From d10eabb3a86dbad14377013286963e3806577837 Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 19 Jun 2017 13:02:42 +0100 Subject: [PATCH 001/251] Warn clearly if natoms doesn't match - issue #17 --- pycgtool/framereader.py | 65 +++++++++++++++++++++++++++++++++-------- test/test_frame.py | 21 ++++++++++++- 2 files changed, 73 insertions(+), 13 deletions(-) diff --git a/pycgtool/framereader.py b/pycgtool/framereader.py index 337d909..096a946 100644 --- a/pycgtool/framereader.py +++ b/pycgtool/framereader.py @@ -10,6 +10,7 @@ import itertools import logging import collections +import warnings import numpy as np @@ -20,7 +21,17 @@ class UnsupportedFormatException(Exception): - pass + def __init__(self, msg=None): + if msg is None: + msg = "Topology/Trajectory format not supported by this reader" + super(UnsupportedFormatException, self).__init__(msg) + + +class NonMatchingSystemError(ValueError): + def __init__(self, msg=None): + if msg is None: + msg = "Number of atoms does not match between topology and trajectory files" + super(NonMatchingSystemError, self).__init__(msg) def get_frame_reader(top, traj=None, frame_start=0, name=None): @@ -30,19 +41,34 @@ def get_frame_reader(top, traj=None, frame_start=0, name=None): ("mdanalysis", FrameReaderMDAnalysis), ]) - try: - return readers[name](top, traj, frame_start) - except KeyError as e: - if name is not None: + nonmatching_atoms = False + + if name is not None: + try: + return readers[name](top, traj, frame_start) + except KeyError as e: e.args = ("Frame reader '{0}' is not a valid option.".format(name),) raise + else: for name, reader in readers.items(): # Return first reader that accepts given files try: - return reader(top, traj, frame_start) - except (UnsupportedFormatException, ImportError) as e: - print(e) + r = reader(top, traj, frame_start) + print() + print("Using '" + name + "' trajectory reader") + r.warn() + print() + return r + except (UnsupportedFormatException, ImportError) as e2: + print("Failed to read using '" + name + "' trajectory reader") + continue + except NonMatchingSystemError: + print("Failed to read using '" + name + "' trajectory reader") + nonmatching_atoms = True continue - raise UnsupportedFormatException("None of the available readers support the trajector format provided, {0} {1}".format(top, traj)) + + if nonmatching_atoms: + raise NonMatchingSystemError + raise UnsupportedFormatException("None of the available readers support the trajector format provided, {0} {1}".format(top, traj)) class FrameReader(metaclass=abc.ABCMeta): @@ -54,6 +80,8 @@ def __init__(self, topname, trajname=None, frame_start=0): self.num_atoms = 0 self.num_frames = 0 + self.warnings = None + def initialise_frame(self, frame): self._initialise_frame(frame) @@ -80,6 +108,11 @@ def read_frame_number(self, number, frame): return False return True + def warn(self): + if self.warnings is not None: + for warning in self.warnings: + logger.warning("WARNING: " + warning) + @abc.abstractmethod def _initialise_frame(self, frame): pass @@ -123,7 +156,7 @@ def __init__(self, topname, trajname=None, frame_start=0): raise if self._traj.numatoms != self.num_atoms: - raise UnsupportedFormatException + raise NonMatchingSystemError self.num_frames = self._traj.numframes def _initialise_frame(self, frame): @@ -184,6 +217,7 @@ def __init__(self, topname, trajname=None, frame_start=0): :param trajname: GROMACS XTC file to read subsequent frames """ FrameReader.__init__(self, topname, trajname, frame_start) + self.warnings = ["MDTraj renames solvent molecules"] try: import mdtraj @@ -193,7 +227,6 @@ def __init__(self, topname, trajname=None, frame_start=0): else: e.msg = "The MDTraj FrameReader requires the module MDTraj (and probably Scipy)" raise - logger.warning("WARNING: Using MDTraj which renames solvent molecules") try: if trajname is None: @@ -209,6 +242,9 @@ def __init__(self, topname, trajname=None, frame_start=0): raise UnsupportedFormatException from e e.args = ("Error opening file '{0}' or '{1}'".format(topname, trajname),) raise + except ValueError as e: + if "xyz must be shape" in repr(e): + raise NonMatchingSystemError from e self.num_atoms = self._traj.n_atoms self.num_frames = self._traj.n_frames @@ -248,9 +284,12 @@ def _read_frame_number(self, number): class FrameReaderMDAnalysis(FrameReader): def __init__(self, topname, trajname=None, frame_start=0): - import MDAnalysis + with warnings.catch_warnings(): + warnings.simplefilter("ignore") + import MDAnalysis super().__init__(topname, trajname, frame_start) + self.warnings = ["MDAnalysis on python 3 is highly experimental!"] try: if trajname is None: @@ -260,6 +299,8 @@ def __init__(self, topname, trajname=None, frame_start=0): except ValueError as e: if "isn't a valid topology format" in repr(e): raise UnsupportedFormatException from e + if "don't have the same number of atoms" in repr(e): + raise NonMatchingSystemError from e raise self.num_atoms = self._traj.atoms.n_atoms diff --git a/test/test_frame.py b/test/test_frame.py index 725d6bd..c90242a 100644 --- a/test/test_frame.py +++ b/test/test_frame.py @@ -7,7 +7,8 @@ from pycgtool.frame import Atom, Residue, Frame from pycgtool.framereader import FrameReaderSimpleTraj, FrameReaderMDAnalysis, FrameReaderMDTraj -from pycgtool.framereader import FrameReader, get_frame_reader, UnsupportedFormatException +from pycgtool.framereader import FrameReader, get_frame_reader +from pycgtool.framereader import UnsupportedFormatException, NonMatchingSystemError try: import mdtraj @@ -217,6 +218,24 @@ def _read_frame_number(self, number): self.assertEqual(frame.number, 1) self.assertEqual(frame.time, 10) + def test_raise_nonmatching_system_all(self): + with self.assertRaises(NonMatchingSystemError): + reader = get_frame_reader("test/data/water.gro", "test/data/sugar.xtc") + + def test_raise_nonmatching_system_simpletraj(self): + with self.assertRaises(NonMatchingSystemError): + reader = FrameReaderSimpleTraj("test/data/water.gro", "test/data/sugar.xtc") + + @unittest.skipIf(not mdtraj_present, "MDTraj or Scipy not present") + def test_raise_nonmatching_system_mdtraj(self): + with self.assertRaises(NonMatchingSystemError): + reader = FrameReaderMDTraj("test/data/water.gro", "test/data/sugar.xtc") + + @unittest.skipIf(not mdanalysis_present, "MDAnalysis not present") + def test_raise_nonmatching_system_mdanalysis(self): + with self.assertRaises(NonMatchingSystemError): + reader = FrameReaderMDAnalysis("test/data/water.gro", "test/data/sugar.xtc") + if __name__ == '__main__': unittest.main() From 61cc346b714b4751e94ef4c20fc379e327d8acee Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 19 Jun 2017 13:52:12 +0100 Subject: [PATCH 002/251] Add trailing blanks to progress bar timer --- pycgtool/interface.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pycgtool/interface.py b/pycgtool/interface.py index 8ca93b8..829d6bd 100644 --- a/pycgtool/interface.py +++ b/pycgtool/interface.py @@ -299,7 +299,7 @@ def _bar(self): def _stop(self): if not self._quiet: time_taken = int(time.clock() - self._start_time) - print(self._bar + " took {0}s".format(time_taken)) + print(self._bar + " took {0} seconds".format(time_taken)) raise StopIteration def _display(self): @@ -307,4 +307,4 @@ def _display(self): time_remain = int((time.clock() - self._start_time) * ((self._maxits - self._its) / self._its)) except ZeroDivisionError: time_remain = "-" - print(self._bar + " {0}s left".format(time_remain), end="\r") + print(self._bar + " {0}s left ".format(time_remain), end="\r") From a13b4cd6b51c52c979b2c097441ee985f90607b2 Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 28 Mar 2017 11:09:22 +0100 Subject: [PATCH 003/251] Add function to write output files --- pycgtool/util.py | 19 +++++++++++++++++++ test/test_util.py | 35 +++++++++++++++++++++++++++++++++++ 2 files changed, 54 insertions(+) diff --git a/pycgtool/util.py b/pycgtool/util.py index 6a08c9d..2802751 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -508,3 +508,22 @@ def unpack(self, string): def tqdm_dummy(iterable, **kwargs): return iterable + + +def file_write_lines(filename, lines=None, backup=True, append=False): + """ + Open a file and write lines to it. + + :param filename: Name of file to open + :param lines: Iterable of lines to write + :param backup: Should the file be backed up if it exists? Disabled if appending + :param append: Should lines be appended to an existing file? + """ + if backup and not append: + backup_file(filename) + + mode = "a" if append else "w" + with open(filename, mode) as f: + if lines is not None: + for line in lines: + print(line, file=f) diff --git a/test/test_util.py b/test/test_util.py index 604fa49..1d7b56b 100644 --- a/test/test_util.py +++ b/test/test_util.py @@ -1,6 +1,8 @@ import unittest import os import logging +import tempfile +import shutil import numpy as np import numpy.testing @@ -8,6 +10,7 @@ from pycgtool.util import tuple_equivalent, extend_graph_chain, stat_moments, transpose_and_sample from pycgtool.util import dir_up, backup_file, sliding, r_squared, dist_with_pbc from pycgtool.util import SimpleEnum, FixedFormatUnpacker +from pycgtool.util import file_write_lines class UtilTest(unittest.TestCase): @@ -199,5 +202,37 @@ def test_fixed_format_unpacker_fortran_repeat(self): self.assertAlmostEqual(12.3, toks[3]) +# TODO test backing up +class UtilFileWriteLinesTest(unittest.TestCase): + def setUp(self): + self.test_dir = tempfile.mkdtemp() + + def tearDown(self): + shutil.rmtree(self.test_dir) + + def test_file_write_lines_empty(self): + filename = os.path.join(self.test_dir, "empty") + file_write_lines(filename) + with open(filename) as f: + self.assertFalse(f.readlines()) + + def test_file_write_lines_list(self): + lines = ["a", "b c", " ", "123 d", "", " %-+# "] + + filename = os.path.join(self.test_dir, "list") + file_write_lines(filename, lines) + with open(filename) as f: + self.assertListEqual(lines, f.read().splitlines()) + + def test_file_write_lines_append(self): + lines = ["a", "b c", "d ", " ef"] + + filename = os.path.join(self.test_dir, "append") + file_write_lines(filename, lines[:2]) + file_write_lines(filename, lines[2:], append=True) + with open(filename) as f: + self.assertListEqual(lines, f.read().splitlines()) + + if __name__ == '__main__': unittest.main() From f12215c12eeb9706a9ced799e658ef647f2d8552 Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 28 Mar 2017 17:03:56 +0100 Subject: [PATCH 004/251] Refactor forcefield output to have functions return lists of lines Add 2 tests to ForceField class --- pycgtool/forcefield.py | 190 +++++++++++++++++++++++----------------- pycgtool/util.py | 26 +++++- test/test_forcefield.py | 36 ++++++++ 3 files changed, 167 insertions(+), 85 deletions(-) diff --git a/pycgtool/forcefield.py b/pycgtool/forcefield.py index 26d8a0f..c23e5bb 100644 --- a/pycgtool/forcefield.py +++ b/pycgtool/forcefield.py @@ -6,7 +6,7 @@ import shutil import functools -from .util import dir_up +from .util import dir_up, any_starts_with, file_write_lines from .parsers import ITP @@ -18,7 +18,7 @@ def __init__(self, name): """ Open a named forcefield directory. If it does not exist it is created. - :param name: Forcefield name to open/create + :param str name: Forcefield name to open/create """ self.dirname = "ff{0}.ff".format(name) os.makedirs(self.dirname, exist_ok=True) @@ -27,14 +27,14 @@ def __init__(self, name): print("#define _FF_PYCGTOOL_{0}".format(name), file=itp) print('#include "martini_v2.2.itp"', file=itp) - dist_dat_dir = os.path.join(dir_up(os.path.realpath(__file__), 2), "data") + data_dir = os.path.join(dir_up(os.path.realpath(__file__), 2), "data") # Copy main MARTINI itp - martini_itp = os.path.join(dist_dat_dir, "martini_v2.2.itp") + martini_itp = os.path.join(data_dir, "martini_v2.2.itp") shutil.copyfile(martini_itp, os.path.join(self.dirname, "martini_v2.2.itp")) # Copy water models - shutil.copyfile(os.path.join(dist_dat_dir, "watermodels.dat"), + shutil.copyfile(os.path.join(data_dir, "watermodels.dat"), os.path.join(self.dirname, "watermodels.dat")) - shutil.copyfile(os.path.join(dist_dat_dir, "w.itp"), + shutil.copyfile(os.path.join(data_dir, "w.itp"), os.path.join(self.dirname, "w.itp")) # Create atomtypes.atp required for correct masses with pdb2gmx @@ -47,54 +47,67 @@ def __init__(self, name): print("PyCGTOOL produced MARTINI force field - {0}".format(name), file=doc) def write(self, filename, mapping, bonds): - nterms, cterms, bothterms = self._write_rtp(filename, mapping, bonds) - self._write_r2b(filename, nterms, cterms, bothterms) + """ + Write RTP and R2B files for this forcefield. + + :param str filename: Filename prefix to use for both files + :param Mapping mapping: CG Mapping object + :param Iterable[Bond] bonds: CG Bonds object + """ + lines, nterms, cterms, bothterms = ForceField.write_rtp(mapping, bonds) + file_write_lines(os.path.join(self.dirname, filename + ".rtp"), lines) + + lines = ForceField.write_r2b(nterms, cterms, bothterms) + file_write_lines(os.path.join(self.dirname, filename + ".r2b"), lines) - def _write_rtp(self, filename, mapping, bonds): + @staticmethod + def bond_section(bonds, section_header, multiplicity=None): + """ + Populate an RTP bond/angle/dihedral section. + + :param iterable[Bond] bonds: Iterable of bonds to add to RTP + :param str section_header: RTP section header i.e. "bonds"/"angles"/"dihedrals" + :param int multiplicity: Multiplicity of dihedral, default is None + :return List[str]: Lines to add to RTP file + """ + ret_lines = [] + if bonds: + ret_lines.append(" [ {0:s} ]".format(section_header)) + for bond in bonds: + line = " " + " ".join(["{0:>4s}".format(atom) for atom in bond.atoms]) + line += " {0:12.5f} {1:12.5f}".format(bond.eqm, bond.fconst) + if multiplicity is not None: + line += " {0:4d}".format(multiplicity) + ret_lines.append(line) + return ret_lines + + @staticmethod + def write_rtp(mapping, bonds): """ - Write a GROMACS .rtp file. + Return lines of a GROMACS RTP file. This file defines the residues present in the forcefield and allows pdb2gmx to be used. - :param filename: Name of the .rtp file to create, N.B. .rtp is appended here - :param mapping: AA->CG mapping from which to collect molecules - :param bonds: BondSet from which to collect bonds + :param Mapping mapping: AA->CG mapping from which to collect molecules + :param BondSet bonds: BondSet from which to collect bonds + :return (list[str], set[str], set[str], set[str]): + List of lines for RTP file, + Set of residues requiring N terminal records, + Set of residues requiring C terminal records, + Set of residues requiring N and C terminal records """ - def write_bond_angle_dih(bonds, section_header, file, multiplicity=None): - if bonds: - print(" [ {0:s} ]".format(section_header), file=file) - for bond in bonds: - line = " " + " ".join(["{0:>4s}".format(atom) for atom in bond.atoms]) - line += " {0:12.5f} {1:12.5f}".format(bond.eqm, bond.fconst) - if multiplicity is not None: - line += " {0:4d}".format(multiplicity) - print(line, file=file) - - def any_starts_with(iterable, char): - """ - Return True if any atoms of any bonds in molecule start with 'char'. - - i.e. if char='-' or '+' is part of polymer. - - :param iterable: Iterable of bond entries to check - :param char: Char to check each atom name for startswith, in '-+' - :return: True if any atom name in molecule bonds starts with char, else False - """ - recurse = functools.partial(any_starts_with, char=char) - if type(iterable) is str: - return iterable.startswith(char) - else: - return any(map(recurse, iterable)) - - def write_residue(name, rtp, strip=None, prepend=""): - print("[ {0} ]".format(prepend + name), file=rtp) - - print(" [ atoms ]", file=rtp) + + def write_residue(name, strip=None, prepend=""): + ret_lines = [ + "[ {0} ]".format(prepend + name), + " [ atoms ]" + ] + for bead in mapping[name]: - # name type charge chg-group - print(" {:>4s} {:>4s} {:3.6f} {:4d}".format( + # name type charge chg-group + ret_lines.append(" {:>4s} {:>4s} {:3.6f} {:4d}".format( bead.name, bead.type, bead.charge, 0 - ), file=rtp) + )) needs_terminal_entry = [False, False] @@ -106,46 +119,61 @@ def write_residue(name, rtp, strip=None, prepend=""): bond_tmp = get_bond[1](name) if strip is not None: bond_tmp = [bond for bond in bond_tmp if not any_starts_with(bond, strip)] - write_bond_angle_dih(bond_tmp, get_bond[0], rtp, - multiplicity=1 if get_bond[0] == "dihedrals" else None) + ret_lines.extend(ForceField.bond_section(bond_tmp, get_bond[0], + multiplicity=1 if get_bond[0] == "dihedrals" else None)) needs_terminal_entry[0] |= any_starts_with(bond_tmp, "-") needs_terminal_entry[1] |= any_starts_with(bond_tmp, "+") - return needs_terminal_entry + return ret_lines, needs_terminal_entry n_terms = set() c_terms = set() both_terms = set() - with open(os.path.join(self.dirname, filename + ".rtp"), "w") as rtp: - print("[ bondedtypes ]", file=rtp) - print(("{:4d}" * 8).format(1, 1, 1, 1, 1, 1, 0, 0), file=rtp) - - for mol in mapping: - # Skip molecules not listed in bonds - if mol not in bonds: - continue - - needs_terminal_entry = write_residue(mol, rtp) - if needs_terminal_entry[0]: - write_residue(mol, rtp, strip="-", prepend="N") - n_terms.add(mol) - if needs_terminal_entry[1]: - write_residue(mol, rtp, strip="+", prepend="C") - c_terms.add(mol) - if all(needs_terminal_entry): - write_residue(mol, rtp, strip=("-", "+"), prepend="2") - both_terms.add(mol) - - return n_terms, c_terms, both_terms - - def _write_r2b(self, filename, n_terms, c_terms, both_terms): - with open(os.path.join(self.dirname, filename + ".r2b"), "w") as r2b: - print("; rtp residue to rtp building block table", file=r2b) - print("; main N-ter C-ter 2-ter", file=r2b) - - for resname in set.union(n_terms, c_terms, both_terms): - nter_str = ("N" + resname) if resname in n_terms else "-" - cter_str = ("C" + resname) if resname in c_terms else "-" - both_ter_str = ("2" + resname) if resname in both_terms else "-" - print("{0:5s} {0:5s} {1:5s} {2:5s} {3:5s}".format(resname, nter_str, cter_str, both_ter_str), file=r2b) + rtp_lines = [ + "[ bondedtypes ]", + ("{:4d}" * 8).format(1, 1, 1, 1, 1, 1, 0, 0) + ] + + for mol in mapping: + # Skip molecules not listed in bonds + if mol not in bonds: + continue + + needs_terminal_entry = write_residue(mol) + if needs_terminal_entry[0]: + rtp_lines.extend(write_residue(mol, strip="-", prepend="N")[0]) + n_terms.add(mol) + if needs_terminal_entry[1]: + rtp_lines.extend(write_residue(mol, strip="+", prepend="C")[0]) + c_terms.add(mol) + if all(needs_terminal_entry): + rtp_lines.extend(write_residue(mol, strip=("-", "+"), prepend="2")[0]) + both_terms.add(mol) + + return rtp_lines, n_terms, c_terms, both_terms + + @staticmethod + def write_r2b(n_terms, c_terms, both_terms): + """ + Return lines of a GROMACS R2B file. + + This file defines names used for chain terminal records for PDB2GMX. + + :param Iterable[str] n_terms: Set of molecule names requiring N terminal records + :param Iterable[str] c_terms: Set of molecule names requiring C terminal records + :param Iterable[str] both_terms: Set of molecule names requiring both terminal records + :return List[str]: Lines of R2B file + """ + ret_lines = [ + "; rtp residue to rtp building block table", + "; main N-ter C-ter 2-ter" + ] + + for resname in sorted(set.union(n_terms, c_terms, both_terms)): + nter_str = ("N" + resname) if resname in n_terms else "-" + cter_str = ("C" + resname) if resname in c_terms else "-" + both_ter_str = ("2" + resname) if resname in both_terms else "-" + ret_lines.append("{0:5s} {0:5s} {1:5s} {2:5s} {3:5s}".format(resname, nter_str, cter_str, both_ter_str)) + + return ret_lines diff --git a/pycgtool/util.py b/pycgtool/util.py index 2802751..a3c92d8 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -9,6 +9,7 @@ import filecmp import logging import re +import functools from collections import namedtuple @@ -357,6 +358,7 @@ def wrap(*args, **kwargs): return wrap +# TODO this gives code analysis warnings from PyCharm when committing changes class SimpleEnum(object): class Enum(object): def __iter__(self): @@ -514,10 +516,10 @@ def file_write_lines(filename, lines=None, backup=True, append=False): """ Open a file and write lines to it. - :param filename: Name of file to open - :param lines: Iterable of lines to write - :param backup: Should the file be backed up if it exists? Disabled if appending - :param append: Should lines be appended to an existing file? + :param str filename: Name of file to open + :param iterable[str] lines: Iterable of lines to write + :param bool backup: Should the file be backed up if it exists? Disabled if appending + :param bool append: Should lines be appended to an existing file? """ if backup and not append: backup_file(filename) @@ -527,3 +529,19 @@ def file_write_lines(filename, lines=None, backup=True, append=False): if lines is not None: for line in lines: print(line, file=f) + + +def any_starts_with(iterable, char): + """ + Return True if any string(s) in nested iterable starts with 'char'. + + :param iterable iterable: Nested iterable of strings to check + :param str char: Char to check each string + :return bool: True if any string in nested iterable starts with char, else False + """ + recurse = functools.partial(any_starts_with, char=char) + if type(iterable) is str: + return iterable.startswith(char) + else: + return any(map(recurse, iterable)) + diff --git a/test/test_forcefield.py b/test/test_forcefield.py index bb4933c..d63c63a 100644 --- a/test/test_forcefield.py +++ b/test/test_forcefield.py @@ -1,17 +1,53 @@ import unittest import os +import collections from pycgtool.forcefield import ForceField +DummyBond = collections.namedtuple("DummyBond", ["atoms", "eqm", "fconst"]) + class ForceFieldTest(unittest.TestCase): def test_create(self): name = "test" dirname = "fftest.ff" + ForceField(name) self.assertTrue(os.path.exists(dirname)) self.assertTrue(os.path.isdir(dirname)) ForceField(name) + def test_bond_section(self): + bonds = [ + DummyBond(["a", "b"], 1, 100), + DummyBond(["b", "c"], 2, 50) + ] + + expected = [" [ dummy ]", + " a b 1.00000 100.00000", + " b c 2.00000 50.00000" + ] + + self.assertListEqual(expected, ForceField.bond_section(bonds, "dummy")) + + def test_r2b(self): + nter = {"a", "b"} + cter = {"a", "c"} + bter = {"a", "d"} + + expected = [ + "; rtp residue to rtp building block table", + "; main N-ter C-ter 2-ter", + "a a Na Ca 2a ", + "b b Nb - - ", + "c c - Cc - ", + "d d - - 2d " + ] + + output = ForceField.write_r2b(nter, cter, bter) + self.assertListEqual(expected[:2], output[:2]) + self.assertListEqual(expected[2:], output[2:]) + + if __name__ == '__main__': unittest.main() From 82b3427cdee747905780ab193ce14b1449aaffdc Mon Sep 17 00:00:00 2001 From: James Graham Date: Thu, 30 Mar 2017 11:33:38 +0100 Subject: [PATCH 005/251] Add test for bond dump file --- pycgtool/bondset.py | 109 ++-- test/data/ALLA_angle.dat | 1001 +++++++++++++++++++++++++++++++++++ test/data/ALLA_dihedral.dat | 1001 +++++++++++++++++++++++++++++++++++ test/data/ALLA_length.dat | 1001 +++++++++++++++++++++++++++++++++++ test/test_bondset.py | 18 + 5 files changed, 3080 insertions(+), 50 deletions(-) create mode 100644 test/data/ALLA_angle.dat create mode 100644 test/data/ALLA_dihedral.dat create mode 100644 test/data/ALLA_length.dat diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index e8184db..08fb7f1 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -17,7 +17,7 @@ from .util import tqdm_dummy as tqdm from .util import sliding, dist_with_pbc, transpose_and_sample -from .util import extend_graph_chain, backup_file +from .util import extend_graph_chain, file_write_lines from .util import vector_len, vector_cross, vector_angle, vector_angle_signed from .parsers.cfg import CFG from .functionalforms import FunctionalForms @@ -252,7 +252,6 @@ def _populate_atom_numbers(self, mapping): index = [bead.name for bead in molmap] for bond in self._molecules[mol]: - # TODO this causes issue #8 try: bond.atom_numbers = [index.index(atom.lstrip("+-")) for atom in bond.atoms] except ValueError as e: @@ -268,11 +267,13 @@ def write_itp(self, filename, mapping): :param mapping: AA->CG Mapping from which to collect bead properties """ self._populate_atom_numbers(mapping) - backup_file(filename) + file_write_lines(filename, self.itp_text(mapping)) - def write_bond_angle_dih(bonds, section_header, itp, print_fconst=True, multiplicity=None, rad2deg=False): + def itp_text(self, mapping): + def write_bond_angle_dih(bonds, section_header, print_fconst=True, multiplicity=None, rad2deg=False): + ret_lines = [] if bonds: - print("\n[ {0:s} ]".format(section_header), file=itp) + ret_lines.append("\n[ {0:s} ]".format(section_header)) for bond in bonds: line = " ".join(["{0:4d}".format(atnum + 1) for atnum in bond.atom_numbers]) eqm = math.degrees(bond.eqm) if rad2deg else bond.eqm @@ -281,41 +282,45 @@ def write_bond_angle_dih(bonds, section_header, itp, print_fconst=True, multipli line += " {0:12.5f}".format(bond.fconst) if multiplicity is not None: line += " {0:4d}".format(multiplicity) - print(line, file=itp) - - with open(filename, "w") as itp: - header = ("; \n" - "; Topology prepared automatically using PyCGTOOL \n" - "; James Graham 2016 \n" - "; University of Southampton \n" - "; https://github.com/jag1g13/pycgtool \n" - ";") - print(header, file=itp) - - # Print molecule - not_calc = " Parameters have not been calculated." - for mol in self._molecules: - if mol not in mapping: - logger.warning("Molecule '{0}' present in bonding file, but not in mapping.".format(mol) + not_calc) - continue - if not all((bond.fconst is not None for bond in self._molecules[mol])): - logger.warning("Molecule '{0}' has no measured bond values.".format(mol) + not_calc) - continue - - print("\n[ moleculetype ]", file=itp) - print("{0:4s} {1:4d}".format(mol, 1), file=itp) - - print("\n[ atoms ]", file=itp) - for i, bead in enumerate(mapping[mol]): - # atnum type resnum resname atname c-group charge (mass) - print("{0:4d} {1:4s} {2:4d} {3:4s} {4:4s} {5:4d} {6:8.3f}".format( - i + 1, bead.type, 1, mol, bead.name, i + 1, bead.charge - ), file=itp) - - write_bond_angle_dih(self.get_bond_lengths(mol), "bonds", itp) - write_bond_angle_dih(self.get_bond_angles(mol), "angles", itp, rad2deg=True) - write_bond_angle_dih(self.get_bond_dihedrals(mol), "dihedrals", itp, multiplicity=1, rad2deg=True) - write_bond_angle_dih(self.get_bond_length_constraints(mol), "constraints", itp, print_fconst=False) + ret_lines.append(line) + + return ret_lines + + ret_lines = [ + ";", + "; Topology prepared automatically using PyCGTOOL", + "; James Graham 2016", + "; University of Southampton", + "; https://github.com/jag1g13/pycgtool", + ";" + ] + + # Print molecule + not_calc = " Parameters have not been calculated." + for mol in self._molecules: + if mol not in mapping: + logger.warning("Molecule '{0}' present in bonding file, but not in mapping.".format(mol) + not_calc) + continue + if not all((bond.fconst is not None for bond in self._molecules[mol])): + logger.warning("Molecule '{0}' has no measured bond values.".format(mol) + not_calc) + continue + + ret_lines.append("\n[ moleculetype ]") + ret_lines.append("{0:4s} {1:4d}".format(mol, 1)) + + ret_lines.append("\n[ atoms ]") + for i, bead in enumerate(mapping[mol], start=1): + # atnum type resnum resname atname c-group charge (mass) + ret_lines.append("{0:4d} {1:4s} {2:4d} {3:4s} {4:4s} {5:4d} {6:8.3f}".format( + i, bead.type, 1, mol, bead.name, i, bead.charge + )) + + ret_lines.extend(write_bond_angle_dih(self.get_bond_lengths(mol), "bonds")) + ret_lines.extend(write_bond_angle_dih(self.get_bond_angles(mol), "angles", rad2deg=True)) + ret_lines.extend(write_bond_angle_dih(self.get_bond_dihedrals(mol), "dihedrals", multiplicity=1, rad2deg=True)) + ret_lines.extend(write_bond_angle_dih(self.get_bond_length_constraints(mol), "constraints", print_fconst=False)) + + return ret_lines def apply(self, frame): """ @@ -387,7 +392,7 @@ def boltzmann_invert(self, progress=False): except ValueError: pass - # TODO add test + # TODO add unit test without file output def dump_values(self, target_number=10000): """ Output measured bond values to files for length, angles and dihedrals. @@ -395,27 +400,31 @@ def dump_values(self, target_number=10000): :param target_number: Approx number of sample measurements to output. If None, all samples will be output """ - def write_bonds_to_file(bonds, filename, rad2deg=False): - with open(filename, "w") as f: - for row in transpose_and_sample((bond.values for bond in bonds), n=target_number): - if rad2deg: - row = [math.degrees(val) for val in row] - print((len(row) * "{:12.5f}").format(*row), file=f) + def get_lines_bonds_to_file(bonds, rad2deg=False): + ret_lines = [] + for row in transpose_and_sample((bond.values for bond in bonds), n=target_number): + if rad2deg: + row = [math.degrees(val) for val in row] + ret_lines.append((len(row) * "{:12.5f}").format(*row)) + return ret_lines for mol in self._molecules: if mol == "SOL": continue bonds = self.get_bond_lengths(mol, with_constr=True) if bonds: - write_bonds_to_file(bonds, "{0}_length.dat".format(mol)) + lines = get_lines_bonds_to_file(bonds) + file_write_lines("{0}_length.dat".format(mol), lines) bonds = self.get_bond_angles(mol) if bonds: - write_bonds_to_file(bonds, "{0}_angle.dat".format(mol), rad2deg=True) + lines = get_lines_bonds_to_file(bonds, rad2deg=True) + file_write_lines("{0}_angle.dat".format(mol), lines) bonds = self.get_bond_dihedrals(mol) if bonds: - write_bonds_to_file(bonds, "{0}_dihedral.dat".format(mol), rad2deg=True) + lines = get_lines_bonds_to_file(bonds, rad2deg=True) + file_write_lines("{0}_dihedral.dat".format(mol), lines) def __len__(self): return len(self._molecules) diff --git a/test/data/ALLA_angle.dat b/test/data/ALLA_angle.dat new file mode 100644 index 0000000..2377679 --- /dev/null +++ b/test/data/ALLA_angle.dat @@ -0,0 +1,1001 @@ + 76.98026 115.93467 109.40350 84.42555 149.74403 99.25974 + 75.62878 105.42109 112.14338 86.37606 151.96346 98.40435 + 70.50335 118.14827 105.66918 81.15248 141.43194 98.30403 + 72.32151 108.59754 102.13610 81.32983 136.97937 100.53963 + 77.97404 119.12349 109.65250 84.20645 147.81346 99.98239 + 83.71318 125.71758 110.85334 81.89284 157.61803 101.85913 + 86.78917 118.38125 114.72019 77.98291 151.09059 104.87222 + 75.84638 115.28435 108.49897 77.09841 133.56749 97.06234 + 75.40909 116.76422 105.68688 79.14868 143.12676 96.45060 + 77.45517 113.63139 108.26685 80.95397 142.19821 101.74004 + 82.03027 114.55203 106.58329 79.05378 155.95543 99.77045 + 77.83048 117.22580 111.35641 88.19590 142.95940 105.32454 + 78.52059 117.36505 111.12029 82.98674 141.91972 101.21238 + 81.00128 114.67688 103.45162 83.42347 140.50797 99.65409 + 79.88771 116.23533 113.45802 90.04975 146.91414 101.51979 + 76.48409 114.83587 108.80308 87.98615 138.47230 102.46918 + 80.33905 116.91385 107.64449 80.99221 140.61323 95.57687 + 79.13166 108.12261 104.60318 82.03296 138.62486 97.08542 + 69.20862 113.62457 108.04056 85.21519 142.94811 98.57035 + 73.55140 110.12947 109.94136 84.85443 132.90592 94.13195 + 71.20315 112.77468 109.38574 80.24045 142.05069 101.10173 + 78.44420 116.07400 111.36742 82.95603 149.10010 95.35860 + 80.40971 109.42269 111.62450 80.29017 137.68226 98.97082 + 83.09091 110.96894 105.70940 82.35477 154.54882 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0.22114 0.21448 0.27147 0.20521 0.18032 + 0.21772 0.22236 0.21855 0.23384 0.21663 0.17639 + 0.22729 0.23170 0.21475 0.25840 0.20129 0.17866 + 0.22484 0.22711 0.21841 0.24261 0.21119 0.18296 diff --git a/test/test_bondset.py b/test/test_bondset.py index 66eb451..9cc6817 100644 --- a/test/test_bondset.py +++ b/test/test_bondset.py @@ -199,3 +199,21 @@ def test_full_itp_sugar(self): def test_duplicate_atoms_in_bond(self): with self.assertRaises(ValueError): bondset = BondSet("test/data/duplicate_atoms.bnd", DummyOptions) + + def test_dump_bonds(self): + measure = BondSet("test/data/sugar.bnd", DummyOptions) + frame = Frame("test/data/sugar.gro", xtc="test/data/sugar.xtc") + mapping = Mapping("test/data/sugar.map", DummyOptions) + cgframe = mapping.apply(frame) + + while frame.next_frame(): + cgframe = mapping.apply(frame, cgframe=cgframe) + measure.apply(cgframe) + + measure.boltzmann_invert() + + measure.dump_values() + + filenames = ("ALLA_length.dat", "ALLA_angle.dat", "ALLA_dihedral.dat") + for filename in filenames: + self.assertTrue(cmp_whitespace_float(filename, os.path.join("test/data", filename), float_rel_error=0.001)) From d2e1a4eccf83febb174e5fe3691bdb223517f798 Mon Sep 17 00:00:00 2001 From: James Graham Date: Thu, 30 Mar 2017 12:17:01 +0100 Subject: [PATCH 006/251] Add test for RTP file lines --- pycgtool/forcefield.py | 3 +- test/test_forcefield.py | 98 ++++++++++++++++++++++++++++++++++++----- 2 files changed, 88 insertions(+), 13 deletions(-) diff --git a/pycgtool/forcefield.py b/pycgtool/forcefield.py index c23e5bb..fe60332 100644 --- a/pycgtool/forcefield.py +++ b/pycgtool/forcefield.py @@ -140,7 +140,8 @@ def write_residue(name, strip=None, prepend=""): if mol not in bonds: continue - needs_terminal_entry = write_residue(mol) + lines, needs_terminal_entry = write_residue(mol) + rtp_lines.extend(lines) if needs_terminal_entry[0]: rtp_lines.extend(write_residue(mol, strip="-", prepend="N")[0]) n_terms.add(mol) diff --git a/test/test_forcefield.py b/test/test_forcefield.py index d63c63a..47c6ed7 100644 --- a/test/test_forcefield.py +++ b/test/test_forcefield.py @@ -4,10 +4,56 @@ from pycgtool.forcefield import ForceField -DummyBond = collections.namedtuple("DummyBond", ["atoms", "eqm", "fconst"]) +DummyBMap = collections.namedtuple("DummyBMap", ["name", "type", "charge"]) + + +class DummyBond: + def __init__(self, atoms, eqm, fconst): + self.atoms = atoms + self.eqm = eqm + self.fconst = fconst + + def __iter__(self): + return iter(self.atoms) + + +class DummyBondSet: + def __init__(self, bonds, name): + self.bonds = bonds + self.name = name + + def __contains__(self, item): + return self.name == item + + def bonds_with_natoms(self, n): + return [bond for bond in self.bonds if len(bond.atoms) == n] + + def get_bond_lengths(self, *args, **kwargs): + return self.bonds_with_natoms(2) + + def get_bond_angles(self, *args, **kwargs): + return self.bonds_with_natoms(3) + + def get_bond_dihedrals(self, *args, **kwargs): + return self.bonds_with_natoms(4) class ForceFieldTest(unittest.TestCase): + def setUp(self): + self.bonds = [ + DummyBond(["a", "b"], 1, 100), + DummyBond(["b", "c"], 2, 50), + DummyBond(["c", "+a"], 3, 20), + ] + + self.mapping = {"Dummy": [ + DummyBMap("a", "a1", 1), + DummyBMap("b", "b2", -1), + DummyBMap("c", "c3", 0), + ]} + + self.bondset = DummyBondSet(self.bonds, "Dummy") + def test_create(self): name = "test" dirname = "fftest.ff" @@ -18,17 +64,14 @@ def test_create(self): ForceField(name) def test_bond_section(self): - bonds = [ - DummyBond(["a", "b"], 1, 100), - DummyBond(["b", "c"], 2, 50) - ] - - expected = [" [ dummy ]", - " a b 1.00000 100.00000", - " b c 2.00000 50.00000" + expected = [ + " [ section ]", + " a b 1.00000 100.00000", + " b c 2.00000 50.00000", + " c +a 3.00000 20.00000" ] - self.assertListEqual(expected, ForceField.bond_section(bonds, "dummy")) + self.assertListEqual(expected, ForceField.bond_section(self.bonds, "section")) def test_r2b(self): nter = {"a", "b"} @@ -45,8 +88,39 @@ def test_r2b(self): ] output = ForceField.write_r2b(nter, cter, bter) - self.assertListEqual(expected[:2], output[:2]) - self.assertListEqual(expected[2:], output[2:]) + self.assertListEqual(expected, output) + + def test_rtp(self): + expected = [ + "[ bondedtypes ]", + " 1 1 1 1 1 1 0 0", + "[ Dummy ]", + " [ atoms ]", + " a a1 1.000000 0", + " b b2 -1.000000 0", + " c c3 0.000000 0", + " [ bonds ]", + " a b 1.00000 100.00000", + " b c 2.00000 50.00000", + " c +a 3.00000 20.00000", + "[ CDummy ]", + " [ atoms ]", + " a a1 1.000000 0", + " b b2 -1.000000 0", + " c c3 0.000000 0", + " [ bonds ]", + " a b 1.00000 100.00000", + " b c 2.00000 50.00000" + ] + + output, nter, cter, bter = ForceField.write_rtp(self.mapping, self.bondset) + + self.maxDiff = None + self.assertListEqual(expected, output) + + self.assertFalse(nter) + self.assertEqual({"Dummy"}, cter) + self.assertFalse(bter) if __name__ == '__main__': From b5b8ab5ef316e514e87fef065d913259d03bb9f3 Mon Sep 17 00:00:00 2001 From: James Graham Date: Thu, 30 Mar 2017 16:47:46 +0100 Subject: [PATCH 007/251] Refactor RTP output --- pycgtool/bondset.py | 13 +++++++ pycgtool/forcefield.py | 75 ++++++++++++++++++++--------------------- pycgtool/mapping.py | 3 ++ test/test_forcefield.py | 30 ++++++++++------- 4 files changed, 70 insertions(+), 51 deletions(-) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index 08fb7f1..ad5700a 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -180,6 +180,19 @@ def _create_angles(mol_bonds): dihedrals = extend_graph_chain(angles, bonds) return angles, dihedrals + def get_bonds(self, mol, natoms, select=lambda x: True): + """ + Return list of bonds from molecule containing natoms atoms. + + :param str mol: Molecule name + :param int natoms: Number of atoms in bond, i.e. 2 for bond length, 3 for angle, 4 for dihedral + :param function select: Optional lambda, return only bonds for which this is True + :return List[Bond]: List of bonds + """ + if natoms == -1: + return [bond for bond in self._molecules[mol] if select(bond)] + return [bond for bond in self._molecules[mol] if len(bond.atoms) == natoms and select(bond)] + def get_bond_lengths(self, mol, with_constr=False): """ Return list of all bond lengths in molecule. May include constraints. diff --git a/pycgtool/forcefield.py b/pycgtool/forcefield.py index fe60332..0768baf 100644 --- a/pycgtool/forcefield.py +++ b/pycgtool/forcefield.py @@ -4,7 +4,6 @@ import os import shutil -import functools from .util import dir_up, any_starts_with, file_write_lines from .parsers import ITP @@ -54,10 +53,10 @@ def write(self, filename, mapping, bonds): :param Mapping mapping: CG Mapping object :param Iterable[Bond] bonds: CG Bonds object """ - lines, nterms, cterms, bothterms = ForceField.write_rtp(mapping, bonds) + lines, nterms, cterms = ForceField.write_rtp(mapping, bonds) file_write_lines(os.path.join(self.dirname, filename + ".rtp"), lines) - lines = ForceField.write_r2b(nterms, cterms, bothterms) + lines = ForceField.write_r2b(nterms, cterms) file_write_lines(os.path.join(self.dirname, filename + ".r2b"), lines) @staticmethod @@ -81,6 +80,11 @@ def bond_section(bonds, section_header, multiplicity=None): ret_lines.append(line) return ret_lines + @staticmethod + def needs_terminal_entries(mol_name, bondset): + bonds = bondset.get_bonds(mol_name, natoms=-1) + return any_starts_with(bonds, "-"), any_starts_with(bonds, "+") + @staticmethod def write_rtp(mapping, bonds): """ @@ -94,68 +98,62 @@ def write_rtp(mapping, bonds): List of lines for RTP file, Set of residues requiring N terminal records, Set of residues requiring C terminal records, - Set of residues requiring N and C terminal records """ - def write_residue(name, strip=None, prepend=""): + def write_residue(mol_name, mol_mapping, strip=None, prepend=""): ret_lines = [ - "[ {0} ]".format(prepend + name), + "[ {0} ]".format(prepend + mol_name), " [ atoms ]" ] - for bead in mapping[name]: + for bead in mol_mapping: # name type charge chg-group ret_lines.append(" {:>4s} {:>4s} {:3.6f} {:4d}".format( bead.name, bead.type, bead.charge, 0 )) - needs_terminal_entry = [False, False] - - get_bond_functions = [("bonds", functools.partial(bonds.get_bond_lengths, with_constr=True)), - ("angles", bonds.get_bond_angles), - ("dihedrals", bonds.get_bond_dihedrals)] + for natoms, (section, multiplicity) in enumerate((("bonds", None), + ("angles", None), + ("dihedrals", 1)), start=2): + if strip is None: + bond_list = bonds.get_bonds(mol_name, natoms) + else: + bond_list = bonds.get_bonds(mol_name, natoms, select=lambda bond: not any_starts_with(bond, strip)) - for get_bond in get_bond_functions: - bond_tmp = get_bond[1](name) - if strip is not None: - bond_tmp = [bond for bond in bond_tmp if not any_starts_with(bond, strip)] - ret_lines.extend(ForceField.bond_section(bond_tmp, get_bond[0], - multiplicity=1 if get_bond[0] == "dihedrals" else None)) - needs_terminal_entry[0] |= any_starts_with(bond_tmp, "-") - needs_terminal_entry[1] |= any_starts_with(bond_tmp, "+") + ret_lines.extend(ForceField.bond_section(bond_list, section, multiplicity)) - return ret_lines, needs_terminal_entry + return ret_lines n_terms = set() c_terms = set() - both_terms = set() rtp_lines = [ "[ bondedtypes ]", ("{:4d}" * 8).format(1, 1, 1, 1, 1, 1, 0, 0) ] - for mol in mapping: - # Skip molecules not listed in bonds - if mol not in bonds: + for mol_name, mol_mapping in mapping.items(): + try: + rtp_lines.extend(write_residue(mol_name, mol_mapping)) + except KeyError: continue - lines, needs_terminal_entry = write_residue(mol) - rtp_lines.extend(lines) + needs_terminal_entry = ForceField.needs_terminal_entries(mol_name, bonds) + if needs_terminal_entry[0]: - rtp_lines.extend(write_residue(mol, strip="-", prepend="N")[0]) - n_terms.add(mol) + rtp_lines.extend(write_residue(mol_name, mol_mapping, strip="-", prepend="N")) + n_terms.add(mol_name) + if needs_terminal_entry[1]: - rtp_lines.extend(write_residue(mol, strip="+", prepend="C")[0]) - c_terms.add(mol) - if all(needs_terminal_entry): - rtp_lines.extend(write_residue(mol, strip=("-", "+"), prepend="2")[0]) - both_terms.add(mol) + rtp_lines.extend(write_residue(mol_name, mol_mapping, strip="+", prepend="C")) + c_terms.add(mol_name) + if needs_terminal_entry[0]: + rtp_lines.extend(write_residue(mol_name, mol_mapping, strip=("-", "+"), prepend="2")) - return rtp_lines, n_terms, c_terms, both_terms + return rtp_lines, n_terms, c_terms @staticmethod - def write_r2b(n_terms, c_terms, both_terms): + def write_r2b(n_terms, c_terms): """ Return lines of a GROMACS R2B file. @@ -163,7 +161,6 @@ def write_r2b(n_terms, c_terms, both_terms): :param Iterable[str] n_terms: Set of molecule names requiring N terminal records :param Iterable[str] c_terms: Set of molecule names requiring C terminal records - :param Iterable[str] both_terms: Set of molecule names requiring both terminal records :return List[str]: Lines of R2B file """ ret_lines = [ @@ -171,10 +168,10 @@ def write_r2b(n_terms, c_terms, both_terms): "; main N-ter C-ter 2-ter" ] - for resname in sorted(set.union(n_terms, c_terms, both_terms)): + for resname in sorted(n_terms | c_terms): nter_str = ("N" + resname) if resname in n_terms else "-" cter_str = ("C" + resname) if resname in c_terms else "-" - both_ter_str = ("2" + resname) if resname in both_terms else "-" + both_ter_str = ("2" + resname) if resname in (n_terms & c_terms) else "-" ret_lines.append("{0:5s} {0:5s} {1:5s} {2:5s} {3:5s}".format(resname, nter_str, cter_str, both_ter_str)) return ret_lines diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index 437103e..a5668b1 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -145,6 +145,9 @@ def __getitem__(self, item): def __iter__(self): return iter(self._mappings) + def items(self): + return self._mappings.items() + def _guess_atom_masses(self): """ Guess atom masses from names diff --git a/test/test_forcefield.py b/test/test_forcefield.py index 47c6ed7..05aee8a 100644 --- a/test/test_forcefield.py +++ b/test/test_forcefield.py @@ -25,17 +25,19 @@ def __init__(self, bonds, name): def __contains__(self, item): return self.name == item - def bonds_with_natoms(self, n): - return [bond for bond in self.bonds if len(bond.atoms) == n] + def get_bonds(self, mol, natoms, select=lambda x: True): + if natoms == -1: + return [bond for bond in self.bonds if select(bond)] + return [bond for bond in self.bonds if len(bond.atoms) == natoms and select(bond)] def get_bond_lengths(self, *args, **kwargs): - return self.bonds_with_natoms(2) + return self.get_bonds(None, 2) def get_bond_angles(self, *args, **kwargs): - return self.bonds_with_natoms(3) + return self.get_bonds(None, 3) def get_bond_dihedrals(self, *args, **kwargs): - return self.bonds_with_natoms(4) + return self.get_bonds(None, 4) class ForceFieldTest(unittest.TestCase): @@ -74,9 +76,8 @@ def test_bond_section(self): self.assertListEqual(expected, ForceField.bond_section(self.bonds, "section")) def test_r2b(self): - nter = {"a", "b"} - cter = {"a", "c"} - bter = {"a", "d"} + nter = {"a", "b", "d"} + cter = {"a", "c", "d"} expected = [ "; rtp residue to rtp building block table", @@ -84,10 +85,10 @@ def test_r2b(self): "a a Na Ca 2a ", "b b Nb - - ", "c c - Cc - ", - "d d - - 2d " + "d d Nd Cd 2d " ] - output = ForceField.write_r2b(nter, cter, bter) + output = ForceField.write_r2b(nter, cter) self.assertListEqual(expected, output) def test_rtp(self): @@ -113,14 +114,19 @@ def test_rtp(self): " b c 2.00000 50.00000" ] - output, nter, cter, bter = ForceField.write_rtp(self.mapping, self.bondset) + output, nter, cter = ForceField.write_rtp(self.mapping, self.bondset) self.maxDiff = None self.assertListEqual(expected, output) self.assertFalse(nter) self.assertEqual({"Dummy"}, cter) - self.assertFalse(bter) + + def test_needs_terminal_entries(self): + nter, cter = ForceField.needs_terminal_entries(self.mapping, self.bondset) + + self.assertFalse(nter) + self.assertTrue(cter) if __name__ == '__main__': From 1780b11ad3a2c45559335a7a690475c9c390a4a2 Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 11 Apr 2017 14:33:11 +0100 Subject: [PATCH 008/251] Add non-file tests for bond measurement dumps --- pycgtool/bondset.py | 39 +++++++++++++++++------------- test/test_bondset.py | 56 ++++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 79 insertions(+), 16 deletions(-) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index ad5700a..fa23f42 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -394,49 +394,56 @@ def boltzmann_invert(self, progress=False): :param progress: Display a progress bar using tqdm if available """ bond_iter = itertools.chain(*self._molecules.values()) - bond_iter_wrap = bond_iter if progress: total = sum(map(len, self._molecules.values())) - bond_iter_wrap = tqdm(bond_iter, total=total, ncols=80) + bond_iter = tqdm(bond_iter, total=total, ncols=80) - for bond in bond_iter_wrap: + for bond in bond_iter: try: bond.boltzmann_invert(temp=self._temperature) except ValueError: pass - # TODO add unit test without file output + @staticmethod + def _get_lines_for_bond_dump(bonds, target_number=None, rad2deg=False): + """ + Return a dump of bond measurements as a list of lines of text. + + :param bonds: Iterable of bonds + :param int target_number: Sample size of bonds to dump - None will dump all bonds + :param bool rad2deg: Should bond measurements be converted from radians to degrees? + :return List[str]: Lines of bond measurements dump + """ + ret_lines = [] + for row in transpose_and_sample((bond.values for bond in bonds), n=target_number): + if rad2deg: + row = [math.degrees(val) for val in row] + ret_lines.append((len(row) * "{:12.5f}").format(*row)) + return ret_lines + def dump_values(self, target_number=10000): """ Output measured bond values to files for length, angles and dihedrals. - :param target_number: Approx number of sample measurements to output. If None, all samples will be output + :param int target_number: Approx number of sample measurements to output. If None, all samples will be output """ - def get_lines_bonds_to_file(bonds, rad2deg=False): - ret_lines = [] - for row in transpose_and_sample((bond.values for bond in bonds), n=target_number): - if rad2deg: - row = [math.degrees(val) for val in row] - ret_lines.append((len(row) * "{:12.5f}").format(*row)) - return ret_lines - for mol in self._molecules: if mol == "SOL": continue bonds = self.get_bond_lengths(mol, with_constr=True) if bonds: - lines = get_lines_bonds_to_file(bonds) + lines = BondSet._get_lines_for_bond_dump(bonds, target_number) file_write_lines("{0}_length.dat".format(mol), lines) bonds = self.get_bond_angles(mol) if bonds: - lines = get_lines_bonds_to_file(bonds, rad2deg=True) + lines = BondSet._get_lines_for_bond_dump(bonds, target_number, rad2deg=True) file_write_lines("{0}_angle.dat".format(mol), lines) bonds = self.get_bond_dihedrals(mol) if bonds: - lines = get_lines_bonds_to_file(bonds, rad2deg=True) + lines = BondSet._get_lines_for_bond_dump(bonds, target_number, rad2deg=True) file_write_lines("{0}_dihedral.dat".format(mol), lines) def __len__(self): diff --git a/test/test_bondset.py b/test/test_bondset.py index 9cc6817..7101398 100644 --- a/test/test_bondset.py +++ b/test/test_bondset.py @@ -2,6 +2,7 @@ import logging import math +import os from pycgtool.bondset import BondSet from pycgtool.frame import Frame @@ -23,6 +24,18 @@ class DummyOptions: generate_dihedrals = False +class DummyBond: + def __init__(self, atoms, eqm, fconst, values=None): + self.atoms = atoms + self.eqm = eqm + self.fconst = fconst + self.values = [] if values is None else values + + def __iter__(self): + return iter(self.atoms) + + +# TODO add setup and teardown to put all files in a tmp directory class BondSetTest(unittest.TestCase): # Columns are: eqm value, standard fc, MARTINI defaults fc invert_test_ref_data = [ @@ -217,3 +230,46 @@ def test_dump_bonds(self): filenames = ("ALLA_length.dat", "ALLA_angle.dat", "ALLA_dihedral.dat") for filename in filenames: self.assertTrue(cmp_whitespace_float(filename, os.path.join("test/data", filename), float_rel_error=0.001)) + + def test_get_lines_for_bond_dump(self): + expected = [ + " 0.00000 1.00000 2.00000", + " 1.00000 2.00000 3.00000", + " 2.00000 3.00000 4.00000", + " 3.00000 4.00000 5.00000" + ] + + bonds = [ + DummyBond(None, None, None, values=[0, 1, 2, 3]), + DummyBond(None, None, None, values=[1, 2, 3, 4]), + DummyBond(None, None, None, values=[2, 3, 4, 5]) + ] + + output = BondSet._get_lines_for_bond_dump(bonds) + + self.assertListEqual(expected, output) + + def test_get_lines_for_bond_dump_sample(self): + expected = [ + " 0.00000 1.00000 2.00000", + " 1.00000 2.00000 3.00000", + " 2.00000 3.00000 4.00000", + " 3.00000 4.00000 5.00000" + ] + + bonds = [ + DummyBond(None, None, None, values=[0, 1, 2, 3]), + DummyBond(None, None, None, values=[1, 2, 3, 4]), + DummyBond(None, None, None, values=[2, 3, 4, 5]) + ] + + nlines = 2 + output = BondSet._get_lines_for_bond_dump(bonds, target_number=nlines) + + self.assertEqual(nlines, len(output)) + + seen = set() + for line in output: + self.assertIn(line, expected) + self.assertNotIn(line, seen) + seen.add(line) From 8f86df005a0241773aeab5ef0fa7a0af466bdae8 Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 11 Apr 2017 15:19:28 +0100 Subject: [PATCH 009/251] Use abstracted file writer for GRO output --- pycgtool/frame.py | 51 +++++++++++++++++++++++++---------------------- 1 file changed, 27 insertions(+), 24 deletions(-) diff --git a/pycgtool/frame.py b/pycgtool/frame.py index c50fb96..b300b8d 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -37,7 +37,7 @@ class Atom: def __init__(self, name, num, type=None, mass=None, charge=None, coords=None): """ Create an atom. - + :param str name: The name of the atom :param int num: The atom number :param str type: The atom type @@ -147,7 +147,7 @@ def __init__(self, gro=None, xtc=None, itp=None, frame_start=0, xtc_reader="simp def instance_from_reader(cls, reader): """ Return Frame instance initialised from existing FrameReader object - + :param FrameReader reader: FrameReader object :return: Frame instance """ @@ -251,41 +251,44 @@ def output(self, filename, format="gro"): :param filename: Name of file to write to :param format: Format to write e.g. 'gro', 'lammps' """ - outputs = {"gro": self._output_gro, - "lammps": self._output_lammps_data} + outputs = {"gro": self._get_gro_lines, + "lammps": self._get_lammps_data_lines} try: - outputs[format](filename) + lines = outputs[format]() + file_write_lines(filename, lines) except KeyError: print("ERROR: Invalid output format {0}, coordinates will not be output.".format(format)) - def _output_lammps_data(self, filename): + def _get_lammps_data_lines(self): """ - Output Frame coordinates in LAMMPS data format. + Return lines of LAMMPS DATA file. + + :return List[str]: Lines of DATA file containing current coordinates - :param filename: Name of DATA file to create """ raise NotImplementedError("LAMMPS Data output has not yet been implemented.") - def _output_gro(self, filename): + def _get_gro_lines(self): """ - Create a GROMACS GRO file from the data in this Frame + Return lines of GRO file. - :param filename: Name of GRO file to create + :return List[str]: Lines of GRO file containing current coordinates """ - backup_file(filename) + ret_lines = [ + self.name, + "{0:5d}".format(self.natoms) + ] - with open(filename, "w") as gro: - print(self.name, file=gro) - print("{0:5d}".format(self.natoms), file=gro) - i = 1 - format_string = "{0:5d}{1:5s}{2:>5s}{3:5d}{4:8.3f}{5:8.3f}{6:8.3f}" - for res in self.residues: - for atom in res: - print(format_string.format(res.num, res.name, - atom.name, i, - *atom.coords), file=gro) - i += 1 - print("{0:10.5f}{1:10.5f}{2:10.5f}".format(*self.box), file=gro) + i = 1 + format_string = "{0:5d}{1:5s}{2:>5s}{3:5d}{4:8.3f}{5:8.3f}{6:8.3f}" + for res in self.residues: + for atom in res: + ret_lines.append(format_string.format(res.num, res.name, atom.name, i, *atom.coords)) + i += 1 + + ret_lines.append("{0:10.5f}{1:10.5f}{2:10.5f}".format(*self.box)) + + return ret_lines def add_residue(self, residue): """ From 49a0c9c3874131c4cb6d393aede44ad94eedbd98 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 21 Jul 2017 14:17:54 +0100 Subject: [PATCH 010/251] Import file writing function --- pycgtool/frame.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pycgtool/frame.py b/pycgtool/frame.py index b300b8d..bcf2dda 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -9,7 +9,7 @@ import numpy as np -from .util import backup_file +from .util import backup_file, file_write_lines from .parsers.cfg import CFG logger = logging.getLogger(__name__) From 9b8156fdf3ef0fcb5c149dde3f1b17c0721c3742 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 21 Jul 2017 15:59:18 +0100 Subject: [PATCH 011/251] Add message to file comparison tests when fails In test_bondset.py --- pycgtool/util.py | 22 +++++++++++++++++----- test/test_bondset.py | 6 ++++-- 2 files changed, 21 insertions(+), 7 deletions(-) diff --git a/pycgtool/util.py b/pycgtool/util.py index a3c92d8..cbb6bd9 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -297,7 +297,7 @@ def r_squared(ref, fit): return 0 -def cmp_whitespace_float(ref_filename, test_filename, float_rel_error=0.01): +def cmp_whitespace_float(ref_filename, test_filename, float_rel_error=0.01, verbose=False): """ Compare two files ignoring spacing on a line and using a tolerance on floats @@ -319,24 +319,36 @@ def float_or_string(string): if filecmp.cmp(ref_filename, test_filename): return True with open(ref_filename) as ref_file, open(test_filename) as test_file: + compare = True for ref_line, test_line in itertools.zip_longest(ref_file, test_file): if ref_line is None or test_line is None: - return False + compare = False + break if ref_line == test_line: continue ref_toks = ref_line.split() test_toks = test_line.split() if len(ref_toks) != len(test_toks): - return False + compare = False + break for ref_tok, test_tok in zip(map(float_or_string, ref_toks), map(float_or_string, test_toks)): if ref_tok != test_tok: if float == type(ref_tok) and float == type(test_tok): if abs(ref_tok - test_tok) > ref_tok * float_rel_error: - return False + compare = False + break else: - return False + compare = False + break + + if not compare: + if verbose: + print("Lines fail comparison:") + print("Ref: {0}".format(ref_line)) + print("Test: {0}".format(test_line)) + return False return True diff --git a/test/test_bondset.py b/test/test_bondset.py index 7101398..1294665 100644 --- a/test/test_bondset.py +++ b/test/test_bondset.py @@ -207,7 +207,8 @@ def test_full_itp_sugar(self): measure.write_itp("sugar_out.itp", mapping) logging.disable(logging.NOTSET) - self.assertTrue(cmp_whitespace_float("sugar_out.itp", "test/data/sugar_out.itp", float_rel_error=0.001)) + self.assertTrue(cmp_whitespace_float("sugar_out.itp", "test/data/sugar_out.itp", + float_rel_error=0.001, verbose=True)) def test_duplicate_atoms_in_bond(self): with self.assertRaises(ValueError): @@ -229,7 +230,8 @@ def test_dump_bonds(self): filenames = ("ALLA_length.dat", "ALLA_angle.dat", "ALLA_dihedral.dat") for filename in filenames: - self.assertTrue(cmp_whitespace_float(filename, os.path.join("test/data", filename), float_rel_error=0.001)) + self.assertTrue(cmp_whitespace_float(filename, os.path.join("test/data", filename), + float_rel_error=0.001, verbose=True)) def test_get_lines_for_bond_dump(self): expected = [ From 16342346b30fd9cd49f6fcde8d21fccd317f6031 Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 24 Jul 2017 10:15:00 +0100 Subject: [PATCH 012/251] Refactor and add tests to cmp_whitespace_float --- pycgtool/util.py | 70 +++++++++++++++++++++++++++---------------- test/test_bondset.py | 10 +++---- test/test_pycgtool.py | 8 +++-- test/test_util.py | 17 ++++++++++- 4 files changed, 70 insertions(+), 35 deletions(-) diff --git a/pycgtool/util.py b/pycgtool/util.py index cbb6bd9..f33fd81 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -297,15 +297,36 @@ def r_squared(ref, fit): return 0 -def cmp_whitespace_float(ref_filename, test_filename, float_rel_error=0.01, verbose=False): +def cmp_file_whitespace_float(ref_filename, test_filename, rtol=0.01, verbose=False): """ Compare two files ignoring spacing on a line and using a tolerance on floats :param ref_filename: Name of reference file :param test_filename: Name of test file - :param float_rel_error: Acceptable relative error on floating point numbers + :param float rtol: Acceptable relative error on floating point numbers + :param bool verbose: Print failing lines :return: True if files are the same, else False """ + if filecmp.cmp(ref_filename, test_filename): + return True + + with open(ref_filename) as ref, open(test_filename) as test: + ref_lines = ref.readlines() + test_lines = test.readlines() + + return cmp_whitespace_float(ref_lines, test_lines, rtol=rtol, verbose=verbose) + + +def cmp_whitespace_float(ref_lines, test_lines, rtol=0.01, verbose=False): + """ + Compare two iterables of lines ignoring spacing on a line and using a tolerance on floats + + :param ref_lines: Iterable of reference lines + :param test_lines: Iterable of test lines + :param float rtol: Acceptable relative error on floating point numbers + :param bool verbose: Print failing lines + :return: True if all lines are the same, else False + """ def float_or_string(string): try: int(string) @@ -316,32 +337,29 @@ def float_or_string(string): except ValueError: return string - if filecmp.cmp(ref_filename, test_filename): - return True - with open(ref_filename) as ref_file, open(test_filename) as test_file: - compare = True - for ref_line, test_line in itertools.zip_longest(ref_file, test_file): - if ref_line is None or test_line is None: - compare = False - break - if ref_line == test_line: - continue - - ref_toks = ref_line.split() - test_toks = test_line.split() - if len(ref_toks) != len(test_toks): - compare = False - break - for ref_tok, test_tok in zip(map(float_or_string, ref_toks), - map(float_or_string, test_toks)): - if ref_tok != test_tok: - if float == type(ref_tok) and float == type(test_tok): - if abs(ref_tok - test_tok) > ref_tok * float_rel_error: - compare = False - break - else: + compare = True + for ref_line, test_line in itertools.zip_longest(ref_lines, test_lines): + if ref_line is None or test_line is None: + compare = False + break + if ref_line == test_line: + continue + + ref_toks = ref_line.split() + test_toks = test_line.split() + if len(ref_toks) != len(test_toks): + compare = False + break + for ref_tok, test_tok in zip(map(float_or_string, ref_toks), + map(float_or_string, test_toks)): + if ref_tok != test_tok: + if float == type(ref_tok) and float == type(test_tok): + if abs(ref_tok - test_tok) > ref_tok * rtol: compare = False break + else: + compare = False + break if not compare: if verbose: diff --git a/test/test_bondset.py b/test/test_bondset.py index 1294665..9835607 100644 --- a/test/test_bondset.py +++ b/test/test_bondset.py @@ -7,7 +7,7 @@ from pycgtool.bondset import BondSet from pycgtool.frame import Frame from pycgtool.mapping import Mapping -from pycgtool.util import cmp_whitespace_float +from pycgtool.util import cmp_file_whitespace_float try: import mdtraj @@ -207,8 +207,8 @@ def test_full_itp_sugar(self): measure.write_itp("sugar_out.itp", mapping) logging.disable(logging.NOTSET) - self.assertTrue(cmp_whitespace_float("sugar_out.itp", "test/data/sugar_out.itp", - float_rel_error=0.001, verbose=True)) + self.assertTrue(cmp_file_whitespace_float("sugar_out.itp", "test/data/sugar_out.itp", + rtol=0.001, verbose=True)) def test_duplicate_atoms_in_bond(self): with self.assertRaises(ValueError): @@ -230,8 +230,8 @@ def test_dump_bonds(self): filenames = ("ALLA_length.dat", "ALLA_angle.dat", "ALLA_dihedral.dat") for filename in filenames: - self.assertTrue(cmp_whitespace_float(filename, os.path.join("test/data", filename), - float_rel_error=0.001, verbose=True)) + self.assertTrue(cmp_file_whitespace_float(filename, os.path.join("test/data", filename), + rtol=0.001, verbose=True)) def test_get_lines_for_bond_dump(self): expected = [ diff --git a/test/test_pycgtool.py b/test/test_pycgtool.py index ab03b97..c18396e 100644 --- a/test/test_pycgtool.py +++ b/test/test_pycgtool.py @@ -14,7 +14,7 @@ mdtraj_present = False from pycgtool.interface import Options -from pycgtool.util import cmp_whitespace_float +from pycgtool.util import cmp_file_whitespace_float from pycgtool.pycgtool import main, map_only @@ -72,8 +72,10 @@ def test_full(self): "-m", "test/data/sugar_only.map", "-b", "test/data/sugar.bnd", ], stdout=subprocess.PIPE, stderr=subprocess.PIPE)) - self.assertTrue(cmp_whitespace_float("out.itp", "test/data/sugar_out.itp", float_rel_error=0.001)) - self.assertTrue(cmp_whitespace_float("out.gro", "test/data/sugar_out.gro", float_rel_error=0.001)) + self.assertTrue(cmp_file_whitespace_float("out.itp", "test/data/sugar_out.itp", + rtol=0.001)) + self.assertTrue(cmp_file_whitespace_float("out.gro", "test/data/sugar_out.gro", + rtol=0.001)) # TODO more tests diff --git a/test/test_util.py b/test/test_util.py index 1d7b56b..9e25996 100644 --- a/test/test_util.py +++ b/test/test_util.py @@ -10,7 +10,7 @@ from pycgtool.util import tuple_equivalent, extend_graph_chain, stat_moments, transpose_and_sample from pycgtool.util import dir_up, backup_file, sliding, r_squared, dist_with_pbc from pycgtool.util import SimpleEnum, FixedFormatUnpacker -from pycgtool.util import file_write_lines +from pycgtool.util import file_write_lines, cmp_whitespace_float class UtilTest(unittest.TestCase): @@ -201,6 +201,21 @@ def test_fixed_format_unpacker_fortran_repeat(self): self.assertEqual("hello", toks[2]) self.assertAlmostEqual(12.3, toks[3]) + def test_cmp_whitespace_text(self): + ref = ["Hello World"] + test = ["Hello World"] + self.assertTrue(cmp_whitespace_float(ref, test)) + test = ["Hello PyCGTOOL"] + self.assertFalse(cmp_whitespace_float(ref, test)) + + def test_cmp_whitespace_float(self): + ref = ["8.3 1.00 -3"] + test = ["8.3 1.00 -3"] + self.assertTrue(cmp_whitespace_float(ref, test)) + test = ["8.3 1.01 -3"] + self.assertFalse(cmp_whitespace_float(ref, test)) + self.assertTrue(cmp_whitespace_float(ref, test, rtol=0.1)) + # TODO test backing up class UtilFileWriteLinesTest(unittest.TestCase): From ba16605abf0da0137b6004611839b64afc2d6bd8 Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 24 Jul 2017 10:59:01 +0100 Subject: [PATCH 013/251] Correctly compare negative numbers in cmp_whitespace_float --- pycgtool/util.py | 39 +++++++++++++++++++++------------------ test/test_util.py | 11 ++++++++--- 2 files changed, 29 insertions(+), 21 deletions(-) diff --git a/pycgtool/util.py b/pycgtool/util.py index f33fd81..166d858 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -327,18 +327,19 @@ def cmp_whitespace_float(ref_lines, test_lines, rtol=0.01, verbose=False): :param bool verbose: Print failing lines :return: True if all lines are the same, else False """ - def float_or_string(string): + def number_or_string(string): try: - int(string) - return string + as_float = float(string) + as_int = int(as_float) + if as_int == as_float: + return as_int + return as_float except ValueError: - try: - return float(string) - except ValueError: - return string + return string compare = True for ref_line, test_line in itertools.zip_longest(ref_lines, test_lines): + # Shortcut trivial comparisons if ref_line is None or test_line is None: compare = False break @@ -350,24 +351,26 @@ def float_or_string(string): if len(ref_toks) != len(test_toks): compare = False break - for ref_tok, test_tok in zip(map(float_or_string, ref_toks), - map(float_or_string, test_toks)): + + # Check for float comparison + for ref_tok, test_tok in zip(map(number_or_string, ref_toks), + map(number_or_string, test_toks)): if ref_tok != test_tok: - if float == type(ref_tok) and float == type(test_tok): - if abs(ref_tok - test_tok) > ref_tok * rtol: + try: + if abs(ref_tok - test_tok) > abs(ref_tok) * rtol: compare = False - break - else: + except TypeError: compare = False - break - if not compare: - if verbose: + if not compare: + break + + if verbose and not compare: print("Lines fail comparison:") print("Ref: {0}".format(ref_line)) print("Test: {0}".format(test_line)) - return False - return True + + return compare def once_wrapper(func): diff --git a/test/test_util.py b/test/test_util.py index 9e25996..813bbf3 100644 --- a/test/test_util.py +++ b/test/test_util.py @@ -209,13 +209,18 @@ def test_cmp_whitespace_text(self): self.assertFalse(cmp_whitespace_float(ref, test)) def test_cmp_whitespace_float(self): - ref = ["8.3 1.00 -3"] - test = ["8.3 1.00 -3"] + ref = ["8.3 1.00 -3 0"] + test = ["8.3 1.00 -3 0.0"] self.assertTrue(cmp_whitespace_float(ref, test)) - test = ["8.3 1.01 -3"] + test = ["8.3 1.01 -3 0"] self.assertFalse(cmp_whitespace_float(ref, test)) self.assertTrue(cmp_whitespace_float(ref, test, rtol=0.1)) + test = ["8.3 1.00 -2.999 0"] + self.assertTrue(cmp_whitespace_float(ref, test)) + test = ["8.3 1.00 -3.001 0"] + self.assertTrue(cmp_whitespace_float(ref, test)) + # TODO test backing up class UtilFileWriteLinesTest(unittest.TestCase): From 828405224f37e404aa4098c5c6d66a76dca75aa2 Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 24 Jul 2017 11:41:45 +0100 Subject: [PATCH 014/251] Collect all failing lines in cmp_whitespace_float --- pycgtool/util.py | 28 +++++++++++++--------------- 1 file changed, 13 insertions(+), 15 deletions(-) diff --git a/pycgtool/util.py b/pycgtool/util.py index 166d858..231d57e 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -337,20 +337,18 @@ def number_or_string(string): except ValueError: return string - compare = True - for ref_line, test_line in itertools.zip_longest(ref_lines, test_lines): + diff_lines = [] + for i, (ref_line, test_line) in enumerate(itertools.zip_longest(ref_lines, test_lines)): # Shortcut trivial comparisons if ref_line is None or test_line is None: - compare = False - break + diff_lines.append((i, ref_line, test_line)) if ref_line == test_line: continue ref_toks = ref_line.split() test_toks = test_line.split() if len(ref_toks) != len(test_toks): - compare = False - break + diff_lines.append((i, ref_line, test_line)) # Check for float comparison for ref_tok, test_tok in zip(map(number_or_string, ref_toks), @@ -358,19 +356,19 @@ def number_or_string(string): if ref_tok != test_tok: try: if abs(ref_tok - test_tok) > abs(ref_tok) * rtol: - compare = False + diff_lines.append((i, ref_line, test_line)) except TypeError: - compare = False - - if not compare: - break + diff_lines.append((i, ref_line, test_line)) - if verbose and not compare: + if verbose and diff_lines: print("Lines fail comparison:") - print("Ref: {0}".format(ref_line)) - print("Test: {0}".format(test_line)) + print(diff_lines) + for i, ref_line, test_line in diff_lines: + print("Line {}".format(i)) + print("Ref: {0}".format(ref_line)) + print("Test: {0}".format(test_line)) - return compare + return len(diff_lines) == 0 def once_wrapper(func): From 319b96a5334a2a41c09dd6af9a3f742cc05042a8 Mon Sep 17 00:00:00 2001 From: James Graham Date: Thu, 27 Jul 2017 15:00:03 +0100 Subject: [PATCH 015/251] Added Makefile to run tests and clean up after --- Makefile | 11 +++++++++++ clean.sh | 2 -- 2 files changed, 11 insertions(+), 2 deletions(-) create mode 100644 Makefile delete mode 100755 clean.sh diff --git a/Makefile b/Makefile new file mode 100644 index 0000000..d7b29de --- /dev/null +++ b/Makefile @@ -0,0 +1,11 @@ +.PHONY: clean +clean: + rm *.itp* *.gro* *.dat* *.json* *.xtc* | true + rm -r *.ff | true + +.PHONY: test +test: + py.test test/ + +.PHONY: check +check: test diff --git a/clean.sh b/clean.sh deleted file mode 100755 index f257ab0..0000000 --- a/clean.sh +++ /dev/null @@ -1,2 +0,0 @@ -rm *.itp* *.gro* *.dat* *.json* *.xtc* -rm -r *.ff From e854feedc4b136148ad72aa274f9b36c69fa153c Mon Sep 17 00:00:00 2001 From: James Graham Date: Wed, 16 Aug 2017 16:15:57 +0100 Subject: [PATCH 016/251] Increase tolerance of bond dump to 0.5pc This covers the difference between libraries for the third dihedral with values close to zero --- pycgtool/util.py | 1 - test/test_bondset.py | 4 ++-- 2 files changed, 2 insertions(+), 3 deletions(-) diff --git a/pycgtool/util.py b/pycgtool/util.py index 231d57e..e4f98e5 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -362,7 +362,6 @@ def number_or_string(string): if verbose and diff_lines: print("Lines fail comparison:") - print(diff_lines) for i, ref_line, test_line in diff_lines: print("Line {}".format(i)) print("Ref: {0}".format(ref_line)) diff --git a/test/test_bondset.py b/test/test_bondset.py index 9835607..1c57452 100644 --- a/test/test_bondset.py +++ b/test/test_bondset.py @@ -230,8 +230,8 @@ def test_dump_bonds(self): filenames = ("ALLA_length.dat", "ALLA_angle.dat", "ALLA_dihedral.dat") for filename in filenames: - self.assertTrue(cmp_file_whitespace_float(filename, os.path.join("test/data", filename), - rtol=0.001, verbose=True)) + self.assertTrue(cmp_file_whitespace_float(os.path.join("test/data", filename), filename, + rtol=0.005, verbose=True)) def test_get_lines_for_bond_dump(self): expected = [ From 46f094e0d5fd05527fa24e8da819583b230baf43 Mon Sep 17 00:00:00 2001 From: jonathan Date: Fri, 12 Oct 2018 13:12:39 +0100 Subject: [PATCH 017/251] added virtual bead class. Virtual bead is determined from map file and uses the center of geometry of other CG beads to define its position --- pycgtool/mapping.py | 58 ++++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 57 insertions(+), 1 deletion(-) diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index 437103e..ee6883a 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -61,6 +61,33 @@ def __len__(self): def __getitem__(self, item): return self.atoms[item] +class VirtualMap(BeadMap): + __slots__ = ["name", "type", "atoms", "charge", "mass", "weights", "weights_dict"] + def __init__(self, name, num, type=None, atoms=None, charge=0, mass=0): + """ + Create a single bead mapping. + + :param str name: The name of the bead + :param int num: The number of the bead + :param str type: The bead type + :param List[str] atoms: The CG bead names from which the bead position is determined + :param float charge: The net charge on the bead + :param float mass: The total bead mass + """ + BeadMap.__init__(self, name, num, type=type, atoms=atoms, charge=charge, mass=mass) + + def update_contruction(self, beads=None): + """ + Create links to CG beads that virutal atoms contructed from + :param beads: + :return: + """ + + + + + + class EmptyBeadError(Exception): """ @@ -91,9 +118,20 @@ def __init__(self, filename, options, itp=None): for mol_name, mol_section in cfg.items(): self._mappings[mol_name] = [] self._manual_charges[mol_name] = False + virtual = False molmap = self._mappings[mol_name] for i, (name, typ, first, *atoms) in enumerate(mol_section): charge = 0 + if name.startswith('@'): + if name == '@v': + virtual = True + name, typ, first, *atoms=mol_section[i][1:] + #ADD CUSTOM ERROR HERE LATER? + else: + raise SyntaxError('"{}" line prefix invalid'.format(name)) + + + try: # Allow optional charge in mapping file charge = float(first) @@ -101,9 +139,14 @@ def __init__(self, filename, options, itp=None): except ValueError: atoms.insert(0, first) assert atoms, "Bead {0} specification contains no atoms".format(name) - newbead = BeadMap(name, i, type=typ, atoms=atoms, charge=charge) + if not virtual: + newbead = BeadMap(name, i, type=typ, atoms=atoms, charge=charge) + else: + newbead = VirtualMap(name, i, type=typ, atoms=atoms, charge=charge) molmap.append(newbead) + # TODO add contructing CG beads to virtual sites? # + # TODO this only works with one moleculetype in one itp - extend this if itp is not None: with CFG(itp) as itp: @@ -238,8 +281,17 @@ def apply(self, frame, cgframe=None): for aares, cgres in zip(frame.yield_resname_in(self._mappings), cgframe): molmap = self._mappings[aares.name] + #TODO currently only 'geom' supported for virtual atom contruction + virtual_beads= [] + virtual_bmap = [] for i, (bead, bmap) in enumerate(zip(cgres, molmap)): ref_coords = aares[bmap[0]].coords + #this is messy, but allows the virtual bead to be specified anywhere in the .map file + if isinstance(bmap, VirtualMap): + virtual_beads.append(bead) + virtual_bmap.append(bmap) + continue + if len(bmap) == 1: bead.coords = ref_coords continue @@ -247,6 +299,10 @@ def apply(self, frame, cgframe=None): coords = np.asarray([aares[atom].coords for atom in bmap], dtype=np.float32) bead.coords = coord_func(ref_coords, coords, cgframe.box, bmap.weights) + for bead, bmap in zip(virtual_beads, virtual_bmap): + coords = np.asarray([cgres[atom].coords for atom in bmap], dtype=np.float32) + bead.coords = coord_func(ref_coords, coords, cgframe.box, bmap.weights) + return cgframe From 10e9edd9427517174ca0cf9bf1a18e9654fe9e46 Mon Sep 17 00:00:00 2001 From: jonathan Date: Fri, 12 Oct 2018 13:15:11 +0100 Subject: [PATCH 018/251] virtual bead class can now be printed to output itp file --- pycgtool/bondset.py | 20 ++++++++++++++++++++ 1 file changed, 20 insertions(+) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index e8184db..90dbd33 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -7,6 +7,7 @@ import itertools import math import logging +from .mapping import VirtualMap import numpy as np @@ -235,6 +236,15 @@ def get_bond_dihedrals(self, mol): """ return [bond for bond in self._molecules[mol] if len(bond.atoms) == 4] + def get_virtual_beads(self, mapping): + """ + Return list of all virtual beads in molecule + :param mapping: + :return: list of virtual beads + """ + return [bead for bead in mapping if isinstance(bead, VirtualMap)] + + def _populate_atom_numbers(self, mapping): """ Add atom numbers to all bonds. @@ -312,11 +322,21 @@ def write_bond_angle_dih(bonds, section_header, itp, print_fconst=True, multipli i + 1, bead.type, 1, mol, bead.name, i + 1, bead.charge ), file=itp) + virtual_beads = self.get_virtual_beads(mapping[mol]) + if len(virtual_beads) != 0: + print("\n[ virtual_sitesn ]", file=itp) + for vbead in virtual_beads: + CGids = [bead.num + 1 for bead in mapping[mol] if bead.name in vbead.atoms] + CGids.sort() + CGids_string = " ".join(map(str,CGids)) + print("{0:^6d} {1:^6d} {2}".format(vbead.num+1, 1, CGids_string), file=itp) + write_bond_angle_dih(self.get_bond_lengths(mol), "bonds", itp) write_bond_angle_dih(self.get_bond_angles(mol), "angles", itp, rad2deg=True) write_bond_angle_dih(self.get_bond_dihedrals(mol), "dihedrals", itp, multiplicity=1, rad2deg=True) write_bond_angle_dih(self.get_bond_length_constraints(mol), "constraints", itp, print_fconst=False) + def apply(self, frame): """ Calculate bond lengths/angles for a given Frame and store into Bonds. From d2964ae78ae659b7d5ab5cc412d46de58de13081 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 12 Oct 2018 13:33:32 +0100 Subject: [PATCH 019/251] Remove Py3.3 and add Py3.7 to Travis CI --- .travis.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.travis.yml b/.travis.yml index 38ca124..7e335f8 100644 --- a/.travis.yml +++ b/.travis.yml @@ -1,9 +1,9 @@ language: python python: - - "3.3" - "3.4" - "3.5" - "3.6" + - "3.7" cache: directories: - $HOME/.cache/pip From a3f877f45517f0af42ad570b0abc5c4717a09ae6 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 12 Oct 2018 13:39:05 +0100 Subject: [PATCH 020/251] Remove Py 3.7 from Travis CI Travis does not yet support Python 3.7 - it will be re-added in the future when it is available --- .travis.yml | 1 - 1 file changed, 1 deletion(-) diff --git a/.travis.yml b/.travis.yml index 7e335f8..78179c6 100644 --- a/.travis.yml +++ b/.travis.yml @@ -3,7 +3,6 @@ python: - "3.4" - "3.5" - "3.6" - - "3.7" cache: directories: - $HOME/.cache/pip From fbeb056d34b2cfd3e4e1d178e9e22ac335942b1d Mon Sep 17 00:00:00 2001 From: jonathan Date: Fri, 12 Oct 2018 15:43:03 +0100 Subject: [PATCH 021/251] Added test for the creation of a virtual bead from a map file --- test/test_mapping.py | 13 ++++++++++++- 1 file changed, 12 insertions(+), 1 deletion(-) diff --git a/test/test_mapping.py b/test/test_mapping.py index c0b7e56..2ac4b05 100644 --- a/test/test_mapping.py +++ b/test/test_mapping.py @@ -4,7 +4,7 @@ import numpy as np -from pycgtool.mapping import Mapping +from pycgtool.mapping import Mapping, VirtualMap from pycgtool.frame import Frame @@ -21,6 +21,16 @@ def test_mapping_create(self): self.assertEqual(3, len(mapping["SOL"][0].atoms)) self.assertEqual("OW", mapping["SOL"][0].atoms[0]) + def test_virtual_mapping_create(self): + mapping = Mapping("test/data/martini3/naphthalene.map", DummyOptions) + self.assertEqual(1, len(mapping)) + self.assertTrue("NAPH" in mapping) + self.assertEqual(5, len(mapping["NAPH"])) + self.assertTrue(isinstance(mapping["NAPH"][2], VirtualMap)) + self.assertEqual(4, len(mapping["NAPH"][2].atoms)) + self.assertEqual("R1", mapping["NAPH"][2].atoms[0]) + + def test_mapping_apply(self): mapping = Mapping("test/data/water.map", DummyOptions) frame = Frame("test/data/water.gro") @@ -81,3 +91,4 @@ def test_mapping_weights_first(self): + From 1cee2cf62d7be14b0d2dc75a6601eb0dbf72f9fd Mon Sep 17 00:00:00 2001 From: jonathan Date: Fri, 12 Oct 2018 15:47:11 +0100 Subject: [PATCH 022/251] Added test data file for previous commit --- test/data/martini3/naphthalene.gro | 21 +++++++++++++++++++++ test/data/martini3/naphthalene.map | 6 ++++++ 2 files changed, 27 insertions(+) create mode 100644 test/data/martini3/naphthalene.gro create mode 100644 test/data/martini3/naphthalene.map diff --git a/test/data/martini3/naphthalene.gro b/test/data/martini3/naphthalene.gro new file mode 100644 index 0000000..27fec36 --- /dev/null +++ b/test/data/martini3/naphthalene.gro @@ -0,0 +1,21 @@ +GROup of MAchos and Cynical Suckers + 18 + 1NAP C1 1 0.001 0.243 -0.000 + 1NAP H1 2 -0.052 0.337 -0.000 + 1NAP C2 3 0.141 0.242 0.000 + 1NAP H2 4 0.195 0.336 0.000 + 1NAP C3 5 0.211 0.121 0.000 + 1NAP H3 6 0.319 0.121 0.000 + 1NAP C4 7 0.141 -0.001 0.000 + 1NAP H4 8 0.197 -0.093 0.000 + 1NAP C5 9 0.001 -0.001 0.000 + 1NAP C6 10 -0.070 -0.122 0.000 + 1NAP H6 11 -0.018 -0.217 0.000 + 1NAP C7 12 -0.210 -0.122 0.000 + 1NAP H7 13 -0.264 -0.215 0.000 + 1NAP C8 14 -0.280 -0.001 0.000 + 1NAP H8 15 -0.388 -0.001 0.000 + 1NAP C9 16 -0.211 0.121 0.000 + 1NAP H9 17 -0.266 0.214 0.000 + 1NAP C10 18 -0.070 0.122 0.000 + 0.00000 0.00000 0.00000 diff --git a/test/data/martini3/naphthalene.map b/test/data/martini3/naphthalene.map new file mode 100644 index 0000000..04ef992 --- /dev/null +++ b/test/data/martini3/naphthalene.map @@ -0,0 +1,6 @@ +[ NAPH ] +R1 TC4 C8 H8 C9 H9 +R2 TC4 C6 H6 C7 H7 +@v R3 TC4 R1 R2 R4 R5 +R4 TC4 C1 H1 C2 H2 +R5 TC4 C3 H3 C4 H4 From 42ffcd42b0584497c6379a459ec68a0cb2e655cc Mon Sep 17 00:00:00 2001 From: Jon Shearer Date: Sat, 13 Oct 2018 19:26:11 +0100 Subject: [PATCH 023/251] added center of mass contruction for virtual sites which can be set using the --advanced option --- pycgtool.py | 1 + pycgtool/bondset.py | 2 +- pycgtool/mapping.py | 41 +++++++++++++++++++++++++++++------------ 3 files changed, 31 insertions(+), 13 deletions(-) diff --git a/pycgtool.py b/pycgtool.py index 3a95b86..140a92a 100755 --- a/pycgtool.py +++ b/pycgtool.py @@ -34,6 +34,7 @@ ("output_xtc", args.outputxtc), ("map_only", not bool(args.bnd)), ("map_center", "geom"), + ("virtual_map_center", "geom"), ("constr_threshold", 100000), ("dump_measurements", bool(args.bnd) and not bool(args.map)), ("dump_n_values", 10000), diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index 90dbd33..70dad36 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -329,7 +329,7 @@ def write_bond_angle_dih(bonds, section_header, itp, print_fconst=True, multipli CGids = [bead.num + 1 for bead in mapping[mol] if bead.name in vbead.atoms] CGids.sort() CGids_string = " ".join(map(str,CGids)) - print("{0:^6d} {1:^6d} {2}".format(vbead.num+1, 1, CGids_string), file=itp) + print("{0:^6d} {1:^6d} {2}".format(vbead.num+1, vbead.gromacs_type_id, CGids_string), file=itp) write_bond_angle_dih(self.get_bond_lengths(mol), "bonds", itp) write_bond_angle_dih(self.get_bond_angles(mol), "angles", itp, rad2deg=True) diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index ee6883a..8472825 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -62,8 +62,9 @@ def __getitem__(self, item): return self.atoms[item] class VirtualMap(BeadMap): - __slots__ = ["name", "type", "atoms", "charge", "mass", "weights", "weights_dict"] - def __init__(self, name, num, type=None, atoms=None, charge=0, mass=0): + __slots__ = ["name", "type", "atoms", "charge", "mass", "weights", "weights_dict", "gromacs_type_id_dict", + "gromacs_type_id"] + def __init__(self, name, num, type=None, atoms=None, charge=0): """ Create a single bead mapping. @@ -72,16 +73,14 @@ def __init__(self, name, num, type=None, atoms=None, charge=0, mass=0): :param str type: The bead type :param List[str] atoms: The CG bead names from which the bead position is determined :param float charge: The net charge on the bead - :param float mass: The total bead mass """ - BeadMap.__init__(self, name, num, type=type, atoms=atoms, charge=charge, mass=mass) + BeadMap.__init__(self, name, num, type=type, atoms=atoms, charge=charge, mass=0.) + self.gromacs_type_id_dict = {"geom":1, "mass":2} + self.gromacs_type_id = self.gromacs_type_id_dict["geom"] + + + - def update_contruction(self, beads=None): - """ - Create links to CG beads that virutal atoms contructed from - :param beads: - :return: - """ @@ -111,6 +110,7 @@ def __init__(self, filename, options, itp=None): """ self._mappings = {} self._map_center = options.map_center + self._virutal_map_center = options.virtual_map_center self._masses_are_set = False with CFG(filename) as cfg: @@ -172,9 +172,19 @@ def __init__(self, filename, options, itp=None): if self._map_center == "mass" and not self._masses_are_set: self._guess_atom_masses() + + if self._virutal_map_center == "mass": + if not self._masses_are_set: + self._guess_atom_masses() + + for molname, mapping in self._mappings.items(): for bmap in mapping: - bmap.weights = bmap.weights_dict[self._map_center] + #TODO this doesn't work! Change this! + if isinstance(bmap, VirtualMap): + bmap.weights = bmap.weights_dict[self._map_center] + else: + bmap.weights = bmap.weights_dict[self._map_center] def __len__(self): return len(self._mappings) @@ -199,7 +209,7 @@ def _guess_atom_masses(self): for mol_mapping in self._mappings.values(): for bead in mol_mapping: - if bead.mass == 0: + if bead.mass == 0 and not isinstance(bead, VirtualMap): mass_array = np.zeros((len(bead.atoms), 1), dtype=np.float32) for i, atom in enumerate(bead.atoms): try: @@ -220,6 +230,13 @@ def _guess_atom_masses(self): mass_array /= bead.mass bead.weights_dict["mass"] = mass_array + #set virtual bead masses# + for virtual_bead in mol_mapping: + if isinstance(virtual_bead, VirtualMap): + mass_array = np.array([bead.mass for bead in virtual_bead], dtype=np.float32) + weights_array = mass_array / sum(mass_array) + virtual_bead.weights_dict["mass"] = weights_array + self._masses_are_set = True def _cg_frame_setup(self, aa_residues, name=None): From e368332c1fccbd8446a2dccbc3dd11136f2de2b6 Mon Sep 17 00:00:00 2001 From: Jon Shearer Date: Sat, 13 Oct 2018 19:27:23 +0100 Subject: [PATCH 024/251] Updated dummy class options --- test/test_bondset.py | 1 + test/test_pycgtool.py | 1 + 2 files changed, 2 insertions(+) diff --git a/test/test_bondset.py b/test/test_bondset.py index 66eb451..6836fce 100644 --- a/test/test_bondset.py +++ b/test/test_bondset.py @@ -18,6 +18,7 @@ class DummyOptions: constr_threshold = 100000 map_center = "geom" + virtual_map_center = "geom" angle_default_fc = False generate_angles = True generate_dihedrals = False diff --git a/test/test_pycgtool.py b/test/test_pycgtool.py index ab03b97..5983a71 100644 --- a/test/test_pycgtool.py +++ b/test/test_pycgtool.py @@ -35,6 +35,7 @@ class PycgtoolTest(unittest.TestCase): ("output_xtc", True), ("map_only", False), ("map_center", "geom"), + ("virtual_map_center", "geom"), ("constr_threshold", 100000), ("dump_measurements", False), ("dump_n_values", 10000), From 2c7c549f71b9ea11ef87dc6c1f81124546541749 Mon Sep 17 00:00:00 2001 From: Jon Shearer Date: Sat, 13 Oct 2018 19:37:05 +0100 Subject: [PATCH 025/251] forgot to add these in previous two commits --- pycgtool/mapping.py | 2 +- test/test_mapping.py | 1 + 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index 8472825..25ee161 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -233,7 +233,7 @@ def _guess_atom_masses(self): #set virtual bead masses# for virtual_bead in mol_mapping: if isinstance(virtual_bead, VirtualMap): - mass_array = np.array([bead.mass for bead in virtual_bead], dtype=np.float32) + mass_array = np.array([bead.mass for bead in virtual_bead], dtype=np.float32gp) weights_array = mass_array / sum(mass_array) virtual_bead.weights_dict["mass"] = weights_array diff --git a/test/test_mapping.py b/test/test_mapping.py index 2ac4b05..089d111 100644 --- a/test/test_mapping.py +++ b/test/test_mapping.py @@ -10,6 +10,7 @@ class DummyOptions: map_center = "geom" + virtual_map_center = "geom" class MappingTest(unittest.TestCase): From f29bcdf86574e93aecc7f323639b578d4099d2bb Mon Sep 17 00:00:00 2001 From: Jon Shearer Date: Sat, 13 Oct 2018 23:13:12 +0100 Subject: [PATCH 026/251] center of mass virtual atom contruction now compatible with itps and auto generation of masses --- pycgtool/mapping.py | 58 ++++++++++++++++++++++++++++---------------- test/test_mapping.py | 25 +++++++++++++++++++ 2 files changed, 62 insertions(+), 21 deletions(-) diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index 25ee161..2396777 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -110,7 +110,7 @@ def __init__(self, filename, options, itp=None): """ self._mappings = {} self._map_center = options.map_center - self._virutal_map_center = options.virtual_map_center + self._virtual_map_center = options.virtual_map_center self._masses_are_set = False with CFG(filename) as cfg: @@ -157,32 +157,48 @@ def __init__(self, filename, options, itp=None): molname = itp["moleculetype"][0][0] for bead in self._mappings[molname]: - mass_array = np.array([[atoms[atom][1]] for atom in bead], dtype=np.float32) - bead.mass = sum(mass_array) - mass_array /= bead.mass - bead.weights_dict["mass"] = mass_array + if not isinstance(bead, VirtualMap): + mass_array = np.array([[atoms[atom][1]] for atom in bead], dtype=np.float32) + bead.mass = sum(mass_array) + mass_array /= bead.mass + bead.weights_dict["mass"] = mass_array + + for atom in bead: + if self._manual_charges[molname]: + logger.warning("Charges assigned in mapping for molecule {0}, ignoring itp charges.".format(molname)) + else: + bead.charge += atoms[atom][0] - for atom in bead: + for bead in self._mappings[molname]: + if isinstance(bead, VirtualMap): + mass_array = np.array( + [real_bead.mass for real_bead in self._mappings[molname] if real_bead.name in bead]) + weights_array = mass_array / sum(mass_array) + bead.weights_dict["mass"] = weights_array if self._manual_charges[molname]: - logger.warning("Charges assigned in mapping for molecule {0}, ignoring itp charges.".format(molname)) + logger.warning( + "Charges assigned in mapping for molecule {0}, ignoring itp charges.".format(molname)) else: - bead.charge += atoms[atom][0] + charges = [real_bead.charge for real_bead in self._mappings[molname] if real_bead.name in bead] + bead.charge = sum(charges) + - self._masses_are_set = True - if self._map_center == "mass" and not self._masses_are_set: - self._guess_atom_masses() + self._masses_are_set = True - if self._virutal_map_center == "mass": - if not self._masses_are_set: + if not self._masses_are_set: + if self._map_center == "mass": self._guess_atom_masses() + if self._virtual_map_center == "mass": + self._guess_atom_masses() + for molname, mapping in self._mappings.items(): for bmap in mapping: - #TODO this doesn't work! Change this! if isinstance(bmap, VirtualMap): - bmap.weights = bmap.weights_dict[self._map_center] + bmap.weights = bmap.weights_dict[self._virtual_map_center] + bmap.gromacs_type_id = bmap.gromacs_type_id_dict[self._virtual_map_center] else: bmap.weights = bmap.weights_dict[self._map_center] @@ -231,11 +247,11 @@ def _guess_atom_masses(self): bead.weights_dict["mass"] = mass_array #set virtual bead masses# - for virtual_bead in mol_mapping: - if isinstance(virtual_bead, VirtualMap): - mass_array = np.array([bead.mass for bead in virtual_bead], dtype=np.float32gp) + for bead in mol_mapping: + if isinstance(bead, VirtualMap): + mass_array = np.array([real_bead.mass for real_bead in mol_mapping if real_bead.name in bead]) weights_array = mass_array / sum(mass_array) - virtual_bead.weights_dict["mass"] = weights_array + bead.weights_dict["mass"] = weights_array self._masses_are_set = True @@ -302,13 +318,13 @@ def apply(self, frame, cgframe=None): virtual_beads= [] virtual_bmap = [] for i, (bead, bmap) in enumerate(zip(cgres, molmap)): - ref_coords = aares[bmap[0]].coords + #this is messy, but allows the virtual bead to be specified anywhere in the .map file if isinstance(bmap, VirtualMap): virtual_beads.append(bead) virtual_bmap.append(bmap) continue - + ref_coords = aares[bmap[0]].coords if len(bmap) == 1: bead.coords = ref_coords continue diff --git a/test/test_mapping.py b/test/test_mapping.py index 089d111..cd711d2 100644 --- a/test/test_mapping.py +++ b/test/test_mapping.py @@ -62,6 +62,12 @@ def test_mapping_weights_geom(self): cg = mapping.apply(frame) np.testing.assert_allclose(np.array([1.5, 1.5, 1.5]), cg[0][0].coords) + def test_virtual_mapping_weights_geom(self): + frame = Frame("test/data/martini3/four.gro") + mapping = Mapping("test/data/martini3/four.map", DummyOptions) + cg = mapping.apply(frame) + np.testing.assert_allclose(np.array([2.5, 2.5, 2.5]), cg[0][2].coords) + def test_mapping_weights_mass(self): frame = Frame("test/data/two.gro") options = DummyOptions() @@ -71,6 +77,15 @@ def test_mapping_weights_mass(self): cg = mapping.apply(frame) np.testing.assert_allclose(np.array([2., 2., 2.]), cg[0][0].coords) + def test_virtual_mapping_weights_mass(self): + frame = Frame("test/data/martini3/four.gro") + options = DummyOptions() + options.virtual_map_center = "mass" + options.map_center = "mass" + mapping = Mapping("test/data/martini3/four.map", options, itp="test/data/martini3/four.itp") + cg = mapping.apply(frame) + np.testing.assert_allclose(np.array([3.0, 3.0, 3.0]), cg[0][2].coords) + def test_mapping_weights_guess_mass(self): frame = Frame("test/data/two.gro") options = DummyOptions() @@ -81,6 +96,16 @@ def test_mapping_weights_guess_mass(self): np.testing.assert_allclose(np.array([1.922575, 1.922575, 1.922575], dtype=np.float32), cg[0][0].coords, rtol=0.01) + def test_virtual_mapping_weights_guess_mass(self): + frame = Frame("test/data/martini3/four.gro") + options = DummyOptions() + options.virtual_map_center = "mass" + mapping = Mapping("test/data/martini3/four.map", options) + cg = mapping.apply(frame) + np.testing.assert_allclose(np.array([2.83337, 2.83337, 2.83337], dtype=np.float32), + cg[0][2].coords, rtol=0.01) + + def test_mapping_weights_first(self): frame = Frame("test/data/two.gro") options = DummyOptions() From 2b7ea9f6f53ec0b88d4ed23b6b7008ae0056e5bc Mon Sep 17 00:00:00 2001 From: Jon Shearer Date: Sat, 13 Oct 2018 23:31:12 +0100 Subject: [PATCH 027/251] test data for virutal site mapping tests --- test/data/martini3/four.gro | 7 +++++++ test/data/martini3/four.itp | 9 +++++++++ test/data/martini3/four.map | 4 ++++ 3 files changed, 20 insertions(+) create mode 100644 test/data/martini3/four.gro create mode 100644 test/data/martini3/four.itp create mode 100644 test/data/martini3/four.map diff --git a/test/data/martini3/four.gro b/test/data/martini3/four.gro new file mode 100644 index 0000000..5c67ba9 --- /dev/null +++ b/test/data/martini3/four.gro @@ -0,0 +1,7 @@ +Test + 4 + 1FOUR C1 1 2.000 2.000 2.000 + 1FOUR H1 2 1.000 1.000 1.000 + 1FOUR C2 3 3.000 3.000 3.000 + 1FOUR N2 4 4.000 4.000 4.000 + 5.00000 5.00000 5.00000 diff --git a/test/data/martini3/four.itp b/test/data/martini3/four.itp new file mode 100644 index 0000000..7f062d8 --- /dev/null +++ b/test/data/martini3/four.itp @@ -0,0 +1,9 @@ +[ moleculetype ] +FOUR 1 + +[ atoms ] + 1 C 1 FOUR C1 1 0.000 1.00 + 2 H 1 FOUR H1 1 0.000 0.00 + 3 C 1 FOUR C2 1 0.000 0.00 + 4 N 1 FOUR N2 1 0.000 1.00 + diff --git a/test/data/martini3/four.map b/test/data/martini3/four.map new file mode 100644 index 0000000..21c9521 --- /dev/null +++ b/test/data/martini3/four.map @@ -0,0 +1,4 @@ +[FOUR] +CD1 C C1 H1 +CD2 C C2 N2 +@v CV1 C CD1 CD2 From 4196f9a2c6c1c3508304e92656a6d2736e5ff046 Mon Sep 17 00:00:00 2001 From: Jon Shearer Date: Sun, 14 Oct 2018 09:14:40 +0100 Subject: [PATCH 028/251] changed test so that it only tests virtual bead contruction with 'mass' option from an itp file --- test/data/martini3/four.itp | 2 +- test/test_mapping.py | 1 - 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/test/data/martini3/four.itp b/test/data/martini3/four.itp index 7f062d8..6544cc7 100644 --- a/test/data/martini3/four.itp +++ b/test/data/martini3/four.itp @@ -5,5 +5,5 @@ FOUR 1 1 C 1 FOUR C1 1 0.000 1.00 2 H 1 FOUR H1 1 0.000 0.00 3 C 1 FOUR C2 1 0.000 0.00 - 4 N 1 FOUR N2 1 0.000 1.00 + 4 N 1 FOUR N2 1 0.000 3.00 diff --git a/test/test_mapping.py b/test/test_mapping.py index cd711d2..4cd33f1 100644 --- a/test/test_mapping.py +++ b/test/test_mapping.py @@ -81,7 +81,6 @@ def test_virtual_mapping_weights_mass(self): frame = Frame("test/data/martini3/four.gro") options = DummyOptions() options.virtual_map_center = "mass" - options.map_center = "mass" mapping = Mapping("test/data/martini3/four.map", options, itp="test/data/martini3/four.itp") cg = mapping.apply(frame) np.testing.assert_allclose(np.array([3.0, 3.0, 3.0]), cg[0][2].coords) From 222d5b9d5172f2421b09b54762875381947bd633 Mon Sep 17 00:00:00 2001 From: Jon Shearer Date: Mon, 15 Oct 2018 09:25:20 +0100 Subject: [PATCH 029/251] removed python 3.3 from support and added coverage --- .travis.yml | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/.travis.yml b/.travis.yml index 38ca124..244840e 100644 --- a/.travis.yml +++ b/.travis.yml @@ -1,6 +1,5 @@ language: python python: - - "3.3" - "3.4" - "3.5" - "3.6" @@ -12,4 +11,4 @@ install: - pip install -r requirements.txt --only-binary=numpy - pip install -r .requirements-test.txt --only-binary=scipy script: - - py.test test/ + - py.test --cov=./ test/ From 1a2804950a3361ca5ff4dc62491cf68b6eb61f6a Mon Sep 17 00:00:00 2001 From: Jon Shearer Date: Mon, 15 Oct 2018 09:32:29 +0100 Subject: [PATCH 030/251] removed coverage, will add this later --- .travis.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.travis.yml b/.travis.yml index 244840e..78179c6 100644 --- a/.travis.yml +++ b/.travis.yml @@ -11,4 +11,4 @@ install: - pip install -r requirements.txt --only-binary=numpy - pip install -r .requirements-test.txt --only-binary=scipy script: - - py.test --cov=./ test/ + - py.test test/ From 1167ec399aacfb1e576ae875991571f93b118777 Mon Sep 17 00:00:00 2001 From: jonathan Date: Mon, 15 Oct 2018 10:46:34 +0100 Subject: [PATCH 031/251] added documentation for virtual site syntax and other options --- doc/source/index.rst | 17 +++++++++++++++++ 1 file changed, 17 insertions(+) diff --git a/doc/source/index.rst b/doc/source/index.rst index 5eece82..26052a5 100644 --- a/doc/source/index.rst +++ b/doc/source/index.rst @@ -90,6 +90,21 @@ Note that bead charges in the MARTINI framework are by convention integers and a [SOL] W P4 OW HW1 HW2 +The Martini 3.0 force field has now introduced the use of virtual sites for polycylic compounds or polysaccharides +in order to improve numerical stability for highly constrained structures. Below is an example of how virtual sites +can be included in the mapping file for naphthalene (see /test/data/martini3/naphthalene.map ). Similar to the previously +described mapping syntax, a virtual site is defined with a prefix of '@v' as follows '@v [name] [type] [charge] [constructing beads]'. +The constructing beads refer to a list of space delimited coarse grained bead names from which the position of the +virtual site will be decided. Currently virtual sites can be constructed from either the center of geometry or mass of +the constructing sites via the --advanced flag. + + [ NAPH ] + R1 TC4 C8 H8 C9 H9 + R2 TC4 C6 H6 C7 H7 + @v R3 TC4 R1 R2 R4 R5 + R4 TC4 C1 H1 C2 H2 + R5 TC4 C3 H3 C4 H4 + Bond Definition ~~~~~~~~~~~~~~~ An example bond definition file for the monosaccharide allose taken from ``test/data/sugar.bnd`` is shown below. @@ -122,6 +137,8 @@ If no angles are defined for a molecule, PyCGTOOL will construct all angles from O5 C1 C2 C3 + + Advanced Usage -------------- From 51ebec9c4067ce8ba6e0d0f4cd723b60b46eba2c Mon Sep 17 00:00:00 2001 From: jonathan Date: Mon, 15 Oct 2018 10:59:24 +0100 Subject: [PATCH 032/251] Fixed formatting --- doc/source/index.rst | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/doc/source/index.rst b/doc/source/index.rst index 26052a5..058befa 100644 --- a/doc/source/index.rst +++ b/doc/source/index.rst @@ -92,11 +92,11 @@ Note that bead charges in the MARTINI framework are by convention integers and a The Martini 3.0 force field has now introduced the use of virtual sites for polycylic compounds or polysaccharides in order to improve numerical stability for highly constrained structures. Below is an example of how virtual sites -can be included in the mapping file for naphthalene (see /test/data/martini3/naphthalene.map ). Similar to the previously -described mapping syntax, a virtual site is defined with a prefix of '@v' as follows '@v [name] [type] [charge] [constructing beads]'. +can be included in the mapping file for naphthalene (see ``/test/data/martini3/naphthalene.map`` ). Similar to the previously +described mapping syntax, a virtual site is defined with a prefix of ``@v`` as follows ``@v [name] [type] [charge] [constructing beads]``. The constructing beads refer to a list of space delimited coarse grained bead names from which the position of the -virtual site will be decided. Currently virtual sites can be constructed from either the center of geometry or mass of -the constructing sites via the --advanced flag. +virtual site will be calculated. Currently virtual sites can be constructed from either the center of geometry or mass of +the constructing sites via the --advanced flag.:: [ NAPH ] R1 TC4 C8 H8 C9 H9 @@ -180,6 +180,7 @@ output Coordinate output format **gro** output_xtc Should a pseudo-CG XTC be created **False**, True map_only Run in mapping-only mode **False**, True map_center Mapping method **geom**, mass +virtual_map_center Virutal site mapping method **geom**, mass constr_threshold Convert stiff bonds to constraints over **100000**, any number dump_measurements Whether to output bond measurements **False**, True dump_n_values How many measurements to output **10000**, any number From 60839888ef8c464995d31e6d1f4a51449b90e0bf Mon Sep 17 00:00:00 2001 From: jonathan Date: Mon, 15 Oct 2018 11:01:35 +0100 Subject: [PATCH 033/251] typos --- doc/source/index.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/source/index.rst b/doc/source/index.rst index 058befa..d6b31bd 100644 --- a/doc/source/index.rst +++ b/doc/source/index.rst @@ -180,7 +180,7 @@ output Coordinate output format **gro** output_xtc Should a pseudo-CG XTC be created **False**, True map_only Run in mapping-only mode **False**, True map_center Mapping method **geom**, mass -virtual_map_center Virutal site mapping method **geom**, mass +virtual_map_center Virtual site mapping method **geom**, mass constr_threshold Convert stiff bonds to constraints over **100000**, any number dump_measurements Whether to output bond measurements **False**, True dump_n_values How many measurements to output **10000**, any number From ca95e7035a84c3cc92497b53e363d1cb07e1523e Mon Sep 17 00:00:00 2001 From: jonathan Date: Mon, 15 Oct 2018 16:52:44 +0100 Subject: [PATCH 034/251] fixed bug where all lines after virtual bead definition were set to virtual beads. Also added a test to check for this bug --- pycgtool/mapping.py | 1 + test/test_mapping.py | 2 ++ 2 files changed, 3 insertions(+) diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index 2396777..7e54477 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -121,6 +121,7 @@ def __init__(self, filename, options, itp=None): virtual = False molmap = self._mappings[mol_name] for i, (name, typ, first, *atoms) in enumerate(mol_section): + virtual = False charge = 0 if name.startswith('@'): if name == '@v': diff --git a/test/test_mapping.py b/test/test_mapping.py index 4cd33f1..c7ad95d 100644 --- a/test/test_mapping.py +++ b/test/test_mapping.py @@ -30,6 +30,8 @@ def test_virtual_mapping_create(self): self.assertTrue(isinstance(mapping["NAPH"][2], VirtualMap)) self.assertEqual(4, len(mapping["NAPH"][2].atoms)) self.assertEqual("R1", mapping["NAPH"][2].atoms[0]) + self.assertEqual(1, [isinstance(bead, VirtualMap) for bead in mapping["NAPH"]].count(True)) + def test_mapping_apply(self): From 9ae76f230f3f824956fffb01c476c7135b586cfd Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 16 Oct 2018 11:46:06 +0100 Subject: [PATCH 035/251] Fix bug with div 0 in progress bar --- pycgtool/interface.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pycgtool/interface.py b/pycgtool/interface.py index 829d6bd..4d1e818 100644 --- a/pycgtool/interface.py +++ b/pycgtool/interface.py @@ -291,7 +291,7 @@ def run(self): @property def _bar(self): - done = int(self._length * (self._its / self._maxits)) + done = self._length if self._maxits == 0 else int(self._length * (self._its / self._maxits)) left = self._length - done width = len(str(self._maxits)) return "{0:-{width}} [".format(self._its, width=width) + done * "#" + left * "-" + "] {0}".format(self._maxits) From af17a86f18075e1a2b0664e79b5193fe3c0a199d Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 16 Oct 2018 12:07:13 +0100 Subject: [PATCH 036/251] Remove fixed todo & rearrange imports in bondset --- pycgtool/bondset.py | 16 ++++++++++++---- pycgtool/util.py | 1 - 2 files changed, 12 insertions(+), 5 deletions(-) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index 545548b..4032bdd 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -17,11 +17,19 @@ except ImportError: from .util import tqdm_dummy as tqdm -from .util import sliding, dist_with_pbc, transpose_and_sample -from .util import backup_file, extend_graph_chainfile_write_lines -from .util import vector_len, vector_cross, vector_angle, vector_angle_signed -from .parsers.cfg import CFG from .functionalforms import FunctionalForms +from .parsers.cfg import CFG +from .util import ( + dist_with_pbc, + extend_graph_chain, + file_write_lines, + sliding, + transpose_and_sample, + vector_angle, + vector_angle_signed, + vector_cross, + vector_len +) logger = logging.getLogger(__name__) diff --git a/pycgtool/util.py b/pycgtool/util.py index e4f98e5..72fa77e 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -388,7 +388,6 @@ def wrap(*args, **kwargs): return wrap -# TODO this gives code analysis warnings from PyCharm when committing changes class SimpleEnum(object): class Enum(object): def __iter__(self): From 688708736147c2798fc881ca998600ede29d4408 Mon Sep 17 00:00:00 2001 From: jonathan Date: Tue, 16 Oct 2018 12:35:45 +0100 Subject: [PATCH 037/251] fixed formatting in multiple places. Also removed outdated TODO statements. --- pycgtool/bondset.py | 3 +-- pycgtool/mapping.py | 28 +++++----------------------- 2 files changed, 6 insertions(+), 25 deletions(-) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index 4032bdd..f330986 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -7,8 +7,6 @@ import itertools import math import logging -from .mapping import VirtualMap - import numpy as np @@ -17,6 +15,7 @@ except ImportError: from .util import tqdm_dummy as tqdm +from .mapping import VirtualMap from .functionalforms import FunctionalForms from .parsers.cfg import CFG from .util import ( diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index 6fd3389..31a29ef 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -61,6 +61,7 @@ def __len__(self): def __getitem__(self, item): return self.atoms[item] + class VirtualMap(BeadMap): __slots__ = ["name", "type", "atoms", "charge", "mass", "weights", "weights_dict", "gromacs_type_id_dict", "gromacs_type_id"] @@ -79,15 +80,6 @@ def __init__(self, name, num, type=None, atoms=None, charge=0): self.gromacs_type_id = self.gromacs_type_id_dict["geom"] - - - - - - - - - class EmptyBeadError(Exception): """ Exception used to indicate that none of the required atoms are present. @@ -127,12 +119,10 @@ def __init__(self, filename, options, itp=None): if name == '@v': virtual = True name, typ, first, *atoms=mol_section[i][1:] - #ADD CUSTOM ERROR HERE LATER? + #TODO ADD CUSTOM ERROR HERE LATER? else: raise SyntaxError('"{}" line prefix invalid'.format(name)) - - try: # Allow optional charge in mapping file charge = float(first) @@ -146,8 +136,6 @@ def __init__(self, filename, options, itp=None): newbead = VirtualMap(name, i, type=typ, atoms=atoms, charge=charge) molmap.append(newbead) - # TODO add contructing CG beads to virtual sites? # - # TODO this only works with one moleculetype in one itp - extend this if itp is not None: with CFG(itp) as itp: @@ -173,7 +161,7 @@ def __init__(self, filename, options, itp=None): for bead in self._mappings[molname]: if isinstance(bead, VirtualMap): mass_array = np.array( - [real_bead.mass for real_bead in self._mappings[molname] if real_bead.name in bead]) + [real_bead.mass for real_bead in self._mappings[molname] if real_bead.name in bead], dtype=np.float32) weights_array = mass_array / sum(mass_array) bead.weights_dict["mass"] = weights_array if self._manual_charges[molname]: @@ -182,9 +170,6 @@ def __init__(self, filename, options, itp=None): else: charges = [real_bead.charge for real_bead in self._mappings[molname] if real_bead.name in bead] bead.charge = sum(charges) - - - self._masses_are_set = True if not self._masses_are_set: @@ -194,7 +179,6 @@ def __init__(self, filename, options, itp=None): if self._virtual_map_center == "mass": self._guess_atom_masses() - for molname, mapping in self._mappings.items(): for bmap in mapping: if isinstance(bmap, VirtualMap): @@ -253,7 +237,7 @@ def _guess_atom_masses(self): #set virtual bead masses# for bead in mol_mapping: if isinstance(bead, VirtualMap): - mass_array = np.array([real_bead.mass for real_bead in mol_mapping if real_bead.name in bead]) + mass_array = np.array([real_bead.mass for real_bead in mol_mapping if real_bead.name in bead], dtype=np.float32) weights_array = mass_array / sum(mass_array) bead.weights_dict["mass"] = weights_array @@ -318,16 +302,14 @@ def apply(self, frame, cgframe=None): for aares, cgres in zip(frame.yield_resname_in(self._mappings), cgframe): molmap = self._mappings[aares.name] - #TODO currently only 'geom' supported for virtual atom contruction virtual_beads= [] virtual_bmap = [] for i, (bead, bmap) in enumerate(zip(cgres, molmap)): - - #this is messy, but allows the virtual bead to be specified anywhere in the .map file if isinstance(bmap, VirtualMap): virtual_beads.append(bead) virtual_bmap.append(bmap) continue + ref_coords = aares[bmap[0]].coords if len(bmap) == 1: bead.coords = ref_coords From f0672a8d94f95da4123a58ee8af05195e5db8b52 Mon Sep 17 00:00:00 2001 From: jonathan Date: Thu, 18 Oct 2018 13:55:40 +0100 Subject: [PATCH 038/251] changed dihedral calculation to use atan2. Changed tolerance for one existing test. --- pycgtool/bondset.py | 13 +++++++------ pycgtool/util.py | 20 ++++++++++++++++++++ test/test_bondset.py | 2 +- 3 files changed, 28 insertions(+), 7 deletions(-) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index f330986..5b8c0dd 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -27,7 +27,8 @@ vector_angle, vector_angle_signed, vector_cross, - vector_len + vector_len, + dihedral_from_vectors ) logger = logging.getLogger(__name__) @@ -377,14 +378,14 @@ def calc_angle(atoms): return math.pi - vector_angle(veca, vecb) def calc_dihedral(atoms): - veca = dist_with_pbc(atoms[0].coords, atoms[1].coords, frame.box) + veca = dist_with_pbc(atoms[1].coords, atoms[0].coords, frame.box) vecb = dist_with_pbc(atoms[1].coords, atoms[2].coords, frame.box) vecc = dist_with_pbc(atoms[2].coords, atoms[3].coords, frame.box) - c1 = vector_cross(veca, vecb) - c2 = vector_cross(vecb, vecc) - - return vector_angle_signed(c1, c2, vecb) + #c1 = vector_cross(veca, vecb) + #c2 = vector_cross(vecb, vecc) + return dihedral_from_vectors(veca, vecb, vecc) + #return vector_angle_signed(c1, c2, vecb) calc = {2: calc_length, 3: calc_angle, diff --git a/pycgtool/util.py b/pycgtool/util.py index 72fa77e..f109e31 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -117,6 +117,26 @@ def vector_angle_signed(a, b, ref=np.array([0., 0., 1.])): signum = math.copysign(1, vector_dot(vector_cross(a, b), ref)) return ang * signum +def dihedral_from_vectors(veca, vecb, vecc): + """ + + :param veca: First vector + :param vecb: Second vector + :param vecc: Third vector + :return: angle in radians + """ + + vecb /= vector_len(vecb) + + # v = projection veca onto the plane perpendicular to vecb # + #minus the component that aligns with vecb# + v = veca - vector_dot(veca, vecb) * vecb + w = vecc - vector_dot(veca, vecb) * vecb + + x = vector_dot(v, w) + y = np.dot(vector_cross(vecb, v), w) + return np.arctan2(y, x) + def tuple_equivalent(tuple1, tuple2): """ diff --git a/test/test_bondset.py b/test/test_bondset.py index 9c945c5..34c25b2 100644 --- a/test/test_bondset.py +++ b/test/test_bondset.py @@ -232,7 +232,7 @@ def test_dump_bonds(self): filenames = ("ALLA_length.dat", "ALLA_angle.dat", "ALLA_dihedral.dat") for filename in filenames: self.assertTrue(cmp_file_whitespace_float(os.path.join("test/data", filename), filename, - rtol=0.005, verbose=True)) + rtol=0.008, verbose=True)) def test_get_lines_for_bond_dump(self): expected = [ From 2876178523c7845fc218d1598b992a5c37485de3 Mon Sep 17 00:00:00 2001 From: jonathan Date: Fri, 19 Oct 2018 10:01:28 +0100 Subject: [PATCH 039/251] fixed bug where the averages and variances angles calculated where not circular. Added some tests to for these new util functions. reduced some tolerances to 0.005 the account for float over/under flow difference between methods --- pycgtool/bondset.py | 5 ++++- pycgtool/functionalforms.py | 21 ++++++++++++++++++--- pycgtool/util.py | 31 +++++++++++++++++++++++++++++++ test/test_bondset.py | 2 +- test/test_pycgtool.py | 4 ++-- test/test_util.py | 16 ++++++++++++++++ 6 files changed, 72 insertions(+), 7 deletions(-) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index 5b8c0dd..18ad53e 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -125,7 +125,7 @@ def __init__(self, filename, options): if self._default_fc: default_forms = ["MartiniDefaultLength", "MartiniDefaultAngle", "MartiniDefaultDihedral"] else: - default_forms = ["Harmonic", "CosHarmonic", "Harmonic"] + default_forms = ["Harmonic", "CosHarmonic", "HarmonicDihedral"] self._functional_forms = [None, None] self._functional_forms.extend(map(lambda x: functional_forms[x], default_forms)) @@ -143,6 +143,9 @@ def __init__(self, filename, options): self._functional_forms[4] = functional_forms[options.dihedral_form] except AttributeError: pass + else: + if options.dihedral_form == "Harmonic": + self._functional_forms[4] = functional_forms["HarmonicDihedral"] with CFG(filename) as cfg: for mol_name, mol_section in cfg.items(): diff --git a/pycgtool/functionalforms.py b/pycgtool/functionalforms.py index 7c35f78..a2f5f5c 100644 --- a/pycgtool/functionalforms.py +++ b/pycgtool/functionalforms.py @@ -3,7 +3,7 @@ import numpy as np -from pycgtool.util import SimpleEnum +from pycgtool.util import SimpleEnum, circular_mean, circular_variance class FunctionalForms(object): @@ -104,13 +104,24 @@ def gromacs_type_id_by_natoms(cls, natoms): class Harmonic(FunctionalForm): gromacs_type_ids = (1, 1, 1) # Consider whether to use improper (type 2) instead, it is actually harmonic - @staticmethod def fconst(values, temp): rt = 8.314 * temp / 1000. var = np.nanvar(values) return rt / var +class HarmonicDihedral(FunctionalForm): + gromacs_type_ids = (1, 1, 1) # Consider whether to use improper (type 2) instead, it is actually harmonic + @staticmethod + def fconst(values, temp): + rt = 8.314 * temp / 1000. + var = circular_variance(values) + return rt / var + + @staticmethod + def eqm(values, temp): + return circular_mean(values) + class CosHarmonic(FunctionalForm): gromacs_type_ids = (None, 2, None) @@ -119,9 +130,13 @@ class CosHarmonic(FunctionalForm): def fconst(values, temp): rt = 8.314 * temp / 1000. mean = CosHarmonic.eqm(values, temp) - var = np.nanvar(values) + var = circular_variance(values) return rt / (math.sin(mean)**2 * var) + @staticmethod + def eqm(values, temp): + return circular_mean(values) + class MartiniDefaultLength(FunctionalForm): gromacs_type_ids = (1, None, None) diff --git a/pycgtool/util.py b/pycgtool/util.py index f109e31..245fbf8 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -67,6 +67,37 @@ def vector_cross(u, v): res[2] = u[0] * v[1] - u[1] * v[0] return res +def circular_mean(values): + """ + return average of values on a cirle + + :param values: array values to average + :return: average + """ + if not isinstance(values, np.ndarray): + values = np.array(values) + + x = np.cos(values) + y = np.sin(values) + vec = np.array([x, y]).T + x_av, y_av = np.nanmean(vec, axis=0) + return np.arctan2(y_av, x_av) + +def circular_variance(values): + """ + return variance of values on a cirle + + :param values: array values + :return: average + """ + if not isinstance(values, np.ndarray): + values = np.array(values) + + mean = circular_mean(values) + diff = np.mod(np.abs(values - mean), np.pi * 2) + var = np.nanmean(np.square(diff)) + return var + @numba.jit(numba.float32(numba.float32[3], numba.float32[3])) def vector_dot(u, v): diff --git a/test/test_bondset.py b/test/test_bondset.py index 34c25b2..9bcdae2 100644 --- a/test/test_bondset.py +++ b/test/test_bondset.py @@ -209,7 +209,7 @@ def test_full_itp_sugar(self): logging.disable(logging.NOTSET) self.assertTrue(cmp_file_whitespace_float("sugar_out.itp", "test/data/sugar_out.itp", - rtol=0.001, verbose=True)) + rtol=0.005, verbose=True)) def test_duplicate_atoms_in_bond(self): with self.assertRaises(ValueError): diff --git a/test/test_pycgtool.py b/test/test_pycgtool.py index 1b4c6eb..37c1267 100644 --- a/test/test_pycgtool.py +++ b/test/test_pycgtool.py @@ -74,9 +74,9 @@ def test_full(self): "-b", "test/data/sugar.bnd", ], stdout=subprocess.PIPE, stderr=subprocess.PIPE)) self.assertTrue(cmp_file_whitespace_float("out.itp", "test/data/sugar_out.itp", - rtol=0.001)) + rtol=0.005)) self.assertTrue(cmp_file_whitespace_float("out.gro", "test/data/sugar_out.gro", - rtol=0.001)) + rtol=0.005)) # TODO more tests diff --git a/test/test_util.py b/test/test_util.py index 813bbf3..ba3a9b1 100644 --- a/test/test_util.py +++ b/test/test_util.py @@ -11,6 +11,7 @@ from pycgtool.util import dir_up, backup_file, sliding, r_squared, dist_with_pbc from pycgtool.util import SimpleEnum, FixedFormatUnpacker from pycgtool.util import file_write_lines, cmp_whitespace_float +from pycgtool.util import circular_mean, circular_variance class UtilTest(unittest.TestCase): @@ -221,6 +222,21 @@ def test_cmp_whitespace_float(self): test = ["8.3 1.00 -3.001 0"] self.assertTrue(cmp_whitespace_float(ref, test)) + def test_circular_mean(self): + values = np.deg2rad(np.array([-175, 165], dtype=np.float32)) + test = np.deg2rad(175.) + self.assertAlmostEqual(circular_mean(values), test, delta=test / 500.) + + values = np.deg2rad(np.array([165, 145], dtype=np.float32)) + test = np.deg2rad(155.) + self.assertAlmostEqual(circular_mean(values), test, delta=test / 500.) + + def test_circular_variance(self): + values = np.deg2rad(np.array([165, 145], dtype=np.float32)) + test_var = np.var(values) + self.assertAlmostEqual( circular_variance(values), test_var, delta=test_var / 500.) + + # TODO test backing up class UtilFileWriteLinesTest(unittest.TestCase): From 350ac49ed5763c6eca2570b4f79ba9b5f5b3444a Mon Sep 17 00:00:00 2001 From: jonathan Date: Fri, 19 Oct 2018 10:04:34 +0100 Subject: [PATCH 040/251] removed atan2 dihedral calculation method as previous method worked --- pycgtool/bondset.py | 12 +++++------- pycgtool/util.py | 20 -------------------- 2 files changed, 5 insertions(+), 27 deletions(-) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index 18ad53e..b3ff166 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -27,8 +27,7 @@ vector_angle, vector_angle_signed, vector_cross, - vector_len, - dihedral_from_vectors + vector_len ) logger = logging.getLogger(__name__) @@ -381,14 +380,13 @@ def calc_angle(atoms): return math.pi - vector_angle(veca, vecb) def calc_dihedral(atoms): - veca = dist_with_pbc(atoms[1].coords, atoms[0].coords, frame.box) + veca = dist_with_pbc(atoms[0].coords, atoms[1].coords, frame.box) vecb = dist_with_pbc(atoms[1].coords, atoms[2].coords, frame.box) vecc = dist_with_pbc(atoms[2].coords, atoms[3].coords, frame.box) - #c1 = vector_cross(veca, vecb) - #c2 = vector_cross(vecb, vecc) - return dihedral_from_vectors(veca, vecb, vecc) - #return vector_angle_signed(c1, c2, vecb) + c1 = vector_cross(veca, vecb) + c2 = vector_cross(vecb, vecc) + return vector_angle_signed(c1, c2, vecb) calc = {2: calc_length, 3: calc_angle, diff --git a/pycgtool/util.py b/pycgtool/util.py index 245fbf8..1b2171f 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -148,26 +148,6 @@ def vector_angle_signed(a, b, ref=np.array([0., 0., 1.])): signum = math.copysign(1, vector_dot(vector_cross(a, b), ref)) return ang * signum -def dihedral_from_vectors(veca, vecb, vecc): - """ - - :param veca: First vector - :param vecb: Second vector - :param vecc: Third vector - :return: angle in radians - """ - - vecb /= vector_len(vecb) - - # v = projection veca onto the plane perpendicular to vecb # - #minus the component that aligns with vecb# - v = veca - vector_dot(veca, vecb) * vecb - w = vecc - vector_dot(veca, vecb) * vecb - - x = vector_dot(v, w) - y = np.dot(vector_cross(vecb, v), w) - return np.arctan2(y, x) - def tuple_equivalent(tuple1, tuple2): """ From d464a6bb212d8eb80c7012993aac206ed22c35de Mon Sep 17 00:00:00 2001 From: jonathan Date: Fri, 19 Oct 2018 10:10:02 +0100 Subject: [PATCH 041/251] tidied up some lines --- pycgtool/util.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pycgtool/util.py b/pycgtool/util.py index 1b2171f..74acddb 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -95,8 +95,8 @@ def circular_variance(values): mean = circular_mean(values) diff = np.mod(np.abs(values - mean), np.pi * 2) - var = np.nanmean(np.square(diff)) - return var + np.nanmean(np.square(diff)) + return np.nanmean(np.square(diff)) @numba.jit(numba.float32(numba.float32[3], numba.float32[3])) From 4e423502751ad64677eb81d22ffbaf94f7e39f9a Mon Sep 17 00:00:00 2001 From: jonathan Date: Fri, 19 Oct 2018 11:06:02 +0100 Subject: [PATCH 042/251] removed unessary mean calculation --- pycgtool/util.py | 1 - 1 file changed, 1 deletion(-) diff --git a/pycgtool/util.py b/pycgtool/util.py index 74acddb..6b5d3e8 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -95,7 +95,6 @@ def circular_variance(values): mean = circular_mean(values) diff = np.mod(np.abs(values - mean), np.pi * 2) - np.nanmean(np.square(diff)) return np.nanmean(np.square(diff)) From c9862090241ac8b062613f73040d2bff579f9998 Mon Sep 17 00:00:00 2001 From: Jon Shearer Date: Fri, 19 Oct 2018 19:23:11 +0100 Subject: [PATCH 043/251] circular variance function fixed and further tests added to check this --- pycgtool/util.py | 4 +++- test/test_util.py | 3 +++ 2 files changed, 6 insertions(+), 1 deletion(-) diff --git a/pycgtool/util.py b/pycgtool/util.py index 6b5d3e8..c4d4492 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -93,8 +93,10 @@ def circular_variance(values): if not isinstance(values, np.ndarray): values = np.array(values) + two_pi = 2 * np.pi mean = circular_mean(values) - diff = np.mod(np.abs(values - mean), np.pi * 2) + diff = values - mean + diff -= np.rint(diff / two_pi ) * two_pi return np.nanmean(np.square(diff)) diff --git a/test/test_util.py b/test/test_util.py index ba3a9b1..84983a6 100644 --- a/test/test_util.py +++ b/test/test_util.py @@ -236,6 +236,9 @@ def test_circular_variance(self): test_var = np.var(values) self.assertAlmostEqual( circular_variance(values), test_var, delta=test_var / 500.) + values = np.deg2rad(np.array([-175, 165], dtype=np.float32)) + self.assertAlmostEqual(circular_variance(values), test_var, delta=test_var / 500.) + # TODO test backing up From ab91d455150165d8ee60c5a08f8085aed8c7c294 Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 22 Oct 2018 20:58:24 +0100 Subject: [PATCH 044/251] Inject mean / variance dependencies into Boltzmann Inversion --- .gitignore | 20 +++++++----- pycgtool/bondset.py | 47 ++++++++++++++++++++-------- pycgtool/functionalforms.py | 60 +++++++++++++++--------------------- test/test_functionalforms.py | 1 + 4 files changed, 72 insertions(+), 56 deletions(-) diff --git a/.gitignore b/.gitignore index a721a33..9ac2dec 100644 --- a/.gitignore +++ b/.gitignore @@ -1,14 +1,20 @@ -*.pyc +# IDE files .idea/ -.cache/ +settings.json + +# Input / Output files +/fftest.ff /*.gro /*.itp -/fftest.ff -/env -/minenv +*.offsets + +# Environment +.cache/ .coverage /cover -/tmp /doc/build +/env +/minenv /nose2-junit.xml -*.offsets +*.pyc +/tmp diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index b3ff166..9f81da3 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -19,6 +19,8 @@ from .functionalforms import FunctionalForms from .parsers.cfg import CFG from .util import ( + circular_mean, + circular_variance, dist_with_pbc, extend_graph_chain, file_write_lines, @@ -120,31 +122,28 @@ def __init__(self, filename, options): self._default_fc = False # Setup default functional forms - functional_forms = FunctionalForms() + functional_forms_map = FunctionalForms() if self._default_fc: default_forms = ["MartiniDefaultLength", "MartiniDefaultAngle", "MartiniDefaultDihedral"] else: - default_forms = ["Harmonic", "CosHarmonic", "HarmonicDihedral"] + default_forms = ["Harmonic", "CosHarmonic", "Harmonic"] self._functional_forms = [None, None] - self._functional_forms.extend(map(lambda x: functional_forms[x], default_forms)) + self._functional_forms.extend(map(lambda x: functional_forms_map[x], default_forms)) try: - self._functional_forms[2] = functional_forms[options.length_form] + self._functional_forms[2] = functional_forms_map[options.length_form] except AttributeError: pass try: - self._functional_forms[3] = functional_forms[options.angle_form] + self._functional_forms[3] = functional_forms_map[options.angle_form] except AttributeError: pass try: - self._functional_forms[4] = functional_forms[options.dihedral_form] + self._functional_forms[4] = functional_forms_map[options.dihedral_form] except AttributeError: pass - else: - if options.dihedral_form == "Harmonic": - self._functional_forms[4] = functional_forms["HarmonicDihedral"] with CFG(filename) as cfg: for mol_name, mol_section in cfg.items(): @@ -153,12 +152,24 @@ def __init__(self, filename, options): angles_defined = False for atomlist in mol_section: + is_angle_or_dihedral = len(atomlist) > 2 + mean_function = circular_mean if is_angle_or_dihedral else np.nanmean + variance_function = circular_variance if is_angle_or_dihedral else np.nanvar + + # Consruct instance of Boltzmann Inversion function and + # injet dependencies for mean and varianc functions try: # TODO consider best way to override default func form # On per bond, or per type basis - func_form = functional_forms[atomlist[-1]] + func_form = functional_forms_map[atomlist[-1]]( + mean_function, + variance_function + ) except AttributeError: - func_form = self._functional_forms[len(atomlist)] + func_form = self._functional_forms[len(atomlist)]( + mean_function, + variance_function + ) if {x for x in atomlist if atomlist.count(x) > 1}: raise ValueError("Defined bond '{0}' contains duplicate atoms".format(atomlist)) @@ -172,11 +183,21 @@ def __init__(self, filename, options): if options.generate_angles: for atomlist in angles: - mol_bonds.append(Bond(atoms=atomlist, func_form=self._functional_forms[3])) + mol_bonds.append( + Bond( + atoms=atomlist, + func_form=self._functional_forms[3] + ) + ) if options.generate_dihedrals: for atomlist in dihedrals: - mol_bonds.append(Bond(atoms=atomlist, func_form=self._functional_forms[4])) + mol_bonds.append( + Bond( + atoms=atomlist, + func_form=self._functional_forms[4] + ) + ) @staticmethod def _create_angles(mol_bonds): diff --git a/pycgtool/functionalforms.py b/pycgtool/functionalforms.py index a2f5f5c..1a2a848 100644 --- a/pycgtool/functionalforms.py +++ b/pycgtool/functionalforms.py @@ -25,7 +25,7 @@ def _refresh(cls): for subclass in FunctionalForm.__subclasses__(): name = subclass.__name__ if name not in cls.FormsEnum: - enum_dict[name] = subclass() + enum_dict[name] = subclass cls.FormsEnum = SimpleEnum.enum_from_dict("FormsEnum", enum_dict) @@ -52,11 +52,19 @@ def __contains__(self, item): class FunctionalForm(object, metaclass=abc.ABCMeta): """ Parent class of any functional form used in Boltzmann Inversion to convert variance to a force constant. - - New functional forms must define a static __call__ method. """ - @staticmethod - def eqm(values, temp): + def __init__(self, mean_func=np.nanmean, variance_func=np.nanvar): + """ + Inject functions for calculating the mean and variance into the + Boltzmann Inversion equations. + + :param mean_func: Function to calculate the mean - default is np.nanmean + :param variance_func: Function to calculate the variance - default is np.nanvar + """ + self._mean_func = mean_func + self._variance_func = variance_func + + def eqm(self, values, temp): """ Calculate equilibrium value. May be overridden by functional forms. @@ -65,10 +73,10 @@ def eqm(values, temp): :param temp: Temperature of simulation :return: Calculated equilibrium value """ - return np.nanmean(values) + return self._mean_func(values) - @abc.abstractstaticmethod - def fconst(values, temp): + @abc.abstractmethod + def fconst(self, values, temp): """ Calculate force constant. Abstract static method to be defined by all functional forms. @@ -104,59 +112,39 @@ def gromacs_type_id_by_natoms(cls, natoms): class Harmonic(FunctionalForm): gromacs_type_ids = (1, 1, 1) # Consider whether to use improper (type 2) instead, it is actually harmonic - @staticmethod - def fconst(values, temp): - rt = 8.314 * temp / 1000. - var = np.nanvar(values) - return rt / var -class HarmonicDihedral(FunctionalForm): - gromacs_type_ids = (1, 1, 1) # Consider whether to use improper (type 2) instead, it is actually harmonic - @staticmethod - def fconst(values, temp): + def fconst(self, values, temp): rt = 8.314 * temp / 1000. - var = circular_variance(values) + var = self._variance_func(values) return rt / var - @staticmethod - def eqm(values, temp): - return circular_mean(values) - class CosHarmonic(FunctionalForm): gromacs_type_ids = (None, 2, None) - @staticmethod - def fconst(values, temp): + def fconst(self, values, temp): rt = 8.314 * temp / 1000. - mean = CosHarmonic.eqm(values, temp) - var = circular_variance(values) + mean = self.eqm(values, temp) + var = self._variance_func(values) return rt / (math.sin(mean)**2 * var) - @staticmethod - def eqm(values, temp): - return circular_mean(values) - class MartiniDefaultLength(FunctionalForm): gromacs_type_ids = (1, None, None) - @staticmethod - def fconst(values, temp): + def fconst(self, values, temp): return 1250. class MartiniDefaultAngle(FunctionalForm): gromacs_type_ids = (None, 2, None) - @staticmethod - def fconst(values, temp): + def fconst(self, values, temp): return 25. class MartiniDefaultDihedral(FunctionalForm): gromacs_type_ids = (None, None, 1) - @staticmethod - def fconst(values, temp): + def fconst(self, values, temp): return 50. diff --git a/test/test_functionalforms.py b/test/test_functionalforms.py index b68da28..27a8278 100644 --- a/test/test_functionalforms.py +++ b/test/test_functionalforms.py @@ -3,6 +3,7 @@ from pycgtool.functionalforms import FunctionalForms, FunctionalForm +# TODO test injection of mean / variance functions class FunctionalFormTest(unittest.TestCase): def test_functional_form(self): funcs = FunctionalForms() From 2229ccd53ac86c6fb9d07ae0a04113cde3852a76 Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 22 Oct 2018 21:31:03 +0100 Subject: [PATCH 045/251] Add tests for dependency injection into Boltzmann Inversion --- .gitignore | 1 + test/test_functionalforms.py | 45 ++++++++++++++++++++++++++++++++++++ 2 files changed, 46 insertions(+) diff --git a/.gitignore b/.gitignore index 9ac2dec..8e42f53 100644 --- a/.gitignore +++ b/.gitignore @@ -1,6 +1,7 @@ # IDE files .idea/ settings.json +.vscode/ # Input / Output files /fftest.ff diff --git a/test/test_functionalforms.py b/test/test_functionalforms.py index 27a8278..b59682e 100644 --- a/test/test_functionalforms.py +++ b/test/test_functionalforms.py @@ -1,6 +1,9 @@ import unittest +import numpy as np + from pycgtool.functionalforms import FunctionalForms, FunctionalForm +from pycgtool.util import circular_mean, circular_variance # TODO test injection of mean / variance functions @@ -29,5 +32,47 @@ def fconst(values, temp): self.assertEqual("TestResultEqm", funcs.TestFunc.eqm(None, None)) self.assertEqual("TestResultFconst", funcs.TestFunc.fconst(None, None)) + def test_inject_mean_function(self): + """ + Test injecting mean function into Boltzmann Inversion + """ + funcs = FunctionalForms() + vals = [0.25 * np.pi, 1.75 * np.pi] + + func = funcs["Harmonic"]() + + np.testing.assert_allclose( + func.eqm(vals, None), np.pi + ) + + func = funcs["Harmonic"]( + mean_func=circular_mean + ) + + np.testing.assert_allclose( + func.eqm(vals, None), 0, + atol=1e-6 + ) + + def test_inject_variance_function(self): + """ + Test injecting variance function into Boltzmann Inversion + """ + funcs = FunctionalForms() + + func = funcs["Harmonic"]( + variance_func=circular_variance + ) + + vals = [0, 0.5 * np.pi] + ref = func.fconst(vals, 300) + + vals = [0.25 * np.pi, 1.75 * np.pi] + np.testing.assert_allclose( + func.fconst(vals, 300), ref, + atol=0 + ) + + if __name__ == '__main__': unittest.main() From b777addcf0aa8289d12aacf6b4651de189b033d7 Mon Sep 17 00:00:00 2001 From: James Graham Date: Wed, 24 Oct 2018 09:06:56 +0100 Subject: [PATCH 046/251] Remove imports which are no longer necessary --- pycgtool/functionalforms.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pycgtool/functionalforms.py b/pycgtool/functionalforms.py index 1a2a848..6d5b024 100644 --- a/pycgtool/functionalforms.py +++ b/pycgtool/functionalforms.py @@ -3,7 +3,7 @@ import numpy as np -from pycgtool.util import SimpleEnum, circular_mean, circular_variance +from pycgtool.util import SimpleEnum class FunctionalForms(object): From 1b87e2cbd50462f323b1e168a2d8d48462bb6050 Mon Sep 17 00:00:00 2001 From: James Graham Date: Wed, 24 Oct 2018 09:13:32 +0100 Subject: [PATCH 047/251] Remove completed TODO --- test/test_functionalforms.py | 1 - 1 file changed, 1 deletion(-) diff --git a/test/test_functionalforms.py b/test/test_functionalforms.py index b59682e..93c927f 100644 --- a/test/test_functionalforms.py +++ b/test/test_functionalforms.py @@ -6,7 +6,6 @@ from pycgtool.util import circular_mean, circular_variance -# TODO test injection of mean / variance functions class FunctionalFormTest(unittest.TestCase): def test_functional_form(self): funcs = FunctionalForms() From 98b60f2e373a9953b7b8b53263ff56b7bafe8b3a Mon Sep 17 00:00:00 2001 From: jonathan Date: Thu, 8 Nov 2018 17:41:59 +0000 Subject: [PATCH 048/251] fixed bug where if angles/dihedral were autogenerated then script would fail --- pycgtool/bondset.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index 9f81da3..982c009 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -186,7 +186,7 @@ def __init__(self, filename, options): mol_bonds.append( Bond( atoms=atomlist, - func_form=self._functional_forms[3] + func_form=self._functional_forms[3](circular_mean, circular_variance) ) ) @@ -195,7 +195,7 @@ def __init__(self, filename, options): mol_bonds.append( Bond( atoms=atomlist, - func_form=self._functional_forms[4] + func_form=self._functional_forms[4](circular_mean, circular_variance) ) ) From 52c47ecffbc99cd3cb3215d52bef65617cdab5ba Mon Sep 17 00:00:00 2001 From: Jon Shearer Date: Fri, 7 Dec 2018 14:01:09 +0000 Subject: [PATCH 049/251] beads that are virtual sites are now set to zero --- pycgtool/bondset.py | 14 +++++++++++--- 1 file changed, 11 insertions(+), 3 deletions(-) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index 982c009..0ae6af5 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -324,6 +324,8 @@ def write_itp(self, filename, mapping): file_write_lines(filename, self.itp_text(mapping)) def itp_text(self, mapping): + atom_template = {"nomass": "{0:4d} {1:4s} {2:4d} {3:4s} {4:4s} {5:4d} {6:8.3f}", + "mass": "{0:4d} {1:4s} {2:4d} {3:4s} {4:4s} {5:4d} {6:8.3f} {7:8.3f}"} def write_bond_angle_dih(bonds, section_header, print_fconst=True, multiplicity=None, rad2deg=False): ret_lines = [] if bonds: @@ -363,11 +365,17 @@ def write_bond_angle_dih(bonds, section_header, print_fconst=True, multiplicity= ret_lines.append("{0:4s} {1:4d}".format(mol, 1)) ret_lines.append("\n[ atoms ]") + for i, bead in enumerate(mapping[mol], start=1): # atnum type resnum resname atname c-group charge (mass) - ret_lines.append("{0:4d} {1:4s} {2:4d} {3:4s} {4:4s} {5:4d} {6:8.3f}".format( - i, bead.type, 1, mol, bead.name, i, bead.charge - )) + if isinstance(bead, VirtualMap): + ret_lines.append(atom_template["mass"].format( + i, bead.type, 1, mol, bead.name, i, bead.charge, bead.mass + )) + else: + ret_lines.append(atom_template["nomass"].format( + i, bead.type, 1, mol, bead.name, i, bead.charge + )) virtual_beads = self.get_virtual_beads(mapping[mol]) if len(virtual_beads) != 0: From 70b036cd644d3fd0cfa112815f3d46b87b949e24 Mon Sep 17 00:00:00 2001 From: jonathan Date: Fri, 7 Dec 2018 15:36:39 +0000 Subject: [PATCH 050/251] now can edit "--advanced" options from the commandline --- pycgtool.py | 48 +++++++++++++++++++++++++++++++++++------------- 1 file changed, 35 insertions(+), 13 deletions(-) diff --git a/pycgtool.py b/pycgtool.py index 140a92a..b923352 100755 --- a/pycgtool.py +++ b/pycgtool.py @@ -11,19 +11,41 @@ raise RuntimeError("PyCGTOOL requires Python 3.2 or greater") if __name__ == "__main__": - parser = argparse.ArgumentParser(description="Perform coarse-grain mapping of atomistic trajectory") + parser = argparse.ArgumentParser(description="Perform coarse-grain mapping of atomistic trajectory", + formatter_class=argparse.ArgumentDefaultsHelpFormatter) + advanced_arguments = parser.add_argument_group("Advanced options") input_files = parser.add_argument_group("Input files") + input_files.add_argument('-g', '--gro', type=str, required=True, help="GROMACS GRO file") input_files.add_argument('-m', '--map', type=str, help="Mapping file") input_files.add_argument('-x', '--xtc', type=str, help="GROMACS XTC file") input_files.add_argument('-b', '--bnd', type=str, help="Bonds file") input_files.add_argument('-i', '--itp', type=str, help="GROMACS ITP file") + parser.add_argument('--advanced', default=False, action='store_true', help="Show advanced options menu") parser.add_argument('--outputxtc', default=False, action='store_true', help="Output a pseudo-CG trajectory") parser.add_argument('--quiet', default=False, action='store_true', help="Hide progress bars") input_files.add_argument('--begin', type=int, default=0, help="Frame number to begin") input_files.add_argument('--end', type=int, default=-1, help="Frame number to end") + #advanced options + advanced_arguments.add_argument("--map_center", default="geom", choices=["geom", "mass", "first"], help="Mapping method") + advanced_arguments.add_argument("--virtual_map_center", default="geom", choices=["geom", "mass", "first"], + help="Virtual site mapping method") + advanced_arguments.add_argument("--constr_threshold", type=float, default=10000, + help="Convert stiff bonds to contraints over [value]") + advanced_arguments.add_argument("--dump_measurements", default=False, action="store_true", + help="Whether to output bond measurements") + advanced_arguments.add_argument("--dump_n_values", type=int, default=10000, help="How many measurements to output") + advanced_arguments.add_argument("--output_forcefield", default=False, action='store_true', + help="Output GROMACS forefield directory?") + advanced_arguments.add_argument("--temperature", type=float, default=310, help="Temperature of reference simulation") + advanced_arguments.add_argument("--default_fc", default=False, action='store_true', help="Use default MARTINI force constants?") + advanced_arguments.add_argument("--generate_angles", default=True, action='store_false', help="Generate angles from bonds") + advanced_arguments.add_argument("--generate_dihedrals", default=False, action="store_true", help="Generate dihedrals from bonds") + advanced_arguments.add_argument("--length_form", default="harmonic", help="Form of bond potential") + advanced_arguments.add_argument("--angle_form", default="cosharmonic", help="Form of angle potential") + advanced_arguments.add_argument("--dihedral_form", default="harmonic", help="Form of dihedral potential") func_forms = FunctionalForms() @@ -33,19 +55,19 @@ ("output", "gro"), ("output_xtc", args.outputxtc), ("map_only", not bool(args.bnd)), - ("map_center", "geom"), - ("virtual_map_center", "geom"), - ("constr_threshold", 100000), + ("map_center", args.map_center), + ("virtual_map_center", args.virtual_map_center), + ("constr_threshold", args.constr_threshold), ("dump_measurements", bool(args.bnd) and not bool(args.map)), - ("dump_n_values", 10000), - ("output_forcefield", False), - ("temperature", 310), - ("default_fc", False), - ("generate_angles", True), - ("generate_dihedrals", False), - ("length_form", "harmonic"), - ("angle_form", "cosharmonic"), - ("dihedral_form", "harmonic") + ("dump_n_values", args.dump_n_values), + ("output_forcefield", args.output_forcefield), + ("temperature", args.temperature), + ("default_fc", args.default_fc), + ("generate_angles", args.generate_angles), + ("generate_dihedrals", args.generate_dihedrals), + ("length_form", args.length_form), + ("angle_form", args.angle_form), + ("dihedral_form", args.dihedral_form) ], args) if not args.map and not args.bnd: From 5a5329e923003e2e1c4f6240ec794328d6317a34 Mon Sep 17 00:00:00 2001 From: jonathan Date: Fri, 7 Dec 2018 16:04:41 +0000 Subject: [PATCH 051/251] raised default contraint threshold --- pycgtool.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pycgtool.py b/pycgtool.py index b923352..fc23602 100755 --- a/pycgtool.py +++ b/pycgtool.py @@ -32,7 +32,7 @@ advanced_arguments.add_argument("--map_center", default="geom", choices=["geom", "mass", "first"], help="Mapping method") advanced_arguments.add_argument("--virtual_map_center", default="geom", choices=["geom", "mass", "first"], help="Virtual site mapping method") - advanced_arguments.add_argument("--constr_threshold", type=float, default=10000, + advanced_arguments.add_argument("--constr_threshold", type=float, default=100000, help="Convert stiff bonds to contraints over [value]") advanced_arguments.add_argument("--dump_measurements", default=False, action="store_true", help="Whether to output bond measurements") From aa3ba9aea1c724e4d9f60f96e3bd07bbd46b133b Mon Sep 17 00:00:00 2001 From: Jon Shearer Date: Sat, 8 Dec 2018 15:26:58 +0000 Subject: [PATCH 052/251] removed curses interactive commandline --- pycgtool.py | 2 +- pycgtool/interface.py | 78 ------------------------------------------- 2 files changed, 1 insertion(+), 79 deletions(-) diff --git a/pycgtool.py b/pycgtool.py index fc23602..1866e9d 100755 --- a/pycgtool.py +++ b/pycgtool.py @@ -30,7 +30,7 @@ input_files.add_argument('--end', type=int, default=-1, help="Frame number to end") #advanced options advanced_arguments.add_argument("--map_center", default="geom", choices=["geom", "mass", "first"], help="Mapping method") - advanced_arguments.add_argument("--virtual_map_center", default="geom", choices=["geom", "mass", "first"], + advanced_arguments.add_argument("--virtual_map_center", default="geom", choices=["geom", "mass"], help="Virtual site mapping method") advanced_arguments.add_argument("--constr_threshold", type=float, default=100000, help="Convert stiff bonds to contraints over [value]") diff --git a/pycgtool/interface.py b/pycgtool/interface.py index 4d1e818..dbd09b4 100644 --- a/pycgtool/interface.py +++ b/pycgtool/interface.py @@ -2,8 +2,6 @@ This module contains classes for interaction at the terminal. """ import collections -import curses -import curses.textpad import time @@ -110,83 +108,7 @@ def _toggle_boolean_by_num(self, opt_num): opt = list(self._dict.keys())[opt_num] self.toggle_boolean(opt) - def interactive(self): - """ - Read options in interactive terminal mode using curses. - """ - curses.wrapper(self._inter) - - def _inter(self, stdscr): - """ - Read options in interactive terminal mode using curses. - :param stdscr: Curses window to use as interface - """ - stdscr.clear() - if self.args is not None: - stdscr.addstr(1, 1, "Using GRO: {0}".format(self.args.gro)) - stdscr.addstr(2, 1, "Using XTC: {0}".format(self.args.xtc)) - stdscr.addstr(4, 1, "Press q to proceed") - stdscr.box() - stdscr.refresh() - - nrows = len(self) - - errscr = stdscr.derwin(3, curses.COLS - 3, nrows + 8, 1) - errscr.border() - - window_config = stdscr.derwin(nrows + 2, curses.COLS - 3, 5, 1) - window_config.box() - window_config.refresh() - window_keys = window_config.derwin(nrows, 20, 1, 0) - window_config.vline(1, 18, curses.ACS_VLINE, nrows) - window_vals = window_config.derwin(nrows, curses.COLS - 24, 1, 20) - text_edit_wins = [] - text_inputs = [] - - for i, (key, value) in enumerate(self): - window_keys.addstr(i, 0, key) - try: - text_edit_wins.append(window_vals.derwin(1, 30, i, 0)) - except curses.error as e: - raise RuntimeError("Your terminal is too small to fit the interface, please expand it") from e - text_edit_wins[-1].addstr(0, 0, str(value)) - text_inputs.append(curses.textpad.Textbox(text_edit_wins[-1])) - - stdscr.refresh() - window_keys.refresh() - for window in text_edit_wins: - window.refresh() - - pos = 0 - move = {"KEY_UP": lambda x: (x - 1) % nrows, - "KEY_DOWN": lambda x: (x + 1) % nrows, - "KEY_LEFT": lambda x: x, - "KEY_RIGHT": lambda x: x} - - while True: - key = text_edit_wins[pos].getkey(0, 0) - errscr.erase() - if key in move: - pos = move[key](pos) - if key == "\n": - if type(self[pos]) is bool: - self._toggle_boolean_by_num(pos) - else: - val = text_inputs[pos].edit().strip() - try: - self._set_by_num(pos, val) - except ValueError: - errscr.addstr(0, 0, "Invalid value '{0}' for option".format(val)) - errscr.addstr(1, 0, "Value has been reset".format(val)) - - text_edit_wins[pos].erase() - text_edit_wins[pos].addstr(0, 0, str(self[pos])) - text_edit_wins[pos].refresh() - - errscr.refresh() - if key == "q": - break def _truthy(string): From 32f0c023ba5e93c6fe746f6182a2525644b1686c Mon Sep 17 00:00:00 2001 From: jonathan Date: Wed, 12 Dec 2018 15:08:27 +0000 Subject: [PATCH 053/251] print exclusions for each virtual site so that they do not interact with the beads they are contructed from --- pycgtool/bondset.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index 0ae6af5..4488326 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -380,11 +380,15 @@ def write_bond_angle_dih(bonds, section_header, print_fconst=True, multiplicity= virtual_beads = self.get_virtual_beads(mapping[mol]) if len(virtual_beads) != 0: ret_lines.append("\n[ virtual_sitesn ]") + excl_lines = ["\n[ exclusions ]"] #exlusions section for virtual sites for vbead in virtual_beads: CGids = [bead.num + 1 for bead in mapping[mol] if bead.name in vbead.atoms] CGids.sort() CGids_string = " ".join(map(str, CGids)) ret_lines.append("{0:^6d} {1:^6d} {2}".format(vbead.num+1, vbead.gromacs_type_id, CGids_string)) + vsite_exclusions = "{} ".format(vbead.num + 1) + CGids_string + excl_lines.append(vsite_exclusions) + ret_lines.extend(excl_lines) ret_lines.extend(write_bond_angle_dih(self.get_bond_lengths(mol), "bonds")) ret_lines.extend(write_bond_angle_dih(self.get_bond_angles(mol), "angles", rad2deg=True)) From 790765374f87fec770a28ef2e4f4bc8131e75428 Mon Sep 17 00:00:00 2001 From: jonathan Date: Wed, 12 Dec 2018 15:27:29 +0000 Subject: [PATCH 054/251] Updated documentation for commandline only version --- doc/source/index.rst | 5 ++--- doc/source/tutorial.rst | 5 ++--- 2 files changed, 4 insertions(+), 6 deletions(-) diff --git a/doc/source/index.rst b/doc/source/index.rst index d6b31bd..7e0e03b 100644 --- a/doc/source/index.rst +++ b/doc/source/index.rst @@ -96,7 +96,7 @@ can be included in the mapping file for naphthalene (see ``/test/data/martini3/n described mapping syntax, a virtual site is defined with a prefix of ``@v`` as follows ``@v [name] [type] [charge] [constructing beads]``. The constructing beads refer to a list of space delimited coarse grained bead names from which the position of the virtual site will be calculated. Currently virtual sites can be constructed from either the center of geometry or mass of -the constructing sites via the --advanced flag.:: +the constructing sites via the ``--virtual_map_center`` flag.:: [ NAPH ] R1 TC4 C8 H8 C9 H9 @@ -111,7 +111,7 @@ An example bond definition file for the monosaccharide allose taken from ``test/ As in the mapping definition file, molecule names are used as section headers inside square brackets. The following lines define bonds lengths, angles and dihedrals between coarse-grained beads. Each line is a list of bead names, using the names defined in the mapping file. Two bead names on a line defines a bond length, three defines an angle, and four defines a dihedral. -If no angles are defined for a molecule, PyCGTOOL will construct all angles from the list of bonds. This may also be enabled for dihedrals via the ``--advanced`` flag, but is not recommended as in most cases coarse-grained models do not require dihedrals. Additionally, any angles inside a triangle of bond lengths are excluded from the output as they often cause simulation stability issues when used in conjunction with LINCS. :: +If no angles are defined for a molecule, PyCGTOOL will construct all angles from the list of bonds. This may also be enabled for dihedrals via the ``--generate_dihedrals`` flag, but is not recommended as in most cases coarse-grained models do not require dihedrals. Additionally, any angles inside a triangle of bond lengths are excluded from the output as they often cause simulation stability issues when used in conjunction with LINCS. :: ; comments begin with a semicolon [ALLA] @@ -170,7 +170,6 @@ This mode may be invoked by:: Advanced Options ~~~~~~~~~~~~~~~~ -By passing the flag ``--advanced`` to PyCGTOOL several advanced options are accessible. The arrow keys may be used to navigate through the menu. Enter selects an option to be edited, or if the option is boolean toggles it. Once you have edited an option press enter again. When all options are satisfactory, press q to proceed. ================== ========================================== ======================= Option Description Values diff --git a/doc/source/tutorial.rst b/doc/source/tutorial.rst index dc7972b..c4a167e 100644 --- a/doc/source/tutorial.rst +++ b/doc/source/tutorial.rst @@ -111,10 +111,9 @@ Additionally, other methods of validation should be applied relevant to the clas To compare the distribution of bonded terms, we must first rerun PyCGTOOL to generate samples of the bonded measurements. For the atomistic reference simulation, this can be done by running:: - pycgtool.py -g ref.gro -x ref.xtc -m atenolol.map -b atenolol.bnd --advanced + pycgtool.py -g ref.gro -x ref.xtc -m atenolol.map -b atenolol.bnd --dump_measurements + -In the menu, set the advanced option `dump_measurements` to `True` by selecting it with the arrow keys and toggling with the enter key. -Once this option has been set, continue by pressing the q key. PyCGTOOL will now output a sample of each measured bond length and angle (but since the reference trajectory is short, the target sample size is not met and all values are collected), in the files ``36KB_length.dat`` and ``36KB_angle.dat``. Since we will be collecting samples of the same measurements from the CG simulation, these files should be renamed to, for instance, `ref_length.dat` and `ref_angle.dat`. From cd8b9398b650a99924c4f9554d5d136aa057df93 Mon Sep 17 00:00:00 2001 From: jonathan Date: Thu, 13 Dec 2018 15:52:41 +0000 Subject: [PATCH 055/251] removed advanced option and fixed bug where --dump_meaurements option is ignored --- pycgtool.py | 18 +++++++----------- 1 file changed, 7 insertions(+), 11 deletions(-) diff --git a/pycgtool.py b/pycgtool.py index 1866e9d..8cd603d 100755 --- a/pycgtool.py +++ b/pycgtool.py @@ -22,8 +22,6 @@ input_files.add_argument('-b', '--bnd', type=str, help="Bonds file") input_files.add_argument('-i', '--itp', type=str, help="GROMACS ITP file") - - parser.add_argument('--advanced', default=False, action='store_true', help="Show advanced options menu") parser.add_argument('--outputxtc', default=False, action='store_true', help="Output a pseudo-CG trajectory") parser.add_argument('--quiet', default=False, action='store_true', help="Hide progress bars") input_files.add_argument('--begin', type=int, default=0, help="Frame number to begin") @@ -50,6 +48,9 @@ func_forms = FunctionalForms() args = parser.parse_args() + if not args.dump_measurements: + args.dump_measurements = bool(args.bnd) and not bool(args.map) + config = Options([ ("output_name", "out"), ("output", "gro"), @@ -58,7 +59,7 @@ ("map_center", args.map_center), ("virtual_map_center", args.virtual_map_center), ("constr_threshold", args.constr_threshold), - ("dump_measurements", bool(args.bnd) and not bool(args.map)), + ("dump_measurements", args.dump_measurements), ("dump_n_values", args.dump_n_values), ("output_forcefield", args.output_forcefield), ("temperature", args.temperature), @@ -73,14 +74,9 @@ if not args.map and not args.bnd: parser.error("One or both of -m and -b is required.") - if args.advanced: - try: - config.interactive() - except KeyboardInterrupt: - sys.exit(0) - else: - print("Using GRO: {0}".format(args.gro)) - print("Using XTC: {0}".format(args.xtc)) + + print("Using GRO: {0}".format(args.gro)) + print("Using XTC: {0}".format(args.xtc)) if config.map_only: map_only(args, config) From d6ea45121213ac96c98e32b3552640091296e148 Mon Sep 17 00:00:00 2001 From: jonathan Date: Thu, 13 Dec 2018 15:58:00 +0000 Subject: [PATCH 056/251] fixed bug where --map_only option is ignored --- pycgtool.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/pycgtool.py b/pycgtool.py index 8cd603d..a404d15 100755 --- a/pycgtool.py +++ b/pycgtool.py @@ -50,12 +50,14 @@ args = parser.parse_args() if not args.dump_measurements: args.dump_measurements = bool(args.bnd) and not bool(args.map) + if not args.map_only: + args.map_only = not bool(args.bnd) config = Options([ ("output_name", "out"), ("output", "gro"), ("output_xtc", args.outputxtc), - ("map_only", not bool(args.bnd)), + ("map_only", args.map_only), ("map_center", args.map_center), ("virtual_map_center", args.virtual_map_center), ("constr_threshold", args.constr_threshold), From 1d7fff5fc6da10ecfb0cdfe6eaa05ded382b8b60 Mon Sep 17 00:00:00 2001 From: jonathan Date: Thu, 13 Dec 2018 16:13:25 +0000 Subject: [PATCH 057/251] fixed bug where --map_only option is ignored --- pycgtool.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/pycgtool.py b/pycgtool.py index a404d15..6816e32 100755 --- a/pycgtool.py +++ b/pycgtool.py @@ -27,6 +27,7 @@ input_files.add_argument('--begin', type=int, default=0, help="Frame number to begin") input_files.add_argument('--end', type=int, default=-1, help="Frame number to end") #advanced options + advanced_arguments.add_argument("--map_only", default=False, action="store_true", help="Run in mapping-only mode") advanced_arguments.add_argument("--map_center", default="geom", choices=["geom", "mass", "first"], help="Mapping method") advanced_arguments.add_argument("--virtual_map_center", default="geom", choices=["geom", "mass"], help="Virtual site mapping method") @@ -45,6 +46,7 @@ advanced_arguments.add_argument("--angle_form", default="cosharmonic", help="Form of angle potential") advanced_arguments.add_argument("--dihedral_form", default="harmonic", help="Form of dihedral potential") + func_forms = FunctionalForms() args = parser.parse_args() From 121fcf98da96c1861fcf4ea7976c46fef27745a6 Mon Sep 17 00:00:00 2001 From: jonathan Date: Fri, 14 Dec 2018 11:16:49 +0000 Subject: [PATCH 058/251] fixed bug where dihedral values given to itp where the equilibrium values, not the values to shift the cosine function by --- pycgtool/bondset.py | 10 ++++++++++ test/data/sugar_out.itp | 12 ++++++------ test/test_bondset.py | 12 ++++++------ 3 files changed, 22 insertions(+), 12 deletions(-) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index 4488326..b0a930a 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -79,6 +79,13 @@ def boltzmann_invert(self, temp=310): with np.errstate(divide="raise"): self.eqm = self._func_form.eqm(values, temp) + # if dihedral get value to shift cosine function by, NOT equilibrium value + if len(self.atoms) == 4: + two_pi = 2 * np.pi + self.eqm -= np.pi + self.eqm = (((self.eqm + np.pi) % two_pi) - np.pi) + + try: self.fconst = self._func_form.fconst(values, temp) except FloatingPointError: @@ -155,6 +162,8 @@ def __init__(self, filename, options): is_angle_or_dihedral = len(atomlist) > 2 mean_function = circular_mean if is_angle_or_dihedral else np.nanmean variance_function = circular_variance if is_angle_or_dihedral else np.nanvar + #mean_function = np.nanmean + #variance_function = np.nanvar # Consruct instance of Boltzmann Inversion function and # injet dependencies for mean and varianc functions @@ -326,6 +335,7 @@ def write_itp(self, filename, mapping): def itp_text(self, mapping): atom_template = {"nomass": "{0:4d} {1:4s} {2:4d} {3:4s} {4:4s} {5:4d} {6:8.3f}", "mass": "{0:4d} {1:4s} {2:4d} {3:4s} {4:4s} {5:4d} {6:8.3f} {7:8.3f}"} + def write_bond_angle_dih(bonds, section_header, print_fconst=True, multiplicity=None, rad2deg=False): ret_lines = [] if bonds: diff --git a/test/data/sugar_out.itp b/test/data/sugar_out.itp index 60a9f10..b6b6617 100644 --- a/test/data/sugar_out.itp +++ b/test/data/sugar_out.itp @@ -32,12 +32,12 @@ ALLA 1 6 1 2 2 99.29372 800.62783 [ dihedrals ] - 1 2 3 4 1 -82.85912 253.69305 1 - 2 3 4 5 1 61.16832 125.03049 1 - 3 4 5 6 1 -21.40128 135.64451 1 - 4 5 6 1 1 53.15602 51.18275 1 - 5 6 1 2 1 -96.53807 59.39165 1 - 6 1 2 3 1 75.36509 279.84591 1 + 1 2 3 4 1 97.14088 253.69305 1 + 2 3 4 5 1 -118.83168 125.03049 1 + 3 4 5 6 1 158.59872 135.64451 1 + 4 5 6 1 1 -126.84398 51.18275 1 + 5 6 1 2 1 83.46193 59.39165 1 + 6 1 2 3 1 -104.63491 279.84591 1 [ constraints ] 6 1 1 0.18055 diff --git a/test/test_bondset.py b/test/test_bondset.py index 9bcdae2..c2e53cd 100644 --- a/test/test_bondset.py +++ b/test/test_bondset.py @@ -52,12 +52,12 @@ class BondSetTest(unittest.TestCase): ( 1.453592079716, 945.32633, 25), ( 2.504189933347, 771.63691, 25), ( 1.733002945619, 799.82825, 25), - (-1.446051810383, 253.75691, 50), - ( 1.067436470329, 125.04591, 50), - (-0.373528903861, 135.50927, 50), - ( 0.927837103158, 51.13975, 50), - (-1.685096988856, 59.38162, 50), - ( 1.315458354592, 279.80889, 50) + ( 1.695540843207, 253.75691, 50), + (-2.074156183261, 125.04591, 50), + ( 2.768063749729, 135.50927, 50), + (-2.213755550432, 51.13975, 50), + ( 1.456495664734, 59.38162, 50), + (-1.826134298998, 279.80889, 50) ] def test_bondset_create(self): From 3271c11706f8bb9eb9f3e47f3116eff57f2993a9 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 14 Dec 2018 11:48:43 +0000 Subject: [PATCH 059/251] Remove commented out code and fix typos (have been there a while) --- pycgtool/bondset.py | 6 ++---- 1 file changed, 2 insertions(+), 4 deletions(-) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index b0a930a..f78a39d 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -162,11 +162,9 @@ def __init__(self, filename, options): is_angle_or_dihedral = len(atomlist) > 2 mean_function = circular_mean if is_angle_or_dihedral else np.nanmean variance_function = circular_variance if is_angle_or_dihedral else np.nanvar - #mean_function = np.nanmean - #variance_function = np.nanvar - # Consruct instance of Boltzmann Inversion function and - # injet dependencies for mean and varianc functions + # Construct instance of Boltzmann Inversion function and + # inject dependencies for mean and variance functions try: # TODO consider best way to override default func form # On per bond, or per type basis From fbf94952255fa2d7bcc22f8e16b143883fab51b7 Mon Sep 17 00:00:00 2001 From: jonathan Date: Fri, 14 Dec 2018 13:04:30 +0000 Subject: [PATCH 060/251] fixed:could not change ouput names from commandline --- pycgtool.py | 6 ++++-- pycgtool/interface.py | 2 +- 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/pycgtool.py b/pycgtool.py index 6816e32..ad06a9e 100755 --- a/pycgtool.py +++ b/pycgtool.py @@ -27,6 +27,8 @@ input_files.add_argument('--begin', type=int, default=0, help="Frame number to begin") input_files.add_argument('--end', type=int, default=-1, help="Frame number to end") #advanced options + advanced_arguments.add_argument("--output_name", default="out", help="Base name of output files") + advanced_arguments.add_argument("--output", default="gro", help="Coordinate output format") advanced_arguments.add_argument("--map_only", default=False, action="store_true", help="Run in mapping-only mode") advanced_arguments.add_argument("--map_center", default="geom", choices=["geom", "mass", "first"], help="Mapping method") advanced_arguments.add_argument("--virtual_map_center", default="geom", choices=["geom", "mass"], @@ -56,8 +58,8 @@ args.map_only = not bool(args.bnd) config = Options([ - ("output_name", "out"), - ("output", "gro"), + ("output_name", args.output_name), + ("output", args.output), ("output_xtc", args.outputxtc), ("map_only", args.map_only), ("map_center", args.map_center), diff --git a/pycgtool/interface.py b/pycgtool/interface.py index dbd09b4..a0f777c 100644 --- a/pycgtool/interface.py +++ b/pycgtool/interface.py @@ -16,7 +16,7 @@ def __init__(self, default, args=None): Create Options instance from iterable of keys and default values. :param default: Iterable of key, default value pairs (e.g. list of tuples) - :param args: Optional program arguments from Argparse, will be displayed in interactive mode + :param args: Optional program arguments from Argparse """ self._dict = collections.OrderedDict() for key, val in default: From 35d46c7dbbe8e213e69002a12cb9b2d90318dfed Mon Sep 17 00:00:00 2001 From: jonathan Date: Wed, 27 Feb 2019 11:45:11 +0000 Subject: [PATCH 061/251] Added parser for itp/top. Note that parse currently does not read molecule numbers --- pycgtool/parsers/__init__.py | 3 +- pycgtool/parsers/itp.py | 64 + test/data/membrane/AT_AA_POPE.itp | 1184 + test/data/membrane/AT_AA_POPG.itp | 1202 + test/data/membrane/PII_charmm36.itp | 2542 + test/data/membrane/TOCL2.itp | 2321 + test/data/membrane/membrane.gro | 120076 +++++++++++++++++++++++++ test/data/membrane/membrane.top | 20 + test/data/membrane/twice.itp | 2354 + test/test_parser_topology.py | 26 + 10 files changed, 129790 insertions(+), 2 deletions(-) create mode 100644 pycgtool/parsers/itp.py create mode 100755 test/data/membrane/AT_AA_POPE.itp create mode 100755 test/data/membrane/AT_AA_POPG.itp create mode 100755 test/data/membrane/PII_charmm36.itp create mode 100755 test/data/membrane/TOCL2.itp create mode 100755 test/data/membrane/membrane.gro create mode 100755 test/data/membrane/membrane.top create mode 100755 test/data/membrane/twice.itp create mode 100644 test/test_parser_topology.py diff --git a/pycgtool/parsers/__init__.py b/pycgtool/parsers/__init__.py index e0e5097..904e8b6 100644 --- a/pycgtool/parsers/__init__.py +++ b/pycgtool/parsers/__init__.py @@ -1,3 +1,2 @@ from .cfg import CFG - -ITP = CFG \ No newline at end of file +from .itp import ITP \ No newline at end of file diff --git a/pycgtool/parsers/itp.py b/pycgtool/parsers/itp.py new file mode 100644 index 0000000..17c502d --- /dev/null +++ b/pycgtool/parsers/itp.py @@ -0,0 +1,64 @@ +""" +Module containing classes used to parse ITP/TOP file format. +""" + +import os +import collections + +from .cfg import NoSectionError, DuplicateSectionError + +class ITP(collections.OrderedDict): + """ + Class representing an .itp file + + Contains a dictionary for every molecule definition + """ + __slots__ = ["filename"] + + def __init__(self, filename=None): + super(ITP, self).__init__() + self.filename = filename + mol_sections = ["atoms", "bonds", "angles", "dihedrals"] + + with open(self.filename) as f: + curr_section = None + curr_mol = None + lines = f.readlines() + for i, line in enumerate(lines): + line = line.strip() + if not line or line.startswith(";"): + continue + + elif line.startswith("#"): + if line.startswith("#include"): + print(line.split()[1].strip('"'), line) + itp2 = ITP(os.path.join(os.path.dirname(self.filename), + line.split()[1].strip('"'))) + self.update(itp2) + continue + + elif line.startswith("["): + curr_section = line.split(';')[0].strip("[ ]") + if curr_section in mol_sections: + if curr_section not in self[curr_mol]: + self[curr_mol][curr_section] = [] + continue + + toks = tuple(line.split()) + if curr_section == "moleculetype": + curr_mol = toks[0] + if curr_mol in self: + raise DuplicateSectionError(curr_mol, self.filename) + self[curr_mol] = collections.OrderedDict() + + elif curr_section in mol_sections: + try: + self[curr_mol][curr_section].append(toks) + except KeyError as e: + raise NoSectionError(self.filename) from e + + def __enter__(self): + return self + + def __exit__(self, type, value, traceback): + pass \ No newline at end of file diff --git a/test/data/membrane/AT_AA_POPE.itp b/test/data/membrane/AT_AA_POPE.itp new file mode 100755 index 0000000..99859f7 --- /dev/null +++ b/test/data/membrane/AT_AA_POPE.itp @@ -0,0 +1,1184 @@ +;; +;; Generated by CHARMM-GUI (http://www.charmm-gui.org) v1.7 +;; +;; psf2itp.py +;; +;; Correspondance: +;; jul316@lehigh.edu or wonpil@lehigh.edu +;; +;; GROMACS topology file for POPE +;; + + +[ moleculetype ] +; name nrexcl +POPE 3 + +[ atoms ] +; nr type resnr residu atom cgnr charge mass + 1 NH3L 1 POPE N 1 -0.300 14.0070 ; qtot -0.300 + 2 HCL 1 POPE HN1 2 0.330 1.0080 ; qtot 0.030 + 3 HCL 1 POPE HN2 3 0.330 1.0080 ; qtot 0.360 + 4 HCL 1 POPE HN3 4 0.330 1.0080 ; qtot 0.690 + 5 CTL2 1 POPE C12 5 0.130 12.0110 ; qtot 0.820 + 6 HAL2 1 POPE H12A 6 0.090 1.0080 ; qtot 0.910 + 7 HAL2 1 POPE H12B 7 0.090 1.0080 ; qtot 1.000 + 8 CTL2 1 POPE C11 8 -0.080 12.0110 ; qtot 0.920 + 9 HAL2 1 POPE H11A 9 0.090 1.0080 ; qtot 1.010 + 10 HAL2 1 POPE H11B 10 0.090 1.0080 ; qtot 1.100 + 11 PL 1 POPE P 11 1.500 30.9740 ; qtot 2.600 + 12 O2L 1 POPE O13 12 -0.780 15.9994 ; qtot 1.820 + 13 O2L 1 POPE O14 13 -0.780 15.9994 ; qtot 1.040 + 14 OSLP 1 POPE O11 14 -0.570 15.9994 ; qtot 0.470 + 15 OSLP 1 POPE O12 15 -0.570 15.9994 ; qtot -0.100 + 16 CTL2 1 POPE C1 16 -0.080 12.0110 ; qtot -0.180 + 17 HAL2 1 POPE HA 17 0.090 1.0080 ; qtot -0.090 + 18 HAL2 1 POPE HB 18 0.090 1.0080 ; qtot 0.000 + 19 CTL1 1 POPE C2 19 0.170 12.0110 ; qtot 0.170 + 20 HAL1 1 POPE HS 20 0.090 1.0080 ; qtot 0.260 + 21 OSL 1 POPE O21 21 -0.490 15.9994 ; qtot -0.230 + 22 CL 1 POPE C21 22 0.900 12.0110 ; qtot 0.670 + 23 OBL 1 POPE O22 23 -0.630 15.9994 ; qtot 0.040 + 24 CTL2 1 POPE C22 24 -0.220 12.0110 ; qtot -0.180 + 25 HAL2 1 POPE H2R 25 0.090 1.0080 ; qtot -0.090 + 26 HAL2 1 POPE H2S 26 0.090 1.0080 ; qtot 0.000 + 27 CTL2 1 POPE C3 27 0.080 12.0110 ; qtot 0.080 + 28 HAL2 1 POPE HX 28 0.090 1.0080 ; qtot 0.170 + 29 HAL2 1 POPE HY 29 0.090 1.0080 ; qtot 0.260 + 30 OSL 1 POPE O31 30 -0.490 15.9994 ; qtot -0.230 + 31 CL 1 POPE C31 31 0.900 12.0110 ; qtot 0.670 + 32 OBL 1 POPE O32 32 -0.630 15.9994 ; qtot 0.040 + 33 CTL2 1 POPE C32 33 -0.220 12.0110 ; qtot -0.180 + 34 HAL2 1 POPE H2X 34 0.090 1.0080 ; qtot -0.090 + 35 HAL2 1 POPE H2Y 35 0.090 1.0080 ; qtot 0.000 + 36 CTL2 1 POPE C23 36 -0.180 12.0110 ; qtot -0.180 + 37 HAL2 1 POPE H3R 37 0.090 1.0080 ; qtot -0.090 + 38 HAL2 1 POPE H3S 38 0.090 1.0080 ; qtot 0.000 + 39 CTL2 1 POPE C24 39 -0.180 12.0110 ; qtot -0.180 + 40 HAL2 1 POPE H4R 40 0.090 1.0080 ; qtot -0.090 + 41 HAL2 1 POPE H4S 41 0.090 1.0080 ; qtot 0.000 + 42 CTL2 1 POPE C25 42 -0.180 12.0110 ; qtot -0.180 + 43 HAL2 1 POPE H5R 43 0.090 1.0080 ; qtot -0.090 + 44 HAL2 1 POPE H5S 44 0.090 1.0080 ; qtot 0.000 + 45 CTL2 1 POPE C26 45 -0.180 12.0110 ; qtot -0.180 + 46 HAL2 1 POPE H6R 46 0.090 1.0080 ; qtot -0.090 + 47 HAL2 1 POPE H6S 47 0.090 1.0080 ; qtot 0.000 + 48 CTL2 1 POPE C27 48 -0.180 12.0110 ; qtot -0.180 + 49 HAL2 1 POPE H7R 49 0.090 1.0080 ; qtot -0.090 + 50 HAL2 1 POPE H7S 50 0.090 1.0080 ; qtot 0.000 + 51 CTL2 1 POPE C28 51 -0.180 12.0110 ; qtot -0.180 + 52 HAL2 1 POPE H8R 52 0.090 1.0080 ; qtot -0.090 + 53 HAL2 1 POPE H8S 53 0.090 1.0080 ; qtot 0.000 + 54 CEL1 1 POPE C29 54 -0.150 12.0110 ; qtot -0.150 + 55 HEL1 1 POPE H91 55 0.150 1.0080 ; qtot 0.000 + 56 CEL1 1 POPE C210 56 -0.150 12.0110 ; qtot -0.150 + 57 HEL1 1 POPE H101 57 0.150 1.0080 ; qtot 0.000 + 58 CTL2 1 POPE C211 58 -0.180 12.0110 ; qtot -0.180 + 59 HAL2 1 POPE H11R 59 0.090 1.0080 ; qtot -0.090 + 60 HAL2 1 POPE H11S 60 0.090 1.0080 ; qtot 0.000 + 61 CTL2 1 POPE C212 61 -0.180 12.0110 ; qtot -0.180 + 62 HAL2 1 POPE H12R 62 0.090 1.0080 ; qtot -0.090 + 63 HAL2 1 POPE H12S 63 0.090 1.0080 ; qtot 0.000 + 64 CTL2 1 POPE C213 64 -0.180 12.0110 ; qtot -0.180 + 65 HAL2 1 POPE H13R 65 0.090 1.0080 ; qtot -0.090 + 66 HAL2 1 POPE H13S 66 0.090 1.0080 ; qtot 0.000 + 67 CTL2 1 POPE C214 67 -0.180 12.0110 ; qtot -0.180 + 68 HAL2 1 POPE H14R 68 0.090 1.0080 ; qtot -0.090 + 69 HAL2 1 POPE H14S 69 0.090 1.0080 ; qtot 0.000 + 70 CTL2 1 POPE C215 70 -0.180 12.0110 ; qtot -0.180 + 71 HAL2 1 POPE H15R 71 0.090 1.0080 ; qtot -0.090 + 72 HAL2 1 POPE H15S 72 0.090 1.0080 ; qtot 0.000 + 73 CTL2 1 POPE C216 73 -0.180 12.0110 ; qtot -0.180 + 74 HAL2 1 POPE H16R 74 0.090 1.0080 ; qtot -0.090 + 75 HAL2 1 POPE H16S 75 0.090 1.0080 ; qtot 0.000 + 76 CTL2 1 POPE C217 76 -0.180 12.0110 ; qtot -0.180 + 77 HAL2 1 POPE H17R 77 0.090 1.0080 ; qtot -0.090 + 78 HAL2 1 POPE H17S 78 0.090 1.0080 ; qtot 0.000 + 79 CTL3 1 POPE C218 79 -0.270 12.0110 ; qtot -0.270 + 80 HAL3 1 POPE H18R 80 0.090 1.0080 ; qtot -0.180 + 81 HAL3 1 POPE H18S 81 0.090 1.0080 ; qtot -0.090 + 82 HAL3 1 POPE H18T 82 0.090 1.0080 ; qtot 0.000 + 83 CTL2 1 POPE C33 83 -0.180 12.0110 ; qtot -0.180 + 84 HAL2 1 POPE H3X 84 0.090 1.0080 ; qtot -0.090 + 85 HAL2 1 POPE H3Y 85 0.090 1.0080 ; qtot 0.000 + 86 CTL2 1 POPE C34 86 -0.180 12.0110 ; qtot -0.180 + 87 HAL2 1 POPE H4X 87 0.090 1.0080 ; qtot -0.090 + 88 HAL2 1 POPE H4Y 88 0.090 1.0080 ; qtot 0.000 + 89 CTL2 1 POPE C35 89 -0.180 12.0110 ; qtot -0.180 + 90 HAL2 1 POPE H5X 90 0.090 1.0080 ; qtot -0.090 + 91 HAL2 1 POPE H5Y 91 0.090 1.0080 ; qtot 0.000 + 92 CTL2 1 POPE C36 92 -0.180 12.0110 ; qtot -0.180 + 93 HAL2 1 POPE H6X 93 0.090 1.0080 ; qtot -0.090 + 94 HAL2 1 POPE H6Y 94 0.090 1.0080 ; qtot 0.000 + 95 CTL2 1 POPE C37 95 -0.180 12.0110 ; qtot -0.180 + 96 HAL2 1 POPE H7X 96 0.090 1.0080 ; qtot -0.090 + 97 HAL2 1 POPE H7Y 97 0.090 1.0080 ; qtot 0.000 + 98 CTL2 1 POPE C38 98 -0.180 12.0110 ; qtot -0.180 + 99 HAL2 1 POPE H8X 99 0.090 1.0080 ; qtot -0.090 + 100 HAL2 1 POPE H8Y 100 0.090 1.0080 ; qtot 0.000 + 101 CTL2 1 POPE C39 101 -0.180 12.0110 ; qtot -0.180 + 102 HAL2 1 POPE H9X 102 0.090 1.0080 ; qtot -0.090 + 103 HAL2 1 POPE H9Y 103 0.090 1.0080 ; qtot 0.000 + 104 CTL2 1 POPE C310 104 -0.180 12.0110 ; qtot -0.180 + 105 HAL2 1 POPE H10X 105 0.090 1.0080 ; qtot -0.090 + 106 HAL2 1 POPE H10Y 106 0.090 1.0080 ; qtot 0.000 + 107 CTL2 1 POPE C311 107 -0.180 12.0110 ; qtot -0.180 + 108 HAL2 1 POPE H11X 108 0.090 1.0080 ; qtot -0.090 + 109 HAL2 1 POPE H11Y 109 0.090 1.0080 ; qtot 0.000 + 110 CTL2 1 POPE C312 110 -0.180 12.0110 ; qtot -0.180 + 111 HAL2 1 POPE H12X 111 0.090 1.0080 ; qtot -0.090 + 112 HAL2 1 POPE H12Y 112 0.090 1.0080 ; qtot 0.000 + 113 CTL2 1 POPE C313 113 -0.180 12.0110 ; qtot -0.180 + 114 HAL2 1 POPE H13X 114 0.090 1.0080 ; qtot -0.090 + 115 HAL2 1 POPE H13Y 115 0.090 1.0080 ; qtot 0.000 + 116 CTL2 1 POPE C314 116 -0.180 12.0110 ; qtot -0.180 + 117 HAL2 1 POPE H14X 117 0.090 1.0080 ; qtot -0.090 + 118 HAL2 1 POPE H14Y 118 0.090 1.0080 ; qtot 0.000 + 119 CTL2 1 POPE C315 119 -0.180 12.0110 ; qtot -0.180 + 120 HAL2 1 POPE H15X 120 0.090 1.0080 ; qtot -0.090 + 121 HAL2 1 POPE H15Y 121 0.090 1.0080 ; qtot 0.000 + 122 CTL3 1 POPE C316 122 -0.270 12.0110 ; qtot -0.270 + 123 HAL3 1 POPE H16X 123 0.090 1.0080 ; qtot -0.180 + 124 HAL3 1 POPE H16Y 124 0.090 1.0080 ; qtot -0.090 + 125 HAL3 1 POPE H16Z 125 0.090 1.0080 ; qtot 0.000 + +[ bonds ] +; ai aj funct b0 Kb + 1 2 1 + 1 3 1 + 1 4 1 + 1 5 1 + 5 6 1 + 5 7 1 + 5 8 1 + 8 9 1 + 8 10 1 + 8 15 1 + 11 12 1 + 11 13 1 + 11 14 1 + 11 15 1 + 14 16 1 + 16 17 1 + 16 18 1 + 16 19 1 + 19 20 1 + 19 21 1 + 19 27 1 + 21 22 1 + 22 23 1 + 22 24 1 + 24 25 1 + 24 26 1 + 24 36 1 + 27 28 1 + 27 29 1 + 27 30 1 + 30 31 1 + 31 32 1 + 31 33 1 + 33 34 1 + 33 35 1 + 33 83 1 + 36 37 1 + 36 38 1 + 36 39 1 + 39 40 1 + 39 41 1 + 39 42 1 + 42 43 1 + 42 44 1 + 42 45 1 + 45 46 1 + 45 47 1 + 45 48 1 + 48 49 1 + 48 50 1 + 48 51 1 + 51 52 1 + 51 53 1 + 51 54 1 + 54 55 1 + 54 56 1 + 56 57 1 + 56 58 1 + 58 59 1 + 58 60 1 + 58 61 1 + 61 62 1 + 61 63 1 + 61 64 1 + 64 65 1 + 64 66 1 + 64 67 1 + 67 68 1 + 67 69 1 + 67 70 1 + 70 71 1 + 70 72 1 + 70 73 1 + 73 74 1 + 73 75 1 + 73 76 1 + 76 77 1 + 76 78 1 + 76 79 1 + 79 80 1 + 79 81 1 + 79 82 1 + 83 84 1 + 83 85 1 + 83 86 1 + 86 87 1 + 86 88 1 + 86 89 1 + 89 90 1 + 89 91 1 + 89 92 1 + 92 93 1 + 92 94 1 + 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122 125 5 + 124 122 125 5 + +[ dihedrals ] +; ai aj ak al funct phi0 cp mult + 2 1 5 6 9 + 2 1 5 7 9 + 2 1 5 8 9 + 3 1 5 6 9 + 3 1 5 7 9 + 3 1 5 8 9 + 4 1 5 6 9 + 4 1 5 7 9 + 4 1 5 8 9 + 1 5 8 9 9 + 1 5 8 10 9 + 1 5 8 15 9 + 6 5 8 9 9 + 6 5 8 10 9 + 6 5 8 15 9 + 7 5 8 9 9 + 7 5 8 10 9 + 7 5 8 15 9 + 5 8 15 11 9 + 9 8 15 11 9 + 10 8 15 11 9 + 12 11 14 16 9 + 13 11 14 16 9 + 15 11 14 16 9 + 11 14 16 17 9 + 11 14 16 18 9 + 11 14 16 19 9 + 8 15 11 12 9 + 8 15 11 13 9 + 8 15 11 14 9 + 14 16 19 20 9 + 14 16 19 21 9 + 14 16 19 27 9 + 17 16 19 20 9 + 17 16 19 21 9 + 17 16 19 27 9 + 18 16 19 20 9 + 18 16 19 21 9 + 18 16 19 27 9 + 16 19 21 22 9 + 20 19 21 22 9 + 16 19 27 28 9 + 16 19 27 29 9 + 16 19 27 30 9 + 20 19 27 28 9 + 20 19 27 29 9 + 20 19 27 30 9 + 21 19 27 28 9 + 21 19 27 29 9 + 21 19 27 30 9 + 22 21 19 27 9 + 19 21 22 23 9 + 19 21 22 24 9 + 21 22 24 25 9 + 21 22 24 26 9 + 21 22 24 36 9 + 23 22 24 25 9 + 23 22 24 26 9 + 23 22 24 36 9 + 22 24 36 37 9 + 22 24 36 38 9 + 22 24 36 39 9 + 25 24 36 37 9 + 25 24 36 38 9 + 25 24 36 39 9 + 26 24 36 37 9 + 26 24 36 38 9 + 26 24 36 39 9 + 19 27 30 31 9 + 28 27 30 31 9 + 29 27 30 31 9 + 27 30 31 32 9 + 27 30 31 33 9 + 30 31 33 34 9 + 30 31 33 35 9 + 30 31 33 83 9 + 32 31 33 34 9 + 32 31 33 35 9 + 32 31 33 83 9 + 31 33 83 84 9 + 31 33 83 85 9 + 31 33 83 86 9 + 34 33 83 84 9 + 34 33 83 85 9 + 34 33 83 86 9 + 35 33 83 84 9 + 35 33 83 85 9 + 35 33 83 86 9 + 24 36 39 40 9 + 24 36 39 41 9 + 24 36 39 42 9 + 37 36 39 40 9 + 37 36 39 41 9 + 37 36 39 42 9 + 38 36 39 40 9 + 38 36 39 41 9 + 38 36 39 42 9 + 36 39 42 43 9 + 36 39 42 44 9 + 36 39 42 45 9 + 40 39 42 43 9 + 40 39 42 44 9 + 40 39 42 45 9 + 41 39 42 43 9 + 41 39 42 44 9 + 41 39 42 45 9 + 39 42 45 46 9 + 39 42 45 47 9 + 39 42 45 48 9 + 43 42 45 46 9 + 43 42 45 47 9 + 43 42 45 48 9 + 44 42 45 46 9 + 44 42 45 47 9 + 44 42 45 48 9 + 42 45 48 49 9 + 42 45 48 50 9 + 42 45 48 51 9 + 46 45 48 49 9 + 46 45 48 50 9 + 46 45 48 51 9 + 47 45 48 49 9 + 47 45 48 50 9 + 47 45 48 51 9 + 45 48 51 52 9 + 45 48 51 53 9 + 45 48 51 54 9 + 49 48 51 52 9 + 49 48 51 53 9 + 49 48 51 54 9 + 50 48 51 52 9 + 50 48 51 53 9 + 50 48 51 54 9 + 48 51 54 55 9 + 48 51 54 56 9 + 52 51 54 55 9 + 52 51 54 56 9 + 53 51 54 55 9 + 53 51 54 56 9 + 51 54 56 57 9 + 51 54 56 58 9 + 55 54 56 57 9 + 55 54 56 58 9 + 54 56 58 59 9 + 54 56 58 60 9 + 54 56 58 61 9 + 57 56 58 59 9 + 57 56 58 60 9 + 57 56 58 61 9 + 56 58 61 62 9 + 56 58 61 63 9 + 56 58 61 64 9 + 59 58 61 62 9 + 59 58 61 63 9 + 59 58 61 64 9 + 60 58 61 62 9 + 60 58 61 63 9 + 60 58 61 64 9 + 58 61 64 65 9 + 58 61 64 66 9 + 58 61 64 67 9 + 62 61 64 65 9 + 62 61 64 66 9 + 62 61 64 67 9 + 63 61 64 65 9 + 63 61 64 66 9 + 63 61 64 67 9 + 61 64 67 68 9 + 61 64 67 69 9 + 61 64 67 70 9 + 65 64 67 68 9 + 65 64 67 69 9 + 65 64 67 70 9 + 66 64 67 68 9 + 66 64 67 69 9 + 66 64 67 70 9 + 64 67 70 71 9 + 64 67 70 72 9 + 64 67 70 73 9 + 68 67 70 71 9 + 68 67 70 72 9 + 68 67 70 73 9 + 69 67 70 71 9 + 69 67 70 72 9 + 69 67 70 73 9 + 67 70 73 74 9 + 67 70 73 75 9 + 67 70 73 76 9 + 71 70 73 74 9 + 71 70 73 75 9 + 71 70 73 76 9 + 72 70 73 74 9 + 72 70 73 75 9 + 72 70 73 76 9 + 70 73 76 77 9 + 70 73 76 78 9 + 70 73 76 79 9 + 74 73 76 77 9 + 74 73 76 78 9 + 74 73 76 79 9 + 75 73 76 77 9 + 75 73 76 78 9 + 75 73 76 79 9 + 73 76 79 80 9 + 73 76 79 81 9 + 73 76 79 82 9 + 77 76 79 80 9 + 77 76 79 81 9 + 77 76 79 82 9 + 78 76 79 80 9 + 78 76 79 81 9 + 78 76 79 82 9 + 33 83 86 87 9 + 33 83 86 88 9 + 33 83 86 89 9 + 84 83 86 87 9 + 84 83 86 88 9 + 84 83 86 89 9 + 85 83 86 87 9 + 85 83 86 88 9 + 85 83 86 89 9 + 83 86 89 90 9 + 83 86 89 91 9 + 83 86 89 92 9 + 87 86 89 90 9 + 87 86 89 91 9 + 87 86 89 92 9 + 88 86 89 90 9 + 88 86 89 91 9 + 88 86 89 92 9 + 86 89 92 93 9 + 86 89 92 94 9 + 86 89 92 95 9 + 90 89 92 93 9 + 90 89 92 94 9 + 90 89 92 95 9 + 91 89 92 93 9 + 91 89 92 94 9 + 91 89 92 95 9 + 89 92 95 96 9 + 89 92 95 97 9 + 89 92 95 98 9 + 93 92 95 96 9 + 93 92 95 97 9 + 93 92 95 98 9 + 94 92 95 96 9 + 94 92 95 97 9 + 94 92 95 98 9 + 92 95 98 99 9 + 92 95 98 100 9 + 92 95 98 101 9 + 96 95 98 99 9 + 96 95 98 100 9 + 96 95 98 101 9 + 97 95 98 99 9 + 97 95 98 100 9 + 97 95 98 101 9 + 95 98 101 102 9 + 95 98 101 103 9 + 95 98 101 104 9 + 99 98 101 102 9 + 99 98 101 103 9 + 99 98 101 104 9 + 100 98 101 102 9 + 100 98 101 103 9 + 100 98 101 104 9 + 98 101 104 105 9 + 98 101 104 106 9 + 98 101 104 107 9 + 102 101 104 105 9 + 102 101 104 106 9 + 102 101 104 107 9 + 103 101 104 105 9 + 103 101 104 106 9 + 103 101 104 107 9 + 101 104 107 108 9 + 101 104 107 109 9 + 101 104 107 110 9 + 105 104 107 108 9 + 105 104 107 109 9 + 105 104 107 110 9 + 106 104 107 108 9 + 106 104 107 109 9 + 106 104 107 110 9 + 104 107 110 111 9 + 104 107 110 112 9 + 104 107 110 113 9 + 108 107 110 111 9 + 108 107 110 112 9 + 108 107 110 113 9 + 109 107 110 111 9 + 109 107 110 112 9 + 109 107 110 113 9 + 107 110 113 114 9 + 107 110 113 115 9 + 107 110 113 116 9 + 111 110 113 114 9 + 111 110 113 115 9 + 111 110 113 116 9 + 112 110 113 114 9 + 112 110 113 115 9 + 112 110 113 116 9 + 110 113 116 117 9 + 110 113 116 118 9 + 110 113 116 119 9 + 114 113 116 117 9 + 114 113 116 118 9 + 114 113 116 119 9 + 115 113 116 117 9 + 115 113 116 118 9 + 115 113 116 119 9 + 113 116 119 120 9 + 113 116 119 121 9 + 113 116 119 122 9 + 117 116 119 120 9 + 117 116 119 121 9 + 117 116 119 122 9 + 118 116 119 120 9 + 118 116 119 121 9 + 118 116 119 122 9 + 116 119 122 123 9 + 116 119 122 124 9 + 116 119 122 125 9 + 120 119 122 123 9 + 120 119 122 124 9 + 120 119 122 125 9 + 121 119 122 123 9 + 121 119 122 124 9 + 121 119 122 125 9 + +[ dihedrals ] +; ai aj ak al funct q0 cq + 22 21 24 23 2 + 31 30 33 32 2 + +;#ifdef REST_ON +;#include "../restraints/POPE_rest.itp" +;#endif diff --git a/test/data/membrane/AT_AA_POPG.itp b/test/data/membrane/AT_AA_POPG.itp new file mode 100755 index 0000000..a6d0b0a --- /dev/null +++ b/test/data/membrane/AT_AA_POPG.itp @@ -0,0 +1,1202 @@ +;; +;; Generated by CHARMM-GUI (http://www.charmm-gui.org) v1.7 +;; +;; psf2itp.py +;; +;; Correspondance: +;; jul316@lehigh.edu or wonpil@lehigh.edu +;; +;; GROMACS topology file for POPG +;; + + +[ moleculetype ] +; name nrexcl +POPG 3 + +[ atoms ] +; nr type resnr residu atom cgnr charge mass + 1 CTL2 1 POPG C13 1 0.050 12.0110 ; qtot 0.050 + 2 HAL2 1 POPG H13A 2 0.090 1.0080 ; qtot 0.140 + 3 HAL2 1 POPG H13B 3 0.090 1.0080 ; qtot 0.230 + 4 OHL 1 POPG OC3 4 -0.650 15.9994 ; qtot -0.420 + 5 HOL 1 POPG HO3 5 0.420 1.0080 ; qtot -0.000 + 6 CTL1 1 POPG C12 6 0.140 12.0110 ; qtot 0.140 + 7 HAL1 1 POPG H12A 7 0.090 1.0080 ; qtot 0.230 + 8 OHL 1 POPG OC2 8 -0.650 15.9994 ; qtot -0.420 + 9 HOL 1 POPG HO2 9 0.420 1.0080 ; qtot -0.000 + 10 CTL2 1 POPG C11 10 -0.080 12.0110 ; qtot -0.080 + 11 HAL2 1 POPG H11A 11 0.090 1.0080 ; qtot 0.010 + 12 HAL2 1 POPG H11B 12 0.090 1.0080 ; qtot 0.100 + 13 PL 1 POPG P 13 1.500 30.9740 ; qtot 1.600 + 14 O2L 1 POPG O13 14 -0.780 15.9994 ; qtot 0.820 + 15 O2L 1 POPG O14 15 -0.780 15.9994 ; qtot 0.040 + 16 OSLP 1 POPG O12 16 -0.570 15.9994 ; qtot -0.530 + 17 OSLP 1 POPG O11 17 -0.570 15.9994 ; qtot -1.100 + 18 CTL2 1 POPG C1 18 -0.080 12.0110 ; qtot -1.180 + 19 HAL2 1 POPG HA 19 0.090 1.0080 ; qtot -1.090 + 20 HAL2 1 POPG HB 20 0.090 1.0080 ; qtot -1.000 + 21 CTL1 1 POPG C2 21 0.170 12.0110 ; qtot -0.830 + 22 HAL1 1 POPG HS 22 0.090 1.0080 ; qtot -0.740 + 23 OSL 1 POPG O21 23 -0.490 15.9994 ; qtot -1.230 + 24 CL 1 POPG C21 24 0.900 12.0110 ; qtot -0.330 + 25 OBL 1 POPG O22 25 -0.630 15.9994 ; qtot -0.960 + 26 CTL2 1 POPG C22 26 -0.220 12.0110 ; qtot -1.180 + 27 HAL2 1 POPG H2R 27 0.090 1.0080 ; qtot -1.090 + 28 HAL2 1 POPG H2S 28 0.090 1.0080 ; qtot -1.000 + 29 CTL2 1 POPG C3 29 0.080 12.0110 ; qtot -0.920 + 30 HAL2 1 POPG HX 30 0.090 1.0080 ; qtot -0.830 + 31 HAL2 1 POPG HY 31 0.090 1.0080 ; qtot -0.740 + 32 OSL 1 POPG O31 32 -0.490 15.9994 ; qtot -1.230 + 33 CL 1 POPG C31 33 0.900 12.0110 ; qtot -0.330 + 34 OBL 1 POPG O32 34 -0.630 15.9994 ; qtot -0.960 + 35 CTL2 1 POPG C32 35 -0.220 12.0110 ; qtot -1.180 + 36 HAL2 1 POPG H2X 36 0.090 1.0080 ; qtot -1.090 + 37 HAL2 1 POPG H2Y 37 0.090 1.0080 ; qtot -1.000 + 38 CTL2 1 POPG C23 38 -0.180 12.0110 ; qtot -1.180 + 39 HAL2 1 POPG H3R 39 0.090 1.0080 ; qtot -1.090 + 40 HAL2 1 POPG H3S 40 0.090 1.0080 ; qtot -1.000 + 41 CTL2 1 POPG C24 41 -0.180 12.0110 ; qtot -1.180 + 42 HAL2 1 POPG H4R 42 0.090 1.0080 ; qtot -1.090 + 43 HAL2 1 POPG H4S 43 0.090 1.0080 ; qtot -1.000 + 44 CTL2 1 POPG C25 44 -0.180 12.0110 ; qtot -1.180 + 45 HAL2 1 POPG H5R 45 0.090 1.0080 ; qtot -1.090 + 46 HAL2 1 POPG H5S 46 0.090 1.0080 ; qtot -1.000 + 47 CTL2 1 POPG C26 47 -0.180 12.0110 ; qtot -1.180 + 48 HAL2 1 POPG H6R 48 0.090 1.0080 ; qtot -1.090 + 49 HAL2 1 POPG H6S 49 0.090 1.0080 ; qtot -1.000 + 50 CTL2 1 POPG C27 50 -0.180 12.0110 ; qtot -1.180 + 51 HAL2 1 POPG H7R 51 0.090 1.0080 ; qtot -1.090 + 52 HAL2 1 POPG H7S 52 0.090 1.0080 ; qtot -1.000 + 53 CTL2 1 POPG C28 53 -0.180 12.0110 ; qtot -1.180 + 54 HAL2 1 POPG H8R 54 0.090 1.0080 ; qtot -1.090 + 55 HAL2 1 POPG H8S 55 0.090 1.0080 ; qtot -1.000 + 56 CEL1 1 POPG C29 56 -0.150 12.0110 ; qtot -1.150 + 57 HEL1 1 POPG H91 57 0.150 1.0080 ; qtot -1.000 + 58 CEL1 1 POPG C210 58 -0.150 12.0110 ; qtot -1.150 + 59 HEL1 1 POPG H101 59 0.150 1.0080 ; qtot -1.000 + 60 CTL2 1 POPG C211 60 -0.180 12.0110 ; qtot -1.180 + 61 HAL2 1 POPG H11R 61 0.090 1.0080 ; qtot -1.090 + 62 HAL2 1 POPG H11S 62 0.090 1.0080 ; qtot -1.000 + 63 CTL2 1 POPG C212 63 -0.180 12.0110 ; qtot -1.180 + 64 HAL2 1 POPG H12R 64 0.090 1.0080 ; qtot -1.090 + 65 HAL2 1 POPG H12S 65 0.090 1.0080 ; qtot -1.000 + 66 CTL2 1 POPG C213 66 -0.180 12.0110 ; qtot -1.180 + 67 HAL2 1 POPG H13R 67 0.090 1.0080 ; qtot -1.090 + 68 HAL2 1 POPG H13S 68 0.090 1.0080 ; qtot -1.000 + 69 CTL2 1 POPG C214 69 -0.180 12.0110 ; qtot -1.180 + 70 HAL2 1 POPG H14R 70 0.090 1.0080 ; qtot -1.090 + 71 HAL2 1 POPG H14S 71 0.090 1.0080 ; qtot -1.000 + 72 CTL2 1 POPG C215 72 -0.180 12.0110 ; qtot -1.180 + 73 HAL2 1 POPG H15R 73 0.090 1.0080 ; qtot -1.090 + 74 HAL2 1 POPG H15S 74 0.090 1.0080 ; qtot -1.000 + 75 CTL2 1 POPG C216 75 -0.180 12.0110 ; qtot -1.180 + 76 HAL2 1 POPG H16R 76 0.090 1.0080 ; qtot -1.090 + 77 HAL2 1 POPG H16S 77 0.090 1.0080 ; qtot -1.000 + 78 CTL2 1 POPG C217 78 -0.180 12.0110 ; qtot -1.180 + 79 HAL2 1 POPG H17R 79 0.090 1.0080 ; qtot -1.090 + 80 HAL2 1 POPG H17S 80 0.090 1.0080 ; qtot -1.000 + 81 CTL3 1 POPG C218 81 -0.270 12.0110 ; qtot -1.270 + 82 HAL3 1 POPG H18R 82 0.090 1.0080 ; qtot -1.180 + 83 HAL3 1 POPG H18S 83 0.090 1.0080 ; qtot -1.090 + 84 HAL3 1 POPG H18T 84 0.090 1.0080 ; qtot -1.000 + 85 CTL2 1 POPG C33 85 -0.180 12.0110 ; qtot -1.180 + 86 HAL2 1 POPG H3X 86 0.090 1.0080 ; qtot -1.090 + 87 HAL2 1 POPG H3Y 87 0.090 1.0080 ; qtot -1.000 + 88 CTL2 1 POPG C34 88 -0.180 12.0110 ; qtot -1.180 + 89 HAL2 1 POPG H4X 89 0.090 1.0080 ; qtot -1.090 + 90 HAL2 1 POPG H4Y 90 0.090 1.0080 ; qtot -1.000 + 91 CTL2 1 POPG C35 91 -0.180 12.0110 ; qtot -1.180 + 92 HAL2 1 POPG H5X 92 0.090 1.0080 ; qtot -1.090 + 93 HAL2 1 POPG H5Y 93 0.090 1.0080 ; qtot -1.000 + 94 CTL2 1 POPG C36 94 -0.180 12.0110 ; qtot -1.180 + 95 HAL2 1 POPG H6X 95 0.090 1.0080 ; qtot -1.090 + 96 HAL2 1 POPG H6Y 96 0.090 1.0080 ; qtot -1.000 + 97 CTL2 1 POPG C37 97 -0.180 12.0110 ; qtot -1.180 + 98 HAL2 1 POPG H7X 98 0.090 1.0080 ; qtot -1.090 + 99 HAL2 1 POPG H7Y 99 0.090 1.0080 ; qtot -1.000 + 100 CTL2 1 POPG C38 100 -0.180 12.0110 ; qtot -1.180 + 101 HAL2 1 POPG H8X 101 0.090 1.0080 ; qtot -1.090 + 102 HAL2 1 POPG H8Y 102 0.090 1.0080 ; qtot -1.000 + 103 CTL2 1 POPG C39 103 -0.180 12.0110 ; qtot -1.180 + 104 HAL2 1 POPG H9X 104 0.090 1.0080 ; qtot -1.090 + 105 HAL2 1 POPG H9Y 105 0.090 1.0080 ; qtot -1.000 + 106 CTL2 1 POPG C310 106 -0.180 12.0110 ; qtot -1.180 + 107 HAL2 1 POPG H10X 107 0.090 1.0080 ; qtot -1.090 + 108 HAL2 1 POPG H10Y 108 0.090 1.0080 ; qtot -1.000 + 109 CTL2 1 POPG C311 109 -0.180 12.0110 ; qtot -1.180 + 110 HAL2 1 POPG H11X 110 0.090 1.0080 ; qtot -1.090 + 111 HAL2 1 POPG H11Y 111 0.090 1.0080 ; qtot -1.000 + 112 CTL2 1 POPG C312 112 -0.180 12.0110 ; qtot -1.180 + 113 HAL2 1 POPG H12X 113 0.090 1.0080 ; qtot -1.090 + 114 HAL2 1 POPG H12Y 114 0.090 1.0080 ; qtot -1.000 + 115 CTL2 1 POPG C313 115 -0.180 12.0110 ; qtot -1.180 + 116 HAL2 1 POPG H13X 116 0.090 1.0080 ; qtot -1.090 + 117 HAL2 1 POPG H13Y 117 0.090 1.0080 ; qtot -1.000 + 118 CTL2 1 POPG C314 118 -0.180 12.0110 ; qtot -1.180 + 119 HAL2 1 POPG H14X 119 0.090 1.0080 ; qtot -1.090 + 120 HAL2 1 POPG H14Y 120 0.090 1.0080 ; qtot -1.000 + 121 CTL2 1 POPG C315 121 -0.180 12.0110 ; qtot -1.180 + 122 HAL2 1 POPG H15X 122 0.090 1.0080 ; qtot -1.090 + 123 HAL2 1 POPG H15Y 123 0.090 1.0080 ; qtot -1.000 + 124 CTL3 1 POPG C316 124 -0.270 12.0110 ; qtot -1.270 + 125 HAL3 1 POPG H16X 125 0.090 1.0080 ; qtot -1.180 + 126 HAL3 1 POPG H16Y 126 0.090 1.0080 ; qtot -1.090 + 127 HAL3 1 POPG H16Z 127 0.090 1.0080 ; qtot -1.000 + +[ bonds ] +; ai aj funct b0 Kb + 1 2 1 + 1 3 1 + 1 4 1 + 1 6 1 + 4 5 1 + 6 7 1 + 6 8 1 + 6 10 1 + 8 9 1 + 10 11 1 + 10 12 1 + 10 16 1 + 13 14 1 + 13 15 1 + 13 16 1 + 13 17 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5 9 + 3 1 4 5 9 + 2 1 6 7 9 + 2 1 6 8 9 + 2 1 6 10 9 + 3 1 6 7 9 + 3 1 6 8 9 + 3 1 6 10 9 + 4 1 6 7 9 + 4 1 6 8 9 + 4 1 6 10 9 + 5 4 1 6 9 + 1 6 8 9 9 + 7 6 8 9 9 + 1 6 10 11 9 + 1 6 10 12 9 + 1 6 10 16 9 + 7 6 10 11 9 + 7 6 10 12 9 + 7 6 10 16 9 + 8 6 10 11 9 + 8 6 10 12 9 + 8 6 10 16 9 + 9 8 6 10 9 + 6 10 16 13 9 + 11 10 16 13 9 + 12 10 16 13 9 + 14 13 17 18 9 + 15 13 17 18 9 + 16 13 17 18 9 + 10 16 13 14 9 + 10 16 13 15 9 + 10 16 13 17 9 + 13 17 18 19 9 + 13 17 18 20 9 + 13 17 18 21 9 + 17 18 21 22 9 + 17 18 21 23 9 + 17 18 21 29 9 + 19 18 21 22 9 + 19 18 21 23 9 + 19 18 21 29 9 + 20 18 21 22 9 + 20 18 21 23 9 + 20 18 21 29 9 + 18 21 23 24 9 + 22 21 23 24 9 + 18 21 29 30 9 + 18 21 29 31 9 + 18 21 29 32 9 + 22 21 29 30 9 + 22 21 29 31 9 + 22 21 29 32 9 + 23 21 29 30 9 + 23 21 29 31 9 + 23 21 29 32 9 + 24 23 21 29 9 + 21 23 24 25 9 + 21 23 24 26 9 + 23 24 26 27 9 + 23 24 26 28 9 + 23 24 26 38 9 + 25 24 26 27 9 + 25 24 26 28 9 + 25 24 26 38 9 + 24 26 38 39 9 + 24 26 38 40 9 + 24 26 38 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47 50 53 54 9 + 47 50 53 55 9 + 47 50 53 56 9 + 51 50 53 54 9 + 51 50 53 55 9 + 51 50 53 56 9 + 52 50 53 54 9 + 52 50 53 55 9 + 52 50 53 56 9 + 50 53 56 57 9 + 50 53 56 58 9 + 54 53 56 57 9 + 54 53 56 58 9 + 55 53 56 57 9 + 55 53 56 58 9 + 53 56 58 59 9 + 53 56 58 60 9 + 57 56 58 59 9 + 57 56 58 60 9 + 56 58 60 61 9 + 56 58 60 62 9 + 56 58 60 63 9 + 59 58 60 61 9 + 59 58 60 62 9 + 59 58 60 63 9 + 58 60 63 64 9 + 58 60 63 65 9 + 58 60 63 66 9 + 61 60 63 64 9 + 61 60 63 65 9 + 61 60 63 66 9 + 62 60 63 64 9 + 62 60 63 65 9 + 62 60 63 66 9 + 60 63 66 67 9 + 60 63 66 68 9 + 60 63 66 69 9 + 64 63 66 67 9 + 64 63 66 68 9 + 64 63 66 69 9 + 65 63 66 67 9 + 65 63 66 68 9 + 65 63 66 69 9 + 63 66 69 70 9 + 63 66 69 71 9 + 63 66 69 72 9 + 67 66 69 70 9 + 67 66 69 71 9 + 67 66 69 72 9 + 68 66 69 70 9 + 68 66 69 71 9 + 68 66 69 72 9 + 66 69 72 73 9 + 66 69 72 74 9 + 66 69 72 75 9 + 70 69 72 73 9 + 70 69 72 74 9 + 70 69 72 75 9 + 71 69 72 73 9 + 71 69 72 74 9 + 71 69 72 75 9 + 69 72 75 76 9 + 69 72 75 77 9 + 69 72 75 78 9 + 73 72 75 76 9 + 73 72 75 77 9 + 73 72 75 78 9 + 74 72 75 76 9 + 74 72 75 77 9 + 74 72 75 78 9 + 72 75 78 79 9 + 72 75 78 80 9 + 72 75 78 81 9 + 76 75 78 79 9 + 76 75 78 80 9 + 76 75 78 81 9 + 77 75 78 79 9 + 77 75 78 80 9 + 77 75 78 81 9 + 75 78 81 82 9 + 75 78 81 83 9 + 75 78 81 84 9 + 79 78 81 82 9 + 79 78 81 83 9 + 79 78 81 84 9 + 80 78 81 82 9 + 80 78 81 83 9 + 80 78 81 84 9 + 35 85 88 89 9 + 35 85 88 90 9 + 35 85 88 91 9 + 86 85 88 89 9 + 86 85 88 90 9 + 86 85 88 91 9 + 87 85 88 89 9 + 87 85 88 90 9 + 87 85 88 91 9 + 85 88 91 92 9 + 85 88 91 93 9 + 85 88 91 94 9 + 89 88 91 92 9 + 89 88 91 93 9 + 89 88 91 94 9 + 90 88 91 92 9 + 90 88 91 93 9 + 90 88 91 94 9 + 88 91 94 95 9 + 88 91 94 96 9 + 88 91 94 97 9 + 92 91 94 95 9 + 92 91 94 96 9 + 92 91 94 97 9 + 93 91 94 95 9 + 93 91 94 96 9 + 93 91 94 97 9 + 91 94 97 98 9 + 91 94 97 99 9 + 91 94 97 100 9 + 95 94 97 98 9 + 95 94 97 99 9 + 95 94 97 100 9 + 96 94 97 98 9 + 96 94 97 99 9 + 96 94 97 100 9 + 94 97 100 101 9 + 94 97 100 102 9 + 94 97 100 103 9 + 98 97 100 101 9 + 98 97 100 102 9 + 98 97 100 103 9 + 99 97 100 101 9 + 99 97 100 102 9 + 99 97 100 103 9 + 97 100 103 104 9 + 97 100 103 105 9 + 97 100 103 106 9 + 101 100 103 104 9 + 101 100 103 105 9 + 101 100 103 106 9 + 102 100 103 104 9 + 102 100 103 105 9 + 102 100 103 106 9 + 100 103 106 107 9 + 100 103 106 108 9 + 100 103 106 109 9 + 104 103 106 107 9 + 104 103 106 108 9 + 104 103 106 109 9 + 105 103 106 107 9 + 105 103 106 108 9 + 105 103 106 109 9 + 103 106 109 110 9 + 103 106 109 111 9 + 103 106 109 112 9 + 107 106 109 110 9 + 107 106 109 111 9 + 107 106 109 112 9 + 108 106 109 110 9 + 108 106 109 111 9 + 108 106 109 112 9 + 106 109 112 113 9 + 106 109 112 114 9 + 106 109 112 115 9 + 110 109 112 113 9 + 110 109 112 114 9 + 110 109 112 115 9 + 111 109 112 113 9 + 111 109 112 114 9 + 111 109 112 115 9 + 109 112 115 116 9 + 109 112 115 117 9 + 109 112 115 118 9 + 113 112 115 116 9 + 113 112 115 117 9 + 113 112 115 118 9 + 114 112 115 116 9 + 114 112 115 117 9 + 114 112 115 118 9 + 112 115 118 119 9 + 112 115 118 120 9 + 112 115 118 121 9 + 116 115 118 119 9 + 116 115 118 120 9 + 116 115 118 121 9 + 117 115 118 119 9 + 117 115 118 120 9 + 117 115 118 121 9 + 115 118 121 122 9 + 115 118 121 123 9 + 115 118 121 124 9 + 119 118 121 122 9 + 119 118 121 123 9 + 119 118 121 124 9 + 120 118 121 122 9 + 120 118 121 123 9 + 120 118 121 124 9 + 118 121 124 125 9 + 118 121 124 126 9 + 118 121 124 127 9 + 122 121 124 125 9 + 122 121 124 126 9 + 122 121 124 127 9 + 123 121 124 125 9 + 123 121 124 126 9 + 123 121 124 127 9 + +[ dihedrals ] +; ai aj ak al funct q0 cq + 24 23 26 25 2 + 33 32 35 34 2 + +;#ifdef REST_ON +;#include "../restraints/POPG_rest.itp" +;#endif diff --git a/test/data/membrane/PII_charmm36.itp b/test/data/membrane/PII_charmm36.itp new file mode 100755 index 0000000..f33cdcb --- /dev/null +++ b/test/data/membrane/PII_charmm36.itp @@ -0,0 +1,2542 @@ +[ moleculetype ] +; Name nrexcl + PII 3 + +[ atoms ] +; 283 atoms + 1 CC3161 1 PII C13 1 0.1400 12.0110 + 2 HCA1 1 PII H13 2 0.0900 1.0080 + 3 OC311 1 PII O13 3 -0.6500 15.9994 + 4 HCP1 1 PII HO13 4 0.4200 1.0080 + 5 CC3161 1 PII C14 5 0.1400 12.0110 + 6 HCA1 1 PII H14 6 0.0900 1.0080 + 7 OC311 1 PII O14 7 -0.6500 15.9994 + 8 HCP1 1 PII HO14 8 0.4200 1.0080 + 9 CC321 1 PII C16 9 0.0500 12.0110 + 10 HCA2 1 PII H161 10 0.0900 1.0080 + 11 HCA2 1 PII H162 11 0.0900 1.0080 + 12 OC311 1 PII O16 12 -0.6500 15.9994 + 13 HCP1 1 PII HO16 13 0.4200 1.0080 + 14 CC3161 1 PII C12 14 0.0700 12.0110 + 15 HCA1 1 PII H12 15 0.0900 1.0080 + 16 NC2D1 1 PII N17 16 -0.4700 14.0070 + 17 HCP1 1 PII H17 17 0.3100 1.0080 + 18 CC2O1 1 PII C18 18 0.5100 12.0110 + 19 OC2D1 1 PII O18 19 -0.5100 15.9994 + 20 CC331 1 PII C19 20 -0.2700 12.0110 + 21 HCA3 1 PII H191 21 0.0900 1.0080 + 22 HCA3 1 PII H192 22 0.0900 1.0080 + 23 HCA3 1 PII H193 23 0.0900 1.0080 + 24 CC3162 1 PII C11 24 0.2900 12.0110 + 25 HCA1 1 PII H11 25 0.0900 1.0080 + 26 OC3C61 1 PII O15 26 -0.4000 15.9994 + 27 CC3163 1 PII C15 27 0.1100 12.0110 + 28 HCA1 1 PII H15 28 0.0900 1.0080 + 29 OC301 1 PII O24 29 -0.3600 15.9994 + 30 CC3161 1 PII C24 30 0.0900 12.0110 + 31 HCA1 1 PII H24 31 0.0900 1.0080 + 32 CC321 1 PII C26 32 0.0500 12.0110 + 33 HCA2 1 PII H261 33 0.0900 1.0080 + 34 HCA2 1 PII H262 34 0.0900 1.0080 + 35 OC311 1 PII O26 35 -0.6500 15.9994 + 36 HCP1 1 PII HO26 36 0.4200 1.0080 + 37 CC3161 1 PII C22 37 0.0700 12.0110 + 38 HCA1 1 PII H22 38 0.0900 1.0080 + 39 NC2D1 1 PII N27 39 -0.4700 14.0070 + 40 HCP1 1 PII H27 40 0.3100 1.0080 + 41 CC2O1 1 PII C28 41 0.5100 12.0110 + 42 OC2D1 1 PII O28 42 -0.5100 15.9994 + 43 CC331 1 PII C29 43 -0.2700 12.0110 + 44 HCA3 1 PII H291 44 0.0900 1.0080 + 45 HCA3 1 PII H292 45 0.0900 1.0080 + 46 HCA3 1 PII H293 46 0.0900 1.0080 + 47 CC3161 1 PII C23 47 0.0900 12.0110 + 48 HCA1 1 PII H23 48 0.0900 1.0080 + 49 OC301 1 PII O23 49 -0.3600 15.9994 + 50 CT1 1 PII C31 50 0.0900 12.0110 + 51 HA1 1 PII H31 51 0.0900 1.0080 + 52 CT3 1 PII C32 52 -0.2700 12.0110 + 53 HA3 1 PII H321 53 0.0900 1.0080 + 54 HA3 1 PII H322 54 0.0900 1.0080 + 55 HA3 1 PII H323 55 0.0900 1.0080 + 56 C 1 PII C 56 0.5100 12.0110 + 57 O 1 PII O33 57 -0.5100 15.9990 + 58 CC3163 1 PII C25 58 0.1100 12.0110 + 59 HCA1 1 PII H25 59 0.0900 1.0080 + 60 OC3C61 1 PII O25 60 -0.4000 15.9994 + 61 CC3162 1 PII C21 61 0.2200 12.0110 + 62 HCA1 1 PII H21 62 0.0900 1.0080 + 63 OC30P 1 PII O41 63 -0.6200 15.9994 + 64 OG2P1 1 PII O42 64 -0.8200 15.9994 + 65 OG2P1 1 PII O43 65 -0.8200 15.9994 + 66 PG1 1 PII P44 66 1.5000 30.9738 + 67 OG304 1 PII O45 67 -0.6800 15.9994 + 68 OG2P1 1 PII O46 68 -0.8200 15.9994 + 69 OG2P1 1 PII O47 69 -0.8200 15.9994 + 70 PG1 1 PII P48 70 1.5000 30.9738 + 71 OG303 1 PII O49 71 -0.6200 15.9994 + 72 CTL2 1 PII C51 72 -0.0900 12.0110 + 73 HAL2 1 PII H511 73 0.0900 1.0080 + 74 HAL2 1 PII H512 74 0.0900 1.0080 + 75 CEL1 1 PII C52 75 -0.1500 12.0110 + 76 HEL1 1 PII H521 76 0.1500 1.0080 + 77 CEL1 1 PII C53 77 0.0000 12.0110 + 78 CTL3 1 PII C530 78 -0.2700 12.0110 + 79 HAL3 1 PII H530 79 0.0900 1.0080 + 80 HAL3 1 PII H531 80 0.0900 1.0080 + 81 HAL3 1 PII H532 81 0.0900 1.0080 + 82 CTL2 1 PII C54 82 -0.1800 12.0110 + 83 HAL2 1 PII H541 83 0.0900 1.0080 + 84 HAL2 1 PII H542 84 0.0900 1.0080 + 85 CTL2 1 PII C55 85 -0.1800 12.0110 + 86 HAL2 1 PII H551 86 0.0900 1.0080 + 87 HAL2 1 PII H552 87 0.0900 1.0080 + 88 CEL1 1 PII C56 88 -0.1500 12.0110 + 89 HEL1 1 PII H561 89 0.1500 1.0080 + 90 CEL1 1 PII C57 90 0.0000 12.0110 + 91 CTL3 1 PII C570 91 -0.2700 12.0110 + 92 HAL3 1 PII H570 92 0.0900 1.0080 + 93 HAL3 1 PII H571 93 0.0900 1.0080 + 94 HAL3 1 PII H572 94 0.0900 1.0080 + 95 CTL2 1 PII C58 95 -0.1800 12.0110 + 96 HAL2 1 PII H581 96 0.0900 1.0080 + 97 HAL2 1 PII H582 97 0.0900 1.0080 + 98 CTL2 1 PII C59 98 -0.1800 12.0110 + 99 HAL2 1 PII H591 99 0.0900 1.0080 + 100 HAL2 1 PII H592 100 0.0900 1.0080 + 101 CEL1 1 PII C60 101 -0.1500 12.0110 + 102 HEL1 1 PII H601 102 0.1500 1.0080 + 103 CEL1 1 PII C61 103 0.0000 12.0110 + 104 CTL3 1 PII C610 104 -0.2700 12.0110 + 105 HAL3 1 PII H610 105 0.0900 1.0080 + 106 HAL3 1 PII H611 106 0.0900 1.0080 + 107 HAL3 1 PII H612 107 0.0900 1.0080 + 108 CTL2 1 PII C62 108 -0.1800 12.0110 + 109 HAL2 1 PII H621 109 0.0900 1.0080 + 110 HAL2 1 PII H622 110 0.0900 1.0080 + 111 CTL2 1 PII C63 111 -0.1800 12.0110 + 112 HAL2 1 PII H631 112 0.0900 1.0080 + 113 HAL2 1 PII H632 113 0.0900 1.0080 + 114 CEL1 1 PII C64 114 -0.1500 12.0110 + 115 HEL1 1 PII H641 115 0.1500 1.0080 + 116 CEL1 1 PII C65 116 0.0000 12.0110 + 117 CTL3 1 PII C650 117 -0.2700 12.0110 + 118 HAL3 1 PII H650 118 0.0900 1.0080 + 119 HAL3 1 PII H651 119 0.0900 1.0080 + 120 HAL3 1 PII H652 120 0.0900 1.0080 + 121 CTL2 1 PII C66 121 -0.1800 12.0110 + 122 HAL2 1 PII H661 122 0.0900 1.0080 + 123 HAL2 1 PII H662 123 0.0900 1.0080 + 124 CTL2 1 PII C67 124 -0.1800 12.0110 + 125 HAL2 1 PII H671 125 0.0900 1.0080 + 126 HAL2 1 PII H672 126 0.0900 1.0080 + 127 CEL1 1 PII C68 127 -0.1500 12.0110 + 128 HEL1 1 PII H681 128 0.1500 1.0080 + 129 CEL1 1 PII C69 129 0.0000 12.0110 + 130 CTL3 1 PII C690 130 -0.2700 12.0110 + 131 HAL3 1 PII H690 131 0.0900 1.0080 + 132 HAL3 1 PII H691 132 0.0900 1.0080 + 133 HAL3 1 PII H692 133 0.0900 1.0080 + 134 CTL2 1 PII C70 134 -0.1800 12.0110 + 135 HAL2 1 PII H701 135 0.0900 1.0080 + 136 HAL2 1 PII H702 136 0.0900 1.0080 + 137 CTL2 1 PII C71 137 -0.1800 12.0110 + 138 HAL2 1 PII H711 138 0.0900 1.0080 + 139 HAL2 1 PII H712 139 0.0900 1.0080 + 140 CEL1 1 PII C72 140 -0.1500 12.0110 + 141 HEL1 1 PII H721 141 0.1500 1.0080 + 142 CEL1 1 PII C73 142 0.0000 12.0110 + 143 CTL3 1 PII C730 143 -0.2700 12.0110 + 144 HAL3 1 PII H730 144 0.0900 1.0080 + 145 HAL3 1 PII H731 145 0.0900 1.0080 + 146 HAL3 1 PII H732 146 0.0900 1.0080 + 147 CTL2 1 PII C74 147 -0.1800 12.0110 + 148 HAL2 1 PII H741 148 0.0900 1.0080 + 149 HAL2 1 PII H742 149 0.0900 1.0080 + 150 CTL2 1 PII C75 150 -0.1800 12.0110 + 151 HAL2 1 PII H751 151 0.0900 1.0080 + 152 HAL2 1 PII H752 152 0.0900 1.0080 + 153 CEL1 1 PII C76 153 -0.1500 12.0110 + 154 HEL1 1 PII H761 154 0.1500 1.0080 + 155 CEL1 1 PII C77 155 0.0000 12.0110 + 156 CTL3 1 PII C770 156 -0.2700 12.0110 + 157 HAL3 1 PII H770 157 0.0900 1.0080 + 158 HAL3 1 PII H771 158 0.0900 1.0080 + 159 HAL3 1 PII H772 159 0.0900 1.0080 + 160 CTL2 1 PII C78 160 -0.1800 12.0110 + 161 HAL2 1 PII H781 161 0.0900 1.0080 + 162 HAL2 1 PII H782 162 0.0900 1.0080 + 163 CTL2 1 PII C79 163 -0.1800 12.0110 + 164 HAL2 1 PII H791 164 0.0900 1.0080 + 165 HAL2 1 PII H792 165 0.0900 1.0080 + 166 CEL1 1 PII C80 166 -0.1500 12.0110 + 167 HEL1 1 PII H801 167 0.1500 1.0080 + 168 CEL1 1 PII C81 168 0.0000 12.0110 + 169 CTL3 1 PII C810 169 -0.2700 12.0110 + 170 HAL3 1 PII H810 170 0.0900 1.0080 + 171 HAL3 1 PII H811 171 0.0900 1.0080 + 172 HAL3 1 PII H812 172 0.0900 1.0080 + 173 CTL2 1 PII C82 173 -0.1800 12.0110 + 174 HAL2 1 PII H821 174 0.0900 1.0080 + 175 HAL2 1 PII H822 175 0.0900 1.0080 + 176 CTL2 1 PII C83 176 -0.1800 12.0110 + 177 HAL2 1 PII H831 177 0.0900 1.0080 + 178 HAL2 1 PII H832 178 0.0900 1.0080 + 179 CEL1 1 PII C84 179 -0.1500 12.0110 + 180 HEL1 1 PII H841 180 0.1500 1.0080 + 181 CEL1 1 PII C85 181 0.0000 12.0110 + 182 CTL3 1 PII C850 182 -0.2700 12.0110 + 183 HAL3 1 PII H850 183 0.0900 1.0080 + 184 HAL3 1 PII H851 184 0.0900 1.0080 + 185 HAL3 1 PII H852 185 0.0900 1.0080 + 186 CTL2 1 PII C86 186 -0.1800 12.0110 + 187 HAL2 1 PII H861 187 0.0900 1.0080 + 188 HAL2 1 PII H862 188 0.0900 1.0080 + 189 CTL2 1 PII C87 189 -0.1800 12.0110 + 190 HAL2 1 PII H871 190 0.0900 1.0080 + 191 HAL2 1 PII H872 191 0.0900 1.0080 + 192 CEL1 1 PII C88 192 -0.1500 12.0110 + 193 HEL1 1 PII H881 193 0.1500 1.0080 + 194 CEL1 1 PII C89 194 0.0000 12.0110 + 195 CTL3 1 PII C890 195 -0.2700 12.0110 + 196 HAL3 1 PII H890 196 0.0900 1.0080 + 197 HAL3 1 PII H891 197 0.0900 1.0080 + 198 HAL3 1 PII H892 198 0.0900 1.0080 + 199 CTL2 1 PII C90 199 -0.1800 12.0110 + 200 HAL2 1 PII H901 200 0.0900 1.0080 + 201 HAL2 1 PII H902 201 0.0900 1.0080 + 202 CTL2 1 PII C91 202 -0.1800 12.0110 + 203 HAL2 1 PII H911 203 0.0900 1.0080 + 204 HAL2 1 PII H912 204 0.0900 1.0080 + 205 CEL1 1 PII C92 205 -0.1500 12.0110 + 206 HEL1 1 PII H921 206 0.1500 1.0080 + 207 CEL1 1 PII C93 207 0.0000 12.0110 + 208 CTL3 1 PII C94 208 -0.2700 12.0110 + 209 HAL3 1 PII H940 209 0.0900 1.0080 + 210 HAL3 1 PII H941 210 0.0900 1.0080 + 211 HAL3 1 PII H942 211 0.0900 1.0080 + 212 CTL3 1 PII C95 212 -0.2700 12.0110 + 213 HAL3 1 PII H950 213 0.0900 1.0080 + 214 HAL3 1 PII H951 214 0.0900 1.0080 + 215 HAL3 1 PII H952 215 0.0900 1.0080 + 216 NH1 1 PII N1 216 -0.4700 14.0070 + 217 H 1 PII HN1 217 0.3100 1.0080 + 218 CT1 1 PII CA1 218 0.0700 12.0110 + 219 HB1 1 PII HA1 219 0.0900 1.0080 + 220 CT3 1 PII CB1 220 -0.2700 12.0110 + 221 HA3 1 PII HB1 221 0.0900 1.0080 + 222 HA3 1 PII HB2 222 0.0900 1.0080 + 223 HA3 1 PII HB3 223 0.0900 1.0080 + 224 C 1 PII C1 224 0.5100 12.0110 + 225 O 1 PII O1 225 -0.5100 15.9990 + 226 CC 1 PII CD1 226 0.6200 12.0110 + 227 OC 1 PII OE1 227 -0.7600 15.9990 + 228 OC 1 PII OE2 228 -0.7600 15.9990 + 229 NH1 1 PII N2 229 -0.4700 14.0070 + 230 H 1 PII HN2 230 0.3100 1.0080 + 231 CT1 1 PII CA2 231 -0.0300 12.0110 + 232 HA1 1 PII HA2 232 0.0900 1.0080 + 233 CT2 1 PII CB2 233 -0.1800 12.0110 + 234 HA2 1 PII HB11 234 0.0900 1.0080 + 235 HA2 1 PII HB21 235 0.0900 1.0080 + 236 CT2 1 PII CG1 236 -0.1800 12.0110 + 237 HA2 1 PII HG11 237 0.0900 1.0080 + 238 HA2 1 PII HG21 238 0.0900 1.0080 + 239 C 1 PII C2 239 0.5100 12.0110 + 240 O 1 PII O2 240 -0.5100 15.9990 + 241 NH1 1 PII N3 241 -0.4700 14.0070 + 242 H 1 PII HN3 242 0.3100 1.0080 + 243 CT1 1 PII CA3 243 0.0700 12.0110 + 244 HB1 1 PII HA3 244 0.0900 1.0080 + 245 CT2 1 PII CB3 245 -0.1800 12.0110 + 246 HA2 1 PII HB13 246 0.0900 1.0080 + 247 HA2 1 PII HB23 247 0.0900 1.0080 + 248 CT2 1 PII CG2 248 -0.1800 12.0110 + 249 HA2 1 PII HG12 249 0.0900 1.0080 + 250 HA2 1 PII HG22 250 0.0900 1.0080 + 251 CT2 1 PII CD2 251 -0.1800 12.0110 + 252 HA2 1 PII HD12 252 0.0900 1.0080 + 253 HA2 1 PII HD22 253 0.0900 1.0080 + 254 CT2 1 PII CE 254 0.2100 12.0110 + 255 HA2 1 PII HE1 255 0.0500 1.0080 + 256 HA2 1 PII HE2 256 0.0500 1.0080 + 257 NH3 1 PII NZ 257 -0.3000 14.0070 + 258 HC 1 PII HZ1 258 0.3300 1.0080 + 259 HC 1 PII HZ2 259 0.3300 1.0080 + 260 HC 1 PII HZ3 260 0.3300 1.0080 + 261 C 1 PII C4 261 0.5100 12.0110 + 262 O 1 PII O4 262 -0.5100 15.9990 + 263 NH1 1 PII N4 263 -0.4700 14.0070 + 264 H 1 PII HN4 264 0.3100 1.0080 + 265 CT1 1 PII CA4 265 0.0700 12.0110 + 266 HB1 1 PII HA4 266 0.0900 1.0080 + 267 CT3 1 PII CB4 267 -0.2700 12.0110 + 268 HA3 1 PII HB14 268 0.0900 1.0080 + 269 HA3 1 PII HB24 269 0.0900 1.0080 + 270 HA3 1 PII HB34 270 0.0900 1.0080 + 271 C 1 PII C5 271 0.5100 12.0110 + 272 O 1 PII O5 272 -0.5100 15.9990 + 273 NH1 1 PII N5 273 -0.4700 14.0070 + 274 H 1 PII HN5 274 0.3100 1.0080 + 275 CT1 1 PII CA5 275 0.0700 12.0110 + 276 HB1 1 PII HA5 276 0.0900 1.0080 + 277 CT3 1 PII CB5 277 -0.2700 12.0110 + 278 HA3 1 PII HB15 278 0.0900 1.0080 + 279 HA3 1 PII HB25 279 0.0900 1.0080 + 280 HA3 1 PII HB35 280 0.0900 1.0080 + 281 CC 1 PII C6 281 0.3400 12.0110 + 282 OC 1 PII OT1 282 -0.6700 15.9990 + 283 OC 1 PII OT2 283 -0.6700 15.9990 + +[ bonds ] +; 284 bonds + 1 2 1 + 1 3 1 + 1 5 1 + 3 4 1 + 5 6 1 + 5 7 1 + 5 27 1 + 7 8 1 + 9 10 1 + 9 11 1 + 9 12 1 + 12 13 1 + 14 15 1 + 14 16 1 + 14 1 1 + 16 17 1 + 16 18 1 + 18 19 1 + 18 20 1 + 20 21 1 + 20 22 1 + 20 23 1 + 24 26 1 + 24 25 1 + 24 29 1 + 24 14 1 + 27 28 1 + 27 26 1 + 27 9 1 + 29 30 1 + 30 31 1 + 30 47 1 + 30 58 1 + 32 33 1 + 32 34 1 + 32 35 1 + 35 36 1 + 37 38 1 + 37 47 1 + 37 39 1 + 39 40 1 + 39 41 1 + 41 42 1 + 41 43 1 + 43 44 1 + 43 45 1 + 43 46 1 + 47 48 1 + 47 49 1 + 49 50 1 + 50 51 1 + 50 52 1 + 50 56 1 + 52 53 1 + 52 54 1 + 52 55 1 + 56 57 1 + 56 216 1 + 58 59 1 + 58 60 1 + 58 32 1 + 60 61 1 + 61 62 1 + 61 63 1 + 61 37 1 + 63 66 1 + 66 64 1 + 66 65 1 + 66 67 1 + 67 70 1 + 70 68 1 + 70 69 1 + 70 71 1 + 71 72 1 + 72 73 1 + 72 74 1 + 72 75 1 + 75 76 1 + 75 77 1 + 77 78 1 + 77 82 1 + 78 79 1 + 78 80 1 + 78 81 1 + 82 83 1 + 82 84 1 + 82 85 1 + 85 86 1 + 85 87 1 + 85 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233 235 9 +233 236 239 241 9 +233 236 239 240 9 +234 233 236 239 9 +234 233 236 237 9 +234 233 236 238 9 +235 233 236 239 9 +235 233 236 237 9 +235 233 236 238 9 +236 239 241 242 9 +236 239 241 243 9 +237 236 239 241 9 +237 236 239 240 9 +238 236 239 241 9 +238 236 239 240 9 +239 241 243 245 9 +239 241 243 261 9 +239 241 243 244 9 +240 239 241 242 9 +240 239 241 243 9 +241 243 245 248 9 +241 243 245 246 9 +241 243 245 247 9 +241 243 261 263 9 +241 243 261 262 9 +242 241 243 245 9 +242 241 243 261 9 +242 241 243 244 9 +243 261 263 264 9 +243 261 263 265 9 +243 245 248 251 9 +243 245 248 249 9 +243 245 248 250 9 +244 243 245 248 9 +244 243 245 246 9 +244 243 245 247 9 +244 243 261 263 9 +244 243 261 262 9 +245 248 251 254 9 +245 248 251 252 9 +245 248 251 253 9 +245 243 261 263 9 +245 243 261 262 9 +246 245 243 261 9 +246 245 248 251 9 +246 245 248 249 9 +246 245 248 250 9 +247 245 243 261 9 +247 245 248 251 9 +247 245 248 249 9 +247 245 248 250 9 +248 251 254 257 9 +248 251 254 255 9 +248 251 254 256 9 +248 245 243 261 9 +249 248 251 254 9 +249 248 251 252 9 +249 248 251 253 9 +250 248 251 254 9 +250 248 251 252 9 +250 248 251 253 9 +251 254 257 258 9 +251 254 257 259 9 +251 254 257 260 9 +252 251 254 257 9 +252 251 254 255 9 +252 251 254 256 9 +253 251 254 257 9 +253 251 254 255 9 +253 251 254 256 9 +255 254 257 258 9 +255 254 257 259 9 +255 254 257 260 9 +256 254 257 258 9 +256 254 257 259 9 +256 254 257 260 9 +261 263 265 267 9 +261 263 265 271 9 +261 263 265 266 9 +262 261 263 264 9 +262 261 263 265 9 +263 265 267 268 9 +263 265 267 269 9 +263 265 267 270 9 +263 265 271 273 9 +263 265 271 272 9 +264 263 265 267 9 +264 263 265 271 9 +264 263 265 266 9 +265 271 273 274 9 +265 271 273 275 9 +266 265 267 268 9 +266 265 267 269 9 +266 265 267 270 9 +266 265 271 273 9 +266 265 271 272 9 +267 265 271 273 9 +267 265 271 272 9 +268 267 265 271 9 +269 267 265 271 9 +270 267 265 271 9 +271 273 275 277 9 +271 273 275 281 9 +271 273 275 276 9 +272 271 273 274 9 +272 271 273 275 9 +273 275 277 278 9 +273 275 277 279 9 +273 275 277 280 9 +273 275 281 283 9 +273 275 281 282 9 +274 273 275 277 9 +274 273 275 281 9 +274 273 275 276 9 +276 275 277 278 9 +276 275 277 279 9 +276 275 277 280 9 +276 275 281 283 9 +276 275 281 282 9 +277 275 281 283 9 +277 275 281 282 9 +278 277 275 281 9 +279 277 275 281 9 +280 277 275 281 9 +[ dihedral_restraints ] +#ifdef CHAIR +;first ring +61 37 47 30 1 60 0 25000 +61 60 58 30 1 -60 0 25000 +37 47 30 58 1 -60 0 25000 +60 58 30 47 1 60 0 25000 +;49 47 30 29 1 180 0 500 +;62 61 37 39 1 180 0 500 +;62 61 37 38 1 -60 0 500 +;48 47 30 31 1 60 0 500 + +;second ring +24 26 27 5 1 60 0 25000 +24 14 1 5 1 -60 0 25000 +26 27 5 1 1 -60 0 25000 + +#endif + +[ dihedrals ] +; 16 impropers + 16 18 14 17 2 + 18 20 16 19 2 + 39 41 37 40 2 + 41 43 39 42 2 + 56 50 216 57 2 +216 56 218 217 2 +224 218 229 225 2 +226 231 228 227 2 +229 224 231 230 2 +239 236 241 240 2 +241 239 243 242 2 +261 243 263 262 2 +263 261 265 264 2 +271 265 273 272 2 +273 271 275 274 2 +281 275 283 282 2 + +[ cmap ] +; 3 cmaps + 56 216 218 224 229 1 + 239 241 243 261 263 1 + 261 263 265 271 273 1 + diff --git a/test/data/membrane/TOCL2.itp b/test/data/membrane/TOCL2.itp new file mode 100755 index 0000000..1e2a622 --- /dev/null +++ b/test/data/membrane/TOCL2.itp @@ -0,0 +1,2321 @@ +;; +;; Generated by CHARMM-GUI (http://www.charmm-gui.org) v1.7 +;; +;; psf2itp.py +;; +;; Correspondance: +;; jul316@lehigh.edu or wonpil@lehigh.edu +;; +;; GROMACS topology file for TOCL2 +;; + + +[ moleculetype ] +; name nrexcl +CDL2 3 + +[ atoms ] +; nr type resnr residu atom cgnr charge mass + 1 CTL2 1 CDL2 C3 1 -0.080 12.0110 ; qtot -0.080 + 2 HAL2 1 CDL2 HG31 2 0.090 1.0080 ; qtot 0.010 + 3 HAL2 1 CDL2 HG32 3 0.090 1.0080 ; qtot 0.100 + 4 PL 1 CDL2 P3 4 1.500 30.9740 ; qtot 1.600 + 5 O2L 1 CDL2 OP33 5 -0.780 15.9994 ; qtot 0.820 + 6 O2L 1 CDL2 OP34 6 -0.780 15.9994 ; qtot 0.040 + 7 OSLP 1 CDL2 OP31 7 -0.570 15.9994 ; qtot -0.530 + 8 OSLP 1 CDL2 OP32 8 -0.570 15.9994 ; qtot -1.100 + 9 CTL2 1 CDL2 C31 9 -0.080 12.0110 ; qtot -1.180 + 10 HAL2 1 CDL2 H31J 10 0.090 1.0080 ; qtot -1.090 + 11 HAL2 1 CDL2 H31K 11 0.090 1.0080 ; qtot -1.000 + 12 CTL1 1 CDL2 C2 12 0.140 12.0110 ; qtot -0.860 + 13 HAL1 1 CDL2 HG22 13 0.090 1.0080 ; qtot -0.770 + 14 OHL 1 CDL2 OG12 14 -0.650 15.9994 ; qtot -1.420 + 15 HOL 1 CDL2 HO12 15 0.420 1.0080 ; qtot -1.000 + 16 CTL2 1 CDL2 C1 16 -0.080 12.0110 ; qtot -1.080 + 17 HAL2 1 CDL2 HG11 17 0.090 1.0080 ; qtot -0.990 + 18 HAL2 1 CDL2 HG12 18 0.090 1.0080 ; qtot -0.900 + 19 PL 1 CDL2 P1 19 1.500 30.9740 ; qtot 0.600 + 20 O2L 1 CDL2 OP13 20 -0.780 15.9994 ; qtot -0.180 + 21 O2L 1 CDL2 OP14 21 -0.780 15.9994 ; qtot -0.960 + 22 OSLP 1 CDL2 OP11 22 -0.570 15.9994 ; qtot -1.530 + 23 OSLP 1 CDL2 OP12 23 -0.570 15.9994 ; qtot -2.100 + 24 CTL2 1 CDL2 C11 24 -0.080 12.0110 ; qtot -2.180 + 25 HAL2 1 CDL2 H11J 25 0.090 1.0080 ; qtot -2.090 + 26 HAL2 1 CDL2 H11K 26 0.090 1.0080 ; qtot -2.000 + 27 CTL1 1 CDL2 C12 27 0.170 12.0110 ; qtot -1.830 + 28 HAL1 1 CDL2 H12J 28 0.090 1.0080 ; qtot -1.740 + 29 OSL 1 CDL2 O12 29 -0.490 15.9994 ; qtot -2.230 + 30 CL 1 CDL2 CA1 30 0.900 12.0110 ; qtot -1.330 + 31 OBL 1 CDL2 OA1 31 -0.630 15.9994 ; qtot -1.960 + 32 CTL2 1 CDL2 CA2 32 -0.220 12.0110 ; qtot -2.180 + 33 HAL2 1 CDL2 H2A 33 0.090 1.0080 ; qtot -2.090 + 34 HAL2 1 CDL2 H2B 34 0.090 1.0080 ; qtot -2.000 + 35 CTL2 1 CDL2 C13 35 0.080 12.0110 ; qtot -1.920 + 36 HAL2 1 CDL2 H13J 36 0.090 1.0080 ; qtot -1.830 + 37 HAL2 1 CDL2 H13K 37 0.090 1.0080 ; qtot -1.740 + 38 OSL 1 CDL2 O13 38 -0.490 15.9994 ; qtot -2.230 + 39 CL 1 CDL2 CB1 39 0.900 12.0110 ; qtot -1.330 + 40 OBL 1 CDL2 OB1 40 -0.630 15.9994 ; qtot -1.960 + 41 CTL2 1 CDL2 CB2 41 -0.220 12.0110 ; qtot -2.180 + 42 HAL2 1 CDL2 H2D 42 0.090 1.0080 ; qtot -2.090 + 43 HAL2 1 CDL2 H2E 43 0.090 1.0080 ; qtot -2.000 + 44 CTL1 1 CDL2 C32 44 0.170 12.0110 ; qtot -1.830 + 45 HAL1 1 CDL2 H32J 45 0.090 1.0080 ; qtot -1.740 + 46 OSL 1 CDL2 O32 46 -0.490 15.9994 ; qtot -2.230 + 47 CL 1 CDL2 CC1 47 0.900 12.0110 ; qtot -1.330 + 48 OBL 1 CDL2 OC1 48 -0.630 15.9994 ; qtot -1.960 + 49 CTL2 1 CDL2 CC2 49 -0.220 12.0110 ; qtot -2.180 + 50 HAL2 1 CDL2 H2R 50 0.090 1.0080 ; qtot -2.090 + 51 HAL2 1 CDL2 H2S 51 0.090 1.0080 ; qtot -2.000 + 52 CTL2 1 CDL2 C33 52 0.080 12.0110 ; qtot -1.920 + 53 HAL2 1 CDL2 H33J 53 0.090 1.0080 ; qtot -1.830 + 54 HAL2 1 CDL2 H33K 54 0.090 1.0080 ; qtot -1.740 + 55 OSL 1 CDL2 O33 55 -0.490 15.9994 ; qtot -2.230 + 56 CL 1 CDL2 CD1 56 0.900 12.0110 ; qtot -1.330 + 57 OBL 1 CDL2 OD1 57 -0.630 15.9994 ; qtot -1.960 + 58 CTL2 1 CDL2 CD2 58 -0.220 12.0110 ; qtot -2.180 + 59 HAL2 1 CDL2 H2X 59 0.090 1.0080 ; qtot -2.090 + 60 HAL2 1 CDL2 H2Y 60 0.090 1.0080 ; qtot -2.000 + 61 CTL2 1 CDL2 CA3 61 -0.180 12.0110 ; qtot -2.180 + 62 HAL2 1 CDL2 H3A 62 0.090 1.0080 ; qtot -2.090 + 63 HAL2 1 CDL2 H3B 63 0.090 1.0080 ; qtot -2.000 + 64 CTL2 1 CDL2 CA4 64 -0.180 12.0110 ; qtot -2.180 + 65 HAL2 1 CDL2 H4A 65 0.090 1.0080 ; qtot -2.090 + 66 HAL2 1 CDL2 H4B 66 0.090 1.0080 ; qtot -2.000 + 67 CTL2 1 CDL2 CA5 67 -0.180 12.0110 ; qtot -2.180 + 68 HAL2 1 CDL2 H5A 68 0.090 1.0080 ; qtot -2.090 + 69 HAL2 1 CDL2 H5B 69 0.090 1.0080 ; qtot -2.000 + 70 CTL2 1 CDL2 CA6 70 -0.180 12.0110 ; qtot -2.180 + 71 HAL2 1 CDL2 H6A 71 0.090 1.0080 ; qtot -2.090 + 72 HAL2 1 CDL2 H6B 72 0.090 1.0080 ; qtot -2.000 + 73 CTL2 1 CDL2 CA7 73 -0.180 12.0110 ; qtot -2.180 + 74 HAL2 1 CDL2 H7A 74 0.090 1.0080 ; qtot -2.090 + 75 HAL2 1 CDL2 H7B 75 0.090 1.0080 ; qtot -2.000 + 76 CTL2 1 CDL2 CA8 76 -0.180 12.0110 ; qtot -2.180 + 77 HAL2 1 CDL2 H8A 77 0.090 1.0080 ; qtot -2.090 + 78 HAL2 1 CDL2 H8B 78 0.090 1.0080 ; qtot -2.000 + 79 CEL1 1 CDL2 CA9 79 -0.150 12.0110 ; qtot -2.150 + 80 HEL1 1 CDL2 H9A 80 0.150 1.0080 ; qtot -2.000 + 81 CEL1 1 CDL2 CA10 81 -0.150 12.0110 ; qtot -2.150 + 82 HEL1 1 CDL2 H10A 82 0.150 1.0080 ; qtot -2.000 + 83 CTL2 1 CDL2 CA11 83 -0.180 12.0110 ; qtot -2.180 + 84 HAL2 1 CDL2 H11A 84 0.090 1.0080 ; qtot -2.090 + 85 HAL2 1 CDL2 H11B 85 0.090 1.0080 ; qtot -2.000 + 86 CTL2 1 CDL2 CA12 86 -0.180 12.0110 ; qtot -2.180 + 87 HAL2 1 CDL2 H12A 87 0.090 1.0080 ; qtot -2.090 + 88 HAL2 1 CDL2 H12B 88 0.090 1.0080 ; qtot -2.000 + 89 CTL2 1 CDL2 CA13 89 -0.180 12.0110 ; qtot -2.180 + 90 HAL2 1 CDL2 H13A 90 0.090 1.0080 ; qtot -2.090 + 91 HAL2 1 CDL2 H13B 91 0.090 1.0080 ; qtot -2.000 + 92 CTL2 1 CDL2 CA14 92 -0.180 12.0110 ; qtot -2.180 + 93 HAL2 1 CDL2 H14A 93 0.090 1.0080 ; qtot -2.090 + 94 HAL2 1 CDL2 H14B 94 0.090 1.0080 ; qtot -2.000 + 95 CTL2 1 CDL2 CA15 95 -0.180 12.0110 ; qtot -2.180 + 96 HAL2 1 CDL2 H15A 96 0.090 1.0080 ; qtot -2.090 + 97 HAL2 1 CDL2 H15B 97 0.090 1.0080 ; qtot -2.000 + 98 CTL2 1 CDL2 CA16 98 -0.180 12.0110 ; qtot -2.180 + 99 HAL2 1 CDL2 H16A 99 0.090 1.0080 ; qtot -2.090 + 100 HAL2 1 CDL2 H16B 100 0.090 1.0080 ; qtot -2.000 + 101 CTL2 1 CDL2 CA17 101 -0.180 12.0110 ; qtot -2.180 + 102 HAL2 1 CDL2 H17A 102 0.090 1.0080 ; qtot -2.090 + 103 HAL2 1 CDL2 H17B 103 0.090 1.0080 ; qtot -2.000 + 104 CTL3 1 CDL2 CA18 104 -0.270 12.0110 ; qtot -2.270 + 105 HAL3 1 CDL2 H18A 105 0.090 1.0080 ; qtot -2.180 + 106 HAL3 1 CDL2 H18B 106 0.090 1.0080 ; qtot -2.090 + 107 HAL3 1 CDL2 H18C 107 0.090 1.0080 ; qtot -2.000 + 108 CTL2 1 CDL2 CB3 108 -0.180 12.0110 ; qtot -2.180 + 109 HAL2 1 CDL2 H3D 109 0.090 1.0080 ; qtot -2.090 + 110 HAL2 1 CDL2 H3E 110 0.090 1.0080 ; qtot -2.000 + 111 CTL2 1 CDL2 CB4 111 -0.180 12.0110 ; qtot -2.180 + 112 HAL2 1 CDL2 H4D 112 0.090 1.0080 ; qtot -2.090 + 113 HAL2 1 CDL2 H4E 113 0.090 1.0080 ; qtot -2.000 + 114 CTL2 1 CDL2 CB5 114 -0.180 12.0110 ; qtot -2.180 + 115 HAL2 1 CDL2 H5D 115 0.090 1.0080 ; qtot -2.090 + 116 HAL2 1 CDL2 H5E 116 0.090 1.0080 ; qtot -2.000 + 117 CTL2 1 CDL2 CB6 117 -0.180 12.0110 ; qtot -2.180 + 118 HAL2 1 CDL2 H6D 118 0.090 1.0080 ; qtot -2.090 + 119 HAL2 1 CDL2 H6E 119 0.090 1.0080 ; qtot -2.000 + 120 CTL2 1 CDL2 CB7 120 -0.180 12.0110 ; qtot -2.180 + 121 HAL2 1 CDL2 H7D 121 0.090 1.0080 ; qtot -2.090 + 122 HAL2 1 CDL2 H7E 122 0.090 1.0080 ; qtot -2.000 + 123 CTL2 1 CDL2 CB8 123 -0.180 12.0110 ; qtot -2.180 + 124 HAL2 1 CDL2 H8D 124 0.090 1.0080 ; qtot -2.090 + 125 HAL2 1 CDL2 H8E 125 0.090 1.0080 ; qtot -2.000 + 126 CEL1 1 CDL2 CB9 126 -0.150 12.0110 ; qtot -2.150 + 127 HEL1 1 CDL2 H9D 127 0.150 1.0080 ; qtot -2.000 + 128 CEL1 1 CDL2 CB10 128 -0.150 12.0110 ; qtot -2.150 + 129 HEL1 1 CDL2 H10D 129 0.150 1.0080 ; qtot -2.000 + 130 CTL2 1 CDL2 CB11 130 -0.180 12.0110 ; qtot -2.180 + 131 HAL2 1 CDL2 H11D 131 0.090 1.0080 ; qtot -2.090 + 132 HAL2 1 CDL2 H11E 132 0.090 1.0080 ; qtot -2.000 + 133 CTL2 1 CDL2 CB12 133 -0.180 12.0110 ; qtot -2.180 + 134 HAL2 1 CDL2 H12D 134 0.090 1.0080 ; qtot -2.090 + 135 HAL2 1 CDL2 H12E 135 0.090 1.0080 ; qtot -2.000 + 136 CTL2 1 CDL2 CB13 136 -0.180 12.0110 ; qtot -2.180 + 137 HAL2 1 CDL2 H13D 137 0.090 1.0080 ; qtot -2.090 + 138 HAL2 1 CDL2 H13E 138 0.090 1.0080 ; qtot -2.000 + 139 CTL2 1 CDL2 CB14 139 -0.180 12.0110 ; qtot -2.180 + 140 HAL2 1 CDL2 H14D 140 0.090 1.0080 ; qtot -2.090 + 141 HAL2 1 CDL2 H14E 141 0.090 1.0080 ; qtot -2.000 + 142 CTL2 1 CDL2 CB15 142 -0.180 12.0110 ; qtot -2.180 + 143 HAL2 1 CDL2 H15D 143 0.090 1.0080 ; qtot -2.090 + 144 HAL2 1 CDL2 H15E 144 0.090 1.0080 ; qtot -2.000 + 145 CTL2 1 CDL2 CB16 145 -0.180 12.0110 ; qtot -2.180 + 146 HAL2 1 CDL2 H16D 146 0.090 1.0080 ; qtot -2.090 + 147 HAL2 1 CDL2 H16E 147 0.090 1.0080 ; qtot -2.000 + 148 CTL2 1 CDL2 CB17 148 -0.180 12.0110 ; qtot -2.180 + 149 HAL2 1 CDL2 H17D 149 0.090 1.0080 ; qtot -2.090 + 150 HAL2 1 CDL2 H17E 150 0.090 1.0080 ; qtot -2.000 + 151 CTL3 1 CDL2 CB18 151 -0.270 12.0110 ; qtot -2.270 + 152 HAL3 1 CDL2 H18D 152 0.090 1.0080 ; qtot -2.180 + 153 HAL3 1 CDL2 H18E 153 0.090 1.0080 ; qtot -2.090 + 154 HAL3 1 CDL2 H18F 154 0.090 1.0080 ; qtot -2.000 + 155 CTL2 1 CDL2 CC3 155 -0.180 12.0110 ; qtot -2.180 + 156 HAL2 1 CDL2 H3R 156 0.090 1.0080 ; qtot -2.090 + 157 HAL2 1 CDL2 H3S 157 0.090 1.0080 ; qtot -2.000 + 158 CTL2 1 CDL2 CC4 158 -0.180 12.0110 ; qtot -2.180 + 159 HAL2 1 CDL2 H4R 159 0.090 1.0080 ; qtot -2.090 + 160 HAL2 1 CDL2 H4S 160 0.090 1.0080 ; qtot -2.000 + 161 CTL2 1 CDL2 CC5 161 -0.180 12.0110 ; qtot -2.180 + 162 HAL2 1 CDL2 H5R 162 0.090 1.0080 ; qtot -2.090 + 163 HAL2 1 CDL2 H5S 163 0.090 1.0080 ; qtot -2.000 + 164 CTL2 1 CDL2 CC6 164 -0.180 12.0110 ; qtot -2.180 + 165 HAL2 1 CDL2 H6R 165 0.090 1.0080 ; qtot -2.090 + 166 HAL2 1 CDL2 H6S 166 0.090 1.0080 ; qtot -2.000 + 167 CTL2 1 CDL2 CC7 167 -0.180 12.0110 ; qtot -2.180 + 168 HAL2 1 CDL2 H7R 168 0.090 1.0080 ; qtot -2.090 + 169 HAL2 1 CDL2 H7S 169 0.090 1.0080 ; qtot -2.000 + 170 CTL2 1 CDL2 CC8 170 -0.180 12.0110 ; qtot -2.180 + 171 HAL2 1 CDL2 H8R 171 0.090 1.0080 ; qtot -2.090 + 172 HAL2 1 CDL2 H8S 172 0.090 1.0080 ; qtot -2.000 + 173 CEL1 1 CDL2 CC9 173 -0.150 12.0110 ; qtot -2.150 + 174 HEL1 1 CDL2 H9R 174 0.150 1.0080 ; qtot -2.000 + 175 CEL1 1 CDL2 CC10 175 -0.150 12.0110 ; qtot -2.150 + 176 HEL1 1 CDL2 H10R 176 0.150 1.0080 ; qtot -2.000 + 177 CTL2 1 CDL2 CC11 177 -0.180 12.0110 ; qtot -2.180 + 178 HAL2 1 CDL2 H11R 178 0.090 1.0080 ; qtot -2.090 + 179 HAL2 1 CDL2 H11S 179 0.090 1.0080 ; qtot -2.000 + 180 CTL2 1 CDL2 CC12 180 -0.180 12.0110 ; qtot -2.180 + 181 HAL2 1 CDL2 H12R 181 0.090 1.0080 ; qtot -2.090 + 182 HAL2 1 CDL2 H12S 182 0.090 1.0080 ; qtot -2.000 + 183 CTL2 1 CDL2 CC13 183 -0.180 12.0110 ; qtot -2.180 + 184 HAL2 1 CDL2 H13R 184 0.090 1.0080 ; qtot -2.090 + 185 HAL2 1 CDL2 H13S 185 0.090 1.0080 ; qtot -2.000 + 186 CTL2 1 CDL2 CC14 186 -0.180 12.0110 ; qtot -2.180 + 187 HAL2 1 CDL2 H14R 187 0.090 1.0080 ; qtot -2.090 + 188 HAL2 1 CDL2 H14S 188 0.090 1.0080 ; qtot -2.000 + 189 CTL2 1 CDL2 CC15 189 -0.180 12.0110 ; qtot -2.180 + 190 HAL2 1 CDL2 H15R 190 0.090 1.0080 ; qtot -2.090 + 191 HAL2 1 CDL2 H15S 191 0.090 1.0080 ; qtot -2.000 + 192 CTL2 1 CDL2 CC16 192 -0.180 12.0110 ; qtot -2.180 + 193 HAL2 1 CDL2 H16R 193 0.090 1.0080 ; qtot -2.090 + 194 HAL2 1 CDL2 H16S 194 0.090 1.0080 ; qtot -2.000 + 195 CTL2 1 CDL2 CC17 195 -0.180 12.0110 ; qtot -2.180 + 196 HAL2 1 CDL2 H17R 196 0.090 1.0080 ; qtot -2.090 + 197 HAL2 1 CDL2 H17S 197 0.090 1.0080 ; qtot -2.000 + 198 CTL3 1 CDL2 CC18 198 -0.270 12.0110 ; qtot -2.270 + 199 HAL3 1 CDL2 H18R 199 0.090 1.0080 ; qtot -2.180 + 200 HAL3 1 CDL2 H18S 200 0.090 1.0080 ; qtot -2.090 + 201 HAL3 1 CDL2 H18T 201 0.090 1.0080 ; qtot -2.000 + 202 CTL2 1 CDL2 CD3 202 -0.180 12.0110 ; qtot -2.180 + 203 HAL2 1 CDL2 H3X 203 0.090 1.0080 ; qtot -2.090 + 204 HAL2 1 CDL2 H3Y 204 0.090 1.0080 ; qtot -2.000 + 205 CTL2 1 CDL2 CD4 205 -0.180 12.0110 ; qtot -2.180 + 206 HAL2 1 CDL2 H4X 206 0.090 1.0080 ; qtot -2.090 + 207 HAL2 1 CDL2 H4Y 207 0.090 1.0080 ; qtot -2.000 + 208 CTL2 1 CDL2 CD5 208 -0.180 12.0110 ; qtot -2.180 + 209 HAL2 1 CDL2 H5X 209 0.090 1.0080 ; qtot -2.090 + 210 HAL2 1 CDL2 H5Y 210 0.090 1.0080 ; qtot -2.000 + 211 CTL2 1 CDL2 CD6 211 -0.180 12.0110 ; qtot -2.180 + 212 HAL2 1 CDL2 H6X 212 0.090 1.0080 ; qtot -2.090 + 213 HAL2 1 CDL2 H6Y 213 0.090 1.0080 ; qtot -2.000 + 214 CTL2 1 CDL2 CD7 214 -0.180 12.0110 ; qtot -2.180 + 215 HAL2 1 CDL2 H7X 215 0.090 1.0080 ; qtot -2.090 + 216 HAL2 1 CDL2 H7Y 216 0.090 1.0080 ; qtot -2.000 + 217 CTL2 1 CDL2 CD8 217 -0.180 12.0110 ; qtot -2.180 + 218 HAL2 1 CDL2 H8X 218 0.090 1.0080 ; qtot -2.090 + 219 HAL2 1 CDL2 H8Y 219 0.090 1.0080 ; qtot -2.000 + 220 CEL1 1 CDL2 CD9 220 -0.150 12.0110 ; qtot -2.150 + 221 HEL1 1 CDL2 H9X 221 0.150 1.0080 ; qtot -2.000 + 222 CEL1 1 CDL2 CD10 222 -0.150 12.0110 ; qtot -2.150 + 223 HEL1 1 CDL2 H10X 223 0.150 1.0080 ; qtot -2.000 + 224 CTL2 1 CDL2 CD11 224 -0.180 12.0110 ; qtot -2.180 + 225 HAL2 1 CDL2 H11X 225 0.090 1.0080 ; qtot -2.090 + 226 HAL2 1 CDL2 H11Y 226 0.090 1.0080 ; qtot -2.000 + 227 CTL2 1 CDL2 CD12 227 -0.180 12.0110 ; qtot -2.180 + 228 HAL2 1 CDL2 H12X 228 0.090 1.0080 ; qtot -2.090 + 229 HAL2 1 CDL2 H12Y 229 0.090 1.0080 ; qtot -2.000 + 230 CTL2 1 CDL2 CD13 230 -0.180 12.0110 ; qtot -2.180 + 231 HAL2 1 CDL2 H13X 231 0.090 1.0080 ; qtot -2.090 + 232 HAL2 1 CDL2 H13Y 232 0.090 1.0080 ; qtot -2.000 + 233 CTL2 1 CDL2 CD14 233 -0.180 12.0110 ; 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244 242 245 248 9 + +[ dihedrals ] +; ai aj ak al funct q0 cq + 30 29 32 31 2 + 39 38 41 40 2 + 47 46 49 48 2 + 56 55 58 57 2 + +;#ifdef REST_ON +;#include "../restraints/TOCL2_rest.itp" +;#endif diff --git a/test/data/membrane/membrane.gro b/test/data/membrane/membrane.gro new file mode 100755 index 0000000..d9edfea --- /dev/null +++ b/test/data/membrane/membrane.gro @@ -0,0 +1,120076 @@ +Generated by trjconv : Martini system t= 0.00000 +120073 + 1MET N 1 7.183 4.993 11.243 0.8343 0.1702 -0.0797 + 1MET H1 2 7.208 4.892 11.247 0.5184 0.1253 0.8094 + 1MET H2 3 7.243 5.052 11.183 -0.0829 0.0946 -1.0778 + 1MET H3 4 7.080 5.001 11.231 0.4946 0.7702 3.1917 + 1MET CA 5 7.207 5.041 11.381 -0.1923 -0.2310 0.2343 + 1MET HA 6 7.185 5.147 11.375 -0.4150 -0.2027 1.4640 + 1MET CB 7 7.113 4.970 11.480 -0.0311 -0.5696 0.1431 + 1MET HB1 8 7.008 4.999 11.461 0.3509 -0.0705 -1.1993 + 1MET HB2 9 7.124 4.861 11.460 -0.2251 -0.3620 -1.0768 + 1MET CG 10 7.154 4.991 11.626 0.4061 0.3629 -0.1186 + 1MET HG1 11 7.085 4.934 11.691 0.3034 0.7720 0.1393 + 1MET HG2 12 7.256 4.953 11.651 0.4023 0.7800 0.5536 + 1MET SD 13 7.159 5.163 11.686 -0.4332 0.2776 0.2002 + 1MET CE 14 7.269 5.143 11.828 -0.4012 -0.2703 0.1009 + 1MET HE1 15 7.264 5.040 11.870 -0.5973 -0.5206 -0.5371 + 1MET HE2 16 7.375 5.165 11.804 -0.3590 -2.8709 -2.2019 + 1MET HE3 17 7.236 5.212 11.909 1.9105 1.0478 -0.0788 + 1MET C 18 7.347 5.027 11.428 0.1815 0.1807 -0.7434 + 1MET O 19 7.410 5.131 11.445 -0.0291 0.2445 -0.4185 + 2TYR N 20 7.403 4.905 11.437 0.2039 0.2669 0.2405 + 2TYR HN 21 7.356 4.821 11.410 -0.0824 -0.2994 2.4857 + 2TYR CA 22 7.544 4.890 11.457 0.1897 0.5125 0.5455 + 2TYR HA 23 7.581 4.977 11.510 -0.5680 1.3405 -0.2665 + 2TYR CB 24 7.581 4.775 11.551 -0.2506 -0.0444 0.0419 + 2TYR HB1 25 7.686 4.779 11.587 -0.0377 -2.4540 -0.2901 + 2TYR HB2 26 7.577 4.678 11.498 1.2076 -0.1011 0.0373 + 2TYR CG 27 7.495 4.775 11.674 -0.0645 0.5940 0.1759 + 2TYR CD1 28 7.544 4.831 11.790 0.0098 0.4991 0.1825 + 2TYR HD1 29 7.629 4.897 11.789 0.6129 -0.2821 0.4803 + 2TYR CE1 30 7.478 4.812 11.909 0.3596 -0.3964 0.2539 + 2TYR HE1 31 7.508 4.870 11.995 0.1839 -0.1188 0.1245 + 2TYR CZ 32 7.366 4.733 11.916 0.2301 -0.2162 0.2242 + 2TYR OH 33 7.290 4.733 12.035 -0.2853 -0.0731 -0.1022 + 2TYR HH 34 7.343 4.744 12.114 1.1715 0.5969 -1.1696 + 2TYR CD2 35 7.383 4.696 11.680 -0.0393 0.5569 0.2278 + 2TYR HD2 36 7.343 4.644 11.594 1.4626 -1.3232 0.6531 + 2TYR CE2 37 7.320 4.675 11.800 0.0190 0.0534 0.1693 + 2TYR HE2 38 7.239 4.603 11.805 -2.3263 2.7435 1.1173 + 2TYR C 39 7.609 4.873 11.324 -0.0002 -0.2254 0.5520 + 2TYR O 40 7.563 4.806 11.232 -0.0556 -0.2108 0.5729 + 3ARG N 41 7.725 4.939 11.307 0.2590 -0.7088 0.4398 + 3ARG HN 42 7.742 5.020 11.364 0.6336 -0.4898 0.0143 + 3ARG CA 43 7.815 4.918 11.199 -0.2277 -0.0808 -0.0817 + 3ARG HA 44 7.769 4.885 11.107 -1.4413 -0.7598 0.7644 + 3ARG CB 45 7.869 5.058 11.167 0.0110 -0.1988 -0.1979 + 3ARG HB1 46 7.890 5.119 11.258 -1.1807 1.0774 -0.7619 + 3ARG HB2 47 7.965 5.050 11.111 -0.4428 0.0968 -1.0232 + 3ARG CG 48 7.776 5.140 11.077 -0.3317 -0.2357 0.1187 + 3ARG HG1 49 7.676 5.140 11.125 -0.0469 -3.3077 0.7363 + 3ARG HG2 50 7.815 5.244 11.079 -0.2618 -0.2156 -1.9350 + 3ARG CD 51 7.764 5.108 10.928 0.0567 0.2588 -0.0147 + 3ARG HD1 52 7.685 5.178 10.892 0.0020 1.1173 1.7793 + 3ARG HD2 53 7.737 5.001 10.913 1.5560 -0.2128 0.5756 + 3ARG NE 54 7.889 5.124 10.849 -0.1289 0.1047 -0.3477 + 3ARG HE 55 7.944 5.043 10.827 -0.2602 0.1780 -0.9329 + 3ARG CZ 56 7.922 5.236 10.779 0.1024 0.2233 -0.0536 + 3ARG NH1 57 8.025 5.222 10.690 0.5328 0.8657 0.3594 + 3ARG HH11 58 8.060 5.302 10.641 1.4251 0.3383 0.1207 + 3ARG HH12 59 8.075 5.135 10.687 2.5823 2.0028 0.8902 + 3ARG NH2 60 7.860 5.357 10.783 -0.4546 -0.0708 0.1947 + 3ARG HH21 61 7.787 5.384 10.846 -0.3946 -0.3977 0.4074 + 3ARG HH22 62 7.881 5.420 10.708 -0.2865 -1.6063 -1.0431 + 3ARG C 63 7.919 4.818 11.239 -0.1797 -0.1627 -0.3912 + 3ARG O 64 8.012 4.808 11.159 0.0285 0.2495 -0.1910 + 4TYR N 65 7.903 4.745 11.350 0.1299 0.3669 0.0004 + 4TYR HN 66 7.843 4.775 11.424 0.1858 0.6473 -0.0766 + 4TYR CA 67 7.977 4.628 11.386 -0.5154 -0.0731 -0.0745 + 4TYR HA 68 8.083 4.646 11.369 -0.5991 -1.5688 -2.1466 + 4TYR CB 69 7.969 4.611 11.539 -0.0404 0.5223 0.0200 + 4TYR HB1 70 8.004 4.701 11.595 0.9389 0.2433 -0.1409 + 4TYR HB2 71 7.862 4.598 11.565 -0.1089 0.0189 -0.5191 + 4TYR CG 72 8.048 4.493 11.584 -0.6011 -0.1730 -0.8344 + 4TYR CD1 73 7.999 4.379 11.643 -0.1416 -0.2980 -0.6911 + 4TYR HD1 74 7.900 4.370 11.686 -0.9603 -0.8847 -2.6827 + 4TYR CE1 75 8.079 4.271 11.671 0.1302 0.0147 -0.2529 + 4TYR HE1 76 8.030 4.184 11.713 -0.6281 0.8013 0.4851 + 4TYR CZ 77 8.200 4.262 11.606 0.2562 -0.2705 0.0254 + 4TYR OH 78 8.259 4.138 11.574 0.3778 -0.0228 -0.7290 + 4TYR HH 79 8.300 4.159 11.490 0.4676 1.8332 -0.2071 + 4TYR CD2 80 8.179 4.489 11.541 -0.3782 -0.4728 -0.1289 + 4TYR HD2 81 8.225 4.576 11.496 0.0563 -0.1675 0.9088 + 4TYR CE2 82 8.253 4.374 11.547 -0.0295 -0.2513 -0.2101 + 4TYR HE2 83 8.347 4.353 11.497 -1.4931 -1.6850 -2.3983 + 4TYR C 84 7.929 4.506 11.316 -0.3692 0.0440 -0.3685 + 4TYR O 85 7.862 4.421 11.374 0.3821 -0.0782 0.3118 + 5GLN N 86 7.955 4.492 11.184 -0.0083 0.1153 -0.3045 + 5GLN HN 87 8.004 4.560 11.130 -0.8526 0.6670 -0.3915 + 5GLN CA 88 7.918 4.371 11.119 0.1308 -0.1593 0.1249 + 5GLN HA 89 7.886 4.298 11.192 -1.2890 1.4188 1.0958 + 5GLN CB 90 7.798 4.400 11.027 0.1659 0.3825 0.2537 + 5GLN HB1 91 7.711 4.423 11.092 0.2320 -0.1369 0.5254 + 5GLN HB2 92 7.814 4.492 10.967 2.2951 -1.0329 -1.3720 + 5GLN CG 93 7.749 4.286 10.936 -0.3622 0.4173 0.4893 + 5GLN HG1 94 7.819 4.281 10.850 -1.9490 0.1204 -0.7922 + 5GLN HG2 95 7.647 4.315 10.905 0.9503 0.8631 -3.4549 + 5GLN CD 96 7.746 4.145 10.993 -0.4143 0.2638 0.1052 + 5GLN OE1 97 7.727 4.139 11.114 -0.3134 0.2043 0.1205 + 5GLN NE2 98 7.782 4.037 10.918 -0.0780 0.0466 0.5814 + 5GLN HE21 99 7.773 4.039 10.819 0.1461 2.2845 0.5918 + 5GLN HE22 100 7.779 3.951 10.969 -0.3956 -0.6183 -0.5948 + 5GLN C 101 8.042 4.318 11.056 0.1854 0.3725 -0.2029 + 5GLN O 102 8.039 4.263 10.947 0.3442 -0.3121 0.1243 + 6LEU N 103 8.160 4.335 11.120 -0.0794 -0.3523 0.4963 + 6LEU HN 104 8.166 4.386 11.205 -1.6336 0.4050 0.1742 + 6LEU CA 105 8.267 4.246 11.088 0.1128 0.1391 -0.2542 + 6LEU HA 106 8.243 4.193 10.997 0.3659 0.9947 -0.8214 + 6LEU CB 107 8.397 4.323 11.061 0.0775 0.4371 0.4692 + 6LEU HB1 108 8.483 4.254 11.053 -0.4114 -0.3079 1.5776 + 6LEU HB2 109 8.419 4.389 11.148 -0.3654 1.1166 0.0628 + 6LEU CG 110 8.388 4.414 10.938 0.7932 -0.2776 -0.1125 + 6LEU HG 111 8.303 4.484 10.957 0.1317 -0.6016 -1.8417 + 6LEU CD1 112 8.517 4.495 10.913 0.6516 -0.0074 0.0277 + 6LEU HD11 113 8.601 4.427 10.888 -1.0157 -2.4689 0.9944 + 6LEU HD12 114 8.544 4.549 11.006 -1.2232 -1.6309 1.5430 + 6LEU HD13 115 8.493 4.571 10.835 -2.4945 -1.0326 -0.0477 + 6LEU CD2 116 8.356 4.345 10.805 0.5684 0.0186 -0.2186 + 6LEU HD21 117 8.252 4.308 10.793 0.9088 -0.4554 -1.6740 + 6LEU HD22 118 8.375 4.416 10.722 -0.3456 -0.1544 -0.5782 + 6LEU HD23 119 8.429 4.262 10.800 -1.7903 -2.1275 0.8136 + 6LEU C 120 8.277 4.142 11.195 -0.1213 0.1223 -0.2565 + 6LEU O 121 8.313 4.174 11.308 -0.4007 -0.6906 0.0702 + 7GLY N 122 8.240 4.018 11.161 -0.6010 0.1598 0.1218 + 7GLY HN 123 8.202 4.000 11.071 1.4986 -0.9285 -0.5354 + 7GLY CA 124 8.268 3.897 11.232 -0.2504 0.3412 0.2897 + 7GLY HA1 125 8.197 3.821 11.203 0.2911 -0.2153 0.4266 + 7GLY HA2 126 8.262 3.917 11.338 -1.5759 0.4883 0.2005 + 7GLY C 127 8.409 3.859 11.204 -0.4193 -0.0641 0.0232 + 7GLY O 128 8.439 3.817 11.092 0.2960 -0.1480 0.2512 + 8ILE N 129 8.502 3.881 11.299 -0.1599 0.2493 -0.3111 + 8ILE HN 130 8.477 3.925 11.385 1.4469 -0.6976 0.6309 + 8ILE CA 131 8.640 3.868 11.263 -0.2123 -0.3770 -0.3123 + 8ILE HA 132 8.645 3.873 11.155 2.6007 2.1642 -0.0700 + 8ILE CB 133 8.711 3.992 11.308 -0.2277 -0.3902 -0.2713 + 8ILE HB 134 8.710 4.000 11.419 1.9693 -1.1344 -0.2059 + 8ILE CG2 135 8.856 3.982 11.259 -0.1315 1.0188 -0.2749 + 8ILE HG21 136 8.916 4.070 11.292 -0.5731 1.3762 -0.4165 + 8ILE HG22 137 8.859 3.972 11.149 -2.7035 -0.0240 -0.2419 + 8ILE HG23 138 8.899 3.893 11.309 0.2729 1.5080 0.2477 + 8ILE CG1 139 8.653 4.120 11.245 0.1336 -0.3436 -0.5109 + 8ILE HG11 140 8.542 4.123 11.249 0.1963 1.7191 -0.5208 + 8ILE HG12 141 8.680 4.110 11.138 -0.7816 0.3707 -0.8070 + 8ILE CD 142 8.710 4.249 11.303 -0.4737 -0.3872 0.1770 + 8ILE HD1 143 8.705 4.330 11.228 1.3969 0.5702 1.0694 + 8ILE HD2 144 8.818 4.238 11.328 -0.0254 3.5114 -0.0046 + 8ILE HD3 145 8.660 4.270 11.400 0.1074 -1.2894 0.6712 + 8ILE C 146 8.699 3.746 11.325 0.1497 -0.1564 -0.2203 + 8ILE O 147 8.692 3.729 11.446 -0.1354 -0.6686 -0.3104 + 9PRO N 148 8.749 3.648 11.255 -0.1404 -0.1856 -0.3846 + 9PRO CD 149 8.725 3.628 11.113 -0.1344 0.4161 -0.4823 + 9PRO HD1 150 8.621 3.659 11.089 -1.1864 -0.4209 3.0128 + 9PRO HD2 151 8.793 3.692 11.052 -0.4040 -1.9259 -3.2485 + 9PRO CA 152 8.838 3.551 11.311 -0.1740 0.0801 0.1099 + 9PRO HA 153 8.776 3.497 11.381 -1.7871 -0.1426 -1.4731 + 9PRO CB 154 8.875 3.466 11.190 0.4586 0.1474 0.2543 + 9PRO HB1 155 8.961 3.517 11.143 1.1061 -0.1650 1.0997 + 9PRO HB2 156 8.890 3.358 11.212 -1.2892 -0.2347 -0.3855 + 9PRO CG 157 8.754 3.478 11.096 0.2023 0.3534 0.6120 + 9PRO HG1 158 8.670 3.417 11.135 -0.1985 0.1658 -0.5277 + 9PRO HG2 159 8.784 3.456 10.991 -1.0625 -0.7742 0.4894 + 9PRO C 160 8.955 3.604 11.386 -0.0240 -0.1223 0.0400 + 9PRO O 161 9.000 3.718 11.375 0.3819 -0.3013 -0.1551 + 10LEU N 162 9.016 3.512 11.462 -0.1595 -0.0561 0.2223 + 10LEU HN 163 8.982 3.418 11.463 -0.0819 -0.0909 -0.7042 + 10LEU CA 164 9.135 3.535 11.538 0.1279 0.1333 -0.2898 + 10LEU HA 165 9.118 3.615 11.608 -2.5548 0.0452 -0.8359 + 10LEU CB 166 9.169 3.409 11.620 -0.0723 -0.2432 -0.7928 + 10LEU HB1 167 9.269 3.418 11.666 -0.4857 -0.9008 0.2436 + 10LEU HB2 168 9.099 3.406 11.706 -0.3783 0.9738 -1.0075 + 10LEU CG 169 9.151 3.271 11.553 0.0789 -0.6149 -0.0588 + 10LEU HG 170 9.184 3.280 11.448 1.7500 2.5916 0.7184 + 10LEU CD1 171 9.234 3.160 11.622 0.3352 -0.1636 0.3683 + 10LEU HD11 172 9.341 3.188 11.630 0.0858 1.4721 -1.7065 + 10LEU HD12 173 9.192 3.127 11.719 -0.2456 -1.0078 -0.1705 + 10LEU HD13 174 9.225 3.062 11.572 2.3253 -0.1881 0.0694 + 10LEU CD2 175 9.005 3.222 11.556 0.0194 -0.4590 0.0077 + 10LEU HD21 176 8.990 3.118 11.520 -1.8230 -0.2802 0.2617 + 10LEU HD22 177 8.936 3.288 11.499 1.7457 -0.2027 -1.7930 + 10LEU HD23 178 8.971 3.224 11.661 -0.2144 1.9883 -0.0987 + 10LEU C 179 9.253 3.571 11.455 0.0292 0.1910 -0.3931 + 10LEU O 180 9.313 3.676 11.478 -0.4385 0.3555 0.0561 + 11SER N 181 9.278 3.499 11.344 -0.6436 -0.2346 -0.2672 + 11SER HN 182 9.233 3.411 11.329 -2.2239 0.5841 -0.4125 + 11SER CA 183 9.388 3.528 11.257 -0.4366 -0.0228 0.0672 + 11SER HA 184 9.480 3.536 11.312 0.5780 0.0740 -1.6575 + 11SER CB 185 9.391 3.425 11.144 -0.1385 0.3212 -0.2549 + 11SER HB1 186 9.292 3.415 11.093 -1.1024 1.0594 1.4785 + 11SER HB2 187 9.409 3.328 11.196 -1.1908 0.4996 0.4498 + 11SER OG 188 9.495 3.452 11.051 -0.0998 -0.1521 -0.3500 + 11SER HG1 189 9.487 3.385 10.984 -0.7724 -1.9098 1.4808 + 11SER C 190 9.377 3.660 11.189 0.4333 -0.1174 -0.2651 + 11SER O 191 9.474 3.735 11.179 -0.0270 0.4719 -0.3888 + 12GLU N 192 9.251 3.696 11.156 0.4661 0.7317 0.5209 + 12GLU HN 193 9.175 3.638 11.185 0.4399 -0.7634 -2.5297 + 12GLU CA 194 9.214 3.822 11.099 -0.3014 0.3555 0.1920 + 12GLU HA 195 9.290 3.837 11.024 -1.2320 1.7467 -0.4531 + 12GLU CB 196 9.077 3.825 11.030 -0.0737 -0.0570 -0.2985 + 12GLU HB1 197 9.003 3.788 11.103 0.4116 -1.3066 -0.4459 + 12GLU HB2 198 9.052 3.928 10.995 1.3019 0.6337 0.7056 + 12GLU CG 199 9.088 3.734 10.907 -0.3293 -0.2427 -0.1874 + 12GLU HG1 200 9.074 3.627 10.934 0.1622 0.1791 1.7828 + 12GLU HG2 201 9.188 3.749 10.860 -0.7307 -0.6870 -1.1658 + 12GLU CD 202 8.984 3.764 10.800 0.3610 -0.2644 -0.8718 + 12GLU OE1 203 8.948 3.884 10.784 0.2825 -0.2428 -0.5559 + 12GLU OE2 204 8.935 3.665 10.739 -0.3045 -0.3195 -0.2565 + 12GLU C 205 9.242 3.941 11.185 -0.3018 0.4642 0.0320 + 12GLU O 206 9.296 4.041 11.137 0.2353 0.0828 -0.1692 + 13TYR N 207 9.202 3.948 11.313 1.1573 0.1872 0.4991 + 13TYR HN 208 9.147 3.876 11.354 0.4494 0.2647 -0.3097 + 13TYR CA 209 9.228 4.059 11.398 0.4489 0.4202 0.4187 + 13TYR HA 210 9.257 4.143 11.337 0.8524 0.1129 0.1811 + 13TYR CB 211 9.122 4.099 11.501 -0.0391 0.0747 0.0341 + 13TYR HB1 212 9.029 4.122 11.444 0.0923 -1.2485 -0.7067 + 13TYR HB2 213 9.156 4.197 11.543 -0.8743 0.4087 -0.0556 + 13TYR CG 214 9.084 4.001 11.607 0.4010 -0.3162 -0.1723 + 13TYR CD1 215 8.965 3.933 11.614 0.2660 -0.0672 -0.1003 + 13TYR HD1 216 8.888 3.939 11.538 -0.7964 -1.3317 0.8681 + 13TYR CE1 217 8.937 3.845 11.716 -0.3136 0.1218 -0.0828 + 13TYR HE1 218 8.849 3.783 11.712 -0.0885 -0.2675 1.1212 + 13TYR CZ 219 9.020 3.837 11.825 -0.3019 0.0027 -0.1090 + 13TYR OH 220 8.990 3.746 11.928 -0.0242 0.1683 0.1227 + 13TYR HH 221 8.905 3.706 11.911 0.1555 0.3480 -1.2182 + 13TYR CD2 222 9.152 4.005 11.726 0.6638 -0.1208 -0.3280 + 13TYR HD2 223 9.234 4.075 11.731 -0.6249 1.5557 -2.5367 + 13TYR CE2 224 9.125 3.926 11.835 -0.2178 -0.0511 -0.4980 + 13TYR HE2 225 9.191 3.935 11.920 -0.0910 1.4404 -0.7493 + 13TYR C 226 9.362 4.043 11.463 0.4578 -0.3389 0.2318 + 13TYR O 227 9.425 4.146 11.485 -0.9730 0.5824 0.0554 + 14ASP N 228 9.421 3.924 11.483 0.2517 -0.4308 0.2784 + 14ASP HN 229 9.383 3.833 11.474 4.0557 -2.3285 3.2596 + 14ASP CA 230 9.563 3.926 11.501 0.2221 0.0780 0.4630 + 14ASP HA 231 9.589 3.970 11.596 0.6970 -0.7084 0.7012 + 14ASP CB 232 9.620 3.784 11.506 0.2777 0.0508 -0.7326 + 14ASP HB1 233 9.564 3.726 11.430 -0.0521 -0.8304 0.1789 + 14ASP HB2 234 9.730 3.780 11.497 0.5416 1.0010 1.9108 + 14ASP CG 235 9.591 3.712 11.638 -0.5485 0.0776 -0.8966 + 14ASP OD1 236 9.570 3.776 11.744 0.1339 -0.2099 -0.5938 + 14ASP OD2 237 9.628 3.592 11.641 -0.0311 0.2519 -0.2956 + 14ASP C 238 9.646 3.993 11.397 -0.4708 0.4440 0.1414 + 14ASP O 239 9.742 4.066 11.422 -0.0107 -0.2204 0.3185 + 15GLY N 240 9.619 3.972 11.267 -0.2656 0.0499 0.1592 + 15GLY HN 241 9.541 3.913 11.245 1.0998 -1.2301 -1.2731 + 15GLY CA 242 9.696 4.026 11.160 -0.8879 0.3607 -0.1367 + 15GLY HA1 243 9.665 3.965 11.076 1.4225 -0.8055 -0.1537 + 15GLY HA2 244 9.800 4.000 11.172 -1.2089 -1.8350 -1.9208 + 15GLY C 245 9.679 4.170 11.123 -0.2595 0.3663 -0.4040 + 15GLY O 246 9.765 4.235 11.064 -0.0370 0.3879 -0.0599 + 16PHE N 247 9.566 4.231 11.162 -0.1567 0.1240 0.2735 + 16PHE HN 248 9.494 4.177 11.204 -0.8364 0.5927 -0.2868 + 16PHE CA 249 9.545 4.368 11.125 -0.3215 -0.0613 -0.3073 + 16PHE HA 250 9.611 4.400 11.046 -0.2290 -0.6488 -0.4734 + 16PHE CB 251 9.401 4.409 11.088 -0.5758 -0.1480 0.5965 + 16PHE HB1 252 9.341 4.334 11.033 -0.0112 -0.2281 0.0811 + 16PHE HB2 253 9.342 4.441 11.177 0.5909 1.4111 0.8080 + 16PHE CG 254 9.411 4.527 10.997 0.1152 -0.4929 0.2231 + 16PHE CD1 255 9.383 4.656 11.035 -0.5981 -0.4920 -0.3114 + 16PHE HD1 256 9.352 4.689 11.133 -3.1531 -1.4525 -0.7807 + 16PHE CE1 257 9.406 4.759 10.948 -0.2637 -0.5461 -0.2822 + 16PHE HE1 258 9.386 4.861 10.978 0.6252 -0.7183 0.8701 + 16PHE CZ 259 9.450 4.738 10.819 -0.2650 -0.2409 -0.3377 + 16PHE HZ 260 9.470 4.824 10.758 -2.7664 -0.0772 -0.9299 + 16PHE CD2 261 9.470 4.506 10.875 0.0996 0.1846 0.1025 + 16PHE HD2 262 9.489 4.403 10.847 0.3292 -0.1485 1.4410 + 16PHE CE2 263 9.481 4.608 10.784 0.0627 -0.1730 -0.3116 + 16PHE HE2 264 9.514 4.589 10.684 0.5323 -0.4818 -0.0943 + 16PHE C 265 9.586 4.448 11.243 -1.1937 0.1091 -0.1123 + 16PHE O 266 9.630 4.562 11.234 -0.5656 -0.0891 0.4196 + 17VAL N 267 9.583 4.396 11.368 -0.5600 -0.1194 -0.1824 + 17VAL HN 268 9.553 4.307 11.399 -0.7949 0.2722 0.7116 + 17VAL CA 269 9.656 4.466 11.469 0.2158 -0.3193 -0.6114 + 17VAL HA 270 9.625 4.569 11.470 0.2559 -0.3198 1.7754 + 17VAL CB 271 9.624 4.427 11.611 -0.4822 -0.2688 -0.7515 + 17VAL HB 272 9.677 4.500 11.675 -1.0154 -1.4816 1.0830 + 17VAL CG1 273 9.475 4.441 11.646 -0.1770 -0.2420 0.5306 + 17VAL HG11 274 9.447 4.428 11.753 1.5902 1.3098 1.1688 + 17VAL HG12 275 9.443 4.545 11.626 -2.3533 -0.6672 1.7493 + 17VAL HG13 276 9.416 4.373 11.581 0.5593 -0.8764 0.5183 + 17VAL CG2 277 9.666 4.283 11.646 -0.1753 -0.0528 -0.2515 + 17VAL HG21 278 9.637 4.213 11.565 -2.3534 -0.4972 0.8917 + 17VAL HG22 279 9.610 4.244 11.734 1.0279 -0.0145 0.5375 + 17VAL HG23 280 9.776 4.280 11.664 -0.0735 -2.8206 -1.3813 + 17VAL C 281 9.801 4.461 11.437 0.3711 0.3155 -0.0211 + 17VAL O 282 9.866 4.564 11.453 0.0455 0.4951 0.1308 + 18LYS N 283 9.854 4.355 11.374 0.2377 0.4703 -0.3847 + 18LYS HN 284 9.801 4.271 11.362 1.1780 -0.0323 -1.0859 + 18LYS CA 285 9.994 4.330 11.356 0.2279 -0.1244 0.2979 + 18LYS HA 286 10.032 4.309 11.455 -1.7652 0.3993 1.1685 + 18LYS CB 287 10.023 4.204 11.271 0.0181 0.2351 -0.3063 + 18LYS HB1 288 9.997 4.216 11.164 -0.0030 2.5237 -0.0555 + 18LYS HB2 289 9.968 4.118 11.315 0.1715 0.0584 -0.4828 + 18LYS CG 290 10.165 4.152 11.293 -0.1853 -0.2301 -0.0961 + 18LYS HG1 291 10.242 4.231 11.298 0.3923 -0.8895 1.4731 + 18LYS HG2 292 10.167 4.096 11.389 -2.6253 1.2032 0.8145 + 18LYS CD 293 10.196 4.055 11.179 -0.0719 0.2507 -0.4752 + 18LYS HD1 294 10.101 4.001 11.160 -0.1443 0.7610 -1.6036 + 18LYS HD2 295 10.270 3.979 11.210 -0.7459 -0.3257 -0.2874 + 18LYS CE 296 10.220 4.137 11.052 -0.1424 0.6164 -0.2513 + 18LYS HE1 297 10.130 4.179 11.003 -0.9543 -1.8815 -0.9067 + 18LYS HE2 298 10.290 4.219 11.080 -0.8153 1.1053 -0.0214 + 18LYS NZ 299 10.291 4.059 10.948 -0.2545 0.3598 -0.1372 + 18LYS HZ1 300 10.368 3.993 10.971 -0.0006 0.1152 -1.7287 + 18LYS HZ2 301 10.215 4.005 10.902 -0.4221 0.8004 -0.3999 + 18LYS HZ3 302 10.336 4.120 10.877 -0.2859 0.2350 -0.2577 + 18LYS C 303 10.068 4.445 11.298 -0.4826 0.0224 -0.2916 + 18LYS O 304 10.172 4.491 11.345 -0.9508 0.1302 0.6481 + 19GLU N 305 10.008 4.503 11.192 -0.6537 0.2719 -0.0659 + 19GLU HN 306 9.924 4.456 11.166 -0.4667 0.8148 -1.7034 + 19GLU CA 307 10.067 4.595 11.100 -0.0678 0.2735 0.3096 + 19GLU HA 308 10.172 4.588 11.123 -0.1467 0.9236 0.8388 + 19GLU CB 309 10.043 4.549 10.955 0.0542 0.1379 0.3394 + 19GLU HB1 310 9.989 4.621 10.889 -1.2719 0.7265 2.0597 + 19GLU HB2 311 9.977 4.460 10.963 1.4197 -0.6341 2.9828 + 19GLU CG 312 10.179 4.520 10.891 -0.3661 -0.2717 -0.3519 + 19GLU HG1 313 10.169 4.478 10.788 -1.4141 -1.5206 0.2483 + 19GLU HG2 314 10.238 4.447 10.949 0.9283 -0.3448 -1.7312 + 19GLU CD 315 10.258 4.649 10.881 0.1148 -0.5539 -0.2178 + 19GLU OE1 316 10.236 4.728 10.785 -0.1303 0.2807 0.5221 + 19GLU OE2 317 10.352 4.674 10.961 -0.4644 0.2327 0.2125 + 19GLU C 318 10.042 4.740 11.125 0.0672 0.3201 0.1796 + 19GLU O 319 10.071 4.826 11.041 0.9023 -0.5315 -0.4090 + 20HIS N 320 9.977 4.783 11.235 -0.3589 0.2103 -0.0207 + 20HIS HN 321 9.953 4.711 11.299 0.4792 -0.0462 -0.0049 + 20HIS CA 322 9.974 4.919 11.279 -0.3716 0.1110 0.2766 + 20HIS HA 323 9.969 4.982 11.192 2.9585 -0.7215 -0.5337 + 20HIS CB 324 9.848 4.948 11.361 -0.4084 0.0041 0.2693 + 20HIS HB1 325 9.832 4.865 11.434 0.2438 -0.0792 0.3093 + 20HIS HB2 326 9.851 5.044 11.416 1.2713 0.0879 0.0365 + 20HIS ND1 327 9.676 5.075 11.230 0.0267 0.6148 0.0198 + 20HIS CG 328 9.717 4.957 11.289 -0.5553 0.7232 0.6405 + 20HIS CE1 329 9.548 5.059 11.202 0.2087 0.1491 -0.5445 + 20HIS HE1 330 9.474 5.132 11.171 0.9662 0.0727 -2.5615 + 20HIS NE2 331 9.498 4.941 11.249 -0.1383 0.1317 -0.9629 + 20HIS HE2 332 9.407 4.906 11.228 -0.7488 1.1262 0.0540 + 20HIS CD2 333 9.608 4.876 11.301 -0.5511 0.6965 0.6212 + 20HIS HD2 334 9.604 4.772 11.332 -0.0200 0.8586 1.2266 + 20HIS C 335 10.089 4.955 11.368 -0.1503 -0.3145 0.1816 + 20HIS O 336 10.134 4.863 11.437 0.5041 -0.2931 -0.2163 + 21PRO N 337 10.152 5.068 11.380 -0.2506 -0.2824 0.3883 + 21PRO CD 338 10.138 5.182 11.291 -0.1610 -0.4530 0.1552 + 21PRO HD1 339 10.031 5.207 11.273 -0.0562 1.3737 2.0024 + 21PRO HD2 340 10.189 5.151 11.197 -0.2128 -0.1571 0.0311 + 21PRO CA 341 10.250 5.091 11.481 -0.1128 -0.2160 0.2352 + 21PRO HA 342 10.319 5.008 11.487 -1.9043 -1.7227 0.2472 + 21PRO CB 343 10.328 5.215 11.438 -0.3011 0.0493 0.6662 + 21PRO HB1 344 10.414 5.195 11.371 -0.0972 -0.7873 1.1727 + 21PRO HB2 345 10.367 5.277 11.522 -0.8697 1.5805 -0.1870 + 21PRO CG 346 10.220 5.292 11.360 0.0004 -0.3666 -0.1723 + 21PRO HG1 347 10.263 5.358 11.281 1.6856 0.9607 1.8226 + 21PRO HG2 348 10.154 5.344 11.433 -0.3867 -0.5628 -0.3852 + 21PRO C 349 10.180 5.121 11.609 0.0323 -0.3603 0.3467 + 21PRO O 350 10.243 5.155 11.709 0.6166 -0.5279 0.0380 + 22MET N 351 10.049 5.095 11.620 -0.1009 0.0934 -0.1819 + 22MET HN 352 9.998 5.054 11.544 1.0127 0.0328 -0.8801 + 22MET CA 353 9.962 5.111 11.733 0.1163 0.1594 -0.0118 + 22MET HA 354 10.012 5.169 11.809 0.0010 2.2175 -1.5205 + 22MET CB 355 9.833 5.184 11.693 -0.1402 -0.3061 0.0155 + 22MET HB1 356 9.858 5.256 11.612 0.1134 0.1681 0.5190 + 22MET HB2 357 9.759 5.118 11.643 0.7296 -1.9370 0.8526 + 22MET CG 358 9.766 5.251 11.812 -0.0722 0.0344 -0.1300 + 22MET HG1 359 9.762 5.192 11.907 0.3808 0.6196 0.2589 + 22MET HG2 360 9.657 5.249 11.787 -0.2267 -2.1471 0.7408 + 22MET SD 361 9.801 5.427 11.836 0.6227 -0.1425 0.1766 + 22MET CE 362 9.980 5.443 11.810 0.6264 -0.1875 0.2160 + 22MET HE1 363 10.009 5.546 11.838 0.4346 -0.4604 1.4427 + 22MET HE2 364 10.041 5.375 11.874 0.3540 -1.2481 -0.6422 + 22MET HE3 365 10.009 5.423 11.705 -0.1089 0.8548 -0.1841 + 22MET C 366 9.932 4.970 11.773 0.7468 0.1595 0.4751 + 22MET O 367 9.853 4.935 11.860 -0.0799 0.0515 -0.3208 + 23VAL N 368 10.004 4.872 11.715 -0.1014 -0.2141 0.0695 + 23VAL HN 369 10.065 4.887 11.637 1.7579 -0.1159 1.5026 + 23VAL CA 370 9.993 4.737 11.759 0.1637 -0.2618 -0.0007 + 23VAL HA 371 9.889 4.711 11.757 0.2629 -0.6340 -0.5631 + 23VAL CB 372 10.062 4.638 11.669 -0.1681 -0.0322 -0.5094 + 23VAL HB 373 10.027 4.672 11.569 -0.9560 -1.3761 -0.6802 + 23VAL CG1 374 10.215 4.650 11.657 -0.0875 -0.4131 0.0900 + 23VAL HG11 375 10.257 4.615 11.754 0.0029 -3.2669 -0.9728 + 23VAL HG12 376 10.255 4.753 11.645 2.2445 -1.0416 2.2304 + 23VAL HG13 377 10.252 4.598 11.567 0.1584 -0.1931 0.0699 + 23VAL CG2 378 10.014 4.494 11.691 -0.1707 0.0264 -0.1177 + 23VAL HG21 379 9.903 4.484 11.683 -0.2839 0.0093 1.3585 + 23VAL HG22 380 10.054 4.454 11.786 0.8908 -0.4017 -0.7448 + 23VAL HG23 381 10.061 4.426 11.617 2.1349 1.0564 0.4116 + 23VAL C 382 10.033 4.712 11.900 0.5389 -0.1672 -0.0962 + 23VAL O 383 10.132 4.767 11.947 0.3121 0.0417 0.1363 + 24ASN N 384 9.963 4.624 11.974 0.2188 0.5542 0.4583 + 24ASN HN 385 9.879 4.582 11.942 0.7414 -0.8713 0.9585 + 24ASN CA 386 10.019 4.581 12.098 0.2925 -0.0157 0.2242 + 24ASN HA 387 10.126 4.597 12.103 0.2569 0.6416 -1.3690 + 24ASN CB 388 9.945 4.653 12.212 0.0823 0.4319 -0.2078 + 24ASN HB1 389 9.936 4.605 12.312 2.2715 0.7177 0.1281 + 24ASN HB2 390 9.845 4.685 12.175 0.6606 2.7162 0.1905 + 24ASN CG 391 10.029 4.778 12.229 -0.1350 0.4277 0.8876 + 24ASN OD1 392 10.127 4.776 12.303 0.6480 0.4237 -0.1349 + 24ASN ND2 393 9.988 4.896 12.175 -0.3807 -0.4221 -0.7686 + 24ASN HD21 394 10.054 4.971 12.168 -0.7733 -0.2582 -2.9751 + 24ASN HD22 395 9.903 4.893 12.123 -2.0049 -3.3421 2.0416 + 24ASN C 396 10.002 4.435 12.123 -0.5116 0.1175 0.4688 + 24ASN O 397 9.921 4.373 12.055 0.2591 0.0946 -0.4389 + 25LEU N 398 10.076 4.379 12.220 0.6331 0.1782 -0.3641 + 25LEU HN 399 10.149 4.425 12.270 -1.0646 0.2224 2.0910 + 25LEU CA 400 10.072 4.237 12.240 -0.0613 0.2261 -0.1804 + 25LEU HA 401 10.078 4.172 12.154 3.2390 -1.0396 1.0064 + 25LEU CB 402 10.196 4.186 12.315 -0.2807 0.2348 0.1896 + 25LEU HB1 403 10.255 4.120 12.248 -0.3338 -1.1546 1.4969 + 25LEU HB2 404 10.181 4.131 12.410 -0.1553 0.3993 0.3048 + 25LEU CG 405 10.295 4.297 12.355 0.1025 -0.0490 0.0244 + 25LEU HG 406 10.234 4.377 12.401 -0.6845 0.2661 -1.5756 + 25LEU CD1 407 10.387 4.241 12.466 0.1596 0.3303 0.1655 + 25LEU HD11 408 10.444 4.153 12.430 -0.3276 -0.1703 0.6235 + 25LEU HD12 409 10.464 4.317 12.493 0.8627 -0.5370 0.5932 + 25LEU HD13 410 10.341 4.224 12.565 -1.3219 0.0997 -0.5644 + 25LEU CD2 411 10.376 4.347 12.235 -0.3601 -0.2161 -0.3537 + 25LEU HD21 412 10.431 4.440 12.260 1.9392 -1.1310 -1.9065 + 25LEU HD22 413 10.313 4.373 12.148 -3.0644 -3.1305 0.7416 + 25LEU HD23 414 10.456 4.275 12.205 0.0230 0.2100 -0.3848 + 25LEU C 415 9.948 4.200 12.315 0.1009 -0.1388 -0.0830 + 25LEU O 416 9.885 4.101 12.279 -0.0547 -0.1892 0.3470 + 26LEU N 417 9.900 4.286 12.407 -0.0883 -0.1115 -0.2046 + 26LEU HN 418 9.961 4.350 12.453 0.2994 0.6671 -1.7691 + 26LEU CA 419 9.773 4.259 12.467 0.0407 -0.1695 0.0443 + 26LEU HA 420 9.756 4.152 12.467 -1.2298 0.0221 1.5146 + 26LEU CB 421 9.774 4.315 12.610 -0.3312 0.4537 -0.1933 + 26LEU HB1 422 9.878 4.327 12.648 -0.7163 0.8320 0.7571 + 26LEU HB2 423 9.726 4.415 12.619 -0.3504 0.6815 -2.6794 + 26LEU CG 424 9.710 4.215 12.708 -0.1121 0.3376 -0.1788 + 26LEU HG 425 9.774 4.124 12.702 0.0995 0.5619 -1.4575 + 26LEU CD1 426 9.714 4.259 12.855 0.2290 -0.5856 0.0839 + 26LEU HD11 427 9.820 4.285 12.880 0.1865 -0.4772 0.1387 + 26LEU HD12 428 9.680 4.177 12.922 -0.0220 0.2868 1.0188 + 26LEU HD13 429 9.649 4.347 12.873 0.8083 -0.1117 -0.0864 + 26LEU CD2 430 9.568 4.171 12.671 -0.0215 0.0150 -0.1782 + 26LEU HD21 431 9.496 4.257 12.673 0.1933 0.2474 -1.8390 + 26LEU HD22 432 9.532 4.091 12.738 -2.5609 1.9218 0.7930 + 26LEU HD23 433 9.564 4.121 12.572 0.4520 -0.1364 -0.1256 + 26LEU C 434 9.658 4.308 12.385 -0.1049 -0.3366 0.1451 + 26LEU O 435 9.553 4.345 12.438 0.0417 0.4013 -0.0790 + 27GLN N 436 9.675 4.312 12.252 -0.2228 -0.7722 0.1141 + 27GLN HN 437 9.766 4.325 12.215 -0.8243 -0.9006 -1.4365 + 27GLN CA 438 9.565 4.316 12.160 0.1860 -0.3189 -0.3334 + 27GLN HA 439 9.471 4.314 12.212 -0.3882 1.4594 -1.3105 + 27GLN CB 440 9.582 4.454 12.094 0.0552 -0.1590 -0.0500 + 27GLN HB1 441 9.531 4.448 11.995 -1.5969 -0.5291 0.8125 + 27GLN HB2 442 9.687 4.471 12.063 -0.5808 1.8254 -1.1236 + 27GLN CG 443 9.524 4.562 12.185 -0.1575 -0.3487 0.0308 + 27GLN HG1 444 9.589 4.559 12.274 -2.0759 1.5348 1.4928 + 27GLN HG2 445 9.535 4.662 12.138 -1.2722 -0.5094 -0.5799 + 27GLN CD 446 9.378 4.554 12.226 -0.2350 0.2504 -0.1151 + 27GLN OE1 447 9.277 4.586 12.162 -0.5639 -0.5066 0.0276 + 27GLN NE2 448 9.359 4.521 12.357 0.1052 0.2933 -0.0576 + 27GLN HE21 449 9.439 4.483 12.403 -0.8023 0.6190 1.7825 + 27GLN HE22 450 9.263 4.528 12.385 -0.3061 -0.4318 -1.2825 + 27GLN C 451 9.554 4.200 12.067 0.1739 -0.4353 -0.1989 + 27GLN O 452 9.463 4.193 11.983 -0.0458 0.1254 -0.0075 + 28SER N 453 9.647 4.104 12.079 0.4001 -0.1641 0.2019 + 28SER HN 454 9.712 4.105 12.155 1.2148 1.1871 -0.5010 + 28SER CA 455 9.632 3.982 12.006 0.1077 -0.0289 0.0354 + 28SER HA 456 9.594 4.001 11.907 -0.3002 0.3724 0.2721 + 28SER CB 457 9.770 3.918 11.982 0.1146 -0.0708 0.1647 + 28SER HB1 458 9.820 3.992 11.916 -1.4907 -0.1381 -1.1446 + 28SER HB2 459 9.821 3.909 12.080 2.4851 0.4309 -1.0350 + 28SER OG 460 9.763 3.788 11.925 -0.6832 0.0256 0.0340 + 28SER HG1 461 9.694 3.784 11.859 0.3554 -0.9702 -1.0114 + 28SER C 462 9.536 3.896 12.081 -0.1988 0.1753 -0.1244 + 28SER O 463 9.507 3.902 12.200 -0.8523 0.2545 -0.2879 + 29SER N 464 9.470 3.808 12.002 0.3203 -0.4107 0.0958 + 29SER HN 465 9.485 3.792 11.905 -1.7125 0.0948 -0.3004 + 29SER CA 466 9.388 3.708 12.063 0.1675 -0.5928 -0.3982 + 29SER HA 467 9.315 3.754 12.128 2.6424 0.4530 1.6473 + 29SER CB 468 9.315 3.630 11.952 -0.3195 -0.2619 -0.3126 + 29SER HB1 469 9.279 3.704 11.877 0.4313 -0.0029 -0.4225 + 29SER HB2 470 9.384 3.552 11.915 1.5871 1.3360 -0.1739 + 29SER OG 471 9.201 3.570 12.012 -0.0654 0.1626 0.6088 + 29SER HG1 472 9.143 3.646 12.015 -2.4911 -1.7359 1.2103 + 29SER C 473 9.469 3.612 12.143 0.0186 -0.4626 -0.0942 + 29SER O 474 9.421 3.545 12.234 0.5535 -0.5750 0.1126 + 30ALA N 475 9.598 3.595 12.107 0.2052 0.3920 0.1806 + 30ALA HN 476 9.639 3.629 12.022 -0.9587 0.5328 -0.3379 + 30ALA CA 477 9.687 3.519 12.189 0.1609 0.0579 -0.0763 + 30ALA HA 478 9.652 3.418 12.178 -0.5163 0.1848 0.8729 + 30ALA CB 479 9.826 3.531 12.124 0.3615 0.1865 0.3778 + 30ALA HB1 480 9.832 3.491 12.020 -2.1128 0.8727 -0.0541 + 30ALA HB2 481 9.861 3.636 12.130 -0.0369 0.2554 1.5445 + 30ALA HB3 482 9.903 3.474 12.180 1.7821 1.7466 -0.0185 + 30ALA C 483 9.698 3.550 12.334 0.2138 0.3169 -0.1286 + 30ALA O 484 9.692 3.463 12.421 -0.4032 0.4258 -0.0644 + 31TRP N 485 9.716 3.678 12.372 0.1830 0.2355 0.1505 + 31TRP HN 486 9.715 3.741 12.295 -1.7017 -0.6526 -0.5546 + 31TRP CA 487 9.724 3.721 12.508 0.2698 0.1759 0.1696 + 31TRP HA 488 9.807 3.669 12.555 0.5323 0.4261 -0.0208 + 31TRP CB 489 9.755 3.871 12.525 0.1688 0.1867 0.2375 + 31TRP HB1 490 9.763 3.911 12.421 0.7210 0.0469 0.2325 + 31TRP HB2 491 9.678 3.927 12.582 0.8468 1.0707 0.2838 + 31TRP CG 492 9.876 3.897 12.607 0.4725 -0.0127 -0.1422 + 31TRP CD1 493 9.998 3.921 12.549 0.0985 0.6323 -0.6458 + 31TRP HD1 494 10.002 3.943 12.444 1.0562 -4.4285 -1.6770 + 31TRP NE1 495 10.099 3.929 12.642 -0.1786 -0.1777 -0.2646 + 31TRP HE1 496 10.191 3.955 12.625 -1.0264 1.7579 -1.9037 + 31TRP CE2 497 10.042 3.905 12.764 -0.3143 0.3465 -0.2326 + 31TRP CD2 498 9.906 3.889 12.747 -0.2730 -0.2869 -0.0004 + 31TRP CE3 499 9.823 3.869 12.853 0.1801 -0.2402 0.3676 + 31TRP HE3 500 9.715 3.865 12.843 0.2110 -0.6907 0.2607 + 31TRP CZ3 501 9.878 3.886 12.978 0.1164 0.3418 0.3188 + 31TRP HZ3 502 9.812 3.879 13.063 1.3056 0.7160 1.2727 + 31TRP CZ2 503 10.096 3.925 12.887 -0.0251 0.1141 -0.3144 + 31TRP HZ2 504 10.204 3.932 12.896 0.1393 -1.6948 -0.7718 + 31TRP CH2 505 10.011 3.915 12.995 0.3180 -0.3103 -0.1026 + 31TRP HH2 506 10.051 3.927 13.095 -2.3325 -0.9524 1.0524 + 31TRP C 507 9.600 3.689 12.585 0.1884 -0.7152 -0.3407 + 31TRP O 508 9.596 3.643 12.698 0.1418 -0.1597 -0.1077 + 32GLU N 509 9.490 3.721 12.515 -0.0783 -0.5660 0.1548 + 32GLU HN 510 9.488 3.755 12.421 2.3198 -2.0952 -0.4522 + 32GLU CA 511 9.359 3.693 12.566 -0.1610 -0.1332 0.1792 + 32GLU HA 512 9.343 3.739 12.663 0.8171 1.4703 -0.4205 + 32GLU CB 513 9.254 3.752 12.472 0.3450 -0.0050 -0.2957 + 32GLU HB1 514 9.245 3.697 12.376 -0.6854 0.6842 -0.5967 + 32GLU HB2 515 9.294 3.852 12.444 0.8598 0.1058 0.8327 + 32GLU CG 516 9.128 3.796 12.548 0.1583 -0.7900 -0.1393 + 32GLU HG1 517 9.146 3.823 12.654 1.3746 0.2068 -0.5928 + 32GLU HG2 518 9.086 3.889 12.504 1.5142 -0.3880 -0.6052 + 32GLU CD 519 9.019 3.691 12.551 -0.1803 -0.4482 -0.2585 + 32GLU OE1 520 9.038 3.587 12.483 -0.2692 -0.4036 -0.3593 + 32GLU OE2 521 8.917 3.712 12.622 -0.2318 0.0676 -0.5048 + 32GLU C 522 9.337 3.547 12.591 0.0522 -0.1880 0.0698 + 32GLU O 523 9.287 3.501 12.693 0.4006 0.2691 0.4467 + 33LYS N 524 9.381 3.456 12.502 0.3644 0.3389 -0.3144 + 33LYS HN 525 9.434 3.487 12.424 -0.8613 -0.4169 -1.4387 + 33LYS CA 526 9.375 3.319 12.541 -0.2092 0.3335 -0.4190 + 33LYS HA 527 9.273 3.294 12.566 -0.6764 2.1714 -0.4612 + 33LYS CB 528 9.414 3.226 12.424 -0.1595 -0.3801 0.1608 + 33LYS HB1 529 9.430 3.119 12.450 2.1833 -0.0933 -0.0484 + 33LYS HB2 530 9.511 3.266 12.387 0.0055 0.6686 1.7474 + 33LYS CG 531 9.314 3.230 12.308 0.1512 0.0373 -0.1053 + 33LYS HG1 532 9.357 3.173 12.224 1.9279 0.5804 0.4266 + 33LYS HG2 533 9.313 3.336 12.273 -0.7053 0.2072 0.4428 + 33LYS CD 534 9.172 3.183 12.336 0.1895 0.0526 0.1382 + 33LYS HD1 535 9.175 3.096 12.405 -0.9161 0.2633 0.4598 + 33LYS HD2 536 9.126 3.158 12.238 -0.5085 0.1411 0.4373 + 33LYS CE 537 9.078 3.288 12.396 0.3163 0.4794 -0.4274 + 33LYS HE1 538 9.128 3.347 12.476 0.1607 0.4914 -0.3392 + 33LYS HE2 539 9.050 3.367 12.323 1.9716 1.2948 -0.1885 + 33LYS NZ 540 8.946 3.239 12.440 0.5174 0.7686 0.5087 + 33LYS HZ1 541 8.905 3.322 12.487 0.9263 0.7154 0.9487 + 33LYS HZ2 542 8.962 3.170 12.516 0.8372 -1.5271 -1.6124 + 33LYS HZ3 543 8.884 3.207 12.363 -0.0316 -1.1303 1.7412 + 33LYS C 544 9.461 3.274 12.654 -0.5936 0.4267 -0.0883 + 33LYS O 545 9.424 3.182 12.727 1.0333 -0.2609 -0.1129 + 34VAL N 546 9.580 3.334 12.674 -0.1572 -0.4220 -0.1156 + 34VAL HN 547 9.609 3.388 12.596 0.0664 -1.2589 -0.6206 + 34VAL CA 548 9.664 3.321 12.789 -0.1883 0.0288 -0.0484 + 34VAL HA 549 9.702 3.222 12.807 -2.7102 -0.7239 1.2602 + 34VAL CB 550 9.787 3.406 12.778 0.0245 -0.2853 -0.1066 + 34VAL HB 551 9.772 3.506 12.732 -0.5551 0.0280 0.7472 + 34VAL CG1 552 9.883 3.343 12.677 0.6306 0.2123 0.1506 + 34VAL HG11 553 9.985 3.386 12.663 1.4858 -1.4469 1.3442 + 34VAL HG12 554 9.837 3.359 12.577 0.2302 2.8638 0.7587 + 34VAL HG13 555 9.893 3.233 12.689 -2.1077 -0.2734 -1.9210 + 34VAL CG2 556 9.864 3.430 12.909 0.3024 0.0334 -0.3333 + 34VAL HG21 557 9.803 3.475 12.990 -1.2451 0.6181 -1.8119 + 34VAL HG22 558 9.955 3.491 12.891 0.5910 -0.0151 0.9255 + 34VAL HG23 559 9.901 3.335 12.954 -2.1224 -1.4367 -1.4188 + 34VAL C 560 9.587 3.366 12.909 0.1070 0.1170 0.1091 + 34VAL O 561 9.584 3.297 13.011 -0.2127 -0.0340 -0.0034 + 35LYS N 562 9.517 3.481 12.907 -0.6392 -0.3351 0.1601 + 35LYS HN 563 9.510 3.523 12.817 1.0897 -0.4723 -0.0410 + 35LYS CA 564 9.465 3.545 13.024 -0.0955 -0.4223 0.4472 + 35LYS HA 565 9.487 3.485 13.111 1.4482 0.0166 0.3716 + 35LYS CB 566 9.531 3.684 13.028 -0.1909 -0.3778 0.3080 + 35LYS HB1 567 9.490 3.728 12.935 -2.0676 1.3037 1.9370 + 35LYS HB2 568 9.642 3.680 13.016 0.1029 -0.2110 2.7131 + 35LYS CG 569 9.486 3.785 13.133 -0.5902 0.1169 -0.3438 + 35LYS HG1 570 9.375 3.790 13.123 -0.8588 -2.0109 1.3446 + 35LYS HG2 571 9.529 3.886 13.113 2.1440 -0.6755 1.5560 + 35LYS CD 572 9.524 3.742 13.275 -0.8849 0.1159 -0.2687 + 35LYS HD1 573 9.630 3.734 13.308 -0.5897 1.6349 -0.8306 + 35LYS HD2 574 9.474 3.646 13.302 -1.7916 0.3516 -1.0912 + 35LYS CE 575 9.454 3.844 13.365 -0.0351 0.4135 0.0602 + 35LYS HE1 576 9.364 3.886 13.315 -0.5150 0.4394 0.9605 + 35LYS HE2 577 9.422 3.807 13.465 1.2957 3.1222 1.4761 + 35LYS NZ 578 9.542 3.958 13.398 -0.1040 0.4148 0.2456 + 35LYS HZ1 579 9.488 4.037 13.439 2.7452 1.0971 2.6988 + 35LYS HZ2 580 9.596 3.990 13.316 3.0334 -0.4485 1.9704 + 35LYS HZ3 581 9.611 3.916 13.464 -0.0114 0.1596 -0.0047 + 35LYS C 582 9.317 3.551 13.008 0.0081 0.1655 -0.3739 + 35LYS O 583 9.268 3.635 12.933 0.0685 0.0424 -0.5468 + 36SER N 584 9.250 3.456 13.077 0.7608 -0.1709 -0.1042 + 36SER HN 585 9.291 3.397 13.145 -2.8291 -2.6441 -0.0985 + 36SER CA 586 9.121 3.409 13.038 0.3580 0.4292 0.5099 + 36SER HA 587 9.079 3.457 12.951 -0.7956 -2.5690 -0.6079 + 36SER CB 588 9.142 3.258 13.017 -0.0568 0.5061 -0.4470 + 36SER HB1 589 9.227 3.239 12.948 0.0550 2.1802 -0.7568 + 36SER HB2 590 9.161 3.196 13.107 0.0699 0.9916 -0.1340 + 36SER OG 591 9.029 3.198 12.955 -0.3094 0.2859 0.2263 + 36SER HG1 592 9.003 3.262 12.888 0.0470 -0.7233 -0.8698 + 36SER C 593 9.020 3.427 13.147 -0.1521 0.2880 0.0620 + 36SER O 594 8.906 3.384 13.135 -0.2029 0.4169 -0.0220 + 37ASP N 595 9.043 3.510 13.250 -0.1432 0.5664 -0.1671 + 37ASP HN 596 9.127 3.563 13.255 -0.4776 1.1364 -0.4852 + 37ASP CA 597 8.952 3.555 13.351 -0.0203 0.0145 0.1953 + 37ASP HA 598 8.874 3.481 13.365 0.8553 -1.0810 -0.6901 + 37ASP CB 599 9.024 3.595 13.480 0.4412 -0.3249 0.0448 + 37ASP HB1 600 8.963 3.673 13.530 0.2522 -0.6924 0.3912 + 37ASP HB2 601 9.016 3.496 13.531 5.1643 -0.0121 1.5128 + 37ASP CG 602 9.166 3.644 13.456 0.2061 0.5563 0.4276 + 37ASP OD1 603 9.184 3.696 13.342 -0.0123 0.0736 0.1681 + 37ASP OD2 604 9.249 3.642 13.551 0.2063 0.2879 0.4201 + 37ASP C 605 8.868 3.667 13.298 -0.3223 -0.5433 -0.5013 + 37ASP O 606 8.756 3.690 13.344 0.2476 0.2738 0.4893 + 38TRP N 607 8.917 3.741 13.197 0.7288 0.0177 0.4193 + 38TRP HN 608 9.014 3.732 13.177 0.5039 -0.0636 -0.6439 + 38TRP CA 609 8.842 3.844 13.132 0.4984 -0.3202 0.1466 + 38TRP HA 610 8.749 3.854 13.186 1.1232 1.4745 0.9146 + 38TRP CB 611 8.919 3.977 13.124 0.2403 -0.1827 0.0050 + 38TRP HB1 612 8.856 4.042 13.058 0.4693 1.0216 0.9806 + 38TRP HB2 613 8.922 4.034 13.219 0.6237 -0.2066 0.0063 + 38TRP CG 614 9.058 3.973 13.071 0.3830 -0.7501 0.4501 + 38TRP CD1 615 9.110 3.888 12.977 0.2781 -0.7285 0.3659 + 38TRP HD1 616 9.069 3.790 12.958 -0.7372 0.1008 -1.7529 + 38TRP NE1 617 9.239 3.922 12.945 0.1608 -0.0906 0.5333 + 38TRP HE1 618 9.289 3.843 12.917 1.6272 0.6759 1.0113 + 38TRP CE2 619 9.270 4.034 13.018 0.3273 -0.2631 0.7259 + 38TRP CD2 620 9.162 4.067 13.099 0.0546 -0.3697 0.4083 + 38TRP CE3 621 9.164 4.183 13.170 -0.1508 -0.4098 0.4830 + 38TRP HE3 622 9.079 4.217 13.226 0.1021 0.7192 0.1710 + 38TRP CZ3 623 9.274 4.265 13.161 -0.3167 -0.1199 1.0813 + 38TRP HZ3 624 9.277 4.361 13.211 -0.6734 -0.4560 1.7457 + 38TRP CZ2 625 9.381 4.111 13.014 -0.1627 0.4157 0.1897 + 38TRP HZ2 626 9.466 4.088 12.951 -1.6767 0.8994 -2.0632 + 38TRP CH2 627 9.381 4.230 13.082 -0.6319 0.2412 0.4926 + 38TRP HH2 628 9.471 4.290 13.087 0.4241 -1.3379 0.5810 + 38TRP C 629 8.794 3.783 13.005 -0.2060 -0.0983 0.3000 + 38TRP O 630 8.822 3.668 12.971 0.2852 0.1645 -0.1821 + 39ASN N 631 8.710 3.855 12.929 0.3596 0.0634 -0.1752 + 39ASN HN 632 8.661 3.939 12.950 -1.2701 -1.1432 0.8028 + 39ASN CA 633 8.666 3.791 12.809 0.2691 0.1493 -0.1848 + 39ASN HA 634 8.740 3.727 12.764 -2.1426 -2.0606 -1.0591 + 39ASN CB 635 8.547 3.697 12.834 -0.2666 0.8547 -0.0911 + 39ASN HB1 636 8.451 3.744 12.862 0.3944 0.8783 2.1404 + 39ASN HB2 637 8.584 3.636 12.920 1.9457 4.2835 1.3856 + 39ASN CG 638 8.526 3.589 12.728 0.5515 0.0770 0.5424 + 39ASN OD1 639 8.569 3.603 12.613 -0.1728 0.2018 0.2856 + 39ASN ND2 640 8.475 3.470 12.767 1.1479 -0.3572 0.0176 + 39ASN HD21 641 8.450 3.451 12.862 1.2268 -1.3134 -0.1484 + 39ASN HD22 642 8.443 3.405 12.698 1.4831 -1.4020 0.8407 + 39ASN C 643 8.644 3.900 12.710 -0.8575 0.0693 -0.0279 + 39ASN O 644 8.602 4.013 12.735 -0.1275 0.2968 0.2061 + 40HIS N 645 8.685 3.880 12.584 -0.5980 -0.2322 0.1035 + 40HIS HN 646 8.723 3.791 12.561 -1.7836 -0.8941 0.7121 + 40HIS CA 647 8.684 3.976 12.477 0.2160 -0.1892 0.1319 + 40HIS HA 648 8.704 4.073 12.519 1.6506 -0.0911 -0.7651 + 40HIS CB 649 8.776 3.944 12.358 0.2622 -0.0659 0.1344 + 40HIS HB1 650 8.775 4.026 12.283 -0.5169 -0.0190 0.1923 + 40HIS HB2 651 8.878 3.938 12.401 0.4985 -0.5341 -0.5033 + 40HIS ND1 652 8.661 3.771 12.211 0.1609 0.1673 -0.1240 + 40HIS CG 653 8.769 3.812 12.287 0.0126 -0.1085 0.2346 + 40HIS CE1 654 8.702 3.663 12.148 0.0663 0.2046 -0.2629 + 40HIS HE1 655 8.646 3.581 12.103 0.4417 -0.6121 0.7485 + 40HIS NE2 656 8.831 3.629 12.178 -0.1725 -0.4133 0.0698 + 40HIS HE2 657 8.888 3.555 12.142 0.0974 -0.5652 0.8263 + 40HIS CD2 658 8.872 3.725 12.268 -0.1938 -0.2978 -0.0454 + 40HIS HD2 659 8.973 3.738 12.307 -0.4307 -1.2978 0.8779 + 40HIS C 660 8.547 3.994 12.422 -0.3374 -0.3612 1.4525 + 40HIS O 661 8.471 3.899 12.401 0.2184 -0.5427 0.2848 + 41GLU N 662 8.505 4.120 12.405 0.2954 -0.3098 0.2991 + 41GLU HN 663 8.551 4.187 12.463 0.5546 -0.0856 -0.1693 + 41GLU CA 664 8.423 4.176 12.302 0.1851 0.0496 0.5687 + 41GLU HA 665 8.357 4.097 12.270 -0.0914 0.1491 0.9007 + 41GLU CB 666 8.355 4.301 12.361 0.3117 0.3449 0.0790 + 41GLU HB1 667 8.305 4.368 12.288 0.8830 -1.3420 -1.9112 + 41GLU HB2 668 8.420 4.363 12.426 -1.3481 1.9495 0.2031 + 41GLU CG 669 8.250 4.243 12.455 0.4563 -0.1784 -0.0826 + 41GLU HG1 670 8.288 4.190 12.545 -1.3236 -2.0115 -0.3812 + 41GLU HG2 671 8.203 4.330 12.506 -0.4048 -0.3184 -0.6318 + 41GLU CD 672 8.152 4.148 12.387 0.6738 -0.5124 0.0742 + 41GLU OE1 673 8.081 4.192 12.292 0.6572 0.1861 0.3920 + 41GLU OE2 674 8.145 4.027 12.420 0.2081 -0.5429 -0.1395 + 41GLU C 675 8.517 4.214 12.192 -0.5702 0.2698 -0.0096 + 41GLU O 676 8.639 4.217 12.207 -0.5884 -0.1740 0.2131 + 42ARG N 677 8.468 4.244 12.070 0.0194 0.0438 -0.3004 + 42ARG HN 678 8.373 4.219 12.055 -0.3000 1.7708 -1.2156 + 42ARG CA 679 8.554 4.282 11.962 -0.0846 0.4541 -0.2389 + 42ARG HA 680 8.647 4.319 12.002 1.2066 0.1244 -2.9401 + 42ARG CB 681 8.600 4.164 11.875 -0.2454 0.2690 -0.0792 + 42ARG HB1 682 8.626 4.095 11.958 0.4266 -0.4305 -0.8727 + 42ARG HB2 683 8.701 4.180 11.831 -0.7393 2.4932 -0.4216 + 42ARG CG 684 8.492 4.100 11.788 0.1983 0.0914 -0.4873 + 42ARG HG1 685 8.391 4.113 11.831 -0.2254 -0.4323 -1.3127 + 42ARG HG2 686 8.500 4.149 11.688 0.1170 1.0372 -0.0282 + 42ARG CD 687 8.517 3.950 11.769 -0.0683 -0.0182 -0.0053 + 42ARG HD1 688 8.618 3.935 11.724 0.3746 0.8140 0.7297 + 42ARG HD2 689 8.509 3.894 11.864 -0.3506 2.4456 1.4406 + 42ARG NE 690 8.407 3.901 11.682 -0.2199 0.1037 0.1234 + 42ARG HE 691 8.354 3.973 11.638 0.9381 0.9578 0.1323 + 42ARG CZ 692 8.348 3.779 11.704 -0.0785 0.1123 0.5624 + 42ARG NH1 693 8.409 3.677 11.770 0.4943 0.0226 -0.1202 + 42ARG HH11 694 8.507 3.692 11.785 0.1843 0.4431 1.4469 + 42ARG HH12 695 8.363 3.589 11.784 -0.1268 0.5079 0.8569 + 42ARG NH2 696 8.216 3.763 11.675 0.0366 -0.2424 0.2420 + 42ARG HH21 697 8.173 3.676 11.700 -2.1539 0.3438 -1.4086 + 42ARG HH22 698 8.168 3.840 11.633 -1.4491 -0.3946 1.6410 + 42ARG C 699 8.499 4.385 11.869 -0.4626 0.4492 -0.0152 + 42ARG O 700 8.379 4.391 11.843 -0.4871 0.1130 -0.0021 + 43LEU N 701 8.585 4.474 11.815 -0.0136 -0.1209 -0.2429 + 43LEU HN 702 8.680 4.455 11.839 0.0055 -3.3117 -2.6727 + 43LEU CA 703 8.552 4.563 11.709 -0.2182 0.2573 0.1472 + 43LEU HA 704 8.453 4.539 11.675 -0.4152 -1.0205 1.6087 + 43LEU CB 705 8.553 4.707 11.764 0.5726 0.3244 -0.0304 + 43LEU HB1 706 8.647 4.714 11.822 0.3337 -1.2540 0.5630 + 43LEU HB2 707 8.556 4.777 11.677 -0.6653 -1.6548 -1.6705 + 43LEU CG 708 8.426 4.740 11.843 0.2149 0.1254 -0.5167 + 43LEU HG 709 8.414 4.668 11.926 -0.4398 1.4647 0.5641 + 43LEU CD1 710 8.437 4.881 11.905 -0.2042 -0.4029 0.7695 + 43LEU HD11 711 8.427 4.959 11.827 -1.2469 -1.0967 0.2161 + 43LEU HD12 712 8.355 4.885 11.979 -2.1856 -0.5845 -1.3966 + 43LEU HD13 713 8.536 4.894 11.954 -0.3750 1.8915 0.5003 + 43LEU CD2 714 8.297 4.738 11.759 -0.1234 0.4829 -0.0085 + 43LEU HD21 715 8.217 4.794 11.811 1.4028 1.8595 0.8582 + 43LEU HD22 716 8.263 4.634 11.739 -1.5667 1.2962 -1.7910 + 43LEU HD23 717 8.303 4.790 11.660 0.2311 2.2333 0.9286 + 43LEU C 718 8.643 4.552 11.591 0.0245 0.0849 0.3582 + 43LEU O 719 8.766 4.555 11.602 0.1056 -0.3458 -0.4138 + 44GLY N 720 8.577 4.540 11.474 0.2636 0.1340 0.2128 + 44GLY HN 721 8.481 4.514 11.470 -0.4882 2.8690 0.0247 + 44GLY CA 722 8.628 4.596 11.353 0.0179 0.3652 0.2201 + 44GLY HA1 723 8.651 4.524 11.275 1.9800 -0.6010 1.7003 + 44GLY HA2 724 8.710 4.667 11.356 0.5435 -0.2205 -0.0044 + 44GLY C 725 8.513 4.673 11.299 -0.0740 0.2090 0.1971 + 44GLY O 726 8.401 4.625 11.283 0.4408 -0.8398 -0.2910 + 45VAL N 727 8.526 4.802 11.263 0.1559 0.1089 -0.0815 + 45VAL HN 728 8.613 4.844 11.287 0.3369 0.5826 -1.5627 + 45VAL CA 729 8.424 4.895 11.225 0.1891 0.2509 0.1850 + 45VAL HA 730 8.329 4.844 11.229 0.8271 -0.8084 1.4788 + 45VAL CB 731 8.422 5.010 11.321 -0.0397 -0.0571 0.5532 + 45VAL HB 732 8.330 5.064 11.291 0.6452 0.5780 -0.3891 + 45VAL CG1 733 8.402 4.961 11.465 -0.3807 -0.1202 0.4890 + 45VAL HG11 734 8.384 5.051 11.527 0.9382 -0.5816 1.5751 + 45VAL HG12 735 8.482 4.899 11.512 0.6236 0.8941 0.1030 + 45VAL HG13 736 8.311 4.898 11.457 0.3522 -0.9898 -0.8853 + 45VAL CG2 737 8.534 5.113 11.301 -0.2334 0.0513 0.0403 + 45VAL HG21 738 8.544 5.168 11.205 -1.4993 1.2445 0.5875 + 45VAL HG22 739 8.632 5.071 11.332 -0.4047 0.1967 0.7752 + 45VAL HG23 740 8.528 5.188 11.383 1.0400 -0.6400 0.7736 + 45VAL C 741 8.433 4.948 11.086 0.6110 0.3406 0.2434 + 45VAL O 742 8.355 5.035 11.049 0.0537 -0.4460 -0.4092 + 46TYR N 743 8.524 4.888 11.008 0.6331 0.5040 0.1402 + 46TYR HN 744 8.586 4.822 11.049 -0.2916 -0.5192 -0.1237 + 46TYR CA 745 8.545 4.902 10.867 0.3074 -0.0873 0.0369 + 46TYR HA 746 8.604 4.817 10.835 0.8219 -0.2322 1.4023 + 46TYR CB 747 8.622 5.025 10.817 -0.2201 -0.0059 -0.5884 + 46TYR HB1 748 8.718 5.016 10.872 0.7043 0.2489 -2.1453 + 46TYR HB2 749 8.656 5.027 10.712 -0.7409 -1.0700 -0.7822 + 46TYR CG 750 8.569 5.162 10.846 0.1487 -0.0332 0.2272 + 46TYR CD1 751 8.439 5.198 10.821 0.1390 -0.3597 -0.2440 + 46TYR HD1 752 8.359 5.128 10.803 0.0004 0.3203 -2.2241 + 46TYR CE1 753 8.411 5.333 10.822 0.4267 -0.3012 0.5744 + 46TYR HE1 754 8.309 5.364 10.805 0.5964 -0.3885 -0.6267 + 46TYR CZ 755 8.509 5.427 10.843 0.3628 -0.1330 0.1190 + 46TYR OH 756 8.471 5.561 10.822 0.0339 -0.1526 0.5889 + 46TYR HH 757 8.552 5.612 10.831 0.0402 -0.0528 -0.1453 + 46TYR CD2 758 8.667 5.256 10.865 -0.1915 0.1706 0.9569 + 46TYR HD2 759 8.767 5.220 10.883 0.0687 -0.1151 -1.0252 + 46TYR CE2 760 8.640 5.391 10.863 0.6234 0.3070 -0.8206 + 46TYR HE2 761 8.720 5.464 10.867 1.0021 -0.2515 1.3523 + 46TYR C 762 8.427 4.891 10.775 -0.1897 0.0308 0.6625 + 46TYR O 763 8.315 4.868 10.820 -0.1980 -0.5606 0.3369 + 47GLU N 764 8.433 4.910 10.642 -0.2884 -0.7565 0.5472 + 47GLU HN 765 8.519 4.930 10.596 -1.9737 1.5210 -1.6180 + 47GLU CA 766 8.321 4.925 10.555 -0.2226 0.5390 0.6870 + 47GLU HA 767 8.236 4.962 10.612 -0.7729 -0.4168 0.4921 + 47GLU CB 768 8.341 5.018 10.434 0.2616 0.1627 0.4859 + 47GLU HB1 769 8.244 5.018 10.380 0.6348 0.6106 -0.1799 + 47GLU HB2 770 8.426 4.988 10.370 -0.5704 0.4341 -0.7289 + 47GLU CG 771 8.381 5.157 10.484 -0.4445 0.5034 0.0937 + 47GLU HG1 772 8.298 5.195 10.548 -1.6780 1.5727 -2.1417 + 47GLU HG2 773 8.474 5.154 10.546 0.1354 1.1548 -0.7439 + 47GLU CD 774 8.409 5.258 10.374 0.0085 0.2022 -0.0699 + 47GLU OE1 775 8.528 5.277 10.337 0.0668 -0.8951 -0.4259 + 47GLU OE2 776 8.311 5.314 10.318 0.0379 0.2023 -0.1064 + 47GLU C 777 8.271 4.790 10.515 0.1924 0.4403 0.4921 + 47GLU O 778 8.223 4.713 10.598 0.1715 0.0369 0.0905 + 48GLY N 779 8.279 4.749 10.388 -0.0241 -0.4416 0.7683 + 48GLY HN 780 8.338 4.803 10.328 0.3679 -1.0743 0.5805 + 48GLY CA 781 8.223 4.627 10.339 -0.1164 -0.1786 0.2026 + 48GLY HA1 782 8.127 4.598 10.380 0.0020 2.3732 2.2207 + 48GLY HA2 783 8.211 4.646 10.233 1.9806 0.5969 0.0997 + 48GLY C 784 8.316 4.513 10.362 0.2386 0.0058 -0.2760 + 48GLY O 785 8.266 4.409 10.406 0.2876 0.0897 -0.0165 + 49GLU N 786 8.447 4.531 10.337 0.3508 -0.0077 0.2852 + 49GLU HN 787 8.497 4.614 10.313 0.4044 -0.4447 -1.0588 + 49GLU CA 788 8.534 4.421 10.311 0.3796 0.1415 -0.2247 + 49GLU HA 789 8.488 4.323 10.306 -0.6491 0.5680 0.9931 + 49GLU CB 790 8.594 4.441 10.170 -0.1417 -0.0475 -0.4806 + 49GLU HB1 791 8.654 4.533 10.155 -2.0971 1.1768 -0.7616 + 49GLU HB2 792 8.505 4.456 10.105 -1.0725 -0.1254 0.7539 + 49GLU CG 793 8.674 4.323 10.115 0.1808 0.0792 -0.2692 + 49GLU HG1 794 8.693 4.338 10.007 -2.4705 2.5053 -0.3965 + 49GLU HG2 795 8.776 4.327 10.160 -0.6465 -0.9619 1.7052 + 49GLU CD 796 8.627 4.179 10.132 -0.2575 0.1361 -1.0061 + 49GLU OE1 797 8.518 4.145 10.080 -0.5565 -0.1686 -0.1520 + 49GLU OE2 798 8.710 4.097 10.179 -0.4412 0.1786 -0.5976 + 49GLU C 799 8.650 4.421 10.404 0.1822 -0.5411 0.0264 + 49GLU O 800 8.680 4.329 10.480 0.3151 -0.4314 0.1113 + 50ASN N 801 8.723 4.535 10.406 -0.0350 -0.4102 0.6269 + 50ASN HN 802 8.687 4.603 10.343 0.4781 -0.0307 0.7427 + 50ASN CA 803 8.831 4.564 10.495 0.1565 -0.0272 0.2666 + 50ASN HA 804 8.879 4.473 10.527 1.2346 -0.4591 -2.5407 + 50ASN CB 805 8.938 4.636 10.410 -0.0340 -0.4107 -0.2998 + 50ASN HB1 806 9.009 4.688 10.478 -2.9658 0.9618 1.7214 + 50ASN HB2 807 8.880 4.712 10.355 -1.9422 -0.4075 1.7292 + 50ASN CG 808 9.027 4.555 10.316 -0.1624 -0.3401 -0.4996 + 50ASN OD1 809 9.064 4.438 10.321 -0.0070 -0.2683 0.0543 + 50ASN ND2 810 9.074 4.639 10.220 -0.3035 0.3153 0.0145 + 50ASN HD21 811 9.138 4.593 10.158 -1.6305 -1.6016 0.0377 + 50ASN HD22 812 9.018 4.711 10.180 2.1221 2.7348 0.9187 + 50ASN C 813 8.794 4.640 10.618 0.2108 0.7028 -0.1733 + 50ASN O 814 8.680 4.680 10.642 0.4340 0.9269 0.5020 + 51LEU N 815 8.892 4.658 10.707 -0.0107 0.2290 0.1709 + 51LEU HN 816 8.980 4.617 10.681 0.3754 1.4086 -0.3731 + 51LEU CA 817 8.881 4.697 10.844 0.1913 -0.2768 0.3420 + 51LEU HA 818 8.790 4.753 10.860 -0.9009 -1.7869 -0.6399 + 51LEU CB 819 8.890 4.557 10.905 0.4064 -0.2415 0.3886 + 51LEU HB1 820 8.989 4.514 10.879 0.4336 -1.3815 2.3383 + 51LEU HB2 821 8.822 4.497 10.841 0.5237 0.3597 -0.2933 + 51LEU CG 822 8.856 4.535 11.054 0.3003 -0.1762 0.3770 + 51LEU HG 823 8.746 4.522 11.059 0.3383 -1.0899 -0.8710 + 51LEU CD1 824 8.921 4.401 11.092 0.0711 -0.2698 0.4270 + 51LEU HD11 825 8.869 4.329 11.026 2.6586 -0.4626 -1.4024 + 51LEU HD12 826 8.902 4.380 11.199 0.9838 2.9083 1.2301 + 51LEU HD13 827 9.031 4.400 11.074 0.3082 0.7900 1.7689 + 51LEU CD2 828 8.895 4.652 11.145 -0.0558 -0.0946 0.4369 + 51LEU HD21 829 9.003 4.677 11.132 -0.5477 1.7090 -0.2745 + 51LEU HD22 830 8.844 4.746 11.115 0.0973 -0.1737 -0.0852 + 51LEU HD23 831 8.870 4.618 11.248 -2.2296 -0.1055 -0.1050 + 51LEU C 832 9.005 4.776 10.872 0.1508 0.0899 -0.5134 + 51LEU O 833 9.114 4.730 10.841 0.2490 0.0894 -0.1773 + 52LEU N 834 8.985 4.896 10.931 0.0364 -0.2397 0.1220 + 52LEU HN 835 8.889 4.923 10.935 -0.6804 -2.6040 -0.7453 + 52LEU CA 836 9.094 4.973 10.982 -0.1921 0.1115 0.0818 + 52LEU HA 837 9.189 4.939 10.942 0.7428 -0.8481 3.1101 + 52LEU CB 838 9.079 5.115 10.925 0.0671 0.0139 -0.2488 + 52LEU HB1 839 9.172 5.169 10.954 1.3667 -2.7408 0.6983 + 52LEU HB2 840 8.995 5.165 10.978 -0.2500 0.7559 -1.4541 + 52LEU CG 841 9.061 5.132 10.773 -0.2342 -0.3581 -0.2568 + 52LEU HG 842 8.971 5.073 10.745 -0.3791 -0.5097 0.5248 + 52LEU CD1 843 9.056 5.278 10.724 -0.3944 -0.2709 0.0155 + 52LEU HD11 844 9.050 5.286 10.613 -1.1485 -0.6093 0.0413 + 52LEU HD12 845 8.975 5.334 10.774 0.4588 0.0719 1.0377 + 52LEU HD13 846 9.152 5.331 10.743 -0.0377 -0.4829 -1.2182 + 52LEU CD2 847 9.174 5.065 10.694 -0.0144 -0.2435 -0.0363 + 52LEU HD21 848 9.148 5.066 10.586 0.2285 1.9826 -0.0761 + 52LEU HD22 849 9.268 5.124 10.695 -1.8070 2.6138 2.2509 + 52LEU HD23 850 9.196 4.957 10.712 2.0522 0.3281 0.8863 + 52LEU C 851 9.119 4.961 11.128 0.0068 0.7592 0.0939 + 52LEU O 852 9.230 4.927 11.169 -0.2117 0.0733 0.1460 + 53ALA N 853 9.019 5.004 11.207 -0.4757 0.0857 -0.1570 + 53ALA HN 854 8.934 5.042 11.170 0.6084 1.1068 -1.6437 + 53ALA CA 855 9.028 5.013 11.349 0.1804 -0.0449 -0.1949 + 53ALA HA 856 9.135 5.024 11.359 -0.1213 1.3668 1.5539 + 53ALA CB 857 8.959 5.136 11.410 -0.1128 0.0873 -0.7950 + 53ALA HB1 858 8.850 5.138 11.386 0.2063 2.7795 -1.9766 + 53ALA HB2 859 8.964 5.133 11.521 -1.5650 -1.0977 -0.7455 + 53ALA HB3 860 8.994 5.233 11.370 1.4864 -0.9962 -2.0358 + 53ALA C 861 8.990 4.884 11.413 0.0849 -0.1674 -0.5079 + 53ALA O 862 8.882 4.829 11.395 -0.2399 0.4552 -0.4234 + 54VAL N 863 9.082 4.826 11.493 0.4022 0.1246 -0.6522 + 54VAL HN 864 9.171 4.867 11.512 0.5636 -0.7229 0.4059 + 54VAL CA 865 9.061 4.694 11.542 0.3493 0.2354 -0.3681 + 54VAL HA 866 8.963 4.653 11.520 0.4147 -0.3907 0.4688 + 54VAL CB 867 9.165 4.595 11.498 0.2163 -0.0729 0.0121 + 54VAL HB 868 9.226 4.559 11.583 1.2955 0.4157 -0.5590 + 54VAL CG1 869 9.085 4.479 11.436 -0.1706 0.3064 -0.2154 + 54VAL HG11 870 9.048 4.513 11.338 -2.2970 -2.2576 -0.3053 + 54VAL HG12 871 9.013 4.428 11.504 0.7059 -2.1955 -1.1649 + 54VAL HG13 872 9.167 4.410 11.406 0.1910 0.4949 0.3420 + 54VAL CG2 873 9.269 4.660 11.405 -0.2457 -0.1984 -0.6005 + 54VAL HG21 874 9.213 4.703 11.319 -1.6563 -1.2948 -0.2311 + 54VAL HG22 875 9.350 4.595 11.365 0.4003 -0.1029 0.5584 + 54VAL HG23 876 9.325 4.737 11.461 -0.2256 -1.7899 1.5922 + 54VAL C 877 9.070 4.705 11.690 -0.4818 0.3013 -0.3187 + 54VAL O 878 9.140 4.797 11.732 0.2340 -0.2346 -0.3519 + 55ALA N 879 9.001 4.619 11.767 0.3996 -0.2311 -0.1411 + 55ALA HN 880 8.937 4.556 11.723 -0.0999 0.4226 -0.3396 + 55ALA CA 881 9.015 4.619 11.910 -1.2326 0.3355 0.0213 + 55ALA HA 882 9.121 4.631 11.925 -1.0599 -2.6898 1.3113 + 55ALA CB 883 8.934 4.723 11.989 -0.0209 0.4390 1.1291 + 55ALA HB1 884 8.980 4.824 11.973 -0.6396 0.6771 0.8348 + 55ALA HB2 885 8.916 4.697 12.095 -1.0718 -2.0308 0.3342 + 55ALA HB3 886 8.834 4.728 11.942 -0.3589 1.0302 1.9264 + 55ALA C 887 8.980 4.484 11.963 -0.1521 -0.0770 -0.3140 + 55ALA O 888 8.894 4.412 11.912 -0.3925 0.0893 -0.1430 + 56SER N 889 9.035 4.440 12.077 -0.0308 0.0020 -0.3352 + 56SER HN 890 9.108 4.501 12.108 0.1276 -0.0285 -0.6735 + 56SER CA 891 9.006 4.327 12.160 -0.1953 0.6686 0.5220 + 56SER HA 892 8.920 4.274 12.121 -0.2242 0.9734 0.1741 + 56SER CB 893 9.127 4.235 12.180 -0.6189 0.0405 0.1725 + 56SER HB1 894 9.163 4.207 12.078 0.4056 0.4504 0.4267 + 56SER HB2 895 9.208 4.276 12.244 -1.0184 -0.0506 0.7203 + 56SER OG 896 9.087 4.117 12.249 -0.6375 0.1653 0.3825 + 56SER HG1 897 9.104 4.044 12.189 -2.5642 -0.7387 0.9289 + 56SER C 898 8.969 4.388 12.291 0.0001 0.1135 0.8370 + 56SER O 899 9.039 4.451 12.370 -0.2460 0.9833 0.3749 + 57ILE N 900 8.838 4.379 12.321 -0.2834 0.5433 -0.2967 + 57ILE HN 901 8.772 4.323 12.272 -0.1100 0.1847 -0.1251 + 57ILE CA 902 8.784 4.465 12.422 -0.3522 0.1774 -0.0217 + 57ILE HA 903 8.853 4.537 12.464 -0.2291 -0.3948 0.7608 + 57ILE CB 904 8.658 4.527 12.369 -0.3253 0.2252 -0.0239 + 57ILE HB 905 8.600 4.446 12.320 -0.1783 0.9931 -1.4518 + 57ILE CG2 906 8.578 4.592 12.483 0.0833 -0.1465 0.4830 + 57ILE HG21 907 8.647 4.649 12.550 1.3887 -1.0732 -0.0745 + 57ILE HG22 908 8.525 4.525 12.553 0.5347 2.1699 3.0619 + 57ILE HG23 909 8.512 4.672 12.442 -0.1876 0.3848 1.9407 + 57ILE CG1 910 8.692 4.615 12.248 0.0773 -0.3048 -0.2936 + 57ILE HG11 911 8.746 4.706 12.280 -0.3292 -0.1873 0.0518 + 57ILE HG12 912 8.762 4.562 12.180 -1.1997 0.3403 -2.1240 + 57ILE CD 913 8.570 4.640 12.160 -0.2778 -0.5119 0.1278 + 57ILE HD1 914 8.597 4.701 12.071 -1.8756 -0.3077 -0.2275 + 57ILE HD2 915 8.545 4.540 12.120 -0.1598 0.0200 -1.2753 + 57ILE HD3 916 8.480 4.687 12.207 0.5033 -0.1547 1.2503 + 57ILE C 917 8.753 4.381 12.541 -0.4054 0.6141 0.2787 + 57ILE O 918 8.671 4.290 12.534 -0.1832 0.3592 0.8649 + 58LEU N 919 8.825 4.393 12.654 -0.2779 0.4035 0.2156 + 58LEU HN 920 8.891 4.468 12.659 0.7704 -0.4538 -0.6366 + 58LEU CA 921 8.821 4.288 12.751 0.3283 0.1385 -0.0500 + 58LEU HA 922 8.773 4.203 12.704 -0.9589 0.9108 -0.1280 + 58LEU CB 923 8.969 4.255 12.778 0.2580 -0.0832 0.0805 + 58LEU HB1 924 8.968 4.165 12.844 -3.0098 -0.5658 -0.5984 + 58LEU HB2 925 9.012 4.342 12.832 -0.3974 0.3628 -0.1175 + 58LEU CG 926 9.059 4.242 12.655 0.3235 -0.0905 0.1328 + 58LEU HG 927 9.072 4.334 12.594 -1.0534 -0.6746 -1.0406 + 58LEU CD1 928 9.203 4.206 12.698 0.3575 -0.2797 -0.1206 + 58LEU HD11 929 9.272 4.198 12.612 -0.4580 -0.5272 -0.7573 + 58LEU HD12 930 9.195 4.104 12.742 -2.1209 -0.0609 -0.0019 + 58LEU HD13 931 9.236 4.286 12.769 1.7369 0.6745 -1.8504 + 58LEU CD2 932 9.010 4.132 12.559 -0.5257 0.0856 0.3707 + 58LEU HD21 933 8.911 4.161 12.518 -0.5460 0.0309 0.3717 + 58LEU HD22 934 8.994 4.038 12.616 0.4850 -1.1154 -1.3249 + 58LEU HD23 935 9.085 4.111 12.480 -0.1651 0.6015 0.5823 + 58LEU C 936 8.736 4.334 12.864 -0.2047 -0.0374 -0.3744 + 58LEU O 937 8.735 4.452 12.897 -0.2226 -0.1278 -0.0498 + 59ILE N 938 8.657 4.241 12.921 0.1069 0.2312 0.4952 + 59ILE HN 939 8.660 4.150 12.880 0.5309 0.5072 -0.0879 + 59ILE CA 940 8.570 4.265 13.032 -0.3129 -0.1175 0.2528 + 59ILE HA 941 8.590 4.367 13.059 -1.4364 1.0174 -3.2362 + 59ILE CB 942 8.423 4.267 13.003 -0.2499 0.4027 -0.0528 + 59ILE HB 943 8.372 4.311 13.092 -1.3183 1.8555 -1.3883 + 59ILE CG2 944 8.405 4.362 12.883 0.2266 0.7069 0.1193 + 59ILE HG21 945 8.295 4.372 12.869 0.1247 -2.1075 -1.1973 + 59ILE HG22 946 8.446 4.318 12.790 0.8524 3.5915 -0.9753 + 59ILE HG23 947 8.454 4.461 12.892 0.7926 0.4941 -0.6604 + 59ILE CG1 948 8.376 4.124 12.973 0.1992 0.2132 0.1406 + 59ILE HG11 949 8.458 4.058 12.939 -2.1501 -2.3408 -0.6489 + 59ILE HG12 950 8.301 4.132 12.891 0.8785 1.3872 -0.3724 + 59ILE CD 951 8.310 4.056 13.093 0.0723 0.0349 -0.0304 + 59ILE HD1 952 8.225 4.112 13.136 0.2389 -0.1675 0.5549 + 59ILE HD2 953 8.270 3.956 13.066 0.7517 -0.3743 0.4588 + 59ILE HD3 954 8.385 4.032 13.171 -0.6940 0.2476 0.7524 + 59ILE C 955 8.605 4.185 13.153 -0.1377 -0.1368 0.1864 + 59ILE O 956 8.628 4.064 13.148 0.4155 -0.0282 -0.0350 + 60LYS N 957 8.608 4.253 13.269 0.2088 0.2619 -0.0556 + 60LYS HN 958 8.603 4.352 13.265 3.8921 0.4535 0.0835 + 60LYS CA 959 8.622 4.198 13.400 -0.5631 -0.0222 -0.0870 + 60LYS HA 960 8.589 4.097 13.385 -2.6427 1.0158 -2.5298 + 60LYS CB 961 8.768 4.205 13.448 -0.4932 0.8815 -0.3948 + 60LYS HB1 962 8.828 4.126 13.397 2.1831 1.2288 2.1386 + 60LYS HB2 963 8.809 4.306 13.428 -0.7371 0.5226 -2.6592 + 60LYS CG 964 8.793 4.188 13.598 0.4169 -0.6011 -0.7075 + 60LYS HG1 965 8.730 4.266 13.646 -3.6299 -4.6100 0.5903 + 60LYS HG2 966 8.901 4.187 13.623 0.3308 -0.2196 -0.3430 + 60LYS CD 967 8.743 4.049 13.641 0.3359 -0.3668 -0.0570 + 60LYS HD1 968 8.641 4.026 13.602 0.3778 -0.5545 -0.0453 + 60LYS HD2 969 8.808 3.969 13.601 1.0677 0.9226 -1.4723 + 60LYS CE 970 8.719 4.039 13.792 -0.2096 -0.2498 -0.1263 + 60LYS HE1 971 8.656 3.956 13.831 1.5340 -1.3612 0.2827 + 60LYS HE2 972 8.677 4.138 13.818 0.2083 -0.2199 0.4155 + 60LYS NZ 973 8.849 4.047 13.862 -0.2905 -0.4987 0.0715 + 60LYS HZ1 974 8.849 4.031 13.964 -1.2703 -4.2256 -0.5047 + 60LYS HZ2 975 8.902 4.136 13.848 -0.8379 -0.0367 0.9451 + 60LYS HZ3 976 8.899 3.971 13.812 -0.1906 -0.7634 0.5983 + 60LYS C 977 8.516 4.271 13.476 -0.3094 0.1914 0.0565 + 60LYS O 978 8.499 4.388 13.443 -0.2973 0.3024 0.4409 + 61SER N 979 8.450 4.207 13.574 0.0534 0.0164 0.1854 + 61SER HN 980 8.485 4.122 13.612 -0.4913 -0.1833 0.2498 + 61SER CA 981 8.318 4.253 13.604 -0.0973 -0.4457 0.2419 + 61SER HA 982 8.289 4.332 13.536 1.5060 0.5989 0.7790 + 61SER CB 983 8.217 4.138 13.585 -0.3435 -0.2219 0.2266 + 61SER HB1 984 8.117 4.162 13.626 0.3263 1.5197 0.8581 + 61SER HB2 985 8.253 4.041 13.625 0.5103 1.1151 2.7620 + 61SER OG 986 8.174 4.120 13.451 -0.3848 0.3693 0.1567 + 61SER HG1 987 8.249 4.081 13.405 -0.3486 1.9950 -1.1992 + 61SER C 988 8.301 4.312 13.739 0.4308 0.2593 -0.0008 + 61SER O 989 8.193 4.367 13.762 -0.4811 -1.4656 -0.1459 + 62LEU N 990 8.399 4.302 13.831 0.5753 -0.5867 -0.2428 + 62LEU HN 991 8.493 4.277 13.810 1.0985 -0.5175 2.0615 + 62LEU CA 992 8.356 4.300 13.967 0.5474 0.4064 -0.2408 + 62LEU HA 993 8.249 4.310 13.974 0.6324 0.4204 1.1682 + 62LEU CB 994 8.391 4.165 14.032 0.0902 0.2469 -0.3220 + 62LEU HB1 995 8.460 4.176 14.119 0.7918 -0.0211 -0.8394 + 62LEU HB2 996 8.444 4.104 13.956 -1.3331 1.3738 -2.2218 + 62LEU CG 997 8.266 4.091 14.083 0.4913 -0.1622 0.0608 + 62LEU HG 998 8.293 3.986 14.106 -2.9052 -0.7638 1.3389 + 62LEU CD1 999 8.212 4.146 14.216 1.0023 0.2511 0.0979 + 62LEU HD11 1000 8.136 4.084 14.269 0.2689 0.0080 -1.2223 + 62LEU HD12 1001 8.297 4.165 14.285 0.6819 1.5215 0.1443 + 62LEU HD13 1002 8.165 4.245 14.198 -3.9569 -2.2649 -1.1456 + 62LEU CD2 1003 8.168 4.085 13.966 0.1591 0.3989 0.3166 + 62LEU HD21 1004 8.113 4.181 13.950 1.8398 1.2221 -0.5037 + 62LEU HD22 1005 8.082 4.017 13.985 0.1504 0.3024 -0.0592 + 62LEU HD23 1006 8.222 4.059 13.872 -1.4259 -0.0309 -0.4895 + 62LEU C 1007 8.384 4.415 14.058 -0.0346 0.6217 -0.3350 + 62LEU O 1008 8.293 4.432 14.140 0.1959 0.1471 0.0210 + 63PRO N 1009 8.487 4.492 14.071 0.2790 0.2026 -0.3420 + 63PRO CD 1010 8.623 4.441 14.058 0.2250 -0.0358 -0.0215 + 63PRO HD1 1011 8.625 4.340 14.104 -1.9635 0.1159 0.4077 + 63PRO HD2 1012 8.647 4.444 13.949 0.7331 -1.4388 0.0510 + 63PRO CA 1013 8.487 4.597 14.170 -0.0035 0.3374 -0.4818 + 63PRO HA 1014 8.458 4.556 14.265 -0.1997 1.0077 -0.2537 + 63PRO CB 1015 8.628 4.657 14.170 0.0126 0.2694 0.7961 + 63PRO HB1 1016 8.641 4.744 14.103 -1.2284 0.3381 0.6391 + 63PRO HB2 1017 8.653 4.692 14.273 -2.4043 1.0529 1.1166 + 63PRO CG 1018 8.718 4.541 14.125 -0.2419 0.3591 0.0451 + 63PRO HG1 1019 8.790 4.575 14.047 0.3617 -1.0373 -0.0066 + 63PRO HG2 1020 8.772 4.500 14.213 -0.9046 2.5429 1.4820 + 63PRO C 1021 8.383 4.697 14.133 0.0130 0.4896 -0.1061 + 63PRO O 1022 8.384 4.748 14.022 -0.2581 -0.0445 -0.3602 + 64LEU N 1023 8.282 4.723 14.218 0.2902 -0.2299 0.4467 + 64LEU HN 1024 8.291 4.705 14.316 2.6578 0.7493 0.4064 + 64LEU CA 1025 8.146 4.716 14.175 0.5732 -0.2816 -0.4755 + 64LEU HA 1026 8.147 4.646 14.093 0.4855 -0.7248 -0.0998 + 64LEU CB 1027 8.066 4.659 14.294 0.0181 0.3583 -0.5534 + 64LEU HB1 1028 8.060 4.729 14.380 -0.8266 -0.0112 -0.3090 + 64LEU HB2 1029 8.124 4.572 14.331 -0.4315 0.3009 0.0138 + 64LEU CG 1030 7.929 4.602 14.253 0.2079 -0.3983 -0.1229 + 64LEU HG 1031 7.877 4.690 14.208 -1.9106 -1.3787 0.4088 + 64LEU CD1 1032 7.839 4.559 14.370 -0.0882 -0.3103 -0.3108 + 64LEU HD11 1033 7.872 4.463 14.416 -0.6597 0.4134 1.6368 + 64LEU HD12 1034 7.735 4.557 14.331 -0.0536 -1.3512 -0.3393 + 64LEU HD13 1035 7.849 4.631 14.454 -0.8641 -2.6056 1.7895 + 64LEU CD2 1036 7.937 4.498 14.141 0.5720 0.1571 -0.6101 + 64LEU HD21 1037 7.850 4.437 14.108 1.7622 -2.0904 0.3534 + 64LEU HD22 1038 7.971 4.551 14.050 -0.9704 1.6399 -0.3379 + 64LEU HD23 1039 8.012 4.420 14.167 0.9216 0.6975 -0.0065 + 64LEU C 1040 8.088 4.839 14.115 0.6252 0.1339 0.3316 + 64LEU O 1041 7.982 4.895 14.143 0.0346 -0.7452 -0.1232 + 65GLY N 1042 8.165 4.891 14.018 -0.1383 -0.2877 -0.5119 + 65GLY HN 1043 8.260 4.862 14.010 0.5335 1.4037 1.0756 + 65GLY CA 1044 8.109 4.935 13.894 -0.0297 0.1498 -0.3960 + 65GLY HA1 1045 8.022 4.992 13.919 -0.3275 -1.3929 2.1003 + 65GLY HA2 1046 8.181 4.997 13.843 1.1117 -0.0273 0.9829 + 65GLY C 1047 8.072 4.809 13.823 0.2482 -0.0090 -0.2736 + 65GLY O 1048 8.148 4.713 13.829 0.3319 0.0505 -0.2891 + 66TYR N 1049 7.953 4.798 13.762 -0.2371 0.3698 0.6171 + 66TYR HN 1050 7.887 4.873 13.752 0.9473 1.4701 1.0418 + 66TYR CA 1051 7.907 4.672 13.712 0.3638 0.2491 0.3696 + 66TYR HA 1052 7.902 4.606 13.797 -3.0132 0.6045 0.4632 + 66TYR CB 1053 7.758 4.682 13.674 0.4064 -0.4904 0.0114 + 66TYR HB1 1054 7.742 4.714 13.569 0.4584 -1.5683 -0.3325 + 66TYR HB2 1055 7.726 4.757 13.749 -1.2438 -0.4789 -0.7137 + 66TYR CG 1056 7.671 4.565 13.702 0.5195 -0.5161 0.2548 + 66TYR CD1 1057 7.593 4.564 13.816 -0.1389 0.7490 -0.1767 + 66TYR HD1 1058 7.600 4.636 13.896 0.1555 0.5539 -0.0353 + 66TYR CE1 1059 7.498 4.467 13.838 0.4802 0.1790 0.0095 + 66TYR HE1 1060 7.441 4.465 13.930 -2.6244 -0.3633 -1.9285 + 66TYR CZ 1061 7.466 4.382 13.735 0.6932 -0.0557 0.1424 + 66TYR OH 1062 7.350 4.304 13.748 0.6749 -0.0412 0.0524 + 66TYR HH 1063 7.361 4.234 13.684 -0.3223 0.0670 -0.2369 + 66TYR CD2 1064 7.639 4.477 13.602 -0.0297 0.2400 -0.2317 + 66TYR HD2 1065 7.694 4.479 13.509 -1.4432 1.8990 -1.0425 + 66TYR CE2 1066 7.539 4.384 13.618 0.2486 -0.0482 -0.1443 + 66TYR HE2 1067 7.525 4.320 13.533 1.8427 -0.5691 -0.0131 + 66TYR C 1068 7.989 4.601 13.609 0.0636 -0.0401 0.3329 + 66TYR O 1069 7.988 4.478 13.606 -0.3383 -0.0339 0.0780 + 67LYS N 1070 8.056 4.672 13.517 -0.3627 -0.2205 -0.1156 + 67LYS HN 1071 8.034 4.767 13.495 -1.0990 -0.1641 0.9212 + 67LYS CA 1072 8.158 4.608 13.440 -0.0039 0.4006 -0.1742 + 67LYS HA 1073 8.200 4.526 13.496 -0.9551 0.1702 0.2057 + 67LYS CB 1074 8.118 4.550 13.303 0.3355 0.6367 -0.3778 + 67LYS HB1 1075 8.082 4.632 13.237 0.1206 0.8163 -0.0325 + 67LYS HB2 1076 8.206 4.500 13.257 -0.8948 -1.4141 -0.5027 + 67LYS CG 1077 8.016 4.438 13.324 0.4809 0.5198 -0.3160 + 67LYS HG1 1078 7.915 4.472 13.355 0.8316 0.3201 1.0561 + 67LYS HG2 1079 8.053 4.374 13.407 -1.5760 0.8558 0.8723 + 67LYS CD 1080 8.012 4.349 13.199 -0.2069 0.0570 0.0306 + 67LYS HD1 1081 8.104 4.289 13.181 0.5858 1.9902 -2.2024 + 67LYS HD2 1082 7.990 4.398 13.102 1.7674 -1.8211 -1.3775 + 67LYS CE 1083 7.896 4.249 13.211 -0.2834 0.0402 -0.8481 + 67LYS HE1 1084 7.891 4.176 13.128 -1.0705 -1.6686 0.6663 + 67LYS HE2 1085 7.799 4.301 13.224 0.9153 2.0930 -0.0012 + 67LYS NZ 1086 7.922 4.184 13.342 -0.5558 0.7106 -0.4603 + 67LYS HZ1 1087 8.017 4.143 13.339 -1.8836 -2.4354 -0.9558 + 67LYS HZ2 1088 7.916 4.254 13.419 -1.3019 -1.0279 1.0715 + 67LYS HZ3 1089 7.856 4.107 13.365 -2.9064 2.4163 -1.4515 + 67LYS C 1090 8.273 4.698 13.414 0.1294 0.1331 -0.5109 + 67LYS O 1091 8.270 4.820 13.432 -0.1208 0.0465 0.0348 + 68MET N 1092 8.384 4.642 13.363 0.3788 -0.3165 0.5288 + 68MET HN 1093 8.403 4.545 13.379 -1.6764 -0.5048 1.9161 + 68MET CA 1094 8.489 4.720 13.306 0.2239 -0.2303 0.3513 + 68MET HA 1095 8.472 4.825 13.322 1.1795 -0.0594 0.2622 + 68MET CB 1096 8.624 4.681 13.370 0.0204 -0.6338 0.5287 + 68MET HB1 1097 8.704 4.752 13.342 -0.5179 -0.4995 -0.6366 + 68MET HB2 1098 8.662 4.587 13.324 0.3521 0.1720 -0.8446 + 68MET CG 1099 8.616 4.669 13.522 0.0720 0.0504 0.5808 + 68MET HG1 1100 8.547 4.587 13.549 1.1660 -1.1638 -0.3141 + 68MET HG2 1101 8.719 4.645 13.558 0.9521 1.6838 -0.8198 + 68MET SD 1102 8.560 4.824 13.601 -0.0318 0.1899 0.2377 + 68MET CE 1103 8.444 4.765 13.727 0.2897 -0.0106 0.4327 + 68MET HE1 1104 8.347 4.724 13.693 0.0710 1.1159 -0.3026 + 68MET HE2 1105 8.410 4.855 13.783 -1.8488 -0.7018 0.2481 + 68MET HE3 1106 8.488 4.692 13.798 0.5364 0.5350 0.8392 + 68MET C 1107 8.495 4.691 13.160 -0.0729 0.5258 0.1817 + 68MET O 1108 8.513 4.576 13.119 0.3407 0.1999 1.2742 + 69PHE N 1109 8.493 4.799 13.081 -0.0021 0.4974 0.1504 + 69PHE HN 1110 8.484 4.893 13.113 0.3540 0.3910 0.5702 + 69PHE CA 1111 8.546 4.788 12.948 -0.1576 -0.2262 0.1436 + 69PHE HA 1112 8.547 4.687 12.908 0.5933 0.4041 -1.4247 + 69PHE CB 1113 8.476 4.879 12.845 -0.1890 0.0213 0.3876 + 69PHE HB1 1114 8.552 4.927 12.780 -1.1907 1.6751 0.4341 + 69PHE HB2 1115 8.419 4.952 12.905 0.9592 0.1460 1.3361 + 69PHE CG 1116 8.378 4.802 12.764 0.3359 -0.5194 0.2590 + 69PHE CD1 1117 8.368 4.815 12.627 -0.1072 -0.0926 0.3281 + 69PHE HD1 1118 8.435 4.884 12.579 -1.0060 -0.7481 -1.8532 + 69PHE CE1 1119 8.282 4.738 12.553 0.5909 -0.7242 0.1589 + 69PHE HE1 1120 8.270 4.749 12.447 -0.5994 0.8582 0.4536 + 69PHE CZ 1121 8.207 4.641 12.617 -0.2572 -0.1041 0.1052 + 69PHE HZ 1122 8.148 4.579 12.551 -2.8679 0.8643 1.5314 + 69PHE CD2 1123 8.298 4.709 12.826 -0.7167 0.3815 0.2510 + 69PHE HD2 1124 8.307 4.701 12.933 -2.1084 1.2092 0.4335 + 69PHE CE2 1125 8.206 4.636 12.754 0.0848 -0.4839 0.1040 + 69PHE HE2 1126 8.154 4.553 12.801 1.3624 -0.5885 1.3411 + 69PHE C 1127 8.686 4.836 12.962 -0.0395 -0.4508 -0.2420 + 69PHE O 1128 8.709 4.954 12.987 0.3057 -0.6870 0.5424 + 70TYR N 1129 8.772 4.732 12.959 0.2060 -0.2379 -0.5293 + 70TYR HN 1130 8.750 4.639 12.933 -1.1181 0.0344 -0.3865 + 70TYR CA 1131 8.909 4.731 13.000 -0.0494 0.0123 0.3382 + 70TYR HA 1132 8.931 4.832 13.030 -2.2261 0.5924 -0.0156 + 70TYR CB 1133 8.913 4.620 13.106 0.1476 -0.1072 0.2013 + 70TYR HB1 1134 8.822 4.611 13.169 1.2669 2.5390 2.2525 + 70TYR HB2 1135 8.927 4.523 13.054 0.8235 -0.2556 0.6592 + 70TYR CG 1136 9.023 4.629 13.207 0.3389 0.1276 -0.0215 + 70TYR CD1 1137 9.000 4.587 13.336 -0.0753 0.4962 0.0228 + 70TYR HD1 1138 8.899 4.563 13.365 -0.4449 0.4588 -1.2992 + 70TYR CE1 1139 9.100 4.562 13.427 0.1355 -0.0493 -0.3474 + 70TYR HE1 1140 9.073 4.513 13.520 -0.9088 0.1985 -0.5251 + 70TYR CZ 1141 9.231 4.581 13.388 0.1411 -0.2330 -0.4063 + 70TYR OH 1142 9.331 4.531 13.473 0.1183 0.1377 -0.1798 + 70TYR HH 1143 9.290 4.509 13.557 -0.1154 0.9021 -0.1010 + 70TYR CD2 1144 9.154 4.651 13.174 0.2330 0.4671 -0.2259 + 70TYR HD2 1145 9.177 4.679 13.073 -1.0609 0.3700 -0.5444 + 70TYR CE2 1146 9.257 4.635 13.264 0.3867 -0.9244 -0.6616 + 70TYR HE2 1147 9.361 4.655 13.240 0.4133 -0.3847 -0.1116 + 70TYR C 1148 8.974 4.697 12.870 -1.0319 -0.1294 -0.1199 + 70TYR O 1149 8.983 4.582 12.828 -0.5768 -0.1166 -0.0482 + 71ILE N 1150 9.035 4.796 12.803 -0.2120 -0.4758 0.1188 + 71ILE HN 1151 9.045 4.892 12.830 -1.5021 -0.4781 0.5911 + 71ILE CA 1152 9.105 4.765 12.682 -0.3039 -0.1833 -0.0091 + 71ILE HA 1153 9.086 4.661 12.659 -0.1810 0.0856 -1.3424 + 71ILE CB 1154 9.065 4.838 12.557 0.4383 0.1054 -0.0830 + 71ILE HB 1155 9.094 4.945 12.559 0.2577 0.1214 2.6393 + 71ILE CG2 1156 9.136 4.769 12.439 0.2731 -0.3087 0.0603 + 71ILE HG21 1157 9.094 4.810 12.344 -0.3646 -1.0646 0.0208 + 71ILE HG22 1158 9.104 4.663 12.440 -1.5619 0.2380 0.5694 + 71ILE HG23 1159 9.246 4.776 12.447 0.3828 -1.6275 -0.1839 + 71ILE CG1 1160 8.912 4.836 12.542 0.3887 0.4272 0.3698 + 71ILE HG11 1161 8.870 4.744 12.587 -1.0706 0.4058 -1.0444 + 71ILE HG12 1162 8.889 4.840 12.434 1.2430 0.2367 0.1752 + 71ILE CD 1163 8.844 4.961 12.597 -0.4445 -0.1865 0.7168 + 71ILE HD1 1164 8.777 5.009 12.522 0.1101 0.4913 0.6412 + 71ILE HD2 1165 8.782 4.935 12.686 0.1008 -1.2958 0.7690 + 71ILE HD3 1166 8.914 5.042 12.626 -0.6239 -0.0126 0.6629 + 71ILE C 1167 9.246 4.796 12.720 -0.3888 0.1985 -0.0292 + 71ILE O 1168 9.275 4.915 12.731 0.2245 0.0767 -0.3540 + 72PRO N 1169 9.341 4.710 12.742 -0.3402 0.1886 -0.2451 + 72PRO CD 1170 9.328 4.565 12.735 -0.2709 0.1935 -0.4705 + 72PRO HD1 1171 9.227 4.529 12.764 -0.5042 -1.3206 -3.1010 + 72PRO HD2 1172 9.375 4.526 12.642 1.9193 -1.2040 1.2395 + 72PRO CA 1173 9.466 4.746 12.802 -0.3639 -0.5974 0.2583 + 72PRO HA 1174 9.438 4.799 12.892 0.7906 -0.6390 0.6367 + 72PRO CB 1175 9.543 4.617 12.830 0.2203 -0.3665 -0.2531 + 72PRO HB1 1176 9.591 4.580 12.737 1.7412 -0.5238 0.5876 + 72PRO HB2 1177 9.603 4.622 12.924 0.3721 2.1915 -0.4862 + 72PRO CG 1178 9.420 4.527 12.851 -0.3890 0.4563 -0.2863 + 72PRO HG1 1179 9.359 4.537 12.944 -0.0341 -0.2930 0.0276 + 72PRO HG2 1180 9.459 4.423 12.856 -0.1872 0.5309 -0.3011 + 72PRO C 1181 9.541 4.829 12.704 -0.5620 -0.1196 0.5028 + 72PRO O 1182 9.603 4.923 12.753 -0.2908 0.0183 -0.1032 + 73ARG N 1183 9.540 4.800 12.573 0.4514 0.2934 0.4013 + 73ARG HN 1184 9.485 4.723 12.543 1.0646 1.1317 -2.8925 + 73ARG CA 1185 9.639 4.853 12.484 0.0907 0.1211 -0.0921 + 73ARG HA 1186 9.662 4.949 12.528 -2.1290 1.1505 -1.1361 + 73ARG CB 1187 9.759 4.761 12.458 0.6313 0.7877 0.0087 + 73ARG HB1 1188 9.718 4.661 12.432 1.5216 0.6106 -0.7213 + 73ARG HB2 1189 9.820 4.796 12.371 -0.3769 1.3355 -0.4750 + 73ARG CG 1190 9.851 4.728 12.575 0.2621 0.2755 0.1561 + 73ARG HG1 1191 9.792 4.718 12.669 -1.1568 -0.0669 -0.7628 + 73ARG HG2 1192 9.894 4.628 12.555 0.5336 0.1460 1.3796 + 73ARG CD 1193 9.956 4.833 12.612 0.3650 0.1067 0.3311 + 73ARG HD1 1194 9.945 4.925 12.551 -2.4382 0.6478 1.6640 + 73ARG HD2 1195 9.953 4.874 12.715 0.7095 1.1814 -0.0716 + 73ARG NE 1196 10.092 4.775 12.590 0.3846 0.2672 0.0349 + 73ARG HE 1197 10.142 4.797 12.506 0.0648 -1.4722 -0.6303 + 73ARG CZ 1198 10.145 4.691 12.683 -0.0521 -0.0429 0.0118 + 73ARG NH1 1199 10.086 4.651 12.799 0.0677 -0.2636 -0.0008 + 73ARG HH11 1200 9.995 4.687 12.820 0.0870 -0.5459 0.5134 + 73ARG HH12 1201 10.138 4.609 12.874 1.1223 1.5984 0.3293 + 73ARG NH2 1202 10.262 4.632 12.644 -0.1812 -0.4970 0.3402 + 73ARG HH21 1203 10.322 4.673 12.575 0.5497 -1.7976 0.1977 + 73ARG HH22 1204 10.313 4.591 12.720 -0.0608 1.4834 1.3356 + 73ARG C 1205 9.583 4.890 12.351 -0.4947 0.4807 0.2638 + 73ARG O 1206 9.639 4.877 12.242 -0.4649 -0.1234 0.3537 + 74GLY N 1207 9.458 4.941 12.348 -0.4899 0.4742 -0.1864 + 74GLY HN 1208 9.412 4.968 12.432 -0.4948 0.3820 -0.1622 + 74GLY CA 1209 9.400 4.981 12.223 -0.0822 -0.3410 -0.6378 + 74GLY HA1 1210 9.401 4.894 12.158 -0.0388 0.6363 -1.9320 + 74GLY HA2 1211 9.450 5.064 12.177 0.4990 -0.2757 0.1023 + 74GLY C 1212 9.260 5.023 12.252 0.2792 0.1795 0.3652 + 74GLY O 1213 9.216 5.025 12.367 -0.4007 -0.0495 0.1198 + 75PRO N 1214 9.174 5.057 12.161 0.2201 -0.2234 0.2801 + 75PRO CD 1215 9.045 5.105 12.209 0.0412 0.0353 -0.4567 + 75PRO HD1 1216 8.991 5.031 12.271 0.9016 1.3923 1.9151 + 75PRO HD2 1217 9.057 5.202 12.262 -0.9610 1.1871 -2.3151 + 75PRO CA 1218 9.174 5.050 12.017 -0.2369 0.0843 0.2590 + 75PRO HA 1219 9.152 4.946 11.994 2.4629 -0.7864 1.5454 + 75PRO CB 1220 9.063 5.147 11.980 0.0037 0.2237 -0.0756 + 75PRO HB1 1221 9.099 5.251 11.993 1.0965 -0.0721 -0.7802 + 75PRO HB2 1222 9.032 5.133 11.874 0.6250 0.7043 -0.3239 + 75PRO CG 1223 8.955 5.115 12.085 -0.2281 0.4335 -0.2334 + 75PRO HG1 1224 8.884 5.200 12.082 0.0516 0.6623 -0.1927 + 75PRO HG2 1225 8.911 5.015 12.064 -0.4953 0.7731 -1.2782 + 75PRO C 1226 9.301 5.069 11.942 -0.3808 0.0077 -0.0116 + 75PRO O 1227 9.379 5.159 11.971 -0.4029 -0.0038 0.0872 + 76ILE N 1228 9.314 4.984 11.838 0.0989 -0.6595 0.5871 + 76ILE HN 1229 9.246 4.915 11.813 1.3438 -1.9633 0.7751 + 76ILE CA 1230 9.425 4.982 11.749 -0.3358 0.1618 0.0170 + 76ILE HA 1231 9.515 5.025 11.790 0.4118 -0.7524 -0.6486 + 76ILE CB 1232 9.469 4.845 11.705 0.4624 0.3270 0.2755 + 76ILE HB 1233 9.380 4.795 11.663 -0.4893 2.7313 -0.5996 + 76ILE CG2 1234 9.575 4.838 11.594 -0.0701 -0.0207 -0.2040 + 76ILE HG21 1235 9.681 4.856 11.623 0.3928 -0.3963 -1.6501 + 76ILE HG22 1236 9.572 4.734 11.556 1.2169 -0.7672 1.7449 + 76ILE HG23 1237 9.556 4.914 11.515 -0.9056 0.2169 0.2304 + 76ILE CG1 1238 9.508 4.754 11.822 0.4212 -0.3157 -0.2025 + 76ILE HG11 1239 9.574 4.670 11.792 0.6343 -0.1827 -0.1316 + 76ILE HG12 1240 9.583 4.815 11.877 -1.1988 0.7209 0.8657 + 76ILE CD 1241 9.392 4.694 11.901 -0.4981 0.6222 -0.8652 + 76ILE HD1 1242 9.336 4.767 11.963 0.9426 0.3774 0.7155 + 76ILE HD2 1243 9.413 4.607 11.965 3.1254 3.8527 2.3618 + 76ILE HD3 1244 9.319 4.663 11.822 1.0398 1.4037 -2.6107 + 76ILE C 1245 9.376 5.048 11.625 -0.1347 -0.1070 -0.2013 + 76ILE O 1246 9.287 5.005 11.551 -0.3473 -0.1705 0.0715 + 77LEU N 1247 9.434 5.167 11.603 -0.1751 -0.0785 -0.1478 + 77LEU HN 1248 9.509 5.201 11.660 -0.5551 0.6428 -0.0782 + 77LEU CA 1249 9.406 5.254 11.493 -0.4702 -0.1959 -0.1663 + 77LEU HA 1250 9.415 5.204 11.397 -0.3283 -1.1587 0.3514 + 77LEU CB 1251 9.269 5.321 11.508 -0.2831 0.0920 0.2860 + 77LEU HB1 1252 9.258 5.397 11.427 -0.0566 -0.0916 0.0842 + 77LEU HB2 1253 9.199 5.239 11.480 -0.6847 0.8148 -0.8362 + 77LEU CG 1254 9.223 5.369 11.647 -0.3038 -0.1173 0.3481 + 77LEU HG 1255 9.186 5.275 11.693 -1.0729 0.6054 1.2056 + 77LEU CD1 1256 9.114 5.473 11.616 0.0092 -0.1931 -1.0172 + 77LEU HD11 1257 9.158 5.552 11.553 0.3775 -1.0009 -1.7751 + 77LEU HD12 1258 9.064 5.514 11.707 1.6409 -0.1000 -0.1571 + 77LEU HD13 1259 9.038 5.418 11.556 0.2812 -1.8858 0.1699 + 77LEU CD2 1260 9.326 5.439 11.736 -0.0651 0.0312 -0.0419 + 77LEU HD21 1261 9.288 5.471 11.835 -0.1507 -1.0096 0.2683 + 77LEU HD22 1262 9.359 5.531 11.683 0.5077 0.2560 0.7019 + 77LEU HD23 1263 9.406 5.367 11.763 -1.1034 -0.4959 1.6216 + 77LEU C 1264 9.510 5.360 11.495 -0.5811 -0.0894 -0.0047 + 77LEU O 1265 9.583 5.371 11.594 -0.0627 -0.4531 -0.3462 + 78ASP N 1266 9.514 5.444 11.390 0.1906 0.1501 0.2161 + 78ASP HN 1267 9.453 5.435 11.311 0.8540 0.0194 -0.2873 + 78ASP CA 1268 9.589 5.566 11.394 0.5587 -0.0602 -0.1797 + 78ASP HA 1269 9.665 5.565 11.471 0.2210 0.2213 0.1502 + 78ASP CB 1270 9.637 5.601 11.252 -0.3038 -0.0003 -0.4473 + 78ASP HB1 1271 9.560 5.566 11.180 0.7981 -1.7268 -0.7901 + 78ASP HB2 1272 9.666 5.705 11.226 3.1409 -0.6417 0.7889 + 78ASP CG 1273 9.767 5.524 11.229 -0.1403 0.1365 0.0050 + 78ASP OD1 1274 9.816 5.507 11.114 -0.0439 -0.8317 0.1957 + 78ASP OD2 1275 9.838 5.503 11.330 0.2008 0.3219 -0.1867 + 78ASP C 1276 9.488 5.666 11.439 0.3222 -0.2472 -0.2915 + 78ASP O 1277 9.384 5.684 11.378 0.1086 -0.1744 0.0937 + 79TYR N 1278 9.514 5.747 11.543 -0.2454 0.1070 -0.4231 + 79TYR HN 1279 9.599 5.724 11.591 -0.0567 1.6104 -0.0273 + 79TYR CA 1280 9.426 5.850 11.587 -0.6549 -0.3675 -0.1142 + 79TYR HA 1281 9.322 5.821 11.593 -0.5488 -0.4702 1.2595 + 79TYR CB 1282 9.472 5.898 11.726 -1.0714 0.1382 -0.1393 + 79TYR HB1 1283 9.429 5.998 11.746 -1.0149 0.1680 -0.1751 + 79TYR HB2 1284 9.579 5.922 11.711 -0.8886 -0.0433 0.9334 + 79TYR CG 1285 9.454 5.826 11.855 -0.2365 -0.1115 -0.1701 + 79TYR CD1 1286 9.394 5.892 11.960 0.2752 0.2943 -0.1371 + 79TYR HD1 1287 9.326 5.974 11.941 2.7206 1.8509 -2.3177 + 79TYR CE1 1288 9.425 5.862 12.090 0.1184 -0.3462 -0.2536 + 79TYR HE1 1289 9.382 5.925 12.166 0.2816 0.3778 -0.7559 + 79TYR CZ 1290 9.516 5.763 12.118 0.0704 -0.3468 -0.0903 + 79TYR OH 1291 9.559 5.725 12.247 -0.3232 -0.0708 0.1187 + 79TYR HH 1292 9.639 5.674 12.238 0.9651 2.3038 -1.9458 + 79TYR CD2 1293 9.534 5.718 11.884 -0.2766 -0.2586 -0.5817 + 79TYR HD2 1294 9.584 5.669 11.802 1.1310 -0.0800 0.1621 + 79TYR CE2 1295 9.564 5.686 12.015 -0.1017 0.1308 -0.5346 + 79TYR HE2 1296 9.643 5.617 12.038 0.6423 0.4135 -2.2362 + 79TYR C 1297 9.436 5.967 11.494 0.2482 -0.0103 0.4265 + 79TYR O 1298 9.347 6.052 11.503 0.1977 -0.0615 0.3718 + 80ARG N 1299 9.531 5.972 11.399 -0.4902 0.0960 -0.3177 + 80ARG HN 1300 9.612 5.917 11.419 -0.8180 -0.0346 0.6509 + 80ARG CA 1301 9.543 6.070 11.296 0.0656 0.5110 0.1555 + 80ARG HA 1302 9.549 6.164 11.349 -2.6973 0.2404 0.9502 + 80ARG CB 1303 9.665 6.036 11.209 -0.4254 -0.1235 -0.2886 + 80ARG HB1 1304 9.685 6.122 11.141 1.0506 -1.3220 -1.3821 + 80ARG HB2 1305 9.640 5.948 11.145 0.4992 0.6691 -1.7360 + 80ARG CG 1306 9.797 6.011 11.281 -0.3389 -0.3842 -0.5287 + 80ARG HG1 1307 9.829 6.100 11.339 -0.3021 -0.0040 -1.1314 + 80ARG HG2 1308 9.781 5.927 11.353 -1.3323 1.6184 1.5775 + 80ARG CD 1309 9.907 5.981 11.179 0.2034 0.0356 -0.0741 + 80ARG HD1 1310 9.923 6.054 11.097 -1.1999 -0.2138 -0.5577 + 80ARG HD2 1311 10.007 5.956 11.221 0.1726 1.9280 1.0813 + 80ARG NE 1312 9.863 5.855 11.112 0.0804 0.1232 -0.1643 + 80ARG HE 1313 9.861 5.769 11.163 1.5460 -0.7424 -1.5327 + 80ARG CZ 1314 9.854 5.833 10.978 -0.6310 -0.3906 -0.0324 + 80ARG NH1 1315 9.857 5.928 10.879 0.1929 -0.1379 0.2358 + 80ARG HH11 1316 9.853 5.907 10.782 2.3736 -0.1958 0.1411 + 80ARG HH12 1317 9.832 6.022 10.899 -2.9532 -0.5455 -1.8720 + 80ARG NH2 1318 9.852 5.705 10.932 0.0198 -0.3264 -0.2442 + 80ARG HH21 1319 9.879 5.695 10.836 1.0750 1.3523 -0.1315 + 80ARG HH22 1320 9.842 5.627 10.994 2.1585 -1.7371 -1.6528 + 80ARG C 1321 9.424 6.066 11.208 0.0872 -0.4592 0.1652 + 80ARG O 1322 9.374 6.167 11.158 -0.1203 -0.8190 -0.3490 + 81ASP N 1323 9.365 5.947 11.186 -0.1427 -0.2136 -0.5412 + 81ASP HN 1324 9.383 5.871 11.247 -0.3834 0.0022 -0.2033 + 81ASP CA 1325 9.239 5.931 11.120 -0.1875 -0.0498 -0.5061 + 81ASP HA 1326 9.216 6.021 11.065 1.3173 1.0230 0.6366 + 81ASP CB 1327 9.243 5.797 11.043 1.2197 -0.1942 -0.1849 + 81ASP HB1 1328 9.326 5.727 11.067 1.5909 0.7402 1.2800 + 81ASP HB2 1329 9.144 5.748 11.042 0.9852 0.2601 1.1890 + 81ASP CG 1330 9.265 5.837 10.898 1.3119 0.0809 -0.0970 + 81ASP OD1 1331 9.215 5.943 10.852 0.6740 -0.3427 -0.3831 + 81ASP OD2 1332 9.319 5.754 10.819 0.1356 -0.2302 -0.5738 + 81ASP C 1333 9.136 5.936 11.227 0.2268 0.3591 -0.1403 + 81ASP O 1334 9.103 5.836 11.291 -0.1561 0.0067 -0.8791 + 82THR N 1335 9.083 6.058 11.250 0.0557 0.2991 -0.2058 + 82THR HN 1336 9.119 6.138 11.203 2.8499 -1.1072 -0.4974 + 82THR CA 1337 8.996 6.096 11.357 0.0119 0.6485 -0.3637 + 82THR HA 1338 9.027 6.056 11.453 -1.1581 -2.2406 -1.1936 + 82THR CB 1339 8.995 6.240 11.397 -0.2117 0.6473 -0.3693 + 82THR HB 1340 8.912 6.255 11.469 -0.8912 -0.8730 -0.8411 + 82THR OG1 1341 8.976 6.318 11.280 0.2132 0.1673 -0.7586 + 82THR HG1 1342 8.884 6.347 11.273 -0.3847 -1.6062 -0.2999 + 82THR CG2 1343 9.134 6.275 11.454 -0.2506 -0.2541 0.2758 + 82THR HG21 1344 9.219 6.248 11.388 -0.1015 -0.0383 0.3803 + 82THR HG22 1345 9.157 6.217 11.546 -0.5015 0.0307 0.5176 + 82THR HG23 1346 9.135 6.384 11.478 0.9373 -0.3848 0.8422 + 82THR C 1347 8.858 6.046 11.333 0.1180 0.0002 0.3243 + 82THR O 1348 8.791 6.012 11.430 -0.3236 -0.0719 -0.0143 + 83GLU N 1349 8.811 6.041 11.207 -0.1776 -0.4345 0.4555 + 83GLU HN 1350 8.865 6.079 11.133 -0.1813 1.5580 1.4625 + 83GLU CA 1351 8.681 5.990 11.173 0.0684 -0.4655 -0.4774 + 83GLU HA 1352 8.615 6.038 11.244 0.7984 -0.1918 0.0199 + 83GLU CB 1353 8.655 6.046 11.032 0.1184 0.2248 -0.2156 + 83GLU HB1 1354 8.705 5.986 10.953 -0.8765 0.9840 -1.4217 + 83GLU HB2 1355 8.697 6.149 11.032 -1.0447 0.6925 -1.3016 + 83GLU CG 1356 8.507 6.074 11.004 -0.0441 -0.5444 -0.1171 + 83GLU HG1 1357 8.502 6.139 10.914 -1.0475 -1.2425 -0.5685 + 83GLU HG2 1358 8.452 6.123 11.087 0.1086 -0.9707 0.2452 + 83GLU CD 1359 8.440 5.940 10.976 -0.2080 -0.5576 0.3339 + 83GLU OE1 1360 8.493 5.859 10.895 -0.5550 0.0905 -0.5370 + 83GLU OE2 1361 8.338 5.915 11.046 -0.1425 -0.7684 0.3722 + 83GLU C 1362 8.670 5.844 11.199 0.2120 -0.4340 -0.2636 + 83GLU O 1363 8.571 5.798 11.257 -0.0413 0.5007 0.0760 + 84LEU N 1364 8.771 5.762 11.167 0.9618 0.3589 0.0687 + 84LEU HN 1365 8.851 5.801 11.123 0.7374 -0.0495 -0.6924 + 84LEU CA 1366 8.799 5.629 11.213 -0.1701 0.1813 0.2528 + 84LEU HA 1367 8.718 5.570 11.173 -0.8497 0.3155 1.4404 + 84LEU CB 1368 8.932 5.575 11.159 -0.3291 0.1138 -0.0649 + 84LEU HB1 1369 9.019 5.633 11.197 -0.4319 0.4538 -0.3509 + 84LEU HB2 1370 8.920 5.591 11.050 -1.0830 0.0129 0.0041 + 84LEU CG 1371 8.960 5.430 11.200 0.1362 0.0448 -0.6202 + 84LEU HG 1372 8.952 5.427 11.311 -1.4176 -0.0563 -0.7321 + 84LEU CD1 1373 8.849 5.337 11.149 -0.3938 0.1882 0.2721 + 84LEU HD11 1374 8.752 5.354 11.200 -0.0003 0.6506 0.8527 + 84LEU HD12 1375 8.838 5.362 11.041 -1.4949 -0.4842 0.2169 + 84LEU HD13 1376 8.874 5.230 11.167 -0.5411 0.3441 1.4057 + 84LEU CD2 1377 9.098 5.381 11.153 -0.0900 -0.8469 -0.3338 + 84LEU HD21 1378 9.113 5.370 11.044 -0.5171 -0.0781 -0.4730 + 84LEU HD22 1379 9.179 5.436 11.205 1.0320 -2.1090 -0.7252 + 84LEU HD23 1380 9.120 5.277 11.186 -0.3630 -0.4062 1.2690 + 84LEU C 1381 8.789 5.617 11.361 -0.5775 0.0331 0.2179 + 84LEU O 1382 8.723 5.529 11.414 -0.0720 -0.2738 0.3409 + 85LEU N 1383 8.857 5.707 11.435 -0.2868 0.5500 -0.6734 + 85LEU HN 1384 8.914 5.774 11.388 0.3164 0.7683 0.3665 + 85LEU CA 1385 8.866 5.712 11.578 -0.1618 0.2129 -0.6624 + 85LEU HA 1386 8.904 5.615 11.607 -2.0850 -0.9420 -1.9789 + 85LEU CB 1387 8.968 5.811 11.634 -0.3163 -0.2010 0.3607 + 85LEU HB1 1388 8.951 5.909 11.584 -3.2648 -1.2822 -0.7179 + 85LEU HB2 1389 9.071 5.774 11.611 -0.3534 -0.0445 -0.0167 + 85LEU CG 1390 8.964 5.844 11.784 -0.2134 0.6413 0.1898 + 85LEU HG 1391 8.870 5.894 11.816 -0.4829 1.2415 -1.5227 + 85LEU CD1 1392 9.071 5.950 11.816 0.6125 0.0577 -0.7050 + 85LEU HD11 1393 9.170 5.918 11.776 0.5939 -0.7854 -0.0868 + 85LEU HD12 1394 9.043 6.039 11.756 0.7182 -0.3753 -1.4020 + 85LEU HD13 1395 9.084 5.975 11.923 0.0258 -0.2485 -0.5516 + 85LEU CD2 1396 8.976 5.716 11.869 -0.3252 0.3193 -0.2846 + 85LEU HD21 1397 9.074 5.668 11.847 -0.5266 0.2205 -0.9816 + 85LEU HD22 1398 8.981 5.743 11.977 -2.3483 -0.7816 0.0744 + 85LEU HD23 1399 8.889 5.648 11.856 0.1853 -0.3726 -0.0557 + 85LEU C 1400 8.732 5.730 11.642 0.0496 0.0620 -0.1845 + 85LEU O 1401 8.690 5.650 11.726 -0.0889 -0.2174 -0.5231 + 86LYS N 1402 8.660 5.833 11.594 0.0209 -0.1705 -0.6556 + 86LYS HN 1403 8.707 5.896 11.533 2.1906 0.4207 1.5897 + 86LYS CA 1404 8.525 5.856 11.634 0.1089 -0.6171 -0.1219 + 86LYS HA 1405 8.524 5.870 11.741 -0.5037 1.4070 -0.3848 + 86LYS CB 1406 8.472 5.988 11.576 0.2641 -0.6708 -0.3854 + 86LYS HB1 1407 8.549 6.061 11.610 1.0007 -0.5525 -2.2574 + 86LYS HB2 1408 8.474 5.992 11.464 1.6601 -1.1883 -0.3857 + 86LYS CG 1409 8.331 6.009 11.631 0.3312 -0.1961 -0.3920 + 86LYS HG1 1410 8.257 5.931 11.600 1.1055 -0.5160 -1.4654 + 86LYS HG2 1411 8.334 6.002 11.742 -1.3373 0.0110 -0.3303 + 86LYS CD 1412 8.269 6.140 11.583 0.2903 -0.1218 -0.1210 + 86LYS HD1 1413 8.332 6.225 11.620 -1.0612 -0.1543 2.2970 + 86LYS HD2 1414 8.175 6.158 11.640 0.3993 -1.4285 0.4533 + 86LYS CE 1415 8.244 6.167 11.435 0.2678 0.0379 -0.0968 + 86LYS HE1 1416 8.193 6.265 11.420 -0.0151 0.0139 0.7612 + 86LYS HE2 1417 8.340 6.183 11.382 1.2984 0.4937 1.8856 + 86LYS NZ 1418 8.159 6.061 11.376 -0.0844 0.4253 -0.2720 + 86LYS HZ1 1419 8.067 6.063 11.426 0.5978 -1.3129 1.0517 + 86LYS HZ2 1420 8.196 5.964 11.382 -1.5504 -0.0443 1.7528 + 86LYS HZ3 1421 8.153 6.073 11.273 -0.1168 0.4125 -0.2767 + 86LYS C 1422 8.435 5.739 11.616 -0.3162 -0.3473 0.2780 + 86LYS O 1423 8.349 5.707 11.698 -0.1993 -0.3109 0.4172 + 87PHE N 1424 8.457 5.660 11.510 -0.0338 -0.0975 0.1488 + 87PHE HN 1425 8.535 5.675 11.449 -0.8191 2.2579 -0.2398 + 87PHE CA 1426 8.370 5.551 11.479 -0.0016 -0.1266 0.1514 + 87PHE HA 1427 8.272 5.585 11.509 0.0228 0.1952 -0.1198 + 87PHE CB 1428 8.374 5.533 11.326 -0.0334 -0.0366 0.1395 + 87PHE HB1 1429 8.456 5.463 11.301 0.6285 0.7328 0.1674 + 87PHE HB2 1430 8.395 5.626 11.268 0.3935 0.3646 0.9320 + 87PHE CG 1431 8.237 5.492 11.283 0.0619 0.0240 -0.2243 + 87PHE CD1 1432 8.131 5.580 11.295 0.3075 0.2517 0.2318 + 87PHE HD1 1433 8.144 5.683 11.326 -1.2982 0.2776 0.8069 + 87PHE CE1 1434 8.005 5.526 11.286 0.4687 -0.0101 -0.4841 + 87PHE HE1 1435 7.926 5.598 11.302 0.0115 -0.1652 -2.0342 + 87PHE CZ 1436 7.981 5.396 11.250 0.1070 0.0101 -0.3418 + 87PHE HZ 1437 7.879 5.361 11.238 0.4574 -0.0644 -3.1672 + 87PHE CD2 1438 8.215 5.363 11.243 -0.0373 -0.0426 0.0561 + 87PHE HD2 1439 8.299 5.296 11.234 0.6170 0.7182 0.4970 + 87PHE CE2 1440 8.088 5.315 11.220 0.0385 -0.1246 -0.2148 + 87PHE HE2 1441 8.087 5.208 11.207 -0.8908 0.1271 -2.1521 + 87PHE C 1442 8.399 5.426 11.555 0.1245 0.1228 0.5095 + 87PHE O 1443 8.310 5.357 11.604 -0.2534 0.2940 0.0569 + 88VAL N 1444 8.524 5.390 11.589 0.4966 0.4933 -0.4321 + 88VAL HN 1445 8.605 5.438 11.558 0.5215 0.2657 -0.6964 + 88VAL CA 1446 8.547 5.296 11.695 -0.0219 0.3418 -0.4569 + 88VAL HA 1447 8.476 5.219 11.670 -0.6493 1.4275 -2.0506 + 88VAL CB 1448 8.678 5.226 11.711 -0.1099 0.2913 0.0945 + 88VAL HB 1449 8.688 5.182 11.813 -3.8232 0.6383 0.6319 + 88VAL CG1 1450 8.684 5.103 11.619 0.2990 -0.1262 0.6843 + 88VAL HG11 1451 8.686 5.131 11.511 -1.7034 1.3933 1.0370 + 88VAL HG12 1452 8.769 5.034 11.642 0.4197 -0.3965 -0.5144 + 88VAL HG13 1453 8.594 5.038 11.631 0.3700 -0.1843 0.9129 + 88VAL CG2 1454 8.790 5.330 11.698 0.6625 -0.5086 0.3402 + 88VAL HG21 1455 8.885 5.275 11.714 -0.6070 -3.2782 -1.4937 + 88VAL HG22 1456 8.789 5.368 11.594 -1.3476 -1.0601 0.1642 + 88VAL HG23 1457 8.791 5.416 11.769 0.8664 -0.7860 0.6700 + 88VAL C 1458 8.501 5.343 11.829 0.5721 -0.3425 -0.0050 + 88VAL O 1459 8.438 5.265 11.899 0.5679 -0.4457 -0.1332 + 89LEU N 1460 8.528 5.467 11.873 -0.0475 -0.1970 -0.0344 + 89LEU HN 1461 8.590 5.526 11.821 -0.4019 -0.2884 -0.5646 + 89LEU CA 1462 8.476 5.507 12.000 0.4633 -0.0307 0.1276 + 89LEU HA 1463 8.508 5.427 12.066 -1.3431 0.4280 1.5775 + 89LEU CB 1464 8.550 5.632 12.051 1.0135 -0.1609 -0.3300 + 89LEU HB1 1465 8.652 5.641 12.010 0.7943 -1.9561 -1.2946 + 89LEU HB2 1466 8.502 5.723 12.010 1.2518 0.6569 1.2150 + 89LEU CG 1467 8.565 5.638 12.204 -0.5599 -0.5725 -0.1608 + 89LEU HG 1468 8.612 5.734 12.232 -0.4502 -0.6229 -0.1724 + 89LEU CD1 1469 8.442 5.634 12.296 -0.1499 0.2511 0.4245 + 89LEU HD11 1470 8.370 5.707 12.253 0.4623 -0.4368 -1.7666 + 89LEU HD12 1471 8.393 5.535 12.303 1.4949 -0.3891 2.8549 + 89LEU HD13 1472 8.471 5.660 12.401 1.4341 -0.0008 0.0445 + 89LEU CD2 1473 8.667 5.531 12.247 0.1542 0.1508 -0.0552 + 89LEU HD21 1474 8.769 5.570 12.230 0.2652 0.0779 0.4188 + 89LEU HD22 1475 8.658 5.501 12.354 0.4876 -2.1275 -0.6811 + 89LEU HD23 1476 8.663 5.441 12.183 -0.8540 -0.5558 0.9876 + 89LEU C 1477 8.327 5.513 12.008 0.4734 0.0959 0.1635 + 89LEU O 1478 8.264 5.470 12.104 0.3823 -0.1118 0.0135 + 90GLN N 1479 8.261 5.562 11.902 0.2298 -0.5247 0.0287 + 90GLN HN 1480 8.308 5.603 11.824 -0.7301 -1.2290 -0.9233 + 90GLN CA 1481 8.119 5.557 11.889 0.2543 0.0291 -0.4743 + 90GLN HA 1482 8.077 5.600 11.979 3.4241 -2.5336 2.2379 + 90GLN CB 1483 8.083 5.633 11.761 0.2017 0.2447 -0.3362 + 90GLN HB1 1484 8.125 5.736 11.767 -0.8996 0.5933 1.4345 + 90GLN HB2 1485 8.137 5.579 11.680 0.5342 0.4747 -0.2606 + 90GLN CG 1486 7.936 5.629 11.716 0.3757 -0.8301 -0.8194 + 90GLN HG1 1487 7.902 5.529 11.682 -2.5834 -0.0648 -0.0803 + 90GLN HG2 1488 7.872 5.668 11.798 -2.4624 0.2509 -3.5293 + 90GLN CD 1489 7.926 5.723 11.597 -0.3967 0.0770 -0.0282 + 90GLN OE1 1490 8.025 5.773 11.543 0.1656 -0.3489 0.6094 + 90GLN NE2 1491 7.799 5.764 11.570 -0.2099 0.4875 -0.3086 + 90GLN HE21 1492 7.772 5.835 11.506 -0.2175 0.8102 0.0625 + 90GLN HE22 1493 7.732 5.740 11.640 -2.8561 -0.6614 -3.1895 + 90GLN C 1494 8.060 5.420 11.894 0.1957 0.0761 0.2012 + 90GLN O 1495 7.958 5.395 11.958 0.4711 -0.2442 0.5108 + 91SER N 1496 8.122 5.322 11.826 -0.2240 0.0085 -0.0839 + 91SER HN 1497 8.213 5.339 11.790 -0.1849 0.3223 0.1594 + 91SER CA 1498 8.078 5.187 11.839 0.3580 -0.1714 0.0147 + 91SER HA 1499 7.970 5.185 11.831 0.5382 -0.2419 -2.5138 + 91SER CB 1500 8.126 5.094 11.727 0.1855 -0.0380 -0.1705 + 91SER HB1 1501 8.234 5.066 11.735 0.5068 1.0691 -0.6177 + 91SER HB2 1502 8.113 5.150 11.632 -0.9701 1.1687 0.7026 + 91SER OG 1503 8.045 4.978 11.718 0.3425 -0.1688 0.0567 + 91SER HG1 1504 8.032 4.951 11.809 -0.9434 -0.6396 -0.2522 + 91SER C 1505 8.111 5.115 11.966 -0.1076 0.1077 0.2939 + 91SER O 1506 8.033 5.033 12.013 0.0363 -0.3673 -0.2868 + 92ILE N 1507 8.227 5.146 12.028 0.0635 -0.0845 0.0741 + 92ILE HN 1508 8.304 5.202 11.997 -0.4529 0.4244 -0.2989 + 92ILE CA 1509 8.261 5.083 12.151 0.3686 0.0227 0.0461 + 92ILE HA 1510 8.243 4.978 12.134 1.4551 -0.4553 1.8046 + 92ILE CB 1511 8.408 5.103 12.172 0.4057 0.0412 -0.1785 + 92ILE HB 1512 8.463 5.094 12.076 0.5063 -1.5694 0.0388 + 92ILE CG2 1513 8.454 5.235 12.238 -0.2364 0.2621 -0.1791 + 92ILE HG21 1514 8.441 5.234 12.348 -0.0013 -2.2838 -0.1527 + 92ILE HG22 1515 8.395 5.319 12.196 -0.0870 0.6109 0.3221 + 92ILE HG23 1516 8.562 5.251 12.217 -0.0699 -0.6965 -0.1022 + 92ILE CG1 1517 8.461 4.984 12.254 0.2425 -0.4177 -0.7604 + 92ILE HG11 1518 8.418 4.889 12.215 -0.5666 -0.3249 -0.0578 + 92ILE HG12 1519 8.418 4.991 12.356 1.1988 -0.3758 -0.3540 + 92ILE CD 1520 8.614 4.982 12.262 0.2321 0.1426 -0.3150 + 92ILE HD1 1521 8.657 5.076 12.304 -0.2786 0.0703 0.3669 + 92ILE HD2 1522 8.646 4.976 12.156 -0.3117 0.2700 -0.4836 + 92ILE HD3 1523 8.659 4.903 12.326 -0.3313 0.4889 0.5163 + 92ILE C 1524 8.182 5.124 12.270 0.2806 0.4178 -0.1476 + 92ILE O 1525 8.143 5.043 12.354 0.4831 0.1770 -0.2811 + 93LYS N 1526 8.148 5.254 12.283 0.0793 0.3656 -0.1631 + 93LYS HN 1527 8.201 5.321 12.233 -1.7472 2.8118 1.1758 + 93LYS CA 1528 8.072 5.295 12.397 0.0375 -0.1923 0.0166 + 93LYS HA 1529 8.104 5.239 12.484 0.2498 -0.9128 -0.5310 + 93LYS CB 1530 8.085 5.445 12.426 0.0048 -0.1163 -0.3715 + 93LYS HB1 1531 8.190 5.463 12.459 -0.3696 1.7406 -0.1840 + 93LYS HB2 1532 8.025 5.479 12.514 0.8397 0.7556 -0.1303 + 93LYS CG 1533 8.054 5.543 12.313 0.4153 0.2849 -0.1274 + 93LYS HG1 1534 8.141 5.613 12.310 0.4549 0.1848 -1.2851 + 93LYS HG2 1535 8.054 5.484 12.219 -1.0434 1.1711 -0.7005 + 93LYS CD 1536 7.917 5.610 12.329 0.0520 -0.4478 -0.1343 + 93LYS HD1 1537 7.844 5.528 12.319 -0.3934 0.1225 -1.6201 + 93LYS HD2 1538 7.902 5.648 12.432 0.7264 -2.8201 0.8572 + 93LYS CE 1539 7.886 5.723 12.230 0.2643 0.4014 0.7758 + 93LYS HE1 1540 7.939 5.814 12.265 -0.0358 1.2582 -1.0234 + 93LYS HE2 1541 7.929 5.692 12.133 0.9351 -1.0170 1.5199 + 93LYS NZ 1542 7.741 5.748 12.226 0.3034 0.5069 0.1440 + 93LYS HZ1 1543 7.716 5.811 12.147 0.5726 1.2315 0.6389 + 93LYS HZ2 1544 7.700 5.780 12.316 0.4565 -1.8998 1.0788 + 93LYS HZ3 1545 7.697 5.657 12.200 -1.1305 0.2928 3.2038 + 93LYS C 1546 7.926 5.265 12.385 0.1613 -0.6987 -0.2398 + 93LYS O 1547 7.857 5.263 12.487 0.2704 0.1761 -0.1484 + 94SER N 1548 7.875 5.256 12.261 -0.6197 0.3466 0.0016 + 94SER HN 1549 7.930 5.293 12.186 -2.7892 2.2944 -0.6229 + 94SER CA 1550 7.743 5.208 12.234 -0.4560 0.1825 -0.4977 + 94SER HA 1551 7.666 5.271 12.275 0.5348 0.2690 1.2384 + 94SER CB 1552 7.726 5.212 12.081 -0.1422 -0.7409 -0.5566 + 94SER HB1 1553 7.757 5.315 12.052 -0.1131 -0.2147 1.3086 + 94SER HB2 1554 7.797 5.143 12.032 1.0883 0.8958 -1.1167 + 94SER OG 1555 7.595 5.182 12.035 -0.2330 -0.6577 -0.3545 + 94SER HG1 1556 7.561 5.268 12.009 3.0682 0.1486 -2.0904 + 94SER C 1557 7.714 5.074 12.292 0.1265 0.3226 0.1356 + 94SER O 1558 7.615 5.054 12.362 0.1016 0.2184 0.0687 + 95TYR N 1559 7.802 4.976 12.267 -0.3398 -0.0106 -0.1683 + 95TYR HN 1560 7.882 4.983 12.208 -0.0767 2.5575 0.4883 + 95TYR CA 1561 7.786 4.848 12.329 0.2168 0.1932 0.3937 + 95TYR HA 1562 7.683 4.834 12.357 0.5317 -0.3738 1.2667 + 95TYR CB 1563 7.804 4.739 12.221 -0.1244 -0.2113 0.7465 + 95TYR HB1 1564 7.745 4.770 12.132 -0.2708 0.6546 1.1449 + 95TYR HB2 1565 7.752 4.648 12.259 -0.5896 0.3133 1.3672 + 95TYR CG 1566 7.936 4.691 12.171 -0.6650 -0.8208 -0.0867 + 95TYR CD1 1567 7.935 4.596 12.071 -0.9303 0.0132 -0.8802 + 95TYR HD1 1568 7.840 4.570 12.027 -0.6676 -2.0078 -0.2661 + 95TYR CE1 1569 8.048 4.521 12.046 -0.5070 0.3384 0.0157 + 95TYR HE1 1570 8.051 4.441 11.973 -1.0302 -0.0741 0.4493 + 95TYR CZ 1571 8.167 4.555 12.106 -0.4177 -0.2431 0.1514 + 95TYR OH 1572 8.283 4.483 12.073 -0.3314 -0.0949 0.1278 + 95TYR HH 1573 8.251 4.412 12.016 -0.7828 -0.8237 1.2836 + 95TYR CD2 1574 8.053 4.724 12.234 -0.6141 0.2170 -0.7422 + 95TYR HD2 1575 8.063 4.785 12.322 -4.2608 -0.0196 -0.1860 + 95TYR CE2 1576 8.169 4.661 12.194 -0.5560 -0.1655 0.0669 + 95TYR HE2 1577 8.260 4.687 12.246 -1.3296 -2.2883 2.5458 + 95TYR C 1578 7.854 4.836 12.461 0.3731 -0.3122 0.2707 + 95TYR O 1579 7.831 4.735 12.527 0.0984 -0.7346 -0.4602 + 96ALA N 1580 7.927 4.937 12.511 0.2446 -0.2429 0.3124 + 96ALA HN 1581 7.960 5.011 12.453 -1.6302 -1.0871 -1.8317 + 96ALA CA 1582 7.974 4.940 12.646 0.2769 -0.0157 0.3056 + 96ALA HA 1583 8.028 4.852 12.680 -1.6676 -0.1920 2.9890 + 96ALA CB 1584 8.081 5.048 12.674 0.0434 0.3571 -0.2412 + 96ALA HB1 1585 8.133 5.037 12.771 -0.0367 -0.7208 -0.3166 + 96ALA HB2 1586 8.154 5.047 12.591 0.0335 -0.9314 -0.2454 + 96ALA HB3 1587 8.033 5.148 12.670 -0.4980 0.0898 -0.5074 + 96ALA C 1588 7.866 4.958 12.748 -0.2253 -0.2920 -0.1806 + 96ALA O 1589 7.860 4.896 12.854 0.4275 0.5355 0.3426 + 97ARG N 1590 7.768 5.044 12.716 -0.1910 -0.0441 0.3908 + 97ARG HN 1591 7.778 5.106 12.639 -1.1749 -0.1359 0.1869 + 97ARG CA 1592 7.671 5.085 12.813 -0.2652 -0.2096 0.3962 + 97ARG HA 1593 7.712 5.085 12.913 1.4557 0.5174 -0.3067 + 97ARG CB 1594 7.607 5.220 12.778 0.2582 -0.1521 -0.3756 + 97ARG HB1 1595 7.508 5.201 12.730 0.8890 0.0581 -1.7433 + 97ARG HB2 1596 7.669 5.258 12.694 0.1394 0.0538 -0.3691 + 97ARG CG 1597 7.611 5.320 12.893 -0.0769 -0.7954 0.1982 + 97ARG HG1 1598 7.711 5.320 12.942 1.3446 -1.0321 -2.7341 + 97ARG HG2 1599 7.595 5.423 12.853 0.7735 0.1327 2.1823 + 97ARG CD 1600 7.510 5.284 13.003 0.0842 -0.5452 0.4324 + 97ARG HD1 1601 7.412 5.248 12.963 0.6425 -0.6776 -0.8432 + 97ARG HD2 1602 7.544 5.206 13.075 -0.7498 -1.9928 -0.7190 + 97ARG NE 1603 7.485 5.400 13.092 0.3587 -0.1125 -0.0593 + 97ARG HE 1604 7.510 5.402 13.189 -0.6641 -1.2435 0.2243 + 97ARG CZ 1605 7.425 5.517 13.056 0.1531 -0.3228 -0.3973 + 97ARG NH1 1606 7.364 5.527 12.934 0.3356 0.3192 -0.4324 + 97ARG HH11 1607 7.328 5.617 12.910 -1.0579 -0.1086 0.0355 + 97ARG HH12 1608 7.376 5.457 12.863 -0.6743 -0.4613 0.1559 + 97ARG NH2 1609 7.420 5.624 13.141 -0.0781 -0.2776 -0.4653 + 97ARG HH21 1610 7.386 5.710 13.103 -0.1048 -0.9457 -1.9720 + 97ARG HH22 1611 7.484 5.625 13.218 -1.2271 -1.0762 0.5116 + 97ARG C 1612 7.562 4.985 12.827 -0.6179 0.1431 0.1307 + 97ARG O 1613 7.491 4.978 12.927 -0.6043 -0.2621 0.1093 + 98SER N 1614 7.547 4.893 12.729 0.7892 -0.4976 0.5164 + 98SER HN 1615 7.613 4.896 12.654 3.5043 1.5105 2.9131 + 98SER CA 1616 7.477 4.770 12.746 -0.0579 -0.0400 0.3645 + 98SER HA 1617 7.406 4.785 12.826 0.6311 -0.8678 1.1300 + 98SER CB 1618 7.403 4.740 12.615 -0.3836 0.3206 0.4655 + 98SER HB1 1619 7.339 4.650 12.618 -0.4399 0.4097 1.8327 + 98SER HB2 1620 7.332 4.823 12.593 -0.4390 -0.3227 -1.8076 + 98SER OG 1621 7.491 4.734 12.504 -0.1374 -0.1070 0.6845 + 98SER HG1 1622 7.437 4.734 12.425 3.3053 0.9099 -1.7002 + 98SER C 1623 7.562 4.652 12.780 0.1209 0.0655 0.2707 + 98SER O 1624 7.517 4.538 12.786 0.4727 -0.0563 0.5391 + 99LYS N 1625 7.688 4.681 12.819 0.0975 0.1816 0.2663 + 99LYS HN 1626 7.732 4.768 12.799 -0.7496 0.1266 -1.9329 + 99LYS CA 1627 7.767 4.593 12.899 0.3346 0.5121 0.3955 + 99LYS HA 1628 7.709 4.512 12.940 -0.2426 2.1185 2.8139 + 99LYS CB 1629 7.885 4.533 12.821 0.1872 0.1490 0.4513 + 99LYS HB1 1630 7.951 4.484 12.896 -1.0182 0.8763 2.0127 + 99LYS HB2 1631 7.934 4.617 12.768 -0.6178 1.3108 1.5417 + 99LYS CG 1632 7.835 4.420 12.730 0.2626 0.4613 0.0256 + 99LYS HG1 1633 7.771 4.350 12.788 -1.4466 1.8714 -0.1398 + 99LYS HG2 1634 7.764 4.473 12.662 1.8522 0.8795 -1.3070 + 99LYS CD 1635 7.943 4.340 12.658 -0.1690 -0.4436 0.3912 + 99LYS HD1 1636 8.021 4.308 12.730 -1.7805 -2.9326 1.0722 + 99LYS HD2 1637 7.990 4.403 12.580 1.7461 1.2721 2.9675 + 99LYS CE 1638 7.872 4.219 12.594 -0.3571 -0.2473 0.2228 + 99LYS HE1 1639 7.948 4.153 12.548 -0.9275 -0.4217 -0.4694 + 99LYS HE2 1640 7.815 4.160 12.669 1.0913 0.1996 1.6968 + 99LYS NZ 1641 7.778 4.261 12.489 -0.2040 0.1597 0.2483 + 99LYS HZ1 1642 7.824 4.336 12.434 0.7278 -0.7721 -0.2572 + 99LYS HZ2 1643 7.767 4.178 12.427 -0.0335 0.5852 -0.3568 + 99LYS HZ3 1644 7.684 4.292 12.520 -0.1661 0.1838 0.3415 + 99LYS C 1645 7.803 4.668 13.023 -0.1268 0.6770 0.4333 + 99LYS O 1646 7.907 4.636 13.082 -0.2089 -0.1534 0.1302 + 100ARG N 1647 7.717 4.757 13.073 -0.4043 0.8821 -0.4224 + 100ARG HN 1648 7.635 4.775 13.018 -0.3557 1.2478 -0.3797 + 100ARG CA 1649 7.717 4.813 13.205 -0.3943 0.6612 -0.3292 + 100ARG HA 1650 7.669 4.908 13.185 1.3591 1.5682 -0.2595 + 100ARG CB 1651 7.627 4.734 13.302 -0.2022 -0.1871 -0.8438 + 100ARG HB1 1652 7.619 4.806 13.386 2.7542 0.1630 -0.8447 + 100ARG HB2 1653 7.676 4.640 13.334 -0.2441 0.4422 1.0655 + 100ARG CG 1654 7.490 4.694 13.246 -0.7343 0.0089 0.3245 + 100ARG HG1 1655 7.439 4.789 13.219 -1.3481 -0.2206 0.6819 + 100ARG HG2 1656 7.495 4.637 13.151 1.2945 -0.4263 0.6993 + 100ARG CD 1657 7.410 4.607 13.344 -0.2159 -0.3139 0.4611 + 100ARG HD1 1658 7.464 4.512 13.362 0.8308 0.1462 -0.1935 + 100ARG HD2 1659 7.311 4.577 13.303 -0.7832 -0.0471 1.6275 + 100ARG NE 1660 7.394 4.680 13.473 -0.4220 0.3927 0.0371 + 100ARG HE 1661 7.464 4.667 13.543 -0.8614 0.3971 0.4686 + 100ARG CZ 1662 7.292 4.764 13.506 -0.1666 0.6826 0.1076 + 100ARG NH1 1663 7.319 4.868 13.590 0.3325 0.7904 -0.1845 + 100ARG HH11 1664 7.404 4.869 13.642 0.4304 -1.7424 -0.3045 + 100ARG HH12 1665 7.240 4.929 13.601 0.0805 0.6385 -1.2215 + 100ARG NH2 1666 7.175 4.776 13.437 -0.0395 0.0138 -0.2116 + 100ARG HH21 1667 7.189 4.758 13.339 -2.4965 -2.5656 -0.1279 + 100ARG HH22 1668 7.106 4.845 13.459 1.2202 1.4044 -0.6335 + 100ARG C 1669 7.852 4.850 13.254 -0.1308 -0.2621 -0.3797 + 100ARG O 1670 7.876 4.833 13.374 -0.1980 -0.0371 -0.3346 + 101ALA N 1671 7.938 4.907 13.168 0.0741 0.2043 0.1312 + 101ALA HN 1672 7.904 4.922 13.075 1.5845 0.1162 -0.4308 + 101ALA CA 1673 8.072 4.938 13.205 0.1878 -0.1759 0.0424 + 101ALA HA 1674 8.097 4.878 13.291 1.2803 0.1355 -0.0466 + 101ALA CB 1675 8.176 4.921 13.093 0.3353 0.2154 0.1089 + 101ALA HB1 1676 8.207 5.016 13.044 -0.8370 0.1865 -0.6801 + 101ALA HB2 1677 8.125 4.860 13.016 1.2373 -0.1788 -0.1805 + 101ALA HB3 1678 8.265 4.871 13.137 0.7124 1.3290 0.6203 + 101ALA C 1679 8.083 5.078 13.257 -0.1625 -0.1306 -0.0145 + 101ALA O 1680 8.030 5.175 13.204 -0.1009 -0.2471 -0.2795 + 102VAL N 1681 8.150 5.102 13.371 -0.2621 0.0296 0.0217 + 102VAL HN 1682 8.192 5.023 13.416 2.2069 1.2864 -0.0671 + 102VAL CA 1683 8.155 5.227 13.439 0.5896 -0.1386 0.2562 + 102VAL HA 1684 8.063 5.282 13.426 -0.0555 -0.8006 1.9593 + 102VAL CB 1685 8.176 5.217 13.587 0.7316 -0.4091 0.2207 + 102VAL HB 1686 8.170 5.313 13.643 -1.8059 0.3730 -1.3833 + 102VAL CG1 1687 8.058 5.133 13.638 -0.0425 0.0222 -0.8724 + 102VAL HG11 1688 7.965 5.180 13.598 -1.6412 -1.4695 1.0618 + 102VAL HG12 1689 8.053 5.133 13.749 -2.2965 -0.3132 -0.9549 + 102VAL HG13 1690 8.062 5.028 13.602 0.5265 -0.9454 2.0081 + 102VAL CG2 1691 8.314 5.156 13.621 0.5069 -1.1489 -0.2012 + 102VAL HG21 1692 8.393 5.232 13.603 1.1796 -1.4057 1.6766 + 102VAL HG22 1693 8.335 5.064 13.561 0.3748 -0.1398 -1.8171 + 102VAL HG23 1694 8.316 5.125 13.727 -0.8151 2.8423 0.9754 + 102VAL C 1695 8.257 5.318 13.380 -0.0479 0.2516 -0.2280 + 102VAL O 1696 8.236 5.439 13.383 -0.0933 0.2402 -0.2824 + 103PHE N 1697 8.364 5.262 13.320 0.0377 0.1962 -0.0381 + 103PHE HN 1698 8.376 5.166 13.341 0.2354 0.3823 0.7026 + 103PHE CA 1699 8.459 5.319 13.229 0.2557 -0.0574 0.0322 + 103PHE HA 1700 8.413 5.410 13.196 -0.2624 -0.3705 -0.1218 + 103PHE CB 1701 8.593 5.359 13.292 0.1778 0.2669 -0.0148 + 103PHE HB1 1702 8.562 5.441 13.361 -0.5166 0.3837 -0.4743 + 103PHE HB2 1703 8.666 5.401 13.218 0.4803 0.6456 0.4922 + 103PHE CG 1704 8.662 5.252 13.369 -0.2532 0.2846 0.3963 + 103PHE CD1 1705 8.741 5.292 13.475 0.1465 -0.2024 0.2809 + 103PHE HD1 1706 8.748 5.399 13.487 0.1669 -0.2026 0.2907 + 103PHE CE1 1707 8.822 5.202 13.540 -0.3847 -0.4157 0.6505 + 103PHE HE1 1708 8.886 5.234 13.620 -0.7787 -0.0379 0.8190 + 103PHE CZ 1709 8.832 5.071 13.499 0.5238 -0.2191 0.2427 + 103PHE HZ 1710 8.898 4.998 13.545 -1.1274 -1.3341 0.8574 + 103PHE CD2 1711 8.673 5.122 13.326 0.1087 0.3394 0.3158 + 103PHE HD2 1712 8.639 5.083 13.231 -0.9687 1.4398 0.2513 + 103PHE CE2 1713 8.759 5.035 13.389 -0.0499 0.2807 0.4476 + 103PHE HE2 1714 8.779 4.935 13.353 3.5193 1.6031 -1.3248 + 103PHE C 1715 8.473 5.241 13.103 -0.2717 -0.0604 -0.0219 + 103PHE O 1716 8.449 5.120 13.101 0.1768 -0.1434 -0.4988 + 104VAL N 1717 8.525 5.308 12.999 0.2624 0.0568 0.3225 + 104VAL HN 1718 8.514 5.407 12.997 -2.9904 -0.2880 0.2894 + 104VAL CA 1719 8.609 5.243 12.903 0.2611 0.6026 -0.0522 + 104VAL HA 1720 8.607 5.135 12.905 -2.1102 0.6571 0.6393 + 104VAL CB 1721 8.579 5.265 12.757 -0.0342 -0.0695 -0.0947 + 104VAL HB 1722 8.648 5.205 12.695 -0.6795 -1.2165 0.2978 + 104VAL CG1 1723 8.433 5.227 12.729 -0.1193 -0.1709 0.4719 + 104VAL HG11 1724 8.422 5.184 12.627 -0.3949 -0.2441 0.5321 + 104VAL HG12 1725 8.395 5.153 12.803 -0.6306 1.2968 1.6884 + 104VAL HG13 1726 8.366 5.316 12.740 1.0699 0.8761 -0.8012 + 104VAL CG2 1727 8.586 5.416 12.729 -0.7112 -0.0244 -0.0053 + 104VAL HG21 1728 8.541 5.438 12.630 -3.1492 -0.4590 1.0038 + 104VAL HG22 1729 8.530 5.481 12.800 -1.0230 0.4122 -0.6325 + 104VAL HG23 1730 8.692 5.445 12.710 0.0960 0.8122 5.6266 + 104VAL C 1731 8.739 5.305 12.942 0.4460 -0.0373 0.3276 + 104VAL O 1732 8.739 5.427 12.953 0.1623 -0.0490 0.5074 + 105THR N 1733 8.843 5.225 12.970 0.3498 -0.1608 0.3292 + 105THR HN 1734 8.842 5.125 12.977 0.9700 -0.2535 -0.8749 + 105THR CA 1735 8.975 5.277 12.986 0.1102 0.4511 0.2340 + 105THR HA 1736 8.974 5.385 12.973 0.9463 0.4150 -0.1627 + 105THR CB 1737 9.045 5.239 13.113 -0.0100 -0.1232 0.1307 + 105THR HB 1738 9.156 5.240 13.105 0.0229 -0.3634 0.5469 + 105THR OG1 1739 9.007 5.110 13.159 -0.0394 0.0036 0.4549 + 105THR HG1 1740 8.999 5.110 13.255 -2.2816 -0.9480 0.2631 + 105THR CG2 1741 9.019 5.341 13.225 0.5287 0.3013 -0.1350 + 105THR HG21 1742 8.911 5.358 13.242 0.2522 -0.7196 -0.8222 + 105THR HG22 1743 9.063 5.311 13.322 1.3877 -2.1619 -1.2749 + 105THR HG23 1744 9.071 5.433 13.191 -2.0778 1.4213 -1.1399 + 105THR C 1745 9.060 5.240 12.869 0.1221 0.2332 0.3066 + 105THR O 1746 9.070 5.123 12.832 0.0568 0.0960 0.7338 + 106PHE N 1747 9.126 5.338 12.804 -0.1045 -0.0192 -0.2939 + 106PHE HN 1748 9.113 5.436 12.805 -1.7275 -0.2119 -1.7383 + 106PHE CA 1749 9.228 5.297 12.712 0.2735 0.3490 -0.0488 + 106PHE HA 1750 9.269 5.205 12.751 -0.6137 0.1391 0.3665 + 106PHE CB 1751 9.189 5.267 12.567 0.4863 0.1256 -0.0578 + 106PHE HB1 1752 9.270 5.215 12.510 2.2698 2.4299 0.3765 + 106PHE HB2 1753 9.103 5.197 12.566 -1.4083 2.4684 -2.1007 + 106PHE CG 1754 9.138 5.386 12.493 -0.9030 -0.5958 -0.2708 + 106PHE CD1 1755 9.194 5.409 12.370 -0.2250 0.2119 0.1776 + 106PHE HD1 1756 9.279 5.349 12.341 0.4419 1.2693 0.0089 + 106PHE CE1 1757 9.134 5.498 12.284 0.4937 0.2407 -0.2963 + 106PHE HE1 1758 9.186 5.521 12.192 1.2687 -0.9064 -0.1418 + 106PHE CZ 1759 9.024 5.573 12.319 0.0378 -0.2131 -0.7755 + 106PHE HZ 1760 8.988 5.650 12.253 0.0370 -0.0342 -0.5687 + 106PHE CD2 1761 9.025 5.457 12.526 0.1029 0.9189 -0.0603 + 106PHE HD2 1762 8.977 5.435 12.620 1.8978 -1.2265 0.3756 + 106PHE CE2 1763 8.967 5.549 12.442 0.0817 0.3783 -0.6369 + 106PHE HE2 1764 8.870 5.590 12.466 0.5113 0.5395 0.8398 + 106PHE C 1765 9.346 5.389 12.710 0.6768 -0.1680 -0.2958 + 106PHE O 1766 9.337 5.512 12.708 0.2124 -0.1966 -0.1147 + 107ASP N 1767 9.460 5.318 12.711 0.3679 -0.6634 -0.4704 + 107ASP HN 1768 9.476 5.224 12.738 -0.2192 -0.9148 -1.0006 + 107ASP CA 1769 9.580 5.377 12.660 0.0751 0.2204 -0.1406 + 107ASP HA 1770 9.558 5.472 12.613 -0.6643 -0.1997 -0.6384 + 107ASP CB 1771 9.679 5.405 12.774 -0.4391 -0.3594 0.4445 + 107ASP HB1 1772 9.773 5.455 12.742 0.4366 -0.9445 2.0777 + 107ASP HB2 1773 9.628 5.485 12.833 0.3920 0.4037 0.1289 + 107ASP CG 1774 9.719 5.286 12.860 0.2468 -0.4553 -0.0202 + 107ASP OD1 1775 9.629 5.227 12.925 0.2496 -0.3295 0.1141 + 107ASP OD2 1776 9.838 5.244 12.863 0.4866 0.2549 0.4022 + 107ASP C 1777 9.630 5.280 12.559 0.2355 0.1159 0.0366 + 107ASP O 1778 9.672 5.168 12.589 -0.4087 -0.2552 -0.4534 + 108PRO N 1779 9.632 5.309 12.432 -0.3411 0.2717 0.0623 + 108PRO CD 1780 9.565 5.421 12.368 -0.2293 0.3681 0.1311 + 108PRO HD1 1781 9.467 5.436 12.418 -0.8776 -0.7793 -0.8018 + 108PRO HD2 1782 9.632 5.507 12.387 0.8379 -0.8173 1.7922 + 108PRO CA 1783 9.726 5.251 12.340 0.1407 0.7835 0.2351 + 108PRO HA 1784 9.704 5.145 12.333 1.0765 0.5240 1.2826 + 108PRO CB 1785 9.695 5.317 12.206 0.0626 0.0145 -0.1215 + 108PRO HB1 1786 9.698 5.241 12.125 0.1565 0.1589 -0.2547 + 108PRO HB2 1787 9.767 5.397 12.180 0.1969 -0.6495 -1.8269 + 108PRO CG 1788 9.556 5.381 12.220 0.0442 -0.0958 0.2350 + 108PRO HG1 1789 9.474 5.308 12.202 0.7578 -0.7264 -0.4608 + 108PRO HG2 1790 9.543 5.472 12.158 -0.8288 -0.2258 0.2292 + 108PRO C 1791 9.869 5.272 12.374 0.3878 -0.1007 -0.2449 + 108PRO O 1792 9.897 5.366 12.449 -0.5586 0.1850 -0.2332 + 109SER N 1793 9.963 5.197 12.314 0.5472 -0.1443 0.0762 + 109SER HN 1794 9.949 5.115 12.260 1.2953 0.1687 -0.6079 + 109SER CA 1795 10.099 5.233 12.338 0.3536 0.3684 0.3869 + 109SER HA 1796 10.115 5.284 12.432 0.0890 1.0855 0.0462 + 109SER CB 1797 10.194 5.113 12.337 0.2118 0.2513 0.3582 + 109SER HB1 1798 10.255 5.095 12.246 -0.7606 -2.9675 0.3391 + 109SER HB2 1799 10.132 5.023 12.359 0.2868 -0.0161 -0.4912 + 109SER OG 1800 10.284 5.124 12.447 0.1570 0.7670 0.3389 + 109SER HG1 1801 10.228 5.108 12.523 0.3747 -0.3971 0.2551 + 109SER C 1802 10.148 5.339 12.246 0.1772 -0.0885 -0.2377 + 109SER O 1803 10.193 5.305 12.137 -0.0745 0.0919 -0.3990 + 110ILE N 1804 10.134 5.467 12.286 -0.0919 -0.0783 -0.3729 + 110ILE HN 1805 10.086 5.486 12.372 1.6269 0.9570 0.3495 + 110ILE CA 1806 10.165 5.582 12.208 0.0878 -0.0346 -0.2407 + 110ILE HA 1807 10.218 5.562 12.116 2.0785 -0.9465 1.1033 + 110ILE CB 1808 10.039 5.654 12.169 0.1229 0.2786 0.2091 + 110ILE HB 1809 9.990 5.598 12.087 -0.8914 2.2721 -0.5327 + 110ILE CG2 1810 9.936 5.641 12.282 0.2911 0.2762 0.3575 + 110ILE HG21 1811 9.901 5.536 12.294 -0.4822 0.6485 1.3988 + 110ILE HG22 1812 9.847 5.705 12.264 -1.4490 -2.3341 -0.3893 + 110ILE HG23 1813 9.978 5.680 12.377 0.7128 0.4620 0.0982 + 110ILE CG1 1814 10.066 5.795 12.114 -0.9253 0.5148 0.3017 + 110ILE HG11 1815 10.106 5.861 12.194 -0.6031 1.0121 -0.2720 + 110ILE HG12 1816 10.129 5.788 12.022 0.1201 0.4645 1.0209 + 110ILE CD 1817 9.933 5.856 12.072 -0.9423 0.5462 0.3797 + 110ILE HD1 1818 9.950 5.943 12.005 -0.6337 0.0552 -0.1733 + 110ILE HD2 1819 9.879 5.882 12.166 0.1939 -2.7705 1.9551 + 110ILE HD3 1820 9.870 5.781 12.020 -0.4033 -0.0604 0.6133 + 110ILE C 1821 10.254 5.671 12.288 -0.0968 -0.0454 -0.0207 + 110ILE O 1822 10.214 5.724 12.392 0.0462 -0.4837 0.2572 + 111CYS N 1823 10.377 5.701 12.244 -0.2549 0.2961 -0.2299 + 111CYS HN 1824 10.408 5.667 12.156 -0.0824 -0.1271 -0.0088 + 111CYS CA 1825 10.470 5.783 12.315 -0.2285 -0.0032 0.0771 + 111CYS HA 1826 10.435 5.792 12.416 1.0741 1.6189 0.3982 + 111CYS CB 1827 10.608 5.716 12.332 -0.1068 0.1744 -0.3051 + 111CYS HB1 1828 10.674 5.787 12.386 0.3751 0.4662 -1.2814 + 111CYS HB2 1829 10.655 5.686 12.236 -0.3302 -0.8678 -0.0943 + 111CYS SG 1830 10.598 5.563 12.429 -0.1012 0.3412 -0.0343 + 111CYS HG1 1831 10.539 5.611 12.537 -3.4864 0.7222 -2.0336 + 111CYS C 1832 10.478 5.922 12.262 0.1147 -0.1933 -0.3798 + 111CYS O 1833 10.491 5.939 12.140 0.8311 -0.4200 -0.3346 + 112LEU N 1834 10.469 6.025 12.348 0.0215 -0.1725 -0.4160 + 112LEU HN 1835 10.477 6.005 12.445 -1.0488 -1.4938 -0.5909 + 112LEU CA 1836 10.393 6.143 12.319 0.4235 0.3195 0.5418 + 112LEU HA 1837 10.347 6.124 12.223 -0.8650 0.8120 1.0766 + 112LEU CB 1838 10.277 6.162 12.417 -0.0375 -0.4080 0.1415 + 112LEU HB1 1839 10.229 6.065 12.442 0.5056 -1.3188 -2.3208 + 112LEU HB2 1840 10.191 6.223 12.381 -0.2177 -0.8838 -0.2422 + 112LEU CG 1841 10.308 6.233 12.550 0.0641 -0.0875 -0.0521 + 112LEU HG 1842 10.330 6.339 12.525 1.3080 -0.5906 -1.0914 + 112LEU CD1 1843 10.184 6.252 12.638 -0.0366 -0.0228 -0.2175 + 112LEU HD11 1844 10.142 6.154 12.673 -3.5361 1.5109 -0.0522 + 112LEU HD12 1845 10.197 6.318 12.726 1.9556 -0.0825 -0.4609 + 112LEU HD13 1846 10.101 6.309 12.590 -0.2250 -0.4862 -0.4449 + 112LEU CD2 1847 10.424 6.170 12.629 0.0496 0.3340 0.3178 + 112LEU HD21 1848 10.390 6.068 12.657 2.1240 -1.1959 -2.6385 + 112LEU HD22 1849 10.514 6.175 12.563 -0.3527 -3.2055 -0.5399 + 112LEU HD23 1850 10.453 6.219 12.724 -0.4816 0.6415 0.3200 + 112LEU C 1851 10.466 6.272 12.306 0.3613 0.2685 -0.3998 + 112LEU O 1852 10.398 6.373 12.293 0.2070 0.1848 -0.2147 + 113SER N 1853 10.601 6.279 12.312 0.3392 0.1863 0.2148 + 113SER HN 1854 10.652 6.197 12.335 -1.3678 -1.3293 -1.3687 + 113SER CA 1855 10.674 6.402 12.302 0.3665 0.1413 -0.1354 + 113SER HA 1856 10.611 6.483 12.335 -0.4062 -0.4843 -0.0369 + 113SER CB 1857 10.800 6.404 12.389 0.2920 -0.2146 -0.0257 + 113SER HB1 1858 10.868 6.330 12.342 1.0299 0.9486 -0.7865 + 113SER HB2 1859 10.778 6.385 12.496 0.1158 1.0554 0.1692 + 113SER OG 1860 10.870 6.527 12.383 0.0195 -0.0304 0.4385 + 113SER HG1 1861 10.821 6.594 12.431 1.8749 2.1715 -0.6588 + 113SER C 1862 10.706 6.415 12.157 -0.2914 -0.3993 -0.3426 + 113SER O 1863 10.651 6.502 12.089 0.2358 0.0850 -0.1347 + 114GLN N 1864 10.782 6.319 12.103 -0.7473 -0.8995 -0.0783 + 114GLN HN 1865 10.832 6.250 12.155 -0.8547 -1.6898 -1.0326 + 114GLN CA 1866 10.796 6.304 11.962 -0.2853 -0.1008 -0.1306 + 114GLN HA 1867 10.699 6.321 11.915 -0.7331 -2.0878 0.0669 + 114GLN CB 1868 10.924 6.368 11.906 -0.1859 -0.2636 -0.0700 + 114GLN HB1 1869 11.016 6.315 11.936 -0.0099 1.3762 2.3874 + 114GLN HB2 1870 10.937 6.465 11.959 -0.8409 0.2612 -0.8794 + 114GLN CG 1871 10.919 6.402 11.757 0.0057 -0.4822 -0.1402 + 114GLN HG1 1872 10.834 6.465 11.789 0.2559 -1.2405 2.0242 + 114GLN HG2 1873 10.935 6.292 11.749 0.8835 -0.5387 2.3823 + 114GLN CD 1874 10.822 6.373 11.643 -0.3044 0.4501 -0.1114 + 114GLN OE1 1875 10.742 6.280 11.653 0.0343 0.1958 0.2399 + 114GLN NE2 1876 10.822 6.458 11.537 -0.2641 -0.2238 -0.6532 + 114GLN HE21 1877 10.760 6.440 11.462 -0.2772 0.5641 -0.8378 + 114GLN HE22 1878 10.885 6.535 11.525 0.3298 -0.7113 -0.6924 + 114GLN C 1879 10.806 6.155 11.969 -0.5173 -0.0802 0.6446 + 114GLN O 1880 10.856 6.100 12.067 0.1339 -0.2887 0.1847 + 115HIS N 1881 10.758 6.083 11.866 0.4558 -0.0449 0.1596 + 115HIS HN 1882 10.729 6.126 11.781 0.8519 -0.9548 -0.4293 + 115HIS CA 1883 10.753 5.941 11.859 -0.2736 -0.0395 0.5021 + 115HIS HA 1884 10.750 5.898 11.958 -0.4751 -0.6466 0.2285 + 115HIS CB 1885 10.631 5.892 11.780 -0.3456 0.1577 0.4767 + 115HIS HB1 1886 10.545 5.957 11.808 -0.8285 -0.1138 -0.3667 + 115HIS HB2 1887 10.640 5.891 11.669 -1.5287 1.9516 0.3631 + 115HIS ND1 1888 10.655 5.648 11.796 0.2030 -0.0480 0.3951 + 115HIS CG 1889 10.587 5.761 11.837 0.0806 -0.0710 0.2600 + 115HIS CE1 1890 10.583 5.547 11.841 -0.3408 0.1475 -0.0552 + 115HIS HE1 1891 10.619 5.444 11.836 1.4485 0.7911 -0.2598 + 115HIS NE2 1892 10.470 5.590 11.903 -0.4056 0.0821 -0.1393 + 115HIS HE2 1893 10.401 5.529 11.942 -0.9856 -0.6135 -2.2297 + 115HIS CD2 1894 10.471 5.728 11.900 -0.0108 0.0852 0.1676 + 115HIS HD2 1895 10.398 5.797 11.940 0.0399 0.4031 -0.2805 + 115HIS C 1896 10.880 5.891 11.798 -0.7483 -0.3573 -0.2183 + 115HIS O 1897 10.923 5.936 11.692 -0.0069 0.0155 0.2387 + 116LEU N 1898 10.945 5.803 11.876 0.3483 0.5266 -0.1558 + 116LEU HN 1899 10.907 5.780 11.965 0.0328 0.1857 -0.3787 + 116LEU CA 1900 11.079 5.753 11.868 0.3629 0.5247 -0.0423 + 116LEU HA 1901 11.140 5.838 11.844 1.2443 -0.0695 0.0870 + 116LEU CB 1902 11.119 5.687 12.001 -0.5319 -0.3692 -0.2139 + 116LEU HB1 1903 11.225 5.654 11.987 -0.1569 0.1949 1.3003 + 116LEU HB2 1904 11.113 5.768 12.077 -1.8569 -0.9184 0.2701 + 116LEU CG 1905 11.049 5.556 12.042 -0.1079 -0.5127 0.0582 + 116LEU HG 1906 11.061 5.477 11.965 1.0892 -0.2580 -0.0093 + 116LEU CD1 1907 11.123 5.503 12.165 -0.1240 -0.2205 0.2030 + 116LEU HD11 1908 11.089 5.398 12.172 -1.3831 0.2994 2.2352 + 116LEU HD12 1909 11.233 5.492 12.158 -0.0697 -0.3098 1.0942 + 116LEU HD13 1910 11.106 5.561 12.259 1.5168 0.4419 0.0881 + 116LEU CD2 1911 10.896 5.567 12.058 -0.1040 -0.8078 0.2127 + 116LEU HD21 1912 10.840 5.571 11.962 -0.5581 -1.1228 0.4561 + 116LEU HD22 1913 10.864 5.646 12.130 0.7849 0.5866 -0.9213 + 116LEU HD23 1914 10.860 5.472 12.103 -0.8171 -0.6866 -0.1029 + 116LEU C 1915 11.101 5.658 11.755 0.3951 0.4330 0.0405 + 116LEU O 1916 11.212 5.656 11.702 0.3971 0.0030 0.0525 + 117VAL N 1917 10.999 5.580 11.716 0.7237 -0.0332 0.1118 + 117VAL HN 1918 10.912 5.590 11.764 1.5581 -4.1997 2.5553 + 117VAL CA 1919 11.029 5.473 11.626 0.2301 0.0167 -0.1186 + 117VAL HA 1920 11.135 5.467 11.608 0.3795 1.8439 0.1396 + 117VAL CB 1921 10.995 5.339 11.684 -0.1470 0.1919 0.0592 + 117VAL HB 1922 11.022 5.339 11.792 -1.0675 -1.6183 0.2984 + 117VAL CG1 1923 11.083 5.235 11.612 0.5009 0.3808 0.5953 + 117VAL HG11 1924 11.187 5.245 11.650 0.7998 2.2035 -0.6538 + 117VAL HG12 1925 11.091 5.255 11.502 -1.0880 -1.6117 0.1143 + 117VAL HG13 1926 11.042 5.137 11.644 2.0704 0.2428 2.1856 + 117VAL CG2 1927 10.846 5.301 11.675 -0.1141 0.0986 -0.2216 + 117VAL HG21 1928 10.823 5.211 11.735 -0.8707 0.0120 -0.6299 + 117VAL HG22 1929 10.817 5.274 11.571 0.1060 -2.1077 0.2951 + 117VAL HG23 1930 10.787 5.382 11.721 0.1783 -0.8195 1.7551 + 117VAL C 1931 10.963 5.495 11.494 0.1034 0.4844 0.0309 + 117VAL O 1932 11.017 5.468 11.387 -0.3024 0.1948 -0.1109 + 118ASN N 1933 10.843 5.555 11.500 -0.0334 0.1795 0.4695 + 118ASN HN 1934 10.815 5.595 11.587 0.8209 -0.6695 1.1267 + 118ASN CA 1935 10.764 5.580 11.383 0.1164 0.4598 0.4274 + 118ASN HA 1936 10.827 5.565 11.297 -0.4742 -2.3296 0.4796 + 118ASN CB 1937 10.646 5.482 11.387 0.7281 -0.3145 0.0234 + 118ASN HB1 1938 10.564 5.532 11.443 1.4343 1.3478 -0.4412 + 118ASN HB2 1939 10.687 5.389 11.432 2.2947 1.5728 2.5342 + 118ASN CG 1940 10.581 5.464 11.251 0.0238 -0.0757 0.3233 + 118ASN OD1 1941 10.497 5.544 11.210 -0.2734 -0.0980 0.8885 + 118ASN ND2 1942 10.613 5.350 11.184 -0.3407 0.0645 -0.0868 + 118ASN HD21 1943 10.680 5.284 11.218 -1.6991 -1.0283 0.4792 + 118ASN HD22 1944 10.556 5.333 11.103 0.9149 -2.3560 -0.4763 + 118ASN C 1945 10.738 5.725 11.402 -0.0592 0.4762 0.0726 + 118ASN O 1946 10.657 5.762 11.488 0.2468 0.3440 0.4135 + 119GLN N 1947 10.798 5.805 11.312 0.6084 -0.0415 0.0485 + 119GLN HN 1948 10.856 5.765 11.241 -0.0629 0.0278 -0.5390 + 119GLN CA 1949 10.801 5.944 11.344 0.5932 0.0070 -0.1648 + 119GLN HA 1950 10.777 5.956 11.448 0.0575 -0.2840 -0.2622 + 119GLN CB 1951 10.950 5.981 11.331 0.6829 -0.3083 -0.0640 + 119GLN HB1 1952 11.007 5.921 11.406 1.0287 1.6944 1.2720 + 119GLN HB2 1953 11.000 5.966 11.233 1.6200 0.3310 0.3262 + 119GLN CG 1954 10.959 6.131 11.360 -0.0210 -0.4023 0.6547 + 119GLN HG1 1955 10.959 6.178 11.260 -0.9144 1.0809 1.3616 + 119GLN HG2 1956 10.874 6.171 11.419 0.1394 -0.5382 0.9784 + 119GLN CD 1957 11.089 6.169 11.430 -0.1747 0.1761 0.6306 + 119GLN OE1 1958 11.157 6.256 11.376 0.1540 -0.3068 0.2825 + 119GLN NE2 1959 11.119 6.110 11.549 0.2088 -0.3521 0.2683 + 119GLN HE21 1960 11.187 6.157 11.605 -0.9208 1.3276 0.2228 + 119GLN HE22 1961 11.051 6.051 11.593 0.6139 -2.1845 -1.4891 + 119GLN C 1962 10.698 6.016 11.264 0.4706 -0.4019 -0.3978 + 119GLN O 1963 10.676 6.137 11.261 -0.3839 -0.5428 0.2351 + 120ASP N 1964 10.606 5.935 11.209 0.1526 -0.2791 -0.0384 + 120ASP HN 1965 10.621 5.837 11.209 -3.2622 -0.8260 0.5709 + 120ASP CA 1966 10.474 5.985 11.184 0.0076 -0.3298 0.6363 + 120ASP HA 1967 10.474 6.082 11.136 0.0170 -0.1820 0.9337 + 120ASP CB 1968 10.398 5.887 11.093 0.3607 -0.2308 0.2339 + 120ASP HB1 1969 10.290 5.905 11.109 0.6005 2.0385 -0.6578 + 120ASP HB2 1970 10.423 5.781 11.114 0.1023 -0.3207 0.0892 + 120ASP CG 1971 10.427 5.897 10.943 -0.0992 -0.0622 0.1408 + 120ASP OD1 1972 10.344 5.939 10.859 -0.0320 0.1662 0.2006 + 120ASP OD2 1973 10.540 5.852 10.910 0.0502 0.1856 0.3095 + 120ASP C 1974 10.402 5.996 11.314 -0.4121 0.1271 0.3666 + 120ASP O 1975 10.432 5.916 11.402 0.3398 -0.2393 -0.2179 + 121LYS N 1976 10.311 6.093 11.330 -0.1997 0.3854 0.0134 + 121LYS HN 1977 10.283 6.130 11.241 0.5285 -0.0357 -0.3842 + 121LYS CA 1978 10.276 6.145 11.458 -0.1598 -0.0307 0.1941 + 121LYS HA 1979 10.356 6.115 11.525 -0.1182 -0.8302 -0.2134 + 121LYS CB 1980 10.282 6.298 11.462 -0.1679 -0.0246 -0.1321 + 121LYS HB1 1981 10.206 6.344 11.394 0.2767 1.3962 0.3292 + 121LYS HB2 1982 10.252 6.338 11.562 0.4641 1.8132 -0.6594 + 121LYS CG 1983 10.419 6.353 11.422 -0.3290 0.4180 -0.0943 + 121LYS HG1 1984 10.491 6.269 11.432 -0.1607 0.6125 0.3095 + 121LYS HG2 1985 10.411 6.377 11.313 1.3398 -1.0683 -0.5543 + 121LYS CD 1986 10.454 6.478 11.502 -0.6814 0.1584 0.4550 + 121LYS HD1 1987 10.544 6.526 11.459 -1.3381 1.3069 0.3714 + 121LYS HD2 1988 10.465 6.462 11.612 0.4550 2.9335 0.7477 + 121LYS CE 1989 10.348 6.587 11.486 -0.1677 0.5252 -0.4090 + 121LYS HE1 1990 10.247 6.545 11.503 0.0720 -0.0894 -0.5563 + 121LYS HE2 1991 10.350 6.624 11.381 -0.1735 1.1742 -0.1868 + 121LYS NZ 1992 10.369 6.707 11.571 0.0874 0.3205 -0.1817 + 121LYS HZ1 1993 10.291 6.775 11.561 -0.3545 0.0314 1.3415 + 121LYS HZ2 1994 10.376 6.678 11.670 -0.6928 0.0160 -0.2038 + 121LYS HZ3 1995 10.455 6.760 11.547 -1.4298 2.2421 -1.4955 + 121LYS C 1996 10.147 6.096 11.513 -0.1376 -0.1704 0.1228 + 121LYS O 1997 10.034 6.132 11.479 -0.1475 -0.3681 -0.0501 + 122ARG N 1998 10.154 6.018 11.623 0.4875 0.4037 0.4846 + 122ARG HN 1999 10.245 6.003 11.660 1.3103 0.9340 -1.3281 + 122ARG CA 2000 10.042 6.004 11.711 0.1394 -0.2073 -0.0468 + 122ARG HA 2001 9.962 6.076 11.702 -0.1667 -0.3276 1.6509 + 122ARG CB 2002 9.981 5.864 11.714 -0.1105 -0.0946 0.0659 + 122ARG HB1 2003 10.055 5.781 11.725 -0.0707 -0.0557 0.0994 + 122ARG HB2 2004 9.911 5.879 11.800 1.0118 -0.6292 1.0878 + 122ARG CG 2005 9.892 5.845 11.591 -0.3228 -0.2980 0.2535 + 122ARG HG1 2006 9.789 5.818 11.624 -0.6911 -2.6881 -2.7706 + 122ARG HG2 2007 9.872 5.938 11.534 0.8490 -0.6294 -0.6997 + 122ARG CD 2008 9.940 5.732 11.499 0.1041 0.2094 -0.1449 + 122ARG HD1 2009 9.878 5.733 11.408 0.1477 -0.8487 -0.1878 + 122ARG HD2 2010 9.932 5.628 11.538 0.4819 0.3344 0.2815 + 122ARG NE 2011 10.080 5.759 11.453 0.4452 -0.7037 0.3694 + 122ARG HE 2012 10.130 5.831 11.502 0.8173 -0.2645 -0.6750 + 122ARG CZ 2013 10.154 5.681 11.370 -0.0316 -0.6761 -0.0847 + 122ARG NH1 2014 10.290 5.689 11.359 -0.0049 -0.6020 0.3003 + 122ARG HH11 2015 10.343 5.765 11.397 0.9830 -1.2370 0.1980 + 122ARG HH12 2016 10.338 5.634 11.291 0.9198 1.6411 -0.8709 + 122ARG NH2 2017 10.093 5.587 11.291 -0.5404 -0.0041 -0.4894 + 122ARG HH21 2018 9.994 5.577 11.299 -0.5171 0.3791 0.4078 + 122ARG HH22 2019 10.136 5.536 11.217 -1.2559 -1.0815 -0.1659 + 122ARG C 2020 10.119 6.024 11.838 -0.3204 -0.3947 0.2691 + 122ARG O 2021 10.210 5.944 11.862 0.0644 -0.1913 -0.4899 + 123GLU N 2022 10.085 6.127 11.917 -0.4017 -0.4326 0.2772 + 123GLU HN 2023 10.003 6.180 11.895 0.5704 1.0974 0.3056 + 123GLU CA 2024 10.164 6.174 12.026 -0.1178 0.1137 -0.1673 + 123GLU HA 2025 10.205 6.101 12.095 0.4162 -0.2394 -0.8469 + 123GLU CB 2026 10.273 6.271 11.976 -0.1288 0.1857 -0.0490 + 123GLU HB1 2027 10.344 6.212 11.914 -0.2073 0.4351 -0.3716 + 123GLU HB2 2028 10.345 6.293 12.057 0.3195 -2.5047 0.2819 + 123GLU CG 2029 10.226 6.392 11.895 0.0125 0.0241 -0.3853 + 123GLU HG1 2030 10.122 6.425 11.920 0.5473 1.6292 -0.2552 + 123GLU HG2 2031 10.218 6.370 11.787 0.4320 0.5995 -0.5301 + 123GLU CD 2032 10.323 6.509 11.899 0.1258 -0.0901 0.3880 + 123GLU OE1 2033 10.347 6.568 11.790 -0.1758 -0.4598 0.1243 + 123GLU OE2 2034 10.367 6.546 12.011 0.6642 -0.0861 0.1774 + 123GLU C 2035 10.063 6.240 12.113 -0.1000 0.2897 -0.2771 + 123GLU O 2036 9.946 6.201 12.112 -0.0055 0.0116 0.1411 + 124TYR N 2037 10.108 6.340 12.191 -0.3871 0.3713 -0.2173 + 124TYR HN 2038 10.205 6.365 12.186 -0.5379 1.4351 2.2835 + 124TYR CA 2039 10.020 6.424 12.265 -0.4813 0.2269 -0.1669 + 124TYR HA 2040 9.972 6.352 12.330 -1.3002 1.0724 0.1613 + 124TYR CB 2041 10.112 6.509 12.354 -0.4569 -0.1476 0.1626 + 124TYR HB1 2042 10.162 6.439 12.425 0.7192 0.4946 -0.0205 + 124TYR HB2 2043 10.200 6.544 12.296 0.9498 -2.5187 0.8333 + 124TYR CG 2044 10.055 6.630 12.418 -0.0612 0.0026 0.2191 + 124TYR CD1 2045 10.119 6.752 12.414 0.0376 -0.0516 0.3009 + 124TYR HD1 2046 10.210 6.764 12.356 -0.2838 -1.3866 -0.4860 + 124TYR CE1 2047 10.077 6.859 12.489 0.3982 -0.1556 0.6554 + 124TYR HE1 2048 10.131 6.952 12.486 -0.2652 0.2966 3.0384 + 124TYR CZ 2049 9.962 6.843 12.562 -0.3030 0.5691 -0.2976 + 124TYR OH 2050 9.901 6.952 12.628 0.0703 0.4384 0.2638 + 124TYR HH 2051 9.830 6.905 12.673 -0.5717 2.1431 1.0348 + 124TYR CD2 2052 9.939 6.618 12.490 -0.4547 0.2188 -0.3664 + 124TYR HD2 2053 9.899 6.519 12.504 2.1313 -0.4833 2.2410 + 124TYR CE2 2054 9.894 6.723 12.567 0.7312 0.0124 0.6164 + 124TYR HE2 2055 9.804 6.707 12.626 0.9109 1.3784 1.2836 + 124TYR C 2056 9.908 6.501 12.203 -0.3100 0.3737 -0.3018 + 124TYR O 2057 9.799 6.496 12.260 -0.1614 0.3047 -0.0376 + 125PRO N 2058 9.920 6.563 12.089 -0.3012 -0.2487 -0.6416 + 125PRO CD 2059 10.032 6.650 12.059 -0.2542 -0.1187 -0.0656 + 125PRO HD1 2060 10.121 6.583 12.056 -1.6251 -1.9268 -0.2719 + 125PRO HD2 2061 10.047 6.716 12.147 1.8581 -1.6718 0.7394 + 125PRO CA 2062 9.815 6.598 11.998 -0.6892 0.2815 -0.0026 + 125PRO HA 2063 9.762 6.685 12.034 0.5986 0.6976 0.8940 + 125PRO CB 2064 9.890 6.634 11.870 -0.2945 0.2081 0.2097 + 125PRO HB1 2065 9.924 6.537 11.828 0.8646 -0.5856 2.9539 + 125PRO HB2 2066 9.827 6.688 11.796 1.1774 0.8230 -0.5922 + 125PRO CG 2067 10.005 6.721 11.925 -0.2532 0.2185 0.1182 + 125PRO HG1 2068 9.979 6.828 11.936 -0.0376 0.3836 -0.9897 + 125PRO HG2 2069 10.094 6.712 11.859 -0.0738 3.5856 -0.1133 + 125PRO C 2070 9.706 6.502 11.965 -0.3097 -0.1578 0.0267 + 125PRO O 2071 9.595 6.548 11.939 -0.5792 -0.7878 0.0575 + 126GLU N 2072 9.723 6.369 11.967 0.3371 -0.0701 0.1754 + 126GLU HN 2073 9.811 6.328 11.986 0.7745 -0.1708 -1.9275 + 126GLU CA 2074 9.614 6.277 11.951 0.5675 -0.3477 0.2472 + 126GLU HA 2075 9.537 6.325 11.892 0.6621 -0.1250 0.2880 + 126GLU CB 2076 9.654 6.156 11.865 0.5438 -0.1743 -0.0098 + 126GLU HB1 2077 9.741 6.109 11.915 2.3990 2.4130 -0.7849 + 126GLU HB2 2078 9.570 6.083 11.863 0.7147 -0.3394 -1.6237 + 126GLU CG 2079 9.672 6.182 11.715 -0.5746 -0.0012 -0.1122 + 126GLU HG1 2080 9.694 6.090 11.657 0.2125 0.3065 -0.3033 + 126GLU HG2 2081 9.771 6.231 11.713 -1.0834 0.9902 -1.3185 + 126GLU CD 2082 9.574 6.276 11.646 0.2657 0.3225 -0.8579 + 126GLU OE1 2083 9.627 6.361 11.570 -0.0337 0.7381 -0.6004 + 126GLU OE2 2084 9.453 6.274 11.681 0.4703 -0.1408 -0.1839 + 126GLU C 2085 9.539 6.246 12.075 -0.3061 -0.3823 -0.2988 + 126GLU O 2086 9.431 6.185 12.072 -0.4603 -0.1214 -0.0716 + 127ASN N 2087 9.582 6.298 12.191 -0.1055 -0.7129 -0.2213 + 127ASN HN 2088 9.668 6.348 12.196 -0.8933 0.7046 -0.8721 + 127ASN CA 2089 9.489 6.315 12.298 0.1571 0.4348 -0.1798 + 127ASN HA 2090 9.438 6.222 12.318 -1.6450 1.0043 -2.1867 + 127ASN CB 2091 9.570 6.362 12.421 -0.1294 -0.3158 0.2977 + 127ASN HB1 2092 9.607 6.464 12.400 -0.7871 -0.3066 -0.8165 + 127ASN HB2 2093 9.651 6.291 12.445 -0.5201 -1.0870 -0.6586 + 127ASN CG 2094 9.501 6.388 12.554 -0.1995 0.4196 0.1227 + 127ASN OD1 2095 9.564 6.434 12.649 0.4636 0.4791 -0.3366 + 127ASN ND2 2096 9.368 6.363 12.563 -0.2136 0.3165 -0.4239 + 127ASN HD21 2097 9.317 6.340 12.481 0.3931 -3.0282 0.1191 + 127ASN HD22 2098 9.327 6.339 12.652 -0.6539 -0.8424 -0.9339 + 127ASN C 2099 9.375 6.408 12.275 -0.1391 0.2730 0.5662 + 127ASN O 2100 9.264 6.382 12.322 -0.0068 -0.1631 0.6304 + 128LEU N 2101 9.400 6.511 12.192 -0.2634 -0.2825 -0.1713 + 128LEU HN 2102 9.494 6.523 12.160 0.4190 -0.8927 1.5744 + 128LEU CA 2103 9.306 6.609 12.148 -0.2287 -0.0349 0.3009 + 128LEU HA 2104 9.259 6.644 12.239 0.1906 0.9932 0.1099 + 128LEU CB 2105 9.371 6.734 12.086 0.0352 -0.1852 0.2733 + 128LEU HB1 2106 9.470 6.705 12.046 -0.2356 0.7602 -1.0949 + 128LEU HB2 2107 9.316 6.763 11.994 -0.3768 -1.1420 0.2075 + 128LEU CG 2108 9.390 6.854 12.180 -0.3813 0.0134 0.0923 + 128LEU HG 2109 9.290 6.899 12.199 -0.4528 -0.3383 0.5808 + 128LEU CD1 2110 9.484 6.958 12.117 -0.3607 0.1090 0.2911 + 128LEU HD11 2111 9.588 6.919 12.114 0.4938 2.3901 -0.2836 + 128LEU HD12 2112 9.451 6.986 12.015 0.4586 0.3652 0.0974 + 128LEU HD13 2113 9.485 7.053 12.174 -1.6893 -0.6542 1.5920 + 128LEU CD2 2114 9.447 6.813 12.316 -0.3679 0.1088 0.1101 + 128LEU HD21 2115 9.370 6.783 12.391 -0.4191 1.0670 0.4453 + 128LEU HD22 2116 9.500 6.902 12.358 -1.3026 0.6143 0.2490 + 128LEU HD23 2117 9.534 6.744 12.322 -0.2487 0.1778 -0.8744 + 128LEU C 2118 9.192 6.560 12.066 -0.2318 -0.0768 0.3249 + 128LEU O 2119 9.085 6.621 12.072 0.1414 0.6645 -0.6896 + 129ALA N 2120 9.214 6.444 12.001 -0.6659 -0.0680 0.1507 + 129ALA HN 2121 9.295 6.386 11.998 0.1719 1.1609 -0.9314 + 129ALA CA 2122 9.100 6.398 11.928 -0.1943 -0.0224 -0.6174 + 129ALA HA 2123 9.048 6.481 11.883 0.8703 1.7978 1.5042 + 129ALA CB 2124 9.160 6.300 11.826 -0.4994 -0.3195 -0.5037 + 129ALA HB1 2125 9.230 6.343 11.751 -3.2944 2.3443 -1.5581 + 129ALA HB2 2126 9.087 6.259 11.753 -0.5519 1.3639 -1.4027 + 129ALA HB3 2127 9.209 6.218 11.884 1.8655 0.6162 -1.1836 + 129ALA C 2128 9.006 6.317 12.011 0.2516 0.0402 -0.0306 + 129ALA O 2129 8.889 6.310 11.975 0.3417 0.0693 -0.3080 + 130ILE N 2130 9.050 6.264 12.127 0.2287 -0.0270 -0.0540 + 130ILE HN 2131 9.147 6.270 12.152 0.0353 2.6127 0.0755 + 130ILE CA 2132 8.982 6.181 12.220 0.0865 0.3151 0.1476 + 130ILE HA 2133 8.890 6.148 12.173 1.3512 -1.8492 -0.8116 + 130ILE CB 2134 9.060 6.056 12.246 0.2296 0.3729 0.0161 + 130ILE HB 2135 9.075 6.009 12.147 -3.4981 0.7991 -0.7296 + 130ILE CG2 2136 9.201 6.092 12.296 0.1134 0.3112 0.3616 + 130ILE HG21 2137 9.196 6.166 12.379 -1.3372 -0.5449 1.0388 + 130ILE HG22 2138 9.261 6.006 12.332 1.3468 1.0664 0.1424 + 130ILE HG23 2139 9.256 6.145 12.214 0.3347 -0.2226 0.1653 + 130ILE CG1 2140 8.990 5.947 12.330 0.0305 0.3016 -0.2419 + 130ILE HG11 2141 8.974 5.982 12.434 -0.3421 0.3691 -0.3234 + 130ILE HG12 2142 9.055 5.857 12.328 2.0737 1.7428 0.7940 + 130ILE CD 2143 8.855 5.910 12.269 0.1879 -0.7745 0.0671 + 130ILE HD1 2144 8.857 5.873 12.164 1.9349 0.0857 -0.2180 + 130ILE HD2 2145 8.815 5.836 12.341 -1.4331 -0.4587 -0.5151 + 130ILE HD3 2146 8.783 5.994 12.275 -0.3437 -1.1814 -0.6208 + 130ILE C 2147 8.939 6.255 12.343 -0.4212 0.3401 -0.0407 + 130ILE O 2148 8.876 6.201 12.434 -0.0287 -0.0340 -0.0005 + 131VAL N 2149 8.963 6.387 12.342 0.1179 0.2367 -0.3772 + 131VAL HN 2150 9.026 6.427 12.275 0.4442 -0.6897 -0.6359 + 131VAL CA 2151 8.914 6.482 12.436 -0.1472 0.1295 -0.4054 + 131VAL HA 2152 8.870 6.433 12.521 1.1714 0.0235 0.2203 + 131VAL CB 2153 9.031 6.564 12.482 -0.2948 -0.0408 0.2630 + 131VAL HB 2154 9.124 6.506 12.466 0.3275 1.3815 -1.2454 + 131VAL CG1 2155 9.021 6.611 12.629 -0.2230 0.2433 0.1898 + 131VAL HG11 2156 9.003 6.528 12.701 0.7762 -0.0237 0.1427 + 131VAL HG12 2157 9.114 6.661 12.662 0.7388 -1.5903 0.3014 + 131VAL HG13 2158 8.931 6.675 12.631 -1.8338 -1.9852 0.0060 + 131VAL CG2 2159 9.044 6.683 12.385 -0.5056 -0.4488 -0.2514 + 131VAL HG21 2160 9.025 6.655 12.279 -0.2010 -0.3057 -0.3409 + 131VAL HG22 2161 9.144 6.730 12.384 0.1832 -1.8192 2.0988 + 131VAL HG23 2162 8.968 6.757 12.417 -1.2527 -1.5685 0.5654 + 131VAL C 2163 8.797 6.553 12.377 -0.1496 0.2173 -0.3081 + 131VAL O 2164 8.707 6.605 12.443 -0.0776 0.0919 -0.1104 + 132GLU N 2165 8.787 6.550 12.243 0.4633 0.1415 -0.3521 + 132GLU HN 2166 8.854 6.496 12.194 -1.0201 0.1082 -2.3382 + 132GLU CA 2167 8.683 6.619 12.174 -0.1451 0.0317 0.4569 + 132GLU HA 2168 8.667 6.719 12.213 1.7743 0.0579 1.1354 + 132GLU CB 2169 8.720 6.642 12.026 -0.0522 0.3037 0.5214 + 132GLU HB1 2170 8.830 6.660 12.026 0.3429 -1.9690 -1.2926 + 132GLU HB2 2171 8.699 6.557 11.958 1.6883 2.1700 -2.3566 + 132GLU CG 2172 8.649 6.764 11.967 -0.4487 -0.2137 -0.0636 + 132GLU HG1 2173 8.653 6.774 11.857 -1.5906 0.6879 -0.0232 + 132GLU HG2 2174 8.539 6.765 11.982 -0.7096 1.7857 -1.9971 + 132GLU CD 2175 8.707 6.897 12.015 -0.3040 -0.5508 0.7081 + 132GLU OE1 2176 8.630 6.974 12.078 -0.3457 0.2857 -0.3658 + 132GLU OE2 2177 8.827 6.928 11.997 -0.3633 -0.4789 0.4165 + 132GLU C 2178 8.554 6.543 12.180 -0.1668 -0.0198 -0.2941 + 132GLU O 2179 8.446 6.591 12.212 -0.0720 0.0182 -0.0473 + 133ILE N 2180 8.562 6.411 12.157 0.4683 0.0020 -0.1844 + 133ILE HN 2181 8.633 6.372 12.099 0.2511 -0.6849 0.0149 + 133ILE CA 2182 8.477 6.314 12.219 0.0579 0.3028 -0.2790 + 133ILE HA 2183 8.374 6.347 12.209 0.3788 1.2605 -0.5332 + 133ILE CB 2184 8.500 6.176 12.167 0.4223 0.2552 0.0048 + 133ILE HB 2185 8.609 6.153 12.168 -0.3006 -3.1974 1.3375 + 133ILE CG2 2186 8.433 6.067 12.252 -0.1786 0.4849 -0.1778 + 133ILE HG21 2187 8.445 5.968 12.203 1.8661 -0.3342 1.9256 + 133ILE HG22 2188 8.473 6.066 12.356 0.4860 -0.6769 -0.4388 + 133ILE HG23 2189 8.325 6.093 12.264 -0.2544 0.4661 -0.8393 + 133ILE CG1 2190 8.453 6.158 12.022 -0.3196 -0.3284 0.3084 + 133ILE HG11 2191 8.353 6.110 12.026 0.3027 -1.4935 1.7064 + 133ILE HG12 2192 8.446 6.257 11.973 -0.4167 0.4722 1.9602 + 133ILE CD 2193 8.551 6.081 11.933 -0.3295 0.1798 -0.1415 + 133ILE HD1 2194 8.651 6.124 11.954 -0.4310 -0.5854 1.9131 + 133ILE HD2 2195 8.522 6.097 11.827 1.8764 0.3826 -0.7220 + 133ILE HD3 2196 8.550 5.972 11.955 -1.7086 0.3508 0.6014 + 133ILE C 2197 8.517 6.315 12.363 0.3427 0.7178 -0.3712 + 133ILE O 2198 8.635 6.305 12.394 0.0576 -0.0523 0.4700 + 134LEU N 2199 8.425 6.345 12.457 0.0842 -0.0217 -0.3857 + 134LEU HN 2200 8.329 6.349 12.431 0.1936 1.6184 -0.5392 + 134LEU CA 2201 8.464 6.371 12.592 -0.2335 -0.3315 -0.2407 + 134LEU HA 2202 8.558 6.425 12.587 -0.5538 0.1653 -1.0579 + 134LEU CB 2203 8.367 6.474 12.653 0.0831 -0.0162 -0.2602 + 134LEU HB1 2204 8.346 6.552 12.577 -2.4337 0.1000 0.5852 + 134LEU HB2 2205 8.264 6.446 12.684 0.2732 -0.1114 0.2715 + 134LEU CG 2206 8.436 6.555 12.763 -0.3855 0.2305 -0.1385 + 134LEU HG 2207 8.473 6.482 12.837 -1.6064 -1.5978 -1.3446 + 134LEU CD1 2208 8.338 6.651 12.833 -0.5473 -0.2128 0.2518 + 134LEU HD11 2209 8.389 6.716 12.908 -1.2847 -0.6123 1.1019 + 134LEU HD12 2210 8.296 6.717 12.755 -0.3871 -0.5340 -0.1077 + 134LEU HD13 2211 8.263 6.586 12.883 -0.7931 -0.6343 -0.6688 + 134LEU CD2 2212 8.552 6.639 12.706 0.0905 -0.1022 0.3562 + 134LEU HD21 2213 8.520 6.674 12.606 0.5558 -0.7996 -0.0314 + 134LEU HD22 2214 8.641 6.573 12.694 0.1945 0.3801 -1.5393 + 134LEU HD23 2215 8.586 6.723 12.771 0.7221 0.3018 -0.5019 + 134LEU C 2216 8.502 6.258 12.682 0.1872 0.0236 0.0361 + 134LEU O 2217 8.421 6.222 12.767 0.4020 -0.1396 0.1709 + 135GLY N 2218 8.625 6.206 12.668 0.3631 0.4893 -0.1446 + 135GLY HN 2219 8.679 6.235 12.589 0.0156 1.2950 -0.0908 + 135GLY CA 2220 8.688 6.129 12.771 0.0365 0.5250 0.0811 + 135GLY HA1 2221 8.613 6.076 12.828 -0.2982 -1.4892 -2.2415 + 135GLY HA2 2222 8.758 6.061 12.725 1.7316 2.3590 -0.0738 + 135GLY C 2223 8.769 6.217 12.860 0.0100 0.0510 0.5774 + 135GLY O 2224 8.834 6.311 12.814 0.0944 -0.2251 0.1316 + 136GLN N 2225 8.768 6.180 12.989 -0.0734 0.0949 0.6001 + 136GLN HN 2226 8.708 6.109 13.026 -0.9743 0.3447 -0.4004 + 136GLN CA 2227 8.854 6.243 13.084 0.3062 0.1302 0.2315 + 136GLN HA 2228 8.867 6.347 13.056 -1.1846 0.5603 1.1323 + 136GLN CB 2229 8.803 6.257 13.228 -0.0826 -0.1940 0.1159 + 136GLN HB1 2230 8.791 6.154 13.270 2.3343 -0.0591 1.1199 + 136GLN HB2 2231 8.881 6.304 13.292 1.1561 -0.2219 -1.3722 + 136GLN CG 2232 8.686 6.352 13.255 0.0417 0.0516 -0.2137 + 136GLN HG1 2233 8.655 6.347 13.361 0.5587 -0.7787 -0.1028 + 136GLN HG2 2234 8.717 6.455 13.225 0.0271 -0.3300 -1.5597 + 136GLN CD 2235 8.564 6.308 13.176 -0.3627 0.4924 0.1572 + 136GLN OE1 2236 8.540 6.374 13.075 0.0430 0.1117 -0.1786 + 136GLN NE2 2237 8.506 6.189 13.208 -0.2363 0.4918 0.3941 + 136GLN HE21 2238 8.438 6.154 13.144 -1.3887 1.2766 1.1761 + 136GLN HE22 2239 8.514 6.148 13.299 1.7447 -1.1234 -0.5143 + 136GLN C 2240 8.992 6.187 13.079 0.1094 -0.3090 -0.1646 + 136GLN O 2241 9.010 6.070 13.043 0.3619 -0.2734 -0.1448 + 137LEU N 2242 9.095 6.266 13.111 -0.3216 -0.1243 0.7384 + 137LEU HN 2243 9.088 6.365 13.122 -1.2684 0.3508 -3.9035 + 137LEU CA 2244 9.226 6.217 13.139 -0.2981 -0.6712 -0.3624 + 137LEU HA 2245 9.250 6.138 13.069 -0.1026 -2.4185 1.6759 + 137LEU CB 2246 9.331 6.329 13.139 -0.9431 -0.0629 0.4506 + 137LEU HB1 2247 9.354 6.379 13.236 -0.9534 -0.6068 0.7414 + 137LEU HB2 2248 9.430 6.290 13.107 -0.7115 -0.5674 1.8053 + 137LEU CG 2249 9.298 6.445 13.044 -0.4322 -0.3964 -0.1314 + 137LEU HG 2250 9.215 6.505 13.087 0.6985 0.9185 0.1870 + 137LEU CD1 2251 9.417 6.541 13.053 -0.9742 0.3106 -0.4323 + 137LEU HD11 2252 9.501 6.496 12.996 -0.9109 -0.3730 0.1913 + 137LEU HD12 2253 9.384 6.631 12.997 0.2872 1.4322 0.6064 + 137LEU HD13 2254 9.454 6.554 13.157 -0.5560 1.7706 -0.7663 + 137LEU CD2 2255 9.270 6.403 12.898 -0.0369 -0.0183 -0.3166 + 137LEU HD21 2256 9.172 6.355 12.878 -0.7606 0.8264 1.1672 + 137LEU HD22 2257 9.350 6.330 12.871 -1.9817 -2.1089 -0.4322 + 137LEU HD23 2258 9.271 6.494 12.834 1.0357 -0.9317 -1.5992 + 137LEU C 2259 9.223 6.146 13.270 -0.4283 -0.0800 -0.0440 + 137LEU O 2260 9.171 6.206 13.364 -0.2638 0.0075 -0.0112 + 138GLY N 2261 9.287 6.029 13.286 0.4846 0.3370 -0.5927 + 138GLY HN 2262 9.311 5.974 13.206 -0.4807 0.8834 -1.2488 + 138GLY CA 2263 9.374 6.012 13.399 0.2180 -0.0884 -0.4465 + 138GLY HA1 2264 9.413 5.912 13.398 -0.0052 -0.1729 -2.3233 + 138GLY HA2 2265 9.321 6.032 13.491 -0.0800 -1.3794 -0.3419 + 138GLY C 2266 9.488 6.108 13.391 0.0265 0.1470 -0.2585 + 138GLY O 2267 9.548 6.121 13.285 -0.0471 -0.2358 -0.3498 + 139VAL N 2268 9.522 6.187 13.494 -0.0381 -0.3242 0.1243 + 139VAL HN 2269 9.466 6.186 13.576 0.6642 -0.6972 0.6166 + 139VAL CA 2270 9.613 6.296 13.475 0.0039 -0.3912 -0.0436 + 139VAL HA 2271 9.566 6.347 13.391 2.0039 -1.5346 -1.8676 + 139VAL CB 2272 9.596 6.389 13.591 0.3717 -0.1870 -0.1557 + 139VAL HB 2273 9.488 6.391 13.618 0.6589 -1.3623 1.0892 + 139VAL CG1 2274 9.629 6.535 13.556 -0.1503 -0.0516 -0.0962 + 139VAL HG11 2275 9.584 6.562 13.458 0.2771 -0.8742 -0.5204 + 139VAL HG12 2276 9.739 6.554 13.561 -0.5263 1.3905 2.9612 + 139VAL HG13 2277 9.598 6.603 13.638 2.1867 0.1645 0.6131 + 139VAL CG2 2278 9.664 6.332 13.717 0.3234 -0.1910 -0.1353 + 139VAL HG21 2279 9.774 6.324 13.715 0.1825 -1.6990 -2.2226 + 139VAL HG22 2280 9.642 6.399 13.803 1.7118 0.2846 -0.1581 + 139VAL HG23 2281 9.617 6.235 13.743 -1.1423 0.7089 0.5856 + 139VAL C 2282 9.754 6.266 13.438 -0.0231 -0.0398 -0.4247 + 139VAL O 2283 9.802 6.153 13.451 -0.2883 -0.0686 0.2893 + 140LYS N 2284 9.826 6.367 13.386 0.2598 -0.0909 -0.1404 + 140LYS HN 2285 9.790 6.457 13.365 1.1225 0.0393 -1.0523 + 140LYS CA 2286 9.967 6.365 13.362 0.2083 -0.1462 -0.4056 + 140LYS HA 2287 9.984 6.269 13.315 0.1746 -0.4816 0.2688 + 140LYS CB 2288 9.996 6.487 13.274 0.2612 0.1933 0.0972 + 140LYS HB1 2289 9.955 6.577 13.324 -1.8537 -0.4826 -0.4272 + 140LYS HB2 2290 9.932 6.470 13.184 -0.6350 2.9815 0.1909 + 140LYS CG 2291 10.139 6.513 13.227 0.1739 -0.0989 -0.3453 + 140LYS HG1 2292 10.112 6.576 13.140 -2.4249 -2.3493 -1.2069 + 140LYS HG2 2293 10.198 6.421 13.204 -1.6971 -1.7138 1.2997 + 140LYS CD 2294 10.218 6.603 13.322 -0.2131 -0.5533 0.4168 + 140LYS HD1 2295 10.253 6.545 13.410 1.3713 -0.5432 -0.1826 + 140LYS HD2 2296 10.317 6.628 13.276 0.3987 -3.8703 -0.1305 + 140LYS CE 2297 10.144 6.732 13.357 0.0949 -0.0497 -0.7464 + 140LYS HE1 2298 10.069 6.717 13.438 -0.9274 0.1828 -1.6487 + 140LYS HE2 2299 10.101 6.770 13.262 0.3886 -1.6407 -1.5325 + 140LYS NZ 2300 10.243 6.828 13.411 -0.1011 -0.5441 0.4827 + 140LYS HZ1 2301 10.273 6.805 13.508 -1.4224 -0.9530 0.8073 + 140LYS HZ2 2302 10.191 6.918 13.409 0.8719 0.0755 2.6841 + 140LYS HZ3 2303 10.328 6.838 13.353 -2.3891 0.5110 -2.7262 + 140LYS C 2304 10.034 6.365 13.495 0.3203 -0.1122 -0.4609 + 140LYS O 2305 10.050 6.470 13.556 0.3134 -0.0550 -0.5640 + 141TRP N 2306 10.066 6.246 13.549 -0.1921 0.2991 0.7605 + 141TRP HN 2307 10.030 6.165 13.502 -2.1901 1.3296 0.5502 + 141TRP CA 2308 10.090 6.222 13.688 -0.1200 -0.1932 0.6757 + 141TRP HA 2309 10.083 6.316 13.740 -0.3916 -1.0730 2.2056 + 141TRP CB 2310 9.981 6.126 13.740 -0.0262 -0.5394 0.2319 + 141TRP HB1 2311 10.010 6.019 13.733 -2.0439 -1.0314 -0.4848 + 141TRP HB2 2312 9.896 6.124 13.669 0.1107 -0.8222 0.0808 + 141TRP CG 2313 9.931 6.158 13.877 0.3647 -0.4945 0.3657 + 141TRP CD1 2314 9.995 6.240 13.965 -0.3224 0.2239 0.1845 + 141TRP HD1 2315 10.092 6.286 13.951 -0.3779 0.3978 0.3343 + 141TRP NE1 2316 9.917 6.251 14.077 -0.5222 0.0894 0.0586 + 141TRP HE1 2317 9.940 6.298 14.160 -0.9848 0.7967 -0.2156 + 141TRP CE2 2318 9.796 6.195 14.051 -0.3557 -0.1147 -0.2615 + 141TRP CD2 2319 9.805 6.121 13.934 0.0123 -0.1736 -0.2024 + 141TRP CE3 2320 9.696 6.051 13.893 0.0790 -0.2046 -0.2965 + 141TRP HE3 2321 9.690 5.995 13.801 -1.8307 0.9092 -0.8808 + 141TRP CZ3 2322 9.585 6.046 13.974 0.4653 -0.2963 0.2272 + 141TRP HZ3 2323 9.493 6.000 13.942 0.5051 -0.5923 0.5311 + 141TRP CZ2 2324 9.686 6.194 14.132 -0.2760 0.1353 -0.1567 + 141TRP HZ2 2325 9.678 6.253 14.222 -0.4879 0.7601 -0.5801 + 141TRP CH2 2326 9.580 6.116 14.092 -0.2187 -0.0510 0.0510 + 141TRP HH2 2327 9.484 6.114 14.142 -0.9332 0.6187 -1.2981 + 141TRP C 2328 10.221 6.153 13.705 0.1189 0.0553 -0.1856 + 141TRP O 2329 10.306 6.153 13.616 0.1752 -0.2404 -0.1247 + 142SER N 2330 10.243 6.086 13.819 0.0147 -0.0055 -0.1988 + 142SER HN 2331 10.174 6.072 13.891 -0.5837 -1.0400 -0.9694 + 142SER CA 2332 10.355 5.998 13.832 -0.0893 -0.1291 -0.1632 + 142SER HA 2333 10.437 6.046 13.782 -0.8376 0.8617 -0.4416 + 142SER CB 2334 10.393 5.985 13.981 0.1062 0.3603 -0.1601 + 142SER HB1 2335 10.312 5.943 14.044 0.1004 2.2949 1.1324 + 142SER HB2 2336 10.418 6.086 14.019 -0.5896 0.5475 -0.2095 + 142SER OG 2337 10.505 5.903 14.010 0.0230 0.0362 -0.7510 + 142SER HG1 2338 10.540 5.926 14.096 -1.6176 0.3845 -0.1797 + 142SER C 2339 10.332 5.865 13.770 -0.0498 -0.2483 0.0824 + 142SER O 2340 10.220 5.814 13.757 0.1127 -0.5553 -0.0631 + 143GLY N 2341 10.441 5.798 13.729 0.2268 0.0583 0.3194 + 143GLY HN 2342 10.525 5.846 13.754 -0.1473 -0.9404 3.5746 + 143GLY CA 2343 10.447 5.668 13.671 0.4492 0.1824 0.0666 + 143GLY HA1 2344 10.550 5.634 13.676 0.2836 -0.5263 -1.0360 + 143GLY HA2 2345 10.397 5.670 13.575 1.7160 0.4914 -0.5988 + 143GLY C 2346 10.371 5.565 13.748 0.0973 0.4018 -0.0095 + 143GLY O 2347 10.303 5.483 13.686 0.0069 -0.1646 0.8388 + 144ARG N 2348 10.366 5.570 13.882 -0.1572 0.1949 -0.0046 + 144ARG HN 2349 10.409 5.645 13.933 0.5276 -0.9310 1.0974 + 144ARG CA 2350 10.273 5.479 13.942 0.5581 -0.2501 0.4427 + 144ARG HA 2351 10.183 5.488 13.883 0.0009 -4.4479 0.6435 + 144ARG CB 2352 10.320 5.333 13.934 0.8247 -0.1746 0.6582 + 144ARG HB1 2353 10.248 5.283 13.866 -0.9252 1.2437 1.4695 + 144ARG HB2 2354 10.423 5.319 13.894 0.9280 1.3602 0.4075 + 144ARG CG 2355 10.319 5.240 14.056 -0.3572 -0.5679 0.3460 + 144ARG HG1 2356 10.229 5.254 14.120 -0.7655 -0.8417 -0.1633 + 144ARG HG2 2357 10.319 5.135 14.018 -0.8356 -1.1679 1.9882 + 144ARG CD 2358 10.437 5.266 14.150 -0.3038 0.1801 0.0603 + 144ARG HD1 2359 10.534 5.259 14.096 -1.4831 -2.3332 -1.7239 + 144ARG HD2 2360 10.436 5.369 14.191 0.6413 0.4685 -0.6320 + 144ARG NE 2361 10.436 5.167 14.260 0.1326 0.0291 -0.0724 + 144ARG HE 2362 10.348 5.121 14.269 -0.6126 1.3578 -0.6362 + 144ARG CZ 2363 10.519 5.163 14.369 0.2013 0.0701 -0.1287 + 144ARG NH1 2364 10.468 5.090 14.472 -0.4724 0.7261 0.0137 + 144ARG HH11 2365 10.513 5.101 14.561 0.5477 0.1145 -0.4252 + 144ARG HH12 2366 10.386 5.041 14.445 -0.2720 0.5975 -0.3567 + 144ARG NH2 2367 10.630 5.242 14.385 0.2283 -0.0305 0.2019 + 144ARG HH21 2368 10.644 5.319 14.323 2.3962 -0.7010 -0.1320 + 144ARG HH22 2369 10.663 5.244 14.479 1.2690 -2.2990 -0.1133 + 144ARG C 2370 10.224 5.537 14.070 -0.7083 -0.3298 -0.0099 + 144ARG O 2371 10.238 5.490 14.183 -1.1912 0.2656 0.2945 + 145THR N 2372 10.137 5.637 14.052 0.0170 0.3093 0.0457 + 145THR HN 2373 10.127 5.680 13.962 -0.8262 -0.8452 -0.4131 + 145THR CA 2374 10.020 5.651 14.134 0.2134 0.0007 0.3782 + 145THR HA 2375 10.042 5.638 14.239 -1.1983 -3.3120 0.2698 + 145THR CB 2376 9.947 5.781 14.124 0.0389 -0.1360 -0.1199 + 145THR HB 2377 9.850 5.773 14.178 0.3795 -0.1160 0.4883 + 145THR OG1 2378 9.908 5.821 13.993 0.0141 0.4285 0.0583 + 145THR HG1 2379 9.833 5.878 14.009 0.8139 0.8409 2.3409 + 145THR CG2 2380 10.029 5.902 14.170 0.2295 -0.0129 -0.7848 + 145THR HG21 2381 9.985 6.004 14.165 1.5811 0.5753 -0.9283 + 145THR HG22 2382 10.132 5.907 14.128 0.4976 2.2895 0.0997 + 145THR HG23 2383 10.048 5.889 14.279 -2.2580 0.3268 -0.2972 + 145THR C 2384 9.924 5.548 14.084 0.7138 -0.2077 -0.1529 + 145THR O 2385 9.932 5.504 13.969 -0.6659 0.1106 -0.3654 + 146ILE N 2386 9.832 5.501 14.170 0.4726 -0.1538 -0.3733 + 146ILE HN 2387 9.824 5.549 14.257 -0.1272 -1.4542 0.2877 + 146ILE CA 2388 9.767 5.376 14.148 -0.0118 0.0280 0.0557 + 146ILE HA 2389 9.802 5.328 14.057 0.7379 -0.3525 0.5392 + 146ILE CB 2390 9.803 5.282 14.259 -0.5435 0.0518 0.2469 + 146ILE HB 2391 9.909 5.304 14.283 -0.2062 1.5904 -2.5554 + 146ILE CG2 2392 9.731 5.310 14.392 -0.0170 0.3553 0.4689 + 146ILE HG21 2393 9.753 5.231 14.467 -1.8935 1.4176 2.1535 + 146ILE HG22 2394 9.622 5.321 14.371 0.0843 -1.0460 -0.8592 + 146ILE HG23 2395 9.757 5.409 14.433 0.4627 0.9354 -1.2080 + 146ILE CG1 2396 9.789 5.135 14.215 -0.2063 0.1296 -0.1015 + 146ILE HG11 2397 9.681 5.110 14.210 -0.5612 1.5858 0.1223 + 146ILE HG12 2398 9.831 5.079 14.302 -0.2622 0.1975 -0.0282 + 146ILE CD 2399 9.859 5.085 14.089 0.3433 0.0399 0.2379 + 146ILE HD1 2400 9.969 5.088 14.105 0.1917 2.5231 0.8632 + 146ILE HD2 2401 9.828 5.142 13.998 -0.3958 0.0076 0.4649 + 146ILE HD3 2402 9.816 4.984 14.072 -0.7608 0.9079 -2.1709 + 146ILE C 2403 9.622 5.386 14.116 0.1775 -0.5397 -1.0110 + 146ILE O 2404 9.538 5.296 14.116 0.0305 -0.3984 0.6465 + 147GLU N 2405 9.588 5.511 14.079 -0.1463 -0.3360 -0.0156 + 147GLU HN 2406 9.667 5.572 14.077 -0.5621 0.2480 0.8089 + 147GLU CA 2407 9.464 5.569 14.038 0.1733 0.1861 -0.2404 + 147GLU HA 2408 9.385 5.523 14.095 -1.7596 0.7028 -2.4524 + 147GLU CB 2409 9.473 5.720 14.063 0.2416 0.2057 -0.3421 + 147GLU HB1 2410 9.552 5.739 14.139 0.4465 -1.6836 -0.0999 + 147GLU HB2 2411 9.491 5.770 13.966 -1.7760 -1.0594 -1.3769 + 147GLU CG 2412 9.346 5.776 14.129 0.0242 -0.4739 -0.1848 + 147GLU HG1 2413 9.315 5.707 14.211 -2.6199 1.3164 0.3274 + 147GLU HG2 2414 9.358 5.873 14.182 -1.3416 -1.0133 1.1000 + 147GLU CD 2415 9.231 5.796 14.031 -0.4022 0.0677 0.4194 + 147GLU OE1 2416 9.154 5.700 14.004 -0.0294 -0.0721 -0.1360 + 147GLU OE2 2417 9.215 5.913 13.988 0.1971 -0.1806 -0.4697 + 147GLU C 2418 9.438 5.549 13.892 -0.5431 -0.0140 -0.0785 + 147GLU O 2419 9.358 5.606 13.817 -0.2595 0.5274 0.0310 + 148MET N 2420 9.496 5.438 13.846 -0.4975 -0.0567 0.0922 + 148MET HN 2421 9.561 5.388 13.903 -0.3740 0.6962 0.6029 + 148MET CA 2422 9.494 5.396 13.709 0.1513 0.3432 -0.0391 + 148MET HA 2423 9.401 5.407 13.656 0.0245 1.1901 0.3656 + 148MET CB 2424 9.619 5.457 13.642 0.2540 0.0235 -0.1593 + 148MET HB1 2425 9.718 5.424 13.681 0.0712 -0.1469 0.1546 + 148MET HB2 2426 9.609 5.425 13.536 2.6457 -0.4602 -0.2564 + 148MET CG 2427 9.625 5.610 13.639 0.2226 0.0363 0.4063 + 148MET HG1 2428 9.535 5.654 13.591 0.8124 0.3280 -0.4403 + 148MET HG2 2429 9.628 5.648 13.743 1.1420 -0.4184 0.5409 + 148MET SD 2430 9.769 5.668 13.545 -0.0608 -0.2201 -0.1916 + 148MET CE 2431 9.879 5.660 13.690 -0.3173 -0.3394 0.0063 + 148MET HE1 2432 9.874 5.564 13.746 1.7463 1.0083 2.5224 + 148MET HE2 2433 9.852 5.744 13.757 -0.9057 -0.5698 0.0593 + 148MET HE3 2434 9.986 5.670 13.663 -0.5015 -0.2177 -0.6947 + 148MET C 2435 9.517 5.249 13.712 0.4097 0.3863 -0.0121 + 148MET O 2436 9.567 5.194 13.810 -0.1632 0.0720 0.1033 + 149ASP N 2437 9.476 5.177 13.606 -0.1189 0.2413 0.2908 + 149ASP HN 2438 9.421 5.221 13.536 -0.4112 -0.4824 0.0645 + 149ASP CA 2439 9.488 5.035 13.594 0.0310 0.3388 -0.7117 + 149ASP HA 2440 9.471 5.003 13.695 0.7103 -1.7381 -1.2527 + 149ASP CB 2441 9.370 4.975 13.514 -0.4919 0.2010 0.1658 + 149ASP HB1 2442 9.370 5.013 13.409 -0.6948 1.5044 0.6336 + 149ASP HB2 2443 9.375 4.864 13.522 -0.1509 0.0486 -2.0718 + 149ASP CG 2444 9.234 5.013 13.571 -0.3275 0.1805 0.5666 + 149ASP OD1 2445 9.166 5.102 13.513 0.5484 0.1320 -0.5602 + 149ASP OD2 2446 9.196 4.959 13.677 0.1755 0.2664 0.8011 + 149ASP C 2447 9.619 4.990 13.539 0.3987 0.3842 0.1448 + 149ASP O 2448 9.657 4.874 13.554 -0.1821 0.1129 -0.4732 + 150ASP N 2449 9.695 5.082 13.476 -0.0012 0.8298 0.2973 + 150ASP HN 2450 9.656 5.173 13.475 1.5304 1.4697 -0.7609 + 150ASP CA 2451 9.821 5.062 13.411 -0.2231 0.3561 0.0222 + 150ASP HA 2452 9.856 4.964 13.440 -1.8712 -0.3939 -0.4825 + 150ASP CB 2453 9.808 5.076 13.258 -0.0056 -0.1675 -0.0385 + 150ASP HB1 2454 9.703 5.051 13.235 -0.5242 -0.5775 2.6720 + 150ASP HB2 2455 9.834 5.179 13.226 1.2903 -0.6965 -0.7132 + 150ASP CG 2456 9.903 4.977 13.192 -0.1651 -0.1640 -0.2568 + 150ASP OD1 2457 9.970 4.889 13.252 0.7532 0.6282 -0.1048 + 150ASP OD2 2458 9.906 4.973 13.066 -0.0339 0.0093 -0.2648 + 150ASP C 2459 9.918 5.161 13.466 0.0750 0.0222 0.1146 + 150ASP O 2460 9.879 5.255 13.536 -0.1545 -0.0433 0.0769 + 151THR N 2461 10.049 5.140 13.447 0.0826 -0.2623 0.5198 + 151THR HN 2462 10.083 5.061 13.395 0.6972 0.6895 -0.5122 + 151THR CA 2463 10.156 5.232 13.466 0.0613 -0.1014 -0.1561 + 151THR HA 2464 10.137 5.288 13.556 1.6153 0.0644 0.0717 + 151THR CB 2465 10.283 5.153 13.481 -0.1494 -0.4661 -0.3213 + 151THR HB 2466 10.367 5.222 13.506 -0.5911 0.0851 -0.3346 + 151THR OG1 2467 10.309 5.073 13.367 0.2771 -0.2749 -0.3595 + 151THR HG1 2468 10.379 5.011 13.389 -0.5125 -0.6007 1.3228 + 151THR CG2 2469 10.264 5.056 13.599 0.1429 -0.2166 -0.0808 + 151THR HG21 2470 10.364 5.028 13.637 -0.1473 0.1316 0.9523 + 151THR HG22 2471 10.207 4.966 13.569 0.5865 -0.5098 -0.0408 + 151THR HG23 2472 10.209 5.092 13.689 0.3275 0.3438 -0.1880 + 151THR C 2473 10.168 5.330 13.353 0.0345 0.0524 -0.0327 + 151THR O 2474 10.180 5.303 13.234 0.7611 0.0688 0.0365 + 152ILE N 2475 10.170 5.459 13.390 0.3049 0.1166 -0.2531 + 152ILE HN 2476 10.166 5.489 13.485 -0.9389 0.8370 -0.5395 + 152ILE CA 2477 10.171 5.559 13.287 0.4354 0.4730 0.0840 + 152ILE HA 2478 10.114 5.532 13.200 1.0255 2.6301 -0.9581 + 152ILE CB 2479 10.092 5.671 13.347 -0.3001 -0.1260 0.2232 + 152ILE HB 2480 9.999 5.621 13.380 -0.1218 -1.5374 -1.3955 + 152ILE CG2 2481 10.161 5.735 13.469 -0.1779 -0.0898 0.1357 + 152ILE HG21 2482 10.103 5.822 13.508 -1.5749 -1.0590 0.2116 + 152ILE HG22 2483 10.176 5.667 13.555 2.0151 0.2844 0.0648 + 152ILE HG23 2484 10.263 5.773 13.446 0.1054 -0.1638 1.2188 + 152ILE CG1 2485 10.045 5.771 13.240 0.5565 0.3734 0.3087 + 152ILE HG11 2486 10.129 5.823 13.188 -0.5361 1.3450 -0.4801 + 152ILE HG12 2487 9.990 5.712 13.164 -0.1764 1.1289 0.2550 + 152ILE CD 2488 9.959 5.882 13.300 0.5556 0.3926 0.2580 + 152ILE HD1 2489 9.888 5.823 13.364 0.9442 0.4956 0.7810 + 152ILE HD2 2490 9.887 5.925 13.227 0.0191 0.4704 0.8253 + 152ILE HD3 2491 10.013 5.961 13.356 1.8215 0.2422 -0.7526 + 152ILE C 2492 10.307 5.591 13.234 0.6389 -0.1379 0.2446 + 152ILE O 2493 10.345 5.704 13.206 0.3456 -0.1260 -0.1073 + 153GLN N 2494 10.399 5.494 13.214 0.0784 -0.5796 -0.1941 + 153GLN HN 2495 10.378 5.402 13.246 -0.2803 -0.2730 0.4650 + 153GLN CA 2496 10.529 5.525 13.164 0.2378 -0.4475 0.3140 + 153GLN HA 2497 10.511 5.589 13.079 -1.3790 -0.3165 0.7533 + 153GLN CB 2498 10.616 5.597 13.268 0.3876 -0.4644 0.2056 + 153GLN HB1 2499 10.559 5.682 13.311 -0.4609 -1.1163 0.3576 + 153GLN HB2 2500 10.630 5.536 13.361 0.8422 1.2177 1.2628 + 153GLN CG 2501 10.744 5.658 13.210 -0.2326 0.5681 -0.0356 + 153GLN HG1 2502 10.722 5.760 13.170 0.3071 -0.0081 -1.7964 + 153GLN HG2 2503 10.777 5.594 13.126 -0.9897 -0.5376 0.5138 + 153GLN CD 2504 10.860 5.672 13.307 0.1535 -0.0480 -0.4144 + 153GLN OE1 2505 10.913 5.780 13.333 -0.1630 0.0178 -0.0309 + 153GLN NE2 2506 10.896 5.556 13.368 -0.2098 0.1508 0.1779 + 153GLN HE21 2507 10.960 5.562 13.445 -0.4705 -0.4668 0.4560 + 153GLN HE22 2508 10.837 5.481 13.339 -0.7537 0.8945 -0.6379 + 153GLN C 2509 10.614 5.410 13.124 0.1555 -0.2771 -0.3369 + 153GLN O 2510 10.698 5.369 13.204 0.6020 0.3222 -0.4872 + 154PRO N 2511 10.617 5.380 12.997 0.3304 -0.2004 -0.3510 + 154PRO CD 2512 10.510 5.403 12.902 -0.0541 -0.1656 0.0725 + 154PRO HD1 2513 10.411 5.385 12.949 0.6362 -0.7875 1.2679 + 154PRO HD2 2514 10.520 5.503 12.855 0.4662 -1.2159 -2.0636 + 154PRO CA 2515 10.713 5.284 12.951 0.1748 -0.3759 -0.3003 + 154PRO HA 2516 10.695 5.195 13.008 0.3956 0.0453 0.4265 + 154PRO CB 2517 10.676 5.258 12.805 -0.3750 0.1829 -0.2676 + 154PRO HB1 2518 10.699 5.155 12.772 1.2908 1.1330 -2.1342 + 154PRO HB2 2519 10.731 5.333 12.743 -0.5998 0.8668 0.3630 + 154PRO CG 2520 10.528 5.296 12.793 -0.3439 0.2676 -0.3966 + 154PRO HG1 2521 10.508 5.325 12.687 2.0095 1.0461 -0.6271 + 154PRO HG2 2522 10.472 5.204 12.822 1.3012 -0.4626 0.4949 + 154PRO C 2523 10.858 5.317 12.962 0.1153 -0.3030 0.1161 + 154PRO O 2524 10.898 5.433 12.952 0.4839 -0.4615 -0.2851 + 155ARG N 2525 10.937 5.212 12.989 -0.4238 -0.5358 0.7890 + 155ARG HN 2526 10.886 5.128 13.005 0.2665 -1.5113 -1.9940 + 155ARG CA 2527 11.079 5.212 12.972 -0.5198 0.1173 -0.1026 + 155ARG HA 2528 11.119 5.312 12.969 0.6150 -0.3498 -0.6771 + 155ARG CB 2529 11.146 5.125 13.080 0.1262 0.2795 -0.3788 + 155ARG HB1 2530 11.101 5.024 13.091 0.0739 0.5083 1.5651 + 155ARG HB2 2531 11.253 5.121 13.049 0.7915 0.3052 1.8978 + 155ARG CG 2532 11.142 5.186 13.221 0.3817 0.3674 -0.4059 + 155ARG HG1 2533 11.208 5.274 13.215 1.3731 -0.2710 1.1320 + 155ARG HG2 2534 11.040 5.221 13.250 0.9359 0.7966 1.0027 + 155ARG CD 2535 11.199 5.086 13.322 -0.2263 -0.2099 -0.6312 + 155ARG HD1 2536 11.218 5.127 13.424 -0.6319 -1.4572 -0.0514 + 155ARG HD2 2537 11.291 5.041 13.280 0.9482 0.4719 1.2318 + 155ARG NE 2538 11.089 4.988 13.340 -0.0875 -0.3732 -0.6496 + 155ARG HE 2539 10.993 5.017 13.334 0.7596 2.6793 0.8205 + 155ARG CZ 2540 11.107 4.853 13.351 0.2110 -0.2573 0.2100 + 155ARG NH1 2541 11.229 4.795 13.334 0.3851 0.2387 -0.2586 + 155ARG HH11 2542 11.221 4.695 13.332 2.3725 0.0081 2.7076 + 155ARG HH12 2543 11.294 4.844 13.275 -0.1692 0.9462 -0.2564 + 155ARG NH2 2544 11.006 4.775 13.398 0.0814 -0.0069 0.3695 + 155ARG HH21 2545 10.916 4.814 13.417 -0.9852 -1.7012 -1.1284 + 155ARG HH22 2546 11.028 4.680 13.420 -0.7419 -0.2351 0.2195 + 155ARG C 2547 11.110 5.149 12.840 -0.2375 0.0248 0.0028 + 155ARG O 2548 11.104 5.028 12.821 -0.1236 -0.0150 0.2211 + 156ILE N 2549 11.139 5.230 12.737 -0.7389 -0.0656 -0.2034 + 156ILE HN 2550 11.131 5.329 12.745 0.2612 -0.1540 2.0242 + 156ILE CA 2551 11.150 5.174 12.606 0.0918 -0.2075 -0.0887 + 156ILE HA 2552 11.152 5.066 12.613 0.0898 -0.1818 0.3000 + 156ILE CB 2553 11.037 5.207 12.512 -0.1074 0.3153 0.3354 + 156ILE HB 2554 11.054 5.177 12.406 2.1165 0.7238 0.5693 + 156ILE CG2 2555 10.911 5.136 12.564 0.1032 -0.3973 -0.1158 + 156ILE HG21 2556 10.864 5.196 12.645 0.9188 1.6823 -1.1672 + 156ILE HG22 2557 10.838 5.114 12.483 -1.7318 1.8497 0.9311 + 156ILE HG23 2558 10.944 5.039 12.606 0.8809 0.1542 0.5373 + 156ILE CG1 2559 11.013 5.358 12.498 -0.4848 0.2061 -0.2051 + 156ILE HG11 2560 10.989 5.399 12.599 -1.1879 2.4487 -1.2715 + 156ILE HG12 2561 11.103 5.408 12.457 -1.3060 0.5069 -1.6357 + 156ILE CD 2562 10.900 5.394 12.402 -0.7989 0.5251 0.2854 + 156ILE HD1 2563 10.884 5.504 12.400 0.9866 0.8114 1.9005 + 156ILE HD2 2564 10.910 5.370 12.294 -0.1723 1.9861 0.0138 + 156ILE HD3 2565 10.797 5.363 12.431 -0.5055 -0.3120 0.4343 + 156ILE C 2566 11.272 5.219 12.533 -0.2161 0.1916 -0.3574 + 156ILE O 2567 11.339 5.320 12.554 -0.6162 0.4309 -0.2206 + 157GLN N 2568 11.312 5.136 12.435 0.2815 0.1346 -0.1095 + 157GLN HN 2569 11.261 5.050 12.431 1.0094 -0.2996 0.0667 + 157GLN CA 2570 11.413 5.161 12.338 0.4435 0.3220 0.1067 + 157GLN HA 2571 11.442 5.264 12.348 -1.9339 1.0377 -0.3193 + 157GLN CB 2572 11.527 5.060 12.359 -0.2067 -0.5083 -0.3953 + 157GLN HB1 2573 11.562 5.054 12.464 1.5220 -2.2638 -1.0474 + 157GLN HB2 2574 11.501 4.957 12.328 -1.0521 -0.0396 -1.2315 + 157GLN CG 2575 11.642 5.103 12.266 -0.2434 -0.0747 -0.2483 + 157GLN HG1 2576 11.724 5.029 12.266 0.2170 0.4459 -0.1100 + 157GLN HG2 2577 11.606 5.115 12.161 1.3763 -2.0711 -1.0313 + 157GLN CD 2578 11.699 5.234 12.318 -0.3589 -0.2339 0.2673 + 157GLN OE1 2579 11.649 5.339 12.279 -0.5373 -0.5945 -0.4734 + 157GLN NE2 2580 11.811 5.223 12.395 0.3129 0.4786 -0.6048 + 157GLN HE21 2581 11.840 5.303 12.447 -0.3618 1.0292 -1.0812 + 157GLN HE22 2582 11.862 5.138 12.379 -0.3474 -0.0649 0.1711 + 157GLN C 2583 11.360 5.144 12.199 -0.2476 0.3807 0.3636 + 157GLN O 2584 11.331 5.029 12.170 0.2248 0.1047 0.9726 + 158ALA N 2585 11.358 5.248 12.114 -0.8631 -0.2172 -0.3522 + 158ALA HN 2586 11.372 5.344 12.139 0.0107 0.0182 -1.7504 + 158ALA CA 2587 11.339 5.231 11.974 0.1601 0.0804 -0.5162 + 158ALA HA 2588 11.254 5.166 11.959 -0.1396 -0.2045 2.4896 + 158ALA CB 2589 11.325 5.365 11.900 0.2251 0.3474 -0.0489 + 158ALA HB1 2590 11.257 5.333 11.817 0.6345 0.7389 -0.5302 + 158ALA HB2 2591 11.281 5.448 11.959 0.6592 -0.1273 0.9270 + 158ALA HB3 2592 11.429 5.396 11.877 0.2608 -0.6077 -1.2211 + 158ALA C 2593 11.460 5.165 11.916 0.1551 -0.3083 -0.0816 + 158ALA O 2594 11.569 5.218 11.929 0.1648 -0.2218 -0.5306 + 159LYS N 2595 11.447 5.048 11.849 -0.0942 0.1553 -0.8430 + 159LYS HN 2596 11.366 4.992 11.832 0.2244 -0.9712 1.3121 + 159LYS CA 2597 11.557 4.964 11.815 0.2628 0.2343 0.0678 + 159LYS HA 2598 11.648 5.008 11.852 0.5863 -0.7182 0.4136 + 159LYS CB 2599 11.526 4.832 11.888 0.1770 0.2154 0.0164 + 159LYS HB1 2600 11.444 4.851 11.961 1.4113 2.4069 0.8586 + 159LYS HB2 2601 11.492 4.755 11.816 -0.7588 0.3808 0.2871 + 159LYS CG 2602 11.649 4.778 11.962 0.1354 0.1086 0.0032 + 159LYS HG1 2603 11.625 4.707 12.044 2.0750 -3.4555 -2.5107 + 159LYS HG2 2604 11.708 4.861 12.007 -0.5827 1.3292 -1.2993 + 159LYS CD 2605 11.746 4.704 11.870 0.0670 -0.0616 0.0457 + 159LYS HD1 2606 11.796 4.621 11.925 -0.7594 -0.7049 -0.1713 + 159LYS HD2 2607 11.689 4.656 11.787 -0.8093 1.4752 -0.2458 + 159LYS CE 2608 11.856 4.793 11.812 -0.6216 0.4238 -0.4942 + 159LYS HE1 2609 11.825 4.899 11.807 -0.7920 0.3282 -1.4070 + 159LYS HE2 2610 11.951 4.790 11.869 0.2011 0.1623 -1.8656 + 159LYS NZ 2611 11.892 4.747 11.676 0.0978 -0.3533 -0.0555 + 159LYS HZ1 2612 11.943 4.657 11.669 0.0335 -0.2479 -1.8815 + 159LYS HZ2 2613 11.952 4.822 11.634 -0.0108 -1.7707 -2.7030 + 159LYS HZ3 2614 11.806 4.740 11.618 -1.2416 -1.5797 2.0529 + 159LYS C 2615 11.573 4.941 11.668 0.0199 0.0310 0.0780 + 159LYS O 2616 11.637 4.844 11.629 -0.5268 -0.3340 0.0883 + 160ILE N 2617 11.522 5.034 11.586 -0.3259 -0.2010 0.0330 + 160ILE HN 2618 11.466 5.105 11.628 0.7954 1.7939 -1.8384 + 160ILE CA 2619 11.521 5.031 11.443 -0.1272 0.3023 0.0157 + 160ILE HA 2620 11.482 4.936 11.407 0.3798 0.5512 -1.1997 + 160ILE CB 2621 11.432 5.145 11.403 0.4540 0.7316 -0.0258 + 160ILE HB 2622 11.331 5.133 11.448 0.5659 0.8574 0.2672 + 160ILE CG2 2623 11.473 5.284 11.454 -0.2824 0.8194 0.3283 + 160ILE HG21 2624 11.408 5.371 11.431 -2.0349 -0.1259 1.7233 + 160ILE HG22 2625 11.576 5.315 11.425 0.4664 -0.2200 1.8262 + 160ILE HG23 2626 11.487 5.283 11.564 0.0267 0.1716 0.2829 + 160ILE CG1 2627 11.425 5.165 11.250 -0.2650 -0.0039 -0.0836 + 160ILE HG11 2628 11.361 5.255 11.241 0.7897 0.8263 0.8378 + 160ILE HG12 2629 11.522 5.190 11.203 -0.2943 2.1375 0.9732 + 160ILE CD 2630 11.366 5.045 11.175 -0.4884 0.2943 -0.3771 + 160ILE HD1 2631 11.263 5.026 11.214 -0.1430 0.0064 0.3973 + 160ILE HD2 2632 11.419 4.949 11.189 0.3940 0.7962 -0.2589 + 160ILE HD3 2633 11.365 5.058 11.065 1.1508 0.0906 -0.4167 + 160ILE C 2634 11.660 5.045 11.393 0.1776 -0.2707 0.7094 + 160ILE O 2635 11.701 4.982 11.295 -0.4720 0.0429 0.2341 + 161TYR N 2636 11.752 5.117 11.461 0.1532 -0.1421 0.6015 + 161TYR HN 2637 11.716 5.154 11.546 0.1225 -0.5403 0.7817 + 161TYR CA 2638 11.886 5.151 11.424 0.1342 -0.3654 0.3504 + 161TYR HA 2639 11.874 5.164 11.317 0.5024 -2.6340 0.0355 + 161TYR CB 2640 11.930 5.287 11.481 0.1406 -0.2216 -0.0027 + 161TYR HB1 2641 12.039 5.305 11.468 0.1507 -0.2082 0.0828 + 161TYR HB2 2642 11.896 5.378 11.429 0.5819 0.3612 0.7425 + 161TYR CG 2643 11.885 5.302 11.622 -0.1683 -0.0749 -0.1106 + 161TYR CD1 2644 11.793 5.398 11.657 -0.2959 -0.1560 -0.2222 + 161TYR HD1 2645 11.747 5.460 11.582 -0.8155 -1.7343 -1.2040 + 161TYR CE1 2646 11.761 5.421 11.789 0.2604 0.0518 -0.1187 + 161TYR HE1 2647 11.682 5.491 11.811 0.9988 0.8562 -0.0340 + 161TYR CZ 2648 11.833 5.357 11.888 -0.0112 0.2739 0.2276 + 161TYR OH 2649 11.806 5.368 12.026 0.4097 0.1550 0.3171 + 161TYR HH 2650 11.823 5.279 12.057 3.5251 0.1931 -1.2258 + 161TYR CD2 2651 11.953 5.236 11.722 -0.1592 -0.0911 -0.1355 + 161TYR HD2 2652 12.033 5.167 11.697 1.6932 2.2997 -0.7489 + 161TYR CE2 2653 11.930 5.266 11.854 0.1285 0.5967 -0.2448 + 161TYR HE2 2654 11.990 5.213 11.927 0.0376 0.7903 -0.0310 + 161TYR C 2655 11.994 5.049 11.432 0.5739 0.0990 0.1795 + 161TYR O 2656 11.974 4.938 11.483 0.0934 0.4250 0.7026 + 162LYS N 2657 12.114 5.081 11.380 0.5074 0.5477 0.3042 + 162LYS HN 2658 12.119 5.170 11.336 -2.0964 -0.0052 -1.1353 + 162LYS CA 2659 12.238 5.011 11.388 0.2977 0.1168 -0.1594 + 162LYS HA 2660 12.229 4.918 11.334 1.5833 0.0708 -0.2890 + 162LYS CB 2661 12.352 5.090 11.323 0.7185 -0.7820 -0.5133 + 162LYS HB1 2662 12.456 5.080 11.363 0.9229 -3.5135 -1.7220 + 162LYS HB2 2663 12.321 5.194 11.346 0.3146 -0.9591 -0.2528 + 162LYS CG 2664 12.360 5.064 11.173 0.4372 -0.5283 -0.5773 + 162LYS HG1 2665 12.396 4.960 11.155 0.8854 -0.0956 -2.1900 + 162LYS HG2 2666 12.257 5.068 11.130 -0.4024 -1.3104 1.3521 + 162LYS CD 2667 12.442 5.166 11.093 0.1058 0.3922 0.2784 + 162LYS HD1 2668 12.542 5.168 11.141 0.3138 -3.0488 0.0670 + 162LYS HD2 2669 12.387 5.259 11.118 -1.4815 -0.5442 0.3061 + 162LYS CE 2670 12.442 5.122 10.947 0.5366 0.8974 0.1262 + 162LYS HE1 2671 12.485 5.021 10.936 1.3647 0.9660 2.7791 + 162LYS HE2 2672 12.340 5.107 10.903 1.6500 0.2285 -2.2440 + 162LYS NZ 2673 12.508 5.221 10.858 0.4314 0.0799 -0.8749 + 162LYS HZ1 2674 12.476 5.213 10.760 -0.4259 1.7777 -0.7348 + 162LYS HZ2 2675 12.610 5.205 10.868 0.1575 -1.2033 0.0993 + 162LYS HZ3 2676 12.489 5.321 10.877 1.9082 -0.0105 1.0989 + 162LYS C 2677 12.288 4.964 11.520 -0.0351 -0.0168 -0.0717 + 162LYS O 2678 12.270 5.021 11.628 0.0690 0.0125 -0.0760 + 163GLU N 2679 12.374 4.861 11.513 0.0638 0.0477 0.1408 + 163GLU HN 2680 12.408 4.830 11.425 -0.5289 -1.4465 0.4185 + 163GLU CA 2681 12.432 4.794 11.626 -0.1093 -0.1111 0.1365 + 163GLU HA 2682 12.353 4.762 11.693 1.6433 -0.8597 1.8500 + 163GLU CB 2683 12.519 4.671 11.595 0.3915 0.1908 0.3598 + 163GLU HB1 2684 12.589 4.698 11.512 1.1648 -2.8137 0.0213 + 163GLU HB2 2685 12.583 4.637 11.680 2.0529 -2.2472 -1.8516 + 163GLU CG 2686 12.437 4.547 11.560 -0.0382 0.4986 0.2345 + 163GLU HG1 2687 12.347 4.539 11.625 -1.2108 1.3876 -1.2805 + 163GLU HG2 2688 12.490 4.451 11.582 1.0281 1.1459 0.5251 + 163GLU CD 2689 12.388 4.549 11.416 -0.0012 0.5120 0.2283 + 163GLU OE1 2690 12.267 4.523 11.393 -0.0483 0.7354 0.2697 + 163GLU OE2 2691 12.476 4.558 11.327 -0.1300 -0.0093 0.0355 + 163GLU C 2692 12.518 4.884 11.707 -0.2824 0.4366 -0.2786 + 163GLU O 2693 12.506 4.889 11.829 -0.3472 -0.7253 -0.2266 + 164ASN N 2694 12.605 4.969 11.649 -0.1160 0.1598 -0.4168 + 164ASN HN 2695 12.617 4.961 11.550 0.5579 2.1402 -0.4865 + 164ASN CA 2696 12.679 5.060 11.730 -0.6086 0.0656 0.1357 + 164ASN HA 2697 12.703 4.992 11.810 -2.3674 -1.0320 -0.2691 + 164ASN CB 2698 12.807 5.099 11.655 -0.6994 0.4027 0.1577 + 164ASN HB1 2699 12.799 5.191 11.593 -1.2120 0.2301 -0.0405 + 164ASN HB2 2700 12.829 5.015 11.586 -3.3280 -0.2269 0.0772 + 164ASN CG 2701 12.922 5.114 11.754 -0.3793 0.2508 -0.1923 + 164ASN OD1 2702 12.971 5.227 11.762 0.5281 -0.1516 -0.0645 + 164ASN ND2 2703 12.959 5.011 11.834 0.2720 0.7835 0.1922 + 164ASN HD21 2704 12.906 4.927 11.838 0.3859 0.6968 -0.1243 + 164ASN HD22 2705 13.041 5.021 11.891 -0.3062 -2.5561 1.6463 + 164ASN C 2706 12.603 5.175 11.788 -0.0650 0.3854 0.2119 + 164ASN O 2707 12.638 5.235 11.890 -0.1307 0.4070 0.2253 + 165PHE N 2708 12.487 5.209 11.730 -0.0364 -0.0582 -0.1218 + 165PHE HN 2709 12.453 5.167 11.646 -1.4810 -2.0199 1.4219 + 165PHE CA 2710 12.397 5.299 11.795 0.6151 0.2766 0.3246 + 165PHE HA 2711 12.449 5.386 11.833 0.6016 -0.9949 3.2385 + 165PHE CB 2712 12.289 5.344 11.695 -0.2034 -0.4155 0.9136 + 165PHE HB1 2713 12.323 5.313 11.594 -1.7243 -0.1866 0.3363 + 165PHE HB2 2714 12.190 5.297 11.716 -0.6663 0.2294 0.1776 + 165PHE CG 2715 12.277 5.492 11.691 -0.1955 -0.4385 0.0134 + 165PHE CD1 2716 12.171 5.563 11.744 0.4042 0.2923 0.2472 + 165PHE HD1 2717 12.091 5.502 11.783 -0.2009 -1.2313 -3.3456 + 165PHE CE1 2718 12.175 5.700 11.740 -0.0134 0.2904 -0.3334 + 165PHE HE1 2719 12.098 5.761 11.786 0.0232 -0.0832 0.2233 + 165PHE CZ 2720 12.284 5.764 11.686 0.1648 0.0829 -0.2058 + 165PHE HZ 2721 12.282 5.871 11.700 0.8124 -0.0089 0.6335 + 165PHE CD2 2722 12.377 5.554 11.620 -0.3005 -0.1305 0.1347 + 165PHE HD2 2723 12.458 5.497 11.577 -0.6144 -0.0234 -0.5963 + 165PHE CE2 2724 12.386 5.691 11.630 -0.0151 -0.1163 -0.2780 + 165PHE HE2 2725 12.471 5.745 11.591 1.8361 -2.3160 0.6519 + 165PHE C 2726 12.339 5.240 11.919 0.4208 -0.3695 -0.0737 + 165PHE O 2727 12.328 5.307 12.022 0.1155 -0.0024 -0.3474 + 166GLU N 2728 12.291 5.114 11.911 -0.0960 -0.1635 -0.2767 + 166GLU HN 2729 12.293 5.066 11.824 -0.5034 0.2950 -0.5329 + 166GLU CA 2730 12.224 5.060 12.025 -0.0325 -0.2636 -0.2843 + 166GLU HA 2731 12.165 5.139 12.069 -1.4470 0.0847 -2.7678 + 166GLU CB 2732 12.139 4.935 11.995 0.3441 -0.5576 -0.1080 + 166GLU HB1 2733 12.194 4.846 11.957 0.8126 -0.8302 1.2100 + 166GLU HB2 2734 12.082 4.953 11.901 0.6136 0.6601 -0.0421 + 166GLU CG 2735 12.052 4.897 12.115 0.1699 -0.1081 -0.0921 + 166GLU HG1 2736 11.997 4.804 12.089 -0.6382 -0.0868 1.5771 + 166GLU HG2 2737 12.118 4.873 12.201 0.5498 -0.7527 -0.5640 + 166GLU CD 2738 11.952 5.007 12.144 0.5211 0.2196 -0.1199 + 166GLU OE1 2739 11.948 5.038 12.266 -0.4189 0.0829 -0.1098 + 166GLU OE2 2740 11.885 5.063 12.053 -0.0867 -0.1048 0.1305 + 166GLU C 2741 12.319 5.012 12.129 0.0117 0.6255 0.0927 + 166GLU O 2742 12.288 5.023 12.247 0.1498 0.3863 0.1470 + 167GLU N 2743 12.434 4.956 12.087 0.0857 0.5580 0.3774 + 167GLU HN 2744 12.445 4.932 11.991 -0.3245 -2.4378 1.0869 + 167GLU CA 2745 12.542 4.922 12.174 -0.0864 -0.0299 0.3542 + 167GLU HA 2746 12.501 4.851 12.244 0.1142 -0.4880 0.0111 + 167GLU CB 2747 12.657 4.853 12.098 -0.1475 -0.1307 0.3490 + 167GLU HB1 2748 12.614 4.797 12.012 4.2548 1.4119 -2.8955 + 167GLU HB2 2749 12.734 4.923 12.061 -0.7705 2.2668 3.5643 + 167GLU CG 2750 12.724 4.758 12.197 -0.0866 -0.6221 -0.1628 + 167GLU HG1 2751 12.658 4.673 12.227 0.5077 -1.3267 -0.8409 + 167GLU HG2 2752 12.756 4.813 12.289 0.5392 0.4236 -1.0004 + 167GLU CD 2753 12.849 4.698 12.135 0.1058 -0.6188 0.2059 + 167GLU OE1 2754 12.845 4.650 12.018 0.1201 -0.0544 -0.0300 + 167GLU OE2 2755 12.955 4.695 12.203 0.3630 0.4214 -0.1594 + 167GLU C 2756 12.596 5.035 12.254 -0.0825 0.2414 -0.0392 + 167GLU O 2757 12.600 5.019 12.376 0.3341 -0.0520 -0.0848 + 168ASP N 2758 12.612 5.156 12.196 -0.3521 0.3221 0.0670 + 168ASP HN 2759 12.600 5.167 12.098 -1.1151 0.2880 0.1525 + 168ASP CA 2760 12.644 5.270 12.276 -0.0352 -0.1969 0.6816 + 168ASP HA 2761 12.698 5.228 12.360 0.4971 1.4806 1.1774 + 168ASP CB 2762 12.741 5.356 12.194 -0.4362 0.1593 0.5812 + 168ASP HB1 2763 12.805 5.303 12.121 0.0393 -0.5683 1.5209 + 168ASP HB2 2764 12.684 5.429 12.133 0.1984 0.4403 0.3345 + 168ASP CG 2765 12.836 5.430 12.288 0.0963 0.0908 0.1002 + 168ASP OD1 2766 12.886 5.537 12.243 0.3430 -0.0219 0.1074 + 168ASP OD2 2767 12.880 5.369 12.389 0.3872 0.0060 -0.0713 + 168ASP C 2768 12.532 5.357 12.324 0.0823 0.2670 0.0929 + 168ASP O 2769 12.551 5.466 12.378 -0.5169 0.1568 0.5321 + 169LYS N 2770 12.405 5.317 12.302 -0.0120 0.6264 -0.0192 + 169LYS HN 2771 12.380 5.232 12.256 -1.9716 1.1212 0.1514 + 169LYS CA 2772 12.295 5.383 12.365 -0.6464 -0.2040 -0.2449 + 169LYS HA 2773 12.311 5.489 12.346 -2.3913 0.2516 0.8235 + 169LYS CB 2774 12.164 5.329 12.306 -0.6968 -0.0363 -0.2910 + 169LYS HB1 2775 12.111 5.256 12.370 -0.8863 0.3046 -0.0667 + 169LYS HB2 2776 12.186 5.275 12.212 0.2957 0.9286 -0.6167 + 169LYS CG 2777 12.067 5.444 12.277 -0.6007 -0.0597 -0.7016 + 169LYS HG1 2778 11.964 5.402 12.277 -1.1467 1.2394 -1.6467 + 169LYS HG2 2779 12.073 5.504 12.370 0.6364 0.2897 -1.0001 + 169LYS CD 2780 12.095 5.516 12.145 0.1690 0.4318 -0.2647 + 169LYS HD1 2781 12.091 5.436 12.068 -1.6760 -0.3866 0.6655 + 169LYS HD2 2782 12.199 5.555 12.143 -0.5107 2.2483 0.0575 + 169LYS CE 2783 11.995 5.628 12.115 -0.2651 0.1101 0.0214 + 169LYS HE1 2784 12.036 5.716 12.168 0.0175 1.8204 -3.0301 + 169LYS HE2 2785 11.990 5.661 12.009 -1.6236 2.4069 0.8081 + 169LYS NZ 2786 11.858 5.602 12.163 -0.3924 0.0405 -0.3477 + 169LYS HZ1 2787 11.850 5.579 12.265 -0.5581 -0.4436 -0.4639 + 169LYS HZ2 2788 11.813 5.522 12.114 -0.0011 0.0597 -0.7155 + 169LYS HZ3 2789 11.798 5.685 12.144 -0.8209 -0.1021 0.3653 + 169LYS C 2790 12.299 5.366 12.513 -0.2086 -0.1932 -0.2512 + 169LYS O 2791 12.267 5.462 12.583 0.2638 -0.2839 0.0910 + 170LEU N 2792 12.338 5.246 12.560 -0.3859 -0.1496 0.0006 + 170LEU HN 2793 12.367 5.178 12.493 0.8152 1.9083 -1.5865 + 170LEU CA 2794 12.372 5.215 12.695 -0.7454 0.0413 0.1360 + 170LEU HA 2795 12.282 5.191 12.750 -0.7382 0.4521 0.3352 + 170LEU CB 2796 12.441 5.077 12.700 -0.5238 0.1491 0.1772 + 170LEU HB1 2797 12.517 5.059 12.779 -1.6355 -4.4451 0.2215 + 170LEU HB2 2798 12.511 5.083 12.614 -0.8459 0.2127 -0.0782 + 170LEU CG 2799 12.351 4.954 12.682 -0.2422 0.0174 -0.3175 + 170LEU HG 2800 12.315 4.923 12.782 -0.1949 1.0365 0.0163 + 170LEU CD1 2801 12.439 4.841 12.625 0.4085 0.3845 -0.0242 + 170LEU HD11 2802 12.469 4.851 12.518 1.4247 -2.6377 -0.0195 + 170LEU HD12 2803 12.534 4.829 12.682 1.1774 2.7537 -0.7846 + 170LEU HD13 2804 12.387 4.744 12.639 1.2001 0.1789 1.6090 + 170LEU CD2 2805 12.225 4.969 12.594 -0.3323 -0.3475 -0.2510 + 170LEU HD21 2806 12.145 5.036 12.632 1.4019 2.7877 -2.0218 + 170LEU HD22 2807 12.259 5.015 12.498 0.3644 -1.3277 -0.4717 + 170LEU HD23 2808 12.176 4.871 12.578 -0.5920 -0.1905 -0.4230 + 170LEU C 2809 12.454 5.309 12.776 0.1547 -0.5832 -0.0447 + 170LEU O 2810 12.528 5.396 12.731 0.7018 -0.5935 0.8241 + 171SER N 2811 12.440 5.296 12.909 -0.9139 -0.2219 -0.1182 + 171SER HN 2812 12.389 5.219 12.948 1.7599 -1.6935 0.4630 + 171SER CA 2813 12.531 5.359 13.000 -0.1407 -0.7138 -0.5511 + 171SER HA 2814 12.524 5.465 12.978 -0.5703 -0.6112 0.0776 + 171SER CB 2815 12.482 5.346 13.145 0.3560 0.1404 -0.2980 + 171SER HB1 2816 12.375 5.376 13.141 0.1722 -0.5625 -0.7828 + 171SER HB2 2817 12.480 5.241 13.182 1.7564 0.6535 1.2157 + 171SER OG 2818 12.557 5.420 13.239 0.1309 -0.0233 0.0000 + 171SER HG1 2819 12.536 5.385 13.326 -0.1673 -1.2556 -0.5695 + 171SER C 2820 12.674 5.323 12.985 0.1003 0.2415 -0.5229 + 171SER O 2821 12.714 5.227 12.919 0.7372 -0.3747 0.7494 + 172LYS N 2822 12.769 5.403 13.037 -0.2930 0.4158 -0.0462 + 172LYS HN 2823 12.749 5.468 13.109 -0.7381 0.8616 -0.5687 + 172LYS CA 2824 12.906 5.383 12.998 -0.1356 0.2582 0.5888 + 172LYS HA 2825 12.916 5.383 12.891 -0.1971 1.8418 0.5891 + 172LYS CB 2826 12.989 5.501 13.051 0.2195 0.2062 0.1395 + 172LYS HB1 2827 13.096 5.487 13.024 0.2659 1.2949 -0.2281 + 172LYS HB2 2828 12.988 5.510 13.162 -1.5657 -1.0139 0.2285 + 172LYS CG 2829 12.950 5.634 12.987 -0.0633 -0.0249 -0.1724 + 172LYS HG1 2830 12.960 5.705 13.072 -3.1114 -2.1420 1.9703 + 172LYS HG2 2831 12.844 5.634 12.953 0.0040 0.7691 -0.3982 + 172LYS CD 2832 13.043 5.688 12.878 0.5518 -0.4756 0.1292 + 172LYS HD1 2833 13.137 5.726 12.924 -0.3085 0.2063 1.3272 + 172LYS HD2 2834 12.988 5.772 12.830 0.9743 0.8453 1.9738 + 172LYS CE 2835 13.061 5.585 12.766 0.0239 -0.4138 -0.0119 + 172LYS HE1 2836 12.964 5.564 12.715 -0.6710 1.5814 0.4722 + 172LYS HE2 2837 13.098 5.487 12.803 -0.5133 -0.9806 -0.9673 + 172LYS NZ 2838 13.147 5.640 12.660 0.0687 -0.0630 0.1964 + 172LYS HZ1 2839 13.086 5.684 12.588 0.5371 1.3015 0.6141 + 172LYS HZ2 2840 13.219 5.703 12.700 0.0079 -0.4662 0.9390 + 172LYS HZ3 2841 13.192 5.559 12.613 3.3734 2.0955 -0.3919 + 172LYS C 2842 12.967 5.257 13.048 -0.5319 -0.2918 -0.3155 + 172LYS O 2843 13.035 5.184 12.977 0.1528 0.2886 -0.2599 + 173SER N 2844 12.939 5.219 13.174 0.3081 0.1022 -0.0136 + 173SER HN 2845 12.893 5.285 13.232 0.4166 -0.1003 0.2990 + 173SER CA 2846 12.983 5.093 13.226 0.1181 0.1756 0.3328 + 173SER HA 2847 13.081 5.070 13.188 -0.2830 0.0160 -0.5859 + 173SER CB 2848 12.989 5.104 13.380 0.0969 0.0614 0.3476 + 173SER HB1 2849 13.037 5.201 13.406 -0.2823 0.5118 -0.6397 + 173SER HB2 2850 12.886 5.111 13.420 0.7615 1.0236 1.8900 + 173SER OG 2851 13.072 4.999 13.429 0.6985 0.5138 0.2898 + 173SER HG1 2852 13.045 4.916 13.390 2.2518 -0.0549 0.4399 + 173SER C 2853 12.887 4.981 13.205 0.0113 0.2889 0.2248 + 173SER O 2854 12.919 4.864 13.219 -0.5812 0.1439 0.3978 + 174THR N 2855 12.766 5.004 13.151 0.3741 0.2505 -0.5937 + 174THR HN 2856 12.734 5.097 13.138 0.5847 0.5455 1.0224 + 174THR CA 2857 12.692 4.893 13.098 0.2891 0.0176 0.0123 + 174THR HA 2858 12.705 4.808 13.164 -0.8258 0.0826 0.3102 + 174THR CB 2859 12.543 4.900 13.099 0.2705 -0.1649 -0.2035 + 174THR HB 2860 12.491 4.822 13.040 -2.1346 0.1963 1.4239 + 174THR OG1 2861 12.487 5.020 13.048 -0.5846 -0.5323 -0.1195 + 174THR HG1 2862 12.393 5.006 13.059 -0.3304 -0.9723 1.4737 + 174THR CG2 2863 12.488 4.892 13.243 0.3721 -0.2956 -0.1731 + 174THR HG21 2864 12.516 4.797 13.294 -1.7531 -0.6003 0.4275 + 174THR HG22 2865 12.377 4.896 13.248 0.3881 0.6054 -0.5611 + 174THR HG23 2866 12.534 4.977 13.298 0.6109 -1.2238 1.0521 + 174THR C 2867 12.734 4.852 12.961 0.3747 0.2708 -0.0360 + 174THR O 2868 12.729 4.734 12.926 0.2412 -0.0809 1.1774 + 175ARG N 2869 12.787 4.946 12.880 -0.0071 0.3696 -0.1640 + 175ARG HN 2870 12.750 5.038 12.895 1.0953 0.8633 -0.4804 + 175ARG CA 2871 12.869 4.926 12.765 0.4166 -0.4222 0.2720 + 175ARG HA 2872 12.807 4.879 12.690 0.4584 -2.0735 1.2669 + 175ARG CB 2873 12.924 5.054 12.700 0.0357 -0.3108 0.1697 + 175ARG HB1 2874 12.835 5.120 12.686 0.0258 -0.4324 -0.3378 + 175ARG HB2 2875 12.976 5.118 12.775 -1.0667 -2.0845 2.4600 + 175ARG CG 2876 13.005 5.038 12.572 -0.0113 0.1103 0.0858 + 175ARG HG1 2877 13.043 5.136 12.537 -0.9976 0.3528 -0.2923 + 175ARG HG2 2878 13.097 4.975 12.579 -0.6232 -0.9036 -0.9101 + 175ARG CD 2879 12.919 4.984 12.458 -0.0685 -0.0776 0.2092 + 175ARG HD1 2880 12.838 5.056 12.431 -1.3763 -0.8375 2.1092 + 175ARG HD2 2881 12.864 4.890 12.482 -0.3432 -0.9047 -3.6066 + 175ARG NE 2882 13.004 4.956 12.339 -0.6471 0.5020 -0.3358 + 175ARG HE 2883 13.001 4.866 12.295 0.4794 0.2273 0.1150 + 175ARG CZ 2884 13.076 5.045 12.265 0.1824 -0.2715 -0.4742 + 175ARG NH1 2885 13.165 4.994 12.175 0.6232 0.0818 -0.2474 + 175ARG HH11 2886 13.187 4.897 12.183 0.1604 -0.0859 -1.0248 + 175ARG HH12 2887 13.239 5.061 12.171 0.2219 0.5439 -0.0121 + 175ARG NH2 2888 13.067 5.181 12.277 -0.3923 -0.3832 0.2987 + 175ARG HH21 2889 13.123 5.230 12.211 -0.4985 -0.7800 -0.0842 + 175ARG HH22 2890 12.999 5.225 12.336 0.1537 -3.3500 3.2144 + 175ARG C 2891 12.986 4.835 12.781 0.6128 -0.2462 -0.1481 + 175ARG O 2892 12.999 4.739 12.705 0.0974 -0.3202 -0.1369 + 176GLN N 2893 13.074 4.868 12.877 -0.2367 -0.7644 0.8021 + 176GLN HN 2894 13.065 4.958 12.919 0.8617 -0.8365 1.1964 + 176GLN CA 2895 13.190 4.791 12.908 0.4466 -0.0274 0.0720 + 176GLN HA 2896 13.242 4.768 12.815 -0.6603 1.1072 -0.8142 + 176GLN CB 2897 13.286 4.873 12.996 -0.2106 0.8355 -0.0193 + 176GLN HB1 2898 13.254 4.887 13.101 2.3531 -1.0219 1.0220 + 176GLN HB2 2899 13.285 4.975 12.950 -0.4794 0.4757 -0.8179 + 176GLN CG 2900 13.435 4.839 13.000 -0.3169 0.3297 -0.0009 + 176GLN HG1 2901 13.473 4.797 13.095 3.0663 0.6093 -1.1883 + 176GLN HG2 2902 13.481 4.940 12.991 -0.1175 0.1681 -0.8176 + 176GLN CD 2903 13.485 4.759 12.881 -0.0039 0.7925 -0.1758 + 176GLN OE1 2904 13.513 4.812 12.773 0.3553 0.1446 -0.4029 + 176GLN NE2 2905 13.493 4.624 12.894 0.2693 0.8879 0.6195 + 176GLN HE21 2906 13.536 4.569 12.822 -2.5680 -1.5822 0.7621 + 176GLN HE22 2907 13.460 4.579 12.977 -0.0136 3.0953 1.7167 + 176GLN C 2908 13.150 4.665 12.975 -0.0431 0.1253 0.0658 + 176GLN O 2909 13.216 4.561 12.968 -0.7482 -0.3353 0.1935 + 177ALA N 2910 13.037 4.668 13.048 -0.1130 -0.0689 -0.0229 + 177ALA HN 2911 13.007 4.758 13.080 -1.1384 -0.0809 -0.9627 + 177ALA CA 2912 12.976 4.544 13.086 -0.1360 -0.0015 0.1685 + 177ALA HA 2913 13.057 4.494 13.138 0.6539 -0.7723 -1.7979 + 177ALA CB 2914 12.877 4.555 13.203 -0.0369 -0.1068 0.2549 + 177ALA HB1 2915 12.918 4.605 13.294 1.4857 0.2545 -0.6114 + 177ALA HB2 2916 12.840 4.455 13.236 -0.5811 -0.4582 -1.3964 + 177ALA HB3 2917 12.784 4.602 13.166 1.4409 2.3137 -0.4148 + 177ALA C 2918 12.927 4.450 12.982 -0.1289 -0.0157 0.1769 + 177ALA O 2919 12.953 4.330 12.987 0.3071 0.0734 0.0304 + 178ILE N 2920 12.861 4.503 12.877 -0.0924 -0.4002 -0.0440 + 178ILE HN 2921 12.824 4.593 12.899 -0.1465 -0.2340 -0.8164 + 178ILE CA 2922 12.827 4.447 12.750 -0.1003 -0.4806 -0.0106 + 178ILE HA 2923 12.759 4.367 12.776 -1.0306 0.0201 -0.8828 + 178ILE CB 2924 12.753 4.540 12.659 0.3554 0.0279 0.1520 + 178ILE HB 2925 12.744 4.640 12.707 -0.6850 -0.5663 1.2122 + 178ILE CG2 2926 12.806 4.556 12.516 -0.1527 0.2938 -0.0035 + 178ILE HG21 2927 12.794 4.459 12.463 -0.0602 1.0439 -1.4279 + 178ILE HG22 2928 12.741 4.636 12.474 1.6976 2.4962 1.2935 + 178ILE HG23 2929 12.912 4.590 12.518 0.1075 -0.5795 0.8180 + 178ILE CG1 2930 12.608 4.495 12.631 0.3128 0.3421 -0.1716 + 178ILE HG11 2931 12.613 4.395 12.582 -0.9247 -0.2874 0.9949 + 178ILE HG12 2932 12.550 4.556 12.559 -0.3230 2.0592 1.8013 + 178ILE CD 2933 12.522 4.475 12.755 0.5246 0.0734 -0.0693 + 178ILE HD1 2934 12.507 4.568 12.813 -1.7396 0.4397 -1.2395 + 178ILE HD2 2935 12.564 4.400 12.825 -0.7346 -0.9229 -0.3659 + 178ILE HD3 2936 12.420 4.440 12.727 0.1022 0.9822 0.3418 + 178ILE C 2937 12.939 4.387 12.673 -0.0035 -0.1471 -0.1272 + 178ILE O 2938 12.920 4.279 12.617 -0.3922 -0.0676 -0.1486 + 179ARG N 2939 13.058 4.449 12.666 -0.0757 0.0787 0.5633 + 179ARG HN 2940 13.068 4.541 12.704 1.8270 -0.5468 1.5412 + 179ARG CA 2941 13.177 4.402 12.603 -0.2218 0.3106 0.1145 + 179ARG HA 2942 13.153 4.349 12.512 2.3396 -1.9598 0.7274 + 179ARG CB 2943 13.269 4.520 12.568 0.1660 0.0828 0.3813 + 179ARG HB1 2944 13.372 4.484 12.553 -0.5546 -1.3467 -1.2730 + 179ARG HB2 2945 13.273 4.600 12.645 1.7479 0.0026 0.3790 + 179ARG CG 2946 13.228 4.581 12.433 0.3582 -0.0297 0.2654 + 179ARG HG1 2947 13.118 4.595 12.446 0.3301 0.4560 -0.5572 + 179ARG HG2 2948 13.271 4.682 12.420 -1.7804 1.0189 1.2217 + 179ARG CD 2949 13.270 4.500 12.310 0.1285 -0.4925 0.4869 + 179ARG HD1 2950 13.262 4.392 12.337 1.2117 -0.8840 -0.7584 + 179ARG HD2 2951 13.370 4.524 12.269 -1.0816 -1.8294 -3.2780 + 179ARG NE 2952 13.171 4.521 12.202 0.7279 -0.2947 -0.0244 + 179ARG HE 2953 13.087 4.575 12.216 0.6395 -0.0866 -1.2702 + 179ARG CZ 2954 13.210 4.518 12.071 -0.7314 0.0648 -0.4797 + 179ARG NH1 2955 13.322 4.454 12.025 -0.3947 0.1120 0.2763 + 179ARG HH11 2956 13.366 4.477 11.939 0.9770 -2.3078 0.3312 + 179ARG HH12 2957 13.386 4.409 12.087 -1.1482 -1.4450 -0.0700 + 179ARG NH2 2958 13.126 4.571 11.977 -0.8061 0.7109 -0.0390 + 179ARG HH21 2959 13.036 4.601 12.007 -1.0000 -1.0362 1.1336 + 179ARG HH22 2960 13.155 4.572 11.881 -0.4853 -1.4447 0.0389 + 179ARG C 2961 13.258 4.299 12.675 -0.4919 0.1565 0.1891 + 179ARG O 2962 13.309 4.207 12.612 -0.8469 0.0098 0.1110 + 180THR N 2963 13.274 4.308 12.808 -0.2087 0.3731 0.1457 + 180THR HN 2964 13.237 4.389 12.853 -1.3637 -1.1095 1.8223 + 180THR CA 2965 13.314 4.193 12.882 -0.5222 0.3893 0.3422 + 180THR HA 2966 13.404 4.155 12.836 -0.9719 0.7628 -0.8456 + 180THR CB 2967 13.350 4.218 13.025 -0.0877 -0.0324 0.3125 + 180THR HB 2968 13.365 4.117 13.070 -0.5937 0.6034 1.9159 + 180THR OG1 2969 13.254 4.291 13.101 0.0315 0.7250 -0.2695 + 180THR HG1 2970 13.259 4.385 13.083 0.1593 1.4102 3.3120 + 180THR CG2 2971 13.484 4.293 13.035 -0.1585 0.1662 -0.1957 + 180THR HG21 2972 13.562 4.233 12.983 1.2032 -0.2579 2.3111 + 180THR HG22 2973 13.476 4.387 12.977 -0.5503 1.2905 1.6697 + 180THR HG23 2974 13.514 4.300 13.142 -0.9878 1.5114 -0.0499 + 180THR C 2975 13.221 4.076 12.873 0.4587 -0.3768 0.2583 + 180THR O 2976 13.266 3.966 12.843 -0.2618 -0.4859 -0.4116 + 181ALA N 2977 13.088 4.093 12.874 0.4853 -0.0556 -0.7830 + 181ALA HN 2978 13.051 4.175 12.918 0.6012 -0.4410 0.0272 + 181ALA CA 2979 12.997 3.987 12.844 -0.1160 0.4352 -0.7159 + 181ALA HA 2980 13.023 3.902 12.906 1.5145 0.4046 -1.4286 + 181ALA CB 2981 12.857 4.044 12.874 0.0022 0.4274 -0.1478 + 181ALA HB1 2982 12.837 4.136 12.816 -0.7685 -2.2058 -4.1150 + 181ALA HB2 2983 12.848 4.063 12.983 -0.6610 -1.2325 0.0960 + 181ALA HB3 2984 12.778 3.967 12.862 -1.0882 1.2990 1.4504 + 181ALA C 2985 13.006 3.927 12.708 -0.5879 -0.1503 -0.4836 + 181ALA O 2986 13.007 3.806 12.685 -0.2117 -0.2443 0.0258 + 182ARG N 2987 13.031 4.009 12.605 -0.0750 0.2193 -0.0683 + 182ARG HN 2988 12.999 4.103 12.616 1.1422 0.3426 2.3801 + 182ARG CA 2989 13.054 3.969 12.470 0.4492 0.1575 0.0415 + 182ARG HA 2990 12.980 3.894 12.448 0.8758 -0.4275 0.5562 + 182ARG CB 2991 13.035 4.091 12.379 0.2023 -0.2061 -0.3943 + 182ARG HB1 2992 13.079 4.066 12.280 2.0118 0.1451 0.3051 + 182ARG HB2 2993 13.090 4.172 12.434 1.5684 -0.3158 -1.5936 + 182ARG CG 2994 12.887 4.118 12.353 0.3213 0.1040 -0.7410 + 182ARG HG1 2995 12.832 4.151 12.443 -1.4625 -4.1581 -0.2453 + 182ARG HG2 2996 12.838 4.023 12.322 1.8905 -0.5980 -1.1272 + 182ARG CD 2997 12.856 4.218 12.241 -0.4905 0.3412 -0.2946 + 182ARG HD1 2998 12.749 4.246 12.228 -0.6121 0.3013 0.6357 + 182ARG HD2 2999 12.907 4.313 12.266 -1.1434 1.1725 -2.1240 + 182ARG NE 3000 12.903 4.177 12.106 0.2067 0.1557 0.0034 + 182ARG HE 3001 12.929 4.080 12.097 -4.0295 -0.7804 -2.3049 + 182ARG CZ 3002 12.904 4.252 11.992 0.2235 0.1971 0.0300 + 182ARG NH1 3003 12.819 4.359 11.979 0.1619 0.1679 0.2383 + 182ARG HH11 3004 12.810 4.413 12.062 0.1658 3.2298 -1.7549 + 182ARG HH12 3005 12.805 4.401 11.890 -1.0134 -1.2618 -0.2725 + 182ARG NH2 3006 12.941 4.197 11.873 0.4785 -0.0072 0.2009 + 182ARG HH21 3007 13.011 4.126 11.878 -0.8032 -1.4867 -2.6464 + 182ARG HH22 3008 12.905 4.239 11.789 -1.0964 1.7438 1.7423 + 182ARG C 3009 13.180 3.891 12.449 0.1442 -0.3225 0.0085 + 182ARG O 3010 13.191 3.806 12.360 0.2469 -0.1152 -0.1703 + 183ASN N 3011 13.280 3.927 12.530 0.0317 0.0362 -0.0085 + 183ASN HN 3012 13.277 4.002 12.596 1.9932 -1.3238 1.6407 + 183ASN CA 3013 13.406 3.861 12.517 0.1268 0.1305 0.3704 + 183ASN HA 3014 13.428 3.832 12.415 0.1554 -1.7844 0.9204 + 183ASN CB 3015 13.507 3.969 12.561 0.5715 0.1072 -0.5930 + 183ASN HB1 3016 13.485 3.997 12.666 2.2043 1.3154 -0.5692 + 183ASN HB2 3017 13.498 4.060 12.498 -1.5066 -0.1269 -0.6215 + 183ASN CG 3018 13.653 3.927 12.547 0.5845 0.0216 -0.2674 + 183ASN OD1 3019 13.695 3.896 12.436 0.0233 -0.0815 -0.4544 + 183ASN ND2 3020 13.724 3.906 12.661 -0.2980 0.2188 0.3206 + 183ASN HD21 3021 13.696 3.936 12.752 -0.3391 2.5939 -0.4717 + 183ASN HD22 3022 13.822 3.899 12.642 -0.3191 -0.7490 0.5201 + 183ASN C 3023 13.418 3.732 12.589 0.2165 0.0229 0.1700 + 183ASN O 3024 13.465 3.636 12.528 0.5986 0.0675 0.3728 + 184LYS N 3025 13.363 3.721 12.711 0.2173 -0.0916 0.1564 + 184LYS HN 3026 13.326 3.802 12.755 2.1204 0.2146 1.2294 + 184LYS CA 3027 13.355 3.599 12.787 0.3207 -0.3130 -0.1954 + 184LYS HA 3028 13.456 3.562 12.778 0.2793 -0.3197 -0.6948 + 184LYS CB 3029 13.343 3.618 12.939 -0.7248 0.6115 -0.3778 + 184LYS HB1 3030 13.239 3.640 12.971 -1.7219 -2.4592 -1.4846 + 184LYS HB2 3031 13.365 3.520 12.985 -0.9625 1.3506 1.2875 + 184LYS CG 3032 13.444 3.719 12.994 -0.4790 -0.0445 0.3610 + 184LYS HG1 3033 13.426 3.720 13.104 -1.0361 2.1849 0.2652 + 184LYS HG2 3034 13.415 3.819 12.955 -0.9153 -0.7813 -1.2071 + 184LYS CD 3035 13.590 3.681 12.975 -0.3998 0.4595 -0.1136 + 184LYS HD1 3036 13.609 3.656 12.868 -2.0256 4.2428 -1.2850 + 184LYS HD2 3037 13.604 3.593 13.042 3.5833 0.0109 -1.5160 + 184LYS CE 3038 13.698 3.784 13.009 0.1892 -0.0217 -0.5775 + 184LYS HE1 3039 13.712 3.859 12.928 -0.5090 -0.0780 -0.7509 + 184LYS HE2 3040 13.802 3.744 13.003 0.3338 0.3583 -0.7361 + 184LYS NZ 3041 13.685 3.850 13.140 -0.0502 -0.4838 -0.3627 + 184LYS HZ1 3042 13.687 3.771 13.209 -2.4949 0.8506 1.2491 + 184LYS HZ2 3043 13.764 3.916 13.156 -1.3383 1.5339 -2.3867 + 184LYS HZ3 3044 13.593 3.894 13.160 -0.3659 -1.6952 0.9137 + 184LYS C 3045 13.270 3.486 12.740 -0.0623 0.0557 -0.3865 + 184LYS O 3046 13.176 3.491 12.660 -0.7260 -0.9245 0.3207 + 185GLY N 3047 13.309 3.364 12.782 -0.3267 0.1204 0.0325 + 185GLY HN 3048 13.367 3.367 12.863 0.1578 -0.0208 -0.3028 + 185GLY CA 3049 13.260 3.245 12.720 -0.3924 0.2706 -0.2044 + 185GLY HA1 3050 13.262 3.257 12.613 0.0445 1.6973 -0.0390 + 185GLY HA2 3051 13.332 3.166 12.738 0.9014 1.5085 0.0966 + 185GLY C 3052 13.127 3.188 12.756 -0.1629 -0.2807 -0.2047 + 185GLY O 3053 13.125 3.067 12.777 -0.4120 -0.4075 -0.9547 + 186LEU N 3054 13.021 3.270 12.767 -0.1120 -0.2580 0.0225 + 186LEU HN 3055 13.039 3.366 12.749 0.8636 -0.4529 -0.0667 + 186LEU CA 3056 12.882 3.238 12.765 -0.2263 0.2173 0.1225 + 186LEU HA 3057 12.860 3.136 12.790 0.7207 -0.3483 -1.3263 + 186LEU CB 3058 12.795 3.320 12.862 -0.3111 0.1327 0.1212 + 186LEU HB1 3059 12.697 3.358 12.825 0.1007 0.8570 -0.2135 + 186LEU HB2 3060 12.770 3.243 12.938 0.1675 1.2019 1.3531 + 186LEU CG 3061 12.856 3.440 12.935 -0.2558 0.2331 -0.0854 + 186LEU HG 3062 12.943 3.414 13.000 -1.9199 -0.3861 1.8958 + 186LEU CD1 3063 12.760 3.504 13.037 -0.3043 -0.6011 0.4061 + 186LEU HD11 3064 12.806 3.588 13.093 -0.2170 0.8865 -1.9017 + 186LEU HD12 3065 12.675 3.542 12.976 0.5685 1.2735 0.3723 + 186LEU HD13 3066 12.720 3.431 13.111 -2.2642 -0.9021 -0.9357 + 186LEU CD2 3067 12.900 3.554 12.842 0.4756 -0.4255 -0.5447 + 186LEU HD21 3068 12.971 3.515 12.766 -0.0009 -0.9157 -0.7326 + 186LEU HD22 3069 12.818 3.612 12.796 -0.3905 -0.6809 0.6538 + 186LEU HD23 3070 12.949 3.635 12.901 -0.7936 -0.5698 0.6951 + 186LEU C 3071 12.831 3.256 12.626 0.2398 -0.4981 -0.1458 + 186LEU O 3072 12.902 3.317 12.546 0.4315 -0.2463 0.2220 + 187GLU N 3073 12.712 3.203 12.592 -0.2238 0.2222 0.3307 + 187GLU HN 3074 12.658 3.151 12.657 1.0544 0.6210 1.6939 + 187GLU CA 3075 12.648 3.228 12.466 0.2666 0.5022 0.1312 + 187GLU HA 3076 12.669 3.331 12.438 0.5621 0.2400 -0.5962 + 187GLU CB 3077 12.681 3.118 12.365 -0.6010 -0.2874 0.7031 + 187GLU HB1 3078 12.653 3.017 12.402 0.2944 -0.5776 0.5958 + 187GLU HB2 3079 12.792 3.132 12.361 -0.7305 1.2709 2.8606 + 187GLU CG 3080 12.634 3.131 12.220 0.1516 -0.6634 0.4280 + 187GLU HG1 3081 12.527 3.103 12.207 -0.2327 0.2948 1.5289 + 187GLU HG2 3082 12.629 3.234 12.178 -2.9456 -0.9566 0.0429 + 187GLU CD 3083 12.717 3.039 12.131 -0.1636 -0.0781 -0.4745 + 187GLU OE1 3084 12.834 3.076 12.102 -0.2684 0.3363 -0.3767 + 187GLU OE2 3085 12.668 2.930 12.092 0.1630 -0.2659 -0.3459 + 187GLU C 3086 12.501 3.235 12.486 0.1947 -0.0467 -0.1885 + 187GLU O 3087 12.443 3.155 12.561 -0.2575 0.1076 -0.3772 + 188ILE N 3088 12.434 3.326 12.413 0.1817 0.5320 0.5364 + 188ILE HN 3089 12.479 3.394 12.357 0.0893 0.8118 0.8107 + 188ILE CA 3090 12.291 3.336 12.416 0.1066 -0.2591 -0.0561 + 188ILE HA 3091 12.266 3.335 12.521 0.9895 1.1942 0.1636 + 188ILE CB 3092 12.251 3.470 12.363 -0.0160 -0.0332 0.6030 + 188ILE HB 3093 12.317 3.548 12.406 0.2415 -0.0513 0.2300 + 188ILE CG2 3094 12.255 3.469 12.209 -0.0016 -0.2570 0.6081 + 188ILE HG21 3095 12.358 3.448 12.174 0.4484 1.7704 0.6564 + 188ILE HG22 3096 12.227 3.565 12.159 -0.8110 -0.4178 0.7578 + 188ILE HG23 3097 12.180 3.396 12.172 -1.6018 1.8471 -0.3217 + 188ILE CG1 3098 12.109 3.501 12.413 -0.2843 -0.0708 -0.1167 + 188ILE HG11 3099 12.041 3.414 12.406 -1.0165 0.4941 -0.0682 + 188ILE HG12 3100 12.061 3.578 12.349 0.7194 0.3396 -0.3826 + 188ILE CD 3101 12.108 3.551 12.558 -0.3772 -0.3284 -0.0252 + 188ILE HD1 3102 12.193 3.620 12.572 -0.1554 -0.3954 -1.0266 + 188ILE HD2 3103 12.119 3.457 12.617 -1.0807 -0.2857 0.1689 + 188ILE HD3 3104 12.014 3.600 12.592 -0.1303 1.2814 -1.6728 + 188ILE C 3105 12.227 3.217 12.353 0.2233 -0.3840 0.0733 + 188ILE O 3106 12.251 3.177 12.239 0.6647 0.6899 -0.2108 + 189GLN N 3107 12.135 3.153 12.427 -0.3064 0.2868 -0.0061 + 189GLN HN 3108 12.100 3.184 12.515 -2.2806 0.2742 -0.7634 + 189GLN CA 3109 12.060 3.046 12.367 0.2926 -0.0700 -0.1177 + 189GLN HA 3110 12.087 3.017 12.267 1.3317 -1.4369 0.5389 + 189GLN CB 3111 12.056 2.922 12.459 0.0905 0.0601 0.0492 + 189GLN HB1 3112 12.003 2.837 12.411 2.3692 -1.0646 -0.4366 + 189GLN HB2 3113 11.994 2.939 12.550 1.3299 -0.9414 1.0910 + 189GLN CG 3114 12.194 2.865 12.491 0.3087 0.3760 -0.3280 + 189GLN HG1 3115 12.187 2.770 12.548 -0.9241 1.4528 1.3535 + 189GLN HG2 3116 12.243 2.933 12.564 2.6397 -1.2616 -0.3861 + 189GLN CD 3117 12.280 2.857 12.366 0.6687 -0.4666 -0.0346 + 189GLN OE1 3118 12.230 2.836 12.256 0.2905 -0.3422 0.1219 + 189GLN NE2 3119 12.413 2.878 12.382 0.4440 0.1764 0.9849 + 189GLN HE21 3120 12.474 2.887 12.304 -2.8408 0.1672 -1.5980 + 189GLN HE22 3121 12.451 2.905 12.471 -0.1831 0.2409 1.2339 + 189GLN C 3122 11.925 3.108 12.362 0.2694 -0.0902 0.2380 + 189GLN O 3123 11.875 3.168 12.457 0.1356 0.0338 0.0834 + 190TYR N 3124 11.859 3.087 12.247 0.0882 -0.4660 0.4076 + 190TYR HN 3125 11.901 3.054 12.162 -1.6238 -0.8411 -0.3001 + 190TYR CA 3126 11.717 3.101 12.244 0.1498 0.1438 0.1686 + 190TYR HA 3127 11.683 3.176 12.313 0.7359 0.2793 0.3078 + 190TYR CB 3128 11.659 3.141 12.107 0.4291 0.0561 0.0280 + 190TYR HB1 3129 11.716 3.099 12.022 1.3863 -0.7666 1.0560 + 190TYR HB2 3130 11.558 3.097 12.094 1.4998 -2.2513 -0.4929 + 190TYR CG 3131 11.659 3.290 12.094 0.4030 -0.0127 -0.7679 + 190TYR CD1 3132 11.546 3.358 12.057 0.2975 -0.1354 -0.6658 + 190TYR HD1 3133 11.463 3.302 12.017 -0.4593 -1.7751 3.1361 + 190TYR CE1 3134 11.530 3.494 12.067 -0.8717 -0.3238 0.0897 + 190TYR HE1 3135 11.441 3.545 12.032 -1.7539 -2.3060 -0.5564 + 190TYR CZ 3136 11.638 3.566 12.112 -0.7309 -0.3504 -0.2183 + 190TYR OH 3137 11.629 3.707 12.121 -0.1668 -0.3172 -0.1420 + 190TYR HH 3138 11.718 3.735 12.142 0.5183 -3.2835 0.9670 + 190TYR CD2 3139 11.767 3.367 12.131 -0.0473 0.2568 -0.0077 + 190TYR HD2 3140 11.864 3.324 12.149 -0.1050 0.4055 0.6506 + 190TYR CE2 3141 11.757 3.504 12.143 -0.4565 0.2343 -0.0605 + 190TYR HE2 3142 11.844 3.561 12.171 -0.8020 1.2469 -1.0739 + 190TYR C 3143 11.666 2.973 12.301 -0.8092 0.4702 0.0479 + 190TYR O 3144 11.680 2.866 12.242 -0.1088 0.4954 0.1611 + 191GLY N 3145 11.615 2.972 12.426 -0.5176 0.3768 0.1702 + 191GLY HN 3146 11.610 3.062 12.468 0.7349 0.0279 1.0643 + 191GLY CA 3147 11.587 2.858 12.507 0.2389 -0.1449 -0.3028 + 191GLY HA1 3148 11.572 2.901 12.605 0.4110 -1.5207 0.3410 + 191GLY HA2 3149 11.666 2.785 12.498 -0.9643 -1.6243 1.0696 + 191GLY C 3150 11.461 2.787 12.473 -0.0839 0.2315 0.0759 + 191GLY O 3151 11.364 2.847 12.427 -0.6196 -0.2830 0.5498 + 192GLY N 3152 11.474 2.653 12.486 0.1541 0.2337 -0.1272 + 192GLY HN 3153 11.561 2.610 12.506 -0.2271 0.6938 2.6268 + 192GLY CA 3154 11.361 2.568 12.464 0.0832 0.2415 0.1832 + 192GLY HA1 3155 11.403 2.469 12.456 0.4636 0.4574 -0.4645 + 192GLY HA2 3156 11.311 2.593 12.372 1.9331 0.1405 -0.8532 + 192GLY C 3157 11.267 2.561 12.579 -0.1957 -0.4763 -0.0869 + 192GLY O 3158 11.291 2.620 12.685 0.5463 -0.2644 -0.3853 + 193LEU N 3159 11.154 2.490 12.561 -0.5229 -0.0810 0.3820 + 193LEU HN 3160 11.137 2.454 12.470 -1.1711 -1.0572 0.8834 + 193LEU CA 3161 11.049 2.483 12.658 -0.2758 -0.1115 0.6539 + 193LEU HA 3162 11.028 2.581 12.698 0.0849 1.4143 -2.8439 + 193LEU CB 3163 10.915 2.443 12.595 -0.0738 -0.0099 0.1660 + 193LEU HB1 3164 10.925 2.336 12.567 -1.4071 -0.2083 0.4220 + 193LEU HB2 3165 10.890 2.503 12.505 -1.2655 -0.6381 0.0792 + 193LEU CG 3166 10.795 2.467 12.689 -0.0804 -0.0794 0.1798 + 193LEU HG 3167 10.799 2.389 12.767 -1.5329 -0.2490 0.0891 + 193LEU CD1 3168 10.665 2.441 12.610 0.2396 0.2317 -0.4518 + 193LEU HD11 3169 10.652 2.525 12.539 -3.2927 0.1322 0.0709 + 193LEU HD12 3170 10.576 2.436 12.677 1.9557 0.8850 1.9090 + 193LEU HD13 3171 10.660 2.347 12.552 -0.1000 0.1801 -0.3390 + 193LEU CD2 3172 10.789 2.606 12.753 -0.2748 0.0169 -0.0431 + 193LEU HD21 3173 10.699 2.609 12.818 -0.2145 -1.1465 0.0949 + 193LEU HD22 3174 10.791 2.696 12.687 0.3403 -0.1541 -0.2531 + 193LEU HD23 3175 10.875 2.613 12.824 -0.2419 0.9599 -0.1586 + 193LEU C 3176 11.082 2.388 12.768 0.6115 0.1290 0.5962 + 193LEU O 3177 11.037 2.399 12.882 -0.6324 -0.2747 0.1562 + 194GLU N 3178 11.184 2.303 12.747 0.8230 0.5483 -0.0429 + 194GLU HN 3179 11.219 2.292 12.654 0.2965 1.9247 -0.4056 + 194GLU CA 3180 11.246 2.225 12.849 -0.3777 -0.0659 0.2083 + 194GLU HA 3181 11.177 2.156 12.895 1.8697 -2.7696 -0.4367 + 194GLU CB 3182 11.365 2.140 12.801 -0.0584 0.3861 0.1950 + 194GLU HB1 3183 11.432 2.204 12.741 1.1016 -0.3358 0.7144 + 194GLU HB2 3184 11.430 2.105 12.885 -0.6909 2.2820 1.4791 + 194GLU CG 3185 11.318 2.027 12.710 -0.0226 0.2526 0.3395 + 194GLU HG1 3186 11.401 1.992 12.644 -0.6500 1.2350 -0.9981 + 194GLU HG2 3187 11.239 2.073 12.647 -0.7452 0.3194 1.2907 + 194GLU CD 3188 11.255 1.917 12.793 0.8431 -0.3526 0.1862 + 194GLU OE1 3189 11.255 1.923 12.919 -0.2491 -0.0275 0.1721 + 194GLU OE2 3190 11.189 1.828 12.732 0.2098 0.1591 0.1206 + 194GLU C 3191 11.302 2.318 12.951 0.1780 0.0751 -0.2154 + 194GLU O 3192 11.300 2.286 13.070 -0.4405 0.4470 -0.1299 + 195LEU N 3193 11.332 2.444 12.917 0.3305 -0.0204 -0.4401 + 195LEU HN 3194 11.329 2.480 12.824 -2.0157 1.5000 0.2122 + 195LEU CA 3195 11.400 2.532 13.008 -0.3755 -0.1319 0.2046 + 195LEU HA 3196 11.429 2.474 13.094 -1.1084 0.4046 0.8178 + 195LEU CB 3197 11.526 2.598 12.948 -0.3992 -0.4978 -0.2484 + 195LEU HB1 3198 11.505 2.669 12.865 1.0330 1.5168 1.1314 + 195LEU HB2 3199 11.578 2.656 13.026 -1.7547 -1.0014 1.0355 + 195LEU CG 3200 11.624 2.491 12.896 -0.0097 -0.2562 0.0197 + 195LEU HG 3201 11.574 2.436 12.813 -0.2815 -1.5611 1.0388 + 195LEU CD1 3202 11.754 2.556 12.847 -0.6015 0.4789 -0.6013 + 195LEU HD11 3203 11.805 2.605 12.933 0.2457 -0.5191 -0.5374 + 195LEU HD12 3204 11.739 2.644 12.781 0.3954 1.6586 0.7427 + 195LEU HD13 3205 11.818 2.483 12.794 -1.2885 -0.1336 -0.5909 + 195LEU CD2 3206 11.663 2.381 12.996 -0.1290 -0.0681 0.2801 + 195LEU HD21 3207 11.706 2.297 12.936 0.7769 -1.0029 2.1978 + 195LEU HD22 3208 11.731 2.419 13.075 0.2024 1.4972 -0.7599 + 195LEU HD23 3209 11.571 2.336 13.038 -0.6636 0.6059 -0.1607 + 195LEU C 3210 11.305 2.633 13.061 -0.3784 -0.1457 0.2166 + 195LEU O 3211 11.349 2.729 13.123 -0.0628 -0.0462 -0.1643 + 196LEU N 3212 11.172 2.615 13.046 -0.3579 -0.0742 -0.1529 + 196LEU HN 3213 11.138 2.547 12.982 0.8545 0.9609 -1.9142 + 196LEU CA 3214 11.077 2.676 13.134 -0.1081 0.1160 -0.0212 + 196LEU HA 3215 11.102 2.781 13.128 0.2630 -0.0064 -0.6697 + 196LEU CB 3216 10.930 2.656 13.094 -0.0178 0.1682 -0.3760 + 196LEU HB1 3217 10.905 2.550 13.073 -1.0043 0.2884 0.1984 + 196LEU HB2 3218 10.906 2.707 12.998 -1.1989 -0.2143 -0.2922 + 196LEU CG 3219 10.836 2.714 13.201 -0.0922 0.5516 -0.6566 + 196LEU HG 3220 10.840 2.647 13.289 1.0604 1.7179 0.1724 + 196LEU CD1 3221 10.691 2.716 13.150 -0.2893 0.3576 -0.1183 + 196LEU HD11 3222 10.679 2.785 13.063 0.6742 -0.9149 -1.2789 + 196LEU HD12 3223 10.628 2.753 13.233 1.3055 -0.9185 1.6541 + 196LEU HD13 3224 10.653 2.615 13.121 1.1628 0.4098 -2.2634 + 196LEU CD2 3225 10.872 2.858 13.240 0.4923 0.2127 0.0561 + 196LEU HD21 3226 10.968 2.860 13.296 0.7645 -2.8573 -0.2940 + 196LEU HD22 3227 10.889 2.910 13.143 -0.2360 1.2148 0.4590 + 196LEU HD23 3228 10.791 2.912 13.293 -2.7571 -1.9557 -2.6346 + 196LEU C 3229 11.100 2.634 13.275 -0.0662 0.0690 -0.0434 + 196LEU O 3230 11.113 2.705 13.374 -0.1385 -0.0640 0.0615 + 197ASP N 3231 11.115 2.501 13.295 0.2288 0.1183 0.0791 + 197ASP HN 3232 11.091 2.431 13.228 -1.1766 1.6817 -1.0853 + 197ASP CA 3233 11.136 2.452 13.427 -0.3338 -0.0509 0.1017 + 197ASP HA 3234 11.057 2.499 13.484 -0.4131 -0.9290 0.7205 + 197ASP CB 3235 11.133 2.299 13.439 0.0636 -0.0475 0.2928 + 197ASP HB1 3236 11.037 2.257 13.401 -0.0237 -0.7542 1.2847 + 197ASP HB2 3237 11.212 2.242 13.385 1.7002 1.2483 1.3283 + 197ASP CG 3238 11.135 2.264 13.587 0.1447 -0.3903 0.1992 + 197ASP OD1 3239 11.059 2.325 13.666 -0.2363 -0.3924 -0.1653 + 197ASP OD2 3240 11.191 2.154 13.612 0.1176 -0.4010 0.2147 + 197ASP C 3241 11.265 2.503 13.481 -0.2662 -0.5819 0.4564 + 197ASP O 3242 11.265 2.544 13.597 -0.0460 -0.4533 0.4067 + 198SER N 3243 11.371 2.502 13.398 -0.3417 0.1803 0.3413 + 198SER HN 3244 11.367 2.454 13.310 1.3896 -1.3769 1.1044 + 198SER CA 3245 11.492 2.567 13.436 -0.0165 0.0026 -0.3923 + 198SER HA 3246 11.513 2.522 13.532 1.8834 1.0441 -0.3220 + 198SER CB 3247 11.613 2.544 13.344 -0.3008 -0.2057 -0.7186 + 198SER HB1 3248 11.696 2.615 13.368 -2.1644 1.1401 1.7814 + 198SER HB2 3249 11.579 2.577 13.244 0.9842 2.4827 -0.2771 + 198SER OG 3250 11.641 2.405 13.348 0.3172 -0.0807 -0.7045 + 198SER HG1 3251 11.659 2.380 13.439 0.3103 -0.6970 -0.8690 + 198SER C 3252 11.475 2.714 13.457 -0.3577 -0.0757 -0.1179 + 198SER O 3253 11.525 2.762 13.559 -0.4617 -0.1078 -0.0565 + 199PHE N 3254 11.398 2.788 13.375 -0.3752 -0.2193 -0.2319 + 199PHE HN 3255 11.358 2.749 13.292 -0.6715 -0.8417 0.2152 + 199PHE CA 3256 11.372 2.923 13.412 -0.1058 -0.1809 -0.1771 + 199PHE HA 3257 11.472 2.964 13.422 -0.2736 -0.2664 1.8637 + 199PHE CB 3258 11.313 3.002 13.294 -0.0991 0.0862 -0.0082 + 199PHE HB1 3259 11.383 2.990 13.209 -0.7436 2.1528 -0.8251 + 199PHE HB2 3260 11.219 2.951 13.266 -0.6023 0.6379 0.6388 + 199PHE CG 3261 11.280 3.145 13.320 -0.0698 0.0277 0.3858 + 199PHE CD1 3262 11.161 3.203 13.283 0.1251 0.0923 -0.1595 + 199PHE HD1 3263 11.092 3.138 13.232 0.2507 0.1313 -0.3715 + 199PHE CE1 3264 11.139 3.337 13.302 0.0837 0.1295 -0.4863 + 199PHE HE1 3265 11.044 3.376 13.268 0.1558 2.3276 1.8243 + 199PHE CZ 3266 11.219 3.410 13.387 0.0299 -0.0563 -0.2880 + 199PHE HZ 3267 11.202 3.509 13.426 -0.7626 -1.0550 1.8820 + 199PHE CD2 3268 11.369 3.225 13.388 0.2281 0.0034 0.0147 + 199PHE HD2 3269 11.463 3.182 13.422 -1.2294 0.1209 4.2187 + 199PHE CE2 3270 11.338 3.353 13.425 0.0927 0.0585 -0.2848 + 199PHE HE2 3271 11.417 3.409 13.475 -0.6047 0.7535 0.0336 + 199PHE C 3272 11.306 2.951 13.543 0.4729 0.0180 0.0702 + 199PHE O 3273 11.349 3.035 13.621 0.0640 -0.2869 0.6241 + 200SER N 3274 11.199 2.873 13.568 0.3989 0.1519 0.1806 + 200SER HN 3275 11.169 2.810 13.497 1.1143 -1.8035 1.5693 + 200SER CA 3276 11.135 2.864 13.695 -0.0909 -0.6189 -0.1152 + 200SER HA 3277 11.097 2.963 13.713 -0.8529 -0.8303 -0.5691 + 200SER CB 3278 11.016 2.766 13.681 -0.5028 -0.1022 -0.1677 + 200SER HB1 3279 11.054 2.677 13.626 2.3715 1.1449 -0.2335 + 200SER HB2 3280 10.952 2.821 13.609 0.9895 -0.9906 -2.1680 + 200SER OG 3281 10.944 2.734 13.799 -0.3187 0.3090 0.0573 + 200SER HG1 3282 10.906 2.810 13.844 -2.0320 -0.3295 -0.3168 + 200SER C 3283 11.227 2.841 13.810 0.7538 0.7729 -0.5153 + 200SER O 3284 11.213 2.895 13.920 0.0387 -0.2561 -0.0875 + 201GLU N 3285 11.322 2.748 13.792 -0.0837 -0.1855 0.0042 + 201GLU HN 3286 11.319 2.693 13.708 -0.5550 -0.9945 0.5335 + 201GLU CA 3287 11.429 2.730 13.885 -0.0696 0.0947 0.0495 + 201GLU HA 3288 11.374 2.710 13.976 0.3600 0.5080 0.4030 + 201GLU CB 3289 11.515 2.611 13.840 -0.3726 -0.0514 -0.1363 + 201GLU HB1 3290 11.544 2.627 13.734 0.0127 -1.8357 -0.2933 + 201GLU HB2 3291 11.608 2.604 13.901 -0.1549 0.1129 -0.4418 + 201GLU CG 3292 11.434 2.481 13.840 -0.0212 -0.2672 0.2589 + 201GLU HG1 3293 11.327 2.503 13.819 0.7265 2.1233 -1.1405 + 201GLU HG2 3294 11.468 2.416 13.757 -0.0514 2.2266 -1.7086 + 201GLU CD 3295 11.429 2.394 13.965 0.5520 -0.0385 0.4470 + 201GLU OE1 3296 11.352 2.295 13.952 -0.1259 0.4809 0.4813 + 201GLU OE2 3297 11.498 2.424 14.066 0.6556 0.5923 0.1887 + 201GLU C 3298 11.526 2.841 13.902 -0.1624 0.1257 0.3383 + 201GLU O 3299 11.567 2.859 14.017 -0.3288 -0.0433 0.4209 + 202LEU N 3300 11.576 2.907 13.796 0.3438 -0.2103 0.3651 + 202LEU HN 3301 11.563 2.873 13.703 2.4960 1.1937 -0.4503 + 202LEU CA 3302 11.650 3.029 13.803 -0.0537 0.0724 -0.3933 + 202LEU HA 3303 11.742 3.009 13.857 -0.7355 -0.7537 0.4662 + 202LEU CB 3304 11.684 3.086 13.664 -0.6993 0.5120 -0.3625 + 202LEU HB1 3305 11.724 3.189 13.669 0.5617 -0.0271 0.5217 + 202LEU HB2 3306 11.586 3.096 13.612 -0.7598 0.5453 -0.2372 + 202LEU CG 3307 11.781 2.996 13.586 -0.2375 0.3865 0.3572 + 202LEU HG 3308 11.726 2.899 13.582 -0.7205 0.7441 -1.6117 + 202LEU CD1 3309 11.801 3.043 13.441 0.6630 -0.4913 0.1897 + 202LEU HD11 3310 11.865 2.975 13.382 0.5325 -0.7362 0.3308 + 202LEU HD12 3311 11.847 3.144 13.451 3.1337 -1.7496 1.5392 + 202LEU HD13 3312 11.710 3.051 13.378 0.2397 -0.0681 0.8362 + 202LEU CD2 3313 11.914 2.979 13.661 -0.4209 0.5166 0.7066 + 202LEU HD21 3314 11.961 3.075 13.692 -1.3305 2.1013 -2.6914 + 202LEU HD22 3315 11.896 2.931 13.759 0.4255 0.4839 0.8432 + 202LEU HD23 3316 11.986 2.927 13.594 -1.4019 1.0861 -0.7825 + 202LEU C 3317 11.585 3.132 13.889 0.2645 0.1493 -0.2378 + 202LEU O 3318 11.639 3.187 13.984 -0.3789 0.1235 0.1293 + 203MET N 3319 11.453 3.143 13.864 0.2213 0.2357 -0.0176 + 203MET HN 3320 11.415 3.102 13.782 0.4597 -0.0182 0.0069 + 203MET CA 3321 11.364 3.243 13.914 -0.1676 -0.2136 0.1893 + 203MET HA 3322 11.410 3.341 13.907 0.3937 -0.2934 2.6958 + 203MET CB 3323 11.239 3.236 13.824 -0.0747 -0.5550 0.0767 + 203MET HB1 3324 11.265 3.276 13.724 1.8421 -2.4083 -0.1651 + 203MET HB2 3325 11.216 3.128 13.819 -0.4928 -0.4633 0.0529 + 203MET CG 3326 11.111 3.299 13.879 0.1024 -0.3756 0.2986 + 203MET HG1 3327 11.064 3.238 13.959 1.3981 -0.8068 0.7393 + 203MET HG2 3328 11.038 3.300 13.795 -1.0784 1.0188 1.3497 + 203MET SD 3329 11.141 3.471 13.929 0.2233 -0.3554 0.1569 + 203MET CE 3330 11.205 3.524 13.768 -0.0481 0.2649 0.2526 + 203MET HE1 3331 11.311 3.495 13.754 0.1115 1.7694 -1.7171 + 203MET HE2 3332 11.140 3.490 13.685 -1.3239 0.7447 1.0551 + 203MET HE3 3333 11.213 3.634 13.752 -0.2582 0.3825 0.9476 + 203MET C 3334 11.335 3.217 14.058 -0.0927 -0.3060 0.1823 + 203MET O 3335 11.327 3.309 14.139 -0.1292 -0.4165 0.3114 + 204LYS N 3336 11.339 3.089 14.099 0.9008 -0.3845 -0.1455 + 204LYS HN 3337 11.322 3.014 14.036 3.6169 0.4285 -1.8460 + 204LYS CA 3338 11.323 3.059 14.238 -0.0810 0.1190 -0.1383 + 204LYS HA 3339 11.241 3.118 14.276 -1.6155 -2.9007 1.2098 + 204LYS CB 3340 11.277 2.913 14.253 0.4246 -0.0791 -0.5183 + 204LYS HB1 3341 11.291 2.874 14.356 -0.5961 0.4756 -0.1623 + 204LYS HB2 3342 11.324 2.841 14.184 -0.0362 -1.4535 0.5827 + 204LYS CG 3343 11.124 2.908 14.238 0.2657 -0.2548 1.0848 + 204LYS HG1 3344 11.083 2.945 14.141 -2.2790 -2.1995 1.4240 + 204LYS HG2 3345 11.074 2.972 14.314 0.7041 1.3330 0.0512 + 204LYS CD 3346 11.080 2.763 14.257 -0.0597 -0.2213 0.6009 + 204LYS HD1 3347 10.974 2.765 14.293 -1.0520 1.4980 -2.4610 + 204LYS HD2 3348 11.128 2.712 14.343 -0.2698 -0.6610 0.4584 + 204LYS CE 3349 11.099 2.668 14.139 -0.0632 -0.3002 0.6693 + 204LYS HE1 3350 11.206 2.655 14.113 0.2026 -0.8437 2.0109 + 204LYS HE2 3351 11.049 2.714 14.052 0.5108 -1.1897 -0.1326 + 204LYS NZ 3352 11.049 2.530 14.163 0.0460 -0.3438 0.6162 + 204LYS HZ1 3353 11.109 2.489 14.237 0.2009 -0.3271 0.5083 + 204LYS HZ2 3354 11.055 2.484 14.070 0.6249 -1.5758 1.2790 + 204LYS HZ3 3355 10.958 2.528 14.213 0.1007 0.0012 0.7434 + 204LYS C 3356 11.438 3.088 14.330 -0.0633 0.2113 -0.1720 + 204LYS O 3357 11.419 3.112 14.449 0.3790 -0.0244 -0.0590 + 205LYS N 3358 11.558 3.114 14.277 -0.1879 0.3859 -0.3723 + 205LYS HN 3359 11.581 3.106 14.180 0.5575 1.3682 -0.2849 + 205LYS CA 3360 11.659 3.173 14.359 -0.1010 0.4030 -0.4956 + 205LYS HA 3361 11.649 3.134 14.459 0.4950 0.3438 -0.4580 + 205LYS CB 3362 11.797 3.149 14.295 0.0775 -0.2466 0.1109 + 205LYS HB1 3363 11.818 3.041 14.313 -1.0822 -0.5391 -0.2328 + 205LYS HB2 3364 11.796 3.172 14.186 -1.7644 -1.0636 -0.0486 + 205LYS CG 3365 11.900 3.244 14.357 0.1829 -0.2800 -0.0170 + 205LYS HG1 3366 11.888 3.344 14.310 -0.1579 0.1541 1.0033 + 205LYS HG2 3367 11.890 3.256 14.467 -0.3411 -0.7316 -0.0114 + 205LYS CD 3368 12.043 3.206 14.319 0.1091 -0.6646 0.1079 + 205LYS HD1 3369 12.120 3.282 14.343 0.2615 -0.8694 0.2698 + 205LYS HD2 3370 12.050 3.199 14.209 1.6242 1.0750 0.0961 + 205LYS CE 3371 12.095 3.077 14.384 0.5610 -0.4574 0.1628 + 205LYS HE1 3372 12.021 2.994 14.371 0.0128 -0.0101 0.4373 + 205LYS HE2 3373 12.187 3.036 14.337 -0.5096 -0.6409 -1.7929 + 205LYS NZ 3374 12.133 3.099 14.525 -0.1824 -0.6916 0.4000 + 205LYS HZ1 3375 12.056 3.096 14.595 -1.1015 3.6066 -0.4057 + 205LYS HZ2 3376 12.187 3.186 14.539 -1.6770 0.3413 -0.2164 + 205LYS HZ3 3377 12.205 3.038 14.568 0.7440 1.0271 1.2705 + 205LYS C 3378 11.632 3.319 14.373 0.0217 0.4365 -0.6141 + 205LYS O 3379 11.664 3.374 14.478 0.1163 -0.5157 -0.1345 + 206THR N 3380 11.563 3.383 14.277 -0.6845 -0.0536 -0.4239 + 206THR HN 3381 11.534 3.341 14.192 0.1804 0.1423 -0.8266 + 206THR CA 3382 11.550 3.525 14.287 -0.4774 -0.0575 -0.1001 + 206THR HA 3383 11.625 3.571 14.350 -1.3945 0.4331 0.6366 + 206THR CB 3384 11.549 3.582 14.148 0.2548 0.4733 0.1109 + 206THR HB 3385 11.544 3.693 14.137 2.2407 0.6041 0.6066 + 206THR OG1 3386 11.454 3.526 14.059 0.2141 0.9402 -0.1419 + 206THR HG1 3387 11.365 3.533 14.094 0.3311 -0.9505 0.5467 + 206THR CG2 3388 11.688 3.539 14.101 0.1211 -0.0818 0.2036 + 206THR HG21 3389 11.773 3.556 14.170 0.3828 -0.6972 0.0311 + 206THR HG22 3390 11.720 3.598 14.012 -2.7958 -0.8380 -1.3380 + 206THR HG23 3391 11.689 3.432 14.071 0.6357 -0.1647 0.5167 + 206THR C 3392 11.421 3.564 14.349 -0.3812 0.1308 -0.0044 + 206THR O 3393 11.403 3.676 14.397 -0.2864 0.5098 -0.8743 + 207GLU N 3394 11.332 3.465 14.368 -0.7304 0.4493 0.0046 + 207GLU HN 3395 11.337 3.379 14.317 0.5593 0.2716 0.4296 + 207GLU CA 3396 11.238 3.454 14.475 -0.2652 0.2060 0.4006 + 207GLU HA 3397 11.167 3.536 14.476 -1.0673 -0.4943 0.8772 + 207GLU CB 3398 11.149 3.333 14.444 -0.2589 0.2670 0.1396 + 207GLU HB1 3399 11.094 3.349 14.349 -1.2340 0.6523 0.7672 + 207GLU HB2 3400 11.215 3.244 14.432 0.7315 0.9957 0.1791 + 207GLU CG 3401 11.047 3.296 14.552 0.0016 0.3019 0.4067 + 207GLU HG1 3402 11.024 3.377 14.624 -1.5142 0.2380 -0.0013 + 207GLU HG2 3403 10.952 3.283 14.496 0.7630 0.2937 -0.8865 + 207GLU CD 3404 11.081 3.165 14.622 -0.5251 -0.1442 -0.1792 + 207GLU OE1 3405 11.105 3.159 14.745 -0.3386 0.7410 -0.1639 + 207GLU OE2 3406 11.077 3.061 14.550 0.2909 -0.1937 -0.1498 + 207GLU C 3407 11.291 3.458 14.614 -0.0036 0.2499 0.2943 + 207GLU O 3408 11.239 3.525 14.703 -0.1559 0.8229 -0.2189 + 208LYS N 3409 11.407 3.393 14.634 0.0121 0.1132 -0.2400 + 208LYS HN 3410 11.456 3.338 14.566 -0.2978 -0.9962 0.4472 + 208LYS CA 3411 11.479 3.409 14.757 -0.4692 -0.2087 0.0784 + 208LYS HA 3412 11.411 3.394 14.839 -0.2897 0.1614 0.2844 + 208LYS CB 3413 11.585 3.298 14.769 -0.2393 -0.0381 -0.2695 + 208LYS HB1 3414 11.662 3.287 14.689 0.9978 0.4594 0.8489 + 208LYS HB2 3415 11.643 3.315 14.863 -0.5772 -0.6144 0.0395 + 208LYS CG 3416 11.523 3.160 14.790 -0.0203 -0.0933 0.0441 + 208LYS HG1 3417 11.414 3.154 14.774 -0.0128 0.1281 -0.0774 + 208LYS HG2 3418 11.572 3.092 14.717 1.1470 1.5892 -0.7600 + 208LYS CD 3419 11.538 3.109 14.933 0.0176 -0.3597 -0.0576 + 208LYS HD1 3420 11.643 3.090 14.963 0.7900 1.0550 -1.8733 + 208LYS HD2 3421 11.490 3.010 14.947 1.1087 -0.7933 0.5992 + 208LYS CE 3422 11.474 3.197 15.040 0.2546 -0.4376 0.1481 + 208LYS HE1 3423 11.513 3.301 15.034 0.5696 -0.6021 -0.6691 + 208LYS HE2 3424 11.364 3.198 15.028 0.4220 -2.5486 -1.5231 + 208LYS NZ 3425 11.508 3.141 15.173 -0.0295 -0.7383 0.0970 + 208LYS HZ1 3426 11.602 3.172 15.204 -0.1952 0.5492 -0.6725 + 208LYS HZ2 3427 11.502 3.037 15.168 0.9607 -0.7863 -0.0842 + 208LYS HZ3 3428 11.442 3.183 15.242 0.6844 -1.1424 1.0271 + 208LYS C 3429 11.548 3.540 14.778 -1.1967 0.2005 -0.0518 + 208LYS O 3430 11.523 3.595 14.885 0.0048 0.2918 0.1836 + 209ARG N 3431 11.622 3.590 14.678 -0.5433 0.4476 0.5624 + 209ARG HN 3432 11.641 3.540 14.594 -0.9531 2.8435 -0.9820 + 209ARG CA 3433 11.711 3.700 14.701 0.2915 0.0037 -0.5399 + 209ARG HA 3434 11.731 3.710 14.807 -2.1072 0.0826 -0.1142 + 209ARG CB 3435 11.843 3.657 14.634 0.2320 -0.4491 -0.3686 + 209ARG HB1 3436 11.906 3.747 14.619 0.1073 -0.3161 -0.0981 + 209ARG HB2 3437 11.835 3.605 14.536 -1.1450 0.1449 -0.5655 + 209ARG CG 3438 11.929 3.564 14.721 -0.1698 -0.0837 0.4129 + 209ARG HG1 3439 11.929 3.603 14.825 -0.9875 0.9340 0.0405 + 209ARG HG2 3440 11.882 3.464 14.721 0.5438 -0.4152 -2.1306 + 209ARG CD 3441 12.073 3.537 14.677 -0.1293 0.6408 0.0589 + 209ARG HD1 3442 12.086 3.430 14.649 0.7052 0.7881 -0.0968 + 209ARG HD2 3443 12.097 3.596 14.586 1.8028 -2.0901 -1.2229 + 209ARG NE 3444 12.170 3.571 14.785 0.0024 0.0212 0.1394 + 209ARG HE 3445 12.157 3.536 14.878 2.6531 2.4300 1.4277 + 209ARG CZ 3446 12.296 3.618 14.765 -0.0177 0.1691 0.3481 + 209ARG NH1 3447 12.342 3.657 14.642 0.5977 -0.2254 0.4487 + 209ARG HH11 3448 12.274 3.649 14.570 -0.7729 0.2150 1.6807 + 209ARG HH12 3449 12.420 3.716 14.622 -0.0097 -0.4874 -2.7197 + 209ARG NH2 3450 12.375 3.638 14.874 -0.1220 0.1014 0.4391 + 209ARG HH21 3451 12.468 3.674 14.864 -0.7765 1.5750 -0.3083 + 209ARG HH22 3452 12.329 3.650 14.962 -2.4241 1.8615 -0.9768 + 209ARG C 3453 11.661 3.829 14.647 -0.2227 0.2130 0.4261 + 209ARG O 3454 11.733 3.929 14.656 0.0669 0.0420 0.0122 + 210LYS N 3455 11.536 3.832 14.598 0.0230 0.0012 -0.2150 + 210LYS HN 3456 11.478 3.751 14.592 -2.5923 1.6498 2.4368 + 210LYS CA 3457 11.469 3.954 14.564 -0.1723 -0.2281 -0.6450 + 210LYS HA 3458 11.513 4.039 14.614 -1.3261 -0.3253 0.5313 + 210LYS CB 3459 11.463 3.969 14.411 -0.1615 0.1145 -0.6178 + 210LYS HB1 3460 11.372 3.937 14.356 -0.0596 1.6410 -1.6835 + 210LYS HB2 3461 11.540 3.905 14.362 0.0669 0.6088 -0.8987 + 210LYS CG 3462 11.485 4.114 14.370 -0.1943 0.4161 0.4367 + 210LYS HG1 3463 11.461 4.105 14.262 0.1751 -0.7360 0.4536 + 210LYS HG2 3464 11.409 4.185 14.410 0.2573 1.0677 0.1318 + 210LYS CD 3465 11.623 4.180 14.379 -0.1059 0.3179 -0.2521 + 210LYS HD1 3466 11.619 4.278 14.431 1.2047 -0.2448 0.9006 + 210LYS HD2 3467 11.682 4.119 14.451 -0.6551 -0.8525 -0.7694 + 210LYS CE 3468 11.700 4.213 14.251 0.1593 0.3401 -0.0777 + 210LYS HE1 3469 11.794 4.267 14.275 0.8207 -0.6242 -0.4832 + 210LYS HE2 3470 11.722 4.122 14.191 0.5323 0.5436 -0.2655 + 210LYS NZ 3471 11.614 4.303 14.171 -0.2915 -0.2947 -0.3037 + 210LYS HZ1 3472 11.564 4.236 14.109 -1.5465 1.1540 -0.8537 + 210LYS HZ2 3473 11.673 4.370 14.118 -0.2514 1.4201 1.8772 + 210LYS HZ3 3474 11.549 4.355 14.234 -0.5283 -1.3705 0.3453 + 210LYS C 3475 11.337 3.934 14.630 0.1555 0.3307 0.1672 + 210LYS O 3476 11.301 3.826 14.676 0.3863 -0.1133 -0.6867 + 211GLU N 3477 11.253 4.038 14.647 0.5237 0.5523 0.6220 + 211GLU HN 3478 11.268 4.129 14.609 -0.5369 0.3521 -0.2459 + 211GLU CA 3479 11.137 4.023 14.729 0.2026 0.4984 0.1687 + 211GLU HA 3480 11.145 3.944 14.802 -0.9090 -1.9172 -2.2940 + 211GLU CB 3481 11.117 4.152 14.810 -0.2427 0.3778 0.2364 + 211GLU HB1 3482 11.010 4.164 14.836 0.0695 3.8308 -0.0380 + 211GLU HB2 3483 11.143 4.245 14.755 1.2178 -0.8018 -1.0826 + 211GLU CG 3484 11.199 4.158 14.939 -0.2676 0.5083 0.2463 + 211GLU HG1 3485 11.159 4.227 15.017 0.4334 1.0100 0.1667 + 211GLU HG2 3486 11.201 4.059 14.990 3.1007 -0.9852 -2.8053 + 211GLU CD 3487 11.343 4.197 14.912 -0.3576 0.8830 0.3333 + 211GLU OE1 3488 11.434 4.151 14.986 0.0276 0.1863 -0.5574 + 211GLU OE2 3489 11.366 4.274 14.814 0.6175 0.3976 0.1757 + 211GLU C 3490 11.016 3.984 14.651 0.3216 0.3497 0.0423 + 211GLU O 3491 10.910 4.047 14.657 -0.2008 -0.5374 0.0093 + 212ILE N 3492 11.026 3.873 14.575 0.3913 -0.0648 0.6718 + 212ILE HN 3493 11.107 3.816 14.580 -0.0473 -0.7683 -0.3427 + 212ILE CA 3494 10.923 3.826 14.488 0.7306 -0.4952 0.4969 + 212ILE HA 3495 10.840 3.895 14.495 1.7861 1.0129 -1.5742 + 212ILE CB 3496 10.976 3.838 14.348 -0.0683 -0.4536 0.2019 + 212ILE HB 3497 11.009 3.944 14.340 1.2848 -0.8971 -0.1697 + 212ILE CG2 3498 11.094 3.742 14.326 -0.0973 -0.2856 -0.6474 + 212ILE HG21 3499 11.141 3.763 14.227 1.2019 -0.6615 -0.1132 + 212ILE HG22 3500 11.176 3.762 14.398 -1.0005 -1.8147 0.7886 + 212ILE HG23 3501 11.052 3.640 14.322 -1.6749 0.3822 -1.0419 + 212ILE CG1 3502 10.872 3.806 14.239 0.0219 -0.3650 0.0844 + 212ILE HG11 3503 10.928 3.828 14.146 1.3986 -0.0654 0.9701 + 212ILE HG12 3504 10.839 3.700 14.239 -1.1504 0.0138 -0.9836 + 212ILE CD 3505 10.751 3.899 14.238 0.2600 -0.0433 0.6602 + 212ILE HD1 3506 10.689 3.884 14.329 -0.2117 0.9169 0.4887 + 212ILE HD2 3507 10.790 4.003 14.240 -0.0767 0.0846 0.4880 + 212ILE HD3 3508 10.688 3.887 14.148 0.3662 -1.8676 0.8238 + 212ILE C 3509 10.888 3.688 14.532 0.8083 -0.8389 -0.5087 + 212ILE O 3510 10.960 3.615 14.600 0.4468 -0.3499 0.4074 + 213HIS N 3511 10.763 3.647 14.503 0.3497 0.2232 -0.0054 + 213HIS HN 3512 10.701 3.706 14.451 0.2072 -0.0412 -0.1335 + 213HIS CA 3513 10.730 3.509 14.517 0.2493 0.2747 0.2786 + 213HIS HA 3514 10.817 3.453 14.548 0.0190 0.9444 2.1570 + 213HIS CB 3515 10.623 3.484 14.625 -0.1096 0.1203 -0.1029 + 213HIS HB1 3516 10.623 3.374 14.639 0.3569 -0.1314 -2.0477 + 213HIS HB2 3517 10.659 3.534 14.717 -0.8552 -1.1716 0.8841 + 213HIS ND1 3518 10.390 3.413 14.560 -0.2022 0.1582 0.8067 + 213HIS CG 3519 10.479 3.513 14.594 -0.0271 0.3596 -0.2567 + 213HIS CE1 3520 10.271 3.469 14.558 -0.1959 0.1659 0.8567 + 213HIS HE1 3521 10.182 3.417 14.523 -0.7779 0.8161 1.3416 + 213HIS NE2 3522 10.280 3.601 14.589 -0.3299 0.3271 0.1922 + 213HIS HE2 3523 10.210 3.669 14.565 1.0472 0.9817 -1.9848 + 213HIS CD2 3524 10.411 3.627 14.623 -0.3661 -0.0633 0.6231 + 213HIS HD2 3525 10.450 3.718 14.666 0.0281 -0.2980 0.7521 + 213HIS C 3526 10.681 3.457 14.386 -0.3842 -0.0302 0.6351 + 213HIS O 3527 10.598 3.514 14.315 -0.1005 0.3477 0.6153 + 214LEU N 3528 10.745 3.348 14.341 -0.2339 0.1486 0.4182 + 214LEU HN 3529 10.804 3.292 14.398 1.8410 1.0429 -0.8226 + 214LEU CA 3530 10.705 3.286 14.218 -0.1871 0.4631 0.2428 + 214LEU HA 3531 10.597 3.280 14.212 -0.1484 -0.5331 0.4472 + 214LEU CB 3532 10.764 3.365 14.101 0.0311 -0.0116 0.0331 + 214LEU HB1 3533 10.875 3.357 14.097 -0.1599 -3.0782 1.0136 + 214LEU HB2 3534 10.757 3.472 14.131 2.0383 0.1830 -0.1911 + 214LEU CG 3535 10.689 3.359 13.966 -0.3601 0.4243 0.2286 + 214LEU HG 3536 10.707 3.261 13.918 -2.9233 0.5059 -0.8793 + 214LEU CD1 3537 10.751 3.465 13.873 0.4326 -0.2994 -0.0553 + 214LEU HD11 3538 10.840 3.422 13.821 -0.5839 -0.7473 -1.4385 + 214LEU HD12 3539 10.673 3.495 13.800 1.6115 -0.4899 -1.3928 + 214LEU HD13 3540 10.772 3.557 13.931 0.7947 -0.6168 0.3104 + 214LEU CD2 3541 10.537 3.378 13.978 -0.4699 -0.6801 0.5898 + 214LEU HD21 3542 10.498 3.276 13.995 0.2405 -1.0867 -0.2072 + 214LEU HD22 3543 10.485 3.413 13.887 -1.2295 -1.3215 0.7741 + 214LEU HD23 3544 10.513 3.444 14.064 -1.1267 0.4727 -0.4787 + 214LEU C 3545 10.747 3.143 14.221 -0.1952 0.4555 -0.0308 + 214LEU O 3546 10.816 3.092 14.309 -0.7783 -0.7813 -0.2773 + 215ARG N 3547 10.693 3.062 14.128 0.2782 0.1815 -0.0623 + 215ARG HN 3548 10.666 3.099 14.040 0.7475 1.2295 0.2368 + 215ARG CA 3549 10.657 2.927 14.159 -0.4476 0.2275 -0.6875 + 215ARG HA 3550 10.704 2.897 14.252 -0.1406 -2.4421 -1.7009 + 215ARG CB 3551 10.506 2.925 14.190 -0.2171 -0.3831 0.4540 + 215ARG HB1 3552 10.452 2.966 14.102 0.9247 0.5278 0.1813 + 215ARG HB2 3553 10.468 2.825 14.220 0.4937 -1.1587 -1.2088 + 215ARG CG 3554 10.457 3.015 14.303 -0.3096 0.0461 0.0670 + 215ARG HG1 3555 10.472 3.124 14.287 0.7292 -0.1698 -0.4234 + 215ARG HG2 3556 10.347 3.007 14.310 -0.2819 -0.0497 0.4205 + 215ARG CD 3557 10.499 2.965 14.442 -0.0663 -0.3322 -0.1383 + 215ARG HD1 3558 10.435 2.883 14.481 -0.6330 0.3587 0.3948 + 215ARG HD2 3559 10.607 2.939 14.439 0.7656 2.9893 0.1031 + 215ARG NE 3560 10.486 3.086 14.528 0.3766 -0.0745 -0.4340 + 215ARG HE 3561 10.428 3.164 14.505 -1.2692 -1.1386 0.1061 + 215ARG CZ 3562 10.539 3.090 14.654 0.2549 0.5957 -0.3999 + 215ARG NH1 3563 10.493 3.191 14.734 -0.3020 -0.3451 0.4610 + 215ARG HH11 3564 10.415 3.245 14.704 0.4211 0.2389 -0.3718 + 215ARG HH12 3565 10.540 3.205 14.821 -2.9758 -2.0658 2.2199 + 215ARG NH2 3566 10.634 3.006 14.704 -0.8072 -0.4416 -0.1244 + 215ARG HH21 3567 10.643 3.007 14.804 -0.4215 1.1481 -0.1722 + 215ARG HH22 3568 10.638 2.913 14.668 -2.2484 -0.8296 0.7057 + 215ARG C 3569 10.687 2.828 14.051 -0.1678 -0.7695 0.2881 + 215ARG O 3570 10.791 2.835 13.986 -0.4590 -0.1747 -0.1018 + 216ASN N 3571 10.601 2.726 14.034 -0.3882 -0.6643 0.8044 + 216ASN HN 3572 10.515 2.713 14.083 -0.8539 -0.3168 0.0850 + 216ASN CA 3573 10.610 2.620 13.939 0.1196 -0.0029 0.1128 + 216ASN HA 3574 10.706 2.570 13.947 -0.0110 -0.3849 -0.7421 + 216ASN CB 3575 10.497 2.519 13.966 0.2668 -0.1524 0.1752 + 216ASN HB1 3576 10.398 2.568 13.959 0.0192 -0.6728 0.1139 + 216ASN HB2 3577 10.499 2.437 13.891 -0.7289 0.2585 -0.2957 + 216ASN CG 3578 10.504 2.453 14.103 -0.6551 0.2255 0.4064 + 216ASN OD1 3579 10.557 2.499 14.205 0.3351 0.3703 -0.1635 + 216ASN ND2 3580 10.449 2.329 14.113 -0.3647 0.0581 -0.1158 + 216ASN HD21 3581 10.449 2.287 14.203 0.6070 -0.8651 -0.5356 + 216ASN HD22 3582 10.410 2.290 14.029 1.0646 -0.0919 -0.7109 + 216ASN C 3583 10.579 2.658 13.799 -0.6877 -0.4988 0.1549 + 216ASN O 3584 10.510 2.759 13.782 0.1467 -0.0022 -0.2973 + 217GLU N 3585 10.607 2.575 13.696 0.6588 0.0980 0.0399 + 217GLU HN 3586 10.660 2.496 13.723 -1.2114 -0.5797 1.7538 + 217GLU CA 3587 10.600 2.606 13.557 -0.3502 0.0411 0.0742 + 217GLU HA 3588 10.675 2.683 13.559 -0.1025 -0.1882 -0.2348 + 217GLU CB 3589 10.643 2.475 13.488 0.2029 0.3365 -0.1441 + 217GLU HB1 3590 10.659 2.511 13.384 0.6372 -0.0611 -0.2172 + 217GLU HB2 3591 10.742 2.443 13.528 0.0833 0.4473 0.2256 + 217GLU CG 3592 10.541 2.361 13.495 0.4557 0.1681 0.7478 + 217GLU HG1 3593 10.465 2.387 13.572 -0.5098 -1.2683 0.2772 + 217GLU HG2 3594 10.488 2.355 13.398 -0.1476 -0.1060 1.0969 + 217GLU CD 3595 10.604 2.228 13.532 -0.6756 -0.5059 0.2295 + 217GLU OE1 3596 10.602 2.176 13.646 0.6446 -0.7898 0.1337 + 217GLU OE2 3597 10.660 2.171 13.434 0.0578 -0.4243 0.5954 + 217GLU C 3598 10.474 2.671 13.510 -0.4439 -0.0670 0.1913 + 217GLU O 3599 10.478 2.768 13.435 -0.7844 0.0548 0.3350 + 218ALA N 3600 10.356 2.625 13.554 -0.7006 0.3937 -0.0070 + 218ALA HN 3601 10.350 2.544 13.611 -2.9827 -1.2277 -2.4832 + 218ALA CA 3602 10.221 2.649 13.512 -0.7364 0.1084 -0.0575 + 218ALA HA 3603 10.206 2.599 13.417 -2.6445 3.1420 -1.3770 + 218ALA CB 3604 10.124 2.579 13.608 0.6410 -0.2173 1.0740 + 218ALA HB1 3605 10.134 2.613 13.714 0.7480 -2.1674 1.7075 + 218ALA HB2 3606 10.017 2.575 13.582 1.2146 0.1102 -1.3094 + 218ALA HB3 3607 10.155 2.472 13.613 0.7372 -0.1733 1.4580 + 218ALA C 3608 10.181 2.792 13.496 -0.1548 0.2971 0.2066 + 218ALA O 3609 10.101 2.833 13.413 0.1271 0.4523 0.0146 + 219TYR N 3610 10.239 2.870 13.589 0.3029 0.4957 -0.2409 + 219TYR HN 3611 10.306 2.835 13.654 -0.3380 -1.5438 -0.6839 + 219TYR CA 3612 10.218 3.011 13.598 -0.0436 0.4338 -0.1178 + 219TYR HA 3613 10.112 3.033 13.606 0.2566 1.6268 0.5828 + 219TYR CB 3614 10.280 3.059 13.731 -0.1227 -0.5117 0.2689 + 219TYR HB1 3615 10.390 3.047 13.734 -0.0685 0.0189 0.5138 + 219TYR HB2 3616 10.249 2.978 13.801 -0.6566 -0.8303 -0.3430 + 219TYR CG 3617 10.226 3.184 13.791 0.1985 -0.3119 0.1239 + 219TYR CD1 3618 10.181 3.183 13.921 -0.7600 -0.6130 -0.2021 + 219TYR HD1 3619 10.180 3.089 13.975 2.3472 -0.2204 0.5088 + 219TYR CE1 3620 10.126 3.293 13.982 0.7175 0.0208 -0.0138 + 219TYR HE1 3621 10.095 3.289 14.086 -0.0253 -0.8130 -0.2546 + 219TYR CZ 3622 10.113 3.405 13.905 0.1160 0.2371 0.3980 + 219TYR OH 3623 10.062 3.525 13.961 -0.0955 0.3536 -0.0434 + 219TYR HH 3624 10.134 3.588 13.950 -0.4385 0.2819 -2.7411 + 219TYR CD2 3625 10.221 3.302 13.721 -0.7173 -0.3280 0.1662 + 219TYR HD2 3626 10.266 3.305 13.623 -0.8215 2.5693 0.2131 + 219TYR CE2 3627 10.157 3.411 13.775 -0.3527 -0.1440 0.2202 + 219TYR HE2 3628 10.142 3.504 13.722 0.1926 -0.0297 0.2631 + 219TYR C 3629 10.274 3.080 13.479 0.4402 0.3594 0.0794 + 219TYR O 3630 10.200 3.144 13.404 -0.1911 -0.3778 0.0832 + 220TYR N 3631 10.404 3.062 13.450 0.2344 -0.5137 -0.2995 + 220TYR HN 3632 10.460 3.002 13.506 -1.0725 -1.0310 0.4327 + 220TYR CA 3633 10.463 3.133 13.340 0.6061 -0.6449 -0.1896 + 220TYR HA 3634 10.402 3.212 13.300 0.5842 -0.4061 0.3315 + 220TYR CB 3635 10.599 3.187 13.389 0.1101 0.4194 0.0496 + 220TYR HB1 3636 10.681 3.176 13.315 -0.1124 -1.5617 0.0853 + 220TYR HB2 3637 10.632 3.135 13.481 0.4222 -0.1733 -0.3965 + 220TYR CG 3638 10.575 3.332 13.414 -0.1639 0.3684 0.0849 + 220TYR CD1 3639 10.572 3.380 13.543 0.2201 -0.1513 0.2902 + 220TYR HD1 3640 10.587 3.312 13.625 2.2247 1.6153 1.4222 + 220TYR CE1 3641 10.542 3.513 13.563 -0.1488 -0.1747 -0.1060 + 220TYR HE1 3642 10.526 3.554 13.662 -0.0717 1.1629 -0.6476 + 220TYR CZ 3643 10.518 3.595 13.455 -0.2095 0.1915 0.1769 + 220TYR OH 3644 10.445 3.715 13.466 0.1885 0.4482 0.0107 + 220TYR HH 3645 10.357 3.685 13.443 0.8348 -2.3810 1.1779 + 220TYR CD2 3646 10.566 3.415 13.305 0.6880 0.0476 -0.2201 + 220TYR HD2 3647 10.570 3.380 13.203 2.9427 1.0457 -0.4776 + 220TYR CE2 3648 10.536 3.547 13.328 0.2330 -0.1584 0.3725 + 220TYR HE2 3649 10.502 3.610 13.247 0.1688 0.4655 0.8873 + 220TYR C 3650 10.473 3.050 13.217 -0.1998 -0.5591 -0.3079 + 220TYR O 3651 10.520 3.093 13.112 -0.0874 -0.5765 -0.2701 + 221LYS N 3652 10.410 2.931 13.223 0.1561 -0.7330 -0.0166 + 221LYS HN 3653 10.384 2.892 13.311 -0.4948 1.8457 0.9255 + 221LYS CA 3654 10.380 2.846 13.112 0.0994 -0.4703 -0.2107 + 221LYS HA 3655 10.459 2.843 13.039 -1.3032 -1.7471 -1.6723 + 221LYS CB 3656 10.333 2.706 13.156 -0.1561 -0.2875 0.1026 + 221LYS HB1 3657 10.230 2.705 13.198 1.6270 0.0435 4.5632 + 221LYS HB2 3658 10.397 2.655 13.231 -1.6901 -0.1694 1.4934 + 221LYS CG 3659 10.343 2.614 13.035 -0.4666 -0.1820 -0.0045 + 221LYS HG1 3660 10.301 2.667 12.947 0.3808 -0.4843 -0.6048 + 221LYS HG2 3661 10.450 2.604 13.006 -0.1345 1.6173 0.6128 + 221LYS CD 3662 10.272 2.481 13.059 -0.1894 -0.3220 0.0770 + 221LYS HD1 3663 10.175 2.504 13.107 -0.8240 0.0576 -1.4166 + 221LYS HD2 3664 10.252 2.435 12.960 -1.2038 -0.2800 0.2544 + 221LYS CE 3665 10.345 2.387 13.156 0.4706 0.1955 0.0802 + 221LYS HE1 3666 10.450 2.368 13.124 0.5881 0.8098 0.1108 + 221LYS HE2 3667 10.342 2.417 13.263 1.0353 -1.2669 0.4983 + 221LYS NZ 3668 10.278 2.256 13.147 -0.1441 0.5336 -0.2983 + 221LYS HZ1 3669 10.334 2.190 13.205 -0.3866 0.7729 0.2056 + 221LYS HZ2 3670 10.184 2.263 13.192 0.2711 3.1682 0.1575 + 221LYS HZ3 3671 10.260 2.221 13.051 -0.3687 0.8968 -0.3907 + 221LYS C 3672 10.257 2.901 13.048 0.4968 0.7145 0.0485 + 221LYS O 3673 10.238 2.881 12.928 -0.0502 0.0262 0.2439 + 222LYS N 3674 10.170 2.972 13.122 0.2814 0.5867 -0.0852 + 222LYS HN 3675 10.191 2.989 13.218 1.5747 0.4532 -0.3322 + 222LYS CA 3676 10.047 3.024 13.070 -0.3438 -0.2753 0.5343 + 222LYS HA 3677 9.987 2.941 13.036 -0.8978 1.0203 -1.6435 + 222LYS CB 3678 9.963 3.103 13.171 -0.0490 -0.2004 0.7232 + 222LYS HB1 3679 9.966 3.051 13.269 -1.8483 0.9995 1.4168 + 222LYS HB2 3680 10.003 3.205 13.183 -0.5020 0.0563 0.1125 + 222LYS CG 3681 9.814 3.109 13.137 0.1231 0.1166 0.0419 + 222LYS HG1 3682 9.786 3.090 13.031 0.1452 0.4762 -0.0351 + 222LYS HG2 3683 9.771 3.210 13.157 2.5605 0.8726 1.5260 + 222LYS CD 3684 9.730 3.016 13.225 0.0021 0.0217 -0.1755 + 222LYS HD1 3685 9.746 3.049 13.330 1.0663 0.3754 -0.4480 + 222LYS HD2 3686 9.626 3.026 13.186 -0.4756 -1.8927 0.5920 + 222LYS CE 3687 9.783 2.873 13.218 0.2365 0.1334 -0.6921 + 222LYS HE1 3688 9.884 2.871 13.265 -0.6655 -0.3732 1.2525 + 222LYS HE2 3689 9.783 2.833 13.114 -0.0803 2.1533 -1.4664 + 222LYS NZ 3690 9.697 2.787 13.303 0.3286 0.1447 -0.5892 + 222LYS HZ1 3691 9.652 2.842 13.378 -0.1293 2.3928 -2.5020 + 222LYS HZ2 3692 9.632 2.733 13.241 -1.1314 -0.9670 1.8779 + 222LYS HZ3 3693 9.754 2.710 13.343 0.4748 0.7538 0.3629 + 222LYS C 3694 10.062 3.110 12.948 -0.3602 -0.0335 0.7076 + 222LYS O 3695 9.992 3.083 12.851 0.2155 0.7226 0.0761 + 223LEU N 3696 10.163 3.198 12.948 -0.0397 -0.4189 -0.0738 + 223LEU HN 3697 10.200 3.218 13.038 -2.2339 0.6888 0.5918 + 223LEU CA 3698 10.214 3.274 12.838 0.1373 -0.0891 0.2366 + 223LEU HA 3699 10.128 3.313 12.786 -0.2756 -1.5198 -0.1771 + 223LEU CB 3700 10.313 3.377 12.895 -0.1147 0.2575 0.0363 + 223LEU HB1 3701 10.408 3.399 12.842 1.0330 -0.0674 1.9727 + 223LEU HB2 3702 10.337 3.348 12.999 1.5167 0.4409 -0.2883 + 223LEU CG 3703 10.247 3.516 12.899 -0.1235 0.2514 -0.0342 + 223LEU HG 3704 10.147 3.501 12.945 -0.2787 -0.9668 -0.7614 + 223LEU CD1 3705 10.329 3.607 12.991 -0.1492 -0.2273 0.4534 + 223LEU HD11 3706 10.427 3.636 12.947 0.0047 -1.1821 0.1622 + 223LEU HD12 3707 10.344 3.570 13.095 -0.9096 -0.0190 0.6432 + 223LEU HD13 3708 10.274 3.704 12.996 -0.7982 -0.5806 -0.0149 + 223LEU CD2 3709 10.234 3.572 12.756 0.7790 0.1980 -0.1396 + 223LEU HD21 3710 10.194 3.676 12.757 0.1144 -0.0588 0.0970 + 223LEU HD22 3711 10.166 3.513 12.691 2.2840 -0.2986 -1.2694 + 223LEU HD23 3712 10.330 3.575 12.701 0.9931 -0.8394 0.1700 + 223LEU C 3713 10.286 3.193 12.735 0.4812 0.4334 0.0560 + 223LEU O 3714 10.289 3.226 12.617 -0.0116 -0.2762 -0.1574 + 224LEU N 3715 10.353 3.084 12.777 0.2619 0.4222 0.3690 + 224LEU HN 3716 10.354 3.052 12.871 1.1806 -0.3127 0.1167 + 224LEU CA 3717 10.464 3.029 12.704 -0.1287 0.1620 -0.0420 + 224LEU HA 3718 10.500 3.102 12.633 0.0864 0.9111 0.8439 + 224LEU CB 3719 10.573 2.984 12.803 0.0406 -0.0830 -0.3313 + 224LEU HB1 3720 10.559 3.056 12.886 -1.1932 -0.5296 -0.1595 + 224LEU HB2 3721 10.547 2.883 12.842 0.0808 -0.1116 -0.3814 + 224LEU CG 3722 10.720 2.982 12.756 -0.0146 0.2049 -0.4987 + 224LEU HG 3723 10.724 2.893 12.689 -0.3076 0.1369 -0.4242 + 224LEU CD1 3724 10.811 2.971 12.880 -0.6720 -0.5676 -0.0678 + 224LEU HD11 3725 10.917 2.994 12.857 0.0975 -3.6734 0.5030 + 224LEU HD12 3726 10.780 3.026 12.972 0.1613 -0.8184 0.3605 + 224LEU HD13 3727 10.803 2.866 12.915 -2.5492 -0.8728 -1.3631 + 224LEU CD2 3728 10.756 3.102 12.667 -0.3210 0.6025 -0.0886 + 224LEU HD21 3729 10.689 3.094 12.578 -1.7103 0.9522 0.9174 + 224LEU HD22 3730 10.858 3.092 12.626 -1.0189 -0.9420 -1.4995 + 224LEU HD23 3731 10.739 3.197 12.722 0.5912 -0.2881 1.7215 + 224LEU C 3732 10.434 2.911 12.619 -0.1253 0.1526 -0.0245 + 224LEU O 3733 10.514 2.873 12.534 -0.3142 -0.2299 -0.0439 + 225ASP N 3734 10.313 2.851 12.624 -0.0700 0.0585 0.2601 + 225ASP HN 3735 10.248 2.877 12.695 -0.7427 -1.1768 0.0905 + 225ASP CA 3736 10.279 2.757 12.522 -0.2902 0.0995 0.2949 + 225ASP HA 3737 10.367 2.733 12.463 -1.4229 -2.1223 -0.4930 + 225ASP CB 3738 10.240 2.628 12.596 -0.0508 -0.4056 -0.4528 + 225ASP HB1 3739 10.310 2.608 12.681 -0.4692 1.8621 0.4344 + 225ASP HB2 3740 10.247 2.535 12.535 -0.8980 -0.9752 0.3155 + 225ASP CG 3741 10.111 2.641 12.675 0.6823 -0.2456 0.7232 + 225ASP OD1 3742 10.054 2.753 12.684 0.3610 -0.3409 -0.1620 + 225ASP OD2 3743 10.075 2.537 12.737 -0.2477 -0.1351 0.3742 + 225ASP C 3744 10.186 2.808 12.418 -0.1725 0.0940 0.1832 + 225ASP O 3745 10.193 2.754 12.307 -0.2357 -0.2064 0.3287 + 226ASN N 3746 10.115 2.920 12.441 -0.4872 -0.0332 -0.1645 + 226ASN HN 3747 10.108 2.946 12.537 1.9759 0.7082 -0.1585 + 226ASN CA 3748 10.037 2.981 12.338 -0.8138 0.1647 0.2109 + 226ASN HA 3749 9.988 2.901 12.285 -0.5307 0.6148 -0.7294 + 226ASN CB 3750 9.937 3.069 12.416 -0.0431 0.6823 0.6053 + 226ASN HB1 3751 9.900 3.017 12.506 1.3440 -0.0424 0.7646 + 226ASN HB2 3752 9.972 3.170 12.445 2.1801 0.2451 -0.5045 + 226ASN CG 3753 9.822 3.088 12.318 -0.0874 -0.0625 0.5065 + 226ASN OD1 3754 9.787 3.001 12.238 -0.3812 0.5805 -0.0547 + 226ASN ND2 3755 9.747 3.201 12.331 -0.2934 -0.1476 0.0817 + 226ASN HD21 3756 9.672 3.221 12.267 2.0241 3.2817 -1.6057 + 226ASN HD22 3757 9.771 3.276 12.392 -0.6490 -0.4338 0.5715 + 226ASN C 3758 10.112 3.067 12.242 -0.4244 -0.0409 0.3164 + 226ASN O 3759 10.082 3.067 12.123 0.1461 -0.2286 0.1732 + 227PHE N 3760 10.215 3.146 12.278 -0.4074 0.2052 -0.2828 + 227PHE HN 3761 10.226 3.162 12.376 0.9154 -2.1810 -0.0370 + 227PHE CA 3762 10.273 3.244 12.192 -0.5090 0.1778 -0.3822 + 227PHE HA 3763 10.207 3.281 12.116 0.3571 -1.6406 -2.0299 + 227PHE CB 3764 10.305 3.373 12.270 -0.1738 -0.3479 0.3589 + 227PHE HB1 3765 10.333 3.349 12.375 -2.3225 3.5633 1.8389 + 227PHE HB2 3766 10.390 3.433 12.232 -0.9901 -1.6515 -3.5607 + 227PHE CG 3767 10.202 3.480 12.280 0.1050 -0.0757 0.3082 + 227PHE CD1 3768 10.190 3.566 12.173 0.3723 0.0748 0.4011 + 227PHE HD1 3769 10.228 3.549 12.073 -0.0138 -1.3329 0.5016 + 227PHE CE1 3770 10.121 3.685 12.182 0.2509 0.0319 0.0664 + 227PHE HE1 3771 10.116 3.760 12.105 2.0641 1.3279 1.2035 + 227PHE CZ 3772 10.060 3.714 12.302 -0.1562 0.3544 -0.2203 + 227PHE HZ 3773 10.000 3.804 12.304 0.4177 0.7643 -0.9465 + 227PHE CD2 3774 10.133 3.510 12.395 -0.4016 0.2148 -0.0647 + 227PHE HD2 3775 10.145 3.448 12.483 0.3199 0.4323 -0.0174 + 227PHE CE2 3776 10.062 3.627 12.408 -0.7410 0.0553 -0.4582 + 227PHE HE2 3777 10.018 3.651 12.504 1.4160 0.3200 0.4735 + 227PHE C 3778 10.397 3.191 12.129 -0.3617 0.1341 -0.0629 + 227PHE O 3779 10.460 3.270 12.059 -0.2384 0.4697 0.4307 + 228LYS N 3780 10.430 3.061 12.144 0.2686 0.2628 -0.3501 + 228LYS HN 3781 10.378 2.999 12.202 0.7360 0.3972 0.2278 + 228LYS CA 3782 10.569 3.027 12.129 0.1322 -0.2961 -0.3209 + 228LYS HA 3783 10.628 3.118 12.132 0.9781 -0.8909 1.1007 + 228LYS CB 3784 10.621 2.943 12.247 -0.2450 0.1356 0.1668 + 228LYS HB1 3785 10.544 2.867 12.273 0.5652 -0.3908 1.0044 + 228LYS HB2 3786 10.621 3.014 12.333 -0.0929 -0.0687 0.3241 + 228LYS CG 3787 10.765 2.894 12.234 -0.1436 0.3323 0.5714 + 228LYS HG1 3788 10.758 2.821 12.150 -1.5964 0.5005 0.5461 + 228LYS HG2 3789 10.836 2.972 12.200 0.8674 -0.8751 -0.0683 + 228LYS CD 3790 10.814 2.821 12.359 0.1292 -0.2475 0.1286 + 228LYS HD1 3791 10.829 2.890 12.445 -1.3443 -0.1328 0.3026 + 228LYS HD2 3792 10.737 2.749 12.392 -0.9658 1.1664 0.6839 + 228LYS CE 3793 10.948 2.749 12.342 0.4675 0.2751 0.5667 + 228LYS HE1 3794 11.031 2.821 12.324 0.2588 0.9505 2.2725 + 228LYS HE2 3795 10.968 2.682 12.428 3.0336 -0.4230 -0.5772 + 228LYS NZ 3796 10.940 2.664 12.221 0.3333 0.4542 0.4497 + 228LYS HZ1 3797 10.846 2.620 12.216 0.6376 -0.1015 -0.3169 + 228LYS HZ2 3798 11.017 2.594 12.213 -0.1949 0.0230 -0.9157 + 228LYS HZ3 3799 10.954 2.714 12.131 0.1828 0.6778 0.5474 + 228LYS C 3800 10.591 2.956 12.000 0.2921 -0.4026 -0.2320 + 228LYS O 3801 10.704 2.964 11.951 0.5445 0.0607 0.4146 + 229GLU N 3802 10.482 2.905 11.940 0.1330 0.1758 -0.4413 + 229GLU HN 3803 10.391 2.903 11.980 1.2009 1.7464 2.0617 + 229GLU CA 3804 10.494 2.860 11.805 -0.2516 0.0022 -0.4139 + 229GLU HA 3805 10.578 2.901 11.751 0.0678 -0.5666 -0.3504 + 229GLU CB 3806 10.505 2.706 11.801 0.1114 0.0287 -0.4735 + 229GLU HB1 3807 10.422 2.661 11.859 -0.3710 2.2540 0.5856 + 229GLU HB2 3808 10.511 2.681 11.693 2.3892 -1.8006 0.0790 + 229GLU CG 3809 10.641 2.661 11.854 0.0607 -0.0898 -0.4565 + 229GLU HG1 3810 10.718 2.726 11.807 -2.0035 1.8022 -1.2112 + 229GLU HG2 3811 10.644 2.690 11.961 2.6549 -1.0876 -0.2504 + 229GLU CD 3812 10.682 2.514 11.856 0.6792 0.0921 0.3576 + 229GLU OE1 3813 10.721 2.466 11.746 0.5122 0.4634 0.1315 + 229GLU OE2 3814 10.666 2.452 11.964 0.6359 -0.8864 -0.2096 + 229GLU C 3815 10.368 2.899 11.734 -0.1772 -0.3740 -0.7526 + 229GLU O 3816 10.263 2.849 11.774 0.2435 -0.2623 0.5089 + 230ASP N 3817 10.362 2.994 11.639 -0.2772 0.2127 -0.1605 + 230ASP HN 3818 10.269 2.999 11.604 0.0307 1.4777 -0.7977 + 230ASP CA 3819 10.459 3.091 11.600 0.0221 -0.0333 -0.0312 + 230ASP HA 3820 10.528 3.043 11.532 2.6904 2.1659 1.0947 + 230ASP CB 3821 10.393 3.214 11.535 -0.1878 -0.2901 -0.2900 + 230ASP HB1 3822 10.446 3.311 11.532 0.0467 -0.3307 2.2310 + 230ASP HB2 3823 10.304 3.235 11.598 -0.4894 -0.9030 -0.5220 + 230ASP CG 3824 10.335 3.181 11.398 0.0449 -0.3355 -0.3796 + 230ASP OD1 3825 10.353 3.267 11.308 0.3599 0.0528 0.0459 + 230ASP OD2 3826 10.270 3.076 11.374 -0.2564 -0.1874 -0.1881 + 230ASP C 3827 10.534 3.151 11.714 -0.1978 0.1695 0.0140 + 230ASP O 3828 10.475 3.182 11.817 0.0299 -0.0186 0.2134 + 231SER N 3829 10.665 3.176 11.693 -0.1830 0.0540 -0.0110 + 231SER HN 3830 10.710 3.152 11.608 -0.1018 -1.6368 0.5055 + 231SER CA 3831 10.757 3.227 11.790 -0.2103 -0.3585 0.2311 + 231SER HA 3832 10.732 3.179 11.883 4.6171 0.5851 2.0744 + 231SER CB 3833 10.904 3.199 11.754 0.0788 0.4060 0.7721 + 231SER HB1 3834 10.968 3.223 11.842 0.6287 1.2172 0.1454 + 231SER HB2 3835 10.943 3.270 11.678 -3.2554 0.1261 -1.2043 + 231SER OG 3836 10.921 3.060 11.728 0.0740 0.5424 0.0347 + 231SER HG1 3837 10.868 3.033 11.653 -2.0186 1.4427 1.1761 + 231SER C 3838 10.748 3.373 11.819 0.2402 -0.3166 0.1613 + 231SER O 3839 10.842 3.450 11.807 -0.4488 0.4866 -0.1326 + 232TYR N 3840 10.629 3.410 11.870 0.0270 -0.1031 -0.4986 + 232TYR HN 3841 10.550 3.350 11.859 -0.0913 -0.0586 0.0697 + 232TYR CA 3842 10.617 3.535 11.938 0.3627 -0.1773 -0.3079 + 232TYR HA 3843 10.670 3.611 11.882 -0.3443 -0.2973 -1.1430 + 232TYR CB 3844 10.470 3.580 11.940 0.3439 -0.2939 -0.0977 + 232TYR HB1 3845 10.457 3.680 11.986 -3.9128 -1.2668 0.8219 + 232TYR HB2 3846 10.415 3.513 12.009 1.0718 -2.1279 -1.2730 + 232TYR CG 3847 10.409 3.589 11.805 0.1085 -0.3070 0.0027 + 232TYR CD1 3848 10.433 3.697 11.722 -0.8373 -0.0556 0.0668 + 232TYR HD1 3849 10.502 3.774 11.751 1.8284 -2.5580 0.3245 + 232TYR CE1 3850 10.352 3.711 11.612 -0.5217 0.6100 -0.0916 + 232TYR HE1 3851 10.363 3.806 11.562 -0.5606 0.2587 -0.7620 + 232TYR CZ 3852 10.259 3.616 11.578 -0.0461 0.0176 0.2834 + 232TYR OH 3853 10.175 3.629 11.465 0.3039 0.2478 0.0484 + 232TYR HH 3854 10.226 3.678 11.400 1.4328 -0.6836 0.2418 + 232TYR CD2 3855 10.320 3.490 11.773 -0.0857 -0.1496 0.0682 + 232TYR HD2 3856 10.300 3.411 11.844 0.6316 -0.7105 -0.3534 + 232TYR CE2 3857 10.242 3.508 11.661 -0.2424 -0.0174 0.1910 + 232TYR HE2 3858 10.160 3.440 11.640 -0.9935 0.5141 1.3481 + 232TYR C 3859 10.683 3.541 12.071 0.1071 0.1300 -0.1880 + 232TYR O 3860 10.755 3.636 12.103 0.1032 0.1759 -0.3160 + 233ILE N 3861 10.674 3.433 12.150 0.6088 0.5525 0.4595 + 233ILE HN 3862 10.633 3.349 12.115 2.2985 -0.3947 0.7964 + 233ILE CA 3863 10.738 3.433 12.278 0.1027 0.0718 0.7201 + 233ILE HA 3864 10.792 3.526 12.293 -1.3100 0.6799 2.1069 + 233ILE CB 3865 10.642 3.403 12.389 -0.9529 0.0470 -0.1994 + 233ILE HB 3866 10.550 3.465 12.375 -0.6410 -0.2078 -3.4053 + 233ILE CG2 3867 10.607 3.253 12.395 0.3994 -0.2319 0.8136 + 233ILE HG21 3868 10.575 3.217 12.295 1.7510 2.7150 -0.6918 + 233ILE HG22 3869 10.699 3.193 12.409 -0.9244 -1.9248 2.2831 + 233ILE HG23 3870 10.532 3.221 12.470 -1.0362 2.5131 0.5839 + 233ILE CG1 3871 10.711 3.439 12.522 -0.3142 -0.2513 -0.4568 + 233ILE HG11 3872 10.803 3.379 12.540 -1.3798 -2.4320 -2.0926 + 233ILE HG12 3873 10.749 3.543 12.525 0.0722 -0.4535 1.3571 + 233ILE CD 3874 10.612 3.430 12.638 -0.1333 -0.7797 -0.3391 + 233ILE HD1 3875 10.579 3.325 12.657 -0.8030 -0.3866 0.6639 + 233ILE HD2 3876 10.526 3.498 12.624 -0.0938 -0.3988 1.3404 + 233ILE HD3 3877 10.656 3.458 12.736 -2.9164 0.8024 0.4592 + 233ILE C 3878 10.853 3.339 12.271 0.3281 0.4830 -1.0122 + 233ILE O 3879 10.838 3.228 12.222 0.6543 -0.0761 0.1605 + 234THR N 3880 10.971 3.387 12.315 0.2879 -0.1705 -0.1776 + 234THR HN 3881 10.969 3.481 12.348 2.2357 -0.5568 1.0295 + 234THR CA 3882 11.089 3.305 12.319 0.3817 -0.0204 0.0683 + 234THR HA 3883 11.066 3.200 12.313 0.7857 -0.0716 -0.5399 + 234THR CB 3884 11.198 3.325 12.219 0.4926 -0.3344 0.1317 + 234THR HB 3885 11.290 3.266 12.239 0.3973 -0.0698 1.3282 + 234THR OG1 3886 11.240 3.460 12.213 -0.6805 0.0172 -0.4066 + 234THR HG1 3887 11.325 3.464 12.258 -0.3419 -1.8090 -0.8868 + 234THR CG2 3888 11.150 3.288 12.077 -0.3722 -0.1672 0.3974 + 234THR HG21 3889 11.117 3.182 12.072 -2.7796 0.6052 -0.6431 + 234THR HG22 3890 11.228 3.309 12.001 1.6398 0.2435 2.5669 + 234THR HG23 3891 11.061 3.348 12.050 1.2224 1.8987 -0.2653 + 234THR C 3892 11.152 3.318 12.454 -0.0468 0.1954 0.2539 + 234THR O 3893 11.157 3.424 12.516 0.3529 0.0515 0.4704 + 235LEU N 3894 11.208 3.208 12.507 0.1683 0.2014 0.0276 + 235LEU HN 3895 11.204 3.117 12.466 1.2179 0.2243 -0.0980 + 235LEU CA 3896 11.297 3.212 12.619 -0.1179 0.4220 0.2625 + 235LEU HA 3897 11.258 3.283 12.690 -0.5832 0.4417 -0.0096 + 235LEU CB 3898 11.315 3.081 12.697 0.3332 0.2942 -0.0660 + 235LEU HB1 3899 11.302 3.000 12.622 -3.0682 1.0373 -0.2975 + 235LEU HB2 3900 11.421 3.075 12.732 0.4364 1.7440 -0.0913 + 235LEU CG 3901 11.208 3.052 12.803 -0.0615 -0.1509 -0.5899 + 235LEU HG 3902 11.111 3.068 12.751 0.0890 1.3604 -0.4028 + 235LEU CD1 3903 11.205 2.906 12.851 0.0088 0.2587 0.6779 + 235LEU HD11 3904 11.131 2.882 12.930 0.6184 -0.8379 0.9133 + 235LEU HD12 3905 11.197 2.836 12.765 -1.5749 0.2787 0.7979 + 235LEU HD13 3906 11.307 2.881 12.887 -0.5136 -2.1473 0.4963 + 235LEU CD2 3907 11.211 3.146 12.925 0.0282 0.2173 -0.8768 + 235LEU HD21 3908 11.190 3.250 12.893 2.8466 0.8957 -0.5338 + 235LEU HD22 3909 11.147 3.109 13.009 -0.3567 -0.2713 -1.3821 + 235LEU HD23 3910 11.314 3.148 12.967 0.0376 1.2496 -0.9391 + 235LEU C 3911 11.424 3.256 12.555 0.1355 -0.6651 0.0335 + 235LEU O 3912 11.469 3.218 12.447 -0.2773 -0.2911 -0.2670 + 236THR N 3913 11.500 3.333 12.635 -0.3060 0.3974 -0.5813 + 236THR HN 3914 11.461 3.377 12.716 -2.5664 1.9417 -2.4761 + 236THR CA 3915 11.641 3.334 12.609 -0.2286 0.5139 -0.1405 + 236THR HA 3916 11.666 3.272 12.524 0.4514 1.5069 -0.6510 + 236THR CB 3917 11.708 3.464 12.581 0.1246 0.3360 -0.1199 + 236THR HB 3918 11.802 3.456 12.522 -0.7206 -0.0329 -1.4079 + 236THR OG1 3919 11.742 3.547 12.692 0.9664 -0.1405 -0.0216 + 236THR HG1 3920 11.656 3.570 12.729 0.5484 -1.4566 -0.1850 + 236THR CG2 3921 11.610 3.540 12.490 -0.2921 0.0721 0.1053 + 236THR HG21 3922 11.519 3.586 12.534 -0.9444 -0.8696 -0.2436 + 236THR HG22 3923 11.574 3.473 12.409 0.9589 0.9415 -1.1656 + 236THR HG23 3924 11.663 3.624 12.442 0.6984 -0.5771 0.0684 + 236THR C 3925 11.690 3.269 12.734 -0.1154 -0.4992 -0.7010 + 236THR O 3926 11.644 3.305 12.842 0.2493 -0.2233 -0.6423 + 237SER N 3927 11.780 3.169 12.726 0.8502 0.3257 -0.3596 + 237SER HN 3928 11.818 3.146 12.636 -1.8087 -0.4847 -1.2962 + 237SER CA 3929 11.846 3.115 12.840 -0.4941 0.0000 0.2727 + 237SER HA 3930 11.827 3.170 12.931 -1.8453 -1.2981 0.7601 + 237SER CB 3931 11.827 2.966 12.870 -0.3701 -0.0823 -0.0529 + 237SER HB1 3932 11.888 2.931 12.956 1.3522 -0.2994 -1.3602 + 237SER HB2 3933 11.857 2.894 12.790 -1.3247 0.8325 -1.2276 + 237SER OG 3934 11.691 2.937 12.898 -0.3583 -0.1287 -0.0475 + 237SER HG1 3935 11.646 3.001 12.843 0.4670 2.8071 2.6693 + 237SER C 3936 11.992 3.130 12.811 -0.5526 0.1710 0.0215 + 237SER O 3937 12.028 3.131 12.694 -0.1235 -0.0870 0.1613 + 238LEU N 3938 12.067 3.170 12.915 -0.0904 0.3371 -0.3818 + 238LEU HN 3939 12.033 3.198 13.004 -0.5927 -2.2438 0.2218 + 238LEU CA 3940 12.206 3.202 12.902 0.0501 -0.3840 -0.7512 + 238LEU HA 3941 12.235 3.212 12.798 0.0114 0.2552 -0.6982 + 238LEU CB 3942 12.228 3.330 12.985 0.4430 -0.9269 -0.0225 + 238LEU HB1 3943 12.208 3.319 13.093 -0.3223 0.3104 -0.0409 + 238LEU HB2 3944 12.146 3.388 12.939 0.7089 0.6598 1.5064 + 238LEU CG 3945 12.364 3.397 12.958 -0.0429 -0.2190 -0.7381 + 238LEU HG 3946 12.437 3.347 13.025 -0.9940 0.5165 0.8232 + 238LEU CD1 3947 12.334 3.543 12.997 0.8559 -0.2783 0.1969 + 238LEU HD11 3948 12.272 3.595 12.920 0.6350 0.7216 1.0596 + 238LEU HD12 3949 12.285 3.556 13.095 1.6222 1.4776 0.3348 + 238LEU HD13 3950 12.433 3.589 13.013 2.1710 -3.1075 0.3411 + 238LEU CD2 3951 12.412 3.387 12.812 0.2539 -0.2452 -0.6460 + 238LEU HD21 3952 12.437 3.284 12.779 1.6017 0.4434 -1.7729 + 238LEU HD22 3953 12.338 3.432 12.742 1.9563 0.0052 -2.2952 + 238LEU HD23 3954 12.509 3.442 12.810 0.5548 -0.7670 -0.2288 + 238LEU C 3955 12.264 3.085 12.972 -0.5120 -0.2686 -0.0983 + 238LEU O 3956 12.246 3.065 13.092 -0.0006 -0.4748 -0.0548 + 239ASP N 3957 12.343 3.004 12.899 0.1717 -0.0648 0.4070 + 239ASP HN 3958 12.353 3.007 12.800 -1.3709 -4.1495 0.1011 + 239ASP CA 3959 12.428 2.909 12.962 -0.0115 -0.6674 -0.2688 + 239ASP HA 3960 12.412 2.907 13.069 -0.5504 -4.0883 -0.3923 + 239ASP CB 3961 12.397 2.763 12.925 -0.0866 -0.7302 0.0375 + 239ASP HB1 3962 12.286 2.752 12.925 0.0350 -2.0020 0.1816 + 239ASP HB2 3963 12.435 2.692 13.002 0.0550 -0.4062 0.2670 + 239ASP CG 3964 12.444 2.713 12.789 0.0763 0.0469 -0.1900 + 239ASP OD1 3965 12.402 2.600 12.750 -0.0293 0.1452 -0.3719 + 239ASP OD2 3966 12.533 2.768 12.720 -0.2667 0.2254 -0.4961 + 239ASP C 3967 12.567 2.961 12.952 -0.3207 0.2385 -0.0161 + 239ASP O 3968 12.607 3.031 12.859 -0.5574 0.6572 0.2018 + 240VAL N 3969 12.651 2.934 13.054 -0.4088 0.1960 0.0379 + 240VAL HN 3970 12.615 2.886 13.134 -1.2876 -0.1805 -0.5864 + 240VAL CA 3971 12.791 2.963 13.049 -0.3186 -0.1802 0.3998 + 240VAL HA 3972 12.810 3.010 12.955 -2.3770 1.2200 0.6723 + 240VAL CB 3973 12.835 3.055 13.159 0.6256 0.2688 -0.3504 + 240VAL HB 3974 12.768 3.143 13.147 2.1215 1.2389 -1.5560 + 240VAL CG1 3975 12.813 2.996 13.299 0.0371 0.7156 -0.2557 + 240VAL HG11 3976 12.707 2.964 13.312 -0.4584 1.7589 -1.7915 + 240VAL HG12 3977 12.836 3.081 13.366 -0.0144 0.1540 0.4805 + 240VAL HG13 3978 12.881 2.909 13.314 -1.9124 -1.0512 -1.5829 + 240VAL CG2 3979 12.978 3.108 13.137 0.7284 0.2800 0.4124 + 240VAL HG21 3980 13.006 3.148 13.237 -1.1209 0.0732 1.0223 + 240VAL HG22 3981 13.059 3.035 13.117 1.0812 0.9617 -0.6609 + 240VAL HG23 3982 12.978 3.192 13.065 0.9088 -1.2492 -1.3921 + 240VAL C 3983 12.853 2.828 13.038 0.0507 0.0175 0.0461 + 240VAL O 3984 12.907 2.765 13.129 0.0513 0.1033 0.0985 + 241SER N 3985 12.836 2.775 12.915 0.2514 0.0694 -0.0076 + 241SER HN 3986 12.772 2.812 12.848 -0.9264 -1.5969 0.1972 + 241SER CA 3987 12.896 2.651 12.878 0.4021 0.2035 -0.2158 + 241SER HA 3988 12.887 2.581 12.960 1.6830 -2.0556 -1.9929 + 241SER CB 3989 12.842 2.596 12.745 0.5618 -0.4605 -0.0144 + 241SER HB1 3990 12.895 2.500 12.726 0.1909 -0.7718 0.5084 + 241SER HB2 3991 12.861 2.667 12.662 1.4448 1.8078 2.1206 + 241SER OG 3992 12.705 2.559 12.752 0.4409 -0.0410 -0.1647 + 241SER HG1 3993 12.654 2.638 12.731 -0.0401 -0.6718 -1.4051 + 241SER C 3994 13.043 2.668 12.866 0.3660 0.6988 -0.0117 + 241SER O 3995 13.094 2.648 12.755 0.6606 0.1996 0.2132 + 242LYS N 3996 13.119 2.688 12.975 -0.0986 0.2920 0.3781 + 242LYS HN 3997 13.072 2.694 13.062 -0.0356 -2.0776 0.5814 + 242LYS CA 3998 13.258 2.721 12.984 -0.0220 0.0431 0.1775 + 242LYS HA 3999 13.274 2.781 12.895 -1.6152 -2.2614 -1.6725 + 242LYS CB 4000 13.281 2.816 13.102 0.0472 -0.0134 0.2119 + 242LYS HB1 4001 13.268 2.763 13.199 0.2805 1.9427 1.3357 + 242LYS HB2 4002 13.212 2.904 13.093 -0.8674 -0.5257 2.1418 + 242LYS CG 4003 13.425 2.866 13.104 0.2106 -0.4879 0.1208 + 242LYS HG1 4004 13.483 2.803 13.033 0.2499 -0.0315 -0.2510 + 242LYS HG2 4005 13.470 2.841 13.203 -0.0735 1.9405 0.8580 + 242LYS CD 4006 13.443 3.014 13.071 0.2816 -0.4094 0.4997 + 242LYS HD1 4007 13.407 3.047 12.971 -0.9161 0.4562 1.2146 + 242LYS HD2 4008 13.369 3.053 13.145 1.0171 -1.5750 1.8604 + 242LYS CE 4009 13.587 3.062 13.090 0.0828 0.0701 0.8084 + 242LYS HE1 4010 13.648 3.018 13.008 -1.2517 -1.8996 0.8649 + 242LYS HE2 4011 13.624 3.026 13.189 -0.2132 1.4833 1.4235 + 242LYS NZ 4012 13.587 3.210 13.087 -0.2470 0.0551 -0.1501 + 242LYS HZ1 4013 13.671 3.227 13.146 -0.0167 2.2536 -1.1085 + 242LYS HZ2 4014 13.510 3.257 13.138 -0.4798 -1.4990 0.9452 + 242LYS HZ3 4015 13.613 3.246 12.993 -0.6097 -2.0470 -1.0615 + 242LYS C 4016 13.344 2.599 12.975 -0.1944 -0.0726 0.0763 + 242LYS O 4017 13.436 2.565 13.049 -0.1352 0.6821 0.3409 + 243ARG N 4018 13.303 2.517 12.877 -0.3593 -0.2255 0.2636 + 243ARG HN 4019 13.236 2.556 12.813 -0.0152 0.1698 0.1388 + 243ARG CA 4020 13.345 2.384 12.849 -0.0298 -0.0031 -0.3110 + 243ARG HA 4021 13.399 2.339 12.931 -1.7004 -1.1541 0.1564 + 243ARG CB 4022 13.224 2.304 12.798 -0.1359 -0.0917 0.0665 + 243ARG HB1 4023 13.137 2.318 12.866 -0.6408 -0.6469 -0.4837 + 243ARG HB2 4024 13.197 2.333 12.694 -2.0424 0.4263 0.6977 + 243ARG CG 4025 13.246 2.153 12.806 -0.1522 -0.0688 0.6121 + 243ARG HG1 4026 13.173 2.098 12.743 -0.7761 -1.2894 2.4075 + 243ARG HG2 4027 13.348 2.130 12.766 -0.2060 0.3270 0.2269 + 243ARG CD 4028 13.222 2.110 12.951 0.7260 0.2009 0.8340 + 243ARG HD1 4029 13.112 2.112 12.966 0.6091 -2.1652 0.2686 + 243ARG HD2 4030 13.266 2.168 13.035 -0.6702 -0.2964 1.9033 + 243ARG NE 4031 13.270 1.971 12.969 0.9178 0.1312 -0.1878 + 243ARG HE 4032 13.344 1.938 12.910 2.4728 -0.7528 2.2597 + 243ARG CZ 4033 13.292 1.926 13.096 0.2491 0.4238 0.0405 + 243ARG NH1 4034 13.216 1.970 13.201 -0.2196 0.3192 -0.2611 + 243ARG HH11 4035 13.121 1.994 13.184 0.0909 1.3535 -0.5653 + 243ARG HH12 4036 13.231 1.920 13.286 -1.3626 -1.7700 -1.2824 + 243ARG NH2 4037 13.388 1.834 13.128 0.2118 0.3979 0.0580 + 243ARG HH21 4038 13.423 1.820 13.221 -0.2905 0.0392 0.1906 + 243ARG HH22 4039 13.436 1.792 13.051 1.8293 0.5835 0.9512 + 243ARG C 4040 13.461 2.389 12.755 0.2181 0.0167 -0.0062 + 243ARG O 4041 13.548 2.303 12.746 -0.3631 -0.6015 0.3971 + 244LEU N 4042 13.467 2.496 12.673 0.6481 -0.3181 -0.4098 + 244LEU HN 4043 13.387 2.554 12.664 0.4608 -0.1698 2.1060 + 244LEU CA 4044 13.556 2.512 12.561 0.7675 -0.3606 -0.3177 + 244LEU HA 4045 13.613 2.422 12.548 1.5062 0.0569 -0.0076 + 244LEU CB 4046 13.468 2.530 12.436 0.2870 0.0434 0.0862 + 244LEU HB1 4047 13.420 2.630 12.448 -1.0472 -0.6849 0.7926 + 244LEU HB2 4048 13.534 2.523 12.347 0.6897 1.2033 0.2881 + 244LEU CG 4049 13.353 2.431 12.415 0.3277 -0.0417 0.2370 + 244LEU HG 4050 13.295 2.419 12.509 -0.8508 -0.8746 -0.6003 + 244LEU CD1 4051 13.254 2.475 12.305 0.5047 -0.5634 -0.1414 + 244LEU HD11 4052 13.313 2.487 12.212 2.2864 -0.9611 0.9291 + 244LEU HD12 4053 13.216 2.575 12.331 -0.0499 -0.9772 0.6361 + 244LEU HD13 4054 13.173 2.403 12.279 0.0245 0.1598 -0.6516 + 244LEU CD2 4055 13.406 2.290 12.382 0.8654 0.0621 0.6539 + 244LEU HD21 4056 13.483 2.262 12.457 0.4703 -1.2301 0.5672 + 244LEU HD22 4057 13.328 2.212 12.369 -0.1060 1.2362 -0.5518 + 244LEU HD23 4058 13.461 2.292 12.286 2.2901 -0.3474 1.4554 + 244LEU C 4059 13.641 2.631 12.589 -0.2427 0.3565 -0.2631 + 244LEU O 4060 13.761 2.635 12.561 -0.1534 -0.5069 0.0064 + 245ARG N 4061 13.581 2.731 12.657 -0.3706 0.0323 0.1037 + 245ARG HN 4062 13.484 2.733 12.679 -0.6776 -2.6186 -0.9321 + 245ARG CA 4063 13.653 2.849 12.691 0.0891 -0.4579 0.8226 + 245ARG HA 4064 13.724 2.860 12.611 -0.3484 0.4284 0.5472 + 245ARG CB 4065 13.553 2.966 12.707 0.8798 0.3130 0.1300 + 245ARG HB1 4066 13.592 3.048 12.770 3.0776 0.5551 -1.5457 + 245ARG HB2 4067 13.457 2.930 12.749 1.0372 0.0259 0.2560 + 245ARG CG 4068 13.523 3.025 12.570 0.0580 -0.5487 -0.0673 + 245ARG HG1 4069 13.429 3.081 12.589 0.7346 0.3617 0.5718 + 245ARG HG2 4070 13.510 2.940 12.499 0.1134 -0.9384 0.3929 + 245ARG CD 4071 13.638 3.106 12.511 -0.0514 0.1272 0.6190 + 245ARG HD1 4072 13.688 3.154 12.598 -2.1056 1.5833 0.9922 + 245ARG HD2 4073 13.712 3.046 12.454 0.8629 1.0233 0.8644 + 245ARG NE 4074 13.586 3.204 12.412 0.3911 0.0581 0.3180 + 245ARG HE 4075 13.521 3.179 12.340 -1.6265 -0.7029 2.3961 + 245ARG CZ 4076 13.617 3.337 12.418 0.8441 -0.0173 -0.3341 + 245ARG NH1 4077 13.718 3.386 12.494 0.9062 0.1233 -0.5022 + 245ARG HH11 4078 13.758 3.334 12.570 -0.2619 1.7741 1.2448 + 245ARG HH12 4079 13.739 3.484 12.496 -1.3893 0.6077 0.2322 + 245ARG NH2 4080 13.566 3.426 12.328 -0.4720 -0.7694 -0.3273 + 245ARG HH21 4081 13.504 3.396 12.255 0.9620 -2.3229 -0.9128 + 245ARG HH22 4082 13.599 3.520 12.331 -1.6148 -0.4037 1.1033 + 245ARG C 4083 13.728 2.848 12.820 0.7890 -0.2235 0.4234 + 245ARG O 4084 13.811 2.934 12.848 0.1999 0.5174 -0.0791 + 246GLU N 4085 13.707 2.741 12.899 0.3342 -0.2194 0.3001 + 246GLU HN 4086 13.645 2.670 12.868 -0.7380 0.5058 0.7979 + 246GLU CA 4087 13.793 2.719 13.010 0.3187 0.4127 0.4521 + 246GLU HA 4088 13.792 2.814 13.061 -0.5158 1.2945 -1.2460 + 246GLU CB 4089 13.722 2.621 13.105 0.2592 -0.2825 -0.3172 + 246GLU HB1 4090 13.698 2.529 13.048 1.5441 -0.2478 -0.9089 + 246GLU HB2 4091 13.628 2.672 13.136 0.6423 1.3384 -1.8414 + 246GLU CG 4092 13.795 2.592 13.236 -0.1311 -0.2995 -0.0977 + 246GLU HG1 4093 13.852 2.677 13.280 0.7132 -0.7567 -0.3133 + 246GLU HG2 4094 13.726 2.569 13.320 -1.1071 0.5917 -0.6456 + 246GLU CD 4095 13.885 2.471 13.219 -0.0328 -0.3431 0.6963 + 246GLU OE1 4096 14.005 2.475 13.258 0.2005 0.0741 -0.0507 + 246GLU OE2 4097 13.837 2.372 13.157 0.5028 0.0828 -0.4268 + 246GLU C 4098 13.938 2.694 12.983 0.1836 -0.2684 0.3613 + 246GLU O 4099 14.026 2.754 13.044 0.0039 0.5461 -0.1983 + 247LEU N 4100 13.969 2.617 12.877 -0.1309 0.2520 -0.1104 + 247LEU HN 4101 13.902 2.560 12.829 0.7435 -1.9027 1.2156 + 247LEU CA 4102 14.103 2.618 12.825 -0.1408 0.2245 -0.1367 + 247LEU HA 4103 14.173 2.603 12.906 -1.5001 0.6493 1.1188 + 247LEU CB 4104 14.130 2.504 12.726 -0.1862 0.4199 -0.3701 + 247LEU HB1 4105 14.036 2.486 12.671 -0.0722 1.2079 -0.8327 + 247LEU HB2 4106 14.206 2.512 12.645 -1.0911 -3.8156 -1.6521 + 247LEU CG 4107 14.168 2.381 12.810 -0.4291 0.2000 -0.5905 + 247LEU HG 4108 14.106 2.392 12.902 -0.0825 -1.3232 -0.1765 + 247LEU CD1 4109 14.134 2.251 12.736 -0.9233 0.1123 -0.2072 + 247LEU HD11 4110 14.215 2.223 12.665 -0.0493 0.9365 0.4785 + 247LEU HD12 4111 14.116 2.165 12.804 2.0322 -0.6722 -0.4276 + 247LEU HD13 4112 14.042 2.259 12.674 -0.9147 3.3250 0.1890 + 247LEU CD2 4113 14.319 2.381 12.839 -0.4609 0.0109 -0.4338 + 247LEU HD21 4114 14.340 2.481 12.882 0.0124 -0.8953 1.4866 + 247LEU HD22 4115 14.347 2.306 12.916 1.2922 0.5177 -0.5808 + 247LEU HD23 4116 14.378 2.356 12.749 0.9790 1.0124 0.2406 + 247LEU C 4117 14.148 2.745 12.762 -0.1580 0.3832 0.1568 + 247LEU O 4118 14.259 2.794 12.782 -0.0066 0.1080 -0.0297 + 248GLU N 4119 14.063 2.815 12.686 0.4035 0.2652 -0.5841 + 248GLU HN 4120 13.990 2.763 12.644 -0.5621 1.4442 -0.3718 + 248GLU CA 4121 14.093 2.947 12.640 0.0851 0.3174 -0.6421 + 248GLU HA 4122 14.178 2.941 12.573 -0.9981 1.2564 -2.1213 + 248GLU CB 4123 13.975 3.018 12.571 -0.5531 -0.3498 -0.2288 + 248GLU HB1 4124 13.925 2.945 12.503 -1.6904 -0.7023 0.9847 + 248GLU HB2 4125 13.899 3.035 12.650 -1.3356 1.1246 -1.3046 + 248GLU CG 4126 14.023 3.134 12.483 -0.5868 -0.1827 -0.0322 + 248GLU HG1 4127 13.940 3.208 12.478 -2.3335 -2.0730 0.6918 + 248GLU HG2 4128 14.104 3.201 12.519 -2.0157 0.5423 1.8384 + 248GLU CD 4129 14.076 3.077 12.352 0.7603 -0.1250 0.4899 + 248GLU OE1 4130 14.130 3.160 12.274 0.3155 -0.0562 0.2518 + 248GLU OE2 4131 14.060 2.957 12.318 -0.5868 0.1563 0.1173 + 248GLU C 4132 14.131 3.048 12.743 -0.1166 -0.4785 0.2121 + 248GLU O 4133 14.235 3.114 12.739 -0.4370 0.0095 -0.1124 + 249GLU N 4134 14.058 3.052 12.856 -0.0026 0.1610 0.2616 + 249GLU HN 4135 13.975 2.997 12.863 0.3034 -0.1293 1.5623 + 249GLU CA 4136 14.089 3.141 12.963 0.0503 -0.1865 0.5400 + 249GLU HA 4137 14.125 3.230 12.913 1.0889 0.3221 2.1835 + 249GLU CB 4138 13.953 3.183 13.022 0.1736 -0.1470 0.7829 + 249GLU HB1 4139 13.965 3.205 13.130 -0.3163 -0.5737 0.9208 + 249GLU HB2 4140 13.882 3.098 13.027 0.9946 -0.9367 -0.7146 + 249GLU CG 4141 13.900 3.310 12.955 1.0286 -0.6066 -0.7684 + 249GLU HG1 4142 13.841 3.368 13.029 1.7175 0.2706 -0.9094 + 249GLU HG2 4143 13.985 3.376 12.927 0.6944 0.7163 1.3958 + 249GLU CD 4144 13.816 3.293 12.829 -0.1515 -0.2330 -0.0346 + 249GLU OE1 4145 13.867 3.308 12.714 0.2367 -0.0403 0.1583 + 249GLU OE2 4146 13.697 3.258 12.847 -0.2496 0.2694 0.2939 + 249GLU C 4147 14.198 3.095 13.053 0.4548 -0.1941 0.0592 + 249GLU O 4148 14.270 3.175 13.114 0.1740 0.0711 0.0285 + 250GLN N 4149 14.233 2.966 13.061 0.3380 -0.2725 -0.7715 + 250GLN HN 4150 14.181 2.892 13.018 2.8741 -2.3073 -0.3748 + 250GLN CA 4151 14.349 2.922 13.133 -0.0434 0.1057 0.0662 + 250GLN HA 4152 14.340 2.974 13.227 -0.5090 1.5715 -0.7855 + 250GLN CB 4153 14.351 2.768 13.145 0.4283 0.1130 0.0493 + 250GLN HB1 4154 14.348 2.732 13.040 0.3253 0.3063 -0.0191 + 250GLN HB2 4155 14.251 2.746 13.187 -0.1267 -0.1330 -1.3877 + 250GLN CG 4156 14.467 2.711 13.226 0.3804 0.2678 0.2357 + 250GLN HG1 4157 14.470 2.753 13.328 2.4880 0.6976 0.0166 + 250GLN HG2 4158 14.568 2.726 13.181 -0.4559 -2.6587 -2.6528 + 250GLN CD 4159 14.443 2.561 13.226 0.5474 0.2408 -0.0548 + 250GLN OE1 4160 14.452 2.489 13.126 0.2875 -0.1323 0.1874 + 250GLN NE2 4161 14.404 2.505 13.343 0.6037 -0.0158 -0.1579 + 250GLN HE21 4162 14.415 2.549 13.432 -0.1194 -0.4781 0.1605 + 250GLN HE22 4163 14.399 2.405 13.342 -2.5213 0.1229 1.6738 + 250GLN C 4164 14.481 2.963 13.078 -0.3173 0.6306 -0.2098 + 250GLN O 4165 14.576 2.987 13.153 -0.6229 -0.1598 0.4080 + 251LEU N 4166 14.493 2.969 12.945 -0.1729 -0.0613 -0.2382 + 251LEU HN 4167 14.422 2.940 12.880 -1.6017 -2.7541 2.5045 + 251LEU CA 4168 14.618 3.004 12.885 0.0948 -0.2097 0.2439 + 251LEU HA 4169 14.701 2.967 12.943 0.6049 -0.0138 -0.3582 + 251LEU CB 4170 14.622 2.948 12.742 -0.6964 -0.9155 0.4921 + 251LEU HB1 4171 14.681 3.004 12.667 -0.1439 1.3058 2.5945 + 251LEU HB2 4172 14.515 2.948 12.710 -0.2433 2.3839 -1.1643 + 251LEU CG 4173 14.683 2.807 12.736 -0.0142 -0.5972 0.0266 + 251LEU HG 4174 14.786 2.810 12.777 -0.4276 -1.9680 1.1918 + 251LEU CD1 4175 14.701 2.763 12.590 0.3850 0.1294 -0.1439 + 251LEU HD11 4176 14.795 2.806 12.549 -0.2684 1.1262 -0.5871 + 251LEU HD12 4177 14.620 2.796 12.522 0.4238 -0.4647 -0.4861 + 251LEU HD13 4178 14.711 2.653 12.576 2.3634 0.1908 0.6567 + 251LEU CD2 4179 14.601 2.701 12.812 -0.5128 -0.1847 0.0567 + 251LEU HD21 4180 14.608 2.718 12.922 -1.2032 1.0287 -0.0848 + 251LEU HD22 4181 14.640 2.600 12.789 0.9800 0.1551 1.0874 + 251LEU HD23 4182 14.494 2.711 12.783 -0.7712 1.2786 1.4781 + 251LEU C 4183 14.634 3.152 12.883 0.0647 -0.2089 0.1655 + 251LEU O 4184 14.746 3.203 12.882 0.3095 -0.7417 -0.8442 + 252GLU N 4185 14.524 3.227 12.902 0.1647 0.0815 -0.3900 + 252GLU HN 4186 14.441 3.190 12.943 -0.0965 -1.1517 -2.0653 + 252GLU CA 4187 14.529 3.369 12.918 -0.5009 0.0407 0.1823 + 252GLU HA 4188 14.594 3.411 12.843 1.1206 0.0150 1.5836 + 252GLU CB 4189 14.385 3.423 12.910 -0.1806 0.7881 -0.4223 + 252GLU HB1 4190 14.382 3.517 12.968 -0.8119 -0.7555 2.0421 + 252GLU HB2 4191 14.331 3.347 12.970 -1.3842 1.0013 -1.2291 + 252GLU CG 4192 14.340 3.458 12.768 -0.9350 0.1987 -0.3368 + 252GLU HG1 4193 14.419 3.536 12.775 -0.5920 0.1385 -3.1215 + 252GLU HG2 4194 14.319 3.350 12.749 -0.2453 0.2586 -1.4790 + 252GLU CD 4195 14.401 3.431 12.631 0.4786 0.2100 0.2915 + 252GLU OE1 4196 14.325 3.465 12.536 0.3502 -0.9051 -0.0076 + 252GLU OE2 4197 14.520 3.391 12.616 0.3278 -0.1448 0.0179 + 252GLU C 4198 14.607 3.413 13.037 -0.2856 -0.2404 0.1479 + 252GLU O 4199 14.692 3.502 13.023 -0.3952 -0.1672 -0.0315 + 253LYS N 4200 14.579 3.355 13.155 0.3782 -0.3293 0.2659 + 253LYS HN 4201 14.511 3.284 13.168 -0.7468 0.9727 1.5277 + 253LYS CA 4202 14.666 3.381 13.265 0.1998 0.2103 0.2912 + 253LYS HA 4203 14.671 3.488 13.278 -0.3726 0.0408 1.8932 + 253LYS CB 4204 14.606 3.327 13.396 0.3669 0.3746 0.4346 + 253LYS HB1 4205 14.669 3.327 13.487 2.1818 -1.6368 -0.8305 + 253LYS HB2 4206 14.536 3.403 13.439 -0.3043 0.1893 -0.3183 + 253LYS CG 4207 14.536 3.191 13.389 0.3845 0.3956 -0.1412 + 253LYS HG1 4208 14.428 3.187 13.415 1.1933 -0.8652 3.0160 + 253LYS HG2 4209 14.523 3.164 13.282 -2.3046 -0.6855 0.4417 + 253LYS CD 4210 14.595 3.077 13.472 0.1447 0.3198 -0.0792 + 253LYS HD1 4211 14.572 3.107 13.577 2.1890 -0.5742 0.6286 + 253LYS HD2 4212 14.542 2.981 13.455 1.5064 -0.2886 -0.9462 + 253LYS CE 4213 14.746 3.055 13.456 -0.0126 -0.7061 -0.0902 + 253LYS HE1 4214 14.793 3.155 13.464 -3.6588 0.9969 -0.0221 + 253LYS HE2 4215 14.772 3.003 13.361 -0.6783 1.6207 -1.5439 + 253LYS NZ 4216 14.794 2.983 13.576 0.3841 -0.1651 0.0758 + 253LYS HZ1 4217 14.776 3.037 13.662 1.2692 1.8199 -0.9812 + 253LYS HZ2 4218 14.896 2.961 13.571 0.1565 -1.4926 1.1694 + 253LYS HZ3 4219 14.746 2.891 13.589 0.4193 -0.1418 0.3582 + 253LYS C 4220 14.811 3.349 13.251 0.2010 0.0506 0.7210 + 253LYS O 4221 14.889 3.433 13.297 0.4468 0.2280 -0.0334 + 254ASN N 4222 14.862 3.246 13.182 -0.1142 0.2994 0.1160 + 254ASN HN 4223 14.802 3.178 13.139 0.2328 0.4416 -0.5973 + 254ASN CA 4224 14.999 3.234 13.143 0.0732 0.6107 0.6838 + 254ASN HA 4225 15.060 3.249 13.230 -2.6557 -0.5715 2.8112 + 254ASN CB 4226 15.036 3.090 13.101 0.0955 0.8363 -0.0688 + 254ASN HB1 4227 15.006 3.017 13.179 -1.3169 0.3731 -1.0290 + 254ASN HB2 4228 15.007 3.058 12.998 0.0507 0.9953 -0.1046 + 254ASN CG 4229 15.187 3.077 13.086 -0.0137 -0.4182 -0.0829 + 254ASN OD1 4230 15.228 3.022 12.984 -0.2891 -0.0671 -0.3866 + 254ASN ND2 4231 15.277 3.132 13.172 0.0901 -0.0555 -0.4325 + 254ASN HD21 4232 15.252 3.190 13.249 0.7128 2.3943 -2.0703 + 254ASN HD22 4233 15.369 3.124 13.134 0.2108 0.6867 -0.2926 + 254ASN C 4234 15.038 3.344 13.050 0.3988 -0.3777 -0.3629 + 254ASN O 4235 15.144 3.404 13.060 0.0994 0.0800 0.0383 + 255ARG N 4236 14.949 3.375 12.954 0.3087 0.3925 -0.0295 + 255ARG HN 4237 14.868 3.317 12.948 -1.3717 2.5666 1.4883 + 255ARG CA 4238 14.968 3.480 12.858 -0.1453 0.1709 -0.3527 + 255ARG HA 4239 15.062 3.461 12.809 -0.9351 -0.2698 -1.7064 + 255ARG CB 4240 14.860 3.479 12.748 -0.2283 -0.5511 -0.2688 + 255ARG HB1 4241 14.802 3.389 12.777 -0.5921 0.0648 0.9182 + 255ARG HB2 4242 14.778 3.554 12.758 0.4602 0.4355 -1.9001 + 255ARG CG 4243 14.920 3.465 12.608 -0.3492 -0.4497 -0.3243 + 255ARG HG1 4244 15.015 3.408 12.616 -0.1647 0.2486 2.6521 + 255ARG HG2 4245 14.852 3.402 12.547 -0.1972 -1.0320 0.1167 + 255ARG CD 4246 14.962 3.590 12.531 -0.4819 -0.1184 0.1291 + 255ARG HD1 4247 15.007 3.674 12.588 -2.5578 1.4172 -0.4957 + 255ARG HD2 4248 15.047 3.571 12.461 -2.1347 0.9466 -2.1933 + 255ARG NE 4249 14.846 3.643 12.454 -0.4738 -0.5012 -0.1379 + 255ARG HE 4250 14.760 3.665 12.500 -1.1545 -0.7986 -1.2487 + 255ARG CZ 4251 14.842 3.672 12.321 0.1216 0.0950 -0.0274 + 255ARG NH1 4252 14.720 3.707 12.270 0.2414 0.4608 -0.0424 + 255ARG HH11 4253 14.716 3.785 12.208 -0.2515 0.7372 0.3407 + 255ARG HH12 4254 14.651 3.686 12.340 0.8184 2.5069 1.1786 + 255ARG NH2 4255 14.946 3.705 12.238 -0.0375 -0.1200 -0.3131 + 255ARG HH21 4256 14.921 3.726 12.143 -2.7042 1.7121 0.7817 + 255ARG HH22 4257 15.037 3.672 12.263 0.0515 -1.5224 -2.3953 + 255ARG C 4258 14.976 3.623 12.897 -0.2058 -0.0261 0.3792 + 255ARG O 4259 15.051 3.698 12.834 -0.1523 -0.0572 0.4116 + 256VAL N 4260 14.896 3.673 12.994 -0.5495 0.1757 -0.0031 + 256VAL HN 4261 14.825 3.615 13.032 -2.5048 0.7935 -2.6528 + 256VAL CA 4262 14.887 3.811 13.027 -0.0221 0.2496 -0.1790 + 256VAL HA 4263 14.895 3.863 12.932 0.4054 -0.1847 -0.3812 + 256VAL CB 4264 14.765 3.858 13.100 -0.0108 0.1958 -0.1259 + 256VAL HB 4265 14.764 3.969 13.099 -1.4661 0.1877 -0.3594 + 256VAL CG1 4266 14.639 3.820 13.020 0.2018 -0.4042 -0.1773 + 256VAL HG11 4267 14.550 3.878 13.054 1.6010 0.2456 2.3552 + 256VAL HG12 4268 14.639 3.838 12.911 -0.0596 -0.8072 -0.2526 + 256VAL HG13 4269 14.612 3.712 13.028 -0.6163 -0.1755 0.2612 + 256VAL CG2 4270 14.763 3.830 13.251 0.3621 -0.1132 -0.1764 + 256VAL HG21 4271 14.671 3.871 13.299 0.8496 -0.3646 0.9784 + 256VAL HG22 4272 14.758 3.720 13.267 -0.4944 -0.0254 0.1975 + 256VAL HG23 4273 14.847 3.877 13.306 0.5631 0.4253 -0.9518 + 256VAL C 4274 15.004 3.858 13.107 0.2148 -0.0702 -0.3390 + 256VAL O 4275 15.048 3.973 13.096 0.0874 -0.0074 -0.1917 + 257VAL N 4276 15.074 3.771 13.181 0.0933 0.3203 0.2290 + 257VAL HN 4277 15.038 3.678 13.191 1.3778 -0.3077 -1.1039 + 257VAL CA 4278 15.200 3.794 13.245 0.2201 0.2489 0.0090 + 257VAL HA 4279 15.205 3.895 13.284 0.0885 -0.1506 1.0389 + 257VAL CB 4280 15.226 3.709 13.365 -0.4222 -0.1925 -0.1605 + 257VAL HB 4281 15.319 3.728 13.423 -1.1897 -1.2223 1.3824 + 257VAL CG1 4282 15.108 3.739 13.458 0.2743 0.7445 0.4245 + 257VAL HG11 4283 15.115 3.847 13.484 -0.3435 0.5108 1.6238 + 257VAL HG12 4284 15.114 3.685 13.555 -2.7563 -1.8244 -0.7817 + 257VAL HG13 4285 15.011 3.717 13.409 0.4851 -0.5372 0.5837 + 257VAL CG2 4286 15.216 3.560 13.330 -0.4622 -0.1637 -0.2793 + 257VAL HG21 4287 15.118 3.525 13.291 -0.9667 0.7910 0.1375 + 257VAL HG22 4288 15.238 3.497 13.419 0.3377 1.0506 0.3893 + 257VAL HG23 4289 15.296 3.545 13.254 -0.2875 -0.3887 -0.0535 + 257VAL C 4290 15.312 3.788 13.148 0.2586 -0.3519 0.1000 + 257VAL O 4291 15.421 3.839 13.175 0.1528 0.1416 -0.4126 + 258ALA N 4292 15.288 3.728 13.029 0.0589 -0.6020 0.2653 + 258ALA HN 4293 15.203 3.678 13.022 1.7365 -3.4137 0.0140 + 258ALA CA 4294 15.369 3.728 12.911 0.4063 -0.0389 0.5041 + 258ALA HA 4295 15.465 3.750 12.955 -1.6299 1.7515 4.0906 + 258ALA CB 4296 15.362 3.591 12.842 -0.1491 0.3167 -0.1543 + 258ALA HB1 4297 15.425 3.588 12.751 -2.5466 -2.2435 -1.7564 + 258ALA HB2 4298 15.264 3.545 12.815 0.4365 -0.5665 -0.7859 + 258ALA HB3 4299 15.405 3.514 12.910 0.7876 0.7701 -0.2405 + 258ALA C 4300 15.339 3.847 12.826 -0.5088 -0.5968 0.0304 + 258ALA O 4301 15.418 3.888 12.742 -0.3043 -0.6841 0.1764 + 259GLU N 4302 15.219 3.907 12.838 -0.4366 -0.3580 -0.4441 + 259GLU HN 4303 15.153 3.885 12.910 1.4758 0.7604 1.6571 + 259GLU CA 4304 15.187 4.032 12.778 0.5187 0.0077 -0.1926 + 259GLU HA 4305 15.236 4.027 12.682 -0.6965 0.5170 -0.8406 + 259GLU CB 4306 15.034 4.047 12.771 0.4634 -0.4645 0.1490 + 259GLU HB1 4307 14.989 4.023 12.870 1.1210 -1.7788 0.1317 + 259GLU HB2 4308 15.000 4.153 12.763 3.6786 0.3700 -2.8345 + 259GLU CG 4309 14.984 3.959 12.657 -0.3958 0.0422 0.1145 + 259GLU HG1 4310 14.987 3.849 12.670 -0.4513 -0.4241 -3.4964 + 259GLU HG2 4311 14.875 3.976 12.663 -0.6665 -2.4608 2.0204 + 259GLU CD 4312 15.057 3.980 12.525 -0.4913 -0.3703 -0.0020 + 259GLU OE1 4313 15.014 4.072 12.449 0.4062 -0.5104 -0.6793 + 259GLU OE2 4314 15.158 3.916 12.485 -0.5008 -0.0179 -0.5849 + 259GLU C 4315 15.246 4.151 12.846 0.0510 -0.0724 0.3560 + 259GLU O 4316 15.279 4.251 12.783 -0.3794 0.0534 0.3290 + 260LYS N 4317 15.277 4.143 12.977 -0.4018 -0.2708 0.4530 + 260LYS HN 4318 15.254 4.067 13.038 -2.2275 1.8062 2.3721 + 260LYS CA 4319 15.353 4.250 13.033 -0.3513 -0.1092 0.0826 + 260LYS HA 4320 15.299 4.338 13.002 -1.3318 -0.9900 -0.7020 + 260LYS CB 4321 15.360 4.249 13.187 -0.8427 -0.8792 0.1120 + 260LYS HB1 4322 15.442 4.181 13.218 -1.4289 -2.1285 -1.1317 + 260LYS HB2 4323 15.264 4.220 13.234 -1.3138 0.6609 0.0895 + 260LYS CG 4324 15.378 4.392 13.239 0.9125 -0.8943 -0.4240 + 260LYS HG1 4325 15.359 4.386 13.349 0.1269 1.0465 -0.4413 + 260LYS HG2 4326 15.289 4.452 13.209 0.8682 -2.6089 -3.7171 + 260LYS CD 4327 15.500 4.470 13.192 0.1525 0.5038 -0.0933 + 260LYS HD1 4328 15.583 4.398 13.173 -1.4492 -2.1502 2.9457 + 260LYS HD2 4329 15.540 4.525 13.280 -0.3468 0.0501 0.4194 + 260LYS CE 4330 15.468 4.566 13.077 -0.1538 -0.1245 -0.5279 + 260LYS HE1 4331 15.409 4.652 13.115 0.4354 1.7508 -3.7871 + 260LYS HE2 4332 15.411 4.501 13.007 -3.1532 1.1278 0.7278 + 260LYS NZ 4333 15.583 4.627 13.007 -0.2306 -0.0756 -0.5955 + 260LYS HZ1 4334 15.657 4.559 12.981 0.7663 1.2015 -1.0997 + 260LYS HZ2 4335 15.543 4.667 12.920 -1.9210 0.5065 0.4338 + 260LYS HZ3 4336 15.621 4.702 13.067 -0.7198 1.9452 -2.7968 + 260LYS C 4337 15.493 4.238 12.982 -0.1000 0.0462 0.7340 + 260LYS O 4338 15.553 4.334 12.936 0.1171 -0.3659 0.1570 + 261PHE N 4339 15.546 4.114 12.975 -0.4096 -0.0150 -0.4902 + 261PHE HN 4340 15.494 4.047 13.027 1.2152 -1.6843 -1.0275 + 261PHE CA 4341 15.665 4.079 12.904 0.0441 0.8160 -0.1658 + 261PHE HA 4342 15.745 4.144 12.935 1.1272 -1.5199 1.9375 + 261PHE CB 4343 15.704 3.935 12.944 -0.7722 0.5957 -0.1538 + 261PHE HB1 4344 15.615 3.870 12.951 -0.9884 0.9534 0.4162 + 261PHE HB2 4345 15.764 3.887 12.864 -2.0301 1.0245 -1.3562 + 261PHE CG 4346 15.784 3.936 13.070 -0.2645 -0.8906 -0.4630 + 261PHE CD1 4347 15.730 3.940 13.196 0.2875 -0.1138 -0.2436 + 261PHE HD1 4348 15.625 3.963 13.208 -0.6034 -4.2019 0.2354 + 261PHE CE1 4349 15.810 3.915 13.305 -0.1992 -0.5871 0.0141 + 261PHE HE1 4350 15.775 3.927 13.407 -1.0113 -0.9893 -0.2212 + 261PHE CZ 4351 15.944 3.889 13.295 -0.0933 0.0162 -0.1360 + 261PHE HZ 4352 16.007 3.880 13.383 -1.0514 1.8973 0.7471 + 261PHE CD2 4353 15.912 3.888 13.060 0.0673 -0.1156 0.0717 + 261PHE HD2 4354 15.953 3.849 12.968 1.1142 0.4933 0.2780 + 261PHE CE2 4355 15.995 3.871 13.168 0.3054 0.3893 -0.0253 + 261PHE HE2 4356 16.096 3.836 13.158 -0.2307 -1.0604 -0.4123 + 261PHE C 4357 15.669 4.102 12.757 -0.2574 -0.1430 -0.3251 + 261PHE O 4358 15.766 4.070 12.688 0.0073 -0.0871 0.0159 + 262ASN N 4359 15.569 4.162 12.690 -0.3271 -0.1396 -0.2283 + 262ASN HN 4360 15.492 4.192 12.747 -0.8945 0.2967 -1.2242 + 262ASN CA 4361 15.558 4.197 12.552 0.0026 -0.0368 -0.2240 + 262ASN HA 4362 15.661 4.209 12.523 0.0492 -0.2689 -0.1494 + 262ASN CB 4363 15.509 4.078 12.467 -0.2745 -0.0135 -0.0958 + 262ASN HB1 4364 15.557 3.986 12.507 -0.9498 -0.1353 0.4125 + 262ASN HB2 4365 15.401 4.063 12.489 -0.8733 0.1068 -2.8402 + 262ASN CG 4366 15.536 4.094 12.318 -0.0164 0.6693 0.0278 + 262ASN OD1 4367 15.454 4.123 12.232 -0.1066 0.1615 -0.0560 + 262ASN ND2 4368 15.666 4.066 12.288 -0.1139 0.5057 -0.2553 + 262ASN HD21 4369 15.714 4.025 12.366 0.6355 -1.3708 -1.7088 + 262ASN HD22 4370 15.707 4.072 12.197 -1.9025 4.8825 -0.7914 + 262ASN C 4371 15.497 4.328 12.516 -0.2021 -0.1436 -0.2550 + 262ASN O 4372 15.536 4.379 12.411 0.4539 0.1423 0.1405 + 263ASP N 4373 15.407 4.389 12.596 0.3558 0.1621 0.1429 + 263ASP HN 4374 15.388 4.346 12.684 -0.8575 -2.5993 -1.4577 + 263ASP CA 4375 15.343 4.514 12.573 0.1146 0.0664 0.2880 + 263ASP HA 4376 15.302 4.514 12.473 -2.9641 -0.6186 1.5494 + 263ASP CB 4377 15.226 4.528 12.671 -0.2962 0.0529 -0.2044 + 263ASP HB1 4378 15.208 4.637 12.690 0.1589 0.2334 -0.8007 + 263ASP HB2 4379 15.243 4.478 12.768 -1.6757 0.4559 0.2567 + 263ASP CG 4380 15.091 4.489 12.611 -0.4382 0.1436 0.0681 + 263ASP OD1 4381 15.073 4.509 12.488 -0.0358 0.8637 0.1267 + 263ASP OD2 4382 14.999 4.450 12.688 -0.4593 0.3195 0.1438 + 263ASP C 4383 15.434 4.632 12.570 0.0729 0.0921 0.0811 + 263ASP O 4384 15.515 4.658 12.659 0.8733 -0.4441 -0.4954 + 264ALA N 4385 15.426 4.705 12.457 -0.1258 0.2180 0.1715 + 264ALA HN 4386 15.364 4.672 12.385 -1.4657 -0.0688 1.4466 + 264ALA CA 4387 15.488 4.831 12.433 -0.5201 0.4163 0.1709 + 264ALA HA 4388 15.566 4.839 12.506 1.1284 1.7943 -1.7538 + 264ALA CB 4389 15.547 4.831 12.291 -0.9034 0.3017 0.0060 + 264ALA HB1 4390 15.487 4.813 12.200 -1.0177 -0.2311 0.1822 + 264ALA HB2 4391 15.611 4.740 12.292 -0.1291 0.8515 1.6180 + 264ALA HB3 4392 15.611 4.921 12.276 0.6678 -0.6652 0.9179 + 264ALA C 4393 15.398 4.949 12.445 -0.2682 0.6812 -0.4541 + 264ALA O 4394 15.452 5.059 12.461 0.6436 0.1858 -0.1455 + 265THR N 4395 15.265 4.930 12.452 -0.1477 0.0346 -0.0577 + 265THR HN 4396 15.220 4.850 12.414 -0.3893 -0.5680 1.4486 + 265THR CA 4397 15.186 5.025 12.524 0.1440 -0.1978 0.5692 + 265THR HA 4398 15.217 5.120 12.482 -1.5819 0.1135 0.0156 + 265THR CB 4399 15.040 5.007 12.499 0.0838 0.3067 0.5725 + 265THR HB 4400 14.980 5.058 12.577 -0.6661 0.2857 0.0149 + 265THR OG1 4401 15.004 4.869 12.497 -0.1896 0.3788 0.4885 + 265THR HG1 4402 15.053 4.830 12.570 0.5427 1.5241 0.6065 + 265THR CG2 4403 14.988 5.061 12.365 0.6828 -1.0031 -0.1880 + 265THR HG21 4404 15.011 5.169 12.354 -0.9053 -0.8784 -2.5531 + 265THR HG22 4405 14.877 5.058 12.365 0.6635 -0.2597 1.0288 + 265THR HG23 4406 15.019 5.008 12.272 0.6768 0.3141 -0.9427 + 265THR C 4407 15.210 5.009 12.671 -1.2009 -0.4414 0.7808 + 265THR O 4408 15.246 4.900 12.714 -0.0142 -0.1281 0.5826 + 266ARG N 4409 15.206 5.118 12.749 0.2493 -0.0710 0.3359 + 266ARG HN 4410 15.173 5.201 12.706 2.7521 1.5967 1.5671 + 266ARG CA 4411 15.282 5.141 12.868 0.1346 -0.0289 0.4005 + 266ARG HA 4412 15.369 5.078 12.867 0.7799 0.8855 -0.7300 + 266ARG CB 4413 15.340 5.283 12.864 0.5697 -0.1973 0.5541 + 266ARG HB1 4414 15.400 5.307 12.955 0.8808 0.7142 0.1140 + 266ARG HB2 4415 15.259 5.359 12.866 3.1652 2.6372 0.4754 + 266ARG CG 4416 15.434 5.292 12.743 -0.8299 0.9016 -0.4589 + 266ARG HG1 4417 15.483 5.197 12.713 -0.6921 -0.5271 4.1147 + 266ARG HG2 4418 15.375 5.310 12.651 -2.0096 -3.9566 -0.6542 + 266ARG CD 4419 15.535 5.406 12.758 -0.0961 0.1748 0.0845 + 266ARG HD1 4420 15.589 5.408 12.661 -1.2734 1.1233 -0.5435 + 266ARG HD2 4421 15.487 5.502 12.788 1.5543 0.5043 1.7344 + 266ARG NE 4422 15.628 5.375 12.871 -0.2337 -0.1132 0.1296 + 266ARG HE 4423 15.667 5.283 12.866 0.9863 0.4067 0.1378 + 266ARG CZ 4424 15.652 5.453 12.980 0.4461 0.3488 -0.3478 + 266ARG NH1 4425 15.735 5.400 13.074 0.1754 -0.0907 -0.3541 + 266ARG HH11 4426 15.759 5.447 13.159 -1.2645 -0.6171 0.3301 + 266ARG HH12 4427 15.790 5.320 13.048 0.9726 0.5235 -0.5755 + 266ARG NH2 4428 15.580 5.562 13.020 0.2491 -0.1233 0.5864 + 266ARG HH21 4429 15.481 5.555 13.012 -0.0810 -0.0641 4.3077 + 266ARG HH22 4430 15.594 5.608 13.108 -0.8155 0.5329 0.4032 + 266ARG C 4431 15.212 5.117 12.998 -0.7314 0.1349 -0.0424 + 266ARG O 4432 15.156 5.009 13.015 0.4092 -0.4351 0.1397 + 267SER N 4433 15.211 5.214 13.091 -0.2277 0.1869 -0.0885 + 267SER HN 4434 15.259 5.302 13.090 0.3586 -0.1252 0.3977 + 267SER CA 4435 15.174 5.185 13.226 -0.7146 0.0151 -0.2563 + 267SER HA 4436 15.215 5.092 13.262 0.1013 0.7222 0.6968 + 267SER CB 4437 15.232 5.296 13.317 -0.5726 -0.1540 -0.1341 + 267SER HB1 4438 15.156 5.344 13.382 -1.2860 -0.5084 -0.6915 + 267SER HB2 4439 15.283 5.375 13.258 -0.9245 0.1518 -0.0322 + 267SER OG 4440 15.338 5.252 13.401 -0.4704 0.0647 -0.1450 + 267SER HG1 4441 15.384 5.333 13.424 2.3783 -1.6656 0.3234 + 267SER C 4442 15.030 5.178 13.264 -0.6715 0.4314 -0.0402 + 267SER O 4443 14.989 5.123 13.366 -0.6264 -0.6070 -0.5924 + 268SER N 4444 14.943 5.213 13.168 -0.4485 0.3942 -0.2545 + 268SER HN 4445 14.987 5.259 13.092 2.3114 -1.6650 0.0947 + 268SER CA 4446 14.802 5.194 13.186 -0.2731 -0.1512 0.5866 + 268SER HA 4447 14.772 5.177 13.289 5.8939 -2.2095 2.0895 + 268SER CB 4448 14.709 5.300 13.125 0.0349 -0.5974 -0.6456 + 268SER HB1 4449 14.713 5.300 13.014 1.2727 0.2026 -0.5971 + 268SER HB2 4450 14.748 5.392 13.174 0.7218 -0.7309 -0.9572 + 268SER OG 4451 14.575 5.270 13.160 0.0575 -0.0668 -0.0815 + 268SER HG1 4452 14.571 5.175 13.170 -1.2351 -0.0891 -0.7655 + 268SER C 4453 14.765 5.067 13.117 0.1113 0.4301 -0.6951 + 268SER O 4454 14.652 5.019 13.124 0.4977 -0.5572 -1.2347 + 269LYS N 4455 14.854 5.014 13.032 0.3539 0.6274 -0.5547 + 269LYS HN 4456 14.942 5.056 13.011 1.3658 -1.6847 -0.9357 + 269LYS CA 4457 14.834 4.889 12.965 0.0113 0.1249 0.4795 + 269LYS HA 4458 14.729 4.882 12.944 -0.0907 0.3899 0.9283 + 269LYS CB 4459 14.915 4.878 12.835 0.3251 0.0348 0.6760 + 269LYS HB1 4460 15.025 4.872 12.849 0.3090 -2.3235 -0.0419 + 269LYS HB2 4461 14.894 4.973 12.782 0.2269 0.0414 0.7328 + 269LYS CG 4462 14.878 4.751 12.757 0.0101 0.3190 0.3541 + 269LYS HG1 4463 14.894 4.659 12.819 -2.8132 -0.4590 -0.0711 + 269LYS HG2 4464 14.944 4.725 12.671 -1.4383 0.5402 -0.8153 + 269LYS CD 4465 14.738 4.775 12.702 -0.0465 0.1080 0.4213 + 269LYS HD1 4466 14.750 4.772 12.592 1.0329 1.5595 0.4999 + 269LYS HD2 4467 14.700 4.877 12.727 0.2011 0.4850 -0.7239 + 269LYS CE 4468 14.638 4.670 12.750 -0.0130 -0.0349 0.1931 + 269LYS HE1 4469 14.534 4.689 12.715 0.1795 -0.5629 -0.6673 + 269LYS HE2 4470 14.635 4.656 12.860 -1.6646 -0.7282 0.0695 + 269LYS NZ 4471 14.677 4.541 12.689 -0.5950 -0.2008 0.1702 + 269LYS HZ1 4472 14.769 4.508 12.726 -0.0370 1.3407 0.1563 + 269LYS HZ2 4473 14.611 4.465 12.715 -1.4175 0.4437 -0.0273 + 269LYS HZ3 4474 14.685 4.551 12.586 -3.8318 0.6311 -0.0000 + 269LYS C 4475 14.870 4.778 13.057 -0.2784 -0.1026 0.3156 + 269LYS O 4476 14.799 4.677 13.058 -0.5951 0.1199 -0.1088 + 270VAL N 4477 14.970 4.787 13.147 -0.4773 0.2574 0.5047 + 270VAL HN 4478 15.016 4.875 13.155 0.4478 -0.1285 -0.5763 + 270VAL CA 4479 14.997 4.688 13.246 -0.1036 -0.0185 0.1112 + 270VAL HA 4480 15.005 4.602 13.182 2.1549 1.1030 -1.1089 + 270VAL CB 4481 15.130 4.707 13.312 -0.3262 0.3388 0.4418 + 270VAL HB 4482 15.208 4.711 13.233 -2.0889 0.4796 -1.3045 + 270VAL CG1 4483 15.164 4.588 13.403 -0.5073 -0.0141 0.0573 + 270VAL HG11 4484 15.273 4.593 13.423 -0.5198 -0.7233 0.2934 + 270VAL HG12 4485 15.107 4.594 13.499 -2.1313 0.9130 -0.9530 + 270VAL HG13 4486 15.129 4.492 13.360 0.2187 -0.6641 0.9085 + 270VAL CG2 4487 15.143 4.842 13.386 0.0994 0.5584 -0.0195 + 270VAL HG21 4488 15.250 4.859 13.409 1.2748 -1.9471 -3.5668 + 270VAL HG22 4489 15.103 4.926 13.326 -0.7221 -1.0259 -1.7230 + 270VAL HG23 4490 15.100 4.826 13.487 2.0859 2.6513 1.1434 + 270VAL C 4491 14.888 4.676 13.348 -0.2086 -0.2832 -0.0217 + 270VAL O 4492 14.855 4.564 13.385 0.3775 -0.3604 0.2583 + 271GLN N 4493 14.820 4.785 13.389 -0.4439 -0.5553 0.3205 + 271GLN HN 4494 14.864 4.874 13.381 -1.4394 -0.0987 -0.0496 + 271GLN CA 4495 14.704 4.772 13.471 -0.4479 0.0480 0.3985 + 271GLN HA 4496 14.724 4.707 13.555 3.5471 -0.6154 -1.0494 + 271GLN CB 4497 14.670 4.915 13.515 -0.5484 0.3986 -0.8300 + 271GLN HB1 4498 14.579 4.899 13.577 -0.1155 -1.3514 -0.6678 + 271GLN HB2 4499 14.652 4.976 13.424 0.5819 0.4966 -0.9841 + 271GLN CG 4500 14.775 4.981 13.605 -0.6032 -0.0185 -0.4446 + 271GLN HG1 4501 14.744 5.074 13.658 -1.1056 -0.1434 -0.5198 + 271GLN HG2 4502 14.858 5.000 13.534 0.5812 -0.7185 0.7684 + 271GLN CD 4503 14.825 4.892 13.718 -0.4107 -0.1794 -0.6612 + 271GLN OE1 4504 14.935 4.837 13.716 -0.2649 0.0988 -0.2680 + 271GLN NE2 4505 14.735 4.873 13.818 0.2580 0.2090 0.0168 + 271GLN HE21 4506 14.774 4.854 13.908 -0.0469 -1.9974 -0.2890 + 271GLN HE22 4507 14.638 4.896 13.809 0.8095 2.8799 1.2346 + 271GLN C 4508 14.583 4.708 13.414 -0.3180 0.0148 0.1246 + 271GLN O 4509 14.526 4.615 13.470 -0.0707 -0.0758 0.2123 + 272GLU N 4510 14.550 4.750 13.290 -0.0046 0.5004 0.2047 + 272GLU HN 4511 14.584 4.832 13.245 2.5966 -1.6749 -1.8216 + 272GLU CA 4512 14.445 4.684 13.218 0.2167 0.2970 0.0775 + 272GLU HA 4513 14.353 4.693 13.273 -0.6676 0.9182 -1.4844 + 272GLU CB 4514 14.406 4.757 13.088 -0.2143 -0.2768 -0.1190 + 272GLU HB1 4515 14.386 4.855 13.135 0.0403 -0.9567 1.4391 + 272GLU HB2 4516 14.494 4.760 13.020 0.4074 3.5083 0.8539 + 272GLU CG 4517 14.281 4.692 13.029 -0.0011 -0.5215 -0.2889 + 272GLU HG1 4518 14.210 4.686 13.114 1.1008 4.1598 0.9685 + 272GLU HG2 4519 14.306 4.592 12.987 1.4907 -0.5026 0.5482 + 272GLU CD 4520 14.224 4.785 12.923 -0.7269 -0.8755 -0.2106 + 272GLU OE1 4521 14.271 4.780 12.806 -0.1220 -0.1583 -0.0045 + 272GLU OE2 4522 14.148 4.879 12.959 0.8787 0.2133 0.3350 + 272GLU C 4523 14.462 4.538 13.196 -0.0445 0.3557 -0.5064 + 272GLU O 4524 14.372 4.456 13.214 0.6306 -0.2579 0.1290 + 273ASN N 4525 14.585 4.489 13.168 0.0561 0.2460 0.1317 + 273ASN HN 4526 14.664 4.548 13.155 0.4279 -0.4956 -1.0247 + 273ASN CA 4527 14.617 4.350 13.176 -0.1664 0.1729 -0.1601 + 273ASN HA 4528 14.552 4.294 13.111 0.3640 0.5450 -1.0200 + 273ASN CB 4529 14.762 4.322 13.132 -0.1157 -0.1941 0.2021 + 273ASN HB1 4530 14.828 4.402 13.172 0.1989 -0.7189 0.7454 + 273ASN HB2 4531 14.797 4.220 13.161 -1.5082 -0.7845 -0.1485 + 273ASN CG 4532 14.774 4.333 12.980 0.1170 0.7556 0.3002 + 273ASN OD1 4533 14.687 4.375 12.905 -0.5965 -0.1373 0.6211 + 273ASN ND2 4534 14.898 4.315 12.929 -0.2399 -0.9475 0.0391 + 273ASN HD21 4535 14.967 4.264 12.982 0.1683 1.4487 1.7804 + 273ASN HD22 4536 14.921 4.351 12.838 -0.3301 0.0740 0.4296 + 273ASN C 4537 14.601 4.284 13.309 -0.8255 0.2717 -0.2036 + 273ASN O 4538 14.552 4.171 13.321 -0.1191 -0.0155 0.0104 + 274ILE N 4539 14.647 4.351 13.415 0.3329 -0.1504 -0.4409 + 274ILE HN 4540 14.701 4.434 13.403 -2.0635 1.6077 0.9965 + 274ILE CA 4541 14.658 4.302 13.549 -0.2681 0.4499 -0.1639 + 274ILE HA 4542 14.705 4.206 13.531 -1.0259 -0.0640 0.6205 + 274ILE CB 4543 14.745 4.393 13.632 0.2274 0.1062 -0.3127 + 274ILE HB 4544 14.805 4.453 13.560 -0.3812 0.8191 -0.2225 + 274ILE CG2 4545 14.667 4.495 13.716 -0.1494 -0.0196 -0.5107 + 274ILE HG21 4546 14.733 4.573 13.759 1.5310 -1.4505 -0.4569 + 274ILE HG22 4547 14.626 4.446 13.807 -0.3371 0.9560 -0.0662 + 274ILE HG23 4548 14.585 4.542 13.659 0.5289 3.3330 1.2610 + 274ILE CG1 4549 14.846 4.314 13.717 -0.1011 0.1894 0.1746 + 274ILE HG11 4550 14.783 4.255 13.786 0.4797 1.6023 1.9286 + 274ILE HG12 4551 14.899 4.389 13.780 -0.6668 1.4431 -0.8395 + 274ILE CD 4552 14.952 4.241 13.634 0.0236 0.2626 0.2760 + 274ILE HD1 4553 15.018 4.175 13.695 -0.5000 0.2378 0.8155 + 274ILE HD2 4554 14.904 4.169 13.565 -1.0412 1.4758 -0.2590 + 274ILE HD3 4555 15.022 4.311 13.583 0.9690 -0.0022 1.1975 + 274ILE C 4556 14.526 4.280 13.614 0.1487 0.2431 0.6352 + 274ILE O 4557 14.490 4.176 13.669 -0.0965 -0.3663 -0.6561 + 275LYS N 4558 14.428 4.369 13.590 -0.0191 -0.1121 0.0165 + 275LYS HN 4559 14.449 4.451 13.538 -0.9970 0.7467 0.9770 + 275LYS CA 4560 14.293 4.343 13.632 -0.1017 0.4738 0.1258 + 275LYS HA 4561 14.288 4.327 13.738 -0.7830 2.1494 0.3462 + 275LYS CB 4562 14.190 4.454 13.603 -0.0019 0.5121 -0.0744 + 275LYS HB1 4563 14.086 4.416 13.617 0.6884 -1.7828 -1.0870 + 275LYS HB2 4564 14.195 4.460 13.493 1.2636 1.5803 0.0334 + 275LYS CG 4565 14.208 4.592 13.666 -0.0135 0.1942 0.6389 + 275LYS HG1 4566 14.309 4.602 13.711 0.1655 0.4016 0.1855 + 275LYS HG2 4567 14.131 4.620 13.740 1.2577 1.7512 1.3847 + 275LYS CD 4568 14.208 4.686 13.545 -0.6254 -0.4426 0.1475 + 275LYS HD1 4569 14.112 4.691 13.490 -1.0621 1.1291 1.0757 + 275LYS HD2 4570 14.287 4.661 13.470 -1.7083 -0.1077 -1.1198 + 275LYS CE 4571 14.234 4.831 13.585 -0.2383 -0.4850 0.0486 + 275LYS HE1 4572 14.294 4.822 13.678 0.4222 -0.9759 -0.4302 + 275LYS HE2 4573 14.291 4.889 13.509 0.6539 -0.3131 0.8430 + 275LYS NZ 4574 14.110 4.901 13.623 0.0342 -0.2972 0.5665 + 275LYS HZ1 4575 14.082 4.871 13.719 -0.0943 -0.3435 0.5181 + 275LYS HZ2 4576 14.028 4.892 13.559 -1.0869 -0.6615 2.0289 + 275LYS HZ3 4577 14.125 5.003 13.639 -1.6424 0.1010 -0.2458 + 275LYS C 4578 14.230 4.221 13.574 -0.4777 0.8845 -0.3165 + 275LYS O 4579 14.159 4.141 13.634 0.5408 0.6448 0.5546 + 276GLU N 4580 14.258 4.204 13.444 -0.1632 0.4811 -0.1997 + 276GLU HN 4581 14.294 4.281 13.391 2.3558 -1.0488 -0.7589 + 276GLU CA 4582 14.227 4.086 13.370 0.1669 0.0681 0.3271 + 276GLU HA 4583 14.134 4.052 13.411 0.5818 0.3390 1.4871 + 276GLU CB 4584 14.204 4.123 13.223 0.0698 -0.6206 0.1603 + 276GLU HB1 4585 14.290 4.187 13.195 0.2844 -1.5614 -1.3594 + 276GLU HB2 4586 14.216 4.035 13.156 0.1944 0.7733 -1.6567 + 276GLU CG 4587 14.065 4.185 13.200 0.3345 -0.1813 -0.2165 + 276GLU HG1 4588 14.066 4.252 13.111 -0.2888 0.2882 0.1405 + 276GLU HG2 4589 14.030 4.248 13.284 -2.3295 -1.1362 -0.6090 + 276GLU CD 4590 13.961 4.079 13.165 -0.1726 0.2683 -0.0516 + 276GLU OE1 4591 13.944 3.976 13.234 0.5796 0.2199 0.0666 + 276GLU OE2 4592 13.903 4.103 13.055 -0.2802 0.2961 0.0149 + 276GLU C 4593 14.327 3.975 13.382 0.2861 0.1802 0.3671 + 276GLU O 4594 14.318 3.878 13.307 0.7860 0.3530 0.0825 + 277LYS N 4595 14.424 3.984 13.474 0.3656 -0.3780 0.3354 + 277LYS HN 4596 14.454 4.074 13.503 -0.2503 -0.5007 1.3689 + 277LYS CA 4597 14.478 3.861 13.525 0.6537 -0.3624 0.0561 + 277LYS HA 4598 14.474 3.785 13.448 -3.4670 -1.1606 1.0126 + 277LYS CB 4599 14.622 3.870 13.577 0.5904 0.5551 0.0918 + 277LYS HB1 4600 14.673 3.927 13.497 -0.9652 1.2360 -0.4099 + 277LYS HB2 4601 14.626 3.932 13.670 -0.0925 1.1126 -0.2548 + 277LYS CG 4602 14.684 3.730 13.588 0.2153 0.3520 -0.4485 + 277LYS HG1 4603 14.752 3.714 13.502 0.9760 -0.3268 0.2858 + 277LYS HG2 4604 14.603 3.654 13.580 -0.2402 0.6869 0.9418 + 277LYS CD 4605 14.770 3.705 13.712 -0.0773 0.2262 -0.2638 + 277LYS HD1 4606 14.799 3.598 13.717 1.5523 0.6206 -1.2773 + 277LYS HD2 4607 14.868 3.756 13.719 -0.0443 0.0203 0.7199 + 277LYS CE 4608 14.707 3.728 13.849 0.0565 0.1046 -0.1852 + 277LYS HE1 4609 14.783 3.705 13.927 -0.8260 -2.0251 0.0457 + 277LYS HE2 4610 14.693 3.837 13.867 0.0402 -0.1710 1.5281 + 277LYS NZ 4611 14.583 3.652 13.874 0.3766 -0.2511 0.3704 + 277LYS HZ1 4612 14.542 3.692 13.961 -2.2588 -0.7021 -0.6434 + 277LYS HZ2 4613 14.514 3.660 13.797 1.9308 -0.8860 -1.0605 + 277LYS HZ3 4614 14.608 3.553 13.894 -0.3891 -0.3332 0.9916 + 277LYS C 4615 14.385 3.816 13.632 0.2663 -0.2510 -0.2449 + 277LYS O 4616 14.380 3.695 13.657 0.2132 -0.1268 0.3559 + 278GLU N 4617 14.322 3.908 13.707 0.5494 -0.0766 -0.2154 + 278GLU HN 4618 14.321 3.998 13.664 0.8673 0.5356 1.0405 + 278GLU CA 4619 14.268 3.876 13.835 0.3921 0.2489 -0.1968 + 278GLU HA 4620 14.331 3.797 13.875 0.8166 0.2799 -0.7982 + 278GLU CB 4621 14.273 3.995 13.932 0.1912 -0.0778 0.2170 + 278GLU HB1 4622 14.188 4.066 13.917 -1.0771 -1.1996 1.9653 + 278GLU HB2 4623 14.365 4.049 13.901 -0.1692 0.0352 -0.6518 + 278GLU CG 4624 14.284 3.948 14.077 0.0893 -0.2403 0.1706 + 278GLU HG1 4625 14.182 3.931 14.117 0.6098 0.5837 1.8692 + 278GLU HG2 4626 14.331 4.028 14.138 0.3961 1.5320 -2.3745 + 278GLU CD 4627 14.370 3.825 14.103 0.0477 -0.1930 0.5446 + 278GLU OE1 4628 14.487 3.810 14.058 -0.3495 -0.4096 -0.4133 + 278GLU OE2 4629 14.308 3.729 14.156 -0.3982 0.0766 0.5065 + 278GLU C 4630 14.135 3.810 13.829 0.2345 0.5272 0.2944 + 278GLU O 4631 14.119 3.695 13.871 0.4365 0.1884 -0.5760 + 279ARG N 4632 14.036 3.872 13.761 0.2023 -0.2458 -0.3791 + 279ARG HN 4633 14.054 3.957 13.712 0.8127 -0.3766 -0.3812 + 279ARG CA 4634 13.906 3.818 13.740 -0.1567 0.3349 0.3308 + 279ARG HA 4635 13.885 3.766 13.832 -3.1399 0.1211 -0.4551 + 279ARG CB 4636 13.793 3.918 13.711 -0.5174 -0.2157 -0.1631 + 279ARG HB1 4637 13.846 4.000 13.658 -2.8946 0.2366 -1.8515 + 279ARG HB2 4638 13.711 3.873 13.651 -1.2736 0.5261 0.3125 + 279ARG CG 4639 13.728 3.970 13.840 0.0139 0.2523 -0.0832 + 279ARG HG1 4640 13.652 4.045 13.812 -1.4924 -1.4749 -0.6152 + 279ARG HG2 4641 13.806 4.022 13.900 -1.2148 2.8010 -0.6846 + 279ARG CD 4642 13.664 3.860 13.926 -0.2196 0.1907 -0.3342 + 279ARG HD1 4643 13.560 3.849 13.887 0.1327 -1.5520 -0.7578 + 279ARG HD2 4644 13.714 3.764 13.905 2.6700 1.8441 -1.0681 + 279ARG NE 4645 13.668 3.874 14.074 -0.3355 -0.3136 -0.2841 + 279ARG HE 4646 13.595 3.928 14.115 -1.2084 -1.6228 -0.1297 + 279ARG CZ 4647 13.727 3.786 14.160 -0.6509 -0.0123 0.2463 + 279ARG NH1 4648 13.841 3.713 14.145 -1.0922 -0.7280 0.2905 + 279ARG HH11 4649 13.914 3.751 14.087 -2.3252 1.4670 0.1925 + 279ARG HH12 4650 13.874 3.665 14.226 0.0262 1.0989 0.9102 + 279ARG NH2 4651 13.690 3.785 14.291 -0.4237 0.4147 0.3141 + 279ARG HH21 4652 13.624 3.858 14.310 -0.2264 0.6899 -0.0713 + 279ARG HH22 4653 13.745 3.742 14.363 0.5344 1.3314 0.1255 + 279ARG C 4654 13.904 3.695 13.655 0.5695 0.3498 0.2932 + 279ARG O 4655 13.831 3.601 13.685 0.2854 0.5646 0.2699 + 280LEU N 4656 13.997 3.700 13.557 0.4758 0.0797 0.1985 + 280LEU HN 4657 14.052 3.780 13.534 1.1748 -0.4971 -0.1438 + 280LEU CA 4658 14.033 3.587 13.477 0.4804 0.0954 0.1755 + 280LEU HA 4659 13.937 3.554 13.438 0.6271 -0.4440 0.2742 + 280LEU CB 4660 14.145 3.636 13.385 0.3356 0.5501 0.2466 + 280LEU HB1 4661 14.238 3.669 13.435 1.3243 1.1452 -1.9367 + 280LEU HB2 4662 14.106 3.735 13.352 4.0231 1.3286 -1.9705 + 280LEU CG 4663 14.181 3.547 13.264 -0.0640 0.4720 0.1854 + 280LEU HG 4664 14.211 3.621 13.186 -1.6227 0.8457 -0.0716 + 280LEU CD1 4665 14.306 3.467 13.302 -0.5079 -0.7681 -0.9482 + 280LEU HD11 4666 14.377 3.544 13.339 -1.2985 -0.1101 -0.7907 + 280LEU HD12 4667 14.285 3.394 13.384 1.0153 0.9471 0.9752 + 280LEU HD13 4668 14.347 3.408 13.218 0.0327 -1.7820 0.0169 + 280LEU CD2 4669 14.068 3.451 13.222 0.0361 0.6219 -0.4256 + 280LEU HD21 4670 14.099 3.395 13.132 0.8246 -1.3918 1.0994 + 280LEU HD22 4671 13.973 3.505 13.203 -1.1131 -0.7572 1.4410 + 280LEU HD23 4672 14.047 3.375 13.300 0.7286 1.2541 0.3758 + 280LEU C 4673 14.069 3.466 13.556 -0.1193 0.2070 0.6232 + 280LEU O 4674 14.020 3.358 13.524 -0.0778 0.6711 -1.0388 + 281LYS N 4675 14.152 3.479 13.661 0.3299 -0.1975 0.3222 + 281LYS HN 4676 14.195 3.568 13.674 2.2603 -1.3053 1.4626 + 281LYS CA 4677 14.191 3.368 13.742 0.4313 -0.6607 -0.3698 + 281LYS HA 4678 14.226 3.294 13.671 -1.0314 0.9652 -2.8232 + 281LYS CB 4679 14.307 3.387 13.841 0.0105 0.2798 -0.0584 + 281LYS HB1 4680 14.284 3.468 13.914 -0.0519 1.2637 -1.1741 + 281LYS HB2 4681 14.384 3.434 13.776 0.0662 -0.6101 -0.6405 + 281LYS CG 4682 14.359 3.259 13.905 0.1278 0.2200 -0.2769 + 281LYS HG1 4683 14.346 3.167 13.845 1.7663 0.3990 -0.9117 + 281LYS HG2 4684 14.469 3.272 13.910 0.3403 -1.5241 -0.3177 + 281LYS CD 4685 14.303 3.233 14.045 0.0423 -0.3545 -0.4148 + 281LYS HD1 4686 14.368 3.274 14.125 -0.8392 -1.3226 0.8114 + 281LYS HD2 4687 14.207 3.288 14.051 0.5839 0.4938 0.7917 + 281LYS CE 4688 14.264 3.091 14.088 0.1583 -0.4188 -0.5119 + 281LYS HE1 4689 14.187 3.090 14.168 1.2943 1.7428 0.6401 + 281LYS HE2 4690 14.219 3.025 14.012 -0.6766 -0.7788 0.2936 + 281LYS NZ 4691 14.380 3.015 14.141 -0.1612 -0.3536 0.2911 + 281LYS HZ1 4692 14.403 3.036 14.240 0.7554 2.4671 -0.5190 + 281LYS HZ2 4693 14.462 3.024 14.078 -1.2061 1.3387 -0.8254 + 281LYS HZ3 4694 14.356 2.913 14.141 0.6456 -0.5472 -1.8687 + 281LYS C 4695 14.082 3.299 13.816 -0.0039 0.0487 -0.3361 + 281LYS O 4696 14.078 3.177 13.828 0.4939 0.0606 -0.0361 + 282GLU N 4697 13.983 3.373 13.869 -0.1655 -0.2345 -0.2467 + 282GLU HN 4698 13.995 3.472 13.874 -1.3263 -0.1681 1.2596 + 282GLU CA 4699 13.865 3.315 13.924 -0.1837 -0.0013 -0.0200 + 282GLU HA 4700 13.896 3.231 13.984 3.0941 -0.1606 -1.9209 + 282GLU CB 4701 13.789 3.412 14.016 -0.3640 0.6903 -0.9029 + 282GLU HB1 4702 13.740 3.484 13.947 0.1628 -1.1973 -3.2267 + 282GLU HB2 4703 13.873 3.462 14.068 0.4388 -0.5295 -1.0346 + 282GLU CG 4704 13.686 3.344 14.106 0.4106 0.4218 -0.2214 + 282GLU HG1 4705 13.602 3.297 14.051 -0.4849 1.3106 0.3915 + 282GLU HG2 4706 13.641 3.401 14.190 -0.0984 -2.0586 1.1968 + 282GLU CD 4707 13.747 3.227 14.182 -0.3190 0.0622 -0.1970 + 282GLU OE1 4708 13.847 3.250 14.255 -0.3272 -0.1628 -0.1021 + 282GLU OE2 4709 13.708 3.109 14.158 0.4941 -0.1956 -0.2533 + 282GLU C 4710 13.776 3.259 13.818 0.0624 -0.4549 0.0070 + 282GLU O 4711 13.737 3.144 13.837 -0.4201 -0.3446 -0.3089 + 283GLU N 4712 13.755 3.320 13.700 0.1364 -0.6818 -0.1288 + 283GLU HN 4713 13.806 3.404 13.682 1.2435 -1.0899 1.1642 + 283GLU CA 4714 13.682 3.271 13.587 -0.1945 -0.1193 -0.1578 + 283GLU HA 4715 13.577 3.279 13.610 -0.2979 -2.0749 0.0854 + 283GLU CB 4716 13.696 3.365 13.467 0.4319 -0.2310 -0.1741 + 283GLU HB1 4717 13.798 3.407 13.453 1.3702 -1.8023 2.0843 + 283GLU HB2 4718 13.677 3.306 13.375 -1.2876 -0.4719 0.3321 + 283GLU CG 4719 13.592 3.477 13.459 0.7723 0.0883 -0.1179 + 283GLU HG1 4720 13.618 3.558 13.531 -3.5141 -0.2470 1.8033 + 283GLU HG2 4721 13.491 3.437 13.480 0.5857 0.3123 -0.5795 + 283GLU CD 4722 13.590 3.533 13.317 0.4522 -0.6441 -0.4001 + 283GLU OE1 4723 13.531 3.461 13.232 -0.8107 -0.0998 0.0070 + 283GLU OE2 4724 13.655 3.635 13.283 -0.5398 -0.0381 -0.4952 + 283GLU C 4725 13.705 3.129 13.546 -0.1545 -0.1892 0.1005 + 283GLU O 4726 13.612 3.048 13.539 0.0315 -0.4130 0.2235 + 284ILE N 4727 13.833 3.095 13.524 -0.2948 -0.4034 -0.4028 + 284ILE HN 4728 13.902 3.162 13.549 -0.4796 -0.6471 0.7540 + 284ILE CA 4729 13.882 2.968 13.480 -0.2869 -0.4555 -0.2374 + 284ILE HA 4730 13.822 2.945 13.394 -2.1626 0.9964 0.6710 + 284ILE CB 4731 14.029 2.974 13.452 -0.1829 0.1541 0.4202 + 284ILE HB 4732 14.052 3.049 13.373 -0.3526 -0.0119 0.2191 + 284ILE CG2 4733 14.114 3.028 13.568 0.3475 -0.1378 0.1697 + 284ILE HG21 4734 14.090 3.132 13.598 -2.2038 -0.0281 -2.1818 + 284ILE HG22 4735 14.116 2.967 13.661 -0.8876 -0.3686 0.0488 + 284ILE HG23 4736 14.213 3.036 13.520 -0.6875 -0.7884 -2.0693 + 284ILE CG1 4737 14.075 2.838 13.397 -0.4283 0.1548 0.2152 + 284ILE HG11 4738 13.985 2.778 13.376 -1.1644 0.1539 3.3308 + 284ILE HG12 4739 14.129 2.851 13.300 -1.2320 -0.2067 -0.2826 + 284ILE CD 4740 14.166 2.755 13.487 -0.1278 0.0539 -0.1785 + 284ILE HD1 4741 14.193 2.658 13.441 0.1375 0.9448 -1.8909 + 284ILE HD2 4742 14.126 2.734 13.589 -0.2744 -0.6579 -0.3820 + 284ILE HD3 4743 14.259 2.813 13.508 0.8210 -1.6456 0.3208 + 284ILE C 4744 13.843 2.853 13.568 -0.3885 0.0162 0.3208 + 284ILE O 4745 13.796 2.749 13.523 -0.0864 -0.2043 0.5298 + 285ASP N 4746 13.858 2.871 13.700 -0.1429 0.0899 0.2939 + 285ASP HN 4747 13.910 2.949 13.735 2.0788 -1.1917 -0.1091 + 285ASP CA 4748 13.834 2.765 13.793 -0.3363 0.1181 0.2712 + 285ASP HA 4749 13.834 2.669 13.742 -4.9103 -0.1421 0.6927 + 285ASP CB 4750 13.944 2.789 13.897 0.3561 0.0331 -0.4463 + 285ASP HB1 4751 14.037 2.815 13.842 0.8426 -1.2858 -0.2469 + 285ASP HB2 4752 13.923 2.872 13.966 -0.0774 -0.5046 0.0713 + 285ASP CG 4753 13.963 2.656 13.968 -0.3128 0.1362 -0.0689 + 285ASP OD1 4754 13.879 2.622 14.056 -0.0529 0.4338 0.2877 + 285ASP OD2 4755 14.062 2.582 13.942 -0.1731 0.2206 0.2138 + 285ASP C 4756 13.699 2.763 13.857 -0.4749 0.1584 -0.0128 + 285ASP O 4757 13.646 2.657 13.891 0.1017 -0.1462 -0.0357 + 286PHE N 4758 13.625 2.874 13.857 0.5508 0.8438 0.3290 + 286PHE HN 4759 13.676 2.960 13.851 -0.0970 1.4663 3.3561 + 286PHE CA 4760 13.488 2.881 13.897 0.3575 0.0960 -0.2244 + 286PHE HA 4761 13.476 2.839 13.996 -1.7165 -0.2220 -0.5994 + 286PHE CB 4762 13.447 3.029 13.892 0.4239 0.1369 0.4568 + 286PHE HB1 4763 13.529 3.081 13.945 0.0488 2.0064 -0.7776 + 286PHE HB2 4764 13.446 3.070 13.789 1.0215 -1.1772 -0.0685 + 286PHE CG 4765 13.321 3.061 13.965 0.0207 -0.7827 0.1774 + 286PHE CD1 4766 13.313 3.130 14.084 -0.1142 -0.1641 -0.1772 + 286PHE HD1 4767 13.406 3.162 14.129 -0.9077 0.1277 1.2394 + 286PHE CE1 4768 13.191 3.168 14.133 0.1051 0.0801 0.1668 + 286PHE HE1 4769 13.193 3.226 14.225 0.1724 -0.6985 0.6564 + 286PHE CZ 4770 13.076 3.149 14.061 0.4753 0.1718 -0.4387 + 286PHE HZ 4771 12.988 3.197 14.101 1.1815 1.5031 -0.4895 + 286PHE CD2 4772 13.204 3.032 13.899 0.1062 -0.1400 -0.2308 + 286PHE HD2 4773 13.201 2.970 13.811 2.0174 -1.2280 0.4641 + 286PHE CE2 4774 13.084 3.086 13.939 0.0709 -0.1512 -0.2963 + 286PHE HE2 4775 12.992 3.062 13.887 0.2915 -0.5054 -0.5124 + 286PHE C 4776 13.403 2.790 13.814 0.4380 -0.2890 0.1104 + 286PHE O 4777 13.331 2.699 13.854 0.4350 -0.3209 0.0290 + 287LEU N 4778 13.435 2.799 13.684 -0.3436 0.0373 -0.0599 + 287LEU HN 4779 13.494 2.871 13.649 0.2054 -0.2827 0.2207 + 287LEU CA 4780 13.365 2.717 13.589 -0.1543 -0.0175 -0.1479 + 287LEU HA 4781 13.276 2.677 13.633 -1.1332 -0.1328 -2.2243 + 287LEU CB 4782 13.306 2.797 13.472 0.1401 0.6013 0.1203 + 287LEU HB1 4783 13.255 2.720 13.411 -0.5608 0.8344 0.4252 + 287LEU HB2 4784 13.378 2.855 13.410 -0.2933 -1.1777 -2.0186 + 287LEU CG 4785 13.187 2.883 13.517 -0.5917 -0.2522 -0.1814 + 287LEU HG 4786 13.226 2.964 13.583 0.7634 -0.2112 -1.0277 + 287LEU CD1 4787 13.123 2.941 13.390 -0.1823 -0.2131 -0.3732 + 287LEU HD11 4788 13.204 2.991 13.332 2.7644 -1.0701 3.0005 + 287LEU HD12 4789 13.055 3.024 13.418 -0.0662 -0.4623 0.6395 + 287LEU HD13 4790 13.072 2.862 13.331 0.2206 0.2159 -1.3010 + 287LEU CD2 4791 13.073 2.808 13.588 0.1474 -0.8168 0.3948 + 287LEU HD21 4792 13.112 2.767 13.684 -0.5239 -1.9231 0.1968 + 287LEU HD22 4793 13.036 2.730 13.518 -0.5276 0.6462 -0.8668 + 287LEU HD23 4794 12.997 2.883 13.621 0.5506 -1.0418 1.8823 + 287LEU C 4795 13.435 2.594 13.542 0.1718 0.2680 -0.4157 + 287LEU O 4796 13.408 2.534 13.438 0.0696 -0.1737 -0.1345 + 288GLN N 4797 13.521 2.541 13.631 -0.1656 -0.3096 -0.4211 + 288GLN HN 4798 13.548 2.600 13.706 -1.6825 0.5705 -0.5831 + 288GLN CA 4799 13.528 2.398 13.631 -0.1368 -0.3065 -0.2037 + 288GLN HA 4800 13.460 2.345 13.566 1.5474 -1.4763 -1.0438 + 288GLN CB 4801 13.668 2.344 13.596 -0.1417 -0.4596 0.0272 + 288GLN HB1 4802 13.699 2.249 13.644 0.4193 0.3544 1.2397 + 288GLN HB2 4803 13.741 2.422 13.625 -1.1727 0.0125 1.3519 + 288GLN CG 4804 13.678 2.318 13.445 -0.2734 -0.0292 -0.0630 + 288GLN HG1 4805 13.646 2.417 13.407 -2.1477 -0.8624 -0.6867 + 288GLN HG2 4806 13.784 2.302 13.416 0.1774 0.2561 1.4226 + 288GLN CD 4807 13.588 2.203 13.402 -0.2896 0.0723 -0.2826 + 288GLN OE1 4808 13.627 2.087 13.417 -0.5916 -0.0677 -0.5701 + 288GLN NE2 4809 13.468 2.231 13.343 -0.2013 0.0599 -0.4704 + 288GLN HE21 4810 13.428 2.321 13.356 -2.1198 -0.5832 -1.8931 + 288GLN HE22 4811 13.411 2.153 13.316 -0.3898 -0.3424 1.0739 + 288GLN C 4812 13.472 2.333 13.753 0.3543 -0.2183 0.0733 + 288GLN O 4813 13.429 2.218 13.742 0.2937 -0.1932 0.0649 + 289GLY N 4814 13.447 2.410 13.861 0.0094 0.2425 -0.3358 + 289GLY HN 4815 13.473 2.506 13.861 0.0142 0.2446 3.1287 + 289GLY CA 4816 13.392 2.361 13.984 0.2587 -0.5079 -0.5250 + 289GLY HA1 4817 13.444 2.270 14.006 -0.1802 -0.3144 1.3010 + 289GLY HA2 4818 13.406 2.445 14.050 -1.1247 -1.6872 1.2580 + 289GLY C 4819 13.247 2.333 13.965 0.1518 -0.1430 -0.1994 + 289GLY O 4820 13.201 2.224 13.998 -0.1566 0.1733 0.4098 + 290TYR N 4821 13.166 2.425 13.910 -0.0716 -0.0756 0.2353 + 290TYR HN 4822 13.203 2.513 13.880 2.0940 -1.6009 -1.6582 + 290TYR CA 4823 13.026 2.405 13.891 -0.0072 -0.2302 -0.0840 + 290TYR HA 4824 12.994 2.323 13.954 2.5531 -0.8073 0.4488 + 290TYR CB 4825 12.942 2.520 13.951 0.4023 -0.0440 0.1191 + 290TYR HB1 4826 12.956 2.618 13.902 -2.3428 0.7008 0.8392 + 290TYR HB2 4827 12.835 2.502 13.928 0.2117 0.2184 0.7928 + 290TYR CG 4828 12.958 2.529 14.099 0.1867 0.0233 0.1370 + 290TYR CD1 4829 12.886 2.445 14.179 -0.0743 0.3800 0.2757 + 290TYR HD1 4830 12.808 2.377 14.147 0.1913 -0.5892 1.6621 + 290TYR CE1 4831 12.896 2.462 14.315 -0.2101 -0.8433 0.4323 + 290TYR HE1 4832 12.838 2.402 14.383 -1.0562 -0.2940 0.1855 + 290TYR CZ 4833 12.986 2.553 14.366 -0.7719 -0.1876 0.2731 + 290TYR OH 4834 13.008 2.573 14.504 0.0311 -0.3857 0.1666 + 290TYR HH 4835 13.072 2.645 14.511 -0.8248 0.5792 -1.9189 + 290TYR CD2 4836 13.042 2.628 14.145 0.1141 0.0308 0.2642 + 290TYR HD2 4837 13.094 2.699 14.083 -1.7740 2.0702 1.0529 + 290TYR CE2 4838 13.056 2.636 14.282 -0.9276 0.0414 0.3757 + 290TYR HE2 4839 13.107 2.721 14.324 0.3756 -0.7164 0.3483 + 290TYR C 4840 12.985 2.367 13.753 0.5390 0.8481 -0.5484 + 290TYR O 4841 12.865 2.357 13.729 0.4733 0.0030 0.0923 + 291MET N 4842 13.085 2.339 13.667 0.8087 0.7296 -0.1975 + 291MET HN 4843 13.180 2.359 13.688 1.2265 0.8318 -2.1507 + 291MET CA 4844 13.066 2.265 13.545 -0.2024 0.2239 0.2619 + 291MET HA 4845 12.964 2.270 13.511 -0.9685 -0.8583 2.3481 + 291MET CB 4846 13.155 2.339 13.444 -0.3240 0.0728 0.0399 + 291MET HB1 4847 13.256 2.368 13.482 -1.0216 0.9060 1.2422 + 291MET HB2 4848 13.175 2.266 13.362 -0.6379 0.4052 -0.3241 + 291MET CG 4849 13.088 2.462 13.383 -0.4093 0.1984 0.3905 + 291MET HG1 4850 13.046 2.524 13.465 -0.5860 -0.3715 0.7295 + 291MET HG2 4851 13.161 2.524 13.328 -1.0917 0.1426 -0.5765 + 291MET SD 4852 12.953 2.412 13.271 0.1827 -0.5203 -0.0012 + 291MET CE 4853 13.065 2.373 13.133 -0.1512 -0.0742 -0.4063 + 291MET HE1 4854 13.103 2.269 13.146 -2.7826 -1.3857 -3.2653 + 291MET HE2 4855 13.147 2.448 13.130 -2.3778 2.3251 -0.9756 + 291MET HE3 4856 13.015 2.388 13.035 -0.6759 -2.1018 -0.4617 + 291MET C 4857 13.100 2.121 13.562 0.1925 0.2811 -0.0227 + 291MET O 4858 13.112 2.041 13.469 0.2162 0.4480 -0.1587 + 292ASN N 4859 13.125 2.078 13.687 0.3218 -0.6298 -0.3595 + 292ASN HN 4860 13.124 2.150 13.756 -1.4764 -2.0295 1.0748 + 292ASN CA 4861 13.132 1.943 13.731 0.0178 -0.5776 -0.1442 + 292ASN HA 4862 13.130 1.877 13.645 -1.2230 -1.1545 0.3390 + 292ASN CB 4863 13.255 1.933 13.823 -0.0081 0.3100 -0.0134 + 292ASN HB1 4864 13.252 1.863 13.909 0.7093 1.6923 1.1535 + 292ASN HB2 4865 13.286 2.035 13.856 0.3180 0.3008 -0.2933 + 292ASN CG 4866 13.368 1.891 13.730 -0.4433 0.2071 -0.4984 + 292ASN OD1 4867 13.340 1.815 13.637 0.1084 -0.2505 -0.2859 + 292ASN ND2 4868 13.494 1.936 13.753 -0.6158 0.2281 0.4101 + 292ASN HD21 4869 13.566 1.892 13.699 0.0905 1.7127 0.1272 + 292ASN HD22 4870 13.516 2.020 13.804 -0.5854 0.5024 -0.0563 + 292ASN C 4871 13.007 1.917 13.808 0.0881 0.0026 0.1454 + 292ASN O 4872 12.990 1.819 13.879 -0.0513 0.0724 0.2115 + 293MET N 4873 12.902 1.997 13.781 0.0899 0.0146 0.1393 + 293MET HN 4874 12.925 2.064 13.712 -0.4575 0.1245 0.0708 + 293MET CA 4875 12.773 1.986 13.843 -0.2298 0.5636 -0.4211 + 293MET HA 4876 12.771 1.890 13.892 0.3941 1.5053 1.4612 + 293MET CB 4877 12.731 2.090 13.948 -0.1058 0.0305 0.1522 + 293MET HB1 4878 12.809 2.084 14.027 0.6987 2.0705 -0.4605 + 293MET HB2 4879 12.727 2.195 13.911 -0.5791 -0.3503 -0.8920 + 293MET CG 4880 12.595 2.058 14.008 -0.1433 -0.1473 -0.0080 + 293MET HG1 4881 12.586 2.136 14.087 0.7153 -0.3507 0.2869 + 293MET HG2 4882 12.516 2.067 13.930 -0.6492 1.4625 0.7065 + 293MET SD 4883 12.579 1.890 14.076 0.0485 -0.2627 -0.2489 + 293MET CE 4884 12.698 1.894 14.214 -0.3769 -0.6686 0.1333 + 293MET HE1 4885 12.804 1.902 14.182 -0.3913 -0.5591 0.0851 + 293MET HE2 4886 12.691 1.797 14.267 -2.3246 -0.6171 -0.0397 + 293MET HE3 4887 12.690 1.973 14.292 0.0995 -0.5286 0.0342 + 293MET C 4888 12.674 1.990 13.731 -0.8676 0.1893 0.1323 + 293MET O 4889 12.613 1.889 13.701 -0.0013 -0.2390 -0.1909 + 294GLY N 4890 12.665 2.100 13.654 -0.0854 -0.0472 -0.2953 + 294GLY HN 4891 12.718 2.182 13.674 0.3165 -0.6094 0.9384 + 294GLY CA 4892 12.606 2.085 13.524 0.0422 0.0531 -0.3657 + 294GLY HA1 4893 12.531 2.007 13.520 1.4477 -1.3475 0.6691 + 294GLY HA2 4894 12.566 2.184 13.509 0.7606 0.3931 -0.0202 + 294GLY C 4895 12.713 2.045 13.429 0.1972 0.0577 -0.1952 + 294GLY O 4896 12.778 2.132 13.373 0.4313 -0.0575 -0.0977 + 295LYS N 4897 12.736 1.915 13.399 -0.2620 -0.0551 -0.0468 + 295LYS HN 4898 12.673 1.849 13.438 -0.7772 -0.0123 -0.8231 + 295LYS CA 4899 12.843 1.872 13.315 -0.1583 -0.0817 0.0892 + 295LYS HA 4900 12.933 1.911 13.360 -0.2969 -0.8422 1.0024 + 295LYS CB 4901 12.851 1.722 13.286 -0.1765 -0.1190 0.2831 + 295LYS HB1 4902 12.854 1.670 13.384 -1.3875 -0.6335 0.0485 + 295LYS HB2 4903 12.754 1.688 13.244 0.2326 -1.3283 0.3190 + 295LYS CG 4904 12.959 1.675 13.188 -0.2737 0.3405 -0.0436 + 295LYS HG1 4905 13.056 1.724 13.212 -0.9455 2.1259 -1.0017 + 295LYS HG2 4906 12.938 1.707 13.084 -1.2435 -1.2612 -0.3337 + 295LYS CD 4907 12.979 1.524 13.181 -0.3834 0.3357 -0.2500 + 295LYS HD1 4908 13.072 1.502 13.124 0.3478 -0.0681 1.0923 + 295LYS HD2 4909 12.893 1.472 13.133 -1.2757 0.5052 1.1765 + 295LYS CE 4910 13.008 1.465 13.319 -0.5545 0.4242 -0.1742 + 295LYS HE1 4911 13.096 1.514 13.365 -1.6086 1.5851 0.6167 + 295LYS HE2 4912 12.918 1.482 13.382 -1.0529 0.2539 -0.8365 + 295LYS NZ 4913 13.022 1.317 13.323 0.2384 0.5026 -0.0110 + 295LYS HZ1 4914 12.987 1.278 13.234 0.2754 -0.9187 0.6025 + 295LYS HZ2 4915 12.969 1.291 13.409 0.1132 1.1859 0.1306 + 295LYS HZ3 4916 13.123 1.295 13.320 0.0073 -0.2030 -2.4236 + 295LYS C 4917 12.848 1.940 13.182 -0.0539 -0.5380 -0.1397 + 295LYS O 4918 12.947 2.002 13.144 0.1675 -0.4229 0.6311 + 296SER N 4919 12.739 1.946 13.104 -0.3855 0.1344 0.3631 + 296SER HN 4920 12.659 1.897 13.139 -1.5467 1.7402 -0.0760 + 296SER CA 4921 12.736 2.010 12.976 -0.2900 0.1348 0.3611 + 296SER HA 4922 12.816 1.974 12.913 0.3472 4.7502 -1.5268 + 296SER CB 4923 12.615 1.972 12.890 -0.0329 -0.0675 0.0767 + 296SER HB1 4924 12.522 2.006 12.940 -0.8291 0.3710 -1.7042 + 296SER HB2 4925 12.596 1.864 12.869 -1.0872 -0.2218 1.7676 + 296SER OG 4926 12.622 2.038 12.764 -0.4167 -0.0430 0.0661 + 296SER HG1 4927 12.684 1.988 12.710 -1.4709 0.5488 -1.6591 + 296SER C 4928 12.754 2.158 12.982 -0.1856 0.1355 -0.0492 + 296SER O 4929 12.821 2.221 12.900 -0.1048 -0.1674 -0.2232 + 297ASN N 4930 12.690 2.220 13.082 -0.2307 -0.6861 0.4163 + 297ASN HN 4931 12.647 2.174 13.160 -2.4509 -0.3749 -0.6113 + 297ASN CA 4932 12.666 2.361 13.082 -0.3888 -0.7177 -0.3633 + 297ASN HA 4933 12.753 2.419 13.054 0.0096 0.5331 3.4868 + 297ASN CB 4934 12.559 2.389 12.974 0.0121 0.4798 -0.4467 + 297ASN HB1 4935 12.565 2.499 12.959 -1.3091 0.6794 0.4894 + 297ASN HB2 4936 12.590 2.335 12.882 1.3755 0.1680 0.1847 + 297ASN CG 4937 12.418 2.343 13.009 0.1899 0.4568 0.2542 + 297ASN OD1 4938 12.390 2.242 13.072 0.9335 0.1250 0.0496 + 297ASN ND2 4939 12.321 2.422 12.955 0.4087 0.5161 -0.0616 + 297ASN HD21 4940 12.332 2.483 12.877 -0.7972 -1.2877 -1.6612 + 297ASN HD22 4941 12.226 2.406 12.984 -0.5682 1.5352 -2.7379 + 297ASN C 4942 12.615 2.392 13.218 0.0746 -0.2201 -0.3055 + 297ASN O 4943 12.565 2.308 13.293 0.1124 0.1263 0.1137 + 298ILE N 4944 12.614 2.524 13.244 -0.1016 -0.3525 0.3521 + 298ILE HN 4945 12.638 2.593 13.177 2.8237 -0.1247 1.6212 + 298ILE CA 4946 12.543 2.571 13.359 -0.0212 0.1721 0.1808 + 298ILE HA 4947 12.488 2.482 13.387 0.2793 -1.1485 -3.3621 + 298ILE CB 4948 12.626 2.597 13.481 0.1672 0.1751 0.0614 + 298ILE HB 4949 12.697 2.513 13.487 0.2088 0.1060 -1.3624 + 298ILE CG2 4950 12.716 2.720 13.460 0.2462 0.0651 -0.2099 + 298ILE HG21 4951 12.771 2.720 13.363 2.8966 1.6809 1.2579 + 298ILE HG22 4952 12.796 2.719 13.537 1.0977 0.3114 -1.0808 + 298ILE HG23 4953 12.660 2.815 13.472 0.5002 0.3378 -1.1785 + 298ILE CG1 4954 12.541 2.595 13.609 0.3367 0.3321 0.1759 + 298ILE HG11 4955 12.440 2.641 13.597 -1.1740 -2.5261 1.8785 + 298ILE HG12 4956 12.599 2.657 13.681 -0.1619 -0.4626 1.2718 + 298ILE CD 4957 12.527 2.456 13.670 0.0094 0.4855 0.4553 + 298ILE HD1 4958 12.484 2.380 13.600 -0.7826 -0.7508 2.2663 + 298ILE HD2 4959 12.629 2.422 13.697 0.5211 -0.3353 -2.4569 + 298ILE HD3 4960 12.480 2.461 13.770 0.2765 -1.3743 0.6934 + 298ILE C 4961 12.445 2.676 13.319 -0.0566 0.2829 0.5568 + 298ILE O 4962 12.497 2.772 13.261 0.0499 -0.1309 -0.0298 + 299PRO N 4963 12.316 2.671 13.329 -0.1154 -0.3114 -0.5741 + 299PRO CD 4964 12.246 2.543 13.332 -0.1849 -0.2423 0.6761 + 299PRO HD1 4965 12.297 2.459 13.280 -2.8976 -1.3035 -0.2631 + 299PRO HD2 4966 12.230 2.510 13.437 1.6828 0.6013 1.2245 + 299PRO CA 4967 12.222 2.777 13.307 0.2935 0.1346 -0.1514 + 299PRO HA 4968 12.234 2.819 13.208 0.8896 -0.6897 -0.4229 + 299PRO CB 4969 12.086 2.710 13.323 0.0919 0.4894 -0.3443 + 299PRO HB1 4970 12.055 2.697 13.429 -0.9453 1.8623 -0.4730 + 299PRO HB2 4971 12.005 2.768 13.274 0.5131 1.8647 0.6152 + 299PRO CG 4972 12.112 2.571 13.262 0.3723 0.4311 -0.1022 + 299PRO HG1 4973 12.130 2.586 13.153 -0.0887 0.3985 -0.1816 + 299PRO HG2 4974 12.036 2.494 13.285 0.7106 0.7146 1.9767 + 299PRO C 4975 12.231 2.890 13.404 0.1249 -0.0046 0.0233 + 299PRO O 4976 12.227 2.866 13.525 0.2914 0.2797 0.0942 + 300LEU N 4977 12.249 3.015 13.359 0.3924 -0.0714 -0.0534 + 300LEU HN 4978 12.247 3.030 13.261 -1.3315 -1.2521 -0.1941 + 300LEU CA 4979 12.261 3.128 13.446 0.1332 0.2280 -0.4142 + 300LEU HA 4980 12.279 3.095 13.547 -0.9698 0.8625 -0.0099 + 300LEU CB 4981 12.368 3.233 13.411 -0.0412 0.6079 0.2115 + 300LEU HB1 4982 12.373 3.228 13.300 2.6166 -0.7709 0.3872 + 300LEU HB2 4983 12.344 3.340 13.428 1.3567 1.2733 -1.9066 + 300LEU CG 4984 12.507 3.206 13.470 -0.2205 0.6647 0.6920 + 300LEU HG 4985 12.517 3.256 13.569 -1.0063 -1.1491 1.6831 + 300LEU CD1 4986 12.605 3.259 13.364 -0.6727 -0.0068 -0.0572 + 300LEU HD11 4987 12.603 3.194 13.274 3.5035 -1.9384 1.2433 + 300LEU HD12 4988 12.582 3.362 13.329 1.5393 0.5447 0.0974 + 300LEU HD13 4989 12.709 3.257 13.403 0.1563 0.2961 -2.2277 + 300LEU CD2 4990 12.535 3.060 13.511 -0.0852 0.3837 -0.4109 + 300LEU HD21 4991 12.501 2.996 13.427 -0.0725 0.0282 -0.1405 + 300LEU HD22 4992 12.489 3.035 13.609 -1.8119 0.6215 -1.1681 + 300LEU HD23 4993 12.646 3.052 13.515 -0.2358 -1.1470 0.7952 + 300LEU C 4994 12.133 3.204 13.453 -0.1379 -0.2307 -0.3169 + 300LEU O 4995 12.087 3.221 13.566 0.2752 0.1130 -0.2018 + 301ALA N 4996 12.078 3.251 13.339 -0.1584 -0.3937 -0.3696 + 301ALA HN 4997 12.118 3.225 13.252 -0.5092 0.5832 -0.8198 + 301ALA CA 4998 11.975 3.350 13.345 0.1811 -0.0668 0.0173 + 301ALA HA 4999 11.910 3.336 13.430 0.1300 -1.8968 -0.3045 + 301ALA CB 5000 12.039 3.490 13.353 0.1453 -0.0490 0.0015 + 301ALA HB1 5001 12.081 3.522 13.256 1.5991 -2.1438 -0.0685 + 301ALA HB2 5002 12.124 3.490 13.425 0.6998 2.3347 -0.6523 + 301ALA HB3 5003 11.970 3.570 13.388 1.4038 0.8443 0.4189 + 301ALA C 5004 11.886 3.338 13.226 0.0759 0.0108 0.0961 + 301ALA O 5005 11.933 3.298 13.120 0.2179 1.1478 -0.2813 + 302ALA N 5006 11.756 3.372 13.241 0.1951 0.8987 -0.8499 + 302ALA HN 5007 11.716 3.413 13.323 0.2761 0.9046 -0.8122 + 302ALA CA 5008 11.665 3.356 13.132 -0.2518 -0.1924 -0.2983 + 302ALA HA 5009 11.717 3.368 13.038 -1.4387 -0.4869 -0.9854 + 302ALA CB 5010 11.592 3.220 13.126 0.2861 -0.5171 0.3522 + 302ALA HB1 5011 11.533 3.195 13.216 0.5124 -0.4632 0.5203 + 302ALA HB2 5012 11.667 3.139 13.112 -0.4552 -1.4809 1.8908 + 302ALA HB3 5013 11.520 3.219 13.042 0.5053 1.5285 0.1321 + 302ALA C 5014 11.578 3.476 13.142 0.5024 0.3312 -0.0268 + 302ALA O 5015 11.554 3.532 13.249 0.2054 -0.1561 0.1663 + 303THR N 5016 11.530 3.517 13.024 -0.1213 -0.2764 0.0221 + 303THR HN 5017 11.557 3.457 12.949 1.0914 -0.4808 0.6254 + 303THR CA 5018 11.442 3.628 13.002 0.1071 -0.0545 0.2184 + 303THR HA 5019 11.401 3.657 13.097 -0.2551 0.8599 -0.2181 + 303THR CB 5020 11.511 3.742 12.933 -0.5716 0.3734 0.2559 + 303THR HB 5021 11.448 3.830 12.961 0.9273 0.3761 3.7669 + 303THR OG1 5022 11.506 3.735 12.792 0.6385 -0.1536 0.2365 + 303THR HG1 5023 11.541 3.819 12.762 -1.0041 0.4624 0.0479 + 303THR CG2 5024 11.651 3.782 12.983 -0.4625 0.4433 -0.1098 + 303THR HG21 5025 11.729 3.708 12.959 -0.6531 0.8621 -1.9995 + 303THR HG22 5026 11.669 3.890 12.961 -0.0231 0.2033 -0.9189 + 303THR HG23 5027 11.645 3.791 13.094 1.3670 0.1495 0.0038 + 303THR C 5028 11.331 3.573 12.920 -0.0716 -0.5895 0.8217 + 303THR O 5029 11.348 3.475 12.847 -0.1429 -0.0103 0.0267 + 304LEU N 5030 11.208 3.627 12.929 0.3410 0.4786 0.0557 + 304LEU HN 5031 11.190 3.700 12.994 2.0584 1.0196 -0.0800 + 304LEU CA 5032 11.104 3.598 12.835 0.1560 -0.1978 0.4544 + 304LEU HA 5033 11.132 3.513 12.774 -1.6092 -1.1722 1.0071 + 304LEU CB 5034 10.973 3.578 12.912 0.0721 0.0968 0.3798 + 304LEU HB1 5035 10.954 3.659 12.985 4.0397 -0.2921 1.8345 + 304LEU HB2 5036 10.889 3.580 12.838 0.2509 2.3501 0.2580 + 304LEU CG 5037 10.964 3.440 12.980 -0.0639 -0.0213 0.1247 + 304LEU HG 5038 11.063 3.426 13.026 -0.0104 -0.9504 -0.2749 + 304LEU CD1 5039 10.848 3.433 13.081 0.0677 -0.1793 0.2623 + 304LEU HD11 5040 10.861 3.513 13.157 -1.0294 -0.1131 0.3792 + 304LEU HD12 5041 10.751 3.458 13.033 0.5118 -1.4323 -1.3104 + 304LEU HD13 5042 10.845 3.337 13.135 1.4456 -0.4209 -0.0931 + 304LEU CD2 5043 10.941 3.335 12.870 0.2590 -0.3177 0.3300 + 304LEU HD21 5044 10.849 3.371 12.818 1.6769 0.7754 -1.4007 + 304LEU HD22 5045 10.921 3.234 12.913 -0.1219 -0.2514 0.3166 + 304LEU HD23 5046 11.030 3.344 12.804 2.1700 -0.9044 2.8262 + 304LEU C 5047 11.089 3.712 12.740 0.5767 -0.1165 0.4886 + 304LEU O 5048 11.047 3.819 12.783 0.7899 0.3562 -0.4922 + 305SER N 5049 11.115 3.691 12.610 -0.1309 0.8453 0.1918 + 305SER HN 5050 11.146 3.601 12.580 -0.5567 1.3028 -1.6118 + 305SER CA 5051 11.095 3.787 12.505 -0.2478 0.4824 -0.1050 + 305SER HA 5052 11.092 3.888 12.544 1.8434 -0.2747 2.0845 + 305SER CB 5053 11.202 3.775 12.396 0.1385 0.5891 0.2603 + 305SER HB1 5054 11.300 3.801 12.443 0.2201 -0.7073 0.7991 + 305SER HB2 5055 11.200 3.680 12.340 1.6656 -0.3485 1.7773 + 305SER OG 5056 11.177 3.876 12.299 -0.0680 0.1842 -0.1079 + 305SER HG1 5057 11.180 3.963 12.337 0.7288 0.5482 -0.9898 + 305SER C 5058 10.959 3.754 12.453 -0.0231 -0.2272 -0.2538 + 305SER O 5059 10.944 3.639 12.414 -0.0648 -0.1433 -0.4803 + 306LEU N 5060 10.863 3.847 12.445 0.2933 0.0869 -0.4821 + 306LEU HN 5061 10.877 3.938 12.483 -0.3375 -0.6389 1.5156 + 306LEU CA 5062 10.742 3.830 12.370 0.0211 -0.4750 0.0981 + 306LEU HA 5063 10.733 3.731 12.327 0.9575 -1.1165 1.3600 + 306LEU CB 5064 10.612 3.872 12.439 0.2718 0.4585 0.0111 + 306LEU HB1 5065 10.532 3.879 12.362 -0.7697 -0.5143 1.0220 + 306LEU HB2 5066 10.633 3.972 12.481 -1.6370 1.3183 -1.0617 + 306LEU CG 5067 10.564 3.785 12.557 0.4527 -0.2630 -0.4386 + 306LEU HG 5068 10.546 3.682 12.520 1.1865 0.1031 -1.8321 + 306LEU CD1 5069 10.436 3.854 12.607 0.8954 -0.2357 0.6615 + 306LEU HD11 5070 10.444 3.961 12.637 -0.4669 0.0113 0.1129 + 306LEU HD12 5071 10.391 3.801 12.694 1.2634 -0.5747 0.6474 + 306LEU HD13 5072 10.358 3.853 12.528 0.8877 -1.1890 0.6676 + 306LEU CD2 5073 10.668 3.791 12.670 0.0715 -0.0508 -0.1106 + 306LEU HD21 5074 10.685 3.900 12.686 -1.2169 0.2525 -0.7998 + 306LEU HD22 5075 10.623 3.753 12.764 -0.0971 0.3647 -0.0215 + 306LEU HD23 5076 10.766 3.741 12.650 0.5431 0.5519 0.6425 + 306LEU C 5077 10.755 3.925 12.256 -0.2800 -0.1079 0.3682 + 306LEU O 5078 10.814 4.030 12.278 -0.2085 -0.0351 -0.1557 + 307GLU N 5079 10.685 3.903 12.143 0.3589 -0.0681 -0.0359 + 307GLU HN 5080 10.636 3.820 12.118 -0.3653 0.5837 -0.7893 + 307GLU CA 5081 10.669 4.005 12.044 0.0585 -0.1291 -0.0498 + 307GLU HA 5082 10.685 4.102 12.088 -0.0902 0.1196 -0.5357 + 307GLU CB 5083 10.765 3.971 11.929 -0.0415 -0.3192 -0.0817 + 307GLU HB1 5084 10.865 3.950 11.972 0.5197 1.2879 -0.6120 + 307GLU HB2 5085 10.747 3.868 11.889 1.1334 0.1720 -1.8531 + 307GLU CG 5086 10.787 4.076 11.820 0.1018 -0.0176 0.2383 + 307GLU HG1 5087 10.693 4.105 11.768 1.7241 0.4628 -2.4430 + 307GLU HG2 5088 10.811 4.177 11.858 1.6170 -0.1724 -0.2913 + 307GLU CD 5089 10.904 4.033 11.732 -0.2333 -0.8280 0.1873 + 307GLU OE1 5090 11.021 4.042 11.777 -0.1974 -0.0892 -0.0519 + 307GLU OE2 5091 10.881 3.988 11.617 -0.2338 -0.3521 -0.0055 + 307GLU C 5092 10.528 4.013 11.994 -0.1195 -0.0169 0.4786 + 307GLU O 5093 10.456 3.915 11.983 0.5294 -0.4027 -0.3909 + 308PHE N 5094 10.489 4.140 11.972 0.1645 0.0450 0.2839 + 308PHE HN 5095 10.549 4.215 12.001 1.4230 -0.3913 -1.1535 + 308PHE CA 5096 10.379 4.184 11.892 0.3889 0.2262 0.0876 + 308PHE HA 5097 10.376 4.289 11.919 0.0364 0.9801 -2.8263 + 308PHE CB 5098 10.249 4.130 11.954 0.3137 -0.1572 -0.4182 + 308PHE HB1 5099 10.273 4.047 12.023 -2.1359 0.1387 0.7891 + 308PHE HB2 5100 10.198 4.213 12.008 0.7113 -0.1632 -0.0212 + 308PHE CG 5101 10.153 4.077 11.853 0.7182 -0.5019 -0.6304 + 308PHE CD1 5102 10.149 3.945 11.817 0.3464 -0.4814 -0.6468 + 308PHE HD1 5103 10.228 3.884 11.857 -2.7261 -3.0453 1.5644 + 308PHE CE1 5104 10.072 3.895 11.714 0.3051 -0.2337 -0.7451 + 308PHE HE1 5105 10.078 3.791 11.686 -2.2956 -0.7977 0.7800 + 308PHE CZ 5106 9.991 3.983 11.646 -0.6857 -0.1079 0.5862 + 308PHE HZ 5107 9.930 3.951 11.562 -0.8562 1.3488 0.1620 + 308PHE CD2 5108 10.080 4.166 11.778 0.2023 -0.2619 0.1591 + 308PHE HD2 5109 10.075 4.269 11.810 -0.3258 0.6151 -2.7194 + 308PHE CE2 5110 9.993 4.114 11.684 -0.2788 -0.0903 0.5029 + 308PHE HE2 5111 9.931 4.181 11.626 1.8342 0.9171 -0.5932 + 308PHE C 5112 10.405 4.183 11.745 0.1416 -0.2282 0.0441 + 308PHE O 5113 10.477 4.101 11.690 0.2153 -0.3391 0.2981 + 309GLY N 5114 10.359 4.286 11.671 0.1099 0.0054 0.3878 + 309GLY HN 5115 10.299 4.357 11.705 1.0431 0.1882 1.6324 + 309GLY CA 5116 10.391 4.297 11.532 -0.0625 -0.0623 0.3364 + 309GLY HA1 5117 10.321 4.374 11.502 -1.6224 -2.5711 -2.5500 + 309GLY HA2 5118 10.389 4.202 11.481 0.7392 -0.7987 1.6776 + 309GLY C 5119 10.527 4.350 11.500 -0.1498 0.0873 0.2023 + 309GLY O 5120 10.605 4.295 11.423 -0.2269 0.1736 0.0650 + 310ASN N 5121 10.562 4.454 11.578 0.0797 -0.4608 0.8238 + 310ASN HN 5122 10.489 4.496 11.631 -1.6872 -0.9990 -1.1639 + 310ASN CA 5123 10.687 4.523 11.566 -0.0221 -0.3288 0.4264 + 310ASN HA 5124 10.766 4.456 11.535 1.8052 1.2567 1.6266 + 310ASN CB 5125 10.672 4.637 11.464 0.5124 -0.4478 0.2167 + 310ASN HB1 5126 10.632 4.581 11.377 0.2785 1.5282 -0.9431 + 310ASN HB2 5127 10.770 4.686 11.450 -0.3655 0.9072 -1.2051 + 310ASN CG 5128 10.571 4.744 11.505 0.2473 -0.6984 0.2323 + 310ASN OD1 5129 10.518 4.749 11.616 0.7531 0.2053 0.4431 + 310ASN ND2 5130 10.549 4.835 11.407 -0.1646 -0.0967 0.8881 + 310ASN HD21 5131 10.484 4.910 11.423 -0.3005 -0.0188 -0.0451 + 310ASN HD22 5132 10.598 4.825 11.321 1.3475 -0.9112 1.8445 + 310ASN C 5133 10.724 4.566 11.704 0.3849 -0.4293 0.3391 + 310ASN O 5134 10.814 4.645 11.729 0.1532 0.0549 -0.3206 + 311THR N 5135 10.656 4.508 11.804 -0.9956 0.6723 0.0503 + 311THR HN 5136 10.591 4.433 11.795 1.2133 -1.0189 -1.8186 + 311THR CA 5137 10.687 4.542 11.939 -0.1430 -0.1097 0.0506 + 311THR HA 5138 10.767 4.615 11.947 -0.2071 -0.2605 2.3526 + 311THR CB 5139 10.571 4.595 12.017 -0.0311 -0.1348 0.2077 + 311THR HB 5140 10.579 4.583 12.128 -2.5762 1.6780 0.6066 + 311THR OG1 5141 10.445 4.553 11.968 -0.0924 0.0879 0.1511 + 311THR HG1 5142 10.394 4.628 11.999 -1.0255 -0.2671 -0.5124 + 311THR CG2 5143 10.563 4.745 11.982 0.5235 -0.1769 -0.0929 + 311THR HG21 5144 10.545 4.755 11.872 0.2358 0.5671 0.0279 + 311THR HG22 5145 10.662 4.788 12.009 0.4931 -1.4990 2.1628 + 311THR HG23 5146 10.487 4.805 12.035 1.3339 0.4419 0.3709 + 311THR C 5147 10.731 4.424 12.019 -0.2245 0.1464 0.4782 + 311THR O 5148 10.651 4.333 12.040 -0.5034 0.2952 0.0647 + 312SER N 5149 10.852 4.423 12.079 0.1785 0.2546 -0.3281 + 312SER HN 5150 10.907 4.505 12.063 1.7988 -0.9910 -1.1238 + 312SER CA 5151 10.891 4.317 12.166 -0.1517 0.4635 0.0757 + 312SER HA 5152 10.806 4.251 12.175 -0.2346 0.5248 -0.3239 + 312SER CB 5153 11.016 4.246 12.111 0.0100 0.5719 0.2763 + 312SER HB1 5154 11.099 4.320 12.123 0.1084 0.3722 0.7961 + 312SER HB2 5155 11.011 4.224 12.002 -1.7035 1.4556 0.1733 + 312SER OG 5156 11.036 4.128 12.186 -0.2128 0.2585 -0.1685 + 312SER HG1 5157 10.952 4.087 12.206 0.4687 0.1441 2.5889 + 312SER C 5158 10.913 4.376 12.301 -0.1409 0.1820 0.2023 + 312SER O 5159 10.934 4.495 12.324 -0.4073 0.2185 0.2310 + 313VAL N 5160 10.893 4.288 12.401 0.3552 -0.0980 0.0457 + 313VAL HN 5161 10.874 4.195 12.371 -1.8618 -0.1225 1.4892 + 313VAL CA 5162 10.894 4.308 12.542 0.3896 0.5722 -0.0386 + 313VAL HA 5163 10.939 4.404 12.562 0.3719 0.2073 1.7325 + 313VAL CB 5164 10.761 4.313 12.612 0.2610 0.4719 -0.2749 + 313VAL HB 5165 10.701 4.397 12.572 0.4584 0.8577 0.2417 + 313VAL CG1 5166 10.775 4.346 12.761 -0.7855 0.2891 -0.1415 + 313VAL HG11 5167 10.840 4.436 12.776 -0.2004 -0.0878 -0.4026 + 313VAL HG12 5168 10.675 4.372 12.801 -0.0434 -0.3472 2.1516 + 313VAL HG13 5169 10.809 4.255 12.815 -1.0321 -0.2868 -0.9624 + 313VAL CG2 5170 10.676 4.186 12.600 0.5851 0.2220 -0.0269 + 313VAL HG21 5171 10.731 4.095 12.633 1.0179 0.7294 0.6362 + 313VAL HG22 5172 10.644 4.174 12.494 -0.6056 0.9126 0.2497 + 313VAL HG23 5173 10.587 4.195 12.665 -0.6498 0.2531 -1.7069 + 313VAL C 5174 10.979 4.200 12.599 0.1993 0.3066 -0.2639 + 313VAL O 5175 10.954 4.082 12.574 0.1722 0.2739 -0.0931 + 314ASN N 5176 11.084 4.241 12.672 0.1006 0.2994 -0.1125 + 314ASN HN 5177 11.102 4.339 12.672 -0.6502 0.4824 4.4966 + 314ASN CA 5178 11.145 4.157 12.771 -0.2944 0.2194 0.0701 + 314ASN HA 5179 11.142 4.054 12.739 0.0330 0.8517 -2.0724 + 314ASN CB 5180 11.290 4.205 12.792 -0.1551 -0.0358 -0.3423 + 314ASN HB1 5181 11.292 4.314 12.809 -0.7790 -0.0809 0.0554 + 314ASN HB2 5182 11.337 4.155 12.879 -0.1596 2.2572 0.9849 + 314ASN CG 5183 11.372 4.185 12.665 0.1807 0.0042 -0.1366 + 314ASN OD1 5184 11.334 4.102 12.583 -0.3407 -0.1416 0.2512 + 314ASN ND2 5185 11.492 4.248 12.654 0.0412 0.2696 -0.0675 + 314ASN HD21 5186 11.553 4.225 12.579 -0.9695 -0.3314 -0.7192 + 314ASN HD22 5187 11.528 4.310 12.723 -0.7750 1.2432 -0.5245 + 314ASN C 5188 11.066 4.166 12.896 0.0893 -0.7862 0.3938 + 314ASN O 5189 11.072 4.258 12.979 0.5567 -0.0924 -0.4172 + 315LEU N 5190 10.973 4.070 12.910 -0.5825 -0.2061 -0.0715 + 315LEU HN 5191 10.965 3.993 12.847 0.3059 -2.4961 2.5356 + 315LEU CA 5192 10.872 4.082 13.010 -0.1300 0.4920 0.3007 + 315LEU HA 5193 10.826 4.179 13.005 0.0999 0.6119 0.4236 + 315LEU CB 5194 10.766 3.971 12.996 0.3271 0.1068 -0.0831 + 315LEU HB1 5195 10.799 3.884 13.056 -2.0912 -1.4900 -1.0863 + 315LEU HB2 5196 10.762 3.943 12.888 0.3282 0.8291 -0.2730 + 315LEU CG 5197 10.626 4.020 13.037 0.1099 -0.4885 -0.1438 + 315LEU HG 5198 10.603 4.085 12.950 1.8624 -0.0824 -0.3110 + 315LEU CD1 5199 10.532 3.899 13.051 0.3663 -0.6322 0.3941 + 315LEU HD11 5200 10.423 3.919 13.041 0.2116 -1.6587 0.0211 + 315LEU HD12 5201 10.543 3.859 13.154 0.6587 1.5448 1.2065 + 315LEU HD13 5202 10.548 3.820 12.975 1.0699 0.9971 -1.1432 + 315LEU CD2 5203 10.606 4.100 13.167 0.9082 0.0970 -0.3746 + 315LEU HD21 5204 10.662 4.195 13.156 0.9155 0.2252 0.7515 + 315LEU HD22 5205 10.499 4.129 13.172 0.5104 -1.4773 0.2663 + 315LEU HD23 5206 10.639 4.037 13.253 0.0740 0.5023 0.2400 + 315LEU C 5207 10.931 4.075 13.147 -0.2984 -0.2544 0.3393 + 315LEU O 5208 10.907 4.144 13.246 0.6910 0.1368 0.3097 + 316TYR N 5209 11.019 3.975 13.163 0.2669 0.2739 0.6071 + 316TYR HN 5210 11.061 3.929 13.085 -0.3704 -1.3940 1.2351 + 316TYR CA 5211 11.065 3.936 13.293 0.1474 -0.4577 0.4268 + 316TYR HA 5212 11.081 4.027 13.348 0.1810 0.2891 -0.8048 + 316TYR CB 5213 10.954 3.850 13.354 0.0744 -0.3486 0.4537 + 316TYR HB1 5214 10.957 3.747 13.312 -0.2644 -0.0568 -0.2749 + 316TYR HB2 5215 10.852 3.886 13.331 0.5188 0.2511 -0.5443 + 316TYR CG 5216 10.945 3.833 13.502 -0.1473 0.4796 0.5356 + 316TYR CD1 5217 10.912 3.937 13.586 -0.1024 0.6775 0.2963 + 316TYR HD1 5218 10.909 4.037 13.545 1.3017 1.2730 1.6348 + 316TYR CE1 5219 10.906 3.923 13.723 0.2721 -0.4496 0.2039 + 316TYR HE1 5220 10.878 4.009 13.782 -1.6409 -0.2754 -0.9757 + 316TYR CZ 5221 10.935 3.799 13.776 -0.0131 -0.5482 0.1268 + 316TYR OH 5222 10.937 3.779 13.916 -0.0723 0.0007 0.1995 + 316TYR HH 5223 10.995 3.704 13.931 -1.4731 -0.7947 1.6167 + 316TYR CD2 5224 10.941 3.707 13.557 0.5949 0.0805 -0.3318 + 316TYR HD2 5225 10.949 3.620 13.494 -0.1100 -0.0059 -0.3048 + 316TYR CE2 5226 10.939 3.689 13.693 0.1571 -0.1732 -0.3774 + 316TYR HE2 5227 10.943 3.591 13.738 1.8120 0.4323 0.8048 + 316TYR C 5228 11.194 3.863 13.274 0.4863 0.3216 -0.3295 + 316TYR O 5229 11.213 3.801 13.169 0.7225 -0.4404 0.1697 + 317ALA N 5230 11.283 3.853 13.374 0.2123 0.1022 -0.1072 + 317ALA HN 5231 11.254 3.889 13.462 0.4346 -0.0841 0.0432 + 317ALA CA 5232 11.415 3.799 13.364 -0.0210 -0.3994 -0.6363 + 317ALA HA 5233 11.418 3.722 13.289 0.5467 0.2131 -1.2407 + 317ALA CB 5234 11.504 3.914 13.313 0.2585 -0.1850 0.3400 + 317ALA HB1 5235 11.610 3.895 13.285 1.2036 1.2138 2.9768 + 317ALA HB2 5236 11.459 3.960 13.222 -0.8693 -2.2442 -0.1409 + 317ALA HB3 5237 11.507 3.997 13.387 -0.2141 -1.2062 1.5144 + 317ALA C 5238 11.460 3.745 13.495 -0.7176 -0.0898 -0.2706 + 317ALA O 5239 11.427 3.805 13.597 0.3750 -0.0625 0.0581 + 318GLY N 5240 11.531 3.631 13.508 0.5577 0.6793 -0.4088 + 318GLY HN 5241 11.545 3.579 13.424 0.1837 1.7322 -1.1276 + 318GLY CA 5242 11.580 3.585 13.634 0.0664 0.1715 -0.4024 + 318GLY HA1 5243 11.604 3.671 13.694 -0.4032 0.1372 -0.1698 + 318GLY HA2 5244 11.509 3.519 13.682 0.2183 -1.0953 -1.9134 + 318GLY C 5245 11.706 3.507 13.618 -0.2284 -0.3112 -0.3790 + 318GLY O 5246 11.752 3.474 13.509 -0.1183 -0.2226 -0.3598 + 319MET N 5247 11.774 3.480 13.731 0.0830 -0.0489 -0.5037 + 319MET HN 5248 11.731 3.489 13.821 1.5731 1.9975 0.0165 + 319MET CA 5249 11.916 3.467 13.744 0.0514 -0.0108 -0.0578 + 319MET HA 5250 11.949 3.421 13.652 2.7755 -2.5314 2.1554 + 319MET CB 5251 11.987 3.603 13.745 -0.0918 0.0580 0.4068 + 319MET HB1 5252 11.956 3.655 13.652 -0.2149 0.5105 0.6995 + 319MET HB2 5253 11.939 3.656 13.830 2.4805 0.6873 1.4768 + 319MET CG 5254 12.140 3.604 13.754 -0.0432 -0.1330 -0.3770 + 319MET HG1 5255 12.174 3.578 13.856 -1.3076 -0.9353 -0.1466 + 319MET HG2 5256 12.188 3.527 13.690 -1.4592 -0.8930 -0.5320 + 319MET SD 5257 12.223 3.760 13.713 -0.0126 -0.0113 0.1550 + 319MET CE 5258 12.123 3.865 13.822 0.3743 0.1819 0.3160 + 319MET HE1 5259 12.161 3.970 13.825 0.5447 0.1317 -0.0363 + 319MET HE2 5260 12.014 3.864 13.800 0.5747 1.5454 -0.7853 + 319MET HE3 5261 12.131 3.830 13.927 -1.9589 -1.7962 -0.1520 + 319MET C 5262 11.972 3.382 13.854 -0.1570 0.2003 0.2125 + 319MET O 5263 11.932 3.392 13.970 0.4381 0.5105 0.3968 + 320ASP N 5264 12.072 3.297 13.828 0.2068 0.6097 0.2587 + 320ASP HN 5265 12.086 3.262 13.735 -2.0698 -0.0241 0.1523 + 320ASP CA 5266 12.154 3.233 13.927 -0.1424 0.1165 0.2407 + 320ASP HA 5267 12.089 3.217 14.012 2.5760 0.2097 2.3484 + 320ASP CB 5268 12.206 3.100 13.871 -0.1182 0.0117 0.5121 + 320ASP HB1 5269 12.125 3.053 13.812 -0.9146 1.4720 0.4499 + 320ASP HB2 5270 12.300 3.111 13.813 -0.1501 1.1593 0.6854 + 320ASP CG 5271 12.234 3.012 13.992 0.5179 -0.1090 0.2804 + 320ASP OD1 5272 12.254 2.890 13.968 -0.2058 -0.2632 0.4468 + 320ASP OD2 5273 12.250 3.068 14.104 -0.4591 0.6215 0.0597 + 320ASP C 5274 12.256 3.334 13.966 -0.0213 0.1216 -0.1062 + 320ASP O 5275 12.332 3.377 13.879 0.3871 -0.2672 0.0459 + 321ASP N 5276 12.248 3.387 14.090 -0.5372 0.3303 -0.2391 + 321ASP HN 5277 12.214 3.330 14.164 -0.3332 -1.1525 -1.2643 + 321ASP CA 5278 12.309 3.510 14.129 -0.3912 0.3158 -0.4227 + 321ASP HA 5279 12.266 3.578 14.056 -2.7777 -0.8868 -0.1506 + 321ASP CB 5280 12.259 3.543 14.271 -0.9565 -0.1104 -0.5226 + 321ASP HB1 5281 12.170 3.480 14.291 -1.1458 0.4196 0.3110 + 321ASP HB2 5282 12.331 3.519 14.352 2.1422 -0.1951 -3.2512 + 321ASP CG 5283 12.218 3.688 14.289 -0.0956 0.0436 0.2421 + 321ASP OD1 5284 12.173 3.722 14.402 -0.7910 0.3242 -0.1167 + 321ASP OD2 5285 12.209 3.770 14.194 -0.0458 0.0200 0.2171 + 321ASP C 5286 12.456 3.532 14.124 -0.3845 0.4287 0.1986 + 321ASP O 5287 12.507 3.631 14.072 0.3033 0.1671 0.3630 + 322ASP N 5288 12.541 3.440 14.173 -0.0638 0.6161 -0.0023 + 322ASP HN 5289 12.506 3.356 14.213 -1.0062 0.9714 -0.0924 + 322ASP CA 5290 12.682 3.461 14.188 0.0871 -0.3732 0.0064 + 322ASP HA 5291 12.696 3.565 14.216 0.6385 -0.2711 -0.6412 + 322ASP CB 5292 12.716 3.369 14.306 0.0931 -0.2557 0.0955 + 322ASP HB1 5293 12.624 3.339 14.361 0.4588 1.6192 1.7361 + 322ASP HB2 5294 12.779 3.282 14.279 -1.6898 -1.1715 -1.1454 + 322ASP CG 5295 12.801 3.449 14.404 0.0855 0.1497 -0.2218 + 322ASP OD1 5296 12.921 3.417 14.425 0.0581 0.4749 0.4379 + 322ASP OD2 5297 12.753 3.549 14.464 -0.3770 -0.1033 -0.1742 + 322ASP C 5298 12.772 3.425 14.075 -0.1603 -0.3708 -0.1874 + 322ASP O 5299 12.895 3.434 14.084 -0.2370 0.0211 0.5057 + 323PHE N 5300 12.709 3.386 13.963 -0.9266 0.0055 0.0992 + 323PHE HN 5301 12.610 3.384 13.962 -0.9468 0.9310 0.6349 + 323PHE CA 5302 12.778 3.335 13.849 -0.5643 0.4033 0.1484 + 323PHE HA 5303 12.875 3.296 13.878 -0.3955 0.0633 -0.8572 + 323PHE CB 5304 12.687 3.235 13.776 0.6326 -0.4453 -0.2065 + 323PHE HB1 5305 12.580 3.262 13.762 0.1072 -2.7200 -0.6495 + 323PHE HB2 5306 12.722 3.234 13.670 -1.1484 0.7028 -0.8200 + 323PHE CG 5307 12.708 3.098 13.828 -0.2140 -0.5275 -0.0670 + 323PHE CD1 5308 12.620 3.052 13.923 -0.1808 0.0270 0.2330 + 323PHE HD1 5309 12.554 3.121 13.973 -0.9193 -0.3406 -0.2493 + 323PHE CE1 5310 12.619 2.921 13.966 -0.0393 -0.0115 0.1092 + 323PHE HE1 5311 12.564 2.898 14.056 -0.5443 1.0938 0.0992 + 323PHE CZ 5312 12.697 2.833 13.896 0.5286 0.1631 0.5151 + 323PHE HZ 5313 12.690 2.727 13.917 -0.1661 0.3437 1.2127 + 323PHE CD2 5314 12.786 3.007 13.760 0.3867 -0.1564 0.1168 + 323PHE HD2 5315 12.845 3.041 13.677 -0.8021 -0.7553 -0.9924 + 323PHE CE2 5316 12.779 2.874 13.794 -0.1828 -0.2136 -0.2177 + 323PHE HE2 5317 12.834 2.790 13.753 -1.2732 -1.1151 0.1669 + 323PHE C 5318 12.805 3.445 13.753 -0.2893 0.1997 -0.0149 + 323PHE O 5319 12.848 3.422 13.640 -0.2320 -0.2571 0.1075 + 324LYS N 5320 12.790 3.570 13.800 0.2666 0.1091 0.4091 + 324LYS HN 5321 12.723 3.580 13.874 0.1785 0.2375 0.3138 + 324LYS CA 5322 12.807 3.695 13.732 -0.5517 0.3858 0.7068 + 324LYS HA 5323 12.756 3.695 13.636 1.6351 0.2449 -0.4559 + 324LYS CB 5324 12.733 3.810 13.802 -0.0709 0.6601 0.7492 + 324LYS HB1 5325 12.780 3.905 13.770 1.3931 -0.7531 -1.3219 + 324LYS HB2 5326 12.757 3.813 13.910 0.5230 -3.6045 0.7480 + 324LYS CG 5327 12.582 3.804 13.777 0.1057 0.1366 -0.2192 + 324LYS HG1 5328 12.543 3.706 13.812 0.3633 0.4857 1.0556 + 324LYS HG2 5329 12.563 3.808 13.668 0.5588 -2.8493 -0.4276 + 324LYS CD 5330 12.511 3.924 13.841 0.4300 0.1661 0.0851 + 324LYS HD1 5331 12.570 4.012 13.809 2.3341 -0.8047 0.9048 + 324LYS HD2 5332 12.406 3.927 13.805 0.0345 0.5917 1.2713 + 324LYS CE 5333 12.501 3.909 13.993 -0.4364 -0.3349 -0.0184 + 324LYS HE1 5334 12.422 3.836 14.021 -1.1837 0.8131 0.8305 + 324LYS HE2 5335 12.603 3.889 14.033 -0.2254 0.2524 -0.2659 + 324LYS NZ 5336 12.458 4.036 14.054 0.0309 -0.3565 0.3432 + 324LYS HZ1 5337 12.373 4.083 14.017 0.4974 -0.5655 -0.9841 + 324LYS HZ2 5338 12.541 4.100 14.052 -0.0149 -0.3209 -0.3407 + 324LYS HZ3 5339 12.440 4.001 14.150 -0.4714 1.0916 0.7789 + 324LYS C 5340 12.950 3.731 13.715 -0.6306 0.1496 -0.5182 + 324LYS O 5341 12.996 3.838 13.756 0.5532 -0.3854 -0.4242 + 325ARG N 5342 13.028 3.652 13.639 -0.2316 -0.0805 0.1289 + 325ARG HN 5343 12.977 3.571 13.610 -0.1065 -0.1990 0.2457 + 325ARG CA 5344 13.168 3.669 13.617 -0.1736 -0.7701 -0.1022 + 325ARG HA 5345 13.202 3.755 13.673 -0.2844 0.5894 -2.1360 + 325ARG CB 5346 13.242 3.555 13.690 0.1964 -0.4034 0.0889 + 325ARG HB1 5347 13.331 3.515 13.635 -0.9988 1.2657 -3.0809 + 325ARG HB2 5348 13.172 3.470 13.703 -0.7380 0.4996 0.9576 + 325ARG CG 5349 13.301 3.594 13.826 -0.1111 0.0899 0.0831 + 325ARG HG1 5350 13.345 3.696 13.819 -0.7187 0.4804 2.0891 + 325ARG HG2 5351 13.382 3.526 13.860 -0.5230 -0.7404 -0.5889 + 325ARG CD 5352 13.193 3.599 13.934 0.2519 -0.2341 0.4619 + 325ARG HD1 5353 13.170 3.495 13.964 -2.5393 0.2168 -0.0918 + 325ARG HD2 5354 13.099 3.644 13.896 -1.1228 -1.3219 2.5596 + 325ARG NE 5355 13.251 3.651 14.061 0.8197 0.2089 0.0177 + 325ARG HE 5356 13.321 3.722 14.059 0.7930 0.2995 2.2951 + 325ARG CZ 5357 13.197 3.629 14.184 -0.1080 -0.0865 -0.4358 + 325ARG NH1 5358 13.113 3.529 14.222 -0.0624 0.2012 0.4428 + 325ARG HH11 5359 13.071 3.534 14.312 1.0424 -0.4877 0.9897 + 325ARG HH12 5360 13.060 3.469 14.161 3.6563 -0.1835 -2.4623 + 325ARG NH2 5361 13.213 3.726 14.279 -0.4018 -0.4221 -0.0385 + 325ARG HH21 5362 13.170 3.716 14.368 2.5181 0.4818 1.5120 + 325ARG HH22 5363 13.247 3.814 14.245 -2.8556 0.3538 -0.5041 + 325ARG C 5364 13.223 3.691 13.481 -0.3874 0.6614 0.0417 + 325ARG O 5365 13.342 3.717 13.464 -0.0831 -0.8715 -0.1676 + 326TYR N 5366 13.163 3.678 13.361 0.4202 -0.1580 -0.2751 + 326TYR HN 5367 13.232 3.683 13.289 2.2578 -1.8959 1.3500 + 326TYR CA 5368 13.031 3.654 13.311 0.2058 0.2881 0.0515 + 326TYR HA 5369 13.028 3.669 13.204 2.0413 -1.6967 -0.2988 + 326TYR CB 5370 12.984 3.508 13.327 0.3942 0.2052 -0.1739 + 326TYR HB1 5371 12.920 3.496 13.237 1.4390 0.9289 -1.0346 + 326TYR HB2 5372 12.920 3.486 13.415 1.1151 1.1747 0.6159 + 326TYR CG 5373 13.088 3.402 13.331 0.6521 0.4976 0.8503 + 326TYR CD1 5374 13.116 3.328 13.444 -0.4381 0.0978 0.8695 + 326TYR HD1 5375 13.045 3.328 13.524 -1.1740 2.1804 0.1986 + 326TYR CE1 5376 13.233 3.255 13.453 -0.1963 0.3072 -0.4671 + 326TYR HE1 5377 13.248 3.217 13.553 1.5405 0.5749 -0.6362 + 326TYR CZ 5378 13.314 3.245 13.343 0.3524 -0.3104 0.0032 + 326TYR OH 5379 13.434 3.172 13.353 0.4231 -0.1885 0.0662 + 326TYR HH 5380 13.435 3.128 13.438 -0.3561 0.9688 0.6772 + 326TYR CD2 5381 13.172 3.398 13.222 -0.4148 -0.6433 0.0631 + 326TYR HD2 5382 13.154 3.457 13.133 -0.4925 -0.3609 0.2573 + 326TYR CE2 5383 13.282 3.316 13.229 -0.0847 -0.1952 0.1973 + 326TYR HE2 5384 13.335 3.297 13.138 -0.6666 -0.6836 -0.0452 + 326TYR C 5385 12.920 3.744 13.352 -0.1207 -0.2099 0.2295 + 326TYR O 5386 12.823 3.699 13.412 0.0695 -0.7870 0.1116 + 327ASN N 5387 12.919 3.871 13.307 -0.5793 -0.4315 -0.3687 + 327ASN HN 5388 12.995 3.914 13.260 1.8498 -1.9341 2.2144 + 327ASN CA 5389 12.799 3.947 13.324 -0.0623 0.1333 0.7274 + 327ASN HA 5390 12.768 3.919 13.423 1.8736 -2.9355 0.4657 + 327ASN CB 5391 12.825 4.098 13.314 -0.1152 0.0919 -0.1351 + 327ASN HB1 5392 12.870 4.120 13.215 1.2790 0.0740 0.4772 + 327ASN HB2 5393 12.731 4.157 13.317 -0.8153 -1.2207 4.1628 + 327ASN CG 5394 12.924 4.150 13.418 -0.2175 0.2813 -0.1288 + 327ASN OD1 5395 12.986 4.085 13.502 -0.8526 -0.3770 -0.1770 + 327ASN ND2 5396 12.925 4.286 13.425 -0.3003 0.2783 -0.1011 + 327ASN HD21 5397 13.003 4.320 13.478 1.2773 -1.5809 -1.2382 + 327ASN HD22 5398 12.871 4.343 13.364 0.2978 0.5515 -0.3814 + 327ASN C 5399 12.689 3.897 13.236 0.3030 0.8116 -0.1249 + 327ASN O 5400 12.708 3.904 13.115 -0.9380 0.0956 -0.3600 + 328ALA N 5401 12.579 3.853 13.300 0.2643 0.7505 -0.2407 + 328ALA HN 5402 12.570 3.881 13.395 -0.8617 2.6643 -0.9053 + 328ALA CA 5403 12.500 3.749 13.243 0.5664 0.3838 0.0155 + 328ALA HA 5404 12.544 3.709 13.153 0.9509 2.4209 -0.7088 + 328ALA CB 5405 12.489 3.630 13.340 0.9561 0.2183 -0.1438 + 328ALA HB1 5406 12.584 3.596 13.387 -0.5253 0.5914 3.1376 + 328ALA HB2 5407 12.441 3.536 13.307 -0.9001 1.4509 -1.0096 + 328ALA HB3 5408 12.435 3.664 13.431 -0.5783 -0.2709 -0.8712 + 328ALA C 5409 12.378 3.811 13.185 0.2556 0.0718 0.3134 + 328ALA O 5410 12.378 3.816 13.062 -0.0806 -0.3385 0.2916 + 329PRO N 5411 12.271 3.861 13.240 0.1560 -0.2493 0.3859 + 329PRO CD 5412 12.235 3.843 13.380 0.1530 -0.1585 0.4014 + 329PRO HD1 5413 12.265 3.752 13.435 1.8507 0.3259 0.2740 + 329PRO HD2 5414 12.268 3.937 13.429 -0.1471 0.3452 -0.3456 + 329PRO CA 5415 12.159 3.920 13.173 0.4020 0.3750 0.5319 + 329PRO HA 5416 12.131 3.841 13.104 -3.6664 0.3702 2.1487 + 329PRO CB 5417 12.052 3.954 13.276 0.5472 0.1751 0.7594 + 329PRO HB1 5418 12.068 4.054 13.322 -0.1781 0.4913 0.3106 + 329PRO HB2 5419 11.953 3.948 13.227 0.9492 -2.9310 0.3147 + 329PRO CG 5420 12.082 3.839 13.373 0.1553 -0.2628 0.3524 + 329PRO HG1 5421 12.053 3.743 13.325 -1.1961 0.7484 -0.8538 + 329PRO HG2 5422 12.028 3.851 13.469 2.4044 2.9438 1.2186 + 329PRO C 5423 12.202 4.041 13.097 0.1540 0.0704 -0.0970 + 329PRO O 5424 12.124 4.081 13.010 0.4062 0.3476 -0.1967 + 330ILE N 5425 12.327 4.088 13.114 0.1741 -0.0962 0.1662 + 330ILE HN 5426 12.386 4.040 13.179 0.1984 -0.4033 -0.0817 + 330ILE CA 5427 12.387 4.188 13.032 0.5664 -0.6373 -0.2013 + 330ILE HA 5428 12.311 4.265 13.024 0.9943 -0.0818 0.9848 + 330ILE CB 5429 12.506 4.251 13.098 -0.0262 -0.1152 0.3817 + 330ILE HB 5430 12.522 4.210 13.200 0.8671 -3.5727 -1.1298 + 330ILE CG2 5431 12.643 4.221 13.034 -0.1051 0.3449 0.0118 + 330ILE HG21 5432 12.659 4.243 12.926 -0.8568 0.0205 -0.1636 + 330ILE HG22 5433 12.648 4.111 13.049 1.8310 0.5280 0.7771 + 330ILE HG23 5434 12.724 4.279 13.084 0.4928 0.1233 -0.6869 + 330ILE CG1 5435 12.490 4.402 13.118 -0.0236 -0.0512 -0.1145 + 330ILE HG11 5436 12.590 4.439 13.149 -0.5894 1.3474 0.0656 + 330ILE HG12 5437 12.473 4.444 13.017 -1.9561 1.3637 0.7688 + 330ILE CD 5438 12.390 4.441 13.227 -0.0168 -0.6234 0.0979 + 330ILE HD1 5439 12.289 4.407 13.196 0.1814 -1.4670 0.3938 + 330ILE HD2 5440 12.398 4.551 13.235 0.2844 -0.5551 -1.1910 + 330ILE HD3 5441 12.428 4.397 13.322 1.6313 0.4030 -0.0918 + 330ILE C 5442 12.415 4.138 12.895 -0.1560 -0.0899 -0.5576 + 330ILE O 5443 12.392 4.212 12.799 -0.0309 0.7086 0.0406 + 331LEU N 5444 12.449 4.009 12.881 0.1624 -0.0777 0.0787 + 331LEU HN 5445 12.459 3.946 12.958 0.3559 -1.4601 -1.0748 + 331LEU CA 5446 12.444 3.950 12.750 0.3879 -0.0516 0.0631 + 331LEU HA 5447 12.494 4.020 12.684 1.0611 -1.0240 -0.4432 + 331LEU CB 5448 12.523 3.819 12.747 0.3137 -0.1152 0.6251 + 331LEU HB1 5449 12.629 3.831 12.776 0.1458 2.4588 0.1432 + 331LEU HB2 5450 12.481 3.739 12.811 -0.2632 -0.2461 0.0861 + 331LEU CG 5451 12.523 3.761 12.604 0.2664 0.4864 0.3725 + 331LEU HG 5452 12.418 3.730 12.583 0.3460 -0.5393 1.4402 + 331LEU CD1 5453 12.614 3.637 12.602 -0.1224 0.2042 0.2796 + 331LEU HD11 5454 12.721 3.659 12.582 -0.1506 1.0252 1.0233 + 331LEU HD12 5455 12.598 3.570 12.689 -2.6426 -1.9682 -1.8182 + 331LEU HD13 5456 12.581 3.571 12.519 2.5020 0.0690 -0.6751 + 331LEU CD2 5457 12.567 3.858 12.493 -0.0097 -0.0315 -0.1865 + 331LEU HD21 5458 12.550 3.807 12.396 -0.1177 -1.0287 0.3586 + 331LEU HD22 5459 12.677 3.877 12.494 0.3263 -1.9081 -0.4159 + 331LEU HD23 5460 12.508 3.949 12.473 1.7003 0.4881 -2.9628 + 331LEU C 5461 12.303 3.935 12.703 0.5041 -0.5584 -0.1319 + 331LEU O 5462 12.273 3.959 12.586 0.2809 0.7254 0.1875 + 332THR N 5463 12.213 3.888 12.791 0.1002 -0.3105 -0.4268 + 332THR HN 5464 12.238 3.872 12.886 0.1505 -3.1786 -0.8968 + 332THR CA 5465 12.077 3.877 12.748 -0.1570 -0.0628 0.2881 + 332THR HA 5466 12.083 3.811 12.663 1.3292 -0.1991 0.5026 + 332THR CB 5467 11.971 3.815 12.835 -0.2388 -0.3047 0.0173 + 332THR HB 5468 11.873 3.807 12.781 1.5992 -4.2207 -2.7652 + 332THR OG1 5469 11.933 3.894 12.947 -0.1515 0.0922 -0.2363 + 332THR HG1 5470 11.996 3.967 12.950 -0.1041 0.0164 0.7467 + 332THR CG2 5471 12.000 3.676 12.892 -0.3856 -0.3852 -0.1139 + 332THR HG21 5472 12.016 3.607 12.806 -0.3068 -0.2271 -0.2208 + 332THR HG22 5473 11.910 3.639 12.947 0.0327 -3.4380 -1.4380 + 332THR HG23 5474 12.077 3.673 12.971 -0.7523 -1.2007 0.2136 + 332THR C 5475 12.015 4.001 12.695 0.0132 -0.0839 0.0423 + 332THR O 5476 11.936 3.984 12.602 0.1363 0.2312 -0.1209 + 333TRP N 5477 12.040 4.122 12.746 -0.2568 -0.0237 0.0223 + 333TRP HN 5478 12.078 4.137 12.838 -0.1752 -1.9746 0.3043 + 333TRP CA 5479 11.979 4.237 12.687 -0.4365 -0.2180 -0.1615 + 333TRP HA 5480 11.875 4.211 12.689 -0.2535 -0.8683 0.9147 + 333TRP CB 5481 11.983 4.368 12.767 0.1865 0.0687 -0.6561 + 333TRP HB1 5482 11.968 4.343 12.874 2.2126 0.2871 -0.3231 + 333TRP HB2 5483 12.086 4.409 12.761 -1.0413 3.0607 -1.6169 + 333TRP CG 5484 11.875 4.459 12.718 -0.2085 -0.4990 -0.8506 + 333TRP CD1 5485 11.748 4.436 12.762 -0.1351 -0.6272 -0.7199 + 333TRP HD1 5486 11.726 4.365 12.841 -0.9344 -0.7203 -1.0185 + 333TRP NE1 5487 11.663 4.522 12.697 0.1519 -0.1379 -0.4628 + 333TRP HE1 5488 11.574 4.552 12.722 -0.0037 -0.8084 -0.1886 + 333TRP CE2 5489 11.737 4.600 12.612 0.2801 -0.0364 -0.2523 + 333TRP CD2 5490 11.871 4.576 12.636 0.2704 0.0993 -0.0239 + 333TRP CE3 5491 11.967 4.646 12.569 -0.0893 0.5953 -0.0107 + 333TRP HE3 5492 12.071 4.624 12.583 0.1372 1.2718 -0.6337 + 333TRP CZ3 5493 11.928 4.752 12.490 0.0805 0.5907 -0.1127 + 333TRP HZ3 5494 12.007 4.810 12.445 1.3912 0.5266 2.0802 + 333TRP CZ2 5495 11.698 4.712 12.544 -0.5008 -0.2813 -0.2074 + 333TRP HZ2 5496 11.597 4.748 12.539 -0.8852 -1.2349 0.4868 + 333TRP CH2 5497 11.796 4.789 12.485 -0.2652 -0.6548 -0.2830 + 333TRP HH2 5498 11.764 4.879 12.435 0.6086 -0.2421 -0.1051 + 333TRP C 5499 12.020 4.269 12.547 -0.0699 0.0849 0.0067 + 333TRP O 5500 11.932 4.293 12.465 0.1995 0.2297 -0.2328 + 334TYR N 5501 12.150 4.265 12.512 -0.1843 -0.1498 -0.3720 + 334TYR HN 5502 12.215 4.247 12.585 -1.7217 2.3275 1.5809 + 334TYR CA 5503 12.195 4.285 12.378 0.0545 0.8561 -0.1453 + 334TYR HA 5504 12.157 4.378 12.339 -2.5204 -0.4750 -0.8965 + 334TYR CB 5505 12.348 4.293 12.369 0.0652 1.0212 -0.0116 + 334TYR HB1 5506 12.396 4.195 12.384 -0.3509 0.5732 -1.6102 + 334TYR HB2 5507 12.378 4.364 12.449 1.4670 0.3705 0.0335 + 334TYR CG 5508 12.381 4.354 12.237 0.0550 0.2651 -0.3562 + 334TYR CD1 5509 12.412 4.273 12.130 0.6693 -0.0540 0.0540 + 334TYR HD1 5510 12.386 4.169 12.139 1.2259 -0.1374 0.7754 + 334TYR CE1 5511 12.466 4.331 12.018 0.3515 0.2695 0.0673 + 334TYR HE1 5512 12.495 4.266 11.936 -1.6636 -0.2901 -0.2147 + 334TYR CZ 5513 12.475 4.467 12.002 -0.1379 0.3242 0.2768 + 334TYR OH 5514 12.534 4.517 11.884 -0.2576 0.2041 0.1617 + 334TYR HH 5515 12.591 4.592 11.906 -0.1354 0.3313 -0.5938 + 334TYR CD2 5516 12.399 4.490 12.224 0.5735 0.2620 0.2767 + 334TYR HD2 5517 12.385 4.553 12.310 0.6766 -0.7532 1.0335 + 334TYR CE2 5518 12.450 4.548 12.110 0.2558 0.4819 0.2417 + 334TYR HE2 5519 12.461 4.655 12.101 -1.0304 0.8955 3.3491 + 334TYR C 5520 12.146 4.187 12.276 0.1466 0.9555 -0.2758 + 334TYR O 5521 12.107 4.218 12.164 0.4947 0.2392 -0.6057 + 335GLU N 5522 12.152 4.060 12.321 -0.1182 0.7692 -0.7793 + 335GLU HN 5523 12.182 4.040 12.413 -0.2084 -2.9210 -1.5390 + 335GLU CA 5524 12.109 3.954 12.235 0.1928 -0.0986 0.1479 + 335GLU HA 5525 12.136 3.980 12.134 -1.9560 1.7551 0.0502 + 335GLU CB 5526 12.179 3.820 12.267 -0.4707 -0.4919 -0.0493 + 335GLU HB1 5527 12.188 3.807 12.377 2.5202 -0.1100 -0.2506 + 335GLU HB2 5528 12.118 3.736 12.226 -1.3776 0.4099 -0.5796 + 335GLU CG 5529 12.320 3.821 12.210 -0.4807 0.2797 -0.0812 + 335GLU HG1 5530 12.374 3.909 12.251 1.4464 -1.1091 0.3825 + 335GLU HG2 5531 12.383 3.734 12.241 -0.5009 0.3306 0.0886 + 335GLU CD 5532 12.321 3.833 12.058 0.1021 -0.3862 -0.1339 + 335GLU OE1 5533 12.257 3.745 11.994 -0.2420 -0.0403 -0.2627 + 335GLU OE2 5534 12.388 3.923 12.001 0.3305 -0.3136 0.2425 + 335GLU C 5535 11.961 3.942 12.228 0.2226 -0.2898 -0.2577 + 335GLU O 5536 11.912 3.894 12.126 -0.1186 -0.0627 -0.1956 + 336THR N 5537 11.881 3.990 12.325 0.1815 -0.0878 -0.3924 + 336THR HN 5538 11.922 4.024 12.409 -0.3979 -0.3916 0.0124 + 336THR CA 5539 11.741 4.009 12.302 0.1712 0.2618 -0.0344 + 336THR HA 5540 11.709 3.922 12.247 1.6236 -0.4984 0.3203 + 336THR CB 5541 11.656 4.030 12.423 -0.1234 0.1070 -0.2250 + 336THR HB 5542 11.560 4.072 12.386 -0.1035 -1.1408 -1.7046 + 336THR OG1 5543 11.715 4.103 12.530 -0.2281 0.1554 -0.1833 + 336THR HG1 5544 11.794 4.051 12.547 0.6546 0.4382 -3.2372 + 336THR CG2 5545 11.613 3.892 12.476 -0.4389 0.2076 -0.1939 + 336THR HG21 5546 11.544 3.910 12.561 0.9471 0.3877 0.9083 + 336THR HG22 5547 11.574 3.826 12.396 -0.3779 2.0925 -1.7886 + 336THR HG23 5548 11.704 3.841 12.516 -1.7555 -2.7571 -0.9438 + 336THR C 5549 11.721 4.123 12.207 -0.0947 0.0357 -0.2528 + 336THR O 5550 11.642 4.110 12.114 -0.2049 0.2848 -0.1902 + 337ALA N 5551 11.786 4.240 12.219 -0.5588 0.2672 0.0490 + 337ALA HN 5552 11.849 4.252 12.296 -1.3399 1.0031 0.5791 + 337ALA CA 5553 11.761 4.354 12.137 -0.9491 -0.0974 -0.3458 + 337ALA HA 5554 11.656 4.377 12.146 -1.1663 -0.7356 -1.3207 + 337ALA CB 5555 11.845 4.472 12.189 -0.6623 -0.2928 -0.3702 + 337ALA HB1 5556 11.953 4.454 12.171 -0.4272 0.3871 0.3565 + 337ALA HB2 5557 11.814 4.567 12.141 0.2670 1.3852 2.3358 + 337ALA HB3 5558 11.840 4.488 12.299 -0.8666 0.8380 -0.5402 + 337ALA C 5559 11.795 4.336 11.993 0.5049 0.2207 -0.0569 + 337ALA O 5560 11.713 4.381 11.913 0.1860 -0.4584 -0.1014 + 338ARG N 5561 11.909 4.273 11.960 0.5156 0.0976 0.2186 + 338ARG HN 5562 11.978 4.250 12.028 0.1106 -0.1621 0.5434 + 338ARG CA 5563 11.938 4.256 11.821 -0.3736 0.1722 0.0191 + 338ARG HA 5564 11.908 4.346 11.769 0.7876 1.0166 0.8056 + 338ARG CB 5565 12.087 4.222 11.804 -0.4914 -0.5220 0.3634 + 338ARG HB1 5566 12.105 4.115 11.826 0.2344 -0.3606 0.5641 + 338ARG HB2 5567 12.142 4.282 11.878 0.1723 -1.2026 0.4133 + 338ARG CG 5568 12.127 4.256 11.660 -0.6449 -0.8594 0.2398 + 338ARG HG1 5569 12.146 4.365 11.665 -1.6839 -0.4877 -3.4065 + 338ARG HG2 5570 12.050 4.233 11.583 -0.3152 -0.6937 -0.1346 + 338ARG CD 5571 12.254 4.191 11.605 -0.4676 -0.2543 -0.0949 + 338ARG HD1 5572 12.294 4.238 11.512 -0.8984 -0.0097 -0.1602 + 338ARG HD2 5573 12.322 4.197 11.692 -0.2903 -0.1363 -0.2473 + 338ARG NE 5574 12.220 4.048 11.578 -0.0809 -0.4322 0.3898 + 338ARG HE 5575 12.210 3.986 11.656 1.6015 0.6268 1.4470 + 338ARG CZ 5576 12.197 3.995 11.454 -0.2515 0.5123 0.0134 + 338ARG NH1 5577 12.167 3.862 11.456 -0.6140 0.5928 -0.1962 + 338ARG HH11 5578 12.138 3.817 11.371 0.7708 -0.0014 -0.3577 + 338ARG HH12 5579 12.196 3.810 11.536 4.5880 1.4599 -1.5090 + 338ARG NH2 5580 12.188 4.065 11.337 0.7086 0.1450 -0.2772 + 338ARG HH21 5581 12.150 4.012 11.261 0.3947 -0.3948 0.2489 + 338ARG HH22 5582 12.183 4.164 11.347 1.3418 -0.0905 2.5559 + 338ARG C 5583 11.867 4.143 11.756 -0.4950 0.2388 0.0426 + 338ARG O 5584 11.824 4.153 11.641 0.0095 0.7015 -0.1071 + 339TYR N 5585 11.850 4.029 11.826 0.5838 -0.0404 -0.1478 + 339TYR HN 5586 11.904 4.021 11.909 -1.3722 -0.5172 1.0792 + 339TYR CA 5587 11.791 3.914 11.765 -0.0997 0.5092 -0.5300 + 339TYR HA 5588 11.815 3.921 11.660 -0.6370 1.9376 -0.5480 + 339TYR CB 5589 11.842 3.780 11.822 -1.2038 0.1244 -0.4611 + 339TYR HB1 5590 11.950 3.792 11.843 -1.2339 0.1918 -0.3264 + 339TYR HB2 5591 11.794 3.756 11.920 -1.8974 0.5525 -0.6918 + 339TYR CG 5592 11.826 3.661 11.733 -0.1892 -0.3221 -0.0355 + 339TYR CD1 5593 11.799 3.539 11.789 0.3321 -0.0776 0.7573 + 339TYR HD1 5594 11.808 3.528 11.896 -0.5435 0.8752 0.9299 + 339TYR CE1 5595 11.761 3.430 11.714 -0.3240 0.5358 0.1991 + 339TYR HE1 5596 11.748 3.334 11.763 0.8942 0.0941 -0.3435 + 339TYR CZ 5597 11.744 3.447 11.579 0.2317 -0.2501 0.0195 + 339TYR OH 5598 11.698 3.344 11.494 0.1199 -0.4522 0.3394 + 339TYR HH 5599 11.636 3.293 11.547 0.1580 -2.1019 -1.1950 + 339TYR CD2 5600 11.821 3.674 11.596 0.3608 -0.1236 -0.0490 + 339TYR HD2 5601 11.847 3.767 11.548 0.3907 0.7195 1.5922 + 339TYR CE2 5602 11.779 3.567 11.521 0.3810 -0.2479 0.1262 + 339TYR HE2 5603 11.770 3.587 11.415 -0.3030 -0.1545 0.1983 + 339TYR C 5604 11.644 3.932 11.762 -0.2882 -0.6829 0.6240 + 339TYR O 5605 11.580 3.883 11.669 0.7973 -0.7453 -0.0718 + 340ALA N 5606 11.584 4.011 11.853 -0.1201 -0.1113 0.2306 + 340ALA HN 5607 11.641 4.051 11.925 0.8231 0.1419 -0.6510 + 340ALA CA 5608 11.451 4.063 11.849 -0.1218 -0.1285 -0.2126 + 340ALA HA 5609 11.383 3.981 11.834 -0.7358 0.1555 1.0658 + 340ALA CB 5610 11.399 4.126 11.979 -0.0970 -0.6579 0.0529 + 340ALA HB1 5611 11.382 4.055 12.063 -0.9899 -2.0003 -1.2390 + 340ALA HB2 5612 11.297 4.165 11.957 0.3047 1.2019 1.4832 + 340ALA HB3 5613 11.454 4.214 12.018 -2.0580 -0.3070 2.0450 + 340ALA C 5614 11.427 4.155 11.734 -0.0334 -0.0486 -0.1605 + 340ALA O 5615 11.320 4.152 11.674 -0.1480 -0.2773 0.0518 + 341PHE N 5616 11.527 4.237 11.698 0.1231 -0.1102 0.1353 + 341PHE HN 5617 11.606 4.229 11.759 0.5717 -0.2789 -0.4633 + 341PHE CA 5618 11.529 4.318 11.580 -0.0776 0.2254 0.3695 + 341PHE HA 5619 11.440 4.378 11.583 0.1800 0.6534 -0.5175 + 341PHE CB 5620 11.649 4.414 11.581 0.2559 -0.1794 -0.1596 + 341PHE HB1 5621 11.750 4.368 11.576 0.9105 1.3340 -0.7578 + 341PHE HB2 5622 11.644 4.479 11.671 1.5124 0.2803 -0.4273 + 341PHE CG 5623 11.644 4.505 11.464 -0.2763 -0.6059 -0.4763 + 341PHE CD1 5624 11.726 4.494 11.354 -0.0796 -0.5369 -0.3277 + 341PHE HD1 5625 11.801 4.417 11.345 2.0633 1.3868 0.9605 + 341PHE CE1 5626 11.697 4.568 11.242 -0.1546 0.2461 0.2043 + 341PHE HE1 5627 11.770 4.569 11.162 1.3214 -1.3232 1.5374 + 341PHE CZ 5628 11.592 4.657 11.237 -0.4618 -0.1476 -0.2100 + 341PHE HZ 5629 11.586 4.718 11.148 -0.6870 -0.5896 -0.4988 + 341PHE CD2 5630 11.536 4.591 11.454 0.1898 0.0106 -0.2558 + 341PHE HD2 5631 11.456 4.591 11.525 -1.5085 -0.1298 -2.1661 + 341PHE CE2 5632 11.508 4.670 11.345 0.2033 0.6651 0.2205 + 341PHE HE2 5633 11.425 4.739 11.352 0.7855 1.3713 0.1600 + 341PHE C 5634 11.516 4.238 11.454 -0.0784 0.1915 0.3790 + 341PHE O 5635 11.450 4.282 11.360 0.4648 0.0910 -0.0469 + 342GLU N 5636 11.577 4.118 11.456 -0.5880 -0.0672 0.6300 + 342GLU HN 5637 11.626 4.083 11.535 -0.1961 -0.4986 0.1950 + 342GLU CA 5638 11.581 4.019 11.353 -0.1027 0.1372 0.4576 + 342GLU HA 5639 11.616 4.069 11.264 0.0998 -0.6193 0.1194 + 342GLU CB 5640 11.682 3.906 11.379 -0.4100 -0.2943 -0.2650 + 342GLU HB1 5641 11.724 3.935 11.477 1.2378 0.3817 -1.1675 + 342GLU HB2 5642 11.632 3.807 11.394 -0.7741 -0.0771 -0.0333 + 342GLU CG 5643 11.789 3.901 11.270 0.3199 0.0686 0.4466 + 342GLU HG1 5644 11.805 4.001 11.223 -2.1563 0.5890 0.7078 + 342GLU HG2 5645 11.879 3.856 11.317 -0.2464 -0.8421 0.6678 + 342GLU CD 5646 11.740 3.811 11.158 0.8614 0.0472 0.2200 + 342GLU OE1 5647 11.744 3.860 11.042 -0.0463 -0.4829 -0.0383 + 342GLU OE2 5648 11.711 3.690 11.178 -0.2403 0.3013 0.2191 + 342GLU C 5649 11.444 3.969 11.325 -0.1334 0.4471 0.0508 + 342GLU O 5650 11.410 3.955 11.207 0.0775 -0.5348 0.1129 + 343ARG N 5651 11.359 3.949 11.427 0.0874 -0.1912 0.1193 + 343ARG HN 5652 11.394 3.965 11.519 -1.2568 -0.4759 0.6863 + 343ARG CA 5653 11.218 3.934 11.408 0.1412 -0.0744 -0.4135 + 343ARG HA 5654 11.216 3.858 11.331 -3.0085 0.7874 -1.1773 + 343ARG CB 5655 11.150 3.882 11.536 0.2817 0.3256 -0.1667 + 343ARG HB1 5656 11.145 3.961 11.615 1.8308 -1.0442 1.3253 + 343ARG HB2 5657 11.048 3.852 11.505 0.5598 1.3832 -2.1458 + 343ARG CG 5658 11.220 3.755 11.587 0.1770 0.4585 0.3264 + 343ARG HG1 5659 11.233 3.701 11.491 -1.5324 2.1374 -0.8772 + 343ARG HG2 5660 11.317 3.790 11.628 -0.5244 1.6418 0.9839 + 343ARG CD 5661 11.148 3.671 11.692 -0.0384 0.0528 -0.1467 + 343ARG HD1 5662 11.060 3.613 11.656 -0.5392 0.9157 -0.3313 + 343ARG HD2 5663 11.229 3.601 11.722 -1.0716 -1.9178 -1.9344 + 343ARG NE 5664 11.109 3.767 11.799 -0.0362 -0.0772 -0.0268 + 343ARG HE 5665 11.081 3.860 11.777 1.2918 0.2399 -0.3750 + 343ARG CZ 5666 11.117 3.747 11.934 -1.2775 -0.2600 0.0225 + 343ARG NH1 5667 11.128 3.620 11.985 -0.0294 0.0869 0.6397 + 343ARG HH11 5668 11.123 3.541 11.924 0.1501 -0.4983 1.3842 + 343ARG HH12 5669 11.140 3.598 12.081 -1.1593 -1.2585 0.4733 + 343ARG NH2 5670 11.109 3.854 12.019 0.6036 -0.4104 0.3864 + 343ARG HH21 5671 11.099 3.946 11.981 0.7031 -0.6304 -0.1675 + 343ARG HH22 5672 11.126 3.857 12.117 2.2969 0.7991 0.0729 + 343ARG C 5673 11.153 4.058 11.357 0.4384 0.5433 0.7125 + 343ARG O 5674 11.199 4.133 11.272 0.3547 0.3201 0.4647 + 344GLY N 5675 11.028 4.079 11.403 0.3241 0.4925 0.3939 + 344GLY HN 5676 10.984 4.021 11.472 0.5939 -0.9289 -0.6076 + 344GLY CA 5677 10.944 4.187 11.361 0.2817 0.3562 0.1215 + 344GLY HA1 5678 10.964 4.204 11.256 -1.6311 1.1116 -0.1144 + 344GLY HA2 5679 10.842 4.160 11.383 -0.5933 3.8370 0.4203 + 344GLY C 5680 10.976 4.319 11.423 0.3150 0.3319 0.1468 + 344GLY O 5681 10.937 4.423 11.371 -0.0082 0.0393 -0.1937 + 345MET N 5682 11.039 4.313 11.541 -0.1351 -0.5183 0.3540 + 345MET HN 5683 11.078 4.227 11.574 0.8837 -0.2367 -0.1089 + 345MET CA 5684 11.048 4.426 11.628 0.3360 0.0894 -0.4861 + 345MET HA 5685 10.950 4.466 11.646 0.4636 0.1869 -0.0100 + 345MET CB 5686 11.106 4.382 11.764 0.5949 0.1450 -0.5626 + 345MET HB1 5687 11.197 4.327 11.733 0.8841 0.1379 0.2940 + 345MET HB2 5688 11.042 4.299 11.800 1.5827 0.2778 1.5014 + 345MET CG 5689 11.132 4.492 11.867 -0.4580 0.4239 -0.6062 + 345MET HG1 5690 11.140 4.436 11.962 -2.4151 -0.9185 -1.2157 + 345MET HG2 5691 11.033 4.542 11.881 0.3749 1.3621 1.9549 + 345MET SD 5692 11.272 4.608 11.858 -0.0526 0.0072 0.4474 + 345MET CE 5693 11.401 4.483 11.884 -0.0380 -0.0836 -0.0491 + 345MET HE1 5694 11.353 4.386 11.863 0.0065 -0.4043 1.3338 + 345MET HE2 5695 11.483 4.490 11.809 -0.3717 -1.6560 -0.5560 + 345MET HE3 5696 11.442 4.487 11.988 -0.5022 0.5503 0.1074 + 345MET C 5697 11.108 4.553 11.578 -0.0031 0.4414 0.0030 + 345MET O 5698 11.214 4.548 11.516 0.2671 -0.9744 0.5744 + 346VAL N 5699 11.047 4.668 11.610 -0.7511 0.1735 -0.4642 + 346VAL HN 5700 10.957 4.665 11.655 -0.4814 -1.2438 0.0003 + 346VAL CA 5701 11.097 4.798 11.579 0.2290 -0.0195 0.3202 + 346VAL HA 5702 11.195 4.788 11.535 0.3484 0.0993 0.5777 + 346VAL CB 5703 11.005 4.869 11.485 0.2815 -0.0871 0.1878 + 346VAL HB 5704 10.963 4.798 11.412 1.4815 0.9108 -1.4640 + 346VAL CG1 5705 11.076 4.969 11.392 -0.3881 -0.5077 -0.7873 + 346VAL HG11 5706 11.026 5.062 11.358 -1.0384 -0.5084 0.1484 + 346VAL HG12 5707 11.167 5.006 11.445 -0.4778 1.2468 -1.8839 + 346VAL HG13 5708 11.110 4.912 11.303 0.8643 -0.0843 -0.5905 + 346VAL CG2 5709 10.884 4.935 11.555 0.1455 0.1080 -0.2541 + 346VAL HG21 5710 10.840 4.860 11.623 -1.1606 1.1421 0.0368 + 346VAL HG22 5711 10.813 4.977 11.480 -0.3916 1.0933 0.7969 + 346VAL HG23 5712 10.907 5.027 11.613 -0.3904 -1.6795 2.7689 + 346VAL C 5713 11.119 4.875 11.704 -0.5424 0.6070 0.0567 + 346VAL O 5714 11.213 4.954 11.717 0.7059 -0.8983 0.2161 + 347TRP N 5715 11.040 4.850 11.810 -0.2373 -0.3815 0.0501 + 347TRP HN 5716 10.972 4.777 11.815 -1.6965 1.0686 1.5985 + 347TRP CA 5717 11.074 4.914 11.933 -0.2551 0.1562 -0.2299 + 347TRP HA 5718 11.179 4.936 11.936 -0.4384 0.9850 0.5340 + 347TRP CB 5719 10.996 5.046 11.952 -0.2326 0.1833 -0.3320 + 347TRP HB1 5720 10.979 5.085 11.850 -1.5863 -1.0758 -0.5990 + 347TRP HB2 5721 11.066 5.111 12.009 0.3032 -0.6184 -0.0748 + 347TRP CG 5722 10.867 5.065 12.024 -0.0575 -0.0105 0.0352 + 347TRP CD1 5723 10.873 5.093 12.158 0.1508 -0.0997 0.0433 + 347TRP HD1 5724 10.956 5.078 12.225 0.8031 -0.4501 -0.8497 + 347TRP NE1 5725 10.748 5.123 12.205 0.0555 -0.7196 0.1950 + 347TRP HE1 5726 10.722 5.138 12.297 -0.8494 0.7101 -0.2917 + 347TRP CE2 5727 10.662 5.111 12.099 0.0526 0.0276 0.1058 + 347TRP CD2 5728 10.730 5.074 11.984 -0.0128 0.4168 -0.0492 + 347TRP CE3 5729 10.663 5.054 11.867 0.4025 -0.0163 -0.2144 + 347TRP HE3 5730 10.714 5.022 11.778 1.1401 0.7236 -0.0586 + 347TRP CZ3 5731 10.528 5.077 11.861 0.4891 0.6160 0.1589 + 347TRP HZ3 5732 10.472 5.077 11.768 1.2784 1.6617 -0.3051 + 347TRP CZ2 5733 10.528 5.132 12.091 0.0974 0.2003 -0.1396 + 347TRP HZ2 5734 10.477 5.147 12.185 -1.3996 -1.0413 -0.7402 + 347TRP CH2 5735 10.460 5.122 11.972 0.0321 0.6702 -0.1354 + 347TRP HH2 5736 10.359 5.159 11.962 -0.1040 0.0976 -0.9526 + 347TRP C 5737 11.052 4.822 12.049 0.1600 -0.1661 -0.4089 + 347TRP O 5738 10.967 4.734 12.039 -0.7972 0.6633 0.3654 + 348GLN N 5739 11.136 4.844 12.151 0.2528 -0.0750 -0.5012 + 348GLN HN 5740 11.208 4.913 12.146 -0.1089 0.3466 -0.0058 + 348GLN CA 5741 11.143 4.757 12.265 0.1509 0.4812 -0.0702 + 348GLN HA 5742 11.111 4.656 12.244 -0.6258 0.9205 -1.0342 + 348GLN CB 5743 11.282 4.742 12.330 0.0261 0.3241 0.1616 + 348GLN HB1 5744 11.319 4.844 12.354 -0.7753 0.3806 1.1329 + 348GLN HB2 5745 11.280 4.687 12.426 0.1522 -0.1092 -0.0788 + 348GLN CG 5746 11.387 4.668 12.248 0.3623 0.1396 0.7710 + 348GLN HG1 5747 11.490 4.695 12.281 -0.3020 2.6089 0.8514 + 348GLN HG2 5748 11.376 4.710 12.145 -0.0291 0.2000 0.8395 + 348GLN CD 5749 11.358 4.519 12.241 -0.1969 0.2729 0.2038 + 348GLN OE1 5750 11.265 4.478 12.171 -0.0074 0.3829 -0.1166 + 348GLN NE2 5751 11.433 4.432 12.314 -0.1036 -0.0043 -0.2114 + 348GLN HE21 5752 11.417 4.337 12.287 0.3359 -0.6320 1.7445 + 348GLN HE22 5753 11.516 4.457 12.364 -0.4342 0.2725 0.2035 + 348GLN C 5754 11.059 4.821 12.370 -0.5040 -0.0659 -0.2514 + 348GLN O 5755 11.100 4.923 12.426 0.6359 -0.7402 0.1450 + 349ASN N 5756 10.940 4.765 12.398 -0.3533 -0.3930 -0.2477 + 349ASN HN 5757 10.921 4.683 12.344 1.4212 0.0402 -1.5602 + 349ASN CA 5758 10.840 4.797 12.494 0.0321 0.1753 -0.0461 + 349ASN HA 5759 10.843 4.904 12.507 0.1438 0.4949 -2.7621 + 349ASN CB 5760 10.704 4.758 12.434 0.0662 -0.5398 0.3246 + 349ASN HB1 5761 10.693 4.808 12.336 -1.5060 -0.4295 0.5615 + 349ASN HB2 5762 10.707 4.648 12.421 0.0089 -0.4215 -0.7229 + 349ASN CG 5763 10.584 4.803 12.517 0.0696 -0.1529 0.1325 + 349ASN OD1 5764 10.477 4.744 12.502 0.0337 -0.0935 0.1723 + 349ASN ND2 5765 10.593 4.919 12.586 0.1017 0.2656 -0.5723 + 349ASN HD21 5766 10.511 4.950 12.636 0.8181 0.5795 0.4070 + 349ASN HD22 5767 10.680 4.966 12.598 0.0825 0.1257 0.1398 + 349ASN C 5768 10.865 4.729 12.625 -0.0690 -0.0203 -0.1273 + 349ASN O 5769 10.819 4.617 12.644 -0.0911 -0.1028 -0.6387 + 350LEU N 5770 10.949 4.789 12.712 -0.0144 -0.0555 -0.1613 + 350LEU HN 5771 10.989 4.880 12.705 -0.1944 0.1310 1.2388 + 350LEU CA 5772 10.975 4.731 12.840 -0.0104 0.1192 -0.0769 + 350LEU HA 5773 10.943 4.628 12.843 1.1981 -0.2393 0.4265 + 350LEU CB 5774 11.124 4.719 12.875 -0.1081 -0.1388 0.2384 + 350LEU HB1 5775 11.128 4.643 12.956 0.8407 -0.1732 0.1659 + 350LEU HB2 5776 11.157 4.814 12.922 -0.3959 -0.4667 1.1158 + 350LEU CG 5777 11.221 4.686 12.761 -0.2319 0.3298 -0.0042 + 350LEU HG 5778 11.215 4.775 12.695 1.7383 -0.0041 -0.6484 + 350LEU CD1 5779 11.362 4.653 12.813 -0.2752 0.0707 -0.0377 + 350LEU HD11 5780 11.387 4.720 12.899 -0.2167 -1.2517 0.9669 + 350LEU HD12 5781 11.440 4.648 12.734 0.7479 -0.6535 1.0046 + 350LEU HD13 5782 11.360 4.548 12.849 1.0613 -0.2598 -0.9217 + 350LEU CD2 5783 11.178 4.554 12.694 -0.0839 0.0500 0.4568 + 350LEU HD21 5784 11.152 4.474 12.767 -1.4540 0.6319 0.6058 + 350LEU HD22 5785 11.086 4.573 12.636 0.6052 0.0291 -0.6522 + 350LEU HD23 5786 11.260 4.514 12.631 -0.7715 -0.7578 0.0690 + 350LEU C 5787 10.890 4.810 12.933 0.1677 -0.1785 0.3342 + 350LEU O 5788 10.862 4.928 12.912 0.0137 -0.2906 -0.0927 + 351GLY N 5789 10.839 4.741 13.037 -0.2676 -0.2459 0.0770 + 351GLY HN 5790 10.870 4.646 13.040 -0.7902 -0.3801 1.4122 + 351GLY CA 5791 10.742 4.785 13.132 -0.2519 0.0653 -0.0497 + 351GLY HA1 5792 10.749 4.719 13.218 -3.6862 1.1859 1.0883 + 351GLY HA2 5793 10.647 4.779 13.083 0.3381 -1.8497 -0.9595 + 351GLY C 5794 10.740 4.924 13.186 -0.0413 -0.1019 0.4117 + 351GLY O 5795 10.841 4.989 13.209 0.0824 -0.1181 -0.0830 + 352GLY N 5796 10.621 4.974 13.224 -0.1533 -0.1295 0.0968 + 352GLY HN 5797 10.543 4.930 13.181 0.0935 -0.7595 0.3013 + 352GLY CA 5798 10.612 5.103 13.285 0.0411 -0.1178 0.1028 + 352GLY HA1 5799 10.525 5.156 13.250 0.7482 -0.7524 -2.6594 + 352GLY HA2 5800 10.704 5.153 13.258 0.3127 -1.0321 -0.6538 + 352GLY C 5801 10.615 5.105 13.434 0.2506 -0.1075 0.1120 + 352GLY O 5802 10.578 5.008 13.499 -0.5333 0.1964 0.1137 + 353VAL N 5803 10.676 5.211 13.490 0.0187 0.1212 -0.0844 + 353VAL HN 5804 10.710 5.284 13.431 3.2986 -0.5629 0.8760 + 353VAL CA 5805 10.712 5.212 13.628 0.4948 0.2576 -0.2077 + 353VAL HA 5806 10.628 5.174 13.684 -0.3277 -1.1806 -2.4042 + 353VAL CB 5807 10.828 5.120 13.656 0.1265 -0.1144 0.1189 + 353VAL HB 5808 10.831 5.036 13.583 -1.1362 -0.7246 0.7665 + 353VAL CG1 5809 10.791 5.042 13.783 -0.1846 -0.0146 0.0890 + 353VAL HG11 5810 10.711 4.968 13.762 -0.2668 -0.0854 0.6519 + 353VAL HG12 5811 10.876 4.975 13.808 -1.4992 -1.2619 1.2448 + 353VAL HG13 5812 10.783 5.105 13.874 -1.7961 -0.4430 0.2558 + 353VAL CG2 5813 10.965 5.189 13.652 0.1064 -0.1001 -0.2568 + 353VAL HG21 5814 10.985 5.242 13.748 -0.9869 -0.3853 0.1301 + 353VAL HG22 5815 10.963 5.258 13.566 -1.5862 1.7112 1.2479 + 353VAL HG23 5816 11.045 5.113 13.638 -0.7584 -0.5882 -2.5204 + 353VAL C 5817 10.740 5.353 13.668 -0.2399 0.2293 0.3986 + 353VAL O 5818 10.708 5.437 13.585 0.2224 0.3346 0.3274 + 354GLU N 5819 10.771 5.381 13.796 0.3245 -0.7032 0.4763 + 354GLU HN 5820 10.779 5.310 13.865 -0.4570 1.0319 2.3610 + 354GLU CA 5821 10.774 5.513 13.852 0.0590 -0.2886 -0.4943 + 354GLU HA 5822 10.681 5.557 13.819 -0.3404 -1.2485 -0.6721 + 354GLU CB 5823 10.776 5.496 14.004 0.6667 -0.1614 -0.4859 + 354GLU HB1 5824 10.877 5.464 14.038 0.0577 -1.3308 0.2543 + 354GLU HB2 5825 10.710 5.412 14.034 1.8116 -1.1333 -0.7037 + 354GLU CG 5826 10.739 5.620 14.086 0.3899 -0.2696 -0.4440 + 354GLU HG1 5827 10.637 5.664 14.078 0.7710 0.4719 -1.2300 + 354GLU HG2 5828 10.815 5.699 14.064 -0.8986 0.5929 -1.8034 + 354GLU CD 5829 10.750 5.587 14.234 0.1584 -0.1673 -0.4079 + 354GLU OE1 5830 10.669 5.512 14.294 -0.0512 0.2821 -0.1196 + 354GLU OE2 5831 10.848 5.629 14.301 -0.1761 -0.4109 0.2443 + 354GLU C 5832 10.889 5.593 13.800 0.2848 -0.0614 0.3729 + 354GLU O 5833 11.000 5.539 13.794 -0.1896 -0.9898 -0.1676 + 355ASN N 5834 10.870 5.716 13.748 0.4164 -0.1030 0.2208 + 355ASN HN 5835 10.786 5.764 13.772 1.6213 2.8187 -1.4860 + 355ASN CA 5836 10.959 5.784 13.660 -0.1632 0.2353 -0.0913 + 355ASN HA 5837 10.999 5.716 13.586 0.2598 0.5462 -0.1430 + 355ASN CB 5838 10.906 5.914 13.596 -0.5145 0.0296 -0.2062 + 355ASN HB1 5839 10.981 5.953 13.524 -3.5215 0.7697 -2.9578 + 355ASN HB2 5840 10.825 5.883 13.527 0.1402 0.3287 -1.1378 + 355ASN CG 5841 10.844 6.013 13.693 -0.1676 0.3659 -0.3195 + 355ASN OD1 5842 10.767 5.982 13.784 0.3532 -0.1475 -0.0586 + 355ASN ND2 5843 10.879 6.143 13.676 0.2065 0.2148 -0.7189 + 355ASN HD21 5844 10.840 6.215 13.733 -2.6278 -0.5654 -1.6592 + 355ASN HD22 5845 10.929 6.175 13.595 -1.7896 -2.8954 -3.1757 + 355ASN C 5846 11.080 5.834 13.731 0.2018 -0.7564 -0.0040 + 355ASN O 5847 11.186 5.853 13.672 -0.0827 -0.2706 -0.3472 + 356SER N 5848 11.070 5.862 13.862 0.1169 -0.2745 -0.1083 + 356SER HN 5849 10.980 5.868 13.906 -0.5800 -0.9914 -1.4241 + 356SER CA 5850 11.180 5.906 13.942 0.0383 -0.1678 -0.0718 + 356SER HA 5851 11.273 5.883 13.892 1.1430 -0.6779 2.2375 + 356SER CB 5852 11.170 6.056 13.975 -0.0769 -0.1668 -0.0622 + 356SER HB1 5853 11.168 6.109 13.878 1.7065 0.2584 0.1363 + 356SER HB2 5854 11.080 6.076 14.038 1.6420 2.0948 1.6902 + 356SER OG 5855 11.276 6.091 14.063 -0.3045 0.2257 0.0496 + 356SER HG1 5856 11.259 6.056 14.151 -1.3794 1.5323 0.3736 + 356SER C 5857 11.173 5.828 14.068 0.3171 -0.6624 -0.3637 + 356SER O 5858 11.080 5.835 14.149 0.2498 -0.6546 -0.4369 + 357LEU N 5859 11.286 5.761 14.097 0.5691 -0.1450 -0.1581 + 357LEU HN 5860 11.369 5.770 14.042 1.7193 -0.6440 1.4974 + 357LEU CA 5861 11.306 5.698 14.224 0.2486 -0.2104 -0.1364 + 357LEU HA 5862 11.227 5.627 14.244 -0.7844 0.1994 -2.7339 + 357LEU CB 5863 11.449 5.646 14.242 0.3468 -0.1403 -0.6682 + 357LEU HB1 5864 11.456 5.599 14.342 -0.5433 2.0841 0.4372 + 357LEU HB2 5865 11.520 5.731 14.241 -0.6918 0.7126 -1.3078 + 357LEU CG 5866 11.507 5.543 14.143 -0.0670 -0.3495 -0.6893 + 357LEU HG 5867 11.427 5.477 14.105 0.1403 -0.9878 -0.0099 + 357LEU CD1 5868 11.609 5.445 14.204 0.2915 0.3643 -0.1232 + 357LEU HD11 5869 11.548 5.361 14.243 1.8040 -0.2242 0.9906 + 357LEU HD12 5870 11.672 5.474 14.290 1.1181 -4.2102 0.8386 + 357LEU HD13 5871 11.665 5.395 14.122 -0.2260 -0.2372 -0.1064 + 357LEU CD2 5872 11.568 5.602 14.014 -0.1351 0.2841 -0.4316 + 357LEU HD21 5873 11.663 5.657 14.032 0.5779 -0.6243 -1.4671 + 357LEU HD22 5874 11.498 5.677 13.971 -2.1719 -1.4997 -0.2314 + 357LEU HD23 5875 11.582 5.524 13.936 1.4867 -0.2900 0.4344 + 357LEU C 5876 11.300 5.804 14.328 -0.2326 -0.2223 -0.1420 + 357LEU O 5877 11.357 5.911 14.313 0.0676 -0.4034 -0.2825 + 358ASN N 5878 11.242 5.774 14.446 0.5372 -0.4210 0.1835 + 358ASN HN 5879 11.190 5.691 14.463 -1.4667 0.9790 0.9305 + 358ASN CA 5880 11.311 5.818 14.563 -0.2238 0.3567 0.3380 + 358ASN HA 5881 11.389 5.890 14.542 -0.4031 0.5753 0.4384 + 358ASN CB 5882 11.204 5.881 14.654 0.2637 0.3186 0.9251 + 358ASN HB1 5883 11.101 5.840 14.641 0.4632 0.1142 0.0683 + 358ASN HB2 5884 11.215 5.869 14.764 0.0490 -0.3752 0.8727 + 358ASN CG 5885 11.206 6.029 14.617 0.0048 0.0593 -0.1344 + 358ASN OD1 5886 11.127 6.079 14.538 -0.3614 -0.5035 -0.1420 + 358ASN ND2 5887 11.288 6.106 14.693 -0.7799 0.3901 0.3704 + 358ASN HD21 5888 11.291 6.206 14.687 0.3033 0.5475 3.2360 + 358ASN HD22 5889 11.357 6.076 14.758 -0.2355 -1.0946 -0.9207 + 358ASN C 5890 11.367 5.697 14.628 -0.2013 -0.0942 -0.5236 + 358ASN O 5891 11.294 5.606 14.665 0.0969 -0.0457 0.1885 + 359GLY N 5892 11.501 5.683 14.633 -0.2544 -0.1817 0.5930 + 359GLY HN 5893 11.552 5.761 14.597 0.8653 -1.2467 -0.1067 + 359GLY CA 5894 11.568 5.570 14.690 0.2190 -0.1725 0.0482 + 359GLY HA1 5895 11.563 5.576 14.798 0.7884 0.0430 0.0641 + 359GLY HA2 5896 11.672 5.565 14.661 0.3674 1.8871 0.2039 + 359GLY C 5897 11.516 5.435 14.657 0.4060 -0.1726 -0.2298 + 359GLY O 5898 11.475 5.407 14.545 -0.3445 0.2606 -0.0687 + 360GLY N 5899 11.520 5.346 14.759 -0.2595 -0.0020 -0.0524 + 360GLY HN 5900 11.578 5.365 14.838 -0.2810 0.1102 -0.0649 + 360GLY CA 5901 11.442 5.226 14.761 0.2106 -0.2959 0.6695 + 360GLY HA1 5902 11.505 5.141 14.782 3.3108 1.9360 0.5084 + 360GLY HA2 5903 11.376 5.222 14.676 1.0264 -0.4161 0.0293 + 360GLY C 5904 11.351 5.228 14.878 -0.4718 -0.0842 0.1330 + 360GLY O 5905 11.380 5.171 14.983 -0.9848 -1.0060 -0.2164 + 361LEU N 5906 11.243 5.308 14.870 0.0558 0.6656 0.4872 + 361LEU HN 5907 11.227 5.369 14.793 -1.7535 -0.6876 -0.2348 + 361LEU CA 5908 11.148 5.302 14.977 -0.1111 0.2941 0.3157 + 361LEU HA 5909 11.193 5.292 15.074 -0.2382 -0.3335 0.3064 + 361LEU CB 5910 11.076 5.438 14.989 -0.5923 0.0669 -0.0253 + 361LEU HB1 5911 11.099 5.487 14.892 -0.0754 -0.9232 -0.4059 + 361LEU HB2 5912 10.967 5.431 15.013 -0.7194 -1.5341 -1.0013 + 361LEU CG 5913 11.130 5.534 15.096 -0.0344 0.0412 -0.2784 + 361LEU HG 5914 11.075 5.629 15.080 -0.8248 -0.5348 -1.0451 + 361LEU CD1 5915 11.279 5.566 15.077 0.2085 -0.7775 0.1896 + 361LEU HD11 5916 11.305 5.643 15.153 -0.0770 0.2731 -0.7787 + 361LEU HD12 5917 11.293 5.612 14.977 0.1705 0.7209 0.8708 + 361LEU HD13 5918 11.349 5.479 15.077 1.7290 0.4446 0.7858 + 361LEU CD2 5919 11.110 5.479 15.238 0.2798 -0.1731 -0.3169 + 361LEU HD21 5920 11.173 5.389 15.252 -2.2089 -1.8126 0.4464 + 361LEU HD22 5921 11.162 5.552 15.304 1.2611 -1.2398 0.0891 + 361LEU HD23 5922 11.002 5.475 15.264 0.3572 -1.1438 -0.1238 + 361LEU C 5923 11.048 5.192 14.975 0.4477 -0.2125 0.1477 + 361LEU O 5924 11.015 5.134 14.871 -0.1273 -0.1277 0.2778 + 362TYR N 5925 11.005 5.144 15.093 0.3232 -0.0584 0.1585 + 362TYR HN 5926 11.018 5.196 15.177 -0.7194 -0.8055 0.7862 + 362TYR CA 5927 10.942 5.017 15.112 -0.2972 0.2565 0.2314 + 362TYR HA 5928 10.989 4.937 15.056 0.0774 1.2110 -0.8247 + 362TYR CB 5929 10.940 4.997 15.264 0.1741 0.0144 0.2106 + 362TYR HB1 5930 10.862 4.923 15.292 1.8303 -0.8676 2.5778 + 362TYR HB2 5931 10.921 5.095 15.312 -0.5056 0.1541 -0.3538 + 362TYR CG 5932 11.070 4.944 15.316 0.1449 -0.0971 0.1654 + 362TYR CD1 5933 11.059 4.856 15.422 0.2785 -0.0126 0.2557 + 362TYR HD1 5934 10.965 4.828 15.465 0.5227 -1.2044 0.0276 + 362TYR CE1 5935 11.167 4.782 15.465 0.2851 -0.0731 0.1124 + 362TYR HE1 5936 11.164 4.694 15.528 -0.4272 0.3188 0.6231 + 362TYR CZ 5937 11.289 4.807 15.407 0.1663 0.4118 0.0498 + 362TYR OH 5938 11.398 4.722 15.439 0.2678 0.7900 0.6924 + 362TYR HH 5939 11.459 4.748 15.369 2.1646 0.3058 2.1755 + 362TYR CD2 5940 11.195 4.972 15.268 -0.0136 0.1046 -0.1274 + 362TYR HD2 5941 11.208 5.045 15.190 -0.2454 0.4588 0.1711 + 362TYR CE2 5942 11.307 4.907 15.315 0.0776 0.2770 -0.1178 + 362TYR HE2 5943 11.403 4.927 15.268 0.5757 -2.4418 -0.2484 + 362TYR C 5944 10.800 5.012 15.069 -0.1508 0.2207 -0.2548 + 362TYR O 5945 10.728 5.112 15.072 -0.3199 0.0742 0.4084 + 363GLN N 5946 10.745 4.895 15.034 -0.4206 0.2871 -0.0622 + 363GLN HN 5947 10.804 4.816 15.016 1.6499 1.7636 0.2539 + 363GLN CA 5948 10.608 4.859 15.052 -0.1622 -0.5015 0.3059 + 363GLN HA 5949 10.552 4.952 15.049 -0.9225 -0.9533 0.3103 + 363GLN CB 5950 10.556 4.750 14.956 -0.4282 -0.4891 0.4408 + 363GLN HB1 5951 10.476 4.690 15.005 -1.1560 0.4056 0.3672 + 363GLN HB2 5952 10.640 4.690 14.917 0.7766 1.3472 0.2064 + 363GLN CG 5953 10.476 4.818 14.844 0.4820 -0.0228 0.0676 + 363GLN HG1 5954 10.390 4.878 14.880 1.7020 1.3342 0.7191 + 363GLN HG2 5955 10.427 4.742 14.779 0.6631 2.1459 -2.6090 + 363GLN CD 5956 10.567 4.893 14.748 0.3484 0.0914 0.0456 + 363GLN OE1 5957 10.604 4.847 14.641 0.8604 0.2888 0.1304 + 363GLN NE2 5958 10.609 5.020 14.775 -0.2467 0.1480 0.6952 + 363GLN HE21 5959 10.664 5.068 14.708 -0.7153 -1.7449 -1.0823 + 363GLN HE22 5960 10.589 5.052 14.868 -1.1154 1.2908 0.1131 + 363GLN C 5961 10.601 4.816 15.194 -0.5864 -0.1637 0.3918 + 363GLN O 5962 10.568 4.899 15.279 -0.1004 -0.0857 0.4896 + 364PHE N 5963 10.624 4.688 15.231 -0.2749 -0.2528 -0.1026 + 364PHE HN 5964 10.644 4.622 15.159 -0.4383 1.3368 -1.6274 + 364PHE CA 5965 10.647 4.658 15.369 -0.2139 0.1980 -0.0093 + 364PHE HA 5966 10.659 4.752 15.421 0.3268 1.3996 -2.2570 + 364PHE CB 5967 10.527 4.572 15.411 0.0988 -0.2010 0.0680 + 364PHE HB1 5968 10.433 4.593 15.355 -0.5108 -0.5734 0.9719 + 364PHE HB2 5969 10.544 4.462 15.410 -1.0736 -0.3805 -0.8739 + 364PHE CG 5970 10.513 4.613 15.553 -0.1897 -0.0597 0.0004 + 364PHE CD1 5971 10.428 4.715 15.589 0.4493 0.4471 0.0638 + 364PHE HD1 5972 10.364 4.755 15.512 1.8196 3.0768 0.3041 + 364PHE CE1 5973 10.429 4.781 15.710 -0.6058 0.1081 0.2715 + 364PHE HE1 5974 10.356 4.856 15.734 1.4640 1.5607 2.0826 + 364PHE CZ 5975 10.529 4.742 15.797 -0.2552 0.0455 -0.1465 + 364PHE HZ 5976 10.540 4.802 15.887 -2.2806 -0.5004 0.4617 + 364PHE CD2 5977 10.597 4.566 15.651 0.1190 0.4642 -0.0119 + 364PHE HD2 5978 10.671 4.492 15.625 -0.3129 -0.0727 0.2617 + 364PHE CE2 5979 10.613 4.638 15.768 0.0673 0.2189 0.1502 + 364PHE HE2 5980 10.688 4.609 15.840 -0.2172 -2.5202 -0.6337 + 364PHE C 5981 10.779 4.589 15.376 -0.1644 0.3384 0.3407 + 364PHE O 5982 10.863 4.622 15.459 0.1819 0.3646 -0.0166 + 365LYS N 5983 10.797 4.491 15.286 0.2442 -0.0923 0.8970 + 365LYS HN 5984 10.724 4.465 15.223 0.3180 -0.0432 0.7971 + 365LYS CA 5985 10.905 4.397 15.278 0.0113 -0.3026 0.1901 + 365LYS HA 5986 10.983 4.424 15.347 -1.0895 -0.7804 1.6186 + 365LYS CB 5987 10.837 4.262 15.306 0.1334 -0.2205 0.9017 + 365LYS HB1 5988 10.740 4.262 15.251 0.7265 -0.4822 -0.1272 + 365LYS HB2 5989 10.823 4.234 15.413 1.8630 -2.5554 0.5053 + 365LYS CG 5990 10.902 4.142 15.236 -0.0321 -0.0345 0.4269 + 365LYS HG1 5991 11.003 4.127 15.280 2.2384 3.9662 -3.4324 + 365LYS HG2 5992 10.909 4.162 15.127 3.0941 -2.0939 0.2383 + 365LYS CD 5993 10.818 4.015 15.257 0.0936 -0.1831 0.0499 + 365LYS HD1 5994 10.835 3.977 15.153 2.4077 -0.9583 0.7087 + 365LYS HD2 5995 10.711 4.043 15.262 -0.6385 -2.3808 -2.5013 + 365LYS CE 5996 10.851 3.913 15.366 -0.0082 -0.2123 0.0503 + 365LYS HE1 5997 10.960 3.894 15.364 0.0502 0.2642 -1.6545 + 365LYS HE2 5998 10.815 3.933 15.469 3.6983 0.0782 1.3201 + 365LYS NZ 5999 10.801 3.779 15.329 -0.2947 -0.0284 -0.2326 + 365LYS HZ1 6000 10.861 3.768 15.245 1.0013 -3.7188 1.1771 + 365LYS HZ2 6001 10.699 3.758 15.319 -0.4724 0.7111 -0.0427 + 365LYS HZ3 6002 10.844 3.729 15.409 1.3814 3.2765 0.9550 + 365LYS C 6003 10.974 4.418 15.148 -0.2891 0.7885 0.2061 + 365LYS O 6004 11.095 4.438 15.138 -0.0750 -0.3194 0.6148 + 366GLU N 6005 10.900 4.442 15.038 0.0930 -1.0247 -0.4479 + 366GLU HN 6006 10.803 4.424 15.031 0.2651 -1.7534 -1.0516 + 366GLU CA 6007 10.958 4.481 14.912 -0.1732 0.0597 -0.2434 + 366GLU HA 6008 11.054 4.431 14.911 -0.2202 -0.0267 -0.2048 + 366GLU CB 6009 10.863 4.423 14.806 -0.3655 -0.0045 -0.0396 + 366GLU HB1 6010 10.860 4.317 14.839 -0.1586 1.3187 4.2238 + 366GLU HB2 6011 10.760 4.464 14.819 -0.4963 -1.1624 2.5814 + 366GLU CG 6012 10.920 4.439 14.664 0.2249 -0.8484 0.0971 + 366GLU HG1 6013 10.932 4.545 14.633 -0.1609 -0.6429 0.6433 + 366GLU HG2 6014 11.014 4.380 14.662 1.0998 0.4448 2.1259 + 366GLU CD 6015 10.824 4.370 14.568 0.2979 -0.9626 0.1126 + 366GLU OE1 6016 10.860 4.348 14.450 -1.0782 -0.3627 -0.4158 + 366GLU OE2 6017 10.705 4.346 14.602 0.1174 0.1913 0.3481 + 366GLU C 6018 10.971 4.629 14.904 0.0556 0.0811 0.5011 + 366GLU O 6019 10.910 4.713 14.969 -0.4699 0.2812 -0.2601 + 367LYS N 6020 11.066 4.672 14.819 -0.2333 0.4070 0.3413 + 367LYS HN 6021 11.117 4.610 14.760 0.0997 0.4106 0.6206 + 367LYS CA 6022 11.105 4.809 14.814 0.2740 0.2654 0.2457 + 367LYS HA 6023 11.035 4.875 14.863 0.9373 -0.2224 1.8502 + 367LYS CB 6024 11.237 4.840 14.887 0.2734 0.7224 0.0330 + 367LYS HB1 6025 11.249 4.772 14.974 0.3703 -1.3702 -1.6153 + 367LYS HB2 6026 11.218 4.943 14.926 1.7243 1.2249 -0.5603 + 367LYS CG 6027 11.365 4.852 14.805 0.1004 0.1886 -0.3244 + 367LYS HG1 6028 11.368 4.939 14.736 -0.0182 0.6356 0.2318 + 367LYS HG2 6029 11.441 4.878 14.882 0.7099 -1.4106 -0.3886 + 367LYS CD 6030 11.415 4.730 14.727 0.0205 0.0341 -0.1486 + 367LYS HD1 6031 11.522 4.752 14.704 0.3070 -0.6937 0.5392 + 367LYS HD2 6032 11.356 4.720 14.633 -1.7136 0.1495 0.9285 + 367LYS CE 6033 11.410 4.601 14.809 -0.3336 -0.1466 -0.4499 + 367LYS HE1 6034 11.312 4.573 14.852 0.0448 0.5412 0.8379 + 367LYS HE2 6035 11.487 4.600 14.889 -0.9000 -0.3159 0.0886 + 367LYS NZ 6036 11.442 4.488 14.719 0.3624 -0.3178 0.0050 + 367LYS HZ1 6037 11.383 4.495 14.634 0.4549 -0.2661 -0.0488 + 367LYS HZ2 6038 11.412 4.395 14.757 0.4503 -0.4368 -0.2226 + 367LYS HZ3 6039 11.542 4.492 14.694 0.6293 1.7063 1.3600 + 367LYS C 6040 11.090 4.853 14.672 -0.3020 -0.1009 0.1922 + 367LYS O 6041 11.131 4.775 14.586 -0.1577 0.4137 -0.2041 + 368PHE N 6042 11.022 4.965 14.640 -0.0274 0.0155 0.0084 + 368PHE HN 6043 10.995 5.030 14.710 0.8519 -0.0211 0.3848 + 368PHE CA 6044 10.998 4.999 14.503 -0.1725 -0.3321 -0.0486 + 368PHE HA 6045 11.049 4.923 14.445 -1.0544 -0.0877 -1.1479 + 368PHE CB 6046 10.849 5.002 14.462 -0.1471 0.3002 -0.1045 + 368PHE HB1 6047 10.818 5.096 14.413 0.8765 -0.6521 -2.5913 + 368PHE HB2 6048 10.774 4.989 14.543 1.3596 1.5024 1.4926 + 368PHE CG 6049 10.829 4.895 14.360 0.0996 -0.2725 0.4395 + 368PHE CD1 6050 10.802 4.925 14.229 0.6877 0.2236 0.4328 + 368PHE HD1 6051 10.769 5.025 14.203 0.0590 -0.2013 -0.4048 + 368PHE CE1 6052 10.825 4.830 14.133 0.0671 0.3487 0.1566 + 368PHE HE1 6053 10.808 4.854 14.029 -2.0512 0.8866 0.6177 + 368PHE CZ 6054 10.874 4.706 14.166 -0.1256 0.2143 -0.0751 + 368PHE HZ 6055 10.904 4.626 14.099 -0.2319 1.5088 -1.6798 + 368PHE CD2 6056 10.856 4.766 14.400 -0.6159 -0.5854 -0.0815 + 368PHE HD2 6057 10.880 4.743 14.503 0.9661 -0.7899 -0.4972 + 368PHE CE2 6058 10.880 4.675 14.300 -0.4193 -0.4063 -0.2052 + 368PHE HE2 6059 10.929 4.582 14.326 0.9190 -0.4317 -2.7368 + 368PHE C 6060 11.058 5.130 14.468 -0.9016 -0.0413 -0.2201 + 368PHE O 6061 11.025 5.235 14.523 -0.2982 0.0414 -0.0210 + 369ASN N 6062 11.145 5.132 14.366 -0.3364 0.5812 0.2780 + 369ASN HN 6063 11.150 5.041 14.326 -1.6182 0.6375 -0.0129 + 369ASN CA 6064 11.223 5.241 14.316 0.0173 -0.3144 -1.1288 + 369ASN HA 6065 11.251 5.303 14.399 0.2374 -0.5599 -1.0273 + 369ASN CB 6066 11.152 5.337 14.219 -0.0253 0.2165 -0.5827 + 369ASN HB1 6067 11.215 5.398 14.151 0.0892 0.9626 0.1997 + 369ASN HB2 6068 11.090 5.415 14.268 -0.5782 -0.4961 -0.1526 + 369ASN CG 6069 11.052 5.257 14.136 0.0899 -0.4982 -0.0100 + 369ASN OD1 6070 10.948 5.207 14.178 0.0782 -0.1444 0.4175 + 369ASN ND2 6071 11.075 5.249 14.002 0.6488 -0.0316 0.0596 + 369ASN HD21 6072 11.159 5.291 13.967 0.5686 -1.4296 -1.8015 + 369ASN HD22 6073 10.996 5.217 13.951 0.9470 -0.1823 -0.3018 + 369ASN C 6074 11.343 5.176 14.256 0.3507 -0.5644 -0.2136 + 369ASN O 6075 11.390 5.218 14.150 -0.1141 -0.5920 -0.4247 + 370PRO N 6076 11.403 5.073 14.310 0.0148 -0.7450 -0.1910 + 370PRO CD 6077 11.422 5.068 14.454 -0.3873 -0.0543 -0.1133 + 370PRO HD1 6078 11.341 5.016 14.510 0.8557 -1.4093 0.4370 + 370PRO HD2 6079 11.442 5.169 14.497 -1.7821 0.7214 -1.2693 + 370PRO CA 6080 11.506 5.000 14.243 0.5628 -0.0500 -0.1170 + 370PRO HA 6081 11.579 5.076 14.221 0.3829 0.0173 -0.4926 + 370PRO CB 6082 11.561 4.899 14.344 0.2681 0.2492 0.3451 + 370PRO HB1 6083 11.503 4.807 14.362 -0.9814 1.2168 1.2377 + 370PRO HB2 6084 11.670 4.879 14.332 -0.0121 -0.3856 -1.1202 + 370PRO CG 6085 11.548 4.982 14.473 -0.4632 -0.0426 0.4650 + 370PRO HG1 6086 11.636 5.049 14.488 -2.0537 1.5149 2.8516 + 370PRO HG2 6087 11.536 4.914 14.559 -0.6896 0.7593 1.0661 + 370PRO C 6088 11.482 4.940 14.109 0.0373 -0.4909 0.1755 + 370PRO O 6089 11.582 4.921 14.039 0.3387 0.0921 0.4467 + 371THR N 6090 11.359 4.910 14.065 0.0788 -0.3313 -0.0570 + 371THR HN 6091 11.275 4.918 14.118 1.0347 -0.2168 1.4449 + 371THR CA 6092 11.342 4.866 13.930 -0.2377 -0.4959 0.0298 + 371THR HA 6093 11.402 4.777 13.915 -1.8919 -1.8614 1.4265 + 371THR CB 6094 11.207 4.818 13.885 -0.1983 0.0238 -0.6538 + 371THR HB 6095 11.187 4.812 13.776 2.6015 1.8277 -1.2863 + 371THR OG1 6096 11.101 4.889 13.946 -0.0664 0.1954 -0.6376 + 371THR HG1 6097 11.031 4.834 13.911 0.6630 -0.6423 -0.7847 + 371THR CG2 6098 11.207 4.676 13.944 -0.1248 0.3610 0.1396 + 371THR HG21 6099 11.251 4.666 14.046 0.8088 -1.3960 -0.4425 + 371THR HG22 6100 11.104 4.634 13.957 0.1720 -0.9157 -1.6750 + 371THR HG23 6101 11.269 4.602 13.889 0.5890 1.1521 -0.1131 + 371THR C 6102 11.387 4.958 13.822 0.1318 -0.0322 0.5872 + 371THR O 6103 11.450 4.922 13.722 -0.1620 0.1238 0.3419 + 372ILE N 6104 11.360 5.089 13.837 0.1954 0.0788 -0.2378 + 372ILE HN 6105 11.313 5.118 13.920 -0.8934 -0.9217 -0.5138 + 372ILE CA 6106 11.402 5.192 13.747 -0.2339 0.2009 -0.2923 + 372ILE HA 6107 11.398 5.150 13.648 1.3737 1.3052 -0.8148 + 372ILE CB 6108 11.315 5.314 13.730 -0.2713 0.2163 0.0126 + 372ILE HB 6109 11.212 5.274 13.740 -0.6840 1.3774 0.3558 + 372ILE CG2 6110 11.344 5.418 13.839 0.2775 -0.1335 0.1981 + 372ILE HG21 6111 11.249 5.469 13.866 0.3422 0.1719 -0.1559 + 372ILE HG22 6112 11.419 5.494 13.809 -0.0441 -0.9043 -2.6125 + 372ILE HG23 6113 11.375 5.370 13.934 -0.8822 -1.0169 0.1362 + 372ILE CG1 6114 11.314 5.389 13.596 -0.1946 -0.6409 -0.4762 + 372ILE HG11 6115 11.284 5.328 13.508 -2.2661 0.3024 -0.4333 + 372ILE HG12 6116 11.412 5.436 13.573 -1.2768 1.1498 -1.4022 + 372ILE CD 6117 11.226 5.514 13.594 -0.0323 -0.5262 0.0916 + 372ILE HD1 6118 11.256 5.585 13.674 0.8093 0.3069 -0.9777 + 372ILE HD2 6119 11.118 5.488 13.602 0.1911 -1.3245 0.5377 + 372ILE HD3 6120 11.231 5.575 13.502 1.8960 2.5364 2.2039 + 372ILE C 6121 11.546 5.224 13.759 -0.3846 0.7511 0.1019 + 372ILE O 6122 11.603 5.284 13.668 0.1386 -0.0849 -0.1215 + 373GLU N 6123 11.616 5.194 13.870 -0.7378 0.0771 0.1452 + 373GLU HN 6124 11.578 5.134 13.941 -0.6439 -1.2735 -0.9489 + 373GLU CA 6125 11.759 5.201 13.862 -0.7189 -0.2878 0.1530 + 373GLU HA 6126 11.783 5.294 13.813 0.2768 -0.6511 -0.0453 + 373GLU CB 6127 11.827 5.197 13.999 -0.3292 -0.0545 -0.0352 + 373GLU HB1 6128 11.760 5.235 14.080 0.6006 0.8792 0.2980 + 373GLU HB2 6129 11.853 5.093 14.026 -0.3343 0.3309 1.4512 + 373GLU CG 6130 11.947 5.292 14.005 -0.5508 0.2700 -0.8229 + 373GLU HG1 6131 11.984 5.294 14.110 -1.2789 1.7485 -0.5860 + 373GLU HG2 6132 11.919 5.398 13.984 -1.8116 -0.2699 -1.8641 + 373GLU CD 6133 12.064 5.272 13.910 0.0499 -0.2777 0.0228 + 373GLU OE1 6134 12.086 5.360 13.823 -0.2740 0.0288 0.2588 + 373GLU OE2 6135 12.143 5.177 13.935 0.5604 0.1066 -0.1336 + 373GLU C 6136 11.813 5.093 13.774 -0.4489 0.1130 -0.1696 + 373GLU O 6137 11.892 5.117 13.684 0.1740 -0.1608 0.3018 + 374GLU N 6138 11.756 4.974 13.804 0.1949 -0.1662 -0.0400 + 374GLU HN 6139 11.684 4.968 13.872 0.7615 -0.1431 0.5705 + 374GLU CA 6140 11.802 4.846 13.761 -0.1400 -0.1856 -0.3431 + 374GLU HA 6141 11.910 4.848 13.775 -0.5819 0.2883 3.0748 + 374GLU CB 6142 11.730 4.741 13.848 -0.4511 -0.1430 -0.5421 + 374GLU HB1 6143 11.759 4.766 13.952 -0.1650 2.3848 -1.2218 + 374GLU HB2 6144 11.620 4.752 13.841 -0.4728 -1.4575 -2.2860 + 374GLU CG 6145 11.760 4.598 13.804 -0.2430 -0.0472 -0.7003 + 374GLU HG1 6146 11.701 4.581 13.711 -2.8154 -1.0897 1.1097 + 374GLU HG2 6147 11.866 4.576 13.778 -0.1073 1.9503 -1.8964 + 374GLU CD 6148 11.718 4.495 13.908 0.5643 -0.2025 -0.5319 + 374GLU OE1 6149 11.780 4.488 14.018 0.2544 -0.7844 -0.4019 + 374GLU OE2 6150 11.616 4.427 13.881 0.4563 -0.1261 -0.2966 + 374GLU C 6151 11.797 4.817 13.615 -0.2697 0.3417 -0.4480 + 374GLU O 6152 11.893 4.767 13.557 -0.4400 -0.4978 -0.0192 + 375TYR N 6153 11.681 4.847 13.554 -0.8765 -0.5941 0.2440 + 375TYR HN 6154 11.606 4.889 13.605 -2.5763 -1.9054 -1.1735 + 375TYR CA 6155 11.657 4.818 13.416 -0.3286 0.0603 0.0046 + 375TYR HA 6156 11.740 4.758 13.384 0.8059 1.7667 -0.2518 + 375TYR CB 6157 11.533 4.726 13.417 -0.1645 -0.1693 0.0011 + 375TYR HB1 6158 11.440 4.779 13.446 -1.0051 -1.2251 -0.8129 + 375TYR HB2 6159 11.554 4.654 13.498 -1.4709 -0.3176 0.2074 + 375TYR CG 6160 11.519 4.641 13.295 0.3762 -0.0220 -0.1609 + 375TYR CD1 6161 11.446 4.525 13.300 -0.3126 0.3969 -0.3527 + 375TYR HD1 6162 11.403 4.505 13.398 1.4257 1.0157 0.5398 + 375TYR CE1 6163 11.432 4.434 13.198 -0.4758 0.1172 -0.0844 + 375TYR HE1 6164 11.364 4.351 13.211 0.4717 -0.9482 -1.9823 + 375TYR CZ 6165 11.486 4.469 13.077 -0.2486 0.4447 0.1020 + 375TYR OH 6166 11.469 4.378 12.970 0.0063 -0.1537 0.5770 + 375TYR HH 6167 11.509 4.297 13.002 -0.1672 -0.7285 -0.6810 + 375TYR CD2 6168 11.579 4.664 13.174 -0.1128 0.1490 -0.3762 + 375TYR HD2 6169 11.640 4.752 13.157 0.4591 -0.3793 -1.0688 + 375TYR CE2 6170 11.557 4.586 13.063 -0.7877 0.6850 -0.6201 + 375TYR HE2 6171 11.613 4.605 12.973 0.3387 -1.8644 -0.4657 + 375TYR C 6172 11.654 4.944 13.337 0.2508 0.0234 -0.0729 + 375TYR O 6173 11.593 4.958 13.231 -0.6128 -0.2561 0.3822 + 376LEU N 6174 11.730 5.048 13.377 0.0361 0.0129 0.3408 + 376LEU HN 6175 11.773 5.045 13.467 -1.6440 0.7903 1.2004 + 376LEU CA 6176 11.763 5.163 13.298 0.3612 0.0113 0.4828 + 376LEU HA 6177 11.718 5.154 13.200 0.1934 -1.4676 0.6778 + 376LEU CB 6178 11.717 5.289 13.372 0.0008 -0.0411 0.3495 + 376LEU HB1 6179 11.803 5.326 13.432 0.0933 1.6432 -0.7828 + 376LEU HB2 6180 11.638 5.257 13.443 0.1932 0.1082 0.6433 + 376LEU CG 6181 11.643 5.387 13.279 0.1972 0.1290 0.3761 + 376LEU HG 6182 11.700 5.398 13.184 0.0101 -2.2584 -0.0389 + 376LEU CD1 6183 11.636 5.523 13.349 0.2982 -0.1805 0.9820 + 376LEU HD11 6184 11.577 5.509 13.442 0.4072 -0.5659 0.9950 + 376LEU HD12 6185 11.737 5.565 13.370 0.1926 0.1308 0.9019 + 376LEU HD13 6186 11.574 5.590 13.285 1.6392 -0.7811 -0.9508 + 376LEU CD2 6187 11.503 5.332 13.244 0.3391 -0.2264 0.3025 + 376LEU HD21 6188 11.456 5.387 13.160 -0.2424 -1.8557 -0.4278 + 376LEU HD22 6189 11.437 5.332 13.333 -0.2482 0.9429 -0.1279 + 376LEU HD23 6190 11.514 5.225 13.219 -2.5740 -0.4994 0.1874 + 376LEU C 6191 11.909 5.179 13.276 0.2547 -0.0065 -0.2339 + 376LEU O 6192 11.955 5.279 13.220 -0.4695 0.3934 -0.1135 + 377GLY N 6193 11.988 5.079 13.319 -0.0721 -0.0051 0.3736 + 377GLY HN 6194 11.944 5.003 13.367 0.3962 -1.0369 -0.8037 + 377GLY CA 6195 12.128 5.063 13.298 -0.1084 0.2572 -0.0332 + 377GLY HA1 6196 12.172 4.987 13.360 -1.4000 -2.6371 -2.6453 + 377GLY HA2 6197 12.169 5.162 13.313 0.0382 -0.3009 3.3147 + 377GLY C 6198 12.154 5.036 13.153 0.3221 -0.0813 0.1012 + 377GLY O 6199 12.238 5.102 13.093 0.0994 0.3637 0.2782 + 378GLU N 6200 12.077 4.943 13.095 0.5035 -0.1520 -0.0224 + 378GLU HN 6201 12.025 4.877 13.148 -0.8317 0.4982 -0.5220 + 378GLU CA 6202 12.041 4.937 12.956 -0.3864 0.1534 0.2003 + 378GLU HA 6203 12.132 4.934 12.898 -0.7283 -0.2570 -0.3106 + 378GLU CB 6204 11.952 4.814 12.930 -0.3369 0.1925 -0.1758 + 378GLU HB1 6205 11.926 4.811 12.822 2.1955 0.9651 -0.8136 + 378GLU HB2 6206 11.861 4.816 12.993 1.4777 -2.3345 2.5606 + 378GLU CG 6207 12.027 4.684 12.960 -0.2423 0.2270 -0.2263 + 378GLU HG1 6208 12.136 4.698 12.944 0.1384 -1.8075 0.6302 + 378GLU HG2 6209 11.999 4.614 12.878 1.0837 -0.3935 -0.1589 + 378GLU CD 6210 12.006 4.629 13.100 -0.6916 -0.1815 -0.4527 + 378GLU OE1 6211 11.949 4.699 13.188 -0.2867 -0.2453 -0.1466 + 378GLU OE2 6212 12.057 4.516 13.119 0.1429 0.2984 0.1571 + 378GLU C 6213 11.958 5.057 12.925 -0.1755 0.2936 0.1669 + 378GLU O 6214 11.869 5.092 13.002 -0.5082 -0.2566 0.0274 + 379PHE N 6215 11.989 5.131 12.817 0.9139 0.2526 0.4518 + 379PHE HN 6216 12.050 5.096 12.747 0.8151 0.0301 0.4780 + 379PHE CA 6217 11.943 5.266 12.812 0.2869 0.0380 0.3273 + 379PHE HA 6218 11.924 5.304 12.911 0.0171 -1.1181 0.7307 + 379PHE CB 6219 12.053 5.356 12.753 -0.1002 0.3349 0.0745 + 379PHE HB1 6220 12.061 5.357 12.642 0.6220 1.4868 0.1371 + 379PHE HB2 6221 12.151 5.332 12.801 -0.3126 -1.6095 -0.4334 + 379PHE CG 6222 12.049 5.493 12.810 -0.1463 0.1965 0.4012 + 379PHE CD1 6223 12.059 5.518 12.944 0.4251 0.0598 0.3847 + 379PHE HD1 6224 12.081 5.447 13.023 2.2356 -0.0702 -0.2427 + 379PHE CE1 6225 12.072 5.647 12.989 0.4190 0.1449 0.1433 + 379PHE HE1 6226 12.088 5.668 13.094 -1.3489 -0.2424 0.4858 + 379PHE CZ 6227 12.071 5.751 12.899 0.0294 0.1631 0.1655 + 379PHE HZ 6228 12.081 5.853 12.933 -0.3306 0.3249 -0.2017 + 379PHE CD2 6229 12.049 5.597 12.719 1.0625 -0.0426 0.1354 + 379PHE HD2 6230 12.035 5.581 12.613 1.5239 -1.6571 0.3097 + 379PHE CE2 6231 12.063 5.726 12.764 0.6457 -0.0079 0.1611 + 379PHE HE2 6232 12.065 5.811 12.697 -1.8013 0.7834 1.0967 + 379PHE C 6233 11.807 5.281 12.753 0.3740 -0.4253 0.0190 + 379PHE O 6234 11.786 5.343 12.648 0.4489 0.2218 0.3867 + 380THR N 6235 11.711 5.218 12.823 -0.1946 0.3902 -0.0310 + 380THR HN 6236 11.738 5.170 12.906 1.3824 0.1806 -0.6514 + 380THR CA 6237 11.572 5.235 12.797 -0.1964 0.1870 -0.1966 + 380THR HA 6238 11.552 5.231 12.691 1.5157 1.0609 -0.5542 + 380THR CB 6239 11.487 5.134 12.868 0.0493 0.0919 -0.0261 + 380THR HB 6240 11.380 5.161 12.853 -0.0187 0.7499 1.6248 + 380THR OG1 6241 11.510 5.130 13.008 -0.0007 0.2900 -0.0185 + 380THR HG1 6242 11.604 5.119 13.025 0.2808 1.6254 -0.7818 + 380THR CG2 6243 11.512 4.994 12.808 0.6737 0.1892 -0.0035 + 380THR HG21 6244 11.612 4.957 12.838 -0.8492 -2.1515 2.2130 + 380THR HG22 6245 11.507 5.004 12.698 -1.7613 -1.1467 -0.0311 + 380THR HG23 6246 11.434 4.920 12.837 0.8770 -0.0672 -0.0875 + 380THR C 6247 11.534 5.371 12.843 0.3552 0.1673 0.3281 + 380THR O 6248 11.591 5.419 12.941 0.0777 0.0123 0.5679 + 381MET N 6249 11.441 5.437 12.771 0.0953 -0.3594 0.1820 + 381MET HN 6250 11.411 5.385 12.692 1.1945 -1.7290 0.6601 + 381MET CA 6251 11.411 5.575 12.797 -0.3711 -0.3948 -0.1912 + 381MET HA 6252 11.489 5.630 12.846 -0.4910 -1.4621 1.2013 + 381MET CB 6253 11.376 5.652 12.669 -0.1180 0.1983 0.0915 + 381MET HB1 6254 11.310 5.600 12.596 -0.6903 -0.4946 1.1251 + 381MET HB2 6255 11.317 5.745 12.683 1.8553 1.4862 -0.0085 + 381MET CG 6256 11.506 5.684 12.595 -0.3256 0.0500 -0.3324 + 381MET HG1 6257 11.572 5.595 12.596 0.5921 0.7552 1.0918 + 381MET HG2 6258 11.481 5.704 12.488 -0.6077 1.0943 -0.0740 + 381MET SD 6259 11.583 5.836 12.660 0.0674 -0.2993 0.0170 + 381MET CE 6260 11.704 5.741 12.757 -0.0445 -0.7567 -0.2913 + 381MET HE1 6261 11.789 5.809 12.781 -0.9906 -0.6841 2.9263 + 381MET HE2 6262 11.743 5.657 12.697 -0.1593 0.0696 -1.5234 + 381MET HE3 6263 11.657 5.712 12.854 -0.5104 -2.6382 -1.0838 + 381MET C 6264 11.288 5.570 12.881 -0.1165 -0.4086 0.1776 + 381MET O 6265 11.195 5.500 12.843 0.1388 -0.6051 -0.0890 + 382PRO N 6266 11.280 5.640 12.991 -0.3462 -0.6101 0.2889 + 382PRO CD 6267 11.392 5.680 13.075 -0.3229 0.2060 -0.1310 + 382PRO HD1 6268 11.480 5.617 13.052 0.1885 1.4654 -1.6130 + 382PRO HD2 6269 11.406 5.789 13.060 -0.5009 0.3772 0.9703 + 382PRO CA 6270 11.159 5.650 13.067 -0.3148 -0.4741 0.3215 + 382PRO HA 6271 11.111 5.554 13.076 -0.5027 -0.5040 -0.8969 + 382PRO CB 6272 11.195 5.698 13.207 0.3150 -0.1683 0.0500 + 382PRO HB1 6273 11.151 5.633 13.286 1.5047 -1.5243 -0.4218 + 382PRO HB2 6274 11.179 5.803 13.241 -0.4349 -0.7956 1.6909 + 382PRO CG 6275 11.342 5.655 13.218 0.4369 0.2414 0.1298 + 382PRO HG1 6276 11.338 5.544 13.230 -0.3203 0.0561 -1.8978 + 382PRO HG2 6277 11.392 5.703 13.305 0.8435 -2.7817 1.5812 + 382PRO C 6278 11.070 5.754 13.007 -0.1972 -0.2583 0.5335 + 382PRO O 6279 11.105 5.872 13.012 -0.0589 -0.2748 -0.1942 + 383THR N 6280 10.965 5.707 12.938 0.4910 -0.6255 -0.2739 + 383THR HN 6281 10.954 5.609 12.924 -1.2088 -0.2606 -1.6298 + 383THR CA 6282 10.884 5.788 12.852 -0.0377 -0.5328 0.3187 + 383THR HA 6283 10.914 5.892 12.857 -0.4822 -0.4254 0.8253 + 383THR CB 6284 10.894 5.734 12.712 0.1776 0.3770 -0.0109 + 383THR HB 6285 10.830 5.799 12.648 0.3115 1.1906 0.6614 + 383THR OG1 6286 10.874 5.594 12.704 0.4462 0.3769 -0.5957 + 383THR HG1 6287 10.817 5.568 12.776 0.4146 -1.5592 -1.3075 + 383THR CG2 6288 11.039 5.749 12.665 0.1846 0.3976 0.0316 + 383THR HG21 6289 11.078 5.851 12.688 -0.5140 0.9460 -1.2421 + 383THR HG22 6290 11.099 5.664 12.704 0.5721 1.4563 1.7573 + 383THR HG23 6291 11.037 5.735 12.555 1.0313 -1.5873 0.2761 + 383THR C 6292 10.739 5.783 12.885 -0.0623 -0.4590 0.2365 + 383THR O 6293 10.687 5.674 12.910 0.1603 -0.6028 0.0631 + 384HIS N 6294 10.663 5.894 12.894 0.1944 -0.2711 0.1290 + 384HIS HN 6295 10.705 5.980 12.922 -1.6662 1.8011 -3.4449 + 384HIS CA 6296 10.521 5.887 12.912 0.0642 0.4025 -0.5686 + 384HIS HA 6297 10.502 5.817 12.993 -1.8475 -0.0479 -1.3877 + 384HIS CB 6298 10.466 6.027 12.944 0.5680 0.4280 0.1660 + 384HIS HB1 6299 10.363 6.048 12.909 0.1288 -3.5056 -0.9090 + 384HIS HB2 6300 10.526 6.101 12.887 1.4082 -1.3021 -1.2043 + 384HIS ND1 6301 10.549 6.142 13.148 0.4049 0.2082 0.3028 + 384HIS CG 6302 10.450 6.067 13.088 0.4062 0.3031 0.1817 + 384HIS CE1 6303 10.511 6.161 13.273 0.0757 -0.2046 0.2620 + 384HIS HE1 6304 10.568 6.217 13.347 -0.7994 3.0160 -1.4556 + 384HIS NE2 6305 10.385 6.114 13.292 0.0376 -0.3528 -0.3580 + 384HIS HE2 6306 10.329 6.118 13.375 -0.1821 -1.7748 -0.4118 + 384HIS CD2 6307 10.349 6.047 13.176 0.1462 -0.5128 -0.2958 + 384HIS HD2 6308 10.251 6.004 13.157 -0.2996 0.3077 0.1012 + 384HIS C 6309 10.467 5.836 12.783 0.0105 -0.3552 -0.2452 + 384HIS O 6310 10.517 5.861 12.674 0.0819 0.0570 -0.1139 + 385PRO N 6311 10.359 5.763 12.786 -0.1949 -0.0439 0.1907 + 385PRO CD 6312 10.303 5.692 12.900 0.0164 0.2857 0.5066 + 385PRO HD1 6313 10.381 5.628 12.946 2.9517 2.5682 -1.2346 + 385PRO HD2 6314 10.266 5.771 12.969 -1.7727 -0.4397 0.3799 + 385PRO CA 6315 10.269 5.757 12.674 -0.3176 0.1261 0.2840 + 385PRO HA 6316 10.319 5.778 12.580 -0.4379 0.0211 0.1916 + 385PRO CB 6317 10.199 5.623 12.695 0.2716 -0.2348 -0.0536 + 385PRO HB1 6318 10.265 5.545 12.653 1.9949 1.1001 0.1705 + 385PRO HB2 6319 10.104 5.606 12.639 0.0993 0.5107 0.0004 + 385PRO CG 6320 10.183 5.611 12.848 0.3324 0.1607 -0.0169 + 385PRO HG1 6321 10.185 5.504 12.878 -0.6376 0.6431 1.8120 + 385PRO HG2 6322 10.089 5.661 12.878 -0.0030 -0.0825 -0.6525 + 385PRO C 6323 10.170 5.866 12.695 0.1986 0.6674 -0.0928 + 385PRO O 6324 10.184 5.949 12.785 0.8976 0.2502 0.1779 + 386LEU N 6325 10.064 5.861 12.612 0.1364 0.6922 -0.0189 + 386LEU HN 6326 10.068 5.791 12.541 -2.8666 1.9803 -1.4403 + 386LEU CA 6327 9.933 5.902 12.651 0.1682 0.2937 0.5249 + 386LEU HA 6328 9.938 6.007 12.675 1.6620 0.9257 -2.4560 + 386LEU CB 6329 9.832 5.897 12.535 0.6249 0.0252 0.1308 + 386LEU HB1 6330 9.880 5.875 12.437 -2.8849 -3.1026 -0.9116 + 386LEU HB2 6331 9.756 5.818 12.549 1.2025 -1.0989 -3.0568 + 386LEU CG 6332 9.740 6.019 12.513 0.1004 -0.4004 0.0205 + 386LEU HG 6333 9.800 6.101 12.469 -0.1693 -0.0059 0.4069 + 386LEU CD1 6334 9.629 5.986 12.411 0.3353 -0.0687 -0.3494 + 386LEU HD11 6335 9.550 6.063 12.414 -0.2652 -0.6999 0.1194 + 386LEU HD12 6336 9.593 5.883 12.433 1.9975 -0.2870 1.3680 + 386LEU HD13 6337 9.675 5.987 12.310 1.6982 1.2794 0.2740 + 386LEU CD2 6338 9.682 6.074 12.644 0.6589 0.3488 -0.0409 + 386LEU HD21 6339 9.614 5.997 12.686 0.6635 0.7858 0.7776 + 386LEU HD22 6340 9.753 6.099 12.726 -0.2003 2.0290 0.1828 + 386LEU HD23 6341 9.613 6.157 12.620 1.4413 1.0776 0.2128 + 386LEU C 6342 9.877 5.825 12.766 0.0016 0.0757 0.2988 + 386LEU O 6343 9.897 5.705 12.779 -0.2916 0.0822 0.7847 + 387TYR N 6344 9.820 5.906 12.857 -0.3640 0.3566 -0.1762 + 387TYR HN 6345 9.820 6.004 12.844 -1.1809 0.3795 -0.0147 + 387TYR CA 6346 9.756 5.869 12.980 0.2692 0.0455 0.0525 + 387TYR HA 6347 9.832 5.827 13.044 -1.0312 -0.2183 1.4211 + 387TYR CB 6348 9.691 5.993 13.044 -0.0989 0.0243 -0.2664 + 387TYR HB1 6349 9.593 6.012 12.996 1.5622 1.2039 -3.1599 + 387TYR HB2 6350 9.666 5.974 13.151 1.2541 0.2788 0.0961 + 387TYR CG 6351 9.770 6.118 13.026 -0.1032 0.0844 0.1025 + 387TYR CD1 6352 9.700 6.227 12.980 -0.5934 -0.1623 0.2606 + 387TYR HD1 6353 9.593 6.222 12.969 -0.6240 -0.0538 0.5665 + 387TYR CE1 6354 9.765 6.338 12.931 -0.4079 -0.3209 0.1449 + 387TYR HE1 6355 9.706 6.420 12.892 0.0616 0.0569 0.2482 + 387TYR CZ 6356 9.902 6.343 12.940 -0.3938 0.1172 -0.2162 + 387TYR OH 6357 9.964 6.456 12.883 0.0843 0.1255 0.3118 + 387TYR HH 6358 10.058 6.438 12.881 -0.4607 -2.7081 -0.0017 + 387TYR CD2 6359 9.907 6.123 13.035 -0.0874 -0.0739 0.0525 + 387TYR HD2 6360 9.962 6.031 13.053 0.7075 0.2908 -0.5105 + 387TYR CE2 6361 9.971 6.239 12.997 -0.5301 0.1333 -0.0450 + 387TYR HE2 6362 10.078 6.246 13.002 -0.5652 0.1359 0.7952 + 387TYR C 6363 9.654 5.762 12.965 0.3674 -0.0594 0.1376 + 387TYR O 6364 9.597 5.754 12.856 0.3428 -0.0998 0.1583 + 388PRO N 6365 9.606 5.686 13.059 -0.1341 -0.3493 -0.3425 + 388PRO CD 6366 9.657 5.668 13.194 -0.0718 0.4280 -0.2635 + 388PRO HD1 6367 9.619 5.754 13.253 0.1425 -0.1671 0.7543 + 388PRO HD2 6368 9.768 5.662 13.200 -0.0149 1.1716 -0.4841 + 388PRO CA 6369 9.474 5.632 13.047 -0.2590 -0.1076 -0.0903 + 388PRO HA 6370 9.476 5.559 12.967 0.0167 0.3550 -0.5077 + 388PRO CB 6371 9.443 5.566 13.182 -0.1299 -0.5912 -0.2977 + 388PRO HB1 6372 9.388 5.472 13.162 -1.2695 0.1406 -0.5985 + 388PRO HB2 6373 9.388 5.629 13.255 -0.4754 -2.2139 0.8240 + 388PRO CG 6374 9.584 5.540 13.236 0.0636 0.3236 -0.3425 + 388PRO HG1 6375 9.639 5.453 13.193 0.4898 0.3751 0.0866 + 388PRO HG2 6376 9.587 5.525 13.346 1.6444 -0.8385 -0.5476 + 388PRO C 6377 9.368 5.730 13.012 0.0228 0.1597 -0.1962 + 388PRO O 6378 9.340 5.822 13.089 0.1606 0.2555 -0.2564 + 389LEU N 6379 9.290 5.717 12.903 0.3400 -0.1086 -0.3910 + 389LEU HN 6380 9.317 5.655 12.830 0.2306 0.1398 -0.6333 + 389LEU CA 6381 9.178 5.802 12.876 0.2529 0.0698 0.4800 + 389LEU HA 6382 9.165 5.878 12.951 0.0841 2.1089 -1.5885 + 389LEU CB 6383 9.200 5.880 12.745 -0.3131 -0.1373 0.2608 + 389LEU HB1 6384 9.114 5.951 12.734 -0.6021 -0.3552 1.1790 + 389LEU HB2 6385 9.193 5.799 12.668 -1.4252 0.0934 0.1167 + 389LEU CG 6386 9.333 5.956 12.735 -0.3790 -0.0461 0.1183 + 389LEU HG 6387 9.418 5.885 12.741 0.1833 0.5211 -1.2038 + 389LEU CD1 6388 9.322 6.024 12.597 0.5907 -0.1363 0.0060 + 389LEU HD11 6389 9.340 5.946 12.520 0.1922 0.7809 -1.0169 + 389LEU HD12 6390 9.223 6.072 12.590 0.6362 -0.0926 -0.3491 + 389LEU HD13 6391 9.407 6.096 12.588 0.9407 -0.5861 -0.3217 + 389LEU CD2 6392 9.346 6.065 12.843 -0.1285 -0.0071 0.0551 + 389LEU HD21 6393 9.252 6.123 12.852 0.8288 1.4026 0.9581 + 389LEU HD22 6394 9.424 6.134 12.806 0.2405 -0.2983 0.2842 + 389LEU HD23 6395 9.366 6.030 12.947 2.3949 -0.6804 -0.6626 + 389LEU C 6396 9.053 5.722 12.878 0.2256 0.1095 -0.0436 + 389LEU O 6397 9.048 5.604 12.842 0.4789 0.1632 -0.2500 + 390LEU N 6398 8.951 5.788 12.935 -0.0637 -0.6069 0.2855 + 390LEU HN 6399 8.968 5.878 12.976 -1.5962 0.3775 -1.2121 + 390LEU CA 6400 8.844 5.713 12.993 -0.2520 -0.6917 -0.1719 + 390LEU HA 6401 8.826 5.625 12.933 1.9615 -0.6553 -0.8908 + 390LEU CB 6402 8.849 5.672 13.141 -0.1397 -0.0088 0.0163 + 390LEU HB1 6403 8.747 5.637 13.165 0.4024 -1.3341 0.4509 + 390LEU HB2 6404 8.921 5.587 13.151 -2.6711 -2.3253 -1.3270 + 390LEU CG 6405 8.899 5.771 13.247 0.3035 -0.0943 -0.1087 + 390LEU HG 6406 8.997 5.806 13.207 0.5225 -0.2483 0.2870 + 390LEU CD1 6407 8.918 5.688 13.375 0.0046 0.0740 0.0430 + 390LEU HD11 6408 8.831 5.625 13.405 -0.5849 0.6940 -0.3308 + 390LEU HD12 6409 8.951 5.749 13.462 -2.1444 0.2360 0.7665 + 390LEU HD13 6410 9.005 5.621 13.358 0.9517 0.7763 2.0270 + 390LEU CD2 6411 8.804 5.891 13.264 0.3429 -0.1485 0.4317 + 390LEU HD21 6412 8.698 5.862 13.281 0.1094 0.1335 -0.4928 + 390LEU HD22 6413 8.799 5.954 13.173 1.9297 -2.0522 -0.9935 + 390LEU HD23 6414 8.847 5.956 13.343 -1.3681 1.3915 0.1114 + 390LEU C 6415 8.721 5.791 12.961 0.1391 0.0177 0.0460 + 390LEU O 6416 8.712 5.914 12.961 -0.4395 -0.0272 -0.1619 + 391ARG N 6417 8.620 5.710 12.927 -0.0275 0.0810 0.3924 + 391ARG HN 6418 8.640 5.613 12.912 0.7045 0.5661 -1.7552 + 391ARG CA 6419 8.491 5.768 12.906 0.0403 0.0561 -0.1418 + 391ARG HA 6420 8.489 5.875 12.925 -0.6394 0.2133 -1.1226 + 391ARG CB 6421 8.430 5.752 12.766 -0.1308 -0.0965 -0.0543 + 391ARG HB1 6422 8.516 5.767 12.696 0.3650 -1.7058 0.2188 + 391ARG HB2 6423 8.415 5.645 12.742 1.2806 -0.2929 -0.1111 + 391ARG CG 6424 8.310 5.839 12.728 -0.1579 -0.1828 -0.1757 + 391ARG HG1 6425 8.323 5.831 12.617 -0.0790 0.2848 -0.1995 + 391ARG HG2 6426 8.321 5.943 12.766 -1.9174 -0.1693 0.2793 + 391ARG CD 6427 8.170 5.783 12.754 -0.4065 0.5312 0.0204 + 391ARG HD1 6428 8.150 5.766 12.862 -0.3652 -0.0605 -0.0622 + 391ARG HD2 6429 8.165 5.689 12.696 -0.9244 1.4054 -1.3455 + 391ARG NE 6430 8.077 5.883 12.696 -0.2223 0.5821 -0.1825 + 391ARG HE 6431 8.096 5.981 12.704 2.4027 0.2174 -1.7977 + 391ARG CZ 6432 7.942 5.867 12.678 -0.0868 -0.0774 -0.6011 + 391ARG NH1 6433 7.862 5.961 12.620 -0.4681 -0.3805 -0.5701 + 391ARG HH11 6434 7.911 6.041 12.587 -0.6071 0.2355 0.7070 + 391ARG HH12 6435 7.775 5.929 12.583 0.2107 -2.9306 0.0080 + 391ARG NH2 6436 7.890 5.745 12.711 -0.5923 0.3905 0.3346 + 391ARG HH21 6437 7.793 5.727 12.696 0.2574 -2.3929 -1.7185 + 391ARG HH22 6438 7.950 5.681 12.760 0.1153 0.6932 -0.1328 + 391ARG C 6439 8.398 5.698 12.999 0.1472 0.0334 -0.0636 + 391ARG O 6440 8.397 5.576 13.015 0.1058 -0.0012 -0.3403 + 392LEU N 6441 8.322 5.774 13.080 0.1613 -0.1810 0.1593 + 392LEU HN 6442 8.325 5.873 13.066 -1.3014 -0.3598 -1.4222 + 392LEU CA 6443 8.260 5.719 13.197 -0.1548 -0.1495 0.0049 + 392LEU HA 6444 8.299 5.620 13.217 0.6347 0.4013 1.2274 + 392LEU CB 6445 8.268 5.799 13.328 -0.4229 0.1806 -0.1788 + 392LEU HB1 6446 8.206 5.753 13.408 -1.1798 0.1675 -0.7753 + 392LEU HB2 6447 8.218 5.897 13.315 -2.6926 -0.6821 1.9566 + 392LEU CG 6448 8.410 5.820 13.383 -0.4404 -0.0453 -0.0390 + 392LEU HG 6449 8.468 5.890 13.319 0.2193 0.2607 0.9021 + 392LEU CD1 6450 8.404 5.873 13.527 0.3246 -0.6202 0.2091 + 392LEU HD11 6451 8.345 5.800 13.586 -0.5465 -0.1853 -0.1201 + 392LEU HD12 6452 8.507 5.873 13.569 -0.3518 -0.5167 1.8702 + 392LEU HD13 6453 8.353 5.971 13.536 0.8057 -0.3228 -0.2647 + 392LEU CD2 6454 8.487 5.688 13.400 -0.2858 -0.0212 -0.5606 + 392LEU HD21 6455 8.444 5.638 13.490 0.3670 0.7231 0.1758 + 392LEU HD22 6456 8.594 5.701 13.426 0.7452 -1.6966 -3.8630 + 392LEU HD23 6457 8.491 5.618 13.314 -0.4678 -0.1054 -0.5013 + 392LEU C 6458 8.115 5.693 13.173 -0.2699 -0.2053 0.7340 + 392LEU O 6459 8.049 5.771 13.106 0.4338 -0.0897 0.1957 + 393ALA N 6460 8.057 5.583 13.224 -0.5422 -0.6650 -0.5754 + 393ALA HN 6461 8.107 5.513 13.274 -0.0097 0.0995 -0.0300 + 393ALA CA 6462 7.916 5.591 13.247 -0.4812 0.1171 -0.4537 + 393ALA HA 6463 7.856 5.632 13.167 -3.3063 -2.5094 0.3225 + 393ALA CB 6464 7.854 5.452 13.266 0.1124 -0.1453 -0.4767 + 393ALA HB1 6465 7.893 5.402 13.358 0.7798 -0.2311 -0.8035 + 393ALA HB2 6466 7.745 5.449 13.285 -0.0058 0.1327 -1.1200 + 393ALA HB3 6467 7.874 5.390 13.176 -1.4517 0.1322 -1.0152 + 393ALA C 6468 7.882 5.664 13.372 0.2665 0.8937 -0.6924 + 393ALA O 6469 7.773 5.721 13.363 0.4672 1.2604 -0.8072 + 394LEU N 6470 7.966 5.671 13.477 -0.3489 0.6849 -0.1852 + 394LEU HN 6471 8.033 5.599 13.497 0.2549 0.9832 -1.1145 + 394LEU CA 6472 7.973 5.770 13.579 -0.1248 0.2556 0.2188 + 394LEU HA 6473 8.029 5.844 13.523 1.6690 -0.8136 0.5889 + 394LEU CB 6474 7.839 5.834 13.620 -0.3788 -0.3269 0.3102 + 394LEU HB1 6475 7.753 5.766 13.605 -0.6679 0.2225 -0.5264 + 394LEU HB2 6476 7.836 5.877 13.723 0.6703 -0.2895 0.3370 + 394LEU CG 6477 7.818 5.963 13.539 0.0657 -0.7216 -0.4199 + 394LEU HG 6478 7.835 5.943 13.431 1.1028 -1.7885 -0.0680 + 394LEU CD1 6479 7.673 6.009 13.560 0.5553 0.5614 0.1431 + 394LEU HD11 6480 7.588 5.944 13.533 1.0071 -0.0778 0.2530 + 394LEU HD12 6481 7.648 6.108 13.517 -1.9127 0.2507 0.8449 + 394LEU HD13 6482 7.660 6.020 13.670 -4.5628 -1.1551 -0.2851 + 394LEU CD2 6483 7.919 6.078 13.560 0.4426 -1.1233 -0.0781 + 394LEU HD21 6484 7.954 6.088 13.665 0.4899 -1.5944 -0.0419 + 394LEU HD22 6485 8.013 6.048 13.509 0.9184 0.1434 0.0733 + 394LEU HD23 6486 7.884 6.173 13.515 1.0073 -0.3879 1.0572 + 394LEU C 6487 8.063 5.750 13.696 -0.3289 -0.2212 0.2931 + 394LEU O 6488 8.142 5.656 13.709 -0.1904 -0.1311 0.0886 + 395ASP N 6489 8.074 5.860 13.773 -0.2465 -0.0505 0.0319 + 395ASP HN 6490 8.017 5.935 13.740 0.1954 0.7550 1.0923 + 395ASP CA 6491 8.178 5.885 13.867 -0.1792 0.3160 -0.1464 + 395ASP HA 6492 8.256 5.815 13.840 -1.1425 -0.2736 -1.4412 + 395ASP CB 6493 8.225 6.031 13.862 -0.1376 0.2984 -0.2378 + 395ASP HB1 6494 8.257 6.039 13.756 0.5133 0.9322 0.0095 + 395ASP HB2 6495 8.141 6.103 13.872 -0.9396 -0.9469 2.0733 + 395ASP CG 6496 8.338 6.074 13.955 -0.0610 -0.0379 -0.1859 + 395ASP OD1 6497 8.444 6.007 13.945 0.1012 0.0043 1.2783 + 395ASP OD2 6498 8.319 6.171 14.033 -0.1554 0.1520 -0.4349 + 395ASP C 6499 8.160 5.833 14.006 0.0815 0.1606 -0.1656 + 395ASP O 6500 8.258 5.794 14.070 -0.2480 -0.4792 -0.0597 + 396PHE N 6501 8.038 5.813 14.057 0.1442 0.0522 -0.0609 + 396PHE HN 6502 7.954 5.833 14.008 0.7699 0.8240 -0.8065 + 396PHE CA 6503 8.026 5.762 14.190 0.1519 0.0491 -0.0567 + 396PHE HA 6504 8.094 5.821 14.249 1.3875 0.7796 -2.2339 + 396PHE CB 6505 7.883 5.780 14.243 0.0224 -0.2539 -0.3050 + 396PHE HB1 6506 7.856 5.883 14.210 1.3731 0.2868 0.2787 + 396PHE HB2 6507 7.806 5.704 14.215 -1.1771 0.9655 -0.3540 + 396PHE CG 6508 7.889 5.789 14.392 0.4038 -0.0781 -0.3290 + 396PHE CD1 6509 7.875 5.677 14.471 -0.1977 0.2400 0.0230 + 396PHE HD1 6510 7.862 5.580 14.425 -0.5520 0.5609 -0.5638 + 396PHE CE1 6511 7.886 5.679 14.608 0.0603 0.6411 -0.0116 + 396PHE HE1 6512 7.889 5.589 14.667 0.0048 0.2345 -0.6211 + 396PHE CZ 6513 7.914 5.800 14.666 -0.6580 0.6144 0.3827 + 396PHE HZ 6514 7.926 5.805 14.773 1.1756 0.0980 0.2032 + 396PHE CD2 6515 7.905 5.911 14.452 0.2352 -0.0930 -0.2550 + 396PHE HD2 6516 7.917 5.998 14.388 -1.8387 0.5661 0.2543 + 396PHE CE2 6517 7.904 5.914 14.589 -0.3470 0.2018 -0.2689 + 396PHE HE2 6518 7.924 6.007 14.640 -1.0911 0.7288 -0.9376 + 396PHE C 6519 8.066 5.618 14.192 -0.2613 -0.0669 -0.0871 + 396PHE O 6520 8.128 5.566 14.285 0.0873 0.0616 -0.2523 + 397ARG N 6521 8.034 5.548 14.082 -0.8690 0.1404 -0.0381 + 397ARG HN 6522 7.975 5.598 14.020 -1.8769 -1.2930 -0.2694 + 397ARG CA 6523 8.078 5.416 14.047 -0.1919 0.3248 0.1225 + 397ARG HA 6524 8.045 5.344 14.120 -0.3099 0.3167 0.0589 + 397ARG CB 6525 8.032 5.363 13.910 0.2320 0.1053 0.0598 + 397ARG HB1 6526 8.044 5.435 13.827 0.5713 -0.8999 -0.7594 + 397ARG HB2 6527 8.090 5.272 13.885 -1.1422 -0.6612 -0.3078 + 397ARG CG 6528 7.886 5.316 13.913 0.3337 -0.1389 1.3536 + 397ARG HG1 6529 7.881 5.233 13.987 2.7624 -0.7854 0.7935 + 397ARG HG2 6530 7.870 5.275 13.811 -1.5374 -1.0259 1.9982 + 397ARG CD 6531 7.784 5.427 13.939 -0.1509 -0.0829 -0.7348 + 397ARG HD1 6532 7.784 5.451 14.047 0.6923 -0.6379 -0.6075 + 397ARG HD2 6533 7.801 5.519 13.881 2.6056 0.2322 0.5663 + 397ARG NE 6534 7.650 5.366 13.914 -0.2677 -0.2132 0.2097 + 397ARG HE 6535 7.641 5.267 13.901 0.0219 -0.0776 -1.0701 + 397ARG CZ 6536 7.535 5.431 13.946 -0.3851 -0.1771 -0.2894 + 397ARG NH1 6537 7.531 5.563 13.980 0.0456 -0.1892 -0.2123 + 397ARG HH11 6538 7.615 5.617 13.978 -0.6309 0.7946 -2.7555 + 397ARG HH12 6539 7.444 5.610 13.994 0.1146 -0.7717 2.1011 + 397ARG NH2 6540 7.413 5.368 13.937 -0.1437 -0.6725 -0.1514 + 397ARG HH21 6541 7.337 5.432 13.942 0.0209 -0.7797 4.2211 + 397ARG HH22 6542 7.406 5.270 13.919 -0.7921 -0.7801 0.7184 + 397ARG C 6543 8.226 5.406 14.033 -0.2313 -0.0610 -0.0091 + 397ARG O 6544 8.283 5.304 14.072 0.3348 0.4247 0.4355 + 398LYS N 6545 8.290 5.509 13.974 0.0704 -0.0371 0.3605 + 398LYS HN 6546 8.237 5.589 13.946 0.0348 0.6125 2.2814 + 398LYS CA 6547 8.432 5.523 13.962 0.0672 -0.1252 0.2010 + 398LYS HA 6548 8.469 5.436 13.910 1.9620 0.5125 0.4625 + 398LYS CB 6549 8.468 5.648 13.881 0.0088 -0.0069 0.3545 + 398LYS HB1 6550 8.489 5.739 13.941 -0.2838 0.5089 -0.3304 + 398LYS HB2 6551 8.388 5.666 13.806 -0.5520 -0.4991 0.8467 + 398LYS CG 6552 8.586 5.638 13.783 -0.3524 -0.1504 -0.0828 + 398LYS HG1 6553 8.567 5.549 13.719 -2.7817 0.3109 -0.0174 + 398LYS HG2 6554 8.586 5.728 13.719 2.3856 -2.0618 -2.7734 + 398LYS CD 6555 8.723 5.631 13.849 -0.2044 0.2930 -0.3193 + 398LYS HD1 6556 8.724 5.533 13.903 -1.0567 0.4674 0.0045 + 398LYS HD2 6557 8.800 5.623 13.770 0.3522 2.5737 -0.0209 + 398LYS CE 6558 8.748 5.751 13.941 0.1274 0.0593 -0.1061 + 398LYS HE1 6559 8.750 5.842 13.879 0.7240 -0.4885 -0.8810 + 398LYS HE2 6560 8.679 5.768 14.027 1.4906 1.0645 0.7911 + 398LYS NZ 6561 8.888 5.741 13.989 0.3602 -0.1454 -0.8255 + 398LYS HZ1 6562 8.933 5.654 13.956 -2.1890 -0.9278 -2.2629 + 398LYS HZ2 6563 8.948 5.807 13.935 -1.0478 -0.3016 -2.5743 + 398LYS HZ3 6564 8.902 5.765 14.089 1.6553 -4.1100 -0.0710 + 398LYS C 6565 8.506 5.521 14.092 0.1629 -0.2095 0.1397 + 398LYS O 6566 8.597 5.441 14.111 -0.0343 -0.4983 -0.1280 + 399THR N 6567 8.455 5.599 14.188 -0.3534 -0.3196 -0.0521 + 399THR HN 6568 8.385 5.667 14.166 -1.2100 -0.9994 0.5898 + 399THR CA 6569 8.483 5.605 14.328 0.0363 0.3274 -0.1592 + 399THR HA 6570 8.590 5.617 14.332 0.2990 -1.6432 -1.0618 + 399THR CB 6571 8.438 5.716 14.418 0.0602 0.2858 -0.0895 + 399THR HB 6572 8.485 5.708 14.518 -0.2581 -1.8718 -0.1220 + 399THR OG1 6573 8.298 5.737 14.427 0.0789 0.4107 -0.1477 + 399THR HG1 6574 8.258 5.650 14.417 3.5986 -0.8952 -3.0723 + 399THR CG2 6575 8.490 5.847 14.356 -0.1660 0.1601 -0.5527 + 399THR HG21 6576 8.586 5.824 14.306 0.2211 1.5706 -0.4569 + 399THR HG22 6577 8.499 5.935 14.425 -1.9345 0.7119 -1.0217 + 399THR HG23 6578 8.429 5.872 14.267 -0.5958 -0.1801 -0.3550 + 399THR C 6579 8.455 5.477 14.399 -0.3161 0.3267 -0.2920 + 399THR O 6580 8.534 5.435 14.483 -0.2632 0.3697 -0.3319 + 400LEU N 6581 8.347 5.406 14.362 -0.1135 -0.1147 -0.0428 + 400LEU HN 6582 8.285 5.448 14.296 1.0584 1.1156 -0.3741 + 400LEU CA 6583 8.309 5.285 14.428 -0.1857 0.0829 0.2819 + 400LEU HA 6584 8.336 5.281 14.532 -1.1536 -0.2912 0.5219 + 400LEU CB 6585 8.156 5.276 14.418 -0.2267 0.5332 0.5199 + 400LEU HB1 6586 8.119 5.372 14.459 1.8226 1.3399 0.5162 + 400LEU HB2 6587 8.109 5.274 14.317 0.2944 1.6013 0.2474 + 400LEU CG 6588 8.092 5.165 14.503 -0.4576 0.4253 0.2094 + 400LEU HG 6589 7.985 5.196 14.505 -0.4232 0.5829 -0.8385 + 400LEU CD1 6590 8.078 5.026 14.440 -0.1471 0.3157 0.3747 + 400LEU HD11 6591 8.016 4.962 14.507 -1.9368 -0.3340 -1.9009 + 400LEU HD12 6592 8.173 4.975 14.415 0.0506 -0.1091 1.9827 + 400LEU HD13 6593 8.030 5.039 14.341 0.0454 2.6045 0.5637 + 400LEU CD2 6594 8.140 5.161 14.650 0.4431 0.1079 -0.0913 + 400LEU HD21 6595 8.240 5.114 14.644 0.8136 0.7524 1.3060 + 400LEU HD22 6596 8.067 5.096 14.703 0.6942 -0.6653 -0.7032 + 400LEU HD23 6597 8.145 5.259 14.701 1.5933 -0.1644 0.3215 + 400LEU C 6598 8.370 5.161 14.372 -0.9191 -0.0526 -0.2061 + 400LEU O 6599 8.389 5.063 14.445 -0.2416 0.1834 -0.0534 + 401ARG N 6600 8.428 5.174 14.251 0.2073 0.0210 0.3326 + 401ARG HN 6601 8.413 5.256 14.197 -0.6069 -0.6308 -0.4396 + 401ARG CA 6602 8.502 5.076 14.178 -0.0370 -0.1396 0.3094 + 401ARG HA 6603 8.471 4.974 14.198 -0.4039 0.0761 0.8217 + 401ARG CB 6604 8.499 5.097 14.026 -0.3157 -0.5060 0.2618 + 401ARG HB1 6605 8.533 5.201 14.004 0.0894 -0.2693 2.0031 + 401ARG HB2 6606 8.402 5.069 13.979 -0.6338 0.4649 0.3301 + 401ARG CG 6607 8.601 5.018 13.944 0.0858 0.3371 -0.0571 + 401ARG HG1 6608 8.547 5.000 13.849 -1.0358 -0.2597 0.6836 + 401ARG HG2 6609 8.621 4.915 13.981 -0.5817 0.8685 1.7957 + 401ARG CD 6610 8.737 5.080 13.912 0.1386 -0.0158 -0.5060 + 401ARG HD1 6611 8.794 5.114 14.002 -0.4594 0.0007 -0.1378 + 401ARG HD2 6612 8.732 5.169 13.846 2.2065 -1.9140 -3.2809 + 401ARG NE 6613 8.799 4.971 13.831 0.0873 -0.1516 -0.3730 + 401ARG HE 6614 8.801 4.960 13.732 1.0535 0.0909 -0.3788 + 401ARG CZ 6615 8.880 4.867 13.866 -0.0346 -0.0607 0.1704 + 401ARG NH1 6616 8.871 4.824 13.996 -0.1008 -0.0425 0.1796 + 401ARG HH11 6617 8.812 4.862 14.067 1.2891 0.2968 1.1490 + 401ARG HH12 6618 8.923 4.739 14.009 -2.2586 -1.6596 -1.6529 + 401ARG NH2 6619 8.969 4.806 13.782 0.3386 0.6231 0.0755 + 401ARG HH21 6620 9.006 4.722 13.821 0.7721 -0.0188 -1.7077 + 401ARG HH22 6621 9.028 4.859 13.722 0.6901 -0.2382 -0.3345 + 401ARG C 6622 8.642 5.077 14.229 -0.0007 0.2927 0.2148 + 401ARG O 6623 8.725 4.993 14.193 0.3195 0.2629 1.0276 + 402LYS N 6624 8.682 5.185 14.299 0.0190 0.2083 0.3286 + 402LYS HN 6625 8.616 5.251 14.333 0.2625 -0.1119 1.4290 + 402LYS CA 6626 8.815 5.238 14.302 0.0585 0.1624 -0.2930 + 402LYS HA 6627 8.830 5.273 14.201 -0.3730 -1.3656 -0.8864 + 402LYS CB 6628 8.837 5.363 14.388 -0.8178 0.2298 -0.1727 + 402LYS HB1 6629 8.804 5.335 14.490 -0.8777 -3.6154 -1.2345 + 402LYS HB2 6630 8.773 5.449 14.356 -2.4444 -0.5194 1.0532 + 402LYS CG 6631 8.977 5.418 14.412 -0.3981 -0.8714 -0.0947 + 402LYS HG1 6632 9.042 5.339 14.456 0.3411 0.8962 1.9874 + 402LYS HG2 6633 8.978 5.497 14.489 -1.1141 -0.8675 -0.0933 + 402LYS CD 6634 9.040 5.489 14.292 -0.2330 -0.6851 0.1101 + 402LYS HD1 6635 8.978 5.576 14.260 2.3763 1.3401 0.5165 + 402LYS HD2 6636 9.131 5.542 14.329 -2.6055 3.0909 0.5902 + 402LYS CE 6637 9.085 5.398 14.177 0.0636 0.0651 -0.3704 + 402LYS HE1 6638 9.000 5.357 14.119 -1.1694 1.7734 0.2224 + 402LYS HE2 6639 9.137 5.466 14.106 1.3530 0.5907 1.0644 + 402LYS NZ 6640 9.176 5.289 14.217 -0.4544 -0.1490 0.2240 + 402LYS HZ1 6641 9.237 5.269 14.135 1.2297 0.6109 1.2824 + 402LYS HZ2 6642 9.230 5.316 14.302 0.5484 0.7754 -0.7110 + 402LYS HZ3 6643 9.132 5.196 14.235 -3.8264 1.4335 0.1040 + 402LYS C 6644 8.919 5.134 14.327 0.0995 0.3880 0.4797 + 402LYS O 6645 8.984 5.103 14.228 -0.2000 -0.8020 0.6468 + 403LYS N 6646 8.916 5.067 14.444 0.1218 0.3932 0.4833 + 403LYS HN 6647 8.850 5.100 14.512 -0.1019 1.1162 -0.0791 + 403LYS CA 6648 8.986 4.947 14.478 0.2422 0.2688 -0.2247 + 403LYS HA 6649 8.960 4.930 14.582 0.6205 1.8395 0.1340 + 403LYS CB 6650 8.912 4.832 14.408 0.0458 0.3191 -0.0944 + 403LYS HB1 6651 8.803 4.837 14.427 -0.4063 -0.6913 -2.4058 + 403LYS HB2 6652 8.924 4.845 14.298 -0.5501 2.1665 0.0477 + 403LYS CG 6653 8.972 4.698 14.451 0.0628 0.4244 0.1859 + 403LYS HG1 6654 9.008 4.711 14.555 2.1834 -2.9410 -0.1005 + 403LYS HG2 6655 8.889 4.624 14.454 -0.8923 1.5062 0.4864 + 403LYS CD 6656 9.079 4.650 14.352 -0.9891 -0.0692 -0.7355 + 403LYS HD1 6657 9.168 4.716 14.343 -0.7280 -0.1749 1.0197 + 403LYS HD2 6658 9.032 4.647 14.252 1.4230 -0.7061 -1.8447 + 403LYS CE 6659 9.130 4.511 14.392 -0.1583 0.3913 -0.1920 + 403LYS HE1 6660 9.049 4.442 14.424 -1.9533 2.4210 -0.3145 + 403LYS HE2 6661 9.209 4.510 14.470 0.6788 -0.0298 -1.0429 + 403LYS NZ 6662 9.197 4.457 14.272 0.4741 -0.1432 0.4139 + 403LYS HZ1 6663 9.126 4.412 14.211 -0.5789 -1.4139 2.5484 + 403LYS HZ2 6664 9.227 4.536 14.212 -1.3372 -1.5799 -2.4154 + 403LYS HZ3 6665 9.272 4.385 14.284 -2.1042 -2.9928 -0.5968 + 403LYS C 6666 9.138 4.939 14.469 0.2126 -0.5468 -0.0789 + 403LYS OT1 6667 9.208 4.866 14.544 0.0265 -0.0337 0.6093 + 403LYS OT2 6668 9.191 5.010 14.380 0.5564 -0.4437 0.2101 + 404PII C13 6669 9.065 3.477 14.134 1.2241 0.6555 -0.6932 + 404PII H13 6670 9.142 3.405 14.170 3.7293 1.9621 -3.4180 + 404PII O13 6671 8.937 3.479 14.193 1.1916 0.2327 -0.7478 + 404PII HO13 6672 8.891 3.395 14.200 3.0341 -0.8324 -1.3967 + 404PII C14 6673 9.056 3.445 13.990 -0.8485 -0.3647 -0.3428 + 404PII H14 6674 8.993 3.527 13.950 -2.0730 -1.2496 -0.2548 + 404PII O14 6675 9.001 3.315 13.980 -0.4386 -0.5180 -0.5598 + 404PII HO14 6676 8.910 3.307 14.011 0.1607 0.6805 1.5130 + 404PII C16 6677 9.178 3.420 13.789 -0.0047 -0.3651 0.2821 + 404PII H161 6678 9.127 3.513 13.757 0.5990 0.3429 1.3791 + 404PII H162 6679 9.137 3.331 13.736 3.1324 -5.1805 5.7516 + 404PII O16 6680 9.308 3.424 13.733 -0.0747 0.3324 0.1594 + 404PII HO16 6681 9.310 3.492 13.666 -6.2866 -1.7650 -2.2502 + 404PII C12 6682 9.114 3.615 14.153 0.3676 1.0376 -1.2973 + 404PII H12 6683 9.036 3.679 14.106 -4.3672 -0.5756 4.2544 + 404PII N17 6684 9.129 3.667 14.285 -1.0756 -1.3791 -0.1707 + 404PII H17 6685 9.087 3.755 14.306 -0.5719 0.0714 -5.1055 + 404PII C18 6686 9.175 3.616 14.401 0.3236 -0.3858 -0.2892 + 404PII O18 6687 9.270 3.540 14.412 0.7939 0.3475 0.7390 + 404PII C19 6688 9.118 3.666 14.533 -0.2020 -0.6584 -0.4062 + 404PII H191 6689 9.204 3.667 14.602 0.0292 -1.5599 -0.6723 + 404PII H192 6690 9.077 3.767 14.516 -1.2496 -1.1785 -1.0119 + 404PII H193 6691 9.049 3.583 14.561 0.2823 -2.2055 -3.7635 + 404PII C11 6692 9.249 3.613 14.094 1.1164 -1.0987 0.4877 + 404PII H11 6693 9.307 3.543 14.158 -2.3800 -1.7910 2.8824 + 404PII O15 6694 9.243 3.578 13.956 -0.6215 0.9348 0.0458 + 404PII C15 6695 9.195 3.445 13.935 -0.6537 0.9308 0.1354 + 404PII H15 6696 9.243 3.351 13.969 -6.6774 -4.1450 -5.2495 + 404PII O24 6697 9.285 3.748 14.086 0.1287 -0.8839 -0.3410 + 404PII C24 6698 9.409 3.800 14.041 -0.7980 1.8660 0.3141 + 404PII H24 6699 9.485 3.719 14.047 -7.0631 -4.0865 1.9840 + 404PII C26 6700 9.602 3.944 14.131 0.7684 -0.0828 0.4242 + 404PII H261 6701 9.644 4.029 14.188 2.9322 -2.9904 3.1988 + 404PII H262 6702 9.647 3.971 14.033 -2.1209 -5.4772 -2.4827 + 404PII O26 6703 9.678 3.844 14.197 0.2875 0.0853 1.2476 + 404PII HO26 6704 9.768 3.852 14.166 -1.1521 2.5523 -2.3632 + 404PII C22 6705 9.325 3.932 13.877 0.2867 -0.3150 -2.1051 + 404PII H22 6706 9.343 3.954 13.769 5.7478 -1.3095 -1.4202 + 404PII N27 6707 9.186 3.898 13.885 0.4208 -0.3348 -0.0154 + 404PII H27 6708 9.156 3.856 13.970 -0.0831 -1.2043 -0.6190 + 404PII C28 6709 9.101 3.886 13.781 -0.5773 1.3424 0.5865 + 404PII O28 6710 8.991 3.832 13.790 0.1569 -0.3762 -0.5926 + 404PII C29 6711 9.142 3.924 13.640 0.0789 -0.3331 0.3242 + 404PII H291 6712 9.137 4.035 13.643 0.5008 -0.2629 -1.6514 + 404PII H292 6713 9.064 3.881 13.573 1.1854 3.9020 -3.7356 + 404PII H293 6714 9.228 3.870 13.595 -0.4442 -0.2758 -0.7596 + 404PII C23 6715 9.413 3.814 13.894 0.5686 0.2131 0.1889 + 404PII H23 6716 9.365 3.721 13.856 1.3148 -1.3815 3.2136 + 404PII O23 6717 9.548 3.838 13.859 0.3823 0.3702 -0.4509 + 404PII C31 6718 9.617 3.716 13.834 0.4092 0.2466 0.2559 + 404PII H31 6719 9.584 3.628 13.894 -2.2759 -0.8633 -2.8015 + 404PII C32 6720 9.767 3.733 13.862 0.8173 -0.2487 -1.5787 + 404PII H321 6721 9.834 3.788 13.792 -1.9420 0.1156 -3.9369 + 404PII H322 6722 9.793 3.782 13.958 -1.0509 -1.4249 -0.4611 + 404PII H323 6723 9.800 3.628 13.853 2.2539 0.0647 -0.1054 + 404PII C 6724 9.607 3.671 13.692 0.4956 0.1585 0.2720 + 404PII O33 6725 9.610 3.758 13.605 -0.1130 0.0184 0.1175 + 404PII C25 6726 9.456 3.913 14.127 0.6332 0.4777 1.3762 + 404PII H25 6727 9.436 3.907 14.236 0.3486 1.5585 1.3896 + 404PII O25 6728 9.367 4.017 14.086 0.1868 -0.6520 -0.5420 + 404PII C21 6729 9.371 4.053 13.948 -1.6247 -0.4705 -0.5490 + 404PII H21 6730 9.480 4.065 13.928 -1.8507 0.3027 -1.3253 + 404PII O41 6731 9.325 4.186 13.923 -0.0720 0.2110 0.1572 + 404PII O42 6732 9.081 4.168 13.844 0.0301 -0.6228 -0.3106 + 404PII O43 6733 9.165 4.378 13.964 -0.6710 -0.0548 0.6595 + 404PII P44 6734 9.165 4.227 13.954 -0.2401 0.0189 -0.4474 + 404PII O45 6735 9.104 4.159 14.093 -0.2300 -0.0863 -0.4889 + 404PII O46 6736 8.840 4.153 14.097 -0.1577 0.8097 0.1692 + 404PII O47 6737 8.970 4.355 14.194 0.7014 0.1045 -0.1219 + 404PII P48 6738 8.962 4.206 14.169 0.1718 0.0911 0.1329 + 404PII O49 6739 8.954 4.129 14.315 -0.1307 -0.0584 0.0421 + 404PII C51 6740 8.890 4.188 14.428 -0.0262 0.1827 -0.0244 + 404PII H511 6741 8.901 4.124 14.518 2.2037 0.6395 0.0439 + 404PII H512 6742 8.929 4.289 14.454 0.6725 -0.2313 0.5241 + 404PII C52 6743 8.740 4.200 14.422 -0.0322 0.0928 0.0126 + 404PII H521 6744 8.690 4.108 14.389 -2.1966 1.6301 -1.0584 + 404PII C53 6745 8.656 4.302 14.447 -0.2120 -0.1646 0.4320 + 404PII C530 6746 8.509 4.279 14.427 -0.2347 0.5456 -0.2734 + 404PII H530 6747 8.463 4.360 14.366 -0.2334 -1.5747 -3.0589 + 404PII H531 6748 8.485 4.184 14.375 0.0617 0.2826 0.0734 + 404PII H532 6749 8.458 4.268 14.525 0.2168 0.0046 -0.1085 + 404PII C54 6750 8.692 4.439 14.497 -0.1598 -0.1613 0.3761 + 404PII H541 6751 8.674 4.515 14.419 -0.8274 -0.6248 0.0798 + 404PII H542 6752 8.797 4.440 14.535 0.1261 -0.7510 -0.4052 + 404PII C55 6753 8.628 4.480 14.630 -0.1409 0.2887 0.2499 + 404PII H551 6754 8.597 4.388 14.684 0.9825 -0.8870 -1.1021 + 404PII H552 6755 8.703 4.527 14.698 0.8255 -0.2417 -0.4217 + 404PII C56 6756 8.506 4.563 14.606 -0.1626 0.1982 0.1390 + 404PII H561 6757 8.435 4.511 14.540 0.6877 0.7278 -1.1990 + 404PII C57 6758 8.465 4.685 14.645 -0.2868 -0.0030 0.6401 + 404PII C570 6759 8.325 4.728 14.610 -0.0483 0.2876 0.0552 + 404PII H570 6760 8.267 4.750 14.702 0.0526 2.3160 -0.3800 + 404PII H571 6761 8.326 4.831 14.570 0.4205 -0.8182 -2.7878 + 404PII H572 6762 8.262 4.673 14.538 -0.6640 1.8396 -0.5766 + 404PII C58 6763 8.548 4.775 14.732 0.2552 -0.0713 0.2027 + 404PII H581 6764 8.516 4.786 14.838 -1.8197 1.7085 -0.6074 + 404PII H582 6765 8.647 4.726 14.743 -0.2342 -0.3813 3.2735 + 404PII C59 6766 8.576 4.913 14.674 0.4499 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8.528 5.286 15.019 0.6352 -0.5363 -2.0294 + 404PII C65 6784 8.396 5.448 15.020 -0.2075 -0.2698 0.3558 + 404PII C650 6785 8.331 5.565 14.953 -0.1732 -0.2870 0.3008 + 404PII H650 6786 8.380 5.661 14.979 -0.2227 0.0444 -0.8303 + 404PII H651 6787 8.221 5.567 14.968 -0.1429 1.5141 0.2278 + 404PII H652 6788 8.339 5.566 14.842 -0.4821 -0.1452 0.2791 + 404PII C66 6789 8.399 5.436 15.170 0.4263 0.1296 0.3883 + 404PII H661 6790 8.486 5.380 15.211 -0.4889 -0.2222 1.8477 + 404PII H662 6791 8.418 5.539 15.206 -0.9302 0.2458 0.7942 + 404PII C67 6792 8.273 5.374 15.231 0.1748 -0.0974 -0.3485 + 404PII H671 6793 8.257 5.407 15.336 -0.8875 0.1293 -0.5764 + 404PII H672 6794 8.189 5.427 15.181 1.9618 2.3138 -0.8044 + 404PII C68 6795 8.264 5.224 15.229 0.0789 -0.0925 -0.2751 + 404PII H681 6796 8.215 5.185 15.139 -4.6121 1.3711 1.6369 + 404PII C69 6797 8.308 5.140 15.323 -0.7232 0.1027 0.2655 + 404PII C690 6798 8.304 4.991 15.303 0.5056 0.0710 0.2317 + 404PII H690 6799 8.250 4.940 15.386 1.5967 0.7579 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6866 8.668 5.168 16.750 -0.3107 -2.2767 -1.3032 + 404PII C90 6867 8.966 4.987 16.822 -0.2039 -0.0459 0.2777 + 404PII H901 6868 9.028 5.011 16.733 -1.0295 -2.2379 -0.8910 + 404PII H902 6869 8.991 4.879 16.825 1.3628 0.3106 -0.1153 + 404PII C91 6870 9.001 5.057 16.954 0.0028 -0.0266 0.2189 + 404PII H911 6871 8.969 4.997 17.042 -2.7973 0.1704 -0.6771 + 404PII H912 6872 8.953 5.157 16.949 -0.9916 -0.5894 -1.6687 + 404PII C92 6873 9.150 5.077 16.952 0.0211 -0.1855 0.5164 + 404PII H921 6874 9.211 4.988 16.927 1.1975 0.4642 1.0445 + 404PII C93 6875 9.220 5.190 16.968 0.0098 -0.0706 -0.2463 + 404PII C94 6876 9.163 5.325 17.004 -0.4804 -0.3067 -0.1501 + 404PII H940 6877 9.194 5.360 17.104 -1.9123 -3.0395 1.2572 + 404PII H941 6878 9.052 5.333 17.008 -0.6765 -1.9089 -1.8535 + 404PII H942 6879 9.198 5.404 16.935 -0.0139 -0.6351 -0.2791 + 404PII C95 6880 9.369 5.189 16.945 -0.0470 0.4913 -0.7268 + 404PII H950 6881 9.430 5.206 17.036 0.9074 1.7884 -1.6007 + 404PII H951 6882 9.403 5.246 16.857 -0.5976 1.9599 0.0197 + 404PII H952 6883 9.400 5.087 16.912 -0.2353 1.1905 -3.0578 + 404PII N1 6884 9.613 3.539 13.669 0.5789 0.1613 0.2746 + 404PII HN1 6885 9.647 3.500 13.754 3.4869 -1.8428 -1.8099 + 404PII CA1 6886 9.658 3.485 13.545 0.2455 -0.8468 0.5891 + 404PII HA1 6887 9.601 3.532 13.466 -0.0821 0.4052 1.5705 + 404PII CB1 6888 9.811 3.490 13.530 0.1769 0.3601 0.2663 + 404PII HB1 6889 9.840 3.436 13.438 -1.3012 -0.5243 0.3187 + 404PII HB2 6890 9.851 3.592 13.551 0.8460 1.2024 -5.0075 + 404PII HB3 6891 9.860 3.425 13.606 2.0381 -0.7997 -1.9329 + 404PII C1 6892 9.625 3.341 13.527 -0.1166 -0.6808 -0.0512 + 404PII O1 6893 9.638 3.282 13.420 -0.3541 -0.2730 -0.3117 + 404PII CD1 6894 9.621 3.014 13.583 0.4165 0.2306 -0.6309 + 404PII OE1 6895 9.584 2.928 13.499 -0.3041 -0.4155 0.3511 + 404PII OE2 6896 9.734 3.002 13.637 0.1673 0.0194 -0.1660 + 404PII N2 6897 9.573 3.262 13.623 0.0674 -0.1224 0.4954 + 404PII HN2 6898 9.555 3.307 13.711 -1.7694 1.6439 -0.7822 + 404PII CA2 6899 9.526 3.128 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6999 14.583 1.268 18.926 0.8060 -4.1269 -6.5804 + 405PII O23 7000 14.404 1.230 19.010 -0.1956 0.2770 0.0301 + 405PII C31 7001 14.465 1.124 19.083 -0.5497 0.1264 0.1136 + 405PII H31 7002 14.497 1.042 19.015 -1.8574 -0.3785 0.1093 + 405PII C32 7003 14.359 1.070 19.181 -0.8536 0.8906 0.2014 + 405PII H321 7004 14.401 0.980 19.230 -2.6312 0.0559 0.1878 + 405PII H322 7005 14.292 1.006 19.121 3.4460 -0.3281 -3.3564 + 405PII H323 7006 14.300 1.135 19.249 0.3309 3.5555 -1.2789 + 405PII C 7007 14.576 1.168 19.172 -0.3032 -0.0554 -0.1210 + 405PII O33 7008 14.674 1.094 19.186 -0.2933 0.0246 0.2382 + 405PII C25 7009 14.315 1.202 18.745 -0.0155 -0.0316 -0.1390 + 405PII H25 7010 14.296 1.126 18.665 -1.5528 1.4779 -1.2112 + 405PII O25 7011 14.278 1.335 18.710 1.1090 0.4854 0.6495 + 405PII C21 7012 14.306 1.426 18.816 -0.5199 0.4439 1.1234 + 405PII H21 7013 14.262 1.397 18.914 0.5120 -1.8513 0.9239 + 405PII O41 7014 14.301 1.562 18.774 0.1625 0.2828 0.5245 + 405PII O42 7015 14.052 1.545 18.789 0.1942 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7507 11.711 4.104 13.748 -0.1295 0.1699 -0.0375 + 406PII HN5 7508 11.641 4.090 13.678 0.8351 -0.7849 -0.8233 + 406PII CA5 7509 11.678 4.090 13.886 -0.0090 -0.2494 -0.0577 + 406PII HA5 7510 11.726 4.167 13.944 1.5653 -0.7375 -0.7132 + 406PII CB5 7511 11.715 3.949 13.934 -0.3466 -0.4956 -0.5248 + 406PII HB15 7512 11.680 3.939 14.039 -1.5486 -0.0791 -0.8965 + 406PII HB25 7513 11.668 3.875 13.865 -0.9077 0.1529 -0.8466 + 406PII HB35 7514 11.822 3.923 13.923 -0.1222 0.5850 -0.8255 + 406PII C6 7515 11.528 4.108 13.909 0.0115 0.0224 -0.0537 + 406PII OT1 7516 11.451 4.115 13.810 -0.2993 -0.2844 0.1819 + 406PII OT2 7517 11.480 4.126 14.024 -0.6217 0.3588 -0.3778 + 407PII C13 7518 12.944 6.816 19.230 1.4538 -2.0225 -0.3521 + 407PII H13 7519 13.007 6.726 19.240 3.1404 -0.0358 7.3379 + 407PII O13 7520 12.853 6.782 19.332 1.0121 0.8163 0.2013 + 407PII HO13 7521 12.775 6.816 19.287 -1.1921 -0.4603 3.0560 + 407PII C14 7522 12.881 6.876 19.110 -0.4494 -0.7362 1.2981 + 407PII H14 7523 12.832 6.974 19.131 1.5324 1.3295 -3.6434 + 407PII O14 7524 12.776 6.800 19.055 0.0433 -0.2512 -0.3187 + 407PII HO14 7525 12.785 6.730 18.989 -1.4075 1.7366 -2.6378 + 407PII C16 7526 12.935 6.965 18.883 -0.3340 0.4234 -0.8664 + 407PII H161 7527 12.879 6.909 18.805 -2.2347 -1.7889 2.0726 + 407PII H162 7528 13.015 7.013 18.823 -1.1009 1.8130 -0.7963 + 407PII O16 7529 12.869 7.086 18.919 0.0135 0.4738 -0.3652 + 407PII HO16 7530 12.930 7.123 18.984 0.8872 -1.9637 0.2215 + 407PII C12 7531 13.042 6.911 19.285 -1.6751 0.8229 0.3884 + 407PII H12 7532 12.986 7.005 19.303 0.1213 1.5273 2.5168 + 407PII N17 7533 13.105 6.871 19.408 -0.9301 -0.1669 -0.3237 + 407PII H17 7534 13.154 6.786 19.428 -0.5438 0.8387 3.0227 + 407PII C18 7535 13.099 6.927 19.530 0.0908 -0.5778 -0.0847 + 407PII O18 7536 13.029 7.025 19.555 -0.1858 -0.6289 -0.6435 + 407PII C19 7537 13.181 6.869 19.644 0.7499 1.0121 0.2609 + 407PII H191 7538 13.163 6.760 19.636 2.7328 0.4637 3.2189 + 407PII H192 7539 13.156 6.909 19.745 -1.6484 -0.5085 0.2962 + 407PII H193 7540 13.288 6.881 19.616 1.6806 -2.8800 2.0939 + 407PII C11 7541 13.146 6.938 19.183 -1.3407 0.5870 0.6644 + 407PII H11 7542 13.196 6.843 19.152 -0.6196 -0.7578 5.8712 + 407PII O15 7543 13.083 6.990 19.067 2.3570 -1.4313 -2.2931 + 407PII C15 7544 12.988 6.902 19.007 -1.8942 1.3598 0.2820 + 407PII H15 7545 13.015 6.798 18.980 -4.8126 1.2890 -2.4703 + 407PII O24 7546 13.238 7.027 19.239 -0.6959 0.1909 0.2226 + 407PII C24 7547 13.357 7.059 19.170 -0.4722 -0.9314 0.0904 + 407PII H24 7548 13.365 7.169 19.184 -2.1370 -0.8326 0.2405 + 407PII C26 7549 13.471 7.116 18.951 0.4369 -0.0837 -0.2302 + 407PII H261 7550 13.574 7.082 18.970 0.7646 0.7627 -0.5035 + 407PII H262 7551 13.449 7.090 18.845 -2.2730 -1.6443 0.6755 + 407PII O26 7552 13.464 7.256 18.972 -0.1718 -0.0814 -0.4420 + 407PII HO26 7553 13.509 7.274 19.055 0.3654 0.5589 -0.8789 + 407PII C22 7554 13.471 6.842 19.184 1.2278 -0.0036 0.3999 + 407PII H22 7555 13.570 6.795 19.203 0.3982 -1.9259 0.0804 + 407PII N27 7556 13.377 6.756 19.250 0.6714 0.5024 0.2614 + 407PII H27 7557 13.295 6.732 19.199 2.8964 2.8690 -4.5040 + 407PII C28 7558 13.375 6.699 19.372 0.2582 -0.3661 -0.1473 + 407PII O28 7559 13.270 6.650 19.413 0.4668 -0.7916 -0.1253 + 407PII C29 7560 13.500 6.696 19.459 0.0204 -0.0469 0.1973 + 407PII H291 7561 13.548 6.795 19.473 0.9423 -0.3447 -0.8285 + 407PII H292 7562 13.565 6.621 19.409 -1.6978 -3.9833 3.8390 + 407PII H293 7563 13.459 6.660 19.555 0.7840 -1.0332 0.1656 + 407PII C23 7564 13.473 6.985 19.223 -0.2139 -0.0659 0.7279 + 407PII H23 7565 13.466 6.987 19.334 -2.6925 -3.8993 0.6612 + 407PII O23 7566 13.591 7.062 19.214 -0.2493 -0.0903 -0.0143 + 407PII C31 7567 13.682 7.046 19.323 0.1855 0.4322 -0.2931 + 407PII H31 7568 13.707 6.938 19.331 -0.5770 0.1704 -1.4371 + 407PII C32 7569 13.810 7.098 19.255 -0.0280 0.6817 -0.5196 + 407PII H321 7570 13.789 7.185 19.191 -1.1511 0.0168 -1.0579 + 407PII H322 7571 13.838 7.012 19.190 3.0713 0.0423 1.6366 + 407PII H323 7572 13.894 7.121 19.324 2.2729 0.5943 -3.2738 + 407PII C 7573 13.641 7.117 19.448 -0.3383 0.1580 -0.3221 + 407PII O33 7574 13.563 7.073 19.532 -0.4042 0.1509 -0.3854 + 407PII C25 7575 13.361 7.043 19.021 0.5402 -0.0170 0.0076 + 407PII H25 7576 13.266 7.083 18.980 1.8844 6.4292 3.0992 + 407PII O25 7577 13.355 6.906 18.984 -1.2892 -0.0443 0.3713 + 407PII C21 7578 13.469 6.837 19.036 -1.6505 -0.5908 0.4574 + 407PII H21 7579 13.568 6.865 18.995 -1.9064 0.8551 0.7969 + 407PII O41 7580 13.465 6.702 18.993 -0.1992 -0.5933 0.3206 + 407PII O42 7581 13.222 6.633 19.050 -0.0985 0.0549 0.0755 + 407PII O43 7582 13.375 6.471 18.944 -0.5704 -0.5334 -0.4992 + 407PII P44 7583 13.329 6.615 18.946 -0.2143 -0.4226 0.0339 + 407PII O45 7584 13.274 6.676 18.800 0.0223 -0.3305 -0.0120 + 407PII O46 7585 13.100 6.485 18.753 -0.2837 0.2179 0.3138 + 407PII O47 7586 13.326 6.483 18.627 -0.1907 0.2143 -0.1779 + 407PII P48 7587 13.215 6.562 18.693 -0.3317 -0.0486 -0.1111 + 407PII O49 7588 13.153 6.643 18.563 -0.3643 0.5449 0.2785 + 407PII C51 7589 13.096 6.559 18.462 0.2308 0.5151 -0.0527 + 407PII H511 7590 13.052 6.468 18.506 1.2357 0.6092 1.1349 + 407PII H512 7591 13.170 6.535 18.383 0.6868 -1.9484 1.1152 + 407PII C52 7592 12.992 6.657 18.416 0.1411 0.5764 0.2993 + 407PII H521 7593 13.021 6.762 18.433 -0.4049 0.6160 0.9427 + 407PII C53 7594 12.871 6.628 18.366 0.6521 0.2277 -0.7849 + 407PII C530 7595 12.769 6.739 18.368 0.7212 0.2638 0.6118 + 407PII H530 7596 12.676 6.722 18.425 0.3342 -0.7547 -0.3272 + 407PII H531 7597 12.812 6.834 18.406 -1.2315 0.7778 1.5325 + 407PII H532 7598 12.733 6.767 18.267 -1.8948 -0.6290 1.2854 + 407PII C54 7599 12.820 6.491 18.332 0.5401 0.0350 0.1793 + 407PII H541 7600 12.736 6.462 18.397 -0.2910 1.0292 -0.4576 + 407PII H542 7601 12.892 6.410 18.359 -1.3444 -1.0708 1.8705 + 407PII C55 7602 12.790 6.469 18.183 -0.2319 -0.0343 0.3424 + 407PII H551 7603 12.882 6.492 18.124 -0.4746 -0.1486 -0.0782 + 407PII H552 7604 12.777 6.360 18.166 0.6669 -0.0822 -0.0487 + 407PII C56 7605 12.668 6.535 18.127 -0.0244 0.2196 0.1626 + 407PII H561 7606 12.663 6.644 18.139 -2.0373 0.3642 -1.9396 + 407PII C57 7607 12.568 6.502 18.044 -0.3611 0.2531 0.5597 + 407PII C570 7608 12.450 6.594 18.028 -0.0397 0.7188 0.8706 + 407PII H570 7609 12.440 6.673 18.106 1.9896 1.4660 0.3979 + 407PII H571 7610 12.360 6.531 18.018 0.5220 0.0769 -0.1965 + 407PII H572 7611 12.472 6.658 17.940 1.6595 -1.6419 -0.4334 + 407PII C58 7612 12.556 6.366 17.981 -0.6097 0.3799 0.3339 + 407PII H581 7613 12.639 6.309 18.029 -0.3367 0.4613 -0.0500 + 407PII H582 7614 12.455 6.324 17.999 1.0826 -4.5362 -1.3759 + 407PII C59 7615 12.577 6.388 17.831 -0.5456 -0.2849 0.2259 + 407PII H591 7616 12.501 6.462 17.798 -1.3920 -0.9256 0.7589 + 407PII H592 7617 12.673 6.443 17.820 -0.8322 0.4465 1.2581 + 407PII C60 7618 12.582 6.263 17.748 -0.0028 -0.1502 0.0628 + 407PII H601 7619 12.642 6.182 17.791 2.0409 1.0983 -0.4461 + 407PII C61 7620 12.514 6.237 17.636 -0.1491 0.5194 -0.0035 + 407PII C610 7621 12.529 6.099 17.578 -0.0806 0.4788 0.1010 + 407PII H610 7622 12.581 6.106 17.480 -0.6685 0.1911 -0.2186 + 407PII H611 7623 12.430 6.059 17.548 -0.6525 0.9356 1.3705 + 407PII H612 7624 12.572 6.022 17.644 -1.2688 -0.6176 -0.4034 + 407PII C62 7625 12.426 6.328 17.554 -0.1060 0.0425 -0.5893 + 407PII H621 7626 12.363 6.391 17.620 0.0004 0.1625 -0.6044 + 407PII H622 7627 12.353 6.270 17.494 0.8417 -0.8910 -0.8423 + 407PII C63 7628 12.501 6.424 17.461 -0.0845 0.4290 -0.1891 + 407PII H631 7629 12.430 6.501 17.423 1.3009 0.4500 -2.7954 + 407PII H632 7630 12.572 6.482 17.524 0.6675 -1.2441 0.5041 + 407PII C64 7631 12.564 6.356 17.343 -0.5837 -0.2714 -0.0371 + 407PII H641 7632 12.672 6.341 17.349 -0.3975 1.6435 1.3420 + 407PII C65 7633 12.513 6.333 17.221 -0.3819 0.3409 -0.2308 + 407PII C650 7634 12.602 6.270 17.116 -0.0695 -0.6775 0.6329 + 407PII H650 7635 12.622 6.333 17.027 0.1594 -0.9203 0.5189 + 407PII H651 7636 12.552 6.181 17.072 0.5734 -1.0750 0.7167 + 407PII H652 7637 12.697 6.231 17.156 0.7860 -0.1733 -0.9085 + 407PII C66 7638 12.369 6.356 17.187 -0.5499 -0.0196 0.2033 + 407PII H661 7639 12.319 6.395 17.278 0.7218 0.3152 0.7445 + 407PII H662 7640 12.324 6.256 17.166 1.0222 -0.8330 0.7548 + 407PII C67 7641 12.337 6.451 17.071 0.1221 0.0610 0.0821 + 407PII H671 7642 12.394 6.546 17.063 -0.3126 0.0735 -3.0366 + 407PII H672 7643 12.372 6.393 16.982 -0.9393 -2.4456 1.2682 + 407PII C68 7644 12.191 6.473 17.041 0.2052 0.7199 0.1213 + 407PII H681 7645 12.130 6.493 17.130 -1.3449 -0.3553 -0.6986 + 407PII C69 7646 12.135 6.479 16.919 0.0976 -0.1888 0.1474 + 407PII C690 7647 11.987 6.507 16.910 0.1063 -0.2733 -0.4251 + 407PII H690 7648 11.968 6.585 16.834 -1.1105 0.0799 0.2505 + 407PII H691 7649 11.952 6.545 17.008 0.9871 0.7641 -0.5144 + 407PII H692 7650 11.940 6.411 16.881 -1.0105 0.0312 0.3875 + 407PII C70 7651 12.206 6.463 16.788 -0.5948 -0.4771 -0.2006 + 407PII H701 7652 12.185 6.547 16.718 -1.3678 -0.4226 0.0928 + 407PII H702 7653 12.315 6.468 16.810 -0.8408 0.8434 0.7618 + 407PII C71 7654 12.177 6.335 16.710 -0.1009 -0.4376 -0.4516 + 407PII H711 7655 12.222 6.347 16.609 -0.4623 -1.9953 -0.7867 + 407PII H712 7656 12.067 6.332 16.690 -0.2443 -0.4804 0.3444 + 407PII C72 7657 12.226 6.208 16.773 0.3580 0.1110 0.2924 + 407PII H721 7658 12.228 6.222 16.882 -1.0666 -1.3221 0.5145 + 407PII C73 7659 12.234 6.082 16.728 0.5569 0.1224 0.3146 + 407PII C730 7660 12.182 6.040 16.593 0.6143 -0.4236 0.4529 + 407PII H730 7661 12.166 6.126 16.524 0.7911 0.7468 1.8546 + 407PII H731 7662 12.263 5.976 16.554 -0.7208 -1.3737 -0.7600 + 407PII H732 7663 12.087 5.983 16.602 0.4549 -0.0313 1.3294 + 407PII C74 7664 12.282 5.975 16.822 0.4655 0.2125 0.4603 + 407PII H741 7665 12.297 6.014 16.925 2.8955 -0.4356 0.3443 + 407PII H742 7666 12.204 5.896 16.821 -0.2313 0.8901 1.7706 + 407PII C75 7667 12.404 5.891 16.784 0.1977 0.1838 -0.3423 + 407PII H751 7668 12.394 5.799 16.845 0.1787 0.4965 0.1284 + 407PII H752 7669 12.399 5.873 16.674 -0.7917 0.6950 -0.3857 + 407PII C76 7670 12.529 5.960 16.829 0.1251 0.1730 -0.1500 + 407PII H761 7671 12.531 5.995 16.933 -0.5507 -0.2663 -0.0010 + 407PII C77 7672 12.627 6.007 16.750 -0.0027 -0.0814 -0.4939 + 407PII C770 7673 12.742 6.075 16.819 -0.3440 -0.3489 0.3391 + 407PII H770 7674 12.779 6.154 16.750 0.7571 -2.3411 -1.3352 + 407PII H771 7675 12.823 6.003 16.842 0.1685 0.4666 1.0781 + 407PII H772 7676 12.717 6.126 16.915 -1.5918 -0.6576 0.1768 + 407PII C78 7677 12.633 5.978 16.603 -0.1615 0.2396 -0.5543 + 407PII H781 7678 12.534 5.958 16.557 -0.9205 2.3536 0.1973 + 407PII H782 7679 12.675 6.065 16.548 1.4725 0.9626 1.8513 + 407PII C79 7680 12.721 5.861 16.557 -0.2553 -0.0307 -0.0344 + 407PII H791 7681 12.680 5.835 16.457 -1.3285 0.7071 0.2086 + 407PII H792 7682 12.686 5.775 16.618 -1.0663 0.2051 -0.1797 + 407PII C80 7683 12.871 5.865 16.559 -0.2608 0.1770 -0.2235 + 407PII H801 7684 12.920 5.815 16.644 -0.3858 1.8568 0.8373 + 407PII C81 7685 12.946 5.908 16.457 0.2033 -0.7001 -0.2625 + 407PII C810 7686 13.095 5.907 16.479 0.2068 -0.1980 -0.2462 + 407PII H810 7687 13.133 5.837 16.401 1.5707 -0.6297 0.8055 + 407PII H811 7688 13.129 5.871 16.579 -2.1466 1.5439 1.1883 + 407PII H812 7689 13.147 6.002 16.458 1.0567 -1.3093 -3.2142 + 407PII C82 7690 12.892 5.956 16.326 -0.2769 0.4592 0.3429 + 407PII H821 7691 12.792 5.907 16.314 -1.9646 4.5008 -2.2178 + 407PII H822 7692 12.943 5.911 16.238 0.6524 -0.4089 1.3303 + 407PII C83 7693 12.885 6.108 16.311 -0.0568 0.4239 -0.1465 + 407PII H831 7694 12.846 6.148 16.407 -1.7924 1.2311 -1.1792 + 407PII H832 7695 12.814 6.127 16.228 0.6002 -2.9022 -1.5187 + 407PII C84 7696 13.018 6.176 16.294 0.1926 0.0026 0.0635 + 407PII H841 7697 13.054 6.209 16.392 0.1301 0.2461 0.0120 + 407PII C85 7698 13.078 6.215 16.180 0.0596 0.1720 0.0547 + 407PII C850 7699 13.011 6.187 16.048 -0.6504 0.5158 0.3353 + 407PII H850 7700 12.999 6.284 15.994 -1.7967 0.3871 0.3497 + 407PII H851 7701 12.919 6.125 16.059 0.4079 -1.1282 -0.1179 + 407PII H852 7702 13.078 6.125 15.985 0.0413 1.2207 0.3922 + 407PII C86 7703 13.207 6.290 16.181 0.0906 0.1119 0.1628 + 407PII H861 7704 13.281 6.229 16.125 -0.9399 -1.2063 0.2477 + 407PII H862 7705 13.189 6.390 16.138 0.0642 -0.5368 -1.3406 + 407PII C87 7706 13.267 6.311 16.321 0.2601 0.1230 0.0955 + 407PII H871 7707 13.184 6.361 16.375 -0.2642 -0.1270 -0.4830 + 407PII H872 7708 13.287 6.212 16.367 1.4097 0.8503 1.1879 + 407PII C88 7709 13.394 6.392 16.316 -0.1956 0.8416 -0.1717 + 407PII H881 7710 13.440 6.389 16.216 0.3165 1.1942 0.0571 + 407PII C89 7711 13.447 6.460 16.418 0.5312 0.2078 -0.1187 + 407PII C890 7712 13.373 6.467 16.549 0.7350 -0.0815 0.0034 + 407PII H890 7713 13.409 6.558 16.603 1.0525 -0.6399 0.7438 + 407PII H891 7714 13.262 6.475 16.549 0.7081 -0.5262 0.0327 + 407PII H892 7715 13.401 6.373 16.601 0.5206 -1.1118 -1.7377 + 407PII C90 7716 13.569 6.547 16.410 0.4475 0.3401 0.0617 + 407PII H901 7717 13.641 6.500 16.340 0.8218 1.0441 -0.0238 + 407PII H902 7718 13.618 6.548 16.510 -0.0627 -1.9613 0.3236 + 407PII C91 7719 13.537 6.691 16.368 -0.0388 0.2216 0.0378 + 407PII H911 7720 13.470 6.743 16.440 0.0764 0.3532 0.0496 + 407PII H912 7721 13.487 6.682 16.269 0.2555 -0.8831 -0.0096 + 407PII C92 7722 13.662 6.771 16.348 -0.2154 0.5440 0.2303 + 407PII H921 7723 13.705 6.760 16.247 -0.3892 0.3697 0.1683 + 407PII C93 7724 13.723 6.854 16.434 0.0671 0.8696 -0.2929 + 407PII C94 7725 13.680 6.863 16.578 -0.0702 0.1250 -0.2852 + 407PII H940 7726 13.629 6.957 16.609 -1.9122 -1.0088 0.1938 + 407PII H941 7727 13.769 6.856 16.644 -1.3758 0.0279 1.4902 + 407PII H942 7728 13.608 6.785 16.613 -0.5787 -0.8959 -3.5900 + 407PII C95 7729 13.855 6.913 16.396 0.4164 -0.0558 -0.4814 + 407PII H950 7730 13.885 6.908 16.289 0.3098 -3.6852 -0.3428 + 407PII H951 7731 13.853 7.022 16.420 2.6512 0.2575 -1.6127 + 407PII H952 7732 13.930 6.856 16.455 0.5029 0.0960 -0.4291 + 407PII N1 7733 13.686 7.242 19.471 -0.4951 0.2390 -0.4480 + 407PII HN1 7734 13.734 7.277 19.390 0.4153 -0.6933 -0.2992 + 407PII CA1 7735 13.662 7.322 19.587 -0.1774 -0.0428 -0.1899 + 407PII HA1 7736 13.671 7.254 19.671 -1.6340 1.3592 1.1177 + 407PII CB1 7737 13.768 7.433 19.593 0.0121 -0.2500 0.1972 + 407PII HB1 7738 13.871 7.400 19.617 0.6928 1.0082 -0.9468 + 407PII HB2 7739 13.750 7.494 19.684 -2.4793 2.3550 -2.0332 + 407PII HB3 7740 13.769 7.500 19.505 -1.0015 -0.5671 -0.0556 + 407PII C1 7741 13.520 7.369 19.593 -0.1489 0.0445 -0.0879 + 407PII O1 7742 13.464 7.364 19.702 -0.3013 0.5571 -0.1474 + 407PII CD1 7743 13.310 7.596 19.488 0.0454 0.3690 0.1088 + 407PII OE1 7744 13.220 7.631 19.568 -0.3248 -0.3391 0.0098 + 407PII OE2 7745 13.384 7.672 19.420 0.3803 -0.0541 0.0010 + 407PII N2 7746 13.464 7.403 19.475 -0.1516 0.0283 -0.0943 + 407PII HN2 7747 13.516 7.394 19.390 -0.7746 -2.2514 -0.2495 + 407PII CA2 7748 13.329 7.447 19.463 -0.0893 0.3259 0.2623 + 407PII HA2 7749 13.263 7.401 19.539 1.2563 -2.8969 -0.4958 + 407PII CB2 7750 13.270 7.411 19.325 -0.2012 0.5546 0.2466 + 407PII HB11 7751 13.263 7.302 19.305 -0.2024 0.9964 -2.1655 + 407PII HB21 7752 13.334 7.449 19.243 1.9063 1.2349 2.1799 + 407PII CG1 7753 13.133 7.473 19.302 0.0122 0.9092 -0.0163 + 407PII HG11 7754 13.065 7.439 19.383 1.7999 -4.5386 -0.8409 + 407PII HG21 7755 13.134 7.584 19.308 -0.1363 0.8305 1.3658 + 407PII C2 7756 13.080 7.469 19.163 0.0350 0.0312 -0.0028 + 407PII O2 7757 12.991 7.389 19.132 0.3259 -0.5621 0.7121 + 407PII N3 7758 13.141 7.548 19.072 -0.0525 -0.5396 -0.5642 + 407PII HN3 7759 13.222 7.597 19.104 -0.1653 0.9331 -2.5611 + 407PII CA3 7760 13.124 7.550 18.930 0.1732 -0.0416 -0.5897 + 407PII HA3 7761 13.173 7.460 18.898 -0.5115 0.3987 -2.8987 + 407PII CB3 7762 12.980 7.546 18.877 -0.2164 0.0452 0.4919 + 407PII HB13 7763 12.959 7.625 18.802 -1.7086 0.8916 1.7814 + 407PII HB23 7764 12.919 7.560 18.968 0.5245 -0.5432 1.0686 + 407PII CG2 7765 12.936 7.407 18.831 -0.0120 0.0919 0.1384 + 407PII HG12 7766 12.826 7.423 18.837 0.4956 3.3354 0.7766 + 407PII HG22 7767 12.970 7.333 18.907 -0.8739 -2.3480 -1.8295 + 407PII CD2 7768 12.997 7.374 18.695 0.6656 0.7118 0.2741 + 407PII HD12 7769 13.106 7.370 18.715 0.5042 0.7535 1.1823 + 407PII HD22 7770 12.957 7.272 18.676 -1.4811 1.5396 0.3205 + 407PII CE 7771 12.952 7.461 18.578 0.1316 -0.1733 -0.1687 + 407PII HE1 7772 12.998 7.563 18.573 -0.5784 0.1970 0.9814 + 407PII HE2 7773 12.842 7.477 18.584 0.2588 0.6080 0.1092 + 407PII NZ 7774 12.986 7.390 18.452 0.0099 -0.0297 -0.3034 + 407PII HZ1 7775 12.977 7.288 18.472 -1.0116 0.2112 0.4943 + 407PII HZ2 7776 13.083 7.407 18.421 0.0544 -1.3415 -0.8390 + 407PII HZ3 7777 12.929 7.418 18.370 -0.6894 -2.7788 -0.7730 + 407PII C4 7778 13.207 7.663 18.879 -0.4072 0.7914 0.2940 + 407PII O4 7779 13.163 7.753 18.807 -0.3436 0.4202 -0.2060 + 407PII N4 7780 13.335 7.662 18.918 -0.2352 -0.0703 -0.3172 + 407PII HN4 7781 13.378 7.599 18.982 -1.4845 2.0233 2.5723 + 407PII CA4 7782 13.438 7.734 18.849 -0.0782 0.0303 0.0218 + 407PII HA4 7783 13.417 7.721 18.744 -1.5874 0.2068 0.3019 + 407PII CB4 7784 13.576 7.668 18.871 -0.3677 -0.6029 0.0078 + 407PII HB14 7785 13.566 7.558 18.875 -0.3251 -0.6813 -2.1418 + 407PII HB24 7786 13.622 7.700 18.967 -2.7546 0.9313 0.6418 + 407PII HB34 7787 13.646 7.692 18.787 -0.3070 -0.1315 0.2002 + 407PII C5 7788 13.449 7.875 18.894 -0.7791 0.1052 -0.0390 + 407PII O5 7789 13.468 7.953 18.801 0.4050 -0.8245 -0.5778 + 407PII N5 7790 13.433 7.903 19.025 -0.4767 0.4211 -0.0713 + 407PII HN5 7791 13.434 7.824 19.085 2.6266 0.0587 -0.5669 + 407PII CA5 7792 13.438 8.030 19.091 -0.1287 -0.0663 0.8543 + 407PII HA5 7793 13.431 8.014 19.197 -2.9792 -1.5587 0.4688 + 407PII CB5 7794 13.309 8.107 19.055 0.2322 0.1741 0.0810 + 407PII HB15 7795 13.309 8.202 19.112 -0.1367 1.5210 -2.1552 + 407PII HB25 7796 13.221 8.044 19.079 -0.0335 0.8746 0.9296 + 407PII HB35 7797 13.298 8.132 18.947 0.4026 -4.6669 -1.0533 + 407PII C6 7798 13.562 8.115 19.068 -0.2083 -0.0614 0.4108 + 407PII OT1 7799 13.671 8.057 19.092 -0.0791 -0.0686 -0.2253 + 407PII OT2 7800 13.553 8.235 19.030 -0.1540 -0.4938 -0.9801 + 408PII C13 7801 14.509 6.202 13.224 -0.1760 -0.4829 -0.3853 + 408PII H13 7802 14.436 6.118 13.232 -3.1854 1.5445 -5.5890 + 408PII O13 7803 14.476 6.315 13.300 0.1165 -0.2432 -0.6116 + 408PII HO13 7804 14.535 6.370 13.352 -3.0274 0.6574 2.0821 + 408PII C14 7805 14.526 6.227 13.079 1.7136 1.2789 0.1315 + 408PII H14 7806 14.616 6.280 13.042 2.9938 -0.8620 0.1462 + 408PII O14 7807 14.422 6.304 13.022 0.5697 0.2583 0.8164 + 408PII HO14 7808 14.394 6.357 13.097 -3.9221 -1.2140 0.1600 + 408PII C16 7809 14.564 6.086 12.865 -0.1004 -0.3476 0.8096 + 408PII H161 7810 14.476 6.108 12.801 -2.9945 0.0396 4.8777 + 408PII H162 7811 14.568 5.978 12.839 1.1464 -0.1524 0.2132 + 408PII O16 7812 14.670 6.177 12.835 0.0019 -0.6829 0.1214 + 408PII HO16 7813 14.757 6.150 12.865 2.6576 9.6069 1.9715 + 408PII C12 7814 14.630 6.134 13.275 0.5126 0.7961 -0.3156 + 408PII H12 7815 14.699 6.208 13.230 0.8115 -1.5358 -3.7450 + 408PII N17 7816 14.650 6.135 13.417 -0.4810 0.5596 -0.1756 + 408PII H17 7817 14.723 6.196 13.447 -1.6359 1.2833 1.1035 + 408PII C18 7818 14.563 6.089 13.509 0.8972 -1.1310 0.2894 + 408PII O18 7819 14.463 6.026 13.476 -0.2740 0.9859 -0.2765 + 408PII C19 7820 14.608 6.121 13.651 -0.9389 -0.6019 0.7397 + 408PII H191 7821 14.554 6.038 13.702 -1.6275 1.9435 4.1655 + 408PII H192 7822 14.598 6.223 13.694 -2.7791 -0.8745 0.9797 + 408PII H193 7823 14.703 6.076 13.686 1.2716 0.4491 -3.7619 + 408PII C11 7824 14.646 6.004 13.206 -0.5010 0.6521 -0.3033 + 408PII H11 7825 14.552 5.949 13.228 -0.4211 2.4226 4.6828 + 408PII O15 7826 14.655 6.028 13.066 -0.3470 1.6063 -0.1176 + 408PII C15 7827 14.540 6.093 13.012 -1.1870 0.7259 0.5878 + 408PII H15 7828 14.484 6.002 13.041 10.1745 -6.8774 -0.5896 + 408PII O24 7829 14.764 5.944 13.251 -0.8262 0.0574 -0.2212 + 408PII C24 7830 14.760 5.821 13.321 0.8820 0.3801 0.4283 + 408PII H24 7831 14.667 5.831 13.380 1.3002 3.5875 0.6010 + 408PII C26 7832 14.874 5.699 13.516 -0.8464 -1.0906 1.2068 + 408PII H261 7833 14.846 5.595 13.488 6.8788 -2.3591 -2.1601 + 408PII H262 7834 14.983 5.694 13.540 -1.2856 -0.7726 3.2049 + 408PII O26 7835 14.787 5.754 13.613 -0.2939 0.2104 0.9704 + 408PII HO26 7836 14.818 5.747 13.704 0.8555 1.1668 0.6554 + 408PII C22 7837 14.847 5.678 13.155 0.8423 -0.6576 0.7351 + 408PII H22 7838 14.840 5.589 13.089 0.2477 -0.3260 0.3541 + 408PII N27 7839 14.870 5.784 13.062 -0.8443 -1.0107 -0.0727 + 408PII H27 7840 14.946 5.824 13.112 0.8333 -5.5207 1.0130 + 408PII C28 7841 14.826 5.780 12.935 -0.5154 0.0178 -0.2230 + 408PII O28 7842 14.744 5.697 12.896 -0.8152 0.1739 0.0824 + 408PII C29 7843 14.902 5.871 12.841 0.3720 -0.3092 0.1704 + 408PII H291 7844 14.978 5.800 12.801 -1.7508 -0.0414 -4.4249 + 408PII H292 7845 14.963 5.949 12.892 -3.0467 2.8747 -0.6056 + 408PII H293 7846 14.851 5.901 12.747 3.9539 4.4042 -0.3785 + 408PII C23 7847 14.730 5.700 13.243 0.0568 1.3844 -0.8070 + 408PII H23 7848 14.640 5.731 13.185 0.6612 -4.2142 -4.8918 + 408PII O23 7849 14.691 5.582 13.311 0.6960 1.8271 0.3109 + 408PII C31 7850 14.569 5.577 13.384 0.5108 0.3659 -0.0804 + 408PII H31 7851 14.577 5.646 13.471 1.4098 -1.1720 1.0392 + 408PII C32 7852 14.569 5.446 13.463 -0.3386 0.5769 0.2868 + 408PII H321 7853 14.504 5.457 13.552 0.4341 -1.1899 1.0714 + 408PII H322 7854 14.535 5.355 13.409 -2.3878 0.6784 1.4120 + 408PII H323 7855 14.671 5.417 13.497 -1.0019 -0.0713 1.7084 + 408PII C 7856 14.451 5.609 13.298 0.1616 0.2147 0.3320 + 408PII O33 7857 14.386 5.712 13.318 0.2153 0.5377 -1.1031 + 408PII C25 7858 14.881 5.804 13.409 0.1258 -1.2192 1.1352 + 408PII H25 7859 14.899 5.902 13.458 -3.7676 1.1490 -2.1005 + 408PII O25 7860 14.988 5.774 13.320 -1.8260 1.3942 -2.0942 + 408PII C21 7861 14.965 5.657 13.242 0.3373 -1.2843 1.2922 + 408PII H21 7862 14.932 5.574 13.308 -2.0968 -0.3485 1.2702 + 408PII O41 7863 15.075 5.624 13.157 -0.3089 0.2651 -0.1685 + 408PII O42 7864 15.332 5.583 13.121 -0.4441 0.1739 -0.1760 + 408PII O43 7865 15.244 5.813 13.212 0.9317 -0.2167 -0.0316 + 408PII P44 7866 15.231 5.663 13.201 -0.3375 -0.1368 0.2804 + 408PII O45 7867 15.234 5.600 13.356 0.2655 -0.0873 0.2958 + 408PII O46 7868 15.448 5.481 13.422 -0.2606 -0.4519 -0.8599 + 408PII O47 7869 15.446 5.739 13.430 0.0081 -0.0380 -0.4847 + 408PII P48 7870 15.372 5.608 13.450 0.4610 -0.2150 0.0226 + 408PII O49 7871 15.313 5.608 13.604 -0.6261 -0.9943 -0.3975 + 408PII C51 7872 15.388 5.547 13.709 0.1308 -0.2177 -0.4887 + 408PII H511 7873 15.337 5.576 13.803 1.9291 2.1706 -0.2420 + 408PII H512 7874 15.489 5.590 13.727 -0.0349 1.8633 -4.3294 + 408PII C52 7875 15.403 5.397 13.707 0.0408 -0.2331 0.0536 + 408PII H521 7876 15.410 5.346 13.610 1.9686 -1.7789 1.0075 + 408PII C53 7877 15.383 5.314 13.810 0.1967 0.1582 0.4011 + 408PII C530 7878 15.401 5.167 13.784 0.6851 0.2923 -0.0408 + 408PII H530 7879 15.321 5.105 13.831 0.1891 1.5646 0.8135 + 408PII H531 7880 15.397 5.145 13.676 -0.3343 3.6134 -0.6844 + 408PII H532 7881 15.504 5.140 13.817 1.8427 0.6235 -3.3711 + 408PII C54 7882 15.344 5.345 13.952 -0.6806 0.2103 0.1485 + 408PII H541 7883 15.255 5.412 13.957 -0.1041 1.0081 -0.1796 + 408PII H542 7884 15.304 5.251 13.995 -0.5384 -1.2065 -2.7771 + 408PII C55 7885 15.446 5.408 14.048 0.0773 -0.2905 -0.3171 + 408PII H551 7886 15.500 5.487 13.991 1.9349 -0.0498 1.7832 + 408PII H552 7887 15.385 5.448 14.132 0.9717 1.8271 -0.6507 + 408PII C56 7888 15.552 5.315 14.100 0.3936 -0.0508 -0.5284 + 408PII H561 7889 15.614 5.271 14.021 -0.9963 0.6575 -2.0460 + 408PII C57 7890 15.572 5.270 14.224 0.3415 0.7450 -0.2313 + 408PII C570 7891 15.692 5.182 14.250 -0.2975 0.0746 0.4628 + 408PII H570 7892 15.656 5.091 14.302 -0.5754 -1.2321 -1.9913 + 408PII H571 7893 15.764 5.223 14.324 -0.5792 -0.2114 0.8954 + 408PII H572 7894 15.737 5.145 14.155 -0.6019 -0.6669 0.6100 + 408PII C58 7895 15.488 5.302 14.344 0.1573 0.2840 -0.2411 + 408PII H581 7896 15.497 5.212 14.408 1.1318 1.1186 0.7845 + 408PII H582 7897 15.381 5.302 14.315 0.5866 4.4075 -1.8988 + 408PII C59 7898 15.516 5.428 14.427 -0.2943 0.4131 -0.2624 + 408PII H591 7899 15.623 5.418 14.453 -0.7519 -0.0939 1.3873 + 408PII H592 7900 15.511 5.515 14.358 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408PII C850 7982 14.904 5.730 15.724 0.1530 -0.4640 0.3554 + 408PII H850 7983 14.899 5.820 15.789 2.4347 -0.3915 0.4536 + 408PII H851 7984 14.968 5.657 15.779 -0.1146 -1.6132 -0.8617 + 408PII H852 7985 14.805 5.683 15.706 0.1023 -0.2262 0.0140 + 408PII C86 7986 14.875 5.861 15.502 0.1380 -0.1316 0.4227 + 408PII H861 7987 14.902 5.967 15.524 1.0704 -0.1932 -0.4013 + 408PII H862 7988 14.907 5.866 15.395 -1.0111 0.8949 0.1225 + 408PII C87 7989 14.724 5.839 15.500 0.1358 -0.0693 -0.0314 + 408PII H871 7990 14.706 5.729 15.501 -0.1706 0.0052 1.5130 + 408PII H872 7991 14.677 5.876 15.406 -0.0411 0.7876 0.3955 + 408PII C88 7992 14.658 5.916 15.611 -0.1067 -0.1779 -0.1025 + 408PII H881 7993 14.724 5.932 15.698 -0.4697 -0.2423 0.1888 + 408PII C89 7994 14.539 5.977 15.612 -0.1276 -0.1980 -0.3128 + 408PII C890 7995 14.447 5.971 15.494 0.2394 -0.5991 -0.5752 + 408PII H890 7996 14.348 5.975 15.544 0.8121 0.6041 0.4680 + 408PII H891 7997 14.459 5.887 15.422 -0.2406 -0.1218 -1.2179 + 408PII H892 7998 14.464 6.058 15.426 2.0637 -1.6321 -1.4493 + 408PII C90 7999 14.493 6.038 15.742 0.1515 -0.5428 -0.0562 + 408PII H901 8000 14.557 6.002 15.826 1.3586 1.0320 -0.2972 + 408PII H902 8001 14.394 5.994 15.765 0.3044 -1.3639 -0.9774 + 408PII C91 8002 14.477 6.189 15.758 0.4080 -0.5382 0.2209 + 408PII H911 8003 14.450 6.209 15.864 1.1707 -2.1035 0.6942 + 408PII H912 8004 14.578 6.233 15.748 0.0791 -0.0770 -1.0881 + 408PII C92 8005 14.376 6.246 15.662 0.5541 -0.2724 0.2326 + 408PII H921 8006 14.415 6.256 15.560 2.9300 -2.3046 0.9468 + 408PII C93 8007 14.255 6.297 15.690 0.7994 0.6015 -0.2935 + 408PII C94 8008 14.195 6.310 15.827 0.1003 -0.7201 -0.4664 + 408PII H940 8009 14.247 6.248 15.903 1.2321 1.1026 0.2577 + 408PII H941 8010 14.089 6.277 15.821 -0.3653 0.8434 -1.1014 + 408PII H942 8011 14.197 6.413 15.869 -1.7789 -1.5897 1.8206 + 408PII C95 8012 14.179 6.359 15.576 -0.4037 -0.0851 0.1283 + 408PII H950 8013 14.076 6.317 15.577 -0.1689 -0.6180 1.2750 + 408PII H951 8014 14.159 6.468 15.587 1.0719 -0.0350 2.3637 + 408PII H952 8015 14.221 6.337 15.475 1.1566 -1.8430 1.1477 + 408PII N1 8016 14.425 5.521 13.199 -0.0687 0.7905 -0.1146 + 408PII HN1 8017 14.467 5.435 13.172 0.3419 0.8839 0.2184 + 408PII CA1 8018 14.348 5.561 13.085 -0.2616 -0.1031 -0.2941 + 408PII HA1 8019 14.249 5.600 13.099 -0.0226 1.7251 -3.6793 + 408PII CB1 8020 14.426 5.667 13.006 0.6140 -0.1308 0.5383 + 408PII HB1 8021 14.374 5.675 12.908 2.4732 3.3372 -0.2114 + 408PII HB2 8022 14.418 5.762 13.064 -1.1414 1.9622 -3.1097 + 408PII HB3 8023 14.529 5.629 12.988 -1.0919 -4.9561 0.8395 + 408PII C1 8024 14.328 5.428 13.021 0.0022 -0.4208 0.2907 + 408PII O1 8025 14.264 5.336 13.072 -0.5111 -0.2512 -0.0663 + 408PII CD1 8026 14.300 5.285 12.714 -0.1122 0.5516 -0.0379 + 408PII OE1 8027 14.211 5.372 12.699 -0.2146 0.3566 -0.5793 + 408PII OE2 8028 14.294 5.185 12.637 -1.0073 0.5748 -0.0031 + 408PII N2 8029 14.379 5.419 12.896 -0.0795 0.3914 0.2031 + 408PII HN2 8030 14.390 5.510 12.856 -0.5490 -0.0938 -1.0000 + 408PII CA2 8031 14.409 5.303 12.819 -0.2974 0.3374 0.1932 + 408PII HA2 8032 14.402 5.209 12.877 -0.8099 0.2289 -0.0514 + 408PII CB2 8033 14.550 5.317 12.758 -0.4669 -0.0034 -0.2791 + 408PII HB11 8034 14.612 5.353 12.842 -0.4906 -2.4523 0.7957 + 408PII HB21 8035 14.557 5.417 12.710 0.3900 1.5655 3.1077 + 408PII CG1 8036 14.611 5.195 12.688 -0.3690 -0.5929 0.8197 + 408PII HG11 8037 14.708 5.187 12.741 -0.0134 3.9426 0.8334 + 408PII HG21 8038 14.557 5.101 12.713 -0.2436 -1.3984 -1.9234 + 408PII C2 8039 14.636 5.217 12.543 0.1678 -0.2902 0.9447 + 408PII O2 8040 14.751 5.229 12.501 -0.2600 -0.1206 -0.1742 + 408PII N3 8041 14.532 5.234 12.459 1.0487 -0.2622 -0.1301 + 408PII HN3 8042 14.437 5.222 12.488 1.3769 -0.9059 0.7166 + 408PII CA3 8043 14.545 5.268 12.321 0.0010 0.4876 -0.0471 + 408PII HA3 8044 14.584 5.368 12.333 0.2723 0.4444 -0.6349 + 408PII CB3 8045 14.406 5.277 12.257 -0.0489 -0.1689 -0.0307 + 408PII HB13 8046 14.404 5.296 12.147 -5.3955 -1.0215 -0.1129 + 408PII HB23 8047 14.363 5.369 12.303 0.7436 1.6296 -2.8398 + 408PII CG2 8048 14.307 5.162 12.273 0.3672 -0.4988 0.2358 + 408PII HG12 8049 14.339 5.093 12.354 1.7621 0.2163 0.2911 + 408PII HG22 8050 14.291 5.111 12.176 1.1513 -1.7720 0.7617 + 408PII CD2 8051 14.167 5.218 12.303 0.3085 -0.3865 -0.2969 + 408PII HD12 8052 14.136 5.302 12.237 -0.7945 0.9557 1.9306 + 408PII HD22 8053 14.173 5.267 12.403 -1.0468 -2.4638 0.7872 + 408PII CE 8054 14.065 5.105 12.311 0.0496 -0.1072 0.4776 + 408PII HE1 8055 14.040 5.057 12.213 0.7224 -3.4804 1.9466 + 408PII HE2 8056 14.115 5.029 12.375 -0.5078 -0.7955 0.1036 + 408PII NZ 8057 13.944 5.149 12.383 0.0807 0.1736 0.3435 + 408PII HZ1 8058 13.898 5.061 12.413 -1.4691 1.0319 0.5001 + 408PII HZ2 8059 13.878 5.202 12.323 -0.6662 -2.0576 -0.8027 + 408PII HZ3 8060 13.972 5.213 12.461 2.2087 0.5150 -0.6946 + 408PII C4 8061 14.640 5.214 12.219 -0.3791 0.0789 -0.1863 + 408PII O4 8062 14.709 5.298 12.163 -0.0928 0.3536 0.5754 + 408PII N4 8063 14.663 5.083 12.203 -0.5955 0.1774 -1.2465 + 408PII HN4 8064 14.741 5.054 12.147 0.9939 0.5792 0.7185 + 408PII CA4 8065 14.581 4.976 12.249 0.0783 0.1438 -0.1396 + 408PII HA4 8066 14.502 5.014 12.313 0.0500 0.6817 -0.4928 + 408PII CB4 8067 14.679 4.882 12.321 -0.0369 0.5382 0.5437 + 408PII HB14 8068 14.774 4.876 12.263 1.5472 2.4048 2.9267 + 408PII HB24 8069 14.635 4.787 12.358 -1.0813 0.5583 -0.6308 + 408PII HB34 8070 14.719 4.940 12.407 -0.8936 3.4315 -1.0021 + 408PII C5 8071 14.510 4.901 12.142 -0.2626 0.0133 0.1771 + 408PII O5 8072 14.394 4.864 12.155 -0.0573 -0.5673 0.4014 + 408PII N5 8073 14.578 4.890 12.026 -0.1778 0.2760 0.1959 + 408PII HN5 8074 14.665 4.939 12.018 0.9800 -1.5178 1.6340 + 408PII CA5 8075 14.527 4.820 11.912 0.3427 0.4889 -0.1597 + 408PII HA5 8076 14.463 4.736 11.935 -0.9079 0.8535 -2.2817 + 408PII CB5 8077 14.650 4.755 11.846 0.0747 -0.0484 -0.1208 + 408PII HB15 8078 14.716 4.840 11.821 0.3094 -0.1916 0.0112 + 408PII HB25 8079 14.697 4.673 11.905 2.4228 0.5798 -1.1045 + 408PII HB35 8080 14.618 4.710 11.750 -0.5603 -2.8743 1.3927 + 408PII C6 8081 14.441 4.904 11.819 0.3881 0.1483 -0.5171 + 408PII OT1 8082 14.350 4.856 11.746 -0.0060 -0.2923 0.2729 + 408PII OT2 8083 14.457 5.029 11.823 -0.9414 0.3142 -0.2704 + 409PII C13 8084 0.914 12.202 18.683 -0.6503 0.8389 -2.0275 + 409PII H13 8085 0.814 12.157 18.667 -1.2524 1.7819 -0.9305 + 409PII O13 8086 1.003 12.098 18.649 -0.4670 0.1247 0.5907 + 409PII HO13 8087 0.966 12.045 18.577 -0.9331 -0.1697 1.0439 + 409PII C14 8088 0.938 12.246 18.823 -0.0758 -2.1076 -1.1766 + 409PII H14 8089 1.039 12.283 18.850 -0.9372 0.2308 -1.0839 + 409PII O14 8090 0.916 12.139 18.912 -0.8131 -0.7591 0.2771 + 409PII HO14 8091 0.984 12.072 18.905 -0.3212 -0.5008 2.7875 + 409PII C16 8092 0.869 12.402 19.007 0.1472 -0.4113 0.4553 + 409PII H161 8093 0.956 12.471 19.005 -2.7676 3.2881 0.9858 + 409PII H162 8094 0.893 12.314 19.070 1.5832 0.2900 0.8691 + 409PII O16 8095 0.762 12.479 19.059 0.2904 0.1432 -0.0878 + 409PII HO16 8096 0.735 12.558 19.011 0.1950 -0.8167 -1.6318 + 409PII C12 8097 0.938 12.324 18.602 2.7387 1.7463 0.3255 + 409PII H12 8098 1.041 12.362 18.620 2.8134 0.8078 1.9745 + 409PII N17 8099 0.927 12.293 18.463 0.8971 0.4152 0.7625 + 409PII H17 8100 0.834 12.293 18.427 0.5993 -2.0122 1.5350 + 409PII C18 8101 1.021 12.284 18.367 -0.5711 0.2162 -0.6647 + 409PII O18 8102 1.142 12.307 18.375 -0.4641 -0.4747 -0.3156 + 409PII C19 8103 0.974 12.216 18.240 -0.2404 -0.7104 -0.3020 + 409PII H191 8104 0.984 12.292 18.159 -0.4168 2.0929 2.2861 + 409PII H192 8105 0.871 12.174 18.241 -1.1511 1.4869 -0.7079 + 409PII H193 8106 1.040 12.128 18.228 2.2624 1.2036 -0.5332 + 409PII C11 8107 0.840 12.427 18.641 -0.9964 -1.1296 -1.3952 + 409PII H11 8108 0.737 12.386 18.631 -1.7209 0.5332 -0.8032 + 409PII O15 8109 0.868 12.462 18.776 -1.2707 0.2331 -1.6864 + 409PII C15 8110 0.845 12.355 18.867 3.2460 0.3864 -0.3649 + 409PII H15 8111 0.741 12.316 18.862 1.7873 3.9592 1.4049 + 409PII O24 8112 0.859 12.536 18.556 -0.2893 0.3596 0.6771 + 409PII C24 8113 0.761 12.634 18.587 -0.6354 0.0587 0.5701 + 409PII H24 8114 0.683 12.592 18.653 1.3473 -1.0616 2.2185 + 409PII C26 8115 0.560 12.732 18.445 0.5471 -0.2037 0.5671 + 409PII H261 8116 0.557 12.831 18.494 2.5540 0.8441 -1.3881 + 409PII H262 8117 0.530 12.764 18.343 -0.2006 0.1778 0.9242 + 409PII O26 8118 0.449 12.651 18.480 0.0511 0.1830 -0.1199 + 409PII HO26 8119 0.469 12.569 18.435 -1.3236 -0.8013 1.0564 + 409PII C22 8120 0.909 12.804 18.551 -0.2988 0.7881 1.0310 + 409PII H22 8121 0.930 12.909 18.581 0.5872 1.0784 -0.5921 + 409PII N27 8122 1.043 12.755 18.553 -0.5105 0.1806 0.1855 + 409PII H27 8123 1.071 12.770 18.647 -2.7416 -3.0650 1.3957 + 409PII C28 8124 1.112 12.675 18.470 -0.2625 0.6029 -0.0119 + 409PII O28 8125 1.214 12.626 18.519 -0.2185 0.5343 -0.1809 + 409PII C29 8126 1.069 12.639 18.328 -0.4388 0.4724 0.0798 + 409PII H291 8127 1.073 12.729 18.264 -1.5534 1.2895 1.1453 + 409PII H292 8128 0.966 12.598 18.333 -0.2822 0.1702 0.9885 + 409PII H293 8129 1.141 12.563 18.291 0.9494 1.2265 1.2261 + 409PII C23 8130 0.816 12.754 18.654 0.7456 -0.8977 1.1479 + 409PII H23 8131 0.868 12.727 18.748 -2.4517 -0.1073 3.1616 + 409PII O23 8132 0.707 12.842 18.673 0.5310 -0.8491 -0.3338 + 409PII C31 8133 0.677 12.883 18.806 0.3708 -0.3662 -0.5159 + 409PII H31 8134 0.605 12.965 18.788 0.7375 0.0964 0.1296 + 409PII C32 8135 0.800 12.952 18.869 0.1713 -0.2929 -0.1949 + 409PII H321 8136 0.835 13.015 18.784 -1.1074 -0.9860 -1.2491 + 409PII H322 8137 0.871 12.875 18.904 -1.7636 -2.8731 -1.9033 + 409PII H323 8138 0.747 13.002 18.953 -1.7841 1.6377 -2.5400 + 409PII C 8139 0.612 12.777 18.888 -0.2800 0.1833 -0.3416 + 409PII O33 8140 0.641 12.659 18.868 0.0472 0.1602 0.2588 + 409PII C25 8141 0.692 12.663 18.457 0.5824 -0.2628 -0.1645 + 409PII H25 8142 0.666 12.573 18.397 -0.9847 -0.5830 0.9976 + 409PII O25 8143 0.785 12.722 18.367 -0.1451 0.0366 -0.7120 + 409PII C21 8144 0.834 12.841 18.428 0.9513 -0.6981 -0.1897 + 409PII H21 8145 0.750 12.904 18.463 1.4543 -0.1746 0.0792 + 409PII O41 8146 0.918 12.913 18.338 0.2851 0.5291 0.1872 + 409PII O42 8147 0.729 13.049 18.219 0.6024 0.1286 0.0961 + 409PII O43 8148 0.841 12.842 18.102 0.2163 0.0060 -0.1536 + 409PII P44 8149 0.850 12.962 18.193 0.4223 -0.0590 -0.0825 + 409PII O45 8150 0.974 13.057 18.131 0.3109 0.2159 0.1369 + 409PII O46 8151 0.813 13.193 17.969 -0.4795 0.6747 0.9203 + 409PII O47 8152 0.960 13.319 18.141 0.1876 0.5679 -0.5098 + 409PII P48 8153 0.940 13.200 18.051 0.0837 0.1327 0.0921 + 409PII O49 8154 1.071 13.195 17.950 0.1979 -0.0276 0.2393 + 409PII C51 8155 1.085 13.287 17.841 -0.7987 0.1730 0.2771 + 409PII H511 8156 1.040 13.387 17.861 -1.7906 -0.1680 -0.2839 + 409PII H512 8157 1.193 13.308 17.825 -0.3970 -2.4393 -0.5142 + 409PII C52 8158 1.015 13.226 17.723 -0.2210 0.3495 -0.1753 + 409PII H521 8159 0.932 13.159 17.749 -0.2892 -0.3111 -2.1189 + 409PII C53 8160 1.025 13.254 17.593 -0.0748 0.0787 -0.2093 + 409PII C530 8161 0.946 13.191 17.481 0.1983 0.2622 -0.4981 + 409PII H530 8162 1.017 13.155 17.403 1.3359 -0.2917 0.7520 + 409PII H531 8163 0.880 13.258 17.424 -0.4685 -0.9613 -1.1734 + 409PII H532 8164 0.886 13.103 17.513 -0.7903 1.0898 -0.0910 + 409PII C54 8165 1.113 13.370 17.558 0.1056 0.1326 0.4159 + 409PII H541 8166 1.060 13.412 17.470 0.6669 -2.2309 -1.0597 + 409PII H542 8167 1.117 13.438 17.645 -0.0304 0.8690 -0.1487 + 409PII C55 8168 1.255 13.342 17.506 -0.2726 0.3989 -0.7762 + 409PII H551 8169 1.245 13.277 17.417 -1.3127 -2.7818 1.6448 + 409PII H552 8170 1.312 13.287 17.585 -0.9425 -1.1554 -1.3817 + 409PII C56 8171 1.340 13.461 17.470 0.7653 0.0785 0.6246 + 409PII H561 8172 1.303 13.558 17.506 0.4876 -0.6959 2.4718 + 409PII C57 8173 1.443 13.459 17.385 0.0223 -0.1079 -0.2714 + 409PII C570 8174 1.527 13.581 17.364 0.2503 -0.1086 0.5889 + 409PII H570 8175 1.538 13.602 17.255 -0.3064 -4.2274 -0.2754 + 409PII H571 8176 1.499 13.666 17.429 -0.4801 1.1826 -1.3837 + 409PII H572 8177 1.630 13.552 17.396 0.6067 1.7655 1.1734 + 409PII C58 8178 1.500 13.335 17.321 0.9351 0.2196 -0.0879 + 409PII H581 8179 1.610 13.346 17.329 1.0415 -0.0310 -1.2653 + 409PII H582 8180 1.451 13.247 17.368 -0.4255 1.8154 1.5016 + 409PII C59 8181 1.478 13.322 17.170 -0.0247 -0.5510 0.1087 + 409PII H591 8182 1.495 13.421 17.124 -1.1210 -1.0283 -1.2997 + 409PII H592 8183 1.372 13.301 17.148 0.1427 -2.6572 1.3057 + 409PII C60 8184 1.570 13.222 17.105 0.4319 -0.0287 -0.0285 + 409PII H601 8185 1.552 13.123 17.148 1.0032 -0.4433 -0.7601 + 409PII C61 8186 1.665 13.233 17.011 0.4693 0.2221 0.0463 + 409PII C610 8187 1.744 13.108 16.985 -0.1003 -0.0333 -0.4738 + 409PII H610 8188 1.740 13.075 16.878 1.7585 -2.3128 0.1460 + 409PII H611 8189 1.852 13.127 17.001 -0.4611 1.4456 0.2158 + 409PII H612 8190 1.717 13.022 17.049 -0.5760 -0.0042 -0.6321 + 409PII C62 8191 1.708 13.354 16.933 0.2604 0.3917 0.1783 + 409PII H621 8192 1.694 13.440 17.003 -0.6298 0.6138 -0.2629 + 409PII H622 8193 1.815 13.351 16.906 0.0798 2.9994 -0.8817 + 409PII C63 8194 1.629 13.390 16.807 0.6372 0.4391 -0.0376 + 409PII H631 8195 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0.953 14.827 16.230 -0.4375 0.3396 -0.0406 + 409PII H942 8294 0.895 14.702 16.110 0.6196 -0.4646 -0.6018 + 409PII C95 8295 1.225 14.785 16.149 -0.2820 0.3170 -0.1399 + 409PII H950 8296 1.238 14.856 16.064 -0.2455 3.2364 2.2838 + 409PII H951 8297 1.320 14.738 16.181 0.4541 2.7882 1.3899 + 409PII H952 8298 1.210 14.845 16.242 -2.0222 0.2209 -0.3529 + 409PII N1 8299 0.516 12.813 18.976 -0.5127 0.2928 -0.6348 + 409PII HN1 8300 0.500 12.910 18.988 -0.6208 -0.1206 2.4962 + 409PII CA1 8301 0.443 12.723 19.060 0.5212 -0.1503 -0.2142 + 409PII HA1 8302 0.445 12.625 19.014 -0.9517 -0.0646 -0.4225 + 409PII CB1 8303 0.520 12.723 19.193 -0.1725 -0.3701 0.1916 + 409PII HB1 8304 0.486 12.639 19.257 -1.3912 1.1327 1.5325 + 409PII HB2 8305 0.625 12.694 19.171 -0.5463 0.1847 -2.3861 + 409PII HB3 8306 0.513 12.816 19.253 -2.5408 -0.8585 0.6793 + 409PII C1 8307 0.299 12.753 19.080 0.5169 -0.0968 -0.3149 + 409PII O1 8308 0.255 12.748 19.195 -0.4513 -0.1345 -0.6768 + 409PII CD1 8309 0.137 12.756 18.746 0.5180 0.4226 -0.5836 + 409PII OE1 8310 0.015 12.785 18.757 0.4563 0.2530 -0.8467 + 409PII OE2 8311 0.181 12.663 18.674 -0.7501 -0.1181 -0.6533 + 409PII N2 8312 0.223 12.795 18.977 -0.0504 0.0503 0.1706 + 409PII HN2 8313 0.129 12.819 19.002 0.7333 3.4264 -0.1524 + 409PII CA2 8314 0.242 12.817 18.838 0.4157 -0.4980 0.1437 + 409PII HA2 8315 0.341 12.773 18.812 -0.0722 -0.8744 -1.1026 + 409PII CB2 8316 0.243 12.969 18.814 0.4600 -0.4937 0.2101 + 409PII HB11 8317 0.309 13.016 18.890 0.1689 -1.8204 1.2687 + 409PII HB21 8318 0.141 13.013 18.818 0.2084 -0.5735 -4.2107 + 409PII CG1 8319 0.295 13.004 18.675 -0.2138 -0.1549 0.0284 + 409PII HG11 8320 0.212 12.988 18.603 -1.4465 2.8064 0.7623 + 409PII HG21 8321 0.386 12.947 18.645 0.4518 1.8372 -1.8249 + 409PII C2 8322 0.319 13.151 18.664 -0.3315 -0.1092 0.4326 + 409PII O2 8323 0.230 13.233 18.639 0.0621 0.1895 -0.0103 + 409PII N3 8324 0.447 13.180 18.693 -0.1420 0.3679 -0.8190 + 409PII HN3 8325 0.510 13.102 18.693 -1.2580 -0.5403 -2.0739 + 409PII 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18.394 1.2893 2.5900 1.7218 + 409PII HZ3 8343 1.014 13.340 18.290 -0.5478 1.2721 0.3544 + 409PII C4 8344 0.440 13.393 18.834 0.2015 0.4619 0.0113 + 409PII O4 8345 0.367 13.345 18.920 -0.2314 -0.0779 -0.6699 + 409PII N4 8346 0.461 13.526 18.829 -0.5625 0.5679 -0.7067 + 409PII HN4 8347 0.520 13.562 18.757 -1.4317 1.2368 -1.0866 + 409PII CA4 8348 0.379 13.618 18.901 -0.3237 -0.1739 0.5394 + 409PII HA4 8349 0.286 13.566 18.919 0.7329 -2.2585 -0.0232 + 409PII CB4 8350 0.364 13.749 18.821 -0.3889 -0.2191 0.4627 + 409PII HB14 8351 0.312 13.829 18.879 -0.3920 -0.4050 0.7262 + 409PII HB24 8352 0.465 13.790 18.799 -0.4452 -0.8780 -0.9716 + 409PII HB34 8353 0.306 13.725 18.730 0.2863 -1.9583 0.4875 + 409PII C5 8354 0.433 13.660 19.033 0.0237 -0.1216 0.3583 + 409PII O5 8355 0.367 13.708 19.125 0.0391 0.4232 0.0915 + 409PII N5 8356 0.564 13.639 19.057 -0.0257 -0.6464 0.1703 + 409PII HN5 8357 0.614 13.584 18.990 -1.4622 -1.0638 -0.5651 + 409PII CA5 8358 0.632 13.674 19.178 0.0458 0.0505 -0.0737 + 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12.240 -1.4374 0.0313 1.4980 + 410PII H161 8376 1.139 3.509 12.306 -2.6361 0.4206 2.8448 + 410PII H162 8377 1.179 3.633 12.196 -1.6190 -4.0974 -3.6648 + 410PII O16 8378 1.018 3.502 12.148 0.7484 -0.2653 0.0628 + 410PII HO16 8379 0.958 3.453 12.205 0.8292 -0.2759 0.1290 + 410PII C12 8380 1.035 3.895 12.498 -2.6861 0.2540 1.5987 + 410PII H12 8381 1.141 3.897 12.466 -2.7093 4.0247 1.7898 + 410PII N17 8382 1.028 4.001 12.594 -0.9539 1.1738 0.7121 + 410PII H17 8383 0.952 3.970 12.651 -1.7360 1.2079 -0.3117 + 410PII C18 8384 1.103 4.112 12.599 0.3167 0.3682 -0.4952 + 410PII O18 8385 1.201 4.118 12.524 0.7974 -0.1984 0.0834 + 410PII C19 8386 1.079 4.232 12.689 0.5301 0.6783 -0.8491 + 410PII H191 8387 1.045 4.192 12.787 0.6589 -4.1139 -2.7108 + 410PII H192 8388 1.170 4.286 12.722 -1.7637 2.4438 2.6978 + 410PII H193 8389 1.009 4.304 12.641 1.6428 1.4229 -1.3583 + 410PII C11 8390 1.038 3.760 12.559 0.1582 -1.3715 -2.1035 + 410PII H11 8391 1.099 3.737 12.649 1.4139 -2.0298 -3.1164 + 410PII O15 8392 1.077 3.674 12.452 2.8533 0.1456 -2.3657 + 410PII C15 8393 1.006 3.668 12.329 -2.7245 -0.5166 0.8141 + 410PII H15 8394 0.899 3.647 12.349 -3.7029 2.8148 -0.7655 + 410PII O24 8395 0.908 3.716 12.581 0.4203 -1.0396 0.1223 + 410PII C24 8396 0.814 3.775 12.669 0.4414 -1.4806 0.4467 + 410PII H24 8397 0.797 3.879 12.634 -0.1704 -2.0574 -0.9973 + 410PII C26 8398 0.779 3.892 12.890 -1.1451 0.4830 -0.2013 + 410PII H261 8399 0.847 3.879 12.976 1.2066 2.4953 -1.7672 + 410PII H262 8400 0.672 3.882 12.920 0.3193 -3.6104 3.8279 + 410PII O26 8401 0.824 4.016 12.839 -0.1830 0.2330 0.0511 + 410PII HO26 8402 0.765 4.043 12.768 -0.5936 0.9912 0.6774 + 410PII C22 8403 0.663 3.599 12.708 -0.1320 0.2876 -0.3206 + 410PII H22 8404 0.558 3.576 12.680 -0.0038 -2.2631 1.1621 + 410PII N27 8405 0.744 3.496 12.651 0.2896 0.5556 -0.2027 + 410PII H27 8406 0.828 3.473 12.699 -2.6725 -0.1022 4.7085 + 410PII C28 8407 0.714 3.404 12.558 0.1098 -0.2496 0.6497 + 410PII O28 8408 0.803 3.328 12.520 0.2046 0.1152 0.1403 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-0.6831 2.7828 -2.3741 + 410PII O25 8426 0.834 3.653 12.869 0.1148 -0.1120 -0.4727 + 410PII C21 8427 0.699 3.613 12.851 0.1515 -0.2921 -0.3436 + 410PII H21 8428 0.645 3.693 12.907 1.0068 -0.5058 0.7954 + 410PII O41 8429 0.678 3.488 12.915 -0.0822 0.0854 0.3197 + 410PII O42 8430 0.422 3.558 12.947 0.3473 0.2124 -0.2902 + 410PII O43 8431 0.485 3.312 12.934 0.1345 -0.0877 -0.3060 + 410PII P44 8432 0.525 3.451 12.974 -0.1142 -0.1340 0.1018 + 410PII O45 8433 0.562 3.464 13.137 0.2299 0.0484 0.0091 + 410PII O46 8434 0.690 3.238 13.148 -0.0541 0.2010 0.0550 + 410PII O47 8435 0.582 3.337 13.363 -0.3474 0.5766 0.0566 + 410PII P48 8436 0.651 3.358 13.231 0.1134 0.1401 0.2180 + 410PII O49 8437 0.799 3.430 13.248 0.1047 0.1730 0.1516 + 410PII C51 8438 0.857 3.486 13.366 0.2836 -0.1636 0.2250 + 410PII H511 8439 0.964 3.512 13.352 0.5983 -1.2391 0.6846 + 410PII H512 8440 0.859 3.410 13.446 -0.9842 0.1670 0.5796 + 410PII C52 8441 0.775 3.605 13.407 0.1311 -0.1746 -0.0431 + 410PII H521 8442 0.693 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8525 1.662 3.205 15.385 1.0709 -1.0748 0.7152 + 410PII C78 8526 1.787 3.138 15.127 0.0015 0.4720 0.1460 + 410PII H781 8527 1.782 3.135 15.016 -0.2720 0.6991 0.1526 + 410PII H782 8528 1.894 3.129 15.156 0.0709 2.6047 0.6191 + 410PII C79 8529 1.716 3.017 15.187 -0.1716 0.5687 0.1454 + 410PII H791 8530 1.605 3.028 15.181 -0.2681 -0.6406 -0.3471 + 410PII H792 8531 1.729 3.011 15.297 0.9111 -2.0425 -0.1319 + 410PII C80 8532 1.749 2.885 15.122 0.1957 0.4375 0.6013 + 410PII H801 8533 1.721 2.873 15.017 -0.6480 1.1150 0.7420 + 410PII C81 8534 1.816 2.784 15.178 0.1829 -0.0189 -0.2134 + 410PII C810 8535 1.848 2.656 15.106 0.1018 -0.1450 -0.0260 + 410PII H810 8536 1.956 2.636 15.122 0.1839 1.8340 2.0825 + 410PII H811 8537 1.787 2.578 15.156 -1.9095 2.0629 0.9648 + 410PII H812 8538 1.835 2.654 14.996 1.7057 -0.8002 -0.2064 + 410PII C82 8539 1.883 2.794 15.312 0.1012 0.8871 -0.2346 + 410PII H821 8540 1.818 2.849 15.384 0.4399 -1.6149 2.0231 + 410PII H822 8541 1.894 2.697 15.366 0.9572 1.4056 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H940 8575 2.725 2.165 14.921 -2.1671 0.5999 0.3517 + 410PII H941 8576 2.665 2.013 14.991 0.8989 -0.7522 1.3532 + 410PII H942 8577 2.611 2.169 15.060 -1.0536 -1.3084 0.0114 + 410PII C95 8578 2.935 2.022 15.087 0.2292 -0.1785 0.5485 + 410PII H950 8579 2.901 1.917 15.077 -1.6434 0.3474 1.2662 + 410PII H951 8580 3.016 2.026 15.164 1.4653 -0.4577 -0.7386 + 410PII H952 8581 2.975 2.045 14.986 -0.0858 0.3190 0.5384 + 410PII N1 8582 0.318 3.846 12.467 -0.1134 -0.2949 -0.1987 + 410PII HN1 8583 0.310 3.943 12.487 -0.0437 0.1650 -2.4190 + 410PII CA1 8584 0.263 3.795 12.345 0.1970 -0.2585 -0.3581 + 410PII HA1 8585 0.318 3.714 12.299 2.3172 1.3537 -0.6586 + 410PII CB1 8586 0.121 3.749 12.383 -0.0090 0.9068 0.2923 + 410PII HB1 8587 0.072 3.730 12.285 -0.3869 -1.1122 0.8527 + 410PII HB2 8588 0.061 3.822 12.441 0.6335 -0.1325 2.2881 + 410PII HB3 8589 0.120 3.657 12.445 -2.3678 2.1650 2.1142 + 410PII C1 8590 0.249 3.904 12.245 0.4461 -0.0769 -0.1949 + 410PII O1 8591 0.236 4.016 12.294 -0.3589 -0.1862 -0.1629 + 410PII CD1 8592 0.122 3.754 11.933 -0.3796 -0.1343 -0.3785 + 410PII OE1 8593 0.117 3.654 11.857 0.0238 -0.1304 -0.4084 + 410PII OE2 8594 0.040 3.848 11.919 0.0273 0.2250 -0.3757 + 410PII N2 8595 0.245 3.893 12.111 0.2676 0.0905 -0.2040 + 410PII HN2 8596 0.245 3.979 12.061 -1.9841 -1.4386 -2.8262 + 410PII CA2 8597 0.235 3.773 12.034 -0.2084 0.4331 -0.6672 + 410PII HA2 8598 0.215 3.686 12.100 -2.0738 1.8203 0.5815 + 410PII CB2 8599 0.372 3.767 11.963 0.1498 0.0763 0.0463 + 410PII HB11 8600 0.449 3.779 12.042 -0.4681 -0.2407 0.6947 + 410PII HB21 8601 0.378 3.668 11.912 -0.4476 0.7722 -1.4027 + 410PII CG1 8602 0.410 3.859 11.847 0.2521 -0.3543 -0.2685 + 410PII HG11 8603 0.510 3.822 11.815 0.7883 1.4755 -0.7459 + 410PII HG21 8604 0.332 3.852 11.769 0.2032 0.3293 -0.2819 + 410PII C2 8605 0.428 4.001 11.890 -0.3831 -0.4780 0.4193 + 410PII O2 8606 0.523 4.035 11.961 -0.2875 0.4036 -0.1339 + 410PII N3 8607 0.325 4.084 11.866 0.4369 0.2752 -0.5526 + 410PII HN3 8608 0.242 4.052 11.821 0.2113 0.8596 -0.5491 + 410PII CA3 8609 0.326 4.225 11.890 0.3587 0.1476 0.1863 + 410PII HA3 8610 0.230 4.263 11.858 -0.0121 1.3969 2.7165 + 410PII CB3 8611 0.317 4.274 12.035 0.0971 0.3249 0.1187 + 410PII HB13 8612 0.392 4.224 12.100 -0.2508 -0.1272 0.1722 + 410PII HB23 8613 0.216 4.239 12.066 -0.5765 0.5309 -1.8510 + 410PII CG2 8614 0.318 4.427 12.048 1.0179 0.2941 0.3505 + 410PII HG12 8615 0.419 4.468 12.024 1.3055 1.8279 4.1636 + 410PII HG22 8616 0.245 4.467 11.975 0.5691 0.0164 0.6599 + 410PII CD2 8617 0.272 4.475 12.185 -0.5406 -0.7251 0.1779 + 410PII HD12 8618 0.265 4.585 12.173 0.4717 -0.5122 1.4557 + 410PII HD22 8619 0.347 4.443 12.261 0.2126 1.7475 0.4593 + 410PII CE 8620 0.131 4.425 12.220 -0.6855 -0.4331 0.0022 + 410PII HE1 8621 0.054 4.437 12.140 -0.7907 -1.5821 -0.0710 + 410PII HE2 8622 0.133 4.315 12.234 -0.1183 -0.1761 2.0178 + 410PII NZ 8623 0.078 4.489 12.343 0.0710 -0.0023 0.0995 + 410PII HZ1 8624 -0.022 4.460 12.348 0.1905 -0.3063 0.7802 + 410PII HZ2 8625 0.137 4.448 12.418 2.2642 -0.2798 -1.7823 + 410PII HZ3 8626 0.084 4.592 12.339 -0.7285 0.0844 1.1065 + 410PII C4 8627 0.423 4.297 11.804 0.1499 -0.6743 -0.7431 + 410PII O4 8628 0.384 4.349 11.699 -0.3747 0.2306 -0.1015 + 410PII N4 8629 0.550 4.317 11.846 0.0933 -0.1609 -0.8172 + 410PII HN4 8630 0.564 4.282 11.938 -0.5247 -2.2785 -1.5090 + 410PII CA4 8631 0.662 4.370 11.776 0.3052 0.0416 -0.3153 + 410PII HA4 8632 0.740 4.317 11.829 0.2413 0.8868 0.6141 + 410PII CB4 8633 0.670 4.519 11.813 0.5907 -0.0327 -0.0794 + 410PII HB14 8634 0.607 4.582 11.747 -1.9759 -0.8546 1.5924 + 410PII HB24 8635 0.772 4.560 11.796 1.2839 -1.5386 0.3938 + 410PII HB34 8636 0.631 4.530 11.916 -0.7216 2.2840 -0.8054 + 410PII C5 8637 0.687 4.347 11.630 -1.3352 0.5095 -0.6716 + 410PII O5 8638 0.702 4.444 11.555 0.4171 0.6759 -0.1002 + 410PII N5 8639 0.706 4.224 11.581 -0.0062 0.4163 0.0986 + 410PII HN5 8640 0.726 4.203 11.485 -0.1074 1.6642 -0.2056 + 410PII CA5 8641 0.688 4.101 11.651 -0.3123 0.2141 -0.3225 + 410PII HA5 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0.1516 0.0957 0.2222 + 411PII HN3 8891 3.729 1.136 18.300 -2.0034 -0.7711 -1.2488 + 411PII CA3 8892 3.745 1.332 18.240 -0.6234 0.6636 0.4153 + 411PII HA3 8893 3.835 1.282 18.209 -1.4707 -1.1415 0.8597 + 411PII CB3 8894 3.663 1.364 18.113 -0.2845 -0.4266 -0.0571 + 411PII HB13 8895 3.577 1.422 18.150 -0.1270 -1.2440 1.6185 + 411PII HB23 8896 3.727 1.420 18.041 0.3238 0.4717 1.1708 + 411PII CG2 8897 3.613 1.241 18.037 0.3999 -0.5014 -0.3914 + 411PII HG12 8898 3.518 1.214 18.088 0.8140 -1.4194 -0.1159 + 411PII HG22 8899 3.675 1.150 18.049 1.9337 0.4785 -0.8491 + 411PII CD2 8900 3.578 1.267 17.890 -0.3314 -0.1353 -0.1749 + 411PII HD12 8901 3.504 1.349 17.876 -0.6578 -0.5760 -0.9972 + 411PII HD22 8902 3.679 1.297 17.854 -0.1935 0.0105 0.3437 + 411PII CE 8903 3.537 1.146 17.807 -0.4840 -0.3244 0.1883 + 411PII HE1 8904 3.624 1.077 17.814 -0.5854 -0.3700 0.9771 + 411PII HE2 8905 3.442 1.113 17.855 -0.4876 -3.1209 -1.6784 + 411PII NZ 8906 3.505 1.182 17.667 -0.4854 -0.6870 0.1003 + 411PII HZ1 8907 3.567 1.263 17.649 -2.5584 0.6696 -0.9129 + 411PII HZ2 8908 3.409 1.205 17.635 -0.2951 1.0727 0.8014 + 411PII HZ3 8909 3.537 1.109 17.600 0.5058 -0.6965 0.5814 + 411PII C4 8910 3.805 1.443 18.319 0.2640 0.2737 0.3081 + 411PII O4 8911 3.806 1.452 18.442 -0.4838 -0.0973 0.3377 + 411PII N4 8912 3.862 1.537 18.243 0.1519 0.0581 -0.0438 + 411PII HN4 8913 3.853 1.540 18.143 3.6007 -0.8544 -0.3802 + 411PII CA4 8914 3.907 1.663 18.293 0.0065 -0.0728 0.4188 + 411PII HA4 8915 3.838 1.687 18.373 -1.6560 -2.1639 -0.3922 + 411PII CB4 8916 3.914 1.746 18.164 0.8925 0.4528 0.7905 + 411PII HB14 8917 3.991 1.695 18.102 0.2186 0.4509 -0.0461 + 411PII HB24 8918 3.819 1.730 18.109 1.9029 0.1287 -0.8707 + 411PII HB34 8919 3.939 1.853 18.177 -1.4859 0.8840 1.8842 + 411PII C5 8920 4.036 1.660 18.367 0.1395 -0.3388 0.1756 + 411PII O5 8921 4.113 1.566 18.348 -0.2263 -0.4169 -0.9333 + 411PII N5 8922 4.063 1.751 18.463 -0.0768 -0.0083 -0.0890 + 411PII HN5 8923 4.148 1.739 18.513 0.8585 -1.4299 -2.0150 + 411PII CA5 8924 3.975 1.847 18.523 -0.1243 0.0107 -0.1851 + 411PII HA5 8925 3.887 1.864 18.462 -1.8804 -2.2352 1.7161 + 411PII CB5 8926 4.055 1.977 18.540 -0.1079 0.0445 -0.5415 + 411PII HB15 8927 4.135 1.970 18.616 -0.0048 -0.8457 -0.7309 + 411PII HB25 8928 3.982 2.058 18.562 0.1209 0.2046 -0.3811 + 411PII HB35 8929 4.112 2.000 18.447 -0.7019 0.5563 -0.7889 + 411PII C6 8930 3.920 1.803 18.658 0.1474 -0.0116 -0.0768 + 411PII OT1 8931 3.992 1.799 18.761 0.2472 -0.4783 -0.1727 + 411PII OT2 8932 3.796 1.782 18.667 0.1367 -0.0160 -0.2510 + 412PII C13 8933 7.814 3.555 13.073 0.8287 -0.5274 1.1988 + 412PII H13 8934 7.788 3.536 12.967 -1.8484 -0.7519 1.9036 + 412PII O13 8935 7.954 3.540 13.084 0.8404 -0.8749 0.5942 + 412PII HO13 8936 7.973 3.578 13.170 2.0324 -2.0324 0.8381 + 412PII C14 8937 7.752 3.454 13.162 -1.3151 0.0481 0.3718 + 412PII H14 8938 7.778 3.468 13.269 -1.2687 0.4883 0.2952 + 412PII O14 8939 7.772 3.320 13.123 -0.2728 0.1242 0.6145 + 412PII HO14 8940 7.744 3.255 13.189 -1.5924 -0.4451 -0.4822 + 412PII C16 8941 7.534 3.388 13.241 0.3210 0.6479 0.2608 + 412PII H161 8942 7.428 3.417 13.223 0.6208 1.0356 -0.8818 + 412PII H162 8943 7.542 3.280 13.217 2.8555 0.6586 1.0563 + 412PII O16 8944 7.568 3.415 13.376 0.0989 -0.8281 0.6152 + 412PII HO16 8945 7.633 3.349 13.402 1.4847 0.3026 -0.0092 + 412PII C12 8946 7.771 3.693 13.103 -0.4475 -0.1648 -2.2774 + 412PII H12 8947 7.801 3.727 13.205 -0.7310 -0.8985 -1.9529 + 412PII N17 8948 7.846 3.770 13.009 1.2323 0.1255 -0.7277 + 412PII H17 8949 7.839 3.752 12.911 -0.3343 -0.3581 -0.5288 + 412PII C18 8950 7.939 3.864 13.032 0.8303 0.2898 0.2093 + 412PII O18 8951 7.969 3.908 13.143 -0.1329 0.4160 0.4227 + 412PII C19 8952 8.001 3.926 12.908 0.0023 0.9028 0.0977 + 412PII H191 8953 7.920 3.978 12.852 -1.5983 -0.2438 1.3454 + 412PII H192 8954 8.085 3.997 12.921 -0.0994 1.3183 -1.4350 + 412PII H193 8955 8.042 3.844 12.845 1.9367 1.3881 0.7436 + 412PII C11 8956 7.625 3.698 13.082 -0.9822 -0.1875 1.4406 + 412PII H11 8957 7.590 3.673 12.980 -1.0065 2.3360 0.8265 + 412PII O15 8958 7.562 3.613 13.178 -0.6808 -0.1479 1.6726 + 412PII C15 8959 7.605 3.480 13.148 -1.1196 0.3413 -1.1572 + 412PII H15 8960 7.583 3.449 13.044 -0.0091 -0.7777 -1.0615 + 412PII O24 8961 7.577 3.827 13.105 0.2698 0.5715 -0.2515 + 412PII C24 8962 7.575 3.921 12.999 1.1989 0.5443 -0.2968 + 412PII H24 8963 7.653 3.895 12.925 1.3873 0.3782 -0.0437 + 412PII C26 8964 7.642 4.164 12.966 0.0928 0.0419 0.9050 + 412PII H261 8965 7.579 4.156 12.874 1.1738 -1.1247 0.2745 + 412PII H262 8966 7.746 4.151 12.929 0.1130 1.5617 0.4077 + 412PII O26 8967 7.634 4.298 13.012 -0.0613 0.3598 -0.0536 + 412PII HO26 8968 7.546 4.308 13.048 1.0470 0.3324 2.6596 + 412PII C22 8969 7.345 3.952 12.990 -1.0838 0.2707 -1.2501 + 412PII H22 8970 7.254 3.961 12.926 -2.0392 0.6044 0.1294 + 412PII N27 8971 7.295 3.856 13.084 -0.1860 0.3503 -0.6728 + 412PII H27 8972 7.275 3.890 13.175 -0.0402 2.6172 -1.4810 + 412PII C28 8973 7.237 3.739 13.053 0.4802 -0.1370 -0.0699 + 412PII O28 8974 7.230 3.703 12.935 0.4007 -0.7621 0.1220 + 412PII C29 8975 7.177 3.652 13.162 -0.5085 -0.2495 -0.7015 + 412PII H291 8976 7.145 3.712 13.250 1.4373 2.2137 -1.6516 + 412PII H292 8977 7.085 3.610 13.116 -0.8687 2.3211 -2.3327 + 412PII H293 8978 7.245 3.571 13.197 0.4548 0.2578 -1.3749 + 412PII C23 8979 7.460 3.914 12.906 0.3457 0.1218 0.7771 + 412PII H23 8980 7.459 3.805 12.885 -0.3213 0.2123 0.3253 + 412PII O23 8981 7.484 3.983 12.785 -0.3216 -0.5846 0.2467 + 412PII C31 8982 7.398 3.937 12.680 0.3228 0.2846 -0.6662 + 412PII H31 8983 7.338 3.847 12.705 1.7262 0.3542 3.0693 + 412PII C32 8984 7.486 3.902 12.559 0.5644 -0.2168 -0.3444 + 412PII H321 8985 7.534 3.995 12.522 -0.3202 0.3835 0.0026 + 412PII H322 8986 7.565 3.830 12.589 -0.3433 -1.5400 -1.1267 + 412PII H323 8987 7.431 3.863 12.471 0.4431 1.1114 -0.8680 + 412PII C 8988 7.292 4.036 12.647 -0.2198 0.1073 0.5464 + 412PII O33 8989 7.318 4.156 12.638 -0.1669 0.0425 -0.1572 + 412PII C25 8990 7.595 4.058 13.059 1.2457 -0.1515 1.2838 + 412PII H25 8991 7.680 4.058 13.131 2.3810 -1.9149 -0.0572 + 412PII O25 8992 7.479 4.091 13.135 0.4703 -0.1535 0.0932 + 412PII C21 8993 7.371 4.088 13.041 0.1676 -0.6127 0.4466 + 412PII H21 8994 7.391 4.157 12.956 -0.5729 -0.9413 0.0152 + 412PII O41 8995 7.251 4.134 13.102 0.2887 -0.2639 0.4309 + 412PII O42 8996 7.381 4.352 13.139 0.3051 -0.7357 -0.2191 + 412PII O43 8997 7.128 4.341 13.196 -0.6527 -0.2945 -0.5069 + 412PII P44 8998 7.264 4.274 13.193 -0.3769 0.2549 -0.2668 + 412PII O45 8999 7.288 4.233 13.354 0.0525 0.0269 -0.3919 + 412PII O46 9000 7.187 3.985 13.363 -0.3605 -0.0195 -0.0048 + 412PII O47 9001 7.294 4.105 13.570 0.0468 -0.3359 -0.2862 + 412PII P48 9002 7.215 4.111 13.441 0.0961 0.0630 -0.2950 + 412PII O49 9003 7.066 4.177 13.466 -0.1402 -0.5436 -0.1114 + 412PII C51 9004 7.043 4.246 13.589 0.2244 -0.6043 -0.0031 + 412PII H511 9005 6.965 4.324 13.576 -0.0862 -0.7320 1.0997 + 412PII H512 9006 7.132 4.301 13.626 1.5291 -1.4644 -1.8757 + 412PII C52 9007 7.002 4.143 13.690 0.1796 -0.2490 0.3308 + 412PII H521 9008 7.083 4.078 13.726 -0.2200 -1.1938 -0.4497 + 412PII C53 9009 6.882 4.132 13.750 -0.3010 0.0110 -0.5827 + 412PII C530 9010 6.861 4.016 13.843 0.2911 -0.2401 -0.7515 + 412PII H530 9011 6.956 3.969 13.877 -0.5678 -0.2441 1.6259 + 412PII H531 9012 6.796 3.944 13.789 -1.2635 -0.5225 1.4581 + 412PII H532 9013 6.816 4.044 13.941 2.1717 0.6797 -0.1467 + 412PII C54 9014 6.761 4.216 13.723 -0.4207 0.0180 -0.0318 + 412PII H541 9015 6.795 4.321 13.718 0.3667 -0.1669 1.3104 + 412PII H542 9016 6.721 4.183 13.625 -1.7719 -1.8701 1.1372 + 412PII C55 9017 6.647 4.212 13.825 0.2353 0.5314 0.7092 + 412PII H551 9018 6.597 4.114 13.839 -2.2632 1.8498 1.2147 + 412PII H552 9019 6.682 4.250 13.924 -0.5758 1.0053 0.8221 + 412PII C56 9020 6.534 4.299 13.779 0.1957 0.0081 -0.1622 + 412PII H561 9021 6.516 4.305 13.670 0.7237 -1.5694 -0.3475 + 412PII C57 9022 6.436 4.353 13.853 0.2412 0.1407 -0.2087 + 412PII C570 9023 6.329 4.435 13.788 -0.0626 -0.1506 -0.0734 + 412PII H570 9024 6.337 4.446 13.677 -0.3620 1.2509 0.0395 + 412PII H571 9025 6.337 4.537 13.830 0.9212 0.0737 -0.8123 + 412PII H572 9026 6.229 4.395 13.815 0.6692 -1.4316 0.7469 + 412PII C58 9027 6.428 4.346 14.003 -1.0496 -0.0493 -0.2858 + 412PII H581 9028 6.500 4.269 14.040 0.6191 1.9682 0.6674 + 412PII H582 9029 6.325 4.313 14.029 -2.1749 2.1258 -1.9784 + 412PII C59 9030 6.439 4.471 14.091 -0.7248 -0.3304 0.0786 + 412PII H591 9031 6.355 4.543 14.077 -1.2695 -0.9317 0.2298 + 412PII H592 9032 6.524 4.535 14.058 -0.0576 -1.0679 0.3462 + 412PII C60 9033 6.445 4.423 14.233 -0.3113 0.0285 0.1789 + 412PII H601 9034 6.547 4.402 14.268 -0.0743 -0.2265 -0.6619 + 412PII C61 9035 6.348 4.395 14.321 -0.0059 -0.3211 0.4070 + 412PII C610 9036 6.378 4.328 14.452 -0.7851 -0.6866 0.4016 + 412PII H610 9037 6.316 4.380 14.529 -0.8438 1.7347 -1.2690 + 412PII H611 9038 6.336 4.225 14.456 -0.6417 -0.8851 -2.7351 + 412PII H612 9039 6.486 4.340 14.474 -0.9262 -0.8170 1.1521 + 412PII C62 9040 6.204 4.418 14.284 0.2535 0.4957 -0.0911 + 412PII H621 9041 6.160 4.452 14.380 1.0142 -0.7084 0.6716 + 412PII H622 9042 6.197 4.512 14.223 -0.7013 -1.0919 -2.4524 + 412PII C63 9043 6.121 4.304 14.225 -0.1252 0.6410 0.1629 + 412PII H631 9044 6.174 4.253 14.143 -2.4123 -0.1468 -0.8373 + 412PII H632 9045 6.035 4.351 14.171 -0.1627 2.5624 1.8737 + 412PII C64 9046 6.082 4.207 14.333 -0.3372 0.2156 -0.3003 + 412PII H641 9047 6.105 4.235 14.437 -1.0878 -0.7654 0.1323 + 412PII C65 9048 6.027 4.088 14.307 0.6195 -0.3083 0.0930 + 412PII C650 9049 6.008 4.038 14.166 0.1524 -0.2118 0.1233 + 412PII H650 9050 6.075 3.954 14.138 0.4581 0.4626 -1.1680 + 412PII H651 9051 5.903 4.002 14.156 0.3987 -0.9369 0.1070 + 412PII H652 9052 6.021 4.110 14.083 -1.9747 0.1286 0.0710 + 412PII C66 9053 5.973 3.988 14.405 0.2442 -0.1206 0.0774 + 412PII H661 9054 6.008 3.886 14.380 1.8413 0.1948 1.0311 + 412PII H662 9055 5.863 3.980 14.393 0.2347 0.3109 -0.1365 + 412PII C67 9056 6.003 3.990 14.555 -0.2490 -0.6333 0.1772 + 412PII H671 9057 5.986 3.889 14.599 -2.3835 0.0967 1.0120 + 412PII H672 9058 6.112 4.011 14.563 -0.4009 -0.5152 2.0549 + 412PII C68 9059 5.931 4.096 14.632 0.6031 -0.1017 0.2498 + 412PII H681 9060 5.988 4.190 14.632 -0.8571 0.7926 -1.2232 + 412PII C69 9061 5.805 4.091 14.678 0.3773 0.3274 -0.3412 + 412PII C690 9062 5.769 4.207 14.768 -0.0433 -0.1685 0.1348 + 412PII H690 9063 5.742 4.156 14.863 1.1653 -3.0948 -1.0718 + 412PII H691 9064 5.864 4.260 14.792 -0.1201 0.5341 -1.0792 + 412PII H692 9065 5.688 4.280 14.747 0.7211 0.8441 0.6886 + 412PII C70 9066 5.712 3.975 14.653 -0.1105 0.6910 -0.2452 + 412PII H701 9067 5.632 3.995 14.578 0.2993 -0.1054 -0.8914 + 412PII H702 9068 5.771 3.886 14.623 -2.9058 -1.4974 0.7408 + 412PII C71 9069 5.639 3.928 14.778 0.5112 0.2325 -0.0557 + 412PII H711 9070 5.706 3.933 14.867 -3.3071 -0.4812 2.8759 + 412PII H712 9071 5.610 3.822 14.762 -0.7371 0.5537 0.0218 + 412PII C72 9072 5.517 4.011 14.808 0.5604 0.2339 0.1575 + 412PII H721 9073 5.507 4.110 14.762 0.1146 -1.0861 -2.6283 + 412PII C73 9074 5.429 4.002 14.909 0.5295 -0.1558 0.0960 + 412PII C730 9075 5.439 3.890 15.009 -1.1515 -0.4508 -0.0581 + 412PII H730 9076 5.333 3.860 15.024 -1.5620 1.3667 0.7111 + 412PII H731 9077 5.486 3.910 15.108 2.7485 -0.3029 -1.9035 + 412PII H732 9078 5.500 3.806 14.968 -0.9031 0.0886 -0.8010 + 412PII C74 9079 5.320 4.104 14.924 0.5226 -0.0958 -0.3518 + 412PII H741 9080 5.367 4.203 14.907 -2.3668 0.9844 -2.1424 + 412PII H742 9081 5.273 4.103 15.025 1.1143 -2.3972 -0.0978 + 412PII C75 9082 5.202 4.102 14.827 0.3438 -0.8166 -0.1169 + 412PII H751 9083 5.152 4.201 14.830 0.4624 -0.8497 2.3463 + 412PII H752 9084 5.254 4.106 14.729 0.3423 1.7555 -0.0047 + 412PII C76 9085 5.096 3.996 14.839 0.2470 -0.6696 0.3255 + 412PII H761 9086 5.059 3.982 14.942 2.6770 -0.6436 1.1945 + 412PII C77 9087 5.066 3.909 14.743 -0.4872 -0.3343 0.2474 + 412PII C770 9088 4.966 3.799 14.768 0.0600 -0.9351 -0.1674 + 412PII H770 9089 4.941 3.785 14.876 1.9732 -4.2095 -0.1636 + 412PII H771 9090 4.992 3.701 14.725 -0.9881 -0.6771 -1.3996 + 412PII H772 9091 4.874 3.830 14.714 0.3475 -0.2693 -0.2845 + 412PII C78 9092 5.120 3.914 14.603 -0.4522 0.2247 0.2750 + 412PII H781 9093 5.231 3.905 14.611 -0.1745 1.9673 -1.3105 + 412PII H782 9094 5.101 3.819 14.549 -0.7027 0.8031 -0.6394 + 412PII C79 9095 5.078 4.031 14.514 -0.0875 -0.3052 -0.5928 + 412PII H791 9096 5.130 4.012 14.418 2.8382 0.8860 0.7498 + 412PII H792 9097 5.119 4.129 14.547 -0.5057 0.1036 -1.2741 + 412PII C80 9098 4.928 4.036 14.497 -0.0111 0.1267 -1.1581 + 412PII H801 9099 4.871 3.942 14.502 -1.2878 0.9567 -0.3829 + 412PII C81 9100 4.845 4.140 14.482 -0.1430 0.2274 0.3143 + 412PII C810 9101 4.904 4.278 14.488 0.5046 -0.0665 0.6201 + 412PII H810 9102 4.880 4.328 14.584 2.2709 -0.1041 1.0915 + 412PII H811 9103 4.859 4.343 14.411 -1.1147 0.1337 1.7426 + 412PII H812 9104 5.015 4.281 14.477 0.5105 -0.5839 0.4909 + 412PII C82 9105 4.696 4.126 14.468 -0.0711 -0.1860 -0.0617 + 412PII H821 9106 4.665 4.147 14.364 1.0505 -0.4585 -0.4576 + 412PII H822 9107 4.650 4.211 14.523 -2.0973 0.7900 -3.2579 + 412PII C83 9108 4.620 4.000 14.511 -0.2888 -0.1097 -0.2414 + 412PII H831 9109 4.664 3.906 14.471 0.8194 1.5880 -3.0488 + 412PII H832 9110 4.522 4.002 14.458 -0.8267 -0.9150 0.7175 + 412PII C84 9111 4.607 3.980 14.659 0.2194 0.8676 -0.0615 + 412PII H841 9112 4.701 3.984 14.715 1.4552 -1.7624 -1.9041 + 412PII C85 9113 4.498 3.945 14.729 0.4537 -0.0294 -0.1450 + 412PII C850 9114 4.367 3.915 14.661 0.5136 0.3080 -0.4130 + 412PII H850 9115 4.353 3.943 14.554 -0.1303 0.4657 -0.2863 + 412PII H851 9116 4.346 3.806 14.668 -1.9239 0.6649 -1.9950 + 412PII H852 9117 4.285 3.974 14.707 -0.3043 -1.6566 0.6732 + 412PII C86 9118 4.501 3.923 14.877 0.1785 0.1659 -0.1087 + 412PII H861 9119 4.606 3.918 14.911 0.0796 0.2194 0.2115 + 412PII H862 9120 4.467 3.821 14.904 1.6762 0.4510 2.9291 + 412PII C87 9121 4.432 4.037 14.953 -0.4926 -0.2751 -0.0575 + 412PII H871 9122 4.448 4.131 14.896 -1.2810 -0.0267 0.1274 + 412PII H872 9123 4.325 4.006 14.948 0.1864 -2.8049 0.9986 + 412PII C88 9124 4.456 4.063 15.099 -0.0615 0.4351 -0.2626 + 412PII H881 9125 4.562 4.088 15.113 0.1644 -0.4359 -0.3740 + 412PII C89 9126 4.378 4.042 15.205 0.4714 0.1054 0.0664 + 412PII C890 9127 4.242 3.977 15.203 0.5226 0.0115 -0.1868 + 412PII H890 9128 4.199 3.956 15.103 0.1840 2.1373 -0.4763 + 412PII H891 9129 4.161 4.031 15.256 0.7459 0.8835 -0.7274 + 412PII H892 9130 4.247 3.885 15.265 0.8854 -0.4224 -0.8559 + 412PII C90 9131 4.428 4.070 15.344 -0.0535 0.1213 0.2623 + 412PII H901 9132 4.351 4.079 15.423 -0.7204 1.5750 -0.5479 + 412PII H902 9133 4.480 4.168 15.336 -2.1206 1.2797 1.0671 + 412PII C91 9134 4.535 3.971 15.391 -0.0962 0.2163 0.5491 + 412PII H911 9135 4.629 3.995 15.336 0.4987 -0.0964 1.4526 + 412PII H912 9136 4.496 3.873 15.357 1.8997 -1.9479 4.4720 + 412PII C92 9137 4.558 3.960 15.539 0.2833 0.5932 0.5348 + 412PII H921 9138 4.605 4.048 15.584 0.0652 0.6384 0.6678 + 412PII C93 9139 4.496 3.880 15.626 -0.0518 0.0745 -0.1929 + 412PII C94 9140 4.389 3.779 15.594 -0.3453 -0.0092 1.0204 + 412PII H940 9141 4.314 3.779 15.675 -2.4214 2.8652 -0.8998 + 412PII H941 9142 4.332 3.802 15.502 -1.5667 1.5260 2.1609 + 412PII H942 9143 4.434 3.677 15.582 0.9151 0.4049 2.1949 + 412PII C95 9144 4.542 3.887 15.769 -0.2076 0.2986 -0.1511 + 412PII H950 9145 4.635 3.942 15.798 -0.2149 0.3309 -0.1715 + 412PII H951 9146 4.560 3.789 15.817 -0.5309 -0.1491 -0.9534 + 412PII H952 9147 4.462 3.931 15.832 -0.7435 -1.2012 0.2026 + 412PII N1 9148 7.169 3.987 12.620 -0.1092 -0.1173 0.4594 + 412PII HN1 9149 7.147 3.891 12.634 0.6681 -0.3586 0.0786 + 412PII CA1 9150 7.058 4.064 12.573 -0.1106 -0.3663 0.0455 + 412PII HA1 9151 7.095 4.160 12.540 -1.0147 -0.0428 -0.0322 + 412PII CB1 9152 6.988 4.001 12.452 1.0130 0.8080 -1.2192 + 412PII HB1 9153 6.885 4.035 12.431 1.7511 3.7209 -0.1779 + 412PII HB2 9154 6.982 3.891 12.465 2.3763 0.7355 -1.1416 + 412PII HB3 9155 7.048 4.016 12.360 0.4291 -2.0010 -2.0891 + 412PII C1 9156 6.967 4.079 12.690 0.0749 -0.1011 0.1512 + 412PII O1 9157 6.900 3.985 12.734 -0.0870 -0.2742 -0.4738 + 412PII CD1 9158 6.945 4.427 12.681 -0.0059 -0.5354 -0.2928 + 412PII OE1 9159 6.966 4.478 12.568 0.4669 -0.3598 -0.1209 + 412PII OE2 9160 6.852 4.468 12.756 0.8432 0.9921 -0.0495 + 412PII N2 9161 6.955 4.196 12.755 0.2625 0.0130 -0.0109 + 412PII HN2 9162 6.885 4.202 12.826 -0.0846 1.0388 -0.4273 + 412PII CA2 9163 7.032 4.315 12.735 0.4276 -0.1190 -0.1219 + 412PII HA2 9164 7.117 4.304 12.664 1.3592 -2.5476 1.3429 + 412PII CB2 9165 7.103 4.348 12.867 -0.3263 0.1108 0.2371 + 412PII HB11 9166 7.037 4.344 12.956 -0.4457 1.1980 0.1929 + 412PII HB21 9167 7.160 4.254 12.882 0.5152 0.0327 -3.3180 + 412PII CG1 9168 7.191 4.474 12.878 -0.0222 -0.0710 -0.1118 + 412PII HG11 9169 7.261 4.458 12.963 -0.0763 -1.8525 -0.3808 + 412PII HG21 9170 7.249 4.492 12.785 0.0932 1.2136 0.2059 + 412PII C2 9171 7.126 4.605 12.908 -0.2484 -0.2334 0.0962 + 412PII O2 9172 7.130 4.701 12.831 0.1069 -0.6508 -0.4151 + 412PII N3 9173 7.073 4.609 13.031 0.1748 0.2454 0.2594 + 412PII HN3 9174 7.069 4.522 13.081 0.3765 1.2607 2.0376 + 412PII CA3 9175 6.992 4.711 13.088 -0.2638 -0.0880 0.2409 + 412PII HA3 9176 6.918 4.735 13.013 -2.9886 -0.8798 2.6224 + 412PII CB3 9177 6.919 4.667 13.216 0.2400 -0.3359 0.4517 + 412PII HB13 9178 6.991 4.613 13.281 1.3986 -0.4246 -0.9179 + 412PII HB23 9179 6.889 4.758 13.273 2.0965 0.5008 0.0958 + 412PII CG2 9180 6.788 4.590 13.197 -0.0381 0.2810 -0.1473 + 412PII HG12 9181 6.720 4.609 13.283 1.1023 -1.9878 1.2361 + 412PII HG22 9182 6.739 4.632 13.106 -0.6705 0.7385 0.4018 + 412PII CD2 9183 6.802 4.438 13.183 -0.1469 0.2857 -0.2955 + 412PII HD12 9184 6.876 4.419 13.103 0.8582 0.6264 0.5554 + 412PII HD22 9185 6.702 4.409 13.144 0.3319 -0.5987 -0.8378 + 412PII CE 9186 6.848 4.369 13.312 -0.4925 0.2018 -0.2144 + 412PII HE1 9187 6.927 4.427 13.364 -1.1335 -0.0365 1.0203 + 412PII HE2 9188 6.765 4.360 13.386 -1.2597 -0.0186 -1.0877 + 412PII NZ 9189 6.909 4.238 13.280 -0.0033 0.3922 -0.0579 + 412PII HZ1 9190 6.962 4.212 13.365 1.0441 1.8872 -0.2447 + 412PII HZ2 9191 6.836 4.166 13.265 1.1780 -1.1992 1.8953 + 412PII HZ3 9192 6.973 4.247 13.198 -1.3124 -1.4683 -1.2779 + 412PII C4 9193 7.076 4.833 13.107 -0.4262 0.0410 0.1021 + 412PII O4 9194 7.191 4.823 13.147 -0.1186 0.6871 -0.6076 + 412PII N4 9195 7.020 4.954 13.085 0.3608 0.4468 0.3251 + 412PII HN4 9196 6.922 4.965 13.072 0.2352 0.9322 1.6483 + 412PII CA4 9197 7.097 5.074 13.082 0.7070 0.2195 0.3695 + 412PII HA4 9198 7.192 5.050 13.035 3.0749 3.6326 3.3711 + 412PII CB4 9199 7.127 5.137 13.219 0.3962 0.9593 0.1007 + 412PII HB14 9200 7.187 5.229 13.202 0.7158 0.7049 -0.1433 + 412PII HB24 9201 7.038 5.164 13.280 1.1856 -0.5441 1.9436 + 412PII HB34 9202 7.193 5.069 13.277 1.6136 1.8043 -0.3029 + 412PII C5 9203 7.024 5.172 12.997 0.5534 -0.0626 0.1692 + 412PII O5 9204 6.965 5.269 13.046 -0.4023 -0.5372 -0.0357 + 412PII N5 9205 7.023 5.160 12.863 0.1410 -0.7374 0.2398 + 412PII HN5 9206 6.974 5.228 12.809 0.1303 -1.4667 -0.6706 + 412PII CA5 9207 7.092 5.069 12.777 0.0509 -0.1518 -0.4496 + 412PII HA5 9208 7.062 4.971 12.809 -0.7947 0.4292 0.5561 + 412PII CB5 9209 7.243 5.098 12.786 -0.0282 -0.0827 0.8349 + 412PII HB15 9210 7.266 5.201 12.820 1.6190 -1.0579 2.7082 + 412PII HB25 9211 7.283 5.030 12.864 -0.9744 -0.4499 0.9980 + 412PII HB35 9212 7.293 5.072 12.690 0.6474 -0.6326 1.3302 + 412PII C6 9213 7.040 5.080 12.635 0.2199 0.7745 -0.4379 + 412PII OT1 9214 7.091 5.015 12.540 0.3438 0.5908 -0.2438 + 412PII OT2 9215 6.945 5.160 12.613 -0.0889 0.4706 -0.2222 + 413PII C13 9216 9.331 5.394 19.795 1.6167 -0.6434 0.7114 + 413PII H13 9217 9.384 5.317 19.854 3.9733 3.1933 3.6404 + 413PII O13 9218 9.267 5.510 19.842 0.2988 -1.0095 -0.1388 + 413PII HO13 9219 9.302 5.565 19.913 -1.4057 0.4312 -0.4324 + 413PII C14 9220 9.234 5.289 19.757 0.0038 1.0835 0.0162 + 413PII H14 9221 9.168 5.331 19.679 -1.3391 -1.0131 0.0061 + 413PII O14 9222 9.170 5.252 19.877 -0.2434 0.0401 -0.4379 + 413PII HO14 9223 9.094 5.307 19.900 -0.8931 -1.7348 1.7527 + 413PII C16 9224 9.226 5.053 19.668 0.4431 0.7968 0.1997 + 413PII H161 9225 9.156 5.002 19.738 1.9016 -4.3208 -2.0297 + 413PII H162 9226 9.158 5.106 19.598 -2.7448 -6.0499 -1.9656 + 413PII O16 9227 9.272 4.922 19.639 -0.4668 0.5657 -0.1433 + 413PII HO16 9228 9.205 4.854 19.630 2.1700 -2.3555 2.6246 + 413PII C12 9229 9.408 5.430 19.674 -0.8618 -0.0485 -0.6895 + 413PII H12 9230 9.319 5.459 19.614 -3.6873 6.8245 6.7272 + 413PII N17 9231 9.506 5.533 19.688 -0.1652 -0.6663 -0.9641 + 413PII H17 9232 9.575 5.525 19.759 -0.3837 -0.4183 -0.7278 + 413PII C18 9233 9.521 5.659 19.643 0.7051 -0.6305 -0.5872 + 413PII O18 9234 9.612 5.733 19.681 -0.4827 0.2158 0.6033 + 413PII C19 9235 9.420 5.713 19.543 0.2849 -0.4865 -0.0480 + 413PII H191 9236 9.327 5.705 19.603 2.5266 -4.9331 2.8899 + 413PII H192 9237 9.432 5.822 19.528 -0.2207 -0.1558 1.9033 + 413PII H193 9238 9.438 5.667 19.444 3.3899 -0.5107 0.5184 + 413PII C11 9239 9.482 5.312 19.623 0.9819 0.2635 1.2426 + 413PII H11 9240 9.535 5.294 19.719 1.8228 4.7635 1.6251 + 413PII O15 9241 9.389 5.209 19.590 1.1423 0.6124 -0.3325 + 413PII C15 9242 9.310 5.172 19.702 -0.0503 1.4605 -0.8767 + 413PII H15 9243 9.378 5.111 19.766 -4.5340 -3.1201 -0.4191 + 413PII O24 9244 9.556 5.315 19.504 -1.6003 0.0000 -0.4152 + 413PII C24 9245 9.538 5.390 19.385 0.4474 -0.0804 -0.7796 + 413PII H24 9246 9.463 5.465 19.418 0.6783 -1.3432 2.7366 + 413PII C26 9247 9.354 5.396 19.199 0.3123 0.1160 1.1787 + 413PII H261 9248 9.398 5.440 19.107 0.6582 -1.8807 0.3711 + 413PII H262 9249 9.274 5.343 19.144 4.5324 -4.3921 -0.7282 + 413PII O26 9250 9.266 5.489 19.260 0.1234 0.9774 -0.4392 + 413PII HO26 9251 9.188 5.434 19.263 -0.7157 2.2368 0.9256 + 413PII C22 9252 9.713 5.288 19.267 -0.8085 0.5389 -0.3352 + 413PII H22 9253 9.806 5.288 19.206 -2.5090 -1.8268 -2.9685 + 413PII N27 9254 9.740 5.195 19.372 0.0756 0.1325 -0.9365 + 413PII H27 9255 9.677 5.166 19.443 7.9697 -4.6186 4.3614 + 413PII C28 9256 9.842 5.115 19.410 -0.0735 0.7980 0.9039 + 413PII O28 9257 9.819 5.041 19.506 -0.6071 0.6534 0.6590 + 413PII C29 9258 9.962 5.101 19.319 -0.3009 0.4949 0.6561 + 413PII H291 9259 10.027 5.014 19.340 3.9612 2.9391 -2.3064 + 413PII H292 9260 9.933 5.120 19.213 0.9695 -0.6377 0.1003 + 413PII H293 9261 10.031 5.181 19.351 1.9764 -2.2106 2.5168 + 413PII C23 9262 9.663 5.420 19.312 0.8729 0.9353 0.3604 + 413PII H23 9263 9.727 5.488 19.372 -3.5153 -0.4458 6.7498 + 413PII O23 9264 9.617 5.503 19.207 -1.1423 -0.0964 0.4120 + 413PII C31 9265 9.715 5.585 19.143 0.2871 -1.1149 1.2746 + 413PII H31 9266 9.652 5.662 19.095 -2.7552 -2.3438 3.2776 + 413PII C32 9267 9.762 5.517 19.014 -0.7146 -0.8174 0.7629 + 413PII H321 9268 9.836 5.439 19.042 -1.4797 0.2350 5.7743 + 413PII H322 9269 9.677 5.446 19.019 0.4137 -2.1972 0.3981 + 413PII H323 9270 9.760 5.592 18.931 -1.4765 3.7225 4.8431 + 413PII C 9271 9.825 5.647 19.223 0.4707 -0.2374 0.3398 + 413PII O33 9272 9.809 5.710 19.327 0.2937 0.6575 -0.2342 + 413PII C25 9273 9.438 5.321 19.297 0.5678 -1.1835 -0.0378 + 413PII H25 9274 9.371 5.318 19.386 -0.5090 3.6269 -0.6545 + 413PII O25 9275 9.494 5.198 19.251 -0.1712 -1.5234 -0.0237 + 413PII C21 9276 9.614 5.221 19.179 -0.6154 0.1138 -0.2502 + 413PII H21 9277 9.570 5.274 19.092 8.9789 7.3096 -0.9160 + 413PII O41 9278 9.644 5.083 19.162 0.0385 0.2605 -0.3112 + 413PII O42 9279 9.802 5.178 18.968 0.5679 0.3477 0.4684 + 413PII O43 9280 9.653 4.976 18.934 0.8179 -0.5447 -0.2623 + 413PII P44 9281 9.741 5.054 19.029 0.1130 0.2221 -0.2451 + 413PII O45 9282 9.877 4.960 19.057 -0.2694 -0.1730 0.3172 + 413PII O46 9283 9.781 4.719 19.141 -0.3055 0.2230 -0.0249 + 413PII O47 9284 10.028 4.767 19.153 0.3277 0.2079 -0.2002 + 413PII P48 9285 9.897 4.796 19.082 0.0401 -0.1550 0.1860 + 413PII O49 9286 9.914 4.734 18.930 -0.3423 0.9247 -0.2987 + 413PII C51 9287 10.017 4.766 18.837 0.2699 0.1943 0.1406 + 413PII H511 9288 9.980 4.705 18.753 0.5592 1.2812 -0.7915 + 413PII H512 9289 10.008 4.868 18.794 -2.2159 -0.4440 -0.8141 + 413PII C52 9290 10.159 4.725 18.867 0.3312 0.3230 0.0148 + 413PII H521 9291 10.176 4.691 18.970 0.2701 0.6251 0.1244 + 413PII C53 9292 10.261 4.750 18.783 0.1954 0.4883 -0.0931 + 413PII C530 9293 10.402 4.740 18.834 0.1676 0.1015 -0.0932 + 413PII H530 9294 10.402 4.710 18.941 -1.4245 3.4682 0.8792 + 413PII H531 9295 10.469 4.823 18.802 -0.3256 1.4003 2.2094 + 413PII H532 9296 10.467 4.661 18.791 3.7972 2.4265 1.0489 + 413PII C54 9297 10.249 4.815 18.649 0.0472 0.1619 -0.2339 + 413PII H541 9298 10.334 4.886 18.643 0.3619 -0.1533 0.4786 + 413PII H542 9299 10.153 4.870 18.643 -0.4752 -0.6794 0.2694 + 413PII C55 9300 10.248 4.718 18.530 0.4169 0.4749 -0.5063 + 413PII H551 9301 10.209 4.768 18.439 2.1753 2.9050 0.1009 + 413PII H552 9302 10.179 4.635 18.558 -0.6270 2.0060 1.4817 + 413PII C56 9303 10.384 4.658 18.507 0.3391 -0.0109 0.2607 + 413PII H561 9304 10.410 4.590 18.589 -0.3204 1.5160 1.7249 + 413PII C57 9305 10.471 4.679 18.407 -0.3518 -0.3430 -0.4242 + 413PII C570 9306 10.599 4.602 18.397 -0.0451 0.1052 0.2064 + 413PII H570 9307 10.616 4.550 18.300 -1.6519 0.4838 -0.2714 + 413PII H571 9308 10.688 4.668 18.408 1.0081 -1.2875 0.0201 + 413PII H572 9309 10.607 4.527 18.478 0.1834 2.4774 2.3818 + 413PII C58 9310 10.443 4.773 18.293 0.4631 0.4351 0.0088 + 413PII H581 9311 10.358 4.841 18.316 1.2032 0.1313 3.7312 + 413PII H582 9312 10.524 4.848 18.286 -0.9757 2.0623 0.6432 + 413PII C59 9313 10.403 4.709 18.160 0.8581 0.0308 0.0902 + 413PII H591 9314 10.363 4.607 18.181 -0.1631 0.0961 -1.5029 + 413PII H592 9315 10.316 4.759 18.112 0.1381 -0.7599 0.5826 + 413PII C60 9316 10.527 4.699 18.076 0.8484 -0.3571 0.1001 + 413PII H601 9317 10.613 4.680 18.141 1.0889 0.9259 0.1563 + 413PII C61 9318 10.557 4.719 17.947 0.3015 0.3340 0.0684 + 413PII C610 9319 10.694 4.685 17.895 0.1816 -0.1721 0.0599 + 413PII H610 9320 10.767 4.636 17.962 -0.4877 -0.3710 0.6283 + 413PII H611 9321 10.691 4.618 17.806 -0.7858 -1.4336 1.0404 + 413PII H612 9322 10.740 4.778 17.855 -3.9668 0.9485 -2.1901 + 413PII C62 9323 10.459 4.754 17.839 0.0437 0.3737 0.3335 + 413PII H621 9324 10.351 4.751 17.866 0.0068 -1.1425 -0.0128 + 413PII H622 9325 10.471 4.690 17.749 -0.1793 -0.6811 1.0561 + 413PII C63 9326 10.478 4.900 17.797 0.0210 0.2507 -0.1139 + 413PII H631 9327 10.586 4.923 17.783 -0.1827 1.2665 -0.0345 + 413PII H632 9328 10.446 4.963 17.883 -1.0650 0.8233 -0.9475 + 413PII C64 9329 10.404 4.935 17.671 -0.1966 -0.6612 -0.2339 + 413PII H641 9330 10.296 4.953 17.685 -0.0820 -2.0308 2.4043 + 413PII C65 9331 10.451 4.942 17.546 -0.0958 0.1439 -0.1613 + 413PII C650 9332 10.346 4.959 17.440 -0.2722 -0.1769 -0.0188 + 413PII H650 9333 10.361 5.054 17.384 0.1515 -1.3472 -1.9152 + 413PII H651 9334 10.348 4.880 17.362 -1.9134 0.9296 -1.1901 + 413PII H652 9335 10.244 4.968 17.481 0.6121 1.0882 1.9082 + 413PII C66 9336 10.596 4.940 17.505 -0.0828 -0.0809 -0.0984 + 413PII H661 9337 10.613 4.845 17.450 1.4503 0.8967 -1.3212 + 413PII H662 9338 10.663 4.935 17.593 2.7637 -1.1243 -2.3360 + 413PII C67 9339 10.640 5.053 17.412 0.1861 0.0296 0.1647 + 413PII H671 9340 10.610 5.152 17.452 1.7101 0.1496 1.0172 + 413PII H672 9341 10.587 5.042 17.314 -0.2152 -0.1584 0.4031 + 413PII C68 9342 10.788 5.055 17.390 0.1908 -0.0848 0.1179 + 413PII H681 9343 10.843 5.001 17.469 3.3654 1.2742 -1.1365 + 413PII C69 9344 10.857 5.116 17.293 0.2188 -0.0568 0.1532 + 413PII C690 9345 11.007 5.113 17.281 0.1737 -0.1293 -0.3856 + 413PII H690 9346 11.028 5.105 17.172 1.3933 -0.7932 -0.1007 + 413PII H691 9347 11.051 5.025 17.333 0.1376 0.7997 1.2226 + 413PII H692 9348 11.039 5.209 17.326 -0.9735 1.7781 -3.5907 + 413PII C70 9349 10.796 5.194 17.180 -0.6180 -0.4764 0.3258 + 413PII H701 9350 10.689 5.211 17.204 -0.6178 -1.8560 1.2351 + 413PII H702 9351 10.800 5.131 17.088 3.2819 0.6841 -0.3347 + 413PII C71 9352 10.844 5.338 17.157 -0.2069 -0.6946 -0.1931 + 413PII H711 9353 10.756 5.401 17.136 0.2863 0.3999 1.0339 + 413PII H712 9354 10.894 5.367 17.252 -1.2944 0.3920 0.0472 + 413PII C72 9355 10.938 5.350 17.041 0.4831 0.1002 0.4598 + 413PII H721 9356 11.045 5.351 17.066 0.8960 2.6327 -1.3607 + 413PII C73 9357 10.913 5.384 16.913 -0.0645 -0.1437 0.4843 + 413PII C730 9358 10.777 5.433 16.874 0.1668 -0.1319 -0.3236 + 413PII H730 9359 10.705 5.407 16.954 -0.5188 0.7547 -0.6545 + 413PII H731 9360 10.760 5.542 16.859 1.3633 -0.3190 -3.0033 + 413PII H732 9361 10.743 5.373 16.787 -0.4847 2.0657 -1.6051 + 413PII C74 9362 11.026 5.397 16.814 -0.1961 -0.3713 0.2933 + 413PII H741 9363 10.996 5.347 16.719 0.5605 -0.0430 -0.1009 + 413PII H742 9364 11.111 5.334 16.847 -0.3829 -0.8297 -0.1179 + 413PII C75 9365 11.088 5.534 16.786 -0.5022 -0.2725 0.1130 + 413PII H751 9366 11.004 5.603 16.763 -0.6191 -0.7666 -0.9234 + 413PII H752 9367 11.135 5.579 16.876 -0.3258 3.4055 -1.8102 + 413PII C76 9368 11.199 5.535 16.686 -0.3001 0.1485 0.3211 + 413PII H761 9369 11.223 5.436 16.643 -1.3709 -0.3960 0.9667 + 413PII C77 9370 11.272 5.641 16.648 0.2562 -0.2586 0.2598 + 413PII C770 9371 11.383 5.645 16.548 0.2423 -0.0698 0.2480 + 413PII H770 9372 11.479 5.668 16.598 -0.2003 1.0712 0.5751 + 413PII H771 9373 11.368 5.723 16.470 -0.6930 -1.1620 -0.6905 + 413PII H772 9374 11.383 5.543 16.504 1.1043 -0.5017 1.2370 + 413PII C78 9375 11.249 5.779 16.703 0.0871 -0.1652 -0.0301 + 413PII H781 9376 11.153 5.789 16.758 -0.3732 -0.6051 -0.7662 + 413PII H782 9377 11.245 5.850 16.618 1.8222 0.1772 0.1632 + 413PII C79 9378 11.371 5.818 16.788 -0.4202 -0.5483 0.8612 + 413PII H791 9379 11.398 5.737 16.858 0.1042 -1.0737 0.0640 + 413PII H792 9380 11.464 5.832 16.728 0.7005 -1.7630 2.3436 + 413PII C80 9381 11.343 5.935 16.879 -0.2016 -0.1163 0.3821 + 413PII H801 9382 11.268 5.911 16.955 -2.1187 -0.1281 -1.5208 + 413PII C81 9383 11.411 6.050 16.892 -0.3578 0.0064 0.1832 + 413PII C810 9384 11.532 6.082 16.809 -0.1939 -0.2687 0.3296 + 413PII H810 9385 11.509 6.162 16.735 2.2954 0.2332 0.0941 + 413PII H811 9386 11.578 5.994 16.760 -2.2271 -1.2688 0.2235 + 413PII H812 9387 11.608 6.127 16.876 -0.2766 -0.5632 0.6405 + 413PII C82 9388 11.362 6.154 16.989 0.2607 0.4942 -0.0241 + 413PII H821 9389 11.271 6.116 17.041 0.6552 -1.1073 -0.5062 + 413PII H822 9390 11.430 6.172 17.075 -0.4576 0.5724 0.5277 + 413PII C83 9391 11.324 6.291 16.935 0.3408 0.6067 0.2080 + 413PII H831 9392 11.416 6.335 16.889 -1.4107 2.8255 -1.2177 + 413PII H832 9393 11.308 6.350 17.027 2.7025 -0.0572 1.0592 + 413PII C84 9394 11.212 6.320 16.839 0.3625 -0.6749 -0.1906 + 413PII H841 9395 11.126 6.251 16.841 -0.5061 0.4212 -0.0200 + 413PII C85 9396 11.212 6.416 16.746 -0.0199 -0.7777 -0.3061 + 413PII C850 9397 11.322 6.517 16.724 -0.8641 0.2007 -0.0502 + 413PII H850 9398 11.275 6.615 16.701 -1.9994 0.4970 3.4219 + 413PII H851 9399 11.382 6.538 16.815 -1.2220 0.4558 0.1271 + 413PII H852 9400 11.391 6.491 16.642 -0.0725 1.6498 0.1503 + 413PII C86 9401 11.105 6.438 16.643 -0.3911 -0.0010 0.2343 + 413PII H861 9402 11.069 6.543 16.646 2.1479 0.9575 -2.0430 + 413PII H862 9403 11.145 6.422 16.540 -0.9549 1.1689 -0.1593 + 413PII C87 9404 10.978 6.354 16.656 -0.3544 0.0453 0.7798 + 413PII H871 9405 11.013 6.249 16.646 -1.6574 -0.4549 1.4136 + 413PII H872 9406 10.937 6.367 16.759 0.3949 2.8963 0.7094 + 413PII C88 9407 10.867 6.369 16.557 0.6004 -0.5266 -0.3502 + 413PII H881 9408 10.835 6.473 16.539 1.3508 -0.2195 0.0862 + 413PII C89 9409 10.816 6.274 16.478 -0.0538 -0.2801 -0.2339 + 413PII C890 9410 10.854 6.128 16.485 -0.2521 -0.2960 0.4324 + 413PII H890 9411 10.771 6.057 16.465 -1.0128 0.7684 -0.1610 + 413PII H891 9412 10.924 6.101 16.403 -0.7487 -1.9692 0.5575 + 413PII H892 9413 10.899 6.099 16.583 1.0811 -2.2394 -0.7613 + 413PII C90 9414 10.702 6.303 16.384 0.1524 0.1057 -0.3665 + 413PII H901 9415 10.631 6.220 16.406 1.2014 -1.2034 -1.8906 + 413PII H902 9416 10.650 6.397 16.412 -1.7855 -0.5581 -1.6676 + 413PII C91 9417 10.734 6.315 16.235 -0.0005 0.5871 -0.3530 + 413PII H911 9418 10.638 6.345 16.188 -0.5644 -0.7730 -0.0651 + 413PII H912 9419 10.803 6.401 16.221 -0.9683 1.1042 -1.9905 + 413PII C92 9420 10.777 6.191 16.162 -0.1181 0.5198 -0.3082 + 413PII H921 9421 10.731 6.101 16.205 2.2210 0.3331 1.8057 + 413PII C93 9422 10.862 6.167 16.061 -0.1951 -0.2104 -0.2075 + 413PII C94 9423 10.941 6.270 15.986 0.3073 -0.3204 0.1870 + 413PII H940 9424 10.895 6.368 16.012 -0.6920 -0.9446 0.7496 + 413PII H941 9425 10.933 6.250 15.877 -1.7047 0.4622 0.1803 + 413PII H942 9426 11.048 6.280 16.013 0.3686 -0.9510 0.2023 + 413PII C95 9427 10.886 6.026 16.014 0.4306 -0.0231 -0.4361 + 413PII H950 9428 10.866 6.012 15.905 -1.7132 0.2908 -0.0888 + 413PII H951 9429 10.816 5.959 16.067 -0.4025 0.4606 -0.9209 + 413PII H952 9430 10.989 5.990 16.036 0.6780 1.1428 0.3380 + 413PII N1 9431 9.951 5.644 19.176 0.3495 -0.0481 -0.0189 + 413PII HN1 9432 9.971 5.610 19.085 -0.4029 -2.0189 0.5598 + 413PII CA1 9433 10.064 5.670 19.260 0.0132 0.2929 0.3268 + 413PII HA1 9434 10.155 5.664 19.202 0.6664 4.5162 0.8961 + 413PII CB1 9435 10.090 5.817 19.299 -0.1095 0.1264 1.0415 + 413PII HB1 9436 10.034 5.876 19.223 -2.0293 -2.3135 0.5192 + 413PII HB2 9437 10.197 5.840 19.316 -0.0082 1.0057 -0.8074 + 413PII HB3 9438 10.039 5.837 19.395 -2.9714 0.0500 -0.4444 + 413PII C1 9439 10.088 5.568 19.366 -0.8509 -0.2884 -0.0240 + 413PII O1 9440 10.161 5.470 19.357 0.2534 0.4817 0.5875 + 413PII CD1 9441 10.159 5.454 19.644 0.7998 0.3448 -0.4794 + 413PII OE1 9442 10.232 5.547 19.687 0.1933 0.7929 -0.4299 + 413PII OE2 9443 10.201 5.335 19.637 -0.3357 -0.0166 -1.0777 + 413PII N2 9444 10.023 5.580 19.483 -0.5306 -0.4623 0.1630 + 413PII HN2 9445 9.966 5.660 19.499 2.6382 1.7516 0.4406 + 413PII CA2 9446 10.021 5.481 19.586 0.3039 -0.2176 0.4088 + 413PII HA2 9447 9.963 5.391 19.557 -0.0562 0.2830 -0.4198 + 413PII CB2 9448 9.922 5.527 19.694 -1.0765 -0.3094 -0.8356 + 413PII HB11 9449 9.969 5.627 19.711 2.4639 -1.3508 -4.3655 + 413PII HB21 9450 9.825 5.550 19.646 -1.1468 -0.8134 -0.9194 + 413PII CG1 9451 9.916 5.418 19.801 -0.3839 0.0242 -0.4380 + 413PII HG11 9452 10.013 5.405 19.854 -0.7771 3.9132 1.2362 + 413PII HG21 9453 9.890 5.322 19.751 -1.3736 2.2427 -4.2379 + 413PII C2 9454 9.807 5.455 19.895 0.0343 0.2976 -0.0663 + 413PII O2 9455 9.694 5.405 19.895 0.1184 0.1186 -0.2711 + 413PII N3 9456 9.845 5.547 19.986 0.3001 0.4959 -0.3598 + 413PII HN3 9457 9.939 5.578 19.995 0.6498 -1.4258 2.6190 + 413PII CA3 9458 9.761 5.603 20.087 0.0662 -0.5780 0.0426 + 413PII HA3 9459 9.665 5.604 20.038 -2.2495 -2.9095 4.4027 + 413PII CB3 9460 9.796 5.743 20.141 0.2706 -0.5129 -0.2791 + 413PII HB13 9461 9.717 5.799 20.195 0.2557 0.6355 -1.4645 + 413PII HB23 9462 9.797 5.792 20.042 3.3791 0.3039 0.1417 + 413PII CG2 9463 9.931 5.748 20.214 0.0616 -0.0594 0.0922 + 413PII HG12 9464 9.911 5.724 20.320 2.9228 1.3276 0.9213 + 413PII HG22 9465 10.006 5.675 20.175 -2.3020 -1.2420 -2.3400 + 413PII CD2 9466 9.997 5.885 20.203 0.4137 -0.2301 -0.0011 + 413PII HD12 9467 9.941 5.963 20.260 -3.4707 1.0635 -5.5726 + 413PII HD22 9468 9.987 5.915 20.097 2.3170 0.4433 -0.0002 + 413PII CE 9469 10.148 5.889 20.225 0.3454 -0.1419 0.4234 + 413PII HE1 9470 10.162 5.832 20.320 -2.0405 0.1171 0.9348 + 413PII HE2 9471 10.208 5.837 20.147 -1.4443 -1.1953 -0.2492 + 413PII NZ 9472 10.202 6.026 20.230 -1.0438 0.4201 -0.0493 + 413PII HZ1 9473 10.305 6.030 20.239 -0.7923 -3.4030 -1.2836 + 413PII HZ2 9474 10.174 6.072 20.320 -3.8549 -0.9536 -0.2289 + 413PII HZ3 9475 10.171 6.077 20.145 0.5303 1.6395 0.0799 + 413PII C4 9476 9.744 5.517 20.208 -0.7212 -0.0117 0.3189 + 413PII O4 9477 9.646 5.520 20.281 -0.9305 -0.5759 0.0832 + 413PII N4 9478 9.840 5.423 20.220 -0.6051 0.0974 0.2316 + 413PII HN4 9479 9.930 5.424 20.178 -0.2576 1.5184 1.0031 + 413PII CA4 9480 9.842 5.301 20.296 0.0880 0.4603 0.7924 + 413PII HA4 9481 9.901 5.318 20.385 2.5149 -3.8070 -0.0014 + 413PII CB4 9482 9.917 5.192 20.218 -0.7251 0.5886 -0.1460 + 413PII HB14 9483 9.875 5.166 20.118 -2.6241 0.3871 0.6982 + 413PII HB24 9484 9.943 5.103 20.279 -0.2161 -1.1667 -2.8613 + 413PII HB34 9485 10.011 5.249 20.206 -3.5959 5.6877 1.4563 + 413PII C5 9486 9.720 5.244 20.359 -0.3243 0.2353 -0.1624 + 413PII O5 9487 9.694 5.270 20.477 -1.1844 -0.0061 -0.3109 + 413PII N5 9488 9.624 5.177 20.294 0.2492 -0.5062 -0.2445 + 413PII HN5 9489 9.549 5.147 20.353 0.0658 2.8452 1.2274 + 413PII CA5 9490 9.601 5.155 20.155 -0.1833 0.1934 -0.2845 + 413PII HA5 9491 9.684 5.160 20.086 -0.7474 0.7125 -0.9108 + 413PII CB5 9492 9.495 5.260 20.118 -0.3803 0.0029 -0.2830 + 413PII HB15 9493 9.551 5.353 20.090 -3.0884 1.6442 -0.2966 + 413PII HB25 9494 9.449 5.227 20.022 1.2861 -2.2839 -0.3079 + 413PII HB35 9495 9.416 5.270 20.195 -1.5720 -1.4396 -1.3100 + 413PII C6 9496 9.552 5.011 20.139 0.1041 0.0649 0.0405 + 413PII OT1 9497 9.443 4.973 20.188 0.1642 -0.7104 -0.4244 + 413PII OT2 9498 9.630 4.924 20.092 -0.2474 0.2218 -0.8400 + 414POPE N 9499 11.345 7.449 18.769 -0.1326 0.0116 0.3985 + 414POPE HN1 9500 11.340 7.379 18.692 -0.4840 -0.0992 0.5246 + 414POPE HN2 9501 11.287 7.533 18.748 -0.5819 -0.7583 -1.4558 + 414POPE HN3 9502 11.301 7.404 18.851 0.3050 -0.2191 0.5125 + 414POPE C12 9503 11.480 7.506 18.807 0.0890 -0.1191 -0.1920 + 414POPE H12A 9504 11.542 7.495 18.715 2.5355 1.6676 1.2588 + 414POPE H12B 9505 11.478 7.616 18.823 -0.9480 -0.3101 0.9735 + 414POPE C11 9506 11.552 7.433 18.920 0.3604 -0.0079 -0.2868 + 414POPE H11A 9507 11.489 7.432 19.012 -1.0675 -0.7552 -1.2755 + 414POPE H11B 9508 11.646 7.482 18.953 -0.3616 0.1633 1.5705 + 414POPE P 9509 11.653 7.183 18.961 0.2056 -0.3312 0.3260 + 414POPE O13 9510 11.549 7.127 19.051 -0.2055 -0.1256 -0.0378 + 414POPE O14 9511 11.779 7.231 19.022 0.0067 -0.1386 0.5785 + 414POPE O11 9512 11.687 7.065 18.858 -0.3778 0.0331 -0.2879 + 414POPE O12 9513 11.580 7.299 18.879 -0.3104 -0.4319 0.6276 + 414POPE C1 9514 11.667 7.076 18.716 0.1143 0.6425 -0.3130 + 414POPE HA 9515 11.746 7.016 18.667 0.1979 -0.0497 0.6534 + 414POPE HB 9516 11.675 7.181 18.681 0.1368 0.7008 -0.1448 + 414POPE C2 9517 11.530 7.017 18.677 0.3959 -0.0289 -0.2767 + 414POPE HS 9518 11.469 7.052 18.763 0.1899 0.9464 -0.8236 + 414POPE O21 9519 11.529 6.874 18.664 0.2649 -0.1058 0.5312 + 414POPE C21 9520 11.432 6.813 18.733 -0.0387 -0.3576 -0.1144 + 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C3861971 9.821 -0.444 15.764 -0.1257 -0.2558 0.0387 + 833POPE H8X61972 9.854 -0.345 15.728 0.6856 -1.7574 -3.3005 + 833POPE H8Y61973 9.793 -0.497 15.671 0.0852 -1.7377 0.8150 + 833POPE C3961974 9.920 -0.512 15.858 0.3091 0.0870 -0.1873 + 833POPE H9X61975 9.852 -0.599 15.873 -0.2168 0.5163 -0.0639 + 833POPE H9Y61976 10.012 -0.539 15.802 -0.1517 1.5912 -1.6633 + 833POPE C31061977 9.953 -0.436 15.987 -0.5981 0.3236 -0.0948 + 833POPE H10X61978 9.855 -0.430 16.040 -2.1756 2.1283 -3.1588 + 833POPE H10Y61979 9.974 -0.329 15.967 0.3456 0.0156 -0.7811 + 833POPE C31161980 10.057 -0.512 16.069 -0.4974 0.1750 -0.3747 + 833POPE H11X61981 10.085 -0.455 16.161 -2.1221 -0.2530 0.3801 + 833POPE H11Y61982 10.146 -0.536 16.006 -0.0454 -4.1093 1.8513 + 833POPE C31261983 10.004 -0.652 16.097 -0.1076 -0.0071 -0.5584 + 833POPE H12X61984 9.895 -0.642 16.114 -0.3244 -1.1910 -1.2025 + 833POPE H12Y61985 9.991 -0.715 16.006 1.4428 -0.9529 -0.1290 + 833POPE C31361986 10.051 -0.714 16.229 -0.0074 0.8683 -0.1784 + 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19.158 -0.0807 -0.0174 0.2511 + 1091CDL2 OP33 89 10.040 2.380 19.284 -0.4114 -0.2461 0.4613 + 1091CDL2 OP34 90 9.904 2.367 19.075 -0.1367 0.1874 0.4635 + 1091CDL2 OP31 91 9.954 2.160 19.186 0.4433 -0.2873 -0.0889 + 1091CDL2 OP32 92 10.146 2.288 19.075 -0.4403 0.2507 -0.3896 + 1091CDL2 C31 93 10.164 2.192 18.970 -0.0821 0.0219 -0.1244 + 1091CDL2 H31J 94 10.099 2.103 18.985 0.5887 -0.3931 0.3328 + 1091CDL2 H31K 95 10.268 2.155 18.961 0.1591 0.5710 0.3940 + 1091CDL2 C2 96 10.005 1.941 19.296 0.0713 -0.6564 0.4337 + 1091CDL2 HG22 97 9.897 1.923 19.318 0.5440 -2.1365 1.5638 + 1091CDL2 OG12 98 10.091 1.899 19.401 -0.0287 -0.1838 0.6947 + 1091CDL2 HO12 99 10.125 1.812 19.381 1.8548 0.5368 0.7582 + 1091CDL2 C1 100 10.053 1.877 19.164 0.0225 0.1932 0.0010 + 1091CDL2 HG11 101 10.160 1.902 19.148 -0.1609 -0.1820 -1.8466 + 1091CDL2 HG12 102 9.999 1.919 19.076 -1.3624 0.6396 1.0646 + 1091CDL2 P1 103 10.143 1.641 19.204 0.1563 -0.1140 0.2456 + 1091CDL2 OP13 104 10.198 1.658 19.340 -0.0919 0.0896 0.3101 + 1091CDL2 OP14 105 10.088 1.506 19.175 -0.0982 0.1844 -0.6767 + 1091CDL2 OP11 106 10.020 1.739 19.176 0.3633 0.1253 0.1665 + 1091CDL2 OP12 107 10.251 1.694 19.098 0.0582 0.0329 0.2084 + 1091CDL2 C11 108 10.232 1.663 18.960 -0.0415 -0.0016 0.2406 + 1091CDL2 H11J 109 10.259 1.557 18.942 1.4778 0.2428 1.0243 + 1091CDL2 H11K 110 10.125 1.676 18.934 -0.1320 -1.6110 -0.2124 + 1091CDL2 C12 111 10.320 1.757 18.875 -0.3463 0.1911 0.1199 + 1091CDL2 H12J 112 10.255 1.840 18.839 -1.1231 0.1019 1.3033 + 1091CDL2 O12 113 10.375 1.663 18.783 -0.2747 0.4409 -0.0876 + 1091CDL2 CA1 114 10.310 1.665 18.666 -0.1726 0.1359 -0.1549 + 1091CDL2 OA1 115 10.211 1.733 18.643 -0.0950 0.4302 0.3634 + 1091CDL2 CA2 116 10.371 1.572 18.563 0.2849 -0.0076 0.2631 + 1091CDL2 H2A 117 10.296 1.493 18.541 -1.0079 0.9451 1.2113 + 1091CDL2 H2B 118 10.452 1.513 18.610 1.6428 -0.2871 -2.3845 + 1091CDL2 C13 119 10.429 1.822 18.962 -0.1057 -0.1889 0.1195 + 1091CDL2 H13J 120 10.395 1.873 19.054 -3.0230 0.1869 -1.1731 + 1091CDL2 H13K 121 10.488 1.742 19.012 -0.1323 -0.3882 -0.1733 + 1091CDL2 O13 122 10.522 1.898 18.883 -0.4642 0.0705 -0.0536 + 1091CDL2 CB1 123 10.547 2.026 18.908 -0.5069 0.0612 0.0198 + 1091CDL2 OB1 124 10.506 2.092 19.003 0.6501 0.6555 0.1149 + 1091CDL2 CB2 125 10.638 2.083 18.800 -0.1600 -0.2429 0.1631 + 1091CDL2 H2D 126 10.718 2.008 18.786 0.6176 0.3712 1.2874 + 1091CDL2 H2E 127 10.691 2.174 18.837 -0.2050 -0.2297 0.1811 + 1091CDL2 C32 128 10.123 2.252 18.834 0.0962 0.0009 -0.1839 + 1091CDL2 H32J 129 10.014 2.269 18.840 0.1551 0.2858 0.1973 + 1091CDL2 O32 130 10.160 2.155 18.736 -0.0331 -0.1262 -0.0998 + 1091CDL2 CC1 131 10.073 2.146 18.635 0.2678 0.2992 -0.4227 + 1091CDL2 OC1 132 9.961 2.195 18.629 0.0011 -0.2565 -0.0401 + 1091CDL2 CC2 133 10.142 2.077 18.518 -0.1072 -1.0881 0.1753 + 1091CDL2 H2R 134 10.189 1.980 18.545 -0.0018 -0.6896 1.4442 + 1091CDL2 H2S 135 10.226 2.143 18.487 1.2313 -0.7013 4.4990 + 1091CDL2 C33 136 10.192 2.388 18.814 -0.0451 0.1551 0.4046 + 1091CDL2 H33J 137 10.144 2.463 18.880 0.1214 -0.4431 1.2093 + 1091CDL2 H33K 138 10.303 2.382 18.819 -0.2451 -1.9688 2.2377 + 1091CDL2 O33 139 10.169 2.432 18.680 -0.3947 -0.1462 0.3573 + 1091CDL2 CD1 140 10.079 2.524 18.647 -0.2427 -0.1087 0.0641 + 1091CDL2 OD1 141 10.005 2.587 18.720 -0.3241 0.1450 -0.2362 + 1091CDL2 CD2 142 10.092 2.556 18.498 0.1186 0.1871 0.1580 + 1091CDL2 H2X 143 9.993 2.601 18.477 -0.4010 -0.1275 1.8784 + 1091CDL2 H2Y 144 10.167 2.633 18.472 -1.0677 1.1105 -0.5176 + 1091CDL2 CA3 145 10.414 1.649 18.437 -0.6246 -0.0387 -0.0855 + 1091CDL2 H3A 146 10.465 1.743 18.468 0.4422 0.4728 -3.3816 + 1091CDL2 H3B 147 10.325 1.691 18.386 0.3371 1.2460 -0.6911 + 1091CDL2 CA4 148 10.491 1.564 18.337 0.2983 0.0999 0.5299 + 1091CDL2 H4A 149 10.571 1.509 18.391 -1.7244 -2.7971 0.5606 + 1091CDL2 H4B 150 10.428 1.495 18.277 0.8047 1.0904 -1.1645 + 1091CDL2 CA5 151 10.571 1.657 18.245 0.0668 -0.1969 0.0023 + 1091CDL2 H5A 152 10.502 1.740 18.218 0.4148 0.0397 -0.1529 + 1091CDL2 H5B 153 10.649 1.704 18.310 0.1066 0.2288 -0.3528 + 1091CDL2 CA6 154 10.627 1.592 18.119 0.1017 0.0773 -0.1163 + 1091CDL2 H6A 155 10.544 1.560 18.053 -0.2520 1.6898 -0.4610 + 1091CDL2 H6B 156 10.690 1.668 18.067 2.7108 -2.1147 -0.1908 + 1091CDL2 CA7 157 10.721 1.475 18.147 -0.4201 -0.2303 0.3462 + 1091CDL2 H7A 158 10.797 1.511 18.220 0.5436 0.1027 -0.8182 + 1091CDL2 H7B 159 10.663 1.393 18.194 -0.0254 0.0897 1.3849 + 1091CDL2 CA8 160 10.803 1.420 18.030 -0.3670 0.1856 0.1673 + 1091CDL2 H8A 161 10.877 1.344 18.062 1.0419 1.1606 -0.7143 + 1091CDL2 H8B 162 10.861 1.509 17.997 1.0415 0.1283 2.4948 + 1091CDL2 CA9 163 10.722 1.366 17.915 -0.0606 -0.7632 0.4052 + 1091CDL2 H9A 164 10.616 1.358 17.945 -0.9848 0.0006 -2.6866 + 1091CDL2 CA10 165 10.765 1.320 17.797 -0.1579 0.4366 -0.0993 + 1091CDL2 H10A 166 10.694 1.290 17.720 0.3419 -2.1343 0.4358 + 1091CDL2 CA11 167 10.908 1.312 17.750 -0.2307 0.3882 -0.3283 + 1091CDL2 H11A 168 10.931 1.221 17.690 -1.1380 0.2120 -0.4167 + 1091CDL2 H11B 169 10.975 1.315 17.839 0.5762 -1.3767 -0.8971 + 1091CDL2 CA12 170 10.954 1.432 17.667 -0.0964 0.2850 -0.4031 + 1091CDL2 H12A 171 10.957 1.532 17.714 0.4536 0.5424 -0.9918 + 1091CDL2 H12B 172 11.059 1.410 17.637 -0.5211 -2.0942 -0.1985 + 1091CDL2 CA13 173 10.881 1.442 17.533 -0.0829 0.6949 -0.3927 + 1091CDL2 H13A 174 10.891 1.351 17.471 2.4231 -0.2513 1.3870 + 1091CDL2 H13B 175 10.775 1.468 17.557 -0.3274 -1.0272 0.3647 + 1091CDL2 CA14 176 10.933 1.565 17.459 0.4581 0.8263 0.2096 + 1091CDL2 H14A 177 10.934 1.653 17.526 -2.3796 -0.7360 2.2948 + 1091CDL2 H14B 178 10.859 1.602 17.384 0.0677 0.1063 0.2369 + 1091CDL2 CA15 179 11.071 1.542 17.396 0.1034 0.0758 -0.2854 + 1091CDL2 H15A 180 11.131 1.471 17.457 1.8994 2.1351 0.3213 + 1091CDL2 H15B 181 11.039 1.495 17.300 2.1343 -2.1635 0.1471 + 1091CDL2 CA16 182 11.147 1.670 17.364 -0.2871 0.4667 0.3409 + 1091CDL2 H16A 183 11.200 1.711 17.453 -1.9756 0.0893 1.5338 + 1091CDL2 H16B 184 11.077 1.755 17.346 -0.2403 -0.0181 -2.2192 + 1091CDL2 CA17 185 11.258 1.651 17.261 -0.0724 0.5775 0.5635 + 1091CDL2 H17A 186 11.322 1.741 17.275 1.1711 -0.4261 1.2487 + 1091CDL2 H17B 187 11.208 1.651 17.161 1.4199 0.9162 -0.1753 + 1091CDL2 CA18 188 11.349 1.529 17.267 -0.2336 0.4008 -0.3079 + 1091CDL2 H18A 189 11.300 1.430 17.270 -3.4601 2.0080 0.1183 + 1091CDL2 H18B 190 11.405 1.544 17.362 0.0267 -0.7307 -0.2754 + 1091CDL2 H18C 191 11.423 1.538 17.185 0.1193 -3.1991 -0.3972 + 1091CDL2 CB3 192 10.567 2.106 18.666 0.0093 -0.0839 0.0867 + 1091CDL2 H3D 193 10.533 2.012 18.617 0.5093 -0.5307 0.6008 + 1091CDL2 H3E 194 10.478 2.167 18.691 -0.2973 -0.5119 0.0384 + 1091CDL2 CB4 195 10.649 2.182 18.562 0.2308 -0.4700 -0.0214 + 1091CDL2 H4D 196 10.693 2.276 18.601 -2.4331 0.8303 -0.1238 + 1091CDL2 H4E 197 10.735 2.119 18.534 0.9735 0.0812 1.0364 + 1091CDL2 CB5 198 10.551 2.214 18.449 0.0009 -0.7962 0.0941 + 1091CDL2 H5D 199 10.480 2.291 18.487 -0.0774 -0.5871 -0.4683 + 1091CDL2 H5E 200 10.494 2.120 18.433 0.2668 -0.1388 -4.8157 + 1091CDL2 CB6 201 10.604 2.260 18.313 -0.5370 0.7720 0.4003 + 1091CDL2 H6D 202 10.699 2.207 18.289 -0.7065 1.2511 -1.3296 + 1091CDL2 H6E 203 10.633 2.367 18.310 2.1771 0.0322 -0.4290 + 1091CDL2 CB7 204 10.490 2.230 18.215 -0.1043 0.3233 0.0370 + 1091CDL2 H7D 205 10.413 2.174 18.271 -0.6398 0.2221 -0.8019 + 1091CDL2 H7E 206 10.443 2.325 18.184 -3.4051 -1.4395 -0.3840 + 1091CDL2 CB8 207 10.527 2.153 18.088 -0.0167 0.0133 0.2567 + 1091CDL2 H8D 208 10.430 2.132 18.038 0.2082 0.0146 -0.1783 + 1091CDL2 H8E 209 10.573 2.054 18.111 0.6599 0.1192 -0.6453 + 1091CDL2 CB9 210 10.612 2.230 17.991 -0.1412 0.1046 0.2126 + 1091CDL2 H9D 211 10.573 2.330 17.968 -1.1159 -0.8299 -2.2221 + 1091CDL2 CB10 212 10.729 2.199 17.935 -0.1849 -0.2018 0.2891 + 1091CDL2 H10D 213 10.782 2.103 17.947 -1.0534 -0.7883 -0.5678 + 1091CDL2 CB11 214 10.800 2.311 17.864 -0.3905 0.0226 0.4352 + 1091CDL2 H11D 215 10.908 2.312 17.893 -0.7018 0.0105 1.5767 + 1091CDL2 H11E 216 10.763 2.412 17.891 0.3219 -0.1335 1.9907 + 1091CDL2 CB12 217 10.786 2.290 17.713 0.0066 -0.3301 0.4409 + 1091CDL2 H12D 218 10.679 2.301 17.687 0.5569 0.4642 -1.5068 + 1091CDL2 H12E 219 10.809 2.184 17.687 3.9110 0.0301 2.3243 + 1091CDL2 CB13 220 10.874 2.384 17.630 -0.0523 -0.3151 0.4117 + 1091CDL2 H13D 221 10.980 2.350 17.629 0.3013 0.6931 2.2689 + 1091CDL2 H13E 222 10.850 2.360 17.524 -0.2294 -1.6478 0.7592 + 1091CDL2 CB14 223 10.861 2.535 17.650 -0.3276 -0.3395 0.4217 + 1091CDL2 H14D 224 10.938 2.583 17.586 -0.4807 0.6745 0.9793 + 1091CDL2 H14E 225 10.884 2.563 17.756 0.4253 -3.5135 1.1159 + 1091CDL2 CB15 226 10.730 2.606 17.614 -0.1999 0.0997 0.7902 + 1091CDL2 H15D 227 10.745 2.715 17.631 0.9867 0.0558 0.0585 + 1091CDL2 H15E 228 10.652 2.580 17.688 -0.2478 0.0374 0.7230 + 1091CDL2 CB16 229 10.668 2.578 17.477 0.8941 0.5603 0.1942 + 1091CDL2 H16D 230 10.576 2.641 17.472 1.0787 0.6908 -1.4220 + 1091CDL2 H16E 231 10.633 2.472 17.479 1.1397 0.4696 -0.4831 + 1091CDL2 CB17 232 10.753 2.597 17.351 0.0511 0.4644 -0.3846 + 1091CDL2 H17D 233 10.763 2.706 17.330 2.2246 0.3533 0.1107 + 1091CDL2 H17E 234 10.859 2.566 17.363 -0.1751 -0.3655 -0.5533 + 1091CDL2 CB18 235 10.694 2.530 17.228 -0.6481 0.5241 -0.0813 + 1091CDL2 H18D 236 10.756 2.525 17.136 -0.8486 0.5104 -0.2217 + 1091CDL2 H18E 237 10.597 2.578 17.203 -1.4321 0.2842 2.4381 + 1091CDL2 H18F 238 10.672 2.423 17.251 1.9614 -0.4195 -1.8491 + 1091CDL2 CC3 239 10.054 2.059 18.395 -0.0857 -0.1503 0.0019 + 1091CDL2 H3R 240 10.022 2.158 18.356 0.3538 0.2229 0.5951 + 1091CDL2 H3S 241 9.959 2.005 18.417 -0.5948 1.0748 0.8051 + 1091CDL2 CC4 242 10.126 1.994 18.277 -0.0164 0.0561 -0.0671 + 1091CDL2 H4R 243 10.226 2.040 18.264 0.2019 -0.4423 -0.1633 + 1091CDL2 H4S 244 10.124 1.884 18.296 -0.8212 -0.1342 -1.2227 + 1091CDL2 CC5 245 10.058 2.016 18.141 -0.1522 -0.1259 -0.0204 + 1091CDL2 H5R 246 9.970 1.949 18.137 -0.5104 0.3091 0.4384 + 1091CDL2 H5S 247 10.016 2.119 18.142 -1.0404 -0.5003 0.3163 + 1091CDL2 CC6 248 10.143 2.000 18.015 -0.5360 -0.0160 -0.3069 + 1091CDL2 H6R 249 10.234 2.063 18.030 0.3617 -0.9431 -1.8022 + 1091CDL2 H6S 250 10.078 2.050 17.941 -2.0137 0.7322 1.5020 + 1091CDL2 CC7 251 10.174 1.855 17.977 0.6046 0.2161 -0.2715 + 1091CDL2 H7R 252 10.243 1.853 17.890 0.6218 0.7079 -0.2876 + 1091CDL2 H7S 253 10.230 1.804 18.058 -1.1957 -0.1386 0.7494 + 1091CDL2 CC8 254 10.042 1.785 17.943 0.2918 0.7754 -0.2173 + 1091CDL2 H8R 255 9.979 1.775 18.034 0.6836 -1.8347 -0.2397 + 1091CDL2 H8S 256 9.988 1.857 17.877 1.4406 1.2375 -0.6533 + 1091CDL2 CC9 257 10.065 1.657 17.868 -0.3294 0.4903 0.0899 + 1091CDL2 H9R 258 10.088 1.569 17.930 -2.9646 0.1928 0.6419 + 1091CDL2 CC10 259 10.066 1.643 17.735 -0.1107 -0.0269 0.1468 + 1091CDL2 H10R 260 10.103 1.548 17.694 -0.9069 0.7708 -2.4001 + 1091CDL2 CC11 261 10.046 1.744 17.625 0.2372 -0.1095 0.0140 + 1091CDL2 H11R 262 10.006 1.840 17.663 1.2704 1.2428 -2.3967 + 1091CDL2 H11S 263 10.146 1.764 17.582 0.4690 -2.5206 -0.6059 + 1091CDL2 CC12 264 9.957 1.688 17.513 0.3242 0.3164 -0.2748 + 1091CDL2 H12R 265 9.863 1.667 17.567 -0.0377 -1.0056 -1.4277 + 1091CDL2 H12S 266 9.939 1.768 17.438 -1.4861 -0.0683 -0.2294 + 1091CDL2 CC13 267 9.993 1.561 17.435 0.0241 -0.1838 0.4172 + 1091CDL2 H13R 268 10.012 1.482 17.511 1.8022 1.3226 1.5463 + 1091CDL2 H13S 269 10.074 1.585 17.363 0.6030 1.4370 1.5874 + 1091CDL2 CC14 270 9.875 1.514 17.350 0.1990 0.8007 -0.3690 + 1091CDL2 H14R 271 9.889 1.414 17.305 -2.2297 0.7307 -0.9830 + 1091CDL2 H14S 272 9.785 1.518 17.415 0.9375 0.1112 0.6944 + 1091CDL2 CC15 273 9.858 1.606 17.228 -0.1764 0.8332 -0.2913 + 1091CDL2 H15R 274 9.837 1.710 17.262 1.6828 0.8768 0.7291 + 1091CDL2 H15S 275 9.957 1.623 17.182 0.7639 -0.6531 1.1449 + 1091CDL2 CC16 276 9.759 1.566 17.118 0.2743 -0.6210 -0.1669 + 1091CDL2 H16R 277 9.662 1.532 17.158 -1.7942 1.0841 -3.7340 + 1091CDL2 H16S 278 9.807 1.491 17.052 0.2352 -0.5087 -0.3221 + 1091CDL2 CC17 279 9.727 1.679 17.020 -0.8474 0.0332 0.9524 + 1091CDL2 H17R 280 9.673 1.760 17.073 -0.8205 1.3613 -1.0432 + 1091CDL2 H17S 281 9.824 1.710 16.976 -2.5629 0.7904 -2.3672 + 1091CDL2 CC18 282 9.635 1.619 16.914 -0.3265 -0.1909 0.6279 + 1091CDL2 H18R 283 9.658 1.682 16.825 -1.7187 1.8423 1.7014 + 1091CDL2 H18S 284 9.528 1.624 16.942 0.0380 -1.0594 2.1900 + 1091CDL2 H18T 285 9.651 1.511 16.891 -0.7935 -0.4166 1.3698 + 1091CDL2 CD3 286 10.109 2.428 18.416 0.3795 0.4500 -0.1999 + 1091CDL2 H3X 287 10.023 2.370 18.455 -0.1621 2.6653 1.9219 + 1091CDL2 H3Y 288 10.203 2.380 18.449 0.2370 -0.2811 -0.8457 + 1091CDL2 CD4 289 10.100 2.446 18.264 -0.4620 0.2665 -0.1821 + 1091CDL2 H4X 290 10.004 2.491 18.231 -0.7352 -0.2188 -0.0243 + 1091CDL2 H4Y 291 10.114 2.343 18.224 2.1370 -0.0138 1.4155 + 1091CDL2 CD5 292 10.213 2.533 18.208 -0.0518 -0.3952 -0.3742 + 1091CDL2 H5X 293 10.310 2.513 18.258 0.3617 -0.3679 -1.1685 + 1091CDL2 H5Y 294 10.198 2.642 18.220 -0.1020 -0.2923 -1.3625 + 1091CDL2 CD6 295 10.252 2.503 18.063 -0.1670 -0.3175 -0.4354 + 1091CDL2 H6X 296 10.261 2.394 18.042 -2.1953 -0.4055 -0.8582 + 1091CDL2 H6Y 297 10.173 2.544 17.997 -1.0372 -2.0101 -0.4427 + 1091CDL2 CD7 298 10.375 2.579 18.011 -0.0163 -0.0218 0.3644 + 1091CDL2 H7X 299 10.476 2.544 18.041 1.1438 0.4825 -2.9037 + 1091CDL2 H7Y 300 10.362 2.679 18.056 2.0714 0.2792 0.2598 + 1091CDL2 CD8 301 10.377 2.575 17.858 -0.1467 -0.1711 0.3587 + 1091CDL2 H8X 302 10.277 2.602 17.817 0.7484 -0.1681 -1.8613 + 1091CDL2 H8Y 303 10.447 2.651 17.817 -0.6387 0.6534 1.0338 + 1091CDL2 CD9 304 10.425 2.445 17.799 0.4392 -0.0147 0.5029 + 1091CDL2 H9X 305 10.534 2.436 17.790 0.4498 1.6818 -1.4614 + 1091CDL2 CD10 306 10.351 2.350 17.740 0.0317 0.5875 0.0247 + 1091CDL2 H10X 307 10.244 2.372 17.728 0.2292 0.8852 -1.1346 + 1091CDL2 CD11 308 10.402 2.229 17.669 0.0741 -0.0554 1.1579 + 1091CDL2 H11X 309 10.469 2.257 17.585 0.6124 1.4126 2.0653 + 1091CDL2 H11Y 310 10.458 2.171 17.746 -0.0740 0.8942 1.9715 + 1091CDL2 CD12 311 10.291 2.137 17.618 -0.0785 0.6088 0.2894 + 1091CDL2 H12X 312 10.220 2.110 17.699 -0.4897 2.2257 0.4643 + 1091CDL2 H12Y 313 10.234 2.194 17.542 -1.2169 0.7755 1.2717 + 1091CDL2 CD13 314 10.348 2.001 17.577 -0.4181 0.5318 0.0462 + 1091CDL2 H13X 315 10.271 1.921 17.580 1.0008 -0.8085 1.4119 + 1091CDL2 H13Y 316 10.425 1.962 17.648 -0.4688 -0.5835 -0.4978 + 1091CDL2 CD14 317 10.398 1.998 17.432 0.2876 0.5837 0.2970 + 1091CDL2 H14X 318 10.466 2.085 17.415 1.1408 -0.1151 0.1087 + 1091CDL2 H14Y 319 10.314 2.024 17.365 0.3400 -1.0221 -0.3757 + 1091CDL2 CD15 320 10.454 1.864 17.385 -0.6207 0.2908 0.0235 + 1091CDL2 H15X 321 10.515 1.879 17.293 -1.1681 1.6780 -0.1125 + 1091CDL2 H15Y 322 10.527 1.834 17.463 0.6726 -0.3221 -1.4140 + 1091CDL2 CD16 323 10.357 1.750 17.356 -0.1918 0.0070 -0.3213 + 1091CDL2 H16X 324 10.288 1.717 17.437 0.4898 -1.5520 -0.3678 + 1091CDL2 H16Y 325 10.295 1.791 17.273 -0.8121 2.0092 1.1105 + 1091CDL2 CD17 326 10.427 1.629 17.295 0.1624 0.3137 -0.5139 + 1091CDL2 H17X 327 10.499 1.583 17.366 0.6550 -0.5785 -1.5832 + 1091CDL2 H17Y 328 10.482 1.662 17.204 -0.6113 0.4088 -0.9415 + 1091CDL2 CD18 329 10.333 1.518 17.250 -0.2556 0.6645 -0.5054 + 1091CDL2 H18X 330 10.392 1.431 17.213 1.8248 1.2188 1.4423 + 1091CDL2 H18Y 331 10.271 1.541 17.161 0.9728 -0.1221 -1.5553 + 1091CDL2 H18Z 332 10.262 1.481 17.328 -2.5744 0.4508 -2.6963 + 1092CDL2 C3 333 4.755 3.282 17.160 -0.4255 0.4457 -0.1127 + 1092CDL2 HG31 334 4.693 3.375 17.156 1.0365 1.3651 -1.2895 + 1092CDL2 HG32 335 4.848 3.295 17.102 -0.0934 0.7418 0.4746 + 1092CDL2 P3 336 4.562 3.193 17.009 0.0732 0.0132 -0.3170 + 1092CDL2 OP33 337 4.497 3.064 16.975 -0.0858 -0.1389 0.5615 + 1092CDL2 OP34 338 4.471 3.289 17.075 0.6760 0.0098 0.5231 + 1092CDL2 OP31 339 4.681 3.169 17.114 -0.0312 0.2036 -0.1485 + 1092CDL2 OP32 340 4.627 3.274 16.888 -0.0536 0.2894 -0.1927 + 1092CDL2 C31 341 4.742 3.213 16.829 0.4522 0.6980 0.3547 + 1092CDL2 H31J 342 4.821 3.290 16.842 3.3451 -1.9952 -1.2969 + 1092CDL2 H31K 343 4.768 3.121 16.887 -1.4778 0.7859 1.3567 + 1092CDL2 C2 344 4.792 3.258 17.308 -0.1484 -0.2120 -0.2906 + 1092CDL2 HG22 345 4.852 3.164 17.308 -1.7632 -1.2620 -1.7582 + 1092CDL2 OG12 346 4.682 3.224 17.391 0.5715 -0.0375 0.7151 + 1092CDL2 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0.5260 0.0598 -0.5172 + 1092CDL2 CA2 364 5.460 3.488 16.696 0.4199 -0.0546 -0.0440 + 1092CDL2 H2A 365 5.497 3.587 16.661 -0.2318 -0.0918 -0.8490 + 1092CDL2 H2B 366 5.411 3.451 16.603 -0.2098 0.7193 -0.0257 + 1092CDL2 C13 367 5.086 3.498 16.922 -0.3516 0.3556 0.1934 + 1092CDL2 H13J 368 5.146 3.557 16.994 -0.2774 0.1153 0.3340 + 1092CDL2 H13K 369 4.987 3.474 16.968 0.4705 0.3223 1.9367 + 1092CDL2 O13 370 5.070 3.581 16.807 0.5837 -0.1019 -0.2583 + 1092CDL2 CB1 371 4.988 3.543 16.709 -0.3404 -0.0669 0.5203 + 1092CDL2 OB1 372 4.927 3.438 16.698 0.3507 -0.3866 -0.2495 + 1092CDL2 CB2 373 5.001 3.646 16.598 0.4606 -0.1501 0.5302 + 1092CDL2 H2D 374 4.985 3.743 16.651 -1.0909 0.1850 -0.5494 + 1092CDL2 H2E 375 4.917 3.626 16.528 0.4675 -1.5252 0.9098 + 1092CDL2 C32 376 4.715 3.172 16.684 0.1547 -0.1031 0.6370 + 1092CDL2 H32J 377 4.679 3.268 16.641 0.4741 -0.1369 0.2920 + 1092CDL2 O32 378 4.836 3.157 16.610 -0.5986 -0.5120 -0.5305 + 1092CDL2 CC1 379 4.914 3.050 16.627 0.0207 0.0136 -0.0137 + 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14.721 10.965 16.169 1.0057 -0.8507 0.3205 + 1096CDL2 CB3 1432 14.426 10.495 17.542 0.0722 -0.2214 0.3222 + 1096CDL2 H3D 1433 14.365 10.568 17.599 0.2999 0.5320 -0.3931 + 1096CDL2 H3E 1434 14.373 10.400 17.562 -0.2713 0.5691 3.2824 + 1096CDL2 CB4 1435 14.420 10.526 17.393 0.3000 -0.3303 0.2690 + 1096CDL2 H4D 1436 14.489 10.449 17.353 0.3933 0.2943 -0.7978 + 1096CDL2 H4E 1437 14.467 10.623 17.368 -0.9185 -0.3369 -2.2082 + 1096CDL2 CB5 1438 14.285 10.493 17.327 0.2848 0.3662 -0.0303 + 1096CDL2 H5D 1439 14.267 10.386 17.354 -1.2194 0.4604 -0.6758 + 1096CDL2 H5E 1440 14.200 10.533 17.386 -0.8015 -2.1289 0.0941 + 1096CDL2 CB6 1441 14.262 10.530 17.181 0.1853 0.5943 0.0240 + 1096CDL2 H6D 1442 14.357 10.521 17.124 -0.1126 3.0422 -0.8575 + 1096CDL2 H6E 1443 14.207 10.448 17.128 -0.2867 -0.9053 2.8353 + 1096CDL2 CB7 1444 14.204 10.669 17.155 -0.7631 0.1450 -0.2318 + 1096CDL2 H7D 1445 14.120 10.645 17.086 0.6215 0.7840 -2.1541 + 1096CDL2 H7E 1446 14.170 10.711 17.251 0.5735 1.7478 -0.4614 + 1096CDL2 CB8 1447 14.298 10.773 17.094 -0.0723 -0.2490 0.1811 + 1096CDL2 H8D 1448 14.357 10.706 17.027 -2.1017 -0.9393 -0.9114 + 1096CDL2 H8E 1449 14.239 10.845 17.034 -1.1241 -1.4090 -0.1834 + 1096CDL2 CB9 1450 14.381 10.843 17.198 0.0740 -0.2052 0.0393 + 1096CDL2 H9D 1451 14.324 10.883 17.283 -0.5490 2.2851 -1.5129 + 1096CDL2 CB10 1452 14.496 10.908 17.175 0.0814 -0.2179 0.0280 + 1096CDL2 H10D 1453 14.534 10.962 17.263 -4.2464 1.8172 0.6502 + 1096CDL2 CB11 1454 14.591 10.908 17.058 0.3942 0.4591 0.2917 + 1096CDL2 H11D 1455 14.552 10.838 16.981 -1.2319 -2.4015 3.6810 + 1096CDL2 H11E 1456 14.695 10.883 17.086 0.9524 -1.6682 -3.6132 + 1096CDL2 CB12 1457 14.586 11.040 16.980 1.0633 0.3477 0.0740 + 1096CDL2 H12D 1458 14.480 11.058 16.953 0.8202 -2.7190 -1.1450 + 1096CDL2 H12E 1459 14.624 11.122 17.045 -1.3146 0.4778 1.2934 + 1096CDL2 CB13 1460 14.658 11.016 16.847 0.2322 -0.6288 -0.2113 + 1096CDL2 H13D 1461 14.622 10.916 16.816 -2.0114 0.5469 -1.3889 + 1096CDL2 H13E 1462 14.765 10.993 16.870 0.5952 0.1338 -1.1752 + 1096CDL2 CB14 1463 14.642 11.123 16.739 0.2236 -0.6367 -0.2142 + 1096CDL2 H14D 1464 14.537 11.106 16.706 1.4579 -0.7150 -4.0849 + 1096CDL2 H14E 1465 14.641 11.223 16.788 1.3749 0.3113 -2.1137 + 1096CDL2 CB15 1466 14.743 11.103 16.626 0.6120 0.4184 -0.0433 + 1096CDL2 H15D 1467 14.842 11.137 16.662 -0.2734 3.2705 -0.2574 + 1096CDL2 H15E 1468 14.753 10.993 16.611 -1.3443 0.2757 -0.4085 + 1096CDL2 CB16 1469 14.693 11.172 16.499 -0.7246 0.2679 0.3888 + 1096CDL2 H16D 1470 14.597 11.125 16.467 0.7560 -0.1432 -3.4681 + 1096CDL2 H16E 1471 14.661 11.273 16.532 1.1249 0.7982 0.5185 + 1096CDL2 CB17 1472 14.795 11.181 16.386 -1.3302 -1.0911 -0.2834 + 1096CDL2 H17D 1473 14.806 11.080 16.343 -2.5007 -0.9812 -0.8594 + 1096CDL2 H17E 1474 14.895 11.211 16.425 -1.5759 3.2533 -2.8772 + 1096CDL2 CB18 1475 14.752 11.271 16.270 0.2759 -0.0227 -0.0622 + 1096CDL2 H18D 1476 14.649 11.252 16.235 -1.1072 2.1455 2.8245 + 1096CDL2 H18E 1477 14.766 11.380 16.285 -4.0181 0.7252 -1.5234 + 1096CDL2 H18F 1478 14.817 11.256 16.181 0.0617 1.6137 -0.5109 + 1096CDL2 CC3 1479 15.277 9.956 17.450 -0.4866 0.9395 0.2205 + 1096CDL2 H3R 1480 15.232 10.053 17.480 0.6700 2.0253 -1.5554 + 1096CDL2 H3S 1481 15.377 9.982 17.410 0.5602 0.5262 2.5243 + 1096CDL2 CC4 1482 15.187 9.901 17.339 0.7056 0.2820 -0.4199 + 1096CDL2 H4R 1483 15.088 9.865 17.374 0.3497 2.6351 0.9757 + 1096CDL2 H4S 1484 15.227 9.806 17.298 0.3578 0.6838 -1.6868 + 1096CDL2 CC5 1485 15.157 10.012 17.239 -0.4560 0.0085 -0.3870 + 1096CDL2 H5R 1486 15.245 10.075 17.213 0.3571 -0.3504 1.5064 + 1096CDL2 H5S 1487 15.086 10.081 17.288 0.8159 0.1556 1.2226 + 1096CDL2 CC6 1488 15.087 9.957 17.114 0.4050 0.3025 -0.9983 + 1096CDL2 H6R 1489 15.137 9.864 17.079 -1.4185 -1.0145 -0.1022 + 1096CDL2 H6S 1490 15.092 10.033 17.033 1.0265 1.4361 0.0868 + 1096CDL2 CC7 1491 14.938 9.932 17.137 0.6718 -0.4385 -0.0761 + 1096CDL2 H7R 1492 14.926 9.888 17.238 -0.5447 -0.3087 -0.1656 + 1096CDL2 H7S 1493 14.886 10.028 17.155 -0.3225 -1.1325 0.7316 + 1096CDL2 CC8 1494 14.869 9.850 17.028 0.2646 -0.0121 -0.1570 + 1096CDL2 H8R 1495 14.866 9.919 16.942 -0.7674 0.9758 0.6623 + 1096CDL2 H8S 1496 14.763 9.840 17.061 0.5870 2.1262 1.5488 + 1096CDL2 CC9 1497 14.942 9.722 17.000 -0.1354 -0.2651 -0.0372 + 1096CDL2 H9R 1498 14.988 9.672 17.087 1.9924 0.8751 -0.4994 + 1096CDL2 CC10 1499 14.977 9.686 16.876 -0.2667 -0.3682 -0.0465 + 1096CDL2 H10R 1500 15.036 9.595 16.860 0.5107 -0.0917 1.2929 + 1096CDL2 CC11 1501 14.932 9.751 16.748 0.1674 -0.2083 -0.1275 + 1096CDL2 H11R 1502 15.005 9.832 16.728 -0.1931 0.4660 1.2223 + 1096CDL2 H11S 1503 14.832 9.795 16.768 -0.6441 -1.0201 -2.4030 + 1096CDL2 CC12 1504 14.901 9.659 16.630 -0.1244 -0.4204 0.1232 + 1096CDL2 H12R 1505 15.003 9.621 16.610 0.3567 0.3926 1.0275 + 1096CDL2 H12S 1506 14.834 9.580 16.671 3.1157 -2.6810 1.0310 + 1096CDL2 CC13 1507 14.838 9.734 16.512 0.2465 -0.0122 0.1531 + 1096CDL2 H13R 1508 14.911 9.806 16.469 1.2163 -1.3703 -0.4351 + 1096CDL2 H13S 1509 14.755 9.795 16.553 0.1725 0.4232 -0.6383 + 1096CDL2 CC14 1510 14.805 9.642 16.394 0.6165 0.2926 -0.1728 + 1096CDL2 H14R 1511 14.904 9.605 16.359 1.7409 0.7189 2.4601 + 1096CDL2 H14S 1512 14.742 9.557 16.427 0.5574 1.0894 1.8004 + 1096CDL2 CC15 1513 14.726 9.711 16.283 -0.3473 -0.1937 0.2005 + 1096CDL2 H15R 1514 14.626 9.745 16.319 0.3075 1.4339 0.4549 + 1096CDL2 H15S 1515 14.777 9.800 16.242 -0.6270 -0.0115 0.2426 + 1096CDL2 CC16 1516 14.715 9.625 16.157 -0.2509 -0.1232 0.1438 + 1096CDL2 H16R 1517 14.812 9.573 16.143 -0.8628 -1.2150 -0.1117 + 1096CDL2 H16S 1518 14.691 9.692 16.072 -0.0557 -2.2058 -1.5433 + 1096CDL2 CC17 1519 14.610 9.514 16.167 -0.2836 -0.1421 -0.3507 + 1096CDL2 H17R 1520 14.637 9.455 16.257 -0.1226 0.5001 0.0135 + 1096CDL2 H17S 1521 14.513 9.560 16.197 -1.1542 -1.7221 -0.7153 + 1096CDL2 CC18 1522 14.602 9.425 16.042 -0.0836 -0.2868 -0.2580 + 1096CDL2 H18R 1523 14.571 9.484 15.953 -0.5468 -2.5755 -1.6163 + 1096CDL2 H18S 1524 14.534 9.338 16.048 1.2706 -1.2523 1.1824 + 1096CDL2 H18T 1525 14.704 9.392 16.016 -0.7256 -2.0039 -0.5976 + 1096CDL2 CD3 1526 15.790 10.137 17.438 0.3177 0.0696 0.2879 + 1096CDL2 H3X 1527 15.752 10.038 17.404 0.1696 0.8522 -1.8094 + 1096CDL2 H3Y 1528 15.901 10.132 17.429 0.3172 -0.5543 0.5621 + 1096CDL2 CD4 1529 15.727 10.246 17.351 0.3372 0.0129 0.2004 + 1096CDL2 H4X 1530 15.767 10.341 17.392 -0.2137 -0.0886 0.9778 + 1096CDL2 H4Y 1531 15.616 10.243 17.349 0.3297 1.1252 -0.8946 + 1096CDL2 CD5 1532 15.775 10.229 17.207 -0.1087 -0.0715 0.0533 + 1096CDL2 H5X 1533 15.750 10.126 17.175 0.9485 -0.2983 -0.0417 + 1096CDL2 H5Y 1534 15.885 10.245 17.202 -0.1512 -0.0022 -0.7117 + 1096CDL2 CD6 1535 15.711 10.322 17.104 0.2424 0.3088 0.1681 + 1096CDL2 H6X 1536 15.741 10.304 16.999 1.7543 -1.5328 0.9297 + 1096CDL2 H6Y 1537 15.600 10.309 17.106 0.1043 1.4220 -0.1709 + 1096CDL2 CD7 1538 15.730 10.470 17.138 -0.4833 0.4577 -0.0720 + 1096CDL2 H7X 1539 15.835 10.501 17.156 -0.4561 0.4314 -0.1784 + 1096CDL2 H7Y 1540 15.664 10.504 17.221 -1.1488 -0.3457 -0.2659 + 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16.392 1.3067 -0.1765 0.0961 + 1096CDL2 CD14 1557 15.545 10.587 16.399 0.4409 -0.1596 0.2015 + 1096CDL2 H14X 1558 15.614 10.517 16.348 0.9527 -0.3645 1.1680 + 1096CDL2 H14Y 1559 15.484 10.532 16.474 -0.1997 -1.1168 -1.0281 + 1096CDL2 CD15 1560 15.456 10.640 16.287 0.0659 0.2554 0.6826 + 1096CDL2 H15X 1561 15.421 10.558 16.220 0.3894 0.6629 0.0146 + 1096CDL2 H15Y 1562 15.503 10.712 16.216 2.2972 -0.7512 1.1211 + 1096CDL2 CD16 1563 15.328 10.710 16.331 0.0560 0.4007 0.4226 + 1096CDL2 H16X 1564 15.348 10.772 16.421 1.2234 1.0012 -0.2549 + 1096CDL2 H16Y 1565 15.256 10.630 16.362 -1.1735 -0.1258 -3.8022 + 1096CDL2 CD17 1566 15.263 10.796 16.223 -0.1321 -0.3049 -0.0359 + 1096CDL2 H17X 1567 15.169 10.837 16.266 -0.9970 -1.4038 -0.8638 + 1096CDL2 H17Y 1568 15.326 10.885 16.199 0.1044 -0.8499 -1.4345 + 1096CDL2 CD18 1569 15.239 10.724 16.091 0.3752 -0.1825 -0.1909 + 1096CDL2 H18X 1570 15.228 10.613 16.097 0.1249 -0.1386 0.1712 + 1096CDL2 H18Y 1571 15.159 10.775 16.033 -1.7763 -2.1468 1.0562 + 1096CDL2 H18Z 1572 15.329 10.736 16.027 -1.1451 1.0190 -2.1094 + 1097CDL2 C3 1573 9.779 12.718 18.713 -0.4292 -0.1129 0.2801 + 1097CDL2 HG31 1574 9.673 12.734 18.742 -0.1287 -0.1752 1.4245 + 1097CDL2 HG32 1575 9.788 12.681 18.609 -0.9574 0.3532 0.0664 + 1097CDL2 P3 1576 9.761 12.538 18.901 -0.0334 0.0285 0.1775 + 1097CDL2 OP33 1577 9.825 12.405 18.902 0.1160 0.0986 0.1523 + 1097CDL2 OP34 1578 9.756 12.616 19.027 0.3667 0.1532 0.1147 + 1097CDL2 OP31 1579 9.847 12.623 18.797 -0.1679 -0.4999 -0.3594 + 1097CDL2 OP32 1580 9.617 12.532 18.833 0.1406 0.4060 -0.2371 + 1097CDL2 C31 1581 9.600 12.447 18.719 -0.3390 0.1208 0.0665 + 1097CDL2 H31J 1582 9.664 12.480 18.634 0.0795 0.3390 0.4633 + 1097CDL2 H31K 1583 9.624 12.342 18.746 -0.5808 -0.2219 -1.0199 + 1097CDL2 C2 1584 9.841 12.857 18.732 0.2209 -0.4365 0.5301 + 1097CDL2 HG22 1585 9.848 12.868 18.842 -2.1238 -1.0784 0.7350 + 1097CDL2 OG12 1586 9.971 12.865 18.676 0.1328 -0.1259 0.3531 + 1097CDL2 HO12 1587 9.996 12.957 18.670 0.5773 -0.1671 1.6803 + 1097CDL2 C1 1588 9.755 12.971 18.674 0.3619 -0.2644 0.6748 + 1097CDL2 HG11 1589 9.742 12.971 18.564 -2.1493 0.9327 0.9619 + 1097CDL2 HG12 1590 9.816 13.060 18.701 0.5419 -0.6947 1.7028 + 1097CDL2 P1 1591 9.524 13.094 18.719 0.1241 -0.2386 -0.0716 + 1097CDL2 OP13 1592 9.569 13.215 18.791 0.1414 -0.3367 0.0973 + 1097CDL2 OP14 1593 9.391 13.046 18.760 0.0704 -0.5594 -0.6230 + 1097CDL2 OP11 1594 9.633 12.980 18.747 0.0269 -0.2897 0.1096 + 1097CDL2 OP12 1595 9.519 13.125 18.562 0.4558 0.0630 -0.0219 + 1097CDL2 C11 1596 9.390 13.174 18.523 0.3781 -0.0735 0.0632 + 1097CDL2 H11J 1597 9.310 13.100 18.541 -0.2030 0.7867 1.0539 + 1097CDL2 H11K 1598 9.357 13.270 18.568 -1.3263 0.1848 -1.7425 + 1097CDL2 C12 1599 9.405 13.200 18.372 -0.3471 0.3325 0.0566 + 1097CDL2 H12J 1600 9.479 13.282 18.357 -2.0683 1.5167 -1.8923 + 1097CDL2 O12 1601 9.279 13.243 18.321 -0.5430 -0.2818 0.0157 + 1097CDL2 CA1 1602 9.258 13.375 18.312 0.0717 -0.1511 0.4909 + 1097CDL2 OA1 1603 9.330 13.458 18.365 -0.4776 0.6234 0.0161 + 1097CDL2 CA2 1604 9.140 13.403 18.221 0.4586 0.0492 0.0454 + 1097CDL2 H2A 1605 9.054 13.435 18.284 2.7982 0.7152 2.9112 + 1097CDL2 H2B 1606 9.108 13.311 18.167 -1.2423 0.4716 0.3350 + 1097CDL2 C13 1607 9.444 13.072 18.296 0.1310 0.3724 0.2248 + 1097CDL2 H13J 1608 9.539 13.040 18.342 0.4790 0.2038 -0.6260 + 1097CDL2 H13K 1609 9.372 12.988 18.302 -1.0958 1.2645 -1.8323 + 1097CDL2 O13 1610 9.478 13.107 18.162 0.0693 0.2729 0.1777 + 1097CDL2 CB1 1611 9.385 13.092 18.067 -0.0429 -0.2622 0.3714 + 1097CDL2 OB1 1612 9.275 13.044 18.086 -0.1458 -0.0478 0.3367 + 1097CDL2 CB2 1613 9.435 13.137 17.931 -0.2920 -0.2475 0.2928 + 1097CDL2 H2D 1614 9.501 13.224 17.952 -1.8965 1.9861 -3.7017 + 1097CDL2 H2E 1615 9.344 13.175 17.879 1.4182 0.0733 -2.5186 + 1097CDL2 C32 1616 9.452 12.452 18.678 -0.4036 0.5683 0.3312 + 1097CDL2 H32J 1617 9.419 12.557 18.669 0.1330 0.7015 -0.0011 + 1097CDL2 O32 1618 9.450 12.383 18.553 0.1057 0.7928 0.1953 + 1097CDL2 CC1 1619 9.388 12.444 18.451 -0.3178 -0.0950 -0.0791 + 1097CDL2 OC1 1620 9.323 12.547 18.458 0.1734 0.2059 -0.0271 + 1097CDL2 CC2 1621 9.405 12.343 18.339 0.0361 -0.2874 0.1470 + 1097CDL2 H2R 1622 9.320 12.272 18.351 -1.0170 0.7908 -0.9302 + 1097CDL2 H2S 1623 9.379 12.403 18.250 0.0965 1.0277 1.0198 + 1097CDL2 C33 1624 9.356 12.374 18.771 0.3127 -0.2410 0.3866 + 1097CDL2 H33J 1625 9.339 12.440 18.858 -1.4159 0.0983 -0.1995 + 1097CDL2 H33K 1626 9.401 12.278 18.805 -2.2557 -1.2334 0.9954 + 1097CDL2 O33 1627 9.229 12.358 18.708 0.5072 0.3121 -0.1561 + 1097CDL2 CD1 1628 9.197 12.237 18.662 0.1628 0.5043 -0.4457 + 1097CDL2 OD1 1629 9.269 12.139 18.668 -0.1240 0.3499 0.3363 + 1097CDL2 CD2 1630 9.056 12.232 18.606 0.3669 0.2385 -0.9452 + 1097CDL2 H2X 1631 9.027 12.131 18.570 -1.1100 0.7108 -1.1140 + 1097CDL2 H2Y 1632 8.975 12.255 18.679 -1.1280 -0.0080 -2.5084 + 1097CDL2 CA3 1633 9.164 13.511 18.116 -0.4315 -0.8144 -1.0338 + 1097CDL2 H3A 1634 9.071 13.514 18.056 -1.4289 1.4083 0.5821 + 1097CDL2 H3B 1635 9.159 13.615 18.156 -0.3933 -1.0407 -0.4326 + 1097CDL2 CA4 1636 9.294 13.496 18.036 0.0050 -0.4382 -0.3986 + 1097CDL2 H4A 1637 9.299 13.390 18.004 -2.0584 0.6795 -4.4237 + 1097CDL2 H4B 1638 9.382 13.513 18.101 0.9714 -0.5761 -1.6713 + 1097CDL2 CA5 1639 9.311 13.589 17.916 0.2237 -0.2926 -0.2592 + 1097CDL2 H5A 1640 9.222 13.527 17.890 0.2403 0.2543 -1.5985 + 1097CDL2 H5B 1641 9.420 13.569 17.919 0.2637 -0.4336 -2.8340 + 1097CDL2 CA6 1642 9.346 13.555 17.771 -1.0846 -0.4231 -0.5412 + 1097CDL2 H6A 1643 9.255 13.583 17.713 -0.1377 1.3049 -1.1761 + 1097CDL2 H6B 1644 9.425 13.621 17.730 -0.8022 0.0951 0.8467 + 1097CDL2 CA7 1645 9.388 13.413 17.733 -0.6760 -0.5486 0.3761 + 1097CDL2 H7A 1646 9.300 13.345 17.736 0.5996 -2.2233 -0.4048 + 1097CDL2 H7B 1647 9.466 13.377 17.802 -0.0947 0.1044 0.0483 + 1097CDL2 CA8 1648 9.444 13.410 17.590 -0.1834 0.7974 0.5185 + 1097CDL2 H8A 1649 9.374 13.451 17.515 -0.3498 -2.2409 -1.0074 + 1097CDL2 H8B 1650 9.522 13.487 17.574 -0.1311 1.2427 2.8997 + 1097CDL2 CA9 1651 9.499 13.273 17.560 0.0455 1.1864 -0.8331 + 1097CDL2 H9A 1652 9.601 13.253 17.596 0.0726 4.5402 1.0668 + 1097CDL2 CA10 1653 9.434 13.176 17.495 -0.1064 0.3502 0.5712 + 1097CDL2 H10A 1654 9.486 13.079 17.498 -3.3574 -1.3421 3.0054 + 1097CDL2 CA11 1655 9.295 13.201 17.444 -0.2806 -0.7685 0.4782 + 1097CDL2 H11A 1656 9.224 13.171 17.525 0.2586 2.1603 2.0609 + 1097CDL2 H11B 1657 9.265 13.307 17.427 -1.6483 -1.9187 -4.3507 + 1097CDL2 CA12 1658 9.256 13.118 17.322 0.1648 -0.4151 0.0906 + 1097CDL2 H12A 1659 9.347 13.111 17.259 -1.5551 2.6254 -2.7394 + 1097CDL2 H12B 1660 9.213 13.018 17.342 1.1725 -0.5582 1.6004 + 1097CDL2 CA13 1661 9.175 13.204 17.225 -0.7589 -0.4287 0.8677 + 1097CDL2 H13A 1662 9.090 13.239 17.288 0.0844 1.1520 1.1241 + 1097CDL2 H13B 1663 9.236 13.289 17.190 -3.5953 -0.6310 -4.7667 + 1097CDL2 CA14 1664 9.128 13.126 17.102 -0.4844 0.0794 0.4386 + 1097CDL2 H14A 1665 9.217 13.066 17.074 -1.9169 -2.2829 0.9219 + 1097CDL2 H14B 1666 9.054 13.050 17.134 -1.4627 0.4005 -1.0948 + 1097CDL2 CA15 1667 9.073 13.214 16.989 0.7007 0.2670 -0.0024 + 1097CDL2 H15A 1668 8.978 13.259 17.025 -1.0526 0.0537 -4.2256 + 1097CDL2 H15B 1669 9.143 13.299 16.976 -1.7443 1.6488 -4.5103 + 1097CDL2 CA16 1670 9.043 13.127 16.866 -0.1467 -0.1609 0.4854 + 1097CDL2 H16A 1671 8.978 13.045 16.903 -2.0660 0.7816 -0.7406 + 1097CDL2 H16B 1672 9.134 13.094 16.812 0.0003 3.2251 -1.3514 + 1097CDL2 CA17 1673 8.948 13.194 16.766 0.5997 -0.4309 -0.3873 + 1097CDL2 H17A 1674 8.848 13.214 16.810 0.5785 0.3354 -0.7917 + 1097CDL2 H17B 1675 9.001 13.290 16.751 0.1670 0.3530 2.8189 + 1097CDL2 CA18 1676 8.950 13.124 16.630 0.7256 0.3618 -0.7989 + 1097CDL2 H18A 1677 8.881 13.182 16.565 0.5116 1.2123 0.1864 + 1097CDL2 H18B 1678 9.046 13.129 16.574 0.6155 -1.0330 -1.1110 + 1097CDL2 H18C 1679 8.924 13.017 16.639 -1.1242 0.8950 0.3486 + 1097CDL2 CB3 1680 9.505 13.028 17.850 -0.1326 0.0454 0.0165 + 1097CDL2 H3D 1681 9.579 13.081 17.788 -2.7381 1.5300 -1.8578 + 1097CDL2 H3E 1682 9.562 12.959 17.915 2.5146 1.9241 -0.2977 + 1097CDL2 CB4 1683 9.409 12.949 17.760 -0.0614 0.2480 -0.2123 + 1097CDL2 H4D 1684 9.352 13.023 17.700 1.3455 0.5500 -1.1785 + 1097CDL2 H4E 1685 9.329 12.901 17.821 0.2474 -0.7549 -0.5959 + 1097CDL2 CB5 1686 9.483 12.856 17.663 0.2858 0.1405 0.1354 + 1097CDL2 H5D 1687 9.532 12.777 17.724 3.9328 1.6283 -0.8184 + 1097CDL2 H5E 1688 9.558 12.914 17.604 -0.8572 1.5269 0.0242 + 1097CDL2 CB6 1689 9.384 12.781 17.574 0.0787 0.3298 0.1981 + 1097CDL2 H6D 1690 9.336 12.851 17.503 2.7309 1.1653 -0.7865 + 1097CDL2 H6E 1691 9.307 12.730 17.636 0.6204 0.9690 1.4153 + 1097CDL2 CB7 1692 9.454 12.668 17.498 -0.4042 0.1759 -0.0181 + 1097CDL2 H7D 1693 9.486 12.592 17.573 0.2288 -1.0821 -1.5828 + 1097CDL2 H7E 1694 9.552 12.702 17.458 1.1136 -0.4644 3.0236 + 1097CDL2 CB8 1695 9.365 12.608 17.390 -0.4762 0.1110 0.0707 + 1097CDL2 H8D 1696 9.431 12.533 17.342 -0.6470 0.3373 -0.5242 + 1097CDL2 H8E 1697 9.330 12.673 17.308 0.7574 1.6769 0.7947 + 1097CDL2 CB9 1698 9.254 12.536 17.462 -0.4361 0.3015 0.3385 + 1097CDL2 H9D 1699 9.283 12.459 17.535 0.9068 0.6121 0.1124 + 1097CDL2 CB10 1700 9.124 12.559 17.438 -0.4061 -0.3978 -0.4984 + 1097CDL2 H10D 1701 9.057 12.500 17.502 0.5752 -1.1943 -0.2039 + 1097CDL2 CB11 1702 9.067 12.651 17.334 -0.4574 0.4236 0.2476 + 1097CDL2 H11D 1703 8.965 12.683 17.364 -1.0323 -1.0736 -0.1312 + 1097CDL2 H11E 1704 9.127 12.745 17.326 -0.7702 0.5550 -0.6157 + 1097CDL2 CB12 1705 9.036 12.583 17.201 0.3723 0.1060 0.2184 + 1097CDL2 H12D 1706 8.962 12.502 17.221 -0.6372 0.7569 -0.8649 + 1097CDL2 H12E 1707 9.131 12.542 17.161 0.1581 -0.4699 0.2962 + 1097CDL2 CB13 1708 8.988 12.682 17.095 0.0559 0.1150 0.3550 + 1097CDL2 H13D 1709 9.077 12.746 17.076 0.9948 -0.8197 1.5638 + 1097CDL2 H13E 1710 8.911 12.746 17.142 0.6543 -0.1635 1.7201 + 1097CDL2 CB14 1711 8.943 12.625 16.960 -0.3078 0.4356 0.3462 + 1097CDL2 H14D 1712 8.987 12.691 16.882 1.7441 -1.5135 -0.1706 + 1097CDL2 H14E 1713 8.833 12.623 16.947 -0.0314 -0.3709 -1.8749 + 1097CDL2 CB15 1714 8.989 12.483 16.923 -0.1606 0.7215 -0.5823 + 1097CDL2 H15D 1715 9.095 12.482 16.891 -0.4119 2.8074 -1.5185 + 1097CDL2 H15E 1716 8.970 12.417 17.011 -1.9399 0.3195 -1.2740 + 1097CDL2 CB16 1717 8.908 12.418 16.811 0.0748 -0.3151 -0.1538 + 1097CDL2 H16D 1718 8.871 12.500 16.745 -0.8880 0.7024 1.6279 + 1097CDL2 H16E 1719 8.813 12.382 16.856 0.0653 1.5037 1.3234 + 1097CDL2 CB17 1720 8.977 12.308 16.730 0.5623 -0.0585 -0.0959 + 1097CDL2 H17D 1721 8.989 12.222 16.799 -0.5250 0.7453 1.0982 + 1097CDL2 H17E 1722 9.076 12.340 16.692 0.9646 0.9769 1.7941 + 1097CDL2 CB18 1723 8.888 12.261 16.616 -0.0478 0.3593 0.1985 + 1097CDL2 H18D 1724 8.876 12.329 16.529 -1.3099 -0.1212 -0.0171 + 1097CDL2 H18E 1725 8.927 12.164 16.577 -0.5590 0.0352 0.4840 + 1097CDL2 H18F 1726 8.784 12.238 16.649 -0.1467 1.1769 0.4619 + 1097CDL2 CC3 1727 9.537 12.266 18.326 0.5409 0.5183 0.4200 + 1097CDL2 H3R 1728 9.525 12.161 18.363 0.8640 0.9146 1.6796 + 1097CDL2 H3S 1729 9.604 12.319 18.397 0.4968 -0.1000 0.9297 + 1097CDL2 CC4 1730 9.605 12.271 18.190 0.0399 -0.6249 0.1230 + 1097CDL2 H4R 1731 9.625 12.377 18.162 -3.0919 0.2049 1.0257 + 1097CDL2 H4S 1732 9.710 12.233 18.196 -0.3770 -1.7955 -0.1507 + 1097CDL2 CC5 1733 9.524 12.208 18.077 -0.6483 0.4856 -0.0112 + 1097CDL2 H5R 1734 9.490 12.107 18.106 -2.3693 0.9107 -0.5335 + 1097CDL2 H5S 1735 9.437 12.276 18.066 1.3994 2.7250 -2.6331 + 1097CDL2 CC6 1736 9.596 12.220 17.943 -0.2753 -0.1852 0.1306 + 1097CDL2 H6R 1737 9.604 12.327 17.914 -0.0724 -0.5369 -1.1249 + 1097CDL2 H6S 1738 9.700 12.185 17.959 -0.4468 -0.6701 0.1400 + 1097CDL2 CC7 1739 9.531 12.138 17.832 0.1435 -0.2127 -0.1250 + 1097CDL2 H7R 1740 9.606 12.138 17.750 -0.8664 0.3261 -1.0552 + 1097CDL2 H7S 1741 9.518 12.031 17.861 2.6810 -0.6510 -0.6166 + 1097CDL2 CC8 1742 9.413 12.214 17.771 -0.1457 -0.4056 0.1826 + 1097CDL2 H8R 1743 9.453 12.316 17.749 -0.4498 -0.1344 0.9190 + 1097CDL2 H8S 1744 9.331 12.211 17.845 -0.0095 -0.0406 0.3536 + 1097CDL2 CC9 1745 9.371 12.144 17.645 -0.3943 -0.2042 0.1704 + 1097CDL2 H9R 1746 9.287 12.074 17.661 0.3309 -1.2123 -0.4074 + 1097CDL2 CC10 1747 9.434 12.145 17.527 -0.3831 0.5353 0.1818 + 1097CDL2 H10R 1748 9.393 12.078 17.450 2.5510 -1.4700 0.3236 + 1097CDL2 CC11 1749 9.550 12.229 17.481 0.5833 -0.6386 0.4409 + 1097CDL2 H11R 1750 9.556 12.324 17.538 -0.6407 -0.8349 0.8769 + 1097CDL2 H11S 1751 9.644 12.174 17.498 0.4832 -1.3555 -1.3161 + 1097CDL2 CC12 1752 9.532 12.263 17.332 0.0993 -0.1256 0.6027 + 1097CDL2 H12R 1753 9.437 12.321 17.327 0.1574 -0.2325 -1.4677 + 1097CDL2 H12S 1754 9.535 12.169 17.273 -0.3558 -1.5466 2.8008 + 1097CDL2 CC13 1755 9.650 12.349 17.287 0.2324 -0.6369 -0.0277 + 1097CDL2 H13R 1756 9.746 12.313 17.330 -0.6697 -0.3665 2.2349 + 1097CDL2 H13S 1757 9.635 12.452 17.327 -0.5520 -1.3338 1.4710 + 1097CDL2 CC14 1758 9.682 12.357 17.137 0.6421 -0.7352 0.0510 + 1097CDL2 H14R 1759 9.596 12.369 17.068 -0.1617 -1.4916 0.9018 + 1097CDL2 H14S 1760 9.723 12.258 17.110 1.3433 0.3093 -2.6942 + 1097CDL2 CC15 1761 9.783 12.467 17.105 -0.0704 -0.1727 -0.2655 + 1097CDL2 H15R 1762 9.746 12.569 17.131 -0.0179 -0.2031 -0.0661 + 1097CDL2 H15S 1763 9.884 12.450 17.148 -1.5788 -1.6192 2.7458 + 1097CDL2 CC16 1764 9.816 12.496 16.959 0.3390 0.1253 -0.1368 + 1097CDL2 H16R 1765 9.721 12.519 16.906 -0.1605 1.1540 1.2269 + 1097CDL2 H16S 1766 9.866 12.408 16.912 0.7132 0.5635 -0.5684 + 1097CDL2 CC17 1767 9.912 12.612 16.934 0.3643 0.1084 -0.0618 + 1097CDL2 H17R 1768 10.014 12.578 16.961 0.5584 1.9269 1.4838 + 1097CDL2 H17S 1769 9.891 12.695 17.005 -0.2275 -0.6296 0.6006 + 1097CDL2 CC18 1770 9.908 12.653 16.786 -0.2601 0.0561 -0.0858 + 1097CDL2 H18R 1771 9.977 12.738 16.767 0.5514 0.0032 2.5312 + 1097CDL2 H18S 1772 9.805 12.686 16.762 -0.2063 0.6016 0.4299 + 1097CDL2 H18T 1773 9.921 12.559 16.729 0.4074 -0.0069 0.1681 + 1097CDL2 CD3 1774 9.030 12.320 18.483 0.2382 0.4046 -0.8185 + 1097CDL2 H3X 1775 9.105 12.305 18.402 1.8276 -1.4393 1.0078 + 1097CDL2 H3Y 1776 9.034 12.427 18.511 0.5352 -0.3268 1.9825 + 1097CDL2 CD4 1777 8.893 12.281 18.427 0.0135 0.0511 -0.0291 + 1097CDL2 H4X 1778 8.818 12.288 18.509 0.4522 -0.5991 0.4177 + 1097CDL2 H4Y 1779 8.893 12.175 18.393 2.9485 0.4003 -1.1546 + 1097CDL2 CD5 1780 8.845 12.379 18.320 0.5959 -0.2518 -0.5652 + 1097CDL2 H5X 1781 8.824 12.479 18.366 1.2466 -1.4533 2.3794 + 1097CDL2 H5Y 1782 8.925 12.394 18.245 1.1490 -0.3003 0.0063 + 1097CDL2 CD6 1783 8.719 12.341 18.242 0.1760 -0.3069 0.1377 + 1097CDL2 H6X 1784 8.632 12.338 18.310 -0.9367 -0.5897 -1.2917 + 1097CDL2 H6Y 1785 8.699 12.419 18.165 -0.4865 -0.5382 0.0752 + 1097CDL2 CD7 1786 8.725 12.206 18.170 -0.0099 -0.1962 -0.0993 + 1097CDL2 H7X 1787 8.751 12.125 18.241 -0.7622 0.7258 1.2352 + 1097CDL2 H7Y 1788 8.806 12.211 18.094 0.3145 0.8993 0.3129 + 1097CDL2 CD8 1789 8.595 12.171 18.097 -0.0713 0.3130 -0.2553 + 1097CDL2 H8X 1790 8.518 12.168 18.177 2.5995 -1.2299 2.2687 + 1097CDL2 H8Y 1791 8.566 12.255 18.030 -1.0623 0.3339 0.1935 + 1097CDL2 CD9 1792 8.588 12.040 18.024 -0.1986 0.1633 0.0397 + 1097CDL2 H9X 1793 8.610 11.954 18.089 1.6975 1.9563 1.7783 + 1097CDL2 CD10 1794 8.572 12.019 17.893 0.1579 0.3111 -0.0375 + 1097CDL2 H10X 1795 8.577 11.917 17.854 0.5311 -0.5143 2.2021 + 1097CDL2 CD11 1796 8.551 12.119 17.783 0.9088 -0.1425 -0.5806 + 1097CDL2 H11X 1797 8.647 12.174 17.775 0.8941 -0.3016 -2.0387 + 1097CDL2 H11Y 1798 8.468 12.189 17.805 -0.0354 -0.8787 -1.7448 + 1097CDL2 CD12 1799 8.536 12.049 17.648 0.1687 -0.5870 -0.2473 + 1097CDL2 H12X 1800 8.449 11.983 17.665 0.3073 -0.7811 -0.2576 + 1097CDL2 H12Y 1801 8.627 11.992 17.620 -0.3366 -0.9007 -1.2807 + 1097CDL2 CD13 1802 8.491 12.133 17.528 0.5786 0.0308 -0.0107 + 1097CDL2 H13X 1803 8.382 12.152 17.539 0.5370 0.7125 -1.5852 + 1097CDL2 H13Y 1804 8.487 12.069 17.437 -1.4272 -1.1474 0.9239 + 1097CDL2 CD14 1805 8.584 12.251 17.501 0.6527 -0.0810 -0.2232 + 1097CDL2 H14X 1806 8.493 12.298 17.459 -0.1567 -0.0002 1.6314 + 1097CDL2 H14Y 1807 8.648 12.164 17.472 0.7531 -0.5580 1.4317 + 1097CDL2 CD15 1808 8.648 12.303 17.372 -0.2103 0.4754 -0.4276 + 1097CDL2 H15X 1809 8.622 12.410 17.362 -1.2543 0.0248 -2.5587 + 1097CDL2 H15Y 1810 8.758 12.301 17.390 -0.1501 0.8623 -0.7134 + 1097CDL2 CD16 1811 8.607 12.231 17.243 -0.2768 0.5539 -0.4361 + 1097CDL2 H16X 1812 8.497 12.242 17.234 -0.2404 1.1506 -0.1747 + 1097CDL2 H16Y 1813 8.636 12.124 17.247 2.9999 1.4086 -0.5124 + 1097CDL2 CD17 1814 8.662 12.287 17.112 0.7690 -0.4603 -0.4335 + 1097CDL2 H17X 1815 8.668 12.397 17.096 0.9567 -0.4834 -0.5441 + 1097CDL2 H17Y 1816 8.767 12.250 17.107 0.9162 0.0654 -1.3069 + 1097CDL2 CD18 1817 8.576 12.230 16.999 -0.0478 0.2131 -0.1486 + 1097CDL2 H18X 1818 8.469 12.260 17.003 -0.1429 -0.2550 0.6457 + 1097CDL2 H18Y 1819 8.614 12.282 16.908 1.3079 -0.7308 -0.1220 + 1097CDL2 H18Z 1820 8.592 12.120 16.997 -1.2938 -0.0249 2.4259 + 1098CDL2 C3 1821 12.662 0.720 19.169 0.6622 -0.1746 0.1329 + 1098CDL2 HG31 1822 12.674 0.711 19.059 -0.7050 -1.0522 0.0491 + 1098CDL2 HG32 1823 12.766 0.694 19.200 1.1606 2.4684 0.7418 + 1098CDL2 P3 1824 12.502 0.511 19.125 -0.2713 0.0966 -0.2023 + 1098CDL2 OP33 1825 12.370 0.473 19.180 0.0072 -0.3666 0.1384 + 1098CDL2 OP34 1826 12.606 0.408 19.106 -0.4976 -0.1776 0.0796 + 1098CDL2 OP31 1827 12.561 0.630 19.215 0.3530 -0.0757 -0.3828 + 1098CDL2 OP32 1828 12.471 0.581 18.984 -0.3526 0.3462 -0.0586 + 1098CDL2 C31 1829 12.482 0.513 18.859 -0.2242 -0.1094 0.2015 + 1098CDL2 H31J 1830 12.587 0.479 18.847 -0.1566 0.9028 -2.0835 + 1098CDL2 H31K 1831 12.445 0.587 18.785 -0.2048 0.6708 0.9768 + 1098CDL2 C2 1832 12.628 0.863 19.215 0.5955 -0.1385 -0.0361 + 1098CDL2 HG22 1833 12.610 0.851 19.324 2.8568 -2.2026 0.1439 + 1098CDL2 OG12 1834 12.739 0.950 19.200 0.3561 0.0925 -0.4082 + 1098CDL2 HO12 1835 12.691 1.032 19.190 3.8820 2.2449 0.0749 + 1098CDL2 C1 1836 12.504 0.921 19.145 0.0192 -0.5901 0.5884 + 1098CDL2 HG11 1837 12.422 0.849 19.163 -1.1922 0.9023 1.0537 + 1098CDL2 HG12 1838 12.514 0.902 19.036 -1.8743 -0.1658 0.3484 + 1098CDL2 P1 1839 12.481 1.176 19.085 0.2424 0.0274 -0.1298 + 1098CDL2 OP13 1840 12.379 1.283 19.096 0.0839 -0.1248 -0.1621 + 1098CDL2 OP14 1841 12.621 1.220 19.098 0.2682 -0.0334 -0.1307 + 1098CDL2 OP11 1842 12.466 1.053 19.186 0.5060 -0.1594 -0.3217 + 1098CDL2 OP12 1843 12.472 1.099 18.945 0.6482 -0.0098 -0.1421 + 1098CDL2 C11 1844 12.352 1.094 18.868 0.3561 0.1623 0.3013 + 1098CDL2 H11J 1845 12.302 1.193 18.855 -1.7144 -0.5669 2.6287 + 1098CDL2 H11K 1846 12.286 1.020 18.919 0.1191 1.0011 1.2170 + 1098CDL2 C12 1847 12.371 1.043 18.724 -0.1108 0.1268 0.2445 + 1098CDL2 H12J 1848 12.456 1.101 18.683 1.0579 -1.1340 0.8854 + 1098CDL2 O12 1849 12.245 1.067 18.661 -0.1391 -0.5714 0.0475 + 1098CDL2 CA1 1850 12.244 1.089 18.529 -0.2792 0.3697 0.1951 + 1098CDL2 OA1 1851 12.344 1.100 18.461 -0.4477 0.6411 -0.0003 + 1098CDL2 CA2 1852 12.101 1.113 18.483 -0.1351 0.2643 -0.3201 + 1098CDL2 H2A 1853 12.062 1.202 18.536 2.2678 0.7440 0.6758 + 1098CDL2 H2B 1854 12.034 1.028 18.507 -0.4434 1.0530 1.5898 + 1098CDL2 C13 1855 12.409 0.894 18.730 0.4202 0.2575 0.1238 + 1098CDL2 H13J 1856 12.467 0.878 18.823 0.5000 -1.8248 -0.2974 + 1098CDL2 H13K 1857 12.316 0.834 18.742 -0.2125 1.2626 0.3031 + 1098CDL2 O13 1858 12.477 0.864 18.608 0.4180 -0.3808 0.2808 + 1098CDL2 CB1 1859 12.608 0.885 18.600 0.3293 -0.1656 -0.6400 + 1098CDL2 OB1 1860 12.690 0.901 18.689 -0.3925 0.3498 -0.0845 + 1098CDL2 CB2 1861 12.639 0.880 18.451 -0.1796 -0.0995 -0.7543 + 1098CDL2 H2D 1862 12.621 0.775 18.420 1.6681 -0.7104 0.2622 + 1098CDL2 H2E 1863 12.571 0.949 18.397 -1.0095 0.4825 1.0095 + 1098CDL2 C32 1864 12.376 0.401 18.852 -0.3965 0.0525 0.3639 + 1098CDL2 H32J 1865 12.407 0.330 18.931 -1.1238 1.8742 2.2930 + 1098CDL2 O32 1866 12.379 0.338 18.724 0.1358 0.1998 0.2988 + 1098CDL2 CC1 1867 12.332 0.213 18.732 -0.0233 0.2519 0.1753 + 1098CDL2 OC1 1868 12.282 0.163 18.831 -0.6199 0.4971 -0.0079 + 1098CDL2 CC2 1869 12.347 0.138 18.601 -0.0612 0.0737 0.2671 + 1098CDL2 H2R 1870 12.326 0.030 18.618 2.3570 -0.5798 -0.9415 + 1098CDL2 H2S 1871 12.273 0.186 18.534 0.0722 1.2886 0.9982 + 1098CDL2 C33 1872 12.237 0.459 18.883 -0.2757 0.3313 0.3883 + 1098CDL2 H33J 1873 12.167 0.375 18.902 -0.7677 0.0977 -2.4695 + 1098CDL2 H33K 1874 12.228 0.512 18.980 -0.7176 -1.3294 1.2641 + 1098CDL2 O33 1875 12.185 0.552 18.788 -0.1822 0.6234 0.6422 + 1098CDL2 CD1 1876 12.095 0.505 18.701 0.0201 0.4200 0.5214 + 1098CDL2 OD1 1877 12.044 0.394 18.702 0.0408 0.4110 0.5283 + 1098CDL2 CD2 1878 12.085 0.601 18.583 -0.0902 -0.6661 -0.3623 + 1098CDL2 H2X 1879 12.004 0.564 18.516 -0.3994 -0.7041 0.0454 + 1098CDL2 H2Y 1880 12.056 0.703 18.615 1.9540 0.0747 -0.9197 + 1098CDL2 CA3 1881 12.095 1.132 18.331 0.4183 -0.2790 -0.4140 + 1098CDL2 H3A 1882 12.096 1.032 18.283 -1.1352 -0.4767 -0.0438 + 1098CDL2 H3B 1883 12.183 1.191 18.297 -1.4794 4.2835 2.4815 + 1098CDL2 CA4 1884 11.966 1.201 18.286 -0.0130 -0.6742 0.2039 + 1098CDL2 H4A 1885 11.962 1.182 18.176 0.1781 -0.4991 0.1722 + 1098CDL2 H4B 1886 11.883 1.137 18.323 -0.0853 0.8733 2.6952 + 1098CDL2 CA5 1887 11.961 1.351 18.315 0.0553 -0.6613 0.1515 + 1098CDL2 H5A 1888 12.060 1.390 18.345 1.2527 -1.8215 -2.2698 + 1098CDL2 H5B 1889 11.892 1.371 18.400 0.5747 1.0072 0.1700 + 1098CDL2 CA6 1890 11.897 1.423 18.196 0.1451 0.1259 0.5828 + 1098CDL2 H6A 1891 11.957 1.415 18.103 1.1787 0.5979 1.1975 + 1098CDL2 H6B 1892 11.794 1.382 18.187 0.1324 -0.0142 1.3777 + 1098CDL2 CA7 1893 11.871 1.570 18.231 -0.2004 0.1919 0.0610 + 1098CDL2 H7A 1894 11.869 1.584 18.341 2.3158 0.9190 0.0123 + 1098CDL2 H7B 1895 11.956 1.631 18.193 -1.2579 -0.0077 -2.6786 + 1098CDL2 CA8 1896 11.745 1.630 18.168 -0.4819 0.0530 0.5088 + 1098CDL2 H8A 1897 11.740 1.731 18.215 -4.5354 -0.2380 0.7223 + 1098CDL2 H8B 1898 11.656 1.574 18.204 -0.3746 -1.3369 -1.3973 + 1098CDL2 CA9 1899 11.751 1.629 18.018 0.0975 0.2571 0.5185 + 1098CDL2 H9A 1900 11.793 1.535 17.980 0.1462 0.5606 -0.1788 + 1098CDL2 CA10 1901 11.734 1.739 17.943 -0.2025 -0.1615 -0.0287 + 1098CDL2 H10A 1902 11.754 1.734 17.835 0.7011 -1.7322 0.2033 + 1098CDL2 CA11 1903 11.691 1.874 17.993 0.0155 -0.0356 -0.1856 + 1098CDL2 H11A 1904 11.784 1.921 18.031 0.1737 0.7893 -1.6119 + 1098CDL2 H11B 1905 11.614 1.865 18.073 0.4403 -1.7532 0.0273 + 1098CDL2 CA12 1906 11.632 1.976 17.896 -0.2134 0.4023 0.4174 + 1098CDL2 H12A 1907 11.674 1.973 17.793 2.1116 2.4498 1.2686 + 1098CDL2 H12B 1908 11.648 2.073 17.949 -1.5219 -0.1313 1.7933 + 1098CDL2 CA13 1909 11.480 1.971 17.876 -0.2720 0.2285 0.8956 + 1098CDL2 H13A 1910 11.432 2.012 17.967 0.2290 -0.9094 1.6755 + 1098CDL2 H13B 1911 11.445 1.866 17.872 1.5940 -0.3804 -0.0124 + 1098CDL2 CA14 1912 11.442 2.049 17.750 -0.1187 -0.6188 0.3376 + 1098CDL2 H14A 1913 11.489 2.001 17.661 -0.6823 -4.0721 1.9055 + 1098CDL2 H14B 1914 11.487 2.148 17.772 0.4255 -0.8874 0.4023 + 1098CDL2 CA15 1915 11.289 2.048 17.741 -0.1268 -0.0791 0.1566 + 1098CDL2 H15A 1916 11.263 1.941 17.758 -0.1667 0.1605 1.5844 + 1098CDL2 H15B 1917 11.238 2.102 17.823 -0.2034 0.6501 -0.3784 + 1098CDL2 CA16 1918 11.238 2.069 17.599 0.3774 -0.1961 -0.0446 + 1098CDL2 H16A 1919 11.297 2.015 17.522 0.4097 -1.0718 0.5927 + 1098CDL2 H16B 1920 11.255 2.177 17.579 -0.5083 0.0989 0.7627 + 1098CDL2 CA17 1921 11.090 2.032 17.580 0.2973 0.0803 0.0878 + 1098CDL2 H17A 1922 11.080 1.924 17.605 1.2324 -0.2555 -0.9714 + 1098CDL2 H17B 1923 11.032 2.088 17.656 2.0265 -2.0882 3.0388 + 1098CDL2 CA18 1924 11.033 2.068 17.444 0.0645 -0.3515 0.0774 + 1098CDL2 H18A 1925 10.932 2.025 17.427 -0.1863 0.6415 -0.9954 + 1098CDL2 H18B 1926 11.102 2.032 17.365 1.4472 0.3449 0.9880 + 1098CDL2 H18C 1927 11.029 2.178 17.432 0.1603 -0.4578 -0.9595 + 1098CDL2 CB3 1928 12.782 0.917 18.413 0.1540 0.0136 0.5852 + 1098CDL2 H3D 1929 12.827 0.999 18.474 0.4307 -0.2357 0.7043 + 1098CDL2 H3E 1930 12.853 0.832 18.425 -0.6202 -0.6316 0.5380 + 1098CDL2 CB4 1931 12.802 0.966 18.269 0.0731 -0.2888 0.4544 + 1098CDL2 H4D 1932 12.887 1.038 18.276 -0.0231 -0.2486 1.2316 + 1098CDL2 H4E 1933 12.712 1.019 18.232 0.9042 -0.0523 -1.2091 + 1098CDL2 CB5 1934 12.851 0.854 18.178 -0.2982 -0.1820 0.1256 + 1098CDL2 H5D 1935 12.911 0.780 18.235 1.2748 0.6103 -0.4897 + 1098CDL2 H5E 1936 12.760 0.807 18.135 0.0743 -0.2961 -0.5354 + 1098CDL2 CB6 1937 12.936 0.894 18.057 0.0490 0.2861 0.5433 + 1098CDL2 H6D 1938 12.976 0.796 18.022 -3.1290 -0.8678 0.1251 + 1098CDL2 H6E 1939 13.013 0.958 18.106 0.4664 0.8594 -0.8699 + 1098CDL2 CB7 1940 12.869 0.981 17.951 0.3966 -0.2511 -0.1277 + 1098CDL2 H7D 1941 12.828 1.067 18.008 0.8865 0.0714 -0.2658 + 1098CDL2 H7E 1942 12.784 0.924 17.907 -0.7091 0.7948 0.6353 + 1098CDL2 CB8 1943 12.963 1.042 17.848 0.5230 0.0095 0.1371 + 1098CDL2 H8D 1944 13.044 1.100 17.897 -0.0637 0.4213 0.6091 + 1098CDL2 H8E 1945 12.908 1.112 17.781 1.2888 0.0038 -0.5095 + 1098CDL2 CB9 1946 13.014 0.923 17.771 0.2047 0.0689 -0.1592 + 1098CDL2 H9D 1947 13.094 0.866 17.820 -0.9524 -0.8885 0.6283 + 1098CDL2 CB10 1948 12.975 0.880 17.650 0.0427 0.1116 -0.1328 + 1098CDL2 H10D 1949 13.032 0.800 17.602 0.6367 0.6822 -0.3837 + 1098CDL2 CB11 1950 12.865 0.943 17.569 -0.0892 -0.2033 -0.1940 + 1098CDL2 H11D 1951 12.792 1.000 17.630 -0.3723 -1.2196 0.4242 + 1098CDL2 H11E 1952 12.810 0.866 17.510 1.2537 0.2637 -2.0718 + 1098CDL2 CB12 1953 12.915 1.038 17.460 0.1163 0.3139 0.3462 + 1098CDL2 H12D 1954 12.959 1.131 17.503 -0.1184 -0.0748 1.4499 + 1098CDL2 H12E 1955 12.993 0.995 17.394 -0.2198 -0.2074 0.2949 + 1098CDL2 CB13 1956 12.798 1.083 17.372 0.1219 -0.1011 0.1300 + 1098CDL2 H13D 1957 12.760 0.996 17.314 -0.8294 1.4333 -1.5343 + 1098CDL2 H13E 1958 12.714 1.113 17.438 -0.2384 1.5431 -1.0667 + 1098CDL2 CB14 1959 12.829 1.206 17.287 -0.6669 -0.0013 -0.0069 + 1098CDL2 H14D 1960 12.934 1.189 17.255 -0.0969 0.9820 1.3160 + 1098CDL2 H14E 1961 12.828 1.302 17.342 -0.5387 0.5856 -1.0302 + 1098CDL2 CB15 1962 12.735 1.228 17.169 -0.3522 -0.2070 -0.2925 + 1098CDL2 H15D 1963 12.631 1.197 17.195 0.1900 -0.9428 1.0123 + 1098CDL2 H15E 1964 12.737 1.334 17.137 -1.7475 -0.2273 -0.4488 + 1098CDL2 CB16 1965 12.785 1.143 17.053 0.7482 -0.3203 0.2726 + 1098CDL2 H16D 1966 12.893 1.167 17.038 1.4256 -2.8297 1.0588 + 1098CDL2 H16E 1967 12.793 1.036 17.080 3.4143 -0.4948 -1.0885 + 1098CDL2 CB17 1968 12.700 1.149 16.926 0.2526 -0.2625 0.6084 + 1098CDL2 H17D 1969 12.591 1.144 16.952 0.1394 0.2777 0.2405 + 1098CDL2 H17E 1970 12.734 1.245 16.881 -1.4114 0.2229 0.3745 + 1098CDL2 CB18 1971 12.736 1.048 16.818 0.2961 -0.2391 0.6001 + 1098CDL2 H18D 1972 12.843 1.053 16.789 0.6177 0.2449 1.8908 + 1098CDL2 H18E 1973 12.685 1.088 16.727 2.8664 -1.8392 -1.5910 + 1098CDL2 H18F 1974 12.713 0.943 16.845 -0.7096 -0.4896 -1.1627 + 1098CDL2 CC3 1975 12.489 0.133 18.545 -0.1323 0.1907 0.0647 + 1098CDL2 H3R 1976 12.515 0.228 18.493 -0.9285 0.0468 -0.5895 + 1098CDL2 H3S 1977 12.565 0.109 18.623 0.9074 0.8450 -0.7261 + 1098CDL2 CC4 1978 12.521 0.021 18.446 0.1105 0.6084 -0.3208 + 1098CDL2 H4R 1979 12.625 0.032 18.408 -0.1094 -0.3302 -1.2196 + 1098CDL2 H4S 1980 12.506 -0.080 18.490 0.7905 2.2952 3.8379 + 1098CDL2 CC5 1981 12.435 0.027 18.319 -0.5029 -0.2144 0.0585 + 1098CDL2 H5R 1982 12.469 0.116 18.262 0.5303 -0.7279 -0.1441 + 1098CDL2 H5S 1983 12.329 0.036 18.351 -0.7836 1.7232 -1.4095 + 1098CDL2 CC6 1984 12.454 -0.100 18.236 -0.2948 0.0114 -0.2587 + 1098CDL2 H6R 1985 12.430 -0.199 18.282 0.7379 -0.0502 0.1611 + 1098CDL2 H6S 1986 12.563 -0.099 18.215 -0.1362 0.5420 0.5928 + 1098CDL2 CC7 1987 12.384 -0.089 18.100 -0.4635 0.4531 -0.1275 + 1098CDL2 H7R 1988 12.347 0.013 18.075 -0.0442 0.4983 -0.5674 + 1098CDL2 H7S 1989 12.297 -0.157 18.105 -0.3177 0.3579 1.2608 + 1098CDL2 CC8 1990 12.466 -0.131 17.979 0.1674 0.0949 0.4161 + 1098CDL2 H8R 1991 12.494 -0.239 17.984 -0.5575 -0.0896 0.5367 + 1098CDL2 H8S 1992 12.397 -0.130 17.892 0.5478 -0.0669 0.1167 + 1098CDL2 CC9 1993 12.584 -0.040 17.960 0.3850 -0.2585 0.1044 + 1098CDL2 H9R 1994 12.669 -0.061 18.026 0.9722 -0.2606 -0.6211 + 1098CDL2 CC10 1995 12.603 0.050 17.862 -0.1438 0.1381 0.3868 + 1098CDL2 H10R 1996 12.696 0.109 17.866 -0.2578 0.2907 0.8410 + 1098CDL2 CC11 1997 12.503 0.084 17.755 0.3191 0.4674 0.0594 + 1098CDL2 H11R 1998 12.505 0.191 17.724 1.5090 1.0846 2.2749 + 1098CDL2 H11S 1999 12.399 0.072 17.790 -0.3855 -1.6434 -2.6835 + 1098CDL2 CC12 2000 12.519 -0.006 17.632 -0.3633 0.2265 0.1456 + 1098CDL2 H12R 2001 12.515 -0.115 17.655 -0.5825 0.1460 -0.2983 + 1098CDL2 H12S 2002 12.614 0.001 17.574 -1.3455 -1.2531 -1.6622 + 1098CDL2 CC13 2003 12.406 0.025 17.533 -0.2665 0.2613 0.0551 + 1098CDL2 H13R 2004 12.407 -0.050 17.451 0.4394 -1.5167 1.6534 + 1098CDL2 H13S 2005 12.307 0.013 17.582 0.7501 0.2631 2.1526 + 1098CDL2 CC14 2006 12.418 0.158 17.460 0.0593 0.2558 0.0985 + 1098CDL2 H14R 2007 12.524 0.163 17.426 0.5694 -1.5705 1.4318 + 1098CDL2 H14S 2008 12.395 0.244 17.527 -0.3381 0.8266 -0.7642 + 1098CDL2 CC15 2009 12.318 0.168 17.345 -0.0208 0.1286 0.1632 + 1098CDL2 H15R 2010 12.319 0.068 17.297 0.2168 -0.6350 1.7746 + 1098CDL2 H15S 2011 12.354 0.244 17.272 1.8332 -0.1075 0.8155 + 1098CDL2 CC16 2012 12.172 0.191 17.384 -0.0199 0.2855 0.0526 + 1098CDL2 H16R 2013 12.138 0.111 17.453 0.4628 0.4400 0.4701 + 1098CDL2 H16S 2014 12.166 0.280 17.449 -0.1536 -0.9875 1.8157 + 1098CDL2 CC17 2015 12.090 0.208 17.256 0.2380 0.2989 -0.1069 + 1098CDL2 H17R 2016 12.135 0.290 17.196 -1.0627 0.3833 -0.9675 + 1098CDL2 H17S 2017 12.090 0.115 17.195 1.4466 0.4679 -0.3780 + 1098CDL2 CC18 2018 11.947 0.247 17.291 0.1406 -0.6601 0.5854 + 1098CDL2 H18R 2019 11.953 0.343 17.348 -2.3304 0.0131 -0.2850 + 1098CDL2 H18S 2020 11.889 0.272 17.199 0.6116 0.9538 0.7201 + 1098CDL2 H18T 2021 11.894 0.166 17.345 -3.8158 0.1956 -1.9408 + 1098CDL2 CD3 2022 12.217 0.610 18.506 0.1117 -0.8827 -0.0269 + 1098CDL2 H3X 2023 12.247 0.508 18.475 0.3115 -0.8596 0.0808 + 1098CDL2 H3Y 2024 12.297 0.655 18.570 -1.1068 0.3396 0.6358 + 1098CDL2 CD4 2025 12.194 0.698 18.383 -0.3079 -0.3975 0.3843 + 1098CDL2 H4X 2026 12.103 0.660 18.332 0.6931 -1.5675 -0.5391 + 1098CDL2 H4Y 2027 12.184 0.805 18.412 -0.5098 -0.7680 1.7084 + 1098CDL2 CD5 2028 12.319 0.690 18.295 -0.5010 1.0149 -0.0092 + 1098CDL2 H5X 2029 12.408 0.722 18.354 -1.6719 2.0959 1.1911 + 1098CDL2 H5Y 2030 12.327 0.581 18.276 -0.9610 0.4410 3.0618 + 1098CDL2 CD6 2031 12.319 0.761 18.160 -0.5354 0.4588 -0.3143 + 1098CDL2 H6X 2032 12.226 0.724 18.112 0.4438 -2.9248 0.3873 + 1098CDL2 H6Y 2033 12.301 0.870 18.172 1.1208 0.5752 1.1578 + 1098CDL2 CD7 2034 12.446 0.717 18.088 -0.3602 0.1237 0.2100 + 1098CDL2 H7X 2035 12.476 0.613 18.112 -1.7191 -0.0965 0.9012 + 1098CDL2 H7Y 2036 12.535 0.776 18.119 1.2493 -1.6718 -0.9171 + 1098CDL2 CD8 2037 12.429 0.741 17.937 0.1249 0.4733 0.1977 + 1098CDL2 H8X 2038 12.350 0.683 17.884 0.4224 0.3638 -0.1275 + 1098CDL2 H8Y 2039 12.407 0.847 17.915 2.3831 0.3474 -2.7651 + 1098CDL2 CD9 2040 12.554 0.712 17.858 -0.0239 -0.2136 0.2186 + 1098CDL2 H9X 2041 12.639 0.674 17.916 1.1907 -0.0448 -1.4534 + 1098CDL2 CD10 2042 12.569 0.730 17.726 0.2107 -0.2097 0.2393 + 1098CDL2 H10X 2043 12.672 0.719 17.688 0.9253 3.7632 0.8800 + 1098CDL2 CD11 2044 12.468 0.784 17.629 0.3346 -0.2039 0.1098 + 1098CDL2 H11X 2045 12.518 0.864 17.570 0.5323 -0.5469 -0.1929 + 1098CDL2 H11Y 2046 12.371 0.813 17.674 -0.0093 1.4603 -1.6987 + 1098CDL2 CD12 2047 12.441 0.673 17.527 -0.0842 -0.3397 0.3787 + 1098CDL2 H12X 2048 12.533 0.648 17.471 0.5183 -1.3234 1.7760 + 1098CDL2 H12Y 2049 12.409 0.580 17.580 -1.5253 -0.3555 -0.5248 + 1098CDL2 CD13 2050 12.339 0.702 17.417 0.4105 -0.2153 -0.0520 + 1098CDL2 H13X 2051 12.241 0.739 17.455 -0.0090 0.9119 -2.2058 + 1098CDL2 H13Y 2052 12.384 0.779 17.351 -1.9534 -0.7513 -2.2811 + 1098CDL2 CD14 2053 12.319 0.580 17.327 0.2755 -0.0531 -0.2292 + 1098CDL2 H14X 2054 12.273 0.497 17.385 -0.9435 -0.2743 -1.5059 + 1098CDL2 H14Y 2055 12.415 0.547 17.281 -0.2434 1.2091 -2.2506 + 1098CDL2 CD15 2056 12.225 0.611 17.210 0.1741 -0.2699 -0.2071 + 1098CDL2 H15X 2057 12.258 0.702 17.155 0.1799 -0.5886 -0.7413 + 1098CDL2 H15Y 2058 12.229 0.534 17.130 -1.7541 0.9406 -1.4960 + 1098CDL2 CD16 2059 12.081 0.627 17.259 0.2560 -0.8234 0.1951 + 1098CDL2 H16X 2060 12.068 0.701 17.342 -0.2481 -0.2485 -0.3955 + 1098CDL2 H16Y 2061 12.047 0.532 17.305 0.7721 -1.4444 -0.6960 + 1098CDL2 CD17 2062 11.994 0.673 17.142 0.5991 -0.1918 0.1703 + 1098CDL2 H17X 2063 11.887 0.654 17.164 1.0163 -1.0744 1.4753 + 1098CDL2 H17Y 2064 12.014 0.617 17.049 1.0932 -1.0095 0.7697 + 1098CDL2 CD18 2065 12.008 0.823 17.119 0.3109 -0.2349 -0.2761 + 1098CDL2 H18X 2066 12.113 0.840 17.086 0.0484 0.2339 -0.8489 + 1098CDL2 H18Y 2067 11.990 0.884 17.211 -0.5762 -0.1111 -0.5353 + 1098CDL2 H18Z 2068 11.939 0.860 17.040 -2.8109 -1.7847 1.6980 + 1099CDL2 C3 2069 13.828 0.535 18.741 -0.4820 -0.1548 0.2901 + 1099CDL2 HG31 2070 13.734 0.596 18.739 0.3125 1.0498 -0.1491 + 1099CDL2 HG32 2071 13.857 0.503 18.639 0.6901 0.6530 0.3797 + 1099CDL2 P3 2072 14.019 0.709 18.744 -0.4112 0.1395 0.2311 + 1099CDL2 OP33 2073 14.159 0.671 18.714 -0.4457 0.0828 0.1577 + 1099CDL2 OP34 2074 14.014 0.837 18.817 -0.1950 -0.0683 0.6103 + 1099CDL2 OP31 2075 13.928 0.600 18.819 -0.0704 -0.3493 -0.0656 + 1099CDL2 OP32 2076 13.944 0.738 18.606 0.0431 0.0800 -0.0349 + 1099CDL2 C31 2077 13.991 0.847 18.526 0.3805 0.0824 0.1752 + 1099CDL2 H31J 2078 14.000 0.945 18.577 -1.7261 1.3654 -1.9184 + 1099CDL2 H31K 2079 14.090 0.819 18.484 1.2935 -0.1650 2.4877 + 1099CDL2 C2 2080 13.789 0.399 18.801 0.0213 -0.3629 0.1532 + 1099CDL2 HG22 2081 13.696 0.359 18.755 -0.6448 1.6680 -0.2425 + 1099CDL2 OG12 2082 13.765 0.427 18.939 0.3241 0.0127 0.1377 + 1099CDL2 HO12 2083 13.820 0.504 18.951 -0.0200 0.2916 -0.1034 + 1099CDL2 C1 2084 13.903 0.296 18.788 -0.0045 -0.4215 0.3095 + 1099CDL2 HG11 2085 13.998 0.341 18.822 0.1671 0.3964 -1.2543 + 1099CDL2 HG12 2086 13.869 0.220 18.861 0.3393 0.1460 1.0547 + 1099CDL2 P1 2087 14.054 0.214 18.586 -0.0780 0.0533 0.3404 + 1099CDL2 OP13 2088 14.030 0.117 18.477 -1.4620 0.3027 0.4114 + 1099CDL2 OP14 2089 14.160 0.187 18.686 -0.0526 0.2380 0.3605 + 1099CDL2 OP11 2090 13.913 0.239 18.657 -0.2396 0.8295 -0.2538 + 1099CDL2 OP12 2091 14.063 0.358 18.517 1.1901 -0.2029 -0.0338 + 1099CDL2 C11 2092 13.972 0.377 18.408 0.7696 0.2181 0.3881 + 1099CDL2 H11J 2093 13.867 0.376 18.444 0.4826 -0.0199 -0.4240 + 1099CDL2 H11K 2094 13.981 0.292 18.336 -2.0891 1.8426 -1.8990 + 1099CDL2 C12 2095 13.990 0.511 18.335 -0.0865 -0.0640 -0.3466 + 1099CDL2 H12J 2096 14.014 0.583 18.417 0.1327 0.7552 -1.1412 + 1099CDL2 O12 2097 13.880 0.559 18.258 -0.5000 -0.2842 0.1118 + 1099CDL2 CA1 2098 13.834 0.478 18.163 -0.5080 -0.2948 0.1094 + 1099CDL2 OA1 2099 13.853 0.357 18.159 -0.0274 -0.2067 -0.2053 + 1099CDL2 CA2 2100 13.739 0.551 18.069 -0.3978 -0.3201 -0.0112 + 1099CDL2 H2A 2101 13.696 0.642 18.115 1.1240 1.6953 -2.5336 + 1099CDL2 H2B 2102 13.657 0.480 18.046 0.5721 -0.7340 -2.2769 + 1099CDL2 C13 2103 14.122 0.501 18.256 0.4109 0.0826 0.4153 + 1099CDL2 H13J 2104 14.110 0.416 18.185 -0.0512 0.3239 0.2138 + 1099CDL2 H13K 2105 14.201 0.472 18.328 0.5750 1.2696 0.7110 + 1099CDL2 O13 2106 14.166 0.618 18.187 0.4322 -0.2329 -0.0928 + 1099CDL2 CB1 2107 14.174 0.612 18.054 0.1905 0.1943 -0.1335 + 1099CDL2 OB1 2108 14.174 0.510 17.987 0.7965 -0.0250 0.1940 + 1099CDL2 CB2 2109 14.200 0.753 18.005 -0.5291 0.2613 -0.3153 + 1099CDL2 H2D 2110 14.297 0.787 18.047 -0.9466 0.4575 0.4841 + 1099CDL2 H2E 2111 14.119 0.815 18.050 0.5107 2.1725 -1.0526 + 1099CDL2 C32 2112 13.897 0.880 18.409 0.1672 0.0950 0.3362 + 1099CDL2 H32J 2113 13.861 0.791 18.353 0.6376 0.3049 -0.2989 + 1099CDL2 O32 2114 13.794 0.961 18.464 0.1423 -0.0034 0.4460 + 1099CDL2 CC1 2115 13.673 0.948 18.409 0.2702 0.1609 0.1266 + 1099CDL2 OC1 2116 13.648 0.871 18.318 -0.2676 -0.1536 0.5275 + 1099CDL2 CC2 2117 13.580 1.011 18.512 0.0512 -0.3072 0.2050 + 1099CDL2 H2R 2118 13.628 0.987 18.609 0.8167 -0.3097 -0.1773 + 1099CDL2 H2S 2119 13.570 1.121 18.500 0.7962 -0.0784 1.7134 + 1099CDL2 C33 2120 13.975 0.974 18.316 0.2350 -0.4131 -0.1285 + 1099CDL2 H33J 2121 14.021 1.054 18.379 -1.7711 -0.2772 1.1470 + 1099CDL2 H33K 2122 14.056 0.911 18.272 -0.4351 -1.6478 0.4250 + 1099CDL2 O33 2123 13.885 1.026 18.218 -0.0347 0.3106 0.5040 + 1099CDL2 CD1 2124 13.945 1.081 18.113 -0.0737 0.2448 0.4296 + 1099CDL2 OD1 2125 14.066 1.091 18.101 -0.0222 -0.1388 0.6772 + 1099CDL2 CD2 2126 13.851 1.133 18.005 -0.1452 0.1879 0.4718 + 1099CDL2 H2X 2127 13.907 1.184 17.924 -3.2930 0.2364 -1.6988 + 1099CDL2 H2Y 2128 13.779 1.203 18.052 -0.4171 1.1218 -1.3638 + 1099CDL2 CA3 2129 13.815 0.584 17.940 -0.4914 -1.5783 -0.3897 + 1099CDL2 H3A 2130 13.892 0.508 17.914 1.2702 0.6373 -1.6407 + 1099CDL2 H3B 2131 13.871 0.678 17.958 -1.3638 -1.2131 0.4065 + 1099CDL2 CA4 2132 13.734 0.586 17.810 0.0041 0.2959 -0.6672 + 1099CDL2 H4A 2133 13.648 0.655 17.821 -0.3502 -0.4692 1.2606 + 1099CDL2 H4B 2134 13.686 0.486 17.804 -0.7693 0.6379 0.0178 + 1099CDL2 CA5 2135 13.809 0.619 17.680 -0.0604 0.0720 -0.7597 + 1099CDL2 H5A 2136 13.868 0.713 17.683 0.2416 -0.1705 1.0733 + 1099CDL2 H5B 2137 13.879 0.534 17.674 -1.2338 -0.9124 -0.5409 + 1099CDL2 CA6 2138 13.720 0.618 17.555 -0.4900 -0.0835 -0.4534 + 1099CDL2 H6A 2139 13.675 0.517 17.548 -1.0390 0.0341 1.2842 + 1099CDL2 H6B 2140 13.636 0.688 17.574 0.4399 1.2506 -1.2372 + 1099CDL2 CA7 2141 13.789 0.647 17.422 -0.2418 0.3814 -0.2319 + 1099CDL2 H7A 2142 13.872 0.574 17.408 -1.7071 -1.3021 -0.0682 + 1099CDL2 H7B 2143 13.828 0.751 17.422 1.6258 -0.3162 -1.1589 + 1099CDL2 CA8 2144 13.697 0.647 17.300 -1.0405 -0.4453 0.3657 + 1099CDL2 H8A 2145 13.649 0.547 17.298 -4.2268 1.0973 -1.5861 + 1099CDL2 H8B 2146 13.613 0.719 17.310 0.4655 1.3683 -0.0143 + 1099CDL2 CA9 2147 13.773 0.660 17.171 -0.5899 -0.7464 0.5806 + 1099CDL2 H9A 2148 13.883 0.650 17.173 -0.5077 0.5604 1.4968 + 1099CDL2 CA10 2149 13.713 0.680 17.052 0.2121 0.6296 0.4151 + 1099CDL2 H10A 2150 13.780 0.703 16.968 -0.1746 0.9230 0.1993 + 1099CDL2 CA11 2151 13.568 0.673 17.016 0.2513 0.2882 0.3076 + 1099CDL2 H11A 2152 13.511 0.707 17.105 0.2142 -1.3757 0.9251 + 1099CDL2 H11B 2153 13.532 0.573 16.983 1.0135 0.5294 -1.2299 + 1099CDL2 CA12 2154 13.541 0.769 16.900 -0.3436 -0.2996 -0.0490 + 1099CDL2 H12A 2155 13.545 0.870 16.946 -2.2623 -0.0040 -0.5266 + 1099CDL2 H12B 2156 13.632 0.740 16.842 0.7959 -0.8813 2.0332 + 1099CDL2 CA13 2157 13.401 0.757 16.840 -0.4518 0.2133 0.0716 + 1099CDL2 H13A 2158 13.339 0.731 16.927 -1.7194 1.8580 -0.3397 + 1099CDL2 H13B 2159 13.411 0.672 16.768 2.9722 0.7593 -0.1171 + 1099CDL2 CA14 2160 13.356 0.888 16.775 0.1509 0.8013 0.8370 + 1099CDL2 H14A 2161 13.358 0.965 16.854 4.1385 1.2623 0.3511 + 1099CDL2 H14B 2162 13.452 0.891 16.719 1.4436 -1.0015 2.9257 + 1099CDL2 CA15 2163 13.217 0.890 16.711 0.2268 -0.7046 0.6437 + 1099CDL2 H15A 2164 13.192 0.997 16.696 0.5578 -0.3443 2.5701 + 1099CDL2 H15B 2165 13.126 0.857 16.766 -0.3476 1.8439 1.2342 + 1099CDL2 CA16 2166 13.211 0.797 16.590 -0.1301 -0.8131 0.7322 + 1099CDL2 H16A 2167 13.279 0.710 16.581 -0.2394 -0.5904 -2.3281 + 1099CDL2 H16B 2168 13.118 0.757 16.544 2.6209 -3.4184 -2.6133 + 1099CDL2 CA17 2169 13.278 0.851 16.464 -1.0126 -0.2241 0.5363 + 1099CDL2 H17A 2170 13.387 0.875 16.463 -0.4936 -2.5998 -0.3906 + 1099CDL2 H17B 2171 13.258 0.960 16.463 1.0713 0.1586 -2.3855 + 1099CDL2 CA18 2172 13.254 0.760 16.344 -0.0086 -0.3701 0.4269 + 1099CDL2 H18A 2173 13.256 0.653 16.374 2.8744 0.0004 1.5201 + 1099CDL2 H18B 2174 13.159 0.784 16.291 0.3562 3.0500 1.3109 + 1099CDL2 H18C 2175 13.333 0.772 16.267 -0.4180 1.2075 0.2516 + 1099CDL2 CB3 2176 14.206 0.767 17.853 -0.3519 -0.1264 -0.3516 + 1099CDL2 H3D 2177 14.120 0.713 17.810 0.9422 0.3345 -3.5699 + 1099CDL2 H3E 2178 14.300 0.720 17.816 -0.2403 -0.0887 -0.1054 + 1099CDL2 CB4 2179 14.211 0.910 17.797 0.4157 -0.1153 -0.2488 + 1099CDL2 H4D 2180 14.192 0.914 17.688 2.8915 0.4038 -0.6694 + 1099CDL2 H4E 2181 14.129 0.961 17.851 -0.2357 -1.8208 0.3684 + 1099CDL2 CB5 2182 14.338 0.990 17.828 0.3243 0.1588 -0.5998 + 1099CDL2 H5D 2183 14.361 0.988 17.937 2.0743 -1.3260 -0.9998 + 1099CDL2 H5E 2184 14.428 0.940 17.786 0.2897 0.6039 -1.1973 + 1099CDL2 CB6 2185 14.333 1.138 17.790 0.4315 0.2068 -0.4184 + 1099CDL2 H6D 2186 14.417 1.188 17.842 0.0544 -0.5134 0.8675 + 1099CDL2 H6E 2187 14.243 1.183 17.836 0.9888 0.3727 0.5119 + 1099CDL2 CB7 2188 14.348 1.170 17.641 0.3792 -0.2460 -0.5254 + 1099CDL2 H7D 2189 14.438 1.120 17.598 -0.6845 -1.9361 -0.8000 + 1099CDL2 H7E 2190 14.260 1.126 17.589 1.3233 -3.3409 0.4661 + 1099CDL2 CB8 2191 14.348 1.318 17.602 -0.4077 -0.0693 0.1484 + 1099CDL2 H8D 2192 14.350 1.323 17.491 1.2690 -1.3160 0.1020 + 1099CDL2 H8E 2193 14.252 1.365 17.632 -0.5678 -0.2391 -0.1173 + 1099CDL2 CB9 2194 14.461 1.395 17.664 -0.0820 -0.6726 0.3171 + 1099CDL2 H9D 2195 14.454 1.406 17.773 -1.1165 -0.2439 0.2102 + 1099CDL2 CB10 2196 14.578 1.439 17.615 -0.5056 0.0713 -0.0230 + 1099CDL2 H10D 2197 14.639 1.501 17.683 -0.5772 1.2890 -1.0809 + 1099CDL2 CB11 2198 14.618 1.444 17.471 0.4977 -0.2384 0.2445 + 1099CDL2 H11D 2199 14.708 1.379 17.457 0.9545 0.4019 0.2135 + 1099CDL2 H11E 2200 14.534 1.408 17.408 0.9629 -0.9376 0.0233 + 1099CDL2 CB12 2201 14.631 1.590 17.430 0.1244 -0.2172 0.2058 + 1099CDL2 H12D 2202 14.535 1.644 17.439 0.0943 -0.0764 -0.9377 + 1099CDL2 H12E 2203 14.707 1.648 17.488 -0.0638 1.7728 -1.5178 + 1099CDL2 CB13 2204 14.677 1.591 17.284 0.0876 0.2683 0.1775 + 1099CDL2 H13D 2205 14.760 1.516 17.287 1.8198 2.2390 1.6845 + 1099CDL2 H13E 2206 14.597 1.568 17.210 0.3921 0.2848 -0.1643 + 1099CDL2 CB14 2207 14.732 1.729 17.245 0.5664 0.0212 0.0043 + 1099CDL2 H14D 2208 14.650 1.803 17.251 -0.2433 -0.9647 1.1626 + 1099CDL2 H14E 2209 14.802 1.773 17.319 0.7725 3.0339 -1.9841 + 1099CDL2 CB15 2210 14.797 1.744 17.108 0.0277 -0.3098 -0.3061 + 1099CDL2 H15D 2211 14.721 1.699 17.041 1.8685 -1.2464 -1.7773 + 1099CDL2 H15E 2212 14.891 1.685 17.106 0.8240 0.9587 -1.0096 + 1099CDL2 CB16 2213 14.831 1.888 17.067 0.0114 -0.3163 -0.3341 + 1099CDL2 H16D 2214 14.748 1.959 17.090 -0.4182 -0.4143 -1.5887 + 1099CDL2 H16E 2215 14.917 1.917 17.131 -0.8682 0.1302 0.6532 + 1099CDL2 CB17 2216 14.875 1.899 16.921 0.2256 0.2184 -0.2324 + 1099CDL2 H17D 2217 14.944 1.815 16.900 -0.7327 -0.2383 -1.5545 + 1099CDL2 H17E 2218 14.782 1.874 16.867 0.7844 0.2976 -1.2260 + 1099CDL2 CB18 2219 14.930 2.030 16.866 0.0915 0.0262 -0.8174 + 1099CDL2 H18D 2220 15.023 2.061 16.918 -1.5427 0.1279 2.0777 + 1099CDL2 H18E 2221 14.858 2.110 16.896 -0.1053 -0.5105 0.1362 + 1099CDL2 H18F 2222 14.922 2.021 16.756 1.2350 -0.2510 -0.8796 + 1099CDL2 CC3 2223 13.438 0.954 18.520 -0.0295 -0.1200 0.1669 + 1099CDL2 H3R 2224 13.441 0.845 18.539 0.4262 0.1894 1.8908 + 1099CDL2 H3S 2225 13.393 1.006 18.607 -1.3763 -3.4656 1.4714 + 1099CDL2 CC4 2226 13.340 0.986 18.406 0.3541 0.2473 -0.0605 + 1099CDL2 H4R 2227 13.263 0.907 18.403 0.5773 -0.0643 2.2219 + 1099CDL2 H4S 2228 13.400 0.990 18.313 0.9037 -2.2756 0.1920 + 1099CDL2 CC5 2229 13.262 1.117 18.419 0.3613 0.2906 -0.4811 + 1099CDL2 H5R 2230 13.329 1.203 18.443 -0.3848 1.3188 -2.0443 + 1099CDL2 H5S 2231 13.196 1.101 18.506 -0.1355 -1.1712 -1.1215 + 1099CDL2 CC6 2232 13.163 1.141 18.305 0.3369 0.3171 -0.4433 + 1099CDL2 H6R 2233 13.093 1.056 18.314 0.5160 -0.0829 -2.8501 + 1099CDL2 H6S 2234 13.212 1.134 18.205 1.1279 -0.0802 -0.0358 + 1099CDL2 CC7 2235 13.104 1.282 18.301 0.5959 0.4429 0.0804 + 1099CDL2 H7R 2236 13.184 1.359 18.308 0.4809 0.3720 2.3722 + 1099CDL2 H7S 2237 13.029 1.291 18.383 0.5234 -0.9822 0.1637 + 1099CDL2 CC8 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+ 1100CDL2 H15E 2460 3.851 10.639 16.202 0.4902 -4.3902 -4.3258 + 1100CDL2 CB16 2461 3.844 10.440 16.268 0.1694 -0.0179 0.0196 + 1100CDL2 H16D 2462 3.776 10.356 16.293 -3.1551 2.1522 -1.6681 + 1100CDL2 H16E 2463 3.915 10.429 16.353 2.3045 1.3548 -1.5889 + 1100CDL2 CB17 2464 3.906 10.391 16.138 -0.1033 0.2440 -0.2100 + 1100CDL2 H17D 2465 3.971 10.471 16.094 -0.8733 0.7179 -0.4915 + 1100CDL2 H17E 2466 3.964 10.298 16.156 2.8256 2.0307 -0.1737 + 1100CDL2 CB18 2467 3.809 10.380 16.021 0.3297 -0.1816 -0.5396 + 1100CDL2 H18D 2468 3.762 10.477 15.994 1.7800 1.2906 2.1850 + 1100CDL2 H18E 2469 3.873 10.336 15.941 6.3632 0.8664 3.6775 + 1100CDL2 H18F 2470 3.727 10.308 16.043 0.1783 -0.2863 -1.4225 + 1100CDL2 CC3 2471 4.223 12.102 16.812 -0.0562 0.2834 0.0956 + 1100CDL2 H3R 2472 4.176 12.186 16.755 0.9830 1.6162 1.1991 + 1100CDL2 H3S 2473 4.213 12.012 16.748 0.6201 -0.7980 1.4891 + 1100CDL2 CC4 2474 4.370 12.142 16.824 -0.0428 0.1944 0.2547 + 1100CDL2 H4R 2475 4.431 12.058 16.864 -1.5202 0.7192 3.5936 + 1100CDL2 H4S 2476 4.374 12.239 16.879 0.4433 0.4765 -0.2801 + 1100CDL2 CC5 2477 4.434 12.179 16.690 0.4344 -0.4288 0.2865 + 1100CDL2 H5R 2478 4.391 12.279 16.666 -0.8325 -1.6343 -2.4851 + 1100CDL2 H5S 2479 4.542 12.198 16.703 0.4193 1.6374 -2.4486 + 1100CDL2 CC6 2480 4.409 12.079 16.577 0.0231 0.7801 -0.6948 + 1100CDL2 H6R 2481 4.301 12.095 16.553 -0.0409 -0.3760 -1.1868 + 1100CDL2 H6S 2482 4.425 11.980 16.625 1.0268 1.7782 1.0208 + 1100CDL2 CC7 2483 4.508 12.105 16.464 0.4734 0.3060 -0.4062 + 1100CDL2 H7R 2484 4.475 12.055 16.371 -1.7199 1.0525 -0.0383 + 1100CDL2 H7S 2485 4.604 12.067 16.507 0.3128 0.8371 0.4259 + 1100CDL2 CC8 2486 4.547 12.251 16.437 0.6721 0.4470 0.5619 + 1100CDL2 H8R 2487 4.627 12.246 16.361 1.2241 -0.3378 1.1933 + 1100CDL2 H8S 2488 4.595 12.289 16.530 0.9443 -0.4084 0.7727 + 1100CDL2 CC9 2489 4.432 12.336 16.390 0.5414 -0.2222 -0.3199 + 1100CDL2 H9R 2490 4.337 12.323 16.443 -0.9525 2.6621 -2.2373 + 1100CDL2 CC10 2491 4.432 12.414 16.281 -0.0421 0.1770 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-0.3442 -1.1855 -0.3732 + 1100CDL2 CC16 2508 4.790 13.009 16.295 0.7533 -0.3817 0.0433 + 1100CDL2 H16R 2509 4.751 13.086 16.225 2.9851 0.5017 -0.2251 + 1100CDL2 H16S 2510 4.897 12.987 16.274 0.5317 -0.4551 -0.9969 + 1100CDL2 CC17 2511 4.797 13.059 16.439 0.1042 0.3358 -0.1515 + 1100CDL2 H17R 2512 4.851 12.979 16.495 0.5170 1.5361 1.1690 + 1100CDL2 H17S 2513 4.860 13.149 16.455 1.1667 -0.5227 0.5358 + 1100CDL2 CC18 2514 4.671 13.081 16.522 -0.2222 -0.2803 -0.4955 + 1100CDL2 H18R 2515 4.625 12.981 16.539 -2.6038 0.9606 0.2866 + 1100CDL2 H18S 2516 4.599 13.134 16.456 1.3454 -0.1696 -2.1385 + 1100CDL2 H18T 2517 4.682 13.125 16.624 0.5721 2.5571 -1.7872 + 1100CDL2 CD3 2518 4.702 11.972 16.947 -0.7881 -0.2019 -0.0863 + 1100CDL2 H3X 2519 4.644 12.067 16.946 0.3888 0.5357 0.2922 + 1100CDL2 H3Y 2520 4.775 11.982 17.030 1.0804 1.1488 -1.8804 + 1100CDL2 CD4 2521 4.784 11.977 16.817 0.0490 -0.2526 0.4217 + 1100CDL2 H4X 2522 4.715 11.977 16.730 -1.2969 0.5279 1.4912 + 1100CDL2 H4Y 2523 4.845 11.885 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16.450 -0.9313 0.2398 -0.4635 + 1100CDL2 CD11 2540 5.022 12.429 16.334 -0.2029 0.0216 0.1171 + 1100CDL2 H11X 2541 4.920 12.391 16.313 -0.8867 1.3832 0.9599 + 1100CDL2 H11Y 2542 5.084 12.337 16.333 1.2460 1.0058 -2.2525 + 1100CDL2 CD12 2543 5.064 12.511 16.212 0.1417 -0.2261 0.0901 + 1100CDL2 H12X 2544 5.173 12.531 16.221 0.5231 -1.4536 -1.6126 + 1100CDL2 H12Y 2545 5.003 12.603 16.220 0.0911 -0.4103 1.7497 + 1100CDL2 CD13 2546 5.042 12.439 16.078 -0.3758 0.2072 -0.0623 + 1100CDL2 H13X 2547 5.060 12.330 16.092 -1.8075 0.0231 0.4250 + 1100CDL2 H13Y 2548 4.931 12.438 16.069 -0.3520 2.4140 -0.5796 + 1100CDL2 CD14 2549 5.111 12.507 15.960 -0.3211 -0.2137 -0.2749 + 1100CDL2 H14X 2550 5.086 12.456 15.865 3.3542 -1.1562 -0.7420 + 1100CDL2 H14Y 2551 5.090 12.616 15.955 1.0473 0.0550 -0.4618 + 1100CDL2 CD15 2552 5.263 12.494 15.977 -0.3183 -0.6002 -0.6286 + 1100CDL2 H15X 2553 5.304 12.553 16.061 -1.6801 -0.3690 -0.1312 + 1100CDL2 H15Y 2554 5.266 12.384 15.995 -0.9110 -0.4741 0.2315 + 1100CDL2 CD16 2555 5.326 12.536 15.844 -0.1942 0.6510 -0.1735 + 1100CDL2 H16X 2556 5.290 12.640 15.831 -1.8718 -0.0014 -0.7519 + 1100CDL2 H16Y 2557 5.281 12.476 15.762 0.9470 0.0653 -0.3770 + 1100CDL2 CD17 2558 5.479 12.533 15.840 -0.2050 -0.5309 0.2668 + 1100CDL2 H17X 2559 5.517 12.557 15.738 -1.3155 1.7733 0.3863 + 1100CDL2 H17Y 2560 5.505 12.425 15.847 -1.6702 -0.7116 3.0072 + 1100CDL2 CD18 2561 5.555 12.609 15.948 0.1913 -0.2450 -0.2114 + 1100CDL2 H18X 2562 5.661 12.579 15.948 -0.3792 -2.2161 -0.2788 + 1100CDL2 H18Y 2563 5.542 12.719 15.934 0.6013 -0.4771 -2.5140 + 1100CDL2 H18Z 2564 5.503 12.580 16.042 1.1213 1.6522 0.8969 + 1101CDL2 C3 2565 1.456 5.622 17.137 -0.2619 -0.1227 -0.1698 + 1101CDL2 HG31 2566 1.444 5.646 17.244 0.3693 -0.6704 0.0189 + 1101CDL2 HG32 2567 1.501 5.712 17.092 -1.9481 1.4617 1.3144 + 1101CDL2 P3 2568 1.267 5.680 16.952 0.0537 -0.0179 -0.1034 + 1101CDL2 OP33 2569 1.301 5.823 16.967 0.1600 -0.1324 0.7340 + 1101CDL2 OP34 2570 1.287 5.602 16.827 -0.2618 -0.3034 0.0132 + 1101CDL2 OP31 2571 1.325 5.605 17.081 -0.4124 0.0421 0.1432 + 1101CDL2 OP32 2572 1.108 5.685 16.970 0.0108 0.5269 -0.6337 + 1101CDL2 C31 2573 1.016 5.665 16.863 -0.4746 0.2870 -0.1792 + 1101CDL2 H31J 2574 0.914 5.647 16.905 -0.4820 2.6242 0.8592 + 1101CDL2 H31K 2575 1.045 5.578 16.801 -0.4557 -0.4083 0.8121 + 1101CDL2 C2 2576 1.532 5.490 17.117 -0.0919 -0.1019 0.3611 + 1101CDL2 HG22 2577 1.463 5.415 17.162 1.1202 -0.6109 1.3627 + 1101CDL2 OG12 2578 1.662 5.494 17.175 -0.0582 0.2662 0.2457 + 1101CDL2 HO12 2579 1.660 5.415 17.229 -1.2486 0.1568 0.0403 + 1101CDL2 C1 2580 1.547 5.447 16.970 -1.4186 -0.0517 0.2094 + 1101CDL2 HG11 2581 1.454 5.473 16.916 -1.9193 0.5727 1.3641 + 1101CDL2 HG12 2582 1.632 5.498 16.920 -0.1597 -0.1822 2.2182 + 1101CDL2 P1 2583 1.654 5.204 16.908 -0.2875 0.4164 -0.0974 + 1101CDL2 OP13 2584 1.675 5.107 17.019 -0.1219 0.2995 -0.2225 + 1101CDL2 OP14 2585 1.775 5.279 16.868 0.1187 -0.0426 0.2677 + 1101CDL2 OP11 2586 1.546 5.304 16.969 -0.4201 -0.0615 0.4532 + 1101CDL2 OP12 2587 1.596 5.128 16.779 0.1470 0.1589 -0.1522 + 1101CDL2 C11 2588 1.514 5.191 16.680 -0.5683 0.4103 0.6174 + 1101CDL2 H11J 2589 1.533 5.300 16.672 1.5662 0.0547 0.6877 + 1101CDL2 H11K 2590 1.555 5.145 16.588 -1.6012 -1.4007 1.0533 + 1101CDL2 C12 2591 1.362 5.171 16.692 -0.5491 0.0376 0.2473 + 1101CDL2 H12J 2592 1.353 5.106 16.782 -2.9183 -0.5672 -0.4391 + 1101CDL2 O12 2593 1.309 5.105 16.577 0.2185 -0.0561 -0.0656 + 1101CDL2 CA1 2594 1.341 4.978 16.551 -0.0089 -0.0162 -0.5284 + 1101CDL2 OA1 2595 1.394 4.900 16.629 -0.3812 0.6660 0.4262 + 1101CDL2 CA2 2596 1.312 4.960 16.402 0.0479 0.0564 -0.5359 + 1101CDL2 H2A 2597 1.347 5.050 16.348 1.1080 1.3014 2.1527 + 1101CDL2 H2B 2598 1.201 4.956 16.396 0.0386 0.4632 -0.6444 + 1101CDL2 C13 2599 1.284 5.301 16.718 -0.0292 0.4445 -0.2522 + 1101CDL2 H13J 2600 1.336 5.377 16.656 1.9641 -0.9274 -0.2757 + 1101CDL2 H13K 2601 1.297 5.325 16.826 -0.5332 0.7766 -0.2603 + 1101CDL2 O13 2602 1.147 5.285 16.682 -0.1709 0.2290 0.3754 + 1101CDL2 CB1 2603 1.070 5.213 16.764 -0.4208 0.1461 0.0841 + 1101CDL2 OB1 2604 1.099 5.168 16.873 0.0826 -0.0084 -0.1244 + 1101CDL2 CB2 2605 0.948 5.168 16.684 0.2388 0.5394 -1.1666 + 1101CDL2 H2D 2606 0.905 5.084 16.743 2.5712 0.8936 1.0923 + 1101CDL2 H2E 2607 0.985 5.145 16.582 1.7428 -0.2998 -0.4210 + 1101CDL2 C32 2608 1.004 5.787 16.769 -0.0692 0.4850 0.0438 + 1101CDL2 H32J 2609 1.000 5.865 16.848 -1.4211 -1.1241 1.5779 + 1101CDL2 O32 2610 0.876 5.778 16.707 0.2888 0.1910 -0.6550 + 1101CDL2 CC1 2611 0.859 5.706 16.596 -0.1880 -0.4027 -0.2043 + 1101CDL2 OC1 2612 0.942 5.634 16.543 0.2938 0.0665 -0.1005 + 1101CDL2 CC2 2613 0.718 5.720 16.541 -0.2338 -0.4559 -0.0898 + 1101CDL2 H2R 2614 0.687 5.826 16.540 -0.8750 -0.6539 -1.9111 + 1101CDL2 H2S 2615 0.661 5.664 16.618 0.3269 1.6585 1.8845 + 1101CDL2 C33 2616 1.119 5.822 16.673 0.3697 -0.1035 0.3507 + 1101CDL2 H33J 2617 1.211 5.849 16.727 1.0096 -2.0123 0.2204 + 1101CDL2 H33K 2618 1.156 5.730 16.623 1.8334 1.1608 -0.9021 + 1101CDL2 O33 2619 1.080 5.931 16.589 -0.0529 -0.0148 0.6402 + 1101CDL2 CD1 2620 1.071 6.054 16.639 -0.0324 0.2492 0.0088 + 1101CDL2 OD1 2621 1.114 6.092 16.746 -0.0552 -0.0978 0.1424 + 1101CDL2 CD2 2622 0.998 6.140 16.537 0.1444 0.4146 0.0186 + 1101CDL2 H2X 2623 0.891 6.111 16.542 0.1135 0.3973 -0.7125 + 1101CDL2 H2Y 2624 1.009 6.245 16.572 -0.4238 0.3336 0.4453 + 1101CDL2 CA3 2625 1.386 4.840 16.343 0.7889 0.0576 0.3824 + 1101CDL2 H3A 2626 1.443 4.854 16.249 1.8766 1.0059 1.1675 + 1101CDL2 H3B 2627 1.462 4.799 16.414 0.0695 1.4429 1.9316 + 1101CDL2 CA4 2628 1.296 4.716 16.332 0.4846 0.3475 -0.3815 + 1101CDL2 H4A 2629 1.363 4.627 16.335 1.1994 0.9030 0.2247 + 1101CDL2 H4B 2630 1.230 4.721 16.421 1.1443 0.1964 0.1279 + 1101CDL2 CA5 2631 1.218 4.714 16.201 0.0577 -0.1556 -0.1162 + 1101CDL2 H5A 2632 1.181 4.815 16.173 1.8585 0.4571 -0.3260 + 1101CDL2 H5B 2633 1.125 4.656 16.220 0.5102 -1.3945 -1.6740 + 1101CDL2 CA6 2634 1.298 4.665 16.080 0.0518 0.0313 -0.2107 + 1101CDL2 H6A 2635 1.341 4.565 16.105 3.5160 1.1184 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1.6801 + 1101CDL2 H12B 2652 0.737 4.878 15.652 -1.2526 -1.3256 -2.3241 + 1101CDL2 CA13 2653 0.841 4.789 15.483 0.2620 -0.2749 -0.1298 + 1101CDL2 H13A 2654 0.932 4.733 15.452 0.4764 -0.0585 0.1008 + 1101CDL2 H13B 2655 0.874 4.891 15.450 1.7784 -1.5214 -2.5207 + 1101CDL2 CA14 2656 0.722 4.738 15.403 -0.1586 0.5461 -0.0296 + 1101CDL2 H14A 2657 0.743 4.735 15.294 1.6014 -1.0883 0.3535 + 1101CDL2 H14B 2658 0.629 4.793 15.429 0.7034 0.7806 2.4623 + 1101CDL2 CA15 2659 0.679 4.594 15.431 -0.1133 0.4304 -0.5289 + 1101CDL2 H15A 2660 0.725 4.559 15.525 -0.3219 -0.8787 -0.9099 + 1101CDL2 H15B 2661 0.735 4.531 15.357 -1.4276 0.7085 -1.7636 + 1101CDL2 CA16 2662 0.527 4.576 15.428 -0.0707 -0.0430 0.2236 + 1101CDL2 H16A 2663 0.480 4.626 15.516 0.4914 1.0121 -0.0836 + 1101CDL2 H16B 2664 0.488 4.626 15.337 1.5256 2.1532 0.7310 + 1101CDL2 CA17 2665 0.483 4.431 15.445 0.7038 -0.2787 0.2864 + 1101CDL2 H17A 2666 0.527 4.385 15.537 -1.5909 1.1873 2.1016 + 1101CDL2 H17B 2667 0.521 4.368 15.361 1.2854 -0.0915 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5.720 16.234 -0.8488 1.8967 0.9790 + 1102CDL2 C3 2813 14.134 4.950 18.557 -0.0125 -0.0378 0.2391 + 1102CDL2 HG31 2814 14.131 5.038 18.625 -0.2380 -1.0062 1.4873 + 1102CDL2 HG32 2815 14.201 4.868 18.591 2.6083 1.8775 -0.2864 + 1102CDL2 P3 2816 14.242 5.125 18.401 0.2231 -0.0473 -0.2186 + 1102CDL2 OP33 2817 14.182 5.230 18.486 1.2485 -0.0005 0.4446 + 1102CDL2 OP34 2818 14.386 5.102 18.427 0.2941 0.4494 -0.1716 + 1102CDL2 OP31 2819 14.165 4.987 18.423 -0.0097 0.1603 0.2935 + 1102CDL2 OP32 2820 14.231 5.159 18.245 0.4674 0.1412 -0.1992 + 1102CDL2 C31 2821 14.117 5.144 18.160 0.5101 -0.2467 -0.1889 + 1102CDL2 H31J 2822 14.127 5.234 18.095 0.2422 -0.5538 -0.6624 + 1102CDL2 H31K 2823 14.026 5.159 18.221 -0.8134 -0.7033 -2.0553 + 1102CDL2 C2 2824 13.995 4.884 18.553 0.0888 -0.2063 -0.4159 + 1102CDL2 HG22 2825 13.993 4.816 18.465 -0.0744 0.0596 -0.6177 + 1102CDL2 OG12 2826 13.962 4.821 18.676 0.3165 0.8735 0.2151 + 1102CDL2 HO12 2827 13.943 4.891 18.738 -0.4268 -0.1708 1.1355 + 1102CDL2 C1 2828 13.884 4.987 18.525 -0.3431 -0.5159 0.1605 + 1102CDL2 HG11 2829 13.908 5.040 18.430 -0.5432 -0.2565 0.2572 + 1102CDL2 HG12 2830 13.798 4.923 18.496 0.3837 -0.9293 -1.1125 + 1102CDL2 P1 2831 13.731 5.057 18.733 0.2526 0.2403 0.4507 + 1102CDL2 OP13 2832 13.672 5.193 18.740 -0.1855 0.0967 -0.4136 + 1102CDL2 OP14 2833 13.803 5.007 18.851 0.1042 -0.1992 0.3532 + 1102CDL2 OP11 2834 13.852 5.078 18.630 0.5043 -0.6857 0.5644 + 1102CDL2 OP12 2835 13.620 4.953 18.685 -0.0297 0.5159 0.5154 + 1102CDL2 C11 2836 13.557 4.971 18.558 0.2390 -0.5350 0.2234 + 1102CDL2 H11J 2837 13.571 5.073 18.517 -1.7773 -1.2404 -2.2596 + 1102CDL2 H11K 2838 13.599 4.899 18.485 2.2210 -1.6313 2.4359 + 1102CDL2 C12 2839 13.405 4.947 18.558 0.1379 0.0942 0.2324 + 1102CDL2 H12J 2840 13.389 4.843 18.593 2.6979 -0.9664 -1.7222 + 1102CDL2 O12 2841 13.365 4.968 18.422 -0.2933 0.1778 0.3656 + 1102CDL2 CA1 2842 13.241 4.936 18.383 -0.2582 0.0915 0.3288 + 1102CDL2 OA1 2843 13.165 4.860 18.441 -0.1677 -0.2260 0.0462 + 1102CDL2 CA2 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1126CDL2 H11D 8895 9.785 11.642 15.607 -2.0844 4.2655 1.5463 + 1126CDL2 H11E 8896 9.644 11.734 15.552 -3.2356 -1.2539 0.9992 + 1126CDL2 CB12 8897 9.601 11.572 15.686 -0.4328 0.1449 0.2486 + 1126CDL2 H12D 8898 9.505 11.626 15.696 1.5518 2.9866 4.5634 + 1126CDL2 H12E 8899 9.585 11.465 15.662 -0.5068 0.4375 -1.0296 + 1126CDL2 CB13 8900 9.675 11.586 15.820 -0.5502 0.2043 0.3066 + 1126CDL2 H13D 8901 9.694 11.693 15.843 -1.8159 0.5532 -0.2393 + 1126CDL2 H13E 8902 9.771 11.535 15.795 -2.1058 -1.7405 -1.8290 + 1126CDL2 CB14 8903 9.601 11.513 15.932 0.4173 -0.3182 0.5978 + 1126CDL2 H14D 8904 9.653 11.542 16.025 -0.5660 0.2430 0.9715 + 1126CDL2 H14E 8905 9.608 11.402 15.936 -0.0919 -0.3052 1.9415 + 1126CDL2 CB15 8906 9.455 11.555 15.948 0.3224 -0.1959 -0.5522 + 1126CDL2 H15D 8907 9.394 11.518 15.862 -2.0292 5.2307 -1.2547 + 1126CDL2 H15E 8908 9.442 11.665 15.956 2.9181 0.2689 -2.6322 + 1126CDL2 CB16 8909 9.403 11.496 16.079 -0.8014 0.0438 -0.8713 + 1126CDL2 H16D 8910 9.454 11.562 16.152 1.2765 -3.3493 0.7569 + 1126CDL2 H16E 8911 9.443 11.394 16.099 -0.4350 0.6135 1.3067 + 1126CDL2 CB17 8912 9.252 11.484 16.104 -0.7450 0.3953 -0.3635 + 1126CDL2 H17D 8913 9.202 11.577 16.070 0.0176 -0.0317 -2.7463 + 1126CDL2 H17E 8914 9.252 11.468 16.214 2.0642 0.5909 -0.3145 + 1126CDL2 CB18 8915 9.200 11.362 16.029 -0.9699 -0.0273 0.4936 + 1126CDL2 H18D 8916 9.135 11.310 16.103 0.4908 -2.2837 0.2138 + 1126CDL2 H18E 8917 9.148 11.411 15.944 -1.9178 -0.4505 0.8272 + 1126CDL2 H18F 8918 9.271 11.293 15.979 -2.9186 0.1485 -2.5577 + 1126CDL2 CC3 8919 10.815 10.354 14.880 -0.0909 -0.0018 -0.0877 + 1126CDL2 H3R 8920 10.745 10.268 14.888 -1.2618 0.8132 -1.6652 + 1126CDL2 H3S 8921 10.913 10.324 14.837 -0.6909 -2.6455 0.3812 + 1126CDL2 CC4 8922 10.826 10.413 15.021 0.2175 0.0920 -0.1475 + 1126CDL2 H4R 8923 10.726 10.420 15.067 0.0508 2.5603 -0.8438 + 1126CDL2 H4S 8924 10.870 10.516 15.021 2.1864 -0.7656 2.4428 + 1126CDL2 CC5 8925 10.905 10.331 15.123 -0.3940 -0.0652 0.2032 + 1126CDL2 H5R 8926 10.850 10.240 15.152 2.1003 -1.6555 0.0055 + 1126CDL2 H5S 8927 10.994 10.302 15.063 -0.5844 -0.8203 0.2967 + 1126CDL2 CC6 8928 10.946 10.409 15.248 -0.0033 -0.7093 0.4792 + 1126CDL2 H6R 8929 10.980 10.512 15.222 1.7735 -1.6681 -1.0323 + 1126CDL2 H6S 8930 10.853 10.420 15.307 -0.9561 -2.1214 -0.7650 + 1126CDL2 CC7 8931 11.049 10.343 15.340 0.6079 -0.3934 0.0356 + 1126CDL2 H7R 8932 11.128 10.319 15.267 -0.5916 0.6871 -1.6324 + 1126CDL2 H7S 8933 11.091 10.414 15.414 -0.2815 0.8753 -0.6689 + 1126CDL2 CC8 8934 11.010 10.220 15.422 -0.6298 -0.0640 -0.0458 + 1126CDL2 H8R 8935 10.956 10.148 15.357 -1.0304 -0.4134 0.6831 + 1126CDL2 H8S 8936 10.934 10.245 15.498 -1.3342 -0.8355 -0.4912 + 1126CDL2 CC9 8937 11.135 10.159 15.481 -0.7525 -0.0272 0.2434 + 1126CDL2 H9R 8938 11.200 10.109 15.408 -1.2396 -0.3588 0.0265 + 1126CDL2 CC10 8939 11.170 10.151 15.610 0.1556 -0.4384 -0.0281 + 1126CDL2 H10R 8940 11.262 10.099 15.640 0.7001 1.4383 1.5559 + 1126CDL2 CC11 8941 11.080 10.200 15.720 -0.3605 0.1617 -0.7142 + 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11.540 10.624 15.410 0.2357 0.1698 -1.3386 + 1126CDL2 H5Y 8974 11.541 10.474 15.321 1.0563 1.3683 -0.1289 + 1126CDL2 CD6 8975 11.424 10.471 15.512 -0.2783 0.3919 -0.1056 + 1126CDL2 H6X 8976 11.511 10.410 15.546 -0.1451 1.3826 1.3408 + 1126CDL2 H6Y 8977 11.341 10.404 15.482 0.8242 -1.6574 1.4030 + 1126CDL2 CD7 8978 11.389 10.579 15.615 0.3258 0.0807 0.4369 + 1126CDL2 H7X 8979 11.473 10.650 15.632 -1.3872 2.2409 -0.1349 + 1126CDL2 H7Y 8980 11.308 10.645 15.578 0.7634 0.8813 0.9137 + 1126CDL2 CD8 8981 11.335 10.512 15.741 -0.3273 0.1603 0.2037 + 1126CDL2 H8X 8982 11.402 10.426 15.762 0.2733 0.5896 0.0785 + 1126CDL2 H8Y 8983 11.240 10.462 15.716 -0.4486 0.1719 0.6298 + 1126CDL2 CD9 8984 11.307 10.601 15.859 -0.1570 0.0921 0.2904 + 1126CDL2 H9X 8985 11.233 10.675 15.829 0.1203 0.1878 -0.1763 + 1126CDL2 CD10 8986 11.384 10.622 15.967 0.1251 -0.3367 0.1796 + 1126CDL2 H10X 8987 11.366 10.706 16.037 0.1580 0.4818 -0.7925 + 1126CDL2 CD11 8988 11.509 10.547 16.002 0.5436 0.5825 0.6734 + 1126CDL2 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14.707 3.207 14.163 0.5002 -0.0254 -0.4078 + 1127CDL2 H11J 9037 14.807 3.162 14.181 -0.5873 -1.6737 1.5102 + 1127CDL2 H11K 9038 14.638 3.158 14.235 0.4073 2.0895 0.9509 + 1127CDL2 C12 9039 14.722 3.349 14.221 -0.3689 -0.1663 0.1465 + 1127CDL2 H12J 9040 14.809 3.400 14.175 -0.4193 -1.9947 -1.9939 + 1127CDL2 O12 9041 14.757 3.340 14.360 -0.2099 0.3194 0.1451 + 1127CDL2 CA1 9042 14.668 3.305 14.453 -0.0217 0.3492 0.3285 + 1127CDL2 OA1 9043 14.555 3.261 14.435 0.3061 -0.1741 -0.4398 + 1127CDL2 CA2 9044 14.738 3.316 14.587 0.2825 0.2968 0.1749 + 1127CDL2 H2A 9045 14.791 3.414 14.591 1.8673 -0.5987 1.3215 + 1127CDL2 H2B 9046 14.818 3.239 14.592 -0.0264 0.0044 0.6926 + 1127CDL2 C13 9047 14.599 3.435 14.188 -0.1116 0.0887 -0.1510 + 1127CDL2 H13J 9048 14.520 3.405 14.261 0.5733 -0.2232 0.4625 + 1127CDL2 H13K 9049 14.561 3.412 14.086 1.6795 -0.4729 -0.7030 + 1127CDL2 O13 9050 14.627 3.574 14.202 -0.2493 0.1335 -0.3301 + 1127CDL2 CB1 9051 14.582 3.635 14.312 0.5061 -0.6035 0.3880 + 1127CDL2 OB1 9052 14.513 3.580 14.396 -0.3156 0.2966 0.3093 + 1127CDL2 CB2 9053 14.628 3.780 14.325 0.1336 -0.4455 -0.0184 + 1127CDL2 H2D 9054 14.665 3.817 14.228 -0.2109 -0.4885 -0.1617 + 1127CDL2 H2E 9055 14.540 3.841 14.354 1.6506 1.6453 0.1873 + 1127CDL2 C32 9056 15.067 3.477 13.798 -0.2391 0.2628 -0.4323 + 1127CDL2 H32J 9057 14.979 3.436 13.852 -0.8855 0.7475 -1.1257 + 1127CDL2 O32 9058 15.059 3.620 13.785 0.0546 0.3557 0.3857 + 1127CDL2 CC1 9059 15.162 3.696 13.825 0.0977 0.0934 0.7985 + 1127CDL2 OC1 9060 15.281 3.673 13.821 0.1947 0.7099 0.1537 + 1127CDL2 CC2 9061 15.101 3.835 13.840 0.6928 0.4150 0.2524 + 1127CDL2 H2R 9062 14.994 3.820 13.866 0.3423 0.0075 -1.3871 + 1127CDL2 H2S 9063 15.109 3.888 13.743 1.3829 -0.7676 -0.3516 + 1127CDL2 C33 9064 15.185 3.411 13.872 -0.6493 -0.1998 -0.2167 + 1127CDL2 H33J 9065 15.276 3.428 13.812 -0.8681 -0.9264 -0.7510 + 1127CDL2 H33K 9066 15.158 3.303 13.872 -1.6384 0.0462 0.7151 + 1127CDL2 O33 9067 15.204 3.464 14.003 -0.1591 -0.3977 -0.2027 + 1127CDL2 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1127CDL2 H12B 9100 14.609 2.997 15.667 0.6751 -1.0633 0.5085 + 1127CDL2 CA13 9101 14.729 3.133 15.789 0.3842 0.1326 0.0805 + 1127CDL2 H13A 9102 14.832 3.173 15.773 -0.2152 2.0165 0.8519 + 1127CDL2 H13B 9103 14.678 3.232 15.791 -0.1166 -0.1317 0.4156 + 1127CDL2 CA14 9104 14.716 3.058 15.922 0.1344 -0.1964 -0.1287 + 1127CDL2 H14A 9105 14.719 3.138 16.000 0.1628 1.3536 -1.7024 + 1127CDL2 H14B 9106 14.617 3.008 15.926 0.0733 -0.2239 -1.8895 + 1127CDL2 CA15 9107 14.827 2.958 15.952 0.5651 0.2051 -0.3740 + 1127CDL2 H15A 9108 14.802 2.858 15.911 -0.6551 0.9915 -1.5279 + 1127CDL2 H15B 9109 14.920 2.989 15.899 -0.9123 3.6313 -0.9546 + 1127CDL2 CA16 9110 14.843 2.948 16.104 0.0149 -0.2825 -0.3513 + 1127CDL2 H16A 9111 14.882 3.043 16.145 0.9664 -1.5547 1.7079 + 1127CDL2 H16B 9112 14.742 2.927 16.147 -0.9082 0.0210 -2.3422 + 1127CDL2 CA17 9113 14.924 2.826 16.150 -0.2995 -0.5398 -0.4831 + 1127CDL2 H17A 9114 15.007 2.875 16.206 -0.1381 0.1313 -1.2989 + 1127CDL2 H17B 9115 14.973 2.778 16.063 0.3081 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2.9535 -0.0211 + 1128CDL2 CD9 9480 12.613 7.580 15.553 0.2256 -0.1868 -0.1434 + 1128CDL2 H9X 9481 12.687 7.502 15.530 -0.5030 -1.4558 1.8644 + 1128CDL2 CD10 9482 12.651 7.688 15.623 -0.1317 0.3592 -0.7956 + 1128CDL2 H10X 9483 12.754 7.701 15.660 0.2328 -0.5580 -1.4813 + 1128CDL2 CD11 9484 12.573 7.813 15.653 -0.8174 -0.3947 0.5525 + 1128CDL2 H11X 9485 12.645 7.896 15.668 -1.3659 0.0020 1.0295 + 1128CDL2 H11Y 9486 12.509 7.848 15.569 -2.2621 -2.0512 0.9546 + 1128CDL2 CD12 9487 12.489 7.797 15.780 -1.3122 -0.4469 0.2251 + 1128CDL2 H12X 9488 12.412 7.721 15.756 -0.4091 -0.5321 -2.4002 + 1128CDL2 H12Y 9489 12.540 7.757 15.870 0.1309 -0.2568 -0.4938 + 1128CDL2 CD13 9490 12.418 7.928 15.816 -1.1773 -0.2500 -0.2261 + 1128CDL2 H13X 9491 12.527 7.948 15.826 -0.9896 -0.1048 -2.4429 + 1128CDL2 H13Y 9492 12.341 7.871 15.872 1.5580 -3.4699 0.2898 + 1128CDL2 CD14 9493 12.437 8.009 15.944 -0.3242 -0.4692 -0.2187 + 1128CDL2 H14X 9494 12.334 8.026 15.982 -0.9201 -1.3001 -1.4374 + 1128CDL2 H14Y 9495 12.465 8.114 15.922 -1.5976 -0.5169 -2.1005 + 1128CDL2 CD15 9496 12.534 7.954 16.049 -0.4039 -0.7483 -0.2816 + 1128CDL2 H15X 9497 12.634 7.913 16.023 -0.3413 -0.7258 -0.0562 + 1128CDL2 H15Y 9498 12.565 8.030 16.124 0.0851 -1.2849 0.0512 + 1128CDL2 CD16 9499 12.469 7.843 16.132 -0.2224 -0.6549 -0.0254 + 1128CDL2 H16X 9500 12.368 7.885 16.149 -0.1842 -0.7975 0.6282 + 1128CDL2 H16Y 9501 12.460 7.752 16.069 0.1082 -1.1469 0.6308 + 1128CDL2 CD17 9502 12.536 7.836 16.269 -0.3114 0.6302 0.0670 + 1128CDL2 H17X 9503 12.646 7.850 16.261 -0.1081 0.5813 2.5110 + 1128CDL2 H17Y 9504 12.500 7.924 16.326 -0.5785 1.0439 -0.7331 + 1128CDL2 CD18 9505 12.496 7.712 16.350 0.1904 0.4216 0.0002 + 1128CDL2 H18X 9506 12.523 7.621 16.293 -1.2217 -2.0956 3.2980 + 1128CDL2 H18Y 9507 12.547 7.713 16.449 0.2551 0.7527 -0.0247 + 1128CDL2 H18Z 9508 12.386 7.707 16.362 0.0854 -0.5717 -1.4090 + 1129CDL2 C3 9509 12.602 1.677 14.878 -0.3842 -0.4014 -0.1234 + 1129CDL2 HG31 9510 12.533 1.612 14.820 -0.4082 0.2992 -0.8735 + 1129CDL2 HG32 9511 12.593 1.659 14.988 -2.7422 2.0497 0.0759 + 1129CDL2 P3 9512 12.472 1.905 14.922 0.2724 0.3053 -0.0231 + 1129CDL2 OP33 9513 12.336 1.847 14.932 0.3899 -0.0071 -0.2938 + 1129CDL2 OP34 9514 12.474 2.033 14.849 -0.1176 0.2880 -0.0674 + 1129CDL2 OP31 9515 12.570 1.810 14.838 -0.3111 -0.3368 0.0257 + 1129CDL2 OP32 9516 12.534 1.926 15.068 -0.9870 0.1796 0.5467 + 1129CDL2 C31 9517 12.633 2.029 15.082 -0.1123 -0.6020 0.1196 + 1129CDL2 H31J 9518 12.710 2.026 15.002 -1.3279 1.0337 -1.1175 + 1129CDL2 H31K 9519 12.590 2.131 15.090 -0.2210 -0.7677 1.6401 + 1129CDL2 C2 9520 12.743 1.639 14.830 -0.1546 -0.0461 0.2673 + 1129CDL2 HG22 9521 12.757 1.677 14.726 -0.7777 -1.2334 -0.2418 + 1129CDL2 OG12 9522 12.773 1.501 14.826 0.2216 0.0462 -0.2370 + 1129CDL2 HO12 9523 12.868 1.487 14.819 0.4473 2.0627 -1.4061 + 1129CDL2 C1 9524 12.853 1.706 14.914 -0.0471 0.0182 0.0785 + 1129CDL2 HG11 9525 12.804 1.793 14.963 0.2646 -0.1613 0.7174 + 1129CDL2 HG12 9526 12.889 1.632 14.989 0.7321 2.0940 1.7478 + 1129CDL2 P1 9527 13.063 1.652 14.758 0.0573 0.1323 -0.2810 + 1129CDL2 OP13 9528 13.033 1.515 14.804 -0.7098 0.1984 -0.5764 + 1129CDL2 OP14 9529 13.055 1.671 14.611 -0.3167 -0.0790 -0.2901 + 1129CDL2 OP11 9530 12.959 1.751 14.829 0.4427 -0.1074 0.6180 + 1129CDL2 OP12 9531 13.206 1.699 14.811 -0.1138 0.6428 -0.2650 + 1129CDL2 C11 9532 13.223 1.718 14.952 -0.4940 -0.0796 -0.1212 + 1129CDL2 H11J 9533 13.134 1.678 15.006 -0.3376 -1.6688 -1.0455 + 1129CDL2 H11K 9534 13.210 1.826 14.976 -1.3137 0.1314 -1.4831 + 1129CDL2 C12 9535 13.349 1.665 15.022 -0.3122 0.4460 -0.0512 + 1129CDL2 H12J 9536 13.346 1.555 15.036 -0.5166 0.4679 0.0747 + 1129CDL2 O12 9537 13.364 1.720 15.153 -0.4600 0.4680 -0.0418 + 1129CDL2 CA1 9538 13.276 1.677 15.244 -0.0813 0.0779 0.1488 + 1129CDL2 OA1 9539 13.188 1.595 15.227 0.0839 -0.0785 0.0339 + 1129CDL2 CA2 9540 13.296 1.761 15.369 0.0723 0.2084 0.0310 + 1129CDL2 H2A 9541 13.240 1.704 15.446 3.2350 -1.8744 0.7864 + 1129CDL2 H2B 9542 13.239 1.857 15.369 0.2191 0.3009 0.7515 + 1129CDL2 C13 9543 13.472 1.697 14.936 -0.5116 0.2078 -0.4121 + 1129CDL2 H13J 9544 13.461 1.805 14.914 -0.1221 0.5553 1.1326 + 1129CDL2 H13K 9545 13.461 1.649 14.836 -2.3532 0.2995 -0.2522 + 1129CDL2 O13 9546 13.600 1.668 14.993 -0.5584 -0.0244 -0.4218 + 1129CDL2 CB1 9547 13.632 1.540 15.016 0.1036 0.1043 -0.6492 + 1129CDL2 OB1 9548 13.564 1.441 14.994 0.0958 -0.1391 0.4831 + 1129CDL2 CB2 9549 13.781 1.528 15.048 -0.0071 0.1867 -0.0954 + 1129CDL2 H2D 9550 13.820 1.477 14.958 -1.0660 0.3303 -0.6445 + 1129CDL2 H2E 9551 13.821 1.630 15.065 -0.9206 -0.0418 3.5286 + 1129CDL2 C32 9552 12.711 2.010 15.213 0.1877 -0.0330 0.0231 + 1129CDL2 H32J 9553 12.757 1.909 15.207 -2.7036 -1.4030 1.0461 + 1129CDL2 O32 9554 12.625 2.014 15.326 0.1156 0.3945 -0.0395 + 1129CDL2 CC1 9555 12.656 1.935 15.429 -0.1141 0.3613 0.0013 + 1129CDL2 OC1 9556 12.766 1.884 15.444 -0.3875 -0.3366 -0.4200 + 1129CDL2 CC2 9557 12.533 1.911 15.515 -0.2631 0.1617 -0.2497 + 1129CDL2 H2R 9558 12.454 1.979 15.476 0.9349 1.5544 -0.2310 + 1129CDL2 H2S 9559 12.496 1.807 15.523 -1.2754 0.4974 -0.4673 + 1129CDL2 C33 9560 12.835 2.100 15.230 -0.2193 0.5420 -0.0196 + 1129CDL2 H33J 9561 12.870 2.088 15.334 0.5913 -1.9138 -0.5384 + 1129CDL2 H33K 9562 12.794 2.202 15.223 0.9209 1.0035 -0.0406 + 1129CDL2 O33 9563 12.934 2.064 15.132 0.1550 0.1542 0.4956 + 1129CDL2 CD1 9564 13.025 2.157 15.103 0.4527 -0.3490 -0.1599 + 1129CDL2 OD1 9565 13.104 2.157 15.010 0.6039 0.0802 -0.0360 + 1129CDL2 CD2 9566 13.029 2.267 15.209 0.5444 -0.1892 -0.3359 + 1129CDL2 H2X 9567 12.945 2.339 15.213 2.1397 1.6257 0.4653 + 1129CDL2 H2Y 9568 13.032 2.220 15.310 -0.7168 1.1750 0.3314 + 1129CDL2 CA3 9569 13.442 1.785 15.410 0.0339 0.6661 -0.0953 + 1129CDL2 H3A 9570 13.488 1.864 15.346 -1.8498 0.6557 -1.4836 + 1129CDL2 H3B 9571 13.501 1.693 15.390 1.2357 1.0035 1.9140 + 1129CDL2 CA4 9572 13.465 1.813 15.558 0.1615 -0.5078 0.1098 + 1129CDL2 H4A 9573 13.419 1.908 15.592 1.6981 -0.3744 1.8604 + 1129CDL2 H4B 9574 13.425 1.724 15.612 1.7690 -1.4669 -0.2689 + 1129CDL2 CA5 9575 13.614 1.816 15.592 0.2393 0.1159 -0.3149 + 1129CDL2 H5A 9576 13.663 1.719 15.568 0.0773 -0.3456 1.2381 + 1129CDL2 H5B 9577 13.663 1.902 15.540 -2.9165 1.8442 -0.4492 + 1129CDL2 CA6 9578 13.632 1.830 15.743 -0.2320 0.4309 -0.2823 + 1129CDL2 H6A 9579 13.602 1.933 15.772 -0.6190 -0.2495 1.7505 + 1129CDL2 H6B 9580 13.562 1.760 15.794 0.4530 1.1158 1.6147 + 1129CDL2 CA7 9581 13.768 1.799 15.805 -0.4289 0.3516 0.1284 + 1129CDL2 H7A 9582 13.836 1.885 15.790 -0.8898 1.0730 2.1244 + 1129CDL2 H7B 9583 13.806 1.706 15.757 -0.2096 1.3406 -1.5939 + 1129CDL2 CA8 9584 13.766 1.758 15.953 -0.5621 0.3106 0.1136 + 1129CDL2 H8A 9585 13.871 1.731 15.975 -0.3874 1.4273 0.6465 + 1129CDL2 H8B 9586 13.695 1.673 15.953 1.2752 -1.2206 -1.2335 + 1129CDL2 CA9 9587 13.713 1.867 16.042 0.0527 0.8367 -0.1523 + 1129CDL2 H9A 9588 13.611 1.894 16.013 -0.3066 1.5222 1.7324 + 1129CDL2 CA10 9589 13.774 1.928 16.145 0.1462 0.7103 -0.1416 + 1129CDL2 H10A 9590 13.725 2.018 16.184 1.1965 1.6071 -0.9064 + 1129CDL2 CA11 9591 13.915 1.901 16.190 -0.1545 -0.3717 0.1522 + 1129CDL2 H11A 9592 13.918 1.856 16.292 -0.2878 -0.0702 0.2967 + 1129CDL2 H11B 9593 13.967 1.823 16.130 0.4425 0.5072 -0.4400 + 1129CDL2 CA12 9594 14.009 2.020 16.177 -0.3417 -0.1587 0.8854 + 1129CDL2 H12A 9595 13.958 2.102 16.232 1.6667 2.4488 -1.1208 + 1129CDL2 H12B 9596 14.033 2.060 16.076 -1.3808 1.6756 1.3603 + 1129CDL2 CA13 9597 14.147 1.991 16.238 -0.1208 0.2263 0.5997 + 1129CDL2 H13A 9598 14.195 1.905 16.186 -2.1251 -0.3818 -0.2677 + 1129CDL2 H13B 9599 14.128 1.952 16.340 -0.8299 -0.8649 0.0728 + 1129CDL2 CA14 9600 14.238 2.113 16.240 0.0819 0.0736 0.3377 + 1129CDL2 H14A 9601 14.184 2.205 16.272 -2.7367 -1.6718 0.5792 + 1129CDL2 H14B 9602 14.324 2.099 16.310 -0.6571 2.2278 1.6764 + 1129CDL2 CA15 9603 14.307 2.143 16.106 -0.1022 -0.0428 0.1990 + 1129CDL2 H15A 9604 14.373 2.059 16.074 -1.4751 -1.0756 0.0796 + 1129CDL2 H15B 9605 14.225 2.153 16.032 0.9510 0.6532 -0.8566 + 1129CDL2 CA16 9606 14.392 2.270 16.111 0.1895 -0.2296 -0.2030 + 1129CDL2 H16A 9607 14.342 2.335 16.185 0.1438 -0.4399 -0.0546 + 1129CDL2 H16B 9608 14.491 2.251 16.156 0.5870 1.7322 -0.2416 + 1129CDL2 CA17 9609 14.392 2.341 15.975 -0.0033 0.2674 0.0625 + 1129CDL2 H17A 9610 14.284 2.358 15.956 -0.3078 -0.2314 1.3462 + 1129CDL2 H17B 9611 14.440 2.441 15.981 -1.9110 1.2659 -1.1988 + 1129CDL2 CA18 9612 14.443 2.264 15.854 0.6286 0.6914 0.0561 + 1129CDL2 H18A 9613 14.399 2.162 15.845 0.4773 0.6935 0.8093 + 1129CDL2 H18B 9614 14.432 2.322 15.761 -0.2223 1.3670 0.5836 + 1129CDL2 H18C 9615 14.552 2.241 15.860 0.4021 -0.9066 -1.6151 + 1129CDL2 CB3 9616 13.805 1.442 15.173 0.2087 -0.3653 -0.5215 + 1129CDL2 H3D 9617 13.724 1.456 15.248 0.5205 2.5529 -0.6881 + 1129CDL2 H3E 9618 13.794 1.334 15.152 -0.8121 -0.1330 -1.2159 + 1129CDL2 CB4 9619 13.944 1.469 15.230 -0.1536 0.3101 0.0611 + 1129CDL2 H4D 9620 14.015 1.456 15.145 -1.7577 0.2793 -1.2791 + 1129CDL2 H4E 9621 13.956 1.574 15.264 1.8286 -0.3472 1.3655 + 1129CDL2 CB5 9622 13.969 1.375 15.347 -0.2190 -0.1883 -0.3258 + 1129CDL2 H5D 9623 13.882 1.372 15.415 -0.5937 1.5208 -0.7289 + 1129CDL2 H5E 9624 13.977 1.270 15.313 0.0426 -0.5788 0.9394 + 1129CDL2 CB6 9625 14.097 1.408 15.424 -0.7867 -0.1244 0.5949 + 1129CDL2 H6D 9626 14.184 1.402 15.354 -1.1637 0.0112 0.1218 + 1129CDL2 H6E 9627 14.096 1.509 15.470 -1.9222 -0.7946 2.0625 + 1129CDL2 CB7 9628 14.132 1.309 15.535 0.2566 -0.3059 0.1156 + 1129CDL2 H7D 9629 14.121 1.207 15.492 0.9099 -0.1494 -0.4227 + 1129CDL2 H7E 9630 14.237 1.318 15.569 0.3629 -2.6959 0.4494 + 1129CDL2 CB8 9631 14.036 1.326 15.653 0.4051 -0.2890 0.2267 + 1129CDL2 H8D 9632 14.035 1.226 15.701 0.9076 -0.4335 -0.0666 + 1129CDL2 H8E 9633 13.935 1.349 15.614 1.3160 -0.1633 -2.0764 + 1129CDL2 CB9 9634 14.067 1.432 15.754 0.2486 0.1872 -0.2167 + 1129CDL2 H9D 9635 14.056 1.533 15.712 0.6075 0.6135 0.7108 + 1129CDL2 CB10 9636 14.127 1.421 15.874 0.4525 0.1179 -0.3254 + 1129CDL2 H10D 9637 14.143 1.513 15.931 -3.3548 1.7249 -1.8303 + 1129CDL2 CB11 9638 14.159 1.293 15.946 -0.3200 -0.0218 -0.2372 + 1129CDL2 H11D 9639 14.154 1.205 15.877 1.6087 -0.5893 0.3499 + 1129CDL2 H11E 9640 14.265 1.288 15.976 -0.5841 -1.1854 0.5421 + 1129CDL2 CB12 9641 14.064 1.267 16.064 0.1278 0.4796 0.2266 + 1129CDL2 H12D 9642 13.959 1.273 16.029 0.6242 -3.6370 -1.9965 + 1129CDL2 H12E 9643 14.080 1.348 16.139 -1.2861 -0.5469 1.6239 + 1129CDL2 CB13 9644 14.093 1.143 16.148 -0.0846 -0.2378 -0.7491 + 1129CDL2 H13D 9645 14.203 1.125 16.154 -0.3717 -1.7130 0.0825 + 1129CDL2 H13E 9646 14.047 1.052 16.104 0.3734 -0.7870 -0.1196 + 1129CDL2 CB14 9647 14.039 1.151 16.291 0.0883 0.2374 -0.7164 + 1129CDL2 H14D 9648 14.097 1.222 16.353 0.1434 -0.3799 -0.0502 + 1129CDL2 H14E 9649 13.934 1.186 16.281 0.5473 1.4614 -1.2502 + 1129CDL2 CB15 9650 14.039 1.009 16.348 -0.6991 0.4860 -0.0951 + 1129CDL2 H15D 9651 13.968 0.942 16.295 -0.7162 -0.0295 0.5568 + 1129CDL2 H15E 9652 14.142 0.970 16.334 -0.3105 1.6139 -0.3373 + 1129CDL2 CB16 9653 14.009 1.009 16.498 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9.413 6.496 15.388 0.8060 -0.7439 2.1212 + 1163CDL2 CD618151 9.341 6.371 15.552 -0.3931 -0.6500 -0.2389 + 1163CDL2 H6X18152 9.312 6.264 15.558 1.8263 -1.3542 -2.3251 + 1163CDL2 H6Y18153 9.256 6.436 15.584 1.0209 -0.4497 3.1155 + 1163CDL2 CD718154 9.462 6.398 15.641 -0.2653 -0.7852 -0.3895 + 1163CDL2 H7X18155 9.471 6.507 15.660 0.9759 -0.7421 -1.1575 + 1163CDL2 H7Y18156 9.544 6.370 15.571 0.3739 -1.0519 0.4732 + 1163CDL2 CD818157 9.471 6.304 15.761 -0.1820 0.4843 0.6064 + 1163CDL2 H8X18158 9.442 6.200 15.735 3.7275 -0.4072 -0.1811 + 1163CDL2 H8Y18159 9.390 6.345 15.826 -0.5538 0.7196 -0.0033 + 1163CDL2 CD918160 9.600 6.309 15.838 0.1255 -0.2870 0.1557 + 1163CDL2 H9X18161 9.680 6.248 15.793 -1.8452 -1.9318 -1.1515 + 1163CDL2 CD1018162 9.628 6.363 15.957 -0.2665 -0.2482 0.2329 + 1163CDL2 H10X18163 9.732 6.349 15.990 -1.0238 -0.4208 2.5806 + 1163CDL2 CD1118164 9.540 6.451 16.042 0.3085 0.0990 0.4739 + 1163CDL2 H11X18165 9.599 6.541 16.067 -2.1896 2.3808 -1.8519 + 1163CDL2 H11Y18166 9.462 6.496 15.976 -0.9119 -0.4263 1.5417 + 1163CDL2 CD1218167 9.487 6.365 16.157 0.3394 -0.5480 0.0093 + 1163CDL2 H12X18168 9.573 6.314 16.206 0.3869 -0.2883 0.1884 + 1163CDL2 H12Y18169 9.411 6.292 16.122 -0.1771 0.6470 -1.3529 + 1163CDL2 CD1318170 9.414 6.450 16.260 0.2825 -0.5788 -0.0129 + 1163CDL2 H13X18171 9.306 6.464 16.236 0.2995 1.8347 1.2622 + 1163CDL2 H13Y18172 9.454 6.553 16.271 0.7501 -0.7102 -0.4278 + 1163CDL2 CD1418173 9.416 6.385 16.399 -0.0523 0.0295 0.2721 + 1163CDL2 H14X18174 9.523 6.378 16.425 -0.6474 -3.9132 1.6542 + 1163CDL2 H14Y18175 9.370 6.285 16.387 -3.4707 1.7209 -1.3003 + 1163CDL2 CD1518176 9.346 6.464 16.511 -0.2258 -0.0689 0.2450 + 1163CDL2 H15X18177 9.399 6.443 16.606 -0.2379 -2.4664 -0.2605 + 1163CDL2 H15Y18178 9.365 6.573 16.499 0.9032 -0.0252 2.2980 + 1163CDL2 CD1618179 9.198 6.434 16.533 -0.2559 -0.4772 -0.4918 + 1163CDL2 H16X18180 9.148 6.477 16.445 0.3516 -1.0203 -1.0991 + 1163CDL2 H16Y18181 9.166 6.491 16.623 3.9350 0.3865 0.4837 + 1163CDL2 CD1718182 9.151 6.288 16.531 -0.2148 -0.4831 -0.9706 + 1163CDL2 H17X18183 9.046 6.281 16.566 0.5218 -1.5693 0.9839 + 1163CDL2 H17Y18184 9.153 6.245 16.428 -1.1438 -0.8997 -0.8186 + 1163CDL2 CD1818185 9.226 6.198 16.629 0.0964 0.6150 -0.1897 + 1163CDL2 H18X18186 9.215 6.235 16.733 -1.2331 -2.3751 0.7466 + 1163CDL2 H18Y18187 9.334 6.197 16.601 -0.4084 -0.2722 -2.1976 + 1163CDL2 H18Z18188 9.186 6.094 16.629 0.3885 0.4987 0.0925 +25604NA NA18189 11.421 3.187 8.458 0.0701 -0.0510 0.5589 +25605NA NA18190 14.792 15.151 12.717 0.1948 0.3272 0.0746 +25606NA NA18191 6.167 12.211 9.614 0.0740 0.2216 0.1473 +25607NA NA18192 14.772 11.835 20.687 -0.1521 0.0903 0.3186 +25608NA NA18193 11.305 2.843 1.570 0.0768 0.2395 -0.2335 +25609NA NA18194 3.978 6.626 10.489 0.7267 0.3157 -0.0006 +25610NA NA18195 13.539 9.644 10.337 -0.6084 -0.1470 0.0684 +25611NA NA18196 6.253 8.985 25.771 0.2772 0.6266 -0.0471 +25612NA NA18197 4.190 0.390 18.186 0.0846 0.1354 0.2989 +25613NA NA18198 3.135 1.010 17.344 -0.0917 -0.0781 0.1708 +25614NA NA18199 7.891 5.080 24.328 -0.1309 0.4130 0.0785 +25615NA NA18200 8.894 12.141 32.065 0.2377 -0.1637 -0.1107 +25616NA NA18201 8.511 1.909 23.680 -0.0309 0.1196 0.2410 +25617NA NA18202 11.567 0.360 1.827 0.2358 0.2751 -0.0583 +25618NA NA18203 9.772 13.886 0.155 0.0926 -0.0656 0.1307 +25619NA NA18204 8.521 13.639 30.918 0.1933 0.0387 -0.2981 +25620NA NA18205 12.068 9.510 5.108 -0.0255 -0.2953 -0.8925 +25621NA NA18206 0.556 11.082 0.174 0.1776 0.1924 -0.1657 +25622NA NA18207 5.304 5.568 11.843 0.3760 0.0606 0.5263 +25623NA NA18208 5.528 15.016 18.439 -0.2227 0.3299 0.3849 +25624NA NA18209 1.965 14.016 4.589 0.1895 0.1470 -0.0206 +25625NA NA18210 3.657 10.300 12.501 -0.4536 0.0827 0.3445 +25626NA NA18211 4.325 2.275 18.739 -0.7712 -0.1340 0.2956 +25627NA NA18212 6.347 4.975 18.133 0.2903 -0.1051 -0.1073 +25628NA NA18213 6.547 4.715 17.779 0.0532 -0.2618 -0.0455 +25629NA NA18214 3.145 12.431 9.090 0.3144 -0.1131 0.3008 +25630NA NA18215 5.412 6.915 0.124 0.0883 -0.1356 -0.3923 +25631NA NA18216 12.709 0.811 11.184 0.5619 0.3848 -0.4545 +25632NA NA18217 10.223 0.420 27.028 -0.0256 -0.2954 -0.1912 +25633NA NA18218 13.229 2.661 30.326 -0.4826 0.1810 -0.3459 +25634NA NA18219 4.323 7.136 6.025 0.7957 -0.1858 0.1773 +25635NA NA18220 12.767 6.928 6.686 -0.0923 0.4362 -0.0458 +25636NA NA18221 5.502 12.523 31.788 -0.3505 -0.1507 -0.3201 +25637NA NA18222 12.289 9.100 12.892 0.0086 0.7594 0.1239 +25638NA NA18223 7.219 3.707 17.909 0.1387 -0.3463 -0.8026 +25639NA NA18224 4.554 14.713 28.083 -0.7692 -0.0720 -0.3068 +25640NA NA18225 8.374 4.066 21.179 -0.0420 -0.5314 -0.0311 +25641NA NA18226 7.442 12.247 6.913 -0.4133 0.1836 0.0247 +25642NA NA18227 7.128 14.098 2.888 0.2471 -0.0444 -0.3128 +25643NA NA18228 14.812 1.760 10.697 -0.4926 -0.1923 -0.3489 +25644NA NA18229 1.237 6.088 24.559 0.0764 0.4973 -0.4333 +25645NA NA18230 1.814 9.972 31.818 0.1198 -0.8023 0.2833 +25646NA NA18231 2.074 8.661 24.979 -0.5401 0.0917 0.0358 +25647NA NA18232 6.393 0.051 13.967 -0.6493 -0.1867 -0.1167 +25648NA NA18233 12.075 5.831 14.836 -0.1400 0.4994 0.5383 +25649NA NA18234 7.671 8.134 24.880 -0.0595 -0.8286 -0.1736 +25650NA NA18235 10.247 2.034 13.870 0.0086 0.2216 -0.2460 +25651NA NA18236 1.728 1.475 19.858 0.4994 0.1442 0.7237 +25652NA NA18237 4.966 3.184 23.487 0.1639 -0.0856 0.2508 +25653NA NA18238 11.699 5.945 3.060 -0.6778 -0.0422 0.0102 +25654NA NA18239 12.749 6.780 14.317 -0.4531 -0.3370 -0.0647 +25655NA NA18240 12.651 6.752 8.004 0.2627 0.5135 -0.1000 +25656NA NA18241 1.887 14.601 12.905 0.0792 -0.1933 0.0534 +25657NA NA18242 14.551 9.588 8.276 -0.1577 -0.5172 -0.0273 +25658NA NA18243 5.624 1.865 5.153 0.0057 -0.3931 0.1017 +25659NA NA18244 12.653 9.970 25.824 -0.2542 -0.1736 -0.3347 +25660NA NA18245 10.804 7.604 6.300 -0.1805 -0.2604 0.4237 +25661NA NA18246 7.743 11.405 18.706 -0.1873 0.2383 -0.4050 +25662NA NA18247 8.527 9.429 1.594 -0.5712 0.1729 -0.1804 +25663NA NA18248 12.767 0.770 14.817 -0.3700 -0.1615 0.4346 +25664NA NA18249 14.083 11.018 21.340 0.3037 -0.7271 -0.2716 +25665NA NA18250 7.376 2.094 27.956 0.4796 0.4884 -0.1774 +25666NA NA18251 13.755 10.092 7.929 0.1580 0.0250 -0.1007 +25667NA NA18252 3.787 3.329 16.920 0.2181 0.3770 0.1727 +25668NA NA18253 7.901 9.885 18.727 -0.0050 -0.2375 0.4100 +25669NA NA18254 5.687 9.126 18.045 -0.5057 0.7704 -0.1749 +25670NA NA18255 5.927 12.041 13.124 -0.2912 0.2769 -0.1588 +25671NA NA18256 5.523 4.903 27.473 0.0116 -0.3501 0.0671 +25672NA NA18257 3.280 15.362 12.962 -0.1718 -0.2010 -0.3464 +25673NA NA18258 5.684 6.392 29.400 0.0009 0.4722 -0.0155 +25674NA NA18259 14.302 10.472 4.900 0.0044 -0.0495 -0.1049 +25675NA NA18260 6.990 3.865 7.157 0.1828 -0.0093 0.5416 +25676NA NA18261 0.247 11.503 19.101 -0.6208 -0.0068 -0.9085 +25677NA NA18262 1.648 9.834 17.380 0.0102 -0.0678 0.1918 +25678NA NA18263 7.796 3.465 12.424 0.1401 0.1250 -0.0733 +25679NA NA18264 8.899 6.565 14.374 0.1458 0.3420 0.4862 +25680NA NA18265 1.001 14.530 24.686 -0.0960 -0.1960 -0.4295 +25681NA NA18266 6.178 14.360 8.644 0.7611 0.2058 0.0206 +25682NA NA18267 10.614 2.805 11.194 0.1402 -0.0617 -0.0048 +25683NA NA18268 0.794 11.479 25.465 0.2996 -0.5997 -0.2665 +25684NA NA18269 0.501 7.579 3.133 -0.3891 -0.1124 -0.0972 +25685NA NA18270 7.384 13.935 18.994 0.2960 -0.4008 0.2364 +25686NA NA18271 3.756 3.982 3.240 0.3900 -0.1698 0.1212 +25687NA NA18272 0.910 5.643 17.388 -0.1371 -0.6324 0.9405 +25688NA NA18273 11.392 12.877 21.522 -0.1842 -0.1424 0.5128 +25689NA NA18274 2.846 9.811 25.224 -0.2971 -0.0389 -0.2869 +25690NA NA18275 3.180 8.792 22.301 0.3840 -0.0534 0.3264 +25691NA NA18276 9.462 0.401 18.840 -0.2847 0.9325 0.4060 +25692NA NA18277 6.152 3.149 17.511 0.4836 -0.2343 0.4844 +25693NA NA18278 6.241 15.042 10.909 0.1316 -0.0546 0.0433 +25694NA NA18279 13.726 0.191 10.302 0.3769 0.6523 0.0566 +25695NA NA18280 4.117 10.780 17.896 -0.0554 -0.3054 -0.2540 +25696NA NA18281 1.543 15.034 4.335 0.3568 0.1080 0.1522 +25697NA NA18282 10.575 1.081 22.890 -0.2960 0.4057 -0.3125 +25698NA NA18283 12.627 1.746 2.868 0.1717 0.3118 0.0503 +25699NA NA18284 6.630 0.851 29.560 0.0523 -0.4628 -0.2556 +25700NA NA18285 14.481 14.453 1.877 -0.3650 -0.3382 -0.1610 +25701NA NA18286 14.535 11.878 18.379 -0.4590 0.2327 0.2363 +25702NA NA18287 15.685 9.366 3.751 0.1118 0.1169 -0.3203 +25703NA NA18288 2.175 1.430 18.597 0.2696 -0.3650 -0.5131 +25704NA NA18289 7.381 13.070 12.885 0.3619 -0.2031 -0.5104 +25705NA NA18290 2.456 6.249 10.806 0.5128 0.3055 -0.1778 +25706NA NA18291 10.468 4.369 4.020 0.1522 -0.4595 -0.1654 +25707NA NA18292 3.888 13.384 2.746 0.3495 0.0283 0.1396 +25708NA NA18293 0.107 6.952 0.683 0.5643 -0.2135 0.2591 +25709NA NA18294 12.782 7.120 19.513 0.1125 0.3650 -0.3253 +25710NA NA18295 11.361 11.161 27.348 0.2224 -0.0796 -0.1241 +25711NA NA18296 13.489 2.389 25.834 -0.1111 0.1567 0.0610 +25712NA NA18297 7.294 5.745 10.145 -0.1915 0.2003 -0.5463 +25713NA NA18298 0.894 3.796 17.436 -0.5444 -0.0546 -0.2628 +25714NA NA18299 13.809 15.197 4.917 0.6349 -0.0181 0.1376 +25715NA NA18300 2.451 8.853 10.269 0.1295 -0.2166 0.1008 +25716NA NA18301 1.903 5.050 11.414 0.3141 -0.3174 -0.0149 +25717NA NA18302 11.009 11.697 13.862 -0.2363 0.3885 -0.1361 +25718NA NA18303 2.412 4.366 23.361 -0.0368 0.2666 -0.0756 +25719NA NA18304 10.973 2.009 24.587 -0.5209 0.6365 0.6926 +25720NA NA18305 8.407 0.892 18.766 0.4382 -0.0652 -0.1085 +25721NA NA18306 14.052 13.252 5.107 0.1812 -0.0262 0.1913 +25722NA NA18307 6.728 4.222 19.046 0.0225 0.1367 0.5188 +25723NA NA18308 13.916 0.759 31.723 -0.7094 0.2677 -0.0942 +25724NA NA18309 5.832 15.344 31.560 0.1114 0.5229 -0.1087 +25725NA NA18310 7.164 0.386 28.921 -0.6488 0.1562 0.0575 +25726NA NA18311 4.742 0.219 23.446 -0.1372 0.5895 -0.2667 +25727NA NA18312 9.553 15.616 25.890 -0.3598 0.0896 0.4182 +25728NA NA18313 2.222 3.643 16.966 -0.5698 0.1180 0.2040 +25729NA NA18314 9.862 4.696 19.772 0.7648 0.4407 -0.3927 +25730NA NA18315 11.064 12.434 28.502 0.4437 -0.2565 0.5850 +25731NA NA18316 8.809 7.655 18.661 -0.0668 0.3441 -0.2337 +25732NA NA18317 11.850 2.434 12.105 0.1951 -0.5247 -0.6360 +25733NA NA18318 0.397 10.716 7.702 -0.4462 -0.0573 -0.4415 +25734NA NA18319 14.678 10.179 9.606 -0.3466 0.0327 -0.2127 +25735NA NA18320 8.131 4.041 22.487 -0.2569 -0.7842 -0.4447 +25736NA NA18321 10.760 14.910 8.354 0.1302 0.2138 0.9022 +25737NA NA18322 11.696 9.541 14.170 -0.1976 0.2513 0.2806 +25738NA NA18323 4.568 4.276 21.567 -0.1043 0.6473 0.4112 +25739NA NA18324 1.467 12.216 25.419 0.1627 -0.0953 -0.5886 +25740NA NA18325 11.562 15.144 14.210 -0.4601 0.2104 0.0079 +25741NA NA18326 6.559 1.554 30.667 0.5154 0.4106 -0.0976 +25742NA NA18327 10.274 4.900 10.961 -0.0510 -0.4537 -0.5006 +25743NA NA18328 14.081 2.536 3.594 0.7932 0.0311 -0.3829 +25744NA NA18329 2.814 11.538 24.203 -0.2335 0.0137 0.1237 +25745NA NA18330 12.718 13.689 21.042 0.0934 0.1772 -0.0750 +25746NA NA18331 10.050 12.599 18.697 -0.3652 0.2528 -0.1209 +25747NA NA18332 3.640 12.619 6.033 -0.2363 -0.0534 -0.0743 +25748NA NA18333 9.971 14.370 4.580 -0.0837 -0.1539 0.0301 +25749NA NA18334 3.406 11.635 8.293 -0.7662 -0.1785 0.3663 +25750NA NA18335 1.078 14.759 7.906 0.1912 0.3360 0.3137 +25751NA NA18336 0.694 1.938 18.264 -0.7531 0.8936 0.4603 +25752NA NA18337 13.113 0.350 25.982 0.0517 0.4322 -0.0994 +25753NA NA18338 9.533 3.324 10.111 -0.0460 -0.3408 -0.4915 +25754NA NA18339 15.124 0.770 10.871 -0.4059 -0.0063 0.0183 +25755NA NA18340 1.157 14.501 0.866 0.0952 0.0807 0.4682 +25756NA NA18341 14.670 6.208 24.030 0.2102 0.1699 0.1399 +25757NA NA18342 7.177 0.261 12.928 -0.2351 0.1527 0.0291 +25758NA NA18343 12.976 11.641 26.642 0.3719 -0.6575 0.5522 +25759NA NA18344 7.103 13.434 26.351 0.6739 0.4291 -0.7001 +25760NA NA18345 11.537 10.680 14.417 -0.0006 0.2335 0.0665 +25761NA NA18346 1.915 10.485 30.865 0.4408 -0.3024 0.5770 +25762NA NA18347 1.336 6.366 4.348 0.5637 -0.1824 -0.3856 +25763NA NA18348 1.024 8.636 26.208 0.2724 0.2356 0.0046 +25764NA NA18349 13.246 8.576 28.465 -0.4014 0.1601 -0.4438 +25765NA NA18350 10.343 6.319 6.828 -0.3549 -0.0764 0.1070 +25766NA NA18351 13.309 13.139 11.391 0.1386 -0.0100 -0.0106 +25767NA NA18352 0.513 13.382 5.010 0.1657 -0.6210 -0.1427 +25768NA NA18353 4.582 9.351 11.824 -0.0215 -0.2574 -0.2776 +25769NA NA18354 7.110 13.043 14.058 0.1081 0.5477 -0.0912 +25770NA NA18355 14.627 4.039 0.963 0.6347 0.5057 0.4047 +25771NA NA18356 7.818 3.830 5.747 -0.3166 -0.0930 0.7305 +25772NA NA18357 5.159 4.908 28.195 -0.2229 -0.2090 0.2674 +25773NA NA18358 14.555 0.084 10.290 0.0384 0.5598 0.1054 +25774NA NA18359 13.996 15.263 1.096 -0.5618 -0.2659 -0.1545 +25775NA NA18360 11.482 8.143 3.725 -0.3264 -0.1221 0.1367 +25776NA NA18361 2.089 13.261 1.178 -0.2627 -0.6754 -0.0224 +25777NA NA18362 0.408 9.671 24.044 0.1223 -0.0750 -0.2812 +25778NA NA18363 8.097 0.972 6.307 -0.4954 0.0687 0.3408 +25779NA NA18364 4.226 12.265 17.645 -0.1102 0.4464 0.3537 +25780NA NA18365 6.656 6.666 23.355 0.5754 0.2869 -0.2195 +25781NA NA18366 7.755 2.151 23.837 -0.5709 -0.4163 0.0642 +25782NA NA18367 4.509 3.061 29.994 -0.4437 0.0392 0.1150 +25783NA NA18368 13.090 6.349 21.117 0.1839 0.0010 0.3390 +25784NA NA18369 13.150 14.340 7.228 -0.3010 0.1023 -0.3446 +25785NA NA18370 14.100 13.168 18.688 0.3589 0.1874 -0.2314 +25786NA NA18371 2.509 6.155 12.092 -0.4458 0.1189 -0.0697 +25787NA NA18372 9.518 8.662 27.967 0.3403 -0.0060 0.0292 +25788NA NA18373 0.502 12.749 31.805 -0.2056 0.4335 0.3994 +25789NA NA18374 3.796 9.162 31.604 -0.1857 0.1920 0.3200 +25790NA NA18375 2.357 7.502 0.889 -0.0157 -0.1118 -0.3584 +25791NA NA18376 14.702 7.816 13.377 -0.4013 -0.2614 0.1146 +25792NA NA18377 6.844 13.531 28.217 0.3394 0.5491 -0.2913 +25793NA NA18378 9.362 15.231 14.694 0.1324 0.1031 0.2717 +25794NA NA18379 6.257 5.640 5.574 0.2581 0.2282 -0.0896 +25795NA NA18380 1.024 11.588 12.206 0.4609 0.1436 0.0695 +25796NA NA18381 2.497 8.218 12.958 0.4097 0.1885 -0.0185 +25797NA NA18382 1.158 15.182 13.145 0.0948 0.0346 -0.1191 +25798NA NA18383 8.524 12.144 9.843 0.3787 0.2459 0.4651 +25799NA NA18384 15.199 0.785 30.360 0.2505 0.4732 0.4099 +25800NA NA18385 4.577 12.184 27.679 -0.0970 0.1207 0.2781 +25801NA NA18386 14.229 2.378 1.170 0.1905 0.0079 -0.2921 +25802NA NA18387 11.374 12.966 20.782 0.0936 0.2925 -0.0051 +25803NA NA18388 7.048 1.087 7.198 -0.1734 -0.0016 -0.0657 +25804NA NA18389 5.448 1.782 17.771 0.0665 -0.1030 0.2864 +25805NA NA18390 7.478 14.875 14.512 0.1518 0.0306 0.0853 +25806NA NA18391 0.486 3.692 5.453 -0.1770 0.4234 0.1952 +25807NA NA18392 7.585 0.742 22.499 0.3607 0.3692 0.3306 +25808NA NA18393 5.605 6.177 20.843 -0.0631 -0.1092 -0.3290 +25809NA NA18394 1.747 6.407 3.325 -0.1314 -0.5298 -0.2541 +25810NA NA18395 1.366 1.971 20.433 0.3435 0.0765 0.1406 +25811NA NA18396 0.100 3.049 4.000 0.2840 0.3674 -0.6916 +25812NA NA18397 14.990 8.165 28.736 -0.2108 0.0734 -0.0365 +25813NA NA18398 2.143 12.532 17.826 0.5084 -0.0602 -0.1870 +25814NA NA18399 11.818 0.968 14.693 0.8279 0.0852 0.1541 +25815NA NA18400 0.942 14.553 18.645 0.7980 0.1889 0.1271 +25816NA NA18401 15.454 7.818 27.627 -0.2279 -0.0609 -0.7600 +25817NA NA18402 8.590 0.303 14.097 -0.0136 0.3583 -0.0425 +25818NA NA18403 2.000 4.947 5.978 0.7440 0.0084 -0.1766 +25819NA NA18404 0.178 3.341 11.768 0.3080 0.0543 -0.4779 +25820NA NA18405 7.239 2.203 18.248 -0.3464 0.1190 -0.0689 +25821NA NA18406 9.238 1.631 21.460 -0.7430 -0.2541 0.0347 +25822NA NA18407 8.223 12.963 28.644 -0.3446 0.4442 0.0668 +25823NA NA18408 13.585 15.197 21.468 0.1561 0.0832 -0.3525 +25824NA NA18409 8.881 6.609 18.664 0.0353 0.4737 0.1331 +25825NA NA18410 7.349 7.728 13.661 -0.1274 0.2650 0.2212 +25826NA NA18411 15.666 6.882 17.482 0.0448 0.1100 -0.1492 +25827NA NA18412 14.281 14.675 14.631 -0.2152 -0.1524 -0.0433 +25828NA NA18413 14.566 6.831 14.030 -0.2068 -0.0668 -0.4033 +25829NA NA18414 1.762 0.606 3.018 0.0538 -0.6245 -0.1227 +25830NA NA18415 11.827 12.904 0.571 0.1226 -0.4128 -0.5294 +25831NA NA18416 10.966 3.261 15.066 0.1564 -0.5094 0.0281 +25832NA NA18417 10.025 5.122 18.971 -0.6644 0.1952 -0.2939 +25833NA NA18418 11.365 5.725 19.629 -0.3341 0.3302 -0.1514 +25834NA NA18419 5.139 9.753 18.366 -0.0024 0.2064 -0.1261 +25835NA NA18420 0.728 12.006 1.851 0.2110 -0.0891 0.1896 +25836NA NA18421 5.627 0.504 29.474 0.2848 0.2098 0.0105 +25837NA NA18422 10.456 4.888 8.083 -0.0627 0.1348 -0.0702 +25838NA NA18423 11.062 13.281 25.313 0.2824 -0.7308 0.1987 +25839NA NA18424 13.336 13.229 6.495 0.3703 -0.2306 -0.4782 +25840NA NA18425 8.108 14.140 27.350 0.3113 -0.2718 0.2176 +25841NA NA18426 7.925 12.398 9.234 0.1177 -1.1319 0.1587 +25842NA NA18427 8.779 3.322 24.301 -0.1984 0.9427 0.4081 +25843NA NA18428 10.022 5.232 25.008 0.0780 0.2134 0.0553 +25844NA NA18429 5.241 6.435 17.548 -0.0992 0.2128 0.1375 +25845NA NA18430 5.783 3.916 20.117 0.0326 0.1418 0.2208 +25846NA NA18431 13.109 11.763 18.414 0.5654 -0.1014 0.1326 +25847NA NA18432 1.426 8.748 18.723 0.1108 0.1475 -0.0070 +25848NA NA18433 2.516 7.244 9.129 -0.2168 -0.5160 0.0444 +25849NA NA18434 4.054 0.567 2.693 0.2426 0.1170 -0.0275 +25850NA NA18435 14.867 1.735 19.895 -0.0884 0.4395 0.6420 +25851NA NA18436 4.110 8.920 7.683 0.8019 0.3950 0.7638 +25852NA NA18437 13.143 8.032 31.105 -0.3000 0.1374 0.3936 +25853NA NA18438 14.690 0.955 1.465 -0.1347 -0.2862 -0.2490 +25854NA NA18439 13.760 13.612 25.876 -0.0147 -0.2306 0.8068 +25855NA NA18440 5.325 3.129 1.592 -0.1354 0.0300 -0.1605 +25856NA NA18441 13.448 13.782 4.255 0.4946 -0.2000 -0.7683 +25857NA NA18442 3.000 4.602 2.454 0.2490 -0.3615 0.1160 +25858NA NA18443 4.084 12.658 8.265 -0.3299 0.4026 -0.2192 +25859NA NA18444 5.599 6.509 2.133 -0.1883 -0.1484 -0.2349 +25860NA NA18445 7.679 12.010 24.160 0.1885 -0.2497 0.2241 +25861NA NA18446 11.295 11.606 23.424 0.3917 0.1762 0.0085 +25862NA NA18447 2.413 6.573 17.039 -0.1617 0.2945 0.1073 +25863NA NA18448 14.124 0.578 19.259 -0.3052 0.0243 -0.4822 +25864NA NA18449 8.917 3.209 23.699 0.1336 0.2168 0.7160 +25865NA NA18450 12.285 11.571 22.607 0.1219 -0.5296 0.3569 +25866NA NA18451 14.511 0.340 18.601 0.0461 -0.3563 -0.1430 +25867NA NA18452 3.487 1.560 18.812 -0.1398 -0.0466 0.0819 +25868NA NA18453 11.536 5.222 20.723 -0.1216 0.6456 -0.2620 +25869NA NA18454 8.894 11.734 1.243 -0.0915 -0.8763 0.1042 +25870NA NA18455 15.332 5.112 17.668 0.6867 0.4553 -0.6593 +25871NA NA18456 9.123 3.108 20.889 0.8393 0.3100 0.0597 +25872NA NA18457 1.012 6.677 17.416 -0.1271 -0.2383 -0.1037 +25873NA NA18458 12.670 8.527 22.409 0.1332 -0.3599 -0.3128 +25874NA NA18459 3.316 6.003 6.547 -0.1946 0.2810 0.0243 +25875NA NA18460 2.113 14.360 18.883 0.2233 -0.3430 -0.0948 +25876NA NA18461 13.319 0.206 9.813 0.4938 -0.0561 -0.1265 +25877NA NA18462 10.705 4.764 6.751 -0.3100 0.3159 -0.5159 +25878NA NA18463 10.269 14.027 22.094 -0.3407 0.0065 -0.5185 +25879NA NA18464 3.068 4.222 26.038 -0.1090 0.1044 0.4025 +25880NA NA18465 11.633 0.757 6.579 -0.1186 0.0965 -0.0588 +25881NA NA18466 13.493 15.498 4.520 0.3423 0.4279 -0.0715 +25882NA NA18467 10.649 1.103 12.697 -0.5674 -0.3740 0.1801 +25883NA NA18468 3.660 8.059 13.200 -0.4171 -0.1191 0.6031 +25884NA NA18469 14.961 8.769 2.766 0.1168 -0.3407 -0.6623 +25885NA NA18470 4.709 11.495 20.958 0.1109 -0.4167 0.1936 +25886NA NA18471 12.147 4.575 0.936 -0.0938 -0.1563 0.2710 +25887NA NA18472 15.277 2.704 26.194 -0.5023 -0.1516 -0.5514 +25888NA NA18473 9.193 13.432 14.821 0.2724 -0.0086 0.1458 +25889NA NA18474 8.141 8.145 8.093 0.0557 -0.0258 0.1250 +25890NA NA18475 2.492 8.109 17.121 0.3360 0.6759 0.1968 +25891NA NA18476 12.934 0.248 19.357 -0.3744 0.0331 -0.0313 +25892NA NA18477 6.994 9.320 24.529 0.7172 -0.0490 -0.5222 +25893NA NA18478 9.443 10.445 14.120 -0.2023 -0.7638 0.1640 +25894NA NA18479 12.697 13.792 0.967 -0.0307 0.5332 0.1739 +25895NA NA18480 10.024 12.931 0.274 0.2496 0.0302 -0.1510 +25896NA NA18481 1.098 11.747 3.303 0.0454 0.6762 -0.4277 +25897NA NA18482 13.839 11.042 13.980 -0.5243 -0.5826 0.6515 +25898NA NA18483 15.333 0.179 4.070 0.0412 0.3425 -0.3261 +25899NA NA18484 9.544 9.767 18.346 0.2785 -0.5129 -0.1098 +25900NA NA18485 3.291 4.602 21.538 -0.1072 0.2087 0.0024 +25901NA NA18486 14.011 7.960 12.268 -0.5291 0.2910 0.1910 +25902NA NA18487 7.382 15.618 23.364 0.0507 -0.2403 0.6159 +25903NA NA18488 5.868 13.117 13.670 0.4663 -0.4231 -0.2034 +25904NA NA18489 10.789 9.498 21.908 -0.2488 -0.4884 0.0554 +25905NA NA18490 8.880 9.341 18.453 -0.0391 0.5603 0.3098 +25906NA NA18491 10.365 10.180 31.285 -0.1872 -0.2478 -0.3161 +25907NA NA18492 8.082 12.703 25.417 0.5007 -0.2706 0.2244 +25908NA NA18493 9.386 14.673 13.292 0.0600 -0.6629 -0.2771 +25909NA NA18494 13.926 12.822 13.472 0.2908 0.4290 0.0445 +25910NA NA18495 15.610 2.512 30.241 -0.5089 -0.6652 0.1776 +25911NA NA18496 12.132 14.308 6.855 -0.2636 0.1610 -0.1696 +25912NA NA18497 3.233 4.231 29.158 -0.2750 0.7439 0.3179 +25913NA NA18498 8.559 3.747 8.969 0.2705 -0.0691 0.3086 +25914NA NA18499 10.603 2.113 19.430 0.4842 0.3257 -0.1005 +25915NA NA18500 9.097 8.631 26.412 0.8690 -0.2198 0.1522 +25916NA NA18501 2.135 11.009 11.961 -0.2687 0.1155 -0.1532 +25917NA NA18502 4.157 10.104 13.308 0.1398 -0.2705 0.3201 +25918NA NA18503 10.351 9.142 28.596 -0.0775 -0.8365 0.0896 +25919NA NA18504 5.145 12.913 13.731 -0.2486 0.3690 -0.2327 +25920NA NA18505 4.433 15.695 2.132 0.1802 0.5199 -0.0780 +25921NA NA18506 1.972 10.146 5.689 0.3367 -0.7471 0.2367 +25922NA NA18507 7.276 5.095 6.731 0.4603 -0.3250 0.4565 +25923NA NA18508 15.353 11.970 1.136 -0.0749 -0.0425 0.4813 +25924NA NA18509 4.261 14.220 19.010 0.0527 0.4321 -0.6064 +25925NA NA18510 6.886 2.064 10.453 0.7082 0.5373 0.6006 +25926NA NA18511 12.583 15.344 29.501 -0.3862 0.4966 -0.3090 +25927NA NA18512 12.676 4.461 8.583 -0.1206 0.1652 0.4846 +25928NA NA18513 13.188 1.111 27.302 0.3242 -0.0152 -0.2956 +25929NA NA18514 8.098 12.448 13.900 0.2826 -0.0434 0.3783 +25930NA NA18515 10.926 1.861 14.882 0.2807 -0.0374 0.2332 +25931NA NA18516 11.965 7.343 18.926 -0.0545 -0.1225 0.4197 +25932NA NA18517 4.309 6.841 2.526 0.1450 -0.0446 0.3241 +25933NA NA18518 11.396 4.192 11.164 -0.4457 -0.0974 -0.3943 +25934NA NA18519 15.082 2.079 29.697 -0.0647 -0.3262 0.5087 +25935NA NA18520 15.114 4.547 21.637 -0.6312 0.3784 0.1744 +25936NA NA18521 9.018 10.803 19.156 -0.2354 0.0541 -0.5659 +25937NA NA18522 0.188 1.767 30.393 -0.4135 0.2887 -1.1035 +25938NA NA18523 10.259 6.243 4.948 -0.4606 0.6659 0.1580 +25939NA NA18524 7.036 0.972 18.304 -0.2142 -0.2436 -0.2286 +25940NA NA18525 6.541 13.110 8.398 -0.2999 -0.1460 -0.1637 +25941NA NA18526 7.862 12.785 18.668 0.3296 0.2751 -0.1826 +25942NA NA18527 3.569 14.665 11.037 -0.1040 -0.1119 0.0974 +25943NA NA18528 13.749 11.741 1.575 0.3583 -0.1907 0.0201 +25944NA NA18529 3.910 10.914 9.246 0.1584 0.0983 0.2306 +25945NA NA18530 9.602 12.899 5.419 0.4821 0.2337 0.2322 +25946NA NA18531 7.970 11.558 9.450 -0.1212 -0.1961 -0.3418 +25947NA NA18532 4.720 6.084 17.421 0.1758 0.3144 -0.1016 +25948NA NA18533 1.039 15.572 24.627 -0.2704 0.3430 0.1057 +25949NA NA18534 13.124 10.194 22.978 0.4395 0.0060 0.7596 +25950NA NA18535 10.735 4.917 26.351 0.0420 -0.2465 0.5221 +25951NA NA18536 9.910 12.510 7.741 0.5859 0.1081 0.0027 +25952NA NA18537 4.688 8.994 24.450 -0.7254 0.4345 -0.4311 +25953NA NA18538 14.505 9.549 18.505 0.1315 0.0948 0.4262 +25954NA NA18539 14.360 6.698 8.393 -0.2907 0.3002 -0.3371 +25955NA NA18540 6.564 6.674 25.778 -0.1755 0.1687 -0.4377 +25956NA NA18541 11.965 6.912 5.406 -0.2506 -0.1062 0.5169 +25957NA NA18542 6.175 10.587 29.605 -0.1705 0.3381 0.1313 +25958NA NA18543 5.257 14.060 30.683 0.3407 0.0978 -0.0646 +25959NA NA18544 9.607 8.117 26.950 0.2702 1.0151 0.3433 +25960NA NA18545 7.292 13.638 0.525 0.2288 -0.0060 0.1937 +25961NA NA18546 1.764 11.328 8.002 0.1214 0.3216 -0.1150 +25962NA NA18547 13.943 14.214 31.826 0.1421 0.2551 0.3215 +25963NA NA18548 12.862 2.238 14.682 -0.1523 0.0595 -0.1243 +25964NA NA18549 3.602 6.614 27.326 -0.3819 -0.0113 -0.3688 +25965NA NA18550 9.431 8.856 18.588 0.1086 0.3107 0.5138 +25966NA NA18551 5.128 12.172 13.436 0.0197 0.1382 -0.4626 +25967NA NA18552 3.932 3.864 20.546 -0.3634 -0.3142 0.0047 +25968NA NA18553 12.156 15.264 22.980 -0.1912 0.3080 0.0435 +25969NA NA18554 3.366 14.743 19.035 -0.0826 0.8352 0.3666 +25970NA NA18555 7.366 14.532 11.010 0.3813 0.1903 -0.8151 +25971NA NA18556 9.960 13.623 30.571 0.1380 -0.1148 -0.1000 +25972NA NA18557 8.124 0.672 20.366 -0.4830 -0.6000 0.8014 +25973NA NA18558 2.700 8.181 19.829 0.2437 0.0181 0.0353 +25974NA NA18559 3.936 15.654 4.638 0.5760 -0.3240 -0.4154 +25975NA NA18560 9.587 6.067 3.032 -0.3978 -0.2086 0.2374 +25976NA NA18561 13.859 2.720 14.280 -0.0238 0.2268 -1.0621 +25977NA NA18562 8.995 9.464 11.166 0.0105 -0.0204 -0.1418 +25978NA NA18563 14.363 2.131 26.413 -0.3777 0.1408 -0.0396 +25979NA NA18564 11.589 0.689 30.167 -0.5795 0.1952 -0.2348 +25980NA NA18565 4.240 11.784 6.369 0.1480 -0.3400 -0.1455 +25981NA NA18566 6.474 12.241 26.849 0.4845 0.0756 0.5156 +25982NA NA18567 13.811 14.095 14.682 0.1710 0.4842 0.1310 +25983NA NA18568 7.616 2.726 18.956 -0.0491 -0.0552 0.2200 +25984NA NA18569 0.637 15.178 3.378 -0.1109 0.2470 -0.3131 +25985NA NA18570 0.117 4.548 17.560 0.1844 0.0554 -0.6772 +25986NA NA18571 12.284 15.215 31.449 0.0432 -0.2935 -0.1213 +25987NA NA18572 6.220 3.644 7.767 0.3659 0.0277 -0.2156 +25988NA NA18573 13.560 4.694 27.585 0.1252 -0.4968 0.2624 +25989NA NA18574 12.285 4.299 2.314 0.2216 -0.1963 -0.2584 +25990NA NA18575 13.064 6.558 24.671 0.1012 0.4000 -0.1659 +25991NA NA18576 3.594 13.740 23.492 -0.0742 0.2448 -0.2965 +25992NA NA18577 14.984 0.965 2.550 -0.3384 -0.2481 -0.3830 +25993NA NA18578 14.148 2.948 10.378 -0.0409 0.9347 0.2950 +25994NA NA18579 2.336 13.812 19.513 -1.0132 -0.5449 0.4533 +25995NA NA18580 2.819 15.338 17.915 0.2100 -0.1274 0.0178 +25996NA NA18581 7.007 1.358 20.866 -0.2153 0.2400 0.2142 +25997NA NA18582 6.332 9.508 8.341 -0.0347 -0.1169 -0.1582 +25998NA NA18583 6.658 5.608 21.408 0.1435 0.0026 0.0652 +25999NA NA18584 11.169 0.856 12.598 0.2616 0.0599 -0.0561 +26000NA NA18585 11.250 11.092 4.202 0.1752 0.3608 -0.1032 +26001NA NA18586 15.611 10.820 18.367 -0.1153 -0.2586 0.4016 +26002NA NA18587 6.414 8.632 6.461 -0.1183 -0.1070 0.2117 +26003NA NA18588 0.904 11.752 1.027 1.0378 -0.2291 -0.7912 +26004NA NA18589 14.850 3.522 27.390 0.2412 -0.0196 0.0587 +26005NA NA18590 4.285 3.088 16.889 0.3448 -0.5790 -0.1084 +26006NA NA18591 6.831 2.341 6.248 -0.2450 0.1800 -0.5222 +26007NA NA18592 11.974 12.595 2.283 -0.1286 -0.1598 -1.1130 +26008NA NA18593 5.965 6.216 27.712 0.4185 0.4354 0.1696 +26009NA NA18594 11.811 10.061 1.088 -0.1221 -0.1709 -0.1074 +26010NA NA18595 13.873 2.692 19.051 -0.0084 0.0896 -0.0651 +26011NA NA18596 3.340 0.342 0.564 0.0027 0.8431 0.3648 +26012NA NA18597 0.309 14.310 12.294 0.1370 -0.3592 -0.0947 +26013NA NA18598 8.080 1.931 20.243 -0.0928 -0.4665 -0.1766 +26014NA NA18599 12.564 4.416 2.974 -0.0185 0.5070 0.1742 +26015NA NA18600 14.783 11.836 2.475 0.2048 -0.3064 0.5291 +26016NA NA18601 9.837 2.255 4.459 -0.1012 -0.1739 -0.1971 +26017NA NA18602 5.030 11.192 31.987 -0.2913 -0.5355 -0.4226 +26018NA NA18603 2.861 2.929 17.348 0.2019 0.0953 0.1446 +26019NA NA18604 13.572 8.171 18.372 -0.1371 -0.3951 -0.6542 +26020NA NA18605 4.506 3.084 11.709 0.2020 -0.0467 0.2248 +26021NA NA18606 11.768 2.876 4.829 -0.7135 -0.1064 -0.4790 +26022NA NA18607 11.223 8.306 25.974 0.1471 0.0421 0.4022 +26023NA NA18608 8.224 10.645 14.282 -0.0117 0.7155 0.6169 +26024NA NA18609 9.297 7.240 8.459 0.1492 -0.2352 0.3282 +26025NA NA18610 11.802 7.077 14.479 -0.0660 -0.3885 -0.3893 +26026NA NA18611 7.119 8.368 18.291 0.0144 -0.4404 -0.4137 +26027NA NA18612 7.030 4.849 28.146 0.0144 0.6311 0.0093 +26028NA NA18613 5.666 5.643 19.859 0.0659 -0.0185 0.0219 +26029NA NA18614 14.950 8.268 17.776 -0.1002 -0.5755 -0.1817 +26030NA NA18615 2.866 4.053 4.935 -0.1644 -0.3544 -0.0895 +26031NA NA18616 2.917 13.420 21.102 -0.1433 0.1070 0.1144 +26032NA NA18617 8.560 14.379 14.279 -0.2221 0.3802 0.0395 +26033NA NA18618 5.275 2.347 22.634 0.1216 -0.1945 -0.0687 +26034NA NA18619 0.174 4.796 23.806 0.3667 0.2885 -0.4869 +26035NA NA18620 13.703 7.081 13.717 0.1039 0.1256 -0.1140 +26036NA NA18621 1.545 2.352 27.794 0.3811 -0.9172 -0.2057 +26037NA NA18622 12.543 3.040 28.021 0.0366 0.0682 -0.2178 +26038NA NA18623 9.640 3.618 11.013 0.5965 -0.1899 -0.0773 +26039NA NA18624 12.993 2.999 1.390 -0.4513 -0.2881 0.5646 +26040NA NA18625 12.910 14.936 2.422 -0.2538 0.1102 0.0699 +26041NA NA18626 9.475 6.539 14.671 -0.3855 -0.1387 -0.2335 +26042NA NA18627 2.352 14.027 6.703 -0.4516 -0.5122 -0.2209 +26043NA NA18628 12.602 4.602 7.275 0.1024 0.5706 0.1183 +26044NA NA18629 11.477 2.417 7.795 -0.2456 -0.1696 -0.2945 +26045NA NA18630 15.282 11.557 5.305 -0.0124 0.3614 0.4304 +26046NA NA18631 11.670 14.551 25.583 0.1819 -0.0134 -0.1304 +26047NA NA18632 13.594 14.883 18.778 0.1787 -0.3939 -0.5730 +26048NA NA18633 6.601 8.739 10.926 -0.0051 0.0789 -0.0058 +26049NA NA18634 1.443 12.354 9.792 -0.5352 -0.5032 -0.0082 +26050NA NA18635 1.976 5.225 2.358 -0.0192 -0.7885 -0.3859 +26051NA NA18636 5.509 13.788 24.663 -0.7944 -0.3412 -0.3707 +26052NA NA18637 8.150 1.934 2.963 -0.1548 0.3639 -0.4747 +26053NA NA18638 0.811 9.153 31.318 -0.2197 0.0021 0.2308 +26054NA NA18639 4.450 4.988 11.238 -0.0012 0.0128 0.1455 +26055NA NA18640 9.712 5.014 12.942 -0.0264 -0.0098 -0.3062 +26056NA NA18641 4.991 4.008 17.962 0.1357 0.4311 -0.1479 +26057NA NA18642 3.597 12.005 31.307 0.1267 0.1052 0.2593 +26058NA NA18643 7.674 14.649 1.388 -0.1137 -0.0924 0.4325 +26059NA NA18644 15.038 4.655 0.762 -0.1689 -0.2084 -0.1260 +26060NA NA18645 15.028 11.882 13.924 0.2372 -0.3309 0.2387 +26061NA NA18646 2.199 11.120 30.977 -0.0446 -0.3742 0.2291 +26062NA NA18647 8.863 9.585 27.472 0.8073 -0.1535 -0.0616 +26063NA NA18648 0.719 3.551 30.132 0.5520 0.2710 0.0225 +26064NA NA18649 9.405 0.277 8.750 -0.0761 -0.1090 0.3402 +26065NA NA18650 4.439 13.641 14.395 -0.8556 0.3260 0.3113 +26066NA NA18651 6.305 14.048 29.793 0.2935 -0.1231 -0.1273 +26067NA NA18652 4.147 2.208 17.380 -0.3895 0.7872 -0.2465 +26068NA NA18653 2.513 5.563 23.384 0.0458 -0.1727 0.4175 +26069NA NA18654 2.724 3.302 12.439 -0.4418 0.2853 -0.3684 +26070NA NA18655 13.265 9.858 19.510 -0.5049 0.4850 0.1271 +26071NA NA18656 4.679 14.549 2.619 0.4497 0.6458 0.2441 +26072NA NA18657 4.476 6.187 26.208 0.4846 0.1357 -0.0534 +26073NA NA18658 13.495 5.276 13.871 0.1403 0.5424 0.4990 +26074NA NA18659 2.752 1.489 2.357 -0.3244 0.4643 -0.0231 +26075NA NA18660 9.999 1.039 19.058 -0.1509 -0.6294 -0.1078 +26076NA NA18661 14.879 9.864 20.148 0.6940 -0.2194 0.0689 +26077NA NA18662 10.347 4.380 27.936 0.2925 -0.0780 0.5928 +26078NA NA18663 10.290 3.963 0.623 0.1198 -0.1763 -0.1798 +26079NA NA18664 6.685 6.406 21.595 -0.2339 -0.3777 0.1795 +26080NA NA18665 8.845 8.464 14.048 0.1039 0.4983 0.3663 +26081NA NA18666 4.281 1.358 23.489 0.1593 -0.3028 0.2355 +26082NA NA18667 9.636 10.839 9.339 -0.1648 -0.3707 0.2321 +26083NA NA18668 1.173 4.155 17.126 -0.0459 -0.0622 0.1522 +26084NA NA18669 8.935 3.778 10.333 0.0837 0.3080 -0.2395 +26085NA NA18670 5.838 4.019 29.603 0.3382 0.2706 0.8402 +26086NA NA18671 11.970 2.950 2.132 0.1423 0.1712 -0.5635 +26087NA NA18672 10.737 12.986 12.031 0.0148 0.4377 -0.4135 +26088NA NA18673 8.739 7.904 23.356 -0.4009 0.1597 0.3790 +26089NA NA18674 12.439 13.987 2.148 -0.4366 -0.0276 -0.1038 +26090NA NA18675 6.691 3.034 32.019 -0.1670 -0.6931 0.0149 +26091NA NA18676 5.546 0.498 8.949 0.3980 0.1230 -0.1950 +26092NA NA18677 12.302 13.574 8.755 0.0179 0.2605 0.0322 +26093NA NA18678 6.914 0.347 21.305 0.3253 0.1181 -0.2589 +26094NA NA18679 5.583 12.527 29.063 0.0498 0.2027 -0.1847 +26095NA NA18680 5.729 11.654 2.951 0.4029 0.1325 0.1147 +26096NA NA18681 10.413 8.068 18.514 0.0528 -0.5277 -0.2709 +26097NA NA18682 7.814 4.076 29.225 0.0080 -0.3222 0.3202 +26098NA NA18683 15.060 13.472 13.719 0.0236 -0.2332 0.0837 +26099NA NA18684 6.933 10.108 13.915 0.5876 -0.3920 0.1929 +26100NA NA18685 6.609 10.421 7.779 0.4644 0.6992 -0.1023 +26101NA NA18686 8.981 9.194 30.561 0.4080 0.1683 -0.6294 +26102NA NA18687 2.832 7.432 12.829 -0.6009 -0.0527 -0.3897 +26103NA NA18688 11.303 7.289 13.093 -0.4989 -0.4924 -0.3154 +26104NA NA18689 11.432 13.301 5.175 -0.0701 0.0150 0.4900 +26105NA NA18690 3.942 2.678 21.105 0.9728 0.1767 0.3499 +26106NA NA18691 14.342 11.184 18.588 0.3876 -0.1033 -0.3071 +26107NA NA18692 12.835 15.051 14.770 0.4425 0.1356 -0.5558 +26108NA NA18693 0.173 3.880 1.412 0.0951 -0.3434 0.4205 +26109NA NA18694 10.260 1.176 15.009 -0.6007 -0.0666 0.4550 +26110NA NA18695 13.602 4.192 5.255 0.0273 0.4803 0.3454 +26111NA NA18696 5.662 8.704 30.535 0.0375 -0.2202 -0.1958 +26112NA NA18697 2.920 14.967 23.751 -0.0297 -0.4903 0.0419 +26113NA NA18698 9.786 2.238 8.300 -0.2079 -0.2453 0.6974 +26114NA NA18699 12.601 5.932 11.524 0.0590 -0.4395 -0.0701 +26115NA NA18700 13.057 1.362 26.560 0.4341 0.1425 -0.3644 +26116NA NA18701 4.541 8.414 19.230 0.3072 -0.1674 -0.2488 +26117NA NA18702 7.515 8.280 23.588 -0.2030 0.0782 -0.0259 +26118NA NA18703 4.164 10.925 25.611 -0.6464 -0.1427 -0.3489 +26119NA NA18704 7.995 8.238 18.370 0.1070 0.1242 0.7293 +26120NA NA18705 15.472 14.475 28.187 0.1612 -0.7179 -0.1327 +26121NA NA18706 6.414 0.595 25.675 -0.1549 -0.1858 -0.1518 +26122NA NA18707 9.353 0.751 28.019 0.1124 0.2044 0.4933 +26123NA NA18708 13.083 14.756 22.821 0.3100 -0.2755 -0.0086 +26124NA NA18709 7.938 1.751 13.167 0.1873 0.0712 -0.3701 +26125NA NA18710 1.008 12.775 27.248 -0.0105 0.3047 -0.0207 +26126NA NA18711 5.786 14.583 5.329 0.6962 -0.1967 0.0846 +26127NA NA18712 2.663 5.997 18.835 -0.3451 -0.5354 0.7050 +26128NA NA18713 15.485 0.537 26.326 0.0375 0.5474 0.0501 +26129NA NA18714 4.238 3.994 13.154 0.1232 0.4890 -0.1445 +26130NA NA18715 12.475 13.808 24.263 0.1000 -0.5352 0.0588 +26131NA NA18716 10.747 7.090 21.620 0.0860 -0.3765 0.0167 +26132NA NA18717 5.193 9.585 9.156 0.0715 0.1638 -0.1245 +26133NA NA18718 8.964 12.747 4.858 -0.2106 -0.2007 0.0835 +26134NA NA18719 2.608 4.722 16.575 -0.2227 -0.5977 -0.5031 +26135NA NA18720 10.306 5.122 19.578 0.4425 -0.5518 0.2005 +26136NA NA18721 6.613 13.314 18.977 -0.0589 0.1293 0.0422 +26137NA NA18722 2.175 12.015 23.503 -0.0994 0.0393 0.1081 +26138NA NA18723 6.196 14.246 18.393 -0.1910 0.4006 0.1156 +26139NA NA18724 1.134 4.036 22.726 0.5453 -0.0927 -0.3107 +26140NA NA18725 12.224 5.305 23.628 0.1331 0.3619 0.5311 +26141NA NA18726 15.050 0.935 14.723 -0.0235 0.0997 -0.2785 +26142NA NA18727 2.484 5.321 4.315 -0.1574 -0.0098 -0.5229 +26143NA NA18728 9.037 8.137 13.074 0.3421 -0.4863 0.3882 +26144NA NA18729 14.270 12.388 23.330 0.3745 -0.3757 0.3788 +26145NA NA18730 7.647 12.813 13.645 -0.3788 0.3375 -0.2090 +26146NA NA18731 6.697 11.937 2.037 -0.0730 -0.1421 0.1816 +26147NA NA18732 6.102 7.923 13.433 0.3500 0.1409 -0.1193 +26148NA NA18733 13.762 1.771 18.759 -0.6802 0.0294 0.7692 +26149NA NA18734 1.393 1.860 2.307 -0.7575 -0.3051 0.2959 +26150NA NA18735 2.015 4.437 17.129 -0.3935 0.0350 0.4874 +26151NA NA18736 1.814 15.584 18.508 -0.2657 0.1723 0.3708 +26152NA NA18737 5.456 10.026 21.761 -0.3353 0.6770 -0.1075 +26153NA NA18738 9.105 4.493 18.794 -0.4206 -0.3549 -0.4840 +26154NA NA18739 14.008 7.861 21.892 -0.5326 0.3373 0.1176 +26155NA NA18740 2.392 7.177 12.126 -0.3401 -0.1865 -0.2465 +26156NA NA18741 2.092 9.310 25.470 -0.9708 -0.4633 0.4157 +26157NA NA18742 9.996 1.675 31.872 0.1070 0.4297 0.7722 +26158NA NA18743 5.048 9.176 21.937 0.3047 0.1516 -0.6654 +26159NA NA18744 12.711 2.685 12.397 0.2732 0.1240 0.0400 +26160NA NA18745 5.029 3.968 10.790 0.2015 -0.1726 0.0052 +26161NA NA18746 12.469 13.407 12.258 -0.6988 -0.1065 -0.2575 +26162NA NA18747 3.716 14.519 13.731 -0.0754 -0.1262 0.4622 +26163NA NA18748 5.848 8.605 22.158 -0.5169 -0.0216 -0.4077 +26164NA NA18749 10.161 2.801 8.786 -0.2117 0.0522 0.3999 +26165NA NA18750 5.264 0.125 4.773 -0.2150 -0.3286 0.1413 +26166NA NA18751 12.985 5.529 22.780 0.4558 -0.1997 0.3244 +26167NA NA18752 14.991 12.908 18.349 -0.0463 0.1504 -0.1205 +26168NA NA18753 4.349 9.674 23.145 0.4588 -0.3379 0.4210 +26169NA NA18754 1.464 9.487 26.794 -0.1890 -0.3674 -0.1682 +26170NA NA18755 9.810 4.335 19.037 -0.5462 0.4621 -0.3228 +26171NA NA18756 10.126 0.021 0.897 -0.0427 0.1927 -0.5162 +26172NA NA18757 8.732 5.577 28.847 -0.2578 0.1099 -0.3282 +26173NA NA18758 9.016 10.179 7.353 0.5137 0.4611 -0.9508 +26174NA NA18759 15.563 14.091 3.765 -0.1874 0.0232 -0.1172 +26175NA NA18760 13.118 1.302 14.764 -0.0398 -0.1903 -0.3747 +26176NA NA18761 14.005 5.263 18.627 -0.0300 -0.1977 0.2747 +26177NA NA18762 11.531 2.814 19.477 -0.5841 -0.0979 -0.1864 +26178NA NA18763 3.467 2.356 3.279 -0.0643 0.3504 -0.4792 +26179NA NA18764 9.313 13.189 28.708 0.2128 0.0973 0.0095 +26180NA NA18765 14.293 14.213 13.854 0.0632 -0.2161 0.4053 +26181NA NA18766 10.590 4.238 31.696 -0.6367 0.2834 0.2840 +26182NA NA18767 1.484 12.935 4.722 -0.3295 -0.2246 0.0863 +26183NA NA18768 8.077 12.899 22.306 0.0326 -0.3444 -0.1322 +26184NA NA18769 2.651 2.333 29.382 -0.3367 -0.2367 0.0971 +26185NA NA18770 1.076 4.796 12.715 -0.4565 0.2066 0.6856 +26186NA NA18771 11.224 8.041 13.774 -0.3300 -0.0219 0.3271 +26187NA NA18772 14.861 14.368 3.149 0.5992 0.3061 -0.1072 +26188NA NA18773 0.049 14.754 8.694 0.2523 -0.6962 -0.0495 +26189NA NA18774 15.064 11.720 10.410 -0.0255 -0.3538 -0.1814 +26190NA NA18775 12.323 12.713 13.869 -0.0838 -0.0418 -0.0972 +26191NA NA18776 7.176 2.474 31.979 0.1376 -0.1205 0.0964 +26192NA NA18777 12.218 14.284 31.745 -0.5370 0.2783 0.0167 +26193NA NA18778 7.802 1.037 26.012 -0.0556 0.2025 0.2604 +26194NA NA18779 0.468 1.809 9.118 -0.2074 0.0916 -0.6483 +26195NA NA18780 5.125 7.435 7.531 -0.2158 0.1966 0.0615 +26196NA NA18781 1.361 9.590 4.628 -0.2511 -0.1992 -0.0498 +26197NA NA18782 9.594 14.326 7.847 0.7390 0.3371 0.0765 +26198NA NA18783 14.368 0.027 28.423 0.1018 0.3766 0.2853 +26199NA NA18784 8.631 13.661 31.362 0.1912 -0.1988 0.2717 +26200NA NA18785 4.458 2.657 10.805 -0.4650 -0.0358 -0.4403 +26201NA NA18786 6.284 1.958 13.445 -0.4946 -0.2118 0.2894 +26202NA NA18787 0.131 14.131 30.997 0.4980 0.3370 -0.0476 +26203NA NA18788 11.168 7.132 32.125 0.3975 0.0927 -0.1424 +26204NA NA18789 0.859 4.543 2.222 0.3281 0.0924 -0.4370 +26205NA NA18790 8.680 11.860 22.647 -0.0318 -0.1301 -0.2958 +26206NA NA18791 5.446 7.259 20.382 -0.2974 -0.5234 0.6002 +26207NA NA18792 0.630 14.882 9.313 0.2387 0.4053 0.1499 +26208NA NA18793 6.957 7.927 7.058 0.5867 0.6460 -0.2620 +26209NA NA18794 3.419 11.865 30.045 0.3654 0.7120 -0.2705 +26210NA NA18795 14.115 11.437 20.990 -0.8027 0.1291 -0.3540 +26211NA NA18796 6.256 2.357 8.026 0.6560 -0.3377 0.2572 +26212NA NA18797 0.382 3.818 25.217 -0.0224 0.4794 0.0605 +26213NA NA18798 5.291 5.384 29.452 -0.3169 -0.1647 -0.4638 +26214NA NA18799 7.930 13.507 31.742 -0.0495 0.1438 -0.1892 +26215NA NA18800 4.578 1.936 12.924 -0.2551 -0.3864 -0.0410 +26216NA NA18801 5.022 0.988 7.760 -0.1625 0.1151 0.7972 +26217NA NA18802 6.624 8.136 20.671 -0.4876 -0.2236 0.0161 +26218NA NA18803 3.551 0.616 22.472 0.0022 0.2186 -0.1192 +26219NA NA18804 1.302 10.090 0.887 0.3497 -0.2095 -0.3993 +26220NA NA18805 5.139 10.705 22.379 0.0171 0.3645 -0.0789 +26221NA NA18806 3.265 10.976 10.044 -0.0355 -0.8380 0.0158 +26222NA NA18807 10.330 5.600 25.573 0.0425 0.2132 -0.1891 +26223NA NA18808 0.637 6.652 1.417 -0.6655 -0.1847 0.0493 +26224NA NA18809 1.499 5.152 17.156 0.4063 0.1849 0.0202 +26225NA NA18810 8.421 0.991 20.652 -0.1522 -0.3891 0.0227 +26226NA NA18811 0.045 9.231 27.859 -0.3733 -0.5402 0.4636 +26227NA NA18812 4.924 15.222 4.549 0.2209 -0.1886 -0.2545 +26228NA NA18813 14.682 14.102 27.356 0.1650 -0.0208 -0.5474 +26229NA NA18814 6.598 0.287 7.876 0.0459 0.1471 -0.3099 +26230NA NA18815 11.884 10.076 26.321 0.0731 0.0227 0.0142 +26231NA NA18816 7.112 11.936 30.498 0.0674 -0.1712 0.3832 +26232NA NA18817 8.123 3.339 20.179 -0.5137 -0.0694 0.0928 +26233NA NA18818 12.240 7.935 13.511 -0.2454 -0.4660 0.1531 +26234NA NA18819 4.608 13.324 3.829 0.0570 0.2736 -0.3129 +26235NA NA18820 14.220 10.903 31.105 -0.5554 0.3229 0.2658 +26236NA NA18821 7.237 0.211 31.280 -0.0933 0.3486 0.0253 +26237NA NA18822 1.552 0.395 13.275 -0.4827 -0.2064 0.1940 +26238NA NA18823 9.147 15.120 4.259 -0.0344 -0.4688 0.1312 +26239NA NA18824 0.516 8.158 10.146 0.0899 -0.0387 -0.1105 +26240NA NA18825 5.860 4.536 7.418 0.2404 0.2289 -0.0252 +26241NA NA18826 11.131 0.313 30.757 -0.0982 0.4868 -0.3426 +26242NA NA18827 4.175 7.132 28.732 0.5223 -0.4929 0.1369 +26243NA NA18828 8.983 7.938 2.368 -0.0310 0.2780 -0.0500 +26244NA NA18829 10.962 9.704 19.318 0.1103 -0.2334 -0.1067 +26245NA NA18830 11.332 7.094 10.816 0.2633 -0.1049 0.1500 +26246NA NA18831 14.333 6.819 18.451 0.2516 -0.2754 0.0249 +26247NA NA18832 1.576 14.384 31.593 -0.2080 0.0394 -0.0163 +26248NA NA18833 15.586 14.606 13.606 1.1233 0.3234 0.2756 +26249NA NA18834 8.100 14.169 19.399 0.6981 -0.3297 0.3952 +26250NA NA18835 1.579 10.395 2.629 -0.2989 0.0049 -0.0817 +26251NA NA18836 5.877 9.864 17.932 0.5740 0.0190 -0.0126 +26252NA NA18837 2.583 14.653 0.510 0.0796 0.2113 -0.2235 +26253NA NA18838 2.810 11.910 11.215 -0.2468 -0.4901 0.2524 +26254NA NA18839 8.942 14.896 0.664 -0.7831 -0.2851 -0.0141 +26255NA NA18840 9.632 5.211 0.801 0.3823 -0.1683 0.3571 +26256NA NA18841 13.082 5.580 14.523 -0.2791 0.3624 0.3440 +26257NA NA18842 12.857 1.302 18.870 0.1737 -0.2230 0.3218 +26258NA NA18843 12.683 10.503 14.203 -0.2409 -0.1183 0.5375 +26259NA NA18844 7.539 3.147 1.537 -0.3554 0.1105 -0.0526 +26260NA NA18845 10.523 11.435 8.962 -0.1119 -0.4130 0.3058 +26261NA NA18846 4.429 1.946 18.197 0.2127 -0.3223 0.3348 +26262NA NA18847 11.913 6.266 19.271 0.0726 -0.0716 -0.2289 +26263NA NA18848 1.357 14.317 13.311 0.5367 0.2035 0.3252 +26264NA NA18849 0.146 12.918 18.241 -0.1984 -0.1852 -0.3251 +26265NA NA18850 3.559 7.759 29.178 0.0689 0.2233 0.1626 +26266NA NA18851 6.679 1.324 18.030 0.1909 -0.1172 -0.5912 +26267NA NA18852 2.955 6.322 17.159 0.0501 -0.2622 0.2539 +26268NA NA18853 3.595 12.413 17.431 0.2159 0.0915 0.1377 +26269NA NA18854 3.819 11.991 2.157 -0.2946 -0.0283 -0.0566 +26270NA NA18855 2.044 13.586 30.971 0.5205 0.1043 -0.0880 +26271NA NA18856 9.234 4.741 24.384 0.1741 -0.1180 0.4164 +26272NA NA18857 10.081 4.622 24.936 -0.0588 -0.1317 0.6428 +26273NA NA18858 0.779 2.297 19.048 0.0351 -0.2780 -0.2453 +26274NA NA18859 8.069 13.805 14.538 0.4190 -0.2656 0.0395 +26275NA NA18860 12.024 1.117 28.944 -0.0837 0.4717 0.1234 +26276NA NA18861 6.183 9.232 12.418 0.1843 0.0125 -0.2370 +26277NA NA18862 6.814 1.514 1.902 -0.2766 0.3928 0.3497 +26278NA NA18863 13.499 1.339 2.321 0.0883 -0.5411 0.5191 +26279NA NA18864 8.732 15.526 14.809 -0.1057 0.5131 0.0963 +26280NA NA18865 14.522 4.637 11.333 -0.6456 0.0573 0.3073 +26281NA NA18866 7.581 11.300 13.881 0.3301 -0.5246 -0.3130 +26282NA NA18867 7.291 1.242 28.792 0.3330 -0.4654 -0.0556 +26283NA NA18868 14.085 0.265 13.999 0.4015 0.0564 0.3208 +26284NA NA18869 11.345 13.486 26.138 0.1395 0.0524 0.0151 +26285NA NA18870 9.181 9.603 6.214 0.4349 0.4968 -0.0742 +26286NA NA18871 12.558 3.588 23.850 0.1424 0.1681 0.0142 +26287NA NA18872 11.748 11.730 0.456 0.5246 0.1200 -0.0456 +26288NA NA18873 10.754 2.861 3.062 -0.3367 -0.0775 0.2252 +26289NA NA18874 13.728 9.174 18.553 -0.2192 -0.4563 -0.2043 +26290NA NA18875 13.650 5.921 11.434 0.0444 -0.5742 -0.1681 +26291NA NA18876 2.935 3.099 3.055 0.0220 0.1467 0.1182 +26292NA NA18877 14.871 14.106 29.568 -0.2810 -0.1376 0.3718 +26293NA NA18878 10.258 8.686 3.196 0.1167 -0.0650 0.2865 +26294NA NA18879 2.932 9.212 12.956 -0.3471 -0.1576 0.0209 +26295NA NA18880 4.326 6.428 1.538 0.3465 0.0997 -0.0235 +26296NA NA18881 5.976 13.351 2.439 0.2772 -0.3271 0.3089 +26297NA NA18882 6.264 14.168 3.639 0.5135 -0.4948 -0.1192 +26298NA NA18883 4.187 15.556 7.979 0.2173 -0.1522 0.2836 +26299NA NA18884 10.524 6.806 6.159 0.2157 -0.1350 -0.3537 +26300NA NA18885 12.836 6.784 11.995 0.0785 -0.3094 0.1218 +26301NA NA18886 11.051 0.136 19.111 0.3888 0.5780 0.3409 +26302NA NA18887 15.279 13.359 28.241 0.4069 -0.3356 0.1491 +26303NA NA18888 3.012 7.640 19.151 0.5914 -0.4481 -0.1203 +26304NA NA18889 0.961 10.048 7.303 -0.0893 0.2141 0.2354 +26305NA NA18890 8.437 15.631 19.791 -0.2443 0.0295 -0.2463 +26306NA NA18891 14.760 5.333 18.559 -0.0456 -0.5633 -0.4023 +26307NA NA18892 4.773 0.405 28.217 0.1310 0.2966 0.4075 +26308NA NA18893 3.478 2.522 17.361 0.5099 0.3096 -0.6526 +26309NA NA18894 12.013 11.984 13.470 -0.5003 0.0553 0.0255 +26310NA NA18895 10.890 9.056 10.048 -0.2948 -0.0469 0.5614 +26311NA NA18896 15.452 12.105 6.345 -0.3470 -0.1050 0.4122 +26312NA NA18897 12.776 3.358 14.811 -0.0510 -0.0437 0.1664 +26313NA NA18898 11.756 15.202 3.493 0.4623 0.0735 0.3412 +26314NA NA18899 13.451 4.939 22.639 -0.1157 0.1407 0.4664 +26315NA NA18900 3.603 1.576 8.658 -0.3750 0.2440 -0.0675 +26316NA NA18901 15.384 10.875 8.831 0.4155 -0.0952 0.1514 +26317NA NA18902 11.664 9.571 24.668 0.0569 -0.2017 0.2583 +26318NA NA18903 5.206 6.751 1.392 0.4581 0.2634 0.5233 +26319NA NA18904 2.162 10.210 29.737 0.6570 0.5643 0.0358 +26320NA NA18905 4.877 5.355 8.044 0.0082 0.0060 0.2077 +26321NA NA18906 14.432 12.891 29.233 -0.4861 -0.5269 -0.4303 +26322NA NA18907 7.334 11.937 11.141 0.4196 -0.1711 0.0300 +26323NA NA18908 6.141 15.375 25.832 -0.2238 -0.4749 0.7729 +26324NA NA18909 8.548 9.133 9.115 0.0885 -0.2150 -0.3287 +26325NA NA18910 4.026 1.734 4.314 0.1753 -0.0301 0.4124 +26326NA NA18911 4.493 4.920 29.380 -0.5741 -0.1929 0.0353 +26327NA NA18912 5.777 15.261 22.926 -0.2961 -0.6213 -0.6658 +26328NA NA18913 15.556 1.526 13.362 0.4101 0.1638 -0.4780 +26329NA NA18914 11.590 3.772 15.142 0.3647 0.5480 0.6357 +26330NA NA18915 4.946 10.828 12.849 -0.1990 -0.1764 0.0846 +26331NA NA18916 9.154 6.623 30.059 -0.1737 -0.3931 -0.3153 +26332NA NA18917 15.529 13.207 19.885 -0.0510 -0.0722 0.2821 +26333NA NA18918 9.680 5.136 6.498 0.4390 -0.0995 0.3822 +26334NA NA18919 2.787 13.038 19.090 -0.4621 0.3879 -0.1017 +26335NA NA18920 7.986 1.872 0.343 0.1781 -0.2319 0.0587 +26336NA NA18921 5.215 11.805 31.099 0.0974 0.1230 -0.7513 +26337NA NA18922 10.145 6.352 18.800 0.1460 -0.3758 -0.6926 +26338NA NA18923 8.147 14.808 4.080 -0.3002 -0.0137 0.1342 +26339NA NA18924 0.829 2.642 7.398 0.1610 0.4168 0.7785 +26340NA NA18925 6.030 6.470 13.436 0.2787 -0.3100 0.4810 +26341NA NA18926 13.913 4.921 13.318 -0.0792 -0.1639 -0.2169 +26342NA NA18927 4.693 7.327 29.059 0.4629 0.1850 0.2276 +26343NA NA18928 14.556 2.905 23.542 0.3522 -0.2843 0.1780 +26344NA NA18929 10.019 7.057 10.266 -0.3172 0.0864 -0.0254 +26345NA NA18930 9.860 11.353 5.623 -0.2210 -0.8578 0.4178 +26346NA NA18931 8.590 8.204 26.070 0.2854 -0.1316 -0.5970 +26347NA NA18932 2.784 10.154 0.805 0.0033 0.4353 0.0678 +26348NA NA18933 0.187 9.922 31.523 0.0378 0.0637 0.4425 +26349NA NA18934 12.713 10.101 2.065 0.1974 0.3633 0.6192 +26350NA NA18935 8.477 0.728 22.437 -0.1931 -0.3334 -0.3552 +26351NA NA18936 5.793 2.949 26.380 0.2367 -0.3568 0.2259 +26352NA NA18937 12.381 11.813 28.390 -0.2141 0.4443 -0.2666 +26353NA NA18938 3.519 1.649 27.325 -0.1612 0.2770 -0.5819 +26354NA NA18939 1.511 12.385 22.212 0.5888 0.3175 0.1462 +26355NA NA18940 9.031 1.072 19.136 0.3505 0.4273 0.3964 +26356NA NA18941 0.991 7.470 13.074 -0.0443 -0.0105 0.1496 +26357NA NA18942 7.560 9.025 12.199 -0.0253 -0.3199 0.2631 +26358NA NA18943 8.812 5.876 7.151 0.2828 -0.2415 -0.2819 +26359NA NA18944 15.351 11.509 0.115 -0.1925 -0.1237 -0.1673 +26360NA NA18945 8.830 3.384 28.244 -0.0606 -0.8017 -0.0404 +26361NA NA18946 12.529 14.156 2.913 0.1913 -0.0670 -0.1501 +26362NA NA18947 14.002 3.069 6.609 -0.2773 -0.0702 -0.1564 +26363NA NA18948 0.522 7.336 10.867 0.1482 0.6603 0.1069 +26364NA NA18949 12.405 9.666 3.646 -0.4094 -0.0950 0.2941 +26365CL CL18950 3.350 11.192 4.481 0.3035 0.1164 -0.3242 +26366CL CL18951 10.792 4.797 25.252 -0.0158 -0.2570 -0.1078 +26367CL CL18952 1.065 15.209 12.738 0.4298 0.0295 -0.5735 +26368CL CL18953 12.085 1.102 27.367 -0.0229 0.2427 -0.3718 +26369CL CL18954 11.685 12.353 4.694 0.0592 -0.2441 0.1295 +26370CL CL18955 6.542 2.582 4.898 0.4777 -0.2245 -0.1294 +26371CL CL18956 5.494 5.245 19.548 -0.2168 -0.3283 0.0732 +26372CL CL18957 15.524 9.090 3.278 -0.4272 -0.1330 0.4338 +26373CL CL18958 0.432 6.579 23.807 -0.0446 -0.3723 0.0299 +26374CL CL18959 9.162 1.208 4.412 0.0727 0.0589 0.4657 +26375CL CL18960 11.632 3.878 2.182 0.0936 -0.5305 0.3049 +26376CL CL18961 6.704 9.432 8.011 0.1085 0.0666 -0.0909 +26377CL CL18962 1.209 7.621 12.230 -0.2101 0.1036 -0.0316 +26378CL CL18963 11.876 9.686 1.468 -0.0624 0.1459 -0.1242 +26379CL CL18964 11.328 5.875 7.791 -0.1081 -0.5917 -0.0197 +26380CL CL18965 1.744 10.226 31.336 -0.1954 0.5799 -0.0641 +26381CL CL18966 12.902 1.208 26.175 0.2193 -0.0069 -0.4033 +26382CL CL18967 6.182 6.248 28.244 0.2511 -0.2172 0.1373 +26383CL CL18968 1.204 4.004 3.049 -0.5891 0.0050 -0.2810 +26384CL CL18969 6.503 10.293 3.753 0.2065 -0.3086 -0.1090 +26385CL CL18970 1.673 6.100 24.722 0.0610 -0.0071 -0.3345 +26386CL CL18971 1.028 6.573 28.643 0.4593 -0.2539 0.1657 +26387CL CL18972 5.137 3.613 23.858 0.7060 -0.2390 0.0690 +26388CL CL18973 13.378 14.664 4.369 0.4434 0.0170 -0.3826 +26389CL CL18974 3.436 6.193 18.541 0.0081 0.3800 0.2055 +26390CL CL18975 8.743 11.008 13.527 0.3263 0.0032 0.1213 +26391CL CL18976 1.788 12.085 1.025 0.2253 0.3456 0.3433 +26392CL CL18977 1.755 6.677 3.864 -0.1857 -0.3389 0.1110 +26393CL CL18978 3.736 6.569 27.830 -0.4326 0.2824 0.0894 +26394CL CL18979 7.806 12.828 8.725 -0.1085 -0.2745 0.4893 +26395CL CL18980 7.544 11.888 9.682 -0.2453 0.1081 0.1208 +26396CL CL18981 6.842 12.607 10.557 0.0565 -0.1549 0.0534 +26397CL CL18982 1.831 13.928 31.327 -0.0098 -0.1789 0.3340 +26398CL CL18983 3.209 6.609 0.662 -0.2590 -0.4049 -0.4182 +26399CL CL18984 5.178 0.881 10.125 -0.2053 0.1978 -0.0998 +26400CL CL18985 7.637 6.019 31.033 0.0864 -0.1637 -0.1101 +26401CL CL18986 4.807 6.280 1.723 -0.0953 0.2655 -0.3725 +26402CL CL18987 13.520 5.075 10.689 -0.4109 -0.1693 0.2192 +26403CL CL18988 7.891 4.524 28.955 -0.0989 -0.0560 -0.3320 +26404CL CL18989 0.363 8.183 11.857 -0.4514 0.2690 0.4299 +26405CL CL18990 2.888 12.481 25.492 -0.4322 -0.1540 -0.1440 +26406CL CL18991 2.102 4.872 6.216 -0.1106 -0.0369 -0.1592 +26407CL CL18992 3.930 1.650 10.749 -0.0288 -0.1511 0.2450 +26408CL CL18993 9.803 3.012 10.122 0.2532 0.2584 0.1892 +26409CL CL18994 9.692 0.679 27.185 0.3603 -0.1062 -0.3889 +26410CL CL18995 13.415 3.288 9.065 -0.2081 -0.4289 -0.2124 +26411CL CL18996 3.653 11.255 12.585 0.3230 -0.4183 0.0740 +26412CL CL18997 7.345 0.105 13.035 -0.3540 -0.3077 -0.5404 +26413CL CL18998 14.233 10.608 9.351 -0.0530 -0.6804 -0.2695 +26414CL CL18999 15.185 0.935 31.381 -0.2058 -0.1542 -0.6074 +26415CL CL19000 3.336 1.198 1.614 -0.3171 -0.0835 0.0185 +26416CL CL19001 8.228 2.127 2.573 0.0641 -0.0987 0.0337 +26417CL CL19002 9.330 3.177 7.856 -0.1314 -0.1291 -0.1949 +26418CL CL19003 10.119 12.932 9.283 0.3011 0.0202 0.3253 +26419CL CL19004 5.257 11.375 31.557 0.0295 0.0992 -0.0035 +26420CL CL19005 4.999 14.186 5.809 0.4359 -0.2647 -0.0006 +26421CL CL19006 7.541 6.894 0.370 -0.4551 -0.2121 0.0508 +26422CL CL19007 10.825 2.608 21.223 0.4689 0.2942 0.8325 +26423CL CL19008 4.111 15.582 4.183 -0.0983 0.2485 0.0938 +26424CL CL19009 4.791 0.048 28.543 -0.1050 -0.2903 0.2847 +26425CL CL19010 7.400 10.239 25.258 0.1559 0.3226 -0.3699 +26426CL CL19011 11.646 12.535 2.043 -0.1364 0.3690 0.2791 +26427CL CL19012 11.903 15.312 29.133 -0.3177 0.1116 0.0815 +26428CL CL19013 0.213 4.545 21.571 0.4050 0.4881 -0.2649 +26429CL CL19014 0.354 1.269 30.158 0.3712 0.1831 0.0878 +26430CL CL19015 4.979 12.044 30.756 0.0308 0.1410 0.0435 +26431CL CL19016 7.682 1.277 20.921 0.1956 0.0309 0.0871 +26432CL CL19017 2.079 9.534 4.841 -0.1937 0.3416 -0.0666 +26433CL CL19018 12.851 4.013 24.896 0.3832 -0.0777 -0.2839 +26434CL CL19019 4.269 1.947 5.317 -0.4365 0.5571 -0.1487 +26435CL CL19020 7.534 3.986 12.104 0.2090 -0.4737 0.1931 +26436CL CL19021 10.167 5.152 25.744 0.1918 -0.0135 -0.1927 +26437CL CL19022 10.450 0.365 23.260 -0.1272 -0.1885 0.2297 +26438CL CL19023 9.424 7.378 7.972 -0.0575 0.2253 -0.2001 +26439CL CL19024 2.891 5.218 30.153 -0.0969 -0.0330 0.3650 +26440CL CL19025 9.807 4.002 8.023 0.2384 -0.2598 -0.3231 +26441CL CL19026 14.030 7.199 13.310 0.3496 -0.0758 0.0005 +26442CL CL19027 8.945 11.517 20.093 -0.1903 -0.1658 0.1290 +26443CL CL19028 8.772 0.205 8.307 -0.1178 -0.1035 0.2179 +26444CL CL19029 6.982 14.053 0.614 0.1507 -0.2456 -0.2672 +26445CL CL19030 7.205 13.737 31.618 0.0869 -0.1816 -0.2499 +26446CL CL19031 8.770 4.859 2.491 -0.2016 -0.0927 -0.0067 +26447CL CL19032 14.679 7.546 18.601 0.3305 -0.0455 0.3528 +26448CL CL19033 5.781 1.892 31.282 0.5614 0.2176 -0.2802 +26449CL CL19034 11.696 0.989 29.328 -0.0330 -0.2139 -0.1943 +26450CL CL19035 9.409 14.452 13.143 -0.2873 0.0725 0.2915 +26451CL CL19036 2.818 11.571 23.789 0.5296 0.0710 0.2341 +26452CL CL19037 6.589 6.159 23.459 -0.5477 -0.0241 0.2723 +26453CL CL19038 7.271 14.984 14.013 -0.3898 0.0730 0.0022 +26454CL CL19039 6.125 13.794 12.972 0.0931 -0.3225 0.0434 +26455CL CL19040 14.197 7.394 21.994 0.4303 -0.3865 -0.2707 +26456CL CL19041 12.335 7.105 10.443 0.0049 -0.1715 0.3518 +26457CL CL19042 0.655 8.114 10.793 0.2582 -0.1375 -0.0206 +26458CL CL19043 11.877 2.174 30.507 0.1017 -0.1636 -0.0166 +26459CL CL19044 14.493 11.005 21.654 -0.2177 0.0333 0.1711 +26460CL CL19045 7.708 0.366 18.728 0.2665 -0.1340 0.5274 +26461CL CL19046 14.161 8.824 19.181 0.0466 -0.3016 -0.1290 +26462CL CL19047 12.628 1.970 5.998 0.2631 -0.2191 -0.3825 +26463CL CL19048 7.829 11.297 24.126 -0.1036 0.2334 0.3721 +26464CL CL19049 6.357 12.653 26.939 0.3965 0.4727 0.0683 +26465CL CL19050 6.961 5.138 9.520 0.3558 0.0793 0.1912 +26466CL CL19051 0.921 9.719 12.242 -0.1488 -0.2711 0.1042 +26467CL CL19052 1.596 7.031 17.776 0.0783 0.2115 0.1412 +26468CL CL19053 14.529 6.205 11.119 0.2074 0.3313 0.0624 +26469CL CL19054 8.581 9.799 31.656 -0.2358 -0.2086 -0.0532 +26470CL CL19055 1.401 0.984 19.215 -0.1718 0.1431 0.0842 +26471CL CL19056 3.527 13.714 10.980 -0.2511 0.2305 -0.5887 +26472CL CL19057 13.091 13.580 1.342 -0.0136 0.5879 0.0352 +26473CL CL19058 0.295 2.827 28.658 0.2808 0.1946 0.2340 +26474CL CL19059 11.133 4.594 23.366 -0.3695 -0.0215 0.2648 +26475CL CL19060 13.893 7.852 27.326 0.2449 0.3864 -0.3710 +26476CL CL19061 5.437 13.985 20.944 0.0069 -0.2173 -0.0650 +26477CL CL19062 13.692 2.216 31.344 0.1668 -0.0176 0.2059 +26478CL CL19063 6.349 13.185 19.363 -0.0168 0.1848 -0.3484 +26479CL CL19064 9.144 2.492 31.379 -0.1970 -0.0541 -0.4404 +26480CL CL19065 0.924 3.280 0.714 0.3257 0.1575 -0.2138 +26481CL CL19066 5.379 11.573 0.519 -0.1498 0.2633 0.4266 +26482CL CL19067 11.740 1.811 25.490 -0.0351 -0.0721 0.5544 +26483CL CL19068 0.886 15.225 8.519 -0.5316 -0.0570 0.1369 +26484CL CL19069 7.264 1.146 29.389 -0.1978 0.2506 0.1174 +26485CL CL19070 7.244 15.687 3.115 -0.0166 -0.0623 0.4001 +26486CL CL19071 9.290 13.766 29.124 -0.0227 -0.1435 -0.1221 +26487CL CL19072 15.067 0.740 1.266 0.1448 0.6808 0.3282 +26488CL CL19073 6.881 6.607 26.111 -0.4267 -0.1623 0.1236 +26489CL CL19074 0.798 0.008 7.979 0.0975 0.1631 0.2212 +26490CL CL19075 1.680 2.319 0.545 0.1570 0.0111 -0.2737 +26491CL CL19076 5.755 6.705 7.838 0.2770 0.2472 0.1068 +26492CL CL19077 13.045 1.344 1.715 0.1110 -0.4837 -0.1379 +26493CL CL19078 13.930 14.080 26.001 0.0000 -0.3600 0.3097 +26494CL CL19079 1.924 6.102 1.653 0.2601 -0.2667 -0.5208 +26495CL CL19080 0.847 15.541 25.966 -0.1121 -0.3075 0.2261 +26496CL CL19081 4.827 0.059 23.646 0.0980 -0.1039 0.1932 +26497CL CL19082 10.418 10.644 31.181 0.5078 -0.1403 0.4406 +26498CL CL19083 2.771 11.495 30.645 0.3410 -0.0461 -0.1834 +26499CL CL19084 7.600 1.220 26.355 -0.2541 0.1105 0.2412 +26500CL CL19085 3.736 11.693 21.318 -0.1883 -0.2895 0.0839 +26501CL CL19086 14.034 10.064 19.531 0.2636 0.3526 -0.0699 +26502CL CL19087 1.369 6.404 8.100 0.1441 -0.2767 -0.2849 +26503CL CL19088 5.468 2.824 11.229 -0.1872 -0.0630 0.2920 +26504CL CL19089 8.564 0.104 25.844 0.1624 -0.0350 0.0684 +26505CL CL19090 8.869 4.432 31.912 0.5093 -0.1362 -0.0740 +26506CL CL19091 9.626 5.809 6.686 -0.1204 -0.1229 0.1113 +26507CL CL19092 7.207 12.662 6.716 -0.1525 -0.1123 -0.1153 +26508CL CL19093 4.401 8.128 1.556 0.2134 0.0149 0.0652 +26509CL CL19094 0.531 11.393 8.190 0.0747 -0.5524 -0.4573 +26510CL CL19095 1.222 10.682 29.234 0.0224 0.1811 0.0303 +26511CL CL19096 1.563 14.929 22.137 0.0031 0.1354 0.1396 +26512CL CL19097 6.940 6.439 28.841 -0.1911 0.1365 -0.1246 +26513CL CL19098 4.618 13.276 25.497 0.0047 -0.0398 0.0221 +26514CL CL19099 5.224 0.014 4.241 0.0852 0.2824 -0.0476 +26515CL CL19100 2.276 4.937 20.241 -0.3180 0.0359 -0.1646 +26516CL CL19101 5.427 11.330 11.556 -0.1613 -0.2908 -0.2821 +26517CL CL19102 4.434 9.829 11.863 -0.0114 -0.3032 0.2266 +26518CL CL19103 5.127 2.801 2.167 0.0911 -0.1476 -0.0922 +26519CL CL19104 11.723 13.835 8.634 -0.2908 0.0196 0.2147 +26520CL CL19105 4.698 2.019 18.618 -0.1646 0.1095 0.1118 +26521CL CL19106 7.270 4.312 7.657 -0.0718 -0.0464 0.2427 +26522CL CL19107 12.176 11.998 21.728 -0.0858 -0.1186 0.0529 +26523CL CL19108 7.155 4.793 10.983 -0.0623 0.1399 -0.0246 +26524CL CL19109 8.468 7.819 2.269 0.3044 0.2797 -0.0783 +26525CL CL19110 13.884 11.934 26.796 0.2825 0.2704 -0.3738 +26526CL CL19111 7.014 6.790 18.695 -0.3575 0.1173 0.0651 +26527CL CL19112 10.494 4.865 25.862 -0.2986 0.2502 -0.2819 +26528CL CL19113 0.533 12.636 7.301 -0.0232 -0.1718 0.4691 +26529CL CL19114 11.806 8.657 25.055 0.2260 0.0413 -0.2707 +26530CL CL19115 3.959 12.112 1.652 0.0982 -0.1680 -0.1697 +26531CL CL19116 9.339 10.849 20.609 -0.2781 -0.1636 0.4607 +26532CL CL19117 14.307 0.767 22.065 0.0243 -0.1406 0.4974 +26533CL CL19118 6.426 14.666 9.349 0.2954 0.2578 0.2778 +26534CL CL19119 7.869 5.932 19.864 -0.2356 0.3535 0.1037 +26535CL CL19120 13.113 10.052 19.587 0.0109 0.3288 0.3399 +26536CL CL19121 1.204 11.619 25.347 0.2272 -0.5360 -0.2555 +26537CL CL19122 1.459 4.142 23.013 0.0737 -0.2109 0.0770 +26538CL CL19123 7.471 1.050 22.902 -0.3866 0.0448 -0.0951 +26539CL CL19124 11.691 10.975 28.125 0.3083 -0.0829 -0.0002 +26540CL CL19125 4.067 12.515 8.946 -0.0295 0.2822 0.2126 +26541CL CL19126 13.803 1.567 2.126 0.4431 0.3632 -0.0362 +26542CL CL19127 9.287 0.313 28.168 0.0310 0.4846 -0.2720 +26543CL CL19128 0.700 12.931 5.225 -0.2929 -0.0882 -0.1626 +26544CL CL19129 1.216 14.184 30.906 0.1033 -0.1928 -0.1631 +26545CL CL19130 13.440 10.926 13.329 -0.0371 0.2559 -0.5465 +26546CL CL19131 4.965 14.135 18.775 0.1319 0.0559 0.4156 +26547CL CL19132 13.471 14.629 5.961 0.0247 0.0564 0.5346 +26548CL CL19133 13.736 14.814 13.692 -0.0598 -0.0193 0.1424 +26549CL CL19134 9.758 14.568 0.048 0.2801 0.2622 0.1092 +26550CL CL19135 0.122 7.907 25.108 -0.0429 -0.3260 -0.1041 +26551CL CL19136 7.071 7.772 23.664 0.1641 -0.0513 -0.3564 +26552CL CL19137 13.417 3.896 11.881 -0.1720 -0.1067 0.1635 +26553CL CL19138 7.590 5.887 12.475 -0.2532 -0.1048 -0.4585 +26554CL CL19139 2.745 12.433 18.835 0.0418 -0.0398 -0.2386 +26555CL CL19140 1.322 1.787 28.178 -0.3771 -0.3937 -0.3797 +26556CL CL19141 10.799 7.387 3.644 0.3891 0.0066 -0.1170 +26557CL CL19142 9.147 13.411 18.838 0.4036 -0.1884 0.0402 +26558CL CL19143 4.233 6.716 30.446 0.1545 -0.1370 -0.0685 +26559CL CL19144 12.243 3.787 30.071 -0.1417 0.0254 0.3448 +26560CL CL19145 14.311 14.474 20.825 0.3833 0.0238 -0.2321 +26561CL CL19146 8.952 5.187 30.012 -0.0783 -0.0954 -0.1055 +26562CL CL19147 4.814 7.683 22.591 0.0830 -0.4661 0.2116 +26563CL CL19148 14.299 6.652 24.124 0.0782 0.0962 0.0787 +26564CL CL19149 0.107 5.843 8.586 -0.2242 0.0168 -0.2757 +26565CL CL19150 7.390 11.757 21.413 0.0400 0.0477 0.0019 +26566CL CL19151 7.062 5.396 11.271 0.1818 -0.1852 -0.1568 +26567CL CL19152 4.788 0.246 13.340 0.4875 0.0111 -0.1499 +26568CL CL19153 1.765 6.881 18.260 0.3183 -0.1596 -0.1802 +26569CL CL19154 7.461 2.707 24.064 -0.0640 -0.3460 0.1887 +26570CL CL19155 0.299 15.195 20.137 0.2059 -0.3198 0.4528 +26571CL CL19156 8.341 3.379 11.798 -0.2072 -0.0393 -0.3612 +26572CL CL19157 5.109 3.397 1.257 -0.1578 -0.2640 0.5982 +26573CL CL19158 0.954 2.580 18.687 0.1372 0.1207 0.0800 +26574CL CL19159 12.490 14.229 10.515 0.4189 0.5010 -0.2306 +26575CL CL19160 3.243 3.179 24.087 -0.2405 0.1773 -0.1206 +26576CL CL19161 12.758 1.022 12.908 0.3515 -0.1364 -0.5452 +26577CL CL19162 8.453 0.277 29.070 -0.0965 0.0127 0.3965 +26578CL CL19163 8.554 12.628 25.152 0.1061 0.0218 0.4527 +26579CL CL19164 9.826 14.464 21.001 0.0172 -0.2769 0.3611 +26580CL CL19165 3.064 4.084 11.308 -0.1165 0.1125 -0.2808 +26581CL CL19166 15.647 7.903 28.083 0.1093 -0.1695 0.1442 +26582CL CL19167 0.519 1.510 20.665 0.0418 -0.0732 0.2997 +26583CL CL19168 3.987 14.827 18.758 -0.0710 0.2981 -0.0137 +26584CL CL19169 3.685 12.798 27.098 0.4606 -0.1798 -0.0449 +26585CL CL19170 10.498 3.858 9.224 0.3722 0.2214 0.3900 +26586CL CL19171 2.022 1.841 18.357 0.3440 0.1539 0.1716 +26587CL CL19172 11.599 12.024 13.703 0.1931 -0.1069 -0.1810 +26588CL CL19173 0.493 6.835 10.741 0.1629 -0.3048 -0.1449 +26589CL CL19174 3.794 8.447 28.517 -0.1401 -0.3629 0.1354 +26590CL CL19175 11.258 11.677 23.898 -0.3516 -0.0734 0.1213 +26591CL CL19176 9.552 8.631 24.844 -0.1331 0.3200 -0.3118 +26592CL CL19177 9.483 5.821 3.091 0.3616 0.0040 -0.4331 +26593CL CL19178 9.560 11.016 3.031 0.4208 -0.0569 0.6093 +26594CL CL19179 6.363 14.842 11.051 0.0059 -0.0971 -0.0047 +26595CL CL19180 9.240 15.169 28.532 -0.1013 -0.0014 0.0720 +26596CL CL19181 1.345 1.782 18.876 -0.1451 0.4076 -0.1171 +26597CL CL19182 13.311 1.646 22.393 0.0500 0.3995 -0.1415 +26598CL CL19183 3.332 12.047 3.878 -0.0413 0.3830 -0.1613 +26599CL CL19184 2.642 12.404 8.918 -0.2149 -0.1013 -0.0046 +26600CL CL19185 7.353 13.833 22.963 0.1400 -0.1165 0.3930 +26601CL CL19186 4.417 3.672 4.496 -0.1412 0.6385 -0.0909 +26602CL CL19187 9.378 10.393 7.085 -0.0336 -0.2689 0.5972 +26603CL CL19188 8.637 15.608 13.447 0.0226 -0.4003 -0.3805 +26604CL CL19189 3.212 9.248 10.355 -0.2460 -0.4520 -0.1756 +26605CL CL19190 0.407 1.120 19.838 -0.4934 0.5987 -0.3047 +26606CL CL19191 13.490 0.087 10.192 -0.0648 -0.0749 -0.0150 +26607CL CL19192 0.463 9.165 24.264 -0.1288 -0.0932 -0.1064 +26608CL CL19193 15.362 4.999 3.128 0.3735 -0.6235 0.0357 +26609CL CL19194 2.949 14.691 19.273 0.0899 -0.0237 0.0919 +26610CL CL19195 10.620 14.109 22.748 -0.1507 0.2421 0.2239 +26611CL CL19196 2.621 1.743 25.395 0.1111 0.2563 -0.3750 +26612CL CL19197 14.033 2.582 1.133 0.1338 0.2769 0.1533 +26613CL CL19198 4.628 2.825 30.438 0.1756 -0.0472 0.0004 +26614CL CL19199 0.962 13.792 23.919 0.1364 -0.0000 0.1262 +26615CL CL19200 7.594 3.359 10.195 -0.2091 0.5009 -0.2130 +26616CL CL19201 13.193 9.153 12.553 -0.0840 -0.1897 -0.1644 +26617CL CL19202 0.401 12.062 1.125 -0.0681 -0.0733 -0.8829 +26618CL CL19203 13.346 12.431 13.308 -0.3209 -0.0918 0.4081 +26619CL CL19204 7.389 2.534 12.306 -0.3013 -0.3813 0.0363 +26620CL CL19205 3.899 13.485 27.412 0.1426 0.0835 0.0203 +26621CL CL19206 2.950 15.702 12.759 -0.1160 0.0377 0.0281 +26622CL CL19207 5.494 7.766 12.584 -0.4356 -0.1499 -0.0613 +26623CL CL19208 7.973 3.427 5.891 0.3275 0.2299 -0.0492 +26624CL CL19209 4.436 10.121 12.649 0.0357 0.1134 0.1761 +26625CL CL19210 10.147 14.986 6.088 -0.0477 -0.3591 0.3168 +26626CL CL19211 14.619 11.469 2.168 -0.2479 0.6150 -0.1004 +26627CL CL19212 7.661 12.126 20.188 -0.3181 -0.1415 -0.1649 +26628CL CL19213 5.941 2.267 19.973 -0.1594 0.3361 -0.3437 +26629CL CL19214 12.074 13.840 1.800 -0.5781 0.0134 0.4447 +26630CL CL19215 3.323 1.976 5.884 -0.0120 -0.2410 0.0234 +26631CL CL19216 12.978 6.764 21.405 0.3823 -0.2207 -0.1440 +26632CL CL19217 12.824 3.987 2.593 -0.2610 0.0431 0.2434 +26633CL CL19218 2.681 5.342 22.979 0.2048 -0.0135 0.0153 +26634CL CL19219 14.086 5.529 1.997 0.1899 -0.3473 0.1177 +26635CL CL19220 12.035 2.567 7.888 -0.0914 -0.0603 0.0548 +26636CL CL19221 14.764 13.650 10.667 -0.0152 -0.1460 -0.0055 +26637CL CL19222 6.475 14.156 2.530 -0.0205 -0.5647 0.2254 +26638CL CL19223 2.665 10.884 25.813 -0.2411 0.0320 0.3270 +26639CL CL19224 4.506 14.728 19.405 -0.0626 -0.0578 -0.1200 +26640CL CL19225 12.219 14.640 26.184 0.0778 -0.2467 -0.0867 +26641CL CL19226 7.209 10.502 24.320 0.1729 0.0987 0.0886 +26642CL CL19227 2.746 4.126 25.150 -0.1572 0.2068 -0.0991 +26643CL CL19228 9.135 3.071 21.365 0.1585 -0.1138 0.3865 +26644CL CL19229 0.678 11.285 0.625 0.3019 0.2917 0.0050 +26645CL CL19230 12.333 13.631 19.309 -0.3076 -0.0231 0.2650 +26646CL CL19231 7.066 12.187 19.479 0.2657 -0.3528 0.0762 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0.3618 +26681CL CL19266 6.138 6.326 6.102 -0.0006 -0.1633 -0.1932 +26682CL CL19267 0.604 0.743 20.937 0.0949 -0.2951 -0.0085 +26683CL CL19268 5.273 1.361 29.225 -0.1128 0.2968 0.0811 +26684CL CL19269 1.958 13.926 18.725 -0.5072 -0.0998 -0.1635 +26685CL CL19270 10.496 14.497 8.122 -0.3974 0.4067 -0.1100 +26686CL CL19271 5.375 10.906 3.424 -0.2787 0.3234 0.2616 +26687CL CL19272 3.505 4.868 17.572 0.0622 -0.1505 -0.2237 +26688CL CL19273 13.283 9.960 0.268 -0.3880 0.2160 0.2346 +26689CL CL19274 7.934 3.550 20.634 0.1558 -0.1988 0.1182 +26690CL CL19275 12.713 14.869 6.719 0.1699 -0.1132 -0.1285 +26691CL CL19276 11.404 12.793 12.422 0.2084 -0.1245 0.0010 +26692CL CL19277 12.652 0.907 2.212 0.1895 -0.4119 -0.1069 +26693CL CL19278 13.620 1.145 12.859 -0.4047 -0.0770 0.1682 +26694CL CL19279 11.438 1.024 2.241 0.1706 -0.4524 -0.0103 +26695CL CL19280 2.625 10.403 2.873 -0.1380 -0.0812 -0.0127 +26696CL CL19281 13.226 4.366 24.879 -0.1774 -0.2480 0.2194 +26697CL CL19282 6.230 9.736 1.028 0.1488 0.0973 -0.2740 +26698CL CL19283 12.289 12.003 3.035 0.2026 -0.2949 0.1451 +26699CL CL19284 0.232 8.611 21.788 0.6779 0.1877 0.3265 +26700CL CL19285 13.098 14.612 23.222 0.4144 0.4338 0.0775 +26701CL CL19286 4.697 6.325 26.258 0.0535 -0.4984 -0.1145 +26702CL CL19287 3.292 12.385 8.094 -0.4186 0.0474 0.0141 +26703CL CL19288 9.163 11.976 23.128 -0.1365 0.2281 0.3935 +26704CL CL19289 0.488 14.656 8.812 -0.2616 0.0251 0.4583 +26705CL CL19290 9.568 0.796 13.889 -0.1929 0.0634 -0.0902 +26706CL CL19291 12.041 14.411 1.538 -0.1796 -0.6792 0.3453 +26707CL CL19292 8.903 9.194 1.771 0.1622 0.0363 0.0518 +26708CL CL19293 5.491 12.116 31.433 0.1095 -0.5137 -0.1374 +26709CL CL19294 1.558 15.350 12.438 -0.1796 -0.4399 -0.2422 +26710CL CL19295 2.783 7.813 12.292 -0.4848 -0.0984 -0.0953 +26711CL CL19296 5.205 15.596 26.409 -0.8455 0.2094 0.0667 +26712CL CL19297 12.109 5.041 19.988 -0.6232 0.1297 0.0733 +26713CL CL19298 15.401 5.075 20.858 -0.3626 0.3207 -0.0076 +26714CL CL19299 4.306 6.282 26.866 0.2190 0.0598 0.0537 +26715CL CL19300 7.051 13.163 28.226 0.0650 0.1610 0.3340 +26716CL CL19301 7.692 8.671 23.654 0.0290 0.0559 0.1300 +26717CL CL19302 5.597 14.829 2.958 -0.0520 -0.1951 0.1393 +26718CL CL19303 0.789 2.039 24.973 -0.5095 -0.2527 0.0732 +26719CL CL19304 14.182 13.255 29.241 0.0833 0.0584 0.1159 +26720CL CL19305 2.904 6.912 28.312 0.4362 0.2667 0.2317 +26721CL CL19306 12.413 4.902 1.077 -0.0334 0.1817 0.8032 +26722CL CL19307 6.717 7.639 29.844 0.0999 -0.0226 -0.1671 +26723CL CL19308 4.959 0.273 2.561 0.2649 0.2249 0.0941 +26724CL CL19309 2.315 9.675 6.175 0.2583 0.1775 0.2185 +26725CL CL19310 1.667 12.107 6.385 0.3008 -0.2792 -0.0754 +26726CL CL19311 1.889 11.171 12.296 0.2318 -0.6141 0.2629 +26727CL CL19312 1.920 10.027 12.585 0.7698 0.0519 -0.0246 +26728CL CL19313 6.604 6.292 22.080 0.3274 -0.0827 0.0131 +26729CL CL19314 12.736 14.840 3.027 -0.1747 0.1125 0.6305 +26730CL CL19315 15.318 4.754 10.566 -0.0051 0.2403 -0.0812 +26731CL CL19316 12.396 13.490 0.774 0.2194 0.4748 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0.3822 0.0323 +26749CL CL19334 1.590 8.430 29.424 0.2946 0.1464 0.2301 +26750CL CL19335 10.283 2.498 23.961 0.2696 0.2521 0.3209 +26751CL CL19336 5.551 9.540 8.883 0.3396 -0.1219 -0.2802 +26752CL CL19337 8.156 13.918 0.716 0.1613 -0.3421 0.4548 +26753CL CL19338 0.506 3.784 2.075 0.6062 -0.2685 -0.2096 +26754CL CL19339 7.138 14.588 29.172 -0.2262 0.2196 -0.5250 +26755CL CL19340 0.202 2.567 3.100 -0.1996 -0.2299 -0.0498 +26756CL CL19341 8.347 14.877 4.951 0.2918 0.0622 -0.1769 +26757CL CL19342 3.018 9.906 0.534 0.1270 0.0439 -0.1150 +26758CL CL19343 14.756 1.068 1.731 0.1138 0.6136 0.0258 +26759CL CL19344 9.205 9.227 26.986 -0.0052 0.1447 -0.1905 +26760CL CL19345 15.539 13.744 28.275 -0.1877 0.2149 -0.1175 +26761CL CL19346 1.543 14.090 24.997 0.1191 -0.0231 0.0314 +26762CL CL19347 12.193 15.356 13.632 -0.3643 -0.1001 0.0888 +26763CL CL19348 14.757 3.429 20.330 -0.0262 -0.2201 -0.0880 +26764CL CL19349 11.956 8.731 7.879 0.2650 -0.1542 0.4453 +26765CL CL19350 11.896 13.136 2.607 -0.0607 0.3795 -0.1646 +26766CL CL19351 3.548 10.391 30.465 -0.1167 -0.0349 -0.1489 +26767CL CL19352 8.726 2.445 26.715 0.2420 -0.4410 -0.3643 +26768CL CL19353 8.272 2.177 19.935 -0.1355 -0.2019 0.4101 +26769CL CL19354 7.251 12.669 2.549 -0.2270 0.2339 -0.2367 +26770CL CL19355 12.153 0.954 29.905 0.2890 -0.2535 0.1216 +26771CL CL19356 7.720 13.059 13.270 -0.4311 0.2096 -0.4751 +26772CL CL19357 2.627 13.780 19.843 0.4909 -0.0924 -0.0813 +26773CL CL19358 7.009 13.953 19.211 0.6884 0.1697 0.6235 +26774CL CL19359 10.346 4.242 4.445 -0.1283 0.3679 0.2367 +26775CL CL19360 3.617 9.168 8.671 0.5460 -0.1103 0.0020 +26776CL CL19361 6.203 7.296 25.995 0.0187 -0.2886 0.3005 +26777CL CL19362 11.293 13.016 26.121 0.1649 0.3126 0.0614 +26778CL CL19363 1.893 11.941 24.180 0.3043 -0.0569 0.3911 +26779CL CL19364 2.250 13.973 0.678 -0.0923 0.1949 -0.0732 +26780CL CL19365 13.974 8.193 13.271 -0.2294 0.3532 -0.3082 +26781CL CL19366 10.937 12.704 20.794 0.0042 0.1770 0.4122 +26782CL CL19367 13.950 11.363 19.245 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0.2627 -0.1482 +26800CL CL19385 1.130 13.333 11.986 -0.4519 -0.1114 0.3218 +26801CL CL19386 5.402 5.008 27.692 0.2132 0.4465 0.5294 +26802CL CL19387 9.178 12.092 8.182 0.2043 0.5093 -0.0271 +26803CL CL19388 5.269 10.449 9.268 -0.1647 -0.2125 0.0152 +26804CL CL19389 4.377 12.066 5.997 0.3128 -0.1372 -0.2784 +26805CL CL19390 9.156 11.777 12.905 0.0123 -0.0572 -0.0624 +26806CL CL19391 3.230 8.085 28.082 -0.1892 -0.3026 0.1978 +26807CL CL19392 0.595 11.161 19.000 0.0418 -0.0705 0.2923 +26808CL CL19393 2.399 11.105 32.013 0.0303 -0.0839 -0.4436 +26809CL CL19394 5.586 14.808 4.470 -0.2300 0.3848 -0.2684 +26810CL CL19395 2.595 1.064 22.928 -0.0240 -0.1074 0.1374 +26811CL CL19396 4.223 0.308 2.383 0.1655 0.7243 -0.1394 +26812CL CL19397 14.461 14.067 31.875 0.5109 0.0940 -0.4162 +26813CL CL19398 5.979 2.033 8.301 0.4690 0.3531 0.6434 +26814CL CL19399 2.696 1.404 8.521 -0.0102 -0.0646 0.0773 +26815CL CL19400 5.775 9.415 12.148 -0.1803 0.3126 0.0276 +26816CL CL19401 3.780 3.030 21.335 0.1025 0.2279 -0.2195 +26817CL CL19402 1.127 14.733 4.241 -0.2165 -0.1497 -0.0533 +26818CL CL19403 7.103 10.001 18.800 -0.0656 -0.0851 -0.0232 +26819CL CL19404 15.111 11.934 20.310 0.4574 -0.0354 0.4065 +26820CL CL19405 12.264 6.574 11.583 0.1810 0.0527 -0.1279 +26821CL CL19406 10.430 8.412 3.913 0.4037 0.1377 0.0481 +26822CL CL19407 11.932 11.998 19.627 0.1442 0.3005 0.3133 +26823CL CL19408 9.615 14.696 19.733 -0.1468 -0.1694 0.0546 +26824CL CL19409 7.069 1.273 26.317 -0.2337 0.1020 0.4150 +26825CL CL19410 14.796 5.611 1.634 0.1059 0.1417 -0.2561 +26826CL CL19411 15.622 15.695 3.442 0.2755 0.2417 -0.4395 +26827CL CL19412 6.762 2.777 31.995 -0.0099 -0.3444 0.5363 +26828CL CL19413 7.337 8.353 4.171 -0.0040 -0.0712 -0.0504 +26829CL CL19414 8.742 4.902 5.287 -0.1313 -0.2358 -0.2657 +26830CL CL19415 14.394 13.736 10.467 -0.0939 -0.2798 0.2941 +26831CL CL19416 1.734 13.631 4.395 -0.5335 0.0213 -0.5510 +26832CL CL19417 1.644 14.242 10.265 -0.0119 -0.2849 0.0355 +26833CL CL19418 12.178 1.749 29.481 -0.5453 0.0764 0.3797 +26834CL CL19419 5.152 6.105 20.858 -0.1831 0.0207 0.3257 +26835CL CL19420 1.271 5.276 26.826 0.1678 0.3925 0.1368 +26836CL CL19421 6.767 4.851 26.715 -0.3166 -0.0341 -0.0019 +26837CL CL19422 7.913 1.174 20.163 -0.5431 -0.0383 -0.0117 +26838CL CL19423 4.732 8.803 28.038 0.1956 -0.2768 0.2400 +26839CL CL19424 13.441 2.838 25.965 0.2443 0.1722 0.0166 +26840CL CL19425 11.116 10.122 19.639 0.2000 0.2743 0.1943 +26841CL CL19426 0.824 6.416 1.015 -0.1265 -0.1939 -0.0452 +26842CL CL19427 11.776 14.005 18.771 0.0162 -0.1321 0.1516 +26843CL CL19428 7.271 11.722 23.838 -0.6849 -0.7349 -0.0513 +26844CL CL19429 10.188 4.108 0.409 -0.1175 0.1286 0.2702 +26845CL CL19430 13.904 7.498 7.653 -0.0784 0.1079 0.1701 +26846CL CL19431 5.687 14.412 30.199 0.5663 0.2202 -0.4957 +26847CL CL19432 5.683 9.025 22.008 0.0142 0.0516 -0.2673 +26848CL CL19433 15.687 10.305 8.074 -0.1735 0.0286 -0.1770 +26849CL CL19434 9.928 6.206 21.791 0.0737 -0.1024 -0.0683 +26850CL CL19435 3.083 14.296 22.854 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0.1872 -0.3227 -0.0258 +26868CL CL19453 6.812 3.453 7.421 0.0348 -0.7594 -0.2835 +26869CL CL19454 15.326 11.608 0.901 -0.1040 -0.2786 0.1897 +26870CL CL19455 10.554 1.096 3.622 0.4141 -0.4296 0.1583 +26871CL CL19456 5.473 7.837 31.233 -0.0076 -0.3618 -0.1007 +26872CL CL19457 0.723 13.697 30.349 0.2374 0.1416 0.3087 +26873CL CL19458 5.007 2.589 18.159 -0.3521 -0.1465 0.0258 +26874CL CL19459 0.154 6.270 20.809 -0.4208 -0.2057 -0.2437 +26875CL CL19460 15.043 4.157 0.781 0.1170 -0.0360 -0.0341 +26876CL CL19461 4.871 3.309 10.750 -0.0220 0.6434 0.3283 +26877CL CL19462 15.467 15.136 13.181 -0.1191 0.1690 0.3163 +26878CL CL19463 10.251 2.910 8.378 0.3684 -0.2808 -0.4341 +26879CL CL19464 9.879 15.215 26.568 -0.4609 0.1969 -0.0778 +26880CL CL19465 12.018 13.429 9.699 0.0167 -0.1883 0.2553 +26881CL CL19466 2.236 1.632 7.575 -0.2104 0.3046 -0.0723 +26882CL CL19467 4.765 7.860 27.049 -0.3346 -0.1922 -0.4293 +26883CL CL19468 10.192 4.225 7.042 0.4468 -0.0034 -0.2212 +26884CL CL19469 6.755 5.471 10.026 -0.2317 0.4174 -0.1586 +26885CL CL19470 14.830 14.920 11.929 -0.1307 0.3363 -0.1608 +26886CL CL19471 8.298 5.791 8.105 0.3273 0.0342 -0.1043 +26887CL CL19472 11.020 12.799 2.171 0.4419 -0.1414 0.0121 +26888CL CL19473 6.510 0.669 29.805 -0.2150 -0.2107 0.4141 +26889CL CL19474 5.259 12.268 0.937 0.1656 -0.2628 -0.1612 +26890CL CL19475 15.383 0.694 10.891 -0.0430 -0.1812 -0.0914 +26891CL CL19476 6.988 0.142 7.630 -0.2575 -0.2073 0.4425 +26892CL CL19477 2.281 7.949 28.950 -0.0376 -0.7291 0.1497 +26893CL CL19478 2.008 8.692 9.960 -0.2108 0.2374 -0.0426 +26894CL CL19479 7.406 3.742 1.975 0.1572 0.3516 -0.4458 +26895CL CL19480 13.649 12.711 8.579 0.0274 0.1098 0.1553 +26896CL CL19481 15.065 8.854 28.448 -0.0292 0.2894 -0.4720 +26897CL CL19482 12.219 15.444 31.557 0.1321 -0.1138 0.0474 +26898CL CL19483 3.025 7.473 19.650 0.0943 -0.1363 -0.0021 +26899CL CL19484 6.428 14.103 19.846 0.1106 0.3091 -0.1673 +26900CL CL19485 0.582 5.308 12.865 -0.9472 0.5028 0.0949 +26901CL CL19486 11.367 5.595 7.360 0.3021 -0.1609 0.2432 +26902CL CL19487 13.521 13.719 5.780 0.0198 -0.3873 -0.2102 +26903CL CL19488 1.570 10.234 30.605 0.5695 -0.6709 -0.1431 +26904CL CL19489 7.099 11.035 1.347 0.2499 0.3036 0.1443 +26905CL CL19490 14.641 1.560 20.406 -0.3770 -0.0949 -0.3534 +26906CL CL19491 4.978 5.374 11.262 0.0496 0.1458 0.0529 +26907CL CL19492 15.253 3.066 29.606 0.0348 -0.3896 -0.4258 +26908CL CL19493 9.737 9.097 28.109 0.0425 -0.1668 -0.3342 +26909CL CL19494 10.536 2.559 31.115 0.3669 -0.0844 -0.3202 +26910CL CL19495 8.565 13.178 22.795 -0.5683 0.2500 0.1748 +26911CL CL19496 6.651 7.856 20.605 0.1438 0.0875 -0.1122 +26912CL CL19497 10.275 3.589 10.812 0.2295 0.2145 0.4012 +26913CL CL19498 14.863 0.012 25.470 -0.4103 0.1761 0.2181 +26914CL CL19499 15.473 3.310 2.514 0.2921 -0.0960 -0.0613 +26915CL CL19500 1.995 6.101 31.822 0.2641 0.0499 -0.1283 +26916CL CL19501 14.174 13.637 22.817 -0.0925 0.0108 0.2632 +26917CL CL19502 4.693 10.248 23.081 0.2173 -0.0157 0.0229 +26918CL CL19503 2.845 11.604 21.932 0.1973 0.3750 -0.1341 +26919CL CL19504 6.234 15.292 8.219 -0.2414 0.3400 0.4041 +26920CL CL19505 14.985 14.006 28.941 0.2626 0.5984 0.0519 +26921CL CL19506 10.942 7.679 20.878 0.0366 0.1755 0.3846 +26922CL CL19507 6.640 0.742 31.350 0.0531 -0.1453 0.1264 +26923CL CL19508 5.044 7.384 7.796 0.3937 0.0331 0.1117 +26924CL CL19509 1.475 9.837 3.404 0.3006 -0.0099 -0.0433 +26925CL CL19510 9.016 6.488 18.847 -0.2179 0.2313 0.2314 +26926CL CL19511 11.840 13.831 5.096 0.2855 0.1195 -0.3153 +26927CL CL19512 6.319 15.475 12.496 0.1603 -0.1161 0.5405 +26928CL CL19513 12.569 0.586 8.270 -0.0350 -0.0601 0.0657 +26929CL CL19514 5.459 2.977 22.973 0.1495 -0.0320 0.2601 +26930CL CL19515 8.799 4.264 23.071 0.0878 0.0868 -0.3069 +26931CL CL19516 11.524 11.498 9.362 -0.4414 -0.1487 0.1730 +26932CL CL19517 10.804 11.079 30.073 -0.1765 0.0693 0.1729 +26933CL CL19518 10.004 15.282 4.396 0.0743 0.4232 -0.1730 +26934CL CL19519 8.233 0.802 22.033 0.1487 0.2349 -0.0627 +26935CL CL19520 0.416 2.121 30.274 0.1832 0.2712 0.1252 +26936CL CL19521 14.397 0.273 1.948 -0.3930 0.1933 0.1830 +26937CL CL19522 15.362 4.061 5.301 0.0560 0.5582 0.4359 +26938CL CL19523 15.382 12.507 13.086 0.2490 0.4953 0.2601 +26939CL CL19524 2.606 1.012 31.806 0.0998 -0.3539 -0.2325 +26940CL CL19525 14.397 10.768 6.942 0.0691 -0.0592 -0.3444 +26941CL CL19526 1.103 9.044 18.224 0.3760 0.5067 -0.3813 +26942CL CL19527 1.455 7.347 6.530 0.0872 0.5603 -0.0406 +26943CL CL19528 3.119 0.390 22.523 -0.0231 -0.0157 0.4455 +26944CL CL19529 0.661 10.905 3.095 -0.0390 0.2685 0.3782 +26945CL CL19530 3.985 5.874 22.455 0.0435 0.3702 -0.4578 +26946CL CL19531 13.387 4.151 1.645 -0.2824 0.4242 0.0533 +26947CL CL19532 14.532 9.263 4.132 0.0823 0.1350 0.4120 +26948CL CL19533 9.669 11.586 12.243 0.3006 -0.1987 0.0706 +26949CL CL19534 11.084 7.175 21.853 -0.1274 -0.1615 0.2014 +26950CL CL19535 5.829 12.413 22.601 0.3301 -0.0144 0.1077 +26951CL CL19536 9.107 1.066 22.398 0.2141 0.0651 0.3109 +26952CL CL19537 0.066 7.274 3.125 0.3889 0.5957 -0.3565 +26953CL CL19538 15.529 5.240 18.425 -0.6324 0.2206 0.0492 +26954CL CL19539 2.751 4.099 30.685 -0.1996 -0.1327 0.4314 +26955CL CL19540 7.553 14.475 3.314 0.1954 0.0378 -0.1477 +26956CL CL19541 8.436 13.196 31.158 0.5326 -0.0688 -0.1562 +26957CL CL19542 13.474 4.746 27.329 -0.1316 0.2192 -0.0559 +26958CL CL19543 4.413 6.256 24.657 -0.4157 -0.2894 -0.0580 +26959CL CL19544 11.527 13.903 13.479 -0.1246 0.1911 0.0326 +26960CL CL19545 7.510 0.048 21.297 -0.0733 -0.2636 -0.3749 +26961CL CL19546 4.767 14.034 9.055 -0.1521 0.0726 0.0141 +26962CL CL19547 5.940 1.056 26.201 -0.2156 -0.1833 0.1133 +26963CL CL19548 9.080 9.147 13.280 -0.0604 0.0533 0.5006 +26964CL CL19549 2.625 5.732 4.064 0.1571 -0.2810 0.2316 +26965CL CL19550 4.584 13.780 2.374 -0.2793 -0.0157 -0.0245 +26966CL CL19551 14.319 4.432 22.442 -0.1609 -0.2193 0.3526 +26967CL CL19552 10.459 8.295 20.782 0.1491 0.2636 -0.5313 +26968CL CL19553 12.591 3.071 22.105 0.2955 0.0945 0.2980 +26969CL CL19554 13.923 15.449 3.231 -0.0728 -0.1633 0.2990 +26970CL CL19555 10.018 0.202 21.593 0.1786 -0.1283 0.0711 +26971CL CL19556 8.488 12.095 1.863 0.2138 0.1210 -0.0019 +26972CL CL19557 9.713 4.785 30.926 -0.0401 0.3875 0.2914 +26973CL CL19558 8.594 0.590 20.943 -0.2510 0.0634 0.0077 +26974CL CL19559 6.803 10.472 22.294 -0.2208 0.5766 0.1632 +26975CL CL19560 1.659 8.545 6.904 -0.3167 -0.0375 -0.0965 +26976CL CL19561 11.335 12.241 28.064 -0.0159 -0.0240 -0.1350 +26977CL CL19562 4.930 6.848 3.284 0.1053 -0.2194 -0.1036 +26978CL CL19563 12.552 8.356 24.548 -0.4019 -0.0846 -0.2410 +26979CL CL19564 3.459 4.294 21.282 -0.1894 0.0663 -0.0197 +26980CL CL19565 7.365 13.321 0.847 0.6743 0.2392 0.2179 +26981CL CL19566 8.526 3.902 27.139 0.0609 0.5022 0.1407 +26982CL CL19567 8.498 7.032 19.770 0.0602 0.2344 -0.3623 +26983CL CL19568 13.003 5.187 23.089 0.1776 -0.2819 -0.1323 +26984CL CL19569 15.105 15.677 6.923 -0.1511 -0.0200 0.1497 +26985CL CL19570 14.950 14.535 29.958 -0.1775 -0.2730 -0.1627 +26986CL CL19571 13.006 4.119 8.764 -0.0114 0.0816 0.0736 +26987CL CL19572 0.587 12.741 30.048 0.1917 -0.0891 0.0505 +26988CL CL19573 14.882 5.923 10.526 -0.1473 0.0196 -0.3695 +26989CL CL19574 5.303 12.511 9.825 -0.1830 -0.1428 0.5795 +26990CL CL19575 13.139 4.195 24.035 0.2397 -0.2822 0.2184 +26991CL CL19576 5.707 10.442 22.365 -0.2180 -0.1634 -0.0909 +26992CL CL19577 10.007 4.995 31.895 0.0564 -0.3481 -0.4341 +26993CL CL19578 2.123 10.923 19.556 0.1865 -0.0831 -0.0276 +26994CL CL19579 3.298 0.266 27.163 0.2981 0.2730 0.1123 +26995CL CL19580 13.582 3.852 9.474 -0.1506 0.3430 0.3309 +26996CL CL19581 1.647 1.839 6.710 -0.1679 0.3744 0.1713 +26997CL CL19582 1.196 5.061 5.262 0.3257 -0.2247 -0.3816 +26998CL CL19583 7.888 14.784 28.827 0.1775 0.1302 -0.0936 +26999CL CL19584 2.037 12.103 26.595 0.2342 0.0746 0.3509 +27000CL CL19585 12.282 3.830 19.680 -0.1912 0.0777 0.0368 +27001CL CL19586 8.667 10.488 10.692 -0.2357 0.0109 -0.1476 +27002CL CL19587 13.265 2.967 29.667 -0.0909 0.0179 0.1961 +27003CL CL19588 3.423 6.487 10.803 0.3404 0.1648 -0.3347 +27004CL CL19589 1.150 0.541 28.401 -0.1660 0.1820 0.1392 +27005CL CL19590 7.740 5.332 6.026 0.0146 0.2890 0.1435 +27006CL CL19591 7.654 13.246 26.332 -0.4982 -0.1199 0.1651 +27007CL CL19592 14.136 4.446 28.002 -0.2196 0.4634 0.2972 +27008CL CL19593 11.064 3.568 30.833 -0.3448 0.5114 0.2880 +27009CL CL19594 9.612 0.371 19.418 -0.0046 0.2799 0.2751 +27010CL CL19595 9.859 11.202 9.263 -0.3480 0.1225 0.3280 +27011CL CL19596 8.209 3.928 21.795 0.0793 0.4241 -0.0204 +27012CL CL19597 7.177 4.070 28.514 0.1621 -0.2690 -0.3552 +27013CL CL19598 15.359 15.535 32.001 -0.3894 0.1323 0.9668 +27014CL CL19599 8.898 3.589 20.374 -0.1829 0.0382 -0.0067 +27015CL CL19600 5.962 15.444 31.341 0.0002 -0.0867 0.0086 +27016CL CL19601 5.094 13.030 18.627 0.4908 -0.2819 -0.0725 +27017CL CL19602 2.368 13.955 30.987 0.5190 -0.0548 0.1893 +27018CL CL19603 10.922 2.709 2.441 0.1811 -0.2431 0.2815 +27019CL CL19604 12.479 6.242 10.817 -0.0704 -0.0250 0.2617 +27020CL CL19605 1.872 9.107 25.081 0.0405 -0.3230 0.5410 +27021CL CL19606 4.612 11.882 2.268 -0.1766 0.1827 0.3707 +27022CL CL19607 14.963 5.643 19.120 -0.0349 0.4490 -0.1440 +27023CL CL19608 6.922 2.474 20.542 0.1103 -0.3995 -0.0857 +27024CL CL19609 5.362 1.125 21.390 0.0739 -0.4246 -0.6323 +27025CL CL19610 0.560 9.242 32.033 -0.2844 -0.1339 0.4111 +27026CL CL19611 9.676 5.631 25.132 0.7355 0.1884 0.1886 +27027CL CL19612 8.041 7.403 23.608 0.3180 0.0622 0.1625 +27028CL CL19613 1.315 12.761 27.975 0.0194 -0.1338 -0.2282 +27029CL CL19614 13.942 1.924 26.506 -0.3033 0.0291 -0.1524 +27030CL CL19615 7.231 15.523 31.647 -0.1602 0.1650 0.4304 +27031CL CL19616 14.626 7.307 26.103 0.0254 0.4989 0.0889 +27032CL CL19617 5.277 4.938 29.183 -0.2824 -0.1989 0.3754 +27033CL CL19618 3.646 11.229 8.684 -0.2612 0.2396 0.1793 +27034CL CL19619 10.505 7.805 9.778 -0.2203 0.3741 0.5512 +27035CL CL19620 6.227 4.656 22.226 0.3272 -0.3158 -0.1655 +27036CL CL19621 7.540 2.291 18.752 -0.5883 -0.0892 0.0611 +27037CL CL19622 0.007 11.466 6.872 0.0441 0.1598 0.1992 +27038CL CL19623 2.637 13.842 2.467 0.3475 -0.1752 -0.4035 +27039CL CL19624 4.488 8.181 18.257 -0.2328 0.3009 0.0580 +27040CL CL19625 6.157 0.033 26.170 0.4077 0.0562 0.2451 +27041CL CL19626 1.083 13.746 8.898 -0.0764 -0.0399 0.1216 +27042CL CL19627 0.170 4.939 7.963 0.0210 -0.5401 0.2616 +27043CL CL19628 10.596 9.525 12.518 0.0221 0.0904 -0.1548 +27044CL CL19629 4.979 10.886 7.214 0.4674 0.3230 -0.5090 +27045CL CL19630 6.222 0.327 31.970 -0.0099 -0.0928 -0.4304 +27046CL CL19631 4.307 6.824 3.931 -0.0298 0.0107 -0.0831 +27047CL CL19632 10.627 13.147 2.965 0.3231 -0.0429 -0.2266 +27048CL CL19633 13.865 6.392 12.502 -0.0814 -0.1225 0.3534 +27049CL CL19634 2.706 0.620 26.308 -0.3575 0.3471 0.3686 +27050CL CL19635 12.578 9.469 26.779 0.5012 -0.6926 -0.0097 +27051CL CL19636 14.723 10.237 12.525 -0.2228 -0.0821 -0.0457 +27052CL CL19637 14.681 9.627 20.515 -0.0054 -0.2650 0.2618 +27053CL CL19638 13.266 1.761 26.806 0.3072 -0.1745 -0.3271 +27054CL CL19639 13.481 1.611 26.039 0.0550 0.0286 -0.2367 +27055CL CL19640 10.588 2.408 19.784 -0.1499 0.2082 0.0578 +27056CL CL19641 9.744 4.546 20.282 0.2956 0.1681 0.3468 +27057CL CL19642 0.869 14.763 24.316 -0.4890 0.1245 0.3032 +27058CL CL19643 9.790 13.797 21.827 -0.2082 0.3618 0.1283 +27059CL CL19644 10.973 2.309 8.587 0.2315 -0.2762 0.3754 +27060CL CL19645 14.409 5.289 7.730 -0.1754 -0.2873 -0.4554 +27061CL CL19646 7.976 3.597 22.573 -0.4316 -0.0288 0.1006 +27062CL CL19647 15.266 12.063 24.648 0.2039 0.0587 0.0354 +27063CL CL19648 15.380 14.462 2.705 -0.0148 0.0794 -0.0422 +27064CL CL19649 14.455 9.356 22.343 0.4170 -0.0472 -0.5819 +27065CL CL19650 10.780 3.561 0.775 0.3963 -0.0543 0.4661 +27066CL CL19651 4.944 11.487 3.707 0.0191 0.1253 0.2350 +27067CL CL19652 15.453 7.866 23.698 -0.3455 -0.2517 -0.1858 +27068CL CL19653 6.798 5.557 24.530 0.1808 -0.1122 -0.3959 +27069CL CL19654 13.671 7.145 11.472 -0.3861 -0.5033 0.2844 +27070CL CL19655 14.126 15.702 30.763 0.3279 0.1243 -0.4700 +27071CL CL19656 4.478 8.838 8.081 -0.2631 0.1985 0.0227 +27072CL CL19657 2.627 1.835 29.639 -0.1865 0.1392 -0.2427 +27073CL CL19658 8.688 3.754 26.398 -0.1530 -0.9119 0.1644 +27074CL CL19659 12.276 11.228 22.278 0.2125 0.1982 0.5541 +27075CL CL19660 9.720 11.481 28.674 -0.1849 0.1099 -0.0222 +27076CL CL19661 13.712 12.999 7.393 -0.0937 0.1253 0.3127 +27077CL CL19662 0.833 3.818 28.500 -0.1099 0.1121 0.3191 +27078CL CL19663 10.819 11.895 4.178 0.4663 -0.0500 0.1058 +27079CL CL19664 10.425 7.264 6.390 0.0957 -0.4293 0.1398 +27080CL CL19665 14.781 3.166 4.198 -0.3392 -0.1104 0.2251 +27081CL CL19666 3.612 1.267 30.225 -0.0974 -0.2446 0.1132 +27082CL CL19667 7.220 7.637 29.214 -0.0567 -0.3321 0.0109 +27083CL CL19668 1.108 13.285 19.887 0.1483 -0.0748 0.4207 +27084CL CL19669 0.236 10.708 21.917 -0.2321 -0.3728 0.3095 +27085CL CL19670 11.680 4.528 0.353 -0.3268 -0.3213 -0.0235 +27086CL CL19671 8.424 12.672 32.009 -0.1417 0.7148 -0.5417 +27087CL CL19672 8.523 0.682 6.232 0.1371 0.1671 -0.2707 +27088CL CL19673 2.213 14.145 4.608 0.1176 -0.4365 -0.3634 +27089CL CL19674 6.170 11.005 29.488 -0.5014 -0.2832 -0.2949 +27090CL CL19675 4.091 6.568 29.190 0.1436 0.2818 -0.2442 +27091CL CL19676 0.536 7.012 0.918 0.0203 0.2140 -0.0277 +27092CL CL19677 3.868 4.159 26.940 0.0141 0.0168 -0.1524 +27093CL CL19678 1.582 11.060 11.590 -0.2607 -0.0766 -0.2076 +27094CL CL19679 5.826 8.854 3.383 -0.0354 0.1177 -0.0776 +27095CL CL19680 10.761 10.876 27.192 0.2837 0.3716 -0.1696 +27096CL CL19681 6.296 6.710 12.417 -0.1857 -0.0809 0.3268 +27097CL CL19682 6.670 6.077 12.632 0.3261 -0.1830 0.1907 +27098CL CL19683 10.998 0.969 12.396 0.4719 0.0336 -0.2570 +27099CL CL19684 6.932 3.796 19.128 -0.1296 0.5043 -0.3444 +27100CL CL19685 0.795 0.476 24.181 -0.2010 0.1590 0.1015 +27101CL CL19686 14.394 6.405 28.943 -0.5343 0.0103 -0.1397 +27102CL CL19687 3.145 4.749 29.161 -0.4516 -0.1276 0.1421 +27103CL CL19688 4.954 4.135 21.825 -0.0010 0.1280 0.5012 +27104CL CL19689 3.858 11.635 7.475 -0.0244 -0.1620 -0.7691 +27105CL CL19690 14.387 0.566 32.026 -0.0220 0.2618 0.1168 +27106CL CL19691 15.159 14.142 19.466 -0.1415 0.1636 -0.1081 +27107CL CL19692 13.734 1.441 27.350 -0.1941 0.3640 -0.0118 +27108CL CL19693 13.348 4.081 5.289 0.1851 0.0625 0.5015 +27109CL CL19694 1.832 4.824 2.054 -0.2777 -0.4568 0.1266 +27110CL CL19695 15.616 11.365 7.744 0.0931 0.1483 0.1103 +27111CL CL19696 13.595 7.043 13.256 0.2593 0.1521 -0.1581 +27112CL CL19697 14.806 2.028 30.523 -0.0782 -0.2000 -0.3185 +27113CL CL19698 7.153 4.203 19.277 0.4776 0.1969 -0.0218 +27114CL CL19699 0.226 6.909 22.926 0.1834 0.2240 -0.0826 +27115CL CL19700 6.006 11.291 3.242 0.3644 0.0845 -0.2382 +27116CL CL19701 4.734 8.181 29.512 0.0797 0.0502 0.1181 +27117CL CL19702 2.666 13.102 24.467 -0.0886 0.4665 0.2695 +27118CL CL19703 8.500 3.772 21.472 -0.0706 0.1977 -0.0715 +27119CL CL19704 5.255 4.724 5.799 -0.2119 -0.3894 -0.3359 +27120CL CL19705 12.706 12.066 12.621 0.1266 0.3687 0.0758 +27121CL CL19706 14.864 11.742 10.875 -0.1197 -0.2278 -0.1258 +27122CL CL19707 14.426 11.127 13.099 0.1863 0.3375 0.3138 +27123CL CL19708 12.154 14.751 31.633 -0.0783 0.3261 0.7112 +27124CL CL19709 14.313 12.467 23.575 0.0348 0.5572 0.0563 +27125CL CL19710 4.480 14.042 11.516 -0.1792 0.0805 -0.1557 +27126CL CL19711 5.322 13.570 9.782 0.1010 0.2821 -0.0203 +27127CL CL19712 3.621 6.895 24.968 0.3304 0.3453 0.2737 +27128CL CL19713 14.538 2.672 10.289 -0.4056 -0.2531 0.3928 +27129NA NA19714 3.053 2.675 21.527 -0.3946 -0.0295 -0.0997 +27130NA NA19715 2.445 9.429 12.731 0.0715 -0.1816 0.4296 +27131NA NA19716 3.236 3.726 16.865 0.1587 0.6983 -0.0904 +27132NA NA19717 4.029 2.617 24.027 0.2673 -0.2710 -0.3482 +27133NA NA19718 1.610 1.890 18.419 0.5047 0.1424 0.5220 +27134NA NA19719 0.783 8.365 11.304 0.2873 0.0711 0.4155 +27135NA NA19720 8.204 3.977 27.632 -0.1925 0.0112 -0.2886 +27136NA NA19721 3.710 6.444 29.599 0.7704 0.3615 0.5276 +27137NA NA19722 9.389 2.931 19.115 -0.6753 0.8612 0.3135 +27138NA NA19723 12.996 3.641 9.409 -0.4283 0.2272 0.0016 +27139NA NA19724 1.245 8.942 17.505 -0.1922 0.0323 0.3133 +27140NA NA19725 3.409 0.801 19.881 -0.1529 0.4842 -0.2480 +27141NA NA19726 6.010 1.217 11.510 0.2312 -0.2507 0.1041 +27142NA NA19727 7.366 11.658 21.893 -0.1843 -0.0992 0.3063 +27143NA NA19728 7.070 7.214 9.450 -0.5223 -0.1765 0.0710 +27144NA NA19729 3.199 9.785 0.017 -0.3852 0.0477 0.1128 +27145NA NA19730 12.450 15.520 1.307 -0.0428 -0.0124 0.1272 +27146NA NA19731 12.653 1.433 1.997 0.1545 0.1837 0.3406 +27147NA NA19732 8.995 4.320 19.751 -0.2330 -0.1078 -0.3060 +27148NA NA19733 4.639 9.284 13.691 0.6671 -0.2966 -0.6146 +27149NA NA19734 5.425 8.423 11.335 -0.3827 -0.3683 -0.1857 +27150NA NA19735 14.705 6.559 18.881 -0.2568 0.2957 -0.1986 +27151NA NA19736 9.413 8.109 22.173 0.2296 -0.3594 -0.2460 +27152NA NA19737 12.448 12.158 23.831 -0.0320 0.1430 0.3364 +27153NA NA19738 11.872 14.412 10.092 0.2971 0.6611 -0.4710 +27154NA NA19739 2.676 8.999 11.868 -0.1778 -0.4941 0.7013 +27155NA NA19740 6.781 3.249 12.620 -0.1606 -0.4182 0.4068 +27156NA NA19741 14.269 15.525 1.846 0.1385 -0.3494 -0.3295 +27157NA NA19742 7.510 15.077 2.768 0.0193 0.0616 -0.7772 +27158NA NA19743 13.028 13.335 31.533 -0.2569 0.2672 -0.3904 +27159NA NA19744 15.123 13.242 14.242 -0.3144 -0.0663 0.8119 +27160NA NA19745 12.368 1.982 5.239 0.1223 -0.3028 -0.5694 +27161NA NA19746 12.078 6.845 22.358 0.1534 -0.4681 0.3993 +27162NA NA19747 4.205 11.755 1.758 -0.1817 -0.2977 0.4865 +27163NA NA19748 0.057 7.466 23.601 -0.2283 0.3591 -0.0525 +27164NA NA19749 14.968 9.078 22.945 -0.1646 0.4306 0.1012 +27165NA NA19750 15.226 5.222 21.004 -0.3249 -0.4280 -0.1263 +27166NA NA19751 2.202 8.616 17.185 -0.2273 -0.6626 0.2146 +27167NA NA19752 13.818 6.974 21.523 -0.0112 0.1650 0.4814 +27168NA NA19753 5.110 14.060 20.588 -0.1222 -0.3676 0.1000 +27169NA NA19754 15.373 0.647 18.735 0.6015 -0.1171 -0.3532 +27170NA NA19755 8.279 0.530 21.294 0.3759 0.1432 0.4835 +27171NA NA19756 10.479 14.522 31.585 -0.1053 0.0642 -0.2708 +27172NA NA19757 12.087 12.056 20.254 0.0527 0.3084 0.1669 +27173NA NA19758 0.611 0.994 20.224 -0.0046 0.0220 -0.2464 +27174NA NA19759 7.443 4.780 8.268 0.0467 -0.0611 -0.1297 +27175NA NA19760 3.036 7.879 11.827 0.0322 -0.0483 -0.0938 +27176NA NA19761 2.106 2.297 17.617 0.2756 0.1131 0.0138 +27177NA NA19762 11.789 8.057 0.535 -0.2977 -0.1003 -0.1565 +27178NA NA19763 10.661 15.273 18.901 -0.1578 -0.1587 0.1946 +27179NA NA19764 6.794 4.137 17.612 -0.1914 -0.1828 -0.0623 +27180NA NA19765 0.893 13.458 13.451 -0.2755 0.6868 -0.4331 +27181NA NA19766 10.710 5.995 7.967 -0.2911 0.3123 0.1223 +27182NA NA19767 10.412 7.050 3.671 -0.2072 0.0572 -0.4826 +27183NA NA19768 7.528 15.524 10.170 0.1025 -0.3817 -0.2603 +27184NA NA19769 6.910 9.804 1.616 -0.2388 -0.0349 0.0273 +27185NA NA19770 10.575 11.287 25.328 -0.1049 -0.0495 -0.2100 +27186NA NA19771 14.272 6.030 31.626 0.0580 -0.4842 0.4335 +27187NA NA19772 12.044 13.827 0.915 -0.0374 -0.6191 -0.6578 +27188NA NA19773 7.890 13.547 0.868 0.5077 -0.1953 -0.2615 +27189NA NA19774 10.583 11.060 18.662 0.1069 0.3051 0.2977 +27190NA NA19775 13.820 7.156 9.572 0.0139 0.3545 0.1284 +27191NA NA19776 13.705 2.501 4.963 -0.3055 0.6178 -0.1423 +27192NA NA19777 6.538 6.790 22.213 0.2370 -0.6873 0.0411 +27193NA NA19778 13.403 11.311 18.915 0.0320 0.1204 -0.2635 +27194NA NA19779 11.703 1.801 26.422 0.0784 0.4495 0.2803 +27195NA NA19780 1.881 9.195 6.111 0.0579 -0.1447 -0.3161 +27196NA NA19781 7.552 15.172 31.438 -0.0875 -0.0459 -0.2438 +27197NA NA19782 7.647 5.623 30.734 0.1699 -0.5812 -0.1751 +27198NA NA19783 0.204 14.722 22.019 -0.0910 -0.2623 0.1671 +27199NA NA19784 4.813 7.790 18.074 -0.3155 -0.2186 -0.0220 +27200NA NA19785 0.618 13.192 18.103 0.3613 0.1726 0.0711 +27201NA NA19786 11.742 12.023 14.539 0.1564 0.1905 -0.0853 +27202NA NA19787 11.322 13.337 2.319 0.7063 -0.3126 -0.1423 +27203NA NA19788 2.736 0.350 25.164 0.0616 0.1618 -0.2586 +27204NA NA19789 11.055 9.655 13.953 0.1076 0.3148 -0.2509 +27205NA NA19790 14.719 6.179 5.727 -0.1266 0.0071 -0.1089 +27206NA NA19791 13.313 10.041 14.123 0.3489 0.0203 0.2615 +27207NA NA19792 3.789 15.071 18.406 -0.1229 -0.5036 -0.1514 +27208NA NA19793 13.824 4.300 1.315 -0.2319 0.1010 0.0063 +27209NA NA19794 4.886 14.296 18.329 -0.1898 0.0623 -0.5773 +27210NA NA19795 15.241 5.094 2.600 -0.2386 0.4741 0.4725 +27211NA NA19796 13.641 1.961 31.759 0.1429 -0.0336 0.4482 +27212NA NA19797 9.673 7.525 14.512 -0.1949 -0.4760 -0.1634 +27213NA NA19798 2.352 11.626 1.082 -0.3551 -0.5719 0.0149 +27214NA NA19799 6.344 9.472 4.180 -0.1405 0.1406 -0.0939 +27215NA NA19800 14.934 10.029 13.475 -0.1300 -0.1810 -0.2796 +27216NA NA19801 5.482 0.628 20.986 0.0708 0.5406 0.0965 +27217NA NA19802 11.679 12.197 1.707 0.3643 -0.1665 -0.2299 +27218NA NA19803 5.110 7.552 12.734 -0.2016 -0.4962 -0.2326 +27219NA NA19804 3.341 13.642 4.998 0.0913 -0.1764 0.0728 +27220NA NA19805 7.845 15.449 21.377 0.0055 -0.5099 -0.3364 +27221NA NA19806 14.211 12.048 10.549 0.0246 -0.0931 -0.2828 +27222NA NA19807 15.626 2.887 29.275 0.2672 0.4002 0.7814 +27223NA NA19808 7.255 7.382 18.267 0.0866 -0.0226 0.3811 +27224NA NA19809 14.151 8.076 10.540 -0.2160 0.0439 0.0004 +27225NA NA19810 14.985 14.956 14.406 0.0577 -0.0421 -0.2078 +27226NA NA19811 4.997 8.705 8.277 -0.3316 0.8685 -0.0135 +27227NA NA19812 12.320 0.239 20.684 -0.3677 0.2839 -0.0024 +27228NA NA19813 6.340 4.498 22.653 0.2202 0.5809 -0.7519 +27229NA NA19814 14.764 1.722 14.301 -0.0607 0.3437 -0.2751 +27230NA NA19815 5.147 1.072 13.494 -0.1419 -0.0574 0.7426 +27231NA NA19816 14.242 6.611 24.623 0.1585 0.2304 -0.4280 +27232NA NA19817 0.599 10.302 12.527 0.1057 -0.9984 -0.2326 +27233NA NA19818 2.332 10.279 27.074 -0.4544 0.1900 -0.3198 +27234NA NA19819 2.049 8.425 29.723 -0.1521 -0.0268 0.0341 +27235NA NA19820 6.026 13.233 12.573 0.0005 0.1735 0.3330 +27236NA NA19821 5.593 2.688 17.902 -0.4420 -0.3365 0.1751 +27237NA NA19822 14.519 3.590 22.784 0.3957 0.6625 0.1714 +27238NA NA19823 3.663 7.650 10.003 0.1053 -0.0699 -0.0462 +27239NA NA19824 8.180 5.143 9.928 0.4129 0.2409 -0.1482 +27240NA NA19825 13.055 14.246 10.505 -0.1497 0.2713 0.3674 +27241NA NA19826 13.677 10.834 28.095 -0.3181 -0.3188 -0.1015 +27242NA NA19827 4.639 11.901 2.897 0.2091 0.2217 0.2915 +27243NA NA19828 15.242 5.836 18.037 -0.3867 0.1924 0.0930 +27244NA NA19829 2.469 9.444 17.235 -0.2625 -0.4556 0.3201 +27245NA NA19830 7.583 4.052 5.008 -0.0283 -1.0514 0.2737 +27246NA NA19831 2.273 2.257 23.239 -0.4931 -0.3360 -0.3366 +27247NA NA19832 5.051 14.462 8.827 0.0776 -0.5541 -0.2104 +27248NA NA19833 7.020 0.756 24.432 -0.2803 0.0651 0.2129 +27249NA NA19834 2.232 5.730 30.580 0.1101 0.2105 -0.3036 +27250NA NA19835 11.932 8.888 13.772 -0.3047 -0.1867 0.2792 +27251NA NA19836 7.627 0.813 27.486 0.1559 -0.1104 0.0414 +27252NA NA19837 11.174 5.430 1.458 0.1333 0.3073 -0.1392 +27253NA NA19838 14.736 12.299 24.001 0.1545 -0.1716 0.5569 +27254NA NA19839 1.795 9.284 4.574 0.4275 0.4162 -0.2968 +27255NA NA19840 10.091 4.381 19.668 0.9769 -0.3881 0.0564 +27256NA NA19841 3.757 8.765 28.095 0.1363 0.5686 -0.2518 +27257NA NA19842 6.975 2.876 30.919 -0.1567 0.0409 0.2742 +27258NA NA19843 0.500 12.843 30.731 0.2519 -0.1228 0.1567 +27259NA NA19844 8.468 3.044 28.870 -0.0901 -0.3920 0.2909 +27260NA NA19845 9.429 9.506 9.615 -0.2898 -1.0766 0.0275 +27261NA NA19846 7.201 9.247 13.481 0.2281 -0.3554 -0.3040 +27262NA NA19847 13.927 3.200 14.460 0.1209 0.7110 0.0899 +27263NA NA19848 15.141 14.255 20.193 -0.6331 -0.0311 0.2143 +27264NA NA19849 4.586 7.831 8.363 -0.1168 0.4611 0.7000 +27265NA NA19850 12.332 6.239 11.050 0.1356 0.0903 -0.2893 +27266NA NA19851 0.402 15.146 14.237 0.3031 -0.6007 0.4247 +27267NA NA19852 2.030 0.399 9.795 0.2400 0.2766 -0.0472 +27268NA NA19853 2.058 5.904 12.830 -0.2702 -0.0743 0.6376 +27269NA NA19854 9.748 2.428 14.660 -0.3809 -0.1251 -0.4377 +27270NA NA19855 7.060 5.831 13.716 0.0092 -0.1803 0.3326 +27271NA NA19856 8.797 3.690 32.026 -0.2177 0.5302 0.0541 +27272NA NA19857 10.448 4.576 14.480 -0.2627 -0.2531 0.0090 +27273NA NA19858 5.826 12.019 27.519 0.0816 -0.1753 0.5426 +27274NA NA19859 0.368 6.258 27.954 -0.7613 -0.2598 0.5239 +27275NA NA19860 6.199 15.031 30.915 0.3144 0.3391 0.1670 +27276NA NA19861 5.684 0.693 22.858 -0.2779 -0.4536 -0.3031 +27277NA NA19862 10.451 12.224 26.196 0.0620 0.7242 -0.2832 +27278NA NA19863 5.270 2.551 18.878 -0.0848 -0.1246 -0.1623 +27279NA NA19864 6.475 3.074 21.288 -0.1527 0.6202 0.2343 +27280NA NA19865 10.738 4.956 2.064 0.5234 -0.8073 -0.2564 +27281NA NA19866 7.207 8.281 13.693 -0.0767 0.6339 0.5189 +27282NA NA19867 4.881 0.100 26.132 0.1368 0.5421 0.3087 +27283NA NA19868 9.094 5.547 20.397 0.2434 0.3378 -0.6603 +27284NA NA19869 10.818 0.632 14.479 -0.0916 0.3685 0.0328 +27285NA NA19870 14.407 9.791 13.709 0.1764 -0.0602 -0.2748 +27286NA NA19871 0.262 8.862 12.872 -0.0355 -0.1364 0.1776 +27287NA NA19872 15.322 14.439 24.880 -0.5834 -0.1856 -0.3591 +27288NA NA19873 10.121 4.748 30.737 -0.1326 0.0379 0.1948 +27289NA NA19874 15.097 8.996 30.189 0.8810 0.1614 -0.2775 +27290NA NA19875 7.070 3.983 19.627 0.0372 -0.0725 -0.0549 +27291NA NA19876 3.674 12.704 26.368 -0.3241 0.3720 -0.5330 +27292NA NA19877 10.458 12.803 9.728 0.3946 -0.0611 -0.1562 +27293NA NA19878 14.022 3.833 24.706 0.1637 0.0385 0.0975 +27294NA NA19879 15.526 7.210 19.117 -0.1987 0.2268 -0.4939 +27295NA NA19880 10.684 2.229 4.414 -0.1831 -0.3873 -0.9523 +27296NA NA19881 7.540 12.532 19.883 0.9172 0.0862 0.2781 +27297NA NA19882 14.824 11.647 26.514 0.1379 -0.0753 0.3317 +27298NA NA19883 11.388 7.424 31.398 -0.3231 -0.1260 0.1804 +27299NA NA19884 4.136 5.713 19.665 0.1986 0.3157 0.1535 +27300NA NA19885 1.950 9.549 23.673 0.5484 0.0943 0.1012 +27301NA NA19886 4.869 2.511 27.374 0.0885 0.2048 0.5162 +27302NA NA19887 10.758 13.960 19.186 -0.3121 -0.0668 -0.0036 +27303NA NA19888 6.629 12.717 10.926 -0.1610 -0.0489 0.1458 +27304NA NA19889 12.298 4.403 14.033 -0.2364 0.4046 0.1628 +27305NA NA19890 8.978 12.532 24.271 0.1183 -0.3375 -0.2685 +27306NA NA19891 7.968 15.227 14.461 -0.2888 0.3529 -0.4336 +27307NA NA19892 7.742 14.336 29.071 0.1766 0.1171 0.3364 +27308NA NA19893 9.786 3.235 20.068 -0.2859 0.6177 0.2880 +27309NA NA19894 10.484 7.394 11.044 0.2578 -0.1632 -0.1588 +27310NA NA19895 12.160 15.069 31.996 0.1620 -0.1066 0.1910 +27311NA NA19896 11.081 1.667 30.824 -0.1732 0.2045 -0.1325 +27312NA NA19897 4.283 9.556 17.979 0.9651 -0.1421 -0.1965 +27313NA NA19898 15.563 8.846 17.625 -0.1336 0.5632 0.1251 +27314NA NA19899 0.607 1.082 13.804 0.6603 0.2124 0.0201 +27315NA NA19900 14.871 9.194 9.368 -0.6726 0.1700 -0.0602 +27316NA NA19901 7.737 8.223 3.827 -0.2486 -0.2786 0.2345 +27317NA NA19902 1.380 8.755 24.461 -0.2199 -0.0920 -0.2023 +27318NA NA19903 15.349 5.775 20.753 0.1140 0.2114 0.0186 +27319NA NA19904 13.892 2.330 27.688 0.4171 0.2627 -0.0872 +27320NA NA19905 10.468 6.310 10.358 0.0783 -0.0223 0.4033 +27321NA NA19906 7.934 7.510 22.761 -0.4254 -0.2610 0.1583 +27322NA NA19907 8.264 13.036 31.762 0.0331 -0.4108 0.3194 +27323NA NA19908 8.677 4.084 26.798 -0.2443 0.2576 0.4056 +27324NA NA19909 10.505 13.739 13.602 -0.3606 -0.0544 -0.1015 +27325NA NA19910 13.170 1.106 0.481 0.1483 0.1003 -0.1774 +27326NA NA19911 2.231 3.223 9.078 -0.1415 -0.2576 0.1582 +27327NA NA19912 9.600 7.749 19.244 -0.1978 -0.2475 0.0902 +27328NA NA19913 1.077 6.813 6.399 -0.2232 0.2967 -0.0207 +27329NA NA19914 0.335 5.980 10.738 -0.6279 -0.0549 0.0044 +27330NA NA19915 5.410 3.406 17.361 0.2147 0.0179 -0.2940 +27331NA NA19916 15.413 5.278 28.969 -0.4114 -0.2773 -0.3645 +27332NA NA19917 3.656 3.078 26.012 0.3498 0.2248 0.0440 +27333NA NA19918 10.190 14.868 8.391 0.1470 0.6157 0.1913 +27334NA NA19919 4.715 13.232 10.070 0.3992 -0.2681 0.2382 +27335NA NA19920 8.345 9.550 30.344 -0.1170 0.0184 0.1892 +27336NA NA19921 9.271 11.993 20.486 -0.1216 -0.7825 0.1833 +27337NA NA19922 3.607 1.072 30.402 0.1663 -0.7858 -0.2631 +27338NA NA19923 10.118 14.427 26.246 0.5444 -0.1781 -0.4134 +27339NA NA19924 6.763 10.906 24.252 0.1755 0.4241 0.1428 +27340NA NA19925 2.707 1.336 25.131 0.7991 -0.1938 0.1162 +27341NA NA19926 3.641 6.933 4.445 0.2701 -0.1845 0.0624 +27342NA NA19927 14.165 11.568 27.071 -0.1342 -0.2969 0.3968 +27343NA NA19928 13.708 9.940 18.461 -0.1478 0.2933 0.2411 +27344NA NA19929 15.012 3.067 4.565 0.1176 -0.6219 -0.1389 +27345NA NA19930 1.360 6.295 28.808 0.0112 -0.3564 -0.4420 +27346NA NA19931 11.852 14.619 2.189 -0.1867 0.4383 -0.3043 +27347NA NA19932 8.687 10.534 13.726 0.0610 0.5469 0.0074 +27348NA NA19933 6.129 4.397 6.098 0.0336 -0.2820 0.8201 +27349NA NA19934 13.721 6.853 13.423 -0.5893 -0.9249 -0.9263 +27350NA NA19935 10.933 10.159 2.069 0.1053 -0.2334 0.4248 +27351NA NA19936 5.106 14.772 27.261 -0.2959 0.1170 0.7500 +27352NA NA19937 13.535 11.411 12.924 -0.8284 -0.2028 -0.0695 +27353NA NA19938 7.276 6.948 13.787 -0.5727 -0.0660 0.1939 +27354NA NA19939 8.304 8.061 23.904 0.0035 -0.1828 -0.0048 +27355NA NA19940 6.263 14.452 2.774 0.4409 0.0498 -0.3436 +27356NA NA19941 12.061 10.626 18.497 0.3627 -0.0034 -0.3151 +27357NA NA19942 12.021 2.803 31.921 0.0234 -0.3568 -0.4060 +27358NA NA19943 9.658 13.059 20.133 -0.4527 -0.1146 0.2822 +27359NA NA19944 2.904 4.615 20.367 0.3375 0.0056 -0.4950 +27360NA NA19945 1.335 7.840 6.427 0.1447 -0.0071 -0.2203 +27361NA NA19946 5.722 15.114 19.933 0.5548 -0.3942 0.6677 +27362NA NA19947 15.256 2.197 13.594 0.1572 -0.0739 0.1441 +27363NA NA19948 12.171 14.909 13.593 0.1243 -0.0175 -0.2093 +27364NA NA19949 2.825 13.982 11.273 -0.4965 0.2917 0.1298 +27365NA NA19950 0.631 1.379 27.235 -0.0274 -0.1714 -0.0108 +27366NA NA19951 14.149 2.157 20.113 0.1274 -0.3041 -0.2757 +27367NA NA19952 11.372 3.921 6.736 -0.4769 -0.1248 0.2457 +27368NA NA19953 4.919 11.525 13.489 -0.0165 -0.2168 0.5929 +27369NA NA19954 6.084 6.310 10.458 -0.0950 -0.2823 -0.8046 +27370NA NA19955 13.316 12.987 30.150 -0.0190 -0.1760 -0.3447 +27371NA NA19956 8.405 4.815 5.633 0.0875 0.4626 0.5172 +27372NA NA19957 12.063 2.135 15.068 -0.6917 -0.0547 0.3179 +27373NA NA19958 0.157 13.781 27.929 -0.2266 0.0227 0.1196 +27374NA NA19959 5.195 6.668 13.289 0.2698 0.6544 -0.0582 +27375NA NA19960 7.180 4.493 21.698 -0.0114 -0.1877 -0.4693 +27376NA NA19961 10.222 9.442 1.229 0.2736 0.4355 0.2955 +27377NA NA19962 15.447 10.261 22.715 0.2623 -0.8082 0.4139 +27378NA NA19963 7.271 10.289 3.821 0.1946 -0.5688 0.1557 +27379NA NA19964 2.903 11.399 17.677 0.2965 0.3148 -0.0044 +27380NA NA19965 3.213 12.983 13.552 -0.3727 -0.1141 0.3149 +27381NA NA19966 5.537 13.184 10.104 0.1432 0.3935 0.0380 +27382NA NA19967 12.719 3.912 19.439 0.0641 0.6295 0.2454 +27383NA NA19968 7.763 9.103 26.280 -0.0700 0.0133 0.1145 +27384NA NA19969 6.747 6.282 6.220 0.3548 0.0525 0.1230 +27385NA NA19970 15.664 5.360 0.056 0.4990 0.2091 0.3855 +27386NA NA19971 2.305 8.642 27.877 -0.3695 -0.6138 0.3669 +27387NA NA19972 5.202 0.985 28.988 -0.3507 -0.5648 -0.2262 +27388NA NA19973 14.218 9.980 18.292 -0.1030 -0.3859 -0.1102 +27389NA NA19974 1.779 3.435 20.285 -0.2538 0.1337 -0.8958 +27390NA NA19975 6.206 5.609 13.117 0.3768 0.0052 0.2016 +27391NA NA19976 14.447 2.311 14.039 -0.0924 0.4049 0.4145 +27392NA NA19977 4.998 8.209 29.557 0.0511 -0.0036 0.0661 +27393NA NA19978 0.335 4.174 29.110 -0.1021 0.1058 0.0941 +27394NA NA19979 8.015 8.967 4.533 0.3181 0.0112 0.3514 +27395NA NA19980 2.226 6.768 17.923 0.0397 0.0349 -0.1806 +27396NA NA19981 11.000 0.005 20.392 -0.1756 -0.1421 -0.0749 +27397NA NA19982 6.139 14.458 26.636 -0.1016 0.1578 0.1043 +27398NA NA19983 7.730 1.087 1.445 0.1479 0.7627 -0.1670 +27399NA NA19984 9.131 3.600 7.967 -0.1025 0.8657 0.1930 +27400NA NA19985 0.287 0.708 27.717 0.0165 -0.3433 -0.0900 +27401NA NA19986 14.991 15.402 13.613 0.2494 -0.0393 0.3487 +27402NA NA19987 10.942 11.864 19.225 -0.1059 -0.0931 0.5370 +27403NA NA19988 8.136 13.315 7.375 -0.6509 -0.3313 -0.2555 +27404NA NA19989 4.103 3.554 2.012 -0.1470 -0.1936 0.5154 +27405NA NA19990 2.511 9.284 0.258 0.1532 0.2134 0.2099 +27406NA NA19991 11.822 5.748 7.671 0.3683 -0.5260 -0.2682 +27407NA NA19992 9.707 11.392 2.869 0.1578 -0.1262 -0.0658 +27408NA NA19993 4.683 6.421 21.289 -0.0027 0.1481 -0.1028 +27409NA NA19994 7.208 4.141 11.744 -0.2984 -0.3490 -0.3105 +27410NA NA19995 11.343 5.683 23.155 0.7519 -0.2041 0.1439 +27411NA NA19996 4.188 6.493 30.022 0.3467 -0.0257 0.6668 +27412NA NA19997 4.453 9.296 9.418 -0.3877 -0.5280 -0.0722 +27413NA NA19998 13.230 0.806 7.176 -0.3844 0.1062 -0.2928 +27414NA NA19999 1.382 12.453 23.716 0.0775 -0.7423 0.3006 +27415NA NA20000 10.646 0.687 21.989 0.1001 0.4770 -0.4302 +27416NA NA20001 13.891 2.961 0.819 -0.2578 0.0326 0.1665 +27417NA NA20002 3.951 1.906 5.631 0.0527 0.0547 0.2159 +27418NA NA20003 11.983 14.605 19.075 0.4403 0.3006 0.2110 +27419NA NA20004 6.170 0.917 32.087 -0.2337 -0.4694 0.2486 +27420NA NA20005 2.844 1.482 0.632 -0.2755 -0.3872 -0.2071 +27421NA NA20006 1.898 6.757 12.910 -0.0150 0.1088 -0.1412 +27422NA NA20007 0.702 9.474 2.081 -0.3194 0.1408 -0.1649 +27423NA NA20008 14.281 13.709 29.010 0.1907 0.3520 0.0534 +27424NA NA20009 12.548 13.152 14.478 0.2595 -0.5657 -0.1675 +27425NA NA20010 4.118 3.176 31.144 0.2391 -0.4705 0.1276 +27426NA NA20011 2.017 4.237 4.941 -0.0793 -0.3855 -0.3964 +27427NA NA20012 3.176 1.794 1.106 0.4601 -0.4538 0.2887 +27428NA NA20013 4.715 2.183 0.019 0.4306 0.3325 -0.0926 +27429NA NA20014 3.837 6.541 17.253 -0.5481 0.0315 0.1593 +27430NA NA20015 10.065 0.582 25.740 -0.7270 -0.0589 0.1775 +27431NA NA20016 9.914 2.878 11.339 0.1902 -0.2140 0.0352 +27432NA NA20017 7.957 3.283 13.588 -0.5200 -0.2371 0.0201 +27433NA NA20018 9.780 11.507 18.826 -0.0505 -0.2926 0.3639 +27434NA NA20019 10.584 6.432 14.433 -0.7755 0.1669 -0.7571 +27435NA NA20020 15.114 0.835 14.292 -0.2439 -0.0733 0.5035 +27436NA NA20021 1.034 9.575 17.660 0.4432 0.2552 0.6102 +27437NA NA20022 4.703 5.767 23.698 -0.2657 0.5875 -0.1398 +27438NA NA20023 5.333 15.345 13.717 0.4370 0.0095 -0.6979 +27439NA NA20024 3.888 4.080 3.789 -0.4003 0.1199 -0.1783 +27440NA NA20025 10.311 14.832 3.342 -0.2711 0.7112 0.4194 +27441NA NA20026 1.961 8.686 11.273 0.0009 -0.2998 -0.1799 +27442NA NA20027 2.326 11.045 12.474 -0.4482 0.0391 0.3128 +27443NA NA20028 5.881 0.164 13.434 0.1731 -0.3679 0.0089 +27444NA NA20029 13.911 7.349 13.111 -0.0118 0.1377 -0.1873 +27445NA NA20030 0.864 13.448 19.410 0.1358 -0.7793 0.0113 +27446NA NA20031 15.685 8.018 17.554 0.1348 0.1045 -0.2038 +27447NA NA20032 13.189 3.091 8.180 0.2733 -0.0473 0.1940 +27448NA NA20033 0.615 11.178 19.472 0.3785 0.2115 0.9067 +27449NA NA20034 13.755 6.623 11.453 -0.1277 -0.0107 -0.0408 +27450NA NA20035 4.878 13.127 25.862 0.1953 0.6974 -0.4848 +27451NA NA20036 8.321 10.865 20.476 0.4472 0.2845 0.5939 +27452NA NA20037 15.349 13.768 19.260 -0.3511 -0.0453 -0.0508 +27453NA NA20038 14.618 5.761 1.230 0.7710 0.3835 0.5247 +27454NA NA20039 13.443 3.489 32.067 -0.0193 -0.0444 0.4792 +27455NA NA20040 6.122 8.540 18.013 -0.2140 0.4694 0.2949 +27456NA NA20041 2.338 15.072 26.739 -0.0334 0.1475 0.2546 +27457NA NA20042 3.524 5.462 17.974 -0.3303 -0.1657 0.0858 +27458NA NA20043 10.418 2.890 19.767 0.1999 0.0872 -0.0258 +27459NA NA20044 0.422 1.765 21.016 -0.1889 0.2271 0.2327 +27460NA NA20045 6.737 11.061 26.519 0.5282 0.0905 -0.4018 +27461NA NA20046 5.990 8.588 24.673 0.2359 -0.2482 0.0047 +27462NA NA20047 8.853 10.981 3.181 -0.8984 0.0388 -0.3853 +27463NA NA20048 15.131 11.143 6.601 0.1712 -0.1241 -0.8840 +27464NA NA20049 14.340 11.849 13.414 0.2942 -0.3621 0.4591 +27465NA NA20050 13.059 13.262 10.568 -0.4126 0.3131 0.0475 +27466NA NA20051 9.711 5.888 14.476 -0.2279 0.1967 -0.2821 +27467NA NA20052 12.238 7.933 9.327 0.8419 0.4379 0.3375 +27468NA NA20053 12.940 1.818 20.947 -0.8422 0.5919 -0.8064 +27469NA NA20054 9.550 11.090 20.324 0.3901 0.6321 -0.1654 +27470NA NA20055 0.030 6.529 26.552 0.1302 0.1884 0.0103 +27471NA NA20056 9.174 11.389 30.661 0.5647 -0.5274 0.0810 +27472NA NA20057 14.391 2.162 14.518 0.3097 -0.2185 0.0938 +27473NA NA20058 14.000 10.265 6.241 0.0147 -0.1389 0.1890 +27474NA NA20059 11.686 8.327 7.922 0.2869 0.1320 0.1510 +27475NA NA20060 13.715 0.699 26.494 0.3870 -0.1113 -0.1666 +27476NA NA20061 14.677 14.387 6.218 -0.4749 0.1856 0.2487 +27477NA NA20062 12.983 3.843 24.272 -0.2988 0.6050 -0.2761 +27478NA NA20063 8.617 0.021 7.857 0.0002 0.2236 0.3558 +27479NA NA20064 11.326 2.099 13.812 0.4229 0.2357 0.0596 +27480NA NA20065 0.433 2.592 25.038 0.0913 -0.0553 -0.2571 +27481NA NA20066 8.276 6.244 14.457 -0.1090 -0.4369 0.0438 +27482NA NA20067 9.583 14.217 14.574 -0.2390 -0.3279 0.3822 +27483NA NA20068 1.323 8.852 3.511 -0.3279 -0.1600 -0.2381 +27484NA NA20069 8.263 10.766 10.725 0.1314 0.0088 0.5732 +27485NA NA20070 8.623 2.968 26.629 0.3976 0.1332 0.0856 +27486NA NA20071 0.581 0.125 6.996 0.8309 0.0921 0.3909 +27487NA NA20072 11.338 4.286 0.504 0.0930 0.0439 -1.0350 +27488NA NA20073 15.652 14.961 3.881 0.6404 -0.1710 -0.0503 + 15.70267 15.70267 32.15659 diff --git a/test/data/membrane/membrane.top b/test/data/membrane/membrane.top new file mode 100755 index 0000000..6ca140c --- /dev/null +++ b/test/data/membrane/membrane.top @@ -0,0 +1,20 @@ +#include "TOCL2.itp" +#include "AT_AA_POPE.itp" +#include "AT_AA_POPG.itp" +#include "PII_charmm36.itp" + + + +[ system ] +; name +Martini system + +[ molecules ] +; name number +PII 10 +POPE 270 +POPG 45 +CDL2 60 +POPE 270 +POPG 45 +CDL2 60 diff --git a/test/data/membrane/twice.itp b/test/data/membrane/twice.itp new file mode 100755 index 0000000..21193c5 --- /dev/null +++ b/test/data/membrane/twice.itp @@ -0,0 +1,2354 @@ +;; +;; Generated by CHARMM-GUI (http://www.charmm-gui.org) v1.7 +;; +;; psf2itp.py +;; +;; Correspondance: +;; jul316@lehigh.edu or wonpil@lehigh.edu +;; +;; GROMACS topology file for POPE +;; + + +[ moleculetype ] +; name nrexcl +POPE 3 + +[ atoms ] +; nr type resnr residu atom cgnr charge mass + 1 NH3L 1 POPE N 1 -0.300 14.0070 ; qtot -0.300 + 2 HCL 1 POPE HN1 2 0.330 1.0080 ; qtot 0.030 + 3 HCL 1 POPE HN2 3 0.330 1.0080 ; qtot 0.360 + 4 HCL 1 POPE HN3 4 0.330 1.0080 ; qtot 0.690 + 5 CTL2 1 POPE C12 5 0.130 12.0110 ; qtot 0.820 + 6 HAL2 1 POPE H12A 6 0.090 1.0080 ; qtot 0.910 + 7 HAL2 1 POPE H12B 7 0.090 1.0080 ; qtot 1.000 + 8 CTL2 1 POPE C11 8 -0.080 12.0110 ; qtot 0.920 + 9 HAL2 1 POPE H11A 9 0.090 1.0080 ; qtot 1.010 + 10 HAL2 1 POPE H11B 10 0.090 1.0080 ; qtot 1.100 + 11 PL 1 POPE P 11 1.500 30.9740 ; qtot 2.600 + 12 O2L 1 POPE O13 12 -0.780 15.9994 ; qtot 1.820 + 13 O2L 1 POPE O14 13 -0.780 15.9994 ; qtot 1.040 + 14 OSLP 1 POPE O11 14 -0.570 15.9994 ; qtot 0.470 + 15 OSLP 1 POPE O12 15 -0.570 15.9994 ; qtot -0.100 + 16 CTL2 1 POPE C1 16 -0.080 12.0110 ; qtot -0.180 + 17 HAL2 1 POPE HA 17 0.090 1.0080 ; qtot -0.090 + 18 HAL2 1 POPE HB 18 0.090 1.0080 ; qtot 0.000 + 19 CTL1 1 POPE C2 19 0.170 12.0110 ; qtot 0.170 + 20 HAL1 1 POPE HS 20 0.090 1.0080 ; qtot 0.260 + 21 OSL 1 POPE O21 21 -0.490 15.9994 ; qtot -0.230 + 22 CL 1 POPE C21 22 0.900 12.0110 ; qtot 0.670 + 23 OBL 1 POPE O22 23 -0.630 15.9994 ; qtot 0.040 + 24 CTL2 1 POPE C22 24 -0.220 12.0110 ; qtot -0.180 + 25 HAL2 1 POPE H2R 25 0.090 1.0080 ; qtot -0.090 + 26 HAL2 1 POPE H2S 26 0.090 1.0080 ; qtot 0.000 + 27 CTL2 1 POPE C3 27 0.080 12.0110 ; qtot 0.080 + 28 HAL2 1 POPE HX 28 0.090 1.0080 ; qtot 0.170 + 29 HAL2 1 POPE HY 29 0.090 1.0080 ; qtot 0.260 + 30 OSL 1 POPE O31 30 -0.490 15.9994 ; qtot -0.230 + 31 CL 1 POPE C31 31 0.900 12.0110 ; qtot 0.670 + 32 OBL 1 POPE O32 32 -0.630 15.9994 ; qtot 0.040 + 33 CTL2 1 POPE C32 33 -0.220 12.0110 ; qtot -0.180 + 34 HAL2 1 POPE H2X 34 0.090 1.0080 ; qtot -0.090 + 35 HAL2 1 POPE H2Y 35 0.090 1.0080 ; qtot 0.000 + 36 CTL2 1 POPE C23 36 -0.180 12.0110 ; qtot -0.180 + 37 HAL2 1 POPE H3R 37 0.090 1.0080 ; qtot -0.090 + 38 HAL2 1 POPE H3S 38 0.090 1.0080 ; qtot 0.000 + 39 CTL2 1 POPE C24 39 -0.180 12.0110 ; qtot -0.180 + 40 HAL2 1 POPE H4R 40 0.090 1.0080 ; qtot -0.090 + 41 HAL2 1 POPE H4S 41 0.090 1.0080 ; qtot 0.000 + 42 CTL2 1 POPE C25 42 -0.180 12.0110 ; qtot -0.180 + 43 HAL2 1 POPE H5R 43 0.090 1.0080 ; qtot -0.090 + 44 HAL2 1 POPE H5S 44 0.090 1.0080 ; qtot 0.000 + 45 CTL2 1 POPE C26 45 -0.180 12.0110 ; qtot -0.180 + 46 HAL2 1 POPE H6R 46 0.090 1.0080 ; qtot -0.090 + 47 HAL2 1 POPE H6S 47 0.090 1.0080 ; qtot 0.000 + 48 CTL2 1 POPE C27 48 -0.180 12.0110 ; qtot -0.180 + 49 HAL2 1 POPE H7R 49 0.090 1.0080 ; qtot -0.090 + 50 HAL2 1 POPE H7S 50 0.090 1.0080 ; qtot 0.000 + 51 CTL2 1 POPE C28 51 -0.180 12.0110 ; qtot -0.180 + 52 HAL2 1 POPE H8R 52 0.090 1.0080 ; qtot -0.090 + 53 HAL2 1 POPE H8S 53 0.090 1.0080 ; qtot 0.000 + 54 CEL1 1 POPE C29 54 -0.150 12.0110 ; qtot -0.150 + 55 HEL1 1 POPE H91 55 0.150 1.0080 ; qtot 0.000 + 56 CEL1 1 POPE C210 56 -0.150 12.0110 ; qtot -0.150 + 57 HEL1 1 POPE H101 57 0.150 1.0080 ; qtot 0.000 + 58 CTL2 1 POPE C211 58 -0.180 12.0110 ; qtot -0.180 + 59 HAL2 1 POPE H11R 59 0.090 1.0080 ; qtot -0.090 + 60 HAL2 1 POPE H11S 60 0.090 1.0080 ; qtot 0.000 + 61 CTL2 1 POPE C212 61 -0.180 12.0110 ; qtot -0.180 + 62 HAL2 1 POPE H12R 62 0.090 1.0080 ; qtot -0.090 + 63 HAL2 1 POPE H12S 63 0.090 1.0080 ; qtot 0.000 + 64 CTL2 1 POPE C213 64 -0.180 12.0110 ; qtot -0.180 + 65 HAL2 1 POPE H13R 65 0.090 1.0080 ; qtot -0.090 + 66 HAL2 1 POPE H13S 66 0.090 1.0080 ; qtot 0.000 + 67 CTL2 1 POPE C214 67 -0.180 12.0110 ; qtot -0.180 + 68 HAL2 1 POPE H14R 68 0.090 1.0080 ; qtot -0.090 + 69 HAL2 1 POPE H14S 69 0.090 1.0080 ; qtot 0.000 + 70 CTL2 1 POPE C215 70 -0.180 12.0110 ; qtot -0.180 + 71 HAL2 1 POPE H15R 71 0.090 1.0080 ; qtot -0.090 + 72 HAL2 1 POPE H15S 72 0.090 1.0080 ; qtot 0.000 + 73 CTL2 1 POPE C216 73 -0.180 12.0110 ; qtot -0.180 + 74 HAL2 1 POPE H16R 74 0.090 1.0080 ; qtot -0.090 + 75 HAL2 1 POPE H16S 75 0.090 1.0080 ; qtot 0.000 + 76 CTL2 1 POPE C217 76 -0.180 12.0110 ; qtot -0.180 + 77 HAL2 1 POPE H17R 77 0.090 1.0080 ; qtot -0.090 + 78 HAL2 1 POPE H17S 78 0.090 1.0080 ; qtot 0.000 + 79 CTL3 1 POPE C218 79 -0.270 12.0110 ; qtot -0.270 + 80 HAL3 1 POPE H18R 80 0.090 1.0080 ; qtot -0.180 + 81 HAL3 1 POPE H18S 81 0.090 1.0080 ; qtot -0.090 + 82 HAL3 1 POPE H18T 82 0.090 1.0080 ; qtot 0.000 + 83 CTL2 1 POPE C33 83 -0.180 12.0110 ; qtot -0.180 + 84 HAL2 1 POPE H3X 84 0.090 1.0080 ; qtot -0.090 + 85 HAL2 1 POPE H3Y 85 0.090 1.0080 ; qtot 0.000 + 86 CTL2 1 POPE C34 86 -0.180 12.0110 ; qtot -0.180 + 87 HAL2 1 POPE H4X 87 0.090 1.0080 ; qtot -0.090 + 88 HAL2 1 POPE H4Y 88 0.090 1.0080 ; qtot 0.000 + 89 CTL2 1 POPE C35 89 -0.180 12.0110 ; qtot -0.180 + 90 HAL2 1 POPE H5X 90 0.090 1.0080 ; qtot -0.090 + 91 HAL2 1 POPE H5Y 91 0.090 1.0080 ; qtot 0.000 + 92 CTL2 1 POPE C36 92 -0.180 12.0110 ; qtot -0.180 + 93 HAL2 1 POPE H6X 93 0.090 1.0080 ; qtot -0.090 + 94 HAL2 1 POPE H6Y 94 0.090 1.0080 ; qtot 0.000 + 95 CTL2 1 POPE C37 95 -0.180 12.0110 ; qtot -0.180 + 96 HAL2 1 POPE H7X 96 0.090 1.0080 ; qtot -0.090 + 97 HAL2 1 POPE H7Y 97 0.090 1.0080 ; qtot 0.000 + 98 CTL2 1 POPE C38 98 -0.180 12.0110 ; qtot -0.180 + 99 HAL2 1 POPE H8X 99 0.090 1.0080 ; qtot -0.090 + 100 HAL2 1 POPE H8Y 100 0.090 1.0080 ; qtot 0.000 + 101 CTL2 1 POPE C39 101 -0.180 12.0110 ; qtot -0.180 + 102 HAL2 1 POPE H9X 102 0.090 1.0080 ; qtot -0.090 + 103 HAL2 1 POPE H9Y 103 0.090 1.0080 ; qtot 0.000 + 104 CTL2 1 POPE C310 104 -0.180 12.0110 ; qtot -0.180 + 105 HAL2 1 POPE H10X 105 0.090 1.0080 ; qtot -0.090 + 106 HAL2 1 POPE H10Y 106 0.090 1.0080 ; qtot 0.000 + 107 CTL2 1 POPE C311 107 -0.180 12.0110 ; qtot -0.180 + 108 HAL2 1 POPE H11X 108 0.090 1.0080 ; qtot -0.090 + 109 HAL2 1 POPE H11Y 109 0.090 1.0080 ; qtot 0.000 + 110 CTL2 1 POPE C312 110 -0.180 12.0110 ; qtot -0.180 + 111 HAL2 1 POPE H12X 111 0.090 1.0080 ; qtot -0.090 + 112 HAL2 1 POPE H12Y 112 0.090 1.0080 ; qtot 0.000 + 113 CTL2 1 POPE C313 113 -0.180 12.0110 ; qtot -0.180 + 114 HAL2 1 POPE H13X 114 0.090 1.0080 ; qtot -0.090 + 115 HAL2 1 POPE H13Y 115 0.090 1.0080 ; qtot 0.000 + 116 CTL2 1 POPE C314 116 -0.180 12.0110 ; qtot -0.180 + 117 HAL2 1 POPE H14X 117 0.090 1.0080 ; qtot -0.090 + 118 HAL2 1 POPE H14Y 118 0.090 1.0080 ; qtot 0.000 + 119 CTL2 1 POPE C315 119 -0.180 12.0110 ; qtot -0.180 + 120 HAL2 1 POPE H15X 120 0.090 1.0080 ; qtot -0.090 + 121 HAL2 1 POPE H15Y 121 0.090 1.0080 ; qtot 0.000 + 122 CTL3 1 POPE C316 122 -0.270 12.0110 ; qtot -0.270 + 123 HAL3 1 POPE H16X 123 0.090 1.0080 ; qtot -0.180 + 124 HAL3 1 POPE H16Y 124 0.090 1.0080 ; qtot -0.090 + 125 HAL3 1 POPE H16Z 125 0.090 1.0080 ; qtot 0.000 + +[ bonds ] +; ai aj funct b0 Kb + 1 2 1 + 1 3 1 + 1 4 1 + 1 5 1 + 5 6 1 + 5 7 1 + 5 8 1 + 8 9 1 + 8 10 1 + 8 15 1 + 11 12 1 + 11 13 1 + 11 14 1 + 11 15 1 + 14 16 1 + 16 17 1 + 16 18 1 + 16 19 1 + 19 20 1 + 19 21 1 + 19 27 1 + 21 22 1 + 22 23 1 + 22 24 1 + 24 25 1 + 24 26 1 + 24 36 1 + 27 28 1 + 27 29 1 + 27 30 1 + 30 31 1 + 31 32 1 + 31 33 1 + 33 34 1 + 33 35 1 + 33 83 1 + 36 37 1 + 36 38 1 + 36 39 1 + 39 40 1 + 39 41 1 + 39 42 1 + 42 43 1 + 42 44 1 + 42 45 1 + 45 46 1 + 45 47 1 + 45 48 1 + 48 49 1 + 48 50 1 + 48 51 1 + 51 52 1 + 51 53 1 + 51 54 1 + 54 55 1 + 54 56 1 + 56 57 1 + 56 58 1 + 58 59 1 + 58 60 1 + 58 61 1 + 61 62 1 + 61 63 1 + 61 64 1 + 64 65 1 + 64 66 1 + 64 67 1 + 67 68 1 + 67 69 1 + 67 70 1 + 70 71 1 + 70 72 1 + 70 73 1 + 73 74 1 + 73 75 1 + 73 76 1 + 76 77 1 + 76 78 1 + 76 79 1 + 79 80 1 + 79 81 1 + 79 82 1 + 83 84 1 + 83 85 1 + 83 86 1 + 86 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9 + 94 92 95 96 9 + 94 92 95 97 9 + 94 92 95 98 9 + 92 95 98 99 9 + 92 95 98 100 9 + 92 95 98 101 9 + 96 95 98 99 9 + 96 95 98 100 9 + 96 95 98 101 9 + 97 95 98 99 9 + 97 95 98 100 9 + 97 95 98 101 9 + 95 98 101 102 9 + 95 98 101 103 9 + 95 98 101 104 9 + 99 98 101 102 9 + 99 98 101 103 9 + 99 98 101 104 9 + 100 98 101 102 9 + 100 98 101 103 9 + 100 98 101 104 9 + 98 101 104 105 9 + 98 101 104 106 9 + 98 101 104 107 9 + 102 101 104 105 9 + 102 101 104 106 9 + 102 101 104 107 9 + 103 101 104 105 9 + 103 101 104 106 9 + 103 101 104 107 9 + 101 104 107 108 9 + 101 104 107 109 9 + 101 104 107 110 9 + 105 104 107 108 9 + 105 104 107 109 9 + 105 104 107 110 9 + 106 104 107 108 9 + 106 104 107 109 9 + 106 104 107 110 9 + 104 107 110 111 9 + 104 107 110 112 9 + 104 107 110 113 9 + 108 107 110 111 9 + 108 107 110 112 9 + 108 107 110 113 9 + 109 107 110 111 9 + 109 107 110 112 9 + 109 107 110 113 9 + 107 110 113 114 9 + 107 110 113 115 9 + 107 110 113 116 9 + 111 110 113 114 9 + 111 110 113 115 9 + 111 110 113 116 9 + 112 110 113 114 9 + 112 110 113 115 9 + 112 110 113 116 9 + 110 113 116 117 9 + 110 113 116 118 9 + 110 113 116 119 9 + 114 113 116 117 9 + 114 113 116 118 9 + 114 113 116 119 9 + 115 113 116 117 9 + 115 113 116 118 9 + 115 113 116 119 9 + 113 116 119 120 9 + 113 116 119 121 9 + 113 116 119 122 9 + 117 116 119 120 9 + 117 116 119 121 9 + 117 116 119 122 9 + 118 116 119 120 9 + 118 116 119 121 9 + 118 116 119 122 9 + 116 119 122 123 9 + 116 119 122 124 9 + 116 119 122 125 9 + 120 119 122 123 9 + 120 119 122 124 9 + 120 119 122 125 9 + 121 119 122 123 9 + 121 119 122 124 9 + 121 119 122 125 9 + +[ dihedrals ] +; ai aj ak al funct q0 cq + 22 21 24 23 2 + 31 30 33 32 2 + + +[ moleculetype ] +; name nrexcl +POPE 3 + +[ atoms ] +; nr type resnr residu atom cgnr charge mass + 1 NH3L 1 POPE N 1 -0.300 14.0070 ; qtot -0.300 + 2 HCL 1 POPE HN1 2 0.330 1.0080 ; qtot 0.030 + 3 HCL 1 POPE HN2 3 0.330 1.0080 ; qtot 0.360 + 4 HCL 1 POPE HN3 4 0.330 1.0080 ; qtot 0.690 + 5 CTL2 1 POPE C12 5 0.130 12.0110 ; qtot 0.820 + 6 HAL2 1 POPE H12A 6 0.090 1.0080 ; qtot 0.910 + 7 HAL2 1 POPE H12B 7 0.090 1.0080 ; qtot 1.000 + 8 CTL2 1 POPE C11 8 -0.080 12.0110 ; qtot 0.920 + 9 HAL2 1 POPE H11A 9 0.090 1.0080 ; qtot 1.010 + 10 HAL2 1 POPE H11B 10 0.090 1.0080 ; qtot 1.100 + 11 PL 1 POPE P 11 1.500 30.9740 ; qtot 2.600 + 12 O2L 1 POPE O13 12 -0.780 15.9994 ; qtot 1.820 + 13 O2L 1 POPE O14 13 -0.780 15.9994 ; qtot 1.040 + 14 OSLP 1 POPE O11 14 -0.570 15.9994 ; qtot 0.470 + 15 OSLP 1 POPE O12 15 -0.570 15.9994 ; qtot -0.100 + 16 CTL2 1 POPE C1 16 -0.080 12.0110 ; qtot -0.180 + 17 HAL2 1 POPE HA 17 0.090 1.0080 ; qtot -0.090 + 18 HAL2 1 POPE HB 18 0.090 1.0080 ; qtot 0.000 + 19 CTL1 1 POPE C2 19 0.170 12.0110 ; qtot 0.170 + 20 HAL1 1 POPE HS 20 0.090 1.0080 ; qtot 0.260 + 21 OSL 1 POPE O21 21 -0.490 15.9994 ; qtot -0.230 + 22 CL 1 POPE C21 22 0.900 12.0110 ; qtot 0.670 + 23 OBL 1 POPE O22 23 -0.630 15.9994 ; qtot 0.040 + 24 CTL2 1 POPE C22 24 -0.220 12.0110 ; qtot -0.180 + 25 HAL2 1 POPE H2R 25 0.090 1.0080 ; qtot -0.090 + 26 HAL2 1 POPE H2S 26 0.090 1.0080 ; qtot 0.000 + 27 CTL2 1 POPE C3 27 0.080 12.0110 ; qtot 0.080 + 28 HAL2 1 POPE HX 28 0.090 1.0080 ; qtot 0.170 + 29 HAL2 1 POPE HY 29 0.090 1.0080 ; qtot 0.260 + 30 OSL 1 POPE O31 30 -0.490 15.9994 ; qtot -0.230 + 31 CL 1 POPE C31 31 0.900 12.0110 ; qtot 0.670 + 32 OBL 1 POPE O32 32 -0.630 15.9994 ; qtot 0.040 + 33 CTL2 1 POPE C32 33 -0.220 12.0110 ; qtot -0.180 + 34 HAL2 1 POPE H2X 34 0.090 1.0080 ; qtot -0.090 + 35 HAL2 1 POPE H2Y 35 0.090 1.0080 ; qtot 0.000 + 36 CTL2 1 POPE C23 36 -0.180 12.0110 ; qtot -0.180 + 37 HAL2 1 POPE H3R 37 0.090 1.0080 ; qtot -0.090 + 38 HAL2 1 POPE H3S 38 0.090 1.0080 ; qtot 0.000 + 39 CTL2 1 POPE C24 39 -0.180 12.0110 ; qtot -0.180 + 40 HAL2 1 POPE H4R 40 0.090 1.0080 ; qtot -0.090 + 41 HAL2 1 POPE H4S 41 0.090 1.0080 ; qtot 0.000 + 42 CTL2 1 POPE C25 42 -0.180 12.0110 ; qtot -0.180 + 43 HAL2 1 POPE H5R 43 0.090 1.0080 ; qtot -0.090 + 44 HAL2 1 POPE H5S 44 0.090 1.0080 ; qtot 0.000 + 45 CTL2 1 POPE C26 45 -0.180 12.0110 ; qtot -0.180 + 46 HAL2 1 POPE H6R 46 0.090 1.0080 ; qtot -0.090 + 47 HAL2 1 POPE H6S 47 0.090 1.0080 ; qtot 0.000 + 48 CTL2 1 POPE C27 48 -0.180 12.0110 ; qtot -0.180 + 49 HAL2 1 POPE H7R 49 0.090 1.0080 ; qtot -0.090 + 50 HAL2 1 POPE H7S 50 0.090 1.0080 ; qtot 0.000 + 51 CTL2 1 POPE C28 51 -0.180 12.0110 ; qtot -0.180 + 52 HAL2 1 POPE H8R 52 0.090 1.0080 ; qtot -0.090 + 53 HAL2 1 POPE H8S 53 0.090 1.0080 ; qtot 0.000 + 54 CEL1 1 POPE C29 54 -0.150 12.0110 ; qtot -0.150 + 55 HEL1 1 POPE H91 55 0.150 1.0080 ; qtot 0.000 + 56 CEL1 1 POPE C210 56 -0.150 12.0110 ; qtot -0.150 + 57 HEL1 1 POPE H101 57 0.150 1.0080 ; qtot 0.000 + 58 CTL2 1 POPE C211 58 -0.180 12.0110 ; qtot -0.180 + 59 HAL2 1 POPE H11R 59 0.090 1.0080 ; qtot -0.090 + 60 HAL2 1 POPE H11S 60 0.090 1.0080 ; qtot 0.000 + 61 CTL2 1 POPE C212 61 -0.180 12.0110 ; qtot -0.180 + 62 HAL2 1 POPE H12R 62 0.090 1.0080 ; qtot -0.090 + 63 HAL2 1 POPE H12S 63 0.090 1.0080 ; qtot 0.000 + 64 CTL2 1 POPE C213 64 -0.180 12.0110 ; qtot -0.180 + 65 HAL2 1 POPE H13R 65 0.090 1.0080 ; qtot -0.090 + 66 HAL2 1 POPE H13S 66 0.090 1.0080 ; qtot 0.000 + 67 CTL2 1 POPE C214 67 -0.180 12.0110 ; qtot -0.180 + 68 HAL2 1 POPE H14R 68 0.090 1.0080 ; qtot -0.090 + 69 HAL2 1 POPE H14S 69 0.090 1.0080 ; qtot 0.000 + 70 CTL2 1 POPE C215 70 -0.180 12.0110 ; qtot -0.180 + 71 HAL2 1 POPE H15R 71 0.090 1.0080 ; qtot -0.090 + 72 HAL2 1 POPE H15S 72 0.090 1.0080 ; qtot 0.000 + 73 CTL2 1 POPE C216 73 -0.180 12.0110 ; qtot -0.180 + 74 HAL2 1 POPE H16R 74 0.090 1.0080 ; qtot -0.090 + 75 HAL2 1 POPE H16S 75 0.090 1.0080 ; qtot 0.000 + 76 CTL2 1 POPE C217 76 -0.180 12.0110 ; qtot -0.180 + 77 HAL2 1 POPE H17R 77 0.090 1.0080 ; qtot -0.090 + 78 HAL2 1 POPE H17S 78 0.090 1.0080 ; qtot 0.000 + 79 CTL3 1 POPE C218 79 -0.270 12.0110 ; qtot -0.270 + 80 HAL3 1 POPE H18R 80 0.090 1.0080 ; qtot -0.180 + 81 HAL3 1 POPE H18S 81 0.090 1.0080 ; qtot -0.090 + 82 HAL3 1 POPE H18T 82 0.090 1.0080 ; qtot 0.000 + 83 CTL2 1 POPE C33 83 -0.180 12.0110 ; qtot -0.180 + 84 HAL2 1 POPE H3X 84 0.090 1.0080 ; qtot -0.090 + 85 HAL2 1 POPE H3Y 85 0.090 1.0080 ; qtot 0.000 + 86 CTL2 1 POPE C34 86 -0.180 12.0110 ; qtot -0.180 + 87 HAL2 1 POPE H4X 87 0.090 1.0080 ; qtot -0.090 + 88 HAL2 1 POPE H4Y 88 0.090 1.0080 ; qtot 0.000 + 89 CTL2 1 POPE C35 89 -0.180 12.0110 ; qtot -0.180 + 90 HAL2 1 POPE H5X 90 0.090 1.0080 ; qtot -0.090 + 91 HAL2 1 POPE H5Y 91 0.090 1.0080 ; qtot 0.000 + 92 CTL2 1 POPE C36 92 -0.180 12.0110 ; qtot -0.180 + 93 HAL2 1 POPE H6X 93 0.090 1.0080 ; qtot -0.090 + 94 HAL2 1 POPE H6Y 94 0.090 1.0080 ; qtot 0.000 + 95 CTL2 1 POPE C37 95 -0.180 12.0110 ; qtot -0.180 + 96 HAL2 1 POPE H7X 96 0.090 1.0080 ; qtot -0.090 + 97 HAL2 1 POPE H7Y 97 0.090 1.0080 ; qtot 0.000 + 98 CTL2 1 POPE C38 98 -0.180 12.0110 ; qtot -0.180 + 99 HAL2 1 POPE H8X 99 0.090 1.0080 ; qtot -0.090 + 100 HAL2 1 POPE H8Y 100 0.090 1.0080 ; qtot 0.000 + 101 CTL2 1 POPE C39 101 -0.180 12.0110 ; qtot -0.180 + 102 HAL2 1 POPE H9X 102 0.090 1.0080 ; qtot -0.090 + 103 HAL2 1 POPE H9Y 103 0.090 1.0080 ; qtot 0.000 + 104 CTL2 1 POPE C310 104 -0.180 12.0110 ; qtot -0.180 + 105 HAL2 1 POPE H10X 105 0.090 1.0080 ; qtot -0.090 + 106 HAL2 1 POPE H10Y 106 0.090 1.0080 ; qtot 0.000 + 107 CTL2 1 POPE C311 107 -0.180 12.0110 ; qtot -0.180 + 108 HAL2 1 POPE H11X 108 0.090 1.0080 ; qtot -0.090 + 109 HAL2 1 POPE H11Y 109 0.090 1.0080 ; qtot 0.000 + 110 CTL2 1 POPE C312 110 -0.180 12.0110 ; qtot -0.180 + 111 HAL2 1 POPE H12X 111 0.090 1.0080 ; qtot -0.090 + 112 HAL2 1 POPE H12Y 112 0.090 1.0080 ; qtot 0.000 + 113 CTL2 1 POPE C313 113 -0.180 12.0110 ; qtot -0.180 + 114 HAL2 1 POPE H13X 114 0.090 1.0080 ; qtot -0.090 + 115 HAL2 1 POPE H13Y 115 0.090 1.0080 ; qtot 0.000 + 116 CTL2 1 POPE C314 116 -0.180 12.0110 ; qtot -0.180 + 117 HAL2 1 POPE H14X 117 0.090 1.0080 ; qtot -0.090 + 118 HAL2 1 POPE H14Y 118 0.090 1.0080 ; qtot 0.000 + 119 CTL2 1 POPE C315 119 -0.180 12.0110 ; qtot -0.180 + 120 HAL2 1 POPE H15X 120 0.090 1.0080 ; qtot -0.090 + 121 HAL2 1 POPE H15Y 121 0.090 1.0080 ; qtot 0.000 + 122 CTL3 1 POPE C316 122 -0.270 12.0110 ; qtot -0.270 + 123 HAL3 1 POPE H16X 123 0.090 1.0080 ; qtot -0.180 + 124 HAL3 1 POPE H16Y 124 0.090 1.0080 ; qtot -0.090 + 125 HAL3 1 POPE H16Z 125 0.090 1.0080 ; qtot 0.000 + +[ bonds ] +; ai aj funct b0 Kb + 1 2 1 + 1 3 1 + 1 4 1 + 1 5 1 + 5 6 1 + 5 7 1 + 5 8 1 + 8 9 1 + 8 10 1 + 8 15 1 + 11 12 1 + 11 13 1 + 11 14 1 + 11 15 1 + 14 16 1 + 16 17 1 + 16 18 1 + 16 19 1 + 19 20 1 + 19 21 1 + 19 27 1 + 21 22 1 + 22 23 1 + 22 24 1 + 24 25 1 + 24 26 1 + 24 36 1 + 27 28 1 + 27 29 1 + 27 30 1 + 30 31 1 + 31 32 1 + 31 33 1 + 33 34 1 + 33 35 1 + 33 83 1 + 36 37 1 + 36 38 1 + 36 39 1 + 39 40 1 + 39 41 1 + 39 42 1 + 42 43 1 + 42 44 1 + 42 45 1 + 45 46 1 + 45 47 1 + 45 48 1 + 48 49 1 + 48 50 1 + 48 51 1 + 51 52 1 + 51 53 1 + 51 54 1 + 54 55 1 + 54 56 1 + 56 57 1 + 56 58 1 + 58 59 1 + 58 60 1 + 58 61 1 + 61 62 1 + 61 63 1 + 61 64 1 + 64 65 1 + 64 66 1 + 64 67 1 + 67 68 1 + 67 69 1 + 67 70 1 + 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mode 100644 index 0000000..2ffe722 --- /dev/null +++ b/test/test_parser_topology.py @@ -0,0 +1,26 @@ +import unittest + +from pycgtool.parsers.cfg import DuplicateSectionError, NoSectionError +from pycgtool.parsers import ITP + + +class TestParsersITP(unittest.TestCase): + + def test_itp_with(self): + with ITP("test/data/membrane/membrane.top"): + pass + + def test_itp_duplicate_error(self): + with self.assertRaises(DuplicateSectionError): + ITP("test/data/membrane/twice.itp") + + def test_itp_include(self): + with ITP("test/data/membrane/membrane.top") as itp: + itp["CDL2"] + itp["POPE"] + + def test_read_section(self): + pii_line = ["1", "CC3161", "1", "PII", "C13", "1", "0.1400", "12.0110"] + with ITP("test/data/membrane/membrane.top") as itp: + self.assertEqual(len(itp["PII"]["atoms"]), 283) + self.assertListEqual(list(itp["PII"]["atoms"][0]), pii_line) \ No newline at end of file From ccdd6902bd4f230c3d42c06afd8f04329fe1fd16 Mon Sep 17 00:00:00 2001 From: jonathan Date: Wed, 27 Feb 2019 12:06:10 +0000 Subject: [PATCH 062/251] Added parser for itp/top. Note that parse currently does not read molecule numbers --- pycgtool/forcefield.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pycgtool/forcefield.py b/pycgtool/forcefield.py index 0768baf..3b82400 100644 --- a/pycgtool/forcefield.py +++ b/pycgtool/forcefield.py @@ -6,7 +6,7 @@ import shutil from .util import dir_up, any_starts_with, file_write_lines -from .parsers import ITP +from .parsers import CFG class ForceField: @@ -38,7 +38,7 @@ def __init__(self, name): # Create atomtypes.atp required for correct masses with pdb2gmx atomtypes_atp = os.path.join(self.dirname, "atomtypes.atp") - with ITP(martini_itp) as itp, open(atomtypes_atp, 'w') as atomtypes: + with CFG(martini_itp) as itp, open(atomtypes_atp, 'w') as atomtypes: for toks in itp["atomtypes"]: print(" ".join(toks), file=atomtypes) From 9c1f4e98efcdf363940bb3e31f7a49a05d4278b4 Mon Sep 17 00:00:00 2001 From: jonathan Date: Wed, 27 Feb 2019 14:51:03 +0000 Subject: [PATCH 063/251] Can now load itp information for multiple single residue molecules into mapping objects --- pycgtool/frame.py | 20 +- pycgtool/mapping.py | 74 +- test/data/membrane/membrane.gro | 231597 ++++++++++++++--------------- test/data/membrane/membrane.map | 8 + test/test_mapping.py | 7 + 5 files changed, 111588 insertions(+), 120118 deletions(-) create mode 100644 test/data/membrane/membrane.map diff --git a/pycgtool/frame.py b/pycgtool/frame.py index bcf2dda..f275d61 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -11,6 +11,7 @@ from .util import backup_file, file_write_lines from .parsers.cfg import CFG +from .parsers.itp import ITP logger = logging.getLogger(__name__) @@ -234,15 +235,16 @@ def _parse_itp(self, filename): :param filename: Filename of GROMACS ITP to read """ with CFG(filename) as itp: - itpres = Residue(itp["moleculetype"][0][0]) - for line in itp["atoms"]: - atom = Atom(num=int(line[0]) - 1, type=line[1], name=line[4], charge=float(line[6]), mass=float(line[7])) - itpres.add_atom(atom) - - for res in self.residues: - if res.name == itpres.name: - for atom, itpatom in zip(res, itpres): - atom.add_missing_data(itpatom) + for molecule in itp: + itpres = Residue(itp[molecule]) + for line in itp[molecule]["atoms"]: + atom = Atom(num=int(line[0]) - 1, type=line[1], name=line[4], charge=float(line[6]), mass=float(line[7])) + itpres.add_atom(atom) + + for res in self.residues: + if res.name == itpres.name: + for atom, itpatom in zip(res, itpres): + atom.add_missing_data(itpatom) def output(self, filename, format="gro"): """ diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index 31a29ef..f390d09 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -11,7 +11,7 @@ import os from .frame import Atom, Residue, Frame -from .parsers.cfg import CFG +from .parsers import CFG, ITP from .util import dir_up try: @@ -136,40 +136,46 @@ def __init__(self, filename, options, itp=None): newbead = VirtualMap(name, i, type=typ, atoms=atoms, charge=charge) molmap.append(newbead) - # TODO this only works with one moleculetype in one itp - extend this if itp is not None: - with CFG(itp) as itp: - atoms = {} - for toks in itp["atoms"]: - # Store charge and mass - atoms[toks[4]] = (float(toks[6]), float(toks[7])) - - molname = itp["moleculetype"][0][0] - for bead in self._mappings[molname]: - if not isinstance(bead, VirtualMap): - mass_array = np.array([[atoms[atom][1]] for atom in bead], dtype=np.float32) - bead.mass = sum(mass_array) - mass_array /= bead.mass - bead.weights_dict["mass"] = mass_array - - for atom in bead: - if self._manual_charges[molname]: - logger.warning("Charges assigned in mapping for molecule {0}, ignoring itp charges.".format(molname)) - else: - bead.charge += atoms[atom][0] - - for bead in self._mappings[molname]: - if isinstance(bead, VirtualMap): - mass_array = np.array( - [real_bead.mass for real_bead in self._mappings[molname] if real_bead.name in bead], dtype=np.float32) - weights_array = mass_array / sum(mass_array) - bead.weights_dict["mass"] = weights_array - if self._manual_charges[molname]: - logger.warning( - "Charges assigned in mapping for molecule {0}, ignoring itp charges.".format(molname)) - else: - charges = [real_bead.charge for real_bead in self._mappings[molname] if real_bead.name in bead] - bead.charge = sum(charges) + with ITP(itp) as itp: + for molname in self._mappings: + try: + molentry = itp[molname] + atoms = {} + for toks in molentry["atoms"]: + # Store charge and mass + atoms[toks[4]] = (float(toks[6]), float(toks[7])) + for bead in self._mappings[molname]: + if not isinstance(bead, VirtualMap): + mass_array = np.array([[atoms[atom][1]] for atom in bead], dtype=np.float32) + bead.mass = sum(mass_array) + print(mass_array, sum(mass_array)) + mass_array /= bead.mass + bead.weights_dict["mass"] = mass_array + + for atom in bead: + if self._manual_charges[molname]: + logger.warning("Charges assigned in mapping for molecule {0}, " + "ignoring itp charges.".format(molname)) + else: + bead.charge += atoms[atom][0] + + for bead in self._mappings[molname]: + if isinstance(bead, VirtualMap): + mass_array = np.array([real_bead.mass for real_bead in self._mappings[molname] + if real_bead.name in bead], dtype=np.float32) + weights_array = mass_array / sum(mass_array) + bead.weights_dict["mass"] = weights_array + if self._manual_charges[molname]: + logger.warning("Charges assigned in mapping for molecule {0}, " + "ignoring itp charges.".format(molname)) + else: + charges = [real_bead.charge for real_bead in self._mappings[molname] + if real_bead.name in bead] + bead.charge = sum(charges) + except KeyError: + logger.warning("No itp information for molecule {0} found in {1}".format(molname, itp.filename)) + self._masses_are_set = True if not self._masses_are_set: diff --git a/test/data/membrane/membrane.gro b/test/data/membrane/membrane.gro index d9edfea..e643a45 100755 --- a/test/data/membrane/membrane.gro +++ b/test/data/membrane/membrane.gro @@ -1,120076 +1,111523 @@ Generated by trjconv : Martini system t= 0.00000 -120073 - 1MET N 1 7.183 4.993 11.243 0.8343 0.1702 -0.0797 - 1MET H1 2 7.208 4.892 11.247 0.5184 0.1253 0.8094 - 1MET H2 3 7.243 5.052 11.183 -0.0829 0.0946 -1.0778 - 1MET H3 4 7.080 5.001 11.231 0.4946 0.7702 3.1917 - 1MET CA 5 7.207 5.041 11.381 -0.1923 -0.2310 0.2343 - 1MET HA 6 7.185 5.147 11.375 -0.4150 -0.2027 1.4640 - 1MET CB 7 7.113 4.970 11.480 -0.0311 -0.5696 0.1431 - 1MET HB1 8 7.008 4.999 11.461 0.3509 -0.0705 -1.1993 - 1MET HB2 9 7.124 4.861 11.460 -0.2251 -0.3620 -1.0768 - 1MET CG 10 7.154 4.991 11.626 0.4061 0.3629 -0.1186 - 1MET HG1 11 7.085 4.934 11.691 0.3034 0.7720 0.1393 - 1MET HG2 12 7.256 4.953 11.651 0.4023 0.7800 0.5536 - 1MET SD 13 7.159 5.163 11.686 -0.4332 0.2776 0.2002 - 1MET CE 14 7.269 5.143 11.828 -0.4012 -0.2703 0.1009 - 1MET HE1 15 7.264 5.040 11.870 -0.5973 -0.5206 -0.5371 - 1MET HE2 16 7.375 5.165 11.804 -0.3590 -2.8709 -2.2019 - 1MET HE3 17 7.236 5.212 11.909 1.9105 1.0478 -0.0788 - 1MET C 18 7.347 5.027 11.428 0.1815 0.1807 -0.7434 - 1MET O 19 7.410 5.131 11.445 -0.0291 0.2445 -0.4185 - 2TYR N 20 7.403 4.905 11.437 0.2039 0.2669 0.2405 - 2TYR HN 21 7.356 4.821 11.410 -0.0824 -0.2994 2.4857 - 2TYR CA 22 7.544 4.890 11.457 0.1897 0.5125 0.5455 - 2TYR HA 23 7.581 4.977 11.510 -0.5680 1.3405 -0.2665 - 2TYR CB 24 7.581 4.775 11.551 -0.2506 -0.0444 0.0419 - 2TYR HB1 25 7.686 4.779 11.587 -0.0377 -2.4540 -0.2901 - 2TYR HB2 26 7.577 4.678 11.498 1.2076 -0.1011 0.0373 - 2TYR CG 27 7.495 4.775 11.674 -0.0645 0.5940 0.1759 - 2TYR CD1 28 7.544 4.831 11.790 0.0098 0.4991 0.1825 - 2TYR HD1 29 7.629 4.897 11.789 0.6129 -0.2821 0.4803 - 2TYR CE1 30 7.478 4.812 11.909 0.3596 -0.3964 0.2539 - 2TYR HE1 31 7.508 4.870 11.995 0.1839 -0.1188 0.1245 - 2TYR CZ 32 7.366 4.733 11.916 0.2301 -0.2162 0.2242 - 2TYR OH 33 7.290 4.733 12.035 -0.2853 -0.0731 -0.1022 - 2TYR HH 34 7.343 4.744 12.114 1.1715 0.5969 -1.1696 - 2TYR CD2 35 7.383 4.696 11.680 -0.0393 0.5569 0.2278 - 2TYR HD2 36 7.343 4.644 11.594 1.4626 -1.3232 0.6531 - 2TYR CE2 37 7.320 4.675 11.800 0.0190 0.0534 0.1693 - 2TYR HE2 38 7.239 4.603 11.805 -2.3263 2.7435 1.1173 - 2TYR C 39 7.609 4.873 11.324 -0.0002 -0.2254 0.5520 - 2TYR O 40 7.563 4.806 11.232 -0.0556 -0.2108 0.5729 - 3ARG N 41 7.725 4.939 11.307 0.2590 -0.7088 0.4398 - 3ARG HN 42 7.742 5.020 11.364 0.6336 -0.4898 0.0143 - 3ARG CA 43 7.815 4.918 11.199 -0.2277 -0.0808 -0.0817 - 3ARG HA 44 7.769 4.885 11.107 -1.4413 -0.7598 0.7644 - 3ARG CB 45 7.869 5.058 11.167 0.0110 -0.1988 -0.1979 - 3ARG HB1 46 7.890 5.119 11.258 -1.1807 1.0774 -0.7619 - 3ARG HB2 47 7.965 5.050 11.111 -0.4428 0.0968 -1.0232 - 3ARG CG 48 7.776 5.140 11.077 -0.3317 -0.2357 0.1187 - 3ARG HG1 49 7.676 5.140 11.125 -0.0469 -3.3077 0.7363 - 3ARG HG2 50 7.815 5.244 11.079 -0.2618 -0.2156 -1.9350 - 3ARG CD 51 7.764 5.108 10.928 0.0567 0.2588 -0.0147 - 3ARG HD1 52 7.685 5.178 10.892 0.0020 1.1173 1.7793 - 3ARG HD2 53 7.737 5.001 10.913 1.5560 -0.2128 0.5756 - 3ARG NE 54 7.889 5.124 10.849 -0.1289 0.1047 -0.3477 - 3ARG HE 55 7.944 5.043 10.827 -0.2602 0.1780 -0.9329 - 3ARG CZ 56 7.922 5.236 10.779 0.1024 0.2233 -0.0536 - 3ARG NH1 57 8.025 5.222 10.690 0.5328 0.8657 0.3594 - 3ARG HH11 58 8.060 5.302 10.641 1.4251 0.3383 0.1207 - 3ARG HH12 59 8.075 5.135 10.687 2.5823 2.0028 0.8902 - 3ARG NH2 60 7.860 5.357 10.783 -0.4546 -0.0708 0.1947 - 3ARG HH21 61 7.787 5.384 10.846 -0.3946 -0.3977 0.4074 - 3ARG HH22 62 7.881 5.420 10.708 -0.2865 -1.6063 -1.0431 - 3ARG C 63 7.919 4.818 11.239 -0.1797 -0.1627 -0.3912 - 3ARG O 64 8.012 4.808 11.159 0.0285 0.2495 -0.1910 - 4TYR N 65 7.903 4.745 11.350 0.1299 0.3669 0.0004 - 4TYR HN 66 7.843 4.775 11.424 0.1858 0.6473 -0.0766 - 4TYR CA 67 7.977 4.628 11.386 -0.5154 -0.0731 -0.0745 - 4TYR HA 68 8.083 4.646 11.369 -0.5991 -1.5688 -2.1466 - 4TYR CB 69 7.969 4.611 11.539 -0.0404 0.5223 0.0200 - 4TYR HB1 70 8.004 4.701 11.595 0.9389 0.2433 -0.1409 - 4TYR HB2 71 7.862 4.598 11.565 -0.1089 0.0189 -0.5191 - 4TYR CG 72 8.048 4.493 11.584 -0.6011 -0.1730 -0.8344 - 4TYR CD1 73 7.999 4.379 11.643 -0.1416 -0.2980 -0.6911 - 4TYR HD1 74 7.900 4.370 11.686 -0.9603 -0.8847 -2.6827 - 4TYR CE1 75 8.079 4.271 11.671 0.1302 0.0147 -0.2529 - 4TYR HE1 76 8.030 4.184 11.713 -0.6281 0.8013 0.4851 - 4TYR CZ 77 8.200 4.262 11.606 0.2562 -0.2705 0.0254 - 4TYR OH 78 8.259 4.138 11.574 0.3778 -0.0228 -0.7290 - 4TYR HH 79 8.300 4.159 11.490 0.4676 1.8332 -0.2071 - 4TYR CD2 80 8.179 4.489 11.541 -0.3782 -0.4728 -0.1289 - 4TYR HD2 81 8.225 4.576 11.496 0.0563 -0.1675 0.9088 - 4TYR CE2 82 8.253 4.374 11.547 -0.0295 -0.2513 -0.2101 - 4TYR HE2 83 8.347 4.353 11.497 -1.4931 -1.6850 -2.3983 - 4TYR C 84 7.929 4.506 11.316 -0.3692 0.0440 -0.3685 - 4TYR O 85 7.862 4.421 11.374 0.3821 -0.0782 0.3118 - 5GLN N 86 7.955 4.492 11.184 -0.0083 0.1153 -0.3045 - 5GLN HN 87 8.004 4.560 11.130 -0.8526 0.6670 -0.3915 - 5GLN CA 88 7.918 4.371 11.119 0.1308 -0.1593 0.1249 - 5GLN HA 89 7.886 4.298 11.192 -1.2890 1.4188 1.0958 - 5GLN CB 90 7.798 4.400 11.027 0.1659 0.3825 0.2537 - 5GLN HB1 91 7.711 4.423 11.092 0.2320 -0.1369 0.5254 - 5GLN HB2 92 7.814 4.492 10.967 2.2951 -1.0329 -1.3720 - 5GLN CG 93 7.749 4.286 10.936 -0.3622 0.4173 0.4893 - 5GLN HG1 94 7.819 4.281 10.850 -1.9490 0.1204 -0.7922 - 5GLN HG2 95 7.647 4.315 10.905 0.9503 0.8631 -3.4549 - 5GLN CD 96 7.746 4.145 10.993 -0.4143 0.2638 0.1052 - 5GLN OE1 97 7.727 4.139 11.114 -0.3134 0.2043 0.1205 - 5GLN NE2 98 7.782 4.037 10.918 -0.0780 0.0466 0.5814 - 5GLN HE21 99 7.773 4.039 10.819 0.1461 2.2845 0.5918 - 5GLN HE22 100 7.779 3.951 10.969 -0.3956 -0.6183 -0.5948 - 5GLN C 101 8.042 4.318 11.056 0.1854 0.3725 -0.2029 - 5GLN O 102 8.039 4.263 10.947 0.3442 -0.3121 0.1243 - 6LEU N 103 8.160 4.335 11.120 -0.0794 -0.3523 0.4963 - 6LEU HN 104 8.166 4.386 11.205 -1.6336 0.4050 0.1742 - 6LEU CA 105 8.267 4.246 11.088 0.1128 0.1391 -0.2542 - 6LEU HA 106 8.243 4.193 10.997 0.3659 0.9947 -0.8214 - 6LEU CB 107 8.397 4.323 11.061 0.0775 0.4371 0.4692 - 6LEU HB1 108 8.483 4.254 11.053 -0.4114 -0.3079 1.5776 - 6LEU HB2 109 8.419 4.389 11.148 -0.3654 1.1166 0.0628 - 6LEU CG 110 8.388 4.414 10.938 0.7932 -0.2776 -0.1125 - 6LEU HG 111 8.303 4.484 10.957 0.1317 -0.6016 -1.8417 - 6LEU CD1 112 8.517 4.495 10.913 0.6516 -0.0074 0.0277 - 6LEU HD11 113 8.601 4.427 10.888 -1.0157 -2.4689 0.9944 - 6LEU HD12 114 8.544 4.549 11.006 -1.2232 -1.6309 1.5430 - 6LEU HD13 115 8.493 4.571 10.835 -2.4945 -1.0326 -0.0477 - 6LEU CD2 116 8.356 4.345 10.805 0.5684 0.0186 -0.2186 - 6LEU HD21 117 8.252 4.308 10.793 0.9088 -0.4554 -1.6740 - 6LEU HD22 118 8.375 4.416 10.722 -0.3456 -0.1544 -0.5782 - 6LEU HD23 119 8.429 4.262 10.800 -1.7903 -2.1275 0.8136 - 6LEU C 120 8.277 4.142 11.195 -0.1213 0.1223 -0.2565 - 6LEU O 121 8.313 4.174 11.308 -0.4007 -0.6906 0.0702 - 7GLY N 122 8.240 4.018 11.161 -0.6010 0.1598 0.1218 - 7GLY HN 123 8.202 4.000 11.071 1.4986 -0.9285 -0.5354 - 7GLY CA 124 8.268 3.897 11.232 -0.2504 0.3412 0.2897 - 7GLY HA1 125 8.197 3.821 11.203 0.2911 -0.2153 0.4266 - 7GLY HA2 126 8.262 3.917 11.338 -1.5759 0.4883 0.2005 - 7GLY C 127 8.409 3.859 11.204 -0.4193 -0.0641 0.0232 - 7GLY O 128 8.439 3.817 11.092 0.2960 -0.1480 0.2512 - 8ILE N 129 8.502 3.881 11.299 -0.1599 0.2493 -0.3111 - 8ILE HN 130 8.477 3.925 11.385 1.4469 -0.6976 0.6309 - 8ILE CA 131 8.640 3.868 11.263 -0.2123 -0.3770 -0.3123 - 8ILE HA 132 8.645 3.873 11.155 2.6007 2.1642 -0.0700 - 8ILE CB 133 8.711 3.992 11.308 -0.2277 -0.3902 -0.2713 - 8ILE HB 134 8.710 4.000 11.419 1.9693 -1.1344 -0.2059 - 8ILE CG2 135 8.856 3.982 11.259 -0.1315 1.0188 -0.2749 - 8ILE HG21 136 8.916 4.070 11.292 -0.5731 1.3762 -0.4165 - 8ILE HG22 137 8.859 3.972 11.149 -2.7035 -0.0240 -0.2419 - 8ILE HG23 138 8.899 3.893 11.309 0.2729 1.5080 0.2477 - 8ILE CG1 139 8.653 4.120 11.245 0.1336 -0.3436 -0.5109 - 8ILE HG11 140 8.542 4.123 11.249 0.1963 1.7191 -0.5208 - 8ILE HG12 141 8.680 4.110 11.138 -0.7816 0.3707 -0.8070 - 8ILE CD 142 8.710 4.249 11.303 -0.4737 -0.3872 0.1770 - 8ILE HD1 143 8.705 4.330 11.228 1.3969 0.5702 1.0694 - 8ILE HD2 144 8.818 4.238 11.328 -0.0254 3.5114 -0.0046 - 8ILE HD3 145 8.660 4.270 11.400 0.1074 -1.2894 0.6712 - 8ILE C 146 8.699 3.746 11.325 0.1497 -0.1564 -0.2203 - 8ILE O 147 8.692 3.729 11.446 -0.1354 -0.6686 -0.3104 - 9PRO N 148 8.749 3.648 11.255 -0.1404 -0.1856 -0.3846 - 9PRO CD 149 8.725 3.628 11.113 -0.1344 0.4161 -0.4823 - 9PRO HD1 150 8.621 3.659 11.089 -1.1864 -0.4209 3.0128 - 9PRO HD2 151 8.793 3.692 11.052 -0.4040 -1.9259 -3.2485 - 9PRO CA 152 8.838 3.551 11.311 -0.1740 0.0801 0.1099 - 9PRO HA 153 8.776 3.497 11.381 -1.7871 -0.1426 -1.4731 - 9PRO CB 154 8.875 3.466 11.190 0.4586 0.1474 0.2543 - 9PRO HB1 155 8.961 3.517 11.143 1.1061 -0.1650 1.0997 - 9PRO HB2 156 8.890 3.358 11.212 -1.2892 -0.2347 -0.3855 - 9PRO CG 157 8.754 3.478 11.096 0.2023 0.3534 0.6120 - 9PRO HG1 158 8.670 3.417 11.135 -0.1985 0.1658 -0.5277 - 9PRO HG2 159 8.784 3.456 10.991 -1.0625 -0.7742 0.4894 - 9PRO C 160 8.955 3.604 11.386 -0.0240 -0.1223 0.0400 - 9PRO O 161 9.000 3.718 11.375 0.3819 -0.3013 -0.1551 - 10LEU N 162 9.016 3.512 11.462 -0.1595 -0.0561 0.2223 - 10LEU HN 163 8.982 3.418 11.463 -0.0819 -0.0909 -0.7042 - 10LEU CA 164 9.135 3.535 11.538 0.1279 0.1333 -0.2898 - 10LEU HA 165 9.118 3.615 11.608 -2.5548 0.0452 -0.8359 - 10LEU CB 166 9.169 3.409 11.620 -0.0723 -0.2432 -0.7928 - 10LEU HB1 167 9.269 3.418 11.666 -0.4857 -0.9008 0.2436 - 10LEU HB2 168 9.099 3.406 11.706 -0.3783 0.9738 -1.0075 - 10LEU CG 169 9.151 3.271 11.553 0.0789 -0.6149 -0.0588 - 10LEU HG 170 9.184 3.280 11.448 1.7500 2.5916 0.7184 - 10LEU CD1 171 9.234 3.160 11.622 0.3352 -0.1636 0.3683 - 10LEU HD11 172 9.341 3.188 11.630 0.0858 1.4721 -1.7065 - 10LEU HD12 173 9.192 3.127 11.719 -0.2456 -1.0078 -0.1705 - 10LEU HD13 174 9.225 3.062 11.572 2.3253 -0.1881 0.0694 - 10LEU CD2 175 9.005 3.222 11.556 0.0194 -0.4590 0.0077 - 10LEU HD21 176 8.990 3.118 11.520 -1.8230 -0.2802 0.2617 - 10LEU HD22 177 8.936 3.288 11.499 1.7457 -0.2027 -1.7930 - 10LEU HD23 178 8.971 3.224 11.661 -0.2144 1.9883 -0.0987 - 10LEU C 179 9.253 3.571 11.455 0.0292 0.1910 -0.3931 - 10LEU O 180 9.313 3.676 11.478 -0.4385 0.3555 0.0561 - 11SER N 181 9.278 3.499 11.344 -0.6436 -0.2346 -0.2672 - 11SER HN 182 9.233 3.411 11.329 -2.2239 0.5841 -0.4125 - 11SER CA 183 9.388 3.528 11.257 -0.4366 -0.0228 0.0672 - 11SER HA 184 9.480 3.536 11.312 0.5780 0.0740 -1.6575 - 11SER CB 185 9.391 3.425 11.144 -0.1385 0.3212 -0.2549 - 11SER HB1 186 9.292 3.415 11.093 -1.1024 1.0594 1.4785 - 11SER HB2 187 9.409 3.328 11.196 -1.1908 0.4996 0.4498 - 11SER OG 188 9.495 3.452 11.051 -0.0998 -0.1521 -0.3500 - 11SER HG1 189 9.487 3.385 10.984 -0.7724 -1.9098 1.4808 - 11SER C 190 9.377 3.660 11.189 0.4333 -0.1174 -0.2651 - 11SER O 191 9.474 3.735 11.179 -0.0270 0.4719 -0.3888 - 12GLU N 192 9.251 3.696 11.156 0.4661 0.7317 0.5209 - 12GLU HN 193 9.175 3.638 11.185 0.4399 -0.7634 -2.5297 - 12GLU CA 194 9.214 3.822 11.099 -0.3014 0.3555 0.1920 - 12GLU HA 195 9.290 3.837 11.024 -1.2320 1.7467 -0.4531 - 12GLU CB 196 9.077 3.825 11.030 -0.0737 -0.0570 -0.2985 - 12GLU HB1 197 9.003 3.788 11.103 0.4116 -1.3066 -0.4459 - 12GLU HB2 198 9.052 3.928 10.995 1.3019 0.6337 0.7056 - 12GLU CG 199 9.088 3.734 10.907 -0.3293 -0.2427 -0.1874 - 12GLU HG1 200 9.074 3.627 10.934 0.1622 0.1791 1.7828 - 12GLU HG2 201 9.188 3.749 10.860 -0.7307 -0.6870 -1.1658 - 12GLU CD 202 8.984 3.764 10.800 0.3610 -0.2644 -0.8718 - 12GLU OE1 203 8.948 3.884 10.784 0.2825 -0.2428 -0.5559 - 12GLU OE2 204 8.935 3.665 10.739 -0.3045 -0.3195 -0.2565 - 12GLU C 205 9.242 3.941 11.185 -0.3018 0.4642 0.0320 - 12GLU O 206 9.296 4.041 11.137 0.2353 0.0828 -0.1692 - 13TYR N 207 9.202 3.948 11.313 1.1573 0.1872 0.4991 - 13TYR HN 208 9.147 3.876 11.354 0.4494 0.2647 -0.3097 - 13TYR CA 209 9.228 4.059 11.398 0.4489 0.4202 0.4187 - 13TYR HA 210 9.257 4.143 11.337 0.8524 0.1129 0.1811 - 13TYR CB 211 9.122 4.099 11.501 -0.0391 0.0747 0.0341 - 13TYR HB1 212 9.029 4.122 11.444 0.0923 -1.2485 -0.7067 - 13TYR HB2 213 9.156 4.197 11.543 -0.8743 0.4087 -0.0556 - 13TYR CG 214 9.084 4.001 11.607 0.4010 -0.3162 -0.1723 - 13TYR CD1 215 8.965 3.933 11.614 0.2660 -0.0672 -0.1003 - 13TYR HD1 216 8.888 3.939 11.538 -0.7964 -1.3317 0.8681 - 13TYR CE1 217 8.937 3.845 11.716 -0.3136 0.1218 -0.0828 - 13TYR HE1 218 8.849 3.783 11.712 -0.0885 -0.2675 1.1212 - 13TYR CZ 219 9.020 3.837 11.825 -0.3019 0.0027 -0.1090 - 13TYR OH 220 8.990 3.746 11.928 -0.0242 0.1683 0.1227 - 13TYR HH 221 8.905 3.706 11.911 0.1555 0.3480 -1.2182 - 13TYR CD2 222 9.152 4.005 11.726 0.6638 -0.1208 -0.3280 - 13TYR HD2 223 9.234 4.075 11.731 -0.6249 1.5557 -2.5367 - 13TYR CE2 224 9.125 3.926 11.835 -0.2178 -0.0511 -0.4980 - 13TYR HE2 225 9.191 3.935 11.920 -0.0910 1.4404 -0.7493 - 13TYR C 226 9.362 4.043 11.463 0.4578 -0.3389 0.2318 - 13TYR O 227 9.425 4.146 11.485 -0.9730 0.5824 0.0554 - 14ASP N 228 9.421 3.924 11.483 0.2517 -0.4308 0.2784 - 14ASP HN 229 9.383 3.833 11.474 4.0557 -2.3285 3.2596 - 14ASP CA 230 9.563 3.926 11.501 0.2221 0.0780 0.4630 - 14ASP HA 231 9.589 3.970 11.596 0.6970 -0.7084 0.7012 - 14ASP CB 232 9.620 3.784 11.506 0.2777 0.0508 -0.7326 - 14ASP HB1 233 9.564 3.726 11.430 -0.0521 -0.8304 0.1789 - 14ASP HB2 234 9.730 3.780 11.497 0.5416 1.0010 1.9108 - 14ASP CG 235 9.591 3.712 11.638 -0.5485 0.0776 -0.8966 - 14ASP OD1 236 9.570 3.776 11.744 0.1339 -0.2099 -0.5938 - 14ASP OD2 237 9.628 3.592 11.641 -0.0311 0.2519 -0.2956 - 14ASP C 238 9.646 3.993 11.397 -0.4708 0.4440 0.1414 - 14ASP O 239 9.742 4.066 11.422 -0.0107 -0.2204 0.3185 - 15GLY N 240 9.619 3.972 11.267 -0.2656 0.0499 0.1592 - 15GLY HN 241 9.541 3.913 11.245 1.0998 -1.2301 -1.2731 - 15GLY CA 242 9.696 4.026 11.160 -0.8879 0.3607 -0.1367 - 15GLY HA1 243 9.665 3.965 11.076 1.4225 -0.8055 -0.1537 - 15GLY HA2 244 9.800 4.000 11.172 -1.2089 -1.8350 -1.9208 - 15GLY C 245 9.679 4.170 11.123 -0.2595 0.3663 -0.4040 - 15GLY O 246 9.765 4.235 11.064 -0.0370 0.3879 -0.0599 - 16PHE N 247 9.566 4.231 11.162 -0.1567 0.1240 0.2735 - 16PHE HN 248 9.494 4.177 11.204 -0.8364 0.5927 -0.2868 - 16PHE CA 249 9.545 4.368 11.125 -0.3215 -0.0613 -0.3073 - 16PHE HA 250 9.611 4.400 11.046 -0.2290 -0.6488 -0.4734 - 16PHE CB 251 9.401 4.409 11.088 -0.5758 -0.1480 0.5965 - 16PHE HB1 252 9.341 4.334 11.033 -0.0112 -0.2281 0.0811 - 16PHE HB2 253 9.342 4.441 11.177 0.5909 1.4111 0.8080 - 16PHE CG 254 9.411 4.527 10.997 0.1152 -0.4929 0.2231 - 16PHE CD1 255 9.383 4.656 11.035 -0.5981 -0.4920 -0.3114 - 16PHE HD1 256 9.352 4.689 11.133 -3.1531 -1.4525 -0.7807 - 16PHE CE1 257 9.406 4.759 10.948 -0.2637 -0.5461 -0.2822 - 16PHE HE1 258 9.386 4.861 10.978 0.6252 -0.7183 0.8701 - 16PHE CZ 259 9.450 4.738 10.819 -0.2650 -0.2409 -0.3377 - 16PHE HZ 260 9.470 4.824 10.758 -2.7664 -0.0772 -0.9299 - 16PHE CD2 261 9.470 4.506 10.875 0.0996 0.1846 0.1025 - 16PHE HD2 262 9.489 4.403 10.847 0.3292 -0.1485 1.4410 - 16PHE CE2 263 9.481 4.608 10.784 0.0627 -0.1730 -0.3116 - 16PHE HE2 264 9.514 4.589 10.684 0.5323 -0.4818 -0.0943 - 16PHE C 265 9.586 4.448 11.243 -1.1937 0.1091 -0.1123 - 16PHE O 266 9.630 4.562 11.234 -0.5656 -0.0891 0.4196 - 17VAL N 267 9.583 4.396 11.368 -0.5600 -0.1194 -0.1824 - 17VAL HN 268 9.553 4.307 11.399 -0.7949 0.2722 0.7116 - 17VAL CA 269 9.656 4.466 11.469 0.2158 -0.3193 -0.6114 - 17VAL HA 270 9.625 4.569 11.470 0.2559 -0.3198 1.7754 - 17VAL CB 271 9.624 4.427 11.611 -0.4822 -0.2688 -0.7515 - 17VAL HB 272 9.677 4.500 11.675 -1.0154 -1.4816 1.0830 - 17VAL CG1 273 9.475 4.441 11.646 -0.1770 -0.2420 0.5306 - 17VAL HG11 274 9.447 4.428 11.753 1.5902 1.3098 1.1688 - 17VAL HG12 275 9.443 4.545 11.626 -2.3533 -0.6672 1.7493 - 17VAL HG13 276 9.416 4.373 11.581 0.5593 -0.8764 0.5183 - 17VAL CG2 277 9.666 4.283 11.646 -0.1753 -0.0528 -0.2515 - 17VAL HG21 278 9.637 4.213 11.565 -2.3534 -0.4972 0.8917 - 17VAL HG22 279 9.610 4.244 11.734 1.0279 -0.0145 0.5375 - 17VAL HG23 280 9.776 4.280 11.664 -0.0735 -2.8206 -1.3813 - 17VAL C 281 9.801 4.461 11.437 0.3711 0.3155 -0.0211 - 17VAL O 282 9.866 4.564 11.453 0.0455 0.4951 0.1308 - 18LYS N 283 9.854 4.355 11.374 0.2377 0.4703 -0.3847 - 18LYS HN 284 9.801 4.271 11.362 1.1780 -0.0323 -1.0859 - 18LYS CA 285 9.994 4.330 11.356 0.2279 -0.1244 0.2979 - 18LYS HA 286 10.032 4.309 11.455 -1.7652 0.3993 1.1685 - 18LYS CB 287 10.023 4.204 11.271 0.0181 0.2351 -0.3063 - 18LYS HB1 288 9.997 4.216 11.164 -0.0030 2.5237 -0.0555 - 18LYS HB2 289 9.968 4.118 11.315 0.1715 0.0584 -0.4828 - 18LYS CG 290 10.165 4.152 11.293 -0.1853 -0.2301 -0.0961 - 18LYS HG1 291 10.242 4.231 11.298 0.3923 -0.8895 1.4731 - 18LYS HG2 292 10.167 4.096 11.389 -2.6253 1.2032 0.8145 - 18LYS CD 293 10.196 4.055 11.179 -0.0719 0.2507 -0.4752 - 18LYS HD1 294 10.101 4.001 11.160 -0.1443 0.7610 -1.6036 - 18LYS HD2 295 10.270 3.979 11.210 -0.7459 -0.3257 -0.2874 - 18LYS CE 296 10.220 4.137 11.052 -0.1424 0.6164 -0.2513 - 18LYS HE1 297 10.130 4.179 11.003 -0.9543 -1.8815 -0.9067 - 18LYS HE2 298 10.290 4.219 11.080 -0.8153 1.1053 -0.0214 - 18LYS NZ 299 10.291 4.059 10.948 -0.2545 0.3598 -0.1372 - 18LYS HZ1 300 10.368 3.993 10.971 -0.0006 0.1152 -1.7287 - 18LYS HZ2 301 10.215 4.005 10.902 -0.4221 0.8004 -0.3999 - 18LYS HZ3 302 10.336 4.120 10.877 -0.2859 0.2350 -0.2577 - 18LYS C 303 10.068 4.445 11.298 -0.4826 0.0224 -0.2916 - 18LYS O 304 10.172 4.491 11.345 -0.9508 0.1302 0.6481 - 19GLU N 305 10.008 4.503 11.192 -0.6537 0.2719 -0.0659 - 19GLU HN 306 9.924 4.456 11.166 -0.4667 0.8148 -1.7034 - 19GLU CA 307 10.067 4.595 11.100 -0.0678 0.2735 0.3096 - 19GLU HA 308 10.172 4.588 11.123 -0.1467 0.9236 0.8388 - 19GLU CB 309 10.043 4.549 10.955 0.0542 0.1379 0.3394 - 19GLU HB1 310 9.989 4.621 10.889 -1.2719 0.7265 2.0597 - 19GLU HB2 311 9.977 4.460 10.963 1.4197 -0.6341 2.9828 - 19GLU CG 312 10.179 4.520 10.891 -0.3661 -0.2717 -0.3519 - 19GLU HG1 313 10.169 4.478 10.788 -1.4141 -1.5206 0.2483 - 19GLU HG2 314 10.238 4.447 10.949 0.9283 -0.3448 -1.7312 - 19GLU CD 315 10.258 4.649 10.881 0.1148 -0.5539 -0.2178 - 19GLU OE1 316 10.236 4.728 10.785 -0.1303 0.2807 0.5221 - 19GLU OE2 317 10.352 4.674 10.961 -0.4644 0.2327 0.2125 - 19GLU C 318 10.042 4.740 11.125 0.0672 0.3201 0.1796 - 19GLU O 319 10.071 4.826 11.041 0.9023 -0.5315 -0.4090 - 20HIS N 320 9.977 4.783 11.235 -0.3589 0.2103 -0.0207 - 20HIS HN 321 9.953 4.711 11.299 0.4792 -0.0462 -0.0049 - 20HIS CA 322 9.974 4.919 11.279 -0.3716 0.1110 0.2766 - 20HIS HA 323 9.969 4.982 11.192 2.9585 -0.7215 -0.5337 - 20HIS CB 324 9.848 4.948 11.361 -0.4084 0.0041 0.2693 - 20HIS HB1 325 9.832 4.865 11.434 0.2438 -0.0792 0.3093 - 20HIS HB2 326 9.851 5.044 11.416 1.2713 0.0879 0.0365 - 20HIS ND1 327 9.676 5.075 11.230 0.0267 0.6148 0.0198 - 20HIS CG 328 9.717 4.957 11.289 -0.5553 0.7232 0.6405 - 20HIS CE1 329 9.548 5.059 11.202 0.2087 0.1491 -0.5445 - 20HIS HE1 330 9.474 5.132 11.171 0.9662 0.0727 -2.5615 - 20HIS NE2 331 9.498 4.941 11.249 -0.1383 0.1317 -0.9629 - 20HIS HE2 332 9.407 4.906 11.228 -0.7488 1.1262 0.0540 - 20HIS CD2 333 9.608 4.876 11.301 -0.5511 0.6965 0.6212 - 20HIS HD2 334 9.604 4.772 11.332 -0.0200 0.8586 1.2266 - 20HIS C 335 10.089 4.955 11.368 -0.1503 -0.3145 0.1816 - 20HIS O 336 10.134 4.863 11.437 0.5041 -0.2931 -0.2163 - 21PRO N 337 10.152 5.068 11.380 -0.2506 -0.2824 0.3883 - 21PRO CD 338 10.138 5.182 11.291 -0.1610 -0.4530 0.1552 - 21PRO HD1 339 10.031 5.207 11.273 -0.0562 1.3737 2.0024 - 21PRO HD2 340 10.189 5.151 11.197 -0.2128 -0.1571 0.0311 - 21PRO CA 341 10.250 5.091 11.481 -0.1128 -0.2160 0.2352 - 21PRO HA 342 10.319 5.008 11.487 -1.9043 -1.7227 0.2472 - 21PRO CB 343 10.328 5.215 11.438 -0.3011 0.0493 0.6662 - 21PRO HB1 344 10.414 5.195 11.371 -0.0972 -0.7873 1.1727 - 21PRO HB2 345 10.367 5.277 11.522 -0.8697 1.5805 -0.1870 - 21PRO CG 346 10.220 5.292 11.360 0.0004 -0.3666 -0.1723 - 21PRO HG1 347 10.263 5.358 11.281 1.6856 0.9607 1.8226 - 21PRO HG2 348 10.154 5.344 11.433 -0.3867 -0.5628 -0.3852 - 21PRO C 349 10.180 5.121 11.609 0.0323 -0.3603 0.3467 - 21PRO O 350 10.243 5.155 11.709 0.6166 -0.5279 0.0380 - 22MET N 351 10.049 5.095 11.620 -0.1009 0.0934 -0.1819 - 22MET HN 352 9.998 5.054 11.544 1.0127 0.0328 -0.8801 - 22MET CA 353 9.962 5.111 11.733 0.1163 0.1594 -0.0118 - 22MET HA 354 10.012 5.169 11.809 0.0010 2.2175 -1.5205 - 22MET CB 355 9.833 5.184 11.693 -0.1402 -0.3061 0.0155 - 22MET HB1 356 9.858 5.256 11.612 0.1134 0.1681 0.5190 - 22MET HB2 357 9.759 5.118 11.643 0.7296 -1.9370 0.8526 - 22MET CG 358 9.766 5.251 11.812 -0.0722 0.0344 -0.1300 - 22MET HG1 359 9.762 5.192 11.907 0.3808 0.6196 0.2589 - 22MET HG2 360 9.657 5.249 11.787 -0.2267 -2.1471 0.7408 - 22MET SD 361 9.801 5.427 11.836 0.6227 -0.1425 0.1766 - 22MET CE 362 9.980 5.443 11.810 0.6264 -0.1875 0.2160 - 22MET HE1 363 10.009 5.546 11.838 0.4346 -0.4604 1.4427 - 22MET HE2 364 10.041 5.375 11.874 0.3540 -1.2481 -0.6422 - 22MET HE3 365 10.009 5.423 11.705 -0.1089 0.8548 -0.1841 - 22MET C 366 9.932 4.970 11.773 0.7468 0.1595 0.4751 - 22MET O 367 9.853 4.935 11.860 -0.0799 0.0515 -0.3208 - 23VAL N 368 10.004 4.872 11.715 -0.1014 -0.2141 0.0695 - 23VAL HN 369 10.065 4.887 11.637 1.7579 -0.1159 1.5026 - 23VAL CA 370 9.993 4.737 11.759 0.1637 -0.2618 -0.0007 - 23VAL HA 371 9.889 4.711 11.757 0.2629 -0.6340 -0.5631 - 23VAL CB 372 10.062 4.638 11.669 -0.1681 -0.0322 -0.5094 - 23VAL HB 373 10.027 4.672 11.569 -0.9560 -1.3761 -0.6802 - 23VAL CG1 374 10.215 4.650 11.657 -0.0875 -0.4131 0.0900 - 23VAL HG11 375 10.257 4.615 11.754 0.0029 -3.2669 -0.9728 - 23VAL HG12 376 10.255 4.753 11.645 2.2445 -1.0416 2.2304 - 23VAL HG13 377 10.252 4.598 11.567 0.1584 -0.1931 0.0699 - 23VAL CG2 378 10.014 4.494 11.691 -0.1707 0.0264 -0.1177 - 23VAL HG21 379 9.903 4.484 11.683 -0.2839 0.0093 1.3585 - 23VAL HG22 380 10.054 4.454 11.786 0.8908 -0.4017 -0.7448 - 23VAL HG23 381 10.061 4.426 11.617 2.1349 1.0564 0.4116 - 23VAL C 382 10.033 4.712 11.900 0.5389 -0.1672 -0.0962 - 23VAL O 383 10.132 4.767 11.947 0.3121 0.0417 0.1363 - 24ASN N 384 9.963 4.624 11.974 0.2188 0.5542 0.4583 - 24ASN HN 385 9.879 4.582 11.942 0.7414 -0.8713 0.9585 - 24ASN CA 386 10.019 4.581 12.098 0.2925 -0.0157 0.2242 - 24ASN HA 387 10.126 4.597 12.103 0.2569 0.6416 -1.3690 - 24ASN CB 388 9.945 4.653 12.212 0.0823 0.4319 -0.2078 - 24ASN HB1 389 9.936 4.605 12.312 2.2715 0.7177 0.1281 - 24ASN HB2 390 9.845 4.685 12.175 0.6606 2.7162 0.1905 - 24ASN CG 391 10.029 4.778 12.229 -0.1350 0.4277 0.8876 - 24ASN OD1 392 10.127 4.776 12.303 0.6480 0.4237 -0.1349 - 24ASN ND2 393 9.988 4.896 12.175 -0.3807 -0.4221 -0.7686 - 24ASN HD21 394 10.054 4.971 12.168 -0.7733 -0.2582 -2.9751 - 24ASN HD22 395 9.903 4.893 12.123 -2.0049 -3.3421 2.0416 - 24ASN C 396 10.002 4.435 12.123 -0.5116 0.1175 0.4688 - 24ASN O 397 9.921 4.373 12.055 0.2591 0.0946 -0.4389 - 25LEU N 398 10.076 4.379 12.220 0.6331 0.1782 -0.3641 - 25LEU HN 399 10.149 4.425 12.270 -1.0646 0.2224 2.0910 - 25LEU CA 400 10.072 4.237 12.240 -0.0613 0.2261 -0.1804 - 25LEU HA 401 10.078 4.172 12.154 3.2390 -1.0396 1.0064 - 25LEU CB 402 10.196 4.186 12.315 -0.2807 0.2348 0.1896 - 25LEU HB1 403 10.255 4.120 12.248 -0.3338 -1.1546 1.4969 - 25LEU HB2 404 10.181 4.131 12.410 -0.1553 0.3993 0.3048 - 25LEU CG 405 10.295 4.297 12.355 0.1025 -0.0490 0.0244 - 25LEU HG 406 10.234 4.377 12.401 -0.6845 0.2661 -1.5756 - 25LEU CD1 407 10.387 4.241 12.466 0.1596 0.3303 0.1655 - 25LEU HD11 408 10.444 4.153 12.430 -0.3276 -0.1703 0.6235 - 25LEU HD12 409 10.464 4.317 12.493 0.8627 -0.5370 0.5932 - 25LEU HD13 410 10.341 4.224 12.565 -1.3219 0.0997 -0.5644 - 25LEU CD2 411 10.376 4.347 12.235 -0.3601 -0.2161 -0.3537 - 25LEU HD21 412 10.431 4.440 12.260 1.9392 -1.1310 -1.9065 - 25LEU HD22 413 10.313 4.373 12.148 -3.0644 -3.1305 0.7416 - 25LEU HD23 414 10.456 4.275 12.205 0.0230 0.2100 -0.3848 - 25LEU C 415 9.948 4.200 12.315 0.1009 -0.1388 -0.0830 - 25LEU O 416 9.885 4.101 12.279 -0.0547 -0.1892 0.3470 - 26LEU N 417 9.900 4.286 12.407 -0.0883 -0.1115 -0.2046 - 26LEU HN 418 9.961 4.350 12.453 0.2994 0.6671 -1.7691 - 26LEU CA 419 9.773 4.259 12.467 0.0407 -0.1695 0.0443 - 26LEU HA 420 9.756 4.152 12.467 -1.2298 0.0221 1.5146 - 26LEU CB 421 9.774 4.315 12.610 -0.3312 0.4537 -0.1933 - 26LEU HB1 422 9.878 4.327 12.648 -0.7163 0.8320 0.7571 - 26LEU HB2 423 9.726 4.415 12.619 -0.3504 0.6815 -2.6794 - 26LEU CG 424 9.710 4.215 12.708 -0.1121 0.3376 -0.1788 - 26LEU HG 425 9.774 4.124 12.702 0.0995 0.5619 -1.4575 - 26LEU CD1 426 9.714 4.259 12.855 0.2290 -0.5856 0.0839 - 26LEU HD11 427 9.820 4.285 12.880 0.1865 -0.4772 0.1387 - 26LEU HD12 428 9.680 4.177 12.922 -0.0220 0.2868 1.0188 - 26LEU HD13 429 9.649 4.347 12.873 0.8083 -0.1117 -0.0864 - 26LEU CD2 430 9.568 4.171 12.671 -0.0215 0.0150 -0.1782 - 26LEU HD21 431 9.496 4.257 12.673 0.1933 0.2474 -1.8390 - 26LEU HD22 432 9.532 4.091 12.738 -2.5609 1.9218 0.7930 - 26LEU HD23 433 9.564 4.121 12.572 0.4520 -0.1364 -0.1256 - 26LEU C 434 9.658 4.308 12.385 -0.1049 -0.3366 0.1451 - 26LEU O 435 9.553 4.345 12.438 0.0417 0.4013 -0.0790 - 27GLN N 436 9.675 4.312 12.252 -0.2228 -0.7722 0.1141 - 27GLN HN 437 9.766 4.325 12.215 -0.8243 -0.9006 -1.4365 - 27GLN CA 438 9.565 4.316 12.160 0.1860 -0.3189 -0.3334 - 27GLN HA 439 9.471 4.314 12.212 -0.3882 1.4594 -1.3105 - 27GLN CB 440 9.582 4.454 12.094 0.0552 -0.1590 -0.0500 - 27GLN HB1 441 9.531 4.448 11.995 -1.5969 -0.5291 0.8125 - 27GLN HB2 442 9.687 4.471 12.063 -0.5808 1.8254 -1.1236 - 27GLN CG 443 9.524 4.562 12.185 -0.1575 -0.3487 0.0308 - 27GLN HG1 444 9.589 4.559 12.274 -2.0759 1.5348 1.4928 - 27GLN HG2 445 9.535 4.662 12.138 -1.2722 -0.5094 -0.5799 - 27GLN CD 446 9.378 4.554 12.226 -0.2350 0.2504 -0.1151 - 27GLN OE1 447 9.277 4.586 12.162 -0.5639 -0.5066 0.0276 - 27GLN NE2 448 9.359 4.521 12.357 0.1052 0.2933 -0.0576 - 27GLN HE21 449 9.439 4.483 12.403 -0.8023 0.6190 1.7825 - 27GLN HE22 450 9.263 4.528 12.385 -0.3061 -0.4318 -1.2825 - 27GLN C 451 9.554 4.200 12.067 0.1739 -0.4353 -0.1989 - 27GLN O 452 9.463 4.193 11.983 -0.0458 0.1254 -0.0075 - 28SER N 453 9.647 4.104 12.079 0.4001 -0.1641 0.2019 - 28SER HN 454 9.712 4.105 12.155 1.2148 1.1871 -0.5010 - 28SER CA 455 9.632 3.982 12.006 0.1077 -0.0289 0.0354 - 28SER HA 456 9.594 4.001 11.907 -0.3002 0.3724 0.2721 - 28SER CB 457 9.770 3.918 11.982 0.1146 -0.0708 0.1647 - 28SER HB1 458 9.820 3.992 11.916 -1.4907 -0.1381 -1.1446 - 28SER HB2 459 9.821 3.909 12.080 2.4851 0.4309 -1.0350 - 28SER OG 460 9.763 3.788 11.925 -0.6832 0.0256 0.0340 - 28SER HG1 461 9.694 3.784 11.859 0.3554 -0.9702 -1.0114 - 28SER C 462 9.536 3.896 12.081 -0.1988 0.1753 -0.1244 - 28SER O 463 9.507 3.902 12.200 -0.8523 0.2545 -0.2879 - 29SER N 464 9.470 3.808 12.002 0.3203 -0.4107 0.0958 - 29SER HN 465 9.485 3.792 11.905 -1.7125 0.0948 -0.3004 - 29SER CA 466 9.388 3.708 12.063 0.1675 -0.5928 -0.3982 - 29SER HA 467 9.315 3.754 12.128 2.6424 0.4530 1.6473 - 29SER CB 468 9.315 3.630 11.952 -0.3195 -0.2619 -0.3126 - 29SER HB1 469 9.279 3.704 11.877 0.4313 -0.0029 -0.4225 - 29SER HB2 470 9.384 3.552 11.915 1.5871 1.3360 -0.1739 - 29SER OG 471 9.201 3.570 12.012 -0.0654 0.1626 0.6088 - 29SER HG1 472 9.143 3.646 12.015 -2.4911 -1.7359 1.2103 - 29SER C 473 9.469 3.612 12.143 0.0186 -0.4626 -0.0942 - 29SER O 474 9.421 3.545 12.234 0.5535 -0.5750 0.1126 - 30ALA N 475 9.598 3.595 12.107 0.2052 0.3920 0.1806 - 30ALA HN 476 9.639 3.629 12.022 -0.9587 0.5328 -0.3379 - 30ALA CA 477 9.687 3.519 12.189 0.1609 0.0579 -0.0763 - 30ALA HA 478 9.652 3.418 12.178 -0.5163 0.1848 0.8729 - 30ALA CB 479 9.826 3.531 12.124 0.3615 0.1865 0.3778 - 30ALA HB1 480 9.832 3.491 12.020 -2.1128 0.8727 -0.0541 - 30ALA HB2 481 9.861 3.636 12.130 -0.0369 0.2554 1.5445 - 30ALA HB3 482 9.903 3.474 12.180 1.7821 1.7466 -0.0185 - 30ALA C 483 9.698 3.550 12.334 0.2138 0.3169 -0.1286 - 30ALA O 484 9.692 3.463 12.421 -0.4032 0.4258 -0.0644 - 31TRP N 485 9.716 3.678 12.372 0.1830 0.2355 0.1505 - 31TRP HN 486 9.715 3.741 12.295 -1.7017 -0.6526 -0.5546 - 31TRP CA 487 9.724 3.721 12.508 0.2698 0.1759 0.1696 - 31TRP HA 488 9.807 3.669 12.555 0.5323 0.4261 -0.0208 - 31TRP CB 489 9.755 3.871 12.525 0.1688 0.1867 0.2375 - 31TRP HB1 490 9.763 3.911 12.421 0.7210 0.0469 0.2325 - 31TRP HB2 491 9.678 3.927 12.582 0.8468 1.0707 0.2838 - 31TRP CG 492 9.876 3.897 12.607 0.4725 -0.0127 -0.1422 - 31TRP CD1 493 9.998 3.921 12.549 0.0985 0.6323 -0.6458 - 31TRP HD1 494 10.002 3.943 12.444 1.0562 -4.4285 -1.6770 - 31TRP NE1 495 10.099 3.929 12.642 -0.1786 -0.1777 -0.2646 - 31TRP HE1 496 10.191 3.955 12.625 -1.0264 1.7579 -1.9037 - 31TRP CE2 497 10.042 3.905 12.764 -0.3143 0.3465 -0.2326 - 31TRP CD2 498 9.906 3.889 12.747 -0.2730 -0.2869 -0.0004 - 31TRP CE3 499 9.823 3.869 12.853 0.1801 -0.2402 0.3676 - 31TRP HE3 500 9.715 3.865 12.843 0.2110 -0.6907 0.2607 - 31TRP CZ3 501 9.878 3.886 12.978 0.1164 0.3418 0.3188 - 31TRP HZ3 502 9.812 3.879 13.063 1.3056 0.7160 1.2727 - 31TRP CZ2 503 10.096 3.925 12.887 -0.0251 0.1141 -0.3144 - 31TRP HZ2 504 10.204 3.932 12.896 0.1393 -1.6948 -0.7718 - 31TRP CH2 505 10.011 3.915 12.995 0.3180 -0.3103 -0.1026 - 31TRP HH2 506 10.051 3.927 13.095 -2.3325 -0.9524 1.0524 - 31TRP C 507 9.600 3.689 12.585 0.1884 -0.7152 -0.3407 - 31TRP O 508 9.596 3.643 12.698 0.1418 -0.1597 -0.1077 - 32GLU N 509 9.490 3.721 12.515 -0.0783 -0.5660 0.1548 - 32GLU HN 510 9.488 3.755 12.421 2.3198 -2.0952 -0.4522 - 32GLU CA 511 9.359 3.693 12.566 -0.1610 -0.1332 0.1792 - 32GLU HA 512 9.343 3.739 12.663 0.8171 1.4703 -0.4205 - 32GLU CB 513 9.254 3.752 12.472 0.3450 -0.0050 -0.2957 - 32GLU HB1 514 9.245 3.697 12.376 -0.6854 0.6842 -0.5967 - 32GLU HB2 515 9.294 3.852 12.444 0.8598 0.1058 0.8327 - 32GLU CG 516 9.128 3.796 12.548 0.1583 -0.7900 -0.1393 - 32GLU HG1 517 9.146 3.823 12.654 1.3746 0.2068 -0.5928 - 32GLU HG2 518 9.086 3.889 12.504 1.5142 -0.3880 -0.6052 - 32GLU CD 519 9.019 3.691 12.551 -0.1803 -0.4482 -0.2585 - 32GLU OE1 520 9.038 3.587 12.483 -0.2692 -0.4036 -0.3593 - 32GLU OE2 521 8.917 3.712 12.622 -0.2318 0.0676 -0.5048 - 32GLU C 522 9.337 3.547 12.591 0.0522 -0.1880 0.0698 - 32GLU O 523 9.287 3.501 12.693 0.4006 0.2691 0.4467 - 33LYS N 524 9.381 3.456 12.502 0.3644 0.3389 -0.3144 - 33LYS HN 525 9.434 3.487 12.424 -0.8613 -0.4169 -1.4387 - 33LYS CA 526 9.375 3.319 12.541 -0.2092 0.3335 -0.4190 - 33LYS HA 527 9.273 3.294 12.566 -0.6764 2.1714 -0.4612 - 33LYS CB 528 9.414 3.226 12.424 -0.1595 -0.3801 0.1608 - 33LYS HB1 529 9.430 3.119 12.450 2.1833 -0.0933 -0.0484 - 33LYS HB2 530 9.511 3.266 12.387 0.0055 0.6686 1.7474 - 33LYS CG 531 9.314 3.230 12.308 0.1512 0.0373 -0.1053 - 33LYS HG1 532 9.357 3.173 12.224 1.9279 0.5804 0.4266 - 33LYS HG2 533 9.313 3.336 12.273 -0.7053 0.2072 0.4428 - 33LYS CD 534 9.172 3.183 12.336 0.1895 0.0526 0.1382 - 33LYS HD1 535 9.175 3.096 12.405 -0.9161 0.2633 0.4598 - 33LYS HD2 536 9.126 3.158 12.238 -0.5085 0.1411 0.4373 - 33LYS CE 537 9.078 3.288 12.396 0.3163 0.4794 -0.4274 - 33LYS HE1 538 9.128 3.347 12.476 0.1607 0.4914 -0.3392 - 33LYS HE2 539 9.050 3.367 12.323 1.9716 1.2948 -0.1885 - 33LYS NZ 540 8.946 3.239 12.440 0.5174 0.7686 0.5087 - 33LYS HZ1 541 8.905 3.322 12.487 0.9263 0.7154 0.9487 - 33LYS HZ2 542 8.962 3.170 12.516 0.8372 -1.5271 -1.6124 - 33LYS HZ3 543 8.884 3.207 12.363 -0.0316 -1.1303 1.7412 - 33LYS C 544 9.461 3.274 12.654 -0.5936 0.4267 -0.0883 - 33LYS O 545 9.424 3.182 12.727 1.0333 -0.2609 -0.1129 - 34VAL N 546 9.580 3.334 12.674 -0.1572 -0.4220 -0.1156 - 34VAL HN 547 9.609 3.388 12.596 0.0664 -1.2589 -0.6206 - 34VAL CA 548 9.664 3.321 12.789 -0.1883 0.0288 -0.0484 - 34VAL HA 549 9.702 3.222 12.807 -2.7102 -0.7239 1.2602 - 34VAL CB 550 9.787 3.406 12.778 0.0245 -0.2853 -0.1066 - 34VAL HB 551 9.772 3.506 12.732 -0.5551 0.0280 0.7472 - 34VAL CG1 552 9.883 3.343 12.677 0.6306 0.2123 0.1506 - 34VAL HG11 553 9.985 3.386 12.663 1.4858 -1.4469 1.3442 - 34VAL HG12 554 9.837 3.359 12.577 0.2302 2.8638 0.7587 - 34VAL HG13 555 9.893 3.233 12.689 -2.1077 -0.2734 -1.9210 - 34VAL CG2 556 9.864 3.430 12.909 0.3024 0.0334 -0.3333 - 34VAL HG21 557 9.803 3.475 12.990 -1.2451 0.6181 -1.8119 - 34VAL HG22 558 9.955 3.491 12.891 0.5910 -0.0151 0.9255 - 34VAL HG23 559 9.901 3.335 12.954 -2.1224 -1.4367 -1.4188 - 34VAL C 560 9.587 3.366 12.909 0.1070 0.1170 0.1091 - 34VAL O 561 9.584 3.297 13.011 -0.2127 -0.0340 -0.0034 - 35LYS N 562 9.517 3.481 12.907 -0.6392 -0.3351 0.1601 - 35LYS HN 563 9.510 3.523 12.817 1.0897 -0.4723 -0.0410 - 35LYS CA 564 9.465 3.545 13.024 -0.0955 -0.4223 0.4472 - 35LYS HA 565 9.487 3.485 13.111 1.4482 0.0166 0.3716 - 35LYS CB 566 9.531 3.684 13.028 -0.1909 -0.3778 0.3080 - 35LYS HB1 567 9.490 3.728 12.935 -2.0676 1.3037 1.9370 - 35LYS HB2 568 9.642 3.680 13.016 0.1029 -0.2110 2.7131 - 35LYS CG 569 9.486 3.785 13.133 -0.5902 0.1169 -0.3438 - 35LYS HG1 570 9.375 3.790 13.123 -0.8588 -2.0109 1.3446 - 35LYS HG2 571 9.529 3.886 13.113 2.1440 -0.6755 1.5560 - 35LYS CD 572 9.524 3.742 13.275 -0.8849 0.1159 -0.2687 - 35LYS HD1 573 9.630 3.734 13.308 -0.5897 1.6349 -0.8306 - 35LYS HD2 574 9.474 3.646 13.302 -1.7916 0.3516 -1.0912 - 35LYS CE 575 9.454 3.844 13.365 -0.0351 0.4135 0.0602 - 35LYS HE1 576 9.364 3.886 13.315 -0.5150 0.4394 0.9605 - 35LYS HE2 577 9.422 3.807 13.465 1.2957 3.1222 1.4761 - 35LYS NZ 578 9.542 3.958 13.398 -0.1040 0.4148 0.2456 - 35LYS HZ1 579 9.488 4.037 13.439 2.7452 1.0971 2.6988 - 35LYS HZ2 580 9.596 3.990 13.316 3.0334 -0.4485 1.9704 - 35LYS HZ3 581 9.611 3.916 13.464 -0.0114 0.1596 -0.0047 - 35LYS C 582 9.317 3.551 13.008 0.0081 0.1655 -0.3739 - 35LYS O 583 9.268 3.635 12.933 0.0685 0.0424 -0.5468 - 36SER N 584 9.250 3.456 13.077 0.7608 -0.1709 -0.1042 - 36SER HN 585 9.291 3.397 13.145 -2.8291 -2.6441 -0.0985 - 36SER CA 586 9.121 3.409 13.038 0.3580 0.4292 0.5099 - 36SER HA 587 9.079 3.457 12.951 -0.7956 -2.5690 -0.6079 - 36SER CB 588 9.142 3.258 13.017 -0.0568 0.5061 -0.4470 - 36SER HB1 589 9.227 3.239 12.948 0.0550 2.1802 -0.7568 - 36SER HB2 590 9.161 3.196 13.107 0.0699 0.9916 -0.1340 - 36SER OG 591 9.029 3.198 12.955 -0.3094 0.2859 0.2263 - 36SER HG1 592 9.003 3.262 12.888 0.0470 -0.7233 -0.8698 - 36SER C 593 9.020 3.427 13.147 -0.1521 0.2880 0.0620 - 36SER O 594 8.906 3.384 13.135 -0.2029 0.4169 -0.0220 - 37ASP N 595 9.043 3.510 13.250 -0.1432 0.5664 -0.1671 - 37ASP HN 596 9.127 3.563 13.255 -0.4776 1.1364 -0.4852 - 37ASP CA 597 8.952 3.555 13.351 -0.0203 0.0145 0.1953 - 37ASP HA 598 8.874 3.481 13.365 0.8553 -1.0810 -0.6901 - 37ASP CB 599 9.024 3.595 13.480 0.4412 -0.3249 0.0448 - 37ASP HB1 600 8.963 3.673 13.530 0.2522 -0.6924 0.3912 - 37ASP HB2 601 9.016 3.496 13.531 5.1643 -0.0121 1.5128 - 37ASP CG 602 9.166 3.644 13.456 0.2061 0.5563 0.4276 - 37ASP OD1 603 9.184 3.696 13.342 -0.0123 0.0736 0.1681 - 37ASP OD2 604 9.249 3.642 13.551 0.2063 0.2879 0.4201 - 37ASP C 605 8.868 3.667 13.298 -0.3223 -0.5433 -0.5013 - 37ASP O 606 8.756 3.690 13.344 0.2476 0.2738 0.4893 - 38TRP N 607 8.917 3.741 13.197 0.7288 0.0177 0.4193 - 38TRP HN 608 9.014 3.732 13.177 0.5039 -0.0636 -0.6439 - 38TRP CA 609 8.842 3.844 13.132 0.4984 -0.3202 0.1466 - 38TRP HA 610 8.749 3.854 13.186 1.1232 1.4745 0.9146 - 38TRP CB 611 8.919 3.977 13.124 0.2403 -0.1827 0.0050 - 38TRP HB1 612 8.856 4.042 13.058 0.4693 1.0216 0.9806 - 38TRP HB2 613 8.922 4.034 13.219 0.6237 -0.2066 0.0063 - 38TRP CG 614 9.058 3.973 13.071 0.3830 -0.7501 0.4501 - 38TRP CD1 615 9.110 3.888 12.977 0.2781 -0.7285 0.3659 - 38TRP HD1 616 9.069 3.790 12.958 -0.7372 0.1008 -1.7529 - 38TRP NE1 617 9.239 3.922 12.945 0.1608 -0.0906 0.5333 - 38TRP HE1 618 9.289 3.843 12.917 1.6272 0.6759 1.0113 - 38TRP CE2 619 9.270 4.034 13.018 0.3273 -0.2631 0.7259 - 38TRP CD2 620 9.162 4.067 13.099 0.0546 -0.3697 0.4083 - 38TRP CE3 621 9.164 4.183 13.170 -0.1508 -0.4098 0.4830 - 38TRP HE3 622 9.079 4.217 13.226 0.1021 0.7192 0.1710 - 38TRP CZ3 623 9.274 4.265 13.161 -0.3167 -0.1199 1.0813 - 38TRP HZ3 624 9.277 4.361 13.211 -0.6734 -0.4560 1.7457 - 38TRP CZ2 625 9.381 4.111 13.014 -0.1627 0.4157 0.1897 - 38TRP HZ2 626 9.466 4.088 12.951 -1.6767 0.8994 -2.0632 - 38TRP CH2 627 9.381 4.230 13.082 -0.6319 0.2412 0.4926 - 38TRP HH2 628 9.471 4.290 13.087 0.4241 -1.3379 0.5810 - 38TRP C 629 8.794 3.783 13.005 -0.2060 -0.0983 0.3000 - 38TRP O 630 8.822 3.668 12.971 0.2852 0.1645 -0.1821 - 39ASN N 631 8.710 3.855 12.929 0.3596 0.0634 -0.1752 - 39ASN HN 632 8.661 3.939 12.950 -1.2701 -1.1432 0.8028 - 39ASN CA 633 8.666 3.791 12.809 0.2691 0.1493 -0.1848 - 39ASN HA 634 8.740 3.727 12.764 -2.1426 -2.0606 -1.0591 - 39ASN CB 635 8.547 3.697 12.834 -0.2666 0.8547 -0.0911 - 39ASN HB1 636 8.451 3.744 12.862 0.3944 0.8783 2.1404 - 39ASN HB2 637 8.584 3.636 12.920 1.9457 4.2835 1.3856 - 39ASN CG 638 8.526 3.589 12.728 0.5515 0.0770 0.5424 - 39ASN OD1 639 8.569 3.603 12.613 -0.1728 0.2018 0.2856 - 39ASN ND2 640 8.475 3.470 12.767 1.1479 -0.3572 0.0176 - 39ASN HD21 641 8.450 3.451 12.862 1.2268 -1.3134 -0.1484 - 39ASN HD22 642 8.443 3.405 12.698 1.4831 -1.4020 0.8407 - 39ASN C 643 8.644 3.900 12.710 -0.8575 0.0693 -0.0279 - 39ASN O 644 8.602 4.013 12.735 -0.1275 0.2968 0.2061 - 40HIS N 645 8.685 3.880 12.584 -0.5980 -0.2322 0.1035 - 40HIS HN 646 8.723 3.791 12.561 -1.7836 -0.8941 0.7121 - 40HIS CA 647 8.684 3.976 12.477 0.2160 -0.1892 0.1319 - 40HIS HA 648 8.704 4.073 12.519 1.6506 -0.0911 -0.7651 - 40HIS CB 649 8.776 3.944 12.358 0.2622 -0.0659 0.1344 - 40HIS HB1 650 8.775 4.026 12.283 -0.5169 -0.0190 0.1923 - 40HIS HB2 651 8.878 3.938 12.401 0.4985 -0.5341 -0.5033 - 40HIS ND1 652 8.661 3.771 12.211 0.1609 0.1673 -0.1240 - 40HIS CG 653 8.769 3.812 12.287 0.0126 -0.1085 0.2346 - 40HIS CE1 654 8.702 3.663 12.148 0.0663 0.2046 -0.2629 - 40HIS HE1 655 8.646 3.581 12.103 0.4417 -0.6121 0.7485 - 40HIS NE2 656 8.831 3.629 12.178 -0.1725 -0.4133 0.0698 - 40HIS HE2 657 8.888 3.555 12.142 0.0974 -0.5652 0.8263 - 40HIS CD2 658 8.872 3.725 12.268 -0.1938 -0.2978 -0.0454 - 40HIS HD2 659 8.973 3.738 12.307 -0.4307 -1.2978 0.8779 - 40HIS C 660 8.547 3.994 12.422 -0.3374 -0.3612 1.4525 - 40HIS O 661 8.471 3.899 12.401 0.2184 -0.5427 0.2848 - 41GLU N 662 8.505 4.120 12.405 0.2954 -0.3098 0.2991 - 41GLU HN 663 8.551 4.187 12.463 0.5546 -0.0856 -0.1693 - 41GLU CA 664 8.423 4.176 12.302 0.1851 0.0496 0.5687 - 41GLU HA 665 8.357 4.097 12.270 -0.0914 0.1491 0.9007 - 41GLU CB 666 8.355 4.301 12.361 0.3117 0.3449 0.0790 - 41GLU HB1 667 8.305 4.368 12.288 0.8830 -1.3420 -1.9112 - 41GLU HB2 668 8.420 4.363 12.426 -1.3481 1.9495 0.2031 - 41GLU CG 669 8.250 4.243 12.455 0.4563 -0.1784 -0.0826 - 41GLU HG1 670 8.288 4.190 12.545 -1.3236 -2.0115 -0.3812 - 41GLU HG2 671 8.203 4.330 12.506 -0.4048 -0.3184 -0.6318 - 41GLU CD 672 8.152 4.148 12.387 0.6738 -0.5124 0.0742 - 41GLU OE1 673 8.081 4.192 12.292 0.6572 0.1861 0.3920 - 41GLU OE2 674 8.145 4.027 12.420 0.2081 -0.5429 -0.1395 - 41GLU C 675 8.517 4.214 12.192 -0.5702 0.2698 -0.0096 - 41GLU O 676 8.639 4.217 12.207 -0.5884 -0.1740 0.2131 - 42ARG N 677 8.468 4.244 12.070 0.0194 0.0438 -0.3004 - 42ARG HN 678 8.373 4.219 12.055 -0.3000 1.7708 -1.2156 - 42ARG CA 679 8.554 4.282 11.962 -0.0846 0.4541 -0.2389 - 42ARG HA 680 8.647 4.319 12.002 1.2066 0.1244 -2.9401 - 42ARG CB 681 8.600 4.164 11.875 -0.2454 0.2690 -0.0792 - 42ARG HB1 682 8.626 4.095 11.958 0.4266 -0.4305 -0.8727 - 42ARG HB2 683 8.701 4.180 11.831 -0.7393 2.4932 -0.4216 - 42ARG CG 684 8.492 4.100 11.788 0.1983 0.0914 -0.4873 - 42ARG HG1 685 8.391 4.113 11.831 -0.2254 -0.4323 -1.3127 - 42ARG HG2 686 8.500 4.149 11.688 0.1170 1.0372 -0.0282 - 42ARG CD 687 8.517 3.950 11.769 -0.0683 -0.0182 -0.0053 - 42ARG HD1 688 8.618 3.935 11.724 0.3746 0.8140 0.7297 - 42ARG HD2 689 8.509 3.894 11.864 -0.3506 2.4456 1.4406 - 42ARG NE 690 8.407 3.901 11.682 -0.2199 0.1037 0.1234 - 42ARG HE 691 8.354 3.973 11.638 0.9381 0.9578 0.1323 - 42ARG CZ 692 8.348 3.779 11.704 -0.0785 0.1123 0.5624 - 42ARG NH1 693 8.409 3.677 11.770 0.4943 0.0226 -0.1202 - 42ARG HH11 694 8.507 3.692 11.785 0.1843 0.4431 1.4469 - 42ARG HH12 695 8.363 3.589 11.784 -0.1268 0.5079 0.8569 - 42ARG NH2 696 8.216 3.763 11.675 0.0366 -0.2424 0.2420 - 42ARG HH21 697 8.173 3.676 11.700 -2.1539 0.3438 -1.4086 - 42ARG HH22 698 8.168 3.840 11.633 -1.4491 -0.3946 1.6410 - 42ARG C 699 8.499 4.385 11.869 -0.4626 0.4492 -0.0152 - 42ARG O 700 8.379 4.391 11.843 -0.4871 0.1130 -0.0021 - 43LEU N 701 8.585 4.474 11.815 -0.0136 -0.1209 -0.2429 - 43LEU HN 702 8.680 4.455 11.839 0.0055 -3.3117 -2.6727 - 43LEU CA 703 8.552 4.563 11.709 -0.2182 0.2573 0.1472 - 43LEU HA 704 8.453 4.539 11.675 -0.4152 -1.0205 1.6087 - 43LEU CB 705 8.553 4.707 11.764 0.5726 0.3244 -0.0304 - 43LEU HB1 706 8.647 4.714 11.822 0.3337 -1.2540 0.5630 - 43LEU HB2 707 8.556 4.777 11.677 -0.6653 -1.6548 -1.6705 - 43LEU CG 708 8.426 4.740 11.843 0.2149 0.1254 -0.5167 - 43LEU HG 709 8.414 4.668 11.926 -0.4398 1.4647 0.5641 - 43LEU CD1 710 8.437 4.881 11.905 -0.2042 -0.4029 0.7695 - 43LEU HD11 711 8.427 4.959 11.827 -1.2469 -1.0967 0.2161 - 43LEU HD12 712 8.355 4.885 11.979 -2.1856 -0.5845 -1.3966 - 43LEU HD13 713 8.536 4.894 11.954 -0.3750 1.8915 0.5003 - 43LEU CD2 714 8.297 4.738 11.759 -0.1234 0.4829 -0.0085 - 43LEU HD21 715 8.217 4.794 11.811 1.4028 1.8595 0.8582 - 43LEU HD22 716 8.263 4.634 11.739 -1.5667 1.2962 -1.7910 - 43LEU HD23 717 8.303 4.790 11.660 0.2311 2.2333 0.9286 - 43LEU C 718 8.643 4.552 11.591 0.0245 0.0849 0.3582 - 43LEU O 719 8.766 4.555 11.602 0.1056 -0.3458 -0.4138 - 44GLY N 720 8.577 4.540 11.474 0.2636 0.1340 0.2128 - 44GLY HN 721 8.481 4.514 11.470 -0.4882 2.8690 0.0247 - 44GLY CA 722 8.628 4.596 11.353 0.0179 0.3652 0.2201 - 44GLY HA1 723 8.651 4.524 11.275 1.9800 -0.6010 1.7003 - 44GLY HA2 724 8.710 4.667 11.356 0.5435 -0.2205 -0.0044 - 44GLY C 725 8.513 4.673 11.299 -0.0740 0.2090 0.1971 - 44GLY O 726 8.401 4.625 11.283 0.4408 -0.8398 -0.2910 - 45VAL N 727 8.526 4.802 11.263 0.1559 0.1089 -0.0815 - 45VAL HN 728 8.613 4.844 11.287 0.3369 0.5826 -1.5627 - 45VAL CA 729 8.424 4.895 11.225 0.1891 0.2509 0.1850 - 45VAL HA 730 8.329 4.844 11.229 0.8271 -0.8084 1.4788 - 45VAL CB 731 8.422 5.010 11.321 -0.0397 -0.0571 0.5532 - 45VAL HB 732 8.330 5.064 11.291 0.6452 0.5780 -0.3891 - 45VAL CG1 733 8.402 4.961 11.465 -0.3807 -0.1202 0.4890 - 45VAL HG11 734 8.384 5.051 11.527 0.9382 -0.5816 1.5751 - 45VAL HG12 735 8.482 4.899 11.512 0.6236 0.8941 0.1030 - 45VAL HG13 736 8.311 4.898 11.457 0.3522 -0.9898 -0.8853 - 45VAL CG2 737 8.534 5.113 11.301 -0.2334 0.0513 0.0403 - 45VAL HG21 738 8.544 5.168 11.205 -1.4993 1.2445 0.5875 - 45VAL HG22 739 8.632 5.071 11.332 -0.4047 0.1967 0.7752 - 45VAL HG23 740 8.528 5.188 11.383 1.0400 -0.6400 0.7736 - 45VAL C 741 8.433 4.948 11.086 0.6110 0.3406 0.2434 - 45VAL O 742 8.355 5.035 11.049 0.0537 -0.4460 -0.4092 - 46TYR N 743 8.524 4.888 11.008 0.6331 0.5040 0.1402 - 46TYR HN 744 8.586 4.822 11.049 -0.2916 -0.5192 -0.1237 - 46TYR CA 745 8.545 4.902 10.867 0.3074 -0.0873 0.0369 - 46TYR HA 746 8.604 4.817 10.835 0.8219 -0.2322 1.4023 - 46TYR CB 747 8.622 5.025 10.817 -0.2201 -0.0059 -0.5884 - 46TYR HB1 748 8.718 5.016 10.872 0.7043 0.2489 -2.1453 - 46TYR HB2 749 8.656 5.027 10.712 -0.7409 -1.0700 -0.7822 - 46TYR CG 750 8.569 5.162 10.846 0.1487 -0.0332 0.2272 - 46TYR CD1 751 8.439 5.198 10.821 0.1390 -0.3597 -0.2440 - 46TYR HD1 752 8.359 5.128 10.803 0.0004 0.3203 -2.2241 - 46TYR CE1 753 8.411 5.333 10.822 0.4267 -0.3012 0.5744 - 46TYR HE1 754 8.309 5.364 10.805 0.5964 -0.3885 -0.6267 - 46TYR CZ 755 8.509 5.427 10.843 0.3628 -0.1330 0.1190 - 46TYR OH 756 8.471 5.561 10.822 0.0339 -0.1526 0.5889 - 46TYR HH 757 8.552 5.612 10.831 0.0402 -0.0528 -0.1453 - 46TYR CD2 758 8.667 5.256 10.865 -0.1915 0.1706 0.9569 - 46TYR HD2 759 8.767 5.220 10.883 0.0687 -0.1151 -1.0252 - 46TYR CE2 760 8.640 5.391 10.863 0.6234 0.3070 -0.8206 - 46TYR HE2 761 8.720 5.464 10.867 1.0021 -0.2515 1.3523 - 46TYR C 762 8.427 4.891 10.775 -0.1897 0.0308 0.6625 - 46TYR O 763 8.315 4.868 10.820 -0.1980 -0.5606 0.3369 - 47GLU N 764 8.433 4.910 10.642 -0.2884 -0.7565 0.5472 - 47GLU HN 765 8.519 4.930 10.596 -1.9737 1.5210 -1.6180 - 47GLU CA 766 8.321 4.925 10.555 -0.2226 0.5390 0.6870 - 47GLU HA 767 8.236 4.962 10.612 -0.7729 -0.4168 0.4921 - 47GLU CB 768 8.341 5.018 10.434 0.2616 0.1627 0.4859 - 47GLU HB1 769 8.244 5.018 10.380 0.6348 0.6106 -0.1799 - 47GLU HB2 770 8.426 4.988 10.370 -0.5704 0.4341 -0.7289 - 47GLU CG 771 8.381 5.157 10.484 -0.4445 0.5034 0.0937 - 47GLU HG1 772 8.298 5.195 10.548 -1.6780 1.5727 -2.1417 - 47GLU HG2 773 8.474 5.154 10.546 0.1354 1.1548 -0.7439 - 47GLU CD 774 8.409 5.258 10.374 0.0085 0.2022 -0.0699 - 47GLU OE1 775 8.528 5.277 10.337 0.0668 -0.8951 -0.4259 - 47GLU OE2 776 8.311 5.314 10.318 0.0379 0.2023 -0.1064 - 47GLU C 777 8.271 4.790 10.515 0.1924 0.4403 0.4921 - 47GLU O 778 8.223 4.713 10.598 0.1715 0.0369 0.0905 - 48GLY N 779 8.279 4.749 10.388 -0.0241 -0.4416 0.7683 - 48GLY HN 780 8.338 4.803 10.328 0.3679 -1.0743 0.5805 - 48GLY CA 781 8.223 4.627 10.339 -0.1164 -0.1786 0.2026 - 48GLY HA1 782 8.127 4.598 10.380 0.0020 2.3732 2.2207 - 48GLY HA2 783 8.211 4.646 10.233 1.9806 0.5969 0.0997 - 48GLY C 784 8.316 4.513 10.362 0.2386 0.0058 -0.2760 - 48GLY O 785 8.266 4.409 10.406 0.2876 0.0897 -0.0165 - 49GLU N 786 8.447 4.531 10.337 0.3508 -0.0077 0.2852 - 49GLU HN 787 8.497 4.614 10.313 0.4044 -0.4447 -1.0588 - 49GLU CA 788 8.534 4.421 10.311 0.3796 0.1415 -0.2247 - 49GLU HA 789 8.488 4.323 10.306 -0.6491 0.5680 0.9931 - 49GLU CB 790 8.594 4.441 10.170 -0.1417 -0.0475 -0.4806 - 49GLU HB1 791 8.654 4.533 10.155 -2.0971 1.1768 -0.7616 - 49GLU HB2 792 8.505 4.456 10.105 -1.0725 -0.1254 0.7539 - 49GLU CG 793 8.674 4.323 10.115 0.1808 0.0792 -0.2692 - 49GLU HG1 794 8.693 4.338 10.007 -2.4705 2.5053 -0.3965 - 49GLU HG2 795 8.776 4.327 10.160 -0.6465 -0.9619 1.7052 - 49GLU CD 796 8.627 4.179 10.132 -0.2575 0.1361 -1.0061 - 49GLU OE1 797 8.518 4.145 10.080 -0.5565 -0.1686 -0.1520 - 49GLU OE2 798 8.710 4.097 10.179 -0.4412 0.1786 -0.5976 - 49GLU C 799 8.650 4.421 10.404 0.1822 -0.5411 0.0264 - 49GLU O 800 8.680 4.329 10.480 0.3151 -0.4314 0.1113 - 50ASN N 801 8.723 4.535 10.406 -0.0350 -0.4102 0.6269 - 50ASN HN 802 8.687 4.603 10.343 0.4781 -0.0307 0.7427 - 50ASN CA 803 8.831 4.564 10.495 0.1565 -0.0272 0.2666 - 50ASN HA 804 8.879 4.473 10.527 1.2346 -0.4591 -2.5407 - 50ASN CB 805 8.938 4.636 10.410 -0.0340 -0.4107 -0.2998 - 50ASN HB1 806 9.009 4.688 10.478 -2.9658 0.9618 1.7214 - 50ASN HB2 807 8.880 4.712 10.355 -1.9422 -0.4075 1.7292 - 50ASN CG 808 9.027 4.555 10.316 -0.1624 -0.3401 -0.4996 - 50ASN OD1 809 9.064 4.438 10.321 -0.0070 -0.2683 0.0543 - 50ASN ND2 810 9.074 4.639 10.220 -0.3035 0.3153 0.0145 - 50ASN HD21 811 9.138 4.593 10.158 -1.6305 -1.6016 0.0377 - 50ASN HD22 812 9.018 4.711 10.180 2.1221 2.7348 0.9187 - 50ASN C 813 8.794 4.640 10.618 0.2108 0.7028 -0.1733 - 50ASN O 814 8.680 4.680 10.642 0.4340 0.9269 0.5020 - 51LEU N 815 8.892 4.658 10.707 -0.0107 0.2290 0.1709 - 51LEU HN 816 8.980 4.617 10.681 0.3754 1.4086 -0.3731 - 51LEU CA 817 8.881 4.697 10.844 0.1913 -0.2768 0.3420 - 51LEU HA 818 8.790 4.753 10.860 -0.9009 -1.7869 -0.6399 - 51LEU CB 819 8.890 4.557 10.905 0.4064 -0.2415 0.3886 - 51LEU HB1 820 8.989 4.514 10.879 0.4336 -1.3815 2.3383 - 51LEU HB2 821 8.822 4.497 10.841 0.5237 0.3597 -0.2933 - 51LEU CG 822 8.856 4.535 11.054 0.3003 -0.1762 0.3770 - 51LEU HG 823 8.746 4.522 11.059 0.3383 -1.0899 -0.8710 - 51LEU CD1 824 8.921 4.401 11.092 0.0711 -0.2698 0.4270 - 51LEU HD11 825 8.869 4.329 11.026 2.6586 -0.4626 -1.4024 - 51LEU HD12 826 8.902 4.380 11.199 0.9838 2.9083 1.2301 - 51LEU HD13 827 9.031 4.400 11.074 0.3082 0.7900 1.7689 - 51LEU CD2 828 8.895 4.652 11.145 -0.0558 -0.0946 0.4369 - 51LEU HD21 829 9.003 4.677 11.132 -0.5477 1.7090 -0.2745 - 51LEU HD22 830 8.844 4.746 11.115 0.0973 -0.1737 -0.0852 - 51LEU HD23 831 8.870 4.618 11.248 -2.2296 -0.1055 -0.1050 - 51LEU C 832 9.005 4.776 10.872 0.1508 0.0899 -0.5134 - 51LEU O 833 9.114 4.730 10.841 0.2490 0.0894 -0.1773 - 52LEU N 834 8.985 4.896 10.931 0.0364 -0.2397 0.1220 - 52LEU HN 835 8.889 4.923 10.935 -0.6804 -2.6040 -0.7453 - 52LEU CA 836 9.094 4.973 10.982 -0.1921 0.1115 0.0818 - 52LEU HA 837 9.189 4.939 10.942 0.7428 -0.8481 3.1101 - 52LEU CB 838 9.079 5.115 10.925 0.0671 0.0139 -0.2488 - 52LEU HB1 839 9.172 5.169 10.954 1.3667 -2.7408 0.6983 - 52LEU HB2 840 8.995 5.165 10.978 -0.2500 0.7559 -1.4541 - 52LEU CG 841 9.061 5.132 10.773 -0.2342 -0.3581 -0.2568 - 52LEU HG 842 8.971 5.073 10.745 -0.3791 -0.5097 0.5248 - 52LEU CD1 843 9.056 5.278 10.724 -0.3944 -0.2709 0.0155 - 52LEU HD11 844 9.050 5.286 10.613 -1.1485 -0.6093 0.0413 - 52LEU HD12 845 8.975 5.334 10.774 0.4588 0.0719 1.0377 - 52LEU HD13 846 9.152 5.331 10.743 -0.0377 -0.4829 -1.2182 - 52LEU CD2 847 9.174 5.065 10.694 -0.0144 -0.2435 -0.0363 - 52LEU HD21 848 9.148 5.066 10.586 0.2285 1.9826 -0.0761 - 52LEU HD22 849 9.268 5.124 10.695 -1.8070 2.6138 2.2509 - 52LEU HD23 850 9.196 4.957 10.712 2.0522 0.3281 0.8863 - 52LEU C 851 9.119 4.961 11.128 0.0068 0.7592 0.0939 - 52LEU O 852 9.230 4.927 11.169 -0.2117 0.0733 0.1460 - 53ALA N 853 9.019 5.004 11.207 -0.4757 0.0857 -0.1570 - 53ALA HN 854 8.934 5.042 11.170 0.6084 1.1068 -1.6437 - 53ALA CA 855 9.028 5.013 11.349 0.1804 -0.0449 -0.1949 - 53ALA HA 856 9.135 5.024 11.359 -0.1213 1.3668 1.5539 - 53ALA CB 857 8.959 5.136 11.410 -0.1128 0.0873 -0.7950 - 53ALA HB1 858 8.850 5.138 11.386 0.2063 2.7795 -1.9766 - 53ALA HB2 859 8.964 5.133 11.521 -1.5650 -1.0977 -0.7455 - 53ALA HB3 860 8.994 5.233 11.370 1.4864 -0.9962 -2.0358 - 53ALA C 861 8.990 4.884 11.413 0.0849 -0.1674 -0.5079 - 53ALA O 862 8.882 4.829 11.395 -0.2399 0.4552 -0.4234 - 54VAL N 863 9.082 4.826 11.493 0.4022 0.1246 -0.6522 - 54VAL HN 864 9.171 4.867 11.512 0.5636 -0.7229 0.4059 - 54VAL CA 865 9.061 4.694 11.542 0.3493 0.2354 -0.3681 - 54VAL HA 866 8.963 4.653 11.520 0.4147 -0.3907 0.4688 - 54VAL CB 867 9.165 4.595 11.498 0.2163 -0.0729 0.0121 - 54VAL HB 868 9.226 4.559 11.583 1.2955 0.4157 -0.5590 - 54VAL CG1 869 9.085 4.479 11.436 -0.1706 0.3064 -0.2154 - 54VAL HG11 870 9.048 4.513 11.338 -2.2970 -2.2576 -0.3053 - 54VAL HG12 871 9.013 4.428 11.504 0.7059 -2.1955 -1.1649 - 54VAL HG13 872 9.167 4.410 11.406 0.1910 0.4949 0.3420 - 54VAL CG2 873 9.269 4.660 11.405 -0.2457 -0.1984 -0.6005 - 54VAL HG21 874 9.213 4.703 11.319 -1.6563 -1.2948 -0.2311 - 54VAL HG22 875 9.350 4.595 11.365 0.4003 -0.1029 0.5584 - 54VAL HG23 876 9.325 4.737 11.461 -0.2256 -1.7899 1.5922 - 54VAL C 877 9.070 4.705 11.690 -0.4818 0.3013 -0.3187 - 54VAL O 878 9.140 4.797 11.732 0.2340 -0.2346 -0.3519 - 55ALA N 879 9.001 4.619 11.767 0.3996 -0.2311 -0.1411 - 55ALA HN 880 8.937 4.556 11.723 -0.0999 0.4226 -0.3396 - 55ALA CA 881 9.015 4.619 11.910 -1.2326 0.3355 0.0213 - 55ALA HA 882 9.121 4.631 11.925 -1.0599 -2.6898 1.3113 - 55ALA CB 883 8.934 4.723 11.989 -0.0209 0.4390 1.1291 - 55ALA HB1 884 8.980 4.824 11.973 -0.6396 0.6771 0.8348 - 55ALA HB2 885 8.916 4.697 12.095 -1.0718 -2.0308 0.3342 - 55ALA HB3 886 8.834 4.728 11.942 -0.3589 1.0302 1.9264 - 55ALA C 887 8.980 4.484 11.963 -0.1521 -0.0770 -0.3140 - 55ALA O 888 8.894 4.412 11.912 -0.3925 0.0893 -0.1430 - 56SER N 889 9.035 4.440 12.077 -0.0308 0.0020 -0.3352 - 56SER HN 890 9.108 4.501 12.108 0.1276 -0.0285 -0.6735 - 56SER CA 891 9.006 4.327 12.160 -0.1953 0.6686 0.5220 - 56SER HA 892 8.920 4.274 12.121 -0.2242 0.9734 0.1741 - 56SER CB 893 9.127 4.235 12.180 -0.6189 0.0405 0.1725 - 56SER HB1 894 9.163 4.207 12.078 0.4056 0.4504 0.4267 - 56SER HB2 895 9.208 4.276 12.244 -1.0184 -0.0506 0.7203 - 56SER OG 896 9.087 4.117 12.249 -0.6375 0.1653 0.3825 - 56SER HG1 897 9.104 4.044 12.189 -2.5642 -0.7387 0.9289 - 56SER C 898 8.969 4.388 12.291 0.0001 0.1135 0.8370 - 56SER O 899 9.039 4.451 12.370 -0.2460 0.9833 0.3749 - 57ILE N 900 8.838 4.379 12.321 -0.2834 0.5433 -0.2967 - 57ILE HN 901 8.772 4.323 12.272 -0.1100 0.1847 -0.1251 - 57ILE CA 902 8.784 4.465 12.422 -0.3522 0.1774 -0.0217 - 57ILE HA 903 8.853 4.537 12.464 -0.2291 -0.3948 0.7608 - 57ILE CB 904 8.658 4.527 12.369 -0.3253 0.2252 -0.0239 - 57ILE HB 905 8.600 4.446 12.320 -0.1783 0.9931 -1.4518 - 57ILE CG2 906 8.578 4.592 12.483 0.0833 -0.1465 0.4830 - 57ILE HG21 907 8.647 4.649 12.550 1.3887 -1.0732 -0.0745 - 57ILE HG22 908 8.525 4.525 12.553 0.5347 2.1699 3.0619 - 57ILE HG23 909 8.512 4.672 12.442 -0.1876 0.3848 1.9407 - 57ILE CG1 910 8.692 4.615 12.248 0.0773 -0.3048 -0.2936 - 57ILE HG11 911 8.746 4.706 12.280 -0.3292 -0.1873 0.0518 - 57ILE HG12 912 8.762 4.562 12.180 -1.1997 0.3403 -2.1240 - 57ILE CD 913 8.570 4.640 12.160 -0.2778 -0.5119 0.1278 - 57ILE HD1 914 8.597 4.701 12.071 -1.8756 -0.3077 -0.2275 - 57ILE HD2 915 8.545 4.540 12.120 -0.1598 0.0200 -1.2753 - 57ILE HD3 916 8.480 4.687 12.207 0.5033 -0.1547 1.2503 - 57ILE C 917 8.753 4.381 12.541 -0.4054 0.6141 0.2787 - 57ILE O 918 8.671 4.290 12.534 -0.1832 0.3592 0.8649 - 58LEU N 919 8.825 4.393 12.654 -0.2779 0.4035 0.2156 - 58LEU HN 920 8.891 4.468 12.659 0.7704 -0.4538 -0.6366 - 58LEU CA 921 8.821 4.288 12.751 0.3283 0.1385 -0.0500 - 58LEU HA 922 8.773 4.203 12.704 -0.9589 0.9108 -0.1280 - 58LEU CB 923 8.969 4.255 12.778 0.2580 -0.0832 0.0805 - 58LEU HB1 924 8.968 4.165 12.844 -3.0098 -0.5658 -0.5984 - 58LEU HB2 925 9.012 4.342 12.832 -0.3974 0.3628 -0.1175 - 58LEU CG 926 9.059 4.242 12.655 0.3235 -0.0905 0.1328 - 58LEU HG 927 9.072 4.334 12.594 -1.0534 -0.6746 -1.0406 - 58LEU CD1 928 9.203 4.206 12.698 0.3575 -0.2797 -0.1206 - 58LEU HD11 929 9.272 4.198 12.612 -0.4580 -0.5272 -0.7573 - 58LEU HD12 930 9.195 4.104 12.742 -2.1209 -0.0609 -0.0019 - 58LEU HD13 931 9.236 4.286 12.769 1.7369 0.6745 -1.8504 - 58LEU CD2 932 9.010 4.132 12.559 -0.5257 0.0856 0.3707 - 58LEU HD21 933 8.911 4.161 12.518 -0.5460 0.0309 0.3717 - 58LEU HD22 934 8.994 4.038 12.616 0.4850 -1.1154 -1.3249 - 58LEU HD23 935 9.085 4.111 12.480 -0.1651 0.6015 0.5823 - 58LEU C 936 8.736 4.334 12.864 -0.2047 -0.0374 -0.3744 - 58LEU O 937 8.735 4.452 12.897 -0.2226 -0.1278 -0.0498 - 59ILE N 938 8.657 4.241 12.921 0.1069 0.2312 0.4952 - 59ILE HN 939 8.660 4.150 12.880 0.5309 0.5072 -0.0879 - 59ILE CA 940 8.570 4.265 13.032 -0.3129 -0.1175 0.2528 - 59ILE HA 941 8.590 4.367 13.059 -1.4364 1.0174 -3.2362 - 59ILE CB 942 8.423 4.267 13.003 -0.2499 0.4027 -0.0528 - 59ILE HB 943 8.372 4.311 13.092 -1.3183 1.8555 -1.3883 - 59ILE CG2 944 8.405 4.362 12.883 0.2266 0.7069 0.1193 - 59ILE HG21 945 8.295 4.372 12.869 0.1247 -2.1075 -1.1973 - 59ILE HG22 946 8.446 4.318 12.790 0.8524 3.5915 -0.9753 - 59ILE HG23 947 8.454 4.461 12.892 0.7926 0.4941 -0.6604 - 59ILE CG1 948 8.376 4.124 12.973 0.1992 0.2132 0.1406 - 59ILE HG11 949 8.458 4.058 12.939 -2.1501 -2.3408 -0.6489 - 59ILE HG12 950 8.301 4.132 12.891 0.8785 1.3872 -0.3724 - 59ILE CD 951 8.310 4.056 13.093 0.0723 0.0349 -0.0304 - 59ILE HD1 952 8.225 4.112 13.136 0.2389 -0.1675 0.5549 - 59ILE HD2 953 8.270 3.956 13.066 0.7517 -0.3743 0.4588 - 59ILE HD3 954 8.385 4.032 13.171 -0.6940 0.2476 0.7524 - 59ILE C 955 8.605 4.185 13.153 -0.1377 -0.1368 0.1864 - 59ILE O 956 8.628 4.064 13.148 0.4155 -0.0282 -0.0350 - 60LYS N 957 8.608 4.253 13.269 0.2088 0.2619 -0.0556 - 60LYS HN 958 8.603 4.352 13.265 3.8921 0.4535 0.0835 - 60LYS CA 959 8.622 4.198 13.400 -0.5631 -0.0222 -0.0870 - 60LYS HA 960 8.589 4.097 13.385 -2.6427 1.0158 -2.5298 - 60LYS CB 961 8.768 4.205 13.448 -0.4932 0.8815 -0.3948 - 60LYS HB1 962 8.828 4.126 13.397 2.1831 1.2288 2.1386 - 60LYS HB2 963 8.809 4.306 13.428 -0.7371 0.5226 -2.6592 - 60LYS CG 964 8.793 4.188 13.598 0.4169 -0.6011 -0.7075 - 60LYS HG1 965 8.730 4.266 13.646 -3.6299 -4.6100 0.5903 - 60LYS HG2 966 8.901 4.187 13.623 0.3308 -0.2196 -0.3430 - 60LYS CD 967 8.743 4.049 13.641 0.3359 -0.3668 -0.0570 - 60LYS HD1 968 8.641 4.026 13.602 0.3778 -0.5545 -0.0453 - 60LYS HD2 969 8.808 3.969 13.601 1.0677 0.9226 -1.4723 - 60LYS CE 970 8.719 4.039 13.792 -0.2096 -0.2498 -0.1263 - 60LYS HE1 971 8.656 3.956 13.831 1.5340 -1.3612 0.2827 - 60LYS HE2 972 8.677 4.138 13.818 0.2083 -0.2199 0.4155 - 60LYS NZ 973 8.849 4.047 13.862 -0.2905 -0.4987 0.0715 - 60LYS HZ1 974 8.849 4.031 13.964 -1.2703 -4.2256 -0.5047 - 60LYS HZ2 975 8.902 4.136 13.848 -0.8379 -0.0367 0.9451 - 60LYS HZ3 976 8.899 3.971 13.812 -0.1906 -0.7634 0.5983 - 60LYS C 977 8.516 4.271 13.476 -0.3094 0.1914 0.0565 - 60LYS O 978 8.499 4.388 13.443 -0.2973 0.3024 0.4409 - 61SER N 979 8.450 4.207 13.574 0.0534 0.0164 0.1854 - 61SER HN 980 8.485 4.122 13.612 -0.4913 -0.1833 0.2498 - 61SER CA 981 8.318 4.253 13.604 -0.0973 -0.4457 0.2419 - 61SER HA 982 8.289 4.332 13.536 1.5060 0.5989 0.7790 - 61SER CB 983 8.217 4.138 13.585 -0.3435 -0.2219 0.2266 - 61SER HB1 984 8.117 4.162 13.626 0.3263 1.5197 0.8581 - 61SER HB2 985 8.253 4.041 13.625 0.5103 1.1151 2.7620 - 61SER OG 986 8.174 4.120 13.451 -0.3848 0.3693 0.1567 - 61SER HG1 987 8.249 4.081 13.405 -0.3486 1.9950 -1.1992 - 61SER C 988 8.301 4.312 13.739 0.4308 0.2593 -0.0008 - 61SER O 989 8.193 4.367 13.762 -0.4811 -1.4656 -0.1459 - 62LEU N 990 8.399 4.302 13.831 0.5753 -0.5867 -0.2428 - 62LEU HN 991 8.493 4.277 13.810 1.0985 -0.5175 2.0615 - 62LEU CA 992 8.356 4.300 13.967 0.5474 0.4064 -0.2408 - 62LEU HA 993 8.249 4.310 13.974 0.6324 0.4204 1.1682 - 62LEU CB 994 8.391 4.165 14.032 0.0902 0.2469 -0.3220 - 62LEU HB1 995 8.460 4.176 14.119 0.7918 -0.0211 -0.8394 - 62LEU HB2 996 8.444 4.104 13.956 -1.3331 1.3738 -2.2218 - 62LEU CG 997 8.266 4.091 14.083 0.4913 -0.1622 0.0608 - 62LEU HG 998 8.293 3.986 14.106 -2.9052 -0.7638 1.3389 - 62LEU CD1 999 8.212 4.146 14.216 1.0023 0.2511 0.0979 - 62LEU HD11 1000 8.136 4.084 14.269 0.2689 0.0080 -1.2223 - 62LEU HD12 1001 8.297 4.165 14.285 0.6819 1.5215 0.1443 - 62LEU HD13 1002 8.165 4.245 14.198 -3.9569 -2.2649 -1.1456 - 62LEU CD2 1003 8.168 4.085 13.966 0.1591 0.3989 0.3166 - 62LEU HD21 1004 8.113 4.181 13.950 1.8398 1.2221 -0.5037 - 62LEU HD22 1005 8.082 4.017 13.985 0.1504 0.3024 -0.0592 - 62LEU HD23 1006 8.222 4.059 13.872 -1.4259 -0.0309 -0.4895 - 62LEU C 1007 8.384 4.415 14.058 -0.0346 0.6217 -0.3350 - 62LEU O 1008 8.293 4.432 14.140 0.1959 0.1471 0.0210 - 63PRO N 1009 8.487 4.492 14.071 0.2790 0.2026 -0.3420 - 63PRO CD 1010 8.623 4.441 14.058 0.2250 -0.0358 -0.0215 - 63PRO HD1 1011 8.625 4.340 14.104 -1.9635 0.1159 0.4077 - 63PRO HD2 1012 8.647 4.444 13.949 0.7331 -1.4388 0.0510 - 63PRO CA 1013 8.487 4.597 14.170 -0.0035 0.3374 -0.4818 - 63PRO HA 1014 8.458 4.556 14.265 -0.1997 1.0077 -0.2537 - 63PRO CB 1015 8.628 4.657 14.170 0.0126 0.2694 0.7961 - 63PRO HB1 1016 8.641 4.744 14.103 -1.2284 0.3381 0.6391 - 63PRO HB2 1017 8.653 4.692 14.273 -2.4043 1.0529 1.1166 - 63PRO CG 1018 8.718 4.541 14.125 -0.2419 0.3591 0.0451 - 63PRO HG1 1019 8.790 4.575 14.047 0.3617 -1.0373 -0.0066 - 63PRO HG2 1020 8.772 4.500 14.213 -0.9046 2.5429 1.4820 - 63PRO C 1021 8.383 4.697 14.133 0.0130 0.4896 -0.1061 - 63PRO O 1022 8.384 4.748 14.022 -0.2581 -0.0445 -0.3602 - 64LEU N 1023 8.282 4.723 14.218 0.2902 -0.2299 0.4467 - 64LEU HN 1024 8.291 4.705 14.316 2.6578 0.7493 0.4064 - 64LEU CA 1025 8.146 4.716 14.175 0.5732 -0.2816 -0.4755 - 64LEU HA 1026 8.147 4.646 14.093 0.4855 -0.7248 -0.0998 - 64LEU CB 1027 8.066 4.659 14.294 0.0181 0.3583 -0.5534 - 64LEU HB1 1028 8.060 4.729 14.380 -0.8266 -0.0112 -0.3090 - 64LEU HB2 1029 8.124 4.572 14.331 -0.4315 0.3009 0.0138 - 64LEU CG 1030 7.929 4.602 14.253 0.2079 -0.3983 -0.1229 - 64LEU HG 1031 7.877 4.690 14.208 -1.9106 -1.3787 0.4088 - 64LEU CD1 1032 7.839 4.559 14.370 -0.0882 -0.3103 -0.3108 - 64LEU HD11 1033 7.872 4.463 14.416 -0.6597 0.4134 1.6368 - 64LEU HD12 1034 7.735 4.557 14.331 -0.0536 -1.3512 -0.3393 - 64LEU HD13 1035 7.849 4.631 14.454 -0.8641 -2.6056 1.7895 - 64LEU CD2 1036 7.937 4.498 14.141 0.5720 0.1571 -0.6101 - 64LEU HD21 1037 7.850 4.437 14.108 1.7622 -2.0904 0.3534 - 64LEU HD22 1038 7.971 4.551 14.050 -0.9704 1.6399 -0.3379 - 64LEU HD23 1039 8.012 4.420 14.167 0.9216 0.6975 -0.0065 - 64LEU C 1040 8.088 4.839 14.115 0.6252 0.1339 0.3316 - 64LEU O 1041 7.982 4.895 14.143 0.0346 -0.7452 -0.1232 - 65GLY N 1042 8.165 4.891 14.018 -0.1383 -0.2877 -0.5119 - 65GLY HN 1043 8.260 4.862 14.010 0.5335 1.4037 1.0756 - 65GLY CA 1044 8.109 4.935 13.894 -0.0297 0.1498 -0.3960 - 65GLY HA1 1045 8.022 4.992 13.919 -0.3275 -1.3929 2.1003 - 65GLY HA2 1046 8.181 4.997 13.843 1.1117 -0.0273 0.9829 - 65GLY C 1047 8.072 4.809 13.823 0.2482 -0.0090 -0.2736 - 65GLY O 1048 8.148 4.713 13.829 0.3319 0.0505 -0.2891 - 66TYR N 1049 7.953 4.798 13.762 -0.2371 0.3698 0.6171 - 66TYR HN 1050 7.887 4.873 13.752 0.9473 1.4701 1.0418 - 66TYR CA 1051 7.907 4.672 13.712 0.3638 0.2491 0.3696 - 66TYR HA 1052 7.902 4.606 13.797 -3.0132 0.6045 0.4632 - 66TYR CB 1053 7.758 4.682 13.674 0.4064 -0.4904 0.0114 - 66TYR HB1 1054 7.742 4.714 13.569 0.4584 -1.5683 -0.3325 - 66TYR HB2 1055 7.726 4.757 13.749 -1.2438 -0.4789 -0.7137 - 66TYR CG 1056 7.671 4.565 13.702 0.5195 -0.5161 0.2548 - 66TYR CD1 1057 7.593 4.564 13.816 -0.1389 0.7490 -0.1767 - 66TYR HD1 1058 7.600 4.636 13.896 0.1555 0.5539 -0.0353 - 66TYR CE1 1059 7.498 4.467 13.838 0.4802 0.1790 0.0095 - 66TYR HE1 1060 7.441 4.465 13.930 -2.6244 -0.3633 -1.9285 - 66TYR CZ 1061 7.466 4.382 13.735 0.6932 -0.0557 0.1424 - 66TYR OH 1062 7.350 4.304 13.748 0.6749 -0.0412 0.0524 - 66TYR HH 1063 7.361 4.234 13.684 -0.3223 0.0670 -0.2369 - 66TYR CD2 1064 7.639 4.477 13.602 -0.0297 0.2400 -0.2317 - 66TYR HD2 1065 7.694 4.479 13.509 -1.4432 1.8990 -1.0425 - 66TYR CE2 1066 7.539 4.384 13.618 0.2486 -0.0482 -0.1443 - 66TYR HE2 1067 7.525 4.320 13.533 1.8427 -0.5691 -0.0131 - 66TYR C 1068 7.989 4.601 13.609 0.0636 -0.0401 0.3329 - 66TYR O 1069 7.988 4.478 13.606 -0.3383 -0.0339 0.0780 - 67LYS N 1070 8.056 4.672 13.517 -0.3627 -0.2205 -0.1156 - 67LYS HN 1071 8.034 4.767 13.495 -1.0990 -0.1641 0.9212 - 67LYS CA 1072 8.158 4.608 13.440 -0.0039 0.4006 -0.1742 - 67LYS HA 1073 8.200 4.526 13.496 -0.9551 0.1702 0.2057 - 67LYS CB 1074 8.118 4.550 13.303 0.3355 0.6367 -0.3778 - 67LYS HB1 1075 8.082 4.632 13.237 0.1206 0.8163 -0.0325 - 67LYS HB2 1076 8.206 4.500 13.257 -0.8948 -1.4141 -0.5027 - 67LYS CG 1077 8.016 4.438 13.324 0.4809 0.5198 -0.3160 - 67LYS HG1 1078 7.915 4.472 13.355 0.8316 0.3201 1.0561 - 67LYS HG2 1079 8.053 4.374 13.407 -1.5760 0.8558 0.8723 - 67LYS CD 1080 8.012 4.349 13.199 -0.2069 0.0570 0.0306 - 67LYS HD1 1081 8.104 4.289 13.181 0.5858 1.9902 -2.2024 - 67LYS HD2 1082 7.990 4.398 13.102 1.7674 -1.8211 -1.3775 - 67LYS CE 1083 7.896 4.249 13.211 -0.2834 0.0402 -0.8481 - 67LYS HE1 1084 7.891 4.176 13.128 -1.0705 -1.6686 0.6663 - 67LYS HE2 1085 7.799 4.301 13.224 0.9153 2.0930 -0.0012 - 67LYS NZ 1086 7.922 4.184 13.342 -0.5558 0.7106 -0.4603 - 67LYS HZ1 1087 8.017 4.143 13.339 -1.8836 -2.4354 -0.9558 - 67LYS HZ2 1088 7.916 4.254 13.419 -1.3019 -1.0279 1.0715 - 67LYS HZ3 1089 7.856 4.107 13.365 -2.9064 2.4163 -1.4515 - 67LYS C 1090 8.273 4.698 13.414 0.1294 0.1331 -0.5109 - 67LYS O 1091 8.270 4.820 13.432 -0.1208 0.0465 0.0348 - 68MET N 1092 8.384 4.642 13.363 0.3788 -0.3165 0.5288 - 68MET HN 1093 8.403 4.545 13.379 -1.6764 -0.5048 1.9161 - 68MET CA 1094 8.489 4.720 13.306 0.2239 -0.2303 0.3513 - 68MET HA 1095 8.472 4.825 13.322 1.1795 -0.0594 0.2622 - 68MET CB 1096 8.624 4.681 13.370 0.0204 -0.6338 0.5287 - 68MET HB1 1097 8.704 4.752 13.342 -0.5179 -0.4995 -0.6366 - 68MET HB2 1098 8.662 4.587 13.324 0.3521 0.1720 -0.8446 - 68MET CG 1099 8.616 4.669 13.522 0.0720 0.0504 0.5808 - 68MET HG1 1100 8.547 4.587 13.549 1.1660 -1.1638 -0.3141 - 68MET HG2 1101 8.719 4.645 13.558 0.9521 1.6838 -0.8198 - 68MET SD 1102 8.560 4.824 13.601 -0.0318 0.1899 0.2377 - 68MET CE 1103 8.444 4.765 13.727 0.2897 -0.0106 0.4327 - 68MET HE1 1104 8.347 4.724 13.693 0.0710 1.1159 -0.3026 - 68MET HE2 1105 8.410 4.855 13.783 -1.8488 -0.7018 0.2481 - 68MET HE3 1106 8.488 4.692 13.798 0.5364 0.5350 0.8392 - 68MET C 1107 8.495 4.691 13.160 -0.0729 0.5258 0.1817 - 68MET O 1108 8.513 4.576 13.119 0.3407 0.1999 1.2742 - 69PHE N 1109 8.493 4.799 13.081 -0.0021 0.4974 0.1504 - 69PHE HN 1110 8.484 4.893 13.113 0.3540 0.3910 0.5702 - 69PHE CA 1111 8.546 4.788 12.948 -0.1576 -0.2262 0.1436 - 69PHE HA 1112 8.547 4.687 12.908 0.5933 0.4041 -1.4247 - 69PHE CB 1113 8.476 4.879 12.845 -0.1890 0.0213 0.3876 - 69PHE HB1 1114 8.552 4.927 12.780 -1.1907 1.6751 0.4341 - 69PHE HB2 1115 8.419 4.952 12.905 0.9592 0.1460 1.3361 - 69PHE CG 1116 8.378 4.802 12.764 0.3359 -0.5194 0.2590 - 69PHE CD1 1117 8.368 4.815 12.627 -0.1072 -0.0926 0.3281 - 69PHE HD1 1118 8.435 4.884 12.579 -1.0060 -0.7481 -1.8532 - 69PHE CE1 1119 8.282 4.738 12.553 0.5909 -0.7242 0.1589 - 69PHE HE1 1120 8.270 4.749 12.447 -0.5994 0.8582 0.4536 - 69PHE CZ 1121 8.207 4.641 12.617 -0.2572 -0.1041 0.1052 - 69PHE HZ 1122 8.148 4.579 12.551 -2.8679 0.8643 1.5314 - 69PHE CD2 1123 8.298 4.709 12.826 -0.7167 0.3815 0.2510 - 69PHE HD2 1124 8.307 4.701 12.933 -2.1084 1.2092 0.4335 - 69PHE CE2 1125 8.206 4.636 12.754 0.0848 -0.4839 0.1040 - 69PHE HE2 1126 8.154 4.553 12.801 1.3624 -0.5885 1.3411 - 69PHE C 1127 8.686 4.836 12.962 -0.0395 -0.4508 -0.2420 - 69PHE O 1128 8.709 4.954 12.987 0.3057 -0.6870 0.5424 - 70TYR N 1129 8.772 4.732 12.959 0.2060 -0.2379 -0.5293 - 70TYR HN 1130 8.750 4.639 12.933 -1.1181 0.0344 -0.3865 - 70TYR CA 1131 8.909 4.731 13.000 -0.0494 0.0123 0.3382 - 70TYR HA 1132 8.931 4.832 13.030 -2.2261 0.5924 -0.0156 - 70TYR CB 1133 8.913 4.620 13.106 0.1476 -0.1072 0.2013 - 70TYR HB1 1134 8.822 4.611 13.169 1.2669 2.5390 2.2525 - 70TYR HB2 1135 8.927 4.523 13.054 0.8235 -0.2556 0.6592 - 70TYR CG 1136 9.023 4.629 13.207 0.3389 0.1276 -0.0215 - 70TYR CD1 1137 9.000 4.587 13.336 -0.0753 0.4962 0.0228 - 70TYR HD1 1138 8.899 4.563 13.365 -0.4449 0.4588 -1.2992 - 70TYR CE1 1139 9.100 4.562 13.427 0.1355 -0.0493 -0.3474 - 70TYR HE1 1140 9.073 4.513 13.520 -0.9088 0.1985 -0.5251 - 70TYR CZ 1141 9.231 4.581 13.388 0.1411 -0.2330 -0.4063 - 70TYR OH 1142 9.331 4.531 13.473 0.1183 0.1377 -0.1798 - 70TYR HH 1143 9.290 4.509 13.557 -0.1154 0.9021 -0.1010 - 70TYR CD2 1144 9.154 4.651 13.174 0.2330 0.4671 -0.2259 - 70TYR HD2 1145 9.177 4.679 13.073 -1.0609 0.3700 -0.5444 - 70TYR CE2 1146 9.257 4.635 13.264 0.3867 -0.9244 -0.6616 - 70TYR HE2 1147 9.361 4.655 13.240 0.4133 -0.3847 -0.1116 - 70TYR C 1148 8.974 4.697 12.870 -1.0319 -0.1294 -0.1199 - 70TYR O 1149 8.983 4.582 12.828 -0.5768 -0.1166 -0.0482 - 71ILE N 1150 9.035 4.796 12.803 -0.2120 -0.4758 0.1188 - 71ILE HN 1151 9.045 4.892 12.830 -1.5021 -0.4781 0.5911 - 71ILE CA 1152 9.105 4.765 12.682 -0.3039 -0.1833 -0.0091 - 71ILE HA 1153 9.086 4.661 12.659 -0.1810 0.0856 -1.3424 - 71ILE CB 1154 9.065 4.838 12.557 0.4383 0.1054 -0.0830 - 71ILE HB 1155 9.094 4.945 12.559 0.2577 0.1214 2.6393 - 71ILE CG2 1156 9.136 4.769 12.439 0.2731 -0.3087 0.0603 - 71ILE HG21 1157 9.094 4.810 12.344 -0.3646 -1.0646 0.0208 - 71ILE HG22 1158 9.104 4.663 12.440 -1.5619 0.2380 0.5694 - 71ILE HG23 1159 9.246 4.776 12.447 0.3828 -1.6275 -0.1839 - 71ILE CG1 1160 8.912 4.836 12.542 0.3887 0.4272 0.3698 - 71ILE HG11 1161 8.870 4.744 12.587 -1.0706 0.4058 -1.0444 - 71ILE HG12 1162 8.889 4.840 12.434 1.2430 0.2367 0.1752 - 71ILE CD 1163 8.844 4.961 12.597 -0.4445 -0.1865 0.7168 - 71ILE HD1 1164 8.777 5.009 12.522 0.1101 0.4913 0.6412 - 71ILE HD2 1165 8.782 4.935 12.686 0.1008 -1.2958 0.7690 - 71ILE HD3 1166 8.914 5.042 12.626 -0.6239 -0.0126 0.6629 - 71ILE C 1167 9.246 4.796 12.720 -0.3888 0.1985 -0.0292 - 71ILE O 1168 9.275 4.915 12.731 0.2245 0.0767 -0.3540 - 72PRO N 1169 9.341 4.710 12.742 -0.3402 0.1886 -0.2451 - 72PRO CD 1170 9.328 4.565 12.735 -0.2709 0.1935 -0.4705 - 72PRO HD1 1171 9.227 4.529 12.764 -0.5042 -1.3206 -3.1010 - 72PRO HD2 1172 9.375 4.526 12.642 1.9193 -1.2040 1.2395 - 72PRO CA 1173 9.466 4.746 12.802 -0.3639 -0.5974 0.2583 - 72PRO HA 1174 9.438 4.799 12.892 0.7906 -0.6390 0.6367 - 72PRO CB 1175 9.543 4.617 12.830 0.2203 -0.3665 -0.2531 - 72PRO HB1 1176 9.591 4.580 12.737 1.7412 -0.5238 0.5876 - 72PRO HB2 1177 9.603 4.622 12.924 0.3721 2.1915 -0.4862 - 72PRO CG 1178 9.420 4.527 12.851 -0.3890 0.4563 -0.2863 - 72PRO HG1 1179 9.359 4.537 12.944 -0.0341 -0.2930 0.0276 - 72PRO HG2 1180 9.459 4.423 12.856 -0.1872 0.5309 -0.3011 - 72PRO C 1181 9.541 4.829 12.704 -0.5620 -0.1196 0.5028 - 72PRO O 1182 9.603 4.923 12.753 -0.2908 0.0183 -0.1032 - 73ARG N 1183 9.540 4.800 12.573 0.4514 0.2934 0.4013 - 73ARG HN 1184 9.485 4.723 12.543 1.0646 1.1317 -2.8925 - 73ARG CA 1185 9.639 4.853 12.484 0.0907 0.1211 -0.0921 - 73ARG HA 1186 9.662 4.949 12.528 -2.1290 1.1505 -1.1361 - 73ARG CB 1187 9.759 4.761 12.458 0.6313 0.7877 0.0087 - 73ARG HB1 1188 9.718 4.661 12.432 1.5216 0.6106 -0.7213 - 73ARG HB2 1189 9.820 4.796 12.371 -0.3769 1.3355 -0.4750 - 73ARG CG 1190 9.851 4.728 12.575 0.2621 0.2755 0.1561 - 73ARG HG1 1191 9.792 4.718 12.669 -1.1568 -0.0669 -0.7628 - 73ARG HG2 1192 9.894 4.628 12.555 0.5336 0.1460 1.3796 - 73ARG CD 1193 9.956 4.833 12.612 0.3650 0.1067 0.3311 - 73ARG HD1 1194 9.945 4.925 12.551 -2.4382 0.6478 1.6640 - 73ARG HD2 1195 9.953 4.874 12.715 0.7095 1.1814 -0.0716 - 73ARG NE 1196 10.092 4.775 12.590 0.3846 0.2672 0.0349 - 73ARG HE 1197 10.142 4.797 12.506 0.0648 -1.4722 -0.6303 - 73ARG CZ 1198 10.145 4.691 12.683 -0.0521 -0.0429 0.0118 - 73ARG NH1 1199 10.086 4.651 12.799 0.0677 -0.2636 -0.0008 - 73ARG HH11 1200 9.995 4.687 12.820 0.0870 -0.5459 0.5134 - 73ARG HH12 1201 10.138 4.609 12.874 1.1223 1.5984 0.3293 - 73ARG NH2 1202 10.262 4.632 12.644 -0.1812 -0.4970 0.3402 - 73ARG HH21 1203 10.322 4.673 12.575 0.5497 -1.7976 0.1977 - 73ARG HH22 1204 10.313 4.591 12.720 -0.0608 1.4834 1.3356 - 73ARG C 1205 9.583 4.890 12.351 -0.4947 0.4807 0.2638 - 73ARG O 1206 9.639 4.877 12.242 -0.4649 -0.1234 0.3537 - 74GLY N 1207 9.458 4.941 12.348 -0.4899 0.4742 -0.1864 - 74GLY HN 1208 9.412 4.968 12.432 -0.4948 0.3820 -0.1622 - 74GLY CA 1209 9.400 4.981 12.223 -0.0822 -0.3410 -0.6378 - 74GLY HA1 1210 9.401 4.894 12.158 -0.0388 0.6363 -1.9320 - 74GLY HA2 1211 9.450 5.064 12.177 0.4990 -0.2757 0.1023 - 74GLY C 1212 9.260 5.023 12.252 0.2792 0.1795 0.3652 - 74GLY O 1213 9.216 5.025 12.367 -0.4007 -0.0495 0.1198 - 75PRO N 1214 9.174 5.057 12.161 0.2201 -0.2234 0.2801 - 75PRO CD 1215 9.045 5.105 12.209 0.0412 0.0353 -0.4567 - 75PRO HD1 1216 8.991 5.031 12.271 0.9016 1.3923 1.9151 - 75PRO HD2 1217 9.057 5.202 12.262 -0.9610 1.1871 -2.3151 - 75PRO CA 1218 9.174 5.050 12.017 -0.2369 0.0843 0.2590 - 75PRO HA 1219 9.152 4.946 11.994 2.4629 -0.7864 1.5454 - 75PRO CB 1220 9.063 5.147 11.980 0.0037 0.2237 -0.0756 - 75PRO HB1 1221 9.099 5.251 11.993 1.0965 -0.0721 -0.7802 - 75PRO HB2 1222 9.032 5.133 11.874 0.6250 0.7043 -0.3239 - 75PRO CG 1223 8.955 5.115 12.085 -0.2281 0.4335 -0.2334 - 75PRO HG1 1224 8.884 5.200 12.082 0.0516 0.6623 -0.1927 - 75PRO HG2 1225 8.911 5.015 12.064 -0.4953 0.7731 -1.2782 - 75PRO C 1226 9.301 5.069 11.942 -0.3808 0.0077 -0.0116 - 75PRO O 1227 9.379 5.159 11.971 -0.4029 -0.0038 0.0872 - 76ILE N 1228 9.314 4.984 11.838 0.0989 -0.6595 0.5871 - 76ILE HN 1229 9.246 4.915 11.813 1.3438 -1.9633 0.7751 - 76ILE CA 1230 9.425 4.982 11.749 -0.3358 0.1618 0.0170 - 76ILE HA 1231 9.515 5.025 11.790 0.4118 -0.7524 -0.6486 - 76ILE CB 1232 9.469 4.845 11.705 0.4624 0.3270 0.2755 - 76ILE HB 1233 9.380 4.795 11.663 -0.4893 2.7313 -0.5996 - 76ILE CG2 1234 9.575 4.838 11.594 -0.0701 -0.0207 -0.2040 - 76ILE HG21 1235 9.681 4.856 11.623 0.3928 -0.3963 -1.6501 - 76ILE HG22 1236 9.572 4.734 11.556 1.2169 -0.7672 1.7449 - 76ILE HG23 1237 9.556 4.914 11.515 -0.9056 0.2169 0.2304 - 76ILE CG1 1238 9.508 4.754 11.822 0.4212 -0.3157 -0.2025 - 76ILE HG11 1239 9.574 4.670 11.792 0.6343 -0.1827 -0.1316 - 76ILE HG12 1240 9.583 4.815 11.877 -1.1988 0.7209 0.8657 - 76ILE CD 1241 9.392 4.694 11.901 -0.4981 0.6222 -0.8652 - 76ILE HD1 1242 9.336 4.767 11.963 0.9426 0.3774 0.7155 - 76ILE HD2 1243 9.413 4.607 11.965 3.1254 3.8527 2.3618 - 76ILE HD3 1244 9.319 4.663 11.822 1.0398 1.4037 -2.6107 - 76ILE C 1245 9.376 5.048 11.625 -0.1347 -0.1070 -0.2013 - 76ILE O 1246 9.287 5.005 11.551 -0.3473 -0.1705 0.0715 - 77LEU N 1247 9.434 5.167 11.603 -0.1751 -0.0785 -0.1478 - 77LEU HN 1248 9.509 5.201 11.660 -0.5551 0.6428 -0.0782 - 77LEU CA 1249 9.406 5.254 11.493 -0.4702 -0.1959 -0.1663 - 77LEU HA 1250 9.415 5.204 11.397 -0.3283 -1.1587 0.3514 - 77LEU CB 1251 9.269 5.321 11.508 -0.2831 0.0920 0.2860 - 77LEU HB1 1252 9.258 5.397 11.427 -0.0566 -0.0916 0.0842 - 77LEU HB2 1253 9.199 5.239 11.480 -0.6847 0.8148 -0.8362 - 77LEU CG 1254 9.223 5.369 11.647 -0.3038 -0.1173 0.3481 - 77LEU HG 1255 9.186 5.275 11.693 -1.0729 0.6054 1.2056 - 77LEU CD1 1256 9.114 5.473 11.616 0.0092 -0.1931 -1.0172 - 77LEU HD11 1257 9.158 5.552 11.553 0.3775 -1.0009 -1.7751 - 77LEU HD12 1258 9.064 5.514 11.707 1.6409 -0.1000 -0.1571 - 77LEU HD13 1259 9.038 5.418 11.556 0.2812 -1.8858 0.1699 - 77LEU CD2 1260 9.326 5.439 11.736 -0.0651 0.0312 -0.0419 - 77LEU HD21 1261 9.288 5.471 11.835 -0.1507 -1.0096 0.2683 - 77LEU HD22 1262 9.359 5.531 11.683 0.5077 0.2560 0.7019 - 77LEU HD23 1263 9.406 5.367 11.763 -1.1034 -0.4959 1.6216 - 77LEU C 1264 9.510 5.360 11.495 -0.5811 -0.0894 -0.0047 - 77LEU O 1265 9.583 5.371 11.594 -0.0627 -0.4531 -0.3462 - 78ASP N 1266 9.514 5.444 11.390 0.1906 0.1501 0.2161 - 78ASP HN 1267 9.453 5.435 11.311 0.8540 0.0194 -0.2873 - 78ASP CA 1268 9.589 5.566 11.394 0.5587 -0.0602 -0.1797 - 78ASP HA 1269 9.665 5.565 11.471 0.2210 0.2213 0.1502 - 78ASP CB 1270 9.637 5.601 11.252 -0.3038 -0.0003 -0.4473 - 78ASP HB1 1271 9.560 5.566 11.180 0.7981 -1.7268 -0.7901 - 78ASP HB2 1272 9.666 5.705 11.226 3.1409 -0.6417 0.7889 - 78ASP CG 1273 9.767 5.524 11.229 -0.1403 0.1365 0.0050 - 78ASP OD1 1274 9.816 5.507 11.114 -0.0439 -0.8317 0.1957 - 78ASP OD2 1275 9.838 5.503 11.330 0.2008 0.3219 -0.1867 - 78ASP C 1276 9.488 5.666 11.439 0.3222 -0.2472 -0.2915 - 78ASP O 1277 9.384 5.684 11.378 0.1086 -0.1744 0.0937 - 79TYR N 1278 9.514 5.747 11.543 -0.2454 0.1070 -0.4231 - 79TYR HN 1279 9.599 5.724 11.591 -0.0567 1.6104 -0.0273 - 79TYR CA 1280 9.426 5.850 11.587 -0.6549 -0.3675 -0.1142 - 79TYR HA 1281 9.322 5.821 11.593 -0.5488 -0.4702 1.2595 - 79TYR CB 1282 9.472 5.898 11.726 -1.0714 0.1382 -0.1393 - 79TYR HB1 1283 9.429 5.998 11.746 -1.0149 0.1680 -0.1751 - 79TYR HB2 1284 9.579 5.922 11.711 -0.8886 -0.0433 0.9334 - 79TYR CG 1285 9.454 5.826 11.855 -0.2365 -0.1115 -0.1701 - 79TYR CD1 1286 9.394 5.892 11.960 0.2752 0.2943 -0.1371 - 79TYR HD1 1287 9.326 5.974 11.941 2.7206 1.8509 -2.3177 - 79TYR CE1 1288 9.425 5.862 12.090 0.1184 -0.3462 -0.2536 - 79TYR HE1 1289 9.382 5.925 12.166 0.2816 0.3778 -0.7559 - 79TYR CZ 1290 9.516 5.763 12.118 0.0704 -0.3468 -0.0903 - 79TYR OH 1291 9.559 5.725 12.247 -0.3232 -0.0708 0.1187 - 79TYR HH 1292 9.639 5.674 12.238 0.9651 2.3038 -1.9458 - 79TYR CD2 1293 9.534 5.718 11.884 -0.2766 -0.2586 -0.5817 - 79TYR HD2 1294 9.584 5.669 11.802 1.1310 -0.0800 0.1621 - 79TYR CE2 1295 9.564 5.686 12.015 -0.1017 0.1308 -0.5346 - 79TYR HE2 1296 9.643 5.617 12.038 0.6423 0.4135 -2.2362 - 79TYR C 1297 9.436 5.967 11.494 0.2482 -0.0103 0.4265 - 79TYR O 1298 9.347 6.052 11.503 0.1977 -0.0615 0.3718 - 80ARG N 1299 9.531 5.972 11.399 -0.4902 0.0960 -0.3177 - 80ARG HN 1300 9.612 5.917 11.419 -0.8180 -0.0346 0.6509 - 80ARG CA 1301 9.543 6.070 11.296 0.0656 0.5110 0.1555 - 80ARG HA 1302 9.549 6.164 11.349 -2.6973 0.2404 0.9502 - 80ARG CB 1303 9.665 6.036 11.209 -0.4254 -0.1235 -0.2886 - 80ARG HB1 1304 9.685 6.122 11.141 1.0506 -1.3220 -1.3821 - 80ARG HB2 1305 9.640 5.948 11.145 0.4992 0.6691 -1.7360 - 80ARG CG 1306 9.797 6.011 11.281 -0.3389 -0.3842 -0.5287 - 80ARG HG1 1307 9.829 6.100 11.339 -0.3021 -0.0040 -1.1314 - 80ARG HG2 1308 9.781 5.927 11.353 -1.3323 1.6184 1.5775 - 80ARG CD 1309 9.907 5.981 11.179 0.2034 0.0356 -0.0741 - 80ARG HD1 1310 9.923 6.054 11.097 -1.1999 -0.2138 -0.5577 - 80ARG HD2 1311 10.007 5.956 11.221 0.1726 1.9280 1.0813 - 80ARG NE 1312 9.863 5.855 11.112 0.0804 0.1232 -0.1643 - 80ARG HE 1313 9.861 5.769 11.163 1.5460 -0.7424 -1.5327 - 80ARG CZ 1314 9.854 5.833 10.978 -0.6310 -0.3906 -0.0324 - 80ARG NH1 1315 9.857 5.928 10.879 0.1929 -0.1379 0.2358 - 80ARG HH11 1316 9.853 5.907 10.782 2.3736 -0.1958 0.1411 - 80ARG HH12 1317 9.832 6.022 10.899 -2.9532 -0.5455 -1.8720 - 80ARG NH2 1318 9.852 5.705 10.932 0.0198 -0.3264 -0.2442 - 80ARG HH21 1319 9.879 5.695 10.836 1.0750 1.3523 -0.1315 - 80ARG HH22 1320 9.842 5.627 10.994 2.1585 -1.7371 -1.6528 - 80ARG C 1321 9.424 6.066 11.208 0.0872 -0.4592 0.1652 - 80ARG O 1322 9.374 6.167 11.158 -0.1203 -0.8190 -0.3490 - 81ASP N 1323 9.365 5.947 11.186 -0.1427 -0.2136 -0.5412 - 81ASP HN 1324 9.383 5.871 11.247 -0.3834 0.0022 -0.2033 - 81ASP CA 1325 9.239 5.931 11.120 -0.1875 -0.0498 -0.5061 - 81ASP HA 1326 9.216 6.021 11.065 1.3173 1.0230 0.6366 - 81ASP CB 1327 9.243 5.797 11.043 1.2197 -0.1942 -0.1849 - 81ASP HB1 1328 9.326 5.727 11.067 1.5909 0.7402 1.2800 - 81ASP HB2 1329 9.144 5.748 11.042 0.9852 0.2601 1.1890 - 81ASP CG 1330 9.265 5.837 10.898 1.3119 0.0809 -0.0970 - 81ASP OD1 1331 9.215 5.943 10.852 0.6740 -0.3427 -0.3831 - 81ASP OD2 1332 9.319 5.754 10.819 0.1356 -0.2302 -0.5738 - 81ASP C 1333 9.136 5.936 11.227 0.2268 0.3591 -0.1403 - 81ASP O 1334 9.103 5.836 11.291 -0.1561 0.0067 -0.8791 - 82THR N 1335 9.083 6.058 11.250 0.0557 0.2991 -0.2058 - 82THR HN 1336 9.119 6.138 11.203 2.8499 -1.1072 -0.4974 - 82THR CA 1337 8.996 6.096 11.357 0.0119 0.6485 -0.3637 - 82THR HA 1338 9.027 6.056 11.453 -1.1581 -2.2406 -1.1936 - 82THR CB 1339 8.995 6.240 11.397 -0.2117 0.6473 -0.3693 - 82THR HB 1340 8.912 6.255 11.469 -0.8912 -0.8730 -0.8411 - 82THR OG1 1341 8.976 6.318 11.280 0.2132 0.1673 -0.7586 - 82THR HG1 1342 8.884 6.347 11.273 -0.3847 -1.6062 -0.2999 - 82THR CG2 1343 9.134 6.275 11.454 -0.2506 -0.2541 0.2758 - 82THR HG21 1344 9.219 6.248 11.388 -0.1015 -0.0383 0.3803 - 82THR HG22 1345 9.157 6.217 11.546 -0.5015 0.0307 0.5176 - 82THR HG23 1346 9.135 6.384 11.478 0.9373 -0.3848 0.8422 - 82THR C 1347 8.858 6.046 11.333 0.1180 0.0002 0.3243 - 82THR O 1348 8.791 6.012 11.430 -0.3236 -0.0719 -0.0143 - 83GLU N 1349 8.811 6.041 11.207 -0.1776 -0.4345 0.4555 - 83GLU HN 1350 8.865 6.079 11.133 -0.1813 1.5580 1.4625 - 83GLU CA 1351 8.681 5.990 11.173 0.0684 -0.4655 -0.4774 - 83GLU HA 1352 8.615 6.038 11.244 0.7984 -0.1918 0.0199 - 83GLU CB 1353 8.655 6.046 11.032 0.1184 0.2248 -0.2156 - 83GLU HB1 1354 8.705 5.986 10.953 -0.8765 0.9840 -1.4217 - 83GLU HB2 1355 8.697 6.149 11.032 -1.0447 0.6925 -1.3016 - 83GLU CG 1356 8.507 6.074 11.004 -0.0441 -0.5444 -0.1171 - 83GLU HG1 1357 8.502 6.139 10.914 -1.0475 -1.2425 -0.5685 - 83GLU HG2 1358 8.452 6.123 11.087 0.1086 -0.9707 0.2452 - 83GLU CD 1359 8.440 5.940 10.976 -0.2080 -0.5576 0.3339 - 83GLU OE1 1360 8.493 5.859 10.895 -0.5550 0.0905 -0.5370 - 83GLU OE2 1361 8.338 5.915 11.046 -0.1425 -0.7684 0.3722 - 83GLU C 1362 8.670 5.844 11.199 0.2120 -0.4340 -0.2636 - 83GLU O 1363 8.571 5.798 11.257 -0.0413 0.5007 0.0760 - 84LEU N 1364 8.771 5.762 11.167 0.9618 0.3589 0.0687 - 84LEU HN 1365 8.851 5.801 11.123 0.7374 -0.0495 -0.6924 - 84LEU CA 1366 8.799 5.629 11.213 -0.1701 0.1813 0.2528 - 84LEU HA 1367 8.718 5.570 11.173 -0.8497 0.3155 1.4404 - 84LEU CB 1368 8.932 5.575 11.159 -0.3291 0.1138 -0.0649 - 84LEU HB1 1369 9.019 5.633 11.197 -0.4319 0.4538 -0.3509 - 84LEU HB2 1370 8.920 5.591 11.050 -1.0830 0.0129 0.0041 - 84LEU CG 1371 8.960 5.430 11.200 0.1362 0.0448 -0.6202 - 84LEU HG 1372 8.952 5.427 11.311 -1.4176 -0.0563 -0.7321 - 84LEU CD1 1373 8.849 5.337 11.149 -0.3938 0.1882 0.2721 - 84LEU HD11 1374 8.752 5.354 11.200 -0.0003 0.6506 0.8527 - 84LEU HD12 1375 8.838 5.362 11.041 -1.4949 -0.4842 0.2169 - 84LEU HD13 1376 8.874 5.230 11.167 -0.5411 0.3441 1.4057 - 84LEU CD2 1377 9.098 5.381 11.153 -0.0900 -0.8469 -0.3338 - 84LEU HD21 1378 9.113 5.370 11.044 -0.5171 -0.0781 -0.4730 - 84LEU HD22 1379 9.179 5.436 11.205 1.0320 -2.1090 -0.7252 - 84LEU HD23 1380 9.120 5.277 11.186 -0.3630 -0.4062 1.2690 - 84LEU C 1381 8.789 5.617 11.361 -0.5775 0.0331 0.2179 - 84LEU O 1382 8.723 5.529 11.414 -0.0720 -0.2738 0.3409 - 85LEU N 1383 8.857 5.707 11.435 -0.2868 0.5500 -0.6734 - 85LEU HN 1384 8.914 5.774 11.388 0.3164 0.7683 0.3665 - 85LEU CA 1385 8.866 5.712 11.578 -0.1618 0.2129 -0.6624 - 85LEU HA 1386 8.904 5.615 11.607 -2.0850 -0.9420 -1.9789 - 85LEU CB 1387 8.968 5.811 11.634 -0.3163 -0.2010 0.3607 - 85LEU HB1 1388 8.951 5.909 11.584 -3.2648 -1.2822 -0.7179 - 85LEU HB2 1389 9.071 5.774 11.611 -0.3534 -0.0445 -0.0167 - 85LEU CG 1390 8.964 5.844 11.784 -0.2134 0.6413 0.1898 - 85LEU HG 1391 8.870 5.894 11.816 -0.4829 1.2415 -1.5227 - 85LEU CD1 1392 9.071 5.950 11.816 0.6125 0.0577 -0.7050 - 85LEU HD11 1393 9.170 5.918 11.776 0.5939 -0.7854 -0.0868 - 85LEU HD12 1394 9.043 6.039 11.756 0.7182 -0.3753 -1.4020 - 85LEU HD13 1395 9.084 5.975 11.923 0.0258 -0.2485 -0.5516 - 85LEU CD2 1396 8.976 5.716 11.869 -0.3252 0.3193 -0.2846 - 85LEU HD21 1397 9.074 5.668 11.847 -0.5266 0.2205 -0.9816 - 85LEU HD22 1398 8.981 5.743 11.977 -2.3483 -0.7816 0.0744 - 85LEU HD23 1399 8.889 5.648 11.856 0.1853 -0.3726 -0.0557 - 85LEU C 1400 8.732 5.730 11.642 0.0496 0.0620 -0.1845 - 85LEU O 1401 8.690 5.650 11.726 -0.0889 -0.2174 -0.5231 - 86LYS N 1402 8.660 5.833 11.594 0.0209 -0.1705 -0.6556 - 86LYS HN 1403 8.707 5.896 11.533 2.1906 0.4207 1.5897 - 86LYS CA 1404 8.525 5.856 11.634 0.1089 -0.6171 -0.1219 - 86LYS HA 1405 8.524 5.870 11.741 -0.5037 1.4070 -0.3848 - 86LYS CB 1406 8.472 5.988 11.576 0.2641 -0.6708 -0.3854 - 86LYS HB1 1407 8.549 6.061 11.610 1.0007 -0.5525 -2.2574 - 86LYS HB2 1408 8.474 5.992 11.464 1.6601 -1.1883 -0.3857 - 86LYS CG 1409 8.331 6.009 11.631 0.3312 -0.1961 -0.3920 - 86LYS HG1 1410 8.257 5.931 11.600 1.1055 -0.5160 -1.4654 - 86LYS HG2 1411 8.334 6.002 11.742 -1.3373 0.0110 -0.3303 - 86LYS CD 1412 8.269 6.140 11.583 0.2903 -0.1218 -0.1210 - 86LYS HD1 1413 8.332 6.225 11.620 -1.0612 -0.1543 2.2970 - 86LYS HD2 1414 8.175 6.158 11.640 0.3993 -1.4285 0.4533 - 86LYS CE 1415 8.244 6.167 11.435 0.2678 0.0379 -0.0968 - 86LYS HE1 1416 8.193 6.265 11.420 -0.0151 0.0139 0.7612 - 86LYS HE2 1417 8.340 6.183 11.382 1.2984 0.4937 1.8856 - 86LYS NZ 1418 8.159 6.061 11.376 -0.0844 0.4253 -0.2720 - 86LYS HZ1 1419 8.067 6.063 11.426 0.5978 -1.3129 1.0517 - 86LYS HZ2 1420 8.196 5.964 11.382 -1.5504 -0.0443 1.7528 - 86LYS HZ3 1421 8.153 6.073 11.273 -0.1168 0.4125 -0.2767 - 86LYS C 1422 8.435 5.739 11.616 -0.3162 -0.3473 0.2780 - 86LYS O 1423 8.349 5.707 11.698 -0.1993 -0.3109 0.4172 - 87PHE N 1424 8.457 5.660 11.510 -0.0338 -0.0975 0.1488 - 87PHE HN 1425 8.535 5.675 11.449 -0.8191 2.2579 -0.2398 - 87PHE CA 1426 8.370 5.551 11.479 -0.0016 -0.1266 0.1514 - 87PHE HA 1427 8.272 5.585 11.509 0.0228 0.1952 -0.1198 - 87PHE CB 1428 8.374 5.533 11.326 -0.0334 -0.0366 0.1395 - 87PHE HB1 1429 8.456 5.463 11.301 0.6285 0.7328 0.1674 - 87PHE HB2 1430 8.395 5.626 11.268 0.3935 0.3646 0.9320 - 87PHE CG 1431 8.237 5.492 11.283 0.0619 0.0240 -0.2243 - 87PHE CD1 1432 8.131 5.580 11.295 0.3075 0.2517 0.2318 - 87PHE HD1 1433 8.144 5.683 11.326 -1.2982 0.2776 0.8069 - 87PHE CE1 1434 8.005 5.526 11.286 0.4687 -0.0101 -0.4841 - 87PHE HE1 1435 7.926 5.598 11.302 0.0115 -0.1652 -2.0342 - 87PHE CZ 1436 7.981 5.396 11.250 0.1070 0.0101 -0.3418 - 87PHE HZ 1437 7.879 5.361 11.238 0.4574 -0.0644 -3.1672 - 87PHE CD2 1438 8.215 5.363 11.243 -0.0373 -0.0426 0.0561 - 87PHE HD2 1439 8.299 5.296 11.234 0.6170 0.7182 0.4970 - 87PHE CE2 1440 8.088 5.315 11.220 0.0385 -0.1246 -0.2148 - 87PHE HE2 1441 8.087 5.208 11.207 -0.8908 0.1271 -2.1521 - 87PHE C 1442 8.399 5.426 11.555 0.1245 0.1228 0.5095 - 87PHE O 1443 8.310 5.357 11.604 -0.2534 0.2940 0.0569 - 88VAL N 1444 8.524 5.390 11.589 0.4966 0.4933 -0.4321 - 88VAL HN 1445 8.605 5.438 11.558 0.5215 0.2657 -0.6964 - 88VAL CA 1446 8.547 5.296 11.695 -0.0219 0.3418 -0.4569 - 88VAL HA 1447 8.476 5.219 11.670 -0.6493 1.4275 -2.0506 - 88VAL CB 1448 8.678 5.226 11.711 -0.1099 0.2913 0.0945 - 88VAL HB 1449 8.688 5.182 11.813 -3.8232 0.6383 0.6319 - 88VAL CG1 1450 8.684 5.103 11.619 0.2990 -0.1262 0.6843 - 88VAL HG11 1451 8.686 5.131 11.511 -1.7034 1.3933 1.0370 - 88VAL HG12 1452 8.769 5.034 11.642 0.4197 -0.3965 -0.5144 - 88VAL HG13 1453 8.594 5.038 11.631 0.3700 -0.1843 0.9129 - 88VAL CG2 1454 8.790 5.330 11.698 0.6625 -0.5086 0.3402 - 88VAL HG21 1455 8.885 5.275 11.714 -0.6070 -3.2782 -1.4937 - 88VAL HG22 1456 8.789 5.368 11.594 -1.3476 -1.0601 0.1642 - 88VAL HG23 1457 8.791 5.416 11.769 0.8664 -0.7860 0.6700 - 88VAL C 1458 8.501 5.343 11.829 0.5721 -0.3425 -0.0050 - 88VAL O 1459 8.438 5.265 11.899 0.5679 -0.4457 -0.1332 - 89LEU N 1460 8.528 5.467 11.873 -0.0475 -0.1970 -0.0344 - 89LEU HN 1461 8.590 5.526 11.821 -0.4019 -0.2884 -0.5646 - 89LEU CA 1462 8.476 5.507 12.000 0.4633 -0.0307 0.1276 - 89LEU HA 1463 8.508 5.427 12.066 -1.3431 0.4280 1.5775 - 89LEU CB 1464 8.550 5.632 12.051 1.0135 -0.1609 -0.3300 - 89LEU HB1 1465 8.652 5.641 12.010 0.7943 -1.9561 -1.2946 - 89LEU HB2 1466 8.502 5.723 12.010 1.2518 0.6569 1.2150 - 89LEU CG 1467 8.565 5.638 12.204 -0.5599 -0.5725 -0.1608 - 89LEU HG 1468 8.612 5.734 12.232 -0.4502 -0.6229 -0.1724 - 89LEU CD1 1469 8.442 5.634 12.296 -0.1499 0.2511 0.4245 - 89LEU HD11 1470 8.370 5.707 12.253 0.4623 -0.4368 -1.7666 - 89LEU HD12 1471 8.393 5.535 12.303 1.4949 -0.3891 2.8549 - 89LEU HD13 1472 8.471 5.660 12.401 1.4341 -0.0008 0.0445 - 89LEU CD2 1473 8.667 5.531 12.247 0.1542 0.1508 -0.0552 - 89LEU HD21 1474 8.769 5.570 12.230 0.2652 0.0779 0.4188 - 89LEU HD22 1475 8.658 5.501 12.354 0.4876 -2.1275 -0.6811 - 89LEU HD23 1476 8.663 5.441 12.183 -0.8540 -0.5558 0.9876 - 89LEU C 1477 8.327 5.513 12.008 0.4734 0.0959 0.1635 - 89LEU O 1478 8.264 5.470 12.104 0.3823 -0.1118 0.0135 - 90GLN N 1479 8.261 5.562 11.902 0.2298 -0.5247 0.0287 - 90GLN HN 1480 8.308 5.603 11.824 -0.7301 -1.2290 -0.9233 - 90GLN CA 1481 8.119 5.557 11.889 0.2543 0.0291 -0.4743 - 90GLN HA 1482 8.077 5.600 11.979 3.4241 -2.5336 2.2379 - 90GLN CB 1483 8.083 5.633 11.761 0.2017 0.2447 -0.3362 - 90GLN HB1 1484 8.125 5.736 11.767 -0.8996 0.5933 1.4345 - 90GLN HB2 1485 8.137 5.579 11.680 0.5342 0.4747 -0.2606 - 90GLN CG 1486 7.936 5.629 11.716 0.3757 -0.8301 -0.8194 - 90GLN HG1 1487 7.902 5.529 11.682 -2.5834 -0.0648 -0.0803 - 90GLN HG2 1488 7.872 5.668 11.798 -2.4624 0.2509 -3.5293 - 90GLN CD 1489 7.926 5.723 11.597 -0.3967 0.0770 -0.0282 - 90GLN OE1 1490 8.025 5.773 11.543 0.1656 -0.3489 0.6094 - 90GLN NE2 1491 7.799 5.764 11.570 -0.2099 0.4875 -0.3086 - 90GLN HE21 1492 7.772 5.835 11.506 -0.2175 0.8102 0.0625 - 90GLN HE22 1493 7.732 5.740 11.640 -2.8561 -0.6614 -3.1895 - 90GLN C 1494 8.060 5.420 11.894 0.1957 0.0761 0.2012 - 90GLN O 1495 7.958 5.395 11.958 0.4711 -0.2442 0.5108 - 91SER N 1496 8.122 5.322 11.826 -0.2240 0.0085 -0.0839 - 91SER HN 1497 8.213 5.339 11.790 -0.1849 0.3223 0.1594 - 91SER CA 1498 8.078 5.187 11.839 0.3580 -0.1714 0.0147 - 91SER HA 1499 7.970 5.185 11.831 0.5382 -0.2419 -2.5138 - 91SER CB 1500 8.126 5.094 11.727 0.1855 -0.0380 -0.1705 - 91SER HB1 1501 8.234 5.066 11.735 0.5068 1.0691 -0.6177 - 91SER HB2 1502 8.113 5.150 11.632 -0.9701 1.1687 0.7026 - 91SER OG 1503 8.045 4.978 11.718 0.3425 -0.1688 0.0567 - 91SER HG1 1504 8.032 4.951 11.809 -0.9434 -0.6396 -0.2522 - 91SER C 1505 8.111 5.115 11.966 -0.1076 0.1077 0.2939 - 91SER O 1506 8.033 5.033 12.013 0.0363 -0.3673 -0.2868 - 92ILE N 1507 8.227 5.146 12.028 0.0635 -0.0845 0.0741 - 92ILE HN 1508 8.304 5.202 11.997 -0.4529 0.4244 -0.2989 - 92ILE CA 1509 8.261 5.083 12.151 0.3686 0.0227 0.0461 - 92ILE HA 1510 8.243 4.978 12.134 1.4551 -0.4553 1.8046 - 92ILE CB 1511 8.408 5.103 12.172 0.4057 0.0412 -0.1785 - 92ILE HB 1512 8.463 5.094 12.076 0.5063 -1.5694 0.0388 - 92ILE CG2 1513 8.454 5.235 12.238 -0.2364 0.2621 -0.1791 - 92ILE HG21 1514 8.441 5.234 12.348 -0.0013 -2.2838 -0.1527 - 92ILE HG22 1515 8.395 5.319 12.196 -0.0870 0.6109 0.3221 - 92ILE HG23 1516 8.562 5.251 12.217 -0.0699 -0.6965 -0.1022 - 92ILE CG1 1517 8.461 4.984 12.254 0.2425 -0.4177 -0.7604 - 92ILE HG11 1518 8.418 4.889 12.215 -0.5666 -0.3249 -0.0578 - 92ILE HG12 1519 8.418 4.991 12.356 1.1988 -0.3758 -0.3540 - 92ILE CD 1520 8.614 4.982 12.262 0.2321 0.1426 -0.3150 - 92ILE HD1 1521 8.657 5.076 12.304 -0.2786 0.0703 0.3669 - 92ILE HD2 1522 8.646 4.976 12.156 -0.3117 0.2700 -0.4836 - 92ILE HD3 1523 8.659 4.903 12.326 -0.3313 0.4889 0.5163 - 92ILE C 1524 8.182 5.124 12.270 0.2806 0.4178 -0.1476 - 92ILE O 1525 8.143 5.043 12.354 0.4831 0.1770 -0.2811 - 93LYS N 1526 8.148 5.254 12.283 0.0793 0.3656 -0.1631 - 93LYS HN 1527 8.201 5.321 12.233 -1.7472 2.8118 1.1758 - 93LYS CA 1528 8.072 5.295 12.397 0.0375 -0.1923 0.0166 - 93LYS HA 1529 8.104 5.239 12.484 0.2498 -0.9128 -0.5310 - 93LYS CB 1530 8.085 5.445 12.426 0.0048 -0.1163 -0.3715 - 93LYS HB1 1531 8.190 5.463 12.459 -0.3696 1.7406 -0.1840 - 93LYS HB2 1532 8.025 5.479 12.514 0.8397 0.7556 -0.1303 - 93LYS CG 1533 8.054 5.543 12.313 0.4153 0.2849 -0.1274 - 93LYS HG1 1534 8.141 5.613 12.310 0.4549 0.1848 -1.2851 - 93LYS HG2 1535 8.054 5.484 12.219 -1.0434 1.1711 -0.7005 - 93LYS CD 1536 7.917 5.610 12.329 0.0520 -0.4478 -0.1343 - 93LYS HD1 1537 7.844 5.528 12.319 -0.3934 0.1225 -1.6201 - 93LYS HD2 1538 7.902 5.648 12.432 0.7264 -2.8201 0.8572 - 93LYS CE 1539 7.886 5.723 12.230 0.2643 0.4014 0.7758 - 93LYS HE1 1540 7.939 5.814 12.265 -0.0358 1.2582 -1.0234 - 93LYS HE2 1541 7.929 5.692 12.133 0.9351 -1.0170 1.5199 - 93LYS NZ 1542 7.741 5.748 12.226 0.3034 0.5069 0.1440 - 93LYS HZ1 1543 7.716 5.811 12.147 0.5726 1.2315 0.6389 - 93LYS HZ2 1544 7.700 5.780 12.316 0.4565 -1.8998 1.0788 - 93LYS HZ3 1545 7.697 5.657 12.200 -1.1305 0.2928 3.2038 - 93LYS C 1546 7.926 5.265 12.385 0.1613 -0.6987 -0.2398 - 93LYS O 1547 7.857 5.263 12.487 0.2704 0.1761 -0.1484 - 94SER N 1548 7.875 5.256 12.261 -0.6197 0.3466 0.0016 - 94SER HN 1549 7.930 5.293 12.186 -2.7892 2.2944 -0.6229 - 94SER CA 1550 7.743 5.208 12.234 -0.4560 0.1825 -0.4977 - 94SER HA 1551 7.666 5.271 12.275 0.5348 0.2690 1.2384 - 94SER CB 1552 7.726 5.212 12.081 -0.1422 -0.7409 -0.5566 - 94SER HB1 1553 7.757 5.315 12.052 -0.1131 -0.2147 1.3086 - 94SER HB2 1554 7.797 5.143 12.032 1.0883 0.8958 -1.1167 - 94SER OG 1555 7.595 5.182 12.035 -0.2330 -0.6577 -0.3545 - 94SER HG1 1556 7.561 5.268 12.009 3.0682 0.1486 -2.0904 - 94SER C 1557 7.714 5.074 12.292 0.1265 0.3226 0.1356 - 94SER O 1558 7.615 5.054 12.362 0.1016 0.2184 0.0687 - 95TYR N 1559 7.802 4.976 12.267 -0.3398 -0.0106 -0.1683 - 95TYR HN 1560 7.882 4.983 12.208 -0.0767 2.5575 0.4883 - 95TYR CA 1561 7.786 4.848 12.329 0.2168 0.1932 0.3937 - 95TYR HA 1562 7.683 4.834 12.357 0.5317 -0.3738 1.2667 - 95TYR CB 1563 7.804 4.739 12.221 -0.1244 -0.2113 0.7465 - 95TYR HB1 1564 7.745 4.770 12.132 -0.2708 0.6546 1.1449 - 95TYR HB2 1565 7.752 4.648 12.259 -0.5896 0.3133 1.3672 - 95TYR CG 1566 7.936 4.691 12.171 -0.6650 -0.8208 -0.0867 - 95TYR CD1 1567 7.935 4.596 12.071 -0.9303 0.0132 -0.8802 - 95TYR HD1 1568 7.840 4.570 12.027 -0.6676 -2.0078 -0.2661 - 95TYR CE1 1569 8.048 4.521 12.046 -0.5070 0.3384 0.0157 - 95TYR HE1 1570 8.051 4.441 11.973 -1.0302 -0.0741 0.4493 - 95TYR CZ 1571 8.167 4.555 12.106 -0.4177 -0.2431 0.1514 - 95TYR OH 1572 8.283 4.483 12.073 -0.3314 -0.0949 0.1278 - 95TYR HH 1573 8.251 4.412 12.016 -0.7828 -0.8237 1.2836 - 95TYR CD2 1574 8.053 4.724 12.234 -0.6141 0.2170 -0.7422 - 95TYR HD2 1575 8.063 4.785 12.322 -4.2608 -0.0196 -0.1860 - 95TYR CE2 1576 8.169 4.661 12.194 -0.5560 -0.1655 0.0669 - 95TYR HE2 1577 8.260 4.687 12.246 -1.3296 -2.2883 2.5458 - 95TYR C 1578 7.854 4.836 12.461 0.3731 -0.3122 0.2707 - 95TYR O 1579 7.831 4.735 12.527 0.0984 -0.7346 -0.4602 - 96ALA N 1580 7.927 4.937 12.511 0.2446 -0.2429 0.3124 - 96ALA HN 1581 7.960 5.011 12.453 -1.6302 -1.0871 -1.8317 - 96ALA CA 1582 7.974 4.940 12.646 0.2769 -0.0157 0.3056 - 96ALA HA 1583 8.028 4.852 12.680 -1.6676 -0.1920 2.9890 - 96ALA CB 1584 8.081 5.048 12.674 0.0434 0.3571 -0.2412 - 96ALA HB1 1585 8.133 5.037 12.771 -0.0367 -0.7208 -0.3166 - 96ALA HB2 1586 8.154 5.047 12.591 0.0335 -0.9314 -0.2454 - 96ALA HB3 1587 8.033 5.148 12.670 -0.4980 0.0898 -0.5074 - 96ALA C 1588 7.866 4.958 12.748 -0.2253 -0.2920 -0.1806 - 96ALA O 1589 7.860 4.896 12.854 0.4275 0.5355 0.3426 - 97ARG N 1590 7.768 5.044 12.716 -0.1910 -0.0441 0.3908 - 97ARG HN 1591 7.778 5.106 12.639 -1.1749 -0.1359 0.1869 - 97ARG CA 1592 7.671 5.085 12.813 -0.2652 -0.2096 0.3962 - 97ARG HA 1593 7.712 5.085 12.913 1.4557 0.5174 -0.3067 - 97ARG CB 1594 7.607 5.220 12.778 0.2582 -0.1521 -0.3756 - 97ARG HB1 1595 7.508 5.201 12.730 0.8890 0.0581 -1.7433 - 97ARG HB2 1596 7.669 5.258 12.694 0.1394 0.0538 -0.3691 - 97ARG CG 1597 7.611 5.320 12.893 -0.0769 -0.7954 0.1982 - 97ARG HG1 1598 7.711 5.320 12.942 1.3446 -1.0321 -2.7341 - 97ARG HG2 1599 7.595 5.423 12.853 0.7735 0.1327 2.1823 - 97ARG CD 1600 7.510 5.284 13.003 0.0842 -0.5452 0.4324 - 97ARG HD1 1601 7.412 5.248 12.963 0.6425 -0.6776 -0.8432 - 97ARG HD2 1602 7.544 5.206 13.075 -0.7498 -1.9928 -0.7190 - 97ARG NE 1603 7.485 5.400 13.092 0.3587 -0.1125 -0.0593 - 97ARG HE 1604 7.510 5.402 13.189 -0.6641 -1.2435 0.2243 - 97ARG CZ 1605 7.425 5.517 13.056 0.1531 -0.3228 -0.3973 - 97ARG NH1 1606 7.364 5.527 12.934 0.3356 0.3192 -0.4324 - 97ARG HH11 1607 7.328 5.617 12.910 -1.0579 -0.1086 0.0355 - 97ARG HH12 1608 7.376 5.457 12.863 -0.6743 -0.4613 0.1559 - 97ARG NH2 1609 7.420 5.624 13.141 -0.0781 -0.2776 -0.4653 - 97ARG HH21 1610 7.386 5.710 13.103 -0.1048 -0.9457 -1.9720 - 97ARG HH22 1611 7.484 5.625 13.218 -1.2271 -1.0762 0.5116 - 97ARG C 1612 7.562 4.985 12.827 -0.6179 0.1431 0.1307 - 97ARG O 1613 7.491 4.978 12.927 -0.6043 -0.2621 0.1093 - 98SER N 1614 7.547 4.893 12.729 0.7892 -0.4976 0.5164 - 98SER HN 1615 7.613 4.896 12.654 3.5043 1.5105 2.9131 - 98SER CA 1616 7.477 4.770 12.746 -0.0579 -0.0400 0.3645 - 98SER HA 1617 7.406 4.785 12.826 0.6311 -0.8678 1.1300 - 98SER CB 1618 7.403 4.740 12.615 -0.3836 0.3206 0.4655 - 98SER HB1 1619 7.339 4.650 12.618 -0.4399 0.4097 1.8327 - 98SER HB2 1620 7.332 4.823 12.593 -0.4390 -0.3227 -1.8076 - 98SER OG 1621 7.491 4.734 12.504 -0.1374 -0.1070 0.6845 - 98SER HG1 1622 7.437 4.734 12.425 3.3053 0.9099 -1.7002 - 98SER C 1623 7.562 4.652 12.780 0.1209 0.0655 0.2707 - 98SER O 1624 7.517 4.538 12.786 0.4727 -0.0563 0.5391 - 99LYS N 1625 7.688 4.681 12.819 0.0975 0.1816 0.2663 - 99LYS HN 1626 7.732 4.768 12.799 -0.7496 0.1266 -1.9329 - 99LYS CA 1627 7.767 4.593 12.899 0.3346 0.5121 0.3955 - 99LYS HA 1628 7.709 4.512 12.940 -0.2426 2.1185 2.8139 - 99LYS CB 1629 7.885 4.533 12.821 0.1872 0.1490 0.4513 - 99LYS HB1 1630 7.951 4.484 12.896 -1.0182 0.8763 2.0127 - 99LYS HB2 1631 7.934 4.617 12.768 -0.6178 1.3108 1.5417 - 99LYS CG 1632 7.835 4.420 12.730 0.2626 0.4613 0.0256 - 99LYS HG1 1633 7.771 4.350 12.788 -1.4466 1.8714 -0.1398 - 99LYS HG2 1634 7.764 4.473 12.662 1.8522 0.8795 -1.3070 - 99LYS CD 1635 7.943 4.340 12.658 -0.1690 -0.4436 0.3912 - 99LYS HD1 1636 8.021 4.308 12.730 -1.7805 -2.9326 1.0722 - 99LYS HD2 1637 7.990 4.403 12.580 1.7461 1.2721 2.9675 - 99LYS CE 1638 7.872 4.219 12.594 -0.3571 -0.2473 0.2228 - 99LYS HE1 1639 7.948 4.153 12.548 -0.9275 -0.4217 -0.4694 - 99LYS HE2 1640 7.815 4.160 12.669 1.0913 0.1996 1.6968 - 99LYS NZ 1641 7.778 4.261 12.489 -0.2040 0.1597 0.2483 - 99LYS HZ1 1642 7.824 4.336 12.434 0.7278 -0.7721 -0.2572 - 99LYS HZ2 1643 7.767 4.178 12.427 -0.0335 0.5852 -0.3568 - 99LYS HZ3 1644 7.684 4.292 12.520 -0.1661 0.1838 0.3415 - 99LYS C 1645 7.803 4.668 13.023 -0.1268 0.6770 0.4333 - 99LYS O 1646 7.907 4.636 13.082 -0.2089 -0.1534 0.1302 - 100ARG N 1647 7.717 4.757 13.073 -0.4043 0.8821 -0.4224 - 100ARG HN 1648 7.635 4.775 13.018 -0.3557 1.2478 -0.3797 - 100ARG CA 1649 7.717 4.813 13.205 -0.3943 0.6612 -0.3292 - 100ARG HA 1650 7.669 4.908 13.185 1.3591 1.5682 -0.2595 - 100ARG CB 1651 7.627 4.734 13.302 -0.2022 -0.1871 -0.8438 - 100ARG HB1 1652 7.619 4.806 13.386 2.7542 0.1630 -0.8447 - 100ARG HB2 1653 7.676 4.640 13.334 -0.2441 0.4422 1.0655 - 100ARG CG 1654 7.490 4.694 13.246 -0.7343 0.0089 0.3245 - 100ARG HG1 1655 7.439 4.789 13.219 -1.3481 -0.2206 0.6819 - 100ARG HG2 1656 7.495 4.637 13.151 1.2945 -0.4263 0.6993 - 100ARG CD 1657 7.410 4.607 13.344 -0.2159 -0.3139 0.4611 - 100ARG HD1 1658 7.464 4.512 13.362 0.8308 0.1462 -0.1935 - 100ARG HD2 1659 7.311 4.577 13.303 -0.7832 -0.0471 1.6275 - 100ARG NE 1660 7.394 4.680 13.473 -0.4220 0.3927 0.0371 - 100ARG HE 1661 7.464 4.667 13.543 -0.8614 0.3971 0.4686 - 100ARG CZ 1662 7.292 4.764 13.506 -0.1666 0.6826 0.1076 - 100ARG NH1 1663 7.319 4.868 13.590 0.3325 0.7904 -0.1845 - 100ARG HH11 1664 7.404 4.869 13.642 0.4304 -1.7424 -0.3045 - 100ARG HH12 1665 7.240 4.929 13.601 0.0805 0.6385 -1.2215 - 100ARG NH2 1666 7.175 4.776 13.437 -0.0395 0.0138 -0.2116 - 100ARG HH21 1667 7.189 4.758 13.339 -2.4965 -2.5656 -0.1279 - 100ARG HH22 1668 7.106 4.845 13.459 1.2202 1.4044 -0.6335 - 100ARG C 1669 7.852 4.850 13.254 -0.1308 -0.2621 -0.3797 - 100ARG O 1670 7.876 4.833 13.374 -0.1980 -0.0371 -0.3346 - 101ALA N 1671 7.938 4.907 13.168 0.0741 0.2043 0.1312 - 101ALA HN 1672 7.904 4.922 13.075 1.5845 0.1162 -0.4308 - 101ALA CA 1673 8.072 4.938 13.205 0.1878 -0.1759 0.0424 - 101ALA HA 1674 8.097 4.878 13.291 1.2803 0.1355 -0.0466 - 101ALA CB 1675 8.176 4.921 13.093 0.3353 0.2154 0.1089 - 101ALA HB1 1676 8.207 5.016 13.044 -0.8370 0.1865 -0.6801 - 101ALA HB2 1677 8.125 4.860 13.016 1.2373 -0.1788 -0.1805 - 101ALA HB3 1678 8.265 4.871 13.137 0.7124 1.3290 0.6203 - 101ALA C 1679 8.083 5.078 13.257 -0.1625 -0.1306 -0.0145 - 101ALA O 1680 8.030 5.175 13.204 -0.1009 -0.2471 -0.2795 - 102VAL N 1681 8.150 5.102 13.371 -0.2621 0.0296 0.0217 - 102VAL HN 1682 8.192 5.023 13.416 2.2069 1.2864 -0.0671 - 102VAL CA 1683 8.155 5.227 13.439 0.5896 -0.1386 0.2562 - 102VAL HA 1684 8.063 5.282 13.426 -0.0555 -0.8006 1.9593 - 102VAL CB 1685 8.176 5.217 13.587 0.7316 -0.4091 0.2207 - 102VAL HB 1686 8.170 5.313 13.643 -1.8059 0.3730 -1.3833 - 102VAL CG1 1687 8.058 5.133 13.638 -0.0425 0.0222 -0.8724 - 102VAL HG11 1688 7.965 5.180 13.598 -1.6412 -1.4695 1.0618 - 102VAL HG12 1689 8.053 5.133 13.749 -2.2965 -0.3132 -0.9549 - 102VAL HG13 1690 8.062 5.028 13.602 0.5265 -0.9454 2.0081 - 102VAL CG2 1691 8.314 5.156 13.621 0.5069 -1.1489 -0.2012 - 102VAL HG21 1692 8.393 5.232 13.603 1.1796 -1.4057 1.6766 - 102VAL HG22 1693 8.335 5.064 13.561 0.3748 -0.1398 -1.8171 - 102VAL HG23 1694 8.316 5.125 13.727 -0.8151 2.8423 0.9754 - 102VAL C 1695 8.257 5.318 13.380 -0.0479 0.2516 -0.2280 - 102VAL O 1696 8.236 5.439 13.383 -0.0933 0.2402 -0.2824 - 103PHE N 1697 8.364 5.262 13.320 0.0377 0.1962 -0.0381 - 103PHE HN 1698 8.376 5.166 13.341 0.2354 0.3823 0.7026 - 103PHE CA 1699 8.459 5.319 13.229 0.2557 -0.0574 0.0322 - 103PHE HA 1700 8.413 5.410 13.196 -0.2624 -0.3705 -0.1218 - 103PHE CB 1701 8.593 5.359 13.292 0.1778 0.2669 -0.0148 - 103PHE HB1 1702 8.562 5.441 13.361 -0.5166 0.3837 -0.4743 - 103PHE HB2 1703 8.666 5.401 13.218 0.4803 0.6456 0.4922 - 103PHE CG 1704 8.662 5.252 13.369 -0.2532 0.2846 0.3963 - 103PHE CD1 1705 8.741 5.292 13.475 0.1465 -0.2024 0.2809 - 103PHE HD1 1706 8.748 5.399 13.487 0.1669 -0.2026 0.2907 - 103PHE CE1 1707 8.822 5.202 13.540 -0.3847 -0.4157 0.6505 - 103PHE HE1 1708 8.886 5.234 13.620 -0.7787 -0.0379 0.8190 - 103PHE CZ 1709 8.832 5.071 13.499 0.5238 -0.2191 0.2427 - 103PHE HZ 1710 8.898 4.998 13.545 -1.1274 -1.3341 0.8574 - 103PHE CD2 1711 8.673 5.122 13.326 0.1087 0.3394 0.3158 - 103PHE HD2 1712 8.639 5.083 13.231 -0.9687 1.4398 0.2513 - 103PHE CE2 1713 8.759 5.035 13.389 -0.0499 0.2807 0.4476 - 103PHE HE2 1714 8.779 4.935 13.353 3.5193 1.6031 -1.3248 - 103PHE C 1715 8.473 5.241 13.103 -0.2717 -0.0604 -0.0219 - 103PHE O 1716 8.449 5.120 13.101 0.1768 -0.1434 -0.4988 - 104VAL N 1717 8.525 5.308 12.999 0.2624 0.0568 0.3225 - 104VAL HN 1718 8.514 5.407 12.997 -2.9904 -0.2880 0.2894 - 104VAL CA 1719 8.609 5.243 12.903 0.2611 0.6026 -0.0522 - 104VAL HA 1720 8.607 5.135 12.905 -2.1102 0.6571 0.6393 - 104VAL CB 1721 8.579 5.265 12.757 -0.0342 -0.0695 -0.0947 - 104VAL HB 1722 8.648 5.205 12.695 -0.6795 -1.2165 0.2978 - 104VAL CG1 1723 8.433 5.227 12.729 -0.1193 -0.1709 0.4719 - 104VAL HG11 1724 8.422 5.184 12.627 -0.3949 -0.2441 0.5321 - 104VAL HG12 1725 8.395 5.153 12.803 -0.6306 1.2968 1.6884 - 104VAL HG13 1726 8.366 5.316 12.740 1.0699 0.8761 -0.8012 - 104VAL CG2 1727 8.586 5.416 12.729 -0.7112 -0.0244 -0.0053 - 104VAL HG21 1728 8.541 5.438 12.630 -3.1492 -0.4590 1.0038 - 104VAL HG22 1729 8.530 5.481 12.800 -1.0230 0.4122 -0.6325 - 104VAL HG23 1730 8.692 5.445 12.710 0.0960 0.8122 5.6266 - 104VAL C 1731 8.739 5.305 12.942 0.4460 -0.0373 0.3276 - 104VAL O 1732 8.739 5.427 12.953 0.1623 -0.0490 0.5074 - 105THR N 1733 8.843 5.225 12.970 0.3498 -0.1608 0.3292 - 105THR HN 1734 8.842 5.125 12.977 0.9700 -0.2535 -0.8749 - 105THR CA 1735 8.975 5.277 12.986 0.1102 0.4511 0.2340 - 105THR HA 1736 8.974 5.385 12.973 0.9463 0.4150 -0.1627 - 105THR CB 1737 9.045 5.239 13.113 -0.0100 -0.1232 0.1307 - 105THR HB 1738 9.156 5.240 13.105 0.0229 -0.3634 0.5469 - 105THR OG1 1739 9.007 5.110 13.159 -0.0394 0.0036 0.4549 - 105THR HG1 1740 8.999 5.110 13.255 -2.2816 -0.9480 0.2631 - 105THR CG2 1741 9.019 5.341 13.225 0.5287 0.3013 -0.1350 - 105THR HG21 1742 8.911 5.358 13.242 0.2522 -0.7196 -0.8222 - 105THR HG22 1743 9.063 5.311 13.322 1.3877 -2.1619 -1.2749 - 105THR HG23 1744 9.071 5.433 13.191 -2.0778 1.4213 -1.1399 - 105THR C 1745 9.060 5.240 12.869 0.1221 0.2332 0.3066 - 105THR O 1746 9.070 5.123 12.832 0.0568 0.0960 0.7338 - 106PHE N 1747 9.126 5.338 12.804 -0.1045 -0.0192 -0.2939 - 106PHE HN 1748 9.113 5.436 12.805 -1.7275 -0.2119 -1.7383 - 106PHE CA 1749 9.228 5.297 12.712 0.2735 0.3490 -0.0488 - 106PHE HA 1750 9.269 5.205 12.751 -0.6137 0.1391 0.3665 - 106PHE CB 1751 9.189 5.267 12.567 0.4863 0.1256 -0.0578 - 106PHE HB1 1752 9.270 5.215 12.510 2.2698 2.4299 0.3765 - 106PHE HB2 1753 9.103 5.197 12.566 -1.4083 2.4684 -2.1007 - 106PHE CG 1754 9.138 5.386 12.493 -0.9030 -0.5958 -0.2708 - 106PHE CD1 1755 9.194 5.409 12.370 -0.2250 0.2119 0.1776 - 106PHE HD1 1756 9.279 5.349 12.341 0.4419 1.2693 0.0089 - 106PHE CE1 1757 9.134 5.498 12.284 0.4937 0.2407 -0.2963 - 106PHE HE1 1758 9.186 5.521 12.192 1.2687 -0.9064 -0.1418 - 106PHE CZ 1759 9.024 5.573 12.319 0.0378 -0.2131 -0.7755 - 106PHE HZ 1760 8.988 5.650 12.253 0.0370 -0.0342 -0.5687 - 106PHE CD2 1761 9.025 5.457 12.526 0.1029 0.9189 -0.0603 - 106PHE HD2 1762 8.977 5.435 12.620 1.8978 -1.2265 0.3756 - 106PHE CE2 1763 8.967 5.549 12.442 0.0817 0.3783 -0.6369 - 106PHE HE2 1764 8.870 5.590 12.466 0.5113 0.5395 0.8398 - 106PHE C 1765 9.346 5.389 12.710 0.6768 -0.1680 -0.2958 - 106PHE O 1766 9.337 5.512 12.708 0.2124 -0.1966 -0.1147 - 107ASP N 1767 9.460 5.318 12.711 0.3679 -0.6634 -0.4704 - 107ASP HN 1768 9.476 5.224 12.738 -0.2192 -0.9148 -1.0006 - 107ASP CA 1769 9.580 5.377 12.660 0.0751 0.2204 -0.1406 - 107ASP HA 1770 9.558 5.472 12.613 -0.6643 -0.1997 -0.6384 - 107ASP CB 1771 9.679 5.405 12.774 -0.4391 -0.3594 0.4445 - 107ASP HB1 1772 9.773 5.455 12.742 0.4366 -0.9445 2.0777 - 107ASP HB2 1773 9.628 5.485 12.833 0.3920 0.4037 0.1289 - 107ASP CG 1774 9.719 5.286 12.860 0.2468 -0.4553 -0.0202 - 107ASP OD1 1775 9.629 5.227 12.925 0.2496 -0.3295 0.1141 - 107ASP OD2 1776 9.838 5.244 12.863 0.4866 0.2549 0.4022 - 107ASP C 1777 9.630 5.280 12.559 0.2355 0.1159 0.0366 - 107ASP O 1778 9.672 5.168 12.589 -0.4087 -0.2552 -0.4534 - 108PRO N 1779 9.632 5.309 12.432 -0.3411 0.2717 0.0623 - 108PRO CD 1780 9.565 5.421 12.368 -0.2293 0.3681 0.1311 - 108PRO HD1 1781 9.467 5.436 12.418 -0.8776 -0.7793 -0.8018 - 108PRO HD2 1782 9.632 5.507 12.387 0.8379 -0.8173 1.7922 - 108PRO CA 1783 9.726 5.251 12.340 0.1407 0.7835 0.2351 - 108PRO HA 1784 9.704 5.145 12.333 1.0765 0.5240 1.2826 - 108PRO CB 1785 9.695 5.317 12.206 0.0626 0.0145 -0.1215 - 108PRO HB1 1786 9.698 5.241 12.125 0.1565 0.1589 -0.2547 - 108PRO HB2 1787 9.767 5.397 12.180 0.1969 -0.6495 -1.8269 - 108PRO CG 1788 9.556 5.381 12.220 0.0442 -0.0958 0.2350 - 108PRO HG1 1789 9.474 5.308 12.202 0.7578 -0.7264 -0.4608 - 108PRO HG2 1790 9.543 5.472 12.158 -0.8288 -0.2258 0.2292 - 108PRO C 1791 9.869 5.272 12.374 0.3878 -0.1007 -0.2449 - 108PRO O 1792 9.897 5.366 12.449 -0.5586 0.1850 -0.2332 - 109SER N 1793 9.963 5.197 12.314 0.5472 -0.1443 0.0762 - 109SER HN 1794 9.949 5.115 12.260 1.2953 0.1687 -0.6079 - 109SER CA 1795 10.099 5.233 12.338 0.3536 0.3684 0.3869 - 109SER HA 1796 10.115 5.284 12.432 0.0890 1.0855 0.0462 - 109SER CB 1797 10.194 5.113 12.337 0.2118 0.2513 0.3582 - 109SER HB1 1798 10.255 5.095 12.246 -0.7606 -2.9675 0.3391 - 109SER HB2 1799 10.132 5.023 12.359 0.2868 -0.0161 -0.4912 - 109SER OG 1800 10.284 5.124 12.447 0.1570 0.7670 0.3389 - 109SER HG1 1801 10.228 5.108 12.523 0.3747 -0.3971 0.2551 - 109SER C 1802 10.148 5.339 12.246 0.1772 -0.0885 -0.2377 - 109SER O 1803 10.193 5.305 12.137 -0.0745 0.0919 -0.3990 - 110ILE N 1804 10.134 5.467 12.286 -0.0919 -0.0783 -0.3729 - 110ILE HN 1805 10.086 5.486 12.372 1.6269 0.9570 0.3495 - 110ILE CA 1806 10.165 5.582 12.208 0.0878 -0.0346 -0.2407 - 110ILE HA 1807 10.218 5.562 12.116 2.0785 -0.9465 1.1033 - 110ILE CB 1808 10.039 5.654 12.169 0.1229 0.2786 0.2091 - 110ILE HB 1809 9.990 5.598 12.087 -0.8914 2.2721 -0.5327 - 110ILE CG2 1810 9.936 5.641 12.282 0.2911 0.2762 0.3575 - 110ILE HG21 1811 9.901 5.536 12.294 -0.4822 0.6485 1.3988 - 110ILE HG22 1812 9.847 5.705 12.264 -1.4490 -2.3341 -0.3893 - 110ILE HG23 1813 9.978 5.680 12.377 0.7128 0.4620 0.0982 - 110ILE CG1 1814 10.066 5.795 12.114 -0.9253 0.5148 0.3017 - 110ILE HG11 1815 10.106 5.861 12.194 -0.6031 1.0121 -0.2720 - 110ILE HG12 1816 10.129 5.788 12.022 0.1201 0.4645 1.0209 - 110ILE CD 1817 9.933 5.856 12.072 -0.9423 0.5462 0.3797 - 110ILE HD1 1818 9.950 5.943 12.005 -0.6337 0.0552 -0.1733 - 110ILE HD2 1819 9.879 5.882 12.166 0.1939 -2.7705 1.9551 - 110ILE HD3 1820 9.870 5.781 12.020 -0.4033 -0.0604 0.6133 - 110ILE C 1821 10.254 5.671 12.288 -0.0968 -0.0454 -0.0207 - 110ILE O 1822 10.214 5.724 12.392 0.0462 -0.4837 0.2572 - 111CYS N 1823 10.377 5.701 12.244 -0.2549 0.2961 -0.2299 - 111CYS HN 1824 10.408 5.667 12.156 -0.0824 -0.1271 -0.0088 - 111CYS CA 1825 10.470 5.783 12.315 -0.2285 -0.0032 0.0771 - 111CYS HA 1826 10.435 5.792 12.416 1.0741 1.6189 0.3982 - 111CYS CB 1827 10.608 5.716 12.332 -0.1068 0.1744 -0.3051 - 111CYS HB1 1828 10.674 5.787 12.386 0.3751 0.4662 -1.2814 - 111CYS HB2 1829 10.655 5.686 12.236 -0.3302 -0.8678 -0.0943 - 111CYS SG 1830 10.598 5.563 12.429 -0.1012 0.3412 -0.0343 - 111CYS HG1 1831 10.539 5.611 12.537 -3.4864 0.7222 -2.0336 - 111CYS C 1832 10.478 5.922 12.262 0.1147 -0.1933 -0.3798 - 111CYS O 1833 10.491 5.939 12.140 0.8311 -0.4200 -0.3346 - 112LEU N 1834 10.469 6.025 12.348 0.0215 -0.1725 -0.4160 - 112LEU HN 1835 10.477 6.005 12.445 -1.0488 -1.4938 -0.5909 - 112LEU CA 1836 10.393 6.143 12.319 0.4235 0.3195 0.5418 - 112LEU HA 1837 10.347 6.124 12.223 -0.8650 0.8120 1.0766 - 112LEU CB 1838 10.277 6.162 12.417 -0.0375 -0.4080 0.1415 - 112LEU HB1 1839 10.229 6.065 12.442 0.5056 -1.3188 -2.3208 - 112LEU HB2 1840 10.191 6.223 12.381 -0.2177 -0.8838 -0.2422 - 112LEU CG 1841 10.308 6.233 12.550 0.0641 -0.0875 -0.0521 - 112LEU HG 1842 10.330 6.339 12.525 1.3080 -0.5906 -1.0914 - 112LEU CD1 1843 10.184 6.252 12.638 -0.0366 -0.0228 -0.2175 - 112LEU HD11 1844 10.142 6.154 12.673 -3.5361 1.5109 -0.0522 - 112LEU HD12 1845 10.197 6.318 12.726 1.9556 -0.0825 -0.4609 - 112LEU HD13 1846 10.101 6.309 12.590 -0.2250 -0.4862 -0.4449 - 112LEU CD2 1847 10.424 6.170 12.629 0.0496 0.3340 0.3178 - 112LEU HD21 1848 10.390 6.068 12.657 2.1240 -1.1959 -2.6385 - 112LEU HD22 1849 10.514 6.175 12.563 -0.3527 -3.2055 -0.5399 - 112LEU HD23 1850 10.453 6.219 12.724 -0.4816 0.6415 0.3200 - 112LEU C 1851 10.466 6.272 12.306 0.3613 0.2685 -0.3998 - 112LEU O 1852 10.398 6.373 12.293 0.2070 0.1848 -0.2147 - 113SER N 1853 10.601 6.279 12.312 0.3392 0.1863 0.2148 - 113SER HN 1854 10.652 6.197 12.335 -1.3678 -1.3293 -1.3687 - 113SER CA 1855 10.674 6.402 12.302 0.3665 0.1413 -0.1354 - 113SER HA 1856 10.611 6.483 12.335 -0.4062 -0.4843 -0.0369 - 113SER CB 1857 10.800 6.404 12.389 0.2920 -0.2146 -0.0257 - 113SER HB1 1858 10.868 6.330 12.342 1.0299 0.9486 -0.7865 - 113SER HB2 1859 10.778 6.385 12.496 0.1158 1.0554 0.1692 - 113SER OG 1860 10.870 6.527 12.383 0.0195 -0.0304 0.4385 - 113SER HG1 1861 10.821 6.594 12.431 1.8749 2.1715 -0.6588 - 113SER C 1862 10.706 6.415 12.157 -0.2914 -0.3993 -0.3426 - 113SER O 1863 10.651 6.502 12.089 0.2358 0.0850 -0.1347 - 114GLN N 1864 10.782 6.319 12.103 -0.7473 -0.8995 -0.0783 - 114GLN HN 1865 10.832 6.250 12.155 -0.8547 -1.6898 -1.0326 - 114GLN CA 1866 10.796 6.304 11.962 -0.2853 -0.1008 -0.1306 - 114GLN HA 1867 10.699 6.321 11.915 -0.7331 -2.0878 0.0669 - 114GLN CB 1868 10.924 6.368 11.906 -0.1859 -0.2636 -0.0700 - 114GLN HB1 1869 11.016 6.315 11.936 -0.0099 1.3762 2.3874 - 114GLN HB2 1870 10.937 6.465 11.959 -0.8409 0.2612 -0.8794 - 114GLN CG 1871 10.919 6.402 11.757 0.0057 -0.4822 -0.1402 - 114GLN HG1 1872 10.834 6.465 11.789 0.2559 -1.2405 2.0242 - 114GLN HG2 1873 10.935 6.292 11.749 0.8835 -0.5387 2.3823 - 114GLN CD 1874 10.822 6.373 11.643 -0.3044 0.4501 -0.1114 - 114GLN OE1 1875 10.742 6.280 11.653 0.0343 0.1958 0.2399 - 114GLN NE2 1876 10.822 6.458 11.537 -0.2641 -0.2238 -0.6532 - 114GLN HE21 1877 10.760 6.440 11.462 -0.2772 0.5641 -0.8378 - 114GLN HE22 1878 10.885 6.535 11.525 0.3298 -0.7113 -0.6924 - 114GLN C 1879 10.806 6.155 11.969 -0.5173 -0.0802 0.6446 - 114GLN O 1880 10.856 6.100 12.067 0.1339 -0.2887 0.1847 - 115HIS N 1881 10.758 6.083 11.866 0.4558 -0.0449 0.1596 - 115HIS HN 1882 10.729 6.126 11.781 0.8519 -0.9548 -0.4293 - 115HIS CA 1883 10.753 5.941 11.859 -0.2736 -0.0395 0.5021 - 115HIS HA 1884 10.750 5.898 11.958 -0.4751 -0.6466 0.2285 - 115HIS CB 1885 10.631 5.892 11.780 -0.3456 0.1577 0.4767 - 115HIS HB1 1886 10.545 5.957 11.808 -0.8285 -0.1138 -0.3667 - 115HIS HB2 1887 10.640 5.891 11.669 -1.5287 1.9516 0.3631 - 115HIS ND1 1888 10.655 5.648 11.796 0.2030 -0.0480 0.3951 - 115HIS CG 1889 10.587 5.761 11.837 0.0806 -0.0710 0.2600 - 115HIS CE1 1890 10.583 5.547 11.841 -0.3408 0.1475 -0.0552 - 115HIS HE1 1891 10.619 5.444 11.836 1.4485 0.7911 -0.2598 - 115HIS NE2 1892 10.470 5.590 11.903 -0.4056 0.0821 -0.1393 - 115HIS HE2 1893 10.401 5.529 11.942 -0.9856 -0.6135 -2.2297 - 115HIS CD2 1894 10.471 5.728 11.900 -0.0108 0.0852 0.1676 - 115HIS HD2 1895 10.398 5.797 11.940 0.0399 0.4031 -0.2805 - 115HIS C 1896 10.880 5.891 11.798 -0.7483 -0.3573 -0.2183 - 115HIS O 1897 10.923 5.936 11.692 -0.0069 0.0155 0.2387 - 116LEU N 1898 10.945 5.803 11.876 0.3483 0.5266 -0.1558 - 116LEU HN 1899 10.907 5.780 11.965 0.0328 0.1857 -0.3787 - 116LEU CA 1900 11.079 5.753 11.868 0.3629 0.5247 -0.0423 - 116LEU HA 1901 11.140 5.838 11.844 1.2443 -0.0695 0.0870 - 116LEU CB 1902 11.119 5.687 12.001 -0.5319 -0.3692 -0.2139 - 116LEU HB1 1903 11.225 5.654 11.987 -0.1569 0.1949 1.3003 - 116LEU HB2 1904 11.113 5.768 12.077 -1.8569 -0.9184 0.2701 - 116LEU CG 1905 11.049 5.556 12.042 -0.1079 -0.5127 0.0582 - 116LEU HG 1906 11.061 5.477 11.965 1.0892 -0.2580 -0.0093 - 116LEU CD1 1907 11.123 5.503 12.165 -0.1240 -0.2205 0.2030 - 116LEU HD11 1908 11.089 5.398 12.172 -1.3831 0.2994 2.2352 - 116LEU HD12 1909 11.233 5.492 12.158 -0.0697 -0.3098 1.0942 - 116LEU HD13 1910 11.106 5.561 12.259 1.5168 0.4419 0.0881 - 116LEU CD2 1911 10.896 5.567 12.058 -0.1040 -0.8078 0.2127 - 116LEU HD21 1912 10.840 5.571 11.962 -0.5581 -1.1228 0.4561 - 116LEU HD22 1913 10.864 5.646 12.130 0.7849 0.5866 -0.9213 - 116LEU HD23 1914 10.860 5.472 12.103 -0.8171 -0.6866 -0.1029 - 116LEU C 1915 11.101 5.658 11.755 0.3951 0.4330 0.0405 - 116LEU O 1916 11.212 5.656 11.702 0.3971 0.0030 0.0525 - 117VAL N 1917 10.999 5.580 11.716 0.7237 -0.0332 0.1118 - 117VAL HN 1918 10.912 5.590 11.764 1.5581 -4.1997 2.5553 - 117VAL CA 1919 11.029 5.473 11.626 0.2301 0.0167 -0.1186 - 117VAL HA 1920 11.135 5.467 11.608 0.3795 1.8439 0.1396 - 117VAL CB 1921 10.995 5.339 11.684 -0.1470 0.1919 0.0592 - 117VAL HB 1922 11.022 5.339 11.792 -1.0675 -1.6183 0.2984 - 117VAL CG1 1923 11.083 5.235 11.612 0.5009 0.3808 0.5953 - 117VAL HG11 1924 11.187 5.245 11.650 0.7998 2.2035 -0.6538 - 117VAL HG12 1925 11.091 5.255 11.502 -1.0880 -1.6117 0.1143 - 117VAL HG13 1926 11.042 5.137 11.644 2.0704 0.2428 2.1856 - 117VAL CG2 1927 10.846 5.301 11.675 -0.1141 0.0986 -0.2216 - 117VAL HG21 1928 10.823 5.211 11.735 -0.8707 0.0120 -0.6299 - 117VAL HG22 1929 10.817 5.274 11.571 0.1060 -2.1077 0.2951 - 117VAL HG23 1930 10.787 5.382 11.721 0.1783 -0.8195 1.7551 - 117VAL C 1931 10.963 5.495 11.494 0.1034 0.4844 0.0309 - 117VAL O 1932 11.017 5.468 11.387 -0.3024 0.1948 -0.1109 - 118ASN N 1933 10.843 5.555 11.500 -0.0334 0.1795 0.4695 - 118ASN HN 1934 10.815 5.595 11.587 0.8209 -0.6695 1.1267 - 118ASN CA 1935 10.764 5.580 11.383 0.1164 0.4598 0.4274 - 118ASN HA 1936 10.827 5.565 11.297 -0.4742 -2.3296 0.4796 - 118ASN CB 1937 10.646 5.482 11.387 0.7281 -0.3145 0.0234 - 118ASN HB1 1938 10.564 5.532 11.443 1.4343 1.3478 -0.4412 - 118ASN HB2 1939 10.687 5.389 11.432 2.2947 1.5728 2.5342 - 118ASN CG 1940 10.581 5.464 11.251 0.0238 -0.0757 0.3233 - 118ASN OD1 1941 10.497 5.544 11.210 -0.2734 -0.0980 0.8885 - 118ASN ND2 1942 10.613 5.350 11.184 -0.3407 0.0645 -0.0868 - 118ASN HD21 1943 10.680 5.284 11.218 -1.6991 -1.0283 0.4792 - 118ASN HD22 1944 10.556 5.333 11.103 0.9149 -2.3560 -0.4763 - 118ASN C 1945 10.738 5.725 11.402 -0.0592 0.4762 0.0726 - 118ASN O 1946 10.657 5.762 11.488 0.2468 0.3440 0.4135 - 119GLN N 1947 10.798 5.805 11.312 0.6084 -0.0415 0.0485 - 119GLN HN 1948 10.856 5.765 11.241 -0.0629 0.0278 -0.5390 - 119GLN CA 1949 10.801 5.944 11.344 0.5932 0.0070 -0.1648 - 119GLN HA 1950 10.777 5.956 11.448 0.0575 -0.2840 -0.2622 - 119GLN CB 1951 10.950 5.981 11.331 0.6829 -0.3083 -0.0640 - 119GLN HB1 1952 11.007 5.921 11.406 1.0287 1.6944 1.2720 - 119GLN HB2 1953 11.000 5.966 11.233 1.6200 0.3310 0.3262 - 119GLN CG 1954 10.959 6.131 11.360 -0.0210 -0.4023 0.6547 - 119GLN HG1 1955 10.959 6.178 11.260 -0.9144 1.0809 1.3616 - 119GLN HG2 1956 10.874 6.171 11.419 0.1394 -0.5382 0.9784 - 119GLN CD 1957 11.089 6.169 11.430 -0.1747 0.1761 0.6306 - 119GLN OE1 1958 11.157 6.256 11.376 0.1540 -0.3068 0.2825 - 119GLN NE2 1959 11.119 6.110 11.549 0.2088 -0.3521 0.2683 - 119GLN HE21 1960 11.187 6.157 11.605 -0.9208 1.3276 0.2228 - 119GLN HE22 1961 11.051 6.051 11.593 0.6139 -2.1845 -1.4891 - 119GLN C 1962 10.698 6.016 11.264 0.4706 -0.4019 -0.3978 - 119GLN O 1963 10.676 6.137 11.261 -0.3839 -0.5428 0.2351 - 120ASP N 1964 10.606 5.935 11.209 0.1526 -0.2791 -0.0384 - 120ASP HN 1965 10.621 5.837 11.209 -3.2622 -0.8260 0.5709 - 120ASP CA 1966 10.474 5.985 11.184 0.0076 -0.3298 0.6363 - 120ASP HA 1967 10.474 6.082 11.136 0.0170 -0.1820 0.9337 - 120ASP CB 1968 10.398 5.887 11.093 0.3607 -0.2308 0.2339 - 120ASP HB1 1969 10.290 5.905 11.109 0.6005 2.0385 -0.6578 - 120ASP HB2 1970 10.423 5.781 11.114 0.1023 -0.3207 0.0892 - 120ASP CG 1971 10.427 5.897 10.943 -0.0992 -0.0622 0.1408 - 120ASP OD1 1972 10.344 5.939 10.859 -0.0320 0.1662 0.2006 - 120ASP OD2 1973 10.540 5.852 10.910 0.0502 0.1856 0.3095 - 120ASP C 1974 10.402 5.996 11.314 -0.4121 0.1271 0.3666 - 120ASP O 1975 10.432 5.916 11.402 0.3398 -0.2393 -0.2179 - 121LYS N 1976 10.311 6.093 11.330 -0.1997 0.3854 0.0134 - 121LYS HN 1977 10.283 6.130 11.241 0.5285 -0.0357 -0.3842 - 121LYS CA 1978 10.276 6.145 11.458 -0.1598 -0.0307 0.1941 - 121LYS HA 1979 10.356 6.115 11.525 -0.1182 -0.8302 -0.2134 - 121LYS CB 1980 10.282 6.298 11.462 -0.1679 -0.0246 -0.1321 - 121LYS HB1 1981 10.206 6.344 11.394 0.2767 1.3962 0.3292 - 121LYS HB2 1982 10.252 6.338 11.562 0.4641 1.8132 -0.6594 - 121LYS CG 1983 10.419 6.353 11.422 -0.3290 0.4180 -0.0943 - 121LYS HG1 1984 10.491 6.269 11.432 -0.1607 0.6125 0.3095 - 121LYS HG2 1985 10.411 6.377 11.313 1.3398 -1.0683 -0.5543 - 121LYS CD 1986 10.454 6.478 11.502 -0.6814 0.1584 0.4550 - 121LYS HD1 1987 10.544 6.526 11.459 -1.3381 1.3069 0.3714 - 121LYS HD2 1988 10.465 6.462 11.612 0.4550 2.9335 0.7477 - 121LYS CE 1989 10.348 6.587 11.486 -0.1677 0.5252 -0.4090 - 121LYS HE1 1990 10.247 6.545 11.503 0.0720 -0.0894 -0.5563 - 121LYS HE2 1991 10.350 6.624 11.381 -0.1735 1.1742 -0.1868 - 121LYS NZ 1992 10.369 6.707 11.571 0.0874 0.3205 -0.1817 - 121LYS HZ1 1993 10.291 6.775 11.561 -0.3545 0.0314 1.3415 - 121LYS HZ2 1994 10.376 6.678 11.670 -0.6928 0.0160 -0.2038 - 121LYS HZ3 1995 10.455 6.760 11.547 -1.4298 2.2421 -1.4955 - 121LYS C 1996 10.147 6.096 11.513 -0.1376 -0.1704 0.1228 - 121LYS O 1997 10.034 6.132 11.479 -0.1475 -0.3681 -0.0501 - 122ARG N 1998 10.154 6.018 11.623 0.4875 0.4037 0.4846 - 122ARG HN 1999 10.245 6.003 11.660 1.3103 0.9340 -1.3281 - 122ARG CA 2000 10.042 6.004 11.711 0.1394 -0.2073 -0.0468 - 122ARG HA 2001 9.962 6.076 11.702 -0.1667 -0.3276 1.6509 - 122ARG CB 2002 9.981 5.864 11.714 -0.1105 -0.0946 0.0659 - 122ARG HB1 2003 10.055 5.781 11.725 -0.0707 -0.0557 0.0994 - 122ARG HB2 2004 9.911 5.879 11.800 1.0118 -0.6292 1.0878 - 122ARG CG 2005 9.892 5.845 11.591 -0.3228 -0.2980 0.2535 - 122ARG HG1 2006 9.789 5.818 11.624 -0.6911 -2.6881 -2.7706 - 122ARG HG2 2007 9.872 5.938 11.534 0.8490 -0.6294 -0.6997 - 122ARG CD 2008 9.940 5.732 11.499 0.1041 0.2094 -0.1449 - 122ARG HD1 2009 9.878 5.733 11.408 0.1477 -0.8487 -0.1878 - 122ARG HD2 2010 9.932 5.628 11.538 0.4819 0.3344 0.2815 - 122ARG NE 2011 10.080 5.759 11.453 0.4452 -0.7037 0.3694 - 122ARG HE 2012 10.130 5.831 11.502 0.8173 -0.2645 -0.6750 - 122ARG CZ 2013 10.154 5.681 11.370 -0.0316 -0.6761 -0.0847 - 122ARG NH1 2014 10.290 5.689 11.359 -0.0049 -0.6020 0.3003 - 122ARG HH11 2015 10.343 5.765 11.397 0.9830 -1.2370 0.1980 - 122ARG HH12 2016 10.338 5.634 11.291 0.9198 1.6411 -0.8709 - 122ARG NH2 2017 10.093 5.587 11.291 -0.5404 -0.0041 -0.4894 - 122ARG HH21 2018 9.994 5.577 11.299 -0.5171 0.3791 0.4078 - 122ARG HH22 2019 10.136 5.536 11.217 -1.2559 -1.0815 -0.1659 - 122ARG C 2020 10.119 6.024 11.838 -0.3204 -0.3947 0.2691 - 122ARG O 2021 10.210 5.944 11.862 0.0644 -0.1913 -0.4899 - 123GLU N 2022 10.085 6.127 11.917 -0.4017 -0.4326 0.2772 - 123GLU HN 2023 10.003 6.180 11.895 0.5704 1.0974 0.3056 - 123GLU CA 2024 10.164 6.174 12.026 -0.1178 0.1137 -0.1673 - 123GLU HA 2025 10.205 6.101 12.095 0.4162 -0.2394 -0.8469 - 123GLU CB 2026 10.273 6.271 11.976 -0.1288 0.1857 -0.0490 - 123GLU HB1 2027 10.344 6.212 11.914 -0.2073 0.4351 -0.3716 - 123GLU HB2 2028 10.345 6.293 12.057 0.3195 -2.5047 0.2819 - 123GLU CG 2029 10.226 6.392 11.895 0.0125 0.0241 -0.3853 - 123GLU HG1 2030 10.122 6.425 11.920 0.5473 1.6292 -0.2552 - 123GLU HG2 2031 10.218 6.370 11.787 0.4320 0.5995 -0.5301 - 123GLU CD 2032 10.323 6.509 11.899 0.1258 -0.0901 0.3880 - 123GLU OE1 2033 10.347 6.568 11.790 -0.1758 -0.4598 0.1243 - 123GLU OE2 2034 10.367 6.546 12.011 0.6642 -0.0861 0.1774 - 123GLU C 2035 10.063 6.240 12.113 -0.1000 0.2897 -0.2771 - 123GLU O 2036 9.946 6.201 12.112 -0.0055 0.0116 0.1411 - 124TYR N 2037 10.108 6.340 12.191 -0.3871 0.3713 -0.2173 - 124TYR HN 2038 10.205 6.365 12.186 -0.5379 1.4351 2.2835 - 124TYR CA 2039 10.020 6.424 12.265 -0.4813 0.2269 -0.1669 - 124TYR HA 2040 9.972 6.352 12.330 -1.3002 1.0724 0.1613 - 124TYR CB 2041 10.112 6.509 12.354 -0.4569 -0.1476 0.1626 - 124TYR HB1 2042 10.162 6.439 12.425 0.7192 0.4946 -0.0205 - 124TYR HB2 2043 10.200 6.544 12.296 0.9498 -2.5187 0.8333 - 124TYR CG 2044 10.055 6.630 12.418 -0.0612 0.0026 0.2191 - 124TYR CD1 2045 10.119 6.752 12.414 0.0376 -0.0516 0.3009 - 124TYR HD1 2046 10.210 6.764 12.356 -0.2838 -1.3866 -0.4860 - 124TYR CE1 2047 10.077 6.859 12.489 0.3982 -0.1556 0.6554 - 124TYR HE1 2048 10.131 6.952 12.486 -0.2652 0.2966 3.0384 - 124TYR CZ 2049 9.962 6.843 12.562 -0.3030 0.5691 -0.2976 - 124TYR OH 2050 9.901 6.952 12.628 0.0703 0.4384 0.2638 - 124TYR HH 2051 9.830 6.905 12.673 -0.5717 2.1431 1.0348 - 124TYR CD2 2052 9.939 6.618 12.490 -0.4547 0.2188 -0.3664 - 124TYR HD2 2053 9.899 6.519 12.504 2.1313 -0.4833 2.2410 - 124TYR CE2 2054 9.894 6.723 12.567 0.7312 0.0124 0.6164 - 124TYR HE2 2055 9.804 6.707 12.626 0.9109 1.3784 1.2836 - 124TYR C 2056 9.908 6.501 12.203 -0.3100 0.3737 -0.3018 - 124TYR O 2057 9.799 6.496 12.260 -0.1614 0.3047 -0.0376 - 125PRO N 2058 9.920 6.563 12.089 -0.3012 -0.2487 -0.6416 - 125PRO CD 2059 10.032 6.650 12.059 -0.2542 -0.1187 -0.0656 - 125PRO HD1 2060 10.121 6.583 12.056 -1.6251 -1.9268 -0.2719 - 125PRO HD2 2061 10.047 6.716 12.147 1.8581 -1.6718 0.7394 - 125PRO CA 2062 9.815 6.598 11.998 -0.6892 0.2815 -0.0026 - 125PRO HA 2063 9.762 6.685 12.034 0.5986 0.6976 0.8940 - 125PRO CB 2064 9.890 6.634 11.870 -0.2945 0.2081 0.2097 - 125PRO HB1 2065 9.924 6.537 11.828 0.8646 -0.5856 2.9539 - 125PRO HB2 2066 9.827 6.688 11.796 1.1774 0.8230 -0.5922 - 125PRO CG 2067 10.005 6.721 11.925 -0.2532 0.2185 0.1182 - 125PRO HG1 2068 9.979 6.828 11.936 -0.0376 0.3836 -0.9897 - 125PRO HG2 2069 10.094 6.712 11.859 -0.0738 3.5856 -0.1133 - 125PRO C 2070 9.706 6.502 11.965 -0.3097 -0.1578 0.0267 - 125PRO O 2071 9.595 6.548 11.939 -0.5792 -0.7878 0.0575 - 126GLU N 2072 9.723 6.369 11.967 0.3371 -0.0701 0.1754 - 126GLU HN 2073 9.811 6.328 11.986 0.7745 -0.1708 -1.9275 - 126GLU CA 2074 9.614 6.277 11.951 0.5675 -0.3477 0.2472 - 126GLU HA 2075 9.537 6.325 11.892 0.6621 -0.1250 0.2880 - 126GLU CB 2076 9.654 6.156 11.865 0.5438 -0.1743 -0.0098 - 126GLU HB1 2077 9.741 6.109 11.915 2.3990 2.4130 -0.7849 - 126GLU HB2 2078 9.570 6.083 11.863 0.7147 -0.3394 -1.6237 - 126GLU CG 2079 9.672 6.182 11.715 -0.5746 -0.0012 -0.1122 - 126GLU HG1 2080 9.694 6.090 11.657 0.2125 0.3065 -0.3033 - 126GLU HG2 2081 9.771 6.231 11.713 -1.0834 0.9902 -1.3185 - 126GLU CD 2082 9.574 6.276 11.646 0.2657 0.3225 -0.8579 - 126GLU OE1 2083 9.627 6.361 11.570 -0.0337 0.7381 -0.6004 - 126GLU OE2 2084 9.453 6.274 11.681 0.4703 -0.1408 -0.1839 - 126GLU C 2085 9.539 6.246 12.075 -0.3061 -0.3823 -0.2988 - 126GLU O 2086 9.431 6.185 12.072 -0.4603 -0.1214 -0.0716 - 127ASN N 2087 9.582 6.298 12.191 -0.1055 -0.7129 -0.2213 - 127ASN HN 2088 9.668 6.348 12.196 -0.8933 0.7046 -0.8721 - 127ASN CA 2089 9.489 6.315 12.298 0.1571 0.4348 -0.1798 - 127ASN HA 2090 9.438 6.222 12.318 -1.6450 1.0043 -2.1867 - 127ASN CB 2091 9.570 6.362 12.421 -0.1294 -0.3158 0.2977 - 127ASN HB1 2092 9.607 6.464 12.400 -0.7871 -0.3066 -0.8165 - 127ASN HB2 2093 9.651 6.291 12.445 -0.5201 -1.0870 -0.6586 - 127ASN CG 2094 9.501 6.388 12.554 -0.1995 0.4196 0.1227 - 127ASN OD1 2095 9.564 6.434 12.649 0.4636 0.4791 -0.3366 - 127ASN ND2 2096 9.368 6.363 12.563 -0.2136 0.3165 -0.4239 - 127ASN HD21 2097 9.317 6.340 12.481 0.3931 -3.0282 0.1191 - 127ASN HD22 2098 9.327 6.339 12.652 -0.6539 -0.8424 -0.9339 - 127ASN C 2099 9.375 6.408 12.275 -0.1391 0.2730 0.5662 - 127ASN O 2100 9.264 6.382 12.322 -0.0068 -0.1631 0.6304 - 128LEU N 2101 9.400 6.511 12.192 -0.2634 -0.2825 -0.1713 - 128LEU HN 2102 9.494 6.523 12.160 0.4190 -0.8927 1.5744 - 128LEU CA 2103 9.306 6.609 12.148 -0.2287 -0.0349 0.3009 - 128LEU HA 2104 9.259 6.644 12.239 0.1906 0.9932 0.1099 - 128LEU CB 2105 9.371 6.734 12.086 0.0352 -0.1852 0.2733 - 128LEU HB1 2106 9.470 6.705 12.046 -0.2356 0.7602 -1.0949 - 128LEU HB2 2107 9.316 6.763 11.994 -0.3768 -1.1420 0.2075 - 128LEU CG 2108 9.390 6.854 12.180 -0.3813 0.0134 0.0923 - 128LEU HG 2109 9.290 6.899 12.199 -0.4528 -0.3383 0.5808 - 128LEU CD1 2110 9.484 6.958 12.117 -0.3607 0.1090 0.2911 - 128LEU HD11 2111 9.588 6.919 12.114 0.4938 2.3901 -0.2836 - 128LEU HD12 2112 9.451 6.986 12.015 0.4586 0.3652 0.0974 - 128LEU HD13 2113 9.485 7.053 12.174 -1.6893 -0.6542 1.5920 - 128LEU CD2 2114 9.447 6.813 12.316 -0.3679 0.1088 0.1101 - 128LEU HD21 2115 9.370 6.783 12.391 -0.4191 1.0670 0.4453 - 128LEU HD22 2116 9.500 6.902 12.358 -1.3026 0.6143 0.2490 - 128LEU HD23 2117 9.534 6.744 12.322 -0.2487 0.1778 -0.8744 - 128LEU C 2118 9.192 6.560 12.066 -0.2318 -0.0768 0.3249 - 128LEU O 2119 9.085 6.621 12.072 0.1414 0.6645 -0.6896 - 129ALA N 2120 9.214 6.444 12.001 -0.6659 -0.0680 0.1507 - 129ALA HN 2121 9.295 6.386 11.998 0.1719 1.1609 -0.9314 - 129ALA CA 2122 9.100 6.398 11.928 -0.1943 -0.0224 -0.6174 - 129ALA HA 2123 9.048 6.481 11.883 0.8703 1.7978 1.5042 - 129ALA CB 2124 9.160 6.300 11.826 -0.4994 -0.3195 -0.5037 - 129ALA HB1 2125 9.230 6.343 11.751 -3.2944 2.3443 -1.5581 - 129ALA HB2 2126 9.087 6.259 11.753 -0.5519 1.3639 -1.4027 - 129ALA HB3 2127 9.209 6.218 11.884 1.8655 0.6162 -1.1836 - 129ALA C 2128 9.006 6.317 12.011 0.2516 0.0402 -0.0306 - 129ALA O 2129 8.889 6.310 11.975 0.3417 0.0693 -0.3080 - 130ILE N 2130 9.050 6.264 12.127 0.2287 -0.0270 -0.0540 - 130ILE HN 2131 9.147 6.270 12.152 0.0353 2.6127 0.0755 - 130ILE CA 2132 8.982 6.181 12.220 0.0865 0.3151 0.1476 - 130ILE HA 2133 8.890 6.148 12.173 1.3512 -1.8492 -0.8116 - 130ILE CB 2134 9.060 6.056 12.246 0.2296 0.3729 0.0161 - 130ILE HB 2135 9.075 6.009 12.147 -3.4981 0.7991 -0.7296 - 130ILE CG2 2136 9.201 6.092 12.296 0.1134 0.3112 0.3616 - 130ILE HG21 2137 9.196 6.166 12.379 -1.3372 -0.5449 1.0388 - 130ILE HG22 2138 9.261 6.006 12.332 1.3468 1.0664 0.1424 - 130ILE HG23 2139 9.256 6.145 12.214 0.3347 -0.2226 0.1653 - 130ILE CG1 2140 8.990 5.947 12.330 0.0305 0.3016 -0.2419 - 130ILE HG11 2141 8.974 5.982 12.434 -0.3421 0.3691 -0.3234 - 130ILE HG12 2142 9.055 5.857 12.328 2.0737 1.7428 0.7940 - 130ILE CD 2143 8.855 5.910 12.269 0.1879 -0.7745 0.0671 - 130ILE HD1 2144 8.857 5.873 12.164 1.9349 0.0857 -0.2180 - 130ILE HD2 2145 8.815 5.836 12.341 -1.4331 -0.4587 -0.5151 - 130ILE HD3 2146 8.783 5.994 12.275 -0.3437 -1.1814 -0.6208 - 130ILE C 2147 8.939 6.255 12.343 -0.4212 0.3401 -0.0407 - 130ILE O 2148 8.876 6.201 12.434 -0.0287 -0.0340 -0.0005 - 131VAL N 2149 8.963 6.387 12.342 0.1179 0.2367 -0.3772 - 131VAL HN 2150 9.026 6.427 12.275 0.4442 -0.6897 -0.6359 - 131VAL CA 2151 8.914 6.482 12.436 -0.1472 0.1295 -0.4054 - 131VAL HA 2152 8.870 6.433 12.521 1.1714 0.0235 0.2203 - 131VAL CB 2153 9.031 6.564 12.482 -0.2948 -0.0408 0.2630 - 131VAL HB 2154 9.124 6.506 12.466 0.3275 1.3815 -1.2454 - 131VAL CG1 2155 9.021 6.611 12.629 -0.2230 0.2433 0.1898 - 131VAL HG11 2156 9.003 6.528 12.701 0.7762 -0.0237 0.1427 - 131VAL HG12 2157 9.114 6.661 12.662 0.7388 -1.5903 0.3014 - 131VAL HG13 2158 8.931 6.675 12.631 -1.8338 -1.9852 0.0060 - 131VAL CG2 2159 9.044 6.683 12.385 -0.5056 -0.4488 -0.2514 - 131VAL HG21 2160 9.025 6.655 12.279 -0.2010 -0.3057 -0.3409 - 131VAL HG22 2161 9.144 6.730 12.384 0.1832 -1.8192 2.0988 - 131VAL HG23 2162 8.968 6.757 12.417 -1.2527 -1.5685 0.5654 - 131VAL C 2163 8.797 6.553 12.377 -0.1496 0.2173 -0.3081 - 131VAL O 2164 8.707 6.605 12.443 -0.0776 0.0919 -0.1104 - 132GLU N 2165 8.787 6.550 12.243 0.4633 0.1415 -0.3521 - 132GLU HN 2166 8.854 6.496 12.194 -1.0201 0.1082 -2.3382 - 132GLU CA 2167 8.683 6.619 12.174 -0.1451 0.0317 0.4569 - 132GLU HA 2168 8.667 6.719 12.213 1.7743 0.0579 1.1354 - 132GLU CB 2169 8.720 6.642 12.026 -0.0522 0.3037 0.5214 - 132GLU HB1 2170 8.830 6.660 12.026 0.3429 -1.9690 -1.2926 - 132GLU HB2 2171 8.699 6.557 11.958 1.6883 2.1700 -2.3566 - 132GLU CG 2172 8.649 6.764 11.967 -0.4487 -0.2137 -0.0636 - 132GLU HG1 2173 8.653 6.774 11.857 -1.5906 0.6879 -0.0232 - 132GLU HG2 2174 8.539 6.765 11.982 -0.7096 1.7857 -1.9971 - 132GLU CD 2175 8.707 6.897 12.015 -0.3040 -0.5508 0.7081 - 132GLU OE1 2176 8.630 6.974 12.078 -0.3457 0.2857 -0.3658 - 132GLU OE2 2177 8.827 6.928 11.997 -0.3633 -0.4789 0.4165 - 132GLU C 2178 8.554 6.543 12.180 -0.1668 -0.0198 -0.2941 - 132GLU O 2179 8.446 6.591 12.212 -0.0720 0.0182 -0.0473 - 133ILE N 2180 8.562 6.411 12.157 0.4683 0.0020 -0.1844 - 133ILE HN 2181 8.633 6.372 12.099 0.2511 -0.6849 0.0149 - 133ILE CA 2182 8.477 6.314 12.219 0.0579 0.3028 -0.2790 - 133ILE HA 2183 8.374 6.347 12.209 0.3788 1.2605 -0.5332 - 133ILE CB 2184 8.500 6.176 12.167 0.4223 0.2552 0.0048 - 133ILE HB 2185 8.609 6.153 12.168 -0.3006 -3.1974 1.3375 - 133ILE CG2 2186 8.433 6.067 12.252 -0.1786 0.4849 -0.1778 - 133ILE HG21 2187 8.445 5.968 12.203 1.8661 -0.3342 1.9256 - 133ILE HG22 2188 8.473 6.066 12.356 0.4860 -0.6769 -0.4388 - 133ILE HG23 2189 8.325 6.093 12.264 -0.2544 0.4661 -0.8393 - 133ILE CG1 2190 8.453 6.158 12.022 -0.3196 -0.3284 0.3084 - 133ILE HG11 2191 8.353 6.110 12.026 0.3027 -1.4935 1.7064 - 133ILE HG12 2192 8.446 6.257 11.973 -0.4167 0.4722 1.9602 - 133ILE CD 2193 8.551 6.081 11.933 -0.3295 0.1798 -0.1415 - 133ILE HD1 2194 8.651 6.124 11.954 -0.4310 -0.5854 1.9131 - 133ILE HD2 2195 8.522 6.097 11.827 1.8764 0.3826 -0.7220 - 133ILE HD3 2196 8.550 5.972 11.955 -1.7086 0.3508 0.6014 - 133ILE C 2197 8.517 6.315 12.363 0.3427 0.7178 -0.3712 - 133ILE O 2198 8.635 6.305 12.394 0.0576 -0.0523 0.4700 - 134LEU N 2199 8.425 6.345 12.457 0.0842 -0.0217 -0.3857 - 134LEU HN 2200 8.329 6.349 12.431 0.1936 1.6184 -0.5392 - 134LEU CA 2201 8.464 6.371 12.592 -0.2335 -0.3315 -0.2407 - 134LEU HA 2202 8.558 6.425 12.587 -0.5538 0.1653 -1.0579 - 134LEU CB 2203 8.367 6.474 12.653 0.0831 -0.0162 -0.2602 - 134LEU HB1 2204 8.346 6.552 12.577 -2.4337 0.1000 0.5852 - 134LEU HB2 2205 8.264 6.446 12.684 0.2732 -0.1114 0.2715 - 134LEU CG 2206 8.436 6.555 12.763 -0.3855 0.2305 -0.1385 - 134LEU HG 2207 8.473 6.482 12.837 -1.6064 -1.5978 -1.3446 - 134LEU CD1 2208 8.338 6.651 12.833 -0.5473 -0.2128 0.2518 - 134LEU HD11 2209 8.389 6.716 12.908 -1.2847 -0.6123 1.1019 - 134LEU HD12 2210 8.296 6.717 12.755 -0.3871 -0.5340 -0.1077 - 134LEU HD13 2211 8.263 6.586 12.883 -0.7931 -0.6343 -0.6688 - 134LEU CD2 2212 8.552 6.639 12.706 0.0905 -0.1022 0.3562 - 134LEU HD21 2213 8.520 6.674 12.606 0.5558 -0.7996 -0.0314 - 134LEU HD22 2214 8.641 6.573 12.694 0.1945 0.3801 -1.5393 - 134LEU HD23 2215 8.586 6.723 12.771 0.7221 0.3018 -0.5019 - 134LEU C 2216 8.502 6.258 12.682 0.1872 0.0236 0.0361 - 134LEU O 2217 8.421 6.222 12.767 0.4020 -0.1396 0.1709 - 135GLY N 2218 8.625 6.206 12.668 0.3631 0.4893 -0.1446 - 135GLY HN 2219 8.679 6.235 12.589 0.0156 1.2950 -0.0908 - 135GLY CA 2220 8.688 6.129 12.771 0.0365 0.5250 0.0811 - 135GLY HA1 2221 8.613 6.076 12.828 -0.2982 -1.4892 -2.2415 - 135GLY HA2 2222 8.758 6.061 12.725 1.7316 2.3590 -0.0738 - 135GLY C 2223 8.769 6.217 12.860 0.0100 0.0510 0.5774 - 135GLY O 2224 8.834 6.311 12.814 0.0944 -0.2251 0.1316 - 136GLN N 2225 8.768 6.180 12.989 -0.0734 0.0949 0.6001 - 136GLN HN 2226 8.708 6.109 13.026 -0.9743 0.3447 -0.4004 - 136GLN CA 2227 8.854 6.243 13.084 0.3062 0.1302 0.2315 - 136GLN HA 2228 8.867 6.347 13.056 -1.1846 0.5603 1.1323 - 136GLN CB 2229 8.803 6.257 13.228 -0.0826 -0.1940 0.1159 - 136GLN HB1 2230 8.791 6.154 13.270 2.3343 -0.0591 1.1199 - 136GLN HB2 2231 8.881 6.304 13.292 1.1561 -0.2219 -1.3722 - 136GLN CG 2232 8.686 6.352 13.255 0.0417 0.0516 -0.2137 - 136GLN HG1 2233 8.655 6.347 13.361 0.5587 -0.7787 -0.1028 - 136GLN HG2 2234 8.717 6.455 13.225 0.0271 -0.3300 -1.5597 - 136GLN CD 2235 8.564 6.308 13.176 -0.3627 0.4924 0.1572 - 136GLN OE1 2236 8.540 6.374 13.075 0.0430 0.1117 -0.1786 - 136GLN NE2 2237 8.506 6.189 13.208 -0.2363 0.4918 0.3941 - 136GLN HE21 2238 8.438 6.154 13.144 -1.3887 1.2766 1.1761 - 136GLN HE22 2239 8.514 6.148 13.299 1.7447 -1.1234 -0.5143 - 136GLN C 2240 8.992 6.187 13.079 0.1094 -0.3090 -0.1646 - 136GLN O 2241 9.010 6.070 13.043 0.3619 -0.2734 -0.1448 - 137LEU N 2242 9.095 6.266 13.111 -0.3216 -0.1243 0.7384 - 137LEU HN 2243 9.088 6.365 13.122 -1.2684 0.3508 -3.9035 - 137LEU CA 2244 9.226 6.217 13.139 -0.2981 -0.6712 -0.3624 - 137LEU HA 2245 9.250 6.138 13.069 -0.1026 -2.4185 1.6759 - 137LEU CB 2246 9.331 6.329 13.139 -0.9431 -0.0629 0.4506 - 137LEU HB1 2247 9.354 6.379 13.236 -0.9534 -0.6068 0.7414 - 137LEU HB2 2248 9.430 6.290 13.107 -0.7115 -0.5674 1.8053 - 137LEU CG 2249 9.298 6.445 13.044 -0.4322 -0.3964 -0.1314 - 137LEU HG 2250 9.215 6.505 13.087 0.6985 0.9185 0.1870 - 137LEU CD1 2251 9.417 6.541 13.053 -0.9742 0.3106 -0.4323 - 137LEU HD11 2252 9.501 6.496 12.996 -0.9109 -0.3730 0.1913 - 137LEU HD12 2253 9.384 6.631 12.997 0.2872 1.4322 0.6064 - 137LEU HD13 2254 9.454 6.554 13.157 -0.5560 1.7706 -0.7663 - 137LEU CD2 2255 9.270 6.403 12.898 -0.0369 -0.0183 -0.3166 - 137LEU HD21 2256 9.172 6.355 12.878 -0.7606 0.8264 1.1672 - 137LEU HD22 2257 9.350 6.330 12.871 -1.9817 -2.1089 -0.4322 - 137LEU HD23 2258 9.271 6.494 12.834 1.0357 -0.9317 -1.5992 - 137LEU C 2259 9.223 6.146 13.270 -0.4283 -0.0800 -0.0440 - 137LEU O 2260 9.171 6.206 13.364 -0.2638 0.0075 -0.0112 - 138GLY N 2261 9.287 6.029 13.286 0.4846 0.3370 -0.5927 - 138GLY HN 2262 9.311 5.974 13.206 -0.4807 0.8834 -1.2488 - 138GLY CA 2263 9.374 6.012 13.399 0.2180 -0.0884 -0.4465 - 138GLY HA1 2264 9.413 5.912 13.398 -0.0052 -0.1729 -2.3233 - 138GLY HA2 2265 9.321 6.032 13.491 -0.0800 -1.3794 -0.3419 - 138GLY C 2266 9.488 6.108 13.391 0.0265 0.1470 -0.2585 - 138GLY O 2267 9.548 6.121 13.285 -0.0471 -0.2358 -0.3498 - 139VAL N 2268 9.522 6.187 13.494 -0.0381 -0.3242 0.1243 - 139VAL HN 2269 9.466 6.186 13.576 0.6642 -0.6972 0.6166 - 139VAL CA 2270 9.613 6.296 13.475 0.0039 -0.3912 -0.0436 - 139VAL HA 2271 9.566 6.347 13.391 2.0039 -1.5346 -1.8676 - 139VAL CB 2272 9.596 6.389 13.591 0.3717 -0.1870 -0.1557 - 139VAL HB 2273 9.488 6.391 13.618 0.6589 -1.3623 1.0892 - 139VAL CG1 2274 9.629 6.535 13.556 -0.1503 -0.0516 -0.0962 - 139VAL HG11 2275 9.584 6.562 13.458 0.2771 -0.8742 -0.5204 - 139VAL HG12 2276 9.739 6.554 13.561 -0.5263 1.3905 2.9612 - 139VAL HG13 2277 9.598 6.603 13.638 2.1867 0.1645 0.6131 - 139VAL CG2 2278 9.664 6.332 13.717 0.3234 -0.1910 -0.1353 - 139VAL HG21 2279 9.774 6.324 13.715 0.1825 -1.6990 -2.2226 - 139VAL HG22 2280 9.642 6.399 13.803 1.7118 0.2846 -0.1581 - 139VAL HG23 2281 9.617 6.235 13.743 -1.1423 0.7089 0.5856 - 139VAL C 2282 9.754 6.266 13.438 -0.0231 -0.0398 -0.4247 - 139VAL O 2283 9.802 6.153 13.451 -0.2883 -0.0686 0.2893 - 140LYS N 2284 9.826 6.367 13.386 0.2598 -0.0909 -0.1404 - 140LYS HN 2285 9.790 6.457 13.365 1.1225 0.0393 -1.0523 - 140LYS CA 2286 9.967 6.365 13.362 0.2083 -0.1462 -0.4056 - 140LYS HA 2287 9.984 6.269 13.315 0.1746 -0.4816 0.2688 - 140LYS CB 2288 9.996 6.487 13.274 0.2612 0.1933 0.0972 - 140LYS HB1 2289 9.955 6.577 13.324 -1.8537 -0.4826 -0.4272 - 140LYS HB2 2290 9.932 6.470 13.184 -0.6350 2.9815 0.1909 - 140LYS CG 2291 10.139 6.513 13.227 0.1739 -0.0989 -0.3453 - 140LYS HG1 2292 10.112 6.576 13.140 -2.4249 -2.3493 -1.2069 - 140LYS HG2 2293 10.198 6.421 13.204 -1.6971 -1.7138 1.2997 - 140LYS CD 2294 10.218 6.603 13.322 -0.2131 -0.5533 0.4168 - 140LYS HD1 2295 10.253 6.545 13.410 1.3713 -0.5432 -0.1826 - 140LYS HD2 2296 10.317 6.628 13.276 0.3987 -3.8703 -0.1305 - 140LYS CE 2297 10.144 6.732 13.357 0.0949 -0.0497 -0.7464 - 140LYS HE1 2298 10.069 6.717 13.438 -0.9274 0.1828 -1.6487 - 140LYS HE2 2299 10.101 6.770 13.262 0.3886 -1.6407 -1.5325 - 140LYS NZ 2300 10.243 6.828 13.411 -0.1011 -0.5441 0.4827 - 140LYS HZ1 2301 10.273 6.805 13.508 -1.4224 -0.9530 0.8073 - 140LYS HZ2 2302 10.191 6.918 13.409 0.8719 0.0755 2.6841 - 140LYS HZ3 2303 10.328 6.838 13.353 -2.3891 0.5110 -2.7262 - 140LYS C 2304 10.034 6.365 13.495 0.3203 -0.1122 -0.4609 - 140LYS O 2305 10.050 6.470 13.556 0.3134 -0.0550 -0.5640 - 141TRP N 2306 10.066 6.246 13.549 -0.1921 0.2991 0.7605 - 141TRP HN 2307 10.030 6.165 13.502 -2.1901 1.3296 0.5502 - 141TRP CA 2308 10.090 6.222 13.688 -0.1200 -0.1932 0.6757 - 141TRP HA 2309 10.083 6.316 13.740 -0.3916 -1.0730 2.2056 - 141TRP CB 2310 9.981 6.126 13.740 -0.0262 -0.5394 0.2319 - 141TRP HB1 2311 10.010 6.019 13.733 -2.0439 -1.0314 -0.4848 - 141TRP HB2 2312 9.896 6.124 13.669 0.1107 -0.8222 0.0808 - 141TRP CG 2313 9.931 6.158 13.877 0.3647 -0.4945 0.3657 - 141TRP CD1 2314 9.995 6.240 13.965 -0.3224 0.2239 0.1845 - 141TRP HD1 2315 10.092 6.286 13.951 -0.3779 0.3978 0.3343 - 141TRP NE1 2316 9.917 6.251 14.077 -0.5222 0.0894 0.0586 - 141TRP HE1 2317 9.940 6.298 14.160 -0.9848 0.7967 -0.2156 - 141TRP CE2 2318 9.796 6.195 14.051 -0.3557 -0.1147 -0.2615 - 141TRP CD2 2319 9.805 6.121 13.934 0.0123 -0.1736 -0.2024 - 141TRP CE3 2320 9.696 6.051 13.893 0.0790 -0.2046 -0.2965 - 141TRP HE3 2321 9.690 5.995 13.801 -1.8307 0.9092 -0.8808 - 141TRP CZ3 2322 9.585 6.046 13.974 0.4653 -0.2963 0.2272 - 141TRP HZ3 2323 9.493 6.000 13.942 0.5051 -0.5923 0.5311 - 141TRP CZ2 2324 9.686 6.194 14.132 -0.2760 0.1353 -0.1567 - 141TRP HZ2 2325 9.678 6.253 14.222 -0.4879 0.7601 -0.5801 - 141TRP CH2 2326 9.580 6.116 14.092 -0.2187 -0.0510 0.0510 - 141TRP HH2 2327 9.484 6.114 14.142 -0.9332 0.6187 -1.2981 - 141TRP C 2328 10.221 6.153 13.705 0.1189 0.0553 -0.1856 - 141TRP O 2329 10.306 6.153 13.616 0.1752 -0.2404 -0.1247 - 142SER N 2330 10.243 6.086 13.819 0.0147 -0.0055 -0.1988 - 142SER HN 2331 10.174 6.072 13.891 -0.5837 -1.0400 -0.9694 - 142SER CA 2332 10.355 5.998 13.832 -0.0893 -0.1291 -0.1632 - 142SER HA 2333 10.437 6.046 13.782 -0.8376 0.8617 -0.4416 - 142SER CB 2334 10.393 5.985 13.981 0.1062 0.3603 -0.1601 - 142SER HB1 2335 10.312 5.943 14.044 0.1004 2.2949 1.1324 - 142SER HB2 2336 10.418 6.086 14.019 -0.5896 0.5475 -0.2095 - 142SER OG 2337 10.505 5.903 14.010 0.0230 0.0362 -0.7510 - 142SER HG1 2338 10.540 5.926 14.096 -1.6176 0.3845 -0.1797 - 142SER C 2339 10.332 5.865 13.770 -0.0498 -0.2483 0.0824 - 142SER O 2340 10.220 5.814 13.757 0.1127 -0.5553 -0.0631 - 143GLY N 2341 10.441 5.798 13.729 0.2268 0.0583 0.3194 - 143GLY HN 2342 10.525 5.846 13.754 -0.1473 -0.9404 3.5746 - 143GLY CA 2343 10.447 5.668 13.671 0.4492 0.1824 0.0666 - 143GLY HA1 2344 10.550 5.634 13.676 0.2836 -0.5263 -1.0360 - 143GLY HA2 2345 10.397 5.670 13.575 1.7160 0.4914 -0.5988 - 143GLY C 2346 10.371 5.565 13.748 0.0973 0.4018 -0.0095 - 143GLY O 2347 10.303 5.483 13.686 0.0069 -0.1646 0.8388 - 144ARG N 2348 10.366 5.570 13.882 -0.1572 0.1949 -0.0046 - 144ARG HN 2349 10.409 5.645 13.933 0.5276 -0.9310 1.0974 - 144ARG CA 2350 10.273 5.479 13.942 0.5581 -0.2501 0.4427 - 144ARG HA 2351 10.183 5.488 13.883 0.0009 -4.4479 0.6435 - 144ARG CB 2352 10.320 5.333 13.934 0.8247 -0.1746 0.6582 - 144ARG HB1 2353 10.248 5.283 13.866 -0.9252 1.2437 1.4695 - 144ARG HB2 2354 10.423 5.319 13.894 0.9280 1.3602 0.4075 - 144ARG CG 2355 10.319 5.240 14.056 -0.3572 -0.5679 0.3460 - 144ARG HG1 2356 10.229 5.254 14.120 -0.7655 -0.8417 -0.1633 - 144ARG HG2 2357 10.319 5.135 14.018 -0.8356 -1.1679 1.9882 - 144ARG CD 2358 10.437 5.266 14.150 -0.3038 0.1801 0.0603 - 144ARG HD1 2359 10.534 5.259 14.096 -1.4831 -2.3332 -1.7239 - 144ARG HD2 2360 10.436 5.369 14.191 0.6413 0.4685 -0.6320 - 144ARG NE 2361 10.436 5.167 14.260 0.1326 0.0291 -0.0724 - 144ARG HE 2362 10.348 5.121 14.269 -0.6126 1.3578 -0.6362 - 144ARG CZ 2363 10.519 5.163 14.369 0.2013 0.0701 -0.1287 - 144ARG NH1 2364 10.468 5.090 14.472 -0.4724 0.7261 0.0137 - 144ARG HH11 2365 10.513 5.101 14.561 0.5477 0.1145 -0.4252 - 144ARG HH12 2366 10.386 5.041 14.445 -0.2720 0.5975 -0.3567 - 144ARG NH2 2367 10.630 5.242 14.385 0.2283 -0.0305 0.2019 - 144ARG HH21 2368 10.644 5.319 14.323 2.3962 -0.7010 -0.1320 - 144ARG HH22 2369 10.663 5.244 14.479 1.2690 -2.2990 -0.1133 - 144ARG C 2370 10.224 5.537 14.070 -0.7083 -0.3298 -0.0099 - 144ARG O 2371 10.238 5.490 14.183 -1.1912 0.2656 0.2945 - 145THR N 2372 10.137 5.637 14.052 0.0170 0.3093 0.0457 - 145THR HN 2373 10.127 5.680 13.962 -0.8262 -0.8452 -0.4131 - 145THR CA 2374 10.020 5.651 14.134 0.2134 0.0007 0.3782 - 145THR HA 2375 10.042 5.638 14.239 -1.1983 -3.3120 0.2698 - 145THR CB 2376 9.947 5.781 14.124 0.0389 -0.1360 -0.1199 - 145THR HB 2377 9.850 5.773 14.178 0.3795 -0.1160 0.4883 - 145THR OG1 2378 9.908 5.821 13.993 0.0141 0.4285 0.0583 - 145THR HG1 2379 9.833 5.878 14.009 0.8139 0.8409 2.3409 - 145THR CG2 2380 10.029 5.902 14.170 0.2295 -0.0129 -0.7848 - 145THR HG21 2381 9.985 6.004 14.165 1.5811 0.5753 -0.9283 - 145THR HG22 2382 10.132 5.907 14.128 0.4976 2.2895 0.0997 - 145THR HG23 2383 10.048 5.889 14.279 -2.2580 0.3268 -0.2972 - 145THR C 2384 9.924 5.548 14.084 0.7138 -0.2077 -0.1529 - 145THR O 2385 9.932 5.504 13.969 -0.6659 0.1106 -0.3654 - 146ILE N 2386 9.832 5.501 14.170 0.4726 -0.1538 -0.3733 - 146ILE HN 2387 9.824 5.549 14.257 -0.1272 -1.4542 0.2877 - 146ILE CA 2388 9.767 5.376 14.148 -0.0118 0.0280 0.0557 - 146ILE HA 2389 9.802 5.328 14.057 0.7379 -0.3525 0.5392 - 146ILE CB 2390 9.803 5.282 14.259 -0.5435 0.0518 0.2469 - 146ILE HB 2391 9.909 5.304 14.283 -0.2062 1.5904 -2.5554 - 146ILE CG2 2392 9.731 5.310 14.392 -0.0170 0.3553 0.4689 - 146ILE HG21 2393 9.753 5.231 14.467 -1.8935 1.4176 2.1535 - 146ILE HG22 2394 9.622 5.321 14.371 0.0843 -1.0460 -0.8592 - 146ILE HG23 2395 9.757 5.409 14.433 0.4627 0.9354 -1.2080 - 146ILE CG1 2396 9.789 5.135 14.215 -0.2063 0.1296 -0.1015 - 146ILE HG11 2397 9.681 5.110 14.210 -0.5612 1.5858 0.1223 - 146ILE HG12 2398 9.831 5.079 14.302 -0.2622 0.1975 -0.0282 - 146ILE CD 2399 9.859 5.085 14.089 0.3433 0.0399 0.2379 - 146ILE HD1 2400 9.969 5.088 14.105 0.1917 2.5231 0.8632 - 146ILE HD2 2401 9.828 5.142 13.998 -0.3958 0.0076 0.4649 - 146ILE HD3 2402 9.816 4.984 14.072 -0.7608 0.9079 -2.1709 - 146ILE C 2403 9.622 5.386 14.116 0.1775 -0.5397 -1.0110 - 146ILE O 2404 9.538 5.296 14.116 0.0305 -0.3984 0.6465 - 147GLU N 2405 9.588 5.511 14.079 -0.1463 -0.3360 -0.0156 - 147GLU HN 2406 9.667 5.572 14.077 -0.5621 0.2480 0.8089 - 147GLU CA 2407 9.464 5.569 14.038 0.1733 0.1861 -0.2404 - 147GLU HA 2408 9.385 5.523 14.095 -1.7596 0.7028 -2.4524 - 147GLU CB 2409 9.473 5.720 14.063 0.2416 0.2057 -0.3421 - 147GLU HB1 2410 9.552 5.739 14.139 0.4465 -1.6836 -0.0999 - 147GLU HB2 2411 9.491 5.770 13.966 -1.7760 -1.0594 -1.3769 - 147GLU CG 2412 9.346 5.776 14.129 0.0242 -0.4739 -0.1848 - 147GLU HG1 2413 9.315 5.707 14.211 -2.6199 1.3164 0.3274 - 147GLU HG2 2414 9.358 5.873 14.182 -1.3416 -1.0133 1.1000 - 147GLU CD 2415 9.231 5.796 14.031 -0.4022 0.0677 0.4194 - 147GLU OE1 2416 9.154 5.700 14.004 -0.0294 -0.0721 -0.1360 - 147GLU OE2 2417 9.215 5.913 13.988 0.1971 -0.1806 -0.4697 - 147GLU C 2418 9.438 5.549 13.892 -0.5431 -0.0140 -0.0785 - 147GLU O 2419 9.358 5.606 13.817 -0.2595 0.5274 0.0310 - 148MET N 2420 9.496 5.438 13.846 -0.4975 -0.0567 0.0922 - 148MET HN 2421 9.561 5.388 13.903 -0.3740 0.6962 0.6029 - 148MET CA 2422 9.494 5.396 13.709 0.1513 0.3432 -0.0391 - 148MET HA 2423 9.401 5.407 13.656 0.0245 1.1901 0.3656 - 148MET CB 2424 9.619 5.457 13.642 0.2540 0.0235 -0.1593 - 148MET HB1 2425 9.718 5.424 13.681 0.0712 -0.1469 0.1546 - 148MET HB2 2426 9.609 5.425 13.536 2.6457 -0.4602 -0.2564 - 148MET CG 2427 9.625 5.610 13.639 0.2226 0.0363 0.4063 - 148MET HG1 2428 9.535 5.654 13.591 0.8124 0.3280 -0.4403 - 148MET HG2 2429 9.628 5.648 13.743 1.1420 -0.4184 0.5409 - 148MET SD 2430 9.769 5.668 13.545 -0.0608 -0.2201 -0.1916 - 148MET CE 2431 9.879 5.660 13.690 -0.3173 -0.3394 0.0063 - 148MET HE1 2432 9.874 5.564 13.746 1.7463 1.0083 2.5224 - 148MET HE2 2433 9.852 5.744 13.757 -0.9057 -0.5698 0.0593 - 148MET HE3 2434 9.986 5.670 13.663 -0.5015 -0.2177 -0.6947 - 148MET C 2435 9.517 5.249 13.712 0.4097 0.3863 -0.0121 - 148MET O 2436 9.567 5.194 13.810 -0.1632 0.0720 0.1033 - 149ASP N 2437 9.476 5.177 13.606 -0.1189 0.2413 0.2908 - 149ASP HN 2438 9.421 5.221 13.536 -0.4112 -0.4824 0.0645 - 149ASP CA 2439 9.488 5.035 13.594 0.0310 0.3388 -0.7117 - 149ASP HA 2440 9.471 5.003 13.695 0.7103 -1.7381 -1.2527 - 149ASP CB 2441 9.370 4.975 13.514 -0.4919 0.2010 0.1658 - 149ASP HB1 2442 9.370 5.013 13.409 -0.6948 1.5044 0.6336 - 149ASP HB2 2443 9.375 4.864 13.522 -0.1509 0.0486 -2.0718 - 149ASP CG 2444 9.234 5.013 13.571 -0.3275 0.1805 0.5666 - 149ASP OD1 2445 9.166 5.102 13.513 0.5484 0.1320 -0.5602 - 149ASP OD2 2446 9.196 4.959 13.677 0.1755 0.2664 0.8011 - 149ASP C 2447 9.619 4.990 13.539 0.3987 0.3842 0.1448 - 149ASP O 2448 9.657 4.874 13.554 -0.1821 0.1129 -0.4732 - 150ASP N 2449 9.695 5.082 13.476 -0.0012 0.8298 0.2973 - 150ASP HN 2450 9.656 5.173 13.475 1.5304 1.4697 -0.7609 - 150ASP CA 2451 9.821 5.062 13.411 -0.2231 0.3561 0.0222 - 150ASP HA 2452 9.856 4.964 13.440 -1.8712 -0.3939 -0.4825 - 150ASP CB 2453 9.808 5.076 13.258 -0.0056 -0.1675 -0.0385 - 150ASP HB1 2454 9.703 5.051 13.235 -0.5242 -0.5775 2.6720 - 150ASP HB2 2455 9.834 5.179 13.226 1.2903 -0.6965 -0.7132 - 150ASP CG 2456 9.903 4.977 13.192 -0.1651 -0.1640 -0.2568 - 150ASP OD1 2457 9.970 4.889 13.252 0.7532 0.6282 -0.1048 - 150ASP OD2 2458 9.906 4.973 13.066 -0.0339 0.0093 -0.2648 - 150ASP C 2459 9.918 5.161 13.466 0.0750 0.0222 0.1146 - 150ASP O 2460 9.879 5.255 13.536 -0.1545 -0.0433 0.0769 - 151THR N 2461 10.049 5.140 13.447 0.0826 -0.2623 0.5198 - 151THR HN 2462 10.083 5.061 13.395 0.6972 0.6895 -0.5122 - 151THR CA 2463 10.156 5.232 13.466 0.0613 -0.1014 -0.1561 - 151THR HA 2464 10.137 5.288 13.556 1.6153 0.0644 0.0717 - 151THR CB 2465 10.283 5.153 13.481 -0.1494 -0.4661 -0.3213 - 151THR HB 2466 10.367 5.222 13.506 -0.5911 0.0851 -0.3346 - 151THR OG1 2467 10.309 5.073 13.367 0.2771 -0.2749 -0.3595 - 151THR HG1 2468 10.379 5.011 13.389 -0.5125 -0.6007 1.3228 - 151THR CG2 2469 10.264 5.056 13.599 0.1429 -0.2166 -0.0808 - 151THR HG21 2470 10.364 5.028 13.637 -0.1473 0.1316 0.9523 - 151THR HG22 2471 10.207 4.966 13.569 0.5865 -0.5098 -0.0408 - 151THR HG23 2472 10.209 5.092 13.689 0.3275 0.3438 -0.1880 - 151THR C 2473 10.168 5.330 13.353 0.0345 0.0524 -0.0327 - 151THR O 2474 10.180 5.303 13.234 0.7611 0.0688 0.0365 - 152ILE N 2475 10.170 5.459 13.390 0.3049 0.1166 -0.2531 - 152ILE HN 2476 10.166 5.489 13.485 -0.9389 0.8370 -0.5395 - 152ILE CA 2477 10.171 5.559 13.287 0.4354 0.4730 0.0840 - 152ILE HA 2478 10.114 5.532 13.200 1.0255 2.6301 -0.9581 - 152ILE CB 2479 10.092 5.671 13.347 -0.3001 -0.1260 0.2232 - 152ILE HB 2480 9.999 5.621 13.380 -0.1218 -1.5374 -1.3955 - 152ILE CG2 2481 10.161 5.735 13.469 -0.1779 -0.0898 0.1357 - 152ILE HG21 2482 10.103 5.822 13.508 -1.5749 -1.0590 0.2116 - 152ILE HG22 2483 10.176 5.667 13.555 2.0151 0.2844 0.0648 - 152ILE HG23 2484 10.263 5.773 13.446 0.1054 -0.1638 1.2188 - 152ILE CG1 2485 10.045 5.771 13.240 0.5565 0.3734 0.3087 - 152ILE HG11 2486 10.129 5.823 13.188 -0.5361 1.3450 -0.4801 - 152ILE HG12 2487 9.990 5.712 13.164 -0.1764 1.1289 0.2550 - 152ILE CD 2488 9.959 5.882 13.300 0.5556 0.3926 0.2580 - 152ILE HD1 2489 9.888 5.823 13.364 0.9442 0.4956 0.7810 - 152ILE HD2 2490 9.887 5.925 13.227 0.0191 0.4704 0.8253 - 152ILE HD3 2491 10.013 5.961 13.356 1.8215 0.2422 -0.7526 - 152ILE C 2492 10.307 5.591 13.234 0.6389 -0.1379 0.2446 - 152ILE O 2493 10.345 5.704 13.206 0.3456 -0.1260 -0.1073 - 153GLN N 2494 10.399 5.494 13.214 0.0784 -0.5796 -0.1941 - 153GLN HN 2495 10.378 5.402 13.246 -0.2803 -0.2730 0.4650 - 153GLN CA 2496 10.529 5.525 13.164 0.2378 -0.4475 0.3140 - 153GLN HA 2497 10.511 5.589 13.079 -1.3790 -0.3165 0.7533 - 153GLN CB 2498 10.616 5.597 13.268 0.3876 -0.4644 0.2056 - 153GLN HB1 2499 10.559 5.682 13.311 -0.4609 -1.1163 0.3576 - 153GLN HB2 2500 10.630 5.536 13.361 0.8422 1.2177 1.2628 - 153GLN CG 2501 10.744 5.658 13.210 -0.2326 0.5681 -0.0356 - 153GLN HG1 2502 10.722 5.760 13.170 0.3071 -0.0081 -1.7964 - 153GLN HG2 2503 10.777 5.594 13.126 -0.9897 -0.5376 0.5138 - 153GLN CD 2504 10.860 5.672 13.307 0.1535 -0.0480 -0.4144 - 153GLN OE1 2505 10.913 5.780 13.333 -0.1630 0.0178 -0.0309 - 153GLN NE2 2506 10.896 5.556 13.368 -0.2098 0.1508 0.1779 - 153GLN HE21 2507 10.960 5.562 13.445 -0.4705 -0.4668 0.4560 - 153GLN HE22 2508 10.837 5.481 13.339 -0.7537 0.8945 -0.6379 - 153GLN C 2509 10.614 5.410 13.124 0.1555 -0.2771 -0.3369 - 153GLN O 2510 10.698 5.369 13.204 0.6020 0.3222 -0.4872 - 154PRO N 2511 10.617 5.380 12.997 0.3304 -0.2004 -0.3510 - 154PRO CD 2512 10.510 5.403 12.902 -0.0541 -0.1656 0.0725 - 154PRO HD1 2513 10.411 5.385 12.949 0.6362 -0.7875 1.2679 - 154PRO HD2 2514 10.520 5.503 12.855 0.4662 -1.2159 -2.0636 - 154PRO CA 2515 10.713 5.284 12.951 0.1748 -0.3759 -0.3003 - 154PRO HA 2516 10.695 5.195 13.008 0.3956 0.0453 0.4265 - 154PRO CB 2517 10.676 5.258 12.805 -0.3750 0.1829 -0.2676 - 154PRO HB1 2518 10.699 5.155 12.772 1.2908 1.1330 -2.1342 - 154PRO HB2 2519 10.731 5.333 12.743 -0.5998 0.8668 0.3630 - 154PRO CG 2520 10.528 5.296 12.793 -0.3439 0.2676 -0.3966 - 154PRO HG1 2521 10.508 5.325 12.687 2.0095 1.0461 -0.6271 - 154PRO HG2 2522 10.472 5.204 12.822 1.3012 -0.4626 0.4949 - 154PRO C 2523 10.858 5.317 12.962 0.1153 -0.3030 0.1161 - 154PRO O 2524 10.898 5.433 12.952 0.4839 -0.4615 -0.2851 - 155ARG N 2525 10.937 5.212 12.989 -0.4238 -0.5358 0.7890 - 155ARG HN 2526 10.886 5.128 13.005 0.2665 -1.5113 -1.9940 - 155ARG CA 2527 11.079 5.212 12.972 -0.5198 0.1173 -0.1026 - 155ARG HA 2528 11.119 5.312 12.969 0.6150 -0.3498 -0.6771 - 155ARG CB 2529 11.146 5.125 13.080 0.1262 0.2795 -0.3788 - 155ARG HB1 2530 11.101 5.024 13.091 0.0739 0.5083 1.5651 - 155ARG HB2 2531 11.253 5.121 13.049 0.7915 0.3052 1.8978 - 155ARG CG 2532 11.142 5.186 13.221 0.3817 0.3674 -0.4059 - 155ARG HG1 2533 11.208 5.274 13.215 1.3731 -0.2710 1.1320 - 155ARG HG2 2534 11.040 5.221 13.250 0.9359 0.7966 1.0027 - 155ARG CD 2535 11.199 5.086 13.322 -0.2263 -0.2099 -0.6312 - 155ARG HD1 2536 11.218 5.127 13.424 -0.6319 -1.4572 -0.0514 - 155ARG HD2 2537 11.291 5.041 13.280 0.9482 0.4719 1.2318 - 155ARG NE 2538 11.089 4.988 13.340 -0.0875 -0.3732 -0.6496 - 155ARG HE 2539 10.993 5.017 13.334 0.7596 2.6793 0.8205 - 155ARG CZ 2540 11.107 4.853 13.351 0.2110 -0.2573 0.2100 - 155ARG NH1 2541 11.229 4.795 13.334 0.3851 0.2387 -0.2586 - 155ARG HH11 2542 11.221 4.695 13.332 2.3725 0.0081 2.7076 - 155ARG HH12 2543 11.294 4.844 13.275 -0.1692 0.9462 -0.2564 - 155ARG NH2 2544 11.006 4.775 13.398 0.0814 -0.0069 0.3695 - 155ARG HH21 2545 10.916 4.814 13.417 -0.9852 -1.7012 -1.1284 - 155ARG HH22 2546 11.028 4.680 13.420 -0.7419 -0.2351 0.2195 - 155ARG C 2547 11.110 5.149 12.840 -0.2375 0.0248 0.0028 - 155ARG O 2548 11.104 5.028 12.821 -0.1236 -0.0150 0.2211 - 156ILE N 2549 11.139 5.230 12.737 -0.7389 -0.0656 -0.2034 - 156ILE HN 2550 11.131 5.329 12.745 0.2612 -0.1540 2.0242 - 156ILE CA 2551 11.150 5.174 12.606 0.0918 -0.2075 -0.0887 - 156ILE HA 2552 11.152 5.066 12.613 0.0898 -0.1818 0.3000 - 156ILE CB 2553 11.037 5.207 12.512 -0.1074 0.3153 0.3354 - 156ILE HB 2554 11.054 5.177 12.406 2.1165 0.7238 0.5693 - 156ILE CG2 2555 10.911 5.136 12.564 0.1032 -0.3973 -0.1158 - 156ILE HG21 2556 10.864 5.196 12.645 0.9188 1.6823 -1.1672 - 156ILE HG22 2557 10.838 5.114 12.483 -1.7318 1.8497 0.9311 - 156ILE HG23 2558 10.944 5.039 12.606 0.8809 0.1542 0.5373 - 156ILE CG1 2559 11.013 5.358 12.498 -0.4848 0.2061 -0.2051 - 156ILE HG11 2560 10.989 5.399 12.599 -1.1879 2.4487 -1.2715 - 156ILE HG12 2561 11.103 5.408 12.457 -1.3060 0.5069 -1.6357 - 156ILE CD 2562 10.900 5.394 12.402 -0.7989 0.5251 0.2854 - 156ILE HD1 2563 10.884 5.504 12.400 0.9866 0.8114 1.9005 - 156ILE HD2 2564 10.910 5.370 12.294 -0.1723 1.9861 0.0138 - 156ILE HD3 2565 10.797 5.363 12.431 -0.5055 -0.3120 0.4343 - 156ILE C 2566 11.272 5.219 12.533 -0.2161 0.1916 -0.3574 - 156ILE O 2567 11.339 5.320 12.554 -0.6162 0.4309 -0.2206 - 157GLN N 2568 11.312 5.136 12.435 0.2815 0.1346 -0.1095 - 157GLN HN 2569 11.261 5.050 12.431 1.0094 -0.2996 0.0667 - 157GLN CA 2570 11.413 5.161 12.338 0.4435 0.3220 0.1067 - 157GLN HA 2571 11.442 5.264 12.348 -1.9339 1.0377 -0.3193 - 157GLN CB 2572 11.527 5.060 12.359 -0.2067 -0.5083 -0.3953 - 157GLN HB1 2573 11.562 5.054 12.464 1.5220 -2.2638 -1.0474 - 157GLN HB2 2574 11.501 4.957 12.328 -1.0521 -0.0396 -1.2315 - 157GLN CG 2575 11.642 5.103 12.266 -0.2434 -0.0747 -0.2483 - 157GLN HG1 2576 11.724 5.029 12.266 0.2170 0.4459 -0.1100 - 157GLN HG2 2577 11.606 5.115 12.161 1.3763 -2.0711 -1.0313 - 157GLN CD 2578 11.699 5.234 12.318 -0.3589 -0.2339 0.2673 - 157GLN OE1 2579 11.649 5.339 12.279 -0.5373 -0.5945 -0.4734 - 157GLN NE2 2580 11.811 5.223 12.395 0.3129 0.4786 -0.6048 - 157GLN HE21 2581 11.840 5.303 12.447 -0.3618 1.0292 -1.0812 - 157GLN HE22 2582 11.862 5.138 12.379 -0.3474 -0.0649 0.1711 - 157GLN C 2583 11.360 5.144 12.199 -0.2476 0.3807 0.3636 - 157GLN O 2584 11.331 5.029 12.170 0.2248 0.1047 0.9726 - 158ALA N 2585 11.358 5.248 12.114 -0.8631 -0.2172 -0.3522 - 158ALA HN 2586 11.372 5.344 12.139 0.0107 0.0182 -1.7504 - 158ALA CA 2587 11.339 5.231 11.974 0.1601 0.0804 -0.5162 - 158ALA HA 2588 11.254 5.166 11.959 -0.1396 -0.2045 2.4896 - 158ALA CB 2589 11.325 5.365 11.900 0.2251 0.3474 -0.0489 - 158ALA HB1 2590 11.257 5.333 11.817 0.6345 0.7389 -0.5302 - 158ALA HB2 2591 11.281 5.448 11.959 0.6592 -0.1273 0.9270 - 158ALA HB3 2592 11.429 5.396 11.877 0.2608 -0.6077 -1.2211 - 158ALA C 2593 11.460 5.165 11.916 0.1551 -0.3083 -0.0816 - 158ALA O 2594 11.569 5.218 11.929 0.1648 -0.2218 -0.5306 - 159LYS N 2595 11.447 5.048 11.849 -0.0942 0.1553 -0.8430 - 159LYS HN 2596 11.366 4.992 11.832 0.2244 -0.9712 1.3121 - 159LYS CA 2597 11.557 4.964 11.815 0.2628 0.2343 0.0678 - 159LYS HA 2598 11.648 5.008 11.852 0.5863 -0.7182 0.4136 - 159LYS CB 2599 11.526 4.832 11.888 0.1770 0.2154 0.0164 - 159LYS HB1 2600 11.444 4.851 11.961 1.4113 2.4069 0.8586 - 159LYS HB2 2601 11.492 4.755 11.816 -0.7588 0.3808 0.2871 - 159LYS CG 2602 11.649 4.778 11.962 0.1354 0.1086 0.0032 - 159LYS HG1 2603 11.625 4.707 12.044 2.0750 -3.4555 -2.5107 - 159LYS HG2 2604 11.708 4.861 12.007 -0.5827 1.3292 -1.2993 - 159LYS CD 2605 11.746 4.704 11.870 0.0670 -0.0616 0.0457 - 159LYS HD1 2606 11.796 4.621 11.925 -0.7594 -0.7049 -0.1713 - 159LYS HD2 2607 11.689 4.656 11.787 -0.8093 1.4752 -0.2458 - 159LYS CE 2608 11.856 4.793 11.812 -0.6216 0.4238 -0.4942 - 159LYS HE1 2609 11.825 4.899 11.807 -0.7920 0.3282 -1.4070 - 159LYS HE2 2610 11.951 4.790 11.869 0.2011 0.1623 -1.8656 - 159LYS NZ 2611 11.892 4.747 11.676 0.0978 -0.3533 -0.0555 - 159LYS HZ1 2612 11.943 4.657 11.669 0.0335 -0.2479 -1.8815 - 159LYS HZ2 2613 11.952 4.822 11.634 -0.0108 -1.7707 -2.7030 - 159LYS HZ3 2614 11.806 4.740 11.618 -1.2416 -1.5797 2.0529 - 159LYS C 2615 11.573 4.941 11.668 0.0199 0.0310 0.0780 - 159LYS O 2616 11.637 4.844 11.629 -0.5268 -0.3340 0.0883 - 160ILE N 2617 11.522 5.034 11.586 -0.3259 -0.2010 0.0330 - 160ILE HN 2618 11.466 5.105 11.628 0.7954 1.7939 -1.8384 - 160ILE CA 2619 11.521 5.031 11.443 -0.1272 0.3023 0.0157 - 160ILE HA 2620 11.482 4.936 11.407 0.3798 0.5512 -1.1997 - 160ILE CB 2621 11.432 5.145 11.403 0.4540 0.7316 -0.0258 - 160ILE HB 2622 11.331 5.133 11.448 0.5659 0.8574 0.2672 - 160ILE CG2 2623 11.473 5.284 11.454 -0.2824 0.8194 0.3283 - 160ILE HG21 2624 11.408 5.371 11.431 -2.0349 -0.1259 1.7233 - 160ILE HG22 2625 11.576 5.315 11.425 0.4664 -0.2200 1.8262 - 160ILE HG23 2626 11.487 5.283 11.564 0.0267 0.1716 0.2829 - 160ILE CG1 2627 11.425 5.165 11.250 -0.2650 -0.0039 -0.0836 - 160ILE HG11 2628 11.361 5.255 11.241 0.7897 0.8263 0.8378 - 160ILE HG12 2629 11.522 5.190 11.203 -0.2943 2.1375 0.9732 - 160ILE CD 2630 11.366 5.045 11.175 -0.4884 0.2943 -0.3771 - 160ILE HD1 2631 11.263 5.026 11.214 -0.1430 0.0064 0.3973 - 160ILE HD2 2632 11.419 4.949 11.189 0.3940 0.7962 -0.2589 - 160ILE HD3 2633 11.365 5.058 11.065 1.1508 0.0906 -0.4167 - 160ILE C 2634 11.660 5.045 11.393 0.1776 -0.2707 0.7094 - 160ILE O 2635 11.701 4.982 11.295 -0.4720 0.0429 0.2341 - 161TYR N 2636 11.752 5.117 11.461 0.1532 -0.1421 0.6015 - 161TYR HN 2637 11.716 5.154 11.546 0.1225 -0.5403 0.7817 - 161TYR CA 2638 11.886 5.151 11.424 0.1342 -0.3654 0.3504 - 161TYR HA 2639 11.874 5.164 11.317 0.5024 -2.6340 0.0355 - 161TYR CB 2640 11.930 5.287 11.481 0.1406 -0.2216 -0.0027 - 161TYR HB1 2641 12.039 5.305 11.468 0.1507 -0.2082 0.0828 - 161TYR HB2 2642 11.896 5.378 11.429 0.5819 0.3612 0.7425 - 161TYR CG 2643 11.885 5.302 11.622 -0.1683 -0.0749 -0.1106 - 161TYR CD1 2644 11.793 5.398 11.657 -0.2959 -0.1560 -0.2222 - 161TYR HD1 2645 11.747 5.460 11.582 -0.8155 -1.7343 -1.2040 - 161TYR CE1 2646 11.761 5.421 11.789 0.2604 0.0518 -0.1187 - 161TYR HE1 2647 11.682 5.491 11.811 0.9988 0.8562 -0.0340 - 161TYR CZ 2648 11.833 5.357 11.888 -0.0112 0.2739 0.2276 - 161TYR OH 2649 11.806 5.368 12.026 0.4097 0.1550 0.3171 - 161TYR HH 2650 11.823 5.279 12.057 3.5251 0.1931 -1.2258 - 161TYR CD2 2651 11.953 5.236 11.722 -0.1592 -0.0911 -0.1355 - 161TYR HD2 2652 12.033 5.167 11.697 1.6932 2.2997 -0.7489 - 161TYR CE2 2653 11.930 5.266 11.854 0.1285 0.5967 -0.2448 - 161TYR HE2 2654 11.990 5.213 11.927 0.0376 0.7903 -0.0310 - 161TYR C 2655 11.994 5.049 11.432 0.5739 0.0990 0.1795 - 161TYR O 2656 11.974 4.938 11.483 0.0934 0.4250 0.7026 - 162LYS N 2657 12.114 5.081 11.380 0.5074 0.5477 0.3042 - 162LYS HN 2658 12.119 5.170 11.336 -2.0964 -0.0052 -1.1353 - 162LYS CA 2659 12.238 5.011 11.388 0.2977 0.1168 -0.1594 - 162LYS HA 2660 12.229 4.918 11.334 1.5833 0.0708 -0.2890 - 162LYS CB 2661 12.352 5.090 11.323 0.7185 -0.7820 -0.5133 - 162LYS HB1 2662 12.456 5.080 11.363 0.9229 -3.5135 -1.7220 - 162LYS HB2 2663 12.321 5.194 11.346 0.3146 -0.9591 -0.2528 - 162LYS CG 2664 12.360 5.064 11.173 0.4372 -0.5283 -0.5773 - 162LYS HG1 2665 12.396 4.960 11.155 0.8854 -0.0956 -2.1900 - 162LYS HG2 2666 12.257 5.068 11.130 -0.4024 -1.3104 1.3521 - 162LYS CD 2667 12.442 5.166 11.093 0.1058 0.3922 0.2784 - 162LYS HD1 2668 12.542 5.168 11.141 0.3138 -3.0488 0.0670 - 162LYS HD2 2669 12.387 5.259 11.118 -1.4815 -0.5442 0.3061 - 162LYS CE 2670 12.442 5.122 10.947 0.5366 0.8974 0.1262 - 162LYS HE1 2671 12.485 5.021 10.936 1.3647 0.9660 2.7791 - 162LYS HE2 2672 12.340 5.107 10.903 1.6500 0.2285 -2.2440 - 162LYS NZ 2673 12.508 5.221 10.858 0.4314 0.0799 -0.8749 - 162LYS HZ1 2674 12.476 5.213 10.760 -0.4259 1.7777 -0.7348 - 162LYS HZ2 2675 12.610 5.205 10.868 0.1575 -1.2033 0.0993 - 162LYS HZ3 2676 12.489 5.321 10.877 1.9082 -0.0105 1.0989 - 162LYS C 2677 12.288 4.964 11.520 -0.0351 -0.0168 -0.0717 - 162LYS O 2678 12.270 5.021 11.628 0.0690 0.0125 -0.0760 - 163GLU N 2679 12.374 4.861 11.513 0.0638 0.0477 0.1408 - 163GLU HN 2680 12.408 4.830 11.425 -0.5289 -1.4465 0.4185 - 163GLU CA 2681 12.432 4.794 11.626 -0.1093 -0.1111 0.1365 - 163GLU HA 2682 12.353 4.762 11.693 1.6433 -0.8597 1.8500 - 163GLU CB 2683 12.519 4.671 11.595 0.3915 0.1908 0.3598 - 163GLU HB1 2684 12.589 4.698 11.512 1.1648 -2.8137 0.0213 - 163GLU HB2 2685 12.583 4.637 11.680 2.0529 -2.2472 -1.8516 - 163GLU CG 2686 12.437 4.547 11.560 -0.0382 0.4986 0.2345 - 163GLU HG1 2687 12.347 4.539 11.625 -1.2108 1.3876 -1.2805 - 163GLU HG2 2688 12.490 4.451 11.582 1.0281 1.1459 0.5251 - 163GLU CD 2689 12.388 4.549 11.416 -0.0012 0.5120 0.2283 - 163GLU OE1 2690 12.267 4.523 11.393 -0.0483 0.7354 0.2697 - 163GLU OE2 2691 12.476 4.558 11.327 -0.1300 -0.0093 0.0355 - 163GLU C 2692 12.518 4.884 11.707 -0.2824 0.4366 -0.2786 - 163GLU O 2693 12.506 4.889 11.829 -0.3472 -0.7253 -0.2266 - 164ASN N 2694 12.605 4.969 11.649 -0.1160 0.1598 -0.4168 - 164ASN HN 2695 12.617 4.961 11.550 0.5579 2.1402 -0.4865 - 164ASN CA 2696 12.679 5.060 11.730 -0.6086 0.0656 0.1357 - 164ASN HA 2697 12.703 4.992 11.810 -2.3674 -1.0320 -0.2691 - 164ASN CB 2698 12.807 5.099 11.655 -0.6994 0.4027 0.1577 - 164ASN HB1 2699 12.799 5.191 11.593 -1.2120 0.2301 -0.0405 - 164ASN HB2 2700 12.829 5.015 11.586 -3.3280 -0.2269 0.0772 - 164ASN CG 2701 12.922 5.114 11.754 -0.3793 0.2508 -0.1923 - 164ASN OD1 2702 12.971 5.227 11.762 0.5281 -0.1516 -0.0645 - 164ASN ND2 2703 12.959 5.011 11.834 0.2720 0.7835 0.1922 - 164ASN HD21 2704 12.906 4.927 11.838 0.3859 0.6968 -0.1243 - 164ASN HD22 2705 13.041 5.021 11.891 -0.3062 -2.5561 1.6463 - 164ASN C 2706 12.603 5.175 11.788 -0.0650 0.3854 0.2119 - 164ASN O 2707 12.638 5.235 11.890 -0.1307 0.4070 0.2253 - 165PHE N 2708 12.487 5.209 11.730 -0.0364 -0.0582 -0.1218 - 165PHE HN 2709 12.453 5.167 11.646 -1.4810 -2.0199 1.4219 - 165PHE CA 2710 12.397 5.299 11.795 0.6151 0.2766 0.3246 - 165PHE HA 2711 12.449 5.386 11.833 0.6016 -0.9949 3.2385 - 165PHE CB 2712 12.289 5.344 11.695 -0.2034 -0.4155 0.9136 - 165PHE HB1 2713 12.323 5.313 11.594 -1.7243 -0.1866 0.3363 - 165PHE HB2 2714 12.190 5.297 11.716 -0.6663 0.2294 0.1776 - 165PHE CG 2715 12.277 5.492 11.691 -0.1955 -0.4385 0.0134 - 165PHE CD1 2716 12.171 5.563 11.744 0.4042 0.2923 0.2472 - 165PHE HD1 2717 12.091 5.502 11.783 -0.2009 -1.2313 -3.3456 - 165PHE CE1 2718 12.175 5.700 11.740 -0.0134 0.2904 -0.3334 - 165PHE HE1 2719 12.098 5.761 11.786 0.0232 -0.0832 0.2233 - 165PHE CZ 2720 12.284 5.764 11.686 0.1648 0.0829 -0.2058 - 165PHE HZ 2721 12.282 5.871 11.700 0.8124 -0.0089 0.6335 - 165PHE CD2 2722 12.377 5.554 11.620 -0.3005 -0.1305 0.1347 - 165PHE HD2 2723 12.458 5.497 11.577 -0.6144 -0.0234 -0.5963 - 165PHE CE2 2724 12.386 5.691 11.630 -0.0151 -0.1163 -0.2780 - 165PHE HE2 2725 12.471 5.745 11.591 1.8361 -2.3160 0.6519 - 165PHE C 2726 12.339 5.240 11.919 0.4208 -0.3695 -0.0737 - 165PHE O 2727 12.328 5.307 12.022 0.1155 -0.0024 -0.3474 - 166GLU N 2728 12.291 5.114 11.911 -0.0960 -0.1635 -0.2767 - 166GLU HN 2729 12.293 5.066 11.824 -0.5034 0.2950 -0.5329 - 166GLU CA 2730 12.224 5.060 12.025 -0.0325 -0.2636 -0.2843 - 166GLU HA 2731 12.165 5.139 12.069 -1.4470 0.0847 -2.7678 - 166GLU CB 2732 12.139 4.935 11.995 0.3441 -0.5576 -0.1080 - 166GLU HB1 2733 12.194 4.846 11.957 0.8126 -0.8302 1.2100 - 166GLU HB2 2734 12.082 4.953 11.901 0.6136 0.6601 -0.0421 - 166GLU CG 2735 12.052 4.897 12.115 0.1699 -0.1081 -0.0921 - 166GLU HG1 2736 11.997 4.804 12.089 -0.6382 -0.0868 1.5771 - 166GLU HG2 2737 12.118 4.873 12.201 0.5498 -0.7527 -0.5640 - 166GLU CD 2738 11.952 5.007 12.144 0.5211 0.2196 -0.1199 - 166GLU OE1 2739 11.948 5.038 12.266 -0.4189 0.0829 -0.1098 - 166GLU OE2 2740 11.885 5.063 12.053 -0.0867 -0.1048 0.1305 - 166GLU C 2741 12.319 5.012 12.129 0.0117 0.6255 0.0927 - 166GLU O 2742 12.288 5.023 12.247 0.1498 0.3863 0.1470 - 167GLU N 2743 12.434 4.956 12.087 0.0857 0.5580 0.3774 - 167GLU HN 2744 12.445 4.932 11.991 -0.3245 -2.4378 1.0869 - 167GLU CA 2745 12.542 4.922 12.174 -0.0864 -0.0299 0.3542 - 167GLU HA 2746 12.501 4.851 12.244 0.1142 -0.4880 0.0111 - 167GLU CB 2747 12.657 4.853 12.098 -0.1475 -0.1307 0.3490 - 167GLU HB1 2748 12.614 4.797 12.012 4.2548 1.4119 -2.8955 - 167GLU HB2 2749 12.734 4.923 12.061 -0.7705 2.2668 3.5643 - 167GLU CG 2750 12.724 4.758 12.197 -0.0866 -0.6221 -0.1628 - 167GLU HG1 2751 12.658 4.673 12.227 0.5077 -1.3267 -0.8409 - 167GLU HG2 2752 12.756 4.813 12.289 0.5392 0.4236 -1.0004 - 167GLU CD 2753 12.849 4.698 12.135 0.1058 -0.6188 0.2059 - 167GLU OE1 2754 12.845 4.650 12.018 0.1201 -0.0544 -0.0300 - 167GLU OE2 2755 12.955 4.695 12.203 0.3630 0.4214 -0.1594 - 167GLU C 2756 12.596 5.035 12.254 -0.0825 0.2414 -0.0392 - 167GLU O 2757 12.600 5.019 12.376 0.3341 -0.0520 -0.0848 - 168ASP N 2758 12.612 5.156 12.196 -0.3521 0.3221 0.0670 - 168ASP HN 2759 12.600 5.167 12.098 -1.1151 0.2880 0.1525 - 168ASP CA 2760 12.644 5.270 12.276 -0.0352 -0.1969 0.6816 - 168ASP HA 2761 12.698 5.228 12.360 0.4971 1.4806 1.1774 - 168ASP CB 2762 12.741 5.356 12.194 -0.4362 0.1593 0.5812 - 168ASP HB1 2763 12.805 5.303 12.121 0.0393 -0.5683 1.5209 - 168ASP HB2 2764 12.684 5.429 12.133 0.1984 0.4403 0.3345 - 168ASP CG 2765 12.836 5.430 12.288 0.0963 0.0908 0.1002 - 168ASP OD1 2766 12.886 5.537 12.243 0.3430 -0.0219 0.1074 - 168ASP OD2 2767 12.880 5.369 12.389 0.3872 0.0060 -0.0713 - 168ASP C 2768 12.532 5.357 12.324 0.0823 0.2670 0.0929 - 168ASP O 2769 12.551 5.466 12.378 -0.5169 0.1568 0.5321 - 169LYS N 2770 12.405 5.317 12.302 -0.0120 0.6264 -0.0192 - 169LYS HN 2771 12.380 5.232 12.256 -1.9716 1.1212 0.1514 - 169LYS CA 2772 12.295 5.383 12.365 -0.6464 -0.2040 -0.2449 - 169LYS HA 2773 12.311 5.489 12.346 -2.3913 0.2516 0.8235 - 169LYS CB 2774 12.164 5.329 12.306 -0.6968 -0.0363 -0.2910 - 169LYS HB1 2775 12.111 5.256 12.370 -0.8863 0.3046 -0.0667 - 169LYS HB2 2776 12.186 5.275 12.212 0.2957 0.9286 -0.6167 - 169LYS CG 2777 12.067 5.444 12.277 -0.6007 -0.0597 -0.7016 - 169LYS HG1 2778 11.964 5.402 12.277 -1.1467 1.2394 -1.6467 - 169LYS HG2 2779 12.073 5.504 12.370 0.6364 0.2897 -1.0001 - 169LYS CD 2780 12.095 5.516 12.145 0.1690 0.4318 -0.2647 - 169LYS HD1 2781 12.091 5.436 12.068 -1.6760 -0.3866 0.6655 - 169LYS HD2 2782 12.199 5.555 12.143 -0.5107 2.2483 0.0575 - 169LYS CE 2783 11.995 5.628 12.115 -0.2651 0.1101 0.0214 - 169LYS HE1 2784 12.036 5.716 12.168 0.0175 1.8204 -3.0301 - 169LYS HE2 2785 11.990 5.661 12.009 -1.6236 2.4069 0.8081 - 169LYS NZ 2786 11.858 5.602 12.163 -0.3924 0.0405 -0.3477 - 169LYS HZ1 2787 11.850 5.579 12.265 -0.5581 -0.4436 -0.4639 - 169LYS HZ2 2788 11.813 5.522 12.114 -0.0011 0.0597 -0.7155 - 169LYS HZ3 2789 11.798 5.685 12.144 -0.8209 -0.1021 0.3653 - 169LYS C 2790 12.299 5.366 12.513 -0.2086 -0.1932 -0.2512 - 169LYS O 2791 12.267 5.462 12.583 0.2638 -0.2839 0.0910 - 170LEU N 2792 12.338 5.246 12.560 -0.3859 -0.1496 0.0006 - 170LEU HN 2793 12.367 5.178 12.493 0.8152 1.9083 -1.5865 - 170LEU CA 2794 12.372 5.215 12.695 -0.7454 0.0413 0.1360 - 170LEU HA 2795 12.282 5.191 12.750 -0.7382 0.4521 0.3352 - 170LEU CB 2796 12.441 5.077 12.700 -0.5238 0.1491 0.1772 - 170LEU HB1 2797 12.517 5.059 12.779 -1.6355 -4.4451 0.2215 - 170LEU HB2 2798 12.511 5.083 12.614 -0.8459 0.2127 -0.0782 - 170LEU CG 2799 12.351 4.954 12.682 -0.2422 0.0174 -0.3175 - 170LEU HG 2800 12.315 4.923 12.782 -0.1949 1.0365 0.0163 - 170LEU CD1 2801 12.439 4.841 12.625 0.4085 0.3845 -0.0242 - 170LEU HD11 2802 12.469 4.851 12.518 1.4247 -2.6377 -0.0195 - 170LEU HD12 2803 12.534 4.829 12.682 1.1774 2.7537 -0.7846 - 170LEU HD13 2804 12.387 4.744 12.639 1.2001 0.1789 1.6090 - 170LEU CD2 2805 12.225 4.969 12.594 -0.3323 -0.3475 -0.2510 - 170LEU HD21 2806 12.145 5.036 12.632 1.4019 2.7877 -2.0218 - 170LEU HD22 2807 12.259 5.015 12.498 0.3644 -1.3277 -0.4717 - 170LEU HD23 2808 12.176 4.871 12.578 -0.5920 -0.1905 -0.4230 - 170LEU C 2809 12.454 5.309 12.776 0.1547 -0.5832 -0.0447 - 170LEU O 2810 12.528 5.396 12.731 0.7018 -0.5935 0.8241 - 171SER N 2811 12.440 5.296 12.909 -0.9139 -0.2219 -0.1182 - 171SER HN 2812 12.389 5.219 12.948 1.7599 -1.6935 0.4630 - 171SER CA 2813 12.531 5.359 13.000 -0.1407 -0.7138 -0.5511 - 171SER HA 2814 12.524 5.465 12.978 -0.5703 -0.6112 0.0776 - 171SER CB 2815 12.482 5.346 13.145 0.3560 0.1404 -0.2980 - 171SER HB1 2816 12.375 5.376 13.141 0.1722 -0.5625 -0.7828 - 171SER HB2 2817 12.480 5.241 13.182 1.7564 0.6535 1.2157 - 171SER OG 2818 12.557 5.420 13.239 0.1309 -0.0233 0.0000 - 171SER HG1 2819 12.536 5.385 13.326 -0.1673 -1.2556 -0.5695 - 171SER C 2820 12.674 5.323 12.985 0.1003 0.2415 -0.5229 - 171SER O 2821 12.714 5.227 12.919 0.7372 -0.3747 0.7494 - 172LYS N 2822 12.769 5.403 13.037 -0.2930 0.4158 -0.0462 - 172LYS HN 2823 12.749 5.468 13.109 -0.7381 0.8616 -0.5687 - 172LYS CA 2824 12.906 5.383 12.998 -0.1356 0.2582 0.5888 - 172LYS HA 2825 12.916 5.383 12.891 -0.1971 1.8418 0.5891 - 172LYS CB 2826 12.989 5.501 13.051 0.2195 0.2062 0.1395 - 172LYS HB1 2827 13.096 5.487 13.024 0.2659 1.2949 -0.2281 - 172LYS HB2 2828 12.988 5.510 13.162 -1.5657 -1.0139 0.2285 - 172LYS CG 2829 12.950 5.634 12.987 -0.0633 -0.0249 -0.1724 - 172LYS HG1 2830 12.960 5.705 13.072 -3.1114 -2.1420 1.9703 - 172LYS HG2 2831 12.844 5.634 12.953 0.0040 0.7691 -0.3982 - 172LYS CD 2832 13.043 5.688 12.878 0.5518 -0.4756 0.1292 - 172LYS HD1 2833 13.137 5.726 12.924 -0.3085 0.2063 1.3272 - 172LYS HD2 2834 12.988 5.772 12.830 0.9743 0.8453 1.9738 - 172LYS CE 2835 13.061 5.585 12.766 0.0239 -0.4138 -0.0119 - 172LYS HE1 2836 12.964 5.564 12.715 -0.6710 1.5814 0.4722 - 172LYS HE2 2837 13.098 5.487 12.803 -0.5133 -0.9806 -0.9673 - 172LYS NZ 2838 13.147 5.640 12.660 0.0687 -0.0630 0.1964 - 172LYS HZ1 2839 13.086 5.684 12.588 0.5371 1.3015 0.6141 - 172LYS HZ2 2840 13.219 5.703 12.700 0.0079 -0.4662 0.9390 - 172LYS HZ3 2841 13.192 5.559 12.613 3.3734 2.0955 -0.3919 - 172LYS C 2842 12.967 5.257 13.048 -0.5319 -0.2918 -0.3155 - 172LYS O 2843 13.035 5.184 12.977 0.1528 0.2886 -0.2599 - 173SER N 2844 12.939 5.219 13.174 0.3081 0.1022 -0.0136 - 173SER HN 2845 12.893 5.285 13.232 0.4166 -0.1003 0.2990 - 173SER CA 2846 12.983 5.093 13.226 0.1181 0.1756 0.3328 - 173SER HA 2847 13.081 5.070 13.188 -0.2830 0.0160 -0.5859 - 173SER CB 2848 12.989 5.104 13.380 0.0969 0.0614 0.3476 - 173SER HB1 2849 13.037 5.201 13.406 -0.2823 0.5118 -0.6397 - 173SER HB2 2850 12.886 5.111 13.420 0.7615 1.0236 1.8900 - 173SER OG 2851 13.072 4.999 13.429 0.6985 0.5138 0.2898 - 173SER HG1 2852 13.045 4.916 13.390 2.2518 -0.0549 0.4399 - 173SER C 2853 12.887 4.981 13.205 0.0113 0.2889 0.2248 - 173SER O 2854 12.919 4.864 13.219 -0.5812 0.1439 0.3978 - 174THR N 2855 12.766 5.004 13.151 0.3741 0.2505 -0.5937 - 174THR HN 2856 12.734 5.097 13.138 0.5847 0.5455 1.0224 - 174THR CA 2857 12.692 4.893 13.098 0.2891 0.0176 0.0123 - 174THR HA 2858 12.705 4.808 13.164 -0.8258 0.0826 0.3102 - 174THR CB 2859 12.543 4.900 13.099 0.2705 -0.1649 -0.2035 - 174THR HB 2860 12.491 4.822 13.040 -2.1346 0.1963 1.4239 - 174THR OG1 2861 12.487 5.020 13.048 -0.5846 -0.5323 -0.1195 - 174THR HG1 2862 12.393 5.006 13.059 -0.3304 -0.9723 1.4737 - 174THR CG2 2863 12.488 4.892 13.243 0.3721 -0.2956 -0.1731 - 174THR HG21 2864 12.516 4.797 13.294 -1.7531 -0.6003 0.4275 - 174THR HG22 2865 12.377 4.896 13.248 0.3881 0.6054 -0.5611 - 174THR HG23 2866 12.534 4.977 13.298 0.6109 -1.2238 1.0521 - 174THR C 2867 12.734 4.852 12.961 0.3747 0.2708 -0.0360 - 174THR O 2868 12.729 4.734 12.926 0.2412 -0.0809 1.1774 - 175ARG N 2869 12.787 4.946 12.880 -0.0071 0.3696 -0.1640 - 175ARG HN 2870 12.750 5.038 12.895 1.0953 0.8633 -0.4804 - 175ARG CA 2871 12.869 4.926 12.765 0.4166 -0.4222 0.2720 - 175ARG HA 2872 12.807 4.879 12.690 0.4584 -2.0735 1.2669 - 175ARG CB 2873 12.924 5.054 12.700 0.0357 -0.3108 0.1697 - 175ARG HB1 2874 12.835 5.120 12.686 0.0258 -0.4324 -0.3378 - 175ARG HB2 2875 12.976 5.118 12.775 -1.0667 -2.0845 2.4600 - 175ARG CG 2876 13.005 5.038 12.572 -0.0113 0.1103 0.0858 - 175ARG HG1 2877 13.043 5.136 12.537 -0.9976 0.3528 -0.2923 - 175ARG HG2 2878 13.097 4.975 12.579 -0.6232 -0.9036 -0.9101 - 175ARG CD 2879 12.919 4.984 12.458 -0.0685 -0.0776 0.2092 - 175ARG HD1 2880 12.838 5.056 12.431 -1.3763 -0.8375 2.1092 - 175ARG HD2 2881 12.864 4.890 12.482 -0.3432 -0.9047 -3.6066 - 175ARG NE 2882 13.004 4.956 12.339 -0.6471 0.5020 -0.3358 - 175ARG HE 2883 13.001 4.866 12.295 0.4794 0.2273 0.1150 - 175ARG CZ 2884 13.076 5.045 12.265 0.1824 -0.2715 -0.4742 - 175ARG NH1 2885 13.165 4.994 12.175 0.6232 0.0818 -0.2474 - 175ARG HH11 2886 13.187 4.897 12.183 0.1604 -0.0859 -1.0248 - 175ARG HH12 2887 13.239 5.061 12.171 0.2219 0.5439 -0.0121 - 175ARG NH2 2888 13.067 5.181 12.277 -0.3923 -0.3832 0.2987 - 175ARG HH21 2889 13.123 5.230 12.211 -0.4985 -0.7800 -0.0842 - 175ARG HH22 2890 12.999 5.225 12.336 0.1537 -3.3500 3.2144 - 175ARG C 2891 12.986 4.835 12.781 0.6128 -0.2462 -0.1481 - 175ARG O 2892 12.999 4.739 12.705 0.0974 -0.3202 -0.1369 - 176GLN N 2893 13.074 4.868 12.877 -0.2367 -0.7644 0.8021 - 176GLN HN 2894 13.065 4.958 12.919 0.8617 -0.8365 1.1964 - 176GLN CA 2895 13.190 4.791 12.908 0.4466 -0.0274 0.0720 - 176GLN HA 2896 13.242 4.768 12.815 -0.6603 1.1072 -0.8142 - 176GLN CB 2897 13.286 4.873 12.996 -0.2106 0.8355 -0.0193 - 176GLN HB1 2898 13.254 4.887 13.101 2.3531 -1.0219 1.0220 - 176GLN HB2 2899 13.285 4.975 12.950 -0.4794 0.4757 -0.8179 - 176GLN CG 2900 13.435 4.839 13.000 -0.3169 0.3297 -0.0009 - 176GLN HG1 2901 13.473 4.797 13.095 3.0663 0.6093 -1.1883 - 176GLN HG2 2902 13.481 4.940 12.991 -0.1175 0.1681 -0.8176 - 176GLN CD 2903 13.485 4.759 12.881 -0.0039 0.7925 -0.1758 - 176GLN OE1 2904 13.513 4.812 12.773 0.3553 0.1446 -0.4029 - 176GLN NE2 2905 13.493 4.624 12.894 0.2693 0.8879 0.6195 - 176GLN HE21 2906 13.536 4.569 12.822 -2.5680 -1.5822 0.7621 - 176GLN HE22 2907 13.460 4.579 12.977 -0.0136 3.0953 1.7167 - 176GLN C 2908 13.150 4.665 12.975 -0.0431 0.1253 0.0658 - 176GLN O 2909 13.216 4.561 12.968 -0.7482 -0.3353 0.1935 - 177ALA N 2910 13.037 4.668 13.048 -0.1130 -0.0689 -0.0229 - 177ALA HN 2911 13.007 4.758 13.080 -1.1384 -0.0809 -0.9627 - 177ALA CA 2912 12.976 4.544 13.086 -0.1360 -0.0015 0.1685 - 177ALA HA 2913 13.057 4.494 13.138 0.6539 -0.7723 -1.7979 - 177ALA CB 2914 12.877 4.555 13.203 -0.0369 -0.1068 0.2549 - 177ALA HB1 2915 12.918 4.605 13.294 1.4857 0.2545 -0.6114 - 177ALA HB2 2916 12.840 4.455 13.236 -0.5811 -0.4582 -1.3964 - 177ALA HB3 2917 12.784 4.602 13.166 1.4409 2.3137 -0.4148 - 177ALA C 2918 12.927 4.450 12.982 -0.1289 -0.0157 0.1769 - 177ALA O 2919 12.953 4.330 12.987 0.3071 0.0734 0.0304 - 178ILE N 2920 12.861 4.503 12.877 -0.0924 -0.4002 -0.0440 - 178ILE HN 2921 12.824 4.593 12.899 -0.1465 -0.2340 -0.8164 - 178ILE CA 2922 12.827 4.447 12.750 -0.1003 -0.4806 -0.0106 - 178ILE HA 2923 12.759 4.367 12.776 -1.0306 0.0201 -0.8828 - 178ILE CB 2924 12.753 4.540 12.659 0.3554 0.0279 0.1520 - 178ILE HB 2925 12.744 4.640 12.707 -0.6850 -0.5663 1.2122 - 178ILE CG2 2926 12.806 4.556 12.516 -0.1527 0.2938 -0.0035 - 178ILE HG21 2927 12.794 4.459 12.463 -0.0602 1.0439 -1.4279 - 178ILE HG22 2928 12.741 4.636 12.474 1.6976 2.4962 1.2935 - 178ILE HG23 2929 12.912 4.590 12.518 0.1075 -0.5795 0.8180 - 178ILE CG1 2930 12.608 4.495 12.631 0.3128 0.3421 -0.1716 - 178ILE HG11 2931 12.613 4.395 12.582 -0.9247 -0.2874 0.9949 - 178ILE HG12 2932 12.550 4.556 12.559 -0.3230 2.0592 1.8013 - 178ILE CD 2933 12.522 4.475 12.755 0.5246 0.0734 -0.0693 - 178ILE HD1 2934 12.507 4.568 12.813 -1.7396 0.4397 -1.2395 - 178ILE HD2 2935 12.564 4.400 12.825 -0.7346 -0.9229 -0.3659 - 178ILE HD3 2936 12.420 4.440 12.727 0.1022 0.9822 0.3418 - 178ILE C 2937 12.939 4.387 12.673 -0.0035 -0.1471 -0.1272 - 178ILE O 2938 12.920 4.279 12.617 -0.3922 -0.0676 -0.1486 - 179ARG N 2939 13.058 4.449 12.666 -0.0757 0.0787 0.5633 - 179ARG HN 2940 13.068 4.541 12.704 1.8270 -0.5468 1.5412 - 179ARG CA 2941 13.177 4.402 12.603 -0.2218 0.3106 0.1145 - 179ARG HA 2942 13.153 4.349 12.512 2.3396 -1.9598 0.7274 - 179ARG CB 2943 13.269 4.520 12.568 0.1660 0.0828 0.3813 - 179ARG HB1 2944 13.372 4.484 12.553 -0.5546 -1.3467 -1.2730 - 179ARG HB2 2945 13.273 4.600 12.645 1.7479 0.0026 0.3790 - 179ARG CG 2946 13.228 4.581 12.433 0.3582 -0.0297 0.2654 - 179ARG HG1 2947 13.118 4.595 12.446 0.3301 0.4560 -0.5572 - 179ARG HG2 2948 13.271 4.682 12.420 -1.7804 1.0189 1.2217 - 179ARG CD 2949 13.270 4.500 12.310 0.1285 -0.4925 0.4869 - 179ARG HD1 2950 13.262 4.392 12.337 1.2117 -0.8840 -0.7584 - 179ARG HD2 2951 13.370 4.524 12.269 -1.0816 -1.8294 -3.2780 - 179ARG NE 2952 13.171 4.521 12.202 0.7279 -0.2947 -0.0244 - 179ARG HE 2953 13.087 4.575 12.216 0.6395 -0.0866 -1.2702 - 179ARG CZ 2954 13.210 4.518 12.071 -0.7314 0.0648 -0.4797 - 179ARG NH1 2955 13.322 4.454 12.025 -0.3947 0.1120 0.2763 - 179ARG HH11 2956 13.366 4.477 11.939 0.9770 -2.3078 0.3312 - 179ARG HH12 2957 13.386 4.409 12.087 -1.1482 -1.4450 -0.0700 - 179ARG NH2 2958 13.126 4.571 11.977 -0.8061 0.7109 -0.0390 - 179ARG HH21 2959 13.036 4.601 12.007 -1.0000 -1.0362 1.1336 - 179ARG HH22 2960 13.155 4.572 11.881 -0.4853 -1.4447 0.0389 - 179ARG C 2961 13.258 4.299 12.675 -0.4919 0.1565 0.1891 - 179ARG O 2962 13.309 4.207 12.612 -0.8469 0.0098 0.1110 - 180THR N 2963 13.274 4.308 12.808 -0.2087 0.3731 0.1457 - 180THR HN 2964 13.237 4.389 12.853 -1.3637 -1.1095 1.8223 - 180THR CA 2965 13.314 4.193 12.882 -0.5222 0.3893 0.3422 - 180THR HA 2966 13.404 4.155 12.836 -0.9719 0.7628 -0.8456 - 180THR CB 2967 13.350 4.218 13.025 -0.0877 -0.0324 0.3125 - 180THR HB 2968 13.365 4.117 13.070 -0.5937 0.6034 1.9159 - 180THR OG1 2969 13.254 4.291 13.101 0.0315 0.7250 -0.2695 - 180THR HG1 2970 13.259 4.385 13.083 0.1593 1.4102 3.3120 - 180THR CG2 2971 13.484 4.293 13.035 -0.1585 0.1662 -0.1957 - 180THR HG21 2972 13.562 4.233 12.983 1.2032 -0.2579 2.3111 - 180THR HG22 2973 13.476 4.387 12.977 -0.5503 1.2905 1.6697 - 180THR HG23 2974 13.514 4.300 13.142 -0.9878 1.5114 -0.0499 - 180THR C 2975 13.221 4.076 12.873 0.4587 -0.3768 0.2583 - 180THR O 2976 13.266 3.966 12.843 -0.2618 -0.4859 -0.4116 - 181ALA N 2977 13.088 4.093 12.874 0.4853 -0.0556 -0.7830 - 181ALA HN 2978 13.051 4.175 12.918 0.6012 -0.4410 0.0272 - 181ALA CA 2979 12.997 3.987 12.844 -0.1160 0.4352 -0.7159 - 181ALA HA 2980 13.023 3.902 12.906 1.5145 0.4046 -1.4286 - 181ALA CB 2981 12.857 4.044 12.874 0.0022 0.4274 -0.1478 - 181ALA HB1 2982 12.837 4.136 12.816 -0.7685 -2.2058 -4.1150 - 181ALA HB2 2983 12.848 4.063 12.983 -0.6610 -1.2325 0.0960 - 181ALA HB3 2984 12.778 3.967 12.862 -1.0882 1.2990 1.4504 - 181ALA C 2985 13.006 3.927 12.708 -0.5879 -0.1503 -0.4836 - 181ALA O 2986 13.007 3.806 12.685 -0.2117 -0.2443 0.0258 - 182ARG N 2987 13.031 4.009 12.605 -0.0750 0.2193 -0.0683 - 182ARG HN 2988 12.999 4.103 12.616 1.1422 0.3426 2.3801 - 182ARG CA 2989 13.054 3.969 12.470 0.4492 0.1575 0.0415 - 182ARG HA 2990 12.980 3.894 12.448 0.8758 -0.4275 0.5562 - 182ARG CB 2991 13.035 4.091 12.379 0.2023 -0.2061 -0.3943 - 182ARG HB1 2992 13.079 4.066 12.280 2.0118 0.1451 0.3051 - 182ARG HB2 2993 13.090 4.172 12.434 1.5684 -0.3158 -1.5936 - 182ARG CG 2994 12.887 4.118 12.353 0.3213 0.1040 -0.7410 - 182ARG HG1 2995 12.832 4.151 12.443 -1.4625 -4.1581 -0.2453 - 182ARG HG2 2996 12.838 4.023 12.322 1.8905 -0.5980 -1.1272 - 182ARG CD 2997 12.856 4.218 12.241 -0.4905 0.3412 -0.2946 - 182ARG HD1 2998 12.749 4.246 12.228 -0.6121 0.3013 0.6357 - 182ARG HD2 2999 12.907 4.313 12.266 -1.1434 1.1725 -2.1240 - 182ARG NE 3000 12.903 4.177 12.106 0.2067 0.1557 0.0034 - 182ARG HE 3001 12.929 4.080 12.097 -4.0295 -0.7804 -2.3049 - 182ARG CZ 3002 12.904 4.252 11.992 0.2235 0.1971 0.0300 - 182ARG NH1 3003 12.819 4.359 11.979 0.1619 0.1679 0.2383 - 182ARG HH11 3004 12.810 4.413 12.062 0.1658 3.2298 -1.7549 - 182ARG HH12 3005 12.805 4.401 11.890 -1.0134 -1.2618 -0.2725 - 182ARG NH2 3006 12.941 4.197 11.873 0.4785 -0.0072 0.2009 - 182ARG HH21 3007 13.011 4.126 11.878 -0.8032 -1.4867 -2.6464 - 182ARG HH22 3008 12.905 4.239 11.789 -1.0964 1.7438 1.7423 - 182ARG C 3009 13.180 3.891 12.449 0.1442 -0.3225 0.0085 - 182ARG O 3010 13.191 3.806 12.360 0.2469 -0.1152 -0.1703 - 183ASN N 3011 13.280 3.927 12.530 0.0317 0.0362 -0.0085 - 183ASN HN 3012 13.277 4.002 12.596 1.9932 -1.3238 1.6407 - 183ASN CA 3013 13.406 3.861 12.517 0.1268 0.1305 0.3704 - 183ASN HA 3014 13.428 3.832 12.415 0.1554 -1.7844 0.9204 - 183ASN CB 3015 13.507 3.969 12.561 0.5715 0.1072 -0.5930 - 183ASN HB1 3016 13.485 3.997 12.666 2.2043 1.3154 -0.5692 - 183ASN HB2 3017 13.498 4.060 12.498 -1.5066 -0.1269 -0.6215 - 183ASN CG 3018 13.653 3.927 12.547 0.5845 0.0216 -0.2674 - 183ASN OD1 3019 13.695 3.896 12.436 0.0233 -0.0815 -0.4544 - 183ASN ND2 3020 13.724 3.906 12.661 -0.2980 0.2188 0.3206 - 183ASN HD21 3021 13.696 3.936 12.752 -0.3391 2.5939 -0.4717 - 183ASN HD22 3022 13.822 3.899 12.642 -0.3191 -0.7490 0.5201 - 183ASN C 3023 13.418 3.732 12.589 0.2165 0.0229 0.1700 - 183ASN O 3024 13.465 3.636 12.528 0.5986 0.0675 0.3728 - 184LYS N 3025 13.363 3.721 12.711 0.2173 -0.0916 0.1564 - 184LYS HN 3026 13.326 3.802 12.755 2.1204 0.2146 1.2294 - 184LYS CA 3027 13.355 3.599 12.787 0.3207 -0.3130 -0.1954 - 184LYS HA 3028 13.456 3.562 12.778 0.2793 -0.3197 -0.6948 - 184LYS CB 3029 13.343 3.618 12.939 -0.7248 0.6115 -0.3778 - 184LYS HB1 3030 13.239 3.640 12.971 -1.7219 -2.4592 -1.4846 - 184LYS HB2 3031 13.365 3.520 12.985 -0.9625 1.3506 1.2875 - 184LYS CG 3032 13.444 3.719 12.994 -0.4790 -0.0445 0.3610 - 184LYS HG1 3033 13.426 3.720 13.104 -1.0361 2.1849 0.2652 - 184LYS HG2 3034 13.415 3.819 12.955 -0.9153 -0.7813 -1.2071 - 184LYS CD 3035 13.590 3.681 12.975 -0.3998 0.4595 -0.1136 - 184LYS HD1 3036 13.609 3.656 12.868 -2.0256 4.2428 -1.2850 - 184LYS HD2 3037 13.604 3.593 13.042 3.5833 0.0109 -1.5160 - 184LYS CE 3038 13.698 3.784 13.009 0.1892 -0.0217 -0.5775 - 184LYS HE1 3039 13.712 3.859 12.928 -0.5090 -0.0780 -0.7509 - 184LYS HE2 3040 13.802 3.744 13.003 0.3338 0.3583 -0.7361 - 184LYS NZ 3041 13.685 3.850 13.140 -0.0502 -0.4838 -0.3627 - 184LYS HZ1 3042 13.687 3.771 13.209 -2.4949 0.8506 1.2491 - 184LYS HZ2 3043 13.764 3.916 13.156 -1.3383 1.5339 -2.3867 - 184LYS HZ3 3044 13.593 3.894 13.160 -0.3659 -1.6952 0.9137 - 184LYS C 3045 13.270 3.486 12.740 -0.0623 0.0557 -0.3865 - 184LYS O 3046 13.176 3.491 12.660 -0.7260 -0.9245 0.3207 - 185GLY N 3047 13.309 3.364 12.782 -0.3267 0.1204 0.0325 - 185GLY HN 3048 13.367 3.367 12.863 0.1578 -0.0208 -0.3028 - 185GLY CA 3049 13.260 3.245 12.720 -0.3924 0.2706 -0.2044 - 185GLY HA1 3050 13.262 3.257 12.613 0.0445 1.6973 -0.0390 - 185GLY HA2 3051 13.332 3.166 12.738 0.9014 1.5085 0.0966 - 185GLY C 3052 13.127 3.188 12.756 -0.1629 -0.2807 -0.2047 - 185GLY O 3053 13.125 3.067 12.777 -0.4120 -0.4075 -0.9547 - 186LEU N 3054 13.021 3.270 12.767 -0.1120 -0.2580 0.0225 - 186LEU HN 3055 13.039 3.366 12.749 0.8636 -0.4529 -0.0667 - 186LEU CA 3056 12.882 3.238 12.765 -0.2263 0.2173 0.1225 - 186LEU HA 3057 12.860 3.136 12.790 0.7207 -0.3483 -1.3263 - 186LEU CB 3058 12.795 3.320 12.862 -0.3111 0.1327 0.1212 - 186LEU HB1 3059 12.697 3.358 12.825 0.1007 0.8570 -0.2135 - 186LEU HB2 3060 12.770 3.243 12.938 0.1675 1.2019 1.3531 - 186LEU CG 3061 12.856 3.440 12.935 -0.2558 0.2331 -0.0854 - 186LEU HG 3062 12.943 3.414 13.000 -1.9199 -0.3861 1.8958 - 186LEU CD1 3063 12.760 3.504 13.037 -0.3043 -0.6011 0.4061 - 186LEU HD11 3064 12.806 3.588 13.093 -0.2170 0.8865 -1.9017 - 186LEU HD12 3065 12.675 3.542 12.976 0.5685 1.2735 0.3723 - 186LEU HD13 3066 12.720 3.431 13.111 -2.2642 -0.9021 -0.9357 - 186LEU CD2 3067 12.900 3.554 12.842 0.4756 -0.4255 -0.5447 - 186LEU HD21 3068 12.971 3.515 12.766 -0.0009 -0.9157 -0.7326 - 186LEU HD22 3069 12.818 3.612 12.796 -0.3905 -0.6809 0.6538 - 186LEU HD23 3070 12.949 3.635 12.901 -0.7936 -0.5698 0.6951 - 186LEU C 3071 12.831 3.256 12.626 0.2398 -0.4981 -0.1458 - 186LEU O 3072 12.902 3.317 12.546 0.4315 -0.2463 0.2220 - 187GLU N 3073 12.712 3.203 12.592 -0.2238 0.2222 0.3307 - 187GLU HN 3074 12.658 3.151 12.657 1.0544 0.6210 1.6939 - 187GLU CA 3075 12.648 3.228 12.466 0.2666 0.5022 0.1312 - 187GLU HA 3076 12.669 3.331 12.438 0.5621 0.2400 -0.5962 - 187GLU CB 3077 12.681 3.118 12.365 -0.6010 -0.2874 0.7031 - 187GLU HB1 3078 12.653 3.017 12.402 0.2944 -0.5776 0.5958 - 187GLU HB2 3079 12.792 3.132 12.361 -0.7305 1.2709 2.8606 - 187GLU CG 3080 12.634 3.131 12.220 0.1516 -0.6634 0.4280 - 187GLU HG1 3081 12.527 3.103 12.207 -0.2327 0.2948 1.5289 - 187GLU HG2 3082 12.629 3.234 12.178 -2.9456 -0.9566 0.0429 - 187GLU CD 3083 12.717 3.039 12.131 -0.1636 -0.0781 -0.4745 - 187GLU OE1 3084 12.834 3.076 12.102 -0.2684 0.3363 -0.3767 - 187GLU OE2 3085 12.668 2.930 12.092 0.1630 -0.2659 -0.3459 - 187GLU C 3086 12.501 3.235 12.486 0.1947 -0.0467 -0.1885 - 187GLU O 3087 12.443 3.155 12.561 -0.2575 0.1076 -0.3772 - 188ILE N 3088 12.434 3.326 12.413 0.1817 0.5320 0.5364 - 188ILE HN 3089 12.479 3.394 12.357 0.0893 0.8118 0.8107 - 188ILE CA 3090 12.291 3.336 12.416 0.1066 -0.2591 -0.0561 - 188ILE HA 3091 12.266 3.335 12.521 0.9895 1.1942 0.1636 - 188ILE CB 3092 12.251 3.470 12.363 -0.0160 -0.0332 0.6030 - 188ILE HB 3093 12.317 3.548 12.406 0.2415 -0.0513 0.2300 - 188ILE CG2 3094 12.255 3.469 12.209 -0.0016 -0.2570 0.6081 - 188ILE HG21 3095 12.358 3.448 12.174 0.4484 1.7704 0.6564 - 188ILE HG22 3096 12.227 3.565 12.159 -0.8110 -0.4178 0.7578 - 188ILE HG23 3097 12.180 3.396 12.172 -1.6018 1.8471 -0.3217 - 188ILE CG1 3098 12.109 3.501 12.413 -0.2843 -0.0708 -0.1167 - 188ILE HG11 3099 12.041 3.414 12.406 -1.0165 0.4941 -0.0682 - 188ILE HG12 3100 12.061 3.578 12.349 0.7194 0.3396 -0.3826 - 188ILE CD 3101 12.108 3.551 12.558 -0.3772 -0.3284 -0.0252 - 188ILE HD1 3102 12.193 3.620 12.572 -0.1554 -0.3954 -1.0266 - 188ILE HD2 3103 12.119 3.457 12.617 -1.0807 -0.2857 0.1689 - 188ILE HD3 3104 12.014 3.600 12.592 -0.1303 1.2814 -1.6728 - 188ILE C 3105 12.227 3.217 12.353 0.2233 -0.3840 0.0733 - 188ILE O 3106 12.251 3.177 12.239 0.6647 0.6899 -0.2108 - 189GLN N 3107 12.135 3.153 12.427 -0.3064 0.2868 -0.0061 - 189GLN HN 3108 12.100 3.184 12.515 -2.2806 0.2742 -0.7634 - 189GLN CA 3109 12.060 3.046 12.367 0.2926 -0.0700 -0.1177 - 189GLN HA 3110 12.087 3.017 12.267 1.3317 -1.4369 0.5389 - 189GLN CB 3111 12.056 2.922 12.459 0.0905 0.0601 0.0492 - 189GLN HB1 3112 12.003 2.837 12.411 2.3692 -1.0646 -0.4366 - 189GLN HB2 3113 11.994 2.939 12.550 1.3299 -0.9414 1.0910 - 189GLN CG 3114 12.194 2.865 12.491 0.3087 0.3760 -0.3280 - 189GLN HG1 3115 12.187 2.770 12.548 -0.9241 1.4528 1.3535 - 189GLN HG2 3116 12.243 2.933 12.564 2.6397 -1.2616 -0.3861 - 189GLN CD 3117 12.280 2.857 12.366 0.6687 -0.4666 -0.0346 - 189GLN OE1 3118 12.230 2.836 12.256 0.2905 -0.3422 0.1219 - 189GLN NE2 3119 12.413 2.878 12.382 0.4440 0.1764 0.9849 - 189GLN HE21 3120 12.474 2.887 12.304 -2.8408 0.1672 -1.5980 - 189GLN HE22 3121 12.451 2.905 12.471 -0.1831 0.2409 1.2339 - 189GLN C 3122 11.925 3.108 12.362 0.2694 -0.0902 0.2380 - 189GLN O 3123 11.875 3.168 12.457 0.1356 0.0338 0.0834 - 190TYR N 3124 11.859 3.087 12.247 0.0882 -0.4660 0.4076 - 190TYR HN 3125 11.901 3.054 12.162 -1.6238 -0.8411 -0.3001 - 190TYR CA 3126 11.717 3.101 12.244 0.1498 0.1438 0.1686 - 190TYR HA 3127 11.683 3.176 12.313 0.7359 0.2793 0.3078 - 190TYR CB 3128 11.659 3.141 12.107 0.4291 0.0561 0.0280 - 190TYR HB1 3129 11.716 3.099 12.022 1.3863 -0.7666 1.0560 - 190TYR HB2 3130 11.558 3.097 12.094 1.4998 -2.2513 -0.4929 - 190TYR CG 3131 11.659 3.290 12.094 0.4030 -0.0127 -0.7679 - 190TYR CD1 3132 11.546 3.358 12.057 0.2975 -0.1354 -0.6658 - 190TYR HD1 3133 11.463 3.302 12.017 -0.4593 -1.7751 3.1361 - 190TYR CE1 3134 11.530 3.494 12.067 -0.8717 -0.3238 0.0897 - 190TYR HE1 3135 11.441 3.545 12.032 -1.7539 -2.3060 -0.5564 - 190TYR CZ 3136 11.638 3.566 12.112 -0.7309 -0.3504 -0.2183 - 190TYR OH 3137 11.629 3.707 12.121 -0.1668 -0.3172 -0.1420 - 190TYR HH 3138 11.718 3.735 12.142 0.5183 -3.2835 0.9670 - 190TYR CD2 3139 11.767 3.367 12.131 -0.0473 0.2568 -0.0077 - 190TYR HD2 3140 11.864 3.324 12.149 -0.1050 0.4055 0.6506 - 190TYR CE2 3141 11.757 3.504 12.143 -0.4565 0.2343 -0.0605 - 190TYR HE2 3142 11.844 3.561 12.171 -0.8020 1.2469 -1.0739 - 190TYR C 3143 11.666 2.973 12.301 -0.8092 0.4702 0.0479 - 190TYR O 3144 11.680 2.866 12.242 -0.1088 0.4954 0.1611 - 191GLY N 3145 11.615 2.972 12.426 -0.5176 0.3768 0.1702 - 191GLY HN 3146 11.610 3.062 12.468 0.7349 0.0279 1.0643 - 191GLY CA 3147 11.587 2.858 12.507 0.2389 -0.1449 -0.3028 - 191GLY HA1 3148 11.572 2.901 12.605 0.4110 -1.5207 0.3410 - 191GLY HA2 3149 11.666 2.785 12.498 -0.9643 -1.6243 1.0696 - 191GLY C 3150 11.461 2.787 12.473 -0.0839 0.2315 0.0759 - 191GLY O 3151 11.364 2.847 12.427 -0.6196 -0.2830 0.5498 - 192GLY N 3152 11.474 2.653 12.486 0.1541 0.2337 -0.1272 - 192GLY HN 3153 11.561 2.610 12.506 -0.2271 0.6938 2.6268 - 192GLY CA 3154 11.361 2.568 12.464 0.0832 0.2415 0.1832 - 192GLY HA1 3155 11.403 2.469 12.456 0.4636 0.4574 -0.4645 - 192GLY HA2 3156 11.311 2.593 12.372 1.9331 0.1405 -0.8532 - 192GLY C 3157 11.267 2.561 12.579 -0.1957 -0.4763 -0.0869 - 192GLY O 3158 11.291 2.620 12.685 0.5463 -0.2644 -0.3853 - 193LEU N 3159 11.154 2.490 12.561 -0.5229 -0.0810 0.3820 - 193LEU HN 3160 11.137 2.454 12.470 -1.1711 -1.0572 0.8834 - 193LEU CA 3161 11.049 2.483 12.658 -0.2758 -0.1115 0.6539 - 193LEU HA 3162 11.028 2.581 12.698 0.0849 1.4143 -2.8439 - 193LEU CB 3163 10.915 2.443 12.595 -0.0738 -0.0099 0.1660 - 193LEU HB1 3164 10.925 2.336 12.567 -1.4071 -0.2083 0.4220 - 193LEU HB2 3165 10.890 2.503 12.505 -1.2655 -0.6381 0.0792 - 193LEU CG 3166 10.795 2.467 12.689 -0.0804 -0.0794 0.1798 - 193LEU HG 3167 10.799 2.389 12.767 -1.5329 -0.2490 0.0891 - 193LEU CD1 3168 10.665 2.441 12.610 0.2396 0.2317 -0.4518 - 193LEU HD11 3169 10.652 2.525 12.539 -3.2927 0.1322 0.0709 - 193LEU HD12 3170 10.576 2.436 12.677 1.9557 0.8850 1.9090 - 193LEU HD13 3171 10.660 2.347 12.552 -0.1000 0.1801 -0.3390 - 193LEU CD2 3172 10.789 2.606 12.753 -0.2748 0.0169 -0.0431 - 193LEU HD21 3173 10.699 2.609 12.818 -0.2145 -1.1465 0.0949 - 193LEU HD22 3174 10.791 2.696 12.687 0.3403 -0.1541 -0.2531 - 193LEU HD23 3175 10.875 2.613 12.824 -0.2419 0.9599 -0.1586 - 193LEU C 3176 11.082 2.388 12.768 0.6115 0.1290 0.5962 - 193LEU O 3177 11.037 2.399 12.882 -0.6324 -0.2747 0.1562 - 194GLU N 3178 11.184 2.303 12.747 0.8230 0.5483 -0.0429 - 194GLU HN 3179 11.219 2.292 12.654 0.2965 1.9247 -0.4056 - 194GLU CA 3180 11.246 2.225 12.849 -0.3777 -0.0659 0.2083 - 194GLU HA 3181 11.177 2.156 12.895 1.8697 -2.7696 -0.4367 - 194GLU CB 3182 11.365 2.140 12.801 -0.0584 0.3861 0.1950 - 194GLU HB1 3183 11.432 2.204 12.741 1.1016 -0.3358 0.7144 - 194GLU HB2 3184 11.430 2.105 12.885 -0.6909 2.2820 1.4791 - 194GLU CG 3185 11.318 2.027 12.710 -0.0226 0.2526 0.3395 - 194GLU HG1 3186 11.401 1.992 12.644 -0.6500 1.2350 -0.9981 - 194GLU HG2 3187 11.239 2.073 12.647 -0.7452 0.3194 1.2907 - 194GLU CD 3188 11.255 1.917 12.793 0.8431 -0.3526 0.1862 - 194GLU OE1 3189 11.255 1.923 12.919 -0.2491 -0.0275 0.1721 - 194GLU OE2 3190 11.189 1.828 12.732 0.2098 0.1591 0.1206 - 194GLU C 3191 11.302 2.318 12.951 0.1780 0.0751 -0.2154 - 194GLU O 3192 11.300 2.286 13.070 -0.4405 0.4470 -0.1299 - 195LEU N 3193 11.332 2.444 12.917 0.3305 -0.0204 -0.4401 - 195LEU HN 3194 11.329 2.480 12.824 -2.0157 1.5000 0.2122 - 195LEU CA 3195 11.400 2.532 13.008 -0.3755 -0.1319 0.2046 - 195LEU HA 3196 11.429 2.474 13.094 -1.1084 0.4046 0.8178 - 195LEU CB 3197 11.526 2.598 12.948 -0.3992 -0.4978 -0.2484 - 195LEU HB1 3198 11.505 2.669 12.865 1.0330 1.5168 1.1314 - 195LEU HB2 3199 11.578 2.656 13.026 -1.7547 -1.0014 1.0355 - 195LEU CG 3200 11.624 2.491 12.896 -0.0097 -0.2562 0.0197 - 195LEU HG 3201 11.574 2.436 12.813 -0.2815 -1.5611 1.0388 - 195LEU CD1 3202 11.754 2.556 12.847 -0.6015 0.4789 -0.6013 - 195LEU HD11 3203 11.805 2.605 12.933 0.2457 -0.5191 -0.5374 - 195LEU HD12 3204 11.739 2.644 12.781 0.3954 1.6586 0.7427 - 195LEU HD13 3205 11.818 2.483 12.794 -1.2885 -0.1336 -0.5909 - 195LEU CD2 3206 11.663 2.381 12.996 -0.1290 -0.0681 0.2801 - 195LEU HD21 3207 11.706 2.297 12.936 0.7769 -1.0029 2.1978 - 195LEU HD22 3208 11.731 2.419 13.075 0.2024 1.4972 -0.7599 - 195LEU HD23 3209 11.571 2.336 13.038 -0.6636 0.6059 -0.1607 - 195LEU C 3210 11.305 2.633 13.061 -0.3784 -0.1457 0.2166 - 195LEU O 3211 11.349 2.729 13.123 -0.0628 -0.0462 -0.1643 - 196LEU N 3212 11.172 2.615 13.046 -0.3579 -0.0742 -0.1529 - 196LEU HN 3213 11.138 2.547 12.982 0.8545 0.9609 -1.9142 - 196LEU CA 3214 11.077 2.676 13.134 -0.1081 0.1160 -0.0212 - 196LEU HA 3215 11.102 2.781 13.128 0.2630 -0.0064 -0.6697 - 196LEU CB 3216 10.930 2.656 13.094 -0.0178 0.1682 -0.3760 - 196LEU HB1 3217 10.905 2.550 13.073 -1.0043 0.2884 0.1984 - 196LEU HB2 3218 10.906 2.707 12.998 -1.1989 -0.2143 -0.2922 - 196LEU CG 3219 10.836 2.714 13.201 -0.0922 0.5516 -0.6566 - 196LEU HG 3220 10.840 2.647 13.289 1.0604 1.7179 0.1724 - 196LEU CD1 3221 10.691 2.716 13.150 -0.2893 0.3576 -0.1183 - 196LEU HD11 3222 10.679 2.785 13.063 0.6742 -0.9149 -1.2789 - 196LEU HD12 3223 10.628 2.753 13.233 1.3055 -0.9185 1.6541 - 196LEU HD13 3224 10.653 2.615 13.121 1.1628 0.4098 -2.2634 - 196LEU CD2 3225 10.872 2.858 13.240 0.4923 0.2127 0.0561 - 196LEU HD21 3226 10.968 2.860 13.296 0.7645 -2.8573 -0.2940 - 196LEU HD22 3227 10.889 2.910 13.143 -0.2360 1.2148 0.4590 - 196LEU HD23 3228 10.791 2.912 13.293 -2.7571 -1.9557 -2.6346 - 196LEU C 3229 11.100 2.634 13.275 -0.0662 0.0690 -0.0434 - 196LEU O 3230 11.113 2.705 13.374 -0.1385 -0.0640 0.0615 - 197ASP N 3231 11.115 2.501 13.295 0.2288 0.1183 0.0791 - 197ASP HN 3232 11.091 2.431 13.228 -1.1766 1.6817 -1.0853 - 197ASP CA 3233 11.136 2.452 13.427 -0.3338 -0.0509 0.1017 - 197ASP HA 3234 11.057 2.499 13.484 -0.4131 -0.9290 0.7205 - 197ASP CB 3235 11.133 2.299 13.439 0.0636 -0.0475 0.2928 - 197ASP HB1 3236 11.037 2.257 13.401 -0.0237 -0.7542 1.2847 - 197ASP HB2 3237 11.212 2.242 13.385 1.7002 1.2483 1.3283 - 197ASP CG 3238 11.135 2.264 13.587 0.1447 -0.3903 0.1992 - 197ASP OD1 3239 11.059 2.325 13.666 -0.2363 -0.3924 -0.1653 - 197ASP OD2 3240 11.191 2.154 13.612 0.1176 -0.4010 0.2147 - 197ASP C 3241 11.265 2.503 13.481 -0.2662 -0.5819 0.4564 - 197ASP O 3242 11.265 2.544 13.597 -0.0460 -0.4533 0.4067 - 198SER N 3243 11.371 2.502 13.398 -0.3417 0.1803 0.3413 - 198SER HN 3244 11.367 2.454 13.310 1.3896 -1.3769 1.1044 - 198SER CA 3245 11.492 2.567 13.436 -0.0165 0.0026 -0.3923 - 198SER HA 3246 11.513 2.522 13.532 1.8834 1.0441 -0.3220 - 198SER CB 3247 11.613 2.544 13.344 -0.3008 -0.2057 -0.7186 - 198SER HB1 3248 11.696 2.615 13.368 -2.1644 1.1401 1.7814 - 198SER HB2 3249 11.579 2.577 13.244 0.9842 2.4827 -0.2771 - 198SER OG 3250 11.641 2.405 13.348 0.3172 -0.0807 -0.7045 - 198SER HG1 3251 11.659 2.380 13.439 0.3103 -0.6970 -0.8690 - 198SER C 3252 11.475 2.714 13.457 -0.3577 -0.0757 -0.1179 - 198SER O 3253 11.525 2.762 13.559 -0.4617 -0.1078 -0.0565 - 199PHE N 3254 11.398 2.788 13.375 -0.3752 -0.2193 -0.2319 - 199PHE HN 3255 11.358 2.749 13.292 -0.6715 -0.8417 0.2152 - 199PHE CA 3256 11.372 2.923 13.412 -0.1058 -0.1809 -0.1771 - 199PHE HA 3257 11.472 2.964 13.422 -0.2736 -0.2664 1.8637 - 199PHE CB 3258 11.313 3.002 13.294 -0.0991 0.0862 -0.0082 - 199PHE HB1 3259 11.383 2.990 13.209 -0.7436 2.1528 -0.8251 - 199PHE HB2 3260 11.219 2.951 13.266 -0.6023 0.6379 0.6388 - 199PHE CG 3261 11.280 3.145 13.320 -0.0698 0.0277 0.3858 - 199PHE CD1 3262 11.161 3.203 13.283 0.1251 0.0923 -0.1595 - 199PHE HD1 3263 11.092 3.138 13.232 0.2507 0.1313 -0.3715 - 199PHE CE1 3264 11.139 3.337 13.302 0.0837 0.1295 -0.4863 - 199PHE HE1 3265 11.044 3.376 13.268 0.1558 2.3276 1.8243 - 199PHE CZ 3266 11.219 3.410 13.387 0.0299 -0.0563 -0.2880 - 199PHE HZ 3267 11.202 3.509 13.426 -0.7626 -1.0550 1.8820 - 199PHE CD2 3268 11.369 3.225 13.388 0.2281 0.0034 0.0147 - 199PHE HD2 3269 11.463 3.182 13.422 -1.2294 0.1209 4.2187 - 199PHE CE2 3270 11.338 3.353 13.425 0.0927 0.0585 -0.2848 - 199PHE HE2 3271 11.417 3.409 13.475 -0.6047 0.7535 0.0336 - 199PHE C 3272 11.306 2.951 13.543 0.4729 0.0180 0.0702 - 199PHE O 3273 11.349 3.035 13.621 0.0640 -0.2869 0.6241 - 200SER N 3274 11.199 2.873 13.568 0.3989 0.1519 0.1806 - 200SER HN 3275 11.169 2.810 13.497 1.1143 -1.8035 1.5693 - 200SER CA 3276 11.135 2.864 13.695 -0.0909 -0.6189 -0.1152 - 200SER HA 3277 11.097 2.963 13.713 -0.8529 -0.8303 -0.5691 - 200SER CB 3278 11.016 2.766 13.681 -0.5028 -0.1022 -0.1677 - 200SER HB1 3279 11.054 2.677 13.626 2.3715 1.1449 -0.2335 - 200SER HB2 3280 10.952 2.821 13.609 0.9895 -0.9906 -2.1680 - 200SER OG 3281 10.944 2.734 13.799 -0.3187 0.3090 0.0573 - 200SER HG1 3282 10.906 2.810 13.844 -2.0320 -0.3295 -0.3168 - 200SER C 3283 11.227 2.841 13.810 0.7538 0.7729 -0.5153 - 200SER O 3284 11.213 2.895 13.920 0.0387 -0.2561 -0.0875 - 201GLU N 3285 11.322 2.748 13.792 -0.0837 -0.1855 0.0042 - 201GLU HN 3286 11.319 2.693 13.708 -0.5550 -0.9945 0.5335 - 201GLU CA 3287 11.429 2.730 13.885 -0.0696 0.0947 0.0495 - 201GLU HA 3288 11.374 2.710 13.976 0.3600 0.5080 0.4030 - 201GLU CB 3289 11.515 2.611 13.840 -0.3726 -0.0514 -0.1363 - 201GLU HB1 3290 11.544 2.627 13.734 0.0127 -1.8357 -0.2933 - 201GLU HB2 3291 11.608 2.604 13.901 -0.1549 0.1129 -0.4418 - 201GLU CG 3292 11.434 2.481 13.840 -0.0212 -0.2672 0.2589 - 201GLU HG1 3293 11.327 2.503 13.819 0.7265 2.1233 -1.1405 - 201GLU HG2 3294 11.468 2.416 13.757 -0.0514 2.2266 -1.7086 - 201GLU CD 3295 11.429 2.394 13.965 0.5520 -0.0385 0.4470 - 201GLU OE1 3296 11.352 2.295 13.952 -0.1259 0.4809 0.4813 - 201GLU OE2 3297 11.498 2.424 14.066 0.6556 0.5923 0.1887 - 201GLU C 3298 11.526 2.841 13.902 -0.1624 0.1257 0.3383 - 201GLU O 3299 11.567 2.859 14.017 -0.3288 -0.0433 0.4209 - 202LEU N 3300 11.576 2.907 13.796 0.3438 -0.2103 0.3651 - 202LEU HN 3301 11.563 2.873 13.703 2.4960 1.1937 -0.4503 - 202LEU CA 3302 11.650 3.029 13.803 -0.0537 0.0724 -0.3933 - 202LEU HA 3303 11.742 3.009 13.857 -0.7355 -0.7537 0.4662 - 202LEU CB 3304 11.684 3.086 13.664 -0.6993 0.5120 -0.3625 - 202LEU HB1 3305 11.724 3.189 13.669 0.5617 -0.0271 0.5217 - 202LEU HB2 3306 11.586 3.096 13.612 -0.7598 0.5453 -0.2372 - 202LEU CG 3307 11.781 2.996 13.586 -0.2375 0.3865 0.3572 - 202LEU HG 3308 11.726 2.899 13.582 -0.7205 0.7441 -1.6117 - 202LEU CD1 3309 11.801 3.043 13.441 0.6630 -0.4913 0.1897 - 202LEU HD11 3310 11.865 2.975 13.382 0.5325 -0.7362 0.3308 - 202LEU HD12 3311 11.847 3.144 13.451 3.1337 -1.7496 1.5392 - 202LEU HD13 3312 11.710 3.051 13.378 0.2397 -0.0681 0.8362 - 202LEU CD2 3313 11.914 2.979 13.661 -0.4209 0.5166 0.7066 - 202LEU HD21 3314 11.961 3.075 13.692 -1.3305 2.1013 -2.6914 - 202LEU HD22 3315 11.896 2.931 13.759 0.4255 0.4839 0.8432 - 202LEU HD23 3316 11.986 2.927 13.594 -1.4019 1.0861 -0.7825 - 202LEU C 3317 11.585 3.132 13.889 0.2645 0.1493 -0.2378 - 202LEU O 3318 11.639 3.187 13.984 -0.3789 0.1235 0.1293 - 203MET N 3319 11.453 3.143 13.864 0.2213 0.2357 -0.0176 - 203MET HN 3320 11.415 3.102 13.782 0.4597 -0.0182 0.0069 - 203MET CA 3321 11.364 3.243 13.914 -0.1676 -0.2136 0.1893 - 203MET HA 3322 11.410 3.341 13.907 0.3937 -0.2934 2.6958 - 203MET CB 3323 11.239 3.236 13.824 -0.0747 -0.5550 0.0767 - 203MET HB1 3324 11.265 3.276 13.724 1.8421 -2.4083 -0.1651 - 203MET HB2 3325 11.216 3.128 13.819 -0.4928 -0.4633 0.0529 - 203MET CG 3326 11.111 3.299 13.879 0.1024 -0.3756 0.2986 - 203MET HG1 3327 11.064 3.238 13.959 1.3981 -0.8068 0.7393 - 203MET HG2 3328 11.038 3.300 13.795 -1.0784 1.0188 1.3497 - 203MET SD 3329 11.141 3.471 13.929 0.2233 -0.3554 0.1569 - 203MET CE 3330 11.205 3.524 13.768 -0.0481 0.2649 0.2526 - 203MET HE1 3331 11.311 3.495 13.754 0.1115 1.7694 -1.7171 - 203MET HE2 3332 11.140 3.490 13.685 -1.3239 0.7447 1.0551 - 203MET HE3 3333 11.213 3.634 13.752 -0.2582 0.3825 0.9476 - 203MET C 3334 11.335 3.217 14.058 -0.0927 -0.3060 0.1823 - 203MET O 3335 11.327 3.309 14.139 -0.1292 -0.4165 0.3114 - 204LYS N 3336 11.339 3.089 14.099 0.9008 -0.3845 -0.1455 - 204LYS HN 3337 11.322 3.014 14.036 3.6169 0.4285 -1.8460 - 204LYS CA 3338 11.323 3.059 14.238 -0.0810 0.1190 -0.1383 - 204LYS HA 3339 11.241 3.118 14.276 -1.6155 -2.9007 1.2098 - 204LYS CB 3340 11.277 2.913 14.253 0.4246 -0.0791 -0.5183 - 204LYS HB1 3341 11.291 2.874 14.356 -0.5961 0.4756 -0.1623 - 204LYS HB2 3342 11.324 2.841 14.184 -0.0362 -1.4535 0.5827 - 204LYS CG 3343 11.124 2.908 14.238 0.2657 -0.2548 1.0848 - 204LYS HG1 3344 11.083 2.945 14.141 -2.2790 -2.1995 1.4240 - 204LYS HG2 3345 11.074 2.972 14.314 0.7041 1.3330 0.0512 - 204LYS CD 3346 11.080 2.763 14.257 -0.0597 -0.2213 0.6009 - 204LYS HD1 3347 10.974 2.765 14.293 -1.0520 1.4980 -2.4610 - 204LYS HD2 3348 11.128 2.712 14.343 -0.2698 -0.6610 0.4584 - 204LYS CE 3349 11.099 2.668 14.139 -0.0632 -0.3002 0.6693 - 204LYS HE1 3350 11.206 2.655 14.113 0.2026 -0.8437 2.0109 - 204LYS HE2 3351 11.049 2.714 14.052 0.5108 -1.1897 -0.1326 - 204LYS NZ 3352 11.049 2.530 14.163 0.0460 -0.3438 0.6162 - 204LYS HZ1 3353 11.109 2.489 14.237 0.2009 -0.3271 0.5083 - 204LYS HZ2 3354 11.055 2.484 14.070 0.6249 -1.5758 1.2790 - 204LYS HZ3 3355 10.958 2.528 14.213 0.1007 0.0012 0.7434 - 204LYS C 3356 11.438 3.088 14.330 -0.0633 0.2113 -0.1720 - 204LYS O 3357 11.419 3.112 14.449 0.3790 -0.0244 -0.0590 - 205LYS N 3358 11.558 3.114 14.277 -0.1879 0.3859 -0.3723 - 205LYS HN 3359 11.581 3.106 14.180 0.5575 1.3682 -0.2849 - 205LYS CA 3360 11.659 3.173 14.359 -0.1010 0.4030 -0.4956 - 205LYS HA 3361 11.649 3.134 14.459 0.4950 0.3438 -0.4580 - 205LYS CB 3362 11.797 3.149 14.295 0.0775 -0.2466 0.1109 - 205LYS HB1 3363 11.818 3.041 14.313 -1.0822 -0.5391 -0.2328 - 205LYS HB2 3364 11.796 3.172 14.186 -1.7644 -1.0636 -0.0486 - 205LYS CG 3365 11.900 3.244 14.357 0.1829 -0.2800 -0.0170 - 205LYS HG1 3366 11.888 3.344 14.310 -0.1579 0.1541 1.0033 - 205LYS HG2 3367 11.890 3.256 14.467 -0.3411 -0.7316 -0.0114 - 205LYS CD 3368 12.043 3.206 14.319 0.1091 -0.6646 0.1079 - 205LYS HD1 3369 12.120 3.282 14.343 0.2615 -0.8694 0.2698 - 205LYS HD2 3370 12.050 3.199 14.209 1.6242 1.0750 0.0961 - 205LYS CE 3371 12.095 3.077 14.384 0.5610 -0.4574 0.1628 - 205LYS HE1 3372 12.021 2.994 14.371 0.0128 -0.0101 0.4373 - 205LYS HE2 3373 12.187 3.036 14.337 -0.5096 -0.6409 -1.7929 - 205LYS NZ 3374 12.133 3.099 14.525 -0.1824 -0.6916 0.4000 - 205LYS HZ1 3375 12.056 3.096 14.595 -1.1015 3.6066 -0.4057 - 205LYS HZ2 3376 12.187 3.186 14.539 -1.6770 0.3413 -0.2164 - 205LYS HZ3 3377 12.205 3.038 14.568 0.7440 1.0271 1.2705 - 205LYS C 3378 11.632 3.319 14.373 0.0217 0.4365 -0.6141 - 205LYS O 3379 11.664 3.374 14.478 0.1163 -0.5157 -0.1345 - 206THR N 3380 11.563 3.383 14.277 -0.6845 -0.0536 -0.4239 - 206THR HN 3381 11.534 3.341 14.192 0.1804 0.1423 -0.8266 - 206THR CA 3382 11.550 3.525 14.287 -0.4774 -0.0575 -0.1001 - 206THR HA 3383 11.625 3.571 14.350 -1.3945 0.4331 0.6366 - 206THR CB 3384 11.549 3.582 14.148 0.2548 0.4733 0.1109 - 206THR HB 3385 11.544 3.693 14.137 2.2407 0.6041 0.6066 - 206THR OG1 3386 11.454 3.526 14.059 0.2141 0.9402 -0.1419 - 206THR HG1 3387 11.365 3.533 14.094 0.3311 -0.9505 0.5467 - 206THR CG2 3388 11.688 3.539 14.101 0.1211 -0.0818 0.2036 - 206THR HG21 3389 11.773 3.556 14.170 0.3828 -0.6972 0.0311 - 206THR HG22 3390 11.720 3.598 14.012 -2.7958 -0.8380 -1.3380 - 206THR HG23 3391 11.689 3.432 14.071 0.6357 -0.1647 0.5167 - 206THR C 3392 11.421 3.564 14.349 -0.3812 0.1308 -0.0044 - 206THR O 3393 11.403 3.676 14.397 -0.2864 0.5098 -0.8743 - 207GLU N 3394 11.332 3.465 14.368 -0.7304 0.4493 0.0046 - 207GLU HN 3395 11.337 3.379 14.317 0.5593 0.2716 0.4296 - 207GLU CA 3396 11.238 3.454 14.475 -0.2652 0.2060 0.4006 - 207GLU HA 3397 11.167 3.536 14.476 -1.0673 -0.4943 0.8772 - 207GLU CB 3398 11.149 3.333 14.444 -0.2589 0.2670 0.1396 - 207GLU HB1 3399 11.094 3.349 14.349 -1.2340 0.6523 0.7672 - 207GLU HB2 3400 11.215 3.244 14.432 0.7315 0.9957 0.1791 - 207GLU CG 3401 11.047 3.296 14.552 0.0016 0.3019 0.4067 - 207GLU HG1 3402 11.024 3.377 14.624 -1.5142 0.2380 -0.0013 - 207GLU HG2 3403 10.952 3.283 14.496 0.7630 0.2937 -0.8865 - 207GLU CD 3404 11.081 3.165 14.622 -0.5251 -0.1442 -0.1792 - 207GLU OE1 3405 11.105 3.159 14.745 -0.3386 0.7410 -0.1639 - 207GLU OE2 3406 11.077 3.061 14.550 0.2909 -0.1937 -0.1498 - 207GLU C 3407 11.291 3.458 14.614 -0.0036 0.2499 0.2943 - 207GLU O 3408 11.239 3.525 14.703 -0.1559 0.8229 -0.2189 - 208LYS N 3409 11.407 3.393 14.634 0.0121 0.1132 -0.2400 - 208LYS HN 3410 11.456 3.338 14.566 -0.2978 -0.9962 0.4472 - 208LYS CA 3411 11.479 3.409 14.757 -0.4692 -0.2087 0.0784 - 208LYS HA 3412 11.411 3.394 14.839 -0.2897 0.1614 0.2844 - 208LYS CB 3413 11.585 3.298 14.769 -0.2393 -0.0381 -0.2695 - 208LYS HB1 3414 11.662 3.287 14.689 0.9978 0.4594 0.8489 - 208LYS HB2 3415 11.643 3.315 14.863 -0.5772 -0.6144 0.0395 - 208LYS CG 3416 11.523 3.160 14.790 -0.0203 -0.0933 0.0441 - 208LYS HG1 3417 11.414 3.154 14.774 -0.0128 0.1281 -0.0774 - 208LYS HG2 3418 11.572 3.092 14.717 1.1470 1.5892 -0.7600 - 208LYS CD 3419 11.538 3.109 14.933 0.0176 -0.3597 -0.0576 - 208LYS HD1 3420 11.643 3.090 14.963 0.7900 1.0550 -1.8733 - 208LYS HD2 3421 11.490 3.010 14.947 1.1087 -0.7933 0.5992 - 208LYS CE 3422 11.474 3.197 15.040 0.2546 -0.4376 0.1481 - 208LYS HE1 3423 11.513 3.301 15.034 0.5696 -0.6021 -0.6691 - 208LYS HE2 3424 11.364 3.198 15.028 0.4220 -2.5486 -1.5231 - 208LYS NZ 3425 11.508 3.141 15.173 -0.0295 -0.7383 0.0970 - 208LYS HZ1 3426 11.602 3.172 15.204 -0.1952 0.5492 -0.6725 - 208LYS HZ2 3427 11.502 3.037 15.168 0.9607 -0.7863 -0.0842 - 208LYS HZ3 3428 11.442 3.183 15.242 0.6844 -1.1424 1.0271 - 208LYS C 3429 11.548 3.540 14.778 -1.1967 0.2005 -0.0518 - 208LYS O 3430 11.523 3.595 14.885 0.0048 0.2918 0.1836 - 209ARG N 3431 11.622 3.590 14.678 -0.5433 0.4476 0.5624 - 209ARG HN 3432 11.641 3.540 14.594 -0.9531 2.8435 -0.9820 - 209ARG CA 3433 11.711 3.700 14.701 0.2915 0.0037 -0.5399 - 209ARG HA 3434 11.731 3.710 14.807 -2.1072 0.0826 -0.1142 - 209ARG CB 3435 11.843 3.657 14.634 0.2320 -0.4491 -0.3686 - 209ARG HB1 3436 11.906 3.747 14.619 0.1073 -0.3161 -0.0981 - 209ARG HB2 3437 11.835 3.605 14.536 -1.1450 0.1449 -0.5655 - 209ARG CG 3438 11.929 3.564 14.721 -0.1698 -0.0837 0.4129 - 209ARG HG1 3439 11.929 3.603 14.825 -0.9875 0.9340 0.0405 - 209ARG HG2 3440 11.882 3.464 14.721 0.5438 -0.4152 -2.1306 - 209ARG CD 3441 12.073 3.537 14.677 -0.1293 0.6408 0.0589 - 209ARG HD1 3442 12.086 3.430 14.649 0.7052 0.7881 -0.0968 - 209ARG HD2 3443 12.097 3.596 14.586 1.8028 -2.0901 -1.2229 - 209ARG NE 3444 12.170 3.571 14.785 0.0024 0.0212 0.1394 - 209ARG HE 3445 12.157 3.536 14.878 2.6531 2.4300 1.4277 - 209ARG CZ 3446 12.296 3.618 14.765 -0.0177 0.1691 0.3481 - 209ARG NH1 3447 12.342 3.657 14.642 0.5977 -0.2254 0.4487 - 209ARG HH11 3448 12.274 3.649 14.570 -0.7729 0.2150 1.6807 - 209ARG HH12 3449 12.420 3.716 14.622 -0.0097 -0.4874 -2.7197 - 209ARG NH2 3450 12.375 3.638 14.874 -0.1220 0.1014 0.4391 - 209ARG HH21 3451 12.468 3.674 14.864 -0.7765 1.5750 -0.3083 - 209ARG HH22 3452 12.329 3.650 14.962 -2.4241 1.8615 -0.9768 - 209ARG C 3453 11.661 3.829 14.647 -0.2227 0.2130 0.4261 - 209ARG O 3454 11.733 3.929 14.656 0.0669 0.0420 0.0122 - 210LYS N 3455 11.536 3.832 14.598 0.0230 0.0012 -0.2150 - 210LYS HN 3456 11.478 3.751 14.592 -2.5923 1.6498 2.4368 - 210LYS CA 3457 11.469 3.954 14.564 -0.1723 -0.2281 -0.6450 - 210LYS HA 3458 11.513 4.039 14.614 -1.3261 -0.3253 0.5313 - 210LYS CB 3459 11.463 3.969 14.411 -0.1615 0.1145 -0.6178 - 210LYS HB1 3460 11.372 3.937 14.356 -0.0596 1.6410 -1.6835 - 210LYS HB2 3461 11.540 3.905 14.362 0.0669 0.6088 -0.8987 - 210LYS CG 3462 11.485 4.114 14.370 -0.1943 0.4161 0.4367 - 210LYS HG1 3463 11.461 4.105 14.262 0.1751 -0.7360 0.4536 - 210LYS HG2 3464 11.409 4.185 14.410 0.2573 1.0677 0.1318 - 210LYS CD 3465 11.623 4.180 14.379 -0.1059 0.3179 -0.2521 - 210LYS HD1 3466 11.619 4.278 14.431 1.2047 -0.2448 0.9006 - 210LYS HD2 3467 11.682 4.119 14.451 -0.6551 -0.8525 -0.7694 - 210LYS CE 3468 11.700 4.213 14.251 0.1593 0.3401 -0.0777 - 210LYS HE1 3469 11.794 4.267 14.275 0.8207 -0.6242 -0.4832 - 210LYS HE2 3470 11.722 4.122 14.191 0.5323 0.5436 -0.2655 - 210LYS NZ 3471 11.614 4.303 14.171 -0.2915 -0.2947 -0.3037 - 210LYS HZ1 3472 11.564 4.236 14.109 -1.5465 1.1540 -0.8537 - 210LYS HZ2 3473 11.673 4.370 14.118 -0.2514 1.4201 1.8772 - 210LYS HZ3 3474 11.549 4.355 14.234 -0.5283 -1.3705 0.3453 - 210LYS C 3475 11.337 3.934 14.630 0.1555 0.3307 0.1672 - 210LYS O 3476 11.301 3.826 14.676 0.3863 -0.1133 -0.6867 - 211GLU N 3477 11.253 4.038 14.647 0.5237 0.5523 0.6220 - 211GLU HN 3478 11.268 4.129 14.609 -0.5369 0.3521 -0.2459 - 211GLU CA 3479 11.137 4.023 14.729 0.2026 0.4984 0.1687 - 211GLU HA 3480 11.145 3.944 14.802 -0.9090 -1.9172 -2.2940 - 211GLU CB 3481 11.117 4.152 14.810 -0.2427 0.3778 0.2364 - 211GLU HB1 3482 11.010 4.164 14.836 0.0695 3.8308 -0.0380 - 211GLU HB2 3483 11.143 4.245 14.755 1.2178 -0.8018 -1.0826 - 211GLU CG 3484 11.199 4.158 14.939 -0.2676 0.5083 0.2463 - 211GLU HG1 3485 11.159 4.227 15.017 0.4334 1.0100 0.1667 - 211GLU HG2 3486 11.201 4.059 14.990 3.1007 -0.9852 -2.8053 - 211GLU CD 3487 11.343 4.197 14.912 -0.3576 0.8830 0.3333 - 211GLU OE1 3488 11.434 4.151 14.986 0.0276 0.1863 -0.5574 - 211GLU OE2 3489 11.366 4.274 14.814 0.6175 0.3976 0.1757 - 211GLU C 3490 11.016 3.984 14.651 0.3216 0.3497 0.0423 - 211GLU O 3491 10.910 4.047 14.657 -0.2008 -0.5374 0.0093 - 212ILE N 3492 11.026 3.873 14.575 0.3913 -0.0648 0.6718 - 212ILE HN 3493 11.107 3.816 14.580 -0.0473 -0.7683 -0.3427 - 212ILE CA 3494 10.923 3.826 14.488 0.7306 -0.4952 0.4969 - 212ILE HA 3495 10.840 3.895 14.495 1.7861 1.0129 -1.5742 - 212ILE CB 3496 10.976 3.838 14.348 -0.0683 -0.4536 0.2019 - 212ILE HB 3497 11.009 3.944 14.340 1.2848 -0.8971 -0.1697 - 212ILE CG2 3498 11.094 3.742 14.326 -0.0973 -0.2856 -0.6474 - 212ILE HG21 3499 11.141 3.763 14.227 1.2019 -0.6615 -0.1132 - 212ILE HG22 3500 11.176 3.762 14.398 -1.0005 -1.8147 0.7886 - 212ILE HG23 3501 11.052 3.640 14.322 -1.6749 0.3822 -1.0419 - 212ILE CG1 3502 10.872 3.806 14.239 0.0219 -0.3650 0.0844 - 212ILE HG11 3503 10.928 3.828 14.146 1.3986 -0.0654 0.9701 - 212ILE HG12 3504 10.839 3.700 14.239 -1.1504 0.0138 -0.9836 - 212ILE CD 3505 10.751 3.899 14.238 0.2600 -0.0433 0.6602 - 212ILE HD1 3506 10.689 3.884 14.329 -0.2117 0.9169 0.4887 - 212ILE HD2 3507 10.790 4.003 14.240 -0.0767 0.0846 0.4880 - 212ILE HD3 3508 10.688 3.887 14.148 0.3662 -1.8676 0.8238 - 212ILE C 3509 10.888 3.688 14.532 0.8083 -0.8389 -0.5087 - 212ILE O 3510 10.960 3.615 14.600 0.4468 -0.3499 0.4074 - 213HIS N 3511 10.763 3.647 14.503 0.3497 0.2232 -0.0054 - 213HIS HN 3512 10.701 3.706 14.451 0.2072 -0.0412 -0.1335 - 213HIS CA 3513 10.730 3.509 14.517 0.2493 0.2747 0.2786 - 213HIS HA 3514 10.817 3.453 14.548 0.0190 0.9444 2.1570 - 213HIS CB 3515 10.623 3.484 14.625 -0.1096 0.1203 -0.1029 - 213HIS HB1 3516 10.623 3.374 14.639 0.3569 -0.1314 -2.0477 - 213HIS HB2 3517 10.659 3.534 14.717 -0.8552 -1.1716 0.8841 - 213HIS ND1 3518 10.390 3.413 14.560 -0.2022 0.1582 0.8067 - 213HIS CG 3519 10.479 3.513 14.594 -0.0271 0.3596 -0.2567 - 213HIS CE1 3520 10.271 3.469 14.558 -0.1959 0.1659 0.8567 - 213HIS HE1 3521 10.182 3.417 14.523 -0.7779 0.8161 1.3416 - 213HIS NE2 3522 10.280 3.601 14.589 -0.3299 0.3271 0.1922 - 213HIS HE2 3523 10.210 3.669 14.565 1.0472 0.9817 -1.9848 - 213HIS CD2 3524 10.411 3.627 14.623 -0.3661 -0.0633 0.6231 - 213HIS HD2 3525 10.450 3.718 14.666 0.0281 -0.2980 0.7521 - 213HIS C 3526 10.681 3.457 14.386 -0.3842 -0.0302 0.6351 - 213HIS O 3527 10.598 3.514 14.315 -0.1005 0.3477 0.6153 - 214LEU N 3528 10.745 3.348 14.341 -0.2339 0.1486 0.4182 - 214LEU HN 3529 10.804 3.292 14.398 1.8410 1.0429 -0.8226 - 214LEU CA 3530 10.705 3.286 14.218 -0.1871 0.4631 0.2428 - 214LEU HA 3531 10.597 3.280 14.212 -0.1484 -0.5331 0.4472 - 214LEU CB 3532 10.764 3.365 14.101 0.0311 -0.0116 0.0331 - 214LEU HB1 3533 10.875 3.357 14.097 -0.1599 -3.0782 1.0136 - 214LEU HB2 3534 10.757 3.472 14.131 2.0383 0.1830 -0.1911 - 214LEU CG 3535 10.689 3.359 13.966 -0.3601 0.4243 0.2286 - 214LEU HG 3536 10.707 3.261 13.918 -2.9233 0.5059 -0.8793 - 214LEU CD1 3537 10.751 3.465 13.873 0.4326 -0.2994 -0.0553 - 214LEU HD11 3538 10.840 3.422 13.821 -0.5839 -0.7473 -1.4385 - 214LEU HD12 3539 10.673 3.495 13.800 1.6115 -0.4899 -1.3928 - 214LEU HD13 3540 10.772 3.557 13.931 0.7947 -0.6168 0.3104 - 214LEU CD2 3541 10.537 3.378 13.978 -0.4699 -0.6801 0.5898 - 214LEU HD21 3542 10.498 3.276 13.995 0.2405 -1.0867 -0.2072 - 214LEU HD22 3543 10.485 3.413 13.887 -1.2295 -1.3215 0.7741 - 214LEU HD23 3544 10.513 3.444 14.064 -1.1267 0.4727 -0.4787 - 214LEU C 3545 10.747 3.143 14.221 -0.1952 0.4555 -0.0308 - 214LEU O 3546 10.816 3.092 14.309 -0.7783 -0.7813 -0.2773 - 215ARG N 3547 10.693 3.062 14.128 0.2782 0.1815 -0.0623 - 215ARG HN 3548 10.666 3.099 14.040 0.7475 1.2295 0.2368 - 215ARG CA 3549 10.657 2.927 14.159 -0.4476 0.2275 -0.6875 - 215ARG HA 3550 10.704 2.897 14.252 -0.1406 -2.4421 -1.7009 - 215ARG CB 3551 10.506 2.925 14.190 -0.2171 -0.3831 0.4540 - 215ARG HB1 3552 10.452 2.966 14.102 0.9247 0.5278 0.1813 - 215ARG HB2 3553 10.468 2.825 14.220 0.4937 -1.1587 -1.2088 - 215ARG CG 3554 10.457 3.015 14.303 -0.3096 0.0461 0.0670 - 215ARG HG1 3555 10.472 3.124 14.287 0.7292 -0.1698 -0.4234 - 215ARG HG2 3556 10.347 3.007 14.310 -0.2819 -0.0497 0.4205 - 215ARG CD 3557 10.499 2.965 14.442 -0.0663 -0.3322 -0.1383 - 215ARG HD1 3558 10.435 2.883 14.481 -0.6330 0.3587 0.3948 - 215ARG HD2 3559 10.607 2.939 14.439 0.7656 2.9893 0.1031 - 215ARG NE 3560 10.486 3.086 14.528 0.3766 -0.0745 -0.4340 - 215ARG HE 3561 10.428 3.164 14.505 -1.2692 -1.1386 0.1061 - 215ARG CZ 3562 10.539 3.090 14.654 0.2549 0.5957 -0.3999 - 215ARG NH1 3563 10.493 3.191 14.734 -0.3020 -0.3451 0.4610 - 215ARG HH11 3564 10.415 3.245 14.704 0.4211 0.2389 -0.3718 - 215ARG HH12 3565 10.540 3.205 14.821 -2.9758 -2.0658 2.2199 - 215ARG NH2 3566 10.634 3.006 14.704 -0.8072 -0.4416 -0.1244 - 215ARG HH21 3567 10.643 3.007 14.804 -0.4215 1.1481 -0.1722 - 215ARG HH22 3568 10.638 2.913 14.668 -2.2484 -0.8296 0.7057 - 215ARG C 3569 10.687 2.828 14.051 -0.1678 -0.7695 0.2881 - 215ARG O 3570 10.791 2.835 13.986 -0.4590 -0.1747 -0.1018 - 216ASN N 3571 10.601 2.726 14.034 -0.3882 -0.6643 0.8044 - 216ASN HN 3572 10.515 2.713 14.083 -0.8539 -0.3168 0.0850 - 216ASN CA 3573 10.610 2.620 13.939 0.1196 -0.0029 0.1128 - 216ASN HA 3574 10.706 2.570 13.947 -0.0110 -0.3849 -0.7421 - 216ASN CB 3575 10.497 2.519 13.966 0.2668 -0.1524 0.1752 - 216ASN HB1 3576 10.398 2.568 13.959 0.0192 -0.6728 0.1139 - 216ASN HB2 3577 10.499 2.437 13.891 -0.7289 0.2585 -0.2957 - 216ASN CG 3578 10.504 2.453 14.103 -0.6551 0.2255 0.4064 - 216ASN OD1 3579 10.557 2.499 14.205 0.3351 0.3703 -0.1635 - 216ASN ND2 3580 10.449 2.329 14.113 -0.3647 0.0581 -0.1158 - 216ASN HD21 3581 10.449 2.287 14.203 0.6070 -0.8651 -0.5356 - 216ASN HD22 3582 10.410 2.290 14.029 1.0646 -0.0919 -0.7109 - 216ASN C 3583 10.579 2.658 13.799 -0.6877 -0.4988 0.1549 - 216ASN O 3584 10.510 2.759 13.782 0.1467 -0.0022 -0.2973 - 217GLU N 3585 10.607 2.575 13.696 0.6588 0.0980 0.0399 - 217GLU HN 3586 10.660 2.496 13.723 -1.2114 -0.5797 1.7538 - 217GLU CA 3587 10.600 2.606 13.557 -0.3502 0.0411 0.0742 - 217GLU HA 3588 10.675 2.683 13.559 -0.1025 -0.1882 -0.2348 - 217GLU CB 3589 10.643 2.475 13.488 0.2029 0.3365 -0.1441 - 217GLU HB1 3590 10.659 2.511 13.384 0.6372 -0.0611 -0.2172 - 217GLU HB2 3591 10.742 2.443 13.528 0.0833 0.4473 0.2256 - 217GLU CG 3592 10.541 2.361 13.495 0.4557 0.1681 0.7478 - 217GLU HG1 3593 10.465 2.387 13.572 -0.5098 -1.2683 0.2772 - 217GLU HG2 3594 10.488 2.355 13.398 -0.1476 -0.1060 1.0969 - 217GLU CD 3595 10.604 2.228 13.532 -0.6756 -0.5059 0.2295 - 217GLU OE1 3596 10.602 2.176 13.646 0.6446 -0.7898 0.1337 - 217GLU OE2 3597 10.660 2.171 13.434 0.0578 -0.4243 0.5954 - 217GLU C 3598 10.474 2.671 13.510 -0.4439 -0.0670 0.1913 - 217GLU O 3599 10.478 2.768 13.435 -0.7844 0.0548 0.3350 - 218ALA N 3600 10.356 2.625 13.554 -0.7006 0.3937 -0.0070 - 218ALA HN 3601 10.350 2.544 13.611 -2.9827 -1.2277 -2.4832 - 218ALA CA 3602 10.221 2.649 13.512 -0.7364 0.1084 -0.0575 - 218ALA HA 3603 10.206 2.599 13.417 -2.6445 3.1420 -1.3770 - 218ALA CB 3604 10.124 2.579 13.608 0.6410 -0.2173 1.0740 - 218ALA HB1 3605 10.134 2.613 13.714 0.7480 -2.1674 1.7075 - 218ALA HB2 3606 10.017 2.575 13.582 1.2146 0.1102 -1.3094 - 218ALA HB3 3607 10.155 2.472 13.613 0.7372 -0.1733 1.4580 - 218ALA C 3608 10.181 2.792 13.496 -0.1548 0.2971 0.2066 - 218ALA O 3609 10.101 2.833 13.413 0.1271 0.4523 0.0146 - 219TYR N 3610 10.239 2.870 13.589 0.3029 0.4957 -0.2409 - 219TYR HN 3611 10.306 2.835 13.654 -0.3380 -1.5438 -0.6839 - 219TYR CA 3612 10.218 3.011 13.598 -0.0436 0.4338 -0.1178 - 219TYR HA 3613 10.112 3.033 13.606 0.2566 1.6268 0.5828 - 219TYR CB 3614 10.280 3.059 13.731 -0.1227 -0.5117 0.2689 - 219TYR HB1 3615 10.390 3.047 13.734 -0.0685 0.0189 0.5138 - 219TYR HB2 3616 10.249 2.978 13.801 -0.6566 -0.8303 -0.3430 - 219TYR CG 3617 10.226 3.184 13.791 0.1985 -0.3119 0.1239 - 219TYR CD1 3618 10.181 3.183 13.921 -0.7600 -0.6130 -0.2021 - 219TYR HD1 3619 10.180 3.089 13.975 2.3472 -0.2204 0.5088 - 219TYR CE1 3620 10.126 3.293 13.982 0.7175 0.0208 -0.0138 - 219TYR HE1 3621 10.095 3.289 14.086 -0.0253 -0.8130 -0.2546 - 219TYR CZ 3622 10.113 3.405 13.905 0.1160 0.2371 0.3980 - 219TYR OH 3623 10.062 3.525 13.961 -0.0955 0.3536 -0.0434 - 219TYR HH 3624 10.134 3.588 13.950 -0.4385 0.2819 -2.7411 - 219TYR CD2 3625 10.221 3.302 13.721 -0.7173 -0.3280 0.1662 - 219TYR HD2 3626 10.266 3.305 13.623 -0.8215 2.5693 0.2131 - 219TYR CE2 3627 10.157 3.411 13.775 -0.3527 -0.1440 0.2202 - 219TYR HE2 3628 10.142 3.504 13.722 0.1926 -0.0297 0.2631 - 219TYR C 3629 10.274 3.080 13.479 0.4402 0.3594 0.0794 - 219TYR O 3630 10.200 3.144 13.404 -0.1911 -0.3778 0.0832 - 220TYR N 3631 10.404 3.062 13.450 0.2344 -0.5137 -0.2995 - 220TYR HN 3632 10.460 3.002 13.506 -1.0725 -1.0310 0.4327 - 220TYR CA 3633 10.463 3.133 13.340 0.6061 -0.6449 -0.1896 - 220TYR HA 3634 10.402 3.212 13.300 0.5842 -0.4061 0.3315 - 220TYR CB 3635 10.599 3.187 13.389 0.1101 0.4194 0.0496 - 220TYR HB1 3636 10.681 3.176 13.315 -0.1124 -1.5617 0.0853 - 220TYR HB2 3637 10.632 3.135 13.481 0.4222 -0.1733 -0.3965 - 220TYR CG 3638 10.575 3.332 13.414 -0.1639 0.3684 0.0849 - 220TYR CD1 3639 10.572 3.380 13.543 0.2201 -0.1513 0.2902 - 220TYR HD1 3640 10.587 3.312 13.625 2.2247 1.6153 1.4222 - 220TYR CE1 3641 10.542 3.513 13.563 -0.1488 -0.1747 -0.1060 - 220TYR HE1 3642 10.526 3.554 13.662 -0.0717 1.1629 -0.6476 - 220TYR CZ 3643 10.518 3.595 13.455 -0.2095 0.1915 0.1769 - 220TYR OH 3644 10.445 3.715 13.466 0.1885 0.4482 0.0107 - 220TYR HH 3645 10.357 3.685 13.443 0.8348 -2.3810 1.1779 - 220TYR CD2 3646 10.566 3.415 13.305 0.6880 0.0476 -0.2201 - 220TYR HD2 3647 10.570 3.380 13.203 2.9427 1.0457 -0.4776 - 220TYR CE2 3648 10.536 3.547 13.328 0.2330 -0.1584 0.3725 - 220TYR HE2 3649 10.502 3.610 13.247 0.1688 0.4655 0.8873 - 220TYR C 3650 10.473 3.050 13.217 -0.1998 -0.5591 -0.3079 - 220TYR O 3651 10.520 3.093 13.112 -0.0874 -0.5765 -0.2701 - 221LYS N 3652 10.410 2.931 13.223 0.1561 -0.7330 -0.0166 - 221LYS HN 3653 10.384 2.892 13.311 -0.4948 1.8457 0.9255 - 221LYS CA 3654 10.380 2.846 13.112 0.0994 -0.4703 -0.2107 - 221LYS HA 3655 10.459 2.843 13.039 -1.3032 -1.7471 -1.6723 - 221LYS CB 3656 10.333 2.706 13.156 -0.1561 -0.2875 0.1026 - 221LYS HB1 3657 10.230 2.705 13.198 1.6270 0.0435 4.5632 - 221LYS HB2 3658 10.397 2.655 13.231 -1.6901 -0.1694 1.4934 - 221LYS CG 3659 10.343 2.614 13.035 -0.4666 -0.1820 -0.0045 - 221LYS HG1 3660 10.301 2.667 12.947 0.3808 -0.4843 -0.6048 - 221LYS HG2 3661 10.450 2.604 13.006 -0.1345 1.6173 0.6128 - 221LYS CD 3662 10.272 2.481 13.059 -0.1894 -0.3220 0.0770 - 221LYS HD1 3663 10.175 2.504 13.107 -0.8240 0.0576 -1.4166 - 221LYS HD2 3664 10.252 2.435 12.960 -1.2038 -0.2800 0.2544 - 221LYS CE 3665 10.345 2.387 13.156 0.4706 0.1955 0.0802 - 221LYS HE1 3666 10.450 2.368 13.124 0.5881 0.8098 0.1108 - 221LYS HE2 3667 10.342 2.417 13.263 1.0353 -1.2669 0.4983 - 221LYS NZ 3668 10.278 2.256 13.147 -0.1441 0.5336 -0.2983 - 221LYS HZ1 3669 10.334 2.190 13.205 -0.3866 0.7729 0.2056 - 221LYS HZ2 3670 10.184 2.263 13.192 0.2711 3.1682 0.1575 - 221LYS HZ3 3671 10.260 2.221 13.051 -0.3687 0.8968 -0.3907 - 221LYS C 3672 10.257 2.901 13.048 0.4968 0.7145 0.0485 - 221LYS O 3673 10.238 2.881 12.928 -0.0502 0.0262 0.2439 - 222LYS N 3674 10.170 2.972 13.122 0.2814 0.5867 -0.0852 - 222LYS HN 3675 10.191 2.989 13.218 1.5747 0.4532 -0.3322 - 222LYS CA 3676 10.047 3.024 13.070 -0.3438 -0.2753 0.5343 - 222LYS HA 3677 9.987 2.941 13.036 -0.8978 1.0203 -1.6435 - 222LYS CB 3678 9.963 3.103 13.171 -0.0490 -0.2004 0.7232 - 222LYS HB1 3679 9.966 3.051 13.269 -1.8483 0.9995 1.4168 - 222LYS HB2 3680 10.003 3.205 13.183 -0.5020 0.0563 0.1125 - 222LYS CG 3681 9.814 3.109 13.137 0.1231 0.1166 0.0419 - 222LYS HG1 3682 9.786 3.090 13.031 0.1452 0.4762 -0.0351 - 222LYS HG2 3683 9.771 3.210 13.157 2.5605 0.8726 1.5260 - 222LYS CD 3684 9.730 3.016 13.225 0.0021 0.0217 -0.1755 - 222LYS HD1 3685 9.746 3.049 13.330 1.0663 0.3754 -0.4480 - 222LYS HD2 3686 9.626 3.026 13.186 -0.4756 -1.8927 0.5920 - 222LYS CE 3687 9.783 2.873 13.218 0.2365 0.1334 -0.6921 - 222LYS HE1 3688 9.884 2.871 13.265 -0.6655 -0.3732 1.2525 - 222LYS HE2 3689 9.783 2.833 13.114 -0.0803 2.1533 -1.4664 - 222LYS NZ 3690 9.697 2.787 13.303 0.3286 0.1447 -0.5892 - 222LYS HZ1 3691 9.652 2.842 13.378 -0.1293 2.3928 -2.5020 - 222LYS HZ2 3692 9.632 2.733 13.241 -1.1314 -0.9670 1.8779 - 222LYS HZ3 3693 9.754 2.710 13.343 0.4748 0.7538 0.3629 - 222LYS C 3694 10.062 3.110 12.948 -0.3602 -0.0335 0.7076 - 222LYS O 3695 9.992 3.083 12.851 0.2155 0.7226 0.0761 - 223LEU N 3696 10.163 3.198 12.948 -0.0397 -0.4189 -0.0738 - 223LEU HN 3697 10.200 3.218 13.038 -2.2339 0.6888 0.5918 - 223LEU CA 3698 10.214 3.274 12.838 0.1373 -0.0891 0.2366 - 223LEU HA 3699 10.128 3.313 12.786 -0.2756 -1.5198 -0.1771 - 223LEU CB 3700 10.313 3.377 12.895 -0.1147 0.2575 0.0363 - 223LEU HB1 3701 10.408 3.399 12.842 1.0330 -0.0674 1.9727 - 223LEU HB2 3702 10.337 3.348 12.999 1.5167 0.4409 -0.2883 - 223LEU CG 3703 10.247 3.516 12.899 -0.1235 0.2514 -0.0342 - 223LEU HG 3704 10.147 3.501 12.945 -0.2787 -0.9668 -0.7614 - 223LEU CD1 3705 10.329 3.607 12.991 -0.1492 -0.2273 0.4534 - 223LEU HD11 3706 10.427 3.636 12.947 0.0047 -1.1821 0.1622 - 223LEU HD12 3707 10.344 3.570 13.095 -0.9096 -0.0190 0.6432 - 223LEU HD13 3708 10.274 3.704 12.996 -0.7982 -0.5806 -0.0149 - 223LEU CD2 3709 10.234 3.572 12.756 0.7790 0.1980 -0.1396 - 223LEU HD21 3710 10.194 3.676 12.757 0.1144 -0.0588 0.0970 - 223LEU HD22 3711 10.166 3.513 12.691 2.2840 -0.2986 -1.2694 - 223LEU HD23 3712 10.330 3.575 12.701 0.9931 -0.8394 0.1700 - 223LEU C 3713 10.286 3.193 12.735 0.4812 0.4334 0.0560 - 223LEU O 3714 10.289 3.226 12.617 -0.0116 -0.2762 -0.1574 - 224LEU N 3715 10.353 3.084 12.777 0.2619 0.4222 0.3690 - 224LEU HN 3716 10.354 3.052 12.871 1.1806 -0.3127 0.1167 - 224LEU CA 3717 10.464 3.029 12.704 -0.1287 0.1620 -0.0420 - 224LEU HA 3718 10.500 3.102 12.633 0.0864 0.9111 0.8439 - 224LEU CB 3719 10.573 2.984 12.803 0.0406 -0.0830 -0.3313 - 224LEU HB1 3720 10.559 3.056 12.886 -1.1932 -0.5296 -0.1595 - 224LEU HB2 3721 10.547 2.883 12.842 0.0808 -0.1116 -0.3814 - 224LEU CG 3722 10.720 2.982 12.756 -0.0146 0.2049 -0.4987 - 224LEU HG 3723 10.724 2.893 12.689 -0.3076 0.1369 -0.4242 - 224LEU CD1 3724 10.811 2.971 12.880 -0.6720 -0.5676 -0.0678 - 224LEU HD11 3725 10.917 2.994 12.857 0.0975 -3.6734 0.5030 - 224LEU HD12 3726 10.780 3.026 12.972 0.1613 -0.8184 0.3605 - 224LEU HD13 3727 10.803 2.866 12.915 -2.5492 -0.8728 -1.3631 - 224LEU CD2 3728 10.756 3.102 12.667 -0.3210 0.6025 -0.0886 - 224LEU HD21 3729 10.689 3.094 12.578 -1.7103 0.9522 0.9174 - 224LEU HD22 3730 10.858 3.092 12.626 -1.0189 -0.9420 -1.4995 - 224LEU HD23 3731 10.739 3.197 12.722 0.5912 -0.2881 1.7215 - 224LEU C 3732 10.434 2.911 12.619 -0.1253 0.1526 -0.0245 - 224LEU O 3733 10.514 2.873 12.534 -0.3142 -0.2299 -0.0439 - 225ASP N 3734 10.313 2.851 12.624 -0.0700 0.0585 0.2601 - 225ASP HN 3735 10.248 2.877 12.695 -0.7427 -1.1768 0.0905 - 225ASP CA 3736 10.279 2.757 12.522 -0.2902 0.0995 0.2949 - 225ASP HA 3737 10.367 2.733 12.463 -1.4229 -2.1223 -0.4930 - 225ASP CB 3738 10.240 2.628 12.596 -0.0508 -0.4056 -0.4528 - 225ASP HB1 3739 10.310 2.608 12.681 -0.4692 1.8621 0.4344 - 225ASP HB2 3740 10.247 2.535 12.535 -0.8980 -0.9752 0.3155 - 225ASP CG 3741 10.111 2.641 12.675 0.6823 -0.2456 0.7232 - 225ASP OD1 3742 10.054 2.753 12.684 0.3610 -0.3409 -0.1620 - 225ASP OD2 3743 10.075 2.537 12.737 -0.2477 -0.1351 0.3742 - 225ASP C 3744 10.186 2.808 12.418 -0.1725 0.0940 0.1832 - 225ASP O 3745 10.193 2.754 12.307 -0.2357 -0.2064 0.3287 - 226ASN N 3746 10.115 2.920 12.441 -0.4872 -0.0332 -0.1645 - 226ASN HN 3747 10.108 2.946 12.537 1.9759 0.7082 -0.1585 - 226ASN CA 3748 10.037 2.981 12.338 -0.8138 0.1647 0.2109 - 226ASN HA 3749 9.988 2.901 12.285 -0.5307 0.6148 -0.7294 - 226ASN CB 3750 9.937 3.069 12.416 -0.0431 0.6823 0.6053 - 226ASN HB1 3751 9.900 3.017 12.506 1.3440 -0.0424 0.7646 - 226ASN HB2 3752 9.972 3.170 12.445 2.1801 0.2451 -0.5045 - 226ASN CG 3753 9.822 3.088 12.318 -0.0874 -0.0625 0.5065 - 226ASN OD1 3754 9.787 3.001 12.238 -0.3812 0.5805 -0.0547 - 226ASN ND2 3755 9.747 3.201 12.331 -0.2934 -0.1476 0.0817 - 226ASN HD21 3756 9.672 3.221 12.267 2.0241 3.2817 -1.6057 - 226ASN HD22 3757 9.771 3.276 12.392 -0.6490 -0.4338 0.5715 - 226ASN C 3758 10.112 3.067 12.242 -0.4244 -0.0409 0.3164 - 226ASN O 3759 10.082 3.067 12.123 0.1461 -0.2286 0.1732 - 227PHE N 3760 10.215 3.146 12.278 -0.4074 0.2052 -0.2828 - 227PHE HN 3761 10.226 3.162 12.376 0.9154 -2.1810 -0.0370 - 227PHE CA 3762 10.273 3.244 12.192 -0.5090 0.1778 -0.3822 - 227PHE HA 3763 10.207 3.281 12.116 0.3571 -1.6406 -2.0299 - 227PHE CB 3764 10.305 3.373 12.270 -0.1738 -0.3479 0.3589 - 227PHE HB1 3765 10.333 3.349 12.375 -2.3225 3.5633 1.8389 - 227PHE HB2 3766 10.390 3.433 12.232 -0.9901 -1.6515 -3.5607 - 227PHE CG 3767 10.202 3.480 12.280 0.1050 -0.0757 0.3082 - 227PHE CD1 3768 10.190 3.566 12.173 0.3723 0.0748 0.4011 - 227PHE HD1 3769 10.228 3.549 12.073 -0.0138 -1.3329 0.5016 - 227PHE CE1 3770 10.121 3.685 12.182 0.2509 0.0319 0.0664 - 227PHE HE1 3771 10.116 3.760 12.105 2.0641 1.3279 1.2035 - 227PHE CZ 3772 10.060 3.714 12.302 -0.1562 0.3544 -0.2203 - 227PHE HZ 3773 10.000 3.804 12.304 0.4177 0.7643 -0.9465 - 227PHE CD2 3774 10.133 3.510 12.395 -0.4016 0.2148 -0.0647 - 227PHE HD2 3775 10.145 3.448 12.483 0.3199 0.4323 -0.0174 - 227PHE CE2 3776 10.062 3.627 12.408 -0.7410 0.0553 -0.4582 - 227PHE HE2 3777 10.018 3.651 12.504 1.4160 0.3200 0.4735 - 227PHE C 3778 10.397 3.191 12.129 -0.3617 0.1341 -0.0629 - 227PHE O 3779 10.460 3.270 12.059 -0.2384 0.4697 0.4307 - 228LYS N 3780 10.430 3.061 12.144 0.2686 0.2628 -0.3501 - 228LYS HN 3781 10.378 2.999 12.202 0.7360 0.3972 0.2278 - 228LYS CA 3782 10.569 3.027 12.129 0.1322 -0.2961 -0.3209 - 228LYS HA 3783 10.628 3.118 12.132 0.9781 -0.8909 1.1007 - 228LYS CB 3784 10.621 2.943 12.247 -0.2450 0.1356 0.1668 - 228LYS HB1 3785 10.544 2.867 12.273 0.5652 -0.3908 1.0044 - 228LYS HB2 3786 10.621 3.014 12.333 -0.0929 -0.0687 0.3241 - 228LYS CG 3787 10.765 2.894 12.234 -0.1436 0.3323 0.5714 - 228LYS HG1 3788 10.758 2.821 12.150 -1.5964 0.5005 0.5461 - 228LYS HG2 3789 10.836 2.972 12.200 0.8674 -0.8751 -0.0683 - 228LYS CD 3790 10.814 2.821 12.359 0.1292 -0.2475 0.1286 - 228LYS HD1 3791 10.829 2.890 12.445 -1.3443 -0.1328 0.3026 - 228LYS HD2 3792 10.737 2.749 12.392 -0.9658 1.1664 0.6839 - 228LYS CE 3793 10.948 2.749 12.342 0.4675 0.2751 0.5667 - 228LYS HE1 3794 11.031 2.821 12.324 0.2588 0.9505 2.2725 - 228LYS HE2 3795 10.968 2.682 12.428 3.0336 -0.4230 -0.5772 - 228LYS NZ 3796 10.940 2.664 12.221 0.3333 0.4542 0.4497 - 228LYS HZ1 3797 10.846 2.620 12.216 0.6376 -0.1015 -0.3169 - 228LYS HZ2 3798 11.017 2.594 12.213 -0.1949 0.0230 -0.9157 - 228LYS HZ3 3799 10.954 2.714 12.131 0.1828 0.6778 0.5474 - 228LYS C 3800 10.591 2.956 12.000 0.2921 -0.4026 -0.2320 - 228LYS O 3801 10.704 2.964 11.951 0.5445 0.0607 0.4146 - 229GLU N 3802 10.482 2.905 11.940 0.1330 0.1758 -0.4413 - 229GLU HN 3803 10.391 2.903 11.980 1.2009 1.7464 2.0617 - 229GLU CA 3804 10.494 2.860 11.805 -0.2516 0.0022 -0.4139 - 229GLU HA 3805 10.578 2.901 11.751 0.0678 -0.5666 -0.3504 - 229GLU CB 3806 10.505 2.706 11.801 0.1114 0.0287 -0.4735 - 229GLU HB1 3807 10.422 2.661 11.859 -0.3710 2.2540 0.5856 - 229GLU HB2 3808 10.511 2.681 11.693 2.3892 -1.8006 0.0790 - 229GLU CG 3809 10.641 2.661 11.854 0.0607 -0.0898 -0.4565 - 229GLU HG1 3810 10.718 2.726 11.807 -2.0035 1.8022 -1.2112 - 229GLU HG2 3811 10.644 2.690 11.961 2.6549 -1.0876 -0.2504 - 229GLU CD 3812 10.682 2.514 11.856 0.6792 0.0921 0.3576 - 229GLU OE1 3813 10.721 2.466 11.746 0.5122 0.4634 0.1315 - 229GLU OE2 3814 10.666 2.452 11.964 0.6359 -0.8864 -0.2096 - 229GLU C 3815 10.368 2.899 11.734 -0.1772 -0.3740 -0.7526 - 229GLU O 3816 10.263 2.849 11.774 0.2435 -0.2623 0.5089 - 230ASP N 3817 10.362 2.994 11.639 -0.2772 0.2127 -0.1605 - 230ASP HN 3818 10.269 2.999 11.604 0.0307 1.4777 -0.7977 - 230ASP CA 3819 10.459 3.091 11.600 0.0221 -0.0333 -0.0312 - 230ASP HA 3820 10.528 3.043 11.532 2.6904 2.1659 1.0947 - 230ASP CB 3821 10.393 3.214 11.535 -0.1878 -0.2901 -0.2900 - 230ASP HB1 3822 10.446 3.311 11.532 0.0467 -0.3307 2.2310 - 230ASP HB2 3823 10.304 3.235 11.598 -0.4894 -0.9030 -0.5220 - 230ASP CG 3824 10.335 3.181 11.398 0.0449 -0.3355 -0.3796 - 230ASP OD1 3825 10.353 3.267 11.308 0.3599 0.0528 0.0459 - 230ASP OD2 3826 10.270 3.076 11.374 -0.2564 -0.1874 -0.1881 - 230ASP C 3827 10.534 3.151 11.714 -0.1978 0.1695 0.0140 - 230ASP O 3828 10.475 3.182 11.817 0.0299 -0.0186 0.2134 - 231SER N 3829 10.665 3.176 11.693 -0.1830 0.0540 -0.0110 - 231SER HN 3830 10.710 3.152 11.608 -0.1018 -1.6368 0.5055 - 231SER CA 3831 10.757 3.227 11.790 -0.2103 -0.3585 0.2311 - 231SER HA 3832 10.732 3.179 11.883 4.6171 0.5851 2.0744 - 231SER CB 3833 10.904 3.199 11.754 0.0788 0.4060 0.7721 - 231SER HB1 3834 10.968 3.223 11.842 0.6287 1.2172 0.1454 - 231SER HB2 3835 10.943 3.270 11.678 -3.2554 0.1261 -1.2043 - 231SER OG 3836 10.921 3.060 11.728 0.0740 0.5424 0.0347 - 231SER HG1 3837 10.868 3.033 11.653 -2.0186 1.4427 1.1761 - 231SER C 3838 10.748 3.373 11.819 0.2402 -0.3166 0.1613 - 231SER O 3839 10.842 3.450 11.807 -0.4488 0.4866 -0.1326 - 232TYR N 3840 10.629 3.410 11.870 0.0270 -0.1031 -0.4986 - 232TYR HN 3841 10.550 3.350 11.859 -0.0913 -0.0586 0.0697 - 232TYR CA 3842 10.617 3.535 11.938 0.3627 -0.1773 -0.3079 - 232TYR HA 3843 10.670 3.611 11.882 -0.3443 -0.2973 -1.1430 - 232TYR CB 3844 10.470 3.580 11.940 0.3439 -0.2939 -0.0977 - 232TYR HB1 3845 10.457 3.680 11.986 -3.9128 -1.2668 0.8219 - 232TYR HB2 3846 10.415 3.513 12.009 1.0718 -2.1279 -1.2730 - 232TYR CG 3847 10.409 3.589 11.805 0.1085 -0.3070 0.0027 - 232TYR CD1 3848 10.433 3.697 11.722 -0.8373 -0.0556 0.0668 - 232TYR HD1 3849 10.502 3.774 11.751 1.8284 -2.5580 0.3245 - 232TYR CE1 3850 10.352 3.711 11.612 -0.5217 0.6100 -0.0916 - 232TYR HE1 3851 10.363 3.806 11.562 -0.5606 0.2587 -0.7620 - 232TYR CZ 3852 10.259 3.616 11.578 -0.0461 0.0176 0.2834 - 232TYR OH 3853 10.175 3.629 11.465 0.3039 0.2478 0.0484 - 232TYR HH 3854 10.226 3.678 11.400 1.4328 -0.6836 0.2418 - 232TYR CD2 3855 10.320 3.490 11.773 -0.0857 -0.1496 0.0682 - 232TYR HD2 3856 10.300 3.411 11.844 0.6316 -0.7105 -0.3534 - 232TYR CE2 3857 10.242 3.508 11.661 -0.2424 -0.0174 0.1910 - 232TYR HE2 3858 10.160 3.440 11.640 -0.9935 0.5141 1.3481 - 232TYR C 3859 10.683 3.541 12.071 0.1071 0.1300 -0.1880 - 232TYR O 3860 10.755 3.636 12.103 0.1032 0.1759 -0.3160 - 233ILE N 3861 10.674 3.433 12.150 0.6088 0.5525 0.4595 - 233ILE HN 3862 10.633 3.349 12.115 2.2985 -0.3947 0.7964 - 233ILE CA 3863 10.738 3.433 12.278 0.1027 0.0718 0.7201 - 233ILE HA 3864 10.792 3.526 12.293 -1.3100 0.6799 2.1069 - 233ILE CB 3865 10.642 3.403 12.389 -0.9529 0.0470 -0.1994 - 233ILE HB 3866 10.550 3.465 12.375 -0.6410 -0.2078 -3.4053 - 233ILE CG2 3867 10.607 3.253 12.395 0.3994 -0.2319 0.8136 - 233ILE HG21 3868 10.575 3.217 12.295 1.7510 2.7150 -0.6918 - 233ILE HG22 3869 10.699 3.193 12.409 -0.9244 -1.9248 2.2831 - 233ILE HG23 3870 10.532 3.221 12.470 -1.0362 2.5131 0.5839 - 233ILE CG1 3871 10.711 3.439 12.522 -0.3142 -0.2513 -0.4568 - 233ILE HG11 3872 10.803 3.379 12.540 -1.3798 -2.4320 -2.0926 - 233ILE HG12 3873 10.749 3.543 12.525 0.0722 -0.4535 1.3571 - 233ILE CD 3874 10.612 3.430 12.638 -0.1333 -0.7797 -0.3391 - 233ILE HD1 3875 10.579 3.325 12.657 -0.8030 -0.3866 0.6639 - 233ILE HD2 3876 10.526 3.498 12.624 -0.0938 -0.3988 1.3404 - 233ILE HD3 3877 10.656 3.458 12.736 -2.9164 0.8024 0.4592 - 233ILE C 3878 10.853 3.339 12.271 0.3281 0.4830 -1.0122 - 233ILE O 3879 10.838 3.228 12.222 0.6543 -0.0761 0.1605 - 234THR N 3880 10.971 3.387 12.315 0.2879 -0.1705 -0.1776 - 234THR HN 3881 10.969 3.481 12.348 2.2357 -0.5568 1.0295 - 234THR CA 3882 11.089 3.305 12.319 0.3817 -0.0204 0.0683 - 234THR HA 3883 11.066 3.200 12.313 0.7857 -0.0716 -0.5399 - 234THR CB 3884 11.198 3.325 12.219 0.4926 -0.3344 0.1317 - 234THR HB 3885 11.290 3.266 12.239 0.3973 -0.0698 1.3282 - 234THR OG1 3886 11.240 3.460 12.213 -0.6805 0.0172 -0.4066 - 234THR HG1 3887 11.325 3.464 12.258 -0.3419 -1.8090 -0.8868 - 234THR CG2 3888 11.150 3.288 12.077 -0.3722 -0.1672 0.3974 - 234THR HG21 3889 11.117 3.182 12.072 -2.7796 0.6052 -0.6431 - 234THR HG22 3890 11.228 3.309 12.001 1.6398 0.2435 2.5669 - 234THR HG23 3891 11.061 3.348 12.050 1.2224 1.8987 -0.2653 - 234THR C 3892 11.152 3.318 12.454 -0.0468 0.1954 0.2539 - 234THR O 3893 11.157 3.424 12.516 0.3529 0.0515 0.4704 - 235LEU N 3894 11.208 3.208 12.507 0.1683 0.2014 0.0276 - 235LEU HN 3895 11.204 3.117 12.466 1.2179 0.2243 -0.0980 - 235LEU CA 3896 11.297 3.212 12.619 -0.1179 0.4220 0.2625 - 235LEU HA 3897 11.258 3.283 12.690 -0.5832 0.4417 -0.0096 - 235LEU CB 3898 11.315 3.081 12.697 0.3332 0.2942 -0.0660 - 235LEU HB1 3899 11.302 3.000 12.622 -3.0682 1.0373 -0.2975 - 235LEU HB2 3900 11.421 3.075 12.732 0.4364 1.7440 -0.0913 - 235LEU CG 3901 11.208 3.052 12.803 -0.0615 -0.1509 -0.5899 - 235LEU HG 3902 11.111 3.068 12.751 0.0890 1.3604 -0.4028 - 235LEU CD1 3903 11.205 2.906 12.851 0.0088 0.2587 0.6779 - 235LEU HD11 3904 11.131 2.882 12.930 0.6184 -0.8379 0.9133 - 235LEU HD12 3905 11.197 2.836 12.765 -1.5749 0.2787 0.7979 - 235LEU HD13 3906 11.307 2.881 12.887 -0.5136 -2.1473 0.4963 - 235LEU CD2 3907 11.211 3.146 12.925 0.0282 0.2173 -0.8768 - 235LEU HD21 3908 11.190 3.250 12.893 2.8466 0.8957 -0.5338 - 235LEU HD22 3909 11.147 3.109 13.009 -0.3567 -0.2713 -1.3821 - 235LEU HD23 3910 11.314 3.148 12.967 0.0376 1.2496 -0.9391 - 235LEU C 3911 11.424 3.256 12.555 0.1355 -0.6651 0.0335 - 235LEU O 3912 11.469 3.218 12.447 -0.2773 -0.2911 -0.2670 - 236THR N 3913 11.500 3.333 12.635 -0.3060 0.3974 -0.5813 - 236THR HN 3914 11.461 3.377 12.716 -2.5664 1.9417 -2.4761 - 236THR CA 3915 11.641 3.334 12.609 -0.2286 0.5139 -0.1405 - 236THR HA 3916 11.666 3.272 12.524 0.4514 1.5069 -0.6510 - 236THR CB 3917 11.708 3.464 12.581 0.1246 0.3360 -0.1199 - 236THR HB 3918 11.802 3.456 12.522 -0.7206 -0.0329 -1.4079 - 236THR OG1 3919 11.742 3.547 12.692 0.9664 -0.1405 -0.0216 - 236THR HG1 3920 11.656 3.570 12.729 0.5484 -1.4566 -0.1850 - 236THR CG2 3921 11.610 3.540 12.490 -0.2921 0.0721 0.1053 - 236THR HG21 3922 11.519 3.586 12.534 -0.9444 -0.8696 -0.2436 - 236THR HG22 3923 11.574 3.473 12.409 0.9589 0.9415 -1.1656 - 236THR HG23 3924 11.663 3.624 12.442 0.6984 -0.5771 0.0684 - 236THR C 3925 11.690 3.269 12.734 -0.1154 -0.4992 -0.7010 - 236THR O 3926 11.644 3.305 12.842 0.2493 -0.2233 -0.6423 - 237SER N 3927 11.780 3.169 12.726 0.8502 0.3257 -0.3596 - 237SER HN 3928 11.818 3.146 12.636 -1.8087 -0.4847 -1.2962 - 237SER CA 3929 11.846 3.115 12.840 -0.4941 0.0000 0.2727 - 237SER HA 3930 11.827 3.170 12.931 -1.8453 -1.2981 0.7601 - 237SER CB 3931 11.827 2.966 12.870 -0.3701 -0.0823 -0.0529 - 237SER HB1 3932 11.888 2.931 12.956 1.3522 -0.2994 -1.3602 - 237SER HB2 3933 11.857 2.894 12.790 -1.3247 0.8325 -1.2276 - 237SER OG 3934 11.691 2.937 12.898 -0.3583 -0.1287 -0.0475 - 237SER HG1 3935 11.646 3.001 12.843 0.4670 2.8071 2.6693 - 237SER C 3936 11.992 3.130 12.811 -0.5526 0.1710 0.0215 - 237SER O 3937 12.028 3.131 12.694 -0.1235 -0.0870 0.1613 - 238LEU N 3938 12.067 3.170 12.915 -0.0904 0.3371 -0.3818 - 238LEU HN 3939 12.033 3.198 13.004 -0.5927 -2.2438 0.2218 - 238LEU CA 3940 12.206 3.202 12.902 0.0501 -0.3840 -0.7512 - 238LEU HA 3941 12.235 3.212 12.798 0.0114 0.2552 -0.6982 - 238LEU CB 3942 12.228 3.330 12.985 0.4430 -0.9269 -0.0225 - 238LEU HB1 3943 12.208 3.319 13.093 -0.3223 0.3104 -0.0409 - 238LEU HB2 3944 12.146 3.388 12.939 0.7089 0.6598 1.5064 - 238LEU CG 3945 12.364 3.397 12.958 -0.0429 -0.2190 -0.7381 - 238LEU HG 3946 12.437 3.347 13.025 -0.9940 0.5165 0.8232 - 238LEU CD1 3947 12.334 3.543 12.997 0.8559 -0.2783 0.1969 - 238LEU HD11 3948 12.272 3.595 12.920 0.6350 0.7216 1.0596 - 238LEU HD12 3949 12.285 3.556 13.095 1.6222 1.4776 0.3348 - 238LEU HD13 3950 12.433 3.589 13.013 2.1710 -3.1075 0.3411 - 238LEU CD2 3951 12.412 3.387 12.812 0.2539 -0.2452 -0.6460 - 238LEU HD21 3952 12.437 3.284 12.779 1.6017 0.4434 -1.7729 - 238LEU HD22 3953 12.338 3.432 12.742 1.9563 0.0052 -2.2952 - 238LEU HD23 3954 12.509 3.442 12.810 0.5548 -0.7670 -0.2288 - 238LEU C 3955 12.264 3.085 12.972 -0.5120 -0.2686 -0.0983 - 238LEU O 3956 12.246 3.065 13.092 -0.0006 -0.4748 -0.0548 - 239ASP N 3957 12.343 3.004 12.899 0.1717 -0.0648 0.4070 - 239ASP HN 3958 12.353 3.007 12.800 -1.3709 -4.1495 0.1011 - 239ASP CA 3959 12.428 2.909 12.962 -0.0115 -0.6674 -0.2688 - 239ASP HA 3960 12.412 2.907 13.069 -0.5504 -4.0883 -0.3923 - 239ASP CB 3961 12.397 2.763 12.925 -0.0866 -0.7302 0.0375 - 239ASP HB1 3962 12.286 2.752 12.925 0.0350 -2.0020 0.1816 - 239ASP HB2 3963 12.435 2.692 13.002 0.0550 -0.4062 0.2670 - 239ASP CG 3964 12.444 2.713 12.789 0.0763 0.0469 -0.1900 - 239ASP OD1 3965 12.402 2.600 12.750 -0.0293 0.1452 -0.3719 - 239ASP OD2 3966 12.533 2.768 12.720 -0.2667 0.2254 -0.4961 - 239ASP C 3967 12.567 2.961 12.952 -0.3207 0.2385 -0.0161 - 239ASP O 3968 12.607 3.031 12.859 -0.5574 0.6572 0.2018 - 240VAL N 3969 12.651 2.934 13.054 -0.4088 0.1960 0.0379 - 240VAL HN 3970 12.615 2.886 13.134 -1.2876 -0.1805 -0.5864 - 240VAL CA 3971 12.791 2.963 13.049 -0.3186 -0.1802 0.3998 - 240VAL HA 3972 12.810 3.010 12.955 -2.3770 1.2200 0.6723 - 240VAL CB 3973 12.835 3.055 13.159 0.6256 0.2688 -0.3504 - 240VAL HB 3974 12.768 3.143 13.147 2.1215 1.2389 -1.5560 - 240VAL CG1 3975 12.813 2.996 13.299 0.0371 0.7156 -0.2557 - 240VAL HG11 3976 12.707 2.964 13.312 -0.4584 1.7589 -1.7915 - 240VAL HG12 3977 12.836 3.081 13.366 -0.0144 0.1540 0.4805 - 240VAL HG13 3978 12.881 2.909 13.314 -1.9124 -1.0512 -1.5829 - 240VAL CG2 3979 12.978 3.108 13.137 0.7284 0.2800 0.4124 - 240VAL HG21 3980 13.006 3.148 13.237 -1.1209 0.0732 1.0223 - 240VAL HG22 3981 13.059 3.035 13.117 1.0812 0.9617 -0.6609 - 240VAL HG23 3982 12.978 3.192 13.065 0.9088 -1.2492 -1.3921 - 240VAL C 3983 12.853 2.828 13.038 0.0507 0.0175 0.0461 - 240VAL O 3984 12.907 2.765 13.129 0.0513 0.1033 0.0985 - 241SER N 3985 12.836 2.775 12.915 0.2514 0.0694 -0.0076 - 241SER HN 3986 12.772 2.812 12.848 -0.9264 -1.5969 0.1972 - 241SER CA 3987 12.896 2.651 12.878 0.4021 0.2035 -0.2158 - 241SER HA 3988 12.887 2.581 12.960 1.6830 -2.0556 -1.9929 - 241SER CB 3989 12.842 2.596 12.745 0.5618 -0.4605 -0.0144 - 241SER HB1 3990 12.895 2.500 12.726 0.1909 -0.7718 0.5084 - 241SER HB2 3991 12.861 2.667 12.662 1.4448 1.8078 2.1206 - 241SER OG 3992 12.705 2.559 12.752 0.4409 -0.0410 -0.1647 - 241SER HG1 3993 12.654 2.638 12.731 -0.0401 -0.6718 -1.4051 - 241SER C 3994 13.043 2.668 12.866 0.3660 0.6988 -0.0117 - 241SER O 3995 13.094 2.648 12.755 0.6606 0.1996 0.2132 - 242LYS N 3996 13.119 2.688 12.975 -0.0986 0.2920 0.3781 - 242LYS HN 3997 13.072 2.694 13.062 -0.0356 -2.0776 0.5814 - 242LYS CA 3998 13.258 2.721 12.984 -0.0220 0.0431 0.1775 - 242LYS HA 3999 13.274 2.781 12.895 -1.6152 -2.2614 -1.6725 - 242LYS CB 4000 13.281 2.816 13.102 0.0472 -0.0134 0.2119 - 242LYS HB1 4001 13.268 2.763 13.199 0.2805 1.9427 1.3357 - 242LYS HB2 4002 13.212 2.904 13.093 -0.8674 -0.5257 2.1418 - 242LYS CG 4003 13.425 2.866 13.104 0.2106 -0.4879 0.1208 - 242LYS HG1 4004 13.483 2.803 13.033 0.2499 -0.0315 -0.2510 - 242LYS HG2 4005 13.470 2.841 13.203 -0.0735 1.9405 0.8580 - 242LYS CD 4006 13.443 3.014 13.071 0.2816 -0.4094 0.4997 - 242LYS HD1 4007 13.407 3.047 12.971 -0.9161 0.4562 1.2146 - 242LYS HD2 4008 13.369 3.053 13.145 1.0171 -1.5750 1.8604 - 242LYS CE 4009 13.587 3.062 13.090 0.0828 0.0701 0.8084 - 242LYS HE1 4010 13.648 3.018 13.008 -1.2517 -1.8996 0.8649 - 242LYS HE2 4011 13.624 3.026 13.189 -0.2132 1.4833 1.4235 - 242LYS NZ 4012 13.587 3.210 13.087 -0.2470 0.0551 -0.1501 - 242LYS HZ1 4013 13.671 3.227 13.146 -0.0167 2.2536 -1.1085 - 242LYS HZ2 4014 13.510 3.257 13.138 -0.4798 -1.4990 0.9452 - 242LYS HZ3 4015 13.613 3.246 12.993 -0.6097 -2.0470 -1.0615 - 242LYS C 4016 13.344 2.599 12.975 -0.1944 -0.0726 0.0763 - 242LYS O 4017 13.436 2.565 13.049 -0.1352 0.6821 0.3409 - 243ARG N 4018 13.303 2.517 12.877 -0.3593 -0.2255 0.2636 - 243ARG HN 4019 13.236 2.556 12.813 -0.0152 0.1698 0.1388 - 243ARG CA 4020 13.345 2.384 12.849 -0.0298 -0.0031 -0.3110 - 243ARG HA 4021 13.399 2.339 12.931 -1.7004 -1.1541 0.1564 - 243ARG CB 4022 13.224 2.304 12.798 -0.1359 -0.0917 0.0665 - 243ARG HB1 4023 13.137 2.318 12.866 -0.6408 -0.6469 -0.4837 - 243ARG HB2 4024 13.197 2.333 12.694 -2.0424 0.4263 0.6977 - 243ARG CG 4025 13.246 2.153 12.806 -0.1522 -0.0688 0.6121 - 243ARG HG1 4026 13.173 2.098 12.743 -0.7761 -1.2894 2.4075 - 243ARG HG2 4027 13.348 2.130 12.766 -0.2060 0.3270 0.2269 - 243ARG CD 4028 13.222 2.110 12.951 0.7260 0.2009 0.8340 - 243ARG HD1 4029 13.112 2.112 12.966 0.6091 -2.1652 0.2686 - 243ARG HD2 4030 13.266 2.168 13.035 -0.6702 -0.2964 1.9033 - 243ARG NE 4031 13.270 1.971 12.969 0.9178 0.1312 -0.1878 - 243ARG HE 4032 13.344 1.938 12.910 2.4728 -0.7528 2.2597 - 243ARG CZ 4033 13.292 1.926 13.096 0.2491 0.4238 0.0405 - 243ARG NH1 4034 13.216 1.970 13.201 -0.2196 0.3192 -0.2611 - 243ARG HH11 4035 13.121 1.994 13.184 0.0909 1.3535 -0.5653 - 243ARG HH12 4036 13.231 1.920 13.286 -1.3626 -1.7700 -1.2824 - 243ARG NH2 4037 13.388 1.834 13.128 0.2118 0.3979 0.0580 - 243ARG HH21 4038 13.423 1.820 13.221 -0.2905 0.0392 0.1906 - 243ARG HH22 4039 13.436 1.792 13.051 1.8293 0.5835 0.9512 - 243ARG C 4040 13.461 2.389 12.755 0.2181 0.0167 -0.0062 - 243ARG O 4041 13.548 2.303 12.746 -0.3631 -0.6015 0.3971 - 244LEU N 4042 13.467 2.496 12.673 0.6481 -0.3181 -0.4098 - 244LEU HN 4043 13.387 2.554 12.664 0.4608 -0.1698 2.1060 - 244LEU CA 4044 13.556 2.512 12.561 0.7675 -0.3606 -0.3177 - 244LEU HA 4045 13.613 2.422 12.548 1.5062 0.0569 -0.0076 - 244LEU CB 4046 13.468 2.530 12.436 0.2870 0.0434 0.0862 - 244LEU HB1 4047 13.420 2.630 12.448 -1.0472 -0.6849 0.7926 - 244LEU HB2 4048 13.534 2.523 12.347 0.6897 1.2033 0.2881 - 244LEU CG 4049 13.353 2.431 12.415 0.3277 -0.0417 0.2370 - 244LEU HG 4050 13.295 2.419 12.509 -0.8508 -0.8746 -0.6003 - 244LEU CD1 4051 13.254 2.475 12.305 0.5047 -0.5634 -0.1414 - 244LEU HD11 4052 13.313 2.487 12.212 2.2864 -0.9611 0.9291 - 244LEU HD12 4053 13.216 2.575 12.331 -0.0499 -0.9772 0.6361 - 244LEU HD13 4054 13.173 2.403 12.279 0.0245 0.1598 -0.6516 - 244LEU CD2 4055 13.406 2.290 12.382 0.8654 0.0621 0.6539 - 244LEU HD21 4056 13.483 2.262 12.457 0.4703 -1.2301 0.5672 - 244LEU HD22 4057 13.328 2.212 12.369 -0.1060 1.2362 -0.5518 - 244LEU HD23 4058 13.461 2.292 12.286 2.2901 -0.3474 1.4554 - 244LEU C 4059 13.641 2.631 12.589 -0.2427 0.3565 -0.2631 - 244LEU O 4060 13.761 2.635 12.561 -0.1534 -0.5069 0.0064 - 245ARG N 4061 13.581 2.731 12.657 -0.3706 0.0323 0.1037 - 245ARG HN 4062 13.484 2.733 12.679 -0.6776 -2.6186 -0.9321 - 245ARG CA 4063 13.653 2.849 12.691 0.0891 -0.4579 0.8226 - 245ARG HA 4064 13.724 2.860 12.611 -0.3484 0.4284 0.5472 - 245ARG CB 4065 13.553 2.966 12.707 0.8798 0.3130 0.1300 - 245ARG HB1 4066 13.592 3.048 12.770 3.0776 0.5551 -1.5457 - 245ARG HB2 4067 13.457 2.930 12.749 1.0372 0.0259 0.2560 - 245ARG CG 4068 13.523 3.025 12.570 0.0580 -0.5487 -0.0673 - 245ARG HG1 4069 13.429 3.081 12.589 0.7346 0.3617 0.5718 - 245ARG HG2 4070 13.510 2.940 12.499 0.1134 -0.9384 0.3929 - 245ARG CD 4071 13.638 3.106 12.511 -0.0514 0.1272 0.6190 - 245ARG HD1 4072 13.688 3.154 12.598 -2.1056 1.5833 0.9922 - 245ARG HD2 4073 13.712 3.046 12.454 0.8629 1.0233 0.8644 - 245ARG NE 4074 13.586 3.204 12.412 0.3911 0.0581 0.3180 - 245ARG HE 4075 13.521 3.179 12.340 -1.6265 -0.7029 2.3961 - 245ARG CZ 4076 13.617 3.337 12.418 0.8441 -0.0173 -0.3341 - 245ARG NH1 4077 13.718 3.386 12.494 0.9062 0.1233 -0.5022 - 245ARG HH11 4078 13.758 3.334 12.570 -0.2619 1.7741 1.2448 - 245ARG HH12 4079 13.739 3.484 12.496 -1.3893 0.6077 0.2322 - 245ARG NH2 4080 13.566 3.426 12.328 -0.4720 -0.7694 -0.3273 - 245ARG HH21 4081 13.504 3.396 12.255 0.9620 -2.3229 -0.9128 - 245ARG HH22 4082 13.599 3.520 12.331 -1.6148 -0.4037 1.1033 - 245ARG C 4083 13.728 2.848 12.820 0.7890 -0.2235 0.4234 - 245ARG O 4084 13.811 2.934 12.848 0.1999 0.5174 -0.0791 - 246GLU N 4085 13.707 2.741 12.899 0.3342 -0.2194 0.3001 - 246GLU HN 4086 13.645 2.670 12.868 -0.7380 0.5058 0.7979 - 246GLU CA 4087 13.793 2.719 13.010 0.3187 0.4127 0.4521 - 246GLU HA 4088 13.792 2.814 13.061 -0.5158 1.2945 -1.2460 - 246GLU CB 4089 13.722 2.621 13.105 0.2592 -0.2825 -0.3172 - 246GLU HB1 4090 13.698 2.529 13.048 1.5441 -0.2478 -0.9089 - 246GLU HB2 4091 13.628 2.672 13.136 0.6423 1.3384 -1.8414 - 246GLU CG 4092 13.795 2.592 13.236 -0.1311 -0.2995 -0.0977 - 246GLU HG1 4093 13.852 2.677 13.280 0.7132 -0.7567 -0.3133 - 246GLU HG2 4094 13.726 2.569 13.320 -1.1071 0.5917 -0.6456 - 246GLU CD 4095 13.885 2.471 13.219 -0.0328 -0.3431 0.6963 - 246GLU OE1 4096 14.005 2.475 13.258 0.2005 0.0741 -0.0507 - 246GLU OE2 4097 13.837 2.372 13.157 0.5028 0.0828 -0.4268 - 246GLU C 4098 13.938 2.694 12.983 0.1836 -0.2684 0.3613 - 246GLU O 4099 14.026 2.754 13.044 0.0039 0.5461 -0.1983 - 247LEU N 4100 13.969 2.617 12.877 -0.1309 0.2520 -0.1104 - 247LEU HN 4101 13.902 2.560 12.829 0.7435 -1.9027 1.2156 - 247LEU CA 4102 14.103 2.618 12.825 -0.1408 0.2245 -0.1367 - 247LEU HA 4103 14.173 2.603 12.906 -1.5001 0.6493 1.1188 - 247LEU CB 4104 14.130 2.504 12.726 -0.1862 0.4199 -0.3701 - 247LEU HB1 4105 14.036 2.486 12.671 -0.0722 1.2079 -0.8327 - 247LEU HB2 4106 14.206 2.512 12.645 -1.0911 -3.8156 -1.6521 - 247LEU CG 4107 14.168 2.381 12.810 -0.4291 0.2000 -0.5905 - 247LEU HG 4108 14.106 2.392 12.902 -0.0825 -1.3232 -0.1765 - 247LEU CD1 4109 14.134 2.251 12.736 -0.9233 0.1123 -0.2072 - 247LEU HD11 4110 14.215 2.223 12.665 -0.0493 0.9365 0.4785 - 247LEU HD12 4111 14.116 2.165 12.804 2.0322 -0.6722 -0.4276 - 247LEU HD13 4112 14.042 2.259 12.674 -0.9147 3.3250 0.1890 - 247LEU CD2 4113 14.319 2.381 12.839 -0.4609 0.0109 -0.4338 - 247LEU HD21 4114 14.340 2.481 12.882 0.0124 -0.8953 1.4866 - 247LEU HD22 4115 14.347 2.306 12.916 1.2922 0.5177 -0.5808 - 247LEU HD23 4116 14.378 2.356 12.749 0.9790 1.0124 0.2406 - 247LEU C 4117 14.148 2.745 12.762 -0.1580 0.3832 0.1568 - 247LEU O 4118 14.259 2.794 12.782 -0.0066 0.1080 -0.0297 - 248GLU N 4119 14.063 2.815 12.686 0.4035 0.2652 -0.5841 - 248GLU HN 4120 13.990 2.763 12.644 -0.5621 1.4442 -0.3718 - 248GLU CA 4121 14.093 2.947 12.640 0.0851 0.3174 -0.6421 - 248GLU HA 4122 14.178 2.941 12.573 -0.9981 1.2564 -2.1213 - 248GLU CB 4123 13.975 3.018 12.571 -0.5531 -0.3498 -0.2288 - 248GLU HB1 4124 13.925 2.945 12.503 -1.6904 -0.7023 0.9847 - 248GLU HB2 4125 13.899 3.035 12.650 -1.3356 1.1246 -1.3046 - 248GLU CG 4126 14.023 3.134 12.483 -0.5868 -0.1827 -0.0322 - 248GLU HG1 4127 13.940 3.208 12.478 -2.3335 -2.0730 0.6918 - 248GLU HG2 4128 14.104 3.201 12.519 -2.0157 0.5423 1.8384 - 248GLU CD 4129 14.076 3.077 12.352 0.7603 -0.1250 0.4899 - 248GLU OE1 4130 14.130 3.160 12.274 0.3155 -0.0562 0.2518 - 248GLU OE2 4131 14.060 2.957 12.318 -0.5868 0.1563 0.1173 - 248GLU C 4132 14.131 3.048 12.743 -0.1166 -0.4785 0.2121 - 248GLU O 4133 14.235 3.114 12.739 -0.4370 0.0095 -0.1124 - 249GLU N 4134 14.058 3.052 12.856 -0.0026 0.1610 0.2616 - 249GLU HN 4135 13.975 2.997 12.863 0.3034 -0.1293 1.5623 - 249GLU CA 4136 14.089 3.141 12.963 0.0503 -0.1865 0.5400 - 249GLU HA 4137 14.125 3.230 12.913 1.0889 0.3221 2.1835 - 249GLU CB 4138 13.953 3.183 13.022 0.1736 -0.1470 0.7829 - 249GLU HB1 4139 13.965 3.205 13.130 -0.3163 -0.5737 0.9208 - 249GLU HB2 4140 13.882 3.098 13.027 0.9946 -0.9367 -0.7146 - 249GLU CG 4141 13.900 3.310 12.955 1.0286 -0.6066 -0.7684 - 249GLU HG1 4142 13.841 3.368 13.029 1.7175 0.2706 -0.9094 - 249GLU HG2 4143 13.985 3.376 12.927 0.6944 0.7163 1.3958 - 249GLU CD 4144 13.816 3.293 12.829 -0.1515 -0.2330 -0.0346 - 249GLU OE1 4145 13.867 3.308 12.714 0.2367 -0.0403 0.1583 - 249GLU OE2 4146 13.697 3.258 12.847 -0.2496 0.2694 0.2939 - 249GLU C 4147 14.198 3.095 13.053 0.4548 -0.1941 0.0592 - 249GLU O 4148 14.270 3.175 13.114 0.1740 0.0711 0.0285 - 250GLN N 4149 14.233 2.966 13.061 0.3380 -0.2725 -0.7715 - 250GLN HN 4150 14.181 2.892 13.018 2.8741 -2.3073 -0.3748 - 250GLN CA 4151 14.349 2.922 13.133 -0.0434 0.1057 0.0662 - 250GLN HA 4152 14.340 2.974 13.227 -0.5090 1.5715 -0.7855 - 250GLN CB 4153 14.351 2.768 13.145 0.4283 0.1130 0.0493 - 250GLN HB1 4154 14.348 2.732 13.040 0.3253 0.3063 -0.0191 - 250GLN HB2 4155 14.251 2.746 13.187 -0.1267 -0.1330 -1.3877 - 250GLN CG 4156 14.467 2.711 13.226 0.3804 0.2678 0.2357 - 250GLN HG1 4157 14.470 2.753 13.328 2.4880 0.6976 0.0166 - 250GLN HG2 4158 14.568 2.726 13.181 -0.4559 -2.6587 -2.6528 - 250GLN CD 4159 14.443 2.561 13.226 0.5474 0.2408 -0.0548 - 250GLN OE1 4160 14.452 2.489 13.126 0.2875 -0.1323 0.1874 - 250GLN NE2 4161 14.404 2.505 13.343 0.6037 -0.0158 -0.1579 - 250GLN HE21 4162 14.415 2.549 13.432 -0.1194 -0.4781 0.1605 - 250GLN HE22 4163 14.399 2.405 13.342 -2.5213 0.1229 1.6738 - 250GLN C 4164 14.481 2.963 13.078 -0.3173 0.6306 -0.2098 - 250GLN O 4165 14.576 2.987 13.153 -0.6229 -0.1598 0.4080 - 251LEU N 4166 14.493 2.969 12.945 -0.1729 -0.0613 -0.2382 - 251LEU HN 4167 14.422 2.940 12.880 -1.6017 -2.7541 2.5045 - 251LEU CA 4168 14.618 3.004 12.885 0.0948 -0.2097 0.2439 - 251LEU HA 4169 14.701 2.967 12.943 0.6049 -0.0138 -0.3582 - 251LEU CB 4170 14.622 2.948 12.742 -0.6964 -0.9155 0.4921 - 251LEU HB1 4171 14.681 3.004 12.667 -0.1439 1.3058 2.5945 - 251LEU HB2 4172 14.515 2.948 12.710 -0.2433 2.3839 -1.1643 - 251LEU CG 4173 14.683 2.807 12.736 -0.0142 -0.5972 0.0266 - 251LEU HG 4174 14.786 2.810 12.777 -0.4276 -1.9680 1.1918 - 251LEU CD1 4175 14.701 2.763 12.590 0.3850 0.1294 -0.1439 - 251LEU HD11 4176 14.795 2.806 12.549 -0.2684 1.1262 -0.5871 - 251LEU HD12 4177 14.620 2.796 12.522 0.4238 -0.4647 -0.4861 - 251LEU HD13 4178 14.711 2.653 12.576 2.3634 0.1908 0.6567 - 251LEU CD2 4179 14.601 2.701 12.812 -0.5128 -0.1847 0.0567 - 251LEU HD21 4180 14.608 2.718 12.922 -1.2032 1.0287 -0.0848 - 251LEU HD22 4181 14.640 2.600 12.789 0.9800 0.1551 1.0874 - 251LEU HD23 4182 14.494 2.711 12.783 -0.7712 1.2786 1.4781 - 251LEU C 4183 14.634 3.152 12.883 0.0647 -0.2089 0.1655 - 251LEU O 4184 14.746 3.203 12.882 0.3095 -0.7417 -0.8442 - 252GLU N 4185 14.524 3.227 12.902 0.1647 0.0815 -0.3900 - 252GLU HN 4186 14.441 3.190 12.943 -0.0965 -1.1517 -2.0653 - 252GLU CA 4187 14.529 3.369 12.918 -0.5009 0.0407 0.1823 - 252GLU HA 4188 14.594 3.411 12.843 1.1206 0.0150 1.5836 - 252GLU CB 4189 14.385 3.423 12.910 -0.1806 0.7881 -0.4223 - 252GLU HB1 4190 14.382 3.517 12.968 -0.8119 -0.7555 2.0421 - 252GLU HB2 4191 14.331 3.347 12.970 -1.3842 1.0013 -1.2291 - 252GLU CG 4192 14.340 3.458 12.768 -0.9350 0.1987 -0.3368 - 252GLU HG1 4193 14.419 3.536 12.775 -0.5920 0.1385 -3.1215 - 252GLU HG2 4194 14.319 3.350 12.749 -0.2453 0.2586 -1.4790 - 252GLU CD 4195 14.401 3.431 12.631 0.4786 0.2100 0.2915 - 252GLU OE1 4196 14.325 3.465 12.536 0.3502 -0.9051 -0.0076 - 252GLU OE2 4197 14.520 3.391 12.616 0.3278 -0.1448 0.0179 - 252GLU C 4198 14.607 3.413 13.037 -0.2856 -0.2404 0.1479 - 252GLU O 4199 14.692 3.502 13.023 -0.3952 -0.1672 -0.0315 - 253LYS N 4200 14.579 3.355 13.155 0.3782 -0.3293 0.2659 - 253LYS HN 4201 14.511 3.284 13.168 -0.7468 0.9727 1.5277 - 253LYS CA 4202 14.666 3.381 13.265 0.1998 0.2103 0.2912 - 253LYS HA 4203 14.671 3.488 13.278 -0.3726 0.0408 1.8932 - 253LYS CB 4204 14.606 3.327 13.396 0.3669 0.3746 0.4346 - 253LYS HB1 4205 14.669 3.327 13.487 2.1818 -1.6368 -0.8305 - 253LYS HB2 4206 14.536 3.403 13.439 -0.3043 0.1893 -0.3183 - 253LYS CG 4207 14.536 3.191 13.389 0.3845 0.3956 -0.1412 - 253LYS HG1 4208 14.428 3.187 13.415 1.1933 -0.8652 3.0160 - 253LYS HG2 4209 14.523 3.164 13.282 -2.3046 -0.6855 0.4417 - 253LYS CD 4210 14.595 3.077 13.472 0.1447 0.3198 -0.0792 - 253LYS HD1 4211 14.572 3.107 13.577 2.1890 -0.5742 0.6286 - 253LYS HD2 4212 14.542 2.981 13.455 1.5064 -0.2886 -0.9462 - 253LYS CE 4213 14.746 3.055 13.456 -0.0126 -0.7061 -0.0902 - 253LYS HE1 4214 14.793 3.155 13.464 -3.6588 0.9969 -0.0221 - 253LYS HE2 4215 14.772 3.003 13.361 -0.6783 1.6207 -1.5439 - 253LYS NZ 4216 14.794 2.983 13.576 0.3841 -0.1651 0.0758 - 253LYS HZ1 4217 14.776 3.037 13.662 1.2692 1.8199 -0.9812 - 253LYS HZ2 4218 14.896 2.961 13.571 0.1565 -1.4926 1.1694 - 253LYS HZ3 4219 14.746 2.891 13.589 0.4193 -0.1418 0.3582 - 253LYS C 4220 14.811 3.349 13.251 0.2010 0.0506 0.7210 - 253LYS O 4221 14.889 3.433 13.297 0.4468 0.2280 -0.0334 - 254ASN N 4222 14.862 3.246 13.182 -0.1142 0.2994 0.1160 - 254ASN HN 4223 14.802 3.178 13.139 0.2328 0.4416 -0.5973 - 254ASN CA 4224 14.999 3.234 13.143 0.0732 0.6107 0.6838 - 254ASN HA 4225 15.060 3.249 13.230 -2.6557 -0.5715 2.8112 - 254ASN CB 4226 15.036 3.090 13.101 0.0955 0.8363 -0.0688 - 254ASN HB1 4227 15.006 3.017 13.179 -1.3169 0.3731 -1.0290 - 254ASN HB2 4228 15.007 3.058 12.998 0.0507 0.9953 -0.1046 - 254ASN CG 4229 15.187 3.077 13.086 -0.0137 -0.4182 -0.0829 - 254ASN OD1 4230 15.228 3.022 12.984 -0.2891 -0.0671 -0.3866 - 254ASN ND2 4231 15.277 3.132 13.172 0.0901 -0.0555 -0.4325 - 254ASN HD21 4232 15.252 3.190 13.249 0.7128 2.3943 -2.0703 - 254ASN HD22 4233 15.369 3.124 13.134 0.2108 0.6867 -0.2926 - 254ASN C 4234 15.038 3.344 13.050 0.3988 -0.3777 -0.3629 - 254ASN O 4235 15.144 3.404 13.060 0.0994 0.0800 0.0383 - 255ARG N 4236 14.949 3.375 12.954 0.3087 0.3925 -0.0295 - 255ARG HN 4237 14.868 3.317 12.948 -1.3717 2.5666 1.4883 - 255ARG CA 4238 14.968 3.480 12.858 -0.1453 0.1709 -0.3527 - 255ARG HA 4239 15.062 3.461 12.809 -0.9351 -0.2698 -1.7064 - 255ARG CB 4240 14.860 3.479 12.748 -0.2283 -0.5511 -0.2688 - 255ARG HB1 4241 14.802 3.389 12.777 -0.5921 0.0648 0.9182 - 255ARG HB2 4242 14.778 3.554 12.758 0.4602 0.4355 -1.9001 - 255ARG CG 4243 14.920 3.465 12.608 -0.3492 -0.4497 -0.3243 - 255ARG HG1 4244 15.015 3.408 12.616 -0.1647 0.2486 2.6521 - 255ARG HG2 4245 14.852 3.402 12.547 -0.1972 -1.0320 0.1167 - 255ARG CD 4246 14.962 3.590 12.531 -0.4819 -0.1184 0.1291 - 255ARG HD1 4247 15.007 3.674 12.588 -2.5578 1.4172 -0.4957 - 255ARG HD2 4248 15.047 3.571 12.461 -2.1347 0.9466 -2.1933 - 255ARG NE 4249 14.846 3.643 12.454 -0.4738 -0.5012 -0.1379 - 255ARG HE 4250 14.760 3.665 12.500 -1.1545 -0.7986 -1.2487 - 255ARG CZ 4251 14.842 3.672 12.321 0.1216 0.0950 -0.0274 - 255ARG NH1 4252 14.720 3.707 12.270 0.2414 0.4608 -0.0424 - 255ARG HH11 4253 14.716 3.785 12.208 -0.2515 0.7372 0.3407 - 255ARG HH12 4254 14.651 3.686 12.340 0.8184 2.5069 1.1786 - 255ARG NH2 4255 14.946 3.705 12.238 -0.0375 -0.1200 -0.3131 - 255ARG HH21 4256 14.921 3.726 12.143 -2.7042 1.7121 0.7817 - 255ARG HH22 4257 15.037 3.672 12.263 0.0515 -1.5224 -2.3953 - 255ARG C 4258 14.976 3.623 12.897 -0.2058 -0.0261 0.3792 - 255ARG O 4259 15.051 3.698 12.834 -0.1523 -0.0572 0.4116 - 256VAL N 4260 14.896 3.673 12.994 -0.5495 0.1757 -0.0031 - 256VAL HN 4261 14.825 3.615 13.032 -2.5048 0.7935 -2.6528 - 256VAL CA 4262 14.887 3.811 13.027 -0.0221 0.2496 -0.1790 - 256VAL HA 4263 14.895 3.863 12.932 0.4054 -0.1847 -0.3812 - 256VAL CB 4264 14.765 3.858 13.100 -0.0108 0.1958 -0.1259 - 256VAL HB 4265 14.764 3.969 13.099 -1.4661 0.1877 -0.3594 - 256VAL CG1 4266 14.639 3.820 13.020 0.2018 -0.4042 -0.1773 - 256VAL HG11 4267 14.550 3.878 13.054 1.6010 0.2456 2.3552 - 256VAL HG12 4268 14.639 3.838 12.911 -0.0596 -0.8072 -0.2526 - 256VAL HG13 4269 14.612 3.712 13.028 -0.6163 -0.1755 0.2612 - 256VAL CG2 4270 14.763 3.830 13.251 0.3621 -0.1132 -0.1764 - 256VAL HG21 4271 14.671 3.871 13.299 0.8496 -0.3646 0.9784 - 256VAL HG22 4272 14.758 3.720 13.267 -0.4944 -0.0254 0.1975 - 256VAL HG23 4273 14.847 3.877 13.306 0.5631 0.4253 -0.9518 - 256VAL C 4274 15.004 3.858 13.107 0.2148 -0.0702 -0.3390 - 256VAL O 4275 15.048 3.973 13.096 0.0874 -0.0074 -0.1917 - 257VAL N 4276 15.074 3.771 13.181 0.0933 0.3203 0.2290 - 257VAL HN 4277 15.038 3.678 13.191 1.3778 -0.3077 -1.1039 - 257VAL CA 4278 15.200 3.794 13.245 0.2201 0.2489 0.0090 - 257VAL HA 4279 15.205 3.895 13.284 0.0885 -0.1506 1.0389 - 257VAL CB 4280 15.226 3.709 13.365 -0.4222 -0.1925 -0.1605 - 257VAL HB 4281 15.319 3.728 13.423 -1.1897 -1.2223 1.3824 - 257VAL CG1 4282 15.108 3.739 13.458 0.2743 0.7445 0.4245 - 257VAL HG11 4283 15.115 3.847 13.484 -0.3435 0.5108 1.6238 - 257VAL HG12 4284 15.114 3.685 13.555 -2.7563 -1.8244 -0.7817 - 257VAL HG13 4285 15.011 3.717 13.409 0.4851 -0.5372 0.5837 - 257VAL CG2 4286 15.216 3.560 13.330 -0.4622 -0.1637 -0.2793 - 257VAL HG21 4287 15.118 3.525 13.291 -0.9667 0.7910 0.1375 - 257VAL HG22 4288 15.238 3.497 13.419 0.3377 1.0506 0.3893 - 257VAL HG23 4289 15.296 3.545 13.254 -0.2875 -0.3887 -0.0535 - 257VAL C 4290 15.312 3.788 13.148 0.2586 -0.3519 0.1000 - 257VAL O 4291 15.421 3.839 13.175 0.1528 0.1416 -0.4126 - 258ALA N 4292 15.288 3.728 13.029 0.0589 -0.6020 0.2653 - 258ALA HN 4293 15.203 3.678 13.022 1.7365 -3.4137 0.0140 - 258ALA CA 4294 15.369 3.728 12.911 0.4063 -0.0389 0.5041 - 258ALA HA 4295 15.465 3.750 12.955 -1.6299 1.7515 4.0906 - 258ALA CB 4296 15.362 3.591 12.842 -0.1491 0.3167 -0.1543 - 258ALA HB1 4297 15.425 3.588 12.751 -2.5466 -2.2435 -1.7564 - 258ALA HB2 4298 15.264 3.545 12.815 0.4365 -0.5665 -0.7859 - 258ALA HB3 4299 15.405 3.514 12.910 0.7876 0.7701 -0.2405 - 258ALA C 4300 15.339 3.847 12.826 -0.5088 -0.5968 0.0304 - 258ALA O 4301 15.418 3.888 12.742 -0.3043 -0.6841 0.1764 - 259GLU N 4302 15.219 3.907 12.838 -0.4366 -0.3580 -0.4441 - 259GLU HN 4303 15.153 3.885 12.910 1.4758 0.7604 1.6571 - 259GLU CA 4304 15.187 4.032 12.778 0.5187 0.0077 -0.1926 - 259GLU HA 4305 15.236 4.027 12.682 -0.6965 0.5170 -0.8406 - 259GLU CB 4306 15.034 4.047 12.771 0.4634 -0.4645 0.1490 - 259GLU HB1 4307 14.989 4.023 12.870 1.1210 -1.7788 0.1317 - 259GLU HB2 4308 15.000 4.153 12.763 3.6786 0.3700 -2.8345 - 259GLU CG 4309 14.984 3.959 12.657 -0.3958 0.0422 0.1145 - 259GLU HG1 4310 14.987 3.849 12.670 -0.4513 -0.4241 -3.4964 - 259GLU HG2 4311 14.875 3.976 12.663 -0.6665 -2.4608 2.0204 - 259GLU CD 4312 15.057 3.980 12.525 -0.4913 -0.3703 -0.0020 - 259GLU OE1 4313 15.014 4.072 12.449 0.4062 -0.5104 -0.6793 - 259GLU OE2 4314 15.158 3.916 12.485 -0.5008 -0.0179 -0.5849 - 259GLU C 4315 15.246 4.151 12.846 0.0510 -0.0724 0.3560 - 259GLU O 4316 15.279 4.251 12.783 -0.3794 0.0534 0.3290 - 260LYS N 4317 15.277 4.143 12.977 -0.4018 -0.2708 0.4530 - 260LYS HN 4318 15.254 4.067 13.038 -2.2275 1.8062 2.3721 - 260LYS CA 4319 15.353 4.250 13.033 -0.3513 -0.1092 0.0826 - 260LYS HA 4320 15.299 4.338 13.002 -1.3318 -0.9900 -0.7020 - 260LYS CB 4321 15.360 4.249 13.187 -0.8427 -0.8792 0.1120 - 260LYS HB1 4322 15.442 4.181 13.218 -1.4289 -2.1285 -1.1317 - 260LYS HB2 4323 15.264 4.220 13.234 -1.3138 0.6609 0.0895 - 260LYS CG 4324 15.378 4.392 13.239 0.9125 -0.8943 -0.4240 - 260LYS HG1 4325 15.359 4.386 13.349 0.1269 1.0465 -0.4413 - 260LYS HG2 4326 15.289 4.452 13.209 0.8682 -2.6089 -3.7171 - 260LYS CD 4327 15.500 4.470 13.192 0.1525 0.5038 -0.0933 - 260LYS HD1 4328 15.583 4.398 13.173 -1.4492 -2.1502 2.9457 - 260LYS HD2 4329 15.540 4.525 13.280 -0.3468 0.0501 0.4194 - 260LYS CE 4330 15.468 4.566 13.077 -0.1538 -0.1245 -0.5279 - 260LYS HE1 4331 15.409 4.652 13.115 0.4354 1.7508 -3.7871 - 260LYS HE2 4332 15.411 4.501 13.007 -3.1532 1.1278 0.7278 - 260LYS NZ 4333 15.583 4.627 13.007 -0.2306 -0.0756 -0.5955 - 260LYS HZ1 4334 15.657 4.559 12.981 0.7663 1.2015 -1.0997 - 260LYS HZ2 4335 15.543 4.667 12.920 -1.9210 0.5065 0.4338 - 260LYS HZ3 4336 15.621 4.702 13.067 -0.7198 1.9452 -2.7968 - 260LYS C 4337 15.493 4.238 12.982 -0.1000 0.0462 0.7340 - 260LYS O 4338 15.553 4.334 12.936 0.1171 -0.3659 0.1570 - 261PHE N 4339 15.546 4.114 12.975 -0.4096 -0.0150 -0.4902 - 261PHE HN 4340 15.494 4.047 13.027 1.2152 -1.6843 -1.0275 - 261PHE CA 4341 15.665 4.079 12.904 0.0441 0.8160 -0.1658 - 261PHE HA 4342 15.745 4.144 12.935 1.1272 -1.5199 1.9375 - 261PHE CB 4343 15.704 3.935 12.944 -0.7722 0.5957 -0.1538 - 261PHE HB1 4344 15.615 3.870 12.951 -0.9884 0.9534 0.4162 - 261PHE HB2 4345 15.764 3.887 12.864 -2.0301 1.0245 -1.3562 - 261PHE CG 4346 15.784 3.936 13.070 -0.2645 -0.8906 -0.4630 - 261PHE CD1 4347 15.730 3.940 13.196 0.2875 -0.1138 -0.2436 - 261PHE HD1 4348 15.625 3.963 13.208 -0.6034 -4.2019 0.2354 - 261PHE CE1 4349 15.810 3.915 13.305 -0.1992 -0.5871 0.0141 - 261PHE HE1 4350 15.775 3.927 13.407 -1.0113 -0.9893 -0.2212 - 261PHE CZ 4351 15.944 3.889 13.295 -0.0933 0.0162 -0.1360 - 261PHE HZ 4352 16.007 3.880 13.383 -1.0514 1.8973 0.7471 - 261PHE CD2 4353 15.912 3.888 13.060 0.0673 -0.1156 0.0717 - 261PHE HD2 4354 15.953 3.849 12.968 1.1142 0.4933 0.2780 - 261PHE CE2 4355 15.995 3.871 13.168 0.3054 0.3893 -0.0253 - 261PHE HE2 4356 16.096 3.836 13.158 -0.2307 -1.0604 -0.4123 - 261PHE C 4357 15.669 4.102 12.757 -0.2574 -0.1430 -0.3251 - 261PHE O 4358 15.766 4.070 12.688 0.0073 -0.0871 0.0159 - 262ASN N 4359 15.569 4.162 12.690 -0.3271 -0.1396 -0.2283 - 262ASN HN 4360 15.492 4.192 12.747 -0.8945 0.2967 -1.2242 - 262ASN CA 4361 15.558 4.197 12.552 0.0026 -0.0368 -0.2240 - 262ASN HA 4362 15.661 4.209 12.523 0.0492 -0.2689 -0.1494 - 262ASN CB 4363 15.509 4.078 12.467 -0.2745 -0.0135 -0.0958 - 262ASN HB1 4364 15.557 3.986 12.507 -0.9498 -0.1353 0.4125 - 262ASN HB2 4365 15.401 4.063 12.489 -0.8733 0.1068 -2.8402 - 262ASN CG 4366 15.536 4.094 12.318 -0.0164 0.6693 0.0278 - 262ASN OD1 4367 15.454 4.123 12.232 -0.1066 0.1615 -0.0560 - 262ASN ND2 4368 15.666 4.066 12.288 -0.1139 0.5057 -0.2553 - 262ASN HD21 4369 15.714 4.025 12.366 0.6355 -1.3708 -1.7088 - 262ASN HD22 4370 15.707 4.072 12.197 -1.9025 4.8825 -0.7914 - 262ASN C 4371 15.497 4.328 12.516 -0.2021 -0.1436 -0.2550 - 262ASN O 4372 15.536 4.379 12.411 0.4539 0.1423 0.1405 - 263ASP N 4373 15.407 4.389 12.596 0.3558 0.1621 0.1429 - 263ASP HN 4374 15.388 4.346 12.684 -0.8575 -2.5993 -1.4577 - 263ASP CA 4375 15.343 4.514 12.573 0.1146 0.0664 0.2880 - 263ASP HA 4376 15.302 4.514 12.473 -2.9641 -0.6186 1.5494 - 263ASP CB 4377 15.226 4.528 12.671 -0.2962 0.0529 -0.2044 - 263ASP HB1 4378 15.208 4.637 12.690 0.1589 0.2334 -0.8007 - 263ASP HB2 4379 15.243 4.478 12.768 -1.6757 0.4559 0.2567 - 263ASP CG 4380 15.091 4.489 12.611 -0.4382 0.1436 0.0681 - 263ASP OD1 4381 15.073 4.509 12.488 -0.0358 0.8637 0.1267 - 263ASP OD2 4382 14.999 4.450 12.688 -0.4593 0.3195 0.1438 - 263ASP C 4383 15.434 4.632 12.570 0.0729 0.0921 0.0811 - 263ASP O 4384 15.515 4.658 12.659 0.8733 -0.4441 -0.4954 - 264ALA N 4385 15.426 4.705 12.457 -0.1258 0.2180 0.1715 - 264ALA HN 4386 15.364 4.672 12.385 -1.4657 -0.0688 1.4466 - 264ALA CA 4387 15.488 4.831 12.433 -0.5201 0.4163 0.1709 - 264ALA HA 4388 15.566 4.839 12.506 1.1284 1.7943 -1.7538 - 264ALA CB 4389 15.547 4.831 12.291 -0.9034 0.3017 0.0060 - 264ALA HB1 4390 15.487 4.813 12.200 -1.0177 -0.2311 0.1822 - 264ALA HB2 4391 15.611 4.740 12.292 -0.1291 0.8515 1.6180 - 264ALA HB3 4392 15.611 4.921 12.276 0.6678 -0.6652 0.9179 - 264ALA C 4393 15.398 4.949 12.445 -0.2682 0.6812 -0.4541 - 264ALA O 4394 15.452 5.059 12.461 0.6436 0.1858 -0.1455 - 265THR N 4395 15.265 4.930 12.452 -0.1477 0.0346 -0.0577 - 265THR HN 4396 15.220 4.850 12.414 -0.3893 -0.5680 1.4486 - 265THR CA 4397 15.186 5.025 12.524 0.1440 -0.1978 0.5692 - 265THR HA 4398 15.217 5.120 12.482 -1.5819 0.1135 0.0156 - 265THR CB 4399 15.040 5.007 12.499 0.0838 0.3067 0.5725 - 265THR HB 4400 14.980 5.058 12.577 -0.6661 0.2857 0.0149 - 265THR OG1 4401 15.004 4.869 12.497 -0.1896 0.3788 0.4885 - 265THR HG1 4402 15.053 4.830 12.570 0.5427 1.5241 0.6065 - 265THR CG2 4403 14.988 5.061 12.365 0.6828 -1.0031 -0.1880 - 265THR HG21 4404 15.011 5.169 12.354 -0.9053 -0.8784 -2.5531 - 265THR HG22 4405 14.877 5.058 12.365 0.6635 -0.2597 1.0288 - 265THR HG23 4406 15.019 5.008 12.272 0.6768 0.3141 -0.9427 - 265THR C 4407 15.210 5.009 12.671 -1.2009 -0.4414 0.7808 - 265THR O 4408 15.246 4.900 12.714 -0.0142 -0.1281 0.5826 - 266ARG N 4409 15.206 5.118 12.749 0.2493 -0.0710 0.3359 - 266ARG HN 4410 15.173 5.201 12.706 2.7521 1.5967 1.5671 - 266ARG CA 4411 15.282 5.141 12.868 0.1346 -0.0289 0.4005 - 266ARG HA 4412 15.369 5.078 12.867 0.7799 0.8855 -0.7300 - 266ARG CB 4413 15.340 5.283 12.864 0.5697 -0.1973 0.5541 - 266ARG HB1 4414 15.400 5.307 12.955 0.8808 0.7142 0.1140 - 266ARG HB2 4415 15.259 5.359 12.866 3.1652 2.6372 0.4754 - 266ARG CG 4416 15.434 5.292 12.743 -0.8299 0.9016 -0.4589 - 266ARG HG1 4417 15.483 5.197 12.713 -0.6921 -0.5271 4.1147 - 266ARG HG2 4418 15.375 5.310 12.651 -2.0096 -3.9566 -0.6542 - 266ARG CD 4419 15.535 5.406 12.758 -0.0961 0.1748 0.0845 - 266ARG HD1 4420 15.589 5.408 12.661 -1.2734 1.1233 -0.5435 - 266ARG HD2 4421 15.487 5.502 12.788 1.5543 0.5043 1.7344 - 266ARG NE 4422 15.628 5.375 12.871 -0.2337 -0.1132 0.1296 - 266ARG HE 4423 15.667 5.283 12.866 0.9863 0.4067 0.1378 - 266ARG CZ 4424 15.652 5.453 12.980 0.4461 0.3488 -0.3478 - 266ARG NH1 4425 15.735 5.400 13.074 0.1754 -0.0907 -0.3541 - 266ARG HH11 4426 15.759 5.447 13.159 -1.2645 -0.6171 0.3301 - 266ARG HH12 4427 15.790 5.320 13.048 0.9726 0.5235 -0.5755 - 266ARG NH2 4428 15.580 5.562 13.020 0.2491 -0.1233 0.5864 - 266ARG HH21 4429 15.481 5.555 13.012 -0.0810 -0.0641 4.3077 - 266ARG HH22 4430 15.594 5.608 13.108 -0.8155 0.5329 0.4032 - 266ARG C 4431 15.212 5.117 12.998 -0.7314 0.1349 -0.0424 - 266ARG O 4432 15.156 5.009 13.015 0.4092 -0.4351 0.1397 - 267SER N 4433 15.211 5.214 13.091 -0.2277 0.1869 -0.0885 - 267SER HN 4434 15.259 5.302 13.090 0.3586 -0.1252 0.3977 - 267SER CA 4435 15.174 5.185 13.226 -0.7146 0.0151 -0.2563 - 267SER HA 4436 15.215 5.092 13.262 0.1013 0.7222 0.6968 - 267SER CB 4437 15.232 5.296 13.317 -0.5726 -0.1540 -0.1341 - 267SER HB1 4438 15.156 5.344 13.382 -1.2860 -0.5084 -0.6915 - 267SER HB2 4439 15.283 5.375 13.258 -0.9245 0.1518 -0.0322 - 267SER OG 4440 15.338 5.252 13.401 -0.4704 0.0647 -0.1450 - 267SER HG1 4441 15.384 5.333 13.424 2.3783 -1.6656 0.3234 - 267SER C 4442 15.030 5.178 13.264 -0.6715 0.4314 -0.0402 - 267SER O 4443 14.989 5.123 13.366 -0.6264 -0.6070 -0.5924 - 268SER N 4444 14.943 5.213 13.168 -0.4485 0.3942 -0.2545 - 268SER HN 4445 14.987 5.259 13.092 2.3114 -1.6650 0.0947 - 268SER CA 4446 14.802 5.194 13.186 -0.2731 -0.1512 0.5866 - 268SER HA 4447 14.772 5.177 13.289 5.8939 -2.2095 2.0895 - 268SER CB 4448 14.709 5.300 13.125 0.0349 -0.5974 -0.6456 - 268SER HB1 4449 14.713 5.300 13.014 1.2727 0.2026 -0.5971 - 268SER HB2 4450 14.748 5.392 13.174 0.7218 -0.7309 -0.9572 - 268SER OG 4451 14.575 5.270 13.160 0.0575 -0.0668 -0.0815 - 268SER HG1 4452 14.571 5.175 13.170 -1.2351 -0.0891 -0.7655 - 268SER C 4453 14.765 5.067 13.117 0.1113 0.4301 -0.6951 - 268SER O 4454 14.652 5.019 13.124 0.4977 -0.5572 -1.2347 - 269LYS N 4455 14.854 5.014 13.032 0.3539 0.6274 -0.5547 - 269LYS HN 4456 14.942 5.056 13.011 1.3658 -1.6847 -0.9357 - 269LYS CA 4457 14.834 4.889 12.965 0.0113 0.1249 0.4795 - 269LYS HA 4458 14.729 4.882 12.944 -0.0907 0.3899 0.9283 - 269LYS CB 4459 14.915 4.878 12.835 0.3251 0.0348 0.6760 - 269LYS HB1 4460 15.025 4.872 12.849 0.3090 -2.3235 -0.0419 - 269LYS HB2 4461 14.894 4.973 12.782 0.2269 0.0414 0.7328 - 269LYS CG 4462 14.878 4.751 12.757 0.0101 0.3190 0.3541 - 269LYS HG1 4463 14.894 4.659 12.819 -2.8132 -0.4590 -0.0711 - 269LYS HG2 4464 14.944 4.725 12.671 -1.4383 0.5402 -0.8153 - 269LYS CD 4465 14.738 4.775 12.702 -0.0465 0.1080 0.4213 - 269LYS HD1 4466 14.750 4.772 12.592 1.0329 1.5595 0.4999 - 269LYS HD2 4467 14.700 4.877 12.727 0.2011 0.4850 -0.7239 - 269LYS CE 4468 14.638 4.670 12.750 -0.0130 -0.0349 0.1931 - 269LYS HE1 4469 14.534 4.689 12.715 0.1795 -0.5629 -0.6673 - 269LYS HE2 4470 14.635 4.656 12.860 -1.6646 -0.7282 0.0695 - 269LYS NZ 4471 14.677 4.541 12.689 -0.5950 -0.2008 0.1702 - 269LYS HZ1 4472 14.769 4.508 12.726 -0.0370 1.3407 0.1563 - 269LYS HZ2 4473 14.611 4.465 12.715 -1.4175 0.4437 -0.0273 - 269LYS HZ3 4474 14.685 4.551 12.586 -3.8318 0.6311 -0.0000 - 269LYS C 4475 14.870 4.778 13.057 -0.2784 -0.1026 0.3156 - 269LYS O 4476 14.799 4.677 13.058 -0.5951 0.1199 -0.1088 - 270VAL N 4477 14.970 4.787 13.147 -0.4773 0.2574 0.5047 - 270VAL HN 4478 15.016 4.875 13.155 0.4478 -0.1285 -0.5763 - 270VAL CA 4479 14.997 4.688 13.246 -0.1036 -0.0185 0.1112 - 270VAL HA 4480 15.005 4.602 13.182 2.1549 1.1030 -1.1089 - 270VAL CB 4481 15.130 4.707 13.312 -0.3262 0.3388 0.4418 - 270VAL HB 4482 15.208 4.711 13.233 -2.0889 0.4796 -1.3045 - 270VAL CG1 4483 15.164 4.588 13.403 -0.5073 -0.0141 0.0573 - 270VAL HG11 4484 15.273 4.593 13.423 -0.5198 -0.7233 0.2934 - 270VAL HG12 4485 15.107 4.594 13.499 -2.1313 0.9130 -0.9530 - 270VAL HG13 4486 15.129 4.492 13.360 0.2187 -0.6641 0.9085 - 270VAL CG2 4487 15.143 4.842 13.386 0.0994 0.5584 -0.0195 - 270VAL HG21 4488 15.250 4.859 13.409 1.2748 -1.9471 -3.5668 - 270VAL HG22 4489 15.103 4.926 13.326 -0.7221 -1.0259 -1.7230 - 270VAL HG23 4490 15.100 4.826 13.487 2.0859 2.6513 1.1434 - 270VAL C 4491 14.888 4.676 13.348 -0.2086 -0.2832 -0.0217 - 270VAL O 4492 14.855 4.564 13.385 0.3775 -0.3604 0.2583 - 271GLN N 4493 14.820 4.785 13.389 -0.4439 -0.5553 0.3205 - 271GLN HN 4494 14.864 4.874 13.381 -1.4394 -0.0987 -0.0496 - 271GLN CA 4495 14.704 4.772 13.471 -0.4479 0.0480 0.3985 - 271GLN HA 4496 14.724 4.707 13.555 3.5471 -0.6154 -1.0494 - 271GLN CB 4497 14.670 4.915 13.515 -0.5484 0.3986 -0.8300 - 271GLN HB1 4498 14.579 4.899 13.577 -0.1155 -1.3514 -0.6678 - 271GLN HB2 4499 14.652 4.976 13.424 0.5819 0.4966 -0.9841 - 271GLN CG 4500 14.775 4.981 13.605 -0.6032 -0.0185 -0.4446 - 271GLN HG1 4501 14.744 5.074 13.658 -1.1056 -0.1434 -0.5198 - 271GLN HG2 4502 14.858 5.000 13.534 0.5812 -0.7185 0.7684 - 271GLN CD 4503 14.825 4.892 13.718 -0.4107 -0.1794 -0.6612 - 271GLN OE1 4504 14.935 4.837 13.716 -0.2649 0.0988 -0.2680 - 271GLN NE2 4505 14.735 4.873 13.818 0.2580 0.2090 0.0168 - 271GLN HE21 4506 14.774 4.854 13.908 -0.0469 -1.9974 -0.2890 - 271GLN HE22 4507 14.638 4.896 13.809 0.8095 2.8799 1.2346 - 271GLN C 4508 14.583 4.708 13.414 -0.3180 0.0148 0.1246 - 271GLN O 4509 14.526 4.615 13.470 -0.0707 -0.0758 0.2123 - 272GLU N 4510 14.550 4.750 13.290 -0.0046 0.5004 0.2047 - 272GLU HN 4511 14.584 4.832 13.245 2.5966 -1.6749 -1.8216 - 272GLU CA 4512 14.445 4.684 13.218 0.2167 0.2970 0.0775 - 272GLU HA 4513 14.353 4.693 13.273 -0.6676 0.9182 -1.4844 - 272GLU CB 4514 14.406 4.757 13.088 -0.2143 -0.2768 -0.1190 - 272GLU HB1 4515 14.386 4.855 13.135 0.0403 -0.9567 1.4391 - 272GLU HB2 4516 14.494 4.760 13.020 0.4074 3.5083 0.8539 - 272GLU CG 4517 14.281 4.692 13.029 -0.0011 -0.5215 -0.2889 - 272GLU HG1 4518 14.210 4.686 13.114 1.1008 4.1598 0.9685 - 272GLU HG2 4519 14.306 4.592 12.987 1.4907 -0.5026 0.5482 - 272GLU CD 4520 14.224 4.785 12.923 -0.7269 -0.8755 -0.2106 - 272GLU OE1 4521 14.271 4.780 12.806 -0.1220 -0.1583 -0.0045 - 272GLU OE2 4522 14.148 4.879 12.959 0.8787 0.2133 0.3350 - 272GLU C 4523 14.462 4.538 13.196 -0.0445 0.3557 -0.5064 - 272GLU O 4524 14.372 4.456 13.214 0.6306 -0.2579 0.1290 - 273ASN N 4525 14.585 4.489 13.168 0.0561 0.2460 0.1317 - 273ASN HN 4526 14.664 4.548 13.155 0.4279 -0.4956 -1.0247 - 273ASN CA 4527 14.617 4.350 13.176 -0.1664 0.1729 -0.1601 - 273ASN HA 4528 14.552 4.294 13.111 0.3640 0.5450 -1.0200 - 273ASN CB 4529 14.762 4.322 13.132 -0.1157 -0.1941 0.2021 - 273ASN HB1 4530 14.828 4.402 13.172 0.1989 -0.7189 0.7454 - 273ASN HB2 4531 14.797 4.220 13.161 -1.5082 -0.7845 -0.1485 - 273ASN CG 4532 14.774 4.333 12.980 0.1170 0.7556 0.3002 - 273ASN OD1 4533 14.687 4.375 12.905 -0.5965 -0.1373 0.6211 - 273ASN ND2 4534 14.898 4.315 12.929 -0.2399 -0.9475 0.0391 - 273ASN HD21 4535 14.967 4.264 12.982 0.1683 1.4487 1.7804 - 273ASN HD22 4536 14.921 4.351 12.838 -0.3301 0.0740 0.4296 - 273ASN C 4537 14.601 4.284 13.309 -0.8255 0.2717 -0.2036 - 273ASN O 4538 14.552 4.171 13.321 -0.1191 -0.0155 0.0104 - 274ILE N 4539 14.647 4.351 13.415 0.3329 -0.1504 -0.4409 - 274ILE HN 4540 14.701 4.434 13.403 -2.0635 1.6077 0.9965 - 274ILE CA 4541 14.658 4.302 13.549 -0.2681 0.4499 -0.1639 - 274ILE HA 4542 14.705 4.206 13.531 -1.0259 -0.0640 0.6205 - 274ILE CB 4543 14.745 4.393 13.632 0.2274 0.1062 -0.3127 - 274ILE HB 4544 14.805 4.453 13.560 -0.3812 0.8191 -0.2225 - 274ILE CG2 4545 14.667 4.495 13.716 -0.1494 -0.0196 -0.5107 - 274ILE HG21 4546 14.733 4.573 13.759 1.5310 -1.4505 -0.4569 - 274ILE HG22 4547 14.626 4.446 13.807 -0.3371 0.9560 -0.0662 - 274ILE HG23 4548 14.585 4.542 13.659 0.5289 3.3330 1.2610 - 274ILE CG1 4549 14.846 4.314 13.717 -0.1011 0.1894 0.1746 - 274ILE HG11 4550 14.783 4.255 13.786 0.4797 1.6023 1.9286 - 274ILE HG12 4551 14.899 4.389 13.780 -0.6668 1.4431 -0.8395 - 274ILE CD 4552 14.952 4.241 13.634 0.0236 0.2626 0.2760 - 274ILE HD1 4553 15.018 4.175 13.695 -0.5000 0.2378 0.8155 - 274ILE HD2 4554 14.904 4.169 13.565 -1.0412 1.4758 -0.2590 - 274ILE HD3 4555 15.022 4.311 13.583 0.9690 -0.0022 1.1975 - 274ILE C 4556 14.526 4.280 13.614 0.1487 0.2431 0.6352 - 274ILE O 4557 14.490 4.176 13.669 -0.0965 -0.3663 -0.6561 - 275LYS N 4558 14.428 4.369 13.590 -0.0191 -0.1121 0.0165 - 275LYS HN 4559 14.449 4.451 13.538 -0.9970 0.7467 0.9770 - 275LYS CA 4560 14.293 4.343 13.632 -0.1017 0.4738 0.1258 - 275LYS HA 4561 14.288 4.327 13.738 -0.7830 2.1494 0.3462 - 275LYS CB 4562 14.190 4.454 13.603 -0.0019 0.5121 -0.0744 - 275LYS HB1 4563 14.086 4.416 13.617 0.6884 -1.7828 -1.0870 - 275LYS HB2 4564 14.195 4.460 13.493 1.2636 1.5803 0.0334 - 275LYS CG 4565 14.208 4.592 13.666 -0.0135 0.1942 0.6389 - 275LYS HG1 4566 14.309 4.602 13.711 0.1655 0.4016 0.1855 - 275LYS HG2 4567 14.131 4.620 13.740 1.2577 1.7512 1.3847 - 275LYS CD 4568 14.208 4.686 13.545 -0.6254 -0.4426 0.1475 - 275LYS HD1 4569 14.112 4.691 13.490 -1.0621 1.1291 1.0757 - 275LYS HD2 4570 14.287 4.661 13.470 -1.7083 -0.1077 -1.1198 - 275LYS CE 4571 14.234 4.831 13.585 -0.2383 -0.4850 0.0486 - 275LYS HE1 4572 14.294 4.822 13.678 0.4222 -0.9759 -0.4302 - 275LYS HE2 4573 14.291 4.889 13.509 0.6539 -0.3131 0.8430 - 275LYS NZ 4574 14.110 4.901 13.623 0.0342 -0.2972 0.5665 - 275LYS HZ1 4575 14.082 4.871 13.719 -0.0943 -0.3435 0.5181 - 275LYS HZ2 4576 14.028 4.892 13.559 -1.0869 -0.6615 2.0289 - 275LYS HZ3 4577 14.125 5.003 13.639 -1.6424 0.1010 -0.2458 - 275LYS C 4578 14.230 4.221 13.574 -0.4777 0.8845 -0.3165 - 275LYS O 4579 14.159 4.141 13.634 0.5408 0.6448 0.5546 - 276GLU N 4580 14.258 4.204 13.444 -0.1632 0.4811 -0.1997 - 276GLU HN 4581 14.294 4.281 13.391 2.3558 -1.0488 -0.7589 - 276GLU CA 4582 14.227 4.086 13.370 0.1669 0.0681 0.3271 - 276GLU HA 4583 14.134 4.052 13.411 0.5818 0.3390 1.4871 - 276GLU CB 4584 14.204 4.123 13.223 0.0698 -0.6206 0.1603 - 276GLU HB1 4585 14.290 4.187 13.195 0.2844 -1.5614 -1.3594 - 276GLU HB2 4586 14.216 4.035 13.156 0.1944 0.7733 -1.6567 - 276GLU CG 4587 14.065 4.185 13.200 0.3345 -0.1813 -0.2165 - 276GLU HG1 4588 14.066 4.252 13.111 -0.2888 0.2882 0.1405 - 276GLU HG2 4589 14.030 4.248 13.284 -2.3295 -1.1362 -0.6090 - 276GLU CD 4590 13.961 4.079 13.165 -0.1726 0.2683 -0.0516 - 276GLU OE1 4591 13.944 3.976 13.234 0.5796 0.2199 0.0666 - 276GLU OE2 4592 13.903 4.103 13.055 -0.2802 0.2961 0.0149 - 276GLU C 4593 14.327 3.975 13.382 0.2861 0.1802 0.3671 - 276GLU O 4594 14.318 3.878 13.307 0.7860 0.3530 0.0825 - 277LYS N 4595 14.424 3.984 13.474 0.3656 -0.3780 0.3354 - 277LYS HN 4596 14.454 4.074 13.503 -0.2503 -0.5007 1.3689 - 277LYS CA 4597 14.478 3.861 13.525 0.6537 -0.3624 0.0561 - 277LYS HA 4598 14.474 3.785 13.448 -3.4670 -1.1606 1.0126 - 277LYS CB 4599 14.622 3.870 13.577 0.5904 0.5551 0.0918 - 277LYS HB1 4600 14.673 3.927 13.497 -0.9652 1.2360 -0.4099 - 277LYS HB2 4601 14.626 3.932 13.670 -0.0925 1.1126 -0.2548 - 277LYS CG 4602 14.684 3.730 13.588 0.2153 0.3520 -0.4485 - 277LYS HG1 4603 14.752 3.714 13.502 0.9760 -0.3268 0.2858 - 277LYS HG2 4604 14.603 3.654 13.580 -0.2402 0.6869 0.9418 - 277LYS CD 4605 14.770 3.705 13.712 -0.0773 0.2262 -0.2638 - 277LYS HD1 4606 14.799 3.598 13.717 1.5523 0.6206 -1.2773 - 277LYS HD2 4607 14.868 3.756 13.719 -0.0443 0.0203 0.7199 - 277LYS CE 4608 14.707 3.728 13.849 0.0565 0.1046 -0.1852 - 277LYS HE1 4609 14.783 3.705 13.927 -0.8260 -2.0251 0.0457 - 277LYS HE2 4610 14.693 3.837 13.867 0.0402 -0.1710 1.5281 - 277LYS NZ 4611 14.583 3.652 13.874 0.3766 -0.2511 0.3704 - 277LYS HZ1 4612 14.542 3.692 13.961 -2.2588 -0.7021 -0.6434 - 277LYS HZ2 4613 14.514 3.660 13.797 1.9308 -0.8860 -1.0605 - 277LYS HZ3 4614 14.608 3.553 13.894 -0.3891 -0.3332 0.9916 - 277LYS C 4615 14.385 3.816 13.632 0.2663 -0.2510 -0.2449 - 277LYS O 4616 14.380 3.695 13.657 0.2132 -0.1268 0.3559 - 278GLU N 4617 14.322 3.908 13.707 0.5494 -0.0766 -0.2154 - 278GLU HN 4618 14.321 3.998 13.664 0.8673 0.5356 1.0405 - 278GLU CA 4619 14.268 3.876 13.835 0.3921 0.2489 -0.1968 - 278GLU HA 4620 14.331 3.797 13.875 0.8166 0.2799 -0.7982 - 278GLU CB 4621 14.273 3.995 13.932 0.1912 -0.0778 0.2170 - 278GLU HB1 4622 14.188 4.066 13.917 -1.0771 -1.1996 1.9653 - 278GLU HB2 4623 14.365 4.049 13.901 -0.1692 0.0352 -0.6518 - 278GLU CG 4624 14.284 3.948 14.077 0.0893 -0.2403 0.1706 - 278GLU HG1 4625 14.182 3.931 14.117 0.6098 0.5837 1.8692 - 278GLU HG2 4626 14.331 4.028 14.138 0.3961 1.5320 -2.3745 - 278GLU CD 4627 14.370 3.825 14.103 0.0477 -0.1930 0.5446 - 278GLU OE1 4628 14.487 3.810 14.058 -0.3495 -0.4096 -0.4133 - 278GLU OE2 4629 14.308 3.729 14.156 -0.3982 0.0766 0.5065 - 278GLU C 4630 14.135 3.810 13.829 0.2345 0.5272 0.2944 - 278GLU O 4631 14.119 3.695 13.871 0.4365 0.1884 -0.5760 - 279ARG N 4632 14.036 3.872 13.761 0.2023 -0.2458 -0.3791 - 279ARG HN 4633 14.054 3.957 13.712 0.8127 -0.3766 -0.3812 - 279ARG CA 4634 13.906 3.818 13.740 -0.1567 0.3349 0.3308 - 279ARG HA 4635 13.885 3.766 13.832 -3.1399 0.1211 -0.4551 - 279ARG CB 4636 13.793 3.918 13.711 -0.5174 -0.2157 -0.1631 - 279ARG HB1 4637 13.846 4.000 13.658 -2.8946 0.2366 -1.8515 - 279ARG HB2 4638 13.711 3.873 13.651 -1.2736 0.5261 0.3125 - 279ARG CG 4639 13.728 3.970 13.840 0.0139 0.2523 -0.0832 - 279ARG HG1 4640 13.652 4.045 13.812 -1.4924 -1.4749 -0.6152 - 279ARG HG2 4641 13.806 4.022 13.900 -1.2148 2.8010 -0.6846 - 279ARG CD 4642 13.664 3.860 13.926 -0.2196 0.1907 -0.3342 - 279ARG HD1 4643 13.560 3.849 13.887 0.1327 -1.5520 -0.7578 - 279ARG HD2 4644 13.714 3.764 13.905 2.6700 1.8441 -1.0681 - 279ARG NE 4645 13.668 3.874 14.074 -0.3355 -0.3136 -0.2841 - 279ARG HE 4646 13.595 3.928 14.115 -1.2084 -1.6228 -0.1297 - 279ARG CZ 4647 13.727 3.786 14.160 -0.6509 -0.0123 0.2463 - 279ARG NH1 4648 13.841 3.713 14.145 -1.0922 -0.7280 0.2905 - 279ARG HH11 4649 13.914 3.751 14.087 -2.3252 1.4670 0.1925 - 279ARG HH12 4650 13.874 3.665 14.226 0.0262 1.0989 0.9102 - 279ARG NH2 4651 13.690 3.785 14.291 -0.4237 0.4147 0.3141 - 279ARG HH21 4652 13.624 3.858 14.310 -0.2264 0.6899 -0.0713 - 279ARG HH22 4653 13.745 3.742 14.363 0.5344 1.3314 0.1255 - 279ARG C 4654 13.904 3.695 13.655 0.5695 0.3498 0.2932 - 279ARG O 4655 13.831 3.601 13.685 0.2854 0.5646 0.2699 - 280LEU N 4656 13.997 3.700 13.557 0.4758 0.0797 0.1985 - 280LEU HN 4657 14.052 3.780 13.534 1.1748 -0.4971 -0.1438 - 280LEU CA 4658 14.033 3.587 13.477 0.4804 0.0954 0.1755 - 280LEU HA 4659 13.937 3.554 13.438 0.6271 -0.4440 0.2742 - 280LEU CB 4660 14.145 3.636 13.385 0.3356 0.5501 0.2466 - 280LEU HB1 4661 14.238 3.669 13.435 1.3243 1.1452 -1.9367 - 280LEU HB2 4662 14.106 3.735 13.352 4.0231 1.3286 -1.9705 - 280LEU CG 4663 14.181 3.547 13.264 -0.0640 0.4720 0.1854 - 280LEU HG 4664 14.211 3.621 13.186 -1.6227 0.8457 -0.0716 - 280LEU CD1 4665 14.306 3.467 13.302 -0.5079 -0.7681 -0.9482 - 280LEU HD11 4666 14.377 3.544 13.339 -1.2985 -0.1101 -0.7907 - 280LEU HD12 4667 14.285 3.394 13.384 1.0153 0.9471 0.9752 - 280LEU HD13 4668 14.347 3.408 13.218 0.0327 -1.7820 0.0169 - 280LEU CD2 4669 14.068 3.451 13.222 0.0361 0.6219 -0.4256 - 280LEU HD21 4670 14.099 3.395 13.132 0.8246 -1.3918 1.0994 - 280LEU HD22 4671 13.973 3.505 13.203 -1.1131 -0.7572 1.4410 - 280LEU HD23 4672 14.047 3.375 13.300 0.7286 1.2541 0.3758 - 280LEU C 4673 14.069 3.466 13.556 -0.1193 0.2070 0.6232 - 280LEU O 4674 14.020 3.358 13.524 -0.0778 0.6711 -1.0388 - 281LYS N 4675 14.152 3.479 13.661 0.3299 -0.1975 0.3222 - 281LYS HN 4676 14.195 3.568 13.674 2.2603 -1.3053 1.4626 - 281LYS CA 4677 14.191 3.368 13.742 0.4313 -0.6607 -0.3698 - 281LYS HA 4678 14.226 3.294 13.671 -1.0314 0.9652 -2.8232 - 281LYS CB 4679 14.307 3.387 13.841 0.0105 0.2798 -0.0584 - 281LYS HB1 4680 14.284 3.468 13.914 -0.0519 1.2637 -1.1741 - 281LYS HB2 4681 14.384 3.434 13.776 0.0662 -0.6101 -0.6405 - 281LYS CG 4682 14.359 3.259 13.905 0.1278 0.2200 -0.2769 - 281LYS HG1 4683 14.346 3.167 13.845 1.7663 0.3990 -0.9117 - 281LYS HG2 4684 14.469 3.272 13.910 0.3403 -1.5241 -0.3177 - 281LYS CD 4685 14.303 3.233 14.045 0.0423 -0.3545 -0.4148 - 281LYS HD1 4686 14.368 3.274 14.125 -0.8392 -1.3226 0.8114 - 281LYS HD2 4687 14.207 3.288 14.051 0.5839 0.4938 0.7917 - 281LYS CE 4688 14.264 3.091 14.088 0.1583 -0.4188 -0.5119 - 281LYS HE1 4689 14.187 3.090 14.168 1.2943 1.7428 0.6401 - 281LYS HE2 4690 14.219 3.025 14.012 -0.6766 -0.7788 0.2936 - 281LYS NZ 4691 14.380 3.015 14.141 -0.1612 -0.3536 0.2911 - 281LYS HZ1 4692 14.403 3.036 14.240 0.7554 2.4671 -0.5190 - 281LYS HZ2 4693 14.462 3.024 14.078 -1.2061 1.3387 -0.8254 - 281LYS HZ3 4694 14.356 2.913 14.141 0.6456 -0.5472 -1.8687 - 281LYS C 4695 14.082 3.299 13.816 -0.0039 0.0487 -0.3361 - 281LYS O 4696 14.078 3.177 13.828 0.4939 0.0606 -0.0361 - 282GLU N 4697 13.983 3.373 13.869 -0.1655 -0.2345 -0.2467 - 282GLU HN 4698 13.995 3.472 13.874 -1.3263 -0.1681 1.2596 - 282GLU CA 4699 13.865 3.315 13.924 -0.1837 -0.0013 -0.0200 - 282GLU HA 4700 13.896 3.231 13.984 3.0941 -0.1606 -1.9209 - 282GLU CB 4701 13.789 3.412 14.016 -0.3640 0.6903 -0.9029 - 282GLU HB1 4702 13.740 3.484 13.947 0.1628 -1.1973 -3.2267 - 282GLU HB2 4703 13.873 3.462 14.068 0.4388 -0.5295 -1.0346 - 282GLU CG 4704 13.686 3.344 14.106 0.4106 0.4218 -0.2214 - 282GLU HG1 4705 13.602 3.297 14.051 -0.4849 1.3106 0.3915 - 282GLU HG2 4706 13.641 3.401 14.190 -0.0984 -2.0586 1.1968 - 282GLU CD 4707 13.747 3.227 14.182 -0.3190 0.0622 -0.1970 - 282GLU OE1 4708 13.847 3.250 14.255 -0.3272 -0.1628 -0.1021 - 282GLU OE2 4709 13.708 3.109 14.158 0.4941 -0.1956 -0.2533 - 282GLU C 4710 13.776 3.259 13.818 0.0624 -0.4549 0.0070 - 282GLU O 4711 13.737 3.144 13.837 -0.4201 -0.3446 -0.3089 - 283GLU N 4712 13.755 3.320 13.700 0.1364 -0.6818 -0.1288 - 283GLU HN 4713 13.806 3.404 13.682 1.2435 -1.0899 1.1642 - 283GLU CA 4714 13.682 3.271 13.587 -0.1945 -0.1193 -0.1578 - 283GLU HA 4715 13.577 3.279 13.610 -0.2979 -2.0749 0.0854 - 283GLU CB 4716 13.696 3.365 13.467 0.4319 -0.2310 -0.1741 - 283GLU HB1 4717 13.798 3.407 13.453 1.3702 -1.8023 2.0843 - 283GLU HB2 4718 13.677 3.306 13.375 -1.2876 -0.4719 0.3321 - 283GLU CG 4719 13.592 3.477 13.459 0.7723 0.0883 -0.1179 - 283GLU HG1 4720 13.618 3.558 13.531 -3.5141 -0.2470 1.8033 - 283GLU HG2 4721 13.491 3.437 13.480 0.5857 0.3123 -0.5795 - 283GLU CD 4722 13.590 3.533 13.317 0.4522 -0.6441 -0.4001 - 283GLU OE1 4723 13.531 3.461 13.232 -0.8107 -0.0998 0.0070 - 283GLU OE2 4724 13.655 3.635 13.283 -0.5398 -0.0381 -0.4952 - 283GLU C 4725 13.705 3.129 13.546 -0.1545 -0.1892 0.1005 - 283GLU O 4726 13.612 3.048 13.539 0.0315 -0.4130 0.2235 - 284ILE N 4727 13.833 3.095 13.524 -0.2948 -0.4034 -0.4028 - 284ILE HN 4728 13.902 3.162 13.549 -0.4796 -0.6471 0.7540 - 284ILE CA 4729 13.882 2.968 13.480 -0.2869 -0.4555 -0.2374 - 284ILE HA 4730 13.822 2.945 13.394 -2.1626 0.9964 0.6710 - 284ILE CB 4731 14.029 2.974 13.452 -0.1829 0.1541 0.4202 - 284ILE HB 4732 14.052 3.049 13.373 -0.3526 -0.0119 0.2191 - 284ILE CG2 4733 14.114 3.028 13.568 0.3475 -0.1378 0.1697 - 284ILE HG21 4734 14.090 3.132 13.598 -2.2038 -0.0281 -2.1818 - 284ILE HG22 4735 14.116 2.967 13.661 -0.8876 -0.3686 0.0488 - 284ILE HG23 4736 14.213 3.036 13.520 -0.6875 -0.7884 -2.0693 - 284ILE CG1 4737 14.075 2.838 13.397 -0.4283 0.1548 0.2152 - 284ILE HG11 4738 13.985 2.778 13.376 -1.1644 0.1539 3.3308 - 284ILE HG12 4739 14.129 2.851 13.300 -1.2320 -0.2067 -0.2826 - 284ILE CD 4740 14.166 2.755 13.487 -0.1278 0.0539 -0.1785 - 284ILE HD1 4741 14.193 2.658 13.441 0.1375 0.9448 -1.8909 - 284ILE HD2 4742 14.126 2.734 13.589 -0.2744 -0.6579 -0.3820 - 284ILE HD3 4743 14.259 2.813 13.508 0.8210 -1.6456 0.3208 - 284ILE C 4744 13.843 2.853 13.568 -0.3885 0.0162 0.3208 - 284ILE O 4745 13.796 2.749 13.523 -0.0864 -0.2043 0.5298 - 285ASP N 4746 13.858 2.871 13.700 -0.1429 0.0899 0.2939 - 285ASP HN 4747 13.910 2.949 13.735 2.0788 -1.1917 -0.1091 - 285ASP CA 4748 13.834 2.765 13.793 -0.3363 0.1181 0.2712 - 285ASP HA 4749 13.834 2.669 13.742 -4.9103 -0.1421 0.6927 - 285ASP CB 4750 13.944 2.789 13.897 0.3561 0.0331 -0.4463 - 285ASP HB1 4751 14.037 2.815 13.842 0.8426 -1.2858 -0.2469 - 285ASP HB2 4752 13.923 2.872 13.966 -0.0774 -0.5046 0.0713 - 285ASP CG 4753 13.963 2.656 13.968 -0.3128 0.1362 -0.0689 - 285ASP OD1 4754 13.879 2.622 14.056 -0.0529 0.4338 0.2877 - 285ASP OD2 4755 14.062 2.582 13.942 -0.1731 0.2206 0.2138 - 285ASP C 4756 13.699 2.763 13.857 -0.4749 0.1584 -0.0128 - 285ASP O 4757 13.646 2.657 13.891 0.1017 -0.1462 -0.0357 - 286PHE N 4758 13.625 2.874 13.857 0.5508 0.8438 0.3290 - 286PHE HN 4759 13.676 2.960 13.851 -0.0970 1.4663 3.3561 - 286PHE CA 4760 13.488 2.881 13.897 0.3575 0.0960 -0.2244 - 286PHE HA 4761 13.476 2.839 13.996 -1.7165 -0.2220 -0.5994 - 286PHE CB 4762 13.447 3.029 13.892 0.4239 0.1369 0.4568 - 286PHE HB1 4763 13.529 3.081 13.945 0.0488 2.0064 -0.7776 - 286PHE HB2 4764 13.446 3.070 13.789 1.0215 -1.1772 -0.0685 - 286PHE CG 4765 13.321 3.061 13.965 0.0207 -0.7827 0.1774 - 286PHE CD1 4766 13.313 3.130 14.084 -0.1142 -0.1641 -0.1772 - 286PHE HD1 4767 13.406 3.162 14.129 -0.9077 0.1277 1.2394 - 286PHE CE1 4768 13.191 3.168 14.133 0.1051 0.0801 0.1668 - 286PHE HE1 4769 13.193 3.226 14.225 0.1724 -0.6985 0.6564 - 286PHE CZ 4770 13.076 3.149 14.061 0.4753 0.1718 -0.4387 - 286PHE HZ 4771 12.988 3.197 14.101 1.1815 1.5031 -0.4895 - 286PHE CD2 4772 13.204 3.032 13.899 0.1062 -0.1400 -0.2308 - 286PHE HD2 4773 13.201 2.970 13.811 2.0174 -1.2280 0.4641 - 286PHE CE2 4774 13.084 3.086 13.939 0.0709 -0.1512 -0.2963 - 286PHE HE2 4775 12.992 3.062 13.887 0.2915 -0.5054 -0.5124 - 286PHE C 4776 13.403 2.790 13.814 0.4380 -0.2890 0.1104 - 286PHE O 4777 13.331 2.699 13.854 0.4350 -0.3209 0.0290 - 287LEU N 4778 13.435 2.799 13.684 -0.3436 0.0373 -0.0599 - 287LEU HN 4779 13.494 2.871 13.649 0.2054 -0.2827 0.2207 - 287LEU CA 4780 13.365 2.717 13.589 -0.1543 -0.0175 -0.1479 - 287LEU HA 4781 13.276 2.677 13.633 -1.1332 -0.1328 -2.2243 - 287LEU CB 4782 13.306 2.797 13.472 0.1401 0.6013 0.1203 - 287LEU HB1 4783 13.255 2.720 13.411 -0.5608 0.8344 0.4252 - 287LEU HB2 4784 13.378 2.855 13.410 -0.2933 -1.1777 -2.0186 - 287LEU CG 4785 13.187 2.883 13.517 -0.5917 -0.2522 -0.1814 - 287LEU HG 4786 13.226 2.964 13.583 0.7634 -0.2112 -1.0277 - 287LEU CD1 4787 13.123 2.941 13.390 -0.1823 -0.2131 -0.3732 - 287LEU HD11 4788 13.204 2.991 13.332 2.7644 -1.0701 3.0005 - 287LEU HD12 4789 13.055 3.024 13.418 -0.0662 -0.4623 0.6395 - 287LEU HD13 4790 13.072 2.862 13.331 0.2206 0.2159 -1.3010 - 287LEU CD2 4791 13.073 2.808 13.588 0.1474 -0.8168 0.3948 - 287LEU HD21 4792 13.112 2.767 13.684 -0.5239 -1.9231 0.1968 - 287LEU HD22 4793 13.036 2.730 13.518 -0.5276 0.6462 -0.8668 - 287LEU HD23 4794 12.997 2.883 13.621 0.5506 -1.0418 1.8823 - 287LEU C 4795 13.435 2.594 13.542 0.1718 0.2680 -0.4157 - 287LEU O 4796 13.408 2.534 13.438 0.0696 -0.1737 -0.1345 - 288GLN N 4797 13.521 2.541 13.631 -0.1656 -0.3096 -0.4211 - 288GLN HN 4798 13.548 2.600 13.706 -1.6825 0.5705 -0.5831 - 288GLN CA 4799 13.528 2.398 13.631 -0.1368 -0.3065 -0.2037 - 288GLN HA 4800 13.460 2.345 13.566 1.5474 -1.4763 -1.0438 - 288GLN CB 4801 13.668 2.344 13.596 -0.1417 -0.4596 0.0272 - 288GLN HB1 4802 13.699 2.249 13.644 0.4193 0.3544 1.2397 - 288GLN HB2 4803 13.741 2.422 13.625 -1.1727 0.0125 1.3519 - 288GLN CG 4804 13.678 2.318 13.445 -0.2734 -0.0292 -0.0630 - 288GLN HG1 4805 13.646 2.417 13.407 -2.1477 -0.8624 -0.6867 - 288GLN HG2 4806 13.784 2.302 13.416 0.1774 0.2561 1.4226 - 288GLN CD 4807 13.588 2.203 13.402 -0.2896 0.0723 -0.2826 - 288GLN OE1 4808 13.627 2.087 13.417 -0.5916 -0.0677 -0.5701 - 288GLN NE2 4809 13.468 2.231 13.343 -0.2013 0.0599 -0.4704 - 288GLN HE21 4810 13.428 2.321 13.356 -2.1198 -0.5832 -1.8931 - 288GLN HE22 4811 13.411 2.153 13.316 -0.3898 -0.3424 1.0739 - 288GLN C 4812 13.472 2.333 13.753 0.3543 -0.2183 0.0733 - 288GLN O 4813 13.429 2.218 13.742 0.2937 -0.1932 0.0649 - 289GLY N 4814 13.447 2.410 13.861 0.0094 0.2425 -0.3358 - 289GLY HN 4815 13.473 2.506 13.861 0.0142 0.2446 3.1287 - 289GLY CA 4816 13.392 2.361 13.984 0.2587 -0.5079 -0.5250 - 289GLY HA1 4817 13.444 2.270 14.006 -0.1802 -0.3144 1.3010 - 289GLY HA2 4818 13.406 2.445 14.050 -1.1247 -1.6872 1.2580 - 289GLY C 4819 13.247 2.333 13.965 0.1518 -0.1430 -0.1994 - 289GLY O 4820 13.201 2.224 13.998 -0.1566 0.1733 0.4098 - 290TYR N 4821 13.166 2.425 13.910 -0.0716 -0.0756 0.2353 - 290TYR HN 4822 13.203 2.513 13.880 2.0940 -1.6009 -1.6582 - 290TYR CA 4823 13.026 2.405 13.891 -0.0072 -0.2302 -0.0840 - 290TYR HA 4824 12.994 2.323 13.954 2.5531 -0.8073 0.4488 - 290TYR CB 4825 12.942 2.520 13.951 0.4023 -0.0440 0.1191 - 290TYR HB1 4826 12.956 2.618 13.902 -2.3428 0.7008 0.8392 - 290TYR HB2 4827 12.835 2.502 13.928 0.2117 0.2184 0.7928 - 290TYR CG 4828 12.958 2.529 14.099 0.1867 0.0233 0.1370 - 290TYR CD1 4829 12.886 2.445 14.179 -0.0743 0.3800 0.2757 - 290TYR HD1 4830 12.808 2.377 14.147 0.1913 -0.5892 1.6621 - 290TYR CE1 4831 12.896 2.462 14.315 -0.2101 -0.8433 0.4323 - 290TYR HE1 4832 12.838 2.402 14.383 -1.0562 -0.2940 0.1855 - 290TYR CZ 4833 12.986 2.553 14.366 -0.7719 -0.1876 0.2731 - 290TYR OH 4834 13.008 2.573 14.504 0.0311 -0.3857 0.1666 - 290TYR HH 4835 13.072 2.645 14.511 -0.8248 0.5792 -1.9189 - 290TYR CD2 4836 13.042 2.628 14.145 0.1141 0.0308 0.2642 - 290TYR HD2 4837 13.094 2.699 14.083 -1.7740 2.0702 1.0529 - 290TYR CE2 4838 13.056 2.636 14.282 -0.9276 0.0414 0.3757 - 290TYR HE2 4839 13.107 2.721 14.324 0.3756 -0.7164 0.3483 - 290TYR C 4840 12.985 2.367 13.753 0.5390 0.8481 -0.5484 - 290TYR O 4841 12.865 2.357 13.729 0.4733 0.0030 0.0923 - 291MET N 4842 13.085 2.339 13.667 0.8087 0.7296 -0.1975 - 291MET HN 4843 13.180 2.359 13.688 1.2265 0.8318 -2.1507 - 291MET CA 4844 13.066 2.265 13.545 -0.2024 0.2239 0.2619 - 291MET HA 4845 12.964 2.270 13.511 -0.9685 -0.8583 2.3481 - 291MET CB 4846 13.155 2.339 13.444 -0.3240 0.0728 0.0399 - 291MET HB1 4847 13.256 2.368 13.482 -1.0216 0.9060 1.2422 - 291MET HB2 4848 13.175 2.266 13.362 -0.6379 0.4052 -0.3241 - 291MET CG 4849 13.088 2.462 13.383 -0.4093 0.1984 0.3905 - 291MET HG1 4850 13.046 2.524 13.465 -0.5860 -0.3715 0.7295 - 291MET HG2 4851 13.161 2.524 13.328 -1.0917 0.1426 -0.5765 - 291MET SD 4852 12.953 2.412 13.271 0.1827 -0.5203 -0.0012 - 291MET CE 4853 13.065 2.373 13.133 -0.1512 -0.0742 -0.4063 - 291MET HE1 4854 13.103 2.269 13.146 -2.7826 -1.3857 -3.2653 - 291MET HE2 4855 13.147 2.448 13.130 -2.3778 2.3251 -0.9756 - 291MET HE3 4856 13.015 2.388 13.035 -0.6759 -2.1018 -0.4617 - 291MET C 4857 13.100 2.121 13.562 0.1925 0.2811 -0.0227 - 291MET O 4858 13.112 2.041 13.469 0.2162 0.4480 -0.1587 - 292ASN N 4859 13.125 2.078 13.687 0.3218 -0.6298 -0.3595 - 292ASN HN 4860 13.124 2.150 13.756 -1.4764 -2.0295 1.0748 - 292ASN CA 4861 13.132 1.943 13.731 0.0178 -0.5776 -0.1442 - 292ASN HA 4862 13.130 1.877 13.645 -1.2230 -1.1545 0.3390 - 292ASN CB 4863 13.255 1.933 13.823 -0.0081 0.3100 -0.0134 - 292ASN HB1 4864 13.252 1.863 13.909 0.7093 1.6923 1.1535 - 292ASN HB2 4865 13.286 2.035 13.856 0.3180 0.3008 -0.2933 - 292ASN CG 4866 13.368 1.891 13.730 -0.4433 0.2071 -0.4984 - 292ASN OD1 4867 13.340 1.815 13.637 0.1084 -0.2505 -0.2859 - 292ASN ND2 4868 13.494 1.936 13.753 -0.6158 0.2281 0.4101 - 292ASN HD21 4869 13.566 1.892 13.699 0.0905 1.7127 0.1272 - 292ASN HD22 4870 13.516 2.020 13.804 -0.5854 0.5024 -0.0563 - 292ASN C 4871 13.007 1.917 13.808 0.0881 0.0026 0.1454 - 292ASN O 4872 12.990 1.819 13.879 -0.0513 0.0724 0.2115 - 293MET N 4873 12.902 1.997 13.781 0.0899 0.0146 0.1393 - 293MET HN 4874 12.925 2.064 13.712 -0.4575 0.1245 0.0708 - 293MET CA 4875 12.773 1.986 13.843 -0.2298 0.5636 -0.4211 - 293MET HA 4876 12.771 1.890 13.892 0.3941 1.5053 1.4612 - 293MET CB 4877 12.731 2.090 13.948 -0.1058 0.0305 0.1522 - 293MET HB1 4878 12.809 2.084 14.027 0.6987 2.0705 -0.4605 - 293MET HB2 4879 12.727 2.195 13.911 -0.5791 -0.3503 -0.8920 - 293MET CG 4880 12.595 2.058 14.008 -0.1433 -0.1473 -0.0080 - 293MET HG1 4881 12.586 2.136 14.087 0.7153 -0.3507 0.2869 - 293MET HG2 4882 12.516 2.067 13.930 -0.6492 1.4625 0.7065 - 293MET SD 4883 12.579 1.890 14.076 0.0485 -0.2627 -0.2489 - 293MET CE 4884 12.698 1.894 14.214 -0.3769 -0.6686 0.1333 - 293MET HE1 4885 12.804 1.902 14.182 -0.3913 -0.5591 0.0851 - 293MET HE2 4886 12.691 1.797 14.267 -2.3246 -0.6171 -0.0397 - 293MET HE3 4887 12.690 1.973 14.292 0.0995 -0.5286 0.0342 - 293MET C 4888 12.674 1.990 13.731 -0.8676 0.1893 0.1323 - 293MET O 4889 12.613 1.889 13.701 -0.0013 -0.2390 -0.1909 - 294GLY N 4890 12.665 2.100 13.654 -0.0854 -0.0472 -0.2953 - 294GLY HN 4891 12.718 2.182 13.674 0.3165 -0.6094 0.9384 - 294GLY CA 4892 12.606 2.085 13.524 0.0422 0.0531 -0.3657 - 294GLY HA1 4893 12.531 2.007 13.520 1.4477 -1.3475 0.6691 - 294GLY HA2 4894 12.566 2.184 13.509 0.7606 0.3931 -0.0202 - 294GLY C 4895 12.713 2.045 13.429 0.1972 0.0577 -0.1952 - 294GLY O 4896 12.778 2.132 13.373 0.4313 -0.0575 -0.0977 - 295LYS N 4897 12.736 1.915 13.399 -0.2620 -0.0551 -0.0468 - 295LYS HN 4898 12.673 1.849 13.438 -0.7772 -0.0123 -0.8231 - 295LYS CA 4899 12.843 1.872 13.315 -0.1583 -0.0817 0.0892 - 295LYS HA 4900 12.933 1.911 13.360 -0.2969 -0.8422 1.0024 - 295LYS CB 4901 12.851 1.722 13.286 -0.1765 -0.1190 0.2831 - 295LYS HB1 4902 12.854 1.670 13.384 -1.3875 -0.6335 0.0485 - 295LYS HB2 4903 12.754 1.688 13.244 0.2326 -1.3283 0.3190 - 295LYS CG 4904 12.959 1.675 13.188 -0.2737 0.3405 -0.0436 - 295LYS HG1 4905 13.056 1.724 13.212 -0.9455 2.1259 -1.0017 - 295LYS HG2 4906 12.938 1.707 13.084 -1.2435 -1.2612 -0.3337 - 295LYS CD 4907 12.979 1.524 13.181 -0.3834 0.3357 -0.2500 - 295LYS HD1 4908 13.072 1.502 13.124 0.3478 -0.0681 1.0923 - 295LYS HD2 4909 12.893 1.472 13.133 -1.2757 0.5052 1.1765 - 295LYS CE 4910 13.008 1.465 13.319 -0.5545 0.4242 -0.1742 - 295LYS HE1 4911 13.096 1.514 13.365 -1.6086 1.5851 0.6167 - 295LYS HE2 4912 12.918 1.482 13.382 -1.0529 0.2539 -0.8365 - 295LYS NZ 4913 13.022 1.317 13.323 0.2384 0.5026 -0.0110 - 295LYS HZ1 4914 12.987 1.278 13.234 0.2754 -0.9187 0.6025 - 295LYS HZ2 4915 12.969 1.291 13.409 0.1132 1.1859 0.1306 - 295LYS HZ3 4916 13.123 1.295 13.320 0.0073 -0.2030 -2.4236 - 295LYS C 4917 12.848 1.940 13.182 -0.0539 -0.5380 -0.1397 - 295LYS O 4918 12.947 2.002 13.144 0.1675 -0.4229 0.6311 - 296SER N 4919 12.739 1.946 13.104 -0.3855 0.1344 0.3631 - 296SER HN 4920 12.659 1.897 13.139 -1.5467 1.7402 -0.0760 - 296SER CA 4921 12.736 2.010 12.976 -0.2900 0.1348 0.3611 - 296SER HA 4922 12.816 1.974 12.913 0.3472 4.7502 -1.5268 - 296SER CB 4923 12.615 1.972 12.890 -0.0329 -0.0675 0.0767 - 296SER HB1 4924 12.522 2.006 12.940 -0.8291 0.3710 -1.7042 - 296SER HB2 4925 12.596 1.864 12.869 -1.0872 -0.2218 1.7676 - 296SER OG 4926 12.622 2.038 12.764 -0.4167 -0.0430 0.0661 - 296SER HG1 4927 12.684 1.988 12.710 -1.4709 0.5488 -1.6591 - 296SER C 4928 12.754 2.158 12.982 -0.1856 0.1355 -0.0492 - 296SER O 4929 12.821 2.221 12.900 -0.1048 -0.1674 -0.2232 - 297ASN N 4930 12.690 2.220 13.082 -0.2307 -0.6861 0.4163 - 297ASN HN 4931 12.647 2.174 13.160 -2.4509 -0.3749 -0.6113 - 297ASN CA 4932 12.666 2.361 13.082 -0.3888 -0.7177 -0.3633 - 297ASN HA 4933 12.753 2.419 13.054 0.0096 0.5331 3.4868 - 297ASN CB 4934 12.559 2.389 12.974 0.0121 0.4798 -0.4467 - 297ASN HB1 4935 12.565 2.499 12.959 -1.3091 0.6794 0.4894 - 297ASN HB2 4936 12.590 2.335 12.882 1.3755 0.1680 0.1847 - 297ASN CG 4937 12.418 2.343 13.009 0.1899 0.4568 0.2542 - 297ASN OD1 4938 12.390 2.242 13.072 0.9335 0.1250 0.0496 - 297ASN ND2 4939 12.321 2.422 12.955 0.4087 0.5161 -0.0616 - 297ASN HD21 4940 12.332 2.483 12.877 -0.7972 -1.2877 -1.6612 - 297ASN HD22 4941 12.226 2.406 12.984 -0.5682 1.5352 -2.7379 - 297ASN C 4942 12.615 2.392 13.218 0.0746 -0.2201 -0.3055 - 297ASN O 4943 12.565 2.308 13.293 0.1124 0.1263 0.1137 - 298ILE N 4944 12.614 2.524 13.244 -0.1016 -0.3525 0.3521 - 298ILE HN 4945 12.638 2.593 13.177 2.8237 -0.1247 1.6212 - 298ILE CA 4946 12.543 2.571 13.359 -0.0212 0.1721 0.1808 - 298ILE HA 4947 12.488 2.482 13.387 0.2793 -1.1485 -3.3621 - 298ILE CB 4948 12.626 2.597 13.481 0.1672 0.1751 0.0614 - 298ILE HB 4949 12.697 2.513 13.487 0.2088 0.1060 -1.3624 - 298ILE CG2 4950 12.716 2.720 13.460 0.2462 0.0651 -0.2099 - 298ILE HG21 4951 12.771 2.720 13.363 2.8966 1.6809 1.2579 - 298ILE HG22 4952 12.796 2.719 13.537 1.0977 0.3114 -1.0808 - 298ILE HG23 4953 12.660 2.815 13.472 0.5002 0.3378 -1.1785 - 298ILE CG1 4954 12.541 2.595 13.609 0.3367 0.3321 0.1759 - 298ILE HG11 4955 12.440 2.641 13.597 -1.1740 -2.5261 1.8785 - 298ILE HG12 4956 12.599 2.657 13.681 -0.1619 -0.4626 1.2718 - 298ILE CD 4957 12.527 2.456 13.670 0.0094 0.4855 0.4553 - 298ILE HD1 4958 12.484 2.380 13.600 -0.7826 -0.7508 2.2663 - 298ILE HD2 4959 12.629 2.422 13.697 0.5211 -0.3353 -2.4569 - 298ILE HD3 4960 12.480 2.461 13.770 0.2765 -1.3743 0.6934 - 298ILE C 4961 12.445 2.676 13.319 -0.0566 0.2829 0.5568 - 298ILE O 4962 12.497 2.772 13.261 0.0499 -0.1309 -0.0298 - 299PRO N 4963 12.316 2.671 13.329 -0.1154 -0.3114 -0.5741 - 299PRO CD 4964 12.246 2.543 13.332 -0.1849 -0.2423 0.6761 - 299PRO HD1 4965 12.297 2.459 13.280 -2.8976 -1.3035 -0.2631 - 299PRO HD2 4966 12.230 2.510 13.437 1.6828 0.6013 1.2245 - 299PRO CA 4967 12.222 2.777 13.307 0.2935 0.1346 -0.1514 - 299PRO HA 4968 12.234 2.819 13.208 0.8896 -0.6897 -0.4229 - 299PRO CB 4969 12.086 2.710 13.323 0.0919 0.4894 -0.3443 - 299PRO HB1 4970 12.055 2.697 13.429 -0.9453 1.8623 -0.4730 - 299PRO HB2 4971 12.005 2.768 13.274 0.5131 1.8647 0.6152 - 299PRO CG 4972 12.112 2.571 13.262 0.3723 0.4311 -0.1022 - 299PRO HG1 4973 12.130 2.586 13.153 -0.0887 0.3985 -0.1816 - 299PRO HG2 4974 12.036 2.494 13.285 0.7106 0.7146 1.9767 - 299PRO C 4975 12.231 2.890 13.404 0.1249 -0.0046 0.0233 - 299PRO O 4976 12.227 2.866 13.525 0.2914 0.2797 0.0942 - 300LEU N 4977 12.249 3.015 13.359 0.3924 -0.0714 -0.0534 - 300LEU HN 4978 12.247 3.030 13.261 -1.3315 -1.2521 -0.1941 - 300LEU CA 4979 12.261 3.128 13.446 0.1332 0.2280 -0.4142 - 300LEU HA 4980 12.279 3.095 13.547 -0.9698 0.8625 -0.0099 - 300LEU CB 4981 12.368 3.233 13.411 -0.0412 0.6079 0.2115 - 300LEU HB1 4982 12.373 3.228 13.300 2.6166 -0.7709 0.3872 - 300LEU HB2 4983 12.344 3.340 13.428 1.3567 1.2733 -1.9066 - 300LEU CG 4984 12.507 3.206 13.470 -0.2205 0.6647 0.6920 - 300LEU HG 4985 12.517 3.256 13.569 -1.0063 -1.1491 1.6831 - 300LEU CD1 4986 12.605 3.259 13.364 -0.6727 -0.0068 -0.0572 - 300LEU HD11 4987 12.603 3.194 13.274 3.5035 -1.9384 1.2433 - 300LEU HD12 4988 12.582 3.362 13.329 1.5393 0.5447 0.0974 - 300LEU HD13 4989 12.709 3.257 13.403 0.1563 0.2961 -2.2277 - 300LEU CD2 4990 12.535 3.060 13.511 -0.0852 0.3837 -0.4109 - 300LEU HD21 4991 12.501 2.996 13.427 -0.0725 0.0282 -0.1405 - 300LEU HD22 4992 12.489 3.035 13.609 -1.8119 0.6215 -1.1681 - 300LEU HD23 4993 12.646 3.052 13.515 -0.2358 -1.1470 0.7952 - 300LEU C 4994 12.133 3.204 13.453 -0.1379 -0.2307 -0.3169 - 300LEU O 4995 12.087 3.221 13.566 0.2752 0.1130 -0.2018 - 301ALA N 4996 12.078 3.251 13.339 -0.1584 -0.3937 -0.3696 - 301ALA HN 4997 12.118 3.225 13.252 -0.5092 0.5832 -0.8198 - 301ALA CA 4998 11.975 3.350 13.345 0.1811 -0.0668 0.0173 - 301ALA HA 4999 11.910 3.336 13.430 0.1300 -1.8968 -0.3045 - 301ALA CB 5000 12.039 3.490 13.353 0.1453 -0.0490 0.0015 - 301ALA HB1 5001 12.081 3.522 13.256 1.5991 -2.1438 -0.0685 - 301ALA HB2 5002 12.124 3.490 13.425 0.6998 2.3347 -0.6523 - 301ALA HB3 5003 11.970 3.570 13.388 1.4038 0.8443 0.4189 - 301ALA C 5004 11.886 3.338 13.226 0.0759 0.0108 0.0961 - 301ALA O 5005 11.933 3.298 13.120 0.2179 1.1478 -0.2813 - 302ALA N 5006 11.756 3.372 13.241 0.1951 0.8987 -0.8499 - 302ALA HN 5007 11.716 3.413 13.323 0.2761 0.9046 -0.8122 - 302ALA CA 5008 11.665 3.356 13.132 -0.2518 -0.1924 -0.2983 - 302ALA HA 5009 11.717 3.368 13.038 -1.4387 -0.4869 -0.9854 - 302ALA CB 5010 11.592 3.220 13.126 0.2861 -0.5171 0.3522 - 302ALA HB1 5011 11.533 3.195 13.216 0.5124 -0.4632 0.5203 - 302ALA HB2 5012 11.667 3.139 13.112 -0.4552 -1.4809 1.8908 - 302ALA HB3 5013 11.520 3.219 13.042 0.5053 1.5285 0.1321 - 302ALA C 5014 11.578 3.476 13.142 0.5024 0.3312 -0.0268 - 302ALA O 5015 11.554 3.532 13.249 0.2054 -0.1561 0.1663 - 303THR N 5016 11.530 3.517 13.024 -0.1213 -0.2764 0.0221 - 303THR HN 5017 11.557 3.457 12.949 1.0914 -0.4808 0.6254 - 303THR CA 5018 11.442 3.628 13.002 0.1071 -0.0545 0.2184 - 303THR HA 5019 11.401 3.657 13.097 -0.2551 0.8599 -0.2181 - 303THR CB 5020 11.511 3.742 12.933 -0.5716 0.3734 0.2559 - 303THR HB 5021 11.448 3.830 12.961 0.9273 0.3761 3.7669 - 303THR OG1 5022 11.506 3.735 12.792 0.6385 -0.1536 0.2365 - 303THR HG1 5023 11.541 3.819 12.762 -1.0041 0.4624 0.0479 - 303THR CG2 5024 11.651 3.782 12.983 -0.4625 0.4433 -0.1098 - 303THR HG21 5025 11.729 3.708 12.959 -0.6531 0.8621 -1.9995 - 303THR HG22 5026 11.669 3.890 12.961 -0.0231 0.2033 -0.9189 - 303THR HG23 5027 11.645 3.791 13.094 1.3670 0.1495 0.0038 - 303THR C 5028 11.331 3.573 12.920 -0.0716 -0.5895 0.8217 - 303THR O 5029 11.348 3.475 12.847 -0.1429 -0.0103 0.0267 - 304LEU N 5030 11.208 3.627 12.929 0.3410 0.4786 0.0557 - 304LEU HN 5031 11.190 3.700 12.994 2.0584 1.0196 -0.0800 - 304LEU CA 5032 11.104 3.598 12.835 0.1560 -0.1978 0.4544 - 304LEU HA 5033 11.132 3.513 12.774 -1.6092 -1.1722 1.0071 - 304LEU CB 5034 10.973 3.578 12.912 0.0721 0.0968 0.3798 - 304LEU HB1 5035 10.954 3.659 12.985 4.0397 -0.2921 1.8345 - 304LEU HB2 5036 10.889 3.580 12.838 0.2509 2.3501 0.2580 - 304LEU CG 5037 10.964 3.440 12.980 -0.0639 -0.0213 0.1247 - 304LEU HG 5038 11.063 3.426 13.026 -0.0104 -0.9504 -0.2749 - 304LEU CD1 5039 10.848 3.433 13.081 0.0677 -0.1793 0.2623 - 304LEU HD11 5040 10.861 3.513 13.157 -1.0294 -0.1131 0.3792 - 304LEU HD12 5041 10.751 3.458 13.033 0.5118 -1.4323 -1.3104 - 304LEU HD13 5042 10.845 3.337 13.135 1.4456 -0.4209 -0.0931 - 304LEU CD2 5043 10.941 3.335 12.870 0.2590 -0.3177 0.3300 - 304LEU HD21 5044 10.849 3.371 12.818 1.6769 0.7754 -1.4007 - 304LEU HD22 5045 10.921 3.234 12.913 -0.1219 -0.2514 0.3166 - 304LEU HD23 5046 11.030 3.344 12.804 2.1700 -0.9044 2.8262 - 304LEU C 5047 11.089 3.712 12.740 0.5767 -0.1165 0.4886 - 304LEU O 5048 11.047 3.819 12.783 0.7899 0.3562 -0.4922 - 305SER N 5049 11.115 3.691 12.610 -0.1309 0.8453 0.1918 - 305SER HN 5050 11.146 3.601 12.580 -0.5567 1.3028 -1.6118 - 305SER CA 5051 11.095 3.787 12.505 -0.2478 0.4824 -0.1050 - 305SER HA 5052 11.092 3.888 12.544 1.8434 -0.2747 2.0845 - 305SER CB 5053 11.202 3.775 12.396 0.1385 0.5891 0.2603 - 305SER HB1 5054 11.300 3.801 12.443 0.2201 -0.7073 0.7991 - 305SER HB2 5055 11.200 3.680 12.340 1.6656 -0.3485 1.7773 - 305SER OG 5056 11.177 3.876 12.299 -0.0680 0.1842 -0.1079 - 305SER HG1 5057 11.180 3.963 12.337 0.7288 0.5482 -0.9898 - 305SER C 5058 10.959 3.754 12.453 -0.0231 -0.2272 -0.2538 - 305SER O 5059 10.944 3.639 12.414 -0.0648 -0.1433 -0.4803 - 306LEU N 5060 10.863 3.847 12.445 0.2933 0.0869 -0.4821 - 306LEU HN 5061 10.877 3.938 12.483 -0.3375 -0.6389 1.5156 - 306LEU CA 5062 10.742 3.830 12.370 0.0211 -0.4750 0.0981 - 306LEU HA 5063 10.733 3.731 12.327 0.9575 -1.1165 1.3600 - 306LEU CB 5064 10.612 3.872 12.439 0.2718 0.4585 0.0111 - 306LEU HB1 5065 10.532 3.879 12.362 -0.7697 -0.5143 1.0220 - 306LEU HB2 5066 10.633 3.972 12.481 -1.6370 1.3183 -1.0617 - 306LEU CG 5067 10.564 3.785 12.557 0.4527 -0.2630 -0.4386 - 306LEU HG 5068 10.546 3.682 12.520 1.1865 0.1031 -1.8321 - 306LEU CD1 5069 10.436 3.854 12.607 0.8954 -0.2357 0.6615 - 306LEU HD11 5070 10.444 3.961 12.637 -0.4669 0.0113 0.1129 - 306LEU HD12 5071 10.391 3.801 12.694 1.2634 -0.5747 0.6474 - 306LEU HD13 5072 10.358 3.853 12.528 0.8877 -1.1890 0.6676 - 306LEU CD2 5073 10.668 3.791 12.670 0.0715 -0.0508 -0.1106 - 306LEU HD21 5074 10.685 3.900 12.686 -1.2169 0.2525 -0.7998 - 306LEU HD22 5075 10.623 3.753 12.764 -0.0971 0.3647 -0.0215 - 306LEU HD23 5076 10.766 3.741 12.650 0.5431 0.5519 0.6425 - 306LEU C 5077 10.755 3.925 12.256 -0.2800 -0.1079 0.3682 - 306LEU O 5078 10.814 4.030 12.278 -0.2085 -0.0351 -0.1557 - 307GLU N 5079 10.685 3.903 12.143 0.3589 -0.0681 -0.0359 - 307GLU HN 5080 10.636 3.820 12.118 -0.3653 0.5837 -0.7893 - 307GLU CA 5081 10.669 4.005 12.044 0.0585 -0.1291 -0.0498 - 307GLU HA 5082 10.685 4.102 12.088 -0.0902 0.1196 -0.5357 - 307GLU CB 5083 10.765 3.971 11.929 -0.0415 -0.3192 -0.0817 - 307GLU HB1 5084 10.865 3.950 11.972 0.5197 1.2879 -0.6120 - 307GLU HB2 5085 10.747 3.868 11.889 1.1334 0.1720 -1.8531 - 307GLU CG 5086 10.787 4.076 11.820 0.1018 -0.0176 0.2383 - 307GLU HG1 5087 10.693 4.105 11.768 1.7241 0.4628 -2.4430 - 307GLU HG2 5088 10.811 4.177 11.858 1.6170 -0.1724 -0.2913 - 307GLU CD 5089 10.904 4.033 11.732 -0.2333 -0.8280 0.1873 - 307GLU OE1 5090 11.021 4.042 11.777 -0.1974 -0.0892 -0.0519 - 307GLU OE2 5091 10.881 3.988 11.617 -0.2338 -0.3521 -0.0055 - 307GLU C 5092 10.528 4.013 11.994 -0.1195 -0.0169 0.4786 - 307GLU O 5093 10.456 3.915 11.983 0.5294 -0.4027 -0.3909 - 308PHE N 5094 10.489 4.140 11.972 0.1645 0.0450 0.2839 - 308PHE HN 5095 10.549 4.215 12.001 1.4230 -0.3913 -1.1535 - 308PHE CA 5096 10.379 4.184 11.892 0.3889 0.2262 0.0876 - 308PHE HA 5097 10.376 4.289 11.919 0.0364 0.9801 -2.8263 - 308PHE CB 5098 10.249 4.130 11.954 0.3137 -0.1572 -0.4182 - 308PHE HB1 5099 10.273 4.047 12.023 -2.1359 0.1387 0.7891 - 308PHE HB2 5100 10.198 4.213 12.008 0.7113 -0.1632 -0.0212 - 308PHE CG 5101 10.153 4.077 11.853 0.7182 -0.5019 -0.6304 - 308PHE CD1 5102 10.149 3.945 11.817 0.3464 -0.4814 -0.6468 - 308PHE HD1 5103 10.228 3.884 11.857 -2.7261 -3.0453 1.5644 - 308PHE CE1 5104 10.072 3.895 11.714 0.3051 -0.2337 -0.7451 - 308PHE HE1 5105 10.078 3.791 11.686 -2.2956 -0.7977 0.7800 - 308PHE CZ 5106 9.991 3.983 11.646 -0.6857 -0.1079 0.5862 - 308PHE HZ 5107 9.930 3.951 11.562 -0.8562 1.3488 0.1620 - 308PHE CD2 5108 10.080 4.166 11.778 0.2023 -0.2619 0.1591 - 308PHE HD2 5109 10.075 4.269 11.810 -0.3258 0.6151 -2.7194 - 308PHE CE2 5110 9.993 4.114 11.684 -0.2788 -0.0903 0.5029 - 308PHE HE2 5111 9.931 4.181 11.626 1.8342 0.9171 -0.5932 - 308PHE C 5112 10.405 4.183 11.745 0.1416 -0.2282 0.0441 - 308PHE O 5113 10.477 4.101 11.690 0.2153 -0.3391 0.2981 - 309GLY N 5114 10.359 4.286 11.671 0.1099 0.0054 0.3878 - 309GLY HN 5115 10.299 4.357 11.705 1.0431 0.1882 1.6324 - 309GLY CA 5116 10.391 4.297 11.532 -0.0625 -0.0623 0.3364 - 309GLY HA1 5117 10.321 4.374 11.502 -1.6224 -2.5711 -2.5500 - 309GLY HA2 5118 10.389 4.202 11.481 0.7392 -0.7987 1.6776 - 309GLY C 5119 10.527 4.350 11.500 -0.1498 0.0873 0.2023 - 309GLY O 5120 10.605 4.295 11.423 -0.2269 0.1736 0.0650 - 310ASN N 5121 10.562 4.454 11.578 0.0797 -0.4608 0.8238 - 310ASN HN 5122 10.489 4.496 11.631 -1.6872 -0.9990 -1.1639 - 310ASN CA 5123 10.687 4.523 11.566 -0.0221 -0.3288 0.4264 - 310ASN HA 5124 10.766 4.456 11.535 1.8052 1.2567 1.6266 - 310ASN CB 5125 10.672 4.637 11.464 0.5124 -0.4478 0.2167 - 310ASN HB1 5126 10.632 4.581 11.377 0.2785 1.5282 -0.9431 - 310ASN HB2 5127 10.770 4.686 11.450 -0.3655 0.9072 -1.2051 - 310ASN CG 5128 10.571 4.744 11.505 0.2473 -0.6984 0.2323 - 310ASN OD1 5129 10.518 4.749 11.616 0.7531 0.2053 0.4431 - 310ASN ND2 5130 10.549 4.835 11.407 -0.1646 -0.0967 0.8881 - 310ASN HD21 5131 10.484 4.910 11.423 -0.3005 -0.0188 -0.0451 - 310ASN HD22 5132 10.598 4.825 11.321 1.3475 -0.9112 1.8445 - 310ASN C 5133 10.724 4.566 11.704 0.3849 -0.4293 0.3391 - 310ASN O 5134 10.814 4.645 11.729 0.1532 0.0549 -0.3206 - 311THR N 5135 10.656 4.508 11.804 -0.9956 0.6723 0.0503 - 311THR HN 5136 10.591 4.433 11.795 1.2133 -1.0189 -1.8186 - 311THR CA 5137 10.687 4.542 11.939 -0.1430 -0.1097 0.0506 - 311THR HA 5138 10.767 4.615 11.947 -0.2071 -0.2605 2.3526 - 311THR CB 5139 10.571 4.595 12.017 -0.0311 -0.1348 0.2077 - 311THR HB 5140 10.579 4.583 12.128 -2.5762 1.6780 0.6066 - 311THR OG1 5141 10.445 4.553 11.968 -0.0924 0.0879 0.1511 - 311THR HG1 5142 10.394 4.628 11.999 -1.0255 -0.2671 -0.5124 - 311THR CG2 5143 10.563 4.745 11.982 0.5235 -0.1769 -0.0929 - 311THR HG21 5144 10.545 4.755 11.872 0.2358 0.5671 0.0279 - 311THR HG22 5145 10.662 4.788 12.009 0.4931 -1.4990 2.1628 - 311THR HG23 5146 10.487 4.805 12.035 1.3339 0.4419 0.3709 - 311THR C 5147 10.731 4.424 12.019 -0.2245 0.1464 0.4782 - 311THR O 5148 10.651 4.333 12.040 -0.5034 0.2952 0.0647 - 312SER N 5149 10.852 4.423 12.079 0.1785 0.2546 -0.3281 - 312SER HN 5150 10.907 4.505 12.063 1.7988 -0.9910 -1.1238 - 312SER CA 5151 10.891 4.317 12.166 -0.1517 0.4635 0.0757 - 312SER HA 5152 10.806 4.251 12.175 -0.2346 0.5248 -0.3239 - 312SER CB 5153 11.016 4.246 12.111 0.0100 0.5719 0.2763 - 312SER HB1 5154 11.099 4.320 12.123 0.1084 0.3722 0.7961 - 312SER HB2 5155 11.011 4.224 12.002 -1.7035 1.4556 0.1733 - 312SER OG 5156 11.036 4.128 12.186 -0.2128 0.2585 -0.1685 - 312SER HG1 5157 10.952 4.087 12.206 0.4687 0.1441 2.5889 - 312SER C 5158 10.913 4.376 12.301 -0.1409 0.1820 0.2023 - 312SER O 5159 10.934 4.495 12.324 -0.4073 0.2185 0.2310 - 313VAL N 5160 10.893 4.288 12.401 0.3552 -0.0980 0.0457 - 313VAL HN 5161 10.874 4.195 12.371 -1.8618 -0.1225 1.4892 - 313VAL CA 5162 10.894 4.308 12.542 0.3896 0.5722 -0.0386 - 313VAL HA 5163 10.939 4.404 12.562 0.3719 0.2073 1.7325 - 313VAL CB 5164 10.761 4.313 12.612 0.2610 0.4719 -0.2749 - 313VAL HB 5165 10.701 4.397 12.572 0.4584 0.8577 0.2417 - 313VAL CG1 5166 10.775 4.346 12.761 -0.7855 0.2891 -0.1415 - 313VAL HG11 5167 10.840 4.436 12.776 -0.2004 -0.0878 -0.4026 - 313VAL HG12 5168 10.675 4.372 12.801 -0.0434 -0.3472 2.1516 - 313VAL HG13 5169 10.809 4.255 12.815 -1.0321 -0.2868 -0.9624 - 313VAL CG2 5170 10.676 4.186 12.600 0.5851 0.2220 -0.0269 - 313VAL HG21 5171 10.731 4.095 12.633 1.0179 0.7294 0.6362 - 313VAL HG22 5172 10.644 4.174 12.494 -0.6056 0.9126 0.2497 - 313VAL HG23 5173 10.587 4.195 12.665 -0.6498 0.2531 -1.7069 - 313VAL C 5174 10.979 4.200 12.599 0.1993 0.3066 -0.2639 - 313VAL O 5175 10.954 4.082 12.574 0.1722 0.2739 -0.0931 - 314ASN N 5176 11.084 4.241 12.672 0.1006 0.2994 -0.1125 - 314ASN HN 5177 11.102 4.339 12.672 -0.6502 0.4824 4.4966 - 314ASN CA 5178 11.145 4.157 12.771 -0.2944 0.2194 0.0701 - 314ASN HA 5179 11.142 4.054 12.739 0.0330 0.8517 -2.0724 - 314ASN CB 5180 11.290 4.205 12.792 -0.1551 -0.0358 -0.3423 - 314ASN HB1 5181 11.292 4.314 12.809 -0.7790 -0.0809 0.0554 - 314ASN HB2 5182 11.337 4.155 12.879 -0.1596 2.2572 0.9849 - 314ASN CG 5183 11.372 4.185 12.665 0.1807 0.0042 -0.1366 - 314ASN OD1 5184 11.334 4.102 12.583 -0.3407 -0.1416 0.2512 - 314ASN ND2 5185 11.492 4.248 12.654 0.0412 0.2696 -0.0675 - 314ASN HD21 5186 11.553 4.225 12.579 -0.9695 -0.3314 -0.7192 - 314ASN HD22 5187 11.528 4.310 12.723 -0.7750 1.2432 -0.5245 - 314ASN C 5188 11.066 4.166 12.896 0.0893 -0.7862 0.3938 - 314ASN O 5189 11.072 4.258 12.979 0.5567 -0.0924 -0.4172 - 315LEU N 5190 10.973 4.070 12.910 -0.5825 -0.2061 -0.0715 - 315LEU HN 5191 10.965 3.993 12.847 0.3059 -2.4961 2.5356 - 315LEU CA 5192 10.872 4.082 13.010 -0.1300 0.4920 0.3007 - 315LEU HA 5193 10.826 4.179 13.005 0.0999 0.6119 0.4236 - 315LEU CB 5194 10.766 3.971 12.996 0.3271 0.1068 -0.0831 - 315LEU HB1 5195 10.799 3.884 13.056 -2.0912 -1.4900 -1.0863 - 315LEU HB2 5196 10.762 3.943 12.888 0.3282 0.8291 -0.2730 - 315LEU CG 5197 10.626 4.020 13.037 0.1099 -0.4885 -0.1438 - 315LEU HG 5198 10.603 4.085 12.950 1.8624 -0.0824 -0.3110 - 315LEU CD1 5199 10.532 3.899 13.051 0.3663 -0.6322 0.3941 - 315LEU HD11 5200 10.423 3.919 13.041 0.2116 -1.6587 0.0211 - 315LEU HD12 5201 10.543 3.859 13.154 0.6587 1.5448 1.2065 - 315LEU HD13 5202 10.548 3.820 12.975 1.0699 0.9971 -1.1432 - 315LEU CD2 5203 10.606 4.100 13.167 0.9082 0.0970 -0.3746 - 315LEU HD21 5204 10.662 4.195 13.156 0.9155 0.2252 0.7515 - 315LEU HD22 5205 10.499 4.129 13.172 0.5104 -1.4773 0.2663 - 315LEU HD23 5206 10.639 4.037 13.253 0.0740 0.5023 0.2400 - 315LEU C 5207 10.931 4.075 13.147 -0.2984 -0.2544 0.3393 - 315LEU O 5208 10.907 4.144 13.246 0.6910 0.1368 0.3097 - 316TYR N 5209 11.019 3.975 13.163 0.2669 0.2739 0.6071 - 316TYR HN 5210 11.061 3.929 13.085 -0.3704 -1.3940 1.2351 - 316TYR CA 5211 11.065 3.936 13.293 0.1474 -0.4577 0.4268 - 316TYR HA 5212 11.081 4.027 13.348 0.1810 0.2891 -0.8048 - 316TYR CB 5213 10.954 3.850 13.354 0.0744 -0.3486 0.4537 - 316TYR HB1 5214 10.957 3.747 13.312 -0.2644 -0.0568 -0.2749 - 316TYR HB2 5215 10.852 3.886 13.331 0.5188 0.2511 -0.5443 - 316TYR CG 5216 10.945 3.833 13.502 -0.1473 0.4796 0.5356 - 316TYR CD1 5217 10.912 3.937 13.586 -0.1024 0.6775 0.2963 - 316TYR HD1 5218 10.909 4.037 13.545 1.3017 1.2730 1.6348 - 316TYR CE1 5219 10.906 3.923 13.723 0.2721 -0.4496 0.2039 - 316TYR HE1 5220 10.878 4.009 13.782 -1.6409 -0.2754 -0.9757 - 316TYR CZ 5221 10.935 3.799 13.776 -0.0131 -0.5482 0.1268 - 316TYR OH 5222 10.937 3.779 13.916 -0.0723 0.0007 0.1995 - 316TYR HH 5223 10.995 3.704 13.931 -1.4731 -0.7947 1.6167 - 316TYR CD2 5224 10.941 3.707 13.557 0.5949 0.0805 -0.3318 - 316TYR HD2 5225 10.949 3.620 13.494 -0.1100 -0.0059 -0.3048 - 316TYR CE2 5226 10.939 3.689 13.693 0.1571 -0.1732 -0.3774 - 316TYR HE2 5227 10.943 3.591 13.738 1.8120 0.4323 0.8048 - 316TYR C 5228 11.194 3.863 13.274 0.4863 0.3216 -0.3295 - 316TYR O 5229 11.213 3.801 13.169 0.7225 -0.4404 0.1697 - 317ALA N 5230 11.283 3.853 13.374 0.2123 0.1022 -0.1072 - 317ALA HN 5231 11.254 3.889 13.462 0.4346 -0.0841 0.0432 - 317ALA CA 5232 11.415 3.799 13.364 -0.0210 -0.3994 -0.6363 - 317ALA HA 5233 11.418 3.722 13.289 0.5467 0.2131 -1.2407 - 317ALA CB 5234 11.504 3.914 13.313 0.2585 -0.1850 0.3400 - 317ALA HB1 5235 11.610 3.895 13.285 1.2036 1.2138 2.9768 - 317ALA HB2 5236 11.459 3.960 13.222 -0.8693 -2.2442 -0.1409 - 317ALA HB3 5237 11.507 3.997 13.387 -0.2141 -1.2062 1.5144 - 317ALA C 5238 11.460 3.745 13.495 -0.7176 -0.0898 -0.2706 - 317ALA O 5239 11.427 3.805 13.597 0.3750 -0.0625 0.0581 - 318GLY N 5240 11.531 3.631 13.508 0.5577 0.6793 -0.4088 - 318GLY HN 5241 11.545 3.579 13.424 0.1837 1.7322 -1.1276 - 318GLY CA 5242 11.580 3.585 13.634 0.0664 0.1715 -0.4024 - 318GLY HA1 5243 11.604 3.671 13.694 -0.4032 0.1372 -0.1698 - 318GLY HA2 5244 11.509 3.519 13.682 0.2183 -1.0953 -1.9134 - 318GLY C 5245 11.706 3.507 13.618 -0.2284 -0.3112 -0.3790 - 318GLY O 5246 11.752 3.474 13.509 -0.1183 -0.2226 -0.3598 - 319MET N 5247 11.774 3.480 13.731 0.0830 -0.0489 -0.5037 - 319MET HN 5248 11.731 3.489 13.821 1.5731 1.9975 0.0165 - 319MET CA 5249 11.916 3.467 13.744 0.0514 -0.0108 -0.0578 - 319MET HA 5250 11.949 3.421 13.652 2.7755 -2.5314 2.1554 - 319MET CB 5251 11.987 3.603 13.745 -0.0918 0.0580 0.4068 - 319MET HB1 5252 11.956 3.655 13.652 -0.2149 0.5105 0.6995 - 319MET HB2 5253 11.939 3.656 13.830 2.4805 0.6873 1.4768 - 319MET CG 5254 12.140 3.604 13.754 -0.0432 -0.1330 -0.3770 - 319MET HG1 5255 12.174 3.578 13.856 -1.3076 -0.9353 -0.1466 - 319MET HG2 5256 12.188 3.527 13.690 -1.4592 -0.8930 -0.5320 - 319MET SD 5257 12.223 3.760 13.713 -0.0126 -0.0113 0.1550 - 319MET CE 5258 12.123 3.865 13.822 0.3743 0.1819 0.3160 - 319MET HE1 5259 12.161 3.970 13.825 0.5447 0.1317 -0.0363 - 319MET HE2 5260 12.014 3.864 13.800 0.5747 1.5454 -0.7853 - 319MET HE3 5261 12.131 3.830 13.927 -1.9589 -1.7962 -0.1520 - 319MET C 5262 11.972 3.382 13.854 -0.1570 0.2003 0.2125 - 319MET O 5263 11.932 3.392 13.970 0.4381 0.5105 0.3968 - 320ASP N 5264 12.072 3.297 13.828 0.2068 0.6097 0.2587 - 320ASP HN 5265 12.086 3.262 13.735 -2.0698 -0.0241 0.1523 - 320ASP CA 5266 12.154 3.233 13.927 -0.1424 0.1165 0.2407 - 320ASP HA 5267 12.089 3.217 14.012 2.5760 0.2097 2.3484 - 320ASP CB 5268 12.206 3.100 13.871 -0.1182 0.0117 0.5121 - 320ASP HB1 5269 12.125 3.053 13.812 -0.9146 1.4720 0.4499 - 320ASP HB2 5270 12.300 3.111 13.813 -0.1501 1.1593 0.6854 - 320ASP CG 5271 12.234 3.012 13.992 0.5179 -0.1090 0.2804 - 320ASP OD1 5272 12.254 2.890 13.968 -0.2058 -0.2632 0.4468 - 320ASP OD2 5273 12.250 3.068 14.104 -0.4591 0.6215 0.0597 - 320ASP C 5274 12.256 3.334 13.966 -0.0213 0.1216 -0.1062 - 320ASP O 5275 12.332 3.377 13.879 0.3871 -0.2672 0.0459 - 321ASP N 5276 12.248 3.387 14.090 -0.5372 0.3303 -0.2391 - 321ASP HN 5277 12.214 3.330 14.164 -0.3332 -1.1525 -1.2643 - 321ASP CA 5278 12.309 3.510 14.129 -0.3912 0.3158 -0.4227 - 321ASP HA 5279 12.266 3.578 14.056 -2.7777 -0.8868 -0.1506 - 321ASP CB 5280 12.259 3.543 14.271 -0.9565 -0.1104 -0.5226 - 321ASP HB1 5281 12.170 3.480 14.291 -1.1458 0.4196 0.3110 - 321ASP HB2 5282 12.331 3.519 14.352 2.1422 -0.1951 -3.2512 - 321ASP CG 5283 12.218 3.688 14.289 -0.0956 0.0436 0.2421 - 321ASP OD1 5284 12.173 3.722 14.402 -0.7910 0.3242 -0.1167 - 321ASP OD2 5285 12.209 3.770 14.194 -0.0458 0.0200 0.2171 - 321ASP C 5286 12.456 3.532 14.124 -0.3845 0.4287 0.1986 - 321ASP O 5287 12.507 3.631 14.072 0.3033 0.1671 0.3630 - 322ASP N 5288 12.541 3.440 14.173 -0.0638 0.6161 -0.0023 - 322ASP HN 5289 12.506 3.356 14.213 -1.0062 0.9714 -0.0924 - 322ASP CA 5290 12.682 3.461 14.188 0.0871 -0.3732 0.0064 - 322ASP HA 5291 12.696 3.565 14.216 0.6385 -0.2711 -0.6412 - 322ASP CB 5292 12.716 3.369 14.306 0.0931 -0.2557 0.0955 - 322ASP HB1 5293 12.624 3.339 14.361 0.4588 1.6192 1.7361 - 322ASP HB2 5294 12.779 3.282 14.279 -1.6898 -1.1715 -1.1454 - 322ASP CG 5295 12.801 3.449 14.404 0.0855 0.1497 -0.2218 - 322ASP OD1 5296 12.921 3.417 14.425 0.0581 0.4749 0.4379 - 322ASP OD2 5297 12.753 3.549 14.464 -0.3770 -0.1033 -0.1742 - 322ASP C 5298 12.772 3.425 14.075 -0.1603 -0.3708 -0.1874 - 322ASP O 5299 12.895 3.434 14.084 -0.2370 0.0211 0.5057 - 323PHE N 5300 12.709 3.386 13.963 -0.9266 0.0055 0.0992 - 323PHE HN 5301 12.610 3.384 13.962 -0.9468 0.9310 0.6349 - 323PHE CA 5302 12.778 3.335 13.849 -0.5643 0.4033 0.1484 - 323PHE HA 5303 12.875 3.296 13.878 -0.3955 0.0633 -0.8572 - 323PHE CB 5304 12.687 3.235 13.776 0.6326 -0.4453 -0.2065 - 323PHE HB1 5305 12.580 3.262 13.762 0.1072 -2.7200 -0.6495 - 323PHE HB2 5306 12.722 3.234 13.670 -1.1484 0.7028 -0.8200 - 323PHE CG 5307 12.708 3.098 13.828 -0.2140 -0.5275 -0.0670 - 323PHE CD1 5308 12.620 3.052 13.923 -0.1808 0.0270 0.2330 - 323PHE HD1 5309 12.554 3.121 13.973 -0.9193 -0.3406 -0.2493 - 323PHE CE1 5310 12.619 2.921 13.966 -0.0393 -0.0115 0.1092 - 323PHE HE1 5311 12.564 2.898 14.056 -0.5443 1.0938 0.0992 - 323PHE CZ 5312 12.697 2.833 13.896 0.5286 0.1631 0.5151 - 323PHE HZ 5313 12.690 2.727 13.917 -0.1661 0.3437 1.2127 - 323PHE CD2 5314 12.786 3.007 13.760 0.3867 -0.1564 0.1168 - 323PHE HD2 5315 12.845 3.041 13.677 -0.8021 -0.7553 -0.9924 - 323PHE CE2 5316 12.779 2.874 13.794 -0.1828 -0.2136 -0.2177 - 323PHE HE2 5317 12.834 2.790 13.753 -1.2732 -1.1151 0.1669 - 323PHE C 5318 12.805 3.445 13.753 -0.2893 0.1997 -0.0149 - 323PHE O 5319 12.848 3.422 13.640 -0.2320 -0.2571 0.1075 - 324LYS N 5320 12.790 3.570 13.800 0.2666 0.1091 0.4091 - 324LYS HN 5321 12.723 3.580 13.874 0.1785 0.2375 0.3138 - 324LYS CA 5322 12.807 3.695 13.732 -0.5517 0.3858 0.7068 - 324LYS HA 5323 12.756 3.695 13.636 1.6351 0.2449 -0.4559 - 324LYS CB 5324 12.733 3.810 13.802 -0.0709 0.6601 0.7492 - 324LYS HB1 5325 12.780 3.905 13.770 1.3931 -0.7531 -1.3219 - 324LYS HB2 5326 12.757 3.813 13.910 0.5230 -3.6045 0.7480 - 324LYS CG 5327 12.582 3.804 13.777 0.1057 0.1366 -0.2192 - 324LYS HG1 5328 12.543 3.706 13.812 0.3633 0.4857 1.0556 - 324LYS HG2 5329 12.563 3.808 13.668 0.5588 -2.8493 -0.4276 - 324LYS CD 5330 12.511 3.924 13.841 0.4300 0.1661 0.0851 - 324LYS HD1 5331 12.570 4.012 13.809 2.3341 -0.8047 0.9048 - 324LYS HD2 5332 12.406 3.927 13.805 0.0345 0.5917 1.2713 - 324LYS CE 5333 12.501 3.909 13.993 -0.4364 -0.3349 -0.0184 - 324LYS HE1 5334 12.422 3.836 14.021 -1.1837 0.8131 0.8305 - 324LYS HE2 5335 12.603 3.889 14.033 -0.2254 0.2524 -0.2659 - 324LYS NZ 5336 12.458 4.036 14.054 0.0309 -0.3565 0.3432 - 324LYS HZ1 5337 12.373 4.083 14.017 0.4974 -0.5655 -0.9841 - 324LYS HZ2 5338 12.541 4.100 14.052 -0.0149 -0.3209 -0.3407 - 324LYS HZ3 5339 12.440 4.001 14.150 -0.4714 1.0916 0.7789 - 324LYS C 5340 12.950 3.731 13.715 -0.6306 0.1496 -0.5182 - 324LYS O 5341 12.996 3.838 13.756 0.5532 -0.3854 -0.4242 - 325ARG N 5342 13.028 3.652 13.639 -0.2316 -0.0805 0.1289 - 325ARG HN 5343 12.977 3.571 13.610 -0.1065 -0.1990 0.2457 - 325ARG CA 5344 13.168 3.669 13.617 -0.1736 -0.7701 -0.1022 - 325ARG HA 5345 13.202 3.755 13.673 -0.2844 0.5894 -2.1360 - 325ARG CB 5346 13.242 3.555 13.690 0.1964 -0.4034 0.0889 - 325ARG HB1 5347 13.331 3.515 13.635 -0.9988 1.2657 -3.0809 - 325ARG HB2 5348 13.172 3.470 13.703 -0.7380 0.4996 0.9576 - 325ARG CG 5349 13.301 3.594 13.826 -0.1111 0.0899 0.0831 - 325ARG HG1 5350 13.345 3.696 13.819 -0.7187 0.4804 2.0891 - 325ARG HG2 5351 13.382 3.526 13.860 -0.5230 -0.7404 -0.5889 - 325ARG CD 5352 13.193 3.599 13.934 0.2519 -0.2341 0.4619 - 325ARG HD1 5353 13.170 3.495 13.964 -2.5393 0.2168 -0.0918 - 325ARG HD2 5354 13.099 3.644 13.896 -1.1228 -1.3219 2.5596 - 325ARG NE 5355 13.251 3.651 14.061 0.8197 0.2089 0.0177 - 325ARG HE 5356 13.321 3.722 14.059 0.7930 0.2995 2.2951 - 325ARG CZ 5357 13.197 3.629 14.184 -0.1080 -0.0865 -0.4358 - 325ARG NH1 5358 13.113 3.529 14.222 -0.0624 0.2012 0.4428 - 325ARG HH11 5359 13.071 3.534 14.312 1.0424 -0.4877 0.9897 - 325ARG HH12 5360 13.060 3.469 14.161 3.6563 -0.1835 -2.4623 - 325ARG NH2 5361 13.213 3.726 14.279 -0.4018 -0.4221 -0.0385 - 325ARG HH21 5362 13.170 3.716 14.368 2.5181 0.4818 1.5120 - 325ARG HH22 5363 13.247 3.814 14.245 -2.8556 0.3538 -0.5041 - 325ARG C 5364 13.223 3.691 13.481 -0.3874 0.6614 0.0417 - 325ARG O 5365 13.342 3.717 13.464 -0.0831 -0.8715 -0.1676 - 326TYR N 5366 13.163 3.678 13.361 0.4202 -0.1580 -0.2751 - 326TYR HN 5367 13.232 3.683 13.289 2.2578 -1.8959 1.3500 - 326TYR CA 5368 13.031 3.654 13.311 0.2058 0.2881 0.0515 - 326TYR HA 5369 13.028 3.669 13.204 2.0413 -1.6967 -0.2988 - 326TYR CB 5370 12.984 3.508 13.327 0.3942 0.2052 -0.1739 - 326TYR HB1 5371 12.920 3.496 13.237 1.4390 0.9289 -1.0346 - 326TYR HB2 5372 12.920 3.486 13.415 1.1151 1.1747 0.6159 - 326TYR CG 5373 13.088 3.402 13.331 0.6521 0.4976 0.8503 - 326TYR CD1 5374 13.116 3.328 13.444 -0.4381 0.0978 0.8695 - 326TYR HD1 5375 13.045 3.328 13.524 -1.1740 2.1804 0.1986 - 326TYR CE1 5376 13.233 3.255 13.453 -0.1963 0.3072 -0.4671 - 326TYR HE1 5377 13.248 3.217 13.553 1.5405 0.5749 -0.6362 - 326TYR CZ 5378 13.314 3.245 13.343 0.3524 -0.3104 0.0032 - 326TYR OH 5379 13.434 3.172 13.353 0.4231 -0.1885 0.0662 - 326TYR HH 5380 13.435 3.128 13.438 -0.3561 0.9688 0.6772 - 326TYR CD2 5381 13.172 3.398 13.222 -0.4148 -0.6433 0.0631 - 326TYR HD2 5382 13.154 3.457 13.133 -0.4925 -0.3609 0.2573 - 326TYR CE2 5383 13.282 3.316 13.229 -0.0847 -0.1952 0.1973 - 326TYR HE2 5384 13.335 3.297 13.138 -0.6666 -0.6836 -0.0452 - 326TYR C 5385 12.920 3.744 13.352 -0.1207 -0.2099 0.2295 - 326TYR O 5386 12.823 3.699 13.412 0.0695 -0.7870 0.1116 - 327ASN N 5387 12.919 3.871 13.307 -0.5793 -0.4315 -0.3687 - 327ASN HN 5388 12.995 3.914 13.260 1.8498 -1.9341 2.2144 - 327ASN CA 5389 12.799 3.947 13.324 -0.0623 0.1333 0.7274 - 327ASN HA 5390 12.768 3.919 13.423 1.8736 -2.9355 0.4657 - 327ASN CB 5391 12.825 4.098 13.314 -0.1152 0.0919 -0.1351 - 327ASN HB1 5392 12.870 4.120 13.215 1.2790 0.0740 0.4772 - 327ASN HB2 5393 12.731 4.157 13.317 -0.8153 -1.2207 4.1628 - 327ASN CG 5394 12.924 4.150 13.418 -0.2175 0.2813 -0.1288 - 327ASN OD1 5395 12.986 4.085 13.502 -0.8526 -0.3770 -0.1770 - 327ASN ND2 5396 12.925 4.286 13.425 -0.3003 0.2783 -0.1011 - 327ASN HD21 5397 13.003 4.320 13.478 1.2773 -1.5809 -1.2382 - 327ASN HD22 5398 12.871 4.343 13.364 0.2978 0.5515 -0.3814 - 327ASN C 5399 12.689 3.897 13.236 0.3030 0.8116 -0.1249 - 327ASN O 5400 12.708 3.904 13.115 -0.9380 0.0956 -0.3600 - 328ALA N 5401 12.579 3.853 13.300 0.2643 0.7505 -0.2407 - 328ALA HN 5402 12.570 3.881 13.395 -0.8617 2.6643 -0.9053 - 328ALA CA 5403 12.500 3.749 13.243 0.5664 0.3838 0.0155 - 328ALA HA 5404 12.544 3.709 13.153 0.9509 2.4209 -0.7088 - 328ALA CB 5405 12.489 3.630 13.340 0.9561 0.2183 -0.1438 - 328ALA HB1 5406 12.584 3.596 13.387 -0.5253 0.5914 3.1376 - 328ALA HB2 5407 12.441 3.536 13.307 -0.9001 1.4509 -1.0096 - 328ALA HB3 5408 12.435 3.664 13.431 -0.5783 -0.2709 -0.8712 - 328ALA C 5409 12.378 3.811 13.185 0.2556 0.0718 0.3134 - 328ALA O 5410 12.378 3.816 13.062 -0.0806 -0.3385 0.2916 - 329PRO N 5411 12.271 3.861 13.240 0.1560 -0.2493 0.3859 - 329PRO CD 5412 12.235 3.843 13.380 0.1530 -0.1585 0.4014 - 329PRO HD1 5413 12.265 3.752 13.435 1.8507 0.3259 0.2740 - 329PRO HD2 5414 12.268 3.937 13.429 -0.1471 0.3452 -0.3456 - 329PRO CA 5415 12.159 3.920 13.173 0.4020 0.3750 0.5319 - 329PRO HA 5416 12.131 3.841 13.104 -3.6664 0.3702 2.1487 - 329PRO CB 5417 12.052 3.954 13.276 0.5472 0.1751 0.7594 - 329PRO HB1 5418 12.068 4.054 13.322 -0.1781 0.4913 0.3106 - 329PRO HB2 5419 11.953 3.948 13.227 0.9492 -2.9310 0.3147 - 329PRO CG 5420 12.082 3.839 13.373 0.1553 -0.2628 0.3524 - 329PRO HG1 5421 12.053 3.743 13.325 -1.1961 0.7484 -0.8538 - 329PRO HG2 5422 12.028 3.851 13.469 2.4044 2.9438 1.2186 - 329PRO C 5423 12.202 4.041 13.097 0.1540 0.0704 -0.0970 - 329PRO O 5424 12.124 4.081 13.010 0.4062 0.3476 -0.1967 - 330ILE N 5425 12.327 4.088 13.114 0.1741 -0.0962 0.1662 - 330ILE HN 5426 12.386 4.040 13.179 0.1984 -0.4033 -0.0817 - 330ILE CA 5427 12.387 4.188 13.032 0.5664 -0.6373 -0.2013 - 330ILE HA 5428 12.311 4.265 13.024 0.9943 -0.0818 0.9848 - 330ILE CB 5429 12.506 4.251 13.098 -0.0262 -0.1152 0.3817 - 330ILE HB 5430 12.522 4.210 13.200 0.8671 -3.5727 -1.1298 - 330ILE CG2 5431 12.643 4.221 13.034 -0.1051 0.3449 0.0118 - 330ILE HG21 5432 12.659 4.243 12.926 -0.8568 0.0205 -0.1636 - 330ILE HG22 5433 12.648 4.111 13.049 1.8310 0.5280 0.7771 - 330ILE HG23 5434 12.724 4.279 13.084 0.4928 0.1233 -0.6869 - 330ILE CG1 5435 12.490 4.402 13.118 -0.0236 -0.0512 -0.1145 - 330ILE HG11 5436 12.590 4.439 13.149 -0.5894 1.3474 0.0656 - 330ILE HG12 5437 12.473 4.444 13.017 -1.9561 1.3637 0.7688 - 330ILE CD 5438 12.390 4.441 13.227 -0.0168 -0.6234 0.0979 - 330ILE HD1 5439 12.289 4.407 13.196 0.1814 -1.4670 0.3938 - 330ILE HD2 5440 12.398 4.551 13.235 0.2844 -0.5551 -1.1910 - 330ILE HD3 5441 12.428 4.397 13.322 1.6313 0.4030 -0.0918 - 330ILE C 5442 12.415 4.138 12.895 -0.1560 -0.0899 -0.5576 - 330ILE O 5443 12.392 4.212 12.799 -0.0309 0.7086 0.0406 - 331LEU N 5444 12.449 4.009 12.881 0.1624 -0.0777 0.0787 - 331LEU HN 5445 12.459 3.946 12.958 0.3559 -1.4601 -1.0748 - 331LEU CA 5446 12.444 3.950 12.750 0.3879 -0.0516 0.0631 - 331LEU HA 5447 12.494 4.020 12.684 1.0611 -1.0240 -0.4432 - 331LEU CB 5448 12.523 3.819 12.747 0.3137 -0.1152 0.6251 - 331LEU HB1 5449 12.629 3.831 12.776 0.1458 2.4588 0.1432 - 331LEU HB2 5450 12.481 3.739 12.811 -0.2632 -0.2461 0.0861 - 331LEU CG 5451 12.523 3.761 12.604 0.2664 0.4864 0.3725 - 331LEU HG 5452 12.418 3.730 12.583 0.3460 -0.5393 1.4402 - 331LEU CD1 5453 12.614 3.637 12.602 -0.1224 0.2042 0.2796 - 331LEU HD11 5454 12.721 3.659 12.582 -0.1506 1.0252 1.0233 - 331LEU HD12 5455 12.598 3.570 12.689 -2.6426 -1.9682 -1.8182 - 331LEU HD13 5456 12.581 3.571 12.519 2.5020 0.0690 -0.6751 - 331LEU CD2 5457 12.567 3.858 12.493 -0.0097 -0.0315 -0.1865 - 331LEU HD21 5458 12.550 3.807 12.396 -0.1177 -1.0287 0.3586 - 331LEU HD22 5459 12.677 3.877 12.494 0.3263 -1.9081 -0.4159 - 331LEU HD23 5460 12.508 3.949 12.473 1.7003 0.4881 -2.9628 - 331LEU C 5461 12.303 3.935 12.703 0.5041 -0.5584 -0.1319 - 331LEU O 5462 12.273 3.959 12.586 0.2809 0.7254 0.1875 - 332THR N 5463 12.213 3.888 12.791 0.1002 -0.3105 -0.4268 - 332THR HN 5464 12.238 3.872 12.886 0.1505 -3.1786 -0.8968 - 332THR CA 5465 12.077 3.877 12.748 -0.1570 -0.0628 0.2881 - 332THR HA 5466 12.083 3.811 12.663 1.3292 -0.1991 0.5026 - 332THR CB 5467 11.971 3.815 12.835 -0.2388 -0.3047 0.0173 - 332THR HB 5468 11.873 3.807 12.781 1.5992 -4.2207 -2.7652 - 332THR OG1 5469 11.933 3.894 12.947 -0.1515 0.0922 -0.2363 - 332THR HG1 5470 11.996 3.967 12.950 -0.1041 0.0164 0.7467 - 332THR CG2 5471 12.000 3.676 12.892 -0.3856 -0.3852 -0.1139 - 332THR HG21 5472 12.016 3.607 12.806 -0.3068 -0.2271 -0.2208 - 332THR HG22 5473 11.910 3.639 12.947 0.0327 -3.4380 -1.4380 - 332THR HG23 5474 12.077 3.673 12.971 -0.7523 -1.2007 0.2136 - 332THR C 5475 12.015 4.001 12.695 0.0132 -0.0839 0.0423 - 332THR O 5476 11.936 3.984 12.602 0.1363 0.2312 -0.1209 - 333TRP N 5477 12.040 4.122 12.746 -0.2568 -0.0237 0.0223 - 333TRP HN 5478 12.078 4.137 12.838 -0.1752 -1.9746 0.3043 - 333TRP CA 5479 11.979 4.237 12.687 -0.4365 -0.2180 -0.1615 - 333TRP HA 5480 11.875 4.211 12.689 -0.2535 -0.8683 0.9147 - 333TRP CB 5481 11.983 4.368 12.767 0.1865 0.0687 -0.6561 - 333TRP HB1 5482 11.968 4.343 12.874 2.2126 0.2871 -0.3231 - 333TRP HB2 5483 12.086 4.409 12.761 -1.0413 3.0607 -1.6169 - 333TRP CG 5484 11.875 4.459 12.718 -0.2085 -0.4990 -0.8506 - 333TRP CD1 5485 11.748 4.436 12.762 -0.1351 -0.6272 -0.7199 - 333TRP HD1 5486 11.726 4.365 12.841 -0.9344 -0.7203 -1.0185 - 333TRP NE1 5487 11.663 4.522 12.697 0.1519 -0.1379 -0.4628 - 333TRP HE1 5488 11.574 4.552 12.722 -0.0037 -0.8084 -0.1886 - 333TRP CE2 5489 11.737 4.600 12.612 0.2801 -0.0364 -0.2523 - 333TRP CD2 5490 11.871 4.576 12.636 0.2704 0.0993 -0.0239 - 333TRP CE3 5491 11.967 4.646 12.569 -0.0893 0.5953 -0.0107 - 333TRP HE3 5492 12.071 4.624 12.583 0.1372 1.2718 -0.6337 - 333TRP CZ3 5493 11.928 4.752 12.490 0.0805 0.5907 -0.1127 - 333TRP HZ3 5494 12.007 4.810 12.445 1.3912 0.5266 2.0802 - 333TRP CZ2 5495 11.698 4.712 12.544 -0.5008 -0.2813 -0.2074 - 333TRP HZ2 5496 11.597 4.748 12.539 -0.8852 -1.2349 0.4868 - 333TRP CH2 5497 11.796 4.789 12.485 -0.2652 -0.6548 -0.2830 - 333TRP HH2 5498 11.764 4.879 12.435 0.6086 -0.2421 -0.1051 - 333TRP C 5499 12.020 4.269 12.547 -0.0699 0.0849 0.0067 - 333TRP O 5500 11.932 4.293 12.465 0.1995 0.2297 -0.2328 - 334TYR N 5501 12.150 4.265 12.512 -0.1843 -0.1498 -0.3720 - 334TYR HN 5502 12.215 4.247 12.585 -1.7217 2.3275 1.5809 - 334TYR CA 5503 12.195 4.285 12.378 0.0545 0.8561 -0.1453 - 334TYR HA 5504 12.157 4.378 12.339 -2.5204 -0.4750 -0.8965 - 334TYR CB 5505 12.348 4.293 12.369 0.0652 1.0212 -0.0116 - 334TYR HB1 5506 12.396 4.195 12.384 -0.3509 0.5732 -1.6102 - 334TYR HB2 5507 12.378 4.364 12.449 1.4670 0.3705 0.0335 - 334TYR CG 5508 12.381 4.354 12.237 0.0550 0.2651 -0.3562 - 334TYR CD1 5509 12.412 4.273 12.130 0.6693 -0.0540 0.0540 - 334TYR HD1 5510 12.386 4.169 12.139 1.2259 -0.1374 0.7754 - 334TYR CE1 5511 12.466 4.331 12.018 0.3515 0.2695 0.0673 - 334TYR HE1 5512 12.495 4.266 11.936 -1.6636 -0.2901 -0.2147 - 334TYR CZ 5513 12.475 4.467 12.002 -0.1379 0.3242 0.2768 - 334TYR OH 5514 12.534 4.517 11.884 -0.2576 0.2041 0.1617 - 334TYR HH 5515 12.591 4.592 11.906 -0.1354 0.3313 -0.5938 - 334TYR CD2 5516 12.399 4.490 12.224 0.5735 0.2620 0.2767 - 334TYR HD2 5517 12.385 4.553 12.310 0.6766 -0.7532 1.0335 - 334TYR CE2 5518 12.450 4.548 12.110 0.2558 0.4819 0.2417 - 334TYR HE2 5519 12.461 4.655 12.101 -1.0304 0.8955 3.3491 - 334TYR C 5520 12.146 4.187 12.276 0.1466 0.9555 -0.2758 - 334TYR O 5521 12.107 4.218 12.164 0.4947 0.2392 -0.6057 - 335GLU N 5522 12.152 4.060 12.321 -0.1182 0.7692 -0.7793 - 335GLU HN 5523 12.182 4.040 12.413 -0.2084 -2.9210 -1.5390 - 335GLU CA 5524 12.109 3.954 12.235 0.1928 -0.0986 0.1479 - 335GLU HA 5525 12.136 3.980 12.134 -1.9560 1.7551 0.0502 - 335GLU CB 5526 12.179 3.820 12.267 -0.4707 -0.4919 -0.0493 - 335GLU HB1 5527 12.188 3.807 12.377 2.5202 -0.1100 -0.2506 - 335GLU HB2 5528 12.118 3.736 12.226 -1.3776 0.4099 -0.5796 - 335GLU CG 5529 12.320 3.821 12.210 -0.4807 0.2797 -0.0812 - 335GLU HG1 5530 12.374 3.909 12.251 1.4464 -1.1091 0.3825 - 335GLU HG2 5531 12.383 3.734 12.241 -0.5009 0.3306 0.0886 - 335GLU CD 5532 12.321 3.833 12.058 0.1021 -0.3862 -0.1339 - 335GLU OE1 5533 12.257 3.745 11.994 -0.2420 -0.0403 -0.2627 - 335GLU OE2 5534 12.388 3.923 12.001 0.3305 -0.3136 0.2425 - 335GLU C 5535 11.961 3.942 12.228 0.2226 -0.2898 -0.2577 - 335GLU O 5536 11.912 3.894 12.126 -0.1186 -0.0627 -0.1956 - 336THR N 5537 11.881 3.990 12.325 0.1815 -0.0878 -0.3924 - 336THR HN 5538 11.922 4.024 12.409 -0.3979 -0.3916 0.0124 - 336THR CA 5539 11.741 4.009 12.302 0.1712 0.2618 -0.0344 - 336THR HA 5540 11.709 3.922 12.247 1.6236 -0.4984 0.3203 - 336THR CB 5541 11.656 4.030 12.423 -0.1234 0.1070 -0.2250 - 336THR HB 5542 11.560 4.072 12.386 -0.1035 -1.1408 -1.7046 - 336THR OG1 5543 11.715 4.103 12.530 -0.2281 0.1554 -0.1833 - 336THR HG1 5544 11.794 4.051 12.547 0.6546 0.4382 -3.2372 - 336THR CG2 5545 11.613 3.892 12.476 -0.4389 0.2076 -0.1939 - 336THR HG21 5546 11.544 3.910 12.561 0.9471 0.3877 0.9083 - 336THR HG22 5547 11.574 3.826 12.396 -0.3779 2.0925 -1.7886 - 336THR HG23 5548 11.704 3.841 12.516 -1.7555 -2.7571 -0.9438 - 336THR C 5549 11.721 4.123 12.207 -0.0947 0.0357 -0.2528 - 336THR O 5550 11.642 4.110 12.114 -0.2049 0.2848 -0.1902 - 337ALA N 5551 11.786 4.240 12.219 -0.5588 0.2672 0.0490 - 337ALA HN 5552 11.849 4.252 12.296 -1.3399 1.0031 0.5791 - 337ALA CA 5553 11.761 4.354 12.137 -0.9491 -0.0974 -0.3458 - 337ALA HA 5554 11.656 4.377 12.146 -1.1663 -0.7356 -1.3207 - 337ALA CB 5555 11.845 4.472 12.189 -0.6623 -0.2928 -0.3702 - 337ALA HB1 5556 11.953 4.454 12.171 -0.4272 0.3871 0.3565 - 337ALA HB2 5557 11.814 4.567 12.141 0.2670 1.3852 2.3358 - 337ALA HB3 5558 11.840 4.488 12.299 -0.8666 0.8380 -0.5402 - 337ALA C 5559 11.795 4.336 11.993 0.5049 0.2207 -0.0569 - 337ALA O 5560 11.713 4.381 11.913 0.1860 -0.4584 -0.1014 - 338ARG N 5561 11.909 4.273 11.960 0.5156 0.0976 0.2186 - 338ARG HN 5562 11.978 4.250 12.028 0.1106 -0.1621 0.5434 - 338ARG CA 5563 11.938 4.256 11.821 -0.3736 0.1722 0.0191 - 338ARG HA 5564 11.908 4.346 11.769 0.7876 1.0166 0.8056 - 338ARG CB 5565 12.087 4.222 11.804 -0.4914 -0.5220 0.3634 - 338ARG HB1 5566 12.105 4.115 11.826 0.2344 -0.3606 0.5641 - 338ARG HB2 5567 12.142 4.282 11.878 0.1723 -1.2026 0.4133 - 338ARG CG 5568 12.127 4.256 11.660 -0.6449 -0.8594 0.2398 - 338ARG HG1 5569 12.146 4.365 11.665 -1.6839 -0.4877 -3.4065 - 338ARG HG2 5570 12.050 4.233 11.583 -0.3152 -0.6937 -0.1346 - 338ARG CD 5571 12.254 4.191 11.605 -0.4676 -0.2543 -0.0949 - 338ARG HD1 5572 12.294 4.238 11.512 -0.8984 -0.0097 -0.1602 - 338ARG HD2 5573 12.322 4.197 11.692 -0.2903 -0.1363 -0.2473 - 338ARG NE 5574 12.220 4.048 11.578 -0.0809 -0.4322 0.3898 - 338ARG HE 5575 12.210 3.986 11.656 1.6015 0.6268 1.4470 - 338ARG CZ 5576 12.197 3.995 11.454 -0.2515 0.5123 0.0134 - 338ARG NH1 5577 12.167 3.862 11.456 -0.6140 0.5928 -0.1962 - 338ARG HH11 5578 12.138 3.817 11.371 0.7708 -0.0014 -0.3577 - 338ARG HH12 5579 12.196 3.810 11.536 4.5880 1.4599 -1.5090 - 338ARG NH2 5580 12.188 4.065 11.337 0.7086 0.1450 -0.2772 - 338ARG HH21 5581 12.150 4.012 11.261 0.3947 -0.3948 0.2489 - 338ARG HH22 5582 12.183 4.164 11.347 1.3418 -0.0905 2.5559 - 338ARG C 5583 11.867 4.143 11.756 -0.4950 0.2388 0.0426 - 338ARG O 5584 11.824 4.153 11.641 0.0095 0.7015 -0.1071 - 339TYR N 5585 11.850 4.029 11.826 0.5838 -0.0404 -0.1478 - 339TYR HN 5586 11.904 4.021 11.909 -1.3722 -0.5172 1.0792 - 339TYR CA 5587 11.791 3.914 11.765 -0.0997 0.5092 -0.5300 - 339TYR HA 5588 11.815 3.921 11.660 -0.6370 1.9376 -0.5480 - 339TYR CB 5589 11.842 3.780 11.822 -1.2038 0.1244 -0.4611 - 339TYR HB1 5590 11.950 3.792 11.843 -1.2339 0.1918 -0.3264 - 339TYR HB2 5591 11.794 3.756 11.920 -1.8974 0.5525 -0.6918 - 339TYR CG 5592 11.826 3.661 11.733 -0.1892 -0.3221 -0.0355 - 339TYR CD1 5593 11.799 3.539 11.789 0.3321 -0.0776 0.7573 - 339TYR HD1 5594 11.808 3.528 11.896 -0.5435 0.8752 0.9299 - 339TYR CE1 5595 11.761 3.430 11.714 -0.3240 0.5358 0.1991 - 339TYR HE1 5596 11.748 3.334 11.763 0.8942 0.0941 -0.3435 - 339TYR CZ 5597 11.744 3.447 11.579 0.2317 -0.2501 0.0195 - 339TYR OH 5598 11.698 3.344 11.494 0.1199 -0.4522 0.3394 - 339TYR HH 5599 11.636 3.293 11.547 0.1580 -2.1019 -1.1950 - 339TYR CD2 5600 11.821 3.674 11.596 0.3608 -0.1236 -0.0490 - 339TYR HD2 5601 11.847 3.767 11.548 0.3907 0.7195 1.5922 - 339TYR CE2 5602 11.779 3.567 11.521 0.3810 -0.2479 0.1262 - 339TYR HE2 5603 11.770 3.587 11.415 -0.3030 -0.1545 0.1983 - 339TYR C 5604 11.644 3.932 11.762 -0.2882 -0.6829 0.6240 - 339TYR O 5605 11.580 3.883 11.669 0.7973 -0.7453 -0.0718 - 340ALA N 5606 11.584 4.011 11.853 -0.1201 -0.1113 0.2306 - 340ALA HN 5607 11.641 4.051 11.925 0.8231 0.1419 -0.6510 - 340ALA CA 5608 11.451 4.063 11.849 -0.1218 -0.1285 -0.2126 - 340ALA HA 5609 11.383 3.981 11.834 -0.7358 0.1555 1.0658 - 340ALA CB 5610 11.399 4.126 11.979 -0.0970 -0.6579 0.0529 - 340ALA HB1 5611 11.382 4.055 12.063 -0.9899 -2.0003 -1.2390 - 340ALA HB2 5612 11.297 4.165 11.957 0.3047 1.2019 1.4832 - 340ALA HB3 5613 11.454 4.214 12.018 -2.0580 -0.3070 2.0450 - 340ALA C 5614 11.427 4.155 11.734 -0.0334 -0.0486 -0.1605 - 340ALA O 5615 11.320 4.152 11.674 -0.1480 -0.2773 0.0518 - 341PHE N 5616 11.527 4.237 11.698 0.1231 -0.1102 0.1353 - 341PHE HN 5617 11.606 4.229 11.759 0.5717 -0.2789 -0.4633 - 341PHE CA 5618 11.529 4.318 11.580 -0.0776 0.2254 0.3695 - 341PHE HA 5619 11.440 4.378 11.583 0.1800 0.6534 -0.5175 - 341PHE CB 5620 11.649 4.414 11.581 0.2559 -0.1794 -0.1596 - 341PHE HB1 5621 11.750 4.368 11.576 0.9105 1.3340 -0.7578 - 341PHE HB2 5622 11.644 4.479 11.671 1.5124 0.2803 -0.4273 - 341PHE CG 5623 11.644 4.505 11.464 -0.2763 -0.6059 -0.4763 - 341PHE CD1 5624 11.726 4.494 11.354 -0.0796 -0.5369 -0.3277 - 341PHE HD1 5625 11.801 4.417 11.345 2.0633 1.3868 0.9605 - 341PHE CE1 5626 11.697 4.568 11.242 -0.1546 0.2461 0.2043 - 341PHE HE1 5627 11.770 4.569 11.162 1.3214 -1.3232 1.5374 - 341PHE CZ 5628 11.592 4.657 11.237 -0.4618 -0.1476 -0.2100 - 341PHE HZ 5629 11.586 4.718 11.148 -0.6870 -0.5896 -0.4988 - 341PHE CD2 5630 11.536 4.591 11.454 0.1898 0.0106 -0.2558 - 341PHE HD2 5631 11.456 4.591 11.525 -1.5085 -0.1298 -2.1661 - 341PHE CE2 5632 11.508 4.670 11.345 0.2033 0.6651 0.2205 - 341PHE HE2 5633 11.425 4.739 11.352 0.7855 1.3713 0.1600 - 341PHE C 5634 11.516 4.238 11.454 -0.0784 0.1915 0.3790 - 341PHE O 5635 11.450 4.282 11.360 0.4648 0.0910 -0.0469 - 342GLU N 5636 11.577 4.118 11.456 -0.5880 -0.0672 0.6300 - 342GLU HN 5637 11.626 4.083 11.535 -0.1961 -0.4986 0.1950 - 342GLU CA 5638 11.581 4.019 11.353 -0.1027 0.1372 0.4576 - 342GLU HA 5639 11.616 4.069 11.264 0.0998 -0.6193 0.1194 - 342GLU CB 5640 11.682 3.906 11.379 -0.4100 -0.2943 -0.2650 - 342GLU HB1 5641 11.724 3.935 11.477 1.2378 0.3817 -1.1675 - 342GLU HB2 5642 11.632 3.807 11.394 -0.7741 -0.0771 -0.0333 - 342GLU CG 5643 11.789 3.901 11.270 0.3199 0.0686 0.4466 - 342GLU HG1 5644 11.805 4.001 11.223 -2.1563 0.5890 0.7078 - 342GLU HG2 5645 11.879 3.856 11.317 -0.2464 -0.8421 0.6678 - 342GLU CD 5646 11.740 3.811 11.158 0.8614 0.0472 0.2200 - 342GLU OE1 5647 11.744 3.860 11.042 -0.0463 -0.4829 -0.0383 - 342GLU OE2 5648 11.711 3.690 11.178 -0.2403 0.3013 0.2191 - 342GLU C 5649 11.444 3.969 11.325 -0.1334 0.4471 0.0508 - 342GLU O 5650 11.410 3.955 11.207 0.0775 -0.5348 0.1129 - 343ARG N 5651 11.359 3.949 11.427 0.0874 -0.1912 0.1193 - 343ARG HN 5652 11.394 3.965 11.519 -1.2568 -0.4759 0.6863 - 343ARG CA 5653 11.218 3.934 11.408 0.1412 -0.0744 -0.4135 - 343ARG HA 5654 11.216 3.858 11.331 -3.0085 0.7874 -1.1773 - 343ARG CB 5655 11.150 3.882 11.536 0.2817 0.3256 -0.1667 - 343ARG HB1 5656 11.145 3.961 11.615 1.8308 -1.0442 1.3253 - 343ARG HB2 5657 11.048 3.852 11.505 0.5598 1.3832 -2.1458 - 343ARG CG 5658 11.220 3.755 11.587 0.1770 0.4585 0.3264 - 343ARG HG1 5659 11.233 3.701 11.491 -1.5324 2.1374 -0.8772 - 343ARG HG2 5660 11.317 3.790 11.628 -0.5244 1.6418 0.9839 - 343ARG CD 5661 11.148 3.671 11.692 -0.0384 0.0528 -0.1467 - 343ARG HD1 5662 11.060 3.613 11.656 -0.5392 0.9157 -0.3313 - 343ARG HD2 5663 11.229 3.601 11.722 -1.0716 -1.9178 -1.9344 - 343ARG NE 5664 11.109 3.767 11.799 -0.0362 -0.0772 -0.0268 - 343ARG HE 5665 11.081 3.860 11.777 1.2918 0.2399 -0.3750 - 343ARG CZ 5666 11.117 3.747 11.934 -1.2775 -0.2600 0.0225 - 343ARG NH1 5667 11.128 3.620 11.985 -0.0294 0.0869 0.6397 - 343ARG HH11 5668 11.123 3.541 11.924 0.1501 -0.4983 1.3842 - 343ARG HH12 5669 11.140 3.598 12.081 -1.1593 -1.2585 0.4733 - 343ARG NH2 5670 11.109 3.854 12.019 0.6036 -0.4104 0.3864 - 343ARG HH21 5671 11.099 3.946 11.981 0.7031 -0.6304 -0.1675 - 343ARG HH22 5672 11.126 3.857 12.117 2.2969 0.7991 0.0729 - 343ARG C 5673 11.153 4.058 11.357 0.4384 0.5433 0.7125 - 343ARG O 5674 11.199 4.133 11.272 0.3547 0.3201 0.4647 - 344GLY N 5675 11.028 4.079 11.403 0.3241 0.4925 0.3939 - 344GLY HN 5676 10.984 4.021 11.472 0.5939 -0.9289 -0.6076 - 344GLY CA 5677 10.944 4.187 11.361 0.2817 0.3562 0.1215 - 344GLY HA1 5678 10.964 4.204 11.256 -1.6311 1.1116 -0.1144 - 344GLY HA2 5679 10.842 4.160 11.383 -0.5933 3.8370 0.4203 - 344GLY C 5680 10.976 4.319 11.423 0.3150 0.3319 0.1468 - 344GLY O 5681 10.937 4.423 11.371 -0.0082 0.0393 -0.1937 - 345MET N 5682 11.039 4.313 11.541 -0.1351 -0.5183 0.3540 - 345MET HN 5683 11.078 4.227 11.574 0.8837 -0.2367 -0.1089 - 345MET CA 5684 11.048 4.426 11.628 0.3360 0.0894 -0.4861 - 345MET HA 5685 10.950 4.466 11.646 0.4636 0.1869 -0.0100 - 345MET CB 5686 11.106 4.382 11.764 0.5949 0.1450 -0.5626 - 345MET HB1 5687 11.197 4.327 11.733 0.8841 0.1379 0.2940 - 345MET HB2 5688 11.042 4.299 11.800 1.5827 0.2778 1.5014 - 345MET CG 5689 11.132 4.492 11.867 -0.4580 0.4239 -0.6062 - 345MET HG1 5690 11.140 4.436 11.962 -2.4151 -0.9185 -1.2157 - 345MET HG2 5691 11.033 4.542 11.881 0.3749 1.3621 1.9549 - 345MET SD 5692 11.272 4.608 11.858 -0.0526 0.0072 0.4474 - 345MET CE 5693 11.401 4.483 11.884 -0.0380 -0.0836 -0.0491 - 345MET HE1 5694 11.353 4.386 11.863 0.0065 -0.4043 1.3338 - 345MET HE2 5695 11.483 4.490 11.809 -0.3717 -1.6560 -0.5560 - 345MET HE3 5696 11.442 4.487 11.988 -0.5022 0.5503 0.1074 - 345MET C 5697 11.108 4.553 11.578 -0.0031 0.4414 0.0030 - 345MET O 5698 11.214 4.548 11.516 0.2671 -0.9744 0.5744 - 346VAL N 5699 11.047 4.668 11.610 -0.7511 0.1735 -0.4642 - 346VAL HN 5700 10.957 4.665 11.655 -0.4814 -1.2438 0.0003 - 346VAL CA 5701 11.097 4.798 11.579 0.2290 -0.0195 0.3202 - 346VAL HA 5702 11.195 4.788 11.535 0.3484 0.0993 0.5777 - 346VAL CB 5703 11.005 4.869 11.485 0.2815 -0.0871 0.1878 - 346VAL HB 5704 10.963 4.798 11.412 1.4815 0.9108 -1.4640 - 346VAL CG1 5705 11.076 4.969 11.392 -0.3881 -0.5077 -0.7873 - 346VAL HG11 5706 11.026 5.062 11.358 -1.0384 -0.5084 0.1484 - 346VAL HG12 5707 11.167 5.006 11.445 -0.4778 1.2468 -1.8839 - 346VAL HG13 5708 11.110 4.912 11.303 0.8643 -0.0843 -0.5905 - 346VAL CG2 5709 10.884 4.935 11.555 0.1455 0.1080 -0.2541 - 346VAL HG21 5710 10.840 4.860 11.623 -1.1606 1.1421 0.0368 - 346VAL HG22 5711 10.813 4.977 11.480 -0.3916 1.0933 0.7969 - 346VAL HG23 5712 10.907 5.027 11.613 -0.3904 -1.6795 2.7689 - 346VAL C 5713 11.119 4.875 11.704 -0.5424 0.6070 0.0567 - 346VAL O 5714 11.213 4.954 11.717 0.7059 -0.8983 0.2161 - 347TRP N 5715 11.040 4.850 11.810 -0.2373 -0.3815 0.0501 - 347TRP HN 5716 10.972 4.777 11.815 -1.6965 1.0686 1.5985 - 347TRP CA 5717 11.074 4.914 11.933 -0.2551 0.1562 -0.2299 - 347TRP HA 5718 11.179 4.936 11.936 -0.4384 0.9850 0.5340 - 347TRP CB 5719 10.996 5.046 11.952 -0.2326 0.1833 -0.3320 - 347TRP HB1 5720 10.979 5.085 11.850 -1.5863 -1.0758 -0.5990 - 347TRP HB2 5721 11.066 5.111 12.009 0.3032 -0.6184 -0.0748 - 347TRP CG 5722 10.867 5.065 12.024 -0.0575 -0.0105 0.0352 - 347TRP CD1 5723 10.873 5.093 12.158 0.1508 -0.0997 0.0433 - 347TRP HD1 5724 10.956 5.078 12.225 0.8031 -0.4501 -0.8497 - 347TRP NE1 5725 10.748 5.123 12.205 0.0555 -0.7196 0.1950 - 347TRP HE1 5726 10.722 5.138 12.297 -0.8494 0.7101 -0.2917 - 347TRP CE2 5727 10.662 5.111 12.099 0.0526 0.0276 0.1058 - 347TRP CD2 5728 10.730 5.074 11.984 -0.0128 0.4168 -0.0492 - 347TRP CE3 5729 10.663 5.054 11.867 0.4025 -0.0163 -0.2144 - 347TRP HE3 5730 10.714 5.022 11.778 1.1401 0.7236 -0.0586 - 347TRP CZ3 5731 10.528 5.077 11.861 0.4891 0.6160 0.1589 - 347TRP HZ3 5732 10.472 5.077 11.768 1.2784 1.6617 -0.3051 - 347TRP CZ2 5733 10.528 5.132 12.091 0.0974 0.2003 -0.1396 - 347TRP HZ2 5734 10.477 5.147 12.185 -1.3996 -1.0413 -0.7402 - 347TRP CH2 5735 10.460 5.122 11.972 0.0321 0.6702 -0.1354 - 347TRP HH2 5736 10.359 5.159 11.962 -0.1040 0.0976 -0.9526 - 347TRP C 5737 11.052 4.822 12.049 0.1600 -0.1661 -0.4089 - 347TRP O 5738 10.967 4.734 12.039 -0.7972 0.6633 0.3654 - 348GLN N 5739 11.136 4.844 12.151 0.2528 -0.0750 -0.5012 - 348GLN HN 5740 11.208 4.913 12.146 -0.1089 0.3466 -0.0058 - 348GLN CA 5741 11.143 4.757 12.265 0.1509 0.4812 -0.0702 - 348GLN HA 5742 11.111 4.656 12.244 -0.6258 0.9205 -1.0342 - 348GLN CB 5743 11.282 4.742 12.330 0.0261 0.3241 0.1616 - 348GLN HB1 5744 11.319 4.844 12.354 -0.7753 0.3806 1.1329 - 348GLN HB2 5745 11.280 4.687 12.426 0.1522 -0.1092 -0.0788 - 348GLN CG 5746 11.387 4.668 12.248 0.3623 0.1396 0.7710 - 348GLN HG1 5747 11.490 4.695 12.281 -0.3020 2.6089 0.8514 - 348GLN HG2 5748 11.376 4.710 12.145 -0.0291 0.2000 0.8395 - 348GLN CD 5749 11.358 4.519 12.241 -0.1969 0.2729 0.2038 - 348GLN OE1 5750 11.265 4.478 12.171 -0.0074 0.3829 -0.1166 - 348GLN NE2 5751 11.433 4.432 12.314 -0.1036 -0.0043 -0.2114 - 348GLN HE21 5752 11.417 4.337 12.287 0.3359 -0.6320 1.7445 - 348GLN HE22 5753 11.516 4.457 12.364 -0.4342 0.2725 0.2035 - 348GLN C 5754 11.059 4.821 12.370 -0.5040 -0.0659 -0.2514 - 348GLN O 5755 11.100 4.923 12.426 0.6359 -0.7402 0.1450 - 349ASN N 5756 10.940 4.765 12.398 -0.3533 -0.3930 -0.2477 - 349ASN HN 5757 10.921 4.683 12.344 1.4212 0.0402 -1.5602 - 349ASN CA 5758 10.840 4.797 12.494 0.0321 0.1753 -0.0461 - 349ASN HA 5759 10.843 4.904 12.507 0.1438 0.4949 -2.7621 - 349ASN CB 5760 10.704 4.758 12.434 0.0662 -0.5398 0.3246 - 349ASN HB1 5761 10.693 4.808 12.336 -1.5060 -0.4295 0.5615 - 349ASN HB2 5762 10.707 4.648 12.421 0.0089 -0.4215 -0.7229 - 349ASN CG 5763 10.584 4.803 12.517 0.0696 -0.1529 0.1325 - 349ASN OD1 5764 10.477 4.744 12.502 0.0337 -0.0935 0.1723 - 349ASN ND2 5765 10.593 4.919 12.586 0.1017 0.2656 -0.5723 - 349ASN HD21 5766 10.511 4.950 12.636 0.8181 0.5795 0.4070 - 349ASN HD22 5767 10.680 4.966 12.598 0.0825 0.1257 0.1398 - 349ASN C 5768 10.865 4.729 12.625 -0.0690 -0.0203 -0.1273 - 349ASN O 5769 10.819 4.617 12.644 -0.0911 -0.1028 -0.6387 - 350LEU N 5770 10.949 4.789 12.712 -0.0144 -0.0555 -0.1613 - 350LEU HN 5771 10.989 4.880 12.705 -0.1944 0.1310 1.2388 - 350LEU CA 5772 10.975 4.731 12.840 -0.0104 0.1192 -0.0769 - 350LEU HA 5773 10.943 4.628 12.843 1.1981 -0.2393 0.4265 - 350LEU CB 5774 11.124 4.719 12.875 -0.1081 -0.1388 0.2384 - 350LEU HB1 5775 11.128 4.643 12.956 0.8407 -0.1732 0.1659 - 350LEU HB2 5776 11.157 4.814 12.922 -0.3959 -0.4667 1.1158 - 350LEU CG 5777 11.221 4.686 12.761 -0.2319 0.3298 -0.0042 - 350LEU HG 5778 11.215 4.775 12.695 1.7383 -0.0041 -0.6484 - 350LEU CD1 5779 11.362 4.653 12.813 -0.2752 0.0707 -0.0377 - 350LEU HD11 5780 11.387 4.720 12.899 -0.2167 -1.2517 0.9669 - 350LEU HD12 5781 11.440 4.648 12.734 0.7479 -0.6535 1.0046 - 350LEU HD13 5782 11.360 4.548 12.849 1.0613 -0.2598 -0.9217 - 350LEU CD2 5783 11.178 4.554 12.694 -0.0839 0.0500 0.4568 - 350LEU HD21 5784 11.152 4.474 12.767 -1.4540 0.6319 0.6058 - 350LEU HD22 5785 11.086 4.573 12.636 0.6052 0.0291 -0.6522 - 350LEU HD23 5786 11.260 4.514 12.631 -0.7715 -0.7578 0.0690 - 350LEU C 5787 10.890 4.810 12.933 0.1677 -0.1785 0.3342 - 350LEU O 5788 10.862 4.928 12.912 0.0137 -0.2906 -0.0927 - 351GLY N 5789 10.839 4.741 13.037 -0.2676 -0.2459 0.0770 - 351GLY HN 5790 10.870 4.646 13.040 -0.7902 -0.3801 1.4122 - 351GLY CA 5791 10.742 4.785 13.132 -0.2519 0.0653 -0.0497 - 351GLY HA1 5792 10.749 4.719 13.218 -3.6862 1.1859 1.0883 - 351GLY HA2 5793 10.647 4.779 13.083 0.3381 -1.8497 -0.9595 - 351GLY C 5794 10.740 4.924 13.186 -0.0413 -0.1019 0.4117 - 351GLY O 5795 10.841 4.989 13.209 0.0824 -0.1181 -0.0830 - 352GLY N 5796 10.621 4.974 13.224 -0.1533 -0.1295 0.0968 - 352GLY HN 5797 10.543 4.930 13.181 0.0935 -0.7595 0.3013 - 352GLY CA 5798 10.612 5.103 13.285 0.0411 -0.1178 0.1028 - 352GLY HA1 5799 10.525 5.156 13.250 0.7482 -0.7524 -2.6594 - 352GLY HA2 5800 10.704 5.153 13.258 0.3127 -1.0321 -0.6538 - 352GLY C 5801 10.615 5.105 13.434 0.2506 -0.1075 0.1120 - 352GLY O 5802 10.578 5.008 13.499 -0.5333 0.1964 0.1137 - 353VAL N 5803 10.676 5.211 13.490 0.0187 0.1212 -0.0844 - 353VAL HN 5804 10.710 5.284 13.431 3.2986 -0.5629 0.8760 - 353VAL CA 5805 10.712 5.212 13.628 0.4948 0.2576 -0.2077 - 353VAL HA 5806 10.628 5.174 13.684 -0.3277 -1.1806 -2.4042 - 353VAL CB 5807 10.828 5.120 13.656 0.1265 -0.1144 0.1189 - 353VAL HB 5808 10.831 5.036 13.583 -1.1362 -0.7246 0.7665 - 353VAL CG1 5809 10.791 5.042 13.783 -0.1846 -0.0146 0.0890 - 353VAL HG11 5810 10.711 4.968 13.762 -0.2668 -0.0854 0.6519 - 353VAL HG12 5811 10.876 4.975 13.808 -1.4992 -1.2619 1.2448 - 353VAL HG13 5812 10.783 5.105 13.874 -1.7961 -0.4430 0.2558 - 353VAL CG2 5813 10.965 5.189 13.652 0.1064 -0.1001 -0.2568 - 353VAL HG21 5814 10.985 5.242 13.748 -0.9869 -0.3853 0.1301 - 353VAL HG22 5815 10.963 5.258 13.566 -1.5862 1.7112 1.2479 - 353VAL HG23 5816 11.045 5.113 13.638 -0.7584 -0.5882 -2.5204 - 353VAL C 5817 10.740 5.353 13.668 -0.2399 0.2293 0.3986 - 353VAL O 5818 10.708 5.437 13.585 0.2224 0.3346 0.3274 - 354GLU N 5819 10.771 5.381 13.796 0.3245 -0.7032 0.4763 - 354GLU HN 5820 10.779 5.310 13.865 -0.4570 1.0319 2.3610 - 354GLU CA 5821 10.774 5.513 13.852 0.0590 -0.2886 -0.4943 - 354GLU HA 5822 10.681 5.557 13.819 -0.3404 -1.2485 -0.6721 - 354GLU CB 5823 10.776 5.496 14.004 0.6667 -0.1614 -0.4859 - 354GLU HB1 5824 10.877 5.464 14.038 0.0577 -1.3308 0.2543 - 354GLU HB2 5825 10.710 5.412 14.034 1.8116 -1.1333 -0.7037 - 354GLU CG 5826 10.739 5.620 14.086 0.3899 -0.2696 -0.4440 - 354GLU HG1 5827 10.637 5.664 14.078 0.7710 0.4719 -1.2300 - 354GLU HG2 5828 10.815 5.699 14.064 -0.8986 0.5929 -1.8034 - 354GLU CD 5829 10.750 5.587 14.234 0.1584 -0.1673 -0.4079 - 354GLU OE1 5830 10.669 5.512 14.294 -0.0512 0.2821 -0.1196 - 354GLU OE2 5831 10.848 5.629 14.301 -0.1761 -0.4109 0.2443 - 354GLU C 5832 10.889 5.593 13.800 0.2848 -0.0614 0.3729 - 354GLU O 5833 11.000 5.539 13.794 -0.1896 -0.9898 -0.1676 - 355ASN N 5834 10.870 5.716 13.748 0.4164 -0.1030 0.2208 - 355ASN HN 5835 10.786 5.764 13.772 1.6213 2.8187 -1.4860 - 355ASN CA 5836 10.959 5.784 13.660 -0.1632 0.2353 -0.0913 - 355ASN HA 5837 10.999 5.716 13.586 0.2598 0.5462 -0.1430 - 355ASN CB 5838 10.906 5.914 13.596 -0.5145 0.0296 -0.2062 - 355ASN HB1 5839 10.981 5.953 13.524 -3.5215 0.7697 -2.9578 - 355ASN HB2 5840 10.825 5.883 13.527 0.1402 0.3287 -1.1378 - 355ASN CG 5841 10.844 6.013 13.693 -0.1676 0.3659 -0.3195 - 355ASN OD1 5842 10.767 5.982 13.784 0.3532 -0.1475 -0.0586 - 355ASN ND2 5843 10.879 6.143 13.676 0.2065 0.2148 -0.7189 - 355ASN HD21 5844 10.840 6.215 13.733 -2.6278 -0.5654 -1.6592 - 355ASN HD22 5845 10.929 6.175 13.595 -1.7896 -2.8954 -3.1757 - 355ASN C 5846 11.080 5.834 13.731 0.2018 -0.7564 -0.0040 - 355ASN O 5847 11.186 5.853 13.672 -0.0827 -0.2706 -0.3472 - 356SER N 5848 11.070 5.862 13.862 0.1169 -0.2745 -0.1083 - 356SER HN 5849 10.980 5.868 13.906 -0.5800 -0.9914 -1.4241 - 356SER CA 5850 11.180 5.906 13.942 0.0383 -0.1678 -0.0718 - 356SER HA 5851 11.273 5.883 13.892 1.1430 -0.6779 2.2375 - 356SER CB 5852 11.170 6.056 13.975 -0.0769 -0.1668 -0.0622 - 356SER HB1 5853 11.168 6.109 13.878 1.7065 0.2584 0.1363 - 356SER HB2 5854 11.080 6.076 14.038 1.6420 2.0948 1.6902 - 356SER OG 5855 11.276 6.091 14.063 -0.3045 0.2257 0.0496 - 356SER HG1 5856 11.259 6.056 14.151 -1.3794 1.5323 0.3736 - 356SER C 5857 11.173 5.828 14.068 0.3171 -0.6624 -0.3637 - 356SER O 5858 11.080 5.835 14.149 0.2498 -0.6546 -0.4369 - 357LEU N 5859 11.286 5.761 14.097 0.5691 -0.1450 -0.1581 - 357LEU HN 5860 11.369 5.770 14.042 1.7193 -0.6440 1.4974 - 357LEU CA 5861 11.306 5.698 14.224 0.2486 -0.2104 -0.1364 - 357LEU HA 5862 11.227 5.627 14.244 -0.7844 0.1994 -2.7339 - 357LEU CB 5863 11.449 5.646 14.242 0.3468 -0.1403 -0.6682 - 357LEU HB1 5864 11.456 5.599 14.342 -0.5433 2.0841 0.4372 - 357LEU HB2 5865 11.520 5.731 14.241 -0.6918 0.7126 -1.3078 - 357LEU CG 5866 11.507 5.543 14.143 -0.0670 -0.3495 -0.6893 - 357LEU HG 5867 11.427 5.477 14.105 0.1403 -0.9878 -0.0099 - 357LEU CD1 5868 11.609 5.445 14.204 0.2915 0.3643 -0.1232 - 357LEU HD11 5869 11.548 5.361 14.243 1.8040 -0.2242 0.9906 - 357LEU HD12 5870 11.672 5.474 14.290 1.1181 -4.2102 0.8386 - 357LEU HD13 5871 11.665 5.395 14.122 -0.2260 -0.2372 -0.1064 - 357LEU CD2 5872 11.568 5.602 14.014 -0.1351 0.2841 -0.4316 - 357LEU HD21 5873 11.663 5.657 14.032 0.5779 -0.6243 -1.4671 - 357LEU HD22 5874 11.498 5.677 13.971 -2.1719 -1.4997 -0.2314 - 357LEU HD23 5875 11.582 5.524 13.936 1.4867 -0.2900 0.4344 - 357LEU C 5876 11.300 5.804 14.328 -0.2326 -0.2223 -0.1420 - 357LEU O 5877 11.357 5.911 14.313 0.0676 -0.4034 -0.2825 - 358ASN N 5878 11.242 5.774 14.446 0.5372 -0.4210 0.1835 - 358ASN HN 5879 11.190 5.691 14.463 -1.4667 0.9790 0.9305 - 358ASN CA 5880 11.311 5.818 14.563 -0.2238 0.3567 0.3380 - 358ASN HA 5881 11.389 5.890 14.542 -0.4031 0.5753 0.4384 - 358ASN CB 5882 11.204 5.881 14.654 0.2637 0.3186 0.9251 - 358ASN HB1 5883 11.101 5.840 14.641 0.4632 0.1142 0.0683 - 358ASN HB2 5884 11.215 5.869 14.764 0.0490 -0.3752 0.8727 - 358ASN CG 5885 11.206 6.029 14.617 0.0048 0.0593 -0.1344 - 358ASN OD1 5886 11.127 6.079 14.538 -0.3614 -0.5035 -0.1420 - 358ASN ND2 5887 11.288 6.106 14.693 -0.7799 0.3901 0.3704 - 358ASN HD21 5888 11.291 6.206 14.687 0.3033 0.5475 3.2360 - 358ASN HD22 5889 11.357 6.076 14.758 -0.2355 -1.0946 -0.9207 - 358ASN C 5890 11.367 5.697 14.628 -0.2013 -0.0942 -0.5236 - 358ASN O 5891 11.294 5.606 14.665 0.0969 -0.0457 0.1885 - 359GLY N 5892 11.501 5.683 14.633 -0.2544 -0.1817 0.5930 - 359GLY HN 5893 11.552 5.761 14.597 0.8653 -1.2467 -0.1067 - 359GLY CA 5894 11.568 5.570 14.690 0.2190 -0.1725 0.0482 - 359GLY HA1 5895 11.563 5.576 14.798 0.7884 0.0430 0.0641 - 359GLY HA2 5896 11.672 5.565 14.661 0.3674 1.8871 0.2039 - 359GLY C 5897 11.516 5.435 14.657 0.4060 -0.1726 -0.2298 - 359GLY O 5898 11.475 5.407 14.545 -0.3445 0.2606 -0.0687 - 360GLY N 5899 11.520 5.346 14.759 -0.2595 -0.0020 -0.0524 - 360GLY HN 5900 11.578 5.365 14.838 -0.2810 0.1102 -0.0649 - 360GLY CA 5901 11.442 5.226 14.761 0.2106 -0.2959 0.6695 - 360GLY HA1 5902 11.505 5.141 14.782 3.3108 1.9360 0.5084 - 360GLY HA2 5903 11.376 5.222 14.676 1.0264 -0.4161 0.0293 - 360GLY C 5904 11.351 5.228 14.878 -0.4718 -0.0842 0.1330 - 360GLY O 5905 11.380 5.171 14.983 -0.9848 -1.0060 -0.2164 - 361LEU N 5906 11.243 5.308 14.870 0.0558 0.6656 0.4872 - 361LEU HN 5907 11.227 5.369 14.793 -1.7535 -0.6876 -0.2348 - 361LEU CA 5908 11.148 5.302 14.977 -0.1111 0.2941 0.3157 - 361LEU HA 5909 11.193 5.292 15.074 -0.2382 -0.3335 0.3064 - 361LEU CB 5910 11.076 5.438 14.989 -0.5923 0.0669 -0.0253 - 361LEU HB1 5911 11.099 5.487 14.892 -0.0754 -0.9232 -0.4059 - 361LEU HB2 5912 10.967 5.431 15.013 -0.7194 -1.5341 -1.0013 - 361LEU CG 5913 11.130 5.534 15.096 -0.0344 0.0412 -0.2784 - 361LEU HG 5914 11.075 5.629 15.080 -0.8248 -0.5348 -1.0451 - 361LEU CD1 5915 11.279 5.566 15.077 0.2085 -0.7775 0.1896 - 361LEU HD11 5916 11.305 5.643 15.153 -0.0770 0.2731 -0.7787 - 361LEU HD12 5917 11.293 5.612 14.977 0.1705 0.7209 0.8708 - 361LEU HD13 5918 11.349 5.479 15.077 1.7290 0.4446 0.7858 - 361LEU CD2 5919 11.110 5.479 15.238 0.2798 -0.1731 -0.3169 - 361LEU HD21 5920 11.173 5.389 15.252 -2.2089 -1.8126 0.4464 - 361LEU HD22 5921 11.162 5.552 15.304 1.2611 -1.2398 0.0891 - 361LEU HD23 5922 11.002 5.475 15.264 0.3572 -1.1438 -0.1238 - 361LEU C 5923 11.048 5.192 14.975 0.4477 -0.2125 0.1477 - 361LEU O 5924 11.015 5.134 14.871 -0.1273 -0.1277 0.2778 - 362TYR N 5925 11.005 5.144 15.093 0.3232 -0.0584 0.1585 - 362TYR HN 5926 11.018 5.196 15.177 -0.7194 -0.8055 0.7862 - 362TYR CA 5927 10.942 5.017 15.112 -0.2972 0.2565 0.2314 - 362TYR HA 5928 10.989 4.937 15.056 0.0774 1.2110 -0.8247 - 362TYR CB 5929 10.940 4.997 15.264 0.1741 0.0144 0.2106 - 362TYR HB1 5930 10.862 4.923 15.292 1.8303 -0.8676 2.5778 - 362TYR HB2 5931 10.921 5.095 15.312 -0.5056 0.1541 -0.3538 - 362TYR CG 5932 11.070 4.944 15.316 0.1449 -0.0971 0.1654 - 362TYR CD1 5933 11.059 4.856 15.422 0.2785 -0.0126 0.2557 - 362TYR HD1 5934 10.965 4.828 15.465 0.5227 -1.2044 0.0276 - 362TYR CE1 5935 11.167 4.782 15.465 0.2851 -0.0731 0.1124 - 362TYR HE1 5936 11.164 4.694 15.528 -0.4272 0.3188 0.6231 - 362TYR CZ 5937 11.289 4.807 15.407 0.1663 0.4118 0.0498 - 362TYR OH 5938 11.398 4.722 15.439 0.2678 0.7900 0.6924 - 362TYR HH 5939 11.459 4.748 15.369 2.1646 0.3058 2.1755 - 362TYR CD2 5940 11.195 4.972 15.268 -0.0136 0.1046 -0.1274 - 362TYR HD2 5941 11.208 5.045 15.190 -0.2454 0.4588 0.1711 - 362TYR CE2 5942 11.307 4.907 15.315 0.0776 0.2770 -0.1178 - 362TYR HE2 5943 11.403 4.927 15.268 0.5757 -2.4418 -0.2484 - 362TYR C 5944 10.800 5.012 15.069 -0.1508 0.2207 -0.2548 - 362TYR O 5945 10.728 5.112 15.072 -0.3199 0.0742 0.4084 - 363GLN N 5946 10.745 4.895 15.034 -0.4206 0.2871 -0.0622 - 363GLN HN 5947 10.804 4.816 15.016 1.6499 1.7636 0.2539 - 363GLN CA 5948 10.608 4.859 15.052 -0.1622 -0.5015 0.3059 - 363GLN HA 5949 10.552 4.952 15.049 -0.9225 -0.9533 0.3103 - 363GLN CB 5950 10.556 4.750 14.956 -0.4282 -0.4891 0.4408 - 363GLN HB1 5951 10.476 4.690 15.005 -1.1560 0.4056 0.3672 - 363GLN HB2 5952 10.640 4.690 14.917 0.7766 1.3472 0.2064 - 363GLN CG 5953 10.476 4.818 14.844 0.4820 -0.0228 0.0676 - 363GLN HG1 5954 10.390 4.878 14.880 1.7020 1.3342 0.7191 - 363GLN HG2 5955 10.427 4.742 14.779 0.6631 2.1459 -2.6090 - 363GLN CD 5956 10.567 4.893 14.748 0.3484 0.0914 0.0456 - 363GLN OE1 5957 10.604 4.847 14.641 0.8604 0.2888 0.1304 - 363GLN NE2 5958 10.609 5.020 14.775 -0.2467 0.1480 0.6952 - 363GLN HE21 5959 10.664 5.068 14.708 -0.7153 -1.7449 -1.0823 - 363GLN HE22 5960 10.589 5.052 14.868 -1.1154 1.2908 0.1131 - 363GLN C 5961 10.601 4.816 15.194 -0.5864 -0.1637 0.3918 - 363GLN O 5962 10.568 4.899 15.279 -0.1004 -0.0857 0.4896 - 364PHE N 5963 10.624 4.688 15.231 -0.2749 -0.2528 -0.1026 - 364PHE HN 5964 10.644 4.622 15.159 -0.4383 1.3368 -1.6274 - 364PHE CA 5965 10.647 4.658 15.369 -0.2139 0.1980 -0.0093 - 364PHE HA 5966 10.659 4.752 15.421 0.3268 1.3996 -2.2570 - 364PHE CB 5967 10.527 4.572 15.411 0.0988 -0.2010 0.0680 - 364PHE HB1 5968 10.433 4.593 15.355 -0.5108 -0.5734 0.9719 - 364PHE HB2 5969 10.544 4.462 15.410 -1.0736 -0.3805 -0.8739 - 364PHE CG 5970 10.513 4.613 15.553 -0.1897 -0.0597 0.0004 - 364PHE CD1 5971 10.428 4.715 15.589 0.4493 0.4471 0.0638 - 364PHE HD1 5972 10.364 4.755 15.512 1.8196 3.0768 0.3041 - 364PHE CE1 5973 10.429 4.781 15.710 -0.6058 0.1081 0.2715 - 364PHE HE1 5974 10.356 4.856 15.734 1.4640 1.5607 2.0826 - 364PHE CZ 5975 10.529 4.742 15.797 -0.2552 0.0455 -0.1465 - 364PHE HZ 5976 10.540 4.802 15.887 -2.2806 -0.5004 0.4617 - 364PHE CD2 5977 10.597 4.566 15.651 0.1190 0.4642 -0.0119 - 364PHE HD2 5978 10.671 4.492 15.625 -0.3129 -0.0727 0.2617 - 364PHE CE2 5979 10.613 4.638 15.768 0.0673 0.2189 0.1502 - 364PHE HE2 5980 10.688 4.609 15.840 -0.2172 -2.5202 -0.6337 - 364PHE C 5981 10.779 4.589 15.376 -0.1644 0.3384 0.3407 - 364PHE O 5982 10.863 4.622 15.459 0.1819 0.3646 -0.0166 - 365LYS N 5983 10.797 4.491 15.286 0.2442 -0.0923 0.8970 - 365LYS HN 5984 10.724 4.465 15.223 0.3180 -0.0432 0.7971 - 365LYS CA 5985 10.905 4.397 15.278 0.0113 -0.3026 0.1901 - 365LYS HA 5986 10.983 4.424 15.347 -1.0895 -0.7804 1.6186 - 365LYS CB 5987 10.837 4.262 15.306 0.1334 -0.2205 0.9017 - 365LYS HB1 5988 10.740 4.262 15.251 0.7265 -0.4822 -0.1272 - 365LYS HB2 5989 10.823 4.234 15.413 1.8630 -2.5554 0.5053 - 365LYS CG 5990 10.902 4.142 15.236 -0.0321 -0.0345 0.4269 - 365LYS HG1 5991 11.003 4.127 15.280 2.2384 3.9662 -3.4324 - 365LYS HG2 5992 10.909 4.162 15.127 3.0941 -2.0939 0.2383 - 365LYS CD 5993 10.818 4.015 15.257 0.0936 -0.1831 0.0499 - 365LYS HD1 5994 10.835 3.977 15.153 2.4077 -0.9583 0.7087 - 365LYS HD2 5995 10.711 4.043 15.262 -0.6385 -2.3808 -2.5013 - 365LYS CE 5996 10.851 3.913 15.366 -0.0082 -0.2123 0.0503 - 365LYS HE1 5997 10.960 3.894 15.364 0.0502 0.2642 -1.6545 - 365LYS HE2 5998 10.815 3.933 15.469 3.6983 0.0782 1.3201 - 365LYS NZ 5999 10.801 3.779 15.329 -0.2947 -0.0284 -0.2326 - 365LYS HZ1 6000 10.861 3.768 15.245 1.0013 -3.7188 1.1771 - 365LYS HZ2 6001 10.699 3.758 15.319 -0.4724 0.7111 -0.0427 - 365LYS HZ3 6002 10.844 3.729 15.409 1.3814 3.2765 0.9550 - 365LYS C 6003 10.974 4.418 15.148 -0.2891 0.7885 0.2061 - 365LYS O 6004 11.095 4.438 15.138 -0.0750 -0.3194 0.6148 - 366GLU N 6005 10.900 4.442 15.038 0.0930 -1.0247 -0.4479 - 366GLU HN 6006 10.803 4.424 15.031 0.2651 -1.7534 -1.0516 - 366GLU CA 6007 10.958 4.481 14.912 -0.1732 0.0597 -0.2434 - 366GLU HA 6008 11.054 4.431 14.911 -0.2202 -0.0267 -0.2048 - 366GLU CB 6009 10.863 4.423 14.806 -0.3655 -0.0045 -0.0396 - 366GLU HB1 6010 10.860 4.317 14.839 -0.1586 1.3187 4.2238 - 366GLU HB2 6011 10.760 4.464 14.819 -0.4963 -1.1624 2.5814 - 366GLU CG 6012 10.920 4.439 14.664 0.2249 -0.8484 0.0971 - 366GLU HG1 6013 10.932 4.545 14.633 -0.1609 -0.6429 0.6433 - 366GLU HG2 6014 11.014 4.380 14.662 1.0998 0.4448 2.1259 - 366GLU CD 6015 10.824 4.370 14.568 0.2979 -0.9626 0.1126 - 366GLU OE1 6016 10.860 4.348 14.450 -1.0782 -0.3627 -0.4158 - 366GLU OE2 6017 10.705 4.346 14.602 0.1174 0.1913 0.3481 - 366GLU C 6018 10.971 4.629 14.904 0.0556 0.0811 0.5011 - 366GLU O 6019 10.910 4.713 14.969 -0.4699 0.2812 -0.2601 - 367LYS N 6020 11.066 4.672 14.819 -0.2333 0.4070 0.3413 - 367LYS HN 6021 11.117 4.610 14.760 0.0997 0.4106 0.6206 - 367LYS CA 6022 11.105 4.809 14.814 0.2740 0.2654 0.2457 - 367LYS HA 6023 11.035 4.875 14.863 0.9373 -0.2224 1.8502 - 367LYS CB 6024 11.237 4.840 14.887 0.2734 0.7224 0.0330 - 367LYS HB1 6025 11.249 4.772 14.974 0.3703 -1.3702 -1.6153 - 367LYS HB2 6026 11.218 4.943 14.926 1.7243 1.2249 -0.5603 - 367LYS CG 6027 11.365 4.852 14.805 0.1004 0.1886 -0.3244 - 367LYS HG1 6028 11.368 4.939 14.736 -0.0182 0.6356 0.2318 - 367LYS HG2 6029 11.441 4.878 14.882 0.7099 -1.4106 -0.3886 - 367LYS CD 6030 11.415 4.730 14.727 0.0205 0.0341 -0.1486 - 367LYS HD1 6031 11.522 4.752 14.704 0.3070 -0.6937 0.5392 - 367LYS HD2 6032 11.356 4.720 14.633 -1.7136 0.1495 0.9285 - 367LYS CE 6033 11.410 4.601 14.809 -0.3336 -0.1466 -0.4499 - 367LYS HE1 6034 11.312 4.573 14.852 0.0448 0.5412 0.8379 - 367LYS HE2 6035 11.487 4.600 14.889 -0.9000 -0.3159 0.0886 - 367LYS NZ 6036 11.442 4.488 14.719 0.3624 -0.3178 0.0050 - 367LYS HZ1 6037 11.383 4.495 14.634 0.4549 -0.2661 -0.0488 - 367LYS HZ2 6038 11.412 4.395 14.757 0.4503 -0.4368 -0.2226 - 367LYS HZ3 6039 11.542 4.492 14.694 0.6293 1.7063 1.3600 - 367LYS C 6040 11.090 4.853 14.672 -0.3020 -0.1009 0.1922 - 367LYS O 6041 11.131 4.775 14.586 -0.1577 0.4137 -0.2041 - 368PHE N 6042 11.022 4.965 14.640 -0.0274 0.0155 0.0084 - 368PHE HN 6043 10.995 5.030 14.710 0.8519 -0.0211 0.3848 - 368PHE CA 6044 10.998 4.999 14.503 -0.1725 -0.3321 -0.0486 - 368PHE HA 6045 11.049 4.923 14.445 -1.0544 -0.0877 -1.1479 - 368PHE CB 6046 10.849 5.002 14.462 -0.1471 0.3002 -0.1045 - 368PHE HB1 6047 10.818 5.096 14.413 0.8765 -0.6521 -2.5913 - 368PHE HB2 6048 10.774 4.989 14.543 1.3596 1.5024 1.4926 - 368PHE CG 6049 10.829 4.895 14.360 0.0996 -0.2725 0.4395 - 368PHE CD1 6050 10.802 4.925 14.229 0.6877 0.2236 0.4328 - 368PHE HD1 6051 10.769 5.025 14.203 0.0590 -0.2013 -0.4048 - 368PHE CE1 6052 10.825 4.830 14.133 0.0671 0.3487 0.1566 - 368PHE HE1 6053 10.808 4.854 14.029 -2.0512 0.8866 0.6177 - 368PHE CZ 6054 10.874 4.706 14.166 -0.1256 0.2143 -0.0751 - 368PHE HZ 6055 10.904 4.626 14.099 -0.2319 1.5088 -1.6798 - 368PHE CD2 6056 10.856 4.766 14.400 -0.6159 -0.5854 -0.0815 - 368PHE HD2 6057 10.880 4.743 14.503 0.9661 -0.7899 -0.4972 - 368PHE CE2 6058 10.880 4.675 14.300 -0.4193 -0.4063 -0.2052 - 368PHE HE2 6059 10.929 4.582 14.326 0.9190 -0.4317 -2.7368 - 368PHE C 6060 11.058 5.130 14.468 -0.9016 -0.0413 -0.2201 - 368PHE O 6061 11.025 5.235 14.523 -0.2982 0.0414 -0.0210 - 369ASN N 6062 11.145 5.132 14.366 -0.3364 0.5812 0.2780 - 369ASN HN 6063 11.150 5.041 14.326 -1.6182 0.6375 -0.0129 - 369ASN CA 6064 11.223 5.241 14.316 0.0173 -0.3144 -1.1288 - 369ASN HA 6065 11.251 5.303 14.399 0.2374 -0.5599 -1.0273 - 369ASN CB 6066 11.152 5.337 14.219 -0.0253 0.2165 -0.5827 - 369ASN HB1 6067 11.215 5.398 14.151 0.0892 0.9626 0.1997 - 369ASN HB2 6068 11.090 5.415 14.268 -0.5782 -0.4961 -0.1526 - 369ASN CG 6069 11.052 5.257 14.136 0.0899 -0.4982 -0.0100 - 369ASN OD1 6070 10.948 5.207 14.178 0.0782 -0.1444 0.4175 - 369ASN ND2 6071 11.075 5.249 14.002 0.6488 -0.0316 0.0596 - 369ASN HD21 6072 11.159 5.291 13.967 0.5686 -1.4296 -1.8015 - 369ASN HD22 6073 10.996 5.217 13.951 0.9470 -0.1823 -0.3018 - 369ASN C 6074 11.343 5.176 14.256 0.3507 -0.5644 -0.2136 - 369ASN O 6075 11.390 5.218 14.150 -0.1141 -0.5920 -0.4247 - 370PRO N 6076 11.403 5.073 14.310 0.0148 -0.7450 -0.1910 - 370PRO CD 6077 11.422 5.068 14.454 -0.3873 -0.0543 -0.1133 - 370PRO HD1 6078 11.341 5.016 14.510 0.8557 -1.4093 0.4370 - 370PRO HD2 6079 11.442 5.169 14.497 -1.7821 0.7214 -1.2693 - 370PRO CA 6080 11.506 5.000 14.243 0.5628 -0.0500 -0.1170 - 370PRO HA 6081 11.579 5.076 14.221 0.3829 0.0173 -0.4926 - 370PRO CB 6082 11.561 4.899 14.344 0.2681 0.2492 0.3451 - 370PRO HB1 6083 11.503 4.807 14.362 -0.9814 1.2168 1.2377 - 370PRO HB2 6084 11.670 4.879 14.332 -0.0121 -0.3856 -1.1202 - 370PRO CG 6085 11.548 4.982 14.473 -0.4632 -0.0426 0.4650 - 370PRO HG1 6086 11.636 5.049 14.488 -2.0537 1.5149 2.8516 - 370PRO HG2 6087 11.536 4.914 14.559 -0.6896 0.7593 1.0661 - 370PRO C 6088 11.482 4.940 14.109 0.0373 -0.4909 0.1755 - 370PRO O 6089 11.582 4.921 14.039 0.3387 0.0921 0.4467 - 371THR N 6090 11.359 4.910 14.065 0.0788 -0.3313 -0.0570 - 371THR HN 6091 11.275 4.918 14.118 1.0347 -0.2168 1.4449 - 371THR CA 6092 11.342 4.866 13.930 -0.2377 -0.4959 0.0298 - 371THR HA 6093 11.402 4.777 13.915 -1.8919 -1.8614 1.4265 - 371THR CB 6094 11.207 4.818 13.885 -0.1983 0.0238 -0.6538 - 371THR HB 6095 11.187 4.812 13.776 2.6015 1.8277 -1.2863 - 371THR OG1 6096 11.101 4.889 13.946 -0.0664 0.1954 -0.6376 - 371THR HG1 6097 11.031 4.834 13.911 0.6630 -0.6423 -0.7847 - 371THR CG2 6098 11.207 4.676 13.944 -0.1248 0.3610 0.1396 - 371THR HG21 6099 11.251 4.666 14.046 0.8088 -1.3960 -0.4425 - 371THR HG22 6100 11.104 4.634 13.957 0.1720 -0.9157 -1.6750 - 371THR HG23 6101 11.269 4.602 13.889 0.5890 1.1521 -0.1131 - 371THR C 6102 11.387 4.958 13.822 0.1318 -0.0322 0.5872 - 371THR O 6103 11.450 4.922 13.722 -0.1620 0.1238 0.3419 - 372ILE N 6104 11.360 5.089 13.837 0.1954 0.0788 -0.2378 - 372ILE HN 6105 11.313 5.118 13.920 -0.8934 -0.9217 -0.5138 - 372ILE CA 6106 11.402 5.192 13.747 -0.2339 0.2009 -0.2923 - 372ILE HA 6107 11.398 5.150 13.648 1.3737 1.3052 -0.8148 - 372ILE CB 6108 11.315 5.314 13.730 -0.2713 0.2163 0.0126 - 372ILE HB 6109 11.212 5.274 13.740 -0.6840 1.3774 0.3558 - 372ILE CG2 6110 11.344 5.418 13.839 0.2775 -0.1335 0.1981 - 372ILE HG21 6111 11.249 5.469 13.866 0.3422 0.1719 -0.1559 - 372ILE HG22 6112 11.419 5.494 13.809 -0.0441 -0.9043 -2.6125 - 372ILE HG23 6113 11.375 5.370 13.934 -0.8822 -1.0169 0.1362 - 372ILE CG1 6114 11.314 5.389 13.596 -0.1946 -0.6409 -0.4762 - 372ILE HG11 6115 11.284 5.328 13.508 -2.2661 0.3024 -0.4333 - 372ILE HG12 6116 11.412 5.436 13.573 -1.2768 1.1498 -1.4022 - 372ILE CD 6117 11.226 5.514 13.594 -0.0323 -0.5262 0.0916 - 372ILE HD1 6118 11.256 5.585 13.674 0.8093 0.3069 -0.9777 - 372ILE HD2 6119 11.118 5.488 13.602 0.1911 -1.3245 0.5377 - 372ILE HD3 6120 11.231 5.575 13.502 1.8960 2.5364 2.2039 - 372ILE C 6121 11.546 5.224 13.759 -0.3846 0.7511 0.1019 - 372ILE O 6122 11.603 5.284 13.668 0.1386 -0.0849 -0.1215 - 373GLU N 6123 11.616 5.194 13.870 -0.7378 0.0771 0.1452 - 373GLU HN 6124 11.578 5.134 13.941 -0.6439 -1.2735 -0.9489 - 373GLU CA 6125 11.759 5.201 13.862 -0.7189 -0.2878 0.1530 - 373GLU HA 6126 11.783 5.294 13.813 0.2768 -0.6511 -0.0453 - 373GLU CB 6127 11.827 5.197 13.999 -0.3292 -0.0545 -0.0352 - 373GLU HB1 6128 11.760 5.235 14.080 0.6006 0.8792 0.2980 - 373GLU HB2 6129 11.853 5.093 14.026 -0.3343 0.3309 1.4512 - 373GLU CG 6130 11.947 5.292 14.005 -0.5508 0.2700 -0.8229 - 373GLU HG1 6131 11.984 5.294 14.110 -1.2789 1.7485 -0.5860 - 373GLU HG2 6132 11.919 5.398 13.984 -1.8116 -0.2699 -1.8641 - 373GLU CD 6133 12.064 5.272 13.910 0.0499 -0.2777 0.0228 - 373GLU OE1 6134 12.086 5.360 13.823 -0.2740 0.0288 0.2588 - 373GLU OE2 6135 12.143 5.177 13.935 0.5604 0.1066 -0.1336 - 373GLU C 6136 11.813 5.093 13.774 -0.4489 0.1130 -0.1696 - 373GLU O 6137 11.892 5.117 13.684 0.1740 -0.1608 0.3018 - 374GLU N 6138 11.756 4.974 13.804 0.1949 -0.1662 -0.0400 - 374GLU HN 6139 11.684 4.968 13.872 0.7615 -0.1431 0.5705 - 374GLU CA 6140 11.802 4.846 13.761 -0.1400 -0.1856 -0.3431 - 374GLU HA 6141 11.910 4.848 13.775 -0.5819 0.2883 3.0748 - 374GLU CB 6142 11.730 4.741 13.848 -0.4511 -0.1430 -0.5421 - 374GLU HB1 6143 11.759 4.766 13.952 -0.1650 2.3848 -1.2218 - 374GLU HB2 6144 11.620 4.752 13.841 -0.4728 -1.4575 -2.2860 - 374GLU CG 6145 11.760 4.598 13.804 -0.2430 -0.0472 -0.7003 - 374GLU HG1 6146 11.701 4.581 13.711 -2.8154 -1.0897 1.1097 - 374GLU HG2 6147 11.866 4.576 13.778 -0.1073 1.9503 -1.8964 - 374GLU CD 6148 11.718 4.495 13.908 0.5643 -0.2025 -0.5319 - 374GLU OE1 6149 11.780 4.488 14.018 0.2544 -0.7844 -0.4019 - 374GLU OE2 6150 11.616 4.427 13.881 0.4563 -0.1261 -0.2966 - 374GLU C 6151 11.797 4.817 13.615 -0.2697 0.3417 -0.4480 - 374GLU O 6152 11.893 4.767 13.557 -0.4400 -0.4978 -0.0192 - 375TYR N 6153 11.681 4.847 13.554 -0.8765 -0.5941 0.2440 - 375TYR HN 6154 11.606 4.889 13.605 -2.5763 -1.9054 -1.1735 - 375TYR CA 6155 11.657 4.818 13.416 -0.3286 0.0603 0.0046 - 375TYR HA 6156 11.740 4.758 13.384 0.8059 1.7667 -0.2518 - 375TYR CB 6157 11.533 4.726 13.417 -0.1645 -0.1693 0.0011 - 375TYR HB1 6158 11.440 4.779 13.446 -1.0051 -1.2251 -0.8129 - 375TYR HB2 6159 11.554 4.654 13.498 -1.4709 -0.3176 0.2074 - 375TYR CG 6160 11.519 4.641 13.295 0.3762 -0.0220 -0.1609 - 375TYR CD1 6161 11.446 4.525 13.300 -0.3126 0.3969 -0.3527 - 375TYR HD1 6162 11.403 4.505 13.398 1.4257 1.0157 0.5398 - 375TYR CE1 6163 11.432 4.434 13.198 -0.4758 0.1172 -0.0844 - 375TYR HE1 6164 11.364 4.351 13.211 0.4717 -0.9482 -1.9823 - 375TYR CZ 6165 11.486 4.469 13.077 -0.2486 0.4447 0.1020 - 375TYR OH 6166 11.469 4.378 12.970 0.0063 -0.1537 0.5770 - 375TYR HH 6167 11.509 4.297 13.002 -0.1672 -0.7285 -0.6810 - 375TYR CD2 6168 11.579 4.664 13.174 -0.1128 0.1490 -0.3762 - 375TYR HD2 6169 11.640 4.752 13.157 0.4591 -0.3793 -1.0688 - 375TYR CE2 6170 11.557 4.586 13.063 -0.7877 0.6850 -0.6201 - 375TYR HE2 6171 11.613 4.605 12.973 0.3387 -1.8644 -0.4657 - 375TYR C 6172 11.654 4.944 13.337 0.2508 0.0234 -0.0729 - 375TYR O 6173 11.593 4.958 13.231 -0.6128 -0.2561 0.3822 - 376LEU N 6174 11.730 5.048 13.377 0.0361 0.0129 0.3408 - 376LEU HN 6175 11.773 5.045 13.467 -1.6440 0.7903 1.2004 - 376LEU CA 6176 11.763 5.163 13.298 0.3612 0.0113 0.4828 - 376LEU HA 6177 11.718 5.154 13.200 0.1934 -1.4676 0.6778 - 376LEU CB 6178 11.717 5.289 13.372 0.0008 -0.0411 0.3495 - 376LEU HB1 6179 11.803 5.326 13.432 0.0933 1.6432 -0.7828 - 376LEU HB2 6180 11.638 5.257 13.443 0.1932 0.1082 0.6433 - 376LEU CG 6181 11.643 5.387 13.279 0.1972 0.1290 0.3761 - 376LEU HG 6182 11.700 5.398 13.184 0.0101 -2.2584 -0.0389 - 376LEU CD1 6183 11.636 5.523 13.349 0.2982 -0.1805 0.9820 - 376LEU HD11 6184 11.577 5.509 13.442 0.4072 -0.5659 0.9950 - 376LEU HD12 6185 11.737 5.565 13.370 0.1926 0.1308 0.9019 - 376LEU HD13 6186 11.574 5.590 13.285 1.6392 -0.7811 -0.9508 - 376LEU CD2 6187 11.503 5.332 13.244 0.3391 -0.2264 0.3025 - 376LEU HD21 6188 11.456 5.387 13.160 -0.2424 -1.8557 -0.4278 - 376LEU HD22 6189 11.437 5.332 13.333 -0.2482 0.9429 -0.1279 - 376LEU HD23 6190 11.514 5.225 13.219 -2.5740 -0.4994 0.1874 - 376LEU C 6191 11.909 5.179 13.276 0.2547 -0.0065 -0.2339 - 376LEU O 6192 11.955 5.279 13.220 -0.4695 0.3934 -0.1135 - 377GLY N 6193 11.988 5.079 13.319 -0.0721 -0.0051 0.3736 - 377GLY HN 6194 11.944 5.003 13.367 0.3962 -1.0369 -0.8037 - 377GLY CA 6195 12.128 5.063 13.298 -0.1084 0.2572 -0.0332 - 377GLY HA1 6196 12.172 4.987 13.360 -1.4000 -2.6371 -2.6453 - 377GLY HA2 6197 12.169 5.162 13.313 0.0382 -0.3009 3.3147 - 377GLY C 6198 12.154 5.036 13.153 0.3221 -0.0813 0.1012 - 377GLY O 6199 12.238 5.102 13.093 0.0994 0.3637 0.2782 - 378GLU N 6200 12.077 4.943 13.095 0.5035 -0.1520 -0.0224 - 378GLU HN 6201 12.025 4.877 13.148 -0.8317 0.4982 -0.5220 - 378GLU CA 6202 12.041 4.937 12.956 -0.3864 0.1534 0.2003 - 378GLU HA 6203 12.132 4.934 12.898 -0.7283 -0.2570 -0.3106 - 378GLU CB 6204 11.952 4.814 12.930 -0.3369 0.1925 -0.1758 - 378GLU HB1 6205 11.926 4.811 12.822 2.1955 0.9651 -0.8136 - 378GLU HB2 6206 11.861 4.816 12.993 1.4777 -2.3345 2.5606 - 378GLU CG 6207 12.027 4.684 12.960 -0.2423 0.2270 -0.2263 - 378GLU HG1 6208 12.136 4.698 12.944 0.1384 -1.8075 0.6302 - 378GLU HG2 6209 11.999 4.614 12.878 1.0837 -0.3935 -0.1589 - 378GLU CD 6210 12.006 4.629 13.100 -0.6916 -0.1815 -0.4527 - 378GLU OE1 6211 11.949 4.699 13.188 -0.2867 -0.2453 -0.1466 - 378GLU OE2 6212 12.057 4.516 13.119 0.1429 0.2984 0.1571 - 378GLU C 6213 11.958 5.057 12.925 -0.1755 0.2936 0.1669 - 378GLU O 6214 11.869 5.092 13.002 -0.5082 -0.2566 0.0274 - 379PHE N 6215 11.989 5.131 12.817 0.9139 0.2526 0.4518 - 379PHE HN 6216 12.050 5.096 12.747 0.8151 0.0301 0.4780 - 379PHE CA 6217 11.943 5.266 12.812 0.2869 0.0380 0.3273 - 379PHE HA 6218 11.924 5.304 12.911 0.0171 -1.1181 0.7307 - 379PHE CB 6219 12.053 5.356 12.753 -0.1002 0.3349 0.0745 - 379PHE HB1 6220 12.061 5.357 12.642 0.6220 1.4868 0.1371 - 379PHE HB2 6221 12.151 5.332 12.801 -0.3126 -1.6095 -0.4334 - 379PHE CG 6222 12.049 5.493 12.810 -0.1463 0.1965 0.4012 - 379PHE CD1 6223 12.059 5.518 12.944 0.4251 0.0598 0.3847 - 379PHE HD1 6224 12.081 5.447 13.023 2.2356 -0.0702 -0.2427 - 379PHE CE1 6225 12.072 5.647 12.989 0.4190 0.1449 0.1433 - 379PHE HE1 6226 12.088 5.668 13.094 -1.3489 -0.2424 0.4858 - 379PHE CZ 6227 12.071 5.751 12.899 0.0294 0.1631 0.1655 - 379PHE HZ 6228 12.081 5.853 12.933 -0.3306 0.3249 -0.2017 - 379PHE CD2 6229 12.049 5.597 12.719 1.0625 -0.0426 0.1354 - 379PHE HD2 6230 12.035 5.581 12.613 1.5239 -1.6571 0.3097 - 379PHE CE2 6231 12.063 5.726 12.764 0.6457 -0.0079 0.1611 - 379PHE HE2 6232 12.065 5.811 12.697 -1.8013 0.7834 1.0967 - 379PHE C 6233 11.807 5.281 12.753 0.3740 -0.4253 0.0190 - 379PHE O 6234 11.786 5.343 12.648 0.4489 0.2218 0.3867 - 380THR N 6235 11.711 5.218 12.823 -0.1946 0.3902 -0.0310 - 380THR HN 6236 11.738 5.170 12.906 1.3824 0.1806 -0.6514 - 380THR CA 6237 11.572 5.235 12.797 -0.1964 0.1870 -0.1966 - 380THR HA 6238 11.552 5.231 12.691 1.5157 1.0609 -0.5542 - 380THR CB 6239 11.487 5.134 12.868 0.0493 0.0919 -0.0261 - 380THR HB 6240 11.380 5.161 12.853 -0.0187 0.7499 1.6248 - 380THR OG1 6241 11.510 5.130 13.008 -0.0007 0.2900 -0.0185 - 380THR HG1 6242 11.604 5.119 13.025 0.2808 1.6254 -0.7818 - 380THR CG2 6243 11.512 4.994 12.808 0.6737 0.1892 -0.0035 - 380THR HG21 6244 11.612 4.957 12.838 -0.8492 -2.1515 2.2130 - 380THR HG22 6245 11.507 5.004 12.698 -1.7613 -1.1467 -0.0311 - 380THR HG23 6246 11.434 4.920 12.837 0.8770 -0.0672 -0.0875 - 380THR C 6247 11.534 5.371 12.843 0.3552 0.1673 0.3281 - 380THR O 6248 11.591 5.419 12.941 0.0777 0.0123 0.5679 - 381MET N 6249 11.441 5.437 12.771 0.0953 -0.3594 0.1820 - 381MET HN 6250 11.411 5.385 12.692 1.1945 -1.7290 0.6601 - 381MET CA 6251 11.411 5.575 12.797 -0.3711 -0.3948 -0.1912 - 381MET HA 6252 11.489 5.630 12.846 -0.4910 -1.4621 1.2013 - 381MET CB 6253 11.376 5.652 12.669 -0.1180 0.1983 0.0915 - 381MET HB1 6254 11.310 5.600 12.596 -0.6903 -0.4946 1.1251 - 381MET HB2 6255 11.317 5.745 12.683 1.8553 1.4862 -0.0085 - 381MET CG 6256 11.506 5.684 12.595 -0.3256 0.0500 -0.3324 - 381MET HG1 6257 11.572 5.595 12.596 0.5921 0.7552 1.0918 - 381MET HG2 6258 11.481 5.704 12.488 -0.6077 1.0943 -0.0740 - 381MET SD 6259 11.583 5.836 12.660 0.0674 -0.2993 0.0170 - 381MET CE 6260 11.704 5.741 12.757 -0.0445 -0.7567 -0.2913 - 381MET HE1 6261 11.789 5.809 12.781 -0.9906 -0.6841 2.9263 - 381MET HE2 6262 11.743 5.657 12.697 -0.1593 0.0696 -1.5234 - 381MET HE3 6263 11.657 5.712 12.854 -0.5104 -2.6382 -1.0838 - 381MET C 6264 11.288 5.570 12.881 -0.1165 -0.4086 0.1776 - 381MET O 6265 11.195 5.500 12.843 0.1388 -0.6051 -0.0890 - 382PRO N 6266 11.280 5.640 12.991 -0.3462 -0.6101 0.2889 - 382PRO CD 6267 11.392 5.680 13.075 -0.3229 0.2060 -0.1310 - 382PRO HD1 6268 11.480 5.617 13.052 0.1885 1.4654 -1.6130 - 382PRO HD2 6269 11.406 5.789 13.060 -0.5009 0.3772 0.9703 - 382PRO CA 6270 11.159 5.650 13.067 -0.3148 -0.4741 0.3215 - 382PRO HA 6271 11.111 5.554 13.076 -0.5027 -0.5040 -0.8969 - 382PRO CB 6272 11.195 5.698 13.207 0.3150 -0.1683 0.0500 - 382PRO HB1 6273 11.151 5.633 13.286 1.5047 -1.5243 -0.4218 - 382PRO HB2 6274 11.179 5.803 13.241 -0.4349 -0.7956 1.6909 - 382PRO CG 6275 11.342 5.655 13.218 0.4369 0.2414 0.1298 - 382PRO HG1 6276 11.338 5.544 13.230 -0.3203 0.0561 -1.8978 - 382PRO HG2 6277 11.392 5.703 13.305 0.8435 -2.7817 1.5812 - 382PRO C 6278 11.070 5.754 13.007 -0.1972 -0.2583 0.5335 - 382PRO O 6279 11.105 5.872 13.012 -0.0589 -0.2748 -0.1942 - 383THR N 6280 10.965 5.707 12.938 0.4910 -0.6255 -0.2739 - 383THR HN 6281 10.954 5.609 12.924 -1.2088 -0.2606 -1.6298 - 383THR CA 6282 10.884 5.788 12.852 -0.0377 -0.5328 0.3187 - 383THR HA 6283 10.914 5.892 12.857 -0.4822 -0.4254 0.8253 - 383THR CB 6284 10.894 5.734 12.712 0.1776 0.3770 -0.0109 - 383THR HB 6285 10.830 5.799 12.648 0.3115 1.1906 0.6614 - 383THR OG1 6286 10.874 5.594 12.704 0.4462 0.3769 -0.5957 - 383THR HG1 6287 10.817 5.568 12.776 0.4146 -1.5592 -1.3075 - 383THR CG2 6288 11.039 5.749 12.665 0.1846 0.3976 0.0316 - 383THR HG21 6289 11.078 5.851 12.688 -0.5140 0.9460 -1.2421 - 383THR HG22 6290 11.099 5.664 12.704 0.5721 1.4563 1.7573 - 383THR HG23 6291 11.037 5.735 12.555 1.0313 -1.5873 0.2761 - 383THR C 6292 10.739 5.783 12.885 -0.0623 -0.4590 0.2365 - 383THR O 6293 10.687 5.674 12.910 0.1603 -0.6028 0.0631 - 384HIS N 6294 10.663 5.894 12.894 0.1944 -0.2711 0.1290 - 384HIS HN 6295 10.705 5.980 12.922 -1.6662 1.8011 -3.4449 - 384HIS CA 6296 10.521 5.887 12.912 0.0642 0.4025 -0.5686 - 384HIS HA 6297 10.502 5.817 12.993 -1.8475 -0.0479 -1.3877 - 384HIS CB 6298 10.466 6.027 12.944 0.5680 0.4280 0.1660 - 384HIS HB1 6299 10.363 6.048 12.909 0.1288 -3.5056 -0.9090 - 384HIS HB2 6300 10.526 6.101 12.887 1.4082 -1.3021 -1.2043 - 384HIS ND1 6301 10.549 6.142 13.148 0.4049 0.2082 0.3028 - 384HIS CG 6302 10.450 6.067 13.088 0.4062 0.3031 0.1817 - 384HIS CE1 6303 10.511 6.161 13.273 0.0757 -0.2046 0.2620 - 384HIS HE1 6304 10.568 6.217 13.347 -0.7994 3.0160 -1.4556 - 384HIS NE2 6305 10.385 6.114 13.292 0.0376 -0.3528 -0.3580 - 384HIS HE2 6306 10.329 6.118 13.375 -0.1821 -1.7748 -0.4118 - 384HIS CD2 6307 10.349 6.047 13.176 0.1462 -0.5128 -0.2958 - 384HIS HD2 6308 10.251 6.004 13.157 -0.2996 0.3077 0.1012 - 384HIS C 6309 10.467 5.836 12.783 0.0105 -0.3552 -0.2452 - 384HIS O 6310 10.517 5.861 12.674 0.0819 0.0570 -0.1139 - 385PRO N 6311 10.359 5.763 12.786 -0.1949 -0.0439 0.1907 - 385PRO CD 6312 10.303 5.692 12.900 0.0164 0.2857 0.5066 - 385PRO HD1 6313 10.381 5.628 12.946 2.9517 2.5682 -1.2346 - 385PRO HD2 6314 10.266 5.771 12.969 -1.7727 -0.4397 0.3799 - 385PRO CA 6315 10.269 5.757 12.674 -0.3176 0.1261 0.2840 - 385PRO HA 6316 10.319 5.778 12.580 -0.4379 0.0211 0.1916 - 385PRO CB 6317 10.199 5.623 12.695 0.2716 -0.2348 -0.0536 - 385PRO HB1 6318 10.265 5.545 12.653 1.9949 1.1001 0.1705 - 385PRO HB2 6319 10.104 5.606 12.639 0.0993 0.5107 0.0004 - 385PRO CG 6320 10.183 5.611 12.848 0.3324 0.1607 -0.0169 - 385PRO HG1 6321 10.185 5.504 12.878 -0.6376 0.6431 1.8120 - 385PRO HG2 6322 10.089 5.661 12.878 -0.0030 -0.0825 -0.6525 - 385PRO C 6323 10.170 5.866 12.695 0.1986 0.6674 -0.0928 - 385PRO O 6324 10.184 5.949 12.785 0.8976 0.2502 0.1779 - 386LEU N 6325 10.064 5.861 12.612 0.1364 0.6922 -0.0189 - 386LEU HN 6326 10.068 5.791 12.541 -2.8666 1.9803 -1.4403 - 386LEU CA 6327 9.933 5.902 12.651 0.1682 0.2937 0.5249 - 386LEU HA 6328 9.938 6.007 12.675 1.6620 0.9257 -2.4560 - 386LEU CB 6329 9.832 5.897 12.535 0.6249 0.0252 0.1308 - 386LEU HB1 6330 9.880 5.875 12.437 -2.8849 -3.1026 -0.9116 - 386LEU HB2 6331 9.756 5.818 12.549 1.2025 -1.0989 -3.0568 - 386LEU CG 6332 9.740 6.019 12.513 0.1004 -0.4004 0.0205 - 386LEU HG 6333 9.800 6.101 12.469 -0.1693 -0.0059 0.4069 - 386LEU CD1 6334 9.629 5.986 12.411 0.3353 -0.0687 -0.3494 - 386LEU HD11 6335 9.550 6.063 12.414 -0.2652 -0.6999 0.1194 - 386LEU HD12 6336 9.593 5.883 12.433 1.9975 -0.2870 1.3680 - 386LEU HD13 6337 9.675 5.987 12.310 1.6982 1.2794 0.2740 - 386LEU CD2 6338 9.682 6.074 12.644 0.6589 0.3488 -0.0409 - 386LEU HD21 6339 9.614 5.997 12.686 0.6635 0.7858 0.7776 - 386LEU HD22 6340 9.753 6.099 12.726 -0.2003 2.0290 0.1828 - 386LEU HD23 6341 9.613 6.157 12.620 1.4413 1.0776 0.2128 - 386LEU C 6342 9.877 5.825 12.766 0.0016 0.0757 0.2988 - 386LEU O 6343 9.897 5.705 12.779 -0.2916 0.0822 0.7847 - 387TYR N 6344 9.820 5.906 12.857 -0.3640 0.3566 -0.1762 - 387TYR HN 6345 9.820 6.004 12.844 -1.1809 0.3795 -0.0147 - 387TYR CA 6346 9.756 5.869 12.980 0.2692 0.0455 0.0525 - 387TYR HA 6347 9.832 5.827 13.044 -1.0312 -0.2183 1.4211 - 387TYR CB 6348 9.691 5.993 13.044 -0.0989 0.0243 -0.2664 - 387TYR HB1 6349 9.593 6.012 12.996 1.5622 1.2039 -3.1599 - 387TYR HB2 6350 9.666 5.974 13.151 1.2541 0.2788 0.0961 - 387TYR CG 6351 9.770 6.118 13.026 -0.1032 0.0844 0.1025 - 387TYR CD1 6352 9.700 6.227 12.980 -0.5934 -0.1623 0.2606 - 387TYR HD1 6353 9.593 6.222 12.969 -0.6240 -0.0538 0.5665 - 387TYR CE1 6354 9.765 6.338 12.931 -0.4079 -0.3209 0.1449 - 387TYR HE1 6355 9.706 6.420 12.892 0.0616 0.0569 0.2482 - 387TYR CZ 6356 9.902 6.343 12.940 -0.3938 0.1172 -0.2162 - 387TYR OH 6357 9.964 6.456 12.883 0.0843 0.1255 0.3118 - 387TYR HH 6358 10.058 6.438 12.881 -0.4607 -2.7081 -0.0017 - 387TYR CD2 6359 9.907 6.123 13.035 -0.0874 -0.0739 0.0525 - 387TYR HD2 6360 9.962 6.031 13.053 0.7075 0.2908 -0.5105 - 387TYR CE2 6361 9.971 6.239 12.997 -0.5301 0.1333 -0.0450 - 387TYR HE2 6362 10.078 6.246 13.002 -0.5652 0.1359 0.7952 - 387TYR C 6363 9.654 5.762 12.965 0.3674 -0.0594 0.1376 - 387TYR O 6364 9.597 5.754 12.856 0.3428 -0.0998 0.1583 - 388PRO N 6365 9.606 5.686 13.059 -0.1341 -0.3493 -0.3425 - 388PRO CD 6366 9.657 5.668 13.194 -0.0718 0.4280 -0.2635 - 388PRO HD1 6367 9.619 5.754 13.253 0.1425 -0.1671 0.7543 - 388PRO HD2 6368 9.768 5.662 13.200 -0.0149 1.1716 -0.4841 - 388PRO CA 6369 9.474 5.632 13.047 -0.2590 -0.1076 -0.0903 - 388PRO HA 6370 9.476 5.559 12.967 0.0167 0.3550 -0.5077 - 388PRO CB 6371 9.443 5.566 13.182 -0.1299 -0.5912 -0.2977 - 388PRO HB1 6372 9.388 5.472 13.162 -1.2695 0.1406 -0.5985 - 388PRO HB2 6373 9.388 5.629 13.255 -0.4754 -2.2139 0.8240 - 388PRO CG 6374 9.584 5.540 13.236 0.0636 0.3236 -0.3425 - 388PRO HG1 6375 9.639 5.453 13.193 0.4898 0.3751 0.0866 - 388PRO HG2 6376 9.587 5.525 13.346 1.6444 -0.8385 -0.5476 - 388PRO C 6377 9.368 5.730 13.012 0.0228 0.1597 -0.1962 - 388PRO O 6378 9.340 5.822 13.089 0.1606 0.2555 -0.2564 - 389LEU N 6379 9.290 5.717 12.903 0.3400 -0.1086 -0.3910 - 389LEU HN 6380 9.317 5.655 12.830 0.2306 0.1398 -0.6333 - 389LEU CA 6381 9.178 5.802 12.876 0.2529 0.0698 0.4800 - 389LEU HA 6382 9.165 5.878 12.951 0.0841 2.1089 -1.5885 - 389LEU CB 6383 9.200 5.880 12.745 -0.3131 -0.1373 0.2608 - 389LEU HB1 6384 9.114 5.951 12.734 -0.6021 -0.3552 1.1790 - 389LEU HB2 6385 9.193 5.799 12.668 -1.4252 0.0934 0.1167 - 389LEU CG 6386 9.333 5.956 12.735 -0.3790 -0.0461 0.1183 - 389LEU HG 6387 9.418 5.885 12.741 0.1833 0.5211 -1.2038 - 389LEU CD1 6388 9.322 6.024 12.597 0.5907 -0.1363 0.0060 - 389LEU HD11 6389 9.340 5.946 12.520 0.1922 0.7809 -1.0169 - 389LEU HD12 6390 9.223 6.072 12.590 0.6362 -0.0926 -0.3491 - 389LEU HD13 6391 9.407 6.096 12.588 0.9407 -0.5861 -0.3217 - 389LEU CD2 6392 9.346 6.065 12.843 -0.1285 -0.0071 0.0551 - 389LEU HD21 6393 9.252 6.123 12.852 0.8288 1.4026 0.9581 - 389LEU HD22 6394 9.424 6.134 12.806 0.2405 -0.2983 0.2842 - 389LEU HD23 6395 9.366 6.030 12.947 2.3949 -0.6804 -0.6626 - 389LEU C 6396 9.053 5.722 12.878 0.2256 0.1095 -0.0436 - 389LEU O 6397 9.048 5.604 12.842 0.4789 0.1632 -0.2500 - 390LEU N 6398 8.951 5.788 12.935 -0.0637 -0.6069 0.2855 - 390LEU HN 6399 8.968 5.878 12.976 -1.5962 0.3775 -1.2121 - 390LEU CA 6400 8.844 5.713 12.993 -0.2520 -0.6917 -0.1719 - 390LEU HA 6401 8.826 5.625 12.933 1.9615 -0.6553 -0.8908 - 390LEU CB 6402 8.849 5.672 13.141 -0.1397 -0.0088 0.0163 - 390LEU HB1 6403 8.747 5.637 13.165 0.4024 -1.3341 0.4509 - 390LEU HB2 6404 8.921 5.587 13.151 -2.6711 -2.3253 -1.3270 - 390LEU CG 6405 8.899 5.771 13.247 0.3035 -0.0943 -0.1087 - 390LEU HG 6406 8.997 5.806 13.207 0.5225 -0.2483 0.2870 - 390LEU CD1 6407 8.918 5.688 13.375 0.0046 0.0740 0.0430 - 390LEU HD11 6408 8.831 5.625 13.405 -0.5849 0.6940 -0.3308 - 390LEU HD12 6409 8.951 5.749 13.462 -2.1444 0.2360 0.7665 - 390LEU HD13 6410 9.005 5.621 13.358 0.9517 0.7763 2.0270 - 390LEU CD2 6411 8.804 5.891 13.264 0.3429 -0.1485 0.4317 - 390LEU HD21 6412 8.698 5.862 13.281 0.1094 0.1335 -0.4928 - 390LEU HD22 6413 8.799 5.954 13.173 1.9297 -2.0522 -0.9935 - 390LEU HD23 6414 8.847 5.956 13.343 -1.3681 1.3915 0.1114 - 390LEU C 6415 8.721 5.791 12.961 0.1391 0.0177 0.0460 - 390LEU O 6416 8.712 5.914 12.961 -0.4395 -0.0272 -0.1619 - 391ARG N 6417 8.620 5.710 12.927 -0.0275 0.0810 0.3924 - 391ARG HN 6418 8.640 5.613 12.912 0.7045 0.5661 -1.7552 - 391ARG CA 6419 8.491 5.768 12.906 0.0403 0.0561 -0.1418 - 391ARG HA 6420 8.489 5.875 12.925 -0.6394 0.2133 -1.1226 - 391ARG CB 6421 8.430 5.752 12.766 -0.1308 -0.0965 -0.0543 - 391ARG HB1 6422 8.516 5.767 12.696 0.3650 -1.7058 0.2188 - 391ARG HB2 6423 8.415 5.645 12.742 1.2806 -0.2929 -0.1111 - 391ARG CG 6424 8.310 5.839 12.728 -0.1579 -0.1828 -0.1757 - 391ARG HG1 6425 8.323 5.831 12.617 -0.0790 0.2848 -0.1995 - 391ARG HG2 6426 8.321 5.943 12.766 -1.9174 -0.1693 0.2793 - 391ARG CD 6427 8.170 5.783 12.754 -0.4065 0.5312 0.0204 - 391ARG HD1 6428 8.150 5.766 12.862 -0.3652 -0.0605 -0.0622 - 391ARG HD2 6429 8.165 5.689 12.696 -0.9244 1.4054 -1.3455 - 391ARG NE 6430 8.077 5.883 12.696 -0.2223 0.5821 -0.1825 - 391ARG HE 6431 8.096 5.981 12.704 2.4027 0.2174 -1.7977 - 391ARG CZ 6432 7.942 5.867 12.678 -0.0868 -0.0774 -0.6011 - 391ARG NH1 6433 7.862 5.961 12.620 -0.4681 -0.3805 -0.5701 - 391ARG HH11 6434 7.911 6.041 12.587 -0.6071 0.2355 0.7070 - 391ARG HH12 6435 7.775 5.929 12.583 0.2107 -2.9306 0.0080 - 391ARG NH2 6436 7.890 5.745 12.711 -0.5923 0.3905 0.3346 - 391ARG HH21 6437 7.793 5.727 12.696 0.2574 -2.3929 -1.7185 - 391ARG HH22 6438 7.950 5.681 12.760 0.1153 0.6932 -0.1328 - 391ARG C 6439 8.398 5.698 12.999 0.1472 0.0334 -0.0636 - 391ARG O 6440 8.397 5.576 13.015 0.1058 -0.0012 -0.3403 - 392LEU N 6441 8.322 5.774 13.080 0.1613 -0.1810 0.1593 - 392LEU HN 6442 8.325 5.873 13.066 -1.3014 -0.3598 -1.4222 - 392LEU CA 6443 8.260 5.719 13.197 -0.1548 -0.1495 0.0049 - 392LEU HA 6444 8.299 5.620 13.217 0.6347 0.4013 1.2274 - 392LEU CB 6445 8.268 5.799 13.328 -0.4229 0.1806 -0.1788 - 392LEU HB1 6446 8.206 5.753 13.408 -1.1798 0.1675 -0.7753 - 392LEU HB2 6447 8.218 5.897 13.315 -2.6926 -0.6821 1.9566 - 392LEU CG 6448 8.410 5.820 13.383 -0.4404 -0.0453 -0.0390 - 392LEU HG 6449 8.468 5.890 13.319 0.2193 0.2607 0.9021 - 392LEU CD1 6450 8.404 5.873 13.527 0.3246 -0.6202 0.2091 - 392LEU HD11 6451 8.345 5.800 13.586 -0.5465 -0.1853 -0.1201 - 392LEU HD12 6452 8.507 5.873 13.569 -0.3518 -0.5167 1.8702 - 392LEU HD13 6453 8.353 5.971 13.536 0.8057 -0.3228 -0.2647 - 392LEU CD2 6454 8.487 5.688 13.400 -0.2858 -0.0212 -0.5606 - 392LEU HD21 6455 8.444 5.638 13.490 0.3670 0.7231 0.1758 - 392LEU HD22 6456 8.594 5.701 13.426 0.7452 -1.6966 -3.8630 - 392LEU HD23 6457 8.491 5.618 13.314 -0.4678 -0.1054 -0.5013 - 392LEU C 6458 8.115 5.693 13.173 -0.2699 -0.2053 0.7340 - 392LEU O 6459 8.049 5.771 13.106 0.4338 -0.0897 0.1957 - 393ALA N 6460 8.057 5.583 13.224 -0.5422 -0.6650 -0.5754 - 393ALA HN 6461 8.107 5.513 13.274 -0.0097 0.0995 -0.0300 - 393ALA CA 6462 7.916 5.591 13.247 -0.4812 0.1171 -0.4537 - 393ALA HA 6463 7.856 5.632 13.167 -3.3063 -2.5094 0.3225 - 393ALA CB 6464 7.854 5.452 13.266 0.1124 -0.1453 -0.4767 - 393ALA HB1 6465 7.893 5.402 13.358 0.7798 -0.2311 -0.8035 - 393ALA HB2 6466 7.745 5.449 13.285 -0.0058 0.1327 -1.1200 - 393ALA HB3 6467 7.874 5.390 13.176 -1.4517 0.1322 -1.0152 - 393ALA C 6468 7.882 5.664 13.372 0.2665 0.8937 -0.6924 - 393ALA O 6469 7.773 5.721 13.363 0.4672 1.2604 -0.8072 - 394LEU N 6470 7.966 5.671 13.477 -0.3489 0.6849 -0.1852 - 394LEU HN 6471 8.033 5.599 13.497 0.2549 0.9832 -1.1145 - 394LEU CA 6472 7.973 5.770 13.579 -0.1248 0.2556 0.2188 - 394LEU HA 6473 8.029 5.844 13.523 1.6690 -0.8136 0.5889 - 394LEU CB 6474 7.839 5.834 13.620 -0.3788 -0.3269 0.3102 - 394LEU HB1 6475 7.753 5.766 13.605 -0.6679 0.2225 -0.5264 - 394LEU HB2 6476 7.836 5.877 13.723 0.6703 -0.2895 0.3370 - 394LEU CG 6477 7.818 5.963 13.539 0.0657 -0.7216 -0.4199 - 394LEU HG 6478 7.835 5.943 13.431 1.1028 -1.7885 -0.0680 - 394LEU CD1 6479 7.673 6.009 13.560 0.5553 0.5614 0.1431 - 394LEU HD11 6480 7.588 5.944 13.533 1.0071 -0.0778 0.2530 - 394LEU HD12 6481 7.648 6.108 13.517 -1.9127 0.2507 0.8449 - 394LEU HD13 6482 7.660 6.020 13.670 -4.5628 -1.1551 -0.2851 - 394LEU CD2 6483 7.919 6.078 13.560 0.4426 -1.1233 -0.0781 - 394LEU HD21 6484 7.954 6.088 13.665 0.4899 -1.5944 -0.0419 - 394LEU HD22 6485 8.013 6.048 13.509 0.9184 0.1434 0.0733 - 394LEU HD23 6486 7.884 6.173 13.515 1.0073 -0.3879 1.0572 - 394LEU C 6487 8.063 5.750 13.696 -0.3289 -0.2212 0.2931 - 394LEU O 6488 8.142 5.656 13.709 -0.1904 -0.1311 0.0886 - 395ASP N 6489 8.074 5.860 13.773 -0.2465 -0.0505 0.0319 - 395ASP HN 6490 8.017 5.935 13.740 0.1954 0.7550 1.0923 - 395ASP CA 6491 8.178 5.885 13.867 -0.1792 0.3160 -0.1464 - 395ASP HA 6492 8.256 5.815 13.840 -1.1425 -0.2736 -1.4412 - 395ASP CB 6493 8.225 6.031 13.862 -0.1376 0.2984 -0.2378 - 395ASP HB1 6494 8.257 6.039 13.756 0.5133 0.9322 0.0095 - 395ASP HB2 6495 8.141 6.103 13.872 -0.9396 -0.9469 2.0733 - 395ASP CG 6496 8.338 6.074 13.955 -0.0610 -0.0379 -0.1859 - 395ASP OD1 6497 8.444 6.007 13.945 0.1012 0.0043 1.2783 - 395ASP OD2 6498 8.319 6.171 14.033 -0.1554 0.1520 -0.4349 - 395ASP C 6499 8.160 5.833 14.006 0.0815 0.1606 -0.1656 - 395ASP O 6500 8.258 5.794 14.070 -0.2480 -0.4792 -0.0597 - 396PHE N 6501 8.038 5.813 14.057 0.1442 0.0522 -0.0609 - 396PHE HN 6502 7.954 5.833 14.008 0.7699 0.8240 -0.8065 - 396PHE CA 6503 8.026 5.762 14.190 0.1519 0.0491 -0.0567 - 396PHE HA 6504 8.094 5.821 14.249 1.3875 0.7796 -2.2339 - 396PHE CB 6505 7.883 5.780 14.243 0.0224 -0.2539 -0.3050 - 396PHE HB1 6506 7.856 5.883 14.210 1.3731 0.2868 0.2787 - 396PHE HB2 6507 7.806 5.704 14.215 -1.1771 0.9655 -0.3540 - 396PHE CG 6508 7.889 5.789 14.392 0.4038 -0.0781 -0.3290 - 396PHE CD1 6509 7.875 5.677 14.471 -0.1977 0.2400 0.0230 - 396PHE HD1 6510 7.862 5.580 14.425 -0.5520 0.5609 -0.5638 - 396PHE CE1 6511 7.886 5.679 14.608 0.0603 0.6411 -0.0116 - 396PHE HE1 6512 7.889 5.589 14.667 0.0048 0.2345 -0.6211 - 396PHE CZ 6513 7.914 5.800 14.666 -0.6580 0.6144 0.3827 - 396PHE HZ 6514 7.926 5.805 14.773 1.1756 0.0980 0.2032 - 396PHE CD2 6515 7.905 5.911 14.452 0.2352 -0.0930 -0.2550 - 396PHE HD2 6516 7.917 5.998 14.388 -1.8387 0.5661 0.2543 - 396PHE CE2 6517 7.904 5.914 14.589 -0.3470 0.2018 -0.2689 - 396PHE HE2 6518 7.924 6.007 14.640 -1.0911 0.7288 -0.9376 - 396PHE C 6519 8.066 5.618 14.192 -0.2613 -0.0669 -0.0871 - 396PHE O 6520 8.128 5.566 14.285 0.0873 0.0616 -0.2523 - 397ARG N 6521 8.034 5.548 14.082 -0.8690 0.1404 -0.0381 - 397ARG HN 6522 7.975 5.598 14.020 -1.8769 -1.2930 -0.2694 - 397ARG CA 6523 8.078 5.416 14.047 -0.1919 0.3248 0.1225 - 397ARG HA 6524 8.045 5.344 14.120 -0.3099 0.3167 0.0589 - 397ARG CB 6525 8.032 5.363 13.910 0.2320 0.1053 0.0598 - 397ARG HB1 6526 8.044 5.435 13.827 0.5713 -0.8999 -0.7594 - 397ARG HB2 6527 8.090 5.272 13.885 -1.1422 -0.6612 -0.3078 - 397ARG CG 6528 7.886 5.316 13.913 0.3337 -0.1389 1.3536 - 397ARG HG1 6529 7.881 5.233 13.987 2.7624 -0.7854 0.7935 - 397ARG HG2 6530 7.870 5.275 13.811 -1.5374 -1.0259 1.9982 - 397ARG CD 6531 7.784 5.427 13.939 -0.1509 -0.0829 -0.7348 - 397ARG HD1 6532 7.784 5.451 14.047 0.6923 -0.6379 -0.6075 - 397ARG HD2 6533 7.801 5.519 13.881 2.6056 0.2322 0.5663 - 397ARG NE 6534 7.650 5.366 13.914 -0.2677 -0.2132 0.2097 - 397ARG HE 6535 7.641 5.267 13.901 0.0219 -0.0776 -1.0701 - 397ARG CZ 6536 7.535 5.431 13.946 -0.3851 -0.1771 -0.2894 - 397ARG NH1 6537 7.531 5.563 13.980 0.0456 -0.1892 -0.2123 - 397ARG HH11 6538 7.615 5.617 13.978 -0.6309 0.7946 -2.7555 - 397ARG HH12 6539 7.444 5.610 13.994 0.1146 -0.7717 2.1011 - 397ARG NH2 6540 7.413 5.368 13.937 -0.1437 -0.6725 -0.1514 - 397ARG HH21 6541 7.337 5.432 13.942 0.0209 -0.7797 4.2211 - 397ARG HH22 6542 7.406 5.270 13.919 -0.7921 -0.7801 0.7184 - 397ARG C 6543 8.226 5.406 14.033 -0.2313 -0.0610 -0.0091 - 397ARG O 6544 8.283 5.304 14.072 0.3348 0.4247 0.4355 - 398LYS N 6545 8.290 5.509 13.974 0.0704 -0.0371 0.3605 - 398LYS HN 6546 8.237 5.589 13.946 0.0348 0.6125 2.2814 - 398LYS CA 6547 8.432 5.523 13.962 0.0672 -0.1252 0.2010 - 398LYS HA 6548 8.469 5.436 13.910 1.9620 0.5125 0.4625 - 398LYS CB 6549 8.468 5.648 13.881 0.0088 -0.0069 0.3545 - 398LYS HB1 6550 8.489 5.739 13.941 -0.2838 0.5089 -0.3304 - 398LYS HB2 6551 8.388 5.666 13.806 -0.5520 -0.4991 0.8467 - 398LYS CG 6552 8.586 5.638 13.783 -0.3524 -0.1504 -0.0828 - 398LYS HG1 6553 8.567 5.549 13.719 -2.7817 0.3109 -0.0174 - 398LYS HG2 6554 8.586 5.728 13.719 2.3856 -2.0618 -2.7734 - 398LYS CD 6555 8.723 5.631 13.849 -0.2044 0.2930 -0.3193 - 398LYS HD1 6556 8.724 5.533 13.903 -1.0567 0.4674 0.0045 - 398LYS HD2 6557 8.800 5.623 13.770 0.3522 2.5737 -0.0209 - 398LYS CE 6558 8.748 5.751 13.941 0.1274 0.0593 -0.1061 - 398LYS HE1 6559 8.750 5.842 13.879 0.7240 -0.4885 -0.8810 - 398LYS HE2 6560 8.679 5.768 14.027 1.4906 1.0645 0.7911 - 398LYS NZ 6561 8.888 5.741 13.989 0.3602 -0.1454 -0.8255 - 398LYS HZ1 6562 8.933 5.654 13.956 -2.1890 -0.9278 -2.2629 - 398LYS HZ2 6563 8.948 5.807 13.935 -1.0478 -0.3016 -2.5743 - 398LYS HZ3 6564 8.902 5.765 14.089 1.6553 -4.1100 -0.0710 - 398LYS C 6565 8.506 5.521 14.092 0.1629 -0.2095 0.1397 - 398LYS O 6566 8.597 5.441 14.111 -0.0343 -0.4983 -0.1280 - 399THR N 6567 8.455 5.599 14.188 -0.3534 -0.3196 -0.0521 - 399THR HN 6568 8.385 5.667 14.166 -1.2100 -0.9994 0.5898 - 399THR CA 6569 8.483 5.605 14.328 0.0363 0.3274 -0.1592 - 399THR HA 6570 8.590 5.617 14.332 0.2990 -1.6432 -1.0618 - 399THR CB 6571 8.438 5.716 14.418 0.0602 0.2858 -0.0895 - 399THR HB 6572 8.485 5.708 14.518 -0.2581 -1.8718 -0.1220 - 399THR OG1 6573 8.298 5.737 14.427 0.0789 0.4107 -0.1477 - 399THR HG1 6574 8.258 5.650 14.417 3.5986 -0.8952 -3.0723 - 399THR CG2 6575 8.490 5.847 14.356 -0.1660 0.1601 -0.5527 - 399THR HG21 6576 8.586 5.824 14.306 0.2211 1.5706 -0.4569 - 399THR HG22 6577 8.499 5.935 14.425 -1.9345 0.7119 -1.0217 - 399THR HG23 6578 8.429 5.872 14.267 -0.5958 -0.1801 -0.3550 - 399THR C 6579 8.455 5.477 14.399 -0.3161 0.3267 -0.2920 - 399THR O 6580 8.534 5.435 14.483 -0.2632 0.3697 -0.3319 - 400LEU N 6581 8.347 5.406 14.362 -0.1135 -0.1147 -0.0428 - 400LEU HN 6582 8.285 5.448 14.296 1.0584 1.1156 -0.3741 - 400LEU CA 6583 8.309 5.285 14.428 -0.1857 0.0829 0.2819 - 400LEU HA 6584 8.336 5.281 14.532 -1.1536 -0.2912 0.5219 - 400LEU CB 6585 8.156 5.276 14.418 -0.2267 0.5332 0.5199 - 400LEU HB1 6586 8.119 5.372 14.459 1.8226 1.3399 0.5162 - 400LEU HB2 6587 8.109 5.274 14.317 0.2944 1.6013 0.2474 - 400LEU CG 6588 8.092 5.165 14.503 -0.4576 0.4253 0.2094 - 400LEU HG 6589 7.985 5.196 14.505 -0.4232 0.5829 -0.8385 - 400LEU CD1 6590 8.078 5.026 14.440 -0.1471 0.3157 0.3747 - 400LEU HD11 6591 8.016 4.962 14.507 -1.9368 -0.3340 -1.9009 - 400LEU HD12 6592 8.173 4.975 14.415 0.0506 -0.1091 1.9827 - 400LEU HD13 6593 8.030 5.039 14.341 0.0454 2.6045 0.5637 - 400LEU CD2 6594 8.140 5.161 14.650 0.4431 0.1079 -0.0913 - 400LEU HD21 6595 8.240 5.114 14.644 0.8136 0.7524 1.3060 - 400LEU HD22 6596 8.067 5.096 14.703 0.6942 -0.6653 -0.7032 - 400LEU HD23 6597 8.145 5.259 14.701 1.5933 -0.1644 0.3215 - 400LEU C 6598 8.370 5.161 14.372 -0.9191 -0.0526 -0.2061 - 400LEU O 6599 8.389 5.063 14.445 -0.2416 0.1834 -0.0534 - 401ARG N 6600 8.428 5.174 14.251 0.2073 0.0210 0.3326 - 401ARG HN 6601 8.413 5.256 14.197 -0.6069 -0.6308 -0.4396 - 401ARG CA 6602 8.502 5.076 14.178 -0.0370 -0.1396 0.3094 - 401ARG HA 6603 8.471 4.974 14.198 -0.4039 0.0761 0.8217 - 401ARG CB 6604 8.499 5.097 14.026 -0.3157 -0.5060 0.2618 - 401ARG HB1 6605 8.533 5.201 14.004 0.0894 -0.2693 2.0031 - 401ARG HB2 6606 8.402 5.069 13.979 -0.6338 0.4649 0.3301 - 401ARG CG 6607 8.601 5.018 13.944 0.0858 0.3371 -0.0571 - 401ARG HG1 6608 8.547 5.000 13.849 -1.0358 -0.2597 0.6836 - 401ARG HG2 6609 8.621 4.915 13.981 -0.5817 0.8685 1.7957 - 401ARG CD 6610 8.737 5.080 13.912 0.1386 -0.0158 -0.5060 - 401ARG HD1 6611 8.794 5.114 14.002 -0.4594 0.0007 -0.1378 - 401ARG HD2 6612 8.732 5.169 13.846 2.2065 -1.9140 -3.2809 - 401ARG NE 6613 8.799 4.971 13.831 0.0873 -0.1516 -0.3730 - 401ARG HE 6614 8.801 4.960 13.732 1.0535 0.0909 -0.3788 - 401ARG CZ 6615 8.880 4.867 13.866 -0.0346 -0.0607 0.1704 - 401ARG NH1 6616 8.871 4.824 13.996 -0.1008 -0.0425 0.1796 - 401ARG HH11 6617 8.812 4.862 14.067 1.2891 0.2968 1.1490 - 401ARG HH12 6618 8.923 4.739 14.009 -2.2586 -1.6596 -1.6529 - 401ARG NH2 6619 8.969 4.806 13.782 0.3386 0.6231 0.0755 - 401ARG HH21 6620 9.006 4.722 13.821 0.7721 -0.0188 -1.7077 - 401ARG HH22 6621 9.028 4.859 13.722 0.6901 -0.2382 -0.3345 - 401ARG C 6622 8.642 5.077 14.229 -0.0007 0.2927 0.2148 - 401ARG O 6623 8.725 4.993 14.193 0.3195 0.2629 1.0276 - 402LYS N 6624 8.682 5.185 14.299 0.0190 0.2083 0.3286 - 402LYS HN 6625 8.616 5.251 14.333 0.2625 -0.1119 1.4290 - 402LYS CA 6626 8.815 5.238 14.302 0.0585 0.1624 -0.2930 - 402LYS HA 6627 8.830 5.273 14.201 -0.3730 -1.3656 -0.8864 - 402LYS CB 6628 8.837 5.363 14.388 -0.8178 0.2298 -0.1727 - 402LYS HB1 6629 8.804 5.335 14.490 -0.8777 -3.6154 -1.2345 - 402LYS HB2 6630 8.773 5.449 14.356 -2.4444 -0.5194 1.0532 - 402LYS CG 6631 8.977 5.418 14.412 -0.3981 -0.8714 -0.0947 - 402LYS HG1 6632 9.042 5.339 14.456 0.3411 0.8962 1.9874 - 402LYS HG2 6633 8.978 5.497 14.489 -1.1141 -0.8675 -0.0933 - 402LYS CD 6634 9.040 5.489 14.292 -0.2330 -0.6851 0.1101 - 402LYS HD1 6635 8.978 5.576 14.260 2.3763 1.3401 0.5165 - 402LYS HD2 6636 9.131 5.542 14.329 -2.6055 3.0909 0.5902 - 402LYS CE 6637 9.085 5.398 14.177 0.0636 0.0651 -0.3704 - 402LYS HE1 6638 9.000 5.357 14.119 -1.1694 1.7734 0.2224 - 402LYS HE2 6639 9.137 5.466 14.106 1.3530 0.5907 1.0644 - 402LYS NZ 6640 9.176 5.289 14.217 -0.4544 -0.1490 0.2240 - 402LYS HZ1 6641 9.237 5.269 14.135 1.2297 0.6109 1.2824 - 402LYS HZ2 6642 9.230 5.316 14.302 0.5484 0.7754 -0.7110 - 402LYS HZ3 6643 9.132 5.196 14.235 -3.8264 1.4335 0.1040 - 402LYS C 6644 8.919 5.134 14.327 0.0995 0.3880 0.4797 - 402LYS O 6645 8.984 5.103 14.228 -0.2000 -0.8020 0.6468 - 403LYS N 6646 8.916 5.067 14.444 0.1218 0.3932 0.4833 - 403LYS HN 6647 8.850 5.100 14.512 -0.1019 1.1162 -0.0791 - 403LYS CA 6648 8.986 4.947 14.478 0.2422 0.2688 -0.2247 - 403LYS HA 6649 8.960 4.930 14.582 0.6205 1.8395 0.1340 - 403LYS CB 6650 8.912 4.832 14.408 0.0458 0.3191 -0.0944 - 403LYS HB1 6651 8.803 4.837 14.427 -0.4063 -0.6913 -2.4058 - 403LYS HB2 6652 8.924 4.845 14.298 -0.5501 2.1665 0.0477 - 403LYS CG 6653 8.972 4.698 14.451 0.0628 0.4244 0.1859 - 403LYS HG1 6654 9.008 4.711 14.555 2.1834 -2.9410 -0.1005 - 403LYS HG2 6655 8.889 4.624 14.454 -0.8923 1.5062 0.4864 - 403LYS CD 6656 9.079 4.650 14.352 -0.9891 -0.0692 -0.7355 - 403LYS HD1 6657 9.168 4.716 14.343 -0.7280 -0.1749 1.0197 - 403LYS HD2 6658 9.032 4.647 14.252 1.4230 -0.7061 -1.8447 - 403LYS CE 6659 9.130 4.511 14.392 -0.1583 0.3913 -0.1920 - 403LYS HE1 6660 9.049 4.442 14.424 -1.9533 2.4210 -0.3145 - 403LYS HE2 6661 9.209 4.510 14.470 0.6788 -0.0298 -1.0429 - 403LYS NZ 6662 9.197 4.457 14.272 0.4741 -0.1432 0.4139 - 403LYS HZ1 6663 9.126 4.412 14.211 -0.5789 -1.4139 2.5484 - 403LYS HZ2 6664 9.227 4.536 14.212 -1.3372 -1.5799 -2.4154 - 403LYS HZ3 6665 9.272 4.385 14.284 -2.1042 -2.9928 -0.5968 - 403LYS C 6666 9.138 4.939 14.469 0.2126 -0.5468 -0.0789 - 403LYS OT1 6667 9.208 4.866 14.544 0.0265 -0.0337 0.6093 - 403LYS OT2 6668 9.191 5.010 14.380 0.5564 -0.4437 0.2101 - 404PII C13 6669 9.065 3.477 14.134 1.2241 0.6555 -0.6932 - 404PII H13 6670 9.142 3.405 14.170 3.7293 1.9621 -3.4180 - 404PII O13 6671 8.937 3.479 14.193 1.1916 0.2327 -0.7478 - 404PII HO13 6672 8.891 3.395 14.200 3.0341 -0.8324 -1.3967 - 404PII C14 6673 9.056 3.445 13.990 -0.8485 -0.3647 -0.3428 - 404PII H14 6674 8.993 3.527 13.950 -2.0730 -1.2496 -0.2548 - 404PII O14 6675 9.001 3.315 13.980 -0.4386 -0.5180 -0.5598 - 404PII HO14 6676 8.910 3.307 14.011 0.1607 0.6805 1.5130 - 404PII C16 6677 9.178 3.420 13.789 -0.0047 -0.3651 0.2821 - 404PII H161 6678 9.127 3.513 13.757 0.5990 0.3429 1.3791 - 404PII H162 6679 9.137 3.331 13.736 3.1324 -5.1805 5.7516 - 404PII O16 6680 9.308 3.424 13.733 -0.0747 0.3324 0.1594 - 404PII HO16 6681 9.310 3.492 13.666 -6.2866 -1.7650 -2.2502 - 404PII C12 6682 9.114 3.615 14.153 0.3676 1.0376 -1.2973 - 404PII H12 6683 9.036 3.679 14.106 -4.3672 -0.5756 4.2544 - 404PII N17 6684 9.129 3.667 14.285 -1.0756 -1.3791 -0.1707 - 404PII H17 6685 9.087 3.755 14.306 -0.5719 0.0714 -5.1055 - 404PII C18 6686 9.175 3.616 14.401 0.3236 -0.3858 -0.2892 - 404PII O18 6687 9.270 3.540 14.412 0.7939 0.3475 0.7390 - 404PII C19 6688 9.118 3.666 14.533 -0.2020 -0.6584 -0.4062 - 404PII H191 6689 9.204 3.667 14.602 0.0292 -1.5599 -0.6723 - 404PII H192 6690 9.077 3.767 14.516 -1.2496 -1.1785 -1.0119 - 404PII H193 6691 9.049 3.583 14.561 0.2823 -2.2055 -3.7635 - 404PII C11 6692 9.249 3.613 14.094 1.1164 -1.0987 0.4877 - 404PII H11 6693 9.307 3.543 14.158 -2.3800 -1.7910 2.8824 - 404PII O15 6694 9.243 3.578 13.956 -0.6215 0.9348 0.0458 - 404PII C15 6695 9.195 3.445 13.935 -0.6537 0.9308 0.1354 - 404PII H15 6696 9.243 3.351 13.969 -6.6774 -4.1450 -5.2495 - 404PII O24 6697 9.285 3.748 14.086 0.1287 -0.8839 -0.3410 - 404PII C24 6698 9.409 3.800 14.041 -0.7980 1.8660 0.3141 - 404PII H24 6699 9.485 3.719 14.047 -7.0631 -4.0865 1.9840 - 404PII C26 6700 9.602 3.944 14.131 0.7684 -0.0828 0.4242 - 404PII H261 6701 9.644 4.029 14.188 2.9322 -2.9904 3.1988 - 404PII H262 6702 9.647 3.971 14.033 -2.1209 -5.4772 -2.4827 - 404PII O26 6703 9.678 3.844 14.197 0.2875 0.0853 1.2476 - 404PII HO26 6704 9.768 3.852 14.166 -1.1521 2.5523 -2.3632 - 404PII C22 6705 9.325 3.932 13.877 0.2867 -0.3150 -2.1051 - 404PII H22 6706 9.343 3.954 13.769 5.7478 -1.3095 -1.4202 - 404PII N27 6707 9.186 3.898 13.885 0.4208 -0.3348 -0.0154 - 404PII H27 6708 9.156 3.856 13.970 -0.0831 -1.2043 -0.6190 - 404PII C28 6709 9.101 3.886 13.781 -0.5773 1.3424 0.5865 - 404PII O28 6710 8.991 3.832 13.790 0.1569 -0.3762 -0.5926 - 404PII C29 6711 9.142 3.924 13.640 0.0789 -0.3331 0.3242 - 404PII H291 6712 9.137 4.035 13.643 0.5008 -0.2629 -1.6514 - 404PII H292 6713 9.064 3.881 13.573 1.1854 3.9020 -3.7356 - 404PII H293 6714 9.228 3.870 13.595 -0.4442 -0.2758 -0.7596 - 404PII C23 6715 9.413 3.814 13.894 0.5686 0.2131 0.1889 - 404PII H23 6716 9.365 3.721 13.856 1.3148 -1.3815 3.2136 - 404PII O23 6717 9.548 3.838 13.859 0.3823 0.3702 -0.4509 - 404PII C31 6718 9.617 3.716 13.834 0.4092 0.2466 0.2559 - 404PII H31 6719 9.584 3.628 13.894 -2.2759 -0.8633 -2.8015 - 404PII C32 6720 9.767 3.733 13.862 0.8173 -0.2487 -1.5787 - 404PII H321 6721 9.834 3.788 13.792 -1.9420 0.1156 -3.9369 - 404PII H322 6722 9.793 3.782 13.958 -1.0509 -1.4249 -0.4611 - 404PII H323 6723 9.800 3.628 13.853 2.2539 0.0647 -0.1054 - 404PII C 6724 9.607 3.671 13.692 0.4956 0.1585 0.2720 - 404PII O33 6725 9.610 3.758 13.605 -0.1130 0.0184 0.1175 - 404PII C25 6726 9.456 3.913 14.127 0.6332 0.4777 1.3762 - 404PII H25 6727 9.436 3.907 14.236 0.3486 1.5585 1.3896 - 404PII O25 6728 9.367 4.017 14.086 0.1868 -0.6520 -0.5420 - 404PII C21 6729 9.371 4.053 13.948 -1.6247 -0.4705 -0.5490 - 404PII H21 6730 9.480 4.065 13.928 -1.8507 0.3027 -1.3253 - 404PII O41 6731 9.325 4.186 13.923 -0.0720 0.2110 0.1572 - 404PII O42 6732 9.081 4.168 13.844 0.0301 -0.6228 -0.3106 - 404PII O43 6733 9.165 4.378 13.964 -0.6710 -0.0548 0.6595 - 404PII P44 6734 9.165 4.227 13.954 -0.2401 0.0189 -0.4474 - 404PII O45 6735 9.104 4.159 14.093 -0.2300 -0.0863 -0.4889 - 404PII O46 6736 8.840 4.153 14.097 -0.1577 0.8097 0.1692 - 404PII O47 6737 8.970 4.355 14.194 0.7014 0.1045 -0.1219 - 404PII P48 6738 8.962 4.206 14.169 0.1718 0.0911 0.1329 - 404PII O49 6739 8.954 4.129 14.315 -0.1307 -0.0584 0.0421 - 404PII C51 6740 8.890 4.188 14.428 -0.0262 0.1827 -0.0244 - 404PII H511 6741 8.901 4.124 14.518 2.2037 0.6395 0.0439 - 404PII H512 6742 8.929 4.289 14.454 0.6725 -0.2313 0.5241 - 404PII C52 6743 8.740 4.200 14.422 -0.0322 0.0928 0.0126 - 404PII H521 6744 8.690 4.108 14.389 -2.1966 1.6301 -1.0584 - 404PII C53 6745 8.656 4.302 14.447 -0.2120 -0.1646 0.4320 - 404PII C530 6746 8.509 4.279 14.427 -0.2347 0.5456 -0.2734 - 404PII H530 6747 8.463 4.360 14.366 -0.2334 -1.5747 -3.0589 - 404PII H531 6748 8.485 4.184 14.375 0.0617 0.2826 0.0734 - 404PII H532 6749 8.458 4.268 14.525 0.2168 0.0046 -0.1085 - 404PII C54 6750 8.692 4.439 14.497 -0.1598 -0.1613 0.3761 - 404PII H541 6751 8.674 4.515 14.419 -0.8274 -0.6248 0.0798 - 404PII H542 6752 8.797 4.440 14.535 0.1261 -0.7510 -0.4052 - 404PII C55 6753 8.628 4.480 14.630 -0.1409 0.2887 0.2499 - 404PII H551 6754 8.597 4.388 14.684 0.9825 -0.8870 -1.1021 - 404PII H552 6755 8.703 4.527 14.698 0.8255 -0.2417 -0.4217 - 404PII C56 6756 8.506 4.563 14.606 -0.1626 0.1982 0.1390 - 404PII H561 6757 8.435 4.511 14.540 0.6877 0.7278 -1.1990 - 404PII C57 6758 8.465 4.685 14.645 -0.2868 -0.0030 0.6401 - 404PII C570 6759 8.325 4.728 14.610 -0.0483 0.2876 0.0552 - 404PII H570 6760 8.267 4.750 14.702 0.0526 2.3160 -0.3800 - 404PII H571 6761 8.326 4.831 14.570 0.4205 -0.8182 -2.7878 - 404PII H572 6762 8.262 4.673 14.538 -0.6640 1.8396 -0.5766 - 404PII C58 6763 8.548 4.775 14.732 0.2552 -0.0713 0.2027 - 404PII H581 6764 8.516 4.786 14.838 -1.8197 1.7085 -0.6074 - 404PII H582 6765 8.647 4.726 14.743 -0.2342 -0.3813 3.2735 - 404PII C59 6766 8.576 4.913 14.674 0.4499 -0.4081 -0.5077 - 404PII H591 6767 8.612 4.899 14.570 1.0975 -1.6708 -0.1131 - 404PII H592 6768 8.476 4.961 14.666 0.2490 -0.8443 -0.5933 - 404PII C60 6769 8.673 5.004 14.746 -0.2760 -0.0472 0.0091 - 404PII H601 6770 8.771 4.963 14.774 0.2895 -0.0566 -1.9285 - 404PII C61 6771 8.657 5.132 14.782 0.1173 0.0169 -0.0338 - 404PII C610 6772 8.770 5.200 14.854 0.3872 -0.1625 -0.2905 - 404PII H610 6773 8.800 5.297 14.808 0.7303 0.0588 0.3926 - 404PII H611 6774 8.851 5.126 14.868 -1.0812 -1.3417 1.9342 - 404PII H612 6775 8.735 5.226 14.956 0.1955 -0.8444 -0.1881 - 404PII C62 6776 8.528 5.205 14.758 0.2418 0.2425 -0.0198 - 404PII H621 6777 8.524 5.220 14.648 2.3779 0.6158 -0.0459 - 404PII H622 6778 8.447 5.139 14.794 0.9934 0.5192 2.1710 - 404PII C63 6779 8.510 5.348 14.811 0.0394 0.3357 -0.3353 - 404PII H631 6780 8.417 5.376 14.757 -0.5739 -3.7504 -1.4692 - 404PII H632 6781 8.596 5.412 14.785 1.5890 -1.0800 1.2479 - 404PII C64 6782 8.477 5.361 14.957 -0.0203 0.4193 -0.3495 - 404PII H641 6783 8.528 5.286 15.019 0.6352 -0.5363 -2.0294 - 404PII C65 6784 8.396 5.448 15.020 -0.2075 -0.2698 0.3558 - 404PII C650 6785 8.331 5.565 14.953 -0.1732 -0.2870 0.3008 - 404PII H650 6786 8.380 5.661 14.979 -0.2227 0.0444 -0.8303 - 404PII H651 6787 8.221 5.567 14.968 -0.1429 1.5141 0.2278 - 404PII H652 6788 8.339 5.566 14.842 -0.4821 -0.1452 0.2791 - 404PII C66 6789 8.399 5.436 15.170 0.4263 0.1296 0.3883 - 404PII H661 6790 8.486 5.380 15.211 -0.4889 -0.2222 1.8477 - 404PII H662 6791 8.418 5.539 15.206 -0.9302 0.2458 0.7942 - 404PII C67 6792 8.273 5.374 15.231 0.1748 -0.0974 -0.3485 - 404PII H671 6793 8.257 5.407 15.336 -0.8875 0.1293 -0.5764 - 404PII H672 6794 8.189 5.427 15.181 1.9618 2.3138 -0.8044 - 404PII C68 6795 8.264 5.224 15.229 0.0789 -0.0925 -0.2751 - 404PII H681 6796 8.215 5.185 15.139 -4.6121 1.3711 1.6369 - 404PII C69 6797 8.308 5.140 15.323 -0.7232 0.1027 0.2655 - 404PII C690 6798 8.304 4.991 15.303 0.5056 0.0710 0.2317 - 404PII H690 6799 8.250 4.940 15.386 1.5967 0.7579 1.3681 - 404PII H691 6800 8.254 4.974 15.206 0.6057 1.4090 -0.0492 - 404PII H692 6801 8.408 4.952 15.301 0.2970 -0.3643 -1.3492 - 404PII C70 6802 8.368 5.179 15.455 -0.0282 0.4655 -0.1498 - 404PII H701 6803 8.352 5.287 15.475 -0.2810 0.3842 0.1203 - 404PII H702 6804 8.314 5.128 15.538 -0.6285 0.6236 -0.4553 - 404PII C71 6805 8.517 5.156 15.481 -0.1432 0.1168 0.2034 - 404PII H711 6806 8.538 5.050 15.453 -0.4104 -0.0724 0.6879 - 404PII H712 6807 8.581 5.203 15.404 -0.6476 1.0126 0.3224 - 404PII C72 6808 8.564 5.190 15.620 -0.3105 -0.0718 0.2941 - 404PII H721 6809 8.572 5.297 15.641 -1.4612 0.2204 -0.7597 - 404PII C73 6810 8.595 5.112 15.724 -0.0295 0.2461 0.4603 - 404PII C730 6811 8.576 4.962 15.725 -0.6696 0.3218 -0.2174 - 404PII H730 6812 8.520 4.933 15.634 -0.4041 3.1170 -1.3014 - 404PII H731 6813 8.517 4.931 15.814 -0.4517 1.6769 0.4077 - 404PII H732 6814 8.677 4.917 15.736 -0.9958 -0.7081 -1.5327 - 404PII C74 6815 8.646 5.170 15.852 -0.1584 0.1126 0.5663 - 404PII H741 6816 8.757 5.172 15.847 -0.1353 -0.6956 0.9099 - 404PII H742 6817 8.628 5.092 15.929 0.5568 -0.4348 0.1671 - 404PII C75 6818 8.608 5.308 15.906 0.1670 0.2027 0.5770 - 404PII H751 6819 8.615 5.384 15.825 -0.4913 0.5561 0.8497 - 404PII H752 6820 8.690 5.341 15.975 0.0989 0.0332 0.7376 - 404PII C76 6821 8.474 5.309 15.975 -0.1781 -0.2611 -0.0814 - 404PII H761 6822 8.398 5.254 15.917 -0.3019 -1.3599 1.1356 - 404PII C77 6823 8.440 5.351 16.097 -0.0191 0.1882 -0.1937 - 404PII C770 6824 8.295 5.349 16.137 -0.0500 0.2307 -0.2521 - 404PII H770 6825 8.240 5.281 16.069 1.4999 -1.1616 -0.1119 - 404PII H771 6826 8.281 5.308 16.240 -0.2753 4.8381 1.5864 - 404PII H772 6827 8.259 5.453 16.120 0.5840 0.5264 0.1723 - 404PII C78 6828 8.535 5.425 16.187 -0.6423 0.2458 0.4060 - 404PII H781 6829 8.491 5.527 16.186 -0.2831 0.3698 -1.5228 - 404PII H782 6830 8.638 5.443 16.150 -0.8087 0.2583 -0.0333 - 404PII C79 6831 8.544 5.367 16.328 0.1491 0.4872 0.4456 - 404PII H791 6832 8.595 5.440 16.394 0.2898 0.4092 0.4225 - 404PII H792 6833 8.445 5.345 16.374 0.6889 0.3839 1.5754 - 404PII C80 6834 8.623 5.239 16.329 -0.3863 0.1539 0.4995 - 404PII H801 6835 8.563 5.148 16.314 -1.0555 0.4764 1.2012 - 404PII C81 6836 8.756 5.229 16.328 -0.3929 0.0704 0.2978 - 404PII C810 6837 8.844 5.350 16.345 0.1753 -0.2363 -0.4681 - 404PII H810 6838 8.934 5.342 16.279 0.0558 0.2418 -0.6803 - 404PII H811 6839 8.796 5.445 16.315 0.0220 -0.3566 -0.6035 - 404PII H812 6840 8.876 5.363 16.451 -1.0801 -0.0478 -0.1129 - 404PII C82 6841 8.826 5.097 16.314 -0.0457 0.2397 0.4196 - 404PII H821 6842 8.904 5.089 16.393 0.9463 1.6305 -0.4461 - 404PII H822 6843 8.871 5.092 16.213 -2.1828 -0.5706 -0.4901 - 404PII C83 6844 8.750 4.964 16.321 -0.2017 0.3216 0.3041 - 404PII H831 6845 8.678 4.965 16.236 -0.6123 0.6664 0.6495 - 404PII H832 6846 8.821 4.884 16.290 0.6301 0.3012 2.2676 - 404PII C84 6847 8.689 4.929 16.453 -0.7960 0.1470 -0.0232 - 404PII H841 6848 8.685 5.011 16.527 0.8681 -0.1356 0.3806 - 404PII C85 6849 8.631 4.813 16.488 -0.0638 -0.1167 0.3374 - 404PII C850 6850 8.616 4.698 16.392 -0.2624 0.2433 -0.0631 - 404PII H850 6851 8.510 4.666 16.382 -0.3912 0.7455 -0.2723 - 404PII H851 6852 8.655 4.714 16.289 -0.4034 2.1456 0.1759 - 404PII H852 6853 8.680 4.621 16.440 0.7792 1.5636 0.6686 - 404PII C86 6854 8.562 4.803 16.621 0.3533 -1.0288 0.4780 - 404PII H861 6855 8.451 4.796 16.614 0.2483 0.4130 0.4629 - 404PII H862 6856 8.586 4.708 16.672 0.0219 -0.7647 1.1447 - 404PII C87 6857 8.593 4.903 16.733 0.0315 -0.0004 -0.3439 - 404PII H871 6858 8.549 5.003 16.711 -2.6726 -0.7627 1.5263 - 404PII H872 6859 8.540 4.869 16.824 1.1419 2.2582 1.1301 - 404PII C88 6860 8.735 4.911 16.780 -0.1797 -0.1018 0.2897 - 404PII H881 6861 8.773 4.811 16.809 0.5256 -0.6238 -2.3997 - 404PII C89 6862 8.823 5.012 16.785 -0.1798 -0.0912 0.1276 - 404PII C890 6863 8.778 5.154 16.761 -0.0983 -0.1967 -0.6570 - 404PII H890 6864 8.831 5.180 16.667 0.2379 1.0487 -0.1339 - 404PII H891 6865 8.820 5.222 16.838 -1.0859 -1.1525 0.7364 - 404PII H892 6866 8.668 5.168 16.750 -0.3107 -2.2767 -1.3032 - 404PII C90 6867 8.966 4.987 16.822 -0.2039 -0.0459 0.2777 - 404PII H901 6868 9.028 5.011 16.733 -1.0295 -2.2379 -0.8910 - 404PII H902 6869 8.991 4.879 16.825 1.3628 0.3106 -0.1153 - 404PII C91 6870 9.001 5.057 16.954 0.0028 -0.0266 0.2189 - 404PII H911 6871 8.969 4.997 17.042 -2.7973 0.1704 -0.6771 - 404PII H912 6872 8.953 5.157 16.949 -0.9916 -0.5894 -1.6687 - 404PII C92 6873 9.150 5.077 16.952 0.0211 -0.1855 0.5164 - 404PII H921 6874 9.211 4.988 16.927 1.1975 0.4642 1.0445 - 404PII C93 6875 9.220 5.190 16.968 0.0098 -0.0706 -0.2463 - 404PII C94 6876 9.163 5.325 17.004 -0.4804 -0.3067 -0.1501 - 404PII H940 6877 9.194 5.360 17.104 -1.9123 -3.0395 1.2572 - 404PII H941 6878 9.052 5.333 17.008 -0.6765 -1.9089 -1.8535 - 404PII H942 6879 9.198 5.404 16.935 -0.0139 -0.6351 -0.2791 - 404PII C95 6880 9.369 5.189 16.945 -0.0470 0.4913 -0.7268 - 404PII H950 6881 9.430 5.206 17.036 0.9074 1.7884 -1.6007 - 404PII H951 6882 9.403 5.246 16.857 -0.5976 1.9599 0.0197 - 404PII H952 6883 9.400 5.087 16.912 -0.2353 1.1905 -3.0578 - 404PII N1 6884 9.613 3.539 13.669 0.5789 0.1613 0.2746 - 404PII HN1 6885 9.647 3.500 13.754 3.4869 -1.8428 -1.8099 - 404PII CA1 6886 9.658 3.485 13.545 0.2455 -0.8468 0.5891 - 404PII HA1 6887 9.601 3.532 13.466 -0.0821 0.4052 1.5705 - 404PII CB1 6888 9.811 3.490 13.530 0.1769 0.3601 0.2663 - 404PII HB1 6889 9.840 3.436 13.438 -1.3012 -0.5243 0.3187 - 404PII HB2 6890 9.851 3.592 13.551 0.8460 1.2024 -5.0075 - 404PII HB3 6891 9.860 3.425 13.606 2.0381 -0.7997 -1.9329 - 404PII C1 6892 9.625 3.341 13.527 -0.1166 -0.6808 -0.0512 - 404PII O1 6893 9.638 3.282 13.420 -0.3541 -0.2730 -0.3117 - 404PII CD1 6894 9.621 3.014 13.583 0.4165 0.2306 -0.6309 - 404PII OE1 6895 9.584 2.928 13.499 -0.3041 -0.4155 0.3511 - 404PII OE2 6896 9.734 3.002 13.637 0.1673 0.0194 -0.1660 - 404PII N2 6897 9.573 3.262 13.623 0.0674 -0.1224 0.4954 - 404PII HN2 6898 9.555 3.307 13.711 -1.7694 1.6439 -0.7822 - 404PII CA2 6899 9.526 3.128 13.616 0.1777 -0.1382 -0.0453 - 404PII HA2 6900 9.460 3.129 13.527 0.4002 3.0178 -0.1779 - 404PII CB2 6901 9.450 3.083 13.743 -0.0851 0.3925 -0.0169 - 404PII HB11 6902 9.366 3.154 13.757 -1.0768 -1.4906 3.3850 - 404PII HB21 6903 9.523 3.077 13.827 1.7642 0.4476 -1.6013 - 404PII CG1 6904 9.392 2.942 13.741 0.5577 0.1259 -0.2173 - 404PII HG11 6905 9.466 2.863 13.719 -1.2166 -0.7330 -3.1616 - 404PII HG21 6906 9.363 2.917 13.846 1.1989 0.7949 0.1122 - 404PII C2 6907 9.265 2.928 13.663 0.3154 -1.2881 0.4170 - 404PII O2 6908 9.152 2.917 13.711 0.2398 -0.1928 0.5029 - 404PII N3 6909 9.289 2.930 13.531 0.0269 -0.3933 0.3752 - 404PII HN3 6910 9.384 2.946 13.503 -0.6428 2.1104 -0.4729 - 404PII CA3 6911 9.184 2.915 13.436 0.1224 -0.2420 0.2391 - 404PII HA3 6912 9.119 2.848 13.490 -1.0244 0.2951 -0.4788 - 404PII CB3 6913 9.119 3.052 13.408 -0.0762 -0.4180 -0.1429 - 404PII HB13 6914 9.123 3.126 13.491 -0.2308 1.0196 -1.4179 - 404PII HB23 6915 9.177 3.111 13.334 -1.0568 1.2356 0.4197 - 404PII CG2 6916 8.980 3.044 13.345 0.1770 -0.3501 -0.7213 - 404PII HG12 6917 8.986 3.027 13.235 -4.0338 5.9277 -2.0681 - 404PII HG22 6918 8.933 2.953 13.388 -0.3574 0.2522 -0.0372 - 404PII CD2 6919 8.895 3.163 13.391 1.2132 -0.1257 0.5787 - 404PII HD12 6920 8.795 3.137 13.349 1.6489 -2.1266 0.7662 - 404PII HD22 6921 8.928 3.253 13.335 2.2141 -0.5666 0.4761 - 404PII CE 6922 8.881 3.197 13.540 -0.0348 0.2472 0.3905 - 404PII HE1 6923 8.842 3.298 13.565 0.5895 -0.4007 4.0571 - 404PII HE2 6924 8.967 3.184 13.609 0.4912 1.6817 -0.0123 - 404PII NZ 6925 8.777 3.107 13.593 -0.3974 0.3436 -0.1613 - 404PII HZ1 6926 8.751 3.125 13.693 -2.1224 -2.3796 -0.0980 - 404PII HZ2 6927 8.812 3.009 13.595 0.1606 0.4900 -2.8299 - 404PII HZ3 6928 8.687 3.113 13.541 -0.8017 -0.0406 0.4799 - 404PII C4 6929 9.235 2.840 13.319 0.4091 0.5568 -0.1397 - 404PII O4 6930 9.325 2.757 13.336 0.4661 0.6124 -0.1818 - 404PII N4 6931 9.178 2.856 13.198 0.2651 0.0942 -0.1402 - 404PII HN4 6932 9.120 2.936 13.184 0.4187 0.5898 1.9223 - 404PII CA4 6933 9.195 2.784 13.076 0.4839 0.0128 -0.0668 - 404PII HA4 6934 9.273 2.711 13.083 0.5228 -0.0687 -1.3255 - 404PII CB4 6935 9.222 2.881 12.959 0.0866 0.4465 0.2004 - 404PII HB14 6936 9.129 2.933 12.927 0.9549 1.0795 -1.2448 - 404PII HB24 6937 9.304 2.952 12.979 1.5472 -0.3143 -2.9378 - 404PII HB34 6938 9.248 2.818 12.871 -3.8251 0.1265 -0.7735 - 404PII C5 6939 9.071 2.706 13.047 0.4312 -0.2038 0.7423 - 404PII O5 6940 9.078 2.610 12.971 -0.4441 0.2268 0.1092 - 404PII N5 6941 8.959 2.763 13.096 0.5056 0.8061 -0.2573 - 404PII HN5 6942 8.966 2.823 13.175 0.8235 -1.8371 1.7648 - 404PII CA5 6943 8.825 2.743 13.050 0.3876 0.6146 0.1787 - 404PII HA5 6944 8.822 2.752 12.943 -0.8800 0.6276 0.2260 - 404PII CB5 6945 8.730 2.843 13.118 0.0736 0.3572 0.1227 - 404PII HB15 6946 8.779 2.943 13.119 -0.6176 0.6954 0.3710 - 404PII HB25 6947 8.704 2.825 13.225 -1.5680 0.0064 -0.3345 - 404PII HB35 6948 8.631 2.853 13.068 0.7590 0.4357 -1.2214 - 404PII C6 6949 8.773 2.602 13.075 0.4276 0.5960 0.1743 - 404PII OT1 6950 8.767 2.528 12.974 0.0099 0.5082 0.2601 - 404PII OT2 6951 8.746 2.565 13.192 0.7420 -0.2365 -0.0182 - 405PII C13 6952 14.648 1.350 18.367 -1.4083 0.4296 0.7243 - 405PII H13 6953 14.607 1.452 18.383 -0.5556 1.0400 -0.9469 - 405PII O13 6954 14.777 1.376 18.315 -1.6932 0.2390 -0.0780 - 405PII HO13 6955 14.766 1.434 18.239 1.9377 0.0020 -0.7834 - 405PII C14 6956 14.569 1.264 18.275 0.9165 -0.4933 -0.4331 - 405PII H14 6957 14.629 1.172 18.259 2.2073 -0.0551 1.6886 - 405PII O14 6958 14.546 1.328 18.152 0.0905 -0.2408 -0.1290 - 405PII HO14 6959 14.460 1.302 18.118 -0.9706 0.3933 2.0784 - 405PII C16 6960 14.358 1.138 18.257 0.3608 0.4451 0.4095 - 405PII H161 6961 14.267 1.100 18.310 0.5203 1.9468 1.7914 - 405PII H162 6962 14.424 1.055 18.223 1.2539 1.1073 0.5269 - 405PII O16 6963 14.296 1.197 18.144 0.5426 -0.1317 0.0149 - 405PII HO16 6964 14.201 1.187 18.136 0.6182 -2.5608 2.1419 - 405PII C12 6965 14.662 1.281 18.497 -0.4428 -2.0116 -0.6616 - 405PII H12 6966 14.709 1.182 18.477 -0.3682 -2.0459 -0.3196 - 405PII N17 6967 14.755 1.358 18.573 -0.9550 -1.8379 -0.2088 - 405PII H17 6968 14.717 1.441 18.614 -0.2908 -2.2147 1.1664 - 405PII C18 6969 14.872 1.321 18.627 -0.2578 0.1283 -0.3785 - 405PII O18 6970 14.911 1.207 18.599 -0.0081 0.0713 0.1963 - 405PII C19 6971 14.954 1.407 18.722 0.0023 -0.1591 -0.3414 - 405PII H191 6972 14.982 1.494 18.658 -1.8943 1.5247 1.1228 - 405PII H192 6973 15.042 1.346 18.753 -1.1813 -0.9893 1.4033 - 405PII H193 6974 14.901 1.436 18.815 2.1267 -0.1246 0.8758 - 405PII C11 6975 14.526 1.261 18.551 -0.7210 2.2932 0.2582 - 405PII H11 6976 14.460 1.348 18.568 -0.5447 2.8516 -1.9387 - 405PII O15 6977 14.459 1.169 18.464 3.3213 0.5164 -0.9949 - 405PII C15 6978 14.437 1.234 18.339 0.6393 0.8607 -0.3359 - 405PII H15 6979 14.372 1.323 18.347 -0.5494 0.3244 -4.0444 - 405PII O24 6980 14.553 1.201 18.674 -0.6978 -0.1955 -0.9443 - 405PII C24 6981 14.460 1.182 18.779 0.0267 0.1305 -0.2459 - 405PII H24 6982 14.450 1.072 18.785 -3.8811 0.3018 -2.9081 - 405PII C26 6983 14.203 1.153 18.831 0.0348 0.0204 -0.0462 - 405PII H261 6984 14.168 1.207 18.921 0.5271 -0.4292 0.4241 - 405PII H262 6985 14.242 1.054 18.866 4.8381 2.1089 0.6379 - 405PII O26 6986 14.096 1.093 18.760 0.1395 0.4118 -0.5225 - 405PII HO26 6987 14.106 1.007 18.801 -0.0172 -0.4040 -2.2143 - 405PII C22 6988 14.446 1.414 18.864 -0.2608 0.7457 0.4793 - 405PII H22 6989 14.456 1.470 18.960 -1.1162 0.6437 0.6189 - 405PII N27 6990 14.548 1.467 18.779 0.0767 0.0951 0.4899 - 405PII H27 6991 14.581 1.410 18.704 -4.7467 -1.5518 -0.4091 - 405PII C28 6992 14.603 1.589 18.777 -0.7735 0.4744 0.1696 - 405PII O28 6993 14.694 1.616 18.699 -0.3590 -0.2072 0.4333 - 405PII C29 6994 14.557 1.694 18.877 0.3210 0.8786 0.2635 - 405PII H291 6995 14.535 1.667 18.982 -0.9007 2.8033 0.4957 - 405PII H292 6996 14.461 1.738 18.843 -0.4389 0.3815 1.7639 - 405PII H293 6997 14.622 1.783 18.893 1.5257 -0.1495 1.0948 - 405PII C23 6998 14.476 1.272 18.895 -0.8880 0.4327 -0.3503 - 405PII H23 6999 14.583 1.268 18.926 0.8060 -4.1269 -6.5804 - 405PII O23 7000 14.404 1.230 19.010 -0.1956 0.2770 0.0301 - 405PII C31 7001 14.465 1.124 19.083 -0.5497 0.1264 0.1136 - 405PII H31 7002 14.497 1.042 19.015 -1.8574 -0.3785 0.1093 - 405PII C32 7003 14.359 1.070 19.181 -0.8536 0.8906 0.2014 - 405PII H321 7004 14.401 0.980 19.230 -2.6312 0.0559 0.1878 - 405PII H322 7005 14.292 1.006 19.121 3.4460 -0.3281 -3.3564 - 405PII H323 7006 14.300 1.135 19.249 0.3309 3.5555 -1.2789 - 405PII C 7007 14.576 1.168 19.172 -0.3032 -0.0554 -0.1210 - 405PII O33 7008 14.674 1.094 19.186 -0.2933 0.0246 0.2382 - 405PII C25 7009 14.315 1.202 18.745 -0.0155 -0.0316 -0.1390 - 405PII H25 7010 14.296 1.126 18.665 -1.5528 1.4779 -1.2112 - 405PII O25 7011 14.278 1.335 18.710 1.1090 0.4854 0.6495 - 405PII C21 7012 14.306 1.426 18.816 -0.5199 0.4439 1.1234 - 405PII H21 7013 14.262 1.397 18.914 0.5120 -1.8513 0.9239 - 405PII O41 7014 14.301 1.562 18.774 0.1625 0.2828 0.5245 - 405PII O42 7015 14.052 1.545 18.789 0.1942 -0.3610 -0.1734 - 405PII O43 7016 14.150 1.760 18.874 0.4322 0.1263 -0.1329 - 405PII P44 7017 14.159 1.650 18.770 -0.0480 -0.0758 0.0419 - 405PII O45 7018 14.153 1.721 18.619 0.1480 0.4301 0.2775 - 405PII O46 7019 13.893 1.734 18.599 -0.0656 0.8178 -0.3062 - 405PII O47 7020 14.022 1.565 18.450 -0.4618 0.0810 0.0132 - 405PII P48 7021 14.018 1.698 18.522 0.1169 -0.1367 0.4495 - 405PII O49 7022 14.032 1.825 18.418 -0.1606 -0.1829 0.3593 - 405PII C51 7023 14.039 1.813 18.276 -0.2422 0.0842 0.3233 - 405PII H511 7024 13.944 1.763 18.249 0.0408 0.2619 -1.0542 - 405PII H512 7025 14.039 1.917 18.236 0.7433 -0.1205 -0.2258 - 405PII C52 7026 14.159 1.733 18.233 -0.6055 -0.2108 -0.1318 - 405PII H521 7027 14.247 1.788 18.269 -2.5321 2.8988 -0.2007 - 405PII C53 7028 14.175 1.632 18.146 0.0653 -0.4575 0.2803 - 405PII C530 7029 14.312 1.571 18.128 0.3558 0.2431 0.1649 - 405PII H530 7030 14.332 1.483 18.192 -0.8151 0.6099 1.0381 - 405PII H531 7031 14.337 1.535 18.026 2.3208 -0.9854 1.0826 - 405PII H532 7032 14.400 1.638 18.141 0.8715 -0.3364 -0.3127 - 405PII C54 7033 14.059 1.560 18.084 0.0769 -0.1105 -0.1461 - 405PII H541 7034 14.072 1.450 18.093 0.7847 0.2117 2.9038 - 405PII H542 7035 13.970 1.577 18.148 -0.7685 -2.6727 -0.6385 - 405PII C55 7036 14.023 1.597 17.940 -0.2415 1.0238 0.2268 - 405PII H551 7037 14.024 1.708 17.938 0.8933 1.0398 1.4653 - 405PII H552 7038 14.102 1.561 17.870 -0.6005 2.5990 -0.9758 - 405PII C56 7039 13.891 1.533 17.907 0.4440 -0.4125 0.2448 - 405PII H561 7040 13.811 1.568 17.974 -1.2003 0.3784 -2.1174 - 405PII C57 7041 13.856 1.468 17.795 -0.5584 0.0534 0.2721 - 405PII C570 7042 13.712 1.428 17.784 -0.4956 -0.2845 0.6488 - 405PII H570 7043 13.642 1.483 17.852 0.7396 -0.3138 1.9417 - 405PII H571 7044 13.679 1.441 17.679 1.6441 -0.7251 -0.0662 - 405PII H572 7045 13.703 1.320 17.808 -0.3447 -0.0467 1.7886 - 405PII C58 7046 13.936 1.446 17.670 -0.5057 0.2088 0.2824 - 405PII H581 7047 14.033 1.498 17.685 -0.6994 0.7713 -0.3901 - 405PII H582 7048 13.890 1.492 17.580 -0.6235 -0.6465 -0.0967 - 405PII C59 7049 13.977 1.302 17.638 -0.1930 0.3136 0.2219 - 405PII H591 7050 14.009 1.251 17.732 0.5848 0.3540 -0.0188 - 405PII H592 7051 14.069 1.298 17.576 -0.5454 -0.2690 -0.2750 - 405PII C60 7052 13.874 1.222 17.565 -0.0116 0.1143 0.2084 - 405PII H601 7053 13.784 1.284 17.556 0.2262 0.3929 -0.3439 - 405PII C61 7054 13.882 1.112 17.488 0.1259 0.2275 0.0508 - 405PII C610 7055 13.755 1.066 17.422 0.2471 -0.5424 0.3628 - 405PII H610 7056 13.722 0.967 17.460 0.6511 -0.6985 0.2903 - 405PII H611 7057 13.776 1.049 17.315 0.3673 0.0845 0.2887 - 405PII H612 7058 13.671 1.139 17.426 1.8164 1.2455 0.6957 - 405PII C62 7059 14.006 1.029 17.479 0.0538 0.1569 -0.3981 - 405PII H621 7060 14.088 1.075 17.539 0.6100 -0.7027 -0.4868 - 405PII H622 7061 13.982 0.927 17.517 -0.3632 0.3020 -0.2787 - 405PII C63 7062 14.080 0.996 17.349 -0.0257 0.4084 -0.5030 - 405PII H631 7063 14.103 1.096 17.307 -0.4818 0.1042 -1.4731 - 405PII H632 7064 14.011 0.944 17.279 -1.7961 0.6993 0.9913 - 405PII C64 7065 14.205 0.914 17.365 -0.0983 0.4295 0.1475 - 405PII H641 7066 14.179 0.814 17.402 0.1444 0.1968 -0.3224 - 405PII C65 7067 14.333 0.951 17.347 0.0091 -0.1171 -0.2561 - 405PII C650 7068 14.436 0.851 17.391 0.2453 -0.0192 -0.6134 - 405PII H650 7069 14.492 0.888 17.479 -1.4673 1.1935 -0.0173 - 405PII H651 7070 14.387 0.754 17.411 -1.1217 1.0325 1.1702 - 405PII H652 7071 14.513 0.839 17.312 -1.0606 -1.6926 -1.6453 - 405PII C66 7072 14.380 1.087 17.302 0.3147 -0.2710 -0.3833 - 405PII H661 7073 14.305 1.167 17.320 0.1443 -0.6147 0.4507 - 405PII H662 7074 14.461 1.121 17.370 2.4319 -0.8105 -2.6149 - 405PII C67 7075 14.438 1.093 17.161 0.2664 0.7112 -0.3848 - 405PII H671 7076 14.487 1.192 17.150 0.8960 0.4617 0.1743 - 405PII H672 7077 14.523 1.021 17.156 -0.5744 -0.3034 -0.3375 - 405PII C68 7078 14.341 1.070 17.048 -0.0862 0.1196 0.0631 - 405PII H681 7079 14.234 1.067 17.071 -0.2470 0.8265 -0.6067 - 405PII C69 7080 14.373 1.042 16.921 0.2504 -0.3348 0.2267 - 405PII C690 7081 14.280 1.011 16.807 0.1411 -0.2098 0.2820 - 405PII H690 7082 14.316 0.915 16.764 -1.3682 -1.1637 1.1785 - 405PII H691 7083 14.271 1.094 16.734 1.9141 -0.8905 -0.6956 - 405PII H692 7084 14.176 0.989 16.839 -0.1441 1.6415 0.6481 - 405PII C70 7085 14.516 1.031 16.876 0.3200 0.5316 0.2614 - 405PII H701 7086 14.595 1.040 16.954 1.2597 1.2377 -0.7692 - 405PII H702 7087 14.529 0.928 16.839 -0.8720 1.2269 -2.0755 - 405PII C71 7088 14.544 1.130 16.763 0.0677 0.9096 0.5294 - 405PII H711 7089 14.472 1.122 16.679 0.0997 -1.1863 0.7077 - 405PII H712 7090 14.523 1.231 16.804 0.5243 1.2359 -0.0339 - 405PII C72 7091 14.688 1.120 16.720 -0.0524 0.5996 0.2018 - 405PII H721 7092 14.765 1.094 16.794 -0.2524 -1.1642 -0.2105 - 405PII C73 7093 14.738 1.150 16.600 -0.0370 0.5659 0.2042 - 405PII C730 7094 14.661 1.174 16.473 0.0017 -0.1018 0.0539 - 405PII H730 7095 14.675 1.280 16.443 2.4914 -0.4216 0.0536 - 405PII H731 7096 14.688 1.104 16.391 -1.9101 -2.3272 1.2895 - 405PII H732 7097 14.551 1.175 16.487 0.0900 1.2519 0.5760 - 405PII C74 7098 14.886 1.160 16.573 -0.1159 0.3423 -0.3312 - 405PII H741 7099 14.909 1.245 16.505 -1.4395 2.3716 1.7837 - 405PII H742 7100 14.924 1.188 16.673 -1.6160 1.9342 -0.1996 - 405PII C75 7101 14.963 1.043 16.510 -0.0964 0.4175 -0.4501 - 405PII H751 7102 14.936 0.951 16.566 0.8210 0.9983 0.9590 - 405PII H752 7103 15.073 1.054 16.527 0.1476 1.6988 -2.8950 - 405PII C76 7104 14.942 1.016 16.364 0.0193 -0.5663 -0.2840 - 405PII H761 7105 14.853 0.952 16.352 0.4822 -0.5635 -3.7935 - 405PII C77 7106 15.003 1.056 16.252 0.0355 -0.2840 -0.1650 - 405PII C770 7107 14.949 1.026 16.115 -0.0829 -0.7898 -0.0157 - 405PII H770 7108 14.999 0.934 16.078 2.9451 0.4342 0.9574 - 405PII H771 7109 14.982 1.113 16.053 -2.0857 -0.2420 -0.3302 - 405PII H772 7110 14.839 1.020 16.118 -0.1321 0.3690 0.8740 - 405PII C78 7111 15.113 1.158 16.250 0.3384 -0.5838 0.8394 - 405PII H781 7112 15.085 1.253 16.200 -0.2756 -0.4689 1.3910 - 405PII H782 7113 15.126 1.191 16.356 0.9018 -1.0241 0.9086 - 405PII C79 7114 15.254 1.130 16.198 -0.0082 0.0948 -0.4590 - 405PII H791 7115 15.292 1.033 16.237 -2.7288 -0.3130 1.2055 - 405PII H792 7116 15.327 1.199 16.246 -0.0564 -1.4580 1.8866 - 405PII C80 7117 15.270 1.125 16.049 0.2036 0.1580 -0.4415 - 405PII H801 7118 15.192 1.063 16.001 -1.6706 1.1406 1.3406 - 405PII C81 7119 15.360 1.187 15.972 0.1861 0.2388 -0.3946 - 405PII C810 7120 15.365 1.159 15.824 0.2793 -0.3089 -0.2909 - 405PII H810 7121 15.267 1.165 15.772 -0.1183 0.0300 0.4966 - 405PII H811 7122 15.428 1.232 15.769 2.0213 -3.5987 -2.6674 - 405PII H812 7123 15.415 1.063 15.800 2.9920 1.3088 -1.1102 - 405PII C82 7124 15.475 1.268 16.025 -0.0991 -0.0390 0.6393 - 405PII H821 7125 15.473 1.360 15.964 1.5462 -0.4244 0.0080 - 405PII H822 7126 15.463 1.306 16.129 0.9884 -1.5793 1.3467 - 405PII C83 7127 15.615 1.205 16.022 -0.0977 -0.0348 0.2957 - 405PII H831 7128 15.620 1.107 16.073 -2.0417 -0.3770 -0.1602 - 405PII H832 7129 15.645 1.183 15.918 1.1627 0.1346 0.6321 - 405PII C84 7130 15.721 1.303 16.064 0.2081 -0.0066 -0.5544 - 405PII H841 7131 15.692 1.404 16.032 -0.9327 0.0691 0.7107 - 405PII C85 7132 15.839 1.285 16.125 -0.0064 0.0168 -0.1288 - 405PII C850 7133 15.881 1.156 16.189 -0.5686 0.2806 0.7670 - 405PII H850 7134 15.890 1.151 16.300 -1.9724 1.0755 0.9218 - 405PII H851 7135 15.985 1.138 16.157 -1.3327 -0.8436 -1.1370 - 405PII H852 7136 15.819 1.073 16.148 -0.6015 -1.4166 4.2251 - 405PII C86 7137 15.917 1.410 16.156 -0.1291 -0.0361 0.3935 - 405PII H861 7138 15.877 1.503 16.111 0.0994 -1.5897 -3.0725 - 405PII H862 7139 15.915 1.424 16.266 -1.4556 -1.1616 0.5174 - 405PII C87 7140 16.063 1.420 16.110 -0.1464 0.1410 0.3934 - 405PII H871 7141 16.085 1.528 16.115 0.8159 -0.0916 1.4362 - 405PII H872 7142 16.081 1.399 16.002 -0.0705 -0.0932 0.4334 - 405PII C88 7143 16.171 1.350 16.188 -0.2021 -0.2262 0.1305 - 405PII H881 7144 16.121 1.279 16.256 0.3689 0.4380 1.2600 - 405PII C89 7145 16.302 1.368 16.172 -0.1984 0.1110 0.5245 - 405PII C890 7146 16.358 1.469 16.075 -0.2890 0.1027 0.4722 - 405PII H890 7147 16.442 1.419 16.022 -0.3757 0.4243 0.0250 - 405PII H891 7148 16.284 1.504 16.000 -0.3264 -1.0415 -0.0309 - 405PII H892 7149 16.397 1.554 16.135 0.5988 -0.8568 1.2469 - 405PII C90 7150 16.393 1.294 16.266 -0.1733 -0.3032 0.1804 - 405PII H901 7151 16.332 1.249 16.347 0.3736 0.6064 1.0888 - 405PII H902 7152 16.471 1.359 16.311 -1.1962 0.8032 0.3574 - 405PII C91 7153 16.475 1.191 16.188 -0.4268 -0.1406 -0.3016 - 405PII H911 7154 16.531 1.232 16.102 -0.1320 -0.3771 -0.2249 - 405PII H912 7155 16.412 1.109 16.146 -0.5094 0.0852 -0.6217 - 405PII C92 7156 16.569 1.127 16.285 -0.2160 0.9523 0.2058 - 405PII H921 7157 16.530 1.038 16.337 -0.4593 0.5639 -0.6454 - 405PII C93 7158 16.689 1.173 16.325 0.2273 0.1578 -0.1980 - 405PII C94 7159 16.740 1.301 16.265 0.2842 0.1390 -0.1858 - 405PII H940 7160 16.810 1.290 16.180 2.0036 2.4304 0.9294 - 405PII H941 7161 16.803 1.353 16.340 0.5966 -0.0073 -0.3358 - 405PII H942 7162 16.667 1.382 16.240 -0.4754 -1.1913 -2.2923 - 405PII C95 7163 16.785 1.095 16.410 -0.1666 -0.0438 0.0747 - 405PII H950 7164 16.728 1.013 16.459 -0.7893 1.2209 1.4575 - 405PII H951 7165 16.835 1.169 16.475 0.4424 1.3900 -2.0173 - 405PII H952 7166 16.872 1.065 16.348 0.2499 -3.6131 2.3111 - 405PII N1 7167 14.566 1.286 19.236 -0.3728 -0.1551 0.0505 - 405PII HN1 7168 14.485 1.340 19.219 1.7908 2.5722 -1.7010 - 405PII CA1 7169 14.669 1.351 19.311 0.0723 -0.3208 -0.4013 - 405PII HA1 7170 14.757 1.340 19.249 0.3490 -1.2788 0.1631 - 405PII CB1 7171 14.638 1.502 19.319 0.3921 -0.2792 0.0140 - 405PII HB1 7172 14.630 1.548 19.218 -0.2587 -1.7687 -0.6149 - 405PII HB2 7173 14.723 1.554 19.369 -0.2145 2.5385 -1.9007 - 405PII HB3 7174 14.545 1.524 19.375 0.5657 -1.4014 0.7660 - 405PII C1 7175 14.693 1.280 19.439 -0.0389 0.1681 -0.1123 - 405PII O1 7176 14.800 1.234 19.480 -0.2094 0.1426 0.2950 - 405PII CD1 7177 14.481 1.198 19.716 0.3260 -0.4472 -0.1173 - 405PII OE1 7178 14.529 1.204 19.833 0.1997 0.0670 -0.0990 - 405PII OE2 7179 14.363 1.235 19.692 0.4477 -0.0561 -0.1235 - 405PII N2 7180 14.582 1.228 19.494 -0.1614 -0.0775 -0.5857 - 405PII HN2 7181 14.490 1.246 19.459 -0.4399 1.7390 1.0316 - 405PII CA2 7182 14.570 1.141 19.607 0.4106 0.1471 -0.3515 - 405PII HA2 7183 14.676 1.130 19.639 0.7723 -3.4669 -2.7643 - 405PII CB2 7184 14.527 1.002 19.558 0.1989 0.0179 0.2138 - 405PII HB11 7185 14.606 0.960 19.493 0.4531 2.3127 -0.9581 - 405PII HB21 7186 14.437 1.019 19.495 -0.2931 -2.2680 0.2897 - 405PII CG1 7187 14.482 0.905 19.668 -0.2199 -0.4797 -0.3946 - 405PII HG11 7188 14.392 0.948 19.717 -0.3846 0.0864 -1.1987 - 405PII HG21 7189 14.448 0.812 19.617 1.6841 0.0167 -2.5909 - 405PII C2 7190 14.583 0.868 19.772 -0.3665 -0.6007 -0.2889 - 405PII O2 7191 14.546 0.844 19.887 -0.5447 0.2855 -0.1656 - 405PII N3 7192 14.711 0.854 19.735 -0.1401 0.0615 0.1812 - 405PII HN3 7193 14.735 0.894 19.647 2.5016 -1.9862 -0.0435 - 405PII CA3 7194 14.817 0.807 19.818 -0.2778 0.0811 0.3632 - 405PII HA3 7195 14.778 0.784 19.916 0.5383 0.7127 0.8433 - 405PII CB3 7196 14.933 0.907 19.831 -0.2841 0.2131 -0.6175 - 405PII HB13 7197 14.974 0.930 19.730 0.5417 0.9312 -0.1179 - 405PII HB23 7198 15.020 0.863 19.885 -1.0539 -0.5573 -0.0092 - 405PII CG2 7199 14.885 1.033 19.903 -0.1139 -0.2488 0.3030 - 405PII HG12 7200 14.823 1.002 19.990 -1.1320 2.3022 0.4828 - 405PII HG22 7201 14.818 1.084 19.831 -0.6715 -0.4748 0.6625 - 405PII CD2 7202 14.998 1.127 19.944 -0.3426 -0.0739 0.5483 - 405PII HD12 7203 14.953 1.217 19.990 -0.4217 0.2406 -0.1441 - 405PII HD22 7204 15.061 1.161 19.859 0.4166 2.4565 2.1315 - 405PII CE 7205 15.079 1.069 20.060 0.5579 -0.0827 -0.0862 - 405PII HE1 7206 15.009 1.045 20.143 1.2269 0.9682 0.7937 - 405PII HE2 7207 15.138 0.979 20.029 0.9534 0.1515 -0.0211 - 405PII NZ 7208 15.180 1.165 20.109 0.3783 0.4493 -0.7490 - 405PII HZ1 7209 15.210 1.235 20.039 -1.7975 1.1045 -1.0208 - 405PII HZ2 7210 15.132 1.209 20.190 -1.4246 -1.0798 -0.9798 - 405PII HZ3 7211 15.258 1.107 20.147 -0.3319 0.2231 0.3760 - 405PII C4 7212 14.869 0.684 19.751 0.0027 0.1846 0.3934 - 405PII O4 7213 14.830 0.657 19.638 0.0007 0.3583 0.3501 - 405PII N4 7214 14.954 0.598 19.809 0.1478 0.1611 0.1448 - 405PII HN4 7215 14.980 0.612 19.905 0.2419 1.5405 -0.0880 - 405PII CA4 7216 15.014 0.486 19.743 0.4281 0.3153 0.1420 - 405PII HA4 7217 14.926 0.424 19.730 0.6419 -0.2011 1.1344 - 405PII CB4 7218 15.112 0.419 19.840 0.5668 0.1802 -0.0993 - 405PII HB14 7219 15.201 0.485 19.854 -0.4552 1.3327 0.8516 - 405PII HB24 7220 15.067 0.397 19.939 0.4379 -2.0469 -0.6231 - 405PII HB34 7221 15.143 0.318 19.802 -1.2345 -0.6479 0.6614 - 405PII C5 7222 15.077 0.511 19.611 -0.3231 0.4846 -0.1932 - 405PII O5 7223 15.133 0.613 19.569 0.8326 0.1425 0.5177 - 405PII N5 7224 15.071 0.403 19.530 0.3572 0.2515 0.0673 - 405PII HN5 7225 15.034 0.314 19.556 -0.0517 0.6412 0.8157 - 405PII CA5 7226 15.104 0.407 19.391 0.1762 0.1302 0.0119 - 405PII HA5 7227 15.208 0.437 19.381 0.4109 -0.9976 -0.9012 - 405PII CB5 7228 15.003 0.493 19.313 -0.0230 -0.0107 0.1297 - 405PII HB15 7229 15.025 0.488 19.205 2.5322 0.7540 0.6141 - 405PII HB25 7230 15.016 0.599 19.341 -2.3161 0.4103 -0.3716 - 405PII HB35 7231 14.900 0.452 19.327 0.2369 -0.5793 0.4254 - 405PII C6 7232 15.095 0.264 19.341 -0.1795 0.2694 -0.3139 - 405PII OT1 7233 14.985 0.206 19.358 -0.2967 0.5105 -0.2210 - 405PII OT2 7234 15.189 0.195 19.292 0.3429 0.2273 0.7415 - 406PII C13 7235 13.348 4.004 13.663 -0.3740 1.5666 0.1301 - 406PII H13 7236 13.252 3.964 13.624 -0.8562 -2.5054 5.2896 - 406PII O13 7237 13.426 3.887 13.664 -0.6835 1.3524 -0.7876 - 406PII HO13 7238 13.392 3.815 13.611 1.6347 -0.6778 0.4677 - 406PII C14 7239 13.311 4.044 13.801 -0.7017 -0.4275 0.6225 - 406PII H14 7240 13.406 4.070 13.852 1.4863 -1.8019 -2.7081 - 406PII O14 7241 13.258 3.939 13.879 0.0566 -0.8545 0.5723 - 406PII HO14 7242 13.264 3.972 13.969 1.0309 2.2119 -0.6144 - 406PII C16 7243 13.176 4.211 13.914 -0.2076 -0.2245 -0.1596 - 406PII H161 7244 13.240 4.299 13.934 0.3022 0.0324 -2.9769 - 406PII H162 7245 13.184 4.145 14.003 0.4116 0.8366 0.5697 - 406PII O16 7246 13.054 4.282 13.898 -0.1696 -0.0852 0.2006 - 406PII HO16 7247 12.999 4.204 13.909 -0.1442 0.0410 1.1909 - 406PII C12 7248 13.412 4.114 13.587 0.1495 1.2072 0.0509 - 406PII H12 7249 13.511 4.114 13.636 2.1981 -2.6826 -4.0355 - 406PII N17 7250 13.423 4.065 13.453 -0.7140 -0.1362 0.4597 - 406PII H17 7251 13.361 3.996 13.417 4.8833 -3.9933 -1.9644 - 406PII C18 7252 13.523 4.053 13.364 -0.5065 -0.1087 0.6881 - 406PII O18 7253 13.496 4.006 13.253 0.7250 0.8492 -0.0193 - 406PII C19 7254 13.666 4.099 13.387 -0.0608 -0.8285 -0.6684 - 406PII H191 7255 13.707 4.012 13.444 3.0079 -1.0967 -3.2282 - 406PII H192 7256 13.686 4.176 13.465 -1.9968 0.6871 -1.6841 - 406PII H193 7257 13.725 4.099 13.293 3.4458 -0.5074 1.5237 - 406PII C11 7258 13.312 4.222 13.571 -1.2893 -0.3124 -1.2727 - 406PII H11 7259 13.217 4.203 13.517 1.5282 -0.5168 -6.2616 - 406PII O15 7260 13.277 4.260 13.703 2.1501 -1.8037 0.0993 - 406PII C15 7261 13.216 4.158 13.781 -0.5345 -0.4367 -0.1792 - 406PII H15 7262 13.126 4.122 13.727 -3.4186 1.3734 3.3586 - 406PII O24 7263 13.399 4.318 13.518 -0.2924 -0.3972 0.2177 - 406PII C24 7264 13.351 4.451 13.521 0.0249 -0.2827 0.1475 - 406PII H24 7265 13.241 4.447 13.535 -0.1326 -1.4644 -1.4238 - 406PII C26 7266 13.292 4.624 13.335 -0.1814 0.2354 0.3835 - 406PII H261 7267 13.331 4.668 13.241 -2.3748 1.5886 0.0884 - 406PII H262 7268 13.204 4.557 13.325 -0.2414 -0.2816 4.1988 - 406PII O26 7269 13.241 4.735 13.409 -1.2920 -0.2205 0.2970 - 406PII HO26 7270 13.201 4.691 13.485 -1.1612 2.2581 1.7931 - 406PII C22 7271 13.526 4.560 13.633 0.1004 0.3154 0.6691 - 406PII H22 7272 13.547 4.611 13.729 1.9782 3.3030 -1.3243 - 406PII N27 7273 13.602 4.439 13.644 0.5469 0.5614 0.3024 - 406PII H27 7274 13.620 4.395 13.556 -2.0982 1.3691 -0.6534 - 406PII C28 7275 13.669 4.384 13.747 0.1345 -0.3100 0.1118 - 406PII O28 7276 13.740 4.288 13.720 0.5206 0.1755 -0.5822 - 406PII C29 7277 13.658 4.431 13.891 -0.1875 -0.3277 0.0930 - 406PII H291 7278 13.554 4.462 13.914 -0.7347 -1.1110 -1.3149 - 406PII H292 7279 13.711 4.528 13.898 -1.0860 0.1582 0.0624 - 406PII H293 7280 13.708 4.365 13.966 0.4493 -1.1383 -1.0498 - 406PII C23 7281 13.381 4.533 13.641 0.1251 -0.0221 -0.0444 - 406PII H23 7282 13.360 4.461 13.723 -1.5175 1.0960 0.5243 - 406PII O23 7283 13.297 4.646 13.659 -0.1342 -0.2494 0.1473 - 406PII C31 7284 13.190 4.617 13.749 -0.1082 -0.1892 0.1935 - 406PII H31 7285 13.184 4.527 13.813 0.4144 1.5558 2.7257 - 406PII C32 7286 13.208 4.735 13.847 0.9236 0.0855 -0.3152 - 406PII H321 7287 13.138 4.712 13.930 1.4158 0.9632 0.3309 - 406PII H322 7288 13.194 4.832 13.793 1.7894 -1.7392 -3.8678 - 406PII H323 7289 13.311 4.728 13.886 0.7756 0.9750 0.2092 - 406PII C 7290 13.063 4.631 13.673 0.2565 0.3721 -0.3054 - 406PII O33 7291 13.053 4.586 13.559 -0.0681 -0.5181 0.0727 - 406PII C25 7292 13.387 4.527 13.397 -0.4520 -0.2364 0.0438 - 406PII H25 7293 13.376 4.448 13.319 -3.0787 0.2610 -0.1268 - 406PII O25 7294 13.526 4.556 13.393 -0.4900 -0.0383 0.0261 - 406PII C21 7295 13.556 4.634 13.508 0.8388 -0.7903 0.1860 - 406PII H21 7296 13.491 4.719 13.480 1.6592 0.6393 2.5571 - 406PII O41 7297 13.697 4.657 13.501 0.7517 -0.2754 0.0654 - 406PII O42 7298 13.861 4.851 13.522 -0.6932 0.3583 -0.5508 - 406PII O43 7299 13.622 4.886 13.609 -0.5738 -0.3091 -0.6027 - 406PII P44 7300 13.739 4.793 13.590 -0.1991 0.0296 0.0528 - 406PII O45 7301 13.768 4.737 13.745 0.3247 -0.2884 -0.1547 - 406PII O46 7302 13.789 4.954 13.889 -0.6983 0.2558 -0.0441 - 406PII O47 7303 13.999 4.810 13.840 -0.2870 0.0101 0.9461 - 406PII P48 7304 13.851 4.819 13.865 -0.4345 0.3863 -0.0844 - 406PII O49 7305 13.817 4.736 14.004 0.0869 0.1122 -0.1190 - 406PII C51 7306 13.913 4.671 14.087 -0.2900 -0.2225 0.0612 - 406PII H511 7307 13.864 4.637 14.181 2.5676 0.2056 1.7021 - 406PII H512 7308 13.987 4.741 14.129 -0.4903 -0.0930 0.1971 - 406PII C52 7309 13.980 4.560 14.011 -0.1938 -0.2326 0.1486 - 406PII H521 7310 13.988 4.583 13.904 -0.1173 0.0371 0.2180 - 406PII C53 7311 14.003 4.435 14.055 0.3385 -0.1636 0.0532 - 406PII C530 7312 14.067 4.324 13.976 -0.2374 -0.2446 -0.2969 - 406PII H530 7313 14.169 4.309 14.017 -0.6855 -2.0952 0.1616 - 406PII H531 7314 14.077 4.358 13.871 0.0779 0.3074 -0.0862 - 406PII H532 7315 14.015 4.226 13.966 -1.5956 0.6405 -2.0498 - 406PII C54 7316 14.003 4.417 14.204 -0.6742 -0.0700 0.0657 - 406PII H541 7317 14.011 4.306 14.210 0.5729 0.0180 0.1331 - 406PII H542 7318 13.903 4.435 14.249 -1.2076 -0.0746 -1.0985 - 406PII C55 7319 14.117 4.469 14.291 -0.5002 0.5935 -0.5502 - 406PII H551 7320 14.218 4.437 14.257 0.8652 3.2470 1.0500 - 406PII H552 7321 14.113 4.580 14.296 -0.5619 0.5024 1.5532 - 406PII C56 7322 14.091 4.418 14.430 -0.0609 0.3765 -0.5427 - 406PII H561 7323 13.987 4.433 14.464 0.3166 -0.6323 1.1003 - 406PII C57 7324 14.177 4.352 14.510 -0.6177 0.4493 0.1271 - 406PII C570 7325 14.143 4.305 14.649 0.7083 -0.1158 0.2524 - 406PII H570 7326 14.034 4.301 14.669 1.0834 -1.6603 1.9499 - 406PII H571 7327 14.176 4.374 14.730 -0.3091 -0.5556 1.0408 - 406PII H572 7328 14.179 4.200 14.653 0.2547 -0.2665 0.3927 - 406PII C58 7329 14.317 4.309 14.475 -0.6311 0.2622 0.3114 - 406PII H581 7330 14.326 4.290 14.366 1.0648 1.2611 0.2922 - 406PII H582 7331 14.323 4.207 14.519 -1.2616 0.9399 2.0151 - 406PII C59 7332 14.424 4.405 14.528 -0.0156 -0.2698 0.0198 - 406PII H591 7333 14.400 4.448 14.627 -0.4479 -0.8423 0.1670 - 406PII H592 7334 14.431 4.495 14.465 -2.1712 0.4468 0.7814 - 406PII C60 7335 14.551 4.326 14.522 -0.3363 -0.8059 0.1463 - 406PII H601 7336 14.562 4.256 14.438 -1.0616 1.4439 -1.7981 - 406PII C61 7337 14.647 4.315 14.615 0.2667 0.2174 -0.3478 - 406PII C610 7338 14.764 4.221 14.602 0.4321 0.4046 -0.2325 - 406PII H610 7339 14.770 4.148 14.686 1.6527 0.7338 -0.0427 - 406PII H611 7340 14.760 4.158 14.510 0.4669 -0.7025 0.5146 - 406PII H612 7341 14.857 4.280 14.594 -1.8420 3.7853 -1.8048 - 406PII C62 7342 14.643 4.387 14.747 -0.1081 0.2758 -0.3893 - 406PII H621 7343 14.592 4.326 14.824 -2.2283 0.6576 -1.4859 - 406PII H622 7344 14.584 4.481 14.741 1.8871 1.5723 -0.0317 - 406PII C63 7345 14.774 4.438 14.807 0.0113 0.1334 -0.5164 - 406PII H631 7346 14.833 4.492 14.731 0.7988 -0.2228 -0.1566 - 406PII H632 7347 14.748 4.511 14.887 1.1386 1.6663 -1.5461 - 406PII C64 7348 14.866 4.347 14.884 -0.2865 0.2539 -0.0196 - 406PII H641 7349 14.830 4.243 14.885 -0.8668 0.4552 0.0167 - 406PII C65 7350 14.983 4.370 14.944 -0.5231 0.4729 0.3725 - 406PII C650 7351 15.040 4.255 15.021 0.5632 0.4499 -0.4780 - 406PII H650 7352 14.987 4.160 15.000 -0.4368 0.8359 0.3291 - 406PII H651 7353 15.036 4.280 15.129 0.0745 0.4846 -0.4992 - 406PII H652 7354 15.149 4.237 15.004 0.4972 -0.0072 -0.4308 - 406PII C66 7355 15.051 4.504 14.932 -0.0243 0.2068 0.2484 - 406PII H661 7356 15.112 4.496 14.840 0.0603 2.5830 0.1054 - 406PII H662 7357 14.976 4.583 14.913 1.1482 1.0608 -0.7954 - 406PII C67 7358 15.155 4.541 15.038 -0.2556 -0.1439 0.6120 - 406PII H671 7359 15.104 4.513 15.133 -0.8545 -0.9567 0.0534 - 406PII H672 7360 15.239 4.469 15.046 0.7927 1.2142 1.9100 - 406PII C68 7361 15.191 4.687 15.040 0.2777 -0.2673 -0.1647 - 406PII H681 7362 15.114 4.756 15.078 0.5748 1.3059 -2.4069 - 406PII C69 7363 15.309 4.736 15.002 -0.0112 0.0398 -0.6868 - 406PII C690 7364 15.324 4.885 15.017 -0.4445 0.0443 -0.2969 - 406PII H690 7365 15.371 4.939 14.931 -1.0107 0.9866 -0.0173 - 406PII H691 7366 15.228 4.936 15.040 0.1764 -0.2254 2.8595 - 406PII H692 7367 15.388 4.915 15.102 0.9736 3.1320 -2.4200 - 406PII C70 7368 15.407 4.651 14.926 0.3842 -0.4203 0.3363 - 406PII H701 7369 15.444 4.717 14.845 -1.0382 -1.1979 -0.9411 - 406PII H702 7370 15.362 4.560 14.881 0.3289 -0.3755 0.2959 - 406PII C71 7371 15.532 4.608 15.003 0.4261 -0.3633 0.3130 - 406PII H711 7372 15.512 4.533 15.082 -0.6403 -0.4816 -0.0840 - 406PII H712 7373 15.593 4.548 14.932 -1.9429 -0.6338 -1.4783 - 406PII C72 7374 15.610 4.721 15.064 -0.3546 0.1980 0.2764 - 406PII H721 7375 15.555 4.782 15.137 -1.9684 -1.8888 0.7847 - 406PII C73 7376 15.739 4.742 15.033 -0.1714 -0.9368 0.2552 - 406PII C730 7377 15.822 4.662 14.937 0.0395 -0.4733 0.0435 - 406PII H730 7378 15.851 4.727 14.852 -0.4062 0.6760 0.7716 - 406PII H731 7379 15.772 4.567 14.908 -0.2637 -0.0528 -0.8160 - 406PII H732 7380 15.913 4.629 14.993 -0.2336 -0.1472 0.6794 - 406PII C74 7381 15.804 4.852 15.112 -0.5575 -0.5807 0.0771 - 406PII H741 7382 15.837 4.931 15.041 0.6578 -1.6241 -0.5426 - 406PII H742 7383 15.738 4.898 15.188 -0.1842 0.9918 -0.5508 - 406PII C75 7384 15.929 4.798 15.183 0.0244 -0.1200 -0.5886 - 406PII H751 7385 16.003 4.766 15.107 1.5167 0.0502 0.7897 - 406PII H752 7386 15.903 4.711 15.247 2.0562 -0.4606 -0.2352 - 406PII C76 7387 15.975 4.896 15.287 0.1792 -0.7432 -0.0600 - 406PII H761 7388 15.905 4.922 15.368 0.3996 1.5169 -0.6012 - 406PII C77 7389 16.090 4.965 15.284 -0.3087 0.0589 -0.3999 - 406PII C770 7390 16.119 5.053 15.403 -0.1049 -0.5319 -0.0168 - 406PII H770 7391 16.029 5.094 15.452 -0.0158 1.2431 -1.3205 - 406PII H771 7392 16.183 5.017 15.486 -2.5200 -3.5068 0.5806 - 406PII H772 7393 16.164 5.145 15.361 -0.4201 -0.2444 0.2759 - 406PII C78 7394 16.203 4.945 15.187 0.0858 -0.0217 0.0736 - 406PII H781 7395 16.192 4.842 15.146 -0.3601 -0.1716 0.5713 - 406PII H782 7396 16.300 4.963 15.237 1.2892 -1.5763 -1.7054 - 406PII C79 7397 16.196 5.042 15.069 0.6006 0.2751 0.2813 - 406PII H791 7398 16.165 5.139 15.112 2.8706 1.2244 -0.1737 - 406PII H792 7399 16.105 5.011 15.012 0.0745 3.4699 -0.6437 - 406PII C80 7400 16.308 5.059 14.970 0.7471 -0.1740 0.3717 - 406PII H801 7401 16.311 4.986 14.888 -2.1167 -0.4612 0.5110 - 406PII C81 7402 16.398 5.158 14.962 0.5529 -0.0295 -0.1404 - 406PII C810 7403 16.406 5.270 15.062 -1.0724 0.4214 -0.5133 - 406PII H810 7404 16.408 5.369 15.012 -2.1775 0.9078 0.4100 - 406PII H811 7405 16.319 5.264 15.130 0.6434 -2.7570 1.4308 - 406PII H812 7406 16.496 5.267 15.127 -0.5354 0.9464 -1.2434 - 406PII C82 7407 16.505 5.152 14.856 0.0491 -0.2192 -0.6295 - 406PII H821 7408 16.499 5.062 14.791 -1.7680 -1.0132 0.6191 - 406PII H822 7409 16.472 5.233 14.788 -0.2871 -0.2271 -0.4860 - 406PII C83 7410 16.652 5.170 14.893 -0.1391 -0.2711 0.1514 - 406PII H831 7411 16.660 5.259 14.958 0.4263 -0.2324 0.0307 - 406PII H832 7412 16.713 5.193 14.803 0.0631 1.6075 0.7711 - 406PII C84 7413 16.725 5.062 14.969 0.3195 -0.2290 -0.2368 - 406PII H841 7414 16.703 5.070 15.077 -1.2248 0.2808 -0.5742 - 406PII C85 7415 16.802 4.964 14.921 0.2110 -0.2860 -0.2908 - 406PII C850 7416 16.822 4.939 14.774 0.0095 -0.1761 -0.3406 - 406PII H850 7417 16.799 4.831 14.760 2.0032 -0.9231 2.1422 - 406PII H851 7418 16.764 5.005 14.706 -1.9377 -1.5750 -0.0557 - 406PII H852 7419 16.929 4.949 14.750 -0.1050 2.0367 0.0837 - 406PII C86 7420 16.874 4.872 15.016 0.3363 -0.2989 -0.4040 - 406PII H861 7421 16.861 4.770 14.974 0.6514 -1.0205 1.2727 - 406PII H862 7422 16.982 4.895 15.012 -0.0147 1.4039 -0.4068 - 406PII C87 7423 16.829 4.877 15.162 0.2449 0.6423 -0.4575 - 406PII H871 7424 16.828 4.982 15.200 1.3291 0.6256 -0.3893 - 406PII H872 7425 16.739 4.814 15.179 2.2225 -2.5567 -1.8238 - 406PII C88 7426 16.935 4.800 15.236 -0.4019 -0.1026 -0.3146 - 406PII H881 7427 16.942 4.693 15.213 -3.4805 -0.6601 1.2056 - 406PII C89 7428 17.029 4.845 15.320 -0.6751 0.0423 -0.0841 - 406PII C890 7429 17.040 4.990 15.359 -0.0421 0.0978 -0.4701 - 406PII H890 7430 17.149 5.009 15.358 -0.0704 0.3382 0.7213 - 406PII H891 7431 16.991 5.063 15.291 0.0139 -0.9137 -1.6079 - 406PII H892 7432 17.009 5.003 15.465 0.6408 -0.7581 -0.1735 - 406PII C90 7433 17.120 4.747 15.388 -0.4670 0.2415 -0.0751 - 406PII H901 7434 17.123 4.649 15.337 1.0445 -0.5426 1.5122 - 406PII H902 7435 17.223 4.789 15.395 -0.1802 -0.5316 0.3151 - 406PII C91 7436 17.061 4.721 15.527 -0.0701 0.1951 0.0951 - 406PII H911 7437 16.958 4.680 15.519 0.0197 0.0027 -0.0683 - 406PII H912 7438 17.048 4.814 15.586 -0.5242 0.6000 -0.6380 - 406PII C92 7439 17.149 4.633 15.610 -0.3491 -0.1782 -0.0134 - 406PII H921 7440 17.232 4.691 15.652 0.0998 -1.3305 0.6951 - 406PII C93 7441 17.132 4.503 15.638 -0.3513 -0.0439 0.6142 - 406PII C94 7442 17.032 4.407 15.581 0.2591 -0.2782 -0.0756 - 406PII H940 7443 16.972 4.451 15.498 -1.9430 -0.5891 1.3427 - 406PII H941 7444 17.076 4.314 15.538 -1.9910 -0.8590 -1.1958 - 406PII H942 7445 16.965 4.377 15.665 -0.8780 0.2859 -0.7766 - 406PII C95 7446 17.233 4.425 15.718 0.0539 0.6240 0.7456 - 406PII H950 7447 17.331 4.477 15.717 0.5450 -0.3193 0.1807 - 406PII H951 7448 17.249 4.319 15.690 1.2255 0.2873 2.6769 - 406PII H952 7449 17.210 4.433 15.827 -3.0743 0.4412 0.1057 - 406PII N1 7450 12.962 4.695 13.735 -0.4065 -0.2685 -0.7011 - 406PII HN1 7451 12.985 4.731 13.825 -0.9144 1.3034 -1.2076 - 406PII CA1 7452 12.834 4.716 13.675 -0.7479 0.7264 0.3560 - 406PII HA1 7453 12.771 4.765 13.748 -1.9969 1.1234 -0.9693 - 406PII CB1 7454 12.848 4.811 13.555 -0.8916 -0.0385 -0.2584 - 406PII HB1 7455 12.903 4.905 13.578 -0.1831 -0.2387 -1.1092 - 406PII HB2 7456 12.752 4.822 13.501 -0.2353 1.2970 -1.1740 - 406PII HB3 7457 12.901 4.753 13.476 -0.4594 2.3262 -1.7244 - 406PII C1 7458 12.750 4.595 13.654 0.3878 -0.0576 0.3631 - 406PII O1 7459 12.711 4.575 13.539 -0.1203 0.0237 0.5236 - 406PII CD1 7460 12.537 4.423 13.870 -0.4871 0.2121 -0.2324 - 406PII OE1 7461 12.507 4.332 13.952 0.2926 -0.5693 -0.8208 - 406PII OE2 7462 12.458 4.521 13.871 -0.0158 0.5916 0.1287 - 406PII N2 7463 12.729 4.517 13.761 0.4733 0.1300 0.5181 - 406PII HN2 7464 12.770 4.544 13.848 -1.6447 -1.9696 2.1981 - 406PII CA2 7465 12.649 4.398 13.771 -0.0551 0.4562 0.2009 - 406PII HA2 7466 12.708 4.312 13.809 0.9329 0.4035 -1.4083 - 406PII CB2 7467 12.598 4.352 13.633 -0.2607 -0.3063 0.5310 - 406PII HB11 7468 12.536 4.426 13.578 -2.3966 -3.0176 -0.7218 - 406PII HB21 7469 12.683 4.332 13.565 0.3003 -1.9051 1.6892 - 406PII CG1 7470 12.531 4.214 13.636 -0.3059 -0.2897 -0.1114 - 406PII HG11 7471 12.591 4.134 13.588 2.9403 2.5322 -0.8535 - 406PII HG21 7472 12.485 4.179 13.731 0.0167 0.5081 0.3524 - 406PII C2 7473 12.416 4.214 13.541 -0.5151 -0.2949 0.1288 - 406PII O2 7474 12.416 4.134 13.448 0.1904 -0.0070 -0.1204 - 406PII N3 7475 12.312 4.294 13.570 -0.2272 -0.0250 0.4183 - 406PII HN3 7476 12.326 4.361 13.643 -3.2570 -0.3384 1.2987 - 406PII CA3 7477 12.195 4.315 13.492 -0.1578 0.6937 0.5110 - 406PII HA3 7478 12.213 4.270 13.395 -1.7105 3.0878 -0.9309 - 406PII CB3 7479 12.164 4.464 13.469 -0.3179 0.4118 -1.1661 - 406PII HB13 7480 12.250 4.523 13.432 -0.9272 0.3532 -2.6921 - 406PII HB23 7481 12.085 4.480 13.392 0.9281 0.8587 -2.3362 - 406PII CG2 7482 12.106 4.542 13.587 0.5243 0.4065 -0.7462 - 406PII HG12 7483 12.004 4.508 13.616 -0.3750 3.2406 -0.5275 - 406PII HG22 7484 12.080 4.644 13.552 1.1786 0.9881 0.4711 - 406PII CD2 7485 12.200 4.556 13.707 0.1398 0.1551 -0.4209 - 406PII HD12 7486 12.209 4.463 13.767 -1.1376 1.9453 2.5864 - 406PII HD22 7487 12.297 4.576 13.658 0.1600 -0.4431 -0.6417 - 406PII CE 7488 12.159 4.678 13.790 0.2546 -0.2897 0.2834 - 406PII HE1 7489 12.125 4.763 13.728 -0.8610 -0.5619 0.5235 - 406PII HE2 7490 12.075 4.658 13.860 0.4611 -0.2128 0.5651 - 406PII NZ 7491 12.273 4.731 13.869 0.1692 -0.9600 0.8439 - 406PII HZ1 7492 12.340 4.782 13.807 -1.8916 -0.3647 -0.8869 - 406PII HZ2 7493 12.319 4.652 13.920 1.2929 -0.9811 -0.1915 - 406PII HZ3 7494 12.235 4.800 13.937 0.9837 -0.0040 0.3234 - 406PII C4 7495 12.083 4.230 13.542 0.4031 -0.2837 0.1196 - 406PII O4 7496 12.109 4.115 13.580 -0.0149 -0.2243 0.5798 - 406PII N4 7497 11.953 4.261 13.530 0.3928 -0.0987 0.7200 - 406PII HN4 7498 11.928 4.345 13.483 0.4378 -1.4540 -1.7502 - 406PII CA4 7499 11.851 4.166 13.562 0.0745 -0.0799 -0.2528 - 406PII HA4 7500 11.880 4.068 13.527 1.9883 0.1063 0.8596 - 406PII CB4 7501 11.720 4.200 13.487 -0.0368 0.5880 0.2380 - 406PII HB14 7502 11.699 4.309 13.492 -1.0475 0.2670 3.5315 - 406PII HB24 7503 11.731 4.188 13.378 0.0027 0.5013 0.2508 - 406PII HB34 7504 11.634 4.136 13.516 1.0054 -0.7461 0.3760 - 406PII C5 7505 11.830 4.153 13.709 -0.0113 -0.3208 -0.2772 - 406PII O5 7506 11.923 4.171 13.788 -0.4702 0.8080 0.0118 - 406PII N5 7507 11.711 4.104 13.748 -0.1295 0.1699 -0.0375 - 406PII HN5 7508 11.641 4.090 13.678 0.8351 -0.7849 -0.8233 - 406PII CA5 7509 11.678 4.090 13.886 -0.0090 -0.2494 -0.0577 - 406PII HA5 7510 11.726 4.167 13.944 1.5653 -0.7375 -0.7132 - 406PII CB5 7511 11.715 3.949 13.934 -0.3466 -0.4956 -0.5248 - 406PII HB15 7512 11.680 3.939 14.039 -1.5486 -0.0791 -0.8965 - 406PII HB25 7513 11.668 3.875 13.865 -0.9077 0.1529 -0.8466 - 406PII HB35 7514 11.822 3.923 13.923 -0.1222 0.5850 -0.8255 - 406PII C6 7515 11.528 4.108 13.909 0.0115 0.0224 -0.0537 - 406PII OT1 7516 11.451 4.115 13.810 -0.2993 -0.2844 0.1819 - 406PII OT2 7517 11.480 4.126 14.024 -0.6217 0.3588 -0.3778 - 407PII C13 7518 12.944 6.816 19.230 1.4538 -2.0225 -0.3521 - 407PII H13 7519 13.007 6.726 19.240 3.1404 -0.0358 7.3379 - 407PII O13 7520 12.853 6.782 19.332 1.0121 0.8163 0.2013 - 407PII HO13 7521 12.775 6.816 19.287 -1.1921 -0.4603 3.0560 - 407PII C14 7522 12.881 6.876 19.110 -0.4494 -0.7362 1.2981 - 407PII H14 7523 12.832 6.974 19.131 1.5324 1.3295 -3.6434 - 407PII O14 7524 12.776 6.800 19.055 0.0433 -0.2512 -0.3187 - 407PII HO14 7525 12.785 6.730 18.989 -1.4075 1.7366 -2.6378 - 407PII C16 7526 12.935 6.965 18.883 -0.3340 0.4234 -0.8664 - 407PII H161 7527 12.879 6.909 18.805 -2.2347 -1.7889 2.0726 - 407PII H162 7528 13.015 7.013 18.823 -1.1009 1.8130 -0.7963 - 407PII O16 7529 12.869 7.086 18.919 0.0135 0.4738 -0.3652 - 407PII HO16 7530 12.930 7.123 18.984 0.8872 -1.9637 0.2215 - 407PII C12 7531 13.042 6.911 19.285 -1.6751 0.8229 0.3884 - 407PII H12 7532 12.986 7.005 19.303 0.1213 1.5273 2.5168 - 407PII N17 7533 13.105 6.871 19.408 -0.9301 -0.1669 -0.3237 - 407PII H17 7534 13.154 6.786 19.428 -0.5438 0.8387 3.0227 - 407PII C18 7535 13.099 6.927 19.530 0.0908 -0.5778 -0.0847 - 407PII O18 7536 13.029 7.025 19.555 -0.1858 -0.6289 -0.6435 - 407PII C19 7537 13.181 6.869 19.644 0.7499 1.0121 0.2609 - 407PII H191 7538 13.163 6.760 19.636 2.7328 0.4637 3.2189 - 407PII H192 7539 13.156 6.909 19.745 -1.6484 -0.5085 0.2962 - 407PII H193 7540 13.288 6.881 19.616 1.6806 -2.8800 2.0939 - 407PII C11 7541 13.146 6.938 19.183 -1.3407 0.5870 0.6644 - 407PII H11 7542 13.196 6.843 19.152 -0.6196 -0.7578 5.8712 - 407PII O15 7543 13.083 6.990 19.067 2.3570 -1.4313 -2.2931 - 407PII C15 7544 12.988 6.902 19.007 -1.8942 1.3598 0.2820 - 407PII H15 7545 13.015 6.798 18.980 -4.8126 1.2890 -2.4703 - 407PII O24 7546 13.238 7.027 19.239 -0.6959 0.1909 0.2226 - 407PII C24 7547 13.357 7.059 19.170 -0.4722 -0.9314 0.0904 - 407PII H24 7548 13.365 7.169 19.184 -2.1370 -0.8326 0.2405 - 407PII C26 7549 13.471 7.116 18.951 0.4369 -0.0837 -0.2302 - 407PII H261 7550 13.574 7.082 18.970 0.7646 0.7627 -0.5035 - 407PII H262 7551 13.449 7.090 18.845 -2.2730 -1.6443 0.6755 - 407PII O26 7552 13.464 7.256 18.972 -0.1718 -0.0814 -0.4420 - 407PII HO26 7553 13.509 7.274 19.055 0.3654 0.5589 -0.8789 - 407PII C22 7554 13.471 6.842 19.184 1.2278 -0.0036 0.3999 - 407PII H22 7555 13.570 6.795 19.203 0.3982 -1.9259 0.0804 - 407PII N27 7556 13.377 6.756 19.250 0.6714 0.5024 0.2614 - 407PII H27 7557 13.295 6.732 19.199 2.8964 2.8690 -4.5040 - 407PII C28 7558 13.375 6.699 19.372 0.2582 -0.3661 -0.1473 - 407PII O28 7559 13.270 6.650 19.413 0.4668 -0.7916 -0.1253 - 407PII C29 7560 13.500 6.696 19.459 0.0204 -0.0469 0.1973 - 407PII H291 7561 13.548 6.795 19.473 0.9423 -0.3447 -0.8285 - 407PII H292 7562 13.565 6.621 19.409 -1.6978 -3.9833 3.8390 - 407PII H293 7563 13.459 6.660 19.555 0.7840 -1.0332 0.1656 - 407PII C23 7564 13.473 6.985 19.223 -0.2139 -0.0659 0.7279 - 407PII H23 7565 13.466 6.987 19.334 -2.6925 -3.8993 0.6612 - 407PII O23 7566 13.591 7.062 19.214 -0.2493 -0.0903 -0.0143 - 407PII C31 7567 13.682 7.046 19.323 0.1855 0.4322 -0.2931 - 407PII H31 7568 13.707 6.938 19.331 -0.5770 0.1704 -1.4371 - 407PII C32 7569 13.810 7.098 19.255 -0.0280 0.6817 -0.5196 - 407PII H321 7570 13.789 7.185 19.191 -1.1511 0.0168 -1.0579 - 407PII H322 7571 13.838 7.012 19.190 3.0713 0.0423 1.6366 - 407PII H323 7572 13.894 7.121 19.324 2.2729 0.5943 -3.2738 - 407PII C 7573 13.641 7.117 19.448 -0.3383 0.1580 -0.3221 - 407PII O33 7574 13.563 7.073 19.532 -0.4042 0.1509 -0.3854 - 407PII C25 7575 13.361 7.043 19.021 0.5402 -0.0170 0.0076 - 407PII H25 7576 13.266 7.083 18.980 1.8844 6.4292 3.0992 - 407PII O25 7577 13.355 6.906 18.984 -1.2892 -0.0443 0.3713 - 407PII C21 7578 13.469 6.837 19.036 -1.6505 -0.5908 0.4574 - 407PII H21 7579 13.568 6.865 18.995 -1.9064 0.8551 0.7969 - 407PII O41 7580 13.465 6.702 18.993 -0.1992 -0.5933 0.3206 - 407PII O42 7581 13.222 6.633 19.050 -0.0985 0.0549 0.0755 - 407PII O43 7582 13.375 6.471 18.944 -0.5704 -0.5334 -0.4992 - 407PII P44 7583 13.329 6.615 18.946 -0.2143 -0.4226 0.0339 - 407PII O45 7584 13.274 6.676 18.800 0.0223 -0.3305 -0.0120 - 407PII O46 7585 13.100 6.485 18.753 -0.2837 0.2179 0.3138 - 407PII O47 7586 13.326 6.483 18.627 -0.1907 0.2143 -0.1779 - 407PII P48 7587 13.215 6.562 18.693 -0.3317 -0.0486 -0.1111 - 407PII O49 7588 13.153 6.643 18.563 -0.3643 0.5449 0.2785 - 407PII C51 7589 13.096 6.559 18.462 0.2308 0.5151 -0.0527 - 407PII H511 7590 13.052 6.468 18.506 1.2357 0.6092 1.1349 - 407PII H512 7591 13.170 6.535 18.383 0.6868 -1.9484 1.1152 - 407PII C52 7592 12.992 6.657 18.416 0.1411 0.5764 0.2993 - 407PII H521 7593 13.021 6.762 18.433 -0.4049 0.6160 0.9427 - 407PII C53 7594 12.871 6.628 18.366 0.6521 0.2277 -0.7849 - 407PII C530 7595 12.769 6.739 18.368 0.7212 0.2638 0.6118 - 407PII H530 7596 12.676 6.722 18.425 0.3342 -0.7547 -0.3272 - 407PII H531 7597 12.812 6.834 18.406 -1.2315 0.7778 1.5325 - 407PII H532 7598 12.733 6.767 18.267 -1.8948 -0.6290 1.2854 - 407PII C54 7599 12.820 6.491 18.332 0.5401 0.0350 0.1793 - 407PII H541 7600 12.736 6.462 18.397 -0.2910 1.0292 -0.4576 - 407PII H542 7601 12.892 6.410 18.359 -1.3444 -1.0708 1.8705 - 407PII C55 7602 12.790 6.469 18.183 -0.2319 -0.0343 0.3424 - 407PII H551 7603 12.882 6.492 18.124 -0.4746 -0.1486 -0.0782 - 407PII H552 7604 12.777 6.360 18.166 0.6669 -0.0822 -0.0487 - 407PII C56 7605 12.668 6.535 18.127 -0.0244 0.2196 0.1626 - 407PII H561 7606 12.663 6.644 18.139 -2.0373 0.3642 -1.9396 - 407PII C57 7607 12.568 6.502 18.044 -0.3611 0.2531 0.5597 - 407PII C570 7608 12.450 6.594 18.028 -0.0397 0.7188 0.8706 - 407PII H570 7609 12.440 6.673 18.106 1.9896 1.4660 0.3979 - 407PII H571 7610 12.360 6.531 18.018 0.5220 0.0769 -0.1965 - 407PII H572 7611 12.472 6.658 17.940 1.6595 -1.6419 -0.4334 - 407PII C58 7612 12.556 6.366 17.981 -0.6097 0.3799 0.3339 - 407PII H581 7613 12.639 6.309 18.029 -0.3367 0.4613 -0.0500 - 407PII H582 7614 12.455 6.324 17.999 1.0826 -4.5362 -1.3759 - 407PII C59 7615 12.577 6.388 17.831 -0.5456 -0.2849 0.2259 - 407PII H591 7616 12.501 6.462 17.798 -1.3920 -0.9256 0.7589 - 407PII H592 7617 12.673 6.443 17.820 -0.8322 0.4465 1.2581 - 407PII C60 7618 12.582 6.263 17.748 -0.0028 -0.1502 0.0628 - 407PII H601 7619 12.642 6.182 17.791 2.0409 1.0983 -0.4461 - 407PII C61 7620 12.514 6.237 17.636 -0.1491 0.5194 -0.0035 - 407PII C610 7621 12.529 6.099 17.578 -0.0806 0.4788 0.1010 - 407PII H610 7622 12.581 6.106 17.480 -0.6685 0.1911 -0.2186 - 407PII H611 7623 12.430 6.059 17.548 -0.6525 0.9356 1.3705 - 407PII H612 7624 12.572 6.022 17.644 -1.2688 -0.6176 -0.4034 - 407PII C62 7625 12.426 6.328 17.554 -0.1060 0.0425 -0.5893 - 407PII H621 7626 12.363 6.391 17.620 0.0004 0.1625 -0.6044 - 407PII H622 7627 12.353 6.270 17.494 0.8417 -0.8910 -0.8423 - 407PII C63 7628 12.501 6.424 17.461 -0.0845 0.4290 -0.1891 - 407PII H631 7629 12.430 6.501 17.423 1.3009 0.4500 -2.7954 - 407PII H632 7630 12.572 6.482 17.524 0.6675 -1.2441 0.5041 - 407PII C64 7631 12.564 6.356 17.343 -0.5837 -0.2714 -0.0371 - 407PII H641 7632 12.672 6.341 17.349 -0.3975 1.6435 1.3420 - 407PII C65 7633 12.513 6.333 17.221 -0.3819 0.3409 -0.2308 - 407PII C650 7634 12.602 6.270 17.116 -0.0695 -0.6775 0.6329 - 407PII H650 7635 12.622 6.333 17.027 0.1594 -0.9203 0.5189 - 407PII H651 7636 12.552 6.181 17.072 0.5734 -1.0750 0.7167 - 407PII H652 7637 12.697 6.231 17.156 0.7860 -0.1733 -0.9085 - 407PII C66 7638 12.369 6.356 17.187 -0.5499 -0.0196 0.2033 - 407PII H661 7639 12.319 6.395 17.278 0.7218 0.3152 0.7445 - 407PII H662 7640 12.324 6.256 17.166 1.0222 -0.8330 0.7548 - 407PII C67 7641 12.337 6.451 17.071 0.1221 0.0610 0.0821 - 407PII H671 7642 12.394 6.546 17.063 -0.3126 0.0735 -3.0366 - 407PII H672 7643 12.372 6.393 16.982 -0.9393 -2.4456 1.2682 - 407PII C68 7644 12.191 6.473 17.041 0.2052 0.7199 0.1213 - 407PII H681 7645 12.130 6.493 17.130 -1.3449 -0.3553 -0.6986 - 407PII C69 7646 12.135 6.479 16.919 0.0976 -0.1888 0.1474 - 407PII C690 7647 11.987 6.507 16.910 0.1063 -0.2733 -0.4251 - 407PII H690 7648 11.968 6.585 16.834 -1.1105 0.0799 0.2505 - 407PII H691 7649 11.952 6.545 17.008 0.9871 0.7641 -0.5144 - 407PII H692 7650 11.940 6.411 16.881 -1.0105 0.0312 0.3875 - 407PII C70 7651 12.206 6.463 16.788 -0.5948 -0.4771 -0.2006 - 407PII H701 7652 12.185 6.547 16.718 -1.3678 -0.4226 0.0928 - 407PII H702 7653 12.315 6.468 16.810 -0.8408 0.8434 0.7618 - 407PII C71 7654 12.177 6.335 16.710 -0.1009 -0.4376 -0.4516 - 407PII H711 7655 12.222 6.347 16.609 -0.4623 -1.9953 -0.7867 - 407PII H712 7656 12.067 6.332 16.690 -0.2443 -0.4804 0.3444 - 407PII C72 7657 12.226 6.208 16.773 0.3580 0.1110 0.2924 - 407PII H721 7658 12.228 6.222 16.882 -1.0666 -1.3221 0.5145 - 407PII C73 7659 12.234 6.082 16.728 0.5569 0.1224 0.3146 - 407PII C730 7660 12.182 6.040 16.593 0.6143 -0.4236 0.4529 - 407PII H730 7661 12.166 6.126 16.524 0.7911 0.7468 1.8546 - 407PII H731 7662 12.263 5.976 16.554 -0.7208 -1.3737 -0.7600 - 407PII H732 7663 12.087 5.983 16.602 0.4549 -0.0313 1.3294 - 407PII C74 7664 12.282 5.975 16.822 0.4655 0.2125 0.4603 - 407PII H741 7665 12.297 6.014 16.925 2.8955 -0.4356 0.3443 - 407PII H742 7666 12.204 5.896 16.821 -0.2313 0.8901 1.7706 - 407PII C75 7667 12.404 5.891 16.784 0.1977 0.1838 -0.3423 - 407PII H751 7668 12.394 5.799 16.845 0.1787 0.4965 0.1284 - 407PII H752 7669 12.399 5.873 16.674 -0.7917 0.6950 -0.3857 - 407PII C76 7670 12.529 5.960 16.829 0.1251 0.1730 -0.1500 - 407PII H761 7671 12.531 5.995 16.933 -0.5507 -0.2663 -0.0010 - 407PII C77 7672 12.627 6.007 16.750 -0.0027 -0.0814 -0.4939 - 407PII C770 7673 12.742 6.075 16.819 -0.3440 -0.3489 0.3391 - 407PII H770 7674 12.779 6.154 16.750 0.7571 -2.3411 -1.3352 - 407PII H771 7675 12.823 6.003 16.842 0.1685 0.4666 1.0781 - 407PII H772 7676 12.717 6.126 16.915 -1.5918 -0.6576 0.1768 - 407PII C78 7677 12.633 5.978 16.603 -0.1615 0.2396 -0.5543 - 407PII H781 7678 12.534 5.958 16.557 -0.9205 2.3536 0.1973 - 407PII H782 7679 12.675 6.065 16.548 1.4725 0.9626 1.8513 - 407PII C79 7680 12.721 5.861 16.557 -0.2553 -0.0307 -0.0344 - 407PII H791 7681 12.680 5.835 16.457 -1.3285 0.7071 0.2086 - 407PII H792 7682 12.686 5.775 16.618 -1.0663 0.2051 -0.1797 - 407PII C80 7683 12.871 5.865 16.559 -0.2608 0.1770 -0.2235 - 407PII H801 7684 12.920 5.815 16.644 -0.3858 1.8568 0.8373 - 407PII C81 7685 12.946 5.908 16.457 0.2033 -0.7001 -0.2625 - 407PII C810 7686 13.095 5.907 16.479 0.2068 -0.1980 -0.2462 - 407PII H810 7687 13.133 5.837 16.401 1.5707 -0.6297 0.8055 - 407PII H811 7688 13.129 5.871 16.579 -2.1466 1.5439 1.1883 - 407PII H812 7689 13.147 6.002 16.458 1.0567 -1.3093 -3.2142 - 407PII C82 7690 12.892 5.956 16.326 -0.2769 0.4592 0.3429 - 407PII H821 7691 12.792 5.907 16.314 -1.9646 4.5008 -2.2178 - 407PII H822 7692 12.943 5.911 16.238 0.6524 -0.4089 1.3303 - 407PII C83 7693 12.885 6.108 16.311 -0.0568 0.4239 -0.1465 - 407PII H831 7694 12.846 6.148 16.407 -1.7924 1.2311 -1.1792 - 407PII H832 7695 12.814 6.127 16.228 0.6002 -2.9022 -1.5187 - 407PII C84 7696 13.018 6.176 16.294 0.1926 0.0026 0.0635 - 407PII H841 7697 13.054 6.209 16.392 0.1301 0.2461 0.0120 - 407PII C85 7698 13.078 6.215 16.180 0.0596 0.1720 0.0547 - 407PII C850 7699 13.011 6.187 16.048 -0.6504 0.5158 0.3353 - 407PII H850 7700 12.999 6.284 15.994 -1.7967 0.3871 0.3497 - 407PII H851 7701 12.919 6.125 16.059 0.4079 -1.1282 -0.1179 - 407PII H852 7702 13.078 6.125 15.985 0.0413 1.2207 0.3922 - 407PII C86 7703 13.207 6.290 16.181 0.0906 0.1119 0.1628 - 407PII H861 7704 13.281 6.229 16.125 -0.9399 -1.2063 0.2477 - 407PII H862 7705 13.189 6.390 16.138 0.0642 -0.5368 -1.3406 - 407PII C87 7706 13.267 6.311 16.321 0.2601 0.1230 0.0955 - 407PII H871 7707 13.184 6.361 16.375 -0.2642 -0.1270 -0.4830 - 407PII H872 7708 13.287 6.212 16.367 1.4097 0.8503 1.1879 - 407PII C88 7709 13.394 6.392 16.316 -0.1956 0.8416 -0.1717 - 407PII H881 7710 13.440 6.389 16.216 0.3165 1.1942 0.0571 - 407PII C89 7711 13.447 6.460 16.418 0.5312 0.2078 -0.1187 - 407PII C890 7712 13.373 6.467 16.549 0.7350 -0.0815 0.0034 - 407PII H890 7713 13.409 6.558 16.603 1.0525 -0.6399 0.7438 - 407PII H891 7714 13.262 6.475 16.549 0.7081 -0.5262 0.0327 - 407PII H892 7715 13.401 6.373 16.601 0.5206 -1.1118 -1.7377 - 407PII C90 7716 13.569 6.547 16.410 0.4475 0.3401 0.0617 - 407PII H901 7717 13.641 6.500 16.340 0.8218 1.0441 -0.0238 - 407PII H902 7718 13.618 6.548 16.510 -0.0627 -1.9613 0.3236 - 407PII C91 7719 13.537 6.691 16.368 -0.0388 0.2216 0.0378 - 407PII H911 7720 13.470 6.743 16.440 0.0764 0.3532 0.0496 - 407PII H912 7721 13.487 6.682 16.269 0.2555 -0.8831 -0.0096 - 407PII C92 7722 13.662 6.771 16.348 -0.2154 0.5440 0.2303 - 407PII H921 7723 13.705 6.760 16.247 -0.3892 0.3697 0.1683 - 407PII C93 7724 13.723 6.854 16.434 0.0671 0.8696 -0.2929 - 407PII C94 7725 13.680 6.863 16.578 -0.0702 0.1250 -0.2852 - 407PII H940 7726 13.629 6.957 16.609 -1.9122 -1.0088 0.1938 - 407PII H941 7727 13.769 6.856 16.644 -1.3758 0.0279 1.4902 - 407PII H942 7728 13.608 6.785 16.613 -0.5787 -0.8959 -3.5900 - 407PII C95 7729 13.855 6.913 16.396 0.4164 -0.0558 -0.4814 - 407PII H950 7730 13.885 6.908 16.289 0.3098 -3.6852 -0.3428 - 407PII H951 7731 13.853 7.022 16.420 2.6512 0.2575 -1.6127 - 407PII H952 7732 13.930 6.856 16.455 0.5029 0.0960 -0.4291 - 407PII N1 7733 13.686 7.242 19.471 -0.4951 0.2390 -0.4480 - 407PII HN1 7734 13.734 7.277 19.390 0.4153 -0.6933 -0.2992 - 407PII CA1 7735 13.662 7.322 19.587 -0.1774 -0.0428 -0.1899 - 407PII HA1 7736 13.671 7.254 19.671 -1.6340 1.3592 1.1177 - 407PII CB1 7737 13.768 7.433 19.593 0.0121 -0.2500 0.1972 - 407PII HB1 7738 13.871 7.400 19.617 0.6928 1.0082 -0.9468 - 407PII HB2 7739 13.750 7.494 19.684 -2.4793 2.3550 -2.0332 - 407PII HB3 7740 13.769 7.500 19.505 -1.0015 -0.5671 -0.0556 - 407PII C1 7741 13.520 7.369 19.593 -0.1489 0.0445 -0.0879 - 407PII O1 7742 13.464 7.364 19.702 -0.3013 0.5571 -0.1474 - 407PII CD1 7743 13.310 7.596 19.488 0.0454 0.3690 0.1088 - 407PII OE1 7744 13.220 7.631 19.568 -0.3248 -0.3391 0.0098 - 407PII OE2 7745 13.384 7.672 19.420 0.3803 -0.0541 0.0010 - 407PII N2 7746 13.464 7.403 19.475 -0.1516 0.0283 -0.0943 - 407PII HN2 7747 13.516 7.394 19.390 -0.7746 -2.2514 -0.2495 - 407PII CA2 7748 13.329 7.447 19.463 -0.0893 0.3259 0.2623 - 407PII HA2 7749 13.263 7.401 19.539 1.2563 -2.8969 -0.4958 - 407PII CB2 7750 13.270 7.411 19.325 -0.2012 0.5546 0.2466 - 407PII HB11 7751 13.263 7.302 19.305 -0.2024 0.9964 -2.1655 - 407PII HB21 7752 13.334 7.449 19.243 1.9063 1.2349 2.1799 - 407PII CG1 7753 13.133 7.473 19.302 0.0122 0.9092 -0.0163 - 407PII HG11 7754 13.065 7.439 19.383 1.7999 -4.5386 -0.8409 - 407PII HG21 7755 13.134 7.584 19.308 -0.1363 0.8305 1.3658 - 407PII C2 7756 13.080 7.469 19.163 0.0350 0.0312 -0.0028 - 407PII O2 7757 12.991 7.389 19.132 0.3259 -0.5621 0.7121 - 407PII N3 7758 13.141 7.548 19.072 -0.0525 -0.5396 -0.5642 - 407PII HN3 7759 13.222 7.597 19.104 -0.1653 0.9331 -2.5611 - 407PII CA3 7760 13.124 7.550 18.930 0.1732 -0.0416 -0.5897 - 407PII HA3 7761 13.173 7.460 18.898 -0.5115 0.3987 -2.8987 - 407PII CB3 7762 12.980 7.546 18.877 -0.2164 0.0452 0.4919 - 407PII HB13 7763 12.959 7.625 18.802 -1.7086 0.8916 1.7814 - 407PII HB23 7764 12.919 7.560 18.968 0.5245 -0.5432 1.0686 - 407PII CG2 7765 12.936 7.407 18.831 -0.0120 0.0919 0.1384 - 407PII HG12 7766 12.826 7.423 18.837 0.4956 3.3354 0.7766 - 407PII HG22 7767 12.970 7.333 18.907 -0.8739 -2.3480 -1.8295 - 407PII CD2 7768 12.997 7.374 18.695 0.6656 0.7118 0.2741 - 407PII HD12 7769 13.106 7.370 18.715 0.5042 0.7535 1.1823 - 407PII HD22 7770 12.957 7.272 18.676 -1.4811 1.5396 0.3205 - 407PII CE 7771 12.952 7.461 18.578 0.1316 -0.1733 -0.1687 - 407PII HE1 7772 12.998 7.563 18.573 -0.5784 0.1970 0.9814 - 407PII HE2 7773 12.842 7.477 18.584 0.2588 0.6080 0.1092 - 407PII NZ 7774 12.986 7.390 18.452 0.0099 -0.0297 -0.3034 - 407PII HZ1 7775 12.977 7.288 18.472 -1.0116 0.2112 0.4943 - 407PII HZ2 7776 13.083 7.407 18.421 0.0544 -1.3415 -0.8390 - 407PII HZ3 7777 12.929 7.418 18.370 -0.6894 -2.7788 -0.7730 - 407PII C4 7778 13.207 7.663 18.879 -0.4072 0.7914 0.2940 - 407PII O4 7779 13.163 7.753 18.807 -0.3436 0.4202 -0.2060 - 407PII N4 7780 13.335 7.662 18.918 -0.2352 -0.0703 -0.3172 - 407PII HN4 7781 13.378 7.599 18.982 -1.4845 2.0233 2.5723 - 407PII CA4 7782 13.438 7.734 18.849 -0.0782 0.0303 0.0218 - 407PII HA4 7783 13.417 7.721 18.744 -1.5874 0.2068 0.3019 - 407PII CB4 7784 13.576 7.668 18.871 -0.3677 -0.6029 0.0078 - 407PII HB14 7785 13.566 7.558 18.875 -0.3251 -0.6813 -2.1418 - 407PII HB24 7786 13.622 7.700 18.967 -2.7546 0.9313 0.6418 - 407PII HB34 7787 13.646 7.692 18.787 -0.3070 -0.1315 0.2002 - 407PII C5 7788 13.449 7.875 18.894 -0.7791 0.1052 -0.0390 - 407PII O5 7789 13.468 7.953 18.801 0.4050 -0.8245 -0.5778 - 407PII N5 7790 13.433 7.903 19.025 -0.4767 0.4211 -0.0713 - 407PII HN5 7791 13.434 7.824 19.085 2.6266 0.0587 -0.5669 - 407PII CA5 7792 13.438 8.030 19.091 -0.1287 -0.0663 0.8543 - 407PII HA5 7793 13.431 8.014 19.197 -2.9792 -1.5587 0.4688 - 407PII CB5 7794 13.309 8.107 19.055 0.2322 0.1741 0.0810 - 407PII HB15 7795 13.309 8.202 19.112 -0.1367 1.5210 -2.1552 - 407PII HB25 7796 13.221 8.044 19.079 -0.0335 0.8746 0.9296 - 407PII HB35 7797 13.298 8.132 18.947 0.4026 -4.6669 -1.0533 - 407PII C6 7798 13.562 8.115 19.068 -0.2083 -0.0614 0.4108 - 407PII OT1 7799 13.671 8.057 19.092 -0.0791 -0.0686 -0.2253 - 407PII OT2 7800 13.553 8.235 19.030 -0.1540 -0.4938 -0.9801 - 408PII C13 7801 14.509 6.202 13.224 -0.1760 -0.4829 -0.3853 - 408PII H13 7802 14.436 6.118 13.232 -3.1854 1.5445 -5.5890 - 408PII O13 7803 14.476 6.315 13.300 0.1165 -0.2432 -0.6116 - 408PII HO13 7804 14.535 6.370 13.352 -3.0274 0.6574 2.0821 - 408PII C14 7805 14.526 6.227 13.079 1.7136 1.2789 0.1315 - 408PII H14 7806 14.616 6.280 13.042 2.9938 -0.8620 0.1462 - 408PII O14 7807 14.422 6.304 13.022 0.5697 0.2583 0.8164 - 408PII HO14 7808 14.394 6.357 13.097 -3.9221 -1.2140 0.1600 - 408PII C16 7809 14.564 6.086 12.865 -0.1004 -0.3476 0.8096 - 408PII H161 7810 14.476 6.108 12.801 -2.9945 0.0396 4.8777 - 408PII H162 7811 14.568 5.978 12.839 1.1464 -0.1524 0.2132 - 408PII O16 7812 14.670 6.177 12.835 0.0019 -0.6829 0.1214 - 408PII HO16 7813 14.757 6.150 12.865 2.6576 9.6069 1.9715 - 408PII C12 7814 14.630 6.134 13.275 0.5126 0.7961 -0.3156 - 408PII H12 7815 14.699 6.208 13.230 0.8115 -1.5358 -3.7450 - 408PII N17 7816 14.650 6.135 13.417 -0.4810 0.5596 -0.1756 - 408PII H17 7817 14.723 6.196 13.447 -1.6359 1.2833 1.1035 - 408PII C18 7818 14.563 6.089 13.509 0.8972 -1.1310 0.2894 - 408PII O18 7819 14.463 6.026 13.476 -0.2740 0.9859 -0.2765 - 408PII C19 7820 14.608 6.121 13.651 -0.9389 -0.6019 0.7397 - 408PII H191 7821 14.554 6.038 13.702 -1.6275 1.9435 4.1655 - 408PII H192 7822 14.598 6.223 13.694 -2.7791 -0.8745 0.9797 - 408PII H193 7823 14.703 6.076 13.686 1.2716 0.4491 -3.7619 - 408PII C11 7824 14.646 6.004 13.206 -0.5010 0.6521 -0.3033 - 408PII H11 7825 14.552 5.949 13.228 -0.4211 2.4226 4.6828 - 408PII O15 7826 14.655 6.028 13.066 -0.3470 1.6063 -0.1176 - 408PII C15 7827 14.540 6.093 13.012 -1.1870 0.7259 0.5878 - 408PII H15 7828 14.484 6.002 13.041 10.1745 -6.8774 -0.5896 - 408PII O24 7829 14.764 5.944 13.251 -0.8262 0.0574 -0.2212 - 408PII C24 7830 14.760 5.821 13.321 0.8820 0.3801 0.4283 - 408PII H24 7831 14.667 5.831 13.380 1.3002 3.5875 0.6010 - 408PII C26 7832 14.874 5.699 13.516 -0.8464 -1.0906 1.2068 - 408PII H261 7833 14.846 5.595 13.488 6.8788 -2.3591 -2.1601 - 408PII H262 7834 14.983 5.694 13.540 -1.2856 -0.7726 3.2049 - 408PII O26 7835 14.787 5.754 13.613 -0.2939 0.2104 0.9704 - 408PII HO26 7836 14.818 5.747 13.704 0.8555 1.1668 0.6554 - 408PII C22 7837 14.847 5.678 13.155 0.8423 -0.6576 0.7351 - 408PII H22 7838 14.840 5.589 13.089 0.2477 -0.3260 0.3541 - 408PII N27 7839 14.870 5.784 13.062 -0.8443 -1.0107 -0.0727 - 408PII H27 7840 14.946 5.824 13.112 0.8333 -5.5207 1.0130 - 408PII C28 7841 14.826 5.780 12.935 -0.5154 0.0178 -0.2230 - 408PII O28 7842 14.744 5.697 12.896 -0.8152 0.1739 0.0824 - 408PII C29 7843 14.902 5.871 12.841 0.3720 -0.3092 0.1704 - 408PII H291 7844 14.978 5.800 12.801 -1.7508 -0.0414 -4.4249 - 408PII H292 7845 14.963 5.949 12.892 -3.0467 2.8747 -0.6056 - 408PII H293 7846 14.851 5.901 12.747 3.9539 4.4042 -0.3785 - 408PII C23 7847 14.730 5.700 13.243 0.0568 1.3844 -0.8070 - 408PII H23 7848 14.640 5.731 13.185 0.6612 -4.2142 -4.8918 - 408PII O23 7849 14.691 5.582 13.311 0.6960 1.8271 0.3109 - 408PII C31 7850 14.569 5.577 13.384 0.5108 0.3659 -0.0804 - 408PII H31 7851 14.577 5.646 13.471 1.4098 -1.1720 1.0392 - 408PII C32 7852 14.569 5.446 13.463 -0.3386 0.5769 0.2868 - 408PII H321 7853 14.504 5.457 13.552 0.4341 -1.1899 1.0714 - 408PII H322 7854 14.535 5.355 13.409 -2.3878 0.6784 1.4120 - 408PII H323 7855 14.671 5.417 13.497 -1.0019 -0.0713 1.7084 - 408PII C 7856 14.451 5.609 13.298 0.1616 0.2147 0.3320 - 408PII O33 7857 14.386 5.712 13.318 0.2153 0.5377 -1.1031 - 408PII C25 7858 14.881 5.804 13.409 0.1258 -1.2192 1.1352 - 408PII H25 7859 14.899 5.902 13.458 -3.7676 1.1490 -2.1005 - 408PII O25 7860 14.988 5.774 13.320 -1.8260 1.3942 -2.0942 - 408PII C21 7861 14.965 5.657 13.242 0.3373 -1.2843 1.2922 - 408PII H21 7862 14.932 5.574 13.308 -2.0968 -0.3485 1.2702 - 408PII O41 7863 15.075 5.624 13.157 -0.3089 0.2651 -0.1685 - 408PII O42 7864 15.332 5.583 13.121 -0.4441 0.1739 -0.1760 - 408PII O43 7865 15.244 5.813 13.212 0.9317 -0.2167 -0.0316 - 408PII P44 7866 15.231 5.663 13.201 -0.3375 -0.1368 0.2804 - 408PII O45 7867 15.234 5.600 13.356 0.2655 -0.0873 0.2958 - 408PII O46 7868 15.448 5.481 13.422 -0.2606 -0.4519 -0.8599 - 408PII O47 7869 15.446 5.739 13.430 0.0081 -0.0380 -0.4847 - 408PII P48 7870 15.372 5.608 13.450 0.4610 -0.2150 0.0226 - 408PII O49 7871 15.313 5.608 13.604 -0.6261 -0.9943 -0.3975 - 408PII C51 7872 15.388 5.547 13.709 0.1308 -0.2177 -0.4887 - 408PII H511 7873 15.337 5.576 13.803 1.9291 2.1706 -0.2420 - 408PII H512 7874 15.489 5.590 13.727 -0.0349 1.8633 -4.3294 - 408PII C52 7875 15.403 5.397 13.707 0.0408 -0.2331 0.0536 - 408PII H521 7876 15.410 5.346 13.610 1.9686 -1.7789 1.0075 - 408PII C53 7877 15.383 5.314 13.810 0.1967 0.1582 0.4011 - 408PII C530 7878 15.401 5.167 13.784 0.6851 0.2923 -0.0408 - 408PII H530 7879 15.321 5.105 13.831 0.1891 1.5646 0.8135 - 408PII H531 7880 15.397 5.145 13.676 -0.3343 3.6134 -0.6844 - 408PII H532 7881 15.504 5.140 13.817 1.8427 0.6235 -3.3711 - 408PII C54 7882 15.344 5.345 13.952 -0.6806 0.2103 0.1485 - 408PII H541 7883 15.255 5.412 13.957 -0.1041 1.0081 -0.1796 - 408PII H542 7884 15.304 5.251 13.995 -0.5384 -1.2065 -2.7771 - 408PII C55 7885 15.446 5.408 14.048 0.0773 -0.2905 -0.3171 - 408PII H551 7886 15.500 5.487 13.991 1.9349 -0.0498 1.7832 - 408PII H552 7887 15.385 5.448 14.132 0.9717 1.8271 -0.6507 - 408PII C56 7888 15.552 5.315 14.100 0.3936 -0.0508 -0.5284 - 408PII H561 7889 15.614 5.271 14.021 -0.9963 0.6575 -2.0460 - 408PII C57 7890 15.572 5.270 14.224 0.3415 0.7450 -0.2313 - 408PII C570 7891 15.692 5.182 14.250 -0.2975 0.0746 0.4628 - 408PII H570 7892 15.656 5.091 14.302 -0.5754 -1.2321 -1.9913 - 408PII H571 7893 15.764 5.223 14.324 -0.5792 -0.2114 0.8954 - 408PII H572 7894 15.737 5.145 14.155 -0.6019 -0.6669 0.6100 - 408PII C58 7895 15.488 5.302 14.344 0.1573 0.2840 -0.2411 - 408PII H581 7896 15.497 5.212 14.408 1.1318 1.1186 0.7845 - 408PII H582 7897 15.381 5.302 14.315 0.5866 4.4075 -1.8988 - 408PII C59 7898 15.516 5.428 14.427 -0.2943 0.4131 -0.2624 - 408PII H591 7899 15.623 5.418 14.453 -0.7519 -0.0939 1.3873 - 408PII H592 7900 15.511 5.515 14.358 -1.4342 2.1055 1.9492 - 408PII C60 7901 15.442 5.434 14.557 0.4528 0.2368 0.1738 - 408PII H601 7902 15.419 5.331 14.591 2.5905 -0.0152 0.8237 - 408PII C61 7903 15.379 5.536 14.617 0.0235 0.1030 -0.0453 - 408PII C610 7904 15.320 5.508 14.752 -0.1476 0.3012 -0.0753 - 408PII H610 7905 15.214 5.541 14.754 -0.6150 -1.2058 0.2881 - 408PII H611 7906 15.327 5.400 14.774 -0.9743 0.1963 -0.3500 - 408PII H612 7907 15.371 5.554 14.840 -0.4082 0.0757 0.1938 - 408PII C62 7908 15.390 5.679 14.572 -0.2438 0.1396 0.0256 - 408PII H621 7909 15.293 5.720 14.536 0.2059 2.0870 1.0303 - 408PII H622 7910 15.465 5.678 14.490 0.8104 0.8307 0.9623 - 408PII C63 7911 15.452 5.772 14.676 -0.9284 -0.0662 0.6178 - 408PII H631 7912 15.557 5.737 14.688 -0.5340 1.0057 0.3360 - 408PII H632 7913 15.406 5.755 14.776 -2.9434 -1.4526 -0.5377 - 408PII C64 7914 15.441 5.918 14.640 0.4434 -0.3203 -0.8338 - 408PII H641 7915 15.343 5.951 14.603 0.8859 0.4715 -1.3111 - 408PII C65 7916 15.537 6.011 14.628 -0.1770 0.3706 -0.4132 - 408PII C650 7917 15.505 6.152 14.588 -0.4253 0.2029 -0.8120 - 408PII H650 7918 15.397 6.175 14.575 -0.5467 0.4032 0.4930 - 408PII H651 7919 15.559 6.176 14.494 1.5023 -3.0593 -0.5258 - 408PII H652 7920 15.535 6.219 14.672 1.2724 -0.8631 -0.5582 - 408PII C66 7921 15.684 5.989 14.648 -0.1475 0.6479 -0.2713 - 408PII H661 7922 15.731 6.052 14.568 -1.3255 -1.3018 -2.4937 - 408PII H662 7923 15.707 5.882 14.632 -3.1722 -0.1046 0.5138 - 408PII C67 7924 15.752 6.015 14.782 0.8438 0.5095 -0.7500 - 408PII H671 7925 15.851 5.965 14.780 -0.3737 -1.9061 -0.7210 - 408PII H672 7926 15.701 5.964 14.866 1.2584 0.4398 -0.5317 - 408PII C68 7927 15.776 6.159 14.820 0.3458 0.4376 -0.1340 - 408PII H681 7928 15.854 6.204 14.757 1.2258 -2.4623 -1.1357 - 408PII C69 7929 15.713 6.243 14.902 -0.0483 0.1406 -0.1407 - 408PII C690 7930 15.776 6.380 14.905 0.6667 -0.1807 -0.4737 - 408PII H690 7931 15.857 6.384 14.829 0.5651 -0.7876 -0.6106 - 408PII H691 7932 15.813 6.400 15.008 0.5505 0.5883 -0.5790 - 408PII H692 7933 15.699 6.455 14.879 2.2959 1.2736 -1.0997 - 408PII C70 7934 15.591 6.221 14.987 -0.2042 0.5064 -0.2703 - 408PII H701 7935 15.540 6.123 14.976 2.2544 -0.7596 -0.4900 - 408PII H702 7936 15.514 6.289 14.944 -0.6057 0.6334 0.6570 - 408PII C71 7937 15.588 6.260 15.135 0.0659 -0.0617 -0.1050 - 408PII H711 7938 15.481 6.263 15.165 -0.0680 -0.6059 -0.5221 - 408PII H712 7939 15.633 6.362 15.133 0.4497 -0.2393 -0.2199 - 408PII C72 7940 15.664 6.176 15.233 0.2588 -0.2809 -0.4581 - 408PII H721 7941 15.682 6.072 15.204 -0.2069 -1.2452 2.6462 - 408PII C73 7942 15.711 6.221 15.351 -0.4489 -0.1498 -0.2049 - 408PII C730 7943 15.697 6.368 15.377 -0.2694 -0.1257 -0.2651 - 408PII H730 7944 15.691 6.375 15.488 0.7243 -1.7792 -0.1114 - 408PII H731 7945 15.787 6.429 15.351 0.2123 -1.0734 -0.8224 - 408PII H732 7946 15.605 6.411 15.332 0.2608 -1.7180 -2.8505 - 408PII C74 7947 15.791 6.156 15.460 -0.2532 0.4502 -0.0011 - 408PII H741 7948 15.718 6.155 15.544 0.5325 1.7609 0.7033 - 408PII H742 7949 15.877 6.218 15.496 -1.2387 0.3232 2.6331 - 408PII C75 7950 15.842 6.013 15.444 -0.3484 0.3854 0.2829 - 408PII H751 7951 15.930 6.009 15.376 -0.7182 3.3428 -0.3994 - 408PII H752 7952 15.769 5.950 15.387 -0.9612 -0.8639 2.4275 - 408PII C76 7953 15.885 5.948 15.572 0.2881 0.4260 0.0908 - 408PII H761 7954 15.994 5.936 15.574 0.2101 -0.9223 -2.6205 - 408PII C77 7955 15.808 5.908 15.674 0.2228 0.4535 0.0406 - 408PII C770 7956 15.883 5.874 15.799 0.1376 0.0349 -0.0173 - 408PII H770 7957 15.829 5.924 15.882 0.9222 2.5195 -1.0261 - 408PII H771 7958 15.987 5.913 15.806 1.4135 -2.8230 -2.6650 - 408PII H772 7959 15.886 5.763 15.813 -0.4297 0.0462 0.2393 - 408PII C78 7960 15.658 5.911 15.675 0.1913 -0.5971 -0.4155 - 408PII H781 7961 15.611 5.968 15.592 0.3758 -0.8962 -0.7230 - 408PII H782 7962 15.624 5.961 15.768 0.1822 -0.4880 -0.4771 - 408PII C79 7963 15.606 5.767 15.670 -0.5711 -0.3186 -0.5411 - 408PII H791 7964 15.648 5.713 15.583 -0.5919 -1.1307 -0.0357 - 408PII H792 7965 15.641 5.722 15.765 0.8869 1.5890 -0.1699 - 408PII C80 7966 15.456 5.760 15.667 -0.6096 0.0734 -0.1191 - 408PII H801 7967 15.403 5.815 15.589 -0.6543 0.7867 0.4120 - 408PII C81 7968 15.380 5.704 15.762 -0.1944 -0.4022 -0.0738 - 408PII C810 7969 15.424 5.634 15.888 -0.3961 0.1236 0.2880 - 408PII H810 7970 15.532 5.609 15.885 -0.5795 -0.7676 1.0081 - 408PII H811 7971 15.423 5.697 15.979 -0.0861 1.1550 -0.4210 - 408PII H812 7972 15.361 5.543 15.892 -1.0901 0.6904 2.3425 - 408PII C82 7973 15.231 5.712 15.743 -0.1804 -0.0987 -0.1409 - 408PII H821 7974 15.179 5.656 15.823 0.3270 1.8869 1.6069 - 408PII H822 7975 15.190 5.814 15.762 -1.5901 -0.7137 0.1063 - 408PII C83 7976 15.182 5.658 15.609 -0.1778 -0.2365 -0.0756 - 408PII H831 7977 15.269 5.642 15.540 -1.3335 -2.3245 -1.0613 - 408PII H832 7978 15.146 5.554 15.617 -0.9981 0.0205 -0.4565 - 408PII C84 7979 15.078 5.740 15.539 -0.0987 -0.1127 -0.0625 - 408PII H841 7980 15.104 5.768 15.436 1.6131 0.6016 0.5760 - 408PII C85 7981 14.958 5.773 15.590 0.0562 -0.2554 0.3796 - 408PII C850 7982 14.904 5.730 15.724 0.1530 -0.4640 0.3554 - 408PII H850 7983 14.899 5.820 15.789 2.4347 -0.3915 0.4536 - 408PII H851 7984 14.968 5.657 15.779 -0.1146 -1.6132 -0.8617 - 408PII H852 7985 14.805 5.683 15.706 0.1023 -0.2262 0.0140 - 408PII C86 7986 14.875 5.861 15.502 0.1380 -0.1316 0.4227 - 408PII H861 7987 14.902 5.967 15.524 1.0704 -0.1932 -0.4013 - 408PII H862 7988 14.907 5.866 15.395 -1.0111 0.8949 0.1225 - 408PII C87 7989 14.724 5.839 15.500 0.1358 -0.0693 -0.0314 - 408PII H871 7990 14.706 5.729 15.501 -0.1706 0.0052 1.5130 - 408PII H872 7991 14.677 5.876 15.406 -0.0411 0.7876 0.3955 - 408PII C88 7992 14.658 5.916 15.611 -0.1067 -0.1779 -0.1025 - 408PII H881 7993 14.724 5.932 15.698 -0.4697 -0.2423 0.1888 - 408PII C89 7994 14.539 5.977 15.612 -0.1276 -0.1980 -0.3128 - 408PII C890 7995 14.447 5.971 15.494 0.2394 -0.5991 -0.5752 - 408PII H890 7996 14.348 5.975 15.544 0.8121 0.6041 0.4680 - 408PII H891 7997 14.459 5.887 15.422 -0.2406 -0.1218 -1.2179 - 408PII H892 7998 14.464 6.058 15.426 2.0637 -1.6321 -1.4493 - 408PII C90 7999 14.493 6.038 15.742 0.1515 -0.5428 -0.0562 - 408PII H901 8000 14.557 6.002 15.826 1.3586 1.0320 -0.2972 - 408PII H902 8001 14.394 5.994 15.765 0.3044 -1.3639 -0.9774 - 408PII C91 8002 14.477 6.189 15.758 0.4080 -0.5382 0.2209 - 408PII H911 8003 14.450 6.209 15.864 1.1707 -2.1035 0.6942 - 408PII H912 8004 14.578 6.233 15.748 0.0791 -0.0770 -1.0881 - 408PII C92 8005 14.376 6.246 15.662 0.5541 -0.2724 0.2326 - 408PII H921 8006 14.415 6.256 15.560 2.9300 -2.3046 0.9468 - 408PII C93 8007 14.255 6.297 15.690 0.7994 0.6015 -0.2935 - 408PII C94 8008 14.195 6.310 15.827 0.1003 -0.7201 -0.4664 - 408PII H940 8009 14.247 6.248 15.903 1.2321 1.1026 0.2577 - 408PII H941 8010 14.089 6.277 15.821 -0.3653 0.8434 -1.1014 - 408PII H942 8011 14.197 6.413 15.869 -1.7789 -1.5897 1.8206 - 408PII C95 8012 14.179 6.359 15.576 -0.4037 -0.0851 0.1283 - 408PII H950 8013 14.076 6.317 15.577 -0.1689 -0.6180 1.2750 - 408PII H951 8014 14.159 6.468 15.587 1.0719 -0.0350 2.3637 - 408PII H952 8015 14.221 6.337 15.475 1.1566 -1.8430 1.1477 - 408PII N1 8016 14.425 5.521 13.199 -0.0687 0.7905 -0.1146 - 408PII HN1 8017 14.467 5.435 13.172 0.3419 0.8839 0.2184 - 408PII CA1 8018 14.348 5.561 13.085 -0.2616 -0.1031 -0.2941 - 408PII HA1 8019 14.249 5.600 13.099 -0.0226 1.7251 -3.6793 - 408PII CB1 8020 14.426 5.667 13.006 0.6140 -0.1308 0.5383 - 408PII HB1 8021 14.374 5.675 12.908 2.4732 3.3372 -0.2114 - 408PII HB2 8022 14.418 5.762 13.064 -1.1414 1.9622 -3.1097 - 408PII HB3 8023 14.529 5.629 12.988 -1.0919 -4.9561 0.8395 - 408PII C1 8024 14.328 5.428 13.021 0.0022 -0.4208 0.2907 - 408PII O1 8025 14.264 5.336 13.072 -0.5111 -0.2512 -0.0663 - 408PII CD1 8026 14.300 5.285 12.714 -0.1122 0.5516 -0.0379 - 408PII OE1 8027 14.211 5.372 12.699 -0.2146 0.3566 -0.5793 - 408PII OE2 8028 14.294 5.185 12.637 -1.0073 0.5748 -0.0031 - 408PII N2 8029 14.379 5.419 12.896 -0.0795 0.3914 0.2031 - 408PII HN2 8030 14.390 5.510 12.856 -0.5490 -0.0938 -1.0000 - 408PII CA2 8031 14.409 5.303 12.819 -0.2974 0.3374 0.1932 - 408PII HA2 8032 14.402 5.209 12.877 -0.8099 0.2289 -0.0514 - 408PII CB2 8033 14.550 5.317 12.758 -0.4669 -0.0034 -0.2791 - 408PII HB11 8034 14.612 5.353 12.842 -0.4906 -2.4523 0.7957 - 408PII HB21 8035 14.557 5.417 12.710 0.3900 1.5655 3.1077 - 408PII CG1 8036 14.611 5.195 12.688 -0.3690 -0.5929 0.8197 - 408PII HG11 8037 14.708 5.187 12.741 -0.0134 3.9426 0.8334 - 408PII HG21 8038 14.557 5.101 12.713 -0.2436 -1.3984 -1.9234 - 408PII C2 8039 14.636 5.217 12.543 0.1678 -0.2902 0.9447 - 408PII O2 8040 14.751 5.229 12.501 -0.2600 -0.1206 -0.1742 - 408PII N3 8041 14.532 5.234 12.459 1.0487 -0.2622 -0.1301 - 408PII HN3 8042 14.437 5.222 12.488 1.3769 -0.9059 0.7166 - 408PII CA3 8043 14.545 5.268 12.321 0.0010 0.4876 -0.0471 - 408PII HA3 8044 14.584 5.368 12.333 0.2723 0.4444 -0.6349 - 408PII CB3 8045 14.406 5.277 12.257 -0.0489 -0.1689 -0.0307 - 408PII HB13 8046 14.404 5.296 12.147 -5.3955 -1.0215 -0.1129 - 408PII HB23 8047 14.363 5.369 12.303 0.7436 1.6296 -2.8398 - 408PII CG2 8048 14.307 5.162 12.273 0.3672 -0.4988 0.2358 - 408PII HG12 8049 14.339 5.093 12.354 1.7621 0.2163 0.2911 - 408PII HG22 8050 14.291 5.111 12.176 1.1513 -1.7720 0.7617 - 408PII CD2 8051 14.167 5.218 12.303 0.3085 -0.3865 -0.2969 - 408PII HD12 8052 14.136 5.302 12.237 -0.7945 0.9557 1.9306 - 408PII HD22 8053 14.173 5.267 12.403 -1.0468 -2.4638 0.7872 - 408PII CE 8054 14.065 5.105 12.311 0.0496 -0.1072 0.4776 - 408PII HE1 8055 14.040 5.057 12.213 0.7224 -3.4804 1.9466 - 408PII HE2 8056 14.115 5.029 12.375 -0.5078 -0.7955 0.1036 - 408PII NZ 8057 13.944 5.149 12.383 0.0807 0.1736 0.3435 - 408PII HZ1 8058 13.898 5.061 12.413 -1.4691 1.0319 0.5001 - 408PII HZ2 8059 13.878 5.202 12.323 -0.6662 -2.0576 -0.8027 - 408PII HZ3 8060 13.972 5.213 12.461 2.2087 0.5150 -0.6946 - 408PII C4 8061 14.640 5.214 12.219 -0.3791 0.0789 -0.1863 - 408PII O4 8062 14.709 5.298 12.163 -0.0928 0.3536 0.5754 - 408PII N4 8063 14.663 5.083 12.203 -0.5955 0.1774 -1.2465 - 408PII HN4 8064 14.741 5.054 12.147 0.9939 0.5792 0.7185 - 408PII CA4 8065 14.581 4.976 12.249 0.0783 0.1438 -0.1396 - 408PII HA4 8066 14.502 5.014 12.313 0.0500 0.6817 -0.4928 - 408PII CB4 8067 14.679 4.882 12.321 -0.0369 0.5382 0.5437 - 408PII HB14 8068 14.774 4.876 12.263 1.5472 2.4048 2.9267 - 408PII HB24 8069 14.635 4.787 12.358 -1.0813 0.5583 -0.6308 - 408PII HB34 8070 14.719 4.940 12.407 -0.8936 3.4315 -1.0021 - 408PII C5 8071 14.510 4.901 12.142 -0.2626 0.0133 0.1771 - 408PII O5 8072 14.394 4.864 12.155 -0.0573 -0.5673 0.4014 - 408PII N5 8073 14.578 4.890 12.026 -0.1778 0.2760 0.1959 - 408PII HN5 8074 14.665 4.939 12.018 0.9800 -1.5178 1.6340 - 408PII CA5 8075 14.527 4.820 11.912 0.3427 0.4889 -0.1597 - 408PII HA5 8076 14.463 4.736 11.935 -0.9079 0.8535 -2.2817 - 408PII CB5 8077 14.650 4.755 11.846 0.0747 -0.0484 -0.1208 - 408PII HB15 8078 14.716 4.840 11.821 0.3094 -0.1916 0.0112 - 408PII HB25 8079 14.697 4.673 11.905 2.4228 0.5798 -1.1045 - 408PII HB35 8080 14.618 4.710 11.750 -0.5603 -2.8743 1.3927 - 408PII C6 8081 14.441 4.904 11.819 0.3881 0.1483 -0.5171 - 408PII OT1 8082 14.350 4.856 11.746 -0.0060 -0.2923 0.2729 - 408PII OT2 8083 14.457 5.029 11.823 -0.9414 0.3142 -0.2704 - 409PII C13 8084 0.914 12.202 18.683 -0.6503 0.8389 -2.0275 - 409PII H13 8085 0.814 12.157 18.667 -1.2524 1.7819 -0.9305 - 409PII O13 8086 1.003 12.098 18.649 -0.4670 0.1247 0.5907 - 409PII HO13 8087 0.966 12.045 18.577 -0.9331 -0.1697 1.0439 - 409PII C14 8088 0.938 12.246 18.823 -0.0758 -2.1076 -1.1766 - 409PII H14 8089 1.039 12.283 18.850 -0.9372 0.2308 -1.0839 - 409PII O14 8090 0.916 12.139 18.912 -0.8131 -0.7591 0.2771 - 409PII HO14 8091 0.984 12.072 18.905 -0.3212 -0.5008 2.7875 - 409PII C16 8092 0.869 12.402 19.007 0.1472 -0.4113 0.4553 - 409PII H161 8093 0.956 12.471 19.005 -2.7676 3.2881 0.9858 - 409PII H162 8094 0.893 12.314 19.070 1.5832 0.2900 0.8691 - 409PII O16 8095 0.762 12.479 19.059 0.2904 0.1432 -0.0878 - 409PII HO16 8096 0.735 12.558 19.011 0.1950 -0.8167 -1.6318 - 409PII C12 8097 0.938 12.324 18.602 2.7387 1.7463 0.3255 - 409PII H12 8098 1.041 12.362 18.620 2.8134 0.8078 1.9745 - 409PII N17 8099 0.927 12.293 18.463 0.8971 0.4152 0.7625 - 409PII H17 8100 0.834 12.293 18.427 0.5993 -2.0122 1.5350 - 409PII C18 8101 1.021 12.284 18.367 -0.5711 0.2162 -0.6647 - 409PII O18 8102 1.142 12.307 18.375 -0.4641 -0.4747 -0.3156 - 409PII C19 8103 0.974 12.216 18.240 -0.2404 -0.7104 -0.3020 - 409PII H191 8104 0.984 12.292 18.159 -0.4168 2.0929 2.2861 - 409PII H192 8105 0.871 12.174 18.241 -1.1511 1.4869 -0.7079 - 409PII H193 8106 1.040 12.128 18.228 2.2624 1.2036 -0.5332 - 409PII C11 8107 0.840 12.427 18.641 -0.9964 -1.1296 -1.3952 - 409PII H11 8108 0.737 12.386 18.631 -1.7209 0.5332 -0.8032 - 409PII O15 8109 0.868 12.462 18.776 -1.2707 0.2331 -1.6864 - 409PII C15 8110 0.845 12.355 18.867 3.2460 0.3864 -0.3649 - 409PII H15 8111 0.741 12.316 18.862 1.7873 3.9592 1.4049 - 409PII O24 8112 0.859 12.536 18.556 -0.2893 0.3596 0.6771 - 409PII C24 8113 0.761 12.634 18.587 -0.6354 0.0587 0.5701 - 409PII H24 8114 0.683 12.592 18.653 1.3473 -1.0616 2.2185 - 409PII C26 8115 0.560 12.732 18.445 0.5471 -0.2037 0.5671 - 409PII H261 8116 0.557 12.831 18.494 2.5540 0.8441 -1.3881 - 409PII H262 8117 0.530 12.764 18.343 -0.2006 0.1778 0.9242 - 409PII O26 8118 0.449 12.651 18.480 0.0511 0.1830 -0.1199 - 409PII HO26 8119 0.469 12.569 18.435 -1.3236 -0.8013 1.0564 - 409PII C22 8120 0.909 12.804 18.551 -0.2988 0.7881 1.0310 - 409PII H22 8121 0.930 12.909 18.581 0.5872 1.0784 -0.5921 - 409PII N27 8122 1.043 12.755 18.553 -0.5105 0.1806 0.1855 - 409PII H27 8123 1.071 12.770 18.647 -2.7416 -3.0650 1.3957 - 409PII C28 8124 1.112 12.675 18.470 -0.2625 0.6029 -0.0119 - 409PII O28 8125 1.214 12.626 18.519 -0.2185 0.5343 -0.1809 - 409PII C29 8126 1.069 12.639 18.328 -0.4388 0.4724 0.0798 - 409PII H291 8127 1.073 12.729 18.264 -1.5534 1.2895 1.1453 - 409PII H292 8128 0.966 12.598 18.333 -0.2822 0.1702 0.9885 - 409PII H293 8129 1.141 12.563 18.291 0.9494 1.2265 1.2261 - 409PII C23 8130 0.816 12.754 18.654 0.7456 -0.8977 1.1479 - 409PII H23 8131 0.868 12.727 18.748 -2.4517 -0.1073 3.1616 - 409PII O23 8132 0.707 12.842 18.673 0.5310 -0.8491 -0.3338 - 409PII C31 8133 0.677 12.883 18.806 0.3708 -0.3662 -0.5159 - 409PII H31 8134 0.605 12.965 18.788 0.7375 0.0964 0.1296 - 409PII C32 8135 0.800 12.952 18.869 0.1713 -0.2929 -0.1949 - 409PII H321 8136 0.835 13.015 18.784 -1.1074 -0.9860 -1.2491 - 409PII H322 8137 0.871 12.875 18.904 -1.7636 -2.8731 -1.9033 - 409PII H323 8138 0.747 13.002 18.953 -1.7841 1.6377 -2.5400 - 409PII C 8139 0.612 12.777 18.888 -0.2800 0.1833 -0.3416 - 409PII O33 8140 0.641 12.659 18.868 0.0472 0.1602 0.2588 - 409PII C25 8141 0.692 12.663 18.457 0.5824 -0.2628 -0.1645 - 409PII H25 8142 0.666 12.573 18.397 -0.9847 -0.5830 0.9976 - 409PII O25 8143 0.785 12.722 18.367 -0.1451 0.0366 -0.7120 - 409PII C21 8144 0.834 12.841 18.428 0.9513 -0.6981 -0.1897 - 409PII H21 8145 0.750 12.904 18.463 1.4543 -0.1746 0.0792 - 409PII O41 8146 0.918 12.913 18.338 0.2851 0.5291 0.1872 - 409PII O42 8147 0.729 13.049 18.219 0.6024 0.1286 0.0961 - 409PII O43 8148 0.841 12.842 18.102 0.2163 0.0060 -0.1536 - 409PII P44 8149 0.850 12.962 18.193 0.4223 -0.0590 -0.0825 - 409PII O45 8150 0.974 13.057 18.131 0.3109 0.2159 0.1369 - 409PII O46 8151 0.813 13.193 17.969 -0.4795 0.6747 0.9203 - 409PII O47 8152 0.960 13.319 18.141 0.1876 0.5679 -0.5098 - 409PII P48 8153 0.940 13.200 18.051 0.0837 0.1327 0.0921 - 409PII O49 8154 1.071 13.195 17.950 0.1979 -0.0276 0.2393 - 409PII C51 8155 1.085 13.287 17.841 -0.7987 0.1730 0.2771 - 409PII H511 8156 1.040 13.387 17.861 -1.7906 -0.1680 -0.2839 - 409PII H512 8157 1.193 13.308 17.825 -0.3970 -2.4393 -0.5142 - 409PII C52 8158 1.015 13.226 17.723 -0.2210 0.3495 -0.1753 - 409PII H521 8159 0.932 13.159 17.749 -0.2892 -0.3111 -2.1189 - 409PII C53 8160 1.025 13.254 17.593 -0.0748 0.0787 -0.2093 - 409PII C530 8161 0.946 13.191 17.481 0.1983 0.2622 -0.4981 - 409PII H530 8162 1.017 13.155 17.403 1.3359 -0.2917 0.7520 - 409PII H531 8163 0.880 13.258 17.424 -0.4685 -0.9613 -1.1734 - 409PII H532 8164 0.886 13.103 17.513 -0.7903 1.0898 -0.0910 - 409PII C54 8165 1.113 13.370 17.558 0.1056 0.1326 0.4159 - 409PII H541 8166 1.060 13.412 17.470 0.6669 -2.2309 -1.0597 - 409PII H542 8167 1.117 13.438 17.645 -0.0304 0.8690 -0.1487 - 409PII C55 8168 1.255 13.342 17.506 -0.2726 0.3989 -0.7762 - 409PII H551 8169 1.245 13.277 17.417 -1.3127 -2.7818 1.6448 - 409PII H552 8170 1.312 13.287 17.585 -0.9425 -1.1554 -1.3817 - 409PII C56 8171 1.340 13.461 17.470 0.7653 0.0785 0.6246 - 409PII H561 8172 1.303 13.558 17.506 0.4876 -0.6959 2.4718 - 409PII C57 8173 1.443 13.459 17.385 0.0223 -0.1079 -0.2714 - 409PII C570 8174 1.527 13.581 17.364 0.2503 -0.1086 0.5889 - 409PII H570 8175 1.538 13.602 17.255 -0.3064 -4.2274 -0.2754 - 409PII H571 8176 1.499 13.666 17.429 -0.4801 1.1826 -1.3837 - 409PII H572 8177 1.630 13.552 17.396 0.6067 1.7655 1.1734 - 409PII C58 8178 1.500 13.335 17.321 0.9351 0.2196 -0.0879 - 409PII H581 8179 1.610 13.346 17.329 1.0415 -0.0310 -1.2653 - 409PII H582 8180 1.451 13.247 17.368 -0.4255 1.8154 1.5016 - 409PII C59 8181 1.478 13.322 17.170 -0.0247 -0.5510 0.1087 - 409PII H591 8182 1.495 13.421 17.124 -1.1210 -1.0283 -1.2997 - 409PII H592 8183 1.372 13.301 17.148 0.1427 -2.6572 1.3057 - 409PII C60 8184 1.570 13.222 17.105 0.4319 -0.0287 -0.0285 - 409PII H601 8185 1.552 13.123 17.148 1.0032 -0.4433 -0.7601 - 409PII C61 8186 1.665 13.233 17.011 0.4693 0.2221 0.0463 - 409PII C610 8187 1.744 13.108 16.985 -0.1003 -0.0333 -0.4738 - 409PII H610 8188 1.740 13.075 16.878 1.7585 -2.3128 0.1460 - 409PII H611 8189 1.852 13.127 17.001 -0.4611 1.4456 0.2158 - 409PII H612 8190 1.717 13.022 17.049 -0.5760 -0.0042 -0.6321 - 409PII C62 8191 1.708 13.354 16.933 0.2604 0.3917 0.1783 - 409PII H621 8192 1.694 13.440 17.003 -0.6298 0.6138 -0.2629 - 409PII H622 8193 1.815 13.351 16.906 0.0798 2.9994 -0.8817 - 409PII C63 8194 1.629 13.390 16.807 0.6372 0.4391 -0.0376 - 409PII H631 8195 1.671 13.486 16.772 -2.1940 1.5887 -0.2645 - 409PII H632 8196 1.522 13.407 16.834 -0.3332 -3.1045 -1.4888 - 409PII C64 8197 1.634 13.284 16.701 0.0499 0.0667 0.2994 - 409PII H641 8198 1.658 13.183 16.738 1.1302 -0.2167 -1.1804 - 409PII C65 8199 1.636 13.297 16.568 -0.4288 -0.2830 0.2639 - 409PII C650 8200 1.651 13.185 16.469 -0.3437 -0.1176 0.0848 - 409PII H650 8201 1.687 13.092 16.516 0.6811 -1.4257 -3.2442 - 409PII H651 8202 1.717 13.218 16.386 2.7768 0.4169 2.7692 - 409PII H652 8203 1.553 13.162 16.422 0.4228 -0.8994 -1.1531 - 409PII C66 8204 1.598 13.426 16.501 0.0179 -0.0206 0.4942 - 409PII H661 8205 1.536 13.490 16.567 0.1693 1.1274 -0.4764 - 409PII H662 8206 1.694 13.481 16.488 -0.2632 0.2916 -0.1870 - 409PII C67 8207 1.520 13.420 16.370 0.2785 -0.0110 0.3406 - 409PII H671 8208 1.417 13.382 16.391 0.2569 -0.1013 0.0741 - 409PII H672 8209 1.555 13.349 16.292 1.0511 1.3753 -0.5788 - 409PII C68 8210 1.517 13.554 16.301 0.1685 -0.0882 0.2043 - 409PII H681 8211 1.616 13.586 16.267 0.1369 -0.8828 -0.6286 - 409PII C69 8212 1.412 13.637 16.291 0.3184 0.0504 -0.2119 - 409PII C690 8213 1.428 13.760 16.206 0.7765 0.0575 -0.1032 - 409PII H690 8214 1.435 13.856 16.263 0.0828 -0.4025 0.7666 - 409PII H691 8215 1.524 13.753 16.150 -0.0045 0.2805 -1.4669 - 409PII H692 8216 1.344 13.770 16.134 0.8132 -0.8588 -0.2620 - 409PII C70 8217 1.277 13.611 16.351 0.0623 0.2938 -0.6786 - 409PII H701 8218 1.280 13.535 16.431 -1.6540 -0.1524 -1.0251 - 409PII H702 8219 1.240 13.706 16.397 0.4059 -0.6045 1.4275 - 409PII C71 8220 1.171 13.556 16.255 0.2025 -0.1881 -0.5642 - 409PII H711 8221 1.165 13.615 16.162 -0.5747 0.3347 -0.1736 - 409PII H712 8222 1.185 13.448 16.236 2.8362 0.2956 -1.3525 - 409PII C72 8223 1.027 13.554 16.297 0.3529 0.2353 0.0012 - 409PII H721 8224 0.996 13.458 16.342 0.8671 -0.1551 -0.4629 - 409PII C73 8225 0.938 13.654 16.294 0.0451 -0.0536 -0.2118 - 409PII C730 8226 0.964 13.793 16.242 0.3925 0.3332 0.9667 - 409PII H730 8227 1.069 13.824 16.220 0.5357 -0.7022 0.1662 - 409PII H731 8228 0.920 13.871 16.307 0.9885 0.0558 1.7087 - 409PII H732 8229 0.904 13.806 16.149 -0.5684 -2.4130 1.1828 - 409PII C74 8230 0.804 13.618 16.352 0.1525 0.1526 0.1477 - 409PII H741 8231 0.742 13.709 16.371 1.2359 1.0318 -0.4986 - 409PII H742 8232 0.823 13.561 16.446 -0.0719 2.6823 1.7405 - 409PII C75 8233 0.730 13.517 16.265 0.4010 -0.0368 0.1454 - 409PII H751 8234 0.788 13.423 16.260 -0.5098 -0.5682 -0.3036 - 409PII H752 8235 0.733 13.565 16.165 0.6137 -0.3684 -0.0207 - 409PII C76 8236 0.588 13.480 16.296 0.2374 0.5647 0.0954 - 409PII H761 8237 0.571 13.481 16.405 0.9963 0.8992 0.2199 - 409PII C77 8238 0.483 13.450 16.219 0.4128 -0.2641 0.1874 - 409PII C770 8239 0.350 13.411 16.278 0.2352 0.2048 0.0934 - 409PII H770 8240 0.355 13.430 16.388 -0.7769 0.8289 0.0380 - 409PII H771 8241 0.263 13.463 16.234 1.3097 0.0032 -2.2750 - 409PII H772 8242 0.332 13.301 16.271 -2.3401 0.5880 0.6155 - 409PII C78 8243 0.480 13.442 16.069 0.8260 -0.1279 0.1725 - 409PII H781 8244 0.542 13.353 16.046 1.4482 0.3666 -0.0430 - 409PII H782 8245 0.380 13.411 16.032 0.5901 -2.5478 2.7773 - 409PII C79 8246 0.528 13.562 15.988 -0.1274 0.0061 -0.1902 - 409PII H791 8247 0.530 13.532 15.881 2.2060 1.1951 -0.4762 - 409PII H792 8248 0.636 13.582 16.003 -0.0556 0.1960 -0.9486 - 409PII C80 8249 0.438 13.682 16.000 -0.3653 -0.2025 0.1962 - 409PII H801 8250 0.449 13.730 16.099 -1.4243 -2.9265 1.6367 - 409PII C81 8251 0.355 13.737 15.910 -0.1952 -0.2790 -0.0119 - 409PII C810 8252 0.353 13.689 15.768 0.0994 0.0111 -0.1047 - 409PII H810 8253 0.452 13.679 15.719 0.0090 0.2821 -0.3437 - 409PII H811 8254 0.306 13.589 15.760 -0.2458 0.2102 -0.6629 - 409PII H812 8255 0.296 13.753 15.698 1.1580 1.6703 0.5375 - 409PII C82 8256 0.281 13.865 15.938 0.2244 0.0485 -0.3497 - 409PII H821 8257 0.173 13.838 15.927 0.3712 -1.0056 0.7562 - 409PII H822 8258 0.304 13.945 15.865 0.4493 -1.0609 -1.4838 - 409PII C83 8259 0.294 13.939 16.071 0.3339 0.0968 -0.3981 - 409PII H831 8260 0.214 14.016 16.079 -0.4897 -0.5617 -2.2937 - 409PII H832 8261 0.279 13.873 16.160 -0.7709 -0.6904 -1.1617 - 409PII C84 8262 0.423 14.017 16.078 0.6033 -0.3840 0.0475 - 409PII H841 8263 0.431 14.083 15.990 -0.4128 -0.4109 -0.0653 - 409PII C85 8264 0.527 14.016 16.162 0.3245 -0.1091 0.3860 - 409PII C850 8265 0.523 13.917 16.275 -0.4768 -0.3304 0.1712 - 409PII H850 8266 0.419 13.888 16.299 -0.1657 -1.1535 0.5359 - 409PII H851 8267 0.571 13.955 16.368 0.1598 -0.9991 0.1291 - 409PII H852 8268 0.572 13.819 16.255 -1.1356 -0.6904 0.3340 - 409PII C86 8269 0.650 14.096 16.130 -0.2215 0.5746 0.0023 - 409PII H861 8270 0.727 14.061 16.202 -0.6976 1.2940 0.8677 - 409PII H862 8271 0.686 14.066 16.029 -2.4626 1.7712 -1.1653 - 409PII C87 8272 0.627 14.247 16.129 -0.1865 0.5794 0.0821 - 409PII H871 8273 0.563 14.271 16.042 -0.6956 -0.8374 0.0676 - 409PII H872 8274 0.564 14.271 16.218 -0.1589 3.1416 -0.5900 - 409PII C88 8275 0.752 14.329 16.116 0.1850 -0.0017 -0.0183 - 409PII H881 8276 0.786 14.364 16.215 -0.3119 -0.1885 0.2330 - 409PII C89 8277 0.822 14.360 16.006 -0.1753 0.0275 -0.2288 - 409PII C890 8278 0.787 14.307 15.869 0.4427 0.0121 -0.3847 - 409PII H890 8279 0.866 14.236 15.838 0.8159 0.2939 -0.0951 - 409PII H891 8280 0.689 14.257 15.878 -0.0258 1.1996 1.2288 - 409PII H892 8281 0.784 14.384 15.789 -2.3237 0.7408 0.4159 - 409PII C90 8282 0.943 14.448 16.008 0.0307 -0.2634 0.0643 - 409PII H901 8283 0.921 14.545 15.958 -1.0238 -0.5542 -0.0377 - 409PII H902 8284 1.025 14.410 15.943 -1.2312 -0.8119 -1.1858 - 409PII C91 8285 0.992 14.473 16.151 0.2535 0.2203 -0.0924 - 409PII H911 8286 1.014 14.374 16.196 0.4040 1.1258 1.8446 - 409PII H912 8287 0.920 14.522 16.220 1.9494 -0.6764 2.3396 - 409PII C92 8288 1.113 14.563 16.142 0.3967 -0.0015 -0.4082 - 409PII H921 8289 1.213 14.516 16.143 0.1293 -0.5631 0.8663 - 409PII C93 8290 1.104 14.696 16.141 -0.0309 -0.0317 -0.0471 - 409PII C94 8291 0.975 14.774 16.135 -0.0380 -0.0192 0.2429 - 409PII H940 8292 0.973 14.845 16.049 0.2897 -1.1045 -0.6667 - 409PII H941 8293 0.953 14.827 16.230 -0.4375 0.3396 -0.0406 - 409PII H942 8294 0.895 14.702 16.110 0.6196 -0.4646 -0.6018 - 409PII C95 8295 1.225 14.785 16.149 -0.2820 0.3170 -0.1399 - 409PII H950 8296 1.238 14.856 16.064 -0.2455 3.2364 2.2838 - 409PII H951 8297 1.320 14.738 16.181 0.4541 2.7882 1.3899 - 409PII H952 8298 1.210 14.845 16.242 -2.0222 0.2209 -0.3529 - 409PII N1 8299 0.516 12.813 18.976 -0.5127 0.2928 -0.6348 - 409PII HN1 8300 0.500 12.910 18.988 -0.6208 -0.1206 2.4962 - 409PII CA1 8301 0.443 12.723 19.060 0.5212 -0.1503 -0.2142 - 409PII HA1 8302 0.445 12.625 19.014 -0.9517 -0.0646 -0.4225 - 409PII CB1 8303 0.520 12.723 19.193 -0.1725 -0.3701 0.1916 - 409PII HB1 8304 0.486 12.639 19.257 -1.3912 1.1327 1.5325 - 409PII HB2 8305 0.625 12.694 19.171 -0.5463 0.1847 -2.3861 - 409PII HB3 8306 0.513 12.816 19.253 -2.5408 -0.8585 0.6793 - 409PII C1 8307 0.299 12.753 19.080 0.5169 -0.0968 -0.3149 - 409PII O1 8308 0.255 12.748 19.195 -0.4513 -0.1345 -0.6768 - 409PII CD1 8309 0.137 12.756 18.746 0.5180 0.4226 -0.5836 - 409PII OE1 8310 0.015 12.785 18.757 0.4563 0.2530 -0.8467 - 409PII OE2 8311 0.181 12.663 18.674 -0.7501 -0.1181 -0.6533 - 409PII N2 8312 0.223 12.795 18.977 -0.0504 0.0503 0.1706 - 409PII HN2 8313 0.129 12.819 19.002 0.7333 3.4264 -0.1524 - 409PII CA2 8314 0.242 12.817 18.838 0.4157 -0.4980 0.1437 - 409PII HA2 8315 0.341 12.773 18.812 -0.0722 -0.8744 -1.1026 - 409PII CB2 8316 0.243 12.969 18.814 0.4600 -0.4937 0.2101 - 409PII HB11 8317 0.309 13.016 18.890 0.1689 -1.8204 1.2687 - 409PII HB21 8318 0.141 13.013 18.818 0.2084 -0.5735 -4.2107 - 409PII CG1 8319 0.295 13.004 18.675 -0.2138 -0.1549 0.0284 - 409PII HG11 8320 0.212 12.988 18.603 -1.4465 2.8064 0.7623 - 409PII HG21 8321 0.386 12.947 18.645 0.4518 1.8372 -1.8249 - 409PII C2 8322 0.319 13.151 18.664 -0.3315 -0.1092 0.4326 - 409PII O2 8323 0.230 13.233 18.639 0.0621 0.1895 -0.0103 - 409PII N3 8324 0.447 13.180 18.693 -0.1420 0.3679 -0.8190 - 409PII HN3 8325 0.510 13.102 18.693 -1.2580 -0.5403 -2.0739 - 409PII CA3 8326 0.509 13.299 18.742 -0.3002 0.1201 -0.0053 - 409PII HA3 8327 0.582 13.270 18.816 -1.1799 1.9359 1.5796 - 409PII CB3 8328 0.607 13.356 18.638 -0.3069 -0.4168 -0.3075 - 409PII HB13 8329 0.653 13.446 18.684 -0.5376 -0.0279 -0.8470 - 409PII HB23 8330 0.563 13.379 18.538 1.1884 0.6018 -0.7442 - 409PII CG2 8331 0.735 13.278 18.606 -0.4060 -0.6629 -0.1054 - 409PII HG12 8332 0.802 13.267 18.693 -0.3516 -2.2072 -0.3278 - 409PII HG22 8333 0.702 13.173 18.588 -0.7744 -0.8211 1.4733 - 409PII CD2 8334 0.823 13.343 18.499 -0.5582 -0.0434 0.1501 - 409PII HD12 8335 0.852 13.442 18.540 -0.4796 -0.3884 0.9386 - 409PII HD22 8336 0.764 13.366 18.408 2.4125 1.5938 -1.4000 - 409PII CE 8337 0.942 13.252 18.469 -0.1539 0.5985 -0.1926 - 409PII HE1 8338 0.994 13.220 18.561 -1.3945 -2.5233 -0.5896 - 409PII HE2 8339 0.905 13.161 18.417 0.9353 0.5630 -0.9335 - 409PII NZ 8340 1.039 13.333 18.391 0.2469 0.4106 0.0956 - 409PII HZ1 8341 1.039 13.426 18.438 -1.5842 -0.0359 0.9961 - 409PII HZ2 8342 1.132 13.287 18.394 1.2893 2.5900 1.7218 - 409PII HZ3 8343 1.014 13.340 18.290 -0.5478 1.2721 0.3544 - 409PII C4 8344 0.440 13.393 18.834 0.2015 0.4619 0.0113 - 409PII O4 8345 0.367 13.345 18.920 -0.2314 -0.0779 -0.6699 - 409PII N4 8346 0.461 13.526 18.829 -0.5625 0.5679 -0.7067 - 409PII HN4 8347 0.520 13.562 18.757 -1.4317 1.2368 -1.0866 - 409PII CA4 8348 0.379 13.618 18.901 -0.3237 -0.1739 0.5394 - 409PII HA4 8349 0.286 13.566 18.919 0.7329 -2.2585 -0.0232 - 409PII CB4 8350 0.364 13.749 18.821 -0.3889 -0.2191 0.4627 - 409PII HB14 8351 0.312 13.829 18.879 -0.3920 -0.4050 0.7262 - 409PII HB24 8352 0.465 13.790 18.799 -0.4452 -0.8780 -0.9716 - 409PII HB34 8353 0.306 13.725 18.730 0.2863 -1.9583 0.4875 - 409PII C5 8354 0.433 13.660 19.033 0.0237 -0.1216 0.3583 - 409PII O5 8355 0.367 13.708 19.125 0.0391 0.4232 0.0915 - 409PII N5 8356 0.564 13.639 19.057 -0.0257 -0.6464 0.1703 - 409PII HN5 8357 0.614 13.584 18.990 -1.4622 -1.0638 -0.5651 - 409PII CA5 8358 0.632 13.674 19.178 0.0458 0.0505 -0.0737 - 409PII HA5 8359 0.563 13.736 19.234 -0.5950 -0.6900 -0.0368 - 409PII CB5 8360 0.758 13.757 19.149 0.1228 -0.1188 -0.2318 - 409PII HB15 8361 0.810 13.777 19.245 0.9571 0.6619 -0.8505 - 409PII HB25 8362 0.826 13.695 19.088 -0.4224 0.1745 -1.1305 - 409PII HB35 8363 0.737 13.851 19.094 -2.2576 -0.3539 0.2354 - 409PII C6 8364 0.657 13.551 19.264 -0.2001 -0.0474 -0.1413 - 409PII OT1 8365 0.689 13.441 19.212 -0.2814 0.1907 -0.7036 - 409PII OT2 8366 0.651 13.561 19.390 -0.1342 0.3606 -0.1803 - 410PII C13 8367 0.959 3.905 12.371 2.1563 0.1243 -1.3233 - 410PII H13 8368 0.866 3.889 12.429 1.3779 -3.4556 -3.5526 - 410PII O13 8369 0.953 4.037 12.321 0.2299 0.6513 0.2757 - 410PII HO13 8370 0.888 4.077 12.378 -1.6422 -1.5402 -0.3106 - 410PII C14 8371 1.025 3.809 12.280 1.1717 -1.4410 -0.3810 - 410PII H14 8372 1.131 3.834 12.257 0.5275 3.0047 1.3850 - 410PII O14 8373 0.953 3.825 12.159 -0.0291 0.0932 0.5313 - 410PII HO14 8374 0.930 3.918 12.152 -0.3484 0.1274 1.9304 - 410PII C16 8375 1.090 3.583 12.240 -1.4374 0.0313 1.4980 - 410PII H161 8376 1.139 3.509 12.306 -2.6361 0.4206 2.8448 - 410PII H162 8377 1.179 3.633 12.196 -1.6190 -4.0974 -3.6648 - 410PII O16 8378 1.018 3.502 12.148 0.7484 -0.2653 0.0628 - 410PII HO16 8379 0.958 3.453 12.205 0.8292 -0.2759 0.1290 - 410PII C12 8380 1.035 3.895 12.498 -2.6861 0.2540 1.5987 - 410PII H12 8381 1.141 3.897 12.466 -2.7093 4.0247 1.7898 - 410PII N17 8382 1.028 4.001 12.594 -0.9539 1.1738 0.7121 - 410PII H17 8383 0.952 3.970 12.651 -1.7360 1.2079 -0.3117 - 410PII C18 8384 1.103 4.112 12.599 0.3167 0.3682 -0.4952 - 410PII O18 8385 1.201 4.118 12.524 0.7974 -0.1984 0.0834 - 410PII C19 8386 1.079 4.232 12.689 0.5301 0.6783 -0.8491 - 410PII H191 8387 1.045 4.192 12.787 0.6589 -4.1139 -2.7108 - 410PII H192 8388 1.170 4.286 12.722 -1.7637 2.4438 2.6978 - 410PII H193 8389 1.009 4.304 12.641 1.6428 1.4229 -1.3583 - 410PII C11 8390 1.038 3.760 12.559 0.1582 -1.3715 -2.1035 - 410PII H11 8391 1.099 3.737 12.649 1.4139 -2.0298 -3.1164 - 410PII O15 8392 1.077 3.674 12.452 2.8533 0.1456 -2.3657 - 410PII C15 8393 1.006 3.668 12.329 -2.7245 -0.5166 0.8141 - 410PII H15 8394 0.899 3.647 12.349 -3.7029 2.8148 -0.7655 - 410PII O24 8395 0.908 3.716 12.581 0.4203 -1.0396 0.1223 - 410PII C24 8396 0.814 3.775 12.669 0.4414 -1.4806 0.4467 - 410PII H24 8397 0.797 3.879 12.634 -0.1704 -2.0574 -0.9973 - 410PII C26 8398 0.779 3.892 12.890 -1.1451 0.4830 -0.2013 - 410PII H261 8399 0.847 3.879 12.976 1.2066 2.4953 -1.7672 - 410PII H262 8400 0.672 3.882 12.920 0.3193 -3.6104 3.8279 - 410PII O26 8401 0.824 4.016 12.839 -0.1830 0.2330 0.0511 - 410PII HO26 8402 0.765 4.043 12.768 -0.5936 0.9912 0.6774 - 410PII C22 8403 0.663 3.599 12.708 -0.1320 0.2876 -0.3206 - 410PII H22 8404 0.558 3.576 12.680 -0.0038 -2.2631 1.1621 - 410PII N27 8405 0.744 3.496 12.651 0.2896 0.5556 -0.2027 - 410PII H27 8406 0.828 3.473 12.699 -2.6725 -0.1022 4.7085 - 410PII C28 8407 0.714 3.404 12.558 0.1098 -0.2496 0.6497 - 410PII O28 8408 0.803 3.328 12.520 0.2046 0.1152 0.1403 - 410PII C29 8409 0.575 3.409 12.496 0.0818 0.7401 0.7810 - 410PII H291 8410 0.568 3.489 12.419 -1.7853 -2.6867 -2.6798 - 410PII H292 8411 0.542 3.320 12.439 0.8938 0.2571 1.0688 - 410PII H293 8412 0.497 3.400 12.575 -2.7581 -0.8235 -2.1787 - 410PII C23 8413 0.674 3.732 12.646 0.0051 0.3187 -0.2458 - 410PII H23 8414 0.665 3.702 12.539 0.3896 -0.1749 -0.1314 - 410PII O23 8415 0.582 3.830 12.691 -0.4683 -0.0570 -0.3897 - 410PII C31 8416 0.442 3.804 12.675 -0.3902 -0.5518 -0.2763 - 410PII H31 8417 0.411 3.728 12.750 3.6193 -3.3271 -1.3345 - 410PII C32 8418 0.391 3.944 12.711 0.5755 -0.3172 0.1913 - 410PII H321 8419 0.412 3.984 12.813 -0.7621 1.5589 -0.2530 - 410PII H322 8420 0.429 4.007 12.628 -4.0090 0.2094 -1.5175 - 410PII H323 8421 0.280 3.952 12.708 0.6784 0.8234 -0.4526 - 410PII C 8422 0.383 3.758 12.546 -0.6866 -0.6371 -0.1095 - 410PII O33 8423 0.386 3.642 12.508 0.0412 -0.4552 -0.6054 - 410PII C25 8424 0.849 3.784 12.815 -0.4886 0.3809 0.5547 - 410PII H25 8425 0.960 3.788 12.810 -0.6831 2.7828 -2.3741 - 410PII O25 8426 0.834 3.653 12.869 0.1148 -0.1120 -0.4727 - 410PII C21 8427 0.699 3.613 12.851 0.1515 -0.2921 -0.3436 - 410PII H21 8428 0.645 3.693 12.907 1.0068 -0.5058 0.7954 - 410PII O41 8429 0.678 3.488 12.915 -0.0822 0.0854 0.3197 - 410PII O42 8430 0.422 3.558 12.947 0.3473 0.2124 -0.2902 - 410PII O43 8431 0.485 3.312 12.934 0.1345 -0.0877 -0.3060 - 410PII P44 8432 0.525 3.451 12.974 -0.1142 -0.1340 0.1018 - 410PII O45 8433 0.562 3.464 13.137 0.2299 0.0484 0.0091 - 410PII O46 8434 0.690 3.238 13.148 -0.0541 0.2010 0.0550 - 410PII O47 8435 0.582 3.337 13.363 -0.3474 0.5766 0.0566 - 410PII P48 8436 0.651 3.358 13.231 0.1134 0.1401 0.2180 - 410PII O49 8437 0.799 3.430 13.248 0.1047 0.1730 0.1516 - 410PII C51 8438 0.857 3.486 13.366 0.2836 -0.1636 0.2250 - 410PII H511 8439 0.964 3.512 13.352 0.5983 -1.2391 0.6846 - 410PII H512 8440 0.859 3.410 13.446 -0.9842 0.1670 0.5796 - 410PII C52 8441 0.775 3.605 13.407 0.1311 -0.1746 -0.0431 - 410PII H521 8442 0.693 3.567 13.469 1.3431 -0.8746 1.1276 - 410PII C53 8443 0.792 3.737 13.389 -0.4099 -0.1079 -0.0578 - 410PII C530 8444 0.901 3.791 13.299 -0.2722 -0.2262 0.0292 - 410PII H530 8445 0.987 3.825 13.360 -0.3298 1.1121 -0.6458 - 410PII H531 8446 0.940 3.719 13.224 1.5266 0.9900 -0.1902 - 410PII H532 8447 0.854 3.877 13.247 -0.6699 0.5354 1.6300 - 410PII C54 8448 0.695 3.840 13.438 0.0203 0.5612 -0.6092 - 410PII H541 8449 0.611 3.791 13.491 0.4148 -0.7725 -1.2037 - 410PII H542 8450 0.654 3.884 13.344 -1.0126 2.3761 0.6800 - 410PII C55 8451 0.747 3.945 13.536 -0.6333 0.1893 0.1319 - 410PII H551 8452 0.715 3.909 13.636 -0.0971 2.2206 1.0288 - 410PII H552 8453 0.858 3.945 13.536 -0.6234 -2.4403 -0.0335 - 410PII C56 8454 0.709 4.085 13.495 -0.7773 0.0148 -0.3279 - 410PII H561 8455 0.729 4.109 13.389 -1.1968 -2.6157 -0.9988 - 410PII C57 8456 0.674 4.183 13.579 -0.4085 -0.0175 -0.1301 - 410PII C570 8457 0.665 4.325 13.528 0.0933 0.1196 0.1706 - 410PII H570 8458 0.563 4.367 13.539 -0.4763 -0.8235 -1.5063 - 410PII H571 8459 0.743 4.380 13.585 1.6924 -1.7532 -0.2057 - 410PII H572 8460 0.705 4.328 13.425 -1.4793 2.2291 -0.3791 - 410PII C58 8461 0.656 4.159 13.726 -0.0306 0.3636 -0.0127 - 410PII H581 8462 0.579 4.082 13.749 1.9459 -2.9031 -4.1223 - 410PII H582 8463 0.616 4.257 13.758 0.7851 0.4441 0.7522 - 410PII C59 8464 0.779 4.119 13.807 -0.2015 -0.7898 -0.3249 - 410PII H591 8465 0.861 4.193 13.799 -0.7060 -0.2439 -0.4395 - 410PII H592 8466 0.807 4.013 13.785 1.9598 0.3005 -2.9235 - 410PII C60 8467 0.744 4.115 13.953 0.7907 0.1615 -0.0577 - 410PII H601 8468 0.662 4.184 13.978 1.2007 0.4740 0.4219 - 410PII C61 8469 0.794 4.042 14.053 -0.5456 -0.4562 0.1617 - 410PII C610 8470 0.732 4.056 14.190 -0.3293 -0.1939 0.2325 - 410PII H610 8471 0.699 3.960 14.234 0.0142 -0.3040 0.2416 - 410PII H611 8472 0.820 4.070 14.256 -1.7384 0.1592 2.0518 - 410PII H612 8473 0.654 4.135 14.203 -1.9082 -1.3100 -2.2982 - 410PII C62 8474 0.901 3.938 14.046 -0.0886 0.0390 -0.2450 - 410PII H621 8475 0.923 3.914 13.939 -1.2884 0.5397 -0.6029 - 410PII H622 8476 0.992 3.989 14.083 0.4466 -0.7360 -0.4846 - 410PII C63 8477 0.890 3.807 14.125 -0.1163 0.4686 0.4560 - 410PII H631 8478 0.874 3.833 14.232 0.4337 0.0053 0.6512 - 410PII H632 8479 0.799 3.756 14.087 0.8702 -2.6229 2.2529 - 410PII C64 8480 1.005 3.712 14.110 -0.4876 0.0537 0.2421 - 410PII H641 8481 1.052 3.715 14.011 0.4556 0.9879 0.7067 - 410PII C65 8482 1.055 3.627 14.201 -0.1389 -0.2247 -0.2234 - 410PII C650 8483 1.189 3.566 14.169 -0.0003 0.2708 -0.5865 - 410PII H650 8484 1.202 3.549 14.060 -0.0230 0.3294 -0.5958 - 410PII H651 8485 1.204 3.472 14.226 -0.0390 0.0291 -0.9713 - 410PII H652 8486 1.270 3.631 14.211 0.1987 -0.7271 0.5816 - 410PII C66 8487 0.988 3.594 14.331 0.0762 -0.1023 -0.0647 - 410PII H661 8488 0.878 3.612 14.330 0.4081 1.9529 0.7530 - 410PII H662 8489 0.984 3.484 14.348 -0.3483 0.1365 1.3710 - 410PII C67 8490 1.049 3.644 14.461 0.0317 -0.4856 0.0898 - 410PII H671 8491 1.043 3.755 14.459 0.1186 -0.4775 0.2222 - 410PII H672 8492 1.157 3.628 14.441 -0.2611 -2.0900 -0.1765 - 410PII C68 8493 1.017 3.586 14.596 0.0075 -0.1562 0.2320 - 410PII H681 8494 0.951 3.648 14.659 -0.2192 -0.0495 -0.1077 - 410PII C69 8495 1.066 3.475 14.653 -0.0571 -0.1429 0.3126 - 410PII C690 8496 1.014 3.431 14.787 -0.5189 0.1486 0.2299 - 410PII H690 8497 1.092 3.434 14.865 -1.4686 -1.0708 1.2313 - 410PII H691 8498 0.980 3.326 14.776 0.2934 0.0472 -1.4153 - 410PII H692 8499 0.931 3.501 14.812 -1.8246 -0.7168 -1.6583 - 410PII C70 8500 1.172 3.395 14.583 -0.1932 -0.2274 0.2061 - 410PII H701 8501 1.157 3.289 14.611 -2.6895 0.6428 2.2331 - 410PII H702 8502 1.145 3.403 14.475 2.1746 1.3694 -0.2747 - 410PII C71 8503 1.314 3.438 14.620 -0.2094 0.0915 -0.1027 - 410PII H711 8504 1.377 3.388 14.544 -0.7447 -1.4205 0.4394 - 410PII H712 8505 1.320 3.548 14.606 -0.3760 0.2773 1.1966 - 410PII C72 8506 1.367 3.407 14.758 -0.7292 -0.0046 0.0733 - 410PII H721 8507 1.320 3.473 14.832 0.4790 0.3956 0.4829 - 410PII C73 8508 1.452 3.312 14.795 -0.2542 0.4100 0.0492 - 410PII C730 8509 1.515 3.215 14.698 0.1531 0.4725 0.2536 - 410PII H730 8510 1.516 3.111 14.735 0.2715 -0.0849 -1.3390 - 410PII H731 8511 1.624 3.238 14.691 0.0551 1.2816 1.2863 - 410PII H732 8512 1.458 3.209 14.603 0.8101 0.4359 -0.1385 - 410PII C74 8513 1.491 3.294 14.939 -0.2009 0.2435 0.0119 - 410PII H741 8514 1.415 3.343 15.004 1.4990 -0.5236 2.5905 - 410PII H742 8515 1.488 3.185 14.960 -0.6946 0.3857 0.6832 - 410PII C75 8516 1.629 3.351 14.972 -0.2330 0.3220 0.0165 - 410PII H751 8517 1.695 3.284 14.913 1.2944 0.4648 1.5453 - 410PII H752 8518 1.645 3.448 14.920 -0.7555 -1.4814 -3.5566 - 410PII C76 8519 1.664 3.358 15.118 -0.0410 0.6037 -0.0449 - 410PII H761 8520 1.629 3.448 15.171 1.2325 1.1928 -0.1902 - 410PII C77 8521 1.732 3.265 15.186 -0.0763 0.5464 -0.0830 - 410PII C770 8522 1.735 3.273 15.336 -0.0524 -0.3908 -0.0334 - 410PII H770 8523 1.833 3.251 15.385 0.5206 -0.0621 -1.0384 - 410PII H771 8524 1.721 3.376 15.376 -1.0285 -0.6051 0.1765 - 410PII H772 8525 1.662 3.205 15.385 1.0709 -1.0748 0.7152 - 410PII C78 8526 1.787 3.138 15.127 0.0015 0.4720 0.1460 - 410PII H781 8527 1.782 3.135 15.016 -0.2720 0.6991 0.1526 - 410PII H782 8528 1.894 3.129 15.156 0.0709 2.6047 0.6191 - 410PII C79 8529 1.716 3.017 15.187 -0.1716 0.5687 0.1454 - 410PII H791 8530 1.605 3.028 15.181 -0.2681 -0.6406 -0.3471 - 410PII H792 8531 1.729 3.011 15.297 0.9111 -2.0425 -0.1319 - 410PII C80 8532 1.749 2.885 15.122 0.1957 0.4375 0.6013 - 410PII H801 8533 1.721 2.873 15.017 -0.6480 1.1150 0.7420 - 410PII C81 8534 1.816 2.784 15.178 0.1829 -0.0189 -0.2134 - 410PII C810 8535 1.848 2.656 15.106 0.1018 -0.1450 -0.0260 - 410PII H810 8536 1.956 2.636 15.122 0.1839 1.8340 2.0825 - 410PII H811 8537 1.787 2.578 15.156 -1.9095 2.0629 0.9648 - 410PII H812 8538 1.835 2.654 14.996 1.7057 -0.8002 -0.2064 - 410PII C82 8539 1.883 2.794 15.312 0.1012 0.8871 -0.2346 - 410PII H821 8540 1.818 2.849 15.384 0.4399 -1.6149 2.0231 - 410PII H822 8541 1.894 2.697 15.366 0.9572 1.4056 0.5321 - 410PII C83 8542 2.014 2.873 15.303 0.6557 0.0846 0.7294 - 410PII H831 8543 2.004 2.968 15.247 0.1040 -0.2485 0.2625 - 410PII H832 8544 2.035 2.906 15.408 -0.8507 0.3004 0.9633 - 410PII C84 8545 2.133 2.788 15.269 0.8777 0.4408 0.6145 - 410PII H841 8546 2.169 2.722 15.350 1.3625 -0.8138 -0.6238 - 410PII C85 8547 2.200 2.783 15.154 0.1694 0.0257 0.2230 - 410PII C850 8548 2.166 2.861 15.030 0.4056 -0.4910 -0.1625 - 410PII H850 8549 2.257 2.908 14.986 1.9550 -2.1429 1.2902 - 410PII H851 8550 2.134 2.788 14.952 0.3070 -1.2266 0.5668 - 410PII H852 8551 2.088 2.937 15.048 -1.4282 -2.3336 -0.2782 - 410PII C86 8552 2.326 2.702 15.141 -0.1536 -0.3691 -0.4919 - 410PII H861 8553 2.322 2.653 15.041 -2.5863 -0.2453 -0.4626 - 410PII H862 8554 2.416 2.767 15.131 -0.1133 -0.2687 0.5374 - 410PII C87 8555 2.355 2.594 15.245 0.2277 0.0215 -0.1948 - 410PII H871 8556 2.268 2.527 15.263 0.5814 -0.5647 -0.6698 - 410PII H872 8557 2.368 2.645 15.343 0.5758 0.2997 -0.3819 - 410PII C88 8558 2.477 2.516 15.206 0.4009 0.0966 0.2024 - 410PII H881 8559 2.489 2.492 15.099 -1.1318 1.6924 -0.3245 - 410PII C89 8560 2.578 2.477 15.286 0.4390 -0.0960 0.0588 - 410PII C890 8561 2.566 2.512 15.432 0.4556 0.0827 0.0193 - 410PII H890 8562 2.466 2.521 15.480 0.7783 -1.1079 0.9262 - 410PII H891 8563 2.618 2.429 15.484 -0.7891 -0.7645 -0.0858 - 410PII H892 8564 2.636 2.594 15.458 0.2598 0.2345 0.0705 - 410PII C90 8565 2.693 2.400 15.228 0.2347 -0.1406 -0.2936 - 410PII H901 8566 2.782 2.464 15.250 0.2421 -0.7184 1.3915 - 410PII H902 8567 2.684 2.388 15.118 -0.6025 0.8444 -0.3346 - 410PII C91 8568 2.707 2.261 15.290 -0.0733 -0.0847 -0.0919 - 410PII H911 8569 2.748 2.280 15.391 -1.4711 -2.2447 0.8905 - 410PII H912 8570 2.604 2.217 15.290 -0.5166 0.9437 0.5690 - 410PII C92 8571 2.811 2.170 15.231 0.1857 0.1791 -0.0398 - 410PII H921 8572 2.887 2.136 15.302 1.2050 0.5008 -0.9797 - 410PII C93 8573 2.815 2.109 15.112 0.2069 -0.0810 0.0900 - 410PII C94 8574 2.698 2.116 15.017 -0.1383 -0.2003 0.5068 - 410PII H940 8575 2.725 2.165 14.921 -2.1671 0.5999 0.3517 - 410PII H941 8576 2.665 2.013 14.991 0.8989 -0.7522 1.3532 - 410PII H942 8577 2.611 2.169 15.060 -1.0536 -1.3084 0.0114 - 410PII C95 8578 2.935 2.022 15.087 0.2292 -0.1785 0.5485 - 410PII H950 8579 2.901 1.917 15.077 -1.6434 0.3474 1.2662 - 410PII H951 8580 3.016 2.026 15.164 1.4653 -0.4577 -0.7386 - 410PII H952 8581 2.975 2.045 14.986 -0.0858 0.3190 0.5384 - 410PII N1 8582 0.318 3.846 12.467 -0.1134 -0.2949 -0.1987 - 410PII HN1 8583 0.310 3.943 12.487 -0.0437 0.1650 -2.4190 - 410PII CA1 8584 0.263 3.795 12.345 0.1970 -0.2585 -0.3581 - 410PII HA1 8585 0.318 3.714 12.299 2.3172 1.3537 -0.6586 - 410PII CB1 8586 0.121 3.749 12.383 -0.0090 0.9068 0.2923 - 410PII HB1 8587 0.072 3.730 12.285 -0.3869 -1.1122 0.8527 - 410PII HB2 8588 0.061 3.822 12.441 0.6335 -0.1325 2.2881 - 410PII HB3 8589 0.120 3.657 12.445 -2.3678 2.1650 2.1142 - 410PII C1 8590 0.249 3.904 12.245 0.4461 -0.0769 -0.1949 - 410PII O1 8591 0.236 4.016 12.294 -0.3589 -0.1862 -0.1629 - 410PII CD1 8592 0.122 3.754 11.933 -0.3796 -0.1343 -0.3785 - 410PII OE1 8593 0.117 3.654 11.857 0.0238 -0.1304 -0.4084 - 410PII OE2 8594 0.040 3.848 11.919 0.0273 0.2250 -0.3757 - 410PII N2 8595 0.245 3.893 12.111 0.2676 0.0905 -0.2040 - 410PII HN2 8596 0.245 3.979 12.061 -1.9841 -1.4386 -2.8262 - 410PII CA2 8597 0.235 3.773 12.034 -0.2084 0.4331 -0.6672 - 410PII HA2 8598 0.215 3.686 12.100 -2.0738 1.8203 0.5815 - 410PII CB2 8599 0.372 3.767 11.963 0.1498 0.0763 0.0463 - 410PII HB11 8600 0.449 3.779 12.042 -0.4681 -0.2407 0.6947 - 410PII HB21 8601 0.378 3.668 11.912 -0.4476 0.7722 -1.4027 - 410PII CG1 8602 0.410 3.859 11.847 0.2521 -0.3543 -0.2685 - 410PII HG11 8603 0.510 3.822 11.815 0.7883 1.4755 -0.7459 - 410PII HG21 8604 0.332 3.852 11.769 0.2032 0.3293 -0.2819 - 410PII C2 8605 0.428 4.001 11.890 -0.3831 -0.4780 0.4193 - 410PII O2 8606 0.523 4.035 11.961 -0.2875 0.4036 -0.1339 - 410PII N3 8607 0.325 4.084 11.866 0.4369 0.2752 -0.5526 - 410PII HN3 8608 0.242 4.052 11.821 0.2113 0.8596 -0.5491 - 410PII CA3 8609 0.326 4.225 11.890 0.3587 0.1476 0.1863 - 410PII HA3 8610 0.230 4.263 11.858 -0.0121 1.3969 2.7165 - 410PII CB3 8611 0.317 4.274 12.035 0.0971 0.3249 0.1187 - 410PII HB13 8612 0.392 4.224 12.100 -0.2508 -0.1272 0.1722 - 410PII HB23 8613 0.216 4.239 12.066 -0.5765 0.5309 -1.8510 - 410PII CG2 8614 0.318 4.427 12.048 1.0179 0.2941 0.3505 - 410PII HG12 8615 0.419 4.468 12.024 1.3055 1.8279 4.1636 - 410PII HG22 8616 0.245 4.467 11.975 0.5691 0.0164 0.6599 - 410PII CD2 8617 0.272 4.475 12.185 -0.5406 -0.7251 0.1779 - 410PII HD12 8618 0.265 4.585 12.173 0.4717 -0.5122 1.4557 - 410PII HD22 8619 0.347 4.443 12.261 0.2126 1.7475 0.4593 - 410PII CE 8620 0.131 4.425 12.220 -0.6855 -0.4331 0.0022 - 410PII HE1 8621 0.054 4.437 12.140 -0.7907 -1.5821 -0.0710 - 410PII HE2 8622 0.133 4.315 12.234 -0.1183 -0.1761 2.0178 - 410PII NZ 8623 0.078 4.489 12.343 0.0710 -0.0023 0.0995 - 410PII HZ1 8624 -0.022 4.460 12.348 0.1905 -0.3063 0.7802 - 410PII HZ2 8625 0.137 4.448 12.418 2.2642 -0.2798 -1.7823 - 410PII HZ3 8626 0.084 4.592 12.339 -0.7285 0.0844 1.1065 - 410PII C4 8627 0.423 4.297 11.804 0.1499 -0.6743 -0.7431 - 410PII O4 8628 0.384 4.349 11.699 -0.3747 0.2306 -0.1015 - 410PII N4 8629 0.550 4.317 11.846 0.0933 -0.1609 -0.8172 - 410PII HN4 8630 0.564 4.282 11.938 -0.5247 -2.2785 -1.5090 - 410PII CA4 8631 0.662 4.370 11.776 0.3052 0.0416 -0.3153 - 410PII HA4 8632 0.740 4.317 11.829 0.2413 0.8868 0.6141 - 410PII CB4 8633 0.670 4.519 11.813 0.5907 -0.0327 -0.0794 - 410PII HB14 8634 0.607 4.582 11.747 -1.9759 -0.8546 1.5924 - 410PII HB24 8635 0.772 4.560 11.796 1.2839 -1.5386 0.3938 - 410PII HB34 8636 0.631 4.530 11.916 -0.7216 2.2840 -0.8054 - 410PII C5 8637 0.687 4.347 11.630 -1.3352 0.5095 -0.6716 - 410PII O5 8638 0.702 4.444 11.555 0.4171 0.6759 -0.1002 - 410PII N5 8639 0.706 4.224 11.581 -0.0062 0.4163 0.0986 - 410PII HN5 8640 0.726 4.203 11.485 -0.1074 1.6642 -0.2056 - 410PII CA5 8641 0.688 4.101 11.651 -0.3123 0.2141 -0.3225 - 410PII HA5 8642 0.610 4.115 11.725 1.7251 3.4505 1.2455 - 410PII CB5 8643 0.816 4.060 11.727 -0.1155 0.3989 -0.5556 - 410PII HB15 8644 0.902 4.071 11.658 -0.8990 -0.7897 -1.7308 - 410PII HB25 8645 0.808 3.961 11.776 2.5763 -0.8784 -2.7104 - 410PII HB35 8646 0.845 4.134 11.805 -2.0993 -0.6184 1.1623 - 410PII C6 8647 0.635 3.997 11.553 -0.2615 0.0287 -0.1531 - 410PII OT1 8648 0.680 3.880 11.562 0.3178 0.2325 -0.3758 - 410PII OT2 8649 0.547 4.039 11.474 -0.4213 0.2785 0.1602 - 411PII C13 8650 3.258 0.234 18.375 2.4860 -1.8209 -0.7300 - 411PII H13 8651 3.157 0.282 18.381 0.8642 -4.9632 -2.6521 - 411PII O13 8652 3.268 0.100 18.417 -0.0383 -1.7357 0.1536 - 411PII HO13 8653 3.340 0.056 18.372 0.6217 -1.2442 0.7502 - 411PII C14 8654 3.354 0.314 18.454 -1.8849 1.1421 1.6366 - 411PII H14 8655 3.457 0.281 18.430 -2.4832 0.4813 -0.0511 - 411PII O14 8656 3.342 0.294 18.593 -0.1709 -0.2027 1.5968 - 411PII HO14 8657 3.256 0.330 18.616 -0.2728 1.3196 -1.2010 - 411PII C16 8658 3.452 0.554 18.480 1.7893 1.6808 0.2335 - 411PII H161 8659 3.545 0.494 18.481 -0.7053 -2.2075 2.2394 - 411PII H162 8660 3.461 0.645 18.418 2.3861 1.5960 0.1944 - 411PII O16 8661 3.436 0.582 18.619 -0.5995 -0.2941 0.3873 - 411PII HO16 8662 3.458 0.507 18.675 1.8986 0.6499 0.6721 - 411PII C12 8663 3.294 0.239 18.232 -1.0241 -0.2521 -1.5806 - 411PII H12 8664 3.402 0.223 18.216 -0.5765 -1.1557 2.3477 - 411PII N17 8665 3.215 0.150 18.152 -1.4798 -0.8024 -0.5232 - 411PII H17 8666 3.123 0.135 18.187 -1.1273 -2.5970 -0.3277 - 411PII C18 8667 3.238 0.090 18.034 -0.1834 0.1173 -0.7346 - 411PII O18 8668 3.150 0.020 17.986 -0.3841 -0.4003 0.3866 - 411PII C19 8669 3.375 0.113 17.972 -0.3409 0.5509 -0.9461 - 411PII H191 8670 3.386 0.222 17.954 0.7790 0.1474 -2.6331 - 411PII H192 8671 3.374 0.058 17.876 -1.2954 -2.4272 0.7494 - 411PII H193 8672 3.463 0.069 18.025 -0.3093 1.2080 -0.4414 - 411PII C11 8673 3.277 0.385 18.216 -0.0058 0.0256 -0.1349 - 411PII H11 8674 3.173 0.414 18.242 0.9588 2.1929 1.3421 - 411PII O15 8675 3.368 0.467 18.289 -1.1832 1.2975 -0.0804 - 411PII C15 8676 3.345 0.462 18.430 2.1146 1.1907 0.4643 - 411PII H15 8677 3.247 0.509 18.453 1.6286 0.7465 -0.7093 - 411PII O24 8678 3.295 0.420 18.082 -0.1475 0.3755 -0.0673 - 411PII C24 8679 3.184 0.485 18.023 -1.1855 -0.8512 0.5386 - 411PII H24 8680 3.092 0.430 18.050 1.0083 -4.3972 0.7232 - 411PII C26 8681 3.100 0.478 17.771 -0.5936 -0.9658 0.0013 - 411PII H261 8682 3.081 0.586 17.754 1.5693 -1.0952 -3.3389 - 411PII H262 8683 3.010 0.425 17.810 -1.7575 0.7542 -0.3406 - 411PII O26 8684 3.125 0.416 17.645 -0.0121 0.0758 -0.3997 - 411PII HO26 8685 3.197 0.464 17.602 -0.3209 0.8355 -0.0603 - 411PII C22 8686 3.280 0.696 18.014 1.0780 -2.3381 -1.4092 - 411PII H22 8687 3.256 0.802 18.035 -0.6742 -2.2874 -3.5758 - 411PII N27 8688 3.398 0.678 18.092 0.4741 -0.0615 0.0419 - 411PII H27 8689 3.393 0.592 18.143 0.0695 1.1990 2.1675 - 411PII C28 8690 3.497 0.762 18.128 0.0697 0.2217 0.4897 - 411PII O28 8691 3.591 0.720 18.195 0.2761 -0.1128 0.0033 - 411PII C29 8692 3.500 0.909 18.087 0.5359 0.0673 -0.0296 - 411PII H291 8693 3.400 0.938 18.048 0.2538 -0.2020 0.4904 - 411PII H292 8694 3.580 0.917 18.011 -1.6258 -1.2764 -2.4662 - 411PII H293 8695 3.538 0.959 18.179 0.6118 -1.0806 0.5725 - 411PII C23 8696 3.159 0.626 18.061 0.3107 -0.3296 -0.3904 - 411PII H23 8697 3.168 0.646 18.170 -0.9955 0.2898 -0.3789 - 411PII O23 8698 3.038 0.682 18.011 0.0539 -0.2190 0.3615 - 411PII C31 8699 2.955 0.739 18.111 0.1115 0.3965 0.0631 - 411PII H31 8700 2.855 0.760 18.067 -0.4269 -1.2404 0.4956 - 411PII C32 8701 2.933 0.645 18.231 0.2704 0.4233 0.1077 - 411PII H321 8702 2.949 0.541 18.195 -0.4114 -0.3141 1.9243 - 411PII H322 8703 3.016 0.660 18.302 -0.6799 0.9875 1.0959 - 411PII H323 8704 2.831 0.650 18.275 -0.1609 0.3738 -0.8785 - 411PII C 8705 2.988 0.880 18.148 0.3815 0.2628 0.3277 - 411PII O33 8706 3.045 0.950 18.064 0.0821 -0.0953 -0.1792 - 411PII C25 8707 3.204 0.463 17.876 -0.1406 2.7740 0.0840 - 411PII H25 8708 3.227 0.354 17.865 -1.5356 2.3497 1.3519 - 411PII O25 8709 3.316 0.544 17.842 1.8757 0.8800 2.1597 - 411PII C21 8710 3.288 0.681 17.867 -1.3593 0.9723 -1.8768 - 411PII H21 8711 3.194 0.730 17.832 -1.1141 1.9680 -1.1522 - 411PII O41 8712 3.407 0.737 17.811 0.1785 -0.1839 0.2244 - 411PII O42 8713 3.272 0.949 17.737 0.4346 0.3983 0.2608 - 411PII O43 8714 3.494 0.895 17.621 -0.1810 -0.2948 0.2609 - 411PII P44 8715 3.369 0.844 17.688 -0.1884 -0.2019 0.3248 - 411PII O45 8716 3.282 0.740 17.589 -0.1395 0.1771 -0.1143 - 411PII O46 8717 3.437 0.644 17.391 -0.1560 -0.2913 -0.1959 - 411PII O47 8718 3.278 0.853 17.366 -0.1615 0.1694 -0.2968 - 411PII P48 8719 3.310 0.719 17.426 0.2659 0.3712 -0.0633 - 411PII O49 8720 3.184 0.619 17.389 0.2755 0.4819 -0.4131 - 411PII C51 8721 3.130 0.629 17.257 -0.2711 0.2698 -0.2108 - 411PII H511 8722 3.034 0.575 17.272 -0.0253 0.1232 0.8990 - 411PII H512 8723 3.102 0.733 17.231 -1.7409 -0.8730 -3.1945 - 411PII C52 8724 3.216 0.574 17.148 -0.1248 0.1491 -0.0294 - 411PII H521 8725 3.307 0.632 17.124 -1.0989 1.4426 -0.5867 - 411PII C53 8726 3.205 0.454 17.089 -0.1272 0.0972 0.0720 - 411PII C530 8727 3.286 0.443 16.963 -0.2327 0.2197 0.0025 - 411PII H530 8728 3.366 0.366 16.972 -0.5186 0.1231 1.7561 - 411PII H531 8729 3.228 0.396 16.881 1.0167 0.6447 -1.1311 - 411PII H532 8730 3.330 0.538 16.928 -1.3840 0.4620 -0.7564 - 411PII C54 8731 3.090 0.361 17.118 -0.0734 0.0162 0.0291 - 411PII H541 8732 3.046 0.371 17.220 -1.3049 -1.5799 -0.3398 - 411PII H542 8733 3.121 0.256 17.104 0.8043 0.2669 0.0998 - 411PII C55 8734 2.972 0.390 17.025 -0.1417 0.5018 0.2660 - 411PII H551 8735 3.016 0.384 16.923 -1.5753 1.3468 -0.4164 - 411PII H552 8736 2.931 0.493 17.040 0.8142 0.6707 1.7174 - 411PII C56 8737 2.865 0.285 17.034 -0.4534 0.7991 0.0696 - 411PII H561 8738 2.812 0.287 17.130 -0.4496 -0.9869 0.1107 - 411PII C57 8739 2.826 0.194 16.943 -0.0890 0.7248 -0.0194 - 411PII C570 8740 2.697 0.124 16.972 -0.1734 0.7614 -0.3152 - 411PII H570 8741 2.720 0.017 16.958 0.6368 1.0235 -0.9584 - 411PII H571 8742 2.619 0.146 16.896 -0.4880 2.4593 0.4919 - 411PII H572 8743 2.654 0.149 17.072 0.8489 -1.2293 0.6205 - 411PII C58 8744 2.894 0.160 16.814 0.1967 0.7618 0.1171 - 411PII H581 8745 2.953 0.245 16.774 0.5563 1.4725 2.1684 - 411PII H582 8746 2.961 0.074 16.835 0.6931 1.0458 -0.2898 - 411PII C59 8747 2.813 0.118 16.691 0.3791 -0.0111 0.2675 - 411PII H591 8748 2.728 0.187 16.674 1.3489 1.7748 2.5644 - 411PII H592 8749 2.878 0.127 16.602 1.0488 0.4849 0.8207 - 411PII C60 8750 2.766 -0.025 16.699 -0.0397 0.0897 -0.2821 - 411PII H601 8751 2.794 -0.076 16.793 0.9377 1.0887 -0.0327 - 411PII C61 8752 2.683 -0.091 16.617 0.3267 -0.1736 -0.4405 - 411PII C610 8753 2.652 -0.235 16.646 1.0349 -0.2119 0.1454 - 411PII H610 8754 2.709 -0.296 16.573 2.5279 2.6633 -1.1297 - 411PII H611 8755 2.695 -0.264 16.744 -0.3461 -1.2854 0.4358 - 411PII H612 8756 2.551 -0.277 16.625 0.9455 1.4567 -2.7716 - 411PII C62 8757 2.629 -0.038 16.487 0.1500 0.1555 -0.2265 - 411PII H621 8758 2.525 -0.003 16.498 0.0615 0.5027 -2.2080 - 411PII H622 8759 2.682 0.057 16.464 1.0954 -0.9667 -2.6701 - 411PII C63 8760 2.650 -0.132 16.368 -0.2355 -0.2645 0.0339 - 411PII H631 8761 2.561 -0.198 16.370 -1.3016 1.1419 -0.7394 - 411PII H632 8762 2.743 -0.191 16.378 0.2451 0.5451 0.3237 - 411PII C64 8763 2.663 -0.055 16.240 0.0717 -0.4314 -0.0549 - 411PII H641 8764 2.735 0.028 16.243 0.1589 -0.5165 0.2277 - 411PII C65 8765 2.599 -0.077 16.124 0.3721 -0.6111 -0.1847 - 411PII C650 8766 2.634 0.001 16.001 0.6008 -0.4156 0.0147 - 411PII H650 8767 2.720 0.071 16.010 0.3769 0.0217 -1.2233 - 411PII H651 8768 2.652 -0.069 15.917 -1.8877 0.9886 -1.7072 - 411PII H652 8769 2.550 0.070 15.975 1.4518 0.4657 -0.3923 - 411PII C66 8770 2.507 -0.195 16.111 0.0036 -0.3600 0.1649 - 411PII H661 8771 2.531 -0.281 16.178 1.6329 0.1321 0.1789 - 411PII H662 8772 2.511 -0.242 16.011 -3.6461 0.3112 -0.3329 - 411PII C67 8773 2.358 -0.168 16.134 -0.0848 -0.7454 0.0328 - 411PII H671 8774 2.314 -0.269 16.150 0.9200 -1.2747 -0.5139 - 411PII H672 8775 2.353 -0.120 16.234 0.5340 0.8101 -0.6826 - 411PII C68 8776 2.280 -0.093 16.029 -0.1534 -0.2434 0.4473 - 411PII H681 8777 2.339 -0.044 15.950 -1.3769 -0.2997 -0.4936 - 411PII C69 8778 2.147 -0.086 16.018 -0.0667 -0.3369 -0.7359 - 411PII C690 8779 2.076 -0.016 15.905 0.0771 0.2901 -0.4289 - 411PII H690 8780 2.040 -0.087 15.827 -0.6726 -0.6524 0.7690 - 411PII H691 8781 1.994 0.042 15.953 -0.7823 -1.1969 -0.0650 - 411PII H692 8782 2.145 0.053 15.853 -2.8348 2.1024 -1.9351 - 411PII C70 8783 2.064 -0.154 16.123 0.5499 -0.0172 -0.0248 - 411PII H701 8784 2.126 -0.197 16.204 0.4305 1.1383 0.6710 - 411PII H702 8785 2.009 -0.067 16.164 0.1384 0.2034 -1.0615 - 411PII C71 8786 1.967 -0.267 16.085 0.1977 0.1873 0.2709 - 411PII H711 8787 1.939 -0.316 16.180 -1.3575 -0.6528 -0.6038 - 411PII H712 8788 2.013 -0.351 16.029 -0.0499 0.0231 0.3030 - 411PII C72 8789 1.840 -0.226 16.015 0.4377 -0.4351 -0.5406 - 411PII H721 8790 1.841 -0.120 15.986 0.1850 -1.1244 -3.0361 - 411PII C73 8791 1.734 -0.305 15.993 -0.0029 -0.0731 0.2560 - 411PII C730 8792 1.719 -0.451 16.029 -0.0289 0.0803 0.8520 - 411PII H730 8793 1.812 -0.497 16.070 0.2936 -0.6216 -0.6625 - 411PII H731 8794 1.698 -0.510 15.938 -1.1514 0.9007 0.5781 - 411PII H732 8795 1.632 -0.462 16.097 0.5863 0.5876 1.7260 - 411PII C74 8796 1.603 -0.259 15.936 -0.2719 -0.5173 0.5135 - 411PII H741 8797 1.589 -0.314 15.840 -0.1720 -0.9230 0.7345 - 411PII H742 8798 1.521 -0.295 16.001 0.1263 -0.6773 0.9283 - 411PII C75 8799 1.572 -0.111 15.918 -0.3363 -0.6137 -0.2220 - 411PII H751 8800 1.540 -0.067 16.015 1.4940 0.0596 0.0925 - 411PII H752 8801 1.663 -0.054 15.888 -0.4148 0.9858 2.5456 - 411PII C76 8802 1.459 -0.089 15.821 -0.2459 -0.1789 -0.2237 - 411PII H761 8803 1.500 -0.100 15.720 0.8909 1.5951 0.0307 - 411PII C77 8804 1.329 -0.058 15.835 -0.1402 0.1811 -0.0281 - 411PII C770 8805 1.237 -0.067 15.717 -0.1436 0.0729 -0.0101 - 411PII H770 8806 1.175 0.025 15.707 0.6154 0.7131 1.2192 - 411PII H771 8807 1.167 -0.152 15.728 -0.5390 -0.0105 -2.9107 - 411PII H772 8808 1.288 -0.081 15.619 -0.3649 0.4380 -0.1823 - 411PII C78 8809 1.255 -0.044 15.965 -0.4366 0.1994 -0.1953 - 411PII H781 8810 1.303 0.023 16.039 -0.5407 -0.1340 0.1636 - 411PII H782 8811 1.157 0.004 15.943 -0.6731 -0.0668 0.2746 - 411PII C79 8812 1.217 -0.175 16.033 0.1699 -0.0413 -0.3266 - 411PII H791 8813 1.309 -0.227 16.067 0.5420 1.1142 0.4118 - 411PII H792 8814 1.169 -0.240 15.956 -1.5027 -1.6255 2.0143 - 411PII C80 8815 1.115 -0.150 16.140 0.3922 -0.2823 -0.0505 - 411PII H801 8816 1.152 -0.104 16.233 -0.6052 1.1748 -0.3836 - 411PII C81 8817 0.983 -0.170 16.129 0.2645 0.4968 0.0220 - 411PII C810 8818 0.910 -0.238 16.016 0.7671 -0.0718 0.0191 - 411PII H810 8819 0.960 -0.235 15.917 1.3920 0.5423 0.3627 - 411PII H811 8820 0.810 -0.191 16.007 1.9316 2.1598 -1.5296 - 411PII H812 8821 0.897 -0.344 16.044 -1.6016 0.0903 -0.4358 - 411PII C82 8822 0.895 -0.138 16.246 0.4264 -0.2794 0.3537 - 411PII H821 8823 0.815 -0.067 16.216 0.5812 -0.0580 0.4570 - 411PII H822 8824 0.955 -0.082 16.320 0.0374 -0.6160 0.9265 - 411PII C83 8825 0.832 -0.266 16.301 -0.2205 -0.0864 0.0549 - 411PII H831 8826 0.781 -0.323 16.221 0.2108 -0.5416 0.1089 - 411PII H832 8827 0.915 -0.330 16.339 1.6575 2.9726 1.1501 - 411PII C84 8828 0.744 -0.241 16.421 -0.3456 0.1697 -0.0796 - 411PII H841 8829 0.710 -0.137 16.425 -1.8218 -0.3024 -0.2816 - 411PII C85 8830 0.717 -0.327 16.520 1.1014 0.4107 0.5278 - 411PII C850 8831 0.776 -0.465 16.527 0.1038 -0.0243 0.3871 - 411PII H850 8832 0.808 -0.509 16.430 -0.5809 0.0860 0.1008 - 411PII H851 8833 0.861 -0.466 16.598 -1.0798 -1.6019 1.7958 - 411PII H852 8834 0.697 -0.539 16.552 0.4099 -0.9507 -1.3688 - 411PII C86 8835 0.631 -0.300 16.641 0.4433 -0.2442 0.2035 - 411PII H861 8836 0.528 -0.341 16.629 -0.8517 2.6210 1.4411 - 411PII H862 8837 0.677 -0.353 16.727 1.4232 -0.4461 -0.4470 - 411PII C87 8838 0.621 -0.151 16.672 0.4565 -0.2980 0.4859 - 411PII H871 8839 0.725 -0.119 16.695 0.3729 -0.9027 1.6961 - 411PII H872 8840 0.580 -0.094 16.586 -1.6674 0.9178 2.3091 - 411PII C88 8841 0.542 -0.134 16.799 0.1506 -0.1291 0.2730 - 411PII H881 8842 0.564 -0.202 16.882 -0.2491 -1.5612 -0.7831 - 411PII C89 8843 0.440 -0.051 16.824 0.7932 0.6633 0.2578 - 411PII C890 8844 0.370 -0.061 16.957 -0.2969 -0.2290 -0.3777 - 411PII H890 8845 0.418 -0.134 17.025 -0.7399 0.2501 0.4520 - 411PII H891 8846 0.379 0.036 17.010 -0.9681 -0.8350 0.8413 - 411PII H892 8847 0.264 -0.095 16.950 -0.6786 1.0208 -0.7968 - 411PII C90 8848 0.393 0.051 16.724 0.0680 -0.1137 -0.1999 - 411PII H901 8849 0.391 0.149 16.775 -0.8464 0.2011 -0.8455 - 411PII H902 8850 0.469 0.062 16.644 0.0093 1.4722 -0.0399 - 411PII C91 8851 0.255 0.025 16.662 0.1611 0.1019 -0.4990 - 411PII H911 8852 0.177 0.028 16.741 0.8502 0.7483 0.1498 - 411PII H912 8853 0.259 -0.078 16.621 -1.0737 -0.3750 0.5671 - 411PII C92 8854 0.229 0.123 16.551 0.5923 -0.1354 -0.8019 - 411PII H921 8855 0.246 0.080 16.452 0.5919 -1.3342 -0.2960 - 411PII C93 8856 0.174 0.245 16.557 0.2268 -0.3333 -0.0614 - 411PII C94 8857 0.121 0.318 16.678 -0.1179 -0.4664 -0.1225 - 411PII H940 8858 0.011 0.312 16.680 -0.0958 -1.1447 -0.9186 - 411PII H941 8859 0.166 0.290 16.776 0.9130 -0.1697 -0.5189 - 411PII H942 8860 0.154 0.423 16.666 -2.0467 0.2698 0.9624 - 411PII C95 8861 0.172 0.327 16.431 -0.4860 -0.4127 -0.0898 - 411PII H950 8862 0.069 0.345 16.394 -0.1232 -0.7183 -1.2600 - 411PII H951 8863 0.206 0.432 16.439 0.3538 -0.7159 0.3989 - 411PII H952 8864 0.229 0.279 16.349 0.1529 -0.3473 0.3074 - 411PII N1 8865 2.962 0.923 18.272 -0.3386 0.2877 0.1749 - 411PII HN1 8866 2.922 0.860 18.338 2.0126 0.5449 1.8532 - 411PII CA1 8867 2.940 1.060 18.309 0.2826 0.5230 -0.3421 - 411PII HA1 8868 2.928 1.114 18.216 -0.8641 -0.6251 -0.8652 - 411PII CB1 8869 2.807 1.061 18.386 0.4119 0.7757 -0.1273 - 411PII HB1 8870 2.820 0.998 18.477 -0.7249 -0.8378 -1.0857 - 411PII HB2 8871 2.782 1.165 18.417 2.6414 0.8742 1.3332 - 411PII HB3 8872 2.724 1.036 18.317 0.5698 0.5218 -0.2302 - 411PII C1 8873 3.042 1.138 18.384 0.1520 0.2679 0.0953 - 411PII O1 8874 3.032 1.257 18.412 0.4743 0.4591 -0.6213 - 411PII CD1 8875 3.270 1.125 18.621 0.1359 0.1040 0.1715 - 411PII OE1 8876 3.272 1.235 18.683 0.2196 -0.2933 0.8492 - 411PII OE2 8877 3.283 1.013 18.677 -0.5615 0.1903 0.4860 - 411PII N2 8878 3.157 1.072 18.410 -0.0489 -0.2291 -0.2842 - 411PII HN2 8879 3.154 0.972 18.404 0.3131 -0.4046 2.4148 - 411PII CA2 8880 3.276 1.125 18.469 -0.2967 -0.1431 0.1407 - 411PII HA2 8881 3.287 1.228 18.430 1.2235 -0.4085 -0.1018 - 411PII CB2 8882 3.402 1.049 18.427 -0.2370 0.3554 -0.5730 - 411PII HB11 8883 3.389 0.948 18.472 -1.6650 0.0817 -1.6018 - 411PII HB21 8884 3.393 1.035 18.317 -0.3499 -0.5942 -0.4554 - 411PII CG1 8885 3.538 1.108 18.464 -0.1032 -0.1372 -0.2741 - 411PII HG11 8886 3.525 1.135 18.571 -1.4857 0.8829 -0.6943 - 411PII HG21 8887 3.613 1.026 18.456 -0.2688 0.0185 -3.4001 - 411PII C2 8888 3.577 1.233 18.392 0.0595 0.0257 0.1110 - 411PII O2 8889 3.525 1.344 18.400 -0.2085 -0.0868 -0.0841 - 411PII N3 8890 3.685 1.225 18.313 0.1516 0.0957 0.2222 - 411PII HN3 8891 3.729 1.136 18.300 -2.0034 -0.7711 -1.2488 - 411PII CA3 8892 3.745 1.332 18.240 -0.6234 0.6636 0.4153 - 411PII HA3 8893 3.835 1.282 18.209 -1.4707 -1.1415 0.8597 - 411PII CB3 8894 3.663 1.364 18.113 -0.2845 -0.4266 -0.0571 - 411PII HB13 8895 3.577 1.422 18.150 -0.1270 -1.2440 1.6185 - 411PII HB23 8896 3.727 1.420 18.041 0.3238 0.4717 1.1708 - 411PII CG2 8897 3.613 1.241 18.037 0.3999 -0.5014 -0.3914 - 411PII HG12 8898 3.518 1.214 18.088 0.8140 -1.4194 -0.1159 - 411PII HG22 8899 3.675 1.150 18.049 1.9337 0.4785 -0.8491 - 411PII CD2 8900 3.578 1.267 17.890 -0.3314 -0.1353 -0.1749 - 411PII HD12 8901 3.504 1.349 17.876 -0.6578 -0.5760 -0.9972 - 411PII HD22 8902 3.679 1.297 17.854 -0.1935 0.0105 0.3437 - 411PII CE 8903 3.537 1.146 17.807 -0.4840 -0.3244 0.1883 - 411PII HE1 8904 3.624 1.077 17.814 -0.5854 -0.3700 0.9771 - 411PII HE2 8905 3.442 1.113 17.855 -0.4876 -3.1209 -1.6784 - 411PII NZ 8906 3.505 1.182 17.667 -0.4854 -0.6870 0.1003 - 411PII HZ1 8907 3.567 1.263 17.649 -2.5584 0.6696 -0.9129 - 411PII HZ2 8908 3.409 1.205 17.635 -0.2951 1.0727 0.8014 - 411PII HZ3 8909 3.537 1.109 17.600 0.5058 -0.6965 0.5814 - 411PII C4 8910 3.805 1.443 18.319 0.2640 0.2737 0.3081 - 411PII O4 8911 3.806 1.452 18.442 -0.4838 -0.0973 0.3377 - 411PII N4 8912 3.862 1.537 18.243 0.1519 0.0581 -0.0438 - 411PII HN4 8913 3.853 1.540 18.143 3.6007 -0.8544 -0.3802 - 411PII CA4 8914 3.907 1.663 18.293 0.0065 -0.0728 0.4188 - 411PII HA4 8915 3.838 1.687 18.373 -1.6560 -2.1639 -0.3922 - 411PII CB4 8916 3.914 1.746 18.164 0.8925 0.4528 0.7905 - 411PII HB14 8917 3.991 1.695 18.102 0.2186 0.4509 -0.0461 - 411PII HB24 8918 3.819 1.730 18.109 1.9029 0.1287 -0.8707 - 411PII HB34 8919 3.939 1.853 18.177 -1.4859 0.8840 1.8842 - 411PII C5 8920 4.036 1.660 18.367 0.1395 -0.3388 0.1756 - 411PII O5 8921 4.113 1.566 18.348 -0.2263 -0.4169 -0.9333 - 411PII N5 8922 4.063 1.751 18.463 -0.0768 -0.0083 -0.0890 - 411PII HN5 8923 4.148 1.739 18.513 0.8585 -1.4299 -2.0150 - 411PII CA5 8924 3.975 1.847 18.523 -0.1243 0.0107 -0.1851 - 411PII HA5 8925 3.887 1.864 18.462 -1.8804 -2.2352 1.7161 - 411PII CB5 8926 4.055 1.977 18.540 -0.1079 0.0445 -0.5415 - 411PII HB15 8927 4.135 1.970 18.616 -0.0048 -0.8457 -0.7309 - 411PII HB25 8928 3.982 2.058 18.562 0.1209 0.2046 -0.3811 - 411PII HB35 8929 4.112 2.000 18.447 -0.7019 0.5563 -0.7889 - 411PII C6 8930 3.920 1.803 18.658 0.1474 -0.0116 -0.0768 - 411PII OT1 8931 3.992 1.799 18.761 0.2472 -0.4783 -0.1727 - 411PII OT2 8932 3.796 1.782 18.667 0.1367 -0.0160 -0.2510 - 412PII C13 8933 7.814 3.555 13.073 0.8287 -0.5274 1.1988 - 412PII H13 8934 7.788 3.536 12.967 -1.8484 -0.7519 1.9036 - 412PII O13 8935 7.954 3.540 13.084 0.8404 -0.8749 0.5942 - 412PII HO13 8936 7.973 3.578 13.170 2.0324 -2.0324 0.8381 - 412PII C14 8937 7.752 3.454 13.162 -1.3151 0.0481 0.3718 - 412PII H14 8938 7.778 3.468 13.269 -1.2687 0.4883 0.2952 - 412PII O14 8939 7.772 3.320 13.123 -0.2728 0.1242 0.6145 - 412PII HO14 8940 7.744 3.255 13.189 -1.5924 -0.4451 -0.4822 - 412PII C16 8941 7.534 3.388 13.241 0.3210 0.6479 0.2608 - 412PII H161 8942 7.428 3.417 13.223 0.6208 1.0356 -0.8818 - 412PII H162 8943 7.542 3.280 13.217 2.8555 0.6586 1.0563 - 412PII O16 8944 7.568 3.415 13.376 0.0989 -0.8281 0.6152 - 412PII HO16 8945 7.633 3.349 13.402 1.4847 0.3026 -0.0092 - 412PII C12 8946 7.771 3.693 13.103 -0.4475 -0.1648 -2.2774 - 412PII H12 8947 7.801 3.727 13.205 -0.7310 -0.8985 -1.9529 - 412PII N17 8948 7.846 3.770 13.009 1.2323 0.1255 -0.7277 - 412PII H17 8949 7.839 3.752 12.911 -0.3343 -0.3581 -0.5288 - 412PII C18 8950 7.939 3.864 13.032 0.8303 0.2898 0.2093 - 412PII O18 8951 7.969 3.908 13.143 -0.1329 0.4160 0.4227 - 412PII C19 8952 8.001 3.926 12.908 0.0023 0.9028 0.0977 - 412PII H191 8953 7.920 3.978 12.852 -1.5983 -0.2438 1.3454 - 412PII H192 8954 8.085 3.997 12.921 -0.0994 1.3183 -1.4350 - 412PII H193 8955 8.042 3.844 12.845 1.9367 1.3881 0.7436 - 412PII C11 8956 7.625 3.698 13.082 -0.9822 -0.1875 1.4406 - 412PII H11 8957 7.590 3.673 12.980 -1.0065 2.3360 0.8265 - 412PII O15 8958 7.562 3.613 13.178 -0.6808 -0.1479 1.6726 - 412PII C15 8959 7.605 3.480 13.148 -1.1196 0.3413 -1.1572 - 412PII H15 8960 7.583 3.449 13.044 -0.0091 -0.7777 -1.0615 - 412PII O24 8961 7.577 3.827 13.105 0.2698 0.5715 -0.2515 - 412PII C24 8962 7.575 3.921 12.999 1.1989 0.5443 -0.2968 - 412PII H24 8963 7.653 3.895 12.925 1.3873 0.3782 -0.0437 - 412PII C26 8964 7.642 4.164 12.966 0.0928 0.0419 0.9050 - 412PII H261 8965 7.579 4.156 12.874 1.1738 -1.1247 0.2745 - 412PII H262 8966 7.746 4.151 12.929 0.1130 1.5617 0.4077 - 412PII O26 8967 7.634 4.298 13.012 -0.0613 0.3598 -0.0536 - 412PII HO26 8968 7.546 4.308 13.048 1.0470 0.3324 2.6596 - 412PII C22 8969 7.345 3.952 12.990 -1.0838 0.2707 -1.2501 - 412PII H22 8970 7.254 3.961 12.926 -2.0392 0.6044 0.1294 - 412PII N27 8971 7.295 3.856 13.084 -0.1860 0.3503 -0.6728 - 412PII H27 8972 7.275 3.890 13.175 -0.0402 2.6172 -1.4810 - 412PII C28 8973 7.237 3.739 13.053 0.4802 -0.1370 -0.0699 - 412PII O28 8974 7.230 3.703 12.935 0.4007 -0.7621 0.1220 - 412PII C29 8975 7.177 3.652 13.162 -0.5085 -0.2495 -0.7015 - 412PII H291 8976 7.145 3.712 13.250 1.4373 2.2137 -1.6516 - 412PII H292 8977 7.085 3.610 13.116 -0.8687 2.3211 -2.3327 - 412PII H293 8978 7.245 3.571 13.197 0.4548 0.2578 -1.3749 - 412PII C23 8979 7.460 3.914 12.906 0.3457 0.1218 0.7771 - 412PII H23 8980 7.459 3.805 12.885 -0.3213 0.2123 0.3253 - 412PII O23 8981 7.484 3.983 12.785 -0.3216 -0.5846 0.2467 - 412PII C31 8982 7.398 3.937 12.680 0.3228 0.2846 -0.6662 - 412PII H31 8983 7.338 3.847 12.705 1.7262 0.3542 3.0693 - 412PII C32 8984 7.486 3.902 12.559 0.5644 -0.2168 -0.3444 - 412PII H321 8985 7.534 3.995 12.522 -0.3202 0.3835 0.0026 - 412PII H322 8986 7.565 3.830 12.589 -0.3433 -1.5400 -1.1267 - 412PII H323 8987 7.431 3.863 12.471 0.4431 1.1114 -0.8680 - 412PII C 8988 7.292 4.036 12.647 -0.2198 0.1073 0.5464 - 412PII O33 8989 7.318 4.156 12.638 -0.1669 0.0425 -0.1572 - 412PII C25 8990 7.595 4.058 13.059 1.2457 -0.1515 1.2838 - 412PII H25 8991 7.680 4.058 13.131 2.3810 -1.9149 -0.0572 - 412PII O25 8992 7.479 4.091 13.135 0.4703 -0.1535 0.0932 - 412PII C21 8993 7.371 4.088 13.041 0.1676 -0.6127 0.4466 - 412PII H21 8994 7.391 4.157 12.956 -0.5729 -0.9413 0.0152 - 412PII O41 8995 7.251 4.134 13.102 0.2887 -0.2639 0.4309 - 412PII O42 8996 7.381 4.352 13.139 0.3051 -0.7357 -0.2191 - 412PII O43 8997 7.128 4.341 13.196 -0.6527 -0.2945 -0.5069 - 412PII P44 8998 7.264 4.274 13.193 -0.3769 0.2549 -0.2668 - 412PII O45 8999 7.288 4.233 13.354 0.0525 0.0269 -0.3919 - 412PII O46 9000 7.187 3.985 13.363 -0.3605 -0.0195 -0.0048 - 412PII O47 9001 7.294 4.105 13.570 0.0468 -0.3359 -0.2862 - 412PII P48 9002 7.215 4.111 13.441 0.0961 0.0630 -0.2950 - 412PII O49 9003 7.066 4.177 13.466 -0.1402 -0.5436 -0.1114 - 412PII C51 9004 7.043 4.246 13.589 0.2244 -0.6043 -0.0031 - 412PII H511 9005 6.965 4.324 13.576 -0.0862 -0.7320 1.0997 - 412PII H512 9006 7.132 4.301 13.626 1.5291 -1.4644 -1.8757 - 412PII C52 9007 7.002 4.143 13.690 0.1796 -0.2490 0.3308 - 412PII H521 9008 7.083 4.078 13.726 -0.2200 -1.1938 -0.4497 - 412PII C53 9009 6.882 4.132 13.750 -0.3010 0.0110 -0.5827 - 412PII C530 9010 6.861 4.016 13.843 0.2911 -0.2401 -0.7515 - 412PII H530 9011 6.956 3.969 13.877 -0.5678 -0.2441 1.6259 - 412PII H531 9012 6.796 3.944 13.789 -1.2635 -0.5225 1.4581 - 412PII H532 9013 6.816 4.044 13.941 2.1717 0.6797 -0.1467 - 412PII C54 9014 6.761 4.216 13.723 -0.4207 0.0180 -0.0318 - 412PII H541 9015 6.795 4.321 13.718 0.3667 -0.1669 1.3104 - 412PII H542 9016 6.721 4.183 13.625 -1.7719 -1.8701 1.1372 - 412PII C55 9017 6.647 4.212 13.825 0.2353 0.5314 0.7092 - 412PII H551 9018 6.597 4.114 13.839 -2.2632 1.8498 1.2147 - 412PII H552 9019 6.682 4.250 13.924 -0.5758 1.0053 0.8221 - 412PII C56 9020 6.534 4.299 13.779 0.1957 0.0081 -0.1622 - 412PII H561 9021 6.516 4.305 13.670 0.7237 -1.5694 -0.3475 - 412PII C57 9022 6.436 4.353 13.853 0.2412 0.1407 -0.2087 - 412PII C570 9023 6.329 4.435 13.788 -0.0626 -0.1506 -0.0734 - 412PII H570 9024 6.337 4.446 13.677 -0.3620 1.2509 0.0395 - 412PII H571 9025 6.337 4.537 13.830 0.9212 0.0737 -0.8123 - 412PII H572 9026 6.229 4.395 13.815 0.6692 -1.4316 0.7469 - 412PII C58 9027 6.428 4.346 14.003 -1.0496 -0.0493 -0.2858 - 412PII H581 9028 6.500 4.269 14.040 0.6191 1.9682 0.6674 - 412PII H582 9029 6.325 4.313 14.029 -2.1749 2.1258 -1.9784 - 412PII C59 9030 6.439 4.471 14.091 -0.7248 -0.3304 0.0786 - 412PII H591 9031 6.355 4.543 14.077 -1.2695 -0.9317 0.2298 - 412PII H592 9032 6.524 4.535 14.058 -0.0576 -1.0679 0.3462 - 412PII C60 9033 6.445 4.423 14.233 -0.3113 0.0285 0.1789 - 412PII H601 9034 6.547 4.402 14.268 -0.0743 -0.2265 -0.6619 - 412PII C61 9035 6.348 4.395 14.321 -0.0059 -0.3211 0.4070 - 412PII C610 9036 6.378 4.328 14.452 -0.7851 -0.6866 0.4016 - 412PII H610 9037 6.316 4.380 14.529 -0.8438 1.7347 -1.2690 - 412PII H611 9038 6.336 4.225 14.456 -0.6417 -0.8851 -2.7351 - 412PII H612 9039 6.486 4.340 14.474 -0.9262 -0.8170 1.1521 - 412PII C62 9040 6.204 4.418 14.284 0.2535 0.4957 -0.0911 - 412PII H621 9041 6.160 4.452 14.380 1.0142 -0.7084 0.6716 - 412PII H622 9042 6.197 4.512 14.223 -0.7013 -1.0919 -2.4524 - 412PII C63 9043 6.121 4.304 14.225 -0.1252 0.6410 0.1629 - 412PII H631 9044 6.174 4.253 14.143 -2.4123 -0.1468 -0.8373 - 412PII H632 9045 6.035 4.351 14.171 -0.1627 2.5624 1.8737 - 412PII C64 9046 6.082 4.207 14.333 -0.3372 0.2156 -0.3003 - 412PII H641 9047 6.105 4.235 14.437 -1.0878 -0.7654 0.1323 - 412PII C65 9048 6.027 4.088 14.307 0.6195 -0.3083 0.0930 - 412PII C650 9049 6.008 4.038 14.166 0.1524 -0.2118 0.1233 - 412PII H650 9050 6.075 3.954 14.138 0.4581 0.4626 -1.1680 - 412PII H651 9051 5.903 4.002 14.156 0.3987 -0.9369 0.1070 - 412PII H652 9052 6.021 4.110 14.083 -1.9747 0.1286 0.0710 - 412PII C66 9053 5.973 3.988 14.405 0.2442 -0.1206 0.0774 - 412PII H661 9054 6.008 3.886 14.380 1.8413 0.1948 1.0311 - 412PII H662 9055 5.863 3.980 14.393 0.2347 0.3109 -0.1365 - 412PII C67 9056 6.003 3.990 14.555 -0.2490 -0.6333 0.1772 - 412PII H671 9057 5.986 3.889 14.599 -2.3835 0.0967 1.0120 - 412PII H672 9058 6.112 4.011 14.563 -0.4009 -0.5152 2.0549 - 412PII C68 9059 5.931 4.096 14.632 0.6031 -0.1017 0.2498 - 412PII H681 9060 5.988 4.190 14.632 -0.8571 0.7926 -1.2232 - 412PII C69 9061 5.805 4.091 14.678 0.3773 0.3274 -0.3412 - 412PII C690 9062 5.769 4.207 14.768 -0.0433 -0.1685 0.1348 - 412PII H690 9063 5.742 4.156 14.863 1.1653 -3.0948 -1.0718 - 412PII H691 9064 5.864 4.260 14.792 -0.1201 0.5341 -1.0792 - 412PII H692 9065 5.688 4.280 14.747 0.7211 0.8441 0.6886 - 412PII C70 9066 5.712 3.975 14.653 -0.1105 0.6910 -0.2452 - 412PII H701 9067 5.632 3.995 14.578 0.2993 -0.1054 -0.8914 - 412PII H702 9068 5.771 3.886 14.623 -2.9058 -1.4974 0.7408 - 412PII C71 9069 5.639 3.928 14.778 0.5112 0.2325 -0.0557 - 412PII H711 9070 5.706 3.933 14.867 -3.3071 -0.4812 2.8759 - 412PII H712 9071 5.610 3.822 14.762 -0.7371 0.5537 0.0218 - 412PII C72 9072 5.517 4.011 14.808 0.5604 0.2339 0.1575 - 412PII H721 9073 5.507 4.110 14.762 0.1146 -1.0861 -2.6283 - 412PII C73 9074 5.429 4.002 14.909 0.5295 -0.1558 0.0960 - 412PII C730 9075 5.439 3.890 15.009 -1.1515 -0.4508 -0.0581 - 412PII H730 9076 5.333 3.860 15.024 -1.5620 1.3667 0.7111 - 412PII H731 9077 5.486 3.910 15.108 2.7485 -0.3029 -1.9035 - 412PII H732 9078 5.500 3.806 14.968 -0.9031 0.0886 -0.8010 - 412PII C74 9079 5.320 4.104 14.924 0.5226 -0.0958 -0.3518 - 412PII H741 9080 5.367 4.203 14.907 -2.3668 0.9844 -2.1424 - 412PII H742 9081 5.273 4.103 15.025 1.1143 -2.3972 -0.0978 - 412PII C75 9082 5.202 4.102 14.827 0.3438 -0.8166 -0.1169 - 412PII H751 9083 5.152 4.201 14.830 0.4624 -0.8497 2.3463 - 412PII H752 9084 5.254 4.106 14.729 0.3423 1.7555 -0.0047 - 412PII C76 9085 5.096 3.996 14.839 0.2470 -0.6696 0.3255 - 412PII H761 9086 5.059 3.982 14.942 2.6770 -0.6436 1.1945 - 412PII C77 9087 5.066 3.909 14.743 -0.4872 -0.3343 0.2474 - 412PII C770 9088 4.966 3.799 14.768 0.0600 -0.9351 -0.1674 - 412PII H770 9089 4.941 3.785 14.876 1.9732 -4.2095 -0.1636 - 412PII H771 9090 4.992 3.701 14.725 -0.9881 -0.6771 -1.3996 - 412PII H772 9091 4.874 3.830 14.714 0.3475 -0.2693 -0.2845 - 412PII C78 9092 5.120 3.914 14.603 -0.4522 0.2247 0.2750 - 412PII H781 9093 5.231 3.905 14.611 -0.1745 1.9673 -1.3105 - 412PII H782 9094 5.101 3.819 14.549 -0.7027 0.8031 -0.6394 - 412PII C79 9095 5.078 4.031 14.514 -0.0875 -0.3052 -0.5928 - 412PII H791 9096 5.130 4.012 14.418 2.8382 0.8860 0.7498 - 412PII H792 9097 5.119 4.129 14.547 -0.5057 0.1036 -1.2741 - 412PII C80 9098 4.928 4.036 14.497 -0.0111 0.1267 -1.1581 - 412PII H801 9099 4.871 3.942 14.502 -1.2878 0.9567 -0.3829 - 412PII C81 9100 4.845 4.140 14.482 -0.1430 0.2274 0.3143 - 412PII C810 9101 4.904 4.278 14.488 0.5046 -0.0665 0.6201 - 412PII H810 9102 4.880 4.328 14.584 2.2709 -0.1041 1.0915 - 412PII H811 9103 4.859 4.343 14.411 -1.1147 0.1337 1.7426 - 412PII H812 9104 5.015 4.281 14.477 0.5105 -0.5839 0.4909 - 412PII C82 9105 4.696 4.126 14.468 -0.0711 -0.1860 -0.0617 - 412PII H821 9106 4.665 4.147 14.364 1.0505 -0.4585 -0.4576 - 412PII H822 9107 4.650 4.211 14.523 -2.0973 0.7900 -3.2579 - 412PII C83 9108 4.620 4.000 14.511 -0.2888 -0.1097 -0.2414 - 412PII H831 9109 4.664 3.906 14.471 0.8194 1.5880 -3.0488 - 412PII H832 9110 4.522 4.002 14.458 -0.8267 -0.9150 0.7175 - 412PII C84 9111 4.607 3.980 14.659 0.2194 0.8676 -0.0615 - 412PII H841 9112 4.701 3.984 14.715 1.4552 -1.7624 -1.9041 - 412PII C85 9113 4.498 3.945 14.729 0.4537 -0.0294 -0.1450 - 412PII C850 9114 4.367 3.915 14.661 0.5136 0.3080 -0.4130 - 412PII H850 9115 4.353 3.943 14.554 -0.1303 0.4657 -0.2863 - 412PII H851 9116 4.346 3.806 14.668 -1.9239 0.6649 -1.9950 - 412PII H852 9117 4.285 3.974 14.707 -0.3043 -1.6566 0.6732 - 412PII C86 9118 4.501 3.923 14.877 0.1785 0.1659 -0.1087 - 412PII H861 9119 4.606 3.918 14.911 0.0796 0.2194 0.2115 - 412PII H862 9120 4.467 3.821 14.904 1.6762 0.4510 2.9291 - 412PII C87 9121 4.432 4.037 14.953 -0.4926 -0.2751 -0.0575 - 412PII H871 9122 4.448 4.131 14.896 -1.2810 -0.0267 0.1274 - 412PII H872 9123 4.325 4.006 14.948 0.1864 -2.8049 0.9986 - 412PII C88 9124 4.456 4.063 15.099 -0.0615 0.4351 -0.2626 - 412PII H881 9125 4.562 4.088 15.113 0.1644 -0.4359 -0.3740 - 412PII C89 9126 4.378 4.042 15.205 0.4714 0.1054 0.0664 - 412PII C890 9127 4.242 3.977 15.203 0.5226 0.0115 -0.1868 - 412PII H890 9128 4.199 3.956 15.103 0.1840 2.1373 -0.4763 - 412PII H891 9129 4.161 4.031 15.256 0.7459 0.8835 -0.7274 - 412PII H892 9130 4.247 3.885 15.265 0.8854 -0.4224 -0.8559 - 412PII C90 9131 4.428 4.070 15.344 -0.0535 0.1213 0.2623 - 412PII H901 9132 4.351 4.079 15.423 -0.7204 1.5750 -0.5479 - 412PII H902 9133 4.480 4.168 15.336 -2.1206 1.2797 1.0671 - 412PII C91 9134 4.535 3.971 15.391 -0.0962 0.2163 0.5491 - 412PII H911 9135 4.629 3.995 15.336 0.4987 -0.0964 1.4526 - 412PII H912 9136 4.496 3.873 15.357 1.8997 -1.9479 4.4720 - 412PII C92 9137 4.558 3.960 15.539 0.2833 0.5932 0.5348 - 412PII H921 9138 4.605 4.048 15.584 0.0652 0.6384 0.6678 - 412PII C93 9139 4.496 3.880 15.626 -0.0518 0.0745 -0.1929 - 412PII C94 9140 4.389 3.779 15.594 -0.3453 -0.0092 1.0204 - 412PII H940 9141 4.314 3.779 15.675 -2.4214 2.8652 -0.8998 - 412PII H941 9142 4.332 3.802 15.502 -1.5667 1.5260 2.1609 - 412PII H942 9143 4.434 3.677 15.582 0.9151 0.4049 2.1949 - 412PII C95 9144 4.542 3.887 15.769 -0.2076 0.2986 -0.1511 - 412PII H950 9145 4.635 3.942 15.798 -0.2149 0.3309 -0.1715 - 412PII H951 9146 4.560 3.789 15.817 -0.5309 -0.1491 -0.9534 - 412PII H952 9147 4.462 3.931 15.832 -0.7435 -1.2012 0.2026 - 412PII N1 9148 7.169 3.987 12.620 -0.1092 -0.1173 0.4594 - 412PII HN1 9149 7.147 3.891 12.634 0.6681 -0.3586 0.0786 - 412PII CA1 9150 7.058 4.064 12.573 -0.1106 -0.3663 0.0455 - 412PII HA1 9151 7.095 4.160 12.540 -1.0147 -0.0428 -0.0322 - 412PII CB1 9152 6.988 4.001 12.452 1.0130 0.8080 -1.2192 - 412PII HB1 9153 6.885 4.035 12.431 1.7511 3.7209 -0.1779 - 412PII HB2 9154 6.982 3.891 12.465 2.3763 0.7355 -1.1416 - 412PII HB3 9155 7.048 4.016 12.360 0.4291 -2.0010 -2.0891 - 412PII C1 9156 6.967 4.079 12.690 0.0749 -0.1011 0.1512 - 412PII O1 9157 6.900 3.985 12.734 -0.0870 -0.2742 -0.4738 - 412PII CD1 9158 6.945 4.427 12.681 -0.0059 -0.5354 -0.2928 - 412PII OE1 9159 6.966 4.478 12.568 0.4669 -0.3598 -0.1209 - 412PII OE2 9160 6.852 4.468 12.756 0.8432 0.9921 -0.0495 - 412PII N2 9161 6.955 4.196 12.755 0.2625 0.0130 -0.0109 - 412PII HN2 9162 6.885 4.202 12.826 -0.0846 1.0388 -0.4273 - 412PII CA2 9163 7.032 4.315 12.735 0.4276 -0.1190 -0.1219 - 412PII HA2 9164 7.117 4.304 12.664 1.3592 -2.5476 1.3429 - 412PII CB2 9165 7.103 4.348 12.867 -0.3263 0.1108 0.2371 - 412PII HB11 9166 7.037 4.344 12.956 -0.4457 1.1980 0.1929 - 412PII HB21 9167 7.160 4.254 12.882 0.5152 0.0327 -3.3180 - 412PII CG1 9168 7.191 4.474 12.878 -0.0222 -0.0710 -0.1118 - 412PII HG11 9169 7.261 4.458 12.963 -0.0763 -1.8525 -0.3808 - 412PII HG21 9170 7.249 4.492 12.785 0.0932 1.2136 0.2059 - 412PII C2 9171 7.126 4.605 12.908 -0.2484 -0.2334 0.0962 - 412PII O2 9172 7.130 4.701 12.831 0.1069 -0.6508 -0.4151 - 412PII N3 9173 7.073 4.609 13.031 0.1748 0.2454 0.2594 - 412PII HN3 9174 7.069 4.522 13.081 0.3765 1.2607 2.0376 - 412PII CA3 9175 6.992 4.711 13.088 -0.2638 -0.0880 0.2409 - 412PII HA3 9176 6.918 4.735 13.013 -2.9886 -0.8798 2.6224 - 412PII CB3 9177 6.919 4.667 13.216 0.2400 -0.3359 0.4517 - 412PII HB13 9178 6.991 4.613 13.281 1.3986 -0.4246 -0.9179 - 412PII HB23 9179 6.889 4.758 13.273 2.0965 0.5008 0.0958 - 412PII CG2 9180 6.788 4.590 13.197 -0.0381 0.2810 -0.1473 - 412PII HG12 9181 6.720 4.609 13.283 1.1023 -1.9878 1.2361 - 412PII HG22 9182 6.739 4.632 13.106 -0.6705 0.7385 0.4018 - 412PII CD2 9183 6.802 4.438 13.183 -0.1469 0.2857 -0.2955 - 412PII HD12 9184 6.876 4.419 13.103 0.8582 0.6264 0.5554 - 412PII HD22 9185 6.702 4.409 13.144 0.3319 -0.5987 -0.8378 - 412PII CE 9186 6.848 4.369 13.312 -0.4925 0.2018 -0.2144 - 412PII HE1 9187 6.927 4.427 13.364 -1.1335 -0.0365 1.0203 - 412PII HE2 9188 6.765 4.360 13.386 -1.2597 -0.0186 -1.0877 - 412PII NZ 9189 6.909 4.238 13.280 -0.0033 0.3922 -0.0579 - 412PII HZ1 9190 6.962 4.212 13.365 1.0441 1.8872 -0.2447 - 412PII HZ2 9191 6.836 4.166 13.265 1.1780 -1.1992 1.8953 - 412PII HZ3 9192 6.973 4.247 13.198 -1.3124 -1.4683 -1.2779 - 412PII C4 9193 7.076 4.833 13.107 -0.4262 0.0410 0.1021 - 412PII O4 9194 7.191 4.823 13.147 -0.1186 0.6871 -0.6076 - 412PII N4 9195 7.020 4.954 13.085 0.3608 0.4468 0.3251 - 412PII HN4 9196 6.922 4.965 13.072 0.2352 0.9322 1.6483 - 412PII CA4 9197 7.097 5.074 13.082 0.7070 0.2195 0.3695 - 412PII HA4 9198 7.192 5.050 13.035 3.0749 3.6326 3.3711 - 412PII CB4 9199 7.127 5.137 13.219 0.3962 0.9593 0.1007 - 412PII HB14 9200 7.187 5.229 13.202 0.7158 0.7049 -0.1433 - 412PII HB24 9201 7.038 5.164 13.280 1.1856 -0.5441 1.9436 - 412PII HB34 9202 7.193 5.069 13.277 1.6136 1.8043 -0.3029 - 412PII C5 9203 7.024 5.172 12.997 0.5534 -0.0626 0.1692 - 412PII O5 9204 6.965 5.269 13.046 -0.4023 -0.5372 -0.0357 - 412PII N5 9205 7.023 5.160 12.863 0.1410 -0.7374 0.2398 - 412PII HN5 9206 6.974 5.228 12.809 0.1303 -1.4667 -0.6706 - 412PII CA5 9207 7.092 5.069 12.777 0.0509 -0.1518 -0.4496 - 412PII HA5 9208 7.062 4.971 12.809 -0.7947 0.4292 0.5561 - 412PII CB5 9209 7.243 5.098 12.786 -0.0282 -0.0827 0.8349 - 412PII HB15 9210 7.266 5.201 12.820 1.6190 -1.0579 2.7082 - 412PII HB25 9211 7.283 5.030 12.864 -0.9744 -0.4499 0.9980 - 412PII HB35 9212 7.293 5.072 12.690 0.6474 -0.6326 1.3302 - 412PII C6 9213 7.040 5.080 12.635 0.2199 0.7745 -0.4379 - 412PII OT1 9214 7.091 5.015 12.540 0.3438 0.5908 -0.2438 - 412PII OT2 9215 6.945 5.160 12.613 -0.0889 0.4706 -0.2222 - 413PII C13 9216 9.331 5.394 19.795 1.6167 -0.6434 0.7114 - 413PII H13 9217 9.384 5.317 19.854 3.9733 3.1933 3.6404 - 413PII O13 9218 9.267 5.510 19.842 0.2988 -1.0095 -0.1388 - 413PII HO13 9219 9.302 5.565 19.913 -1.4057 0.4312 -0.4324 - 413PII C14 9220 9.234 5.289 19.757 0.0038 1.0835 0.0162 - 413PII H14 9221 9.168 5.331 19.679 -1.3391 -1.0131 0.0061 - 413PII O14 9222 9.170 5.252 19.877 -0.2434 0.0401 -0.4379 - 413PII HO14 9223 9.094 5.307 19.900 -0.8931 -1.7348 1.7527 - 413PII C16 9224 9.226 5.053 19.668 0.4431 0.7968 0.1997 - 413PII H161 9225 9.156 5.002 19.738 1.9016 -4.3208 -2.0297 - 413PII H162 9226 9.158 5.106 19.598 -2.7448 -6.0499 -1.9656 - 413PII O16 9227 9.272 4.922 19.639 -0.4668 0.5657 -0.1433 - 413PII HO16 9228 9.205 4.854 19.630 2.1700 -2.3555 2.6246 - 413PII C12 9229 9.408 5.430 19.674 -0.8618 -0.0485 -0.6895 - 413PII H12 9230 9.319 5.459 19.614 -3.6873 6.8245 6.7272 - 413PII N17 9231 9.506 5.533 19.688 -0.1652 -0.6663 -0.9641 - 413PII H17 9232 9.575 5.525 19.759 -0.3837 -0.4183 -0.7278 - 413PII C18 9233 9.521 5.659 19.643 0.7051 -0.6305 -0.5872 - 413PII O18 9234 9.612 5.733 19.681 -0.4827 0.2158 0.6033 - 413PII C19 9235 9.420 5.713 19.543 0.2849 -0.4865 -0.0480 - 413PII H191 9236 9.327 5.705 19.603 2.5266 -4.9331 2.8899 - 413PII H192 9237 9.432 5.822 19.528 -0.2207 -0.1558 1.9033 - 413PII H193 9238 9.438 5.667 19.444 3.3899 -0.5107 0.5184 - 413PII C11 9239 9.482 5.312 19.623 0.9819 0.2635 1.2426 - 413PII H11 9240 9.535 5.294 19.719 1.8228 4.7635 1.6251 - 413PII O15 9241 9.389 5.209 19.590 1.1423 0.6124 -0.3325 - 413PII C15 9242 9.310 5.172 19.702 -0.0503 1.4605 -0.8767 - 413PII H15 9243 9.378 5.111 19.766 -4.5340 -3.1201 -0.4191 - 413PII O24 9244 9.556 5.315 19.504 -1.6003 0.0000 -0.4152 - 413PII C24 9245 9.538 5.390 19.385 0.4474 -0.0804 -0.7796 - 413PII H24 9246 9.463 5.465 19.418 0.6783 -1.3432 2.7366 - 413PII C26 9247 9.354 5.396 19.199 0.3123 0.1160 1.1787 - 413PII H261 9248 9.398 5.440 19.107 0.6582 -1.8807 0.3711 - 413PII H262 9249 9.274 5.343 19.144 4.5324 -4.3921 -0.7282 - 413PII O26 9250 9.266 5.489 19.260 0.1234 0.9774 -0.4392 - 413PII HO26 9251 9.188 5.434 19.263 -0.7157 2.2368 0.9256 - 413PII C22 9252 9.713 5.288 19.267 -0.8085 0.5389 -0.3352 - 413PII H22 9253 9.806 5.288 19.206 -2.5090 -1.8268 -2.9685 - 413PII N27 9254 9.740 5.195 19.372 0.0756 0.1325 -0.9365 - 413PII H27 9255 9.677 5.166 19.443 7.9697 -4.6186 4.3614 - 413PII C28 9256 9.842 5.115 19.410 -0.0735 0.7980 0.9039 - 413PII O28 9257 9.819 5.041 19.506 -0.6071 0.6534 0.6590 - 413PII C29 9258 9.962 5.101 19.319 -0.3009 0.4949 0.6561 - 413PII H291 9259 10.027 5.014 19.340 3.9612 2.9391 -2.3064 - 413PII H292 9260 9.933 5.120 19.213 0.9695 -0.6377 0.1003 - 413PII H293 9261 10.031 5.181 19.351 1.9764 -2.2106 2.5168 - 413PII C23 9262 9.663 5.420 19.312 0.8729 0.9353 0.3604 - 413PII H23 9263 9.727 5.488 19.372 -3.5153 -0.4458 6.7498 - 413PII O23 9264 9.617 5.503 19.207 -1.1423 -0.0964 0.4120 - 413PII C31 9265 9.715 5.585 19.143 0.2871 -1.1149 1.2746 - 413PII H31 9266 9.652 5.662 19.095 -2.7552 -2.3438 3.2776 - 413PII C32 9267 9.762 5.517 19.014 -0.7146 -0.8174 0.7629 - 413PII H321 9268 9.836 5.439 19.042 -1.4797 0.2350 5.7743 - 413PII H322 9269 9.677 5.446 19.019 0.4137 -2.1972 0.3981 - 413PII H323 9270 9.760 5.592 18.931 -1.4765 3.7225 4.8431 - 413PII C 9271 9.825 5.647 19.223 0.4707 -0.2374 0.3398 - 413PII O33 9272 9.809 5.710 19.327 0.2937 0.6575 -0.2342 - 413PII C25 9273 9.438 5.321 19.297 0.5678 -1.1835 -0.0378 - 413PII H25 9274 9.371 5.318 19.386 -0.5090 3.6269 -0.6545 - 413PII O25 9275 9.494 5.198 19.251 -0.1712 -1.5234 -0.0237 - 413PII C21 9276 9.614 5.221 19.179 -0.6154 0.1138 -0.2502 - 413PII H21 9277 9.570 5.274 19.092 8.9789 7.3096 -0.9160 - 413PII O41 9278 9.644 5.083 19.162 0.0385 0.2605 -0.3112 - 413PII O42 9279 9.802 5.178 18.968 0.5679 0.3477 0.4684 - 413PII O43 9280 9.653 4.976 18.934 0.8179 -0.5447 -0.2623 - 413PII P44 9281 9.741 5.054 19.029 0.1130 0.2221 -0.2451 - 413PII O45 9282 9.877 4.960 19.057 -0.2694 -0.1730 0.3172 - 413PII O46 9283 9.781 4.719 19.141 -0.3055 0.2230 -0.0249 - 413PII O47 9284 10.028 4.767 19.153 0.3277 0.2079 -0.2002 - 413PII P48 9285 9.897 4.796 19.082 0.0401 -0.1550 0.1860 - 413PII O49 9286 9.914 4.734 18.930 -0.3423 0.9247 -0.2987 - 413PII C51 9287 10.017 4.766 18.837 0.2699 0.1943 0.1406 - 413PII H511 9288 9.980 4.705 18.753 0.5592 1.2812 -0.7915 - 413PII H512 9289 10.008 4.868 18.794 -2.2159 -0.4440 -0.8141 - 413PII C52 9290 10.159 4.725 18.867 0.3312 0.3230 0.0148 - 413PII H521 9291 10.176 4.691 18.970 0.2701 0.6251 0.1244 - 413PII C53 9292 10.261 4.750 18.783 0.1954 0.4883 -0.0931 - 413PII C530 9293 10.402 4.740 18.834 0.1676 0.1015 -0.0932 - 413PII H530 9294 10.402 4.710 18.941 -1.4245 3.4682 0.8792 - 413PII H531 9295 10.469 4.823 18.802 -0.3256 1.4003 2.2094 - 413PII H532 9296 10.467 4.661 18.791 3.7972 2.4265 1.0489 - 413PII C54 9297 10.249 4.815 18.649 0.0472 0.1619 -0.2339 - 413PII H541 9298 10.334 4.886 18.643 0.3619 -0.1533 0.4786 - 413PII H542 9299 10.153 4.870 18.643 -0.4752 -0.6794 0.2694 - 413PII C55 9300 10.248 4.718 18.530 0.4169 0.4749 -0.5063 - 413PII H551 9301 10.209 4.768 18.439 2.1753 2.9050 0.1009 - 413PII H552 9302 10.179 4.635 18.558 -0.6270 2.0060 1.4817 - 413PII C56 9303 10.384 4.658 18.507 0.3391 -0.0109 0.2607 - 413PII H561 9304 10.410 4.590 18.589 -0.3204 1.5160 1.7249 - 413PII C57 9305 10.471 4.679 18.407 -0.3518 -0.3430 -0.4242 - 413PII C570 9306 10.599 4.602 18.397 -0.0451 0.1052 0.2064 - 413PII H570 9307 10.616 4.550 18.300 -1.6519 0.4838 -0.2714 - 413PII H571 9308 10.688 4.668 18.408 1.0081 -1.2875 0.0201 - 413PII H572 9309 10.607 4.527 18.478 0.1834 2.4774 2.3818 - 413PII C58 9310 10.443 4.773 18.293 0.4631 0.4351 0.0088 - 413PII H581 9311 10.358 4.841 18.316 1.2032 0.1313 3.7312 - 413PII H582 9312 10.524 4.848 18.286 -0.9757 2.0623 0.6432 - 413PII C59 9313 10.403 4.709 18.160 0.8581 0.0308 0.0902 - 413PII H591 9314 10.363 4.607 18.181 -0.1631 0.0961 -1.5029 - 413PII H592 9315 10.316 4.759 18.112 0.1381 -0.7599 0.5826 - 413PII C60 9316 10.527 4.699 18.076 0.8484 -0.3571 0.1001 - 413PII H601 9317 10.613 4.680 18.141 1.0889 0.9259 0.1563 - 413PII C61 9318 10.557 4.719 17.947 0.3015 0.3340 0.0684 - 413PII C610 9319 10.694 4.685 17.895 0.1816 -0.1721 0.0599 - 413PII H610 9320 10.767 4.636 17.962 -0.4877 -0.3710 0.6283 - 413PII H611 9321 10.691 4.618 17.806 -0.7858 -1.4336 1.0404 - 413PII H612 9322 10.740 4.778 17.855 -3.9668 0.9485 -2.1901 - 413PII C62 9323 10.459 4.754 17.839 0.0437 0.3737 0.3335 - 413PII H621 9324 10.351 4.751 17.866 0.0068 -1.1425 -0.0128 - 413PII H622 9325 10.471 4.690 17.749 -0.1793 -0.6811 1.0561 - 413PII C63 9326 10.478 4.900 17.797 0.0210 0.2507 -0.1139 - 413PII H631 9327 10.586 4.923 17.783 -0.1827 1.2665 -0.0345 - 413PII H632 9328 10.446 4.963 17.883 -1.0650 0.8233 -0.9475 - 413PII C64 9329 10.404 4.935 17.671 -0.1966 -0.6612 -0.2339 - 413PII H641 9330 10.296 4.953 17.685 -0.0820 -2.0308 2.4043 - 413PII C65 9331 10.451 4.942 17.546 -0.0958 0.1439 -0.1613 - 413PII C650 9332 10.346 4.959 17.440 -0.2722 -0.1769 -0.0188 - 413PII H650 9333 10.361 5.054 17.384 0.1515 -1.3472 -1.9152 - 413PII H651 9334 10.348 4.880 17.362 -1.9134 0.9296 -1.1901 - 413PII H652 9335 10.244 4.968 17.481 0.6121 1.0882 1.9082 - 413PII C66 9336 10.596 4.940 17.505 -0.0828 -0.0809 -0.0984 - 413PII H661 9337 10.613 4.845 17.450 1.4503 0.8967 -1.3212 - 413PII H662 9338 10.663 4.935 17.593 2.7637 -1.1243 -2.3360 - 413PII C67 9339 10.640 5.053 17.412 0.1861 0.0296 0.1647 - 413PII H671 9340 10.610 5.152 17.452 1.7101 0.1496 1.0172 - 413PII H672 9341 10.587 5.042 17.314 -0.2152 -0.1584 0.4031 - 413PII C68 9342 10.788 5.055 17.390 0.1908 -0.0848 0.1179 - 413PII H681 9343 10.843 5.001 17.469 3.3654 1.2742 -1.1365 - 413PII C69 9344 10.857 5.116 17.293 0.2188 -0.0568 0.1532 - 413PII C690 9345 11.007 5.113 17.281 0.1737 -0.1293 -0.3856 - 413PII H690 9346 11.028 5.105 17.172 1.3933 -0.7932 -0.1007 - 413PII H691 9347 11.051 5.025 17.333 0.1376 0.7997 1.2226 - 413PII H692 9348 11.039 5.209 17.326 -0.9735 1.7781 -3.5907 - 413PII C70 9349 10.796 5.194 17.180 -0.6180 -0.4764 0.3258 - 413PII H701 9350 10.689 5.211 17.204 -0.6178 -1.8560 1.2351 - 413PII H702 9351 10.800 5.131 17.088 3.2819 0.6841 -0.3347 - 413PII C71 9352 10.844 5.338 17.157 -0.2069 -0.6946 -0.1931 - 413PII H711 9353 10.756 5.401 17.136 0.2863 0.3999 1.0339 - 413PII H712 9354 10.894 5.367 17.252 -1.2944 0.3920 0.0472 - 413PII C72 9355 10.938 5.350 17.041 0.4831 0.1002 0.4598 - 413PII H721 9356 11.045 5.351 17.066 0.8960 2.6327 -1.3607 - 413PII C73 9357 10.913 5.384 16.913 -0.0645 -0.1437 0.4843 - 413PII C730 9358 10.777 5.433 16.874 0.1668 -0.1319 -0.3236 - 413PII H730 9359 10.705 5.407 16.954 -0.5188 0.7547 -0.6545 - 413PII H731 9360 10.760 5.542 16.859 1.3633 -0.3190 -3.0033 - 413PII H732 9361 10.743 5.373 16.787 -0.4847 2.0657 -1.6051 - 413PII C74 9362 11.026 5.397 16.814 -0.1961 -0.3713 0.2933 - 413PII H741 9363 10.996 5.347 16.719 0.5605 -0.0430 -0.1009 - 413PII H742 9364 11.111 5.334 16.847 -0.3829 -0.8297 -0.1179 - 413PII C75 9365 11.088 5.534 16.786 -0.5022 -0.2725 0.1130 - 413PII H751 9366 11.004 5.603 16.763 -0.6191 -0.7666 -0.9234 - 413PII H752 9367 11.135 5.579 16.876 -0.3258 3.4055 -1.8102 - 413PII C76 9368 11.199 5.535 16.686 -0.3001 0.1485 0.3211 - 413PII H761 9369 11.223 5.436 16.643 -1.3709 -0.3960 0.9667 - 413PII C77 9370 11.272 5.641 16.648 0.2562 -0.2586 0.2598 - 413PII C770 9371 11.383 5.645 16.548 0.2423 -0.0698 0.2480 - 413PII H770 9372 11.479 5.668 16.598 -0.2003 1.0712 0.5751 - 413PII H771 9373 11.368 5.723 16.470 -0.6930 -1.1620 -0.6905 - 413PII H772 9374 11.383 5.543 16.504 1.1043 -0.5017 1.2370 - 413PII C78 9375 11.249 5.779 16.703 0.0871 -0.1652 -0.0301 - 413PII H781 9376 11.153 5.789 16.758 -0.3732 -0.6051 -0.7662 - 413PII H782 9377 11.245 5.850 16.618 1.8222 0.1772 0.1632 - 413PII C79 9378 11.371 5.818 16.788 -0.4202 -0.5483 0.8612 - 413PII H791 9379 11.398 5.737 16.858 0.1042 -1.0737 0.0640 - 413PII H792 9380 11.464 5.832 16.728 0.7005 -1.7630 2.3436 - 413PII C80 9381 11.343 5.935 16.879 -0.2016 -0.1163 0.3821 - 413PII H801 9382 11.268 5.911 16.955 -2.1187 -0.1281 -1.5208 - 413PII C81 9383 11.411 6.050 16.892 -0.3578 0.0064 0.1832 - 413PII C810 9384 11.532 6.082 16.809 -0.1939 -0.2687 0.3296 - 413PII H810 9385 11.509 6.162 16.735 2.2954 0.2332 0.0941 - 413PII H811 9386 11.578 5.994 16.760 -2.2271 -1.2688 0.2235 - 413PII H812 9387 11.608 6.127 16.876 -0.2766 -0.5632 0.6405 - 413PII C82 9388 11.362 6.154 16.989 0.2607 0.4942 -0.0241 - 413PII H821 9389 11.271 6.116 17.041 0.6552 -1.1073 -0.5062 - 413PII H822 9390 11.430 6.172 17.075 -0.4576 0.5724 0.5277 - 413PII C83 9391 11.324 6.291 16.935 0.3408 0.6067 0.2080 - 413PII H831 9392 11.416 6.335 16.889 -1.4107 2.8255 -1.2177 - 413PII H832 9393 11.308 6.350 17.027 2.7025 -0.0572 1.0592 - 413PII C84 9394 11.212 6.320 16.839 0.3625 -0.6749 -0.1906 - 413PII H841 9395 11.126 6.251 16.841 -0.5061 0.4212 -0.0200 - 413PII C85 9396 11.212 6.416 16.746 -0.0199 -0.7777 -0.3061 - 413PII C850 9397 11.322 6.517 16.724 -0.8641 0.2007 -0.0502 - 413PII H850 9398 11.275 6.615 16.701 -1.9994 0.4970 3.4219 - 413PII H851 9399 11.382 6.538 16.815 -1.2220 0.4558 0.1271 - 413PII H852 9400 11.391 6.491 16.642 -0.0725 1.6498 0.1503 - 413PII C86 9401 11.105 6.438 16.643 -0.3911 -0.0010 0.2343 - 413PII H861 9402 11.069 6.543 16.646 2.1479 0.9575 -2.0430 - 413PII H862 9403 11.145 6.422 16.540 -0.9549 1.1689 -0.1593 - 413PII C87 9404 10.978 6.354 16.656 -0.3544 0.0453 0.7798 - 413PII H871 9405 11.013 6.249 16.646 -1.6574 -0.4549 1.4136 - 413PII H872 9406 10.937 6.367 16.759 0.3949 2.8963 0.7094 - 413PII C88 9407 10.867 6.369 16.557 0.6004 -0.5266 -0.3502 - 413PII H881 9408 10.835 6.473 16.539 1.3508 -0.2195 0.0862 - 413PII C89 9409 10.816 6.274 16.478 -0.0538 -0.2801 -0.2339 - 413PII C890 9410 10.854 6.128 16.485 -0.2521 -0.2960 0.4324 - 413PII H890 9411 10.771 6.057 16.465 -1.0128 0.7684 -0.1610 - 413PII H891 9412 10.924 6.101 16.403 -0.7487 -1.9692 0.5575 - 413PII H892 9413 10.899 6.099 16.583 1.0811 -2.2394 -0.7613 - 413PII C90 9414 10.702 6.303 16.384 0.1524 0.1057 -0.3665 - 413PII H901 9415 10.631 6.220 16.406 1.2014 -1.2034 -1.8906 - 413PII H902 9416 10.650 6.397 16.412 -1.7855 -0.5581 -1.6676 - 413PII C91 9417 10.734 6.315 16.235 -0.0005 0.5871 -0.3530 - 413PII H911 9418 10.638 6.345 16.188 -0.5644 -0.7730 -0.0651 - 413PII H912 9419 10.803 6.401 16.221 -0.9683 1.1042 -1.9905 - 413PII C92 9420 10.777 6.191 16.162 -0.1181 0.5198 -0.3082 - 413PII H921 9421 10.731 6.101 16.205 2.2210 0.3331 1.8057 - 413PII C93 9422 10.862 6.167 16.061 -0.1951 -0.2104 -0.2075 - 413PII C94 9423 10.941 6.270 15.986 0.3073 -0.3204 0.1870 - 413PII H940 9424 10.895 6.368 16.012 -0.6920 -0.9446 0.7496 - 413PII H941 9425 10.933 6.250 15.877 -1.7047 0.4622 0.1803 - 413PII H942 9426 11.048 6.280 16.013 0.3686 -0.9510 0.2023 - 413PII C95 9427 10.886 6.026 16.014 0.4306 -0.0231 -0.4361 - 413PII H950 9428 10.866 6.012 15.905 -1.7132 0.2908 -0.0888 - 413PII H951 9429 10.816 5.959 16.067 -0.4025 0.4606 -0.9209 - 413PII H952 9430 10.989 5.990 16.036 0.6780 1.1428 0.3380 - 413PII N1 9431 9.951 5.644 19.176 0.3495 -0.0481 -0.0189 - 413PII HN1 9432 9.971 5.610 19.085 -0.4029 -2.0189 0.5598 - 413PII CA1 9433 10.064 5.670 19.260 0.0132 0.2929 0.3268 - 413PII HA1 9434 10.155 5.664 19.202 0.6664 4.5162 0.8961 - 413PII CB1 9435 10.090 5.817 19.299 -0.1095 0.1264 1.0415 - 413PII HB1 9436 10.034 5.876 19.223 -2.0293 -2.3135 0.5192 - 413PII HB2 9437 10.197 5.840 19.316 -0.0082 1.0057 -0.8074 - 413PII HB3 9438 10.039 5.837 19.395 -2.9714 0.0500 -0.4444 - 413PII C1 9439 10.088 5.568 19.366 -0.8509 -0.2884 -0.0240 - 413PII O1 9440 10.161 5.470 19.357 0.2534 0.4817 0.5875 - 413PII CD1 9441 10.159 5.454 19.644 0.7998 0.3448 -0.4794 - 413PII OE1 9442 10.232 5.547 19.687 0.1933 0.7929 -0.4299 - 413PII OE2 9443 10.201 5.335 19.637 -0.3357 -0.0166 -1.0777 - 413PII N2 9444 10.023 5.580 19.483 -0.5306 -0.4623 0.1630 - 413PII HN2 9445 9.966 5.660 19.499 2.6382 1.7516 0.4406 - 413PII CA2 9446 10.021 5.481 19.586 0.3039 -0.2176 0.4088 - 413PII HA2 9447 9.963 5.391 19.557 -0.0562 0.2830 -0.4198 - 413PII CB2 9448 9.922 5.527 19.694 -1.0765 -0.3094 -0.8356 - 413PII HB11 9449 9.969 5.627 19.711 2.4639 -1.3508 -4.3655 - 413PII HB21 9450 9.825 5.550 19.646 -1.1468 -0.8134 -0.9194 - 413PII CG1 9451 9.916 5.418 19.801 -0.3839 0.0242 -0.4380 - 413PII HG11 9452 10.013 5.405 19.854 -0.7771 3.9132 1.2362 - 413PII HG21 9453 9.890 5.322 19.751 -1.3736 2.2427 -4.2379 - 413PII C2 9454 9.807 5.455 19.895 0.0343 0.2976 -0.0663 - 413PII O2 9455 9.694 5.405 19.895 0.1184 0.1186 -0.2711 - 413PII N3 9456 9.845 5.547 19.986 0.3001 0.4959 -0.3598 - 413PII HN3 9457 9.939 5.578 19.995 0.6498 -1.4258 2.6190 - 413PII CA3 9458 9.761 5.603 20.087 0.0662 -0.5780 0.0426 - 413PII HA3 9459 9.665 5.604 20.038 -2.2495 -2.9095 4.4027 - 413PII CB3 9460 9.796 5.743 20.141 0.2706 -0.5129 -0.2791 - 413PII HB13 9461 9.717 5.799 20.195 0.2557 0.6355 -1.4645 - 413PII HB23 9462 9.797 5.792 20.042 3.3791 0.3039 0.1417 - 413PII CG2 9463 9.931 5.748 20.214 0.0616 -0.0594 0.0922 - 413PII HG12 9464 9.911 5.724 20.320 2.9228 1.3276 0.9213 - 413PII HG22 9465 10.006 5.675 20.175 -2.3020 -1.2420 -2.3400 - 413PII CD2 9466 9.997 5.885 20.203 0.4137 -0.2301 -0.0011 - 413PII HD12 9467 9.941 5.963 20.260 -3.4707 1.0635 -5.5726 - 413PII HD22 9468 9.987 5.915 20.097 2.3170 0.4433 -0.0002 - 413PII CE 9469 10.148 5.889 20.225 0.3454 -0.1419 0.4234 - 413PII HE1 9470 10.162 5.832 20.320 -2.0405 0.1171 0.9348 - 413PII HE2 9471 10.208 5.837 20.147 -1.4443 -1.1953 -0.2492 - 413PII NZ 9472 10.202 6.026 20.230 -1.0438 0.4201 -0.0493 - 413PII HZ1 9473 10.305 6.030 20.239 -0.7923 -3.4030 -1.2836 - 413PII HZ2 9474 10.174 6.072 20.320 -3.8549 -0.9536 -0.2289 - 413PII HZ3 9475 10.171 6.077 20.145 0.5303 1.6395 0.0799 - 413PII C4 9476 9.744 5.517 20.208 -0.7212 -0.0117 0.3189 - 413PII O4 9477 9.646 5.520 20.281 -0.9305 -0.5759 0.0832 - 413PII N4 9478 9.840 5.423 20.220 -0.6051 0.0974 0.2316 - 413PII HN4 9479 9.930 5.424 20.178 -0.2576 1.5184 1.0031 - 413PII CA4 9480 9.842 5.301 20.296 0.0880 0.4603 0.7924 - 413PII HA4 9481 9.901 5.318 20.385 2.5149 -3.8070 -0.0014 - 413PII CB4 9482 9.917 5.192 20.218 -0.7251 0.5886 -0.1460 - 413PII HB14 9483 9.875 5.166 20.118 -2.6241 0.3871 0.6982 - 413PII HB24 9484 9.943 5.103 20.279 -0.2161 -1.1667 -2.8613 - 413PII HB34 9485 10.011 5.249 20.206 -3.5959 5.6877 1.4563 - 413PII C5 9486 9.720 5.244 20.359 -0.3243 0.2353 -0.1624 - 413PII O5 9487 9.694 5.270 20.477 -1.1844 -0.0061 -0.3109 - 413PII N5 9488 9.624 5.177 20.294 0.2492 -0.5062 -0.2445 - 413PII HN5 9489 9.549 5.147 20.353 0.0658 2.8452 1.2274 - 413PII CA5 9490 9.601 5.155 20.155 -0.1833 0.1934 -0.2845 - 413PII HA5 9491 9.684 5.160 20.086 -0.7474 0.7125 -0.9108 - 413PII CB5 9492 9.495 5.260 20.118 -0.3803 0.0029 -0.2830 - 413PII HB15 9493 9.551 5.353 20.090 -3.0884 1.6442 -0.2966 - 413PII HB25 9494 9.449 5.227 20.022 1.2861 -2.2839 -0.3079 - 413PII HB35 9495 9.416 5.270 20.195 -1.5720 -1.4396 -1.3100 - 413PII C6 9496 9.552 5.011 20.139 0.1041 0.0649 0.0405 - 413PII OT1 9497 9.443 4.973 20.188 0.1642 -0.7104 -0.4244 - 413PII OT2 9498 9.630 4.924 20.092 -0.2474 0.2218 -0.8400 - 414POPE N 9499 11.345 7.449 18.769 -0.1326 0.0116 0.3985 - 414POPE HN1 9500 11.340 7.379 18.692 -0.4840 -0.0992 0.5246 - 414POPE HN2 9501 11.287 7.533 18.748 -0.5819 -0.7583 -1.4558 - 414POPE HN3 9502 11.301 7.404 18.851 0.3050 -0.2191 0.5125 - 414POPE C12 9503 11.480 7.506 18.807 0.0890 -0.1191 -0.1920 - 414POPE H12A 9504 11.542 7.495 18.715 2.5355 1.6676 1.2588 - 414POPE H12B 9505 11.478 7.616 18.823 -0.9480 -0.3101 0.9735 - 414POPE C11 9506 11.552 7.433 18.920 0.3604 -0.0079 -0.2868 - 414POPE H11A 9507 11.489 7.432 19.012 -1.0675 -0.7552 -1.2755 - 414POPE H11B 9508 11.646 7.482 18.953 -0.3616 0.1633 1.5705 - 414POPE P 9509 11.653 7.183 18.961 0.2056 -0.3312 0.3260 - 414POPE O13 9510 11.549 7.127 19.051 -0.2055 -0.1256 -0.0378 - 414POPE O14 9511 11.779 7.231 19.022 0.0067 -0.1386 0.5785 - 414POPE O11 9512 11.687 7.065 18.858 -0.3778 0.0331 -0.2879 - 414POPE O12 9513 11.580 7.299 18.879 -0.3104 -0.4319 0.6276 - 414POPE C1 9514 11.667 7.076 18.716 0.1143 0.6425 -0.3130 - 414POPE HA 9515 11.746 7.016 18.667 0.1979 -0.0497 0.6534 - 414POPE HB 9516 11.675 7.181 18.681 0.1368 0.7008 -0.1448 - 414POPE C2 9517 11.530 7.017 18.677 0.3959 -0.0289 -0.2767 - 414POPE HS 9518 11.469 7.052 18.763 0.1899 0.9464 -0.8236 - 414POPE O21 9519 11.529 6.874 18.664 0.2649 -0.1058 0.5312 - 414POPE C21 9520 11.432 6.813 18.733 -0.0387 -0.3576 -0.1144 - 414POPE O22 9521 11.376 6.857 18.831 0.1514 -0.2131 -0.0677 - 414POPE C22 9522 11.399 6.682 18.663 -0.6209 -0.3883 0.2336 - 414POPE H2R 9523 11.288 6.682 18.656 -0.6127 -0.0677 0.0793 - 414POPE H2S 9524 11.440 6.687 18.560 -0.7992 1.2961 0.2448 - 414POPE C3 9525 11.471 7.081 18.551 0.5457 -0.9322 -0.8131 - 414POPE HX 9526 11.531 7.041 18.466 -1.1648 -1.1969 -1.8959 - 414POPE HY 9527 11.478 7.192 18.546 0.5275 -0.9681 -1.8726 - 414POPE O31 9528 11.335 7.040 18.542 0.1821 0.1637 -0.3817 - 414POPE C31 9529 11.237 7.125 18.571 0.1154 -0.2098 0.4762 - 414POPE O32 9530 11.247 7.229 18.635 0.3045 -0.1268 0.3158 - 414POPE C32 9531 11.100 7.060 18.551 0.1605 -0.2464 0.3112 - 414POPE H2X 9532 11.034 7.149 18.546 1.3057 0.5819 -0.3270 - 414POPE H2Y 9533 11.077 6.999 18.640 1.1091 0.3517 0.9848 - 414POPE C23 9534 11.467 6.559 18.723 -0.3426 -0.4105 -0.1340 - 414POPE H3R 9535 11.448 6.559 18.833 0.4775 1.3895 -0.0022 - 414POPE H3S 9536 11.421 6.464 18.690 1.9389 -0.9493 -1.7121 - 414POPE C24 9537 11.620 6.553 18.716 -0.2864 0.5949 0.1079 - 414POPE H4R 9538 11.648 6.460 18.769 -1.0095 1.8073 2.6077 - 414POPE H4S 9539 11.656 6.647 18.762 1.0644 0.1062 0.0210 - 414POPE C25 9540 11.696 6.553 18.583 -0.7250 0.0309 -0.1682 - 414POPE H5R 9541 11.698 6.659 18.550 1.2888 0.3653 1.0012 - 414POPE H5S 9542 11.802 6.523 18.597 -0.5409 1.2031 0.9577 - 414POPE C26 9543 11.637 6.453 18.483 -0.3728 -0.3112 -0.0364 - 414POPE H6R 9544 11.536 6.487 18.455 -0.5210 -1.0691 -0.3847 - 414POPE H6S 9545 11.625 6.361 18.544 -1.5708 -0.4589 -0.5042 - 414POPE C27 9546 11.722 6.431 18.358 0.0689 -0.4268 0.2850 - 414POPE H7R 9547 11.802 6.356 18.374 0.8820 0.8637 2.3298 - 414POPE H7S 9548 11.769 6.529 18.335 1.3878 -1.3708 -1.0752 - 414POPE C28 9549 11.638 6.395 18.234 -0.0280 0.1621 0.1654 - 414POPE H8R 9550 11.564 6.478 18.230 0.5944 0.7788 1.1755 - 414POPE H8S 9551 11.710 6.395 18.150 0.3191 0.8837 0.4617 - 414POPE C29 9552 11.573 6.260 18.236 0.0340 0.1383 0.3897 - 414POPE H91 9553 11.476 6.260 18.287 -0.9832 -0.4578 -1.5099 - 414POPE C210 9554 11.633 6.142 18.213 -0.1997 0.1077 -0.0482 - 414POPE H101 9555 11.581 6.046 18.223 -0.2458 0.2379 0.9650 - 414POPE C211 9556 11.773 6.113 18.166 -0.1269 0.0204 0.2266 - 414POPE H11R 9557 11.844 6.194 18.192 -0.1124 0.2730 -0.5971 - 414POPE H11S 9558 11.780 6.102 18.056 0.5197 0.7677 0.1879 - 414POPE C212 9559 11.827 5.982 18.224 -0.8131 -0.2025 0.3700 - 414POPE H12R 9560 11.765 5.908 18.170 -0.3025 0.1058 -0.6651 - 414POPE H12S 9561 11.932 5.955 18.198 -1.2029 0.3856 -1.8667 - 414POPE C213 9562 11.819 5.956 18.374 -0.1482 0.6663 0.5395 - 414POPE H13R 9563 11.865 6.046 18.421 -0.9955 0.4247 1.8335 - 414POPE H13S 9564 11.711 5.956 18.397 -0.3130 2.7494 -0.2568 - 414POPE C214 9565 11.893 5.829 18.419 -0.2543 0.2940 -0.3361 - 414POPE H14R 9566 12.001 5.835 18.393 -0.4853 1.3494 -1.0730 - 414POPE H14S 9567 11.859 5.742 18.359 -1.6250 0.6795 -0.1023 - 414POPE C215 9568 11.873 5.801 18.568 0.4456 -0.2212 -0.3410 - 414POPE H15R 9569 11.904 5.886 18.631 -0.0017 0.7410 -1.4347 - 414POPE H15S 9570 11.762 5.801 18.581 0.6461 0.7558 1.3489 - 414POPE C216 9571 11.916 5.664 18.621 0.4290 -0.1154 -0.0520 - 414POPE H16R 9572 11.893 5.672 18.729 3.1343 0.2132 0.5116 - 414POPE H16S 9573 12.026 5.652 18.617 0.4277 0.4449 -1.7354 - 414POPE C217 9574 11.849 5.537 18.568 -0.4457 0.1869 0.3368 - 414POPE H17R 9575 11.881 5.531 18.462 -0.3223 -0.5855 0.4232 - 414POPE H17S 9576 11.738 5.547 18.574 -0.5820 -0.2409 -1.3628 - 414POPE C218 9577 11.898 5.412 18.640 -0.0401 0.2748 0.1975 - 414POPE H18R 9578 11.854 5.321 18.595 -0.5993 0.3175 0.6469 - 414POPE H18S 9579 11.864 5.418 18.746 -2.6372 -0.7091 -0.5747 - 414POPE H18T 9580 12.009 5.411 18.637 -0.0509 -1.6509 0.4012 - 414POPE C33 9581 11.088 6.976 18.424 -0.0033 0.0954 0.0917 - 414POPE H3X 9582 10.998 6.911 18.426 0.5704 -0.6974 0.1992 - 414POPE H3Y 9583 11.173 6.906 18.412 -0.2117 0.0750 -1.2708 - 414POPE C34 9584 11.087 7.049 18.289 0.4823 0.1508 0.1297 - 414POPE H4X 9585 11.145 7.143 18.304 -0.8886 1.0511 -0.1986 - 414POPE H4Y 9586 10.980 7.073 18.270 0.7091 2.1393 1.2257 - 414POPE C35 9587 11.131 6.977 18.162 -0.1779 -0.1014 0.0313 - 414POPE H5X 9588 11.093 6.873 18.162 -1.9606 0.5512 1.7952 - 414POPE H5Y 9589 11.242 6.965 18.165 -0.2261 -0.9033 -1.4429 - 414POPE C36 9590 11.103 7.047 18.029 0.5645 0.3915 0.1426 - 414POPE H6X 9591 11.152 7.147 18.036 -2.1375 1.6679 0.7314 - 414POPE H6Y 9592 10.993 7.053 18.017 0.4949 -1.8645 -0.3242 - 414POPE C37 9593 11.150 6.970 17.905 0.5090 0.6361 -0.0313 - 414POPE H7X 9594 11.115 6.865 17.906 2.2975 0.0555 0.3416 - 414POPE H7Y 9595 11.261 6.964 17.898 0.2895 -4.3355 0.6239 - 414POPE C38 9596 11.106 7.032 17.772 0.2337 0.2517 -0.1338 - 414POPE H8X 9597 11.146 7.136 17.767 -0.0371 0.2887 -1.4381 - 414POPE H8Y 9598 10.995 7.037 17.770 0.2613 0.6772 -0.8230 - 414POPE C39 9599 11.172 6.960 17.654 -0.3969 -0.3595 -0.0978 - 414POPE H9X 9600 11.137 6.856 17.668 -1.9433 0.1652 -0.0583 - 414POPE H9Y 9601 11.282 6.971 17.668 -1.1630 5.1289 1.9162 - 414POPE C310 9602 11.124 7.005 17.516 -0.3097 -0.1502 -0.0595 - 414POPE H10X 9603 11.197 7.010 17.432 -1.1514 -2.2186 -0.9177 - 414POPE H10Y 9604 11.076 7.104 17.532 -1.4556 -0.4425 -1.6363 - 414POPE C311 9605 11.026 6.904 17.457 0.0446 -0.5662 0.0668 - 414POPE H11X 9606 10.956 6.872 17.537 0.1721 -0.9309 0.0273 - 414POPE H11Y 9607 10.971 6.961 17.379 4.0264 0.4867 -1.9909 - 414POPE C312 9608 11.079 6.770 17.404 0.1388 -0.4825 -0.0542 - 414POPE H12X 9609 11.131 6.712 17.483 -0.3712 -0.5838 0.2161 - 414POPE H12Y 9610 10.994 6.702 17.381 0.4105 -0.8185 -0.0559 - 414POPE C313 9611 11.166 6.778 17.278 0.3498 0.2435 0.1328 - 414POPE H13X 9612 11.217 6.683 17.252 0.2726 -0.5314 2.7887 - 414POPE H13Y 9613 11.239 6.857 17.306 0.8615 -0.2349 0.1507 - 414POPE C314 9614 11.086 6.827 17.158 -0.2295 -0.0694 0.4027 - 414POPE H14X 9615 11.042 6.928 17.173 0.6771 0.6272 -1.5724 - 414POPE H14Y 9616 11.000 6.758 17.143 -1.3735 1.1412 1.2784 - 414POPE C315 9617 11.170 6.831 17.030 0.3618 -0.3182 0.7843 - 414POPE H15X 9618 11.110 6.863 16.943 -1.7742 -1.0395 1.9966 - 414POPE H15Y 9619 11.199 6.726 17.008 -0.9084 0.0379 -2.5863 - 414POPE C316 9620 11.300 6.912 17.029 0.0129 0.2349 -0.2021 - 414POPE H16X 9621 11.354 6.908 16.932 -0.7149 2.4344 -0.6716 - 414POPE H16Y 9622 11.285 7.018 17.059 0.9795 0.6931 -1.3428 - 414POPE H16Z 9623 11.368 6.864 17.104 -0.8568 -1.9308 -0.7750 - 415POPE N 9624 5.160 7.433 18.142 -0.4771 -0.2611 0.4089 - 415POPE HN1 9625 5.081 7.372 18.112 -0.2712 1.1217 -2.9521 - 415POPE HN2 9626 5.221 7.449 18.059 0.7067 0.4361 1.4220 - 415POPE HN3 9627 5.216 7.380 18.212 -0.5074 0.0653 0.6941 - 415POPE C12 9628 5.109 7.561 18.203 0.3670 0.2419 0.0811 - 415POPE H12A 9629 5.194 7.598 18.264 -1.3598 2.6766 1.0191 - 415POPE H12B 9630 5.033 7.538 18.281 1.8797 -0.2898 1.3934 - 415POPE C11 9631 5.073 7.658 18.091 0.5398 0.1562 -0.0745 - 415POPE H11A 9632 4.991 7.610 18.032 2.1362 -1.4343 -0.9942 - 415POPE H11B 9633 5.157 7.664 18.019 1.2634 -0.9213 0.7036 - 415POPE P 9634 5.127 7.910 18.169 0.0251 0.1180 -0.0503 - 415POPE O13 9635 5.047 8.028 18.209 -0.1018 -0.1971 0.6252 - 415POPE O14 9636 5.237 7.868 18.259 0.2372 -0.2201 -0.4641 - 415POPE O11 9637 5.196 7.937 18.027 0.1191 0.1445 0.0018 - 415POPE O12 9638 5.030 7.788 18.133 0.1554 -0.0591 0.1937 - 415POPE C1 9639 5.121 7.978 17.912 0.4300 0.1679 -0.2055 - 415POPE HA 9640 5.031 7.913 17.906 1.5360 -1.5215 1.5341 - 415POPE HB 9641 5.080 8.081 17.928 -2.6284 -1.0313 -0.2423 - 415POPE C2 9642 5.205 7.965 17.784 0.5700 0.2378 -0.1047 - 415POPE HS 9643 5.290 8.035 17.792 -0.2398 1.3545 -1.3503 - 415POPE O21 9644 5.126 8.006 17.673 0.1394 -0.1390 0.0569 - 415POPE C21 9645 5.110 8.137 17.653 0.9902 -0.0484 -0.0019 - 415POPE O22 9646 5.158 8.228 17.718 0.0604 0.4303 0.0251 - 415POPE C22 9647 5.048 8.154 17.515 -0.1991 0.1330 0.5377 - 415POPE H2R 9648 4.983 8.066 17.490 1.5965 -1.1798 0.4606 - 415POPE H2S 9649 5.133 8.141 17.445 -0.8771 1.9593 -0.6260 - 415POPE C3 9650 5.245 7.816 17.778 -0.2278 0.0232 -0.3475 - 415POPE HX 9651 5.153 7.754 17.783 0.0129 -0.3858 -1.0325 - 415POPE HY 9652 5.293 7.799 17.877 0.4025 1.7708 -0.3498 - 415POPE O31 9653 5.336 7.786 17.672 0.7639 -0.6495 0.6844 - 415POPE C31 9654 5.291 7.710 17.571 0.3529 -0.1011 0.4575 - 415POPE O32 9655 5.177 7.669 17.564 0.1900 0.2870 0.8534 - 415POPE C32 9656 5.406 7.683 17.475 0.2378 0.0285 0.2792 - 415POPE H2X 9657 5.472 7.623 17.542 0.6114 -0.6642 -0.7025 - 415POPE H2Y 9658 5.459 7.780 17.463 -1.1460 0.9047 1.2260 - 415POPE C23 9659 4.982 8.288 17.481 -0.5744 -0.2701 -0.2966 - 415POPE H3R 9660 4.965 8.300 17.372 -0.2256 0.2593 -0.2892 - 415POPE H3S 9661 5.055 8.367 17.508 0.6350 -1.4707 0.0055 - 415POPE C24 9662 4.851 8.315 17.554 -0.1574 0.3625 0.2139 - 415POPE H4R 9663 4.784 8.227 17.546 0.4908 0.1092 -2.4553 - 415POPE H4S 9664 4.880 8.331 17.660 0.1972 -2.0783 0.4761 - 415POPE C25 9665 4.778 8.444 17.514 -0.0591 0.3875 0.0987 - 415POPE H5R 9666 4.843 8.531 17.491 -0.1654 0.7585 1.2035 - 415POPE H5S 9667 4.713 8.466 17.601 1.4560 0.6980 1.1352 - 415POPE C26 9668 4.680 8.413 17.400 -0.3123 -0.1943 0.4627 - 415POPE H6R 9669 4.731 8.410 17.301 1.3117 0.9887 1.2440 - 415POPE H6S 9670 4.625 8.320 17.427 -1.6270 0.3396 -0.3952 - 415POPE C27 9671 4.581 8.529 17.392 -0.2936 -0.1738 0.3366 - 415POPE H7R 9672 4.526 8.550 17.487 1.0302 1.3133 0.7851 - 415POPE H7S 9673 4.633 8.625 17.369 0.8264 -0.9003 -0.1542 - 415POPE C28 9674 4.475 8.500 17.286 0.1204 0.4074 -0.2339 - 415POPE H8R 9675 4.403 8.584 17.299 0.9188 1.2609 -1.3072 - 415POPE H8S 9676 4.524 8.501 17.186 -1.4740 1.8562 -1.0221 - 415POPE C29 9677 4.398 8.371 17.295 -0.3562 0.6895 -0.1261 - 415POPE H91 9678 4.330 8.357 17.381 0.0649 2.6446 0.5410 - 415POPE C210 9679 4.402 8.271 17.207 0.4923 0.1914 0.4925 - 415POPE H101 9680 4.324 8.193 17.210 -0.8327 1.3713 -2.6504 - 415POPE C211 9681 4.492 8.258 17.088 -0.1339 0.7180 -0.0478 - 415POPE H11R 9682 4.587 8.314 17.096 0.4519 -0.1338 -0.9561 - 415POPE H11S 9683 4.528 8.154 17.073 -0.3744 0.7094 -0.6388 - 415POPE C212 9684 4.405 8.300 16.969 -0.2009 -0.1410 -0.3075 - 415POPE H12R 9685 4.359 8.402 16.968 -1.0374 -0.5126 -0.9837 - 415POPE H12S 9686 4.473 8.307 16.882 2.2092 -1.4344 1.4856 - 415POPE C213 9687 4.296 8.202 16.924 -0.0865 -0.1534 -0.5518 - 415POPE H13R 9688 4.218 8.252 16.862 -1.3388 -0.8425 0.4854 - 415POPE H13S 9689 4.240 8.171 17.014 2.2378 0.2676 1.0483 - 415POPE C214 9690 4.350 8.088 16.838 0.1711 -0.1293 -0.4332 - 415POPE H14R 9691 4.423 8.036 16.904 -1.3114 1.4109 2.4112 - 415POPE H14S 9692 4.266 8.017 16.817 1.9756 -2.0035 -1.4031 - 415POPE C215 9693 4.427 8.121 16.710 -0.4788 -0.0419 -0.8252 - 415POPE H15R 9694 4.436 8.028 16.649 0.0027 0.4470 -1.4904 - 415POPE H15S 9695 4.531 8.141 16.747 -0.5990 0.1980 -0.5942 - 415POPE C216 9696 4.373 8.236 16.626 -0.3159 0.9521 0.4481 - 415POPE H16R 9697 4.383 8.322 16.696 0.1663 0.6029 0.8118 - 415POPE H16S 9698 4.268 8.213 16.597 0.7701 -0.1806 -2.6258 - 415POPE C217 9699 4.460 8.254 16.502 -0.0935 -0.1042 0.4640 - 415POPE H17R 9700 4.451 8.168 16.432 3.1396 -1.0729 1.2124 - 415POPE H17S 9701 4.419 8.339 16.445 -0.9204 -0.1944 0.9223 - 415POPE C218 9702 4.608 8.280 16.532 -0.0945 0.2250 0.1616 - 415POPE H18R 9703 4.667 8.188 16.551 1.1595 1.2222 1.1238 - 415POPE H18S 9704 4.621 8.348 16.619 1.1226 0.4171 -0.1747 - 415POPE H18T 9705 4.659 8.328 16.445 0.6680 0.5485 0.7902 - 415POPE C33 9706 5.383 7.600 17.349 0.2256 -0.0788 0.3524 - 415POPE H3X 9707 5.344 7.498 17.372 -0.4416 0.4758 1.6603 - 415POPE H3Y 9708 5.483 7.574 17.308 -0.6800 -3.1695 0.1100 - 415POPE C34 9709 5.290 7.670 17.250 -0.0056 -0.3269 0.3956 - 415POPE H4X 9710 5.186 7.662 17.288 -0.5442 1.0405 -0.8338 - 415POPE H4Y 9711 5.294 7.611 17.155 1.5527 1.0132 -0.3672 - 415POPE C35 9712 5.317 7.813 17.205 0.2777 -0.4228 0.2349 - 415POPE H5X 9713 5.313 7.883 17.291 1.6832 0.8522 -0.7429 - 415POPE H5Y 9714 5.245 7.842 17.125 1.7156 -2.6816 -1.8969 - 415POPE C36 9715 5.460 7.815 17.151 0.1572 -0.0861 -0.0735 - 415POPE H6X 9716 5.533 7.790 17.232 0.1557 -0.6494 -0.2359 - 415POPE H6Y 9717 5.465 7.733 17.076 1.1894 -1.0806 1.0816 - 415POPE C37 9718 5.494 7.947 17.081 -0.1421 0.1879 0.3020 - 415POPE H7X 9719 5.438 7.959 16.987 -1.0108 0.1434 0.8192 - 415POPE H7Y 9720 5.487 8.032 17.153 2.0506 -0.5432 1.4230 - 415POPE C38 9721 5.644 7.942 17.047 -0.2498 -0.4652 -0.0610 - 415POPE H8X 9722 5.690 8.043 17.053 -1.1522 0.1100 -2.8646 - 415POPE H8Y 9723 5.690 7.891 17.135 1.4822 1.2887 0.0316 - 415POPE C39 9724 5.681 7.861 16.923 -0.0994 -0.1259 -0.2324 - 415POPE H9X 9725 5.618 7.769 16.920 0.1336 -0.3016 0.1390 - 415POPE H9Y 9726 5.787 7.827 16.933 1.3470 4.6074 0.9158 - 415POPE C310 9727 5.658 7.948 16.799 0.1150 0.1752 -0.0718 - 415POPE H10X 9728 5.645 7.848 16.753 2.5097 0.6291 -1.7645 - 415POPE H10Y 9729 5.738 8.005 16.852 -1.1480 3.0835 -1.2891 - 415POPE C311 9730 5.762 7.974 16.689 0.0600 -0.1786 -0.2132 - 415POPE H11X 9731 5.806 8.075 16.684 0.0643 -0.3692 -3.7149 - 415POPE H11Y 9732 5.712 7.965 16.590 -0.6458 -1.3901 0.2463 - 415POPE C312 9733 5.875 7.871 16.682 0.3373 0.1060 0.1069 - 415POPE H12X 9734 5.835 7.778 16.728 0.9657 0.1261 0.6909 - 415POPE H12Y 9735 5.905 7.849 16.577 4.3095 -0.9494 1.4327 - 415POPE C313 9736 6.002 7.901 16.762 -0.2198 0.5795 0.8163 - 415POPE H13X 9737 5.967 7.960 16.849 -0.3398 0.7929 0.6122 - 415POPE H13Y 9738 6.054 7.811 16.800 -1.5114 -0.1975 0.7719 - 415POPE C314 9739 6.107 7.982 16.687 -0.2715 -0.2033 -0.1214 - 415POPE H14X 9740 6.143 7.926 16.598 -0.3417 -0.3648 -0.0426 - 415POPE H14Y 9741 6.046 8.072 16.660 -0.1446 0.3613 1.4943 - 415POPE C315 9742 6.213 8.032 16.785 0.0623 -0.8350 -0.1550 - 415POPE H15X 9743 6.266 8.115 16.733 0.3660 -0.4336 0.8094 - 415POPE H15Y 9744 6.169 8.084 16.873 1.8637 -0.4231 0.5252 - 415POPE C316 9745 6.311 7.919 16.817 0.3630 -0.4987 0.1257 - 415POPE H16X 9746 6.339 7.853 16.733 -0.5017 0.4479 -0.9053 - 415POPE H16Y 9747 6.262 7.849 16.888 0.3280 -0.6966 -0.0821 - 415POPE H16Z 9748 6.404 7.956 16.865 -0.2421 -0.8890 1.6432 - 416POPE N 9749 7.703 9.368 18.311 -0.0396 0.8169 0.7328 - 416POPE HN1 9750 7.685 9.267 18.328 -0.7772 0.8790 0.3003 - 416POPE HN2 9751 7.617 9.425 18.316 -0.9002 -0.0510 -3.6407 - 416POPE HN3 9752 7.761 9.410 18.387 0.1708 0.1160 0.9598 - 416POPE C12 9753 7.788 9.384 18.187 0.1854 0.2421 0.8024 - 416POPE H12A 9754 7.777 9.298 18.118 0.9855 1.9278 -1.4312 - 416POPE H12B 9755 7.895 9.385 18.218 0.8440 2.1042 -1.5569 - 416POPE C11 9756 7.760 9.522 18.129 -0.0941 -0.0656 0.1906 - 416POPE H11A 9757 7.657 9.530 18.089 0.1321 -0.5126 -0.4896 - 416POPE H11B 9758 7.830 9.528 18.042 -1.2883 -2.3265 -0.9216 - 416POPE P 9759 7.688 9.741 18.265 0.1961 0.4725 -0.0600 - 416POPE O13 9760 7.755 9.833 18.360 0.2971 0.2780 0.0553 - 416POPE O14 9761 7.561 9.679 18.309 0.1557 0.4552 -0.1970 - 416POPE O11 9762 7.670 9.817 18.125 -0.1578 0.3979 -0.0480 - 416POPE O12 9763 7.792 9.629 18.219 -0.2735 -0.1222 0.3336 - 416POPE C1 9764 7.548 9.839 18.053 -0.6551 -0.2976 0.5706 - 416POPE HA 9765 7.488 9.916 18.104 1.0479 1.1969 0.3436 - 416POPE HB 9766 7.495 9.742 18.048 3.6673 -2.6722 0.3285 - 416POPE C2 9767 7.581 9.881 17.908 -0.4548 -0.1570 0.6469 - 416POPE HS 9768 7.484 9.873 17.855 0.9058 0.6038 -1.9699 - 416POPE O21 9769 7.683 9.797 17.853 -0.3826 -0.1781 0.8107 - 416POPE C21 9770 7.636 9.680 17.812 -0.0664 -0.0182 -0.0272 - 416POPE O22 9771 7.518 9.646 17.815 -0.0508 -0.0729 0.0107 - 416POPE C22 9772 7.748 9.594 17.755 -0.2164 -0.4695 0.3620 - 416POPE H2R 9773 7.843 9.652 17.759 -0.9112 0.6064 1.2013 - 416POPE H2S 9774 7.749 9.499 17.812 -0.0061 -0.6319 0.1068 - 416POPE C3 9775 7.638 10.025 17.909 0.0179 -0.3408 0.0017 - 416POPE HX 9776 7.558 10.091 17.949 1.0044 0.0884 1.2936 - 416POPE HY 9777 7.713 10.027 17.991 0.3110 -0.4242 -0.2738 - 416POPE O31 9778 7.676 10.079 17.783 0.0397 0.4972 0.3642 - 416POPE C31 9779 7.807 10.079 17.758 -0.0922 0.5104 -0.3134 - 416POPE O32 9780 7.899 10.066 17.837 -0.7085 -0.1614 0.2878 - 416POPE C32 9781 7.828 10.087 17.607 0.3429 -0.2412 -0.3024 - 416POPE H2X 9782 7.757 10.164 17.571 -0.4727 -0.4360 0.8933 - 416POPE H2Y 9783 7.933 10.119 17.593 -0.2108 1.2706 -0.9689 - 416POPE C23 9784 7.729 9.556 17.608 -0.1924 -0.5320 0.3744 - 416POPE H3R 9785 7.705 9.646 17.546 0.0228 -0.5424 0.2768 - 416POPE H3S 9786 7.641 9.489 17.598 0.2520 -0.9935 -0.4514 - 416POPE C24 9787 7.854 9.490 17.550 -0.2463 -0.1416 -0.1727 - 416POPE H4R 9788 7.936 9.557 17.584 -0.5341 1.0532 -1.8317 - 416POPE H4S 9789 7.878 9.390 17.593 0.8577 -0.0292 -0.5352 - 416POPE C25 9790 7.853 9.480 17.397 -0.4517 -0.2171 -0.1913 - 416POPE H5R 9791 7.784 9.399 17.366 -0.2424 0.0881 -1.4277 - 416POPE H5S 9792 7.809 9.573 17.355 2.0730 1.1812 0.2187 - 416POPE C26 9793 7.984 9.475 17.318 -0.6172 0.0383 -0.4714 - 416POPE H6R 9794 8.016 9.582 17.317 -2.6668 0.6691 0.1187 - 416POPE H6S 9795 7.953 9.442 17.217 0.1205 4.7720 -2.2748 - 416POPE C27 9796 8.099 9.381 17.356 -0.5784 0.2963 0.0292 - 416POPE H7R 9797 8.061 9.286 17.399 -0.4879 0.8923 1.4191 - 416POPE H7S 9798 8.151 9.435 17.438 -1.2868 2.9326 -1.2601 - 416POPE C28 9799 8.191 9.360 17.236 -0.7054 0.5645 -0.1143 - 416POPE H8R 9800 8.178 9.452 17.175 -0.1244 1.3123 0.9119 - 416POPE H8S 9801 8.296 9.361 17.272 -0.7202 -0.2543 -0.0083 - 416POPE C29 9802 8.174 9.234 17.155 0.4010 0.1216 0.3514 - 416POPE H91 9803 8.174 9.145 17.220 -1.6662 0.3404 0.6534 - 416POPE C210 9804 8.168 9.225 17.022 -0.2477 0.3039 0.3675 - 416POPE H101 9805 8.143 9.129 16.972 -2.5140 0.8829 0.3502 - 416POPE C211 9806 8.168 9.339 16.925 -0.1585 0.0703 0.0992 - 416POPE H11R 9807 8.074 9.344 16.865 -0.1238 0.1559 0.0421 - 416POPE H11S 9808 8.177 9.439 16.974 -3.1443 0.5057 -0.2025 - 416POPE C212 9809 8.292 9.333 16.837 -0.3640 0.0965 -0.1876 - 416POPE H12R 9810 8.383 9.299 16.891 -0.2658 -0.5311 -0.7450 - 416POPE H12S 9811 8.266 9.262 16.756 -0.3369 -0.7148 0.5075 - 416POPE C213 9812 8.319 9.473 16.780 0.0870 0.0307 -0.1433 - 416POPE H13R 9813 8.240 9.517 16.715 1.1000 0.5521 -1.0117 - 416POPE H13S 9814 8.318 9.545 16.865 -2.0140 0.8074 -0.8140 - 416POPE C214 9815 8.455 9.476 16.711 0.3030 -0.8119 0.2157 - 416POPE H14R 9816 8.532 9.421 16.769 0.6830 1.6489 2.0557 - 416POPE H14S 9817 8.486 9.583 16.717 -0.2019 -0.6668 0.2436 - 416POPE C215 9818 8.455 9.430 16.565 -0.0980 0.3055 -0.1415 - 416POPE H15R 9819 8.370 9.488 16.524 -1.1055 -1.5225 -0.6318 - 416POPE H15S 9820 8.441 9.320 16.557 -1.9721 0.6708 -2.0699 - 416POPE C216 9821 8.582 9.467 16.489 -0.1798 0.1995 -0.3355 - 416POPE H16R 9822 8.664 9.413 16.541 -0.2562 0.6706 0.2784 - 416POPE H16S 9823 8.580 9.435 16.383 1.9097 -0.5469 -0.1467 - 416POPE C217 9824 8.627 9.614 16.489 0.1608 0.1064 0.2610 - 416POPE H17R 9825 8.660 9.646 16.590 -1.2258 0.4014 0.6101 - 416POPE H17S 9826 8.537 9.677 16.471 -0.4156 -1.0628 -0.9966 - 416POPE C218 9827 8.738 9.649 16.390 0.3640 -0.1779 0.3921 - 416POPE H18R 9828 8.770 9.754 16.408 2.0078 -0.5380 -0.4209 - 416POPE H18S 9829 8.823 9.579 16.406 0.2267 -0.4134 0.1027 - 416POPE H18T 9830 8.697 9.638 16.287 -0.2294 -2.9171 0.9073 - 416POPE C33 9831 7.819 9.949 17.540 -0.4372 -0.3199 -0.0354 - 416POPE H3X 9832 7.882 9.882 17.602 1.3569 0.1385 -1.3656 - 416POPE H3Y 9833 7.712 9.921 17.551 -0.4528 0.3758 1.5188 - 416POPE C34 9834 7.869 9.943 17.395 -0.0932 -0.3679 0.0941 - 416POPE H4X 9835 7.825 9.858 17.340 -1.1926 -1.0495 2.0306 - 416POPE H4Y 9836 7.980 9.933 17.402 -0.1981 -2.2831 -0.9902 - 416POPE C35 9837 7.824 10.066 17.316 0.2569 -0.4574 -0.2623 - 416POPE H5X 9838 7.721 10.098 17.344 1.1236 1.1922 1.0191 - 416POPE H5Y 9839 7.893 10.142 17.358 -1.3448 0.2670 1.1114 - 416POPE C36 9840 7.845 10.043 17.166 -0.2496 -0.2494 -0.3632 - 416POPE H6X 9841 7.953 10.021 17.154 -0.3046 -0.4397 -0.5365 - 416POPE H6Y 9842 7.784 9.952 17.152 0.7841 -1.3084 1.9943 - 416POPE C37 9843 7.805 10.158 17.074 0.3045 0.4835 0.3157 - 416POPE H7X 9844 7.846 10.257 17.106 0.5027 0.4623 0.1239 - 416POPE H7Y 9845 7.694 10.155 17.074 0.2690 1.4571 -3.0478 - 416POPE C38 9846 7.856 10.132 16.932 0.1799 0.1658 0.3160 - 416POPE H8X 9847 7.962 10.099 16.932 0.2638 0.4257 1.1656 - 416POPE H8Y 9848 7.803 10.044 16.891 -1.8074 2.1036 -1.2707 - 416POPE C39 9849 7.835 10.256 16.845 -0.2180 -0.2131 -0.1336 - 416POPE H9X 9850 7.879 10.343 16.898 -1.6635 0.6924 -0.4286 - 416POPE H9Y 9851 7.726 10.279 16.844 -0.1903 -0.1852 -2.7434 - 416POPE C310 9852 7.893 10.253 16.703 0.4481 -0.2669 0.1419 - 416POPE H10X 9853 7.854 10.343 16.651 -0.3695 -1.3389 -1.0907 - 416POPE H10Y 9854 7.846 10.167 16.650 -2.4762 1.7714 -0.6213 - 416POPE C311 9855 8.045 10.247 16.694 0.3953 -0.7428 -0.3788 - 416POPE H11X 9856 8.089 10.332 16.749 -0.3593 -1.7650 1.8014 - 416POPE H11Y 9857 8.079 10.160 16.754 1.0055 -1.1523 -1.3087 - 416POPE C312 9858 8.091 10.235 16.548 0.7817 0.1947 -0.3318 - 416POPE H12X 9859 8.038 10.138 16.558 2.8498 -0.9735 -0.8655 - 416POPE H12Y 9860 8.068 10.344 16.551 1.6505 0.4102 -1.3354 - 416POPE C313 9861 8.010 10.255 16.419 0.0133 0.9165 0.2579 - 416POPE H13X 9862 8.001 10.160 16.363 -0.3117 -0.8806 3.3169 - 416POPE H13Y 9863 7.904 10.278 16.442 -0.6857 -0.7995 -1.2218 - 416POPE C314 9864 8.077 10.357 16.326 0.1349 0.2866 -0.3341 - 416POPE H14X 9865 8.187 10.339 16.316 0.7125 2.3691 2.0987 - 416POPE H14Y 9866 8.067 10.461 16.362 -2.6679 0.0028 -0.2645 - 416POPE C315 9867 8.008 10.346 16.190 -0.0975 -0.1401 -0.1629 - 416POPE H15X 9868 7.898 10.356 16.203 -0.0377 -0.0085 0.1982 - 416POPE H15Y 9869 8.020 10.253 16.131 -0.5329 0.8391 -1.8373 - 416POPE C316 9870 8.060 10.465 16.109 -0.2107 -0.2872 -0.4818 - 416POPE H16X 9871 8.013 10.488 16.011 1.1835 0.7962 -0.8889 - 416POPE H16Y 9872 8.169 10.467 16.092 0.2227 0.5190 2.4616 - 416POPE H16Z 9873 8.032 10.558 16.162 0.4013 -0.1879 -0.3247 - 417POPE N 9874 6.221 0.592 18.435 -0.6599 0.5711 -0.5894 - 417POPE HN1 9875 6.188 0.508 18.383 -0.8671 -0.0941 0.5916 - 417POPE HN2 9876 6.294 0.566 18.505 -1.6485 1.3146 0.7241 - 417POPE HN3 9877 6.142 0.623 18.494 -1.8351 -1.1759 -1.2401 - 417POPE C12 9878 6.264 0.694 18.333 0.4350 0.8872 0.1765 - 417POPE H12A 9879 6.309 0.642 18.245 -0.6903 -0.0810 0.1701 - 417POPE H12B 9880 6.169 0.739 18.297 -0.0042 0.7556 1.1890 - 417POPE C11 9881 6.349 0.803 18.399 0.2380 0.5528 0.9674 - 417POPE H11A 9882 6.439 0.761 18.449 0.7945 0.8758 0.2276 - 417POPE H11B 9883 6.297 0.850 18.486 -2.3211 0.5416 -0.5240 - 417POPE P 9884 6.538 0.902 18.245 0.2779 -0.0248 -0.0132 - 417POPE O13 9885 6.530 1.004 18.137 -0.2246 -0.1636 -0.1020 - 417POPE O14 9886 6.614 0.936 18.367 0.4304 -0.3458 -0.0131 - 417POPE O11 9887 6.563 0.753 18.194 -0.1872 -0.0939 -0.0351 - 417POPE O12 9888 6.387 0.898 18.300 0.4949 0.0605 0.5997 - 417POPE C1 9889 6.520 0.708 18.065 0.1866 -0.0998 -0.1660 - 417POPE HA 9890 6.419 0.745 18.038 -0.6056 -2.6535 -0.7097 - 417POPE HB 9891 6.592 0.744 17.988 0.0644 -1.7580 -1.0274 - 417POPE C2 9892 6.526 0.554 18.065 0.0094 -0.1063 0.5554 - 417POPE HS 9893 6.528 0.522 18.172 -0.6139 -1.6731 0.0864 - 417POPE O21 9894 6.639 0.511 17.989 -0.1283 0.1286 0.2209 - 417POPE C21 9895 6.761 0.521 18.041 0.0433 -0.2250 -0.0918 - 417POPE O22 9896 6.789 0.574 18.148 -0.1275 -0.2514 -0.0497 - 417POPE C22 9897 6.857 0.455 17.943 0.3890 0.0773 0.0292 - 417POPE H2R 9898 6.832 0.495 17.842 0.3712 0.0869 0.0379 - 417POPE H2S 9899 6.833 0.347 17.934 2.3153 -0.6816 3.7324 - 417POPE C3 9900 6.400 0.492 18.003 0.2012 -0.1611 0.2140 - 417POPE HX 9901 6.394 0.544 17.905 -3.3834 -1.4005 -0.2335 - 417POPE HY 9902 6.314 0.523 18.066 0.3128 2.3021 -0.8546 - 417POPE O31 9903 6.403 0.349 17.997 -0.0537 -0.1576 0.0309 - 417POPE C31 9904 6.436 0.281 17.887 0.4229 0.1170 0.0112 - 417POPE O32 9905 6.466 0.330 17.779 -0.0385 0.0536 -0.1423 - 417POPE C32 9906 6.414 0.132 17.908 -0.3463 0.2733 0.3063 - 417POPE H2X 9907 6.303 0.130 17.917 -0.3857 1.1994 0.0571 - 417POPE H2Y 9908 6.448 0.117 18.012 0.1320 -0.0061 0.1234 - 417POPE C23 9909 7.004 0.483 17.975 0.3256 0.6591 -0.2113 - 417POPE H3R 9910 7.027 0.472 18.083 0.9670 -1.2339 -0.5414 - 417POPE H3S 9911 7.017 0.593 17.962 1.1852 0.4052 -1.5366 - 417POPE C24 9912 7.101 0.404 17.888 -0.7605 -0.9348 0.0271 - 417POPE H4R 9913 7.205 0.427 17.920 -1.3053 -0.8104 1.7064 - 417POPE H4S 9914 7.079 0.296 17.901 -1.1402 -0.6976 1.3464 - 417POPE C25 9915 7.092 0.441 17.740 -0.1421 0.4608 0.3535 - 417POPE H5R 9916 6.987 0.465 17.716 0.1850 1.7006 0.1403 - 417POPE H5S 9917 7.153 0.532 17.720 0.4847 -0.3203 -1.2902 - 417POPE C26 9918 7.156 0.343 17.642 -0.8467 0.2247 0.1429 - 417POPE H6R 9919 7.260 0.324 17.675 -0.4815 0.4744 -0.8582 - 417POPE H6S 9920 7.099 0.248 17.633 -1.7687 0.7956 -0.1567 - 417POPE C27 9921 7.171 0.399 17.500 -0.0249 -0.0498 0.1064 - 417POPE H7R 9922 7.232 0.492 17.502 1.9819 -1.3860 1.7533 - 417POPE H7S 9923 7.222 0.319 17.441 3.1865 -0.0862 2.8583 - 417POPE C28 9924 7.036 0.436 17.440 0.4302 -0.0461 -0.8957 - 417POPE H8R 9925 7.066 0.492 17.348 -1.1751 2.9651 0.3980 - 417POPE H8S 9926 6.985 0.508 17.508 -1.1234 0.2525 -2.3461 - 417POPE C29 9927 6.956 0.314 17.404 0.1012 -0.1422 0.1514 - 417POPE H91 9928 6.886 0.277 17.480 -1.4767 1.5311 -0.4968 - 417POPE C210 9929 6.970 0.244 17.290 -0.4245 0.0442 -0.0277 - 417POPE H101 9930 6.919 0.147 17.283 -0.3726 -0.0029 0.2461 - 417POPE C211 9931 7.040 0.305 17.172 -0.5899 -0.2940 -0.3074 - 417POPE H11R 9932 6.971 0.375 17.122 0.6223 0.8902 -0.3120 - 417POPE H11S 9933 7.128 0.366 17.203 -0.0807 -0.7603 -0.8241 - 417POPE C212 9934 7.099 0.208 17.069 0.0116 -0.6202 0.3467 - 417POPE H12R 9935 7.013 0.159 17.019 1.7803 -2.4202 -0.9503 - 417POPE H12S 9936 7.150 0.121 17.117 1.7802 0.3880 0.2968 - 417POPE C213 9937 7.202 0.266 16.972 -0.4128 -0.0131 0.2654 - 417POPE H13R 9938 7.295 0.288 17.028 -0.4780 0.5651 0.1549 - 417POPE H13S 9939 7.162 0.368 16.950 2.3453 0.4946 -2.5249 - 417POPE C214 9940 7.235 0.196 16.840 -0.4396 0.4949 -0.0125 - 417POPE H14R 9941 7.257 0.088 16.851 0.0085 0.5619 -0.2560 - 417POPE H14S 9942 7.146 0.211 16.776 0.8771 2.5622 -1.3929 - 417POPE C215 9943 7.351 0.265 16.768 -0.2115 0.0498 -0.0756 - 417POPE H15R 9944 7.335 0.375 16.767 0.3365 0.1485 2.3286 - 417POPE H15S 9945 7.333 0.226 16.666 -1.3301 0.2865 0.0241 - 417POPE C216 9946 7.486 0.224 16.827 -0.0321 0.4087 -0.2422 - 417POPE H16R 9947 7.507 0.305 16.900 -2.1881 -0.7394 1.6550 - 417POPE H16S 9948 7.474 0.127 16.879 1.5364 -0.5435 -1.6497 - 417POPE C217 9949 7.597 0.214 16.722 -0.2051 -1.3119 -0.2591 - 417POPE H17R 9950 7.597 0.312 16.668 -1.9421 -1.3141 -0.2850 - 417POPE H17S 9951 7.557 0.143 16.646 0.9732 0.4119 -2.5360 - 417POPE C218 9952 7.732 0.184 16.785 0.0358 0.0476 -0.1181 - 417POPE H18R 9953 7.814 0.153 16.717 2.4507 2.1349 1.8087 - 417POPE H18S 9954 7.774 0.271 16.840 -0.1073 -0.7518 1.2500 - 417POPE H18T 9955 7.723 0.103 16.860 0.1292 -1.1959 -1.4439 - 417POPE C33 9956 6.448 0.042 17.789 -0.6653 -0.0296 0.4403 - 417POPE H3X 9957 6.377 -0.043 17.793 1.6143 -2.0463 -1.7483 - 417POPE H3Y 9958 6.438 0.087 17.688 3.2094 -1.9513 -0.8166 - 417POPE C34 9959 6.592 -0.010 17.790 -0.3557 0.8060 -0.4031 - 417POPE H4X 9960 6.612 -0.076 17.878 -3.2042 0.8152 0.2660 - 417POPE H4Y 9961 6.606 -0.086 17.710 0.2408 2.0399 -1.4642 - 417POPE C35 9962 6.704 0.093 17.769 0.6175 0.0753 1.1337 - 417POPE H5X 9963 6.696 0.170 17.849 -0.2910 0.7573 0.3907 - 417POPE H5Y 9964 6.715 0.137 17.668 -2.6387 -1.1468 0.2220 - 417POPE C36 9965 6.838 0.022 17.782 0.2396 -0.7767 0.3980 - 417POPE H6X 9966 6.854 -0.011 17.887 0.6126 -0.4229 0.4538 - 417POPE H6Y 9967 6.915 0.093 17.745 -1.0709 1.6368 2.3782 - 417POPE C37 9968 6.873 -0.095 17.689 -0.4409 -0.0639 -0.7494 - 417POPE H7X 9969 6.799 -0.178 17.698 -0.1951 -0.1867 0.2356 - 417POPE H7Y 9970 6.853 -0.063 17.585 -3.3207 3.3872 0.8438 - 417POPE C38 9971 7.009 -0.164 17.696 -0.0833 0.7518 0.2635 - 417POPE H8X 9972 6.995 -0.266 17.653 3.8107 -1.1089 3.2380 - 417POPE H8Y 9973 7.029 -0.187 17.803 0.0731 1.3107 0.3425 - 417POPE C39 9974 7.121 -0.075 17.642 -0.1233 0.7496 0.1484 - 417POPE H9X 9975 7.113 0.031 17.675 -0.9788 1.3620 -2.0080 - 417POPE H9Y 9976 7.224 -0.093 17.678 -0.1461 -6.6582 -3.2030 - 417POPE C310 9977 7.121 -0.059 17.490 -0.9758 -0.5563 0.0256 - 417POPE H10X 9978 7.139 0.046 17.459 0.5121 -0.1093 2.4459 - 417POPE H10Y 9979 7.023 -0.095 17.452 -2.1206 0.5289 1.9278 - 417POPE C311 9980 7.218 -0.148 17.412 -0.7062 -0.3175 0.0885 - 417POPE H11X 9981 7.187 -0.255 17.407 3.0168 -1.5310 2.2823 - 417POPE H11Y 9982 7.316 -0.155 17.464 1.4241 -2.0528 -4.0841 - 417POPE C312 9983 7.251 -0.092 17.274 0.5777 0.3285 0.6493 - 417POPE H12X 9984 7.160 -0.084 17.211 1.0613 -2.3409 -0.3864 - 417POPE H12Y 9985 7.303 0.005 17.290 -4.1260 3.3641 -2.1634 - 417POPE C313 9986 7.351 -0.173 17.192 0.1629 0.3991 0.0854 - 417POPE H13X 9987 7.313 -0.277 17.180 0.7640 -0.0923 2.3441 - 417POPE H13Y 9988 7.442 -0.175 17.256 -1.0646 0.3340 1.8156 - 417POPE C314 9989 7.374 -0.130 17.047 0.2525 0.0699 0.0056 - 417POPE H14X 9990 7.293 -0.065 17.007 0.4303 1.4683 1.9161 - 417POPE H14Y 9991 7.459 -0.060 17.035 -1.8186 2.9377 1.8696 - 417POPE C315 9992 7.414 -0.243 16.952 -0.0723 0.1218 -0.2037 - 417POPE H15X 9993 7.320 -0.299 16.934 0.8294 -1.0919 -1.1265 - 417POPE H15Y 9994 7.495 -0.308 16.992 -0.2787 0.9071 1.5233 - 417POPE C316 9995 7.460 -0.186 16.818 -0.0180 -0.6647 -0.5121 - 417POPE H16X 9996 7.458 -0.265 16.739 2.5882 -0.1165 -1.1365 - 417POPE H16Y 9997 7.391 -0.112 16.773 -1.1227 -0.5647 1.3456 - 417POPE H16Z 9998 7.565 -0.149 16.819 -0.5584 0.8590 1.1515 - 418POPE N 9999 7.259 9.506 17.870 -0.4727 0.5260 -0.1206 - 418POPE HN110000 7.345 9.471 17.822 -0.7080 1.2261 -1.0395 - 418POPE HN210001 7.275 9.607 17.889 2.5511 -0.5447 3.1078 - 418POPE HN310002 7.173 9.500 17.811 -0.3952 2.9774 -0.5061 - 418POPE C1210003 7.250 9.426 17.998 -0.4849 -0.1771 -0.5492 - 418POPE H12A10004 7.208 9.326 17.975 -0.3899 -0.4124 0.3041 - 418POPE H12B10005 7.173 9.475 18.061 -1.0277 -1.2419 -0.3891 - 418POPE C1110006 7.388 9.413 18.064 -0.5983 -0.1386 -0.3168 - 418POPE H11A10007 7.454 9.373 17.984 -0.4669 -0.2353 -0.1322 - 418POPE H11B10008 7.431 9.506 18.105 -1.3238 0.4998 -0.9825 - 418POPE P10009 7.410 9.159 18.134 -0.2288 -0.0131 -0.2112 - 418POPE O1310010 7.432 9.090 18.263 0.4171 0.2783 -0.1676 - 418POPE O1410011 7.307 9.099 18.045 -0.2258 -0.0764 -0.1695 - 418POPE O1110012 7.552 9.170 18.061 -0.3991 0.2439 -0.5144 - 418POPE O1210013 7.383 9.314 18.167 0.0859 0.0165 -0.1120 - 418POPE C110014 7.572 9.137 17.923 -0.2537 0.0085 -0.4337 - 418POPE HA10015 7.485 9.157 17.858 0.5658 0.4049 -1.3999 - 418POPE HB10016 7.647 9.209 17.882 0.0013 0.8409 1.4241 - 418POPE C210017 7.632 8.997 17.901 0.4001 0.1864 0.1838 - 418POPE HS10018 7.735 8.999 17.940 1.2237 0.6811 -2.0039 - 418POPE O2110019 7.633 8.966 17.761 -0.5798 -0.0999 0.2401 - 418POPE C2110020 7.729 9.027 17.692 -0.1960 -0.3727 0.5192 - 418POPE O2210021 7.802 9.118 17.728 0.1021 -0.4427 0.0830 - 418POPE C2210022 7.748 8.962 17.556 -0.8588 0.9689 -0.2258 - 418POPE H2R10023 7.853 8.928 17.545 -1.2907 -0.8043 1.0022 - 418POPE H2S10024 7.737 9.046 17.484 -0.6125 1.3191 0.1565 - 418POPE C310025 7.573 8.887 17.991 -0.1571 0.4427 0.1538 - 418POPE HX10026 7.624 8.887 18.090 -1.0239 -1.1154 0.5973 - 418POPE HY10027 7.464 8.906 18.000 0.0782 0.9941 1.8217 - 418POPE O3110028 7.599 8.758 17.936 0.0781 0.1801 0.8809 - 418POPE C3110029 7.524 8.657 17.981 0.4380 -0.2589 0.5093 - 418POPE O3210030 7.427 8.669 18.054 0.3694 -0.1136 0.3896 - 418POPE C3210031 7.576 8.528 17.919 -0.1218 -0.4039 0.3493 - 418POPE H2X10032 7.531 8.448 17.982 1.8423 -1.4287 0.4768 - 418POPE H2Y10033 7.687 8.522 17.926 0.0257 1.5809 -0.2396 - 418POPE C2310034 7.675 8.829 17.533 -0.0058 0.5852 -0.7211 - 418POPE H3R10035 7.700 8.761 17.617 -1.4399 -1.0397 -1.6174 - 418POPE H3S10036 7.730 8.781 17.449 2.5469 -1.4886 2.0881 - 418POPE C2410037 7.524 8.830 17.510 -0.0930 0.1611 -0.2329 - 418POPE H4R10038 7.480 8.729 17.513 0.3345 0.0685 2.5179 - 418POPE H4S10039 7.475 8.881 17.596 -1.7290 -0.0592 -1.0359 - 418POPE C2510040 7.489 8.895 17.376 -0.2119 -0.0113 -0.2795 - 418POPE H5R10041 7.522 8.837 17.287 -1.9927 -0.1395 -0.8591 - 418POPE H5S10042 7.539 8.993 17.381 -1.9228 0.8149 0.7054 - 418POPE C2610043 7.337 8.891 17.355 -0.2768 0.1725 0.1677 - 418POPE H6R10044 7.316 8.783 17.369 -1.9895 0.3075 -1.2592 - 418POPE H6S10045 7.290 8.948 17.438 0.1583 -0.4342 0.8230 - 418POPE C2710046 7.286 8.956 17.226 -0.1441 0.2331 0.1391 - 418POPE H7R10047 7.176 8.973 17.230 -0.4047 -1.5304 0.8030 - 418POPE H7S10048 7.325 9.059 17.219 -1.5119 0.6329 -1.6286 - 418POPE C2810049 7.317 8.880 17.097 0.2018 0.6222 0.0123 - 418POPE H8R10050 7.426 8.884 17.073 0.4094 -2.1570 0.3777 - 418POPE H8S10051 7.287 8.775 17.119 -2.4822 0.7146 -3.3543 - 418POPE C2910052 7.237 8.930 16.980 -0.1394 0.1328 0.0214 - 418POPE H9110053 7.145 8.977 17.016 -0.0934 -0.1837 0.5868 - 418POPE C21010054 7.263 8.942 16.849 -0.3577 -0.2427 -0.0511 - 418POPE H10110055 7.181 8.942 16.776 1.8367 2.7674 -2.4934 - 418POPE C21110056 7.392 8.898 16.787 -0.3893 -0.0992 -0.2088 - 418POPE H11R10057 7.415 8.986 16.723 1.2510 -0.1496 0.3125 - 418POPE H11S10058 7.479 8.899 16.856 0.1899 0.6101 -0.9368 - 418POPE C21210059 7.386 8.764 16.714 0.2486 0.0247 -0.5107 - 418POPE H12R10060 7.424 8.674 16.766 -0.8872 0.5364 1.2005 - 418POPE H12S10061 7.280 8.743 16.685 -0.7685 -0.2090 3.3450 - 418POPE C21310062 7.458 8.769 16.579 0.1290 0.1072 -0.5683 - 418POPE H13R10063 7.457 8.874 16.544 -2.2471 0.1396 -0.4102 - 418POPE H13S10064 7.565 8.740 16.589 0.0729 -0.0509 -0.4378 - 418POPE C21410065 7.403 8.671 16.475 -0.5196 -0.2658 0.1213 - 418POPE H14R10066 7.297 8.696 16.456 -0.2818 0.8493 0.2940 - 418POPE H14S10067 7.406 8.564 16.505 2.9847 0.0065 0.8403 - 418POPE C21510068 7.472 8.670 16.338 -0.3253 -0.1203 0.2235 - 418POPE H15R10069 7.400 8.617 16.273 -0.2167 -1.8674 1.5322 - 418POPE H15S10070 7.470 8.775 16.302 2.7331 0.0060 0.3360 - 418POPE C21610071 7.608 8.600 16.343 -0.2892 -0.1075 -0.5984 - 418POPE H16R10072 7.597 8.525 16.424 1.3151 0.1899 -0.1099 - 418POPE H16S10073 7.628 8.551 16.245 -1.7875 -0.4863 -0.7234 - 418POPE C21710074 7.723 8.697 16.366 -0.5723 0.1474 -0.2839 - 418POPE H17R10075 7.712 8.767 16.452 0.6268 0.4068 -0.3303 - 418POPE H17S10076 7.720 8.764 16.278 -0.8993 0.1469 -0.2656 - 418POPE C21810077 7.863 8.638 16.354 -0.8116 -0.5330 0.2632 - 418POPE H18R10078 7.880 8.574 16.444 0.6962 1.6336 1.5149 - 418POPE H18S10079 7.947 8.711 16.354 -1.6920 0.4778 1.5045 - 418POPE H18T10080 7.881 8.578 16.263 -0.8176 -1.2812 0.7330 - 418POPE C3310081 7.537 8.513 17.772 0.2220 0.2590 0.1750 - 418POPE H3X10082 7.599 8.586 17.715 0.5726 -0.1895 -0.0169 - 418POPE H3Y10083 7.428 8.527 17.755 -0.3094 -0.8099 2.6416 - 418POPE C3410084 7.587 8.379 17.716 0.6006 0.4651 0.0391 - 418POPE H4X10085 7.561 8.296 17.786 1.0233 -1.3564 -1.9729 - 418POPE H4Y10086 7.695 8.392 17.696 0.6629 0.7397 0.5170 - 418POPE C3510087 7.513 8.344 17.587 -0.4891 -0.5587 0.9389 - 418POPE H5X10088 7.483 8.436 17.534 -0.0978 -1.2551 -0.4927 - 418POPE H5Y10089 7.426 8.284 17.623 0.1156 -1.5373 0.7794 - 418POPE C3610090 7.599 8.258 17.494 -0.5398 -0.0303 0.3967 - 418POPE H6X10091 7.674 8.332 17.459 0.7190 0.0359 3.1638 - 418POPE H6Y10092 7.540 8.219 17.409 -0.2037 -0.1449 0.2247 - 418POPE C3710093 7.666 8.133 17.551 -0.2906 -0.1011 -0.0260 - 418POPE H7X10094 7.718 8.151 17.648 1.8366 3.1690 -1.7924 - 418POPE H7Y10095 7.578 8.070 17.578 -0.3844 0.4260 0.8954 - 418POPE C3810096 7.758 8.054 17.459 0.0374 0.1378 0.0818 - 418POPE H8X10097 7.788 7.955 17.501 3.0721 1.6831 1.5702 - 418POPE H8Y10098 7.849 8.117 17.450 0.0356 -0.0413 -1.3785 - 418POPE C3910099 7.701 8.030 17.319 -0.1020 -0.3959 0.2411 - 418POPE H9X10100 7.611 7.966 17.333 0.0489 -0.4514 0.9589 - 418POPE H9Y10101 7.663 8.124 17.274 -0.1547 0.4589 2.0701 - 418POPE C31010102 7.801 7.958 17.228 0.0195 0.5274 -0.3589 - 418POPE H10X10103 7.904 7.998 17.242 -0.8349 2.1272 1.4778 - 418POPE H10Y10104 7.810 7.852 17.257 0.1725 1.1557 1.8922 - 418POPE C31110105 7.761 7.956 17.080 0.0622 -0.6361 -0.3632 - 418POPE H11X10106 7.666 7.898 17.085 -1.4381 1.7909 -0.9288 - 418POPE H11Y10107 7.737 8.060 17.051 -0.5345 -0.8775 -0.7211 - 418POPE C31210108 7.855 7.890 16.979 0.3670 -0.1826 -0.3713 - 418POPE H12X10109 7.914 7.808 17.025 0.9359 -0.3855 -1.4544 - 418POPE H12Y10110 7.927 7.970 16.950 -0.2981 0.4362 -0.3239 - 418POPE C31310111 7.792 7.851 16.846 -0.6368 0.0669 0.0357 - 418POPE H13X10112 7.749 7.954 16.846 2.0477 1.2113 1.8362 - 418POPE H13Y10113 7.791 7.755 16.901 -2.0027 0.1670 0.2004 - 418POPE C31410114 7.654 7.794 16.814 -0.4048 -0.3887 -0.1671 - 418POPE H14X10115 7.591 7.810 16.904 0.9872 2.0589 0.3585 - 418POPE H14Y10116 7.605 7.857 16.736 -0.1913 0.7541 0.6164 - 418POPE C31510117 7.652 7.650 16.763 -0.2037 -0.2708 -0.5179 - 418POPE H15X10118 7.684 7.574 16.837 0.3731 0.0627 -0.4165 - 418POPE H15Y10119 7.726 7.635 16.682 0.2449 0.3108 -0.2051 - 418POPE C31610120 7.514 7.612 16.709 -0.3197 0.0721 -0.4592 - 418POPE H16X10121 7.502 7.516 16.655 1.0124 -0.6156 0.4644 - 418POPE H16Y10122 7.436 7.621 16.787 1.1787 2.5936 0.7702 - 418POPE H16Z10123 7.489 7.688 16.631 0.5905 -0.0898 -0.8946 - 419POPE N10124 8.698 2.258 19.199 0.0178 -0.1416 -0.4324 - 419POPE HN110125 8.757 2.203 19.134 0.5416 -0.5675 0.3939 - 419POPE HN210126 8.742 2.252 19.293 -1.3145 -0.8511 0.1593 - 419POPE HN310127 8.603 2.214 19.198 -0.0959 0.1386 -1.7662 - 419POPE C1210128 8.699 2.398 19.143 -0.3211 0.0635 0.0671 - 419POPE H12A10129 8.603 2.418 19.092 0.3528 -0.0146 -1.2258 - 419POPE H12B10130 8.716 2.471 19.225 -0.2026 0.8344 -0.6474 - 419POPE C1110131 8.815 2.405 19.043 -0.3806 -0.3636 -0.0279 - 419POPE H11A10132 8.793 2.338 18.958 -0.0345 -0.1306 -0.2988 - 419POPE H11B10133 8.907 2.367 19.092 0.1791 1.3738 0.2969 - 419POPE P10134 8.945 2.568 18.889 0.0333 -0.3074 -0.3998 - 419POPE O1310135 9.012 2.439 18.864 0.3651 -0.1882 -0.1257 - 419POPE O1410136 9.024 2.687 18.930 -0.2707 -0.4403 0.5801 - 419POPE O1110137 8.861 2.608 18.759 -0.6848 -0.1227 0.1201 - 419POPE O1210138 8.830 2.539 18.996 0.3123 -0.4852 -0.1452 - 419POPE C110139 8.800 2.497 18.692 -0.0440 -0.2097 -0.3214 - 419POPE HA10140 8.862 2.405 18.695 1.0712 0.6384 2.6470 - 419POPE HB10141 8.699 2.481 18.735 1.0884 1.4712 3.0053 - 419POPE C210142 8.773 2.520 18.543 -0.6662 0.0054 -0.1891 - 419POPE HS10143 8.743 2.418 18.510 0.8602 -0.8919 1.2242 - 419POPE O2110144 8.886 2.565 18.468 0.0194 -0.2339 0.7174 - 419POPE C2110145 8.981 2.471 18.460 0.0683 -0.1420 0.1637 - 419POPE O2210146 8.975 2.357 18.503 -0.3754 -0.2033 -0.0762 - 419POPE C2210147 9.102 2.532 18.390 0.1215 0.0954 0.4467 - 419POPE H2R10148 9.114 2.480 18.293 0.0177 0.7103 0.1115 - 419POPE H2S10149 9.187 2.516 18.459 -0.5059 1.5047 1.5673 - 419POPE C310150 8.656 2.614 18.506 -0.1982 0.4846 -0.4174 - 419POPE HX10151 8.681 2.718 18.535 0.3508 0.3986 -0.5681 - 419POPE HY10152 8.565 2.585 18.561 -0.6680 -0.7357 -1.8355 - 419POPE O3110153 8.639 2.618 18.364 -0.2709 0.4272 -0.4085 - 419POPE C3110154 8.569 2.521 18.304 -0.4854 0.4223 -0.1706 - 419POPE O3210155 8.514 2.428 18.360 0.1632 0.3383 0.3486 - 419POPE C3210156 8.577 2.531 18.153 0.6492 0.1613 -0.1161 - 419POPE H2X10157 8.619 2.631 18.127 -0.5826 0.7964 0.3402 - 419POPE H2Y10158 8.468 2.531 18.131 0.6935 -0.8533 -0.3819 - 419POPE C2310159 9.092 2.682 18.362 0.0655 -0.0095 -0.0659 - 419POPE H3R10160 9.064 2.733 18.456 -1.3267 1.0570 -1.0556 - 419POPE H3S10161 9.015 2.706 18.285 -0.6231 -1.4736 0.1589 - 419POPE C2410162 9.228 2.740 18.321 0.2382 -0.1388 0.3165 - 419POPE H4R10163 9.307 2.685 18.376 -0.7201 -0.8084 1.0290 - 419POPE H4S10164 9.221 2.845 18.358 0.7535 0.4335 -1.2251 - 419POPE C2510165 9.248 2.741 18.170 -0.1011 0.1625 0.2657 - 419POPE H5R10166 9.221 2.645 18.122 2.7431 0.4482 -1.9495 - 419POPE H5S10167 9.190 2.819 18.117 0.4090 0.6160 0.3668 - 419POPE C2610168 9.397 2.748 18.133 -0.1020 -0.3137 0.1385 - 419POPE H6R10169 9.432 2.837 18.190 0.1758 -0.0672 -0.4343 - 419POPE H6S10170 9.450 2.658 18.169 0.2852 -0.6769 -1.3532 - 419POPE C2710171 9.421 2.755 17.982 -0.2962 0.3269 0.1277 - 419POPE H7R10172 9.401 2.653 17.942 0.7794 1.6296 -3.7407 - 419POPE H7S10173 9.352 2.827 17.934 -0.1926 0.5988 0.4073 - 419POPE C2810174 9.567 2.779 17.946 -0.1998 0.3127 0.5421 - 419POPE H8R10175 9.595 2.877 17.990 -0.5036 1.3722 -1.6426 - 419POPE H8S10176 9.630 2.710 18.007 1.5266 0.5803 -0.9182 - 419POPE C2910177 9.599 2.795 17.800 0.5284 -0.2154 0.6421 - 419POPE H9110178 9.564 2.887 17.752 -1.0156 -0.8536 0.5312 - 419POPE C21010179 9.652 2.704 17.717 -0.1896 -0.1365 0.0813 - 419POPE H10110180 9.668 2.717 17.609 0.5605 0.3005 0.2528 - 419POPE C21110181 9.684 2.566 17.767 0.2258 -0.2869 -0.5669 - 419POPE H11R10182 9.645 2.492 17.695 0.5781 0.1910 -1.2489 - 419POPE H11S10183 9.637 2.533 17.863 2.1234 -0.0334 0.4480 - 419POPE C21210184 9.835 2.547 17.778 0.2835 0.3288 -0.2130 - 419POPE H12R10185 9.856 2.443 17.813 -1.0695 0.8076 2.0083 - 419POPE H12S10186 9.874 2.610 17.860 1.7365 0.1022 -0.7436 - 419POPE C21310187 9.910 2.567 17.646 0.1866 -0.0696 -0.3402 - 419POPE H13R10188 10.020 2.560 17.662 -0.0372 -0.0644 1.1823 - 419POPE H13S10189 9.888 2.670 17.612 -0.2744 -0.6060 -1.7177 - 419POPE C21410190 9.876 2.478 17.526 0.1921 0.1633 -0.5158 - 419POPE H14R10191 9.767 2.466 17.511 -0.1494 -0.2072 2.3959 - 419POPE H14S10192 9.915 2.532 17.437 -0.0561 -0.7705 -1.1866 - 419POPE C21510193 9.943 2.341 17.516 0.2109 0.0935 0.5405 - 419POPE H15R10194 10.054 2.341 17.519 0.1973 0.8984 0.8220 - 419POPE H15S10195 9.909 2.283 17.604 0.1026 1.9437 1.7044 - 419POPE C21610196 9.905 2.265 17.388 0.0530 0.1422 0.5449 - 419POPE H16R10197 9.796 2.244 17.391 -0.0849 0.7060 -1.0782 - 419POPE H16S10198 9.928 2.313 17.291 -0.6323 0.0425 0.3447 - 419POPE C21710199 9.978 2.130 17.384 -0.7960 -0.3218 0.7383 - 419POPE H17R10200 9.969 2.076 17.480 -0.0750 -0.9652 0.4485 - 419POPE H17S10201 10.086 2.157 17.379 -0.8638 0.1775 2.0311 - 419POPE C21810202 9.932 2.039 17.270 -0.6121 0.6724 -0.1406 - 419POPE H18R10203 9.833 1.993 17.292 -0.4325 0.0132 -0.7200 - 419POPE H18S10204 9.939 2.087 17.170 -2.0294 -1.0346 -1.0612 - 419POPE H18T10205 10.007 1.957 17.263 -0.7293 0.6597 -1.2063 - 419POPE C3310206 8.643 2.413 18.081 -0.1505 -0.1274 -0.3883 - 419POPE H3X10207 8.676 2.338 18.156 -2.7495 -1.4674 -0.5591 - 419POPE H3Y10208 8.581 2.368 18.001 1.5201 -0.4352 -1.4942 - 419POPE C3410209 8.757 2.462 17.992 -0.2485 0.1705 -0.3521 - 419POPE H4X10210 8.843 2.392 17.978 -1.0769 -0.2958 -3.0322 - 419POPE H4Y10211 8.800 2.554 18.037 1.8742 -0.3276 -1.3181 - 419POPE C3510212 8.714 2.488 17.848 -0.0724 -0.3499 -0.5001 - 419POPE H5X10213 8.805 2.520 17.794 0.0901 -1.9434 -1.1672 - 419POPE H5Y10214 8.668 2.398 17.802 -1.4658 -0.4652 1.0879 - 419POPE C3610215 8.614 2.602 17.826 0.1094 -0.0221 0.3698 - 419POPE H6X10216 8.651 2.701 17.859 -2.5622 0.5255 1.7969 - 419POPE H6Y10217 8.529 2.588 17.896 -2.0160 0.3792 -2.0997 - 419POPE C3710218 8.550 2.605 17.687 -0.1434 0.0480 0.5016 - 419POPE H7X10219 8.490 2.513 17.671 0.1811 0.1098 -1.1667 - 419POPE H7Y10220 8.481 2.692 17.681 1.8867 1.6677 0.4993 - 419POPE C3810221 8.655 2.627 17.578 -0.0445 -0.4876 0.4669 - 419POPE H8X10222 8.718 2.718 17.590 0.5697 -0.6271 -1.6291 - 419POPE H8Y10223 8.726 2.542 17.578 0.2444 -0.2410 -2.0714 - 419POPE C3910224 8.583 2.632 17.444 0.3086 0.7143 0.3351 - 419POPE H9X10225 8.509 2.549 17.443 1.3017 -0.1740 1.1353 - 419POPE H9Y10226 8.528 2.729 17.438 -0.6331 0.2659 1.7638 - 419POPE C31010227 8.684 2.614 17.330 0.1587 -0.1433 0.3367 - 419POPE H10X10228 8.757 2.537 17.360 1.8303 1.1935 -0.2656 - 419POPE H10Y10229 8.620 2.586 17.244 -2.2165 0.5542 1.8619 - 419POPE C31110230 8.756 2.741 17.283 0.3614 -0.3836 -0.0015 - 419POPE H11X10231 8.825 2.757 17.368 1.2411 2.0181 -1.1544 - 419POPE H11Y10232 8.686 2.826 17.270 -0.1027 -0.4289 2.2085 - 419POPE C31210233 8.835 2.724 17.153 0.4616 -0.0844 0.0172 - 419POPE H12X10234 8.896 2.815 17.132 1.0400 -0.0889 1.6686 - 419POPE H12Y10235 8.898 2.637 17.178 1.7814 1.2546 1.3549 - 419POPE C31310236 8.766 2.679 17.024 0.0235 -0.2588 0.3164 - 419POPE H13X10237 8.692 2.599 17.046 -1.3114 1.0855 0.7034 - 419POPE H13Y10238 8.703 2.757 16.976 1.7897 1.7671 1.3039 - 419POPE C31410239 8.867 2.638 16.916 0.2390 0.2466 0.3235 - 419POPE H14X10240 8.933 2.559 16.956 -1.1235 -0.0448 2.0285 - 419POPE H14Y10241 8.933 2.725 16.895 1.4657 -0.4632 1.2245 - 419POPE C31510242 8.807 2.590 16.784 0.3768 0.8000 0.0466 - 419POPE H15X10243 8.742 2.671 16.745 0.1295 1.5160 1.9753 - 419POPE H15Y10244 8.735 2.507 16.801 3.0958 -1.2121 1.9343 - 419POPE C31610245 8.908 2.561 16.672 0.1649 -0.3859 0.1643 - 419POPE H16X10246 8.852 2.563 16.576 -1.0170 1.1433 0.8670 - 419POPE H16Y10247 8.972 2.472 16.687 0.2184 -0.0576 1.9323 - 419POPE H16Z10248 8.972 2.651 16.665 0.9654 -1.1513 -2.2312 - 420POPE N10249 5.188 5.435 17.188 -0.4221 -0.3334 0.1929 - 420POPE HN110250 5.269 5.399 17.242 0.4436 -0.8587 -1.4173 - 420POPE HN210251 5.124 5.363 17.148 -1.6152 1.0839 -0.4440 - 420POPE HN310252 5.223 5.483 17.103 -1.2641 -0.2425 -0.1140 - 420POPE C1210253 5.118 5.526 17.287 0.1729 0.3315 -0.0099 - 420POPE H12A10254 5.039 5.582 17.233 -1.2613 -0.7097 1.0237 - 420POPE H12B10255 5.079 5.464 17.370 0.7786 0.8753 0.6887 - 420POPE C1110256 5.225 5.614 17.353 0.4122 0.2459 -0.2623 - 420POPE H11A10257 5.262 5.574 17.450 -0.8087 0.1933 0.1761 - 420POPE H11B10258 5.314 5.624 17.288 -0.3679 0.1326 -1.3607 - 420POPE P10259 5.261 5.858 17.432 0.1452 -0.0234 0.0351 - 420POPE O1310260 5.334 5.820 17.555 -0.3457 -0.3563 0.2204 - 420POPE O1410261 5.178 5.981 17.437 0.0732 -0.0741 0.1321 - 420POPE O1110262 5.371 5.879 17.318 -0.0594 0.2793 -0.1209 - 420POPE O1210263 5.166 5.742 17.378 0.2070 0.2087 -0.5646 - 420POPE C110264 5.333 5.921 17.186 -0.2898 -0.5625 -0.3219 - 420POPE HA10265 5.278 6.017 17.193 0.6510 -0.0475 0.1781 - 420POPE HB10266 5.262 5.845 17.147 -2.8227 1.0046 1.2298 - 420POPE C210267 5.460 5.908 17.100 0.0213 0.2391 0.0269 - 420POPE HS10268 5.535 5.986 17.126 2.4081 -1.6472 -1.2336 - 420POPE O2110269 5.439 5.919 16.959 0.3801 -0.2357 -0.0786 - 420POPE C2110270 5.433 6.043 16.908 -0.3245 -0.3329 -0.2059 - 420POPE O2210271 5.434 6.145 16.974 -0.3580 -0.3057 -0.2471 - 420POPE C2210272 5.400 6.030 16.760 -0.2284 -0.3580 -0.2190 - 420POPE H2R10273 5.491 6.000 16.703 -0.0367 -0.4557 0.1297 - 420POPE H2S10274 5.330 5.944 16.754 -0.9767 0.2275 0.0766 - 420POPE C310275 5.537 5.779 17.132 0.2250 0.3066 -0.1997 - 420POPE HX10276 5.467 5.696 17.110 -0.5317 0.9998 -0.4051 - 420POPE HY10277 5.571 5.762 17.236 -1.4529 -0.4420 0.2279 - 420POPE O3110278 5.645 5.765 17.039 0.3247 -0.3150 0.0104 - 420POPE C3110279 5.764 5.772 17.098 0.0402 -0.8671 0.6461 - 420POPE O3210280 5.789 5.827 17.205 0.0794 -0.2097 0.3059 - 420POPE C3210281 5.877 5.708 17.019 -0.2373 -0.1628 -0.3111 - 420POPE H2X10282 5.957 5.683 17.091 0.4267 1.2065 -0.5747 - 420POPE H2Y10283 5.840 5.613 16.974 -1.9746 0.2337 0.2784 - 420POPE C2310284 5.348 6.154 16.687 -0.4797 0.0516 0.6489 - 420POPE H3R10285 5.288 6.134 16.596 1.7702 0.2888 -0.8647 - 420POPE H3S10286 5.275 6.205 16.754 -2.5357 0.2329 -1.6935 - 420POPE C2410287 5.465 6.241 16.640 -0.6123 -0.0896 0.0491 - 420POPE H4R10288 5.442 6.348 16.663 0.9514 0.1793 0.3699 - 420POPE H4S10289 5.555 6.213 16.698 0.3774 -0.5586 -1.7336 - 420POPE C2510290 5.503 6.215 16.495 -0.3039 0.3186 0.0611 - 420POPE H5R10291 5.495 6.108 16.467 2.3481 -0.4087 2.0355 - 420POPE H5S10292 5.436 6.265 16.422 -0.0580 -1.3333 -1.3044 - 420POPE C2610293 5.640 6.279 16.470 -0.3089 0.5691 0.6703 - 420POPE H6R10294 5.716 6.232 16.536 -2.0195 -2.3118 0.6159 - 420POPE H6S10295 5.631 6.388 16.491 1.6991 0.8129 0.3150 - 420POPE C2710296 5.696 6.244 16.332 -0.7766 0.1329 0.5715 - 420POPE H7R10297 5.611 6.255 16.261 -0.2730 -0.4565 -0.1115 - 420POPE H7S10298 5.779 6.314 16.307 -0.7811 -0.4711 -1.1403 - 420POPE C2810299 5.741 6.099 16.320 -0.2787 0.3228 0.1224 - 420POPE H8R10300 5.669 6.024 16.361 1.6915 -0.8108 1.5588 - 420POPE H8S10301 5.742 6.084 16.210 -1.7812 0.5811 0.0741 - 420POPE C2910302 5.878 6.064 16.372 -0.3070 -0.1436 -0.1016 - 420POPE H9110303 5.884 6.082 16.480 0.6053 -1.3576 0.0439 - 420POPE C21010304 5.983 6.011 16.309 0.1278 0.4087 0.1490 - 420POPE H10110305 6.073 5.982 16.365 1.8461 1.7876 -1.8725 - 420POPE C21110306 5.999 5.976 16.163 0.1054 0.0665 0.2251 - 420POPE H11R10307 5.905 5.968 16.105 -0.4781 -2.7244 1.5338 - 420POPE H11S10308 6.052 5.878 16.154 0.0991 0.0908 -0.0717 - 420POPE C21210309 6.083 6.085 16.097 0.5323 -0.2584 0.2365 - 420POPE H12R10310 6.168 6.113 16.163 1.8060 -0.9118 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421POPE H8Y10473 14.597 4.126 17.702 -0.0754 0.0227 -1.2138 - 421POPE C3910474 14.769 4.116 17.578 0.1521 0.0713 0.0515 - 421POPE H9X10475 14.878 4.099 17.591 0.3686 1.6970 0.4154 - 421POPE H9Y10476 14.759 4.209 17.517 2.0400 0.4199 0.2727 - 421POPE C31010477 14.696 4.013 17.493 0.2812 0.1322 -0.1321 - 421POPE H10X10478 14.587 4.017 17.516 -0.1616 0.8051 -2.2648 - 421POPE H10Y10479 14.724 3.910 17.522 -0.4681 0.1395 0.6268 - 421POPE C31110480 14.717 4.034 17.343 0.4698 -0.1717 -0.1476 - 421POPE H11X10481 14.708 4.140 17.309 1.9087 0.3750 1.1598 - 421POPE H11Y10482 14.640 3.968 17.299 -1.8004 0.4916 2.7928 - 421POPE C31210483 14.858 3.983 17.311 0.7321 0.4139 0.0450 - 421POPE H12X10484 14.870 3.888 17.366 -1.6234 0.4365 0.6287 - 421POPE H12Y10485 14.934 4.051 17.355 -0.1652 1.1917 0.4143 - 421POPE C31310486 14.875 3.963 17.160 0.3373 0.5600 -0.0118 - 421POPE H13X10487 14.847 4.057 17.109 0.5820 0.7653 0.2278 - 421POPE H13Y10488 14.802 3.889 17.121 0.9161 0.5048 -0.9902 - 421POPE 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11.709 18.164 0.3017 0.0006 -0.2463 - 425POPE HS10893 15.448 11.741 18.210 -0.6354 -0.0452 -2.1710 - 425POPE O2110894 15.528 11.615 18.058 -0.0695 -0.1233 -0.0809 - 425POPE C2110895 15.405 11.575 18.026 0.0584 0.0246 -0.7467 - 425POPE O2210896 15.304 11.580 18.095 0.6699 -0.3783 0.1649 - 425POPE C2210897 15.416 11.517 17.885 0.4363 -0.7565 -0.3917 - 425POPE H2R10898 15.520 11.478 17.875 0.5201 -0.2452 -1.4815 - 425POPE H2S10899 15.343 11.435 17.872 -0.8131 1.0657 -4.6453 - 425POPE C310900 15.626 11.828 18.110 -0.3675 0.6053 0.0965 - 425POPE HX10901 15.721 11.786 18.071 0.6312 1.0189 2.0841 - 425POPE HY10902 15.657 11.895 18.194 -1.1439 -0.8150 1.5294 - 425POPE O3110903 15.550 11.908 18.020 -0.1030 0.6038 -0.1382 - 425POPE C3110904 15.588 11.899 17.892 -0.0225 -0.4704 -0.0523 - 425POPE O3210905 15.682 11.831 17.855 -0.5413 -1.1289 -0.1430 - 425POPE C3210906 15.499 11.990 17.810 0.4137 0.0423 0.0473 - 425POPE H2X10907 15.399 11.942 17.796 0.9191 -0.4889 -1.8271 - 425POPE H2Y10908 15.495 12.089 17.861 1.0495 1.0549 -1.8219 - 425POPE C2310909 15.389 11.617 17.773 0.4027 -0.3856 -0.0762 - 425POPE H3R10910 15.287 11.595 17.735 0.0224 0.0169 0.7149 - 425POPE H3S10911 15.386 11.719 17.816 0.9191 0.5321 -2.1871 - 425POPE C2410912 15.480 11.587 17.654 0.2807 0.0294 -0.2578 - 425POPE H4R10913 15.459 11.480 17.637 2.2080 -0.5322 0.8148 - 425POPE H4S10914 15.588 11.605 17.674 0.1348 -0.7044 1.1699 - 425POPE C2510915 15.451 11.662 17.524 0.3516 0.0930 -0.2459 - 425POPE H5R10916 15.361 11.615 17.480 -1.0695 -0.4227 3.1792 - 425POPE H5S10917 15.419 11.764 17.557 0.4790 -0.1952 0.7799 - 425POPE C2610918 15.571 11.675 17.429 -0.1144 -0.4304 -0.9121 - 425POPE H6R10919 15.645 11.731 17.490 -1.6829 0.9621 -0.2377 - 425POPE H6S10920 15.605 11.570 17.417 1.1271 -0.2145 0.8107 - 425POPE C2710921 15.544 11.744 17.295 -0.3221 0.7887 -0.2428 - 425POPE H7R10922 15.641 11.745 17.241 -0.6437 0.6864 -0.8226 - 425POPE H7S10923 15.513 11.849 17.314 -1.6436 0.0765 1.5406 - 425POPE C2810924 15.439 11.664 17.218 0.1192 0.4689 -0.5204 - 425POPE H8R10925 15.344 11.632 17.267 -0.3573 0.0509 -1.7129 - 425POPE H8S10926 15.395 11.734 17.144 1.2341 -0.8391 -2.4159 - 425POPE C2910927 15.502 11.554 17.138 -0.2930 -0.2617 0.1569 - 425POPE H9110928 15.612 11.557 17.127 -0.4449 3.0189 -0.7597 - 425POPE C21010929 15.431 11.441 17.124 0.0337 -0.4568 0.0684 - 425POPE H10110930 15.485 11.363 17.067 -0.2320 -2.2424 2.2690 - 425POPE C21110931 15.290 11.411 17.164 -0.0087 0.1342 0.3914 - 425POPE H11R10932 15.257 11.464 17.256 -0.4316 -1.4440 1.1489 - 425POPE H11S10933 15.281 11.303 17.191 -1.3296 -0.4325 -2.2993 - 425POPE C21210934 15.186 11.448 17.058 0.1098 0.3422 0.3352 - 425POPE H12R10935 15.086 11.463 17.103 0.0288 1.0636 -0.0742 - 425POPE H12S10936 15.222 11.542 17.010 -0.3190 -0.0918 -0.8110 - 425POPE C21310937 15.170 11.343 16.948 0.3059 0.1283 0.5055 - 425POPE H13R10938 15.096 11.270 16.988 0.8316 -1.5413 -1.5537 - 425POPE H13S10939 15.270 11.295 16.950 0.4596 0.4787 1.3678 - 425POPE C21410940 15.139 11.395 16.808 0.1280 0.0314 0.5063 - 425POPE H14R10941 15.141 11.325 16.723 -0.0347 1.1155 -0.3932 - 425POPE H14S10942 15.214 11.474 16.786 0.1011 -0.5443 -1.6190 - 425POPE C21510943 15.004 11.467 16.812 0.3199 0.4460 -0.3926 - 425POPE H15R10944 15.015 11.560 16.872 -1.1504 0.7407 -0.5593 - 425POPE H15S10945 14.937 11.395 16.864 1.6804 -0.6436 -0.1596 - 425POPE C21610946 14.956 11.505 16.672 0.2230 -0.3730 -0.5767 - 425POPE H16R10947 15.036 11.552 16.609 0.2280 -2.1879 -1.9343 - 425POPE H16S10948 14.923 11.411 16.623 -1.8855 -0.6837 1.4341 - 425POPE C21710949 14.828 11.588 16.661 -0.0479 -0.6385 0.6045 - 425POPE H17R10950 14.838 11.688 16.708 -0.0911 -1.0530 1.4767 - 425POPE H17S10951 14.751 11.540 16.725 0.6118 -2.7900 -0.1950 - 425POPE C21810952 14.771 11.601 16.519 -0.1195 -0.4553 0.6403 - 425POPE H18R10953 14.780 11.503 16.468 -0.8726 -1.0674 1.6840 - 425POPE H18S10954 14.831 11.681 16.471 1.0076 -2.7580 -1.7631 - 425POPE H18T10955 14.673 11.652 16.528 0.5303 1.0029 -0.6969 - 425POPE C3310956 15.558 12.006 17.670 -0.4561 0.6452 -0.2473 - 425POPE H3X10957 15.572 11.911 17.613 -1.3217 0.6531 -0.4716 - 425POPE H3Y10958 15.481 12.066 17.618 -0.0811 0.2990 -1.2056 - 425POPE C3410959 15.685 12.092 17.659 0.1255 -0.1134 0.4794 - 425POPE H4X10960 15.763 12.015 17.677 -0.2083 -0.8358 -1.1920 - 425POPE H4Y10961 15.687 12.175 17.733 -0.6495 -1.2730 1.8149 - 425POPE C3510962 15.717 12.148 17.521 -0.3691 -0.0438 0.3967 - 425POPE H5X10963 15.642 12.227 17.504 0.7550 1.0195 0.4037 - 425POPE H5Y10964 15.816 12.199 17.524 -0.9384 1.1012 -0.4015 - 425POPE C3610965 15.724 12.047 17.406 -0.0995 0.1775 0.2077 - 425POPE H6X10966 15.621 12.014 17.379 -0.4340 0.9057 0.5885 - 425POPE H6Y10967 15.768 11.948 17.430 -1.1214 -0.0663 1.0481 - 425POPE C3710968 15.772 12.100 17.270 0.2921 -0.3009 0.1729 - 425POPE H7X10969 15.725 12.199 17.253 -0.2796 -0.4097 1.0976 - 425POPE H7Y10970 15.882 12.120 17.271 0.1353 0.5995 -1.4108 - 425POPE C3810971 15.743 11.998 17.160 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16.863 -0.6413 -0.9001 0.2692 - 425POPE H13Y10988 15.525 11.710 16.844 -0.5255 -2.2005 -0.5107 - 425POPE C31410989 15.598 11.592 16.675 -0.4994 0.0402 0.1191 - 425POPE H14X10990 15.691 11.593 16.614 -0.6132 -0.1098 -0.0534 - 425POPE H14Y10991 15.516 11.629 16.610 -0.9231 -0.8708 0.1215 - 425POPE C31510992 15.550 11.449 16.702 -0.4177 -0.0697 -0.3375 - 425POPE H15X10993 15.606 11.397 16.782 2.0248 -0.8042 -2.4705 - 425POPE H15Y10994 15.443 11.457 16.729 0.4201 1.0830 2.6682 - 425POPE C31610995 15.549 11.356 16.580 -0.1527 -0.1769 -0.2633 - 425POPE H16X10996 15.518 11.403 16.484 2.9592 -1.1771 -1.7675 - 425POPE H16Y10997 15.487 11.266 16.599 -1.2488 0.5789 -0.2581 - 425POPE H16Z10998 15.653 11.321 16.564 -0.2112 0.3335 -1.7533 - 426POPE N10999 2.451 10.612 17.643 -0.0211 0.0820 0.3059 - 426POPE HN111000 2.370 10.628 17.580 -1.3299 1.4387 2.3247 - 426POPE HN211001 2.499 10.704 17.652 1.0114 -0.2777 -1.4358 - 426POPE HN311002 2.427 10.582 17.739 -0.0354 0.4968 0.4541 - 426POPE C1211003 2.528 10.508 17.567 -0.5599 0.3297 -0.5856 - 426POPE H12A11004 2.604 10.461 17.633 -0.5950 -0.4680 -1.0859 - 426POPE H12B11005 2.589 10.563 17.491 1.0691 3.2943 2.8991 - 426POPE C1111006 2.440 10.402 17.500 -0.1263 -0.2661 -0.2091 - 426POPE H11A11007 2.355 10.442 17.440 -0.7743 -1.3347 -0.0088 - 426POPE H11B11008 2.499 10.343 17.427 1.1484 1.4904 -0.6150 - 426POPE P11009 2.460 10.194 17.670 -0.5652 0.2679 -0.1921 - 426POPE O1311010 2.559 10.241 17.769 -0.1696 -0.2863 -0.3390 - 426POPE O1411011 2.358 10.093 17.705 -0.0006 -0.2288 0.0075 - 426POPE O1111012 2.544 10.138 17.546 -0.2945 0.2512 -0.0083 - 426POPE O1211013 2.387 10.321 17.606 -0.4880 0.5284 0.2212 - 426POPE C111014 2.493 10.035 17.461 0.2049 -0.1749 0.2113 - 426POPE HA11015 2.383 10.040 17.454 0.3742 0.8181 -1.6784 - 426POPE HB11016 2.519 9.941 17.514 1.1213 -1.9062 -3.3131 - 426POPE C211017 2.547 10.040 17.317 0.0855 0.1640 0.1863 - 426POPE HS11018 2.656 10.019 17.326 0.0339 0.2562 1.0417 - 426POPE O2111019 2.498 10.156 17.250 0.2665 0.4485 0.5151 - 426POPE C2111020 2.581 10.214 17.163 -0.0932 -0.2152 -0.2547 - 426POPE O2211021 2.697 10.182 17.143 0.2414 0.3367 0.7776 - 426POPE C2211022 2.499 10.313 17.082 0.1339 0.1116 -0.1037 - 426POPE H2R11023 2.478 10.400 17.147 -0.6746 0.4230 -0.7814 - 426POPE H2S11024 2.395 10.274 17.074 0.9801 -1.7606 -2.0664 - 426POPE C311025 2.480 9.926 17.239 0.5569 0.2065 -0.2871 - 426POPE HX11026 2.376 9.952 17.210 1.2813 2.9401 -0.4833 - 426POPE HY11027 2.473 9.848 17.318 3.2238 -0.3020 -0.5227 - 426POPE O3111028 2.561 9.877 17.132 0.6518 0.1081 -0.1679 - 426POPE C3111029 2.498 9.831 17.023 -0.3010 -0.0069 0.4257 - 426POPE O3211030 2.378 9.811 17.023 -0.2700 -0.1848 0.0642 - 426POPE C3211031 2.596 9.789 16.915 -0.0244 0.4999 0.4734 - 426POPE H2X11032 2.702 9.778 16.946 -0.1373 0.8946 1.0081 - 426POPE H2Y11033 2.563 9.685 16.895 0.9380 0.6210 -1.8063 - 426POPE C2311034 2.569 10.357 16.953 0.0677 0.1355 -0.1289 - 426POPE H3R11035 2.599 10.267 16.897 1.9234 0.6156 0.1168 - 426POPE H3S11036 2.658 10.423 16.963 -0.3451 0.6978 -0.1054 - 426POPE C2411037 2.466 10.426 16.863 -0.2598 -0.2420 -0.0433 - 426POPE H4R11038 2.371 10.371 16.845 -1.0953 0.7484 1.3287 - 426POPE H4S11039 2.457 10.526 16.911 1.6255 0.7326 -1.6814 - 426POPE C2511040 2.530 10.473 16.732 0.3033 0.0603 0.3255 - 426POPE H5R11041 2.558 10.381 16.677 -2.0034 1.2462 -2.8367 - 426POPE H5S11042 2.628 10.522 16.750 0.8513 -1.3329 1.1916 - 426POPE C2611043 2.446 10.568 16.646 -0.2008 -0.4077 0.3274 - 426POPE H6R11044 2.351 10.513 16.627 -0.2821 0.1520 -0.9132 - 426POPE H6S11045 2.425 10.660 16.704 -4.1307 -0.5993 -0.7413 - 426POPE C2711046 2.505 10.598 16.508 -0.8421 0.1886 0.1683 - 426POPE H7R11047 2.518 10.513 16.438 -1.0346 0.0511 0.3016 - 426POPE H7S11048 2.602 10.652 16.514 -1.6073 1.8212 -2.1735 - 426POPE C2811049 2.421 10.698 16.427 -0.4606 0.3555 0.0065 - 426POPE H8R11050 2.473 10.771 16.363 -1.0229 -0.1170 -0.9955 - 426POPE H8S11051 2.355 10.750 16.500 0.4069 0.8913 0.4359 - 426POPE C2911052 2.331 10.633 16.326 0.0820 0.0605 -0.2812 - 426POPE H9111053 2.234 10.594 16.360 1.3603 -2.8488 0.1162 - 426POPE C21011054 2.367 10.594 16.203 0.1328 0.1570 -0.2971 - 426POPE H10111055 2.298 10.535 16.141 -0.8859 -0.6287 1.5922 - 426POPE C21111056 2.504 10.610 16.144 0.0899 -0.0838 -0.4638 - 426POPE H11R11057 2.574 10.625 16.230 -1.5623 0.9428 0.7026 - 426POPE H11S11058 2.521 10.509 16.103 -2.0649 -0.2232 -1.0388 - 426POPE C21211059 2.508 10.726 16.044 -0.5265 0.8524 0.5939 - 426POPE H12R11060 2.612 10.738 16.007 -1.1394 -0.0828 -1.4120 - 426POPE H12S11061 2.477 10.822 16.091 -1.7187 -0.1033 1.7749 - 426POPE C21311062 2.428 10.693 15.919 0.4604 0.3439 0.1024 - 426POPE H13R11063 2.442 10.593 15.871 1.6970 1.3339 -1.6227 - 426POPE H13S11064 2.323 10.694 15.955 1.2393 0.1894 2.3470 - 426POPE C21411065 2.443 10.795 15.806 0.0152 -0.2377 -0.4947 - 426POPE H14R11066 2.541 10.780 15.758 -1.0815 -0.3636 -2.7116 - 426POPE H14S11067 2.458 10.901 15.838 2.8122 -1.8029 3.4259 - 426POPE C21511068 2.357 10.786 15.679 -0.6466 -0.3712 -0.0310 - 426POPE H15R11069 2.355 10.886 15.632 -0.4207 0.2133 1.1772 - 426POPE H15S11070 2.258 10.749 15.715 -1.4237 -1.0545 -2.8764 - 426POPE C21611071 2.403 10.685 15.573 -1.0363 -0.5081 -0.0602 - 426POPE H16R11072 2.389 10.576 15.589 0.1803 0.4861 8.1136 - 426POPE H16S11073 2.513 10.688 15.558 -0.9344 -0.8747 0.5843 - 426POPE C21711074 2.352 10.703 15.430 -0.1101 0.0758 -0.3217 - 426POPE H17R11075 2.395 10.799 15.393 0.0475 1.0352 2.3748 - 426POPE H17S11076 2.378 10.619 15.362 0.0697 0.6682 -0.9790 - 426POPE C21811077 2.200 10.705 15.422 -0.1537 0.0817 0.5138 - 426POPE H18R11078 2.163 10.805 15.453 3.3141 -0.0059 4.9973 - 426POPE H18S11079 2.171 10.683 15.317 3.3116 -0.9415 -0.2275 - 426POPE H18T11080 2.150 10.632 15.490 1.8278 -0.8976 0.9230 - 426POPE C3311081 2.573 9.867 16.785 0.0919 -0.1082 0.1001 - 426POPE H3X11082 2.471 9.883 16.744 -0.3847 -2.2992 0.4204 - 426POPE H3Y11083 2.607 9.799 16.703 1.5838 -0.3400 0.9057 - 426POPE C3411084 2.655 9.995 16.769 0.0261 -0.0772 -0.0482 - 426POPE H4X11085 2.626 10.055 16.680 -0.9267 0.9906 0.9720 - 426POPE H4Y11086 2.634 10.056 16.859 0.1789 -1.2798 0.7816 - 426POPE C3511087 2.806 9.975 16.759 0.0475 0.0417 0.0372 - 426POPE H5X11088 2.837 9.932 16.661 -0.1172 -0.2401 0.1162 - 426POPE H5Y11089 2.824 9.896 16.836 -1.2940 -0.4612 -0.1556 - 426POPE C3611090 2.890 10.095 16.803 0.2519 0.2093 -0.7969 - 426POPE H6X11091 2.871 10.170 16.722 -0.2326 -0.9551 -1.7712 - 426POPE H6Y11092 2.840 10.134 16.895 0.2342 0.9185 -1.1047 - 426POPE C3711093 3.036 10.055 16.823 -0.0584 -0.7216 -0.4066 - 426POPE H7X11094 3.052 9.980 16.904 1.0066 2.0453 1.9885 - 426POPE H7Y11095 3.063 10.008 16.726 3.4930 1.3634 -0.4297 - 426POPE C3811096 3.127 10.173 16.858 -0.2898 -0.7013 0.1632 - 426POPE H8X11097 3.235 10.155 16.844 -0.0736 -0.4988 1.5683 - 426POPE H8Y11098 3.101 10.254 16.786 0.8360 1.4643 2.1489 - 426POPE C3911099 3.104 10.242 16.993 -0.1942 0.0496 -0.2205 - 426POPE H9X11100 3.121 10.170 17.075 0.3744 0.5205 0.0679 - 426POPE H9Y11101 3.000 10.283 16.997 -0.7432 -1.5219 1.6431 - 426POPE C31011102 3.205 10.352 17.026 -0.2079 -0.1675 0.5604 - 426POPE H10X11103 3.161 10.446 16.985 2.5457 0.4253 -1.0316 - 426POPE H10Y11104 3.297 10.330 16.969 -0.4630 0.8042 -0.2220 - 426POPE C31111105 3.249 10.370 17.172 0.7398 -0.6627 0.3345 - 426POPE H11X11106 3.171 10.414 17.238 0.4992 0.0186 -0.3864 - 426POPE H11Y11107 3.262 10.270 17.217 -0.3153 -0.4543 1.1143 - 426POPE C31211108 3.381 10.446 17.183 0.0764 0.5061 0.3454 - 426POPE H12X11109 3.450 10.409 17.104 -0.5002 -2.5765 1.2639 - 426POPE H12Y11110 3.360 10.552 17.159 -0.6888 -0.0769 -1.5449 - 426POPE C31311111 3.452 10.419 17.316 0.1027 0.5177 0.3349 - 426POPE H13X11112 3.376 10.449 17.392 -1.2424 0.0069 -0.8002 - 426POPE H13Y11113 3.542 10.483 17.323 -0.1419 0.5313 3.9125 - 426POPE C31411114 3.490 10.273 17.342 0.5796 0.5317 -0.2508 - 426POPE H14X11115 3.396 10.213 17.342 1.1678 -0.3930 -0.1688 - 426POPE H14Y11116 3.547 10.218 17.264 0.7364 0.1787 0.1140 - 426POPE C31511117 3.560 10.261 17.478 -0.2106 0.2583 0.1314 - 426POPE H15X11118 3.657 10.314 17.470 -1.0332 1.6909 -0.4556 - 426POPE H15Y11119 3.507 10.310 17.562 -0.1095 0.6251 -0.0306 - 426POPE C31611120 3.592 10.114 17.502 -0.1800 0.2511 0.0545 - 426POPE H16X11121 3.670 10.068 17.437 -1.9108 -1.6495 -0.6921 - 426POPE H16Y11122 3.508 10.041 17.494 1.1040 -1.2286 -0.1181 - 426POPE H16Z11123 3.632 10.101 17.605 2.9327 0.6928 -1.0914 - 427POPE N11124 7.424 3.031 18.266 -0.1799 0.3832 -0.1158 - 427POPE HN111125 7.412 3.111 18.332 -2.6763 -0.8860 0.9872 - 427POPE HN211126 7.364 3.059 18.186 0.3246 0.0577 -0.6010 - 427POPE HN311127 7.387 2.945 18.312 -0.3177 0.2192 -0.5306 - 427POPE C1211128 7.566 2.993 18.232 -0.0417 0.0844 0.7682 - 427POPE H12A11129 7.570 2.938 18.136 0.5909 1.2858 0.0964 - 427POPE H12B11130 7.615 3.092 18.223 -0.3280 0.0412 -1.1430 - 427POPE C1111131 7.635 2.910 18.341 0.0808 -0.9316 -0.0857 - 427POPE H11A11132 7.579 2.814 18.337 -1.0882 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H11R11182 8.493 2.368 17.195 0.3443 0.6615 -1.0262 - 427POPE H11S11183 8.329 2.329 17.149 -0.1768 -0.0277 -1.4238 - 427POPE C21211184 8.458 2.414 16.991 0.0195 0.2853 -0.3485 - 427POPE H12R11185 8.515 2.321 16.972 0.2151 -0.1303 2.3137 - 427POPE H12S11186 8.513 2.506 16.962 4.0560 -1.7626 0.7877 - 427POPE C21311187 8.338 2.399 16.896 -0.1539 0.1873 -0.1367 - 427POPE H13R11188 8.358 2.455 16.803 0.5640 -1.0702 -0.7280 - 427POPE H13S11189 8.252 2.437 16.955 0.6922 2.1424 -0.1594 - 427POPE C21411190 8.313 2.254 16.858 0.2440 0.0443 0.1541 - 427POPE H14R11191 8.402 2.215 16.803 -0.5850 -2.5929 0.6463 - 427POPE H14S11192 8.300 2.194 16.951 -0.9190 1.1997 0.7273 - 427POPE C21511193 8.193 2.220 16.769 -0.0063 -0.0143 0.5013 - 427POPE H15R11194 8.206 2.279 16.676 -0.3649 0.1775 0.5790 - 427POPE H15S11195 8.098 2.255 16.815 -0.1174 -1.6730 1.5098 - 427POPE C21611196 8.159 2.074 16.738 -0.2943 0.0577 0.4618 - 427POPE H16R11197 8.211 2.014 16.816 -0.3990 -2.2140 -1.2116 - 427POPE H16S11198 8.052 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-0.1478 -0.0901 0.1414 - 429POPE H15R11444 8.609 10.057 16.961 1.9689 -1.2036 -1.1320 - 429POPE H15S11445 8.772 10.123 16.957 -0.3874 0.0651 -1.5325 - 429POPE C21611446 8.619 10.252 16.869 0.8929 0.0473 -0.1965 - 429POPE H16R11447 8.513 10.278 16.891 0.3203 -1.8296 -0.7350 - 429POPE H16S11448 8.669 10.349 16.890 -0.7590 1.0330 -0.7787 - 429POPE C21711449 8.634 10.201 16.726 -0.3422 -0.3267 -0.1814 - 429POPE H17R11450 8.586 10.101 16.727 0.4378 -0.6975 -0.0986 - 429POPE H17S11451 8.742 10.177 16.717 -0.3440 -0.5076 0.2170 - 429POPE C21811452 8.575 10.291 16.617 0.1208 0.3403 0.1159 - 429POPE H18R11453 8.640 10.379 16.599 0.8430 -0.2538 -0.1898 - 429POPE H18S11454 8.569 10.242 16.518 0.8060 1.5433 -0.5248 - 429POPE H18T11455 8.478 10.335 16.648 0.9099 0.5799 2.2799 - 429POPE C3311456 9.613 9.062 17.855 -0.4432 0.1184 0.4529 - 429POPE H3X11457 9.718 9.028 17.838 -0.4004 -0.7234 2.3525 - 429POPE H3Y11458 9.543 8.990 17.807 1.2811 -0.6639 -0.9189 - 429POPE C3411459 9.606 9.189 17.771 0.7746 -0.0536 0.0658 - 429POPE H4X11460 9.675 9.266 17.812 1.3663 -1.1100 1.0541 - 429POPE H4Y11461 9.500 9.221 17.764 1.2206 2.0153 2.4450 - 429POPE C3511462 9.660 9.167 17.630 0.0201 0.2819 -0.2672 - 429POPE H5X11463 9.673 9.266 17.580 -1.1211 -0.3026 -1.7122 - 429POPE H5Y11464 9.767 9.146 17.653 0.0382 1.3496 0.6674 - 429POPE C3611465 9.579 9.071 17.542 0.0432 0.0843 -0.0695 - 429POPE H6X11466 9.494 9.132 17.579 -0.9741 -0.7016 -1.1428 - 429POPE H6Y11467 9.681 9.063 17.498 -1.1209 -0.0315 -2.7453 - 429POPE C3711468 9.528 9.106 17.403 -0.5790 0.1553 0.1708 - 429POPE H7X11469 9.588 9.058 17.323 -0.8764 -1.6722 1.0407 - 429POPE H7Y11470 9.432 9.050 17.394 0.5684 -1.9354 0.8876 - 429POPE C3811471 9.488 9.250 17.370 0.4577 0.3767 -0.1353 - 429POPE H8X11472 9.455 9.253 17.264 -0.8248 3.7228 0.3265 - 429POPE H8Y11473 9.578 9.315 17.372 0.7901 -0.1467 2.6319 - 429POPE C3911474 9.377 9.315 17.454 -0.2939 -0.6534 -0.3448 - 429POPE H9X11475 9.416 9.396 17.519 0.1770 -0.7049 -0.5589 - 429POPE H9Y11476 9.336 9.235 17.519 0.1947 -0.6529 -0.0322 - 429POPE C31011477 9.254 9.373 17.384 0.2180 0.3404 -0.4354 - 429POPE H10X11478 9.198 9.300 17.322 0.5474 -0.4598 0.2036 - 429POPE H10Y11479 9.184 9.406 17.463 1.7861 -0.5266 1.3325 - 429POPE C31111480 9.288 9.494 17.297 -0.1964 0.5732 -0.2540 - 429POPE H11X11481 9.386 9.474 17.250 -1.0799 -1.7437 -1.1172 - 429POPE H11Y11482 9.299 9.578 17.369 2.9746 1.1154 -1.3674 - 429POPE C31211483 9.193 9.531 17.182 -0.5995 0.5805 0.0773 - 429POPE H12X11484 9.193 9.449 17.107 1.4170 -0.6536 1.3978 - 429POPE H12Y11485 9.223 9.619 17.123 -1.5602 -0.0636 -1.3577 - 429POPE C31311486 9.048 9.552 17.227 -0.7166 0.0595 -0.0362 - 429POPE H13X11487 8.981 9.593 17.148 -1.9462 -1.2383 0.3187 - 429POPE H13Y11488 9.018 9.453 17.269 2.9366 -1.0340 -0.0017 - 429POPE C31411489 9.037 9.648 17.345 0.0016 0.0301 0.0414 - 429POPE H14X11490 8.931 9.669 17.372 0.3267 0.3179 1.1460 - 429POPE H14Y11491 9.084 9.592 17.428 1.8465 0.2232 -0.8747 - 429POPE C31511492 9.106 9.783 17.327 -0.0655 0.0533 -0.1310 - 429POPE H15X11493 9.198 9.778 17.266 0.5586 2.4439 0.5741 - 429POPE H15Y11494 9.046 9.851 17.263 -2.5318 -1.2387 0.7878 - 429POPE C31611495 9.136 9.851 17.460 -1.0064 0.2689 -0.0374 - 429POPE H16X11496 9.192 9.785 17.530 -0.2378 1.9122 0.9242 - 429POPE H16Y11497 9.203 9.940 17.457 0.3735 -0.6590 2.2889 - 429POPE H16Z11498 9.040 9.885 17.504 -2.2526 -1.4683 -1.4455 - 430POPE N11499 13.439 3.028 18.761 -0.3378 0.3299 -0.2233 - 430POPE HN111500 13.377 3.103 18.728 -0.3197 0.1301 -0.7246 - 430POPE HN211501 13.385 2.941 18.782 -1.0473 0.7502 -0.3182 - 430POPE HN311502 13.486 3.060 18.848 -0.9462 -1.5168 0.8004 - 430POPE C1211503 13.534 3.008 18.646 -0.0388 -0.0562 0.0977 - 430POPE H12A11504 13.601 3.097 18.650 -0.2113 0.1181 -0.9292 - 430POPE H12B11505 13.490 3.001 18.544 -0.1214 -0.7245 0.1723 - 430POPE C1111506 13.621 2.884 18.670 -0.2550 -0.1828 0.1943 - 430POPE H11A11507 13.696 2.868 18.590 1.5154 2.7911 1.2211 - 430POPE H11B11508 13.547 2.802 18.677 -1.8507 1.4298 2.3770 - 430POPE P11509 13.826 2.951 18.815 0.1612 -0.2598 -0.0452 - 430POPE O1311510 13.882 2.895 18.940 0.1568 0.0401 0.0936 - 430POPE O1411511 13.831 3.099 18.805 0.1413 -0.2552 0.0127 - 430POPE O1111512 13.897 2.879 18.691 -0.0414 -0.4470 -0.0681 - 430POPE O1211513 13.677 2.894 18.801 0.1460 -0.2138 0.0263 - 430POPE C111514 13.910 2.737 18.678 0.0258 -0.4202 -0.2965 - 430POPE HA11515 13.812 2.685 18.691 0.1558 -0.4972 0.4099 - 430POPE HB11516 13.978 2.697 18.756 -0.2247 -2.5754 -1.1643 - 430POPE C211517 13.955 2.692 18.538 0.0221 -0.2386 -0.3598 - 430POPE HS11518 14.039 2.620 18.549 0.6885 0.6911 0.7410 - 430POPE O2111519 13.994 2.806 18.461 0.6029 -0.4417 -0.3568 - 430POPE C2111520 14.109 2.864 18.495 0.2411 0.1271 -0.0905 - 430POPE O2211521 14.190 2.820 18.575 0.3787 -0.0730 -0.3505 - 430POPE C2211522 14.126 2.994 18.417 -0.3425 -0.0293 -0.4748 - 430POPE H2R11523 14.023 3.028 18.396 -0.3507 0.7107 0.8342 - 430POPE H2S11524 14.178 3.072 18.476 -0.5559 0.0946 -0.4560 - 430POPE C311525 13.837 2.626 18.465 -0.4324 0.1578 0.0082 - 430POPE HX11526 13.790 2.553 18.534 1.5989 -0.2877 0.9281 - 430POPE HY11527 13.755 2.698 18.445 -1.9644 -1.2704 1.0973 - 430POPE O3111528 13.885 2.565 18.345 -0.3588 0.2455 -0.0053 - 430POPE C3111529 13.896 2.433 18.347 -0.3488 0.2458 0.0737 - 430POPE O3211530 13.861 2.356 18.435 -0.4171 -0.0087 -0.1704 - 430POPE C3211531 13.947 2.385 18.211 -1.1220 0.0441 -0.1390 - 430POPE H2X11532 13.872 2.417 18.135 0.5940 -1.3600 -2.4260 - 430POPE H2Y11533 14.045 2.432 18.189 0.0184 -2.0129 0.5025 - 430POPE C2311534 14.185 2.966 18.278 0.2546 -0.1015 -0.2194 - 430POPE H3R11535 14.213 3.063 18.232 1.3169 -0.4412 -0.2816 - 430POPE H3S11536 14.276 2.903 18.271 -0.8172 -1.5064 -1.7652 - 430POPE C2411537 14.082 2.907 18.182 -0.0070 -0.0791 0.0466 - 430POPE H4R11538 14.063 2.800 18.204 -2.0070 -0.3878 -2.9899 - 430POPE H4S11539 13.985 2.962 18.190 -0.0372 -0.1616 0.2515 - 430POPE C2511540 14.129 2.920 18.037 0.6569 0.0823 0.2727 - 430POPE H5R11541 14.123 3.026 18.006 -0.6128 -0.3143 -0.8417 - 430POPE H5S11542 14.239 2.905 18.029 0.5551 -1.3995 1.7768 - 430POPE C2611543 14.044 2.832 17.945 0.6176 -0.1977 0.5766 - 430POPE H6R11544 13.956 2.891 17.912 0.6455 -0.5013 -0.0434 - 430POPE H6S11545 14.018 2.731 17.983 2.2889 -1.3956 -1.4500 - 430POPE C2711546 14.130 2.811 17.820 -0.0162 0.3769 0.0313 - 430POPE H7R11547 14.155 2.912 17.782 -1.3456 0.4195 -0.7252 - 430POPE H7S11548 14.225 2.759 17.846 -0.7302 -0.6321 0.6409 - 430POPE C2811549 14.077 2.725 17.705 -0.3154 0.1251 0.3572 - 430POPE H8R11550 14.164 2.684 17.650 1.0374 0.5971 2.1609 - 430POPE H8S11551 14.024 2.792 17.634 -1.0038 -1.1924 -0.3629 - 430POPE C2911552 13.997 2.604 17.743 -0.1509 -0.1428 -0.1428 - 430POPE H9111553 14.046 2.527 17.805 -1.5419 -0.5089 0.5167 - 430POPE C21011554 13.871 2.573 17.707 -0.0775 -0.5165 -0.0814 - 430POPE H10111555 13.842 2.471 17.738 -2.0391 0.1637 0.3490 - 430POPE C21111556 13.771 2.657 17.634 0.1286 -0.0501 0.1733 - 430POPE H11R11557 13.800 2.764 17.639 1.0617 -0.3158 0.4670 - 430POPE H11S11558 13.672 2.646 17.684 -0.0353 1.1855 0.1338 - 430POPE C21211559 13.758 2.605 17.490 -0.5024 0.4621 0.0424 - 430POPE H12R11560 13.756 2.495 17.474 -1.2419 0.4567 0.1615 - 430POPE H12S11561 13.834 2.660 17.430 0.1044 -1.0580 -0.5635 - 430POPE C21311562 13.639 2.662 17.414 -0.0832 0.3810 -0.6875 - 430POPE H13R11563 13.668 2.768 17.396 -1.0020 0.5203 -1.3982 - 430POPE H13S11564 13.543 2.654 17.470 -1.5573 2.6298 -2.8317 - 430POPE C21411565 13.626 2.587 17.281 0.3568 -0.5243 -0.2212 - 430POPE H14R11566 13.588 2.485 17.305 -1.2821 0.1878 0.2319 - 430POPE H14S11567 13.719 2.571 17.222 0.7619 0.3619 0.1709 - 430POPE C21511568 13.517 2.639 17.187 0.3609 0.0532 0.1159 - 430POPE H15R11569 13.484 2.553 17.125 0.9978 -0.9324 1.1221 - 430POPE H15S11570 13.433 2.672 17.252 1.3625 2.4519 0.1772 - 430POPE C21611571 13.561 2.755 17.099 0.0530 0.0908 0.0080 - 430POPE H16R11572 13.602 2.840 17.157 -1.0039 0.1631 0.6431 - 430POPE H16S11573 13.637 2.726 17.022 0.6074 2.9689 -0.5480 - 430POPE C21711574 13.434 2.808 17.033 0.4387 0.6757 -0.2886 - 430POPE H17R11575 13.386 2.724 16.978 1.5424 -1.0898 1.4184 - 430POPE H17S11576 13.365 2.848 17.111 -0.1168 -0.4094 -0.2206 - 430POPE C21811577 13.460 2.913 16.926 -0.3497 0.3094 -0.8410 - 430POPE H18R11578 13.500 2.857 16.838 0.3106 -1.8028 0.8326 - 430POPE H18S11579 13.361 2.942 16.884 -1.0399 -0.3331 0.3503 - 430POPE H18T11580 13.530 2.996 16.950 0.4195 -0.5390 -0.1452 - 430POPE C3311581 13.953 2.233 18.201 -1.0380 0.0327 0.0882 - 430POPE H3X11582 13.862 2.183 18.239 -1.7448 -0.1240 -1.7748 - 430POPE H3Y11583 14.029 2.209 18.278 0.1619 1.7392 -0.5682 - 430POPE C3411584 13.985 2.176 18.062 -0.2320 -0.0495 0.2982 - 430POPE H4X11585 14.069 2.232 18.016 -0.7386 0.8193 0.4183 - 430POPE H4Y11586 14.029 2.075 18.066 -0.4269 -0.0991 1.1114 - 430POPE C3511587 13.863 2.190 17.970 -0.1287 0.2212 0.1932 - 430POPE H5X11588 13.831 2.293 17.943 0.9829 -0.0318 -2.0934 - 430POPE H5Y11589 13.775 2.146 18.020 0.3421 -1.6853 -0.6721 - 430POPE C3611590 13.882 2.102 17.846 0.4311 0.4012 0.1519 - 430POPE H6X11591 13.779 2.107 17.805 0.4316 -2.8336 -0.2562 - 430POPE H6Y11592 13.911 1.998 17.871 -0.1643 0.4670 1.1094 - 430POPE C3711593 13.980 2.157 17.743 0.0835 0.3876 -0.1940 - 430POPE H7X11594 14.082 2.132 17.780 0.1465 3.0122 1.4082 - 430POPE H7Y11595 13.962 2.267 17.738 0.5292 0.4753 0.1262 - 430POPE C3811596 13.959 2.096 17.604 -0.1978 -0.5435 0.2636 - 430POPE H8X11597 13.943 1.988 17.622 0.1945 -0.8190 -1.0067 - 430POPE H8Y11598 14.058 2.110 17.555 -0.4883 -0.9454 -0.4192 - 430POPE C3911599 13.849 2.169 17.527 0.3995 -0.3652 -0.4223 - 430POPE H9X11600 13.886 2.265 17.484 0.1767 1.2908 3.0321 - 430POPE H9Y11601 13.761 2.200 17.588 1.4634 -1.2952 1.5869 - 430POPE C31011602 13.810 2.089 17.403 -0.0742 -0.2815 -0.3329 - 430POPE H10X11603 13.727 2.139 17.349 -0.5799 0.9779 1.6432 - 430POPE H10Y11604 13.785 1.987 17.441 -0.6126 0.0887 0.2965 - 430POPE C31111605 13.914 2.070 17.292 -0.0167 0.3386 -0.3854 - 430POPE H11X11606 13.944 2.170 17.254 0.9838 1.3182 2.9228 - 430POPE H11Y11607 14.005 2.016 17.326 -2.6766 -3.0521 1.3185 - 430POPE C31211608 13.862 1.992 17.172 0.2619 -0.2138 -0.1528 - 430POPE H12X11609 13.775 2.048 17.132 -1.2526 -2.7791 -0.4824 - 430POPE H12Y11610 13.829 1.889 17.200 -0.3371 -0.5930 -2.2425 - 430POPE C31311611 13.971 1.973 17.066 0.2251 -0.6968 -0.1149 - 430POPE H13X11612 14.011 2.075 17.046 -0.1487 -0.2563 1.3694 - 430POPE H13Y11613 14.043 1.904 17.113 0.2411 -0.5492 0.0882 - 430POPE C31411614 13.902 1.925 16.938 -0.1662 -0.4123 0.0074 - 430POPE H14X11615 13.848 2.016 16.903 -0.9769 -0.3053 1.5242 - 430POPE H14Y11616 13.827 1.845 16.958 -1.1155 -0.1783 -2.5396 - 430POPE C31511617 14.012 1.888 16.839 0.0985 -0.1687 0.1925 - 430POPE H15X11618 14.065 1.799 16.879 -1.1283 -0.9870 -0.0087 - 430POPE H15Y11619 14.087 1.969 16.830 1.7458 -1.4434 2.4186 - 430POPE C31611620 13.957 1.847 16.702 0.5384 -0.1024 0.0049 - 430POPE H16X11621 14.041 1.813 16.638 0.5497 0.0051 -0.0442 - 430POPE H16Y11622 13.908 1.930 16.647 0.1596 -1.4124 -1.6363 - 430POPE H16Z11623 13.888 1.761 16.712 0.8790 -0.1692 1.8199 - 431POPE N11624 2.801 10.061 17.749 0.2679 -0.7007 0.0810 - 431POPE HN111625 2.722 10.117 17.712 0.0452 -1.4157 -0.5252 - 431POPE HN211626 2.857 10.118 17.816 -0.0484 0.1534 -0.3775 - 431POPE HN311627 2.775 9.969 17.790 -0.0745 -1.2563 -1.3617 - 431POPE C1211628 2.878 10.026 17.623 -0.1612 -0.3254 -0.2901 - 431POPE H12A11629 2.798 10.015 17.546 -0.1594 -0.9272 -0.2094 - 431POPE H12B11630 2.940 10.113 17.596 -2.2627 1.5213 0.8280 - 431POPE C1111631 2.963 9.902 17.653 0.0735 -0.1060 -0.0368 - 431POPE H11A11632 2.904 9.816 17.693 1.2184 -1.1417 -0.5724 - 431POPE H11B11633 3.016 9.931 17.746 0.0760 -0.4583 0.0804 - 431POPE P11634 3.175 9.768 17.588 0.1389 0.0027 0.0789 - 431POPE O1311635 3.101 9.665 17.665 0.8689 -0.2258 0.4705 - 431POPE O1411636 3.277 9.850 17.656 -0.1389 -0.3276 0.8861 - 431POPE O1111637 3.231 9.700 17.454 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432POPE H9Y11851 7.014 4.093 16.344 0.7364 0.1682 -1.5018 - 432POPE C31011852 7.061 3.987 16.165 0.1046 0.2365 0.0824 - 432POPE H10X11853 7.169 3.992 16.189 0.0612 0.9450 0.1477 - 432POPE H10Y11854 7.049 3.889 16.116 1.6861 -0.3077 0.7892 - 432POPE C31111855 7.030 4.105 16.073 0.2596 0.1509 -0.0679 - 432POPE H11X11856 6.921 4.126 16.072 0.1849 0.0123 3.8197 - 432POPE H11Y11857 7.081 4.194 16.116 -0.5852 0.6410 -0.1016 - 432POPE C31211858 7.079 4.077 15.931 -0.5167 0.0706 -0.3286 - 432POPE H12X11859 7.183 4.040 15.923 -0.5375 0.4425 -2.3998 - 432POPE H12Y11860 7.012 3.999 15.889 -0.9578 0.2072 0.1184 - 432POPE C31311861 7.072 4.198 15.838 -0.0552 0.4788 0.1641 - 432POPE H13X11862 6.964 4.215 15.821 -0.1359 0.9431 1.1369 - 432POPE H13Y11863 7.124 4.187 15.740 0.3009 0.7225 0.3302 - 432POPE C31411864 7.130 4.329 15.892 0.6886 -0.0355 0.6197 - 432POPE H14X11865 7.231 4.317 15.935 0.3747 -1.1735 1.0510 - 432POPE H14Y11866 7.070 4.365 15.979 1.3766 0.4005 0.9017 - 432POPE C31511867 7.121 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0.5842 - 433POPE C311900 13.230 5.838 18.323 0.1082 -0.2166 0.0862 - 433POPE HX11901 13.256 5.734 18.354 1.3631 0.4181 1.1458 - 433POPE HY11902 13.318 5.902 18.346 -1.2927 1.8665 -0.3922 - 433POPE O3111903 13.204 5.848 18.182 0.5774 0.5062 0.0438 - 433POPE C3111904 13.294 5.784 18.109 -0.0900 -0.3437 -0.0368 - 433POPE O3211905 13.367 5.695 18.149 -0.9155 -0.7637 0.5150 - 433POPE C3211906 13.279 5.823 17.962 -0.4217 0.7677 0.2877 - 433POPE H2X11907 13.271 5.932 17.940 -1.6038 1.3485 3.4255 - 433POPE H2Y11908 13.188 5.769 17.927 1.1798 -0.5814 -1.7683 - 433POPE C2311909 12.748 5.665 18.366 0.2859 -0.8697 -0.0317 - 433POPE H3R11910 12.735 5.761 18.311 -1.1314 -1.6541 -1.0976 - 433POPE H3S11911 12.815 5.606 18.301 0.4142 -1.3497 0.5340 - 433POPE C2411912 12.616 5.590 18.385 0.3124 -0.7695 0.5728 - 433POPE H4R11913 12.637 5.515 18.465 1.1208 -0.2955 0.7844 - 433POPE H4S11914 12.586 5.527 18.299 -0.3395 1.3614 -0.7788 - 433POPE C2511915 12.492 5.667 18.431 0.5289 -0.0160 -0.1325 - 433POPE H5R11916 12.464 5.744 18.356 -0.6622 -2.8652 -2.5853 - 433POPE H5S11917 12.512 5.724 18.525 0.9572 1.2928 -0.9993 - 433POPE C2611918 12.376 5.570 18.452 0.1365 0.5855 0.4969 - 433POPE H6R11919 12.369 5.546 18.560 2.3561 -2.2814 0.0096 - 433POPE H6S11920 12.398 5.467 18.417 -4.1616 0.0768 -0.7858 - 433POPE C2711921 12.239 5.614 18.400 0.4723 0.4285 -0.5058 - 433POPE H7R11922 12.251 5.724 18.399 0.3637 0.4343 -1.6647 - 433POPE H7S11923 12.161 5.589 18.475 0.2431 -1.3285 -1.3269 - 433POPE C2811924 12.191 5.559 18.265 -0.6244 -0.5751 0.2851 - 433POPE H8R11925 12.080 5.557 18.261 -0.6667 1.1826 0.6009 - 433POPE H8S11926 12.224 5.454 18.252 2.4533 0.2073 1.8038 - 433POPE C2911927 12.249 5.631 18.147 -0.6464 -0.5336 0.2933 - 433POPE H9111928 12.356 5.616 18.130 -0.2099 1.1911 1.5207 - 433POPE C21011929 12.179 5.684 18.046 -0.4858 -0.4309 0.2418 - 433POPE H10111930 12.238 5.719 17.960 1.2396 0.2068 1.6871 - 433POPE C21111931 12.030 5.705 18.034 -0.4085 -0.0261 0.1027 - 433POPE H11R11932 12.009 5.811 18.060 0.4693 0.1622 0.0772 - 433POPE H11S11933 11.974 5.644 18.108 0.6597 -0.4222 0.5974 - 433POPE C21211934 11.975 5.674 17.895 -0.2793 -0.0096 0.0296 - 433POPE H12R11935 12.012 5.740 17.814 -1.9764 1.8626 0.7461 - 433POPE H12S11936 11.865 5.692 17.903 -0.4739 -1.3583 0.2800 - 433POPE C21311937 11.999 5.529 17.854 0.3644 0.0587 0.1794 - 433POPE H13R11938 11.910 5.474 17.890 -0.1083 0.0771 -0.9799 - 433POPE H13S11939 12.093 5.488 17.898 -0.4517 -1.1131 0.8469 - 433POPE C21411940 12.019 5.518 17.703 0.7443 1.0286 0.1564 - 433POPE H14R11941 12.091 5.597 17.674 -0.8802 1.5894 -2.4095 - 433POPE H14S11942 12.057 5.415 17.688 -1.1983 0.3437 -0.1206 - 433POPE C21511943 11.888 5.528 17.625 0.5588 -0.0446 0.3212 - 433POPE H15R11944 11.818 5.455 17.671 -1.1147 1.0595 -0.4678 - 433POPE H15S11945 11.836 5.626 17.634 -0.5930 -0.6177 -0.0065 - 433POPE C21611946 11.899 5.481 17.479 -0.1367 -0.0621 0.2627 - 433POPE H16R11947 11.966 5.546 17.419 -0.7570 0.0349 -0.3206 - 433POPE H16S11948 11.944 5.379 17.476 0.6647 0.1591 3.6714 - 433POPE C21711949 11.758 5.472 17.420 0.1230 0.3831 -0.4222 - 433POPE H17R11950 11.712 5.569 17.393 1.1865 0.5929 -1.4729 - 433POPE H17S11951 11.690 5.444 17.504 -2.2673 1.7466 -1.9093 - 433POPE C21811952 11.735 5.368 17.310 -0.2527 -0.3120 0.2928 - 433POPE H18R11953 11.801 5.395 17.225 1.2516 -0.9733 1.2509 - 433POPE H18S11954 11.751 5.263 17.343 1.3336 -0.4064 -0.7429 - 433POPE H18T11955 11.630 5.382 17.277 -0.4903 -0.8576 0.8251 - 433POPE C3311956 13.393 5.768 17.877 -0.6942 0.0803 0.3744 - 433POPE H3X11957 13.357 5.763 17.772 -1.2441 -1.0953 0.6301 - 433POPE H3Y11958 13.421 5.664 17.902 -0.5162 0.4385 1.6946 - 433POPE C3411959 13.506 5.870 17.885 0.3649 -1.1116 0.5490 - 433POPE H4X11960 13.476 5.964 17.834 1.7676 -1.4387 -0.9011 - 433POPE H4Y11961 13.536 5.877 17.992 -1.1943 1.1509 0.8296 - 433POPE C3511962 13.638 5.830 17.818 0.4743 0.1415 0.0089 - 433POPE H5X11963 13.717 5.892 17.865 0.5064 1.1322 -1.3690 - 433POPE H5Y11964 13.661 5.725 17.844 0.1415 0.1477 0.3138 - 433POPE C3611965 13.635 5.877 17.673 0.3830 0.1466 0.0019 - 433POPE H6X11966 13.615 5.987 17.679 1.1281 0.3384 -1.0379 - 433POPE H6Y11967 13.562 5.829 17.604 -0.0534 1.6325 -0.5829 - 433POPE C3711968 13.778 5.879 17.618 0.5736 -0.0799 0.4822 - 433POPE H7X11969 13.842 5.795 17.653 2.5879 1.2879 0.1044 - 433POPE H7Y11970 13.827 5.973 17.651 -0.1888 -0.6989 3.3862 - 433POPE C3811971 13.779 5.880 17.465 0.4864 -0.9041 0.4727 - 433POPE H8X11972 13.884 5.865 17.431 1.0574 0.1343 1.7836 - 433POPE H8Y11973 13.727 5.789 17.428 -0.9351 -0.0904 0.4756 - 433POPE C3911974 13.711 6.003 17.405 0.9223 -0.8867 0.0346 - 433POPE H9X11975 13.608 6.009 17.445 1.5477 -1.6044 1.7407 - 433POPE H9Y11976 13.751 6.100 17.442 -0.9325 0.0547 -0.4229 - 433POPE C31011977 13.681 5.996 17.255 0.3091 0.0920 0.0995 - 433POPE H10X11978 13.778 5.996 17.199 -0.0099 1.1987 -0.4632 - 433POPE H10Y11979 13.642 5.894 17.233 -0.5410 0.7270 -1.3798 - 433POPE C31111980 13.580 6.096 17.200 0.5831 0.1939 -0.2085 - 433POPE H11X11981 13.623 6.197 17.186 0.3852 0.2589 -0.3840 - 433POPE H11Y11982 13.486 6.113 17.258 0.0657 2.1630 -1.5973 - 433POPE C31211983 13.521 6.046 17.068 -0.7669 0.1294 0.4028 - 433POPE H12X11984 13.448 5.965 17.089 -0.5245 0.1025 1.1100 - 433POPE H12Y11985 13.599 5.993 17.010 1.7557 -0.7029 4.4866 - 433POPE C31311986 13.451 6.158 16.990 0.0640 0.0724 -0.3961 - 433POPE H13X11987 13.387 6.205 17.067 -0.7979 -0.1743 -0.9796 - 433POPE H13Y11988 13.526 6.224 16.940 -1.0227 0.2436 -1.8159 - 433POPE C31411989 13.356 6.116 16.877 0.1567 -0.2781 -0.3618 - 433POPE H14X11990 13.411 6.073 16.790 0.0007 0.5447 -0.8617 - 433POPE H14Y11991 13.295 6.030 16.912 0.4295 -0.1069 0.5507 - 433POPE C31511992 13.278 6.234 16.820 -0.2686 -0.4450 -0.1158 - 433POPE H15X11993 13.358 6.296 16.774 -0.0214 -0.1606 0.6978 - 433POPE H15Y11994 13.232 6.300 16.897 -0.7177 0.3009 -1.0331 - 433POPE C31611995 13.180 6.199 16.709 -0.7690 0.0351 0.1659 - 433POPE H16X11996 13.247 6.147 16.638 -0.7050 -0.4061 0.5461 - 433POPE H16Y11997 13.095 6.136 16.741 -0.9553 2.5125 4.5490 - 433POPE H16Z11998 13.143 6.283 16.645 0.6496 -0.2026 -0.9818 - 434POPE N11999 14.486 8.431 18.448 -0.0007 0.0079 -0.0450 - 434POPE HN112000 14.579 8.399 18.480 -0.1680 -0.9968 -0.5482 - 434POPE HN212001 14.502 8.488 18.363 -0.3297 1.1231 0.6257 - 434POPE HN312002 14.430 8.485 18.516 -0.2296 -1.7175 1.1273 - 434POPE C1212003 14.394 8.315 18.416 0.1546 -0.1331 0.0284 - 434POPE H12A12004 14.455 8.241 18.359 0.2034 -0.6849 0.7856 - 434POPE H12B12005 14.377 8.256 18.508 -1.0073 -1.3817 -0.9700 - 434POPE C1112006 14.271 8.359 18.337 0.1092 -0.2325 0.0310 - 434POPE H11A12007 14.226 8.265 18.299 -1.3494 0.3202 0.3922 - 434POPE H11B12008 14.302 8.425 18.254 0.4761 -2.0438 -1.2491 - 434POPE P12009 14.063 8.524 18.371 -0.2338 0.1785 -0.1986 - 434POPE O1312010 14.109 8.648 18.304 0.3851 -0.2419 -0.5790 - 434POPE O1412011 13.986 8.553 18.493 0.1681 -0.5553 0.2147 - 434POPE O1112012 13.967 8.444 18.271 -0.0485 -0.7603 0.3702 - 434POPE O1212013 14.181 8.430 18.424 -0.2206 0.0215 -0.5151 - 434POPE C112014 14.010 8.359 18.164 0.0485 -0.1247 -0.0946 - 434POPE HA12015 14.112 8.386 18.130 0.2416 -0.7556 -0.0149 - 434POPE HB12016 14.024 8.257 18.205 -0.1490 -0.2323 -0.3017 - 434POPE C212017 13.911 8.344 18.047 0.4817 -0.1088 -0.4600 - 434POPE HS12018 13.816 8.318 18.098 0.1855 0.0547 -0.9318 - 434POPE O2112019 13.945 8.242 17.954 -0.2848 -0.5367 -0.2701 - 434POPE C2112020 14.034 8.272 17.859 -0.6169 -0.1664 -0.4771 - 434POPE O2212021 14.127 8.352 17.862 -0.4749 -0.3355 -0.4889 - 434POPE C2212022 14.015 8.179 17.741 -0.8293 0.1609 -0.6937 - 434POPE H2R12023 14.008 8.248 17.654 -0.7211 -0.1171 -0.9305 - 434POPE H2S12024 14.107 8.119 17.723 -1.3581 -0.6056 -0.8440 - 434POPE C312025 13.887 8.481 17.981 0.3019 0.0308 -0.1229 - 434POPE HX12026 13.984 8.513 17.939 1.6074 -1.0492 2.0701 - 434POPE HY12027 13.866 8.561 18.055 2.1603 0.3638 0.0435 - 434POPE O3112028 13.779 8.480 17.886 -0.3215 -0.2709 0.5947 - 434POPE C3112029 13.658 8.444 17.930 -0.3482 0.2741 0.9613 - 434POPE O3212030 13.626 8.457 18.047 0.1171 0.4677 1.0668 - 434POPE C3212031 13.566 8.430 17.810 0.0588 0.1566 0.6541 - 434POPE H2X12032 13.488 8.356 17.839 2.2180 -1.1602 3.1114 - 434POPE H2Y12033 13.632 8.385 17.733 0.1908 -1.0480 1.4747 - 434POPE C2312034 13.896 8.083 17.734 -0.1489 -0.7351 -0.2171 - 434POPE H3R12035 13.797 8.120 17.769 0.2018 -1.3802 1.4618 - 434POPE H3S12036 13.924 7.992 17.792 0.5283 -1.4919 -1.7291 - 434POPE C2412037 13.908 8.007 17.602 0.1788 -0.6410 -0.2417 - 434POPE H4R12038 13.876 8.072 17.517 0.2723 0.3077 0.4427 - 434POPE H4S12039 14.014 7.981 17.582 0.0585 0.1113 -1.8392 - 434POPE C2512040 13.820 7.882 17.600 -0.3287 -0.2971 0.3119 - 434POPE H5R12041 13.865 7.810 17.528 1.3443 -0.3219 1.3740 - 434POPE H5S12042 13.819 7.828 17.697 0.0296 1.0097 1.0526 - 434POPE C2612043 13.679 7.934 17.572 -0.1630 0.0629 0.1672 - 434POPE H6R12044 13.675 7.996 17.480 -0.4335 -0.0529 0.1090 - 434POPE H6S12045 13.658 8.012 17.649 0.6957 0.8890 -0.4244 - 434POPE C2712046 13.574 7.824 17.572 0.5199 -0.5898 0.7156 - 434POPE H7R12047 13.615 7.737 17.629 1.4845 -0.7445 -0.2158 - 434POPE H7S12048 13.478 7.857 17.619 -0.5787 -1.9091 -0.6088 - 434POPE C2812049 13.545 7.782 17.428 0.5030 1.4478 0.1337 - 434POPE H8R12050 13.511 7.881 17.389 1.1301 1.2983 -0.8030 - 434POPE H8S12051 13.452 7.723 17.415 -0.8119 3.1994 1.5416 - 434POPE C2912052 13.666 7.742 17.347 -0.5769 -0.1291 -0.6781 - 434POPE H9112053 13.733 7.677 17.406 -1.4673 0.3904 0.8934 - 434POPE C21012054 13.695 7.793 17.227 0.0404 0.0017 -0.4938 - 434POPE H10112055 13.776 7.749 17.168 0.6663 0.4829 0.0067 - 434POPE C21112056 13.598 7.861 17.135 -0.5092 -0.1269 -0.0009 - 434POPE H11R12057 13.633 7.965 17.117 3.2630 -0.9987 2.1600 - 434POPE H11S12058 13.498 7.877 17.181 0.6683 3.6807 1.3150 - 434POPE C21212059 13.567 7.774 17.013 -0.0132 -0.8186 0.3686 - 434POPE H12R12060 13.667 7.748 16.974 0.9177 1.7259 1.0606 - 434POPE H12S12061 13.531 7.669 17.024 0.8463 -1.1106 0.3322 - 434POPE C21312062 13.464 7.831 16.915 -0.0382 -0.4741 0.5998 - 434POPE H13R12063 13.360 7.814 16.950 1.1099 -0.8882 3.8068 - 434POPE H13S12064 13.486 7.940 16.916 -2.6082 0.0203 2.8306 - 434POPE C21412065 13.443 7.782 16.771 0.0208 1.3242 -0.0339 - 434POPE H14R12066 13.437 7.671 16.779 -0.8977 1.2971 -1.1404 - 434POPE H14S12067 13.365 7.838 16.716 -0.8714 -1.6607 -1.8550 - 434POPE C21512068 13.580 7.810 16.709 0.4664 -0.6949 0.0583 - 434POPE H15R12069 13.658 7.738 16.742 -1.6922 -1.4646 3.6118 - 434POPE H15S12070 13.622 7.904 16.750 1.0790 0.3266 -2.8991 - 434POPE C21612071 13.586 7.822 16.557 0.0745 -0.5530 0.0467 - 434POPE H16R12072 13.522 7.748 16.503 1.0404 -0.9925 -0.5084 - 434POPE H16S12073 13.549 7.924 16.536 -0.6206 -0.1223 3.3150 - 434POPE C21712074 13.730 7.819 16.505 -0.0293 0.3473 -0.2830 - 434POPE H17R12075 13.786 7.892 16.566 0.5306 -1.0658 0.9080 - 434POPE H17S12076 13.779 7.720 16.511 -1.5982 -0.3040 1.7457 - 434POPE C21812077 13.736 7.858 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0.6001 0.2661 - 434POPE H7X12094 13.443 8.376 17.288 2.0885 0.7426 0.3105 - 434POPE H7Y12095 13.368 8.500 17.189 -0.5501 0.8764 0.6514 - 434POPE C3812096 13.569 8.536 17.222 -0.1065 0.1994 -0.1358 - 434POPE H8X12097 13.547 8.639 17.186 1.0346 -0.5366 -2.9562 - 434POPE H8Y12098 13.646 8.535 17.302 -1.8357 -2.2936 1.4756 - 434POPE C3912099 13.626 8.456 17.105 0.2391 -0.1211 0.2458 - 434POPE H9X12100 13.635 8.353 17.143 0.2767 -0.1293 0.2348 - 434POPE H9Y12101 13.549 8.440 17.026 -0.3765 0.5190 0.7179 - 434POPE C31012102 13.757 8.516 17.052 -0.0545 0.5399 0.2706 - 434POPE H10X12103 13.821 8.517 17.142 -0.4889 -0.6667 0.5862 - 434POPE H10Y12104 13.744 8.618 17.008 -0.8882 -0.4816 -1.8791 - 434POPE C31112105 13.812 8.436 16.934 -0.0199 0.6611 0.2041 - 434POPE H11X12106 13.909 8.479 16.901 1.1258 -1.1801 1.2192 - 434POPE H11Y12107 13.736 8.458 16.855 1.3728 3.0841 -0.4737 - 434POPE C31212108 13.825 8.287 16.962 -0.6728 0.4124 -0.8370 - 434POPE H12X12109 13.732 8.237 16.998 -0.2472 -0.3734 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0.7497 - 435POPE H14S12192 2.524 6.204 15.609 1.0700 0.2310 -1.6751 - 435POPE C21512193 2.339 6.328 15.631 0.4727 0.7340 0.1137 - 435POPE H15R12194 2.295 6.260 15.707 -1.0616 2.0790 0.4374 - 435POPE H15S12195 2.324 6.428 15.678 -0.7846 0.4455 0.3390 - 435POPE C21612196 2.273 6.326 15.494 0.0982 0.1922 0.3090 - 435POPE H16R12197 2.319 6.391 15.417 1.0973 -0.7839 0.0876 - 435POPE H16S12198 2.172 6.371 15.509 0.2051 0.1016 1.2593 - 435POPE C21712199 2.241 6.189 15.432 1.1185 0.0141 0.1837 - 435POPE H17R12200 2.338 6.149 15.396 1.2472 0.3683 0.1344 - 435POPE H17S12201 2.183 6.217 15.342 -2.6124 -0.1122 2.5431 - 435POPE C21812202 2.164 6.093 15.523 0.6793 0.0092 -0.1935 - 435POPE H18R12203 2.226 6.060 15.609 1.8800 -1.8881 -1.7892 - 435POPE H18S12204 2.157 5.992 15.477 1.5300 -1.2401 2.3997 - 435POPE H18T12205 2.071 6.135 15.567 1.5883 0.7134 1.0711 - 435POPE C3312206 1.452 5.521 16.345 -0.1440 -0.1321 0.3809 - 435POPE H3X12207 1.545 5.564 16.300 0.2039 -0.9848 0.2965 - 435POPE H3Y12208 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0.3106 0.2762 - 435POPE H9X12225 1.358 5.361 15.783 0.1516 0.2464 0.5879 - 435POPE H9Y12226 1.255 5.222 15.739 0.3097 -0.4806 -1.0684 - 435POPE C31012227 1.436 5.235 15.627 -0.4200 -0.8884 0.2762 - 435POPE H10X12228 1.438 5.130 15.592 2.3463 -1.2371 1.4093 - 435POPE H10Y12229 1.375 5.289 15.552 -0.2950 -0.8563 0.1979 - 435POPE C31112230 1.576 5.298 15.628 -0.7829 -0.0808 0.3250 - 435POPE H11X12231 1.645 5.245 15.696 1.2603 1.9549 -0.1626 - 435POPE H11Y12232 1.575 5.403 15.664 1.6833 0.4968 -1.2563 - 435POPE C31212233 1.656 5.284 15.498 -0.5207 -0.1591 0.4887 - 435POPE H12X12234 1.756 5.331 15.510 0.3228 -1.6355 -0.6821 - 435POPE H12Y12235 1.676 5.177 15.477 -0.8077 -0.0482 -0.3692 - 435POPE C31312236 1.595 5.360 15.379 0.2405 0.2087 0.3368 - 435POPE H13X12237 1.603 5.463 15.420 -0.8809 0.5526 -0.3104 - 435POPE H13Y12238 1.485 5.349 15.365 0.6383 -1.3245 -1.7198 - 435POPE C31412239 1.673 5.347 15.248 -0.2178 0.3594 0.0478 - 435POPE H14X12240 1.781 5.362 15.273 -0.5419 -0.0646 1.7115 - 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12.984 1.695 16.885 0.6544 -0.1606 0.6475 - 437POPE H17R12450 12.962 1.793 16.933 -0.5780 -0.2814 0.3555 - 437POPE H17S12451 13.046 1.636 16.955 0.1661 0.6616 1.7679 - 437POPE C21812452 13.071 1.719 16.762 -0.1642 0.2278 0.1428 - 437POPE H18R12453 13.179 1.725 16.784 -0.1525 -1.1992 0.4499 - 437POPE H18S12454 13.041 1.818 16.720 1.8069 -0.1566 -2.2315 - 437POPE H18T12455 13.045 1.640 16.688 3.3018 -0.3660 -0.4537 - 437POPE C3312456 13.637 1.906 18.093 -0.3053 0.4012 0.2366 - 437POPE H3X12457 13.745 1.885 18.075 -0.5353 0.8836 -1.7747 - 437POPE H3Y12458 13.630 2.015 18.068 1.0635 0.3233 -0.5001 - 437POPE C3412459 13.536 1.853 17.992 -0.2259 0.2447 0.2459 - 437POPE H4X12460 13.528 1.743 18.005 -1.9094 -0.1592 -3.9768 - 437POPE H4Y12461 13.441 1.902 18.022 1.3023 4.6847 -2.1534 - 437POPE C3512462 13.555 1.898 17.847 0.4252 -0.3517 0.1580 - 437POPE H5X12463 13.457 1.879 17.798 -1.5081 2.8107 2.8062 - 437POPE H5Y12464 13.573 2.007 17.842 -1.0507 -0.1909 -1.7980 - 437POPE C3612465 13.654 1.812 17.767 -0.1563 -0.1913 -0.7332 - 437POPE H6X12466 13.753 1.814 17.816 -1.2522 0.1728 1.4774 - 437POPE H6Y12467 13.616 1.708 17.763 -0.2660 -0.2258 1.0799 - 437POPE C3712468 13.678 1.862 17.624 0.3702 -0.0790 -0.6025 - 437POPE H7X12469 13.784 1.838 17.602 0.6696 1.2839 -0.6121 - 437POPE H7Y12470 13.665 1.970 17.643 0.1527 -0.0404 -0.9677 - 437POPE C3812471 13.580 1.806 17.520 0.3767 -0.0622 -0.6333 - 437POPE H8X12472 13.570 1.870 17.429 -1.0873 0.1751 -0.2884 - 437POPE H8Y12473 13.475 1.808 17.555 0.7315 -2.0524 0.5600 - 437POPE C3912474 13.601 1.661 17.476 0.1024 -0.0428 -0.8274 - 437POPE H9X12475 13.511 1.631 17.418 0.1790 -0.6758 -0.6235 - 437POPE H9Y12476 13.607 1.601 17.569 0.4381 -0.8718 -1.3848 - 437POPE C31012477 13.716 1.643 17.377 0.1429 0.0930 -0.8048 - 437POPE H10X12478 13.814 1.670 17.421 0.8015 2.1840 -3.4819 - 437POPE H10Y12479 13.696 1.718 17.297 -1.8863 1.8727 1.3700 - 437POPE C31112480 13.731 1.500 17.326 -0.5448 -0.1548 -0.3103 - 437POPE H11X12481 13.729 1.425 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440POPE H11X12856 6.500 5.313 16.503 -2.7158 1.2548 -0.6791 - 440POPE H11Y12857 6.441 5.196 16.374 -0.4482 0.2873 -0.7727 - 440POPE C31212858 6.465 5.404 16.310 -0.0252 -0.1954 0.1436 - 440POPE H12X12859 6.519 5.496 16.340 -0.7400 0.2865 -0.0193 - 440POPE H12Y12860 6.494 5.379 16.206 0.7421 0.0596 0.3097 - 440POPE C31312861 6.315 5.436 16.312 -0.1305 -0.6570 -0.1721 - 440POPE H13X12862 6.264 5.338 16.304 1.1727 -1.3713 0.2358 - 440POPE H13Y12863 6.288 5.476 16.412 -0.2409 -2.6453 0.6133 - 440POPE C31412864 6.264 5.528 16.202 0.1077 -0.0754 0.2180 - 440POPE H14X12865 6.279 5.481 16.102 0.4663 2.9003 -1.1428 - 440POPE H14Y12866 6.319 5.623 16.217 -0.4036 -0.0521 1.9036 - 440POPE C31512867 6.116 5.565 16.218 0.1247 0.3681 -0.6048 - 440POPE H15X12868 6.061 5.473 16.247 0.9182 -0.3470 -1.3397 - 440POPE H15Y12869 6.073 5.587 16.119 -2.1234 -0.1914 0.2494 - 440POPE C31612870 6.091 5.679 16.317 -0.3886 0.2921 -0.6370 - 440POPE H16X12871 5.990 5.723 16.311 0.2329 1.7736 -0.2640 - 440POPE 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18.371 0.5343 0.2869 0.0289 - 441POPE C112889 3.452 14.505 18.081 0.3619 -0.0046 -0.2989 - 441POPE HA12890 3.556 14.541 18.063 0.5473 -1.0543 -1.3430 - 441POPE HB12891 3.398 14.585 18.136 0.5409 0.6181 -1.0072 - 441POPE C212892 3.380 14.490 17.946 0.0259 -0.2044 -0.0921 - 441POPE HS12893 3.272 14.477 17.969 0.0978 -0.4122 0.1185 - 441POPE O2112894 3.410 14.369 17.876 -0.0277 -0.0175 -0.4562 - 441POPE C2112895 3.539 14.341 17.858 0.0219 0.4639 -0.8426 - 441POPE O2212896 3.636 14.413 17.875 0.1697 0.1214 -0.2668 - 441POPE C2212897 3.547 14.195 17.817 0.4787 0.1874 0.2071 - 441POPE H2R12898 3.589 14.130 17.897 1.6936 1.5839 0.7152 - 441POPE H2S12899 3.444 14.160 17.794 0.9892 -0.8598 -0.4526 - 441POPE C312900 3.393 14.613 17.854 0.0817 -0.0025 0.1930 - 441POPE HX12901 3.496 14.628 17.817 -0.1636 2.4339 0.4901 - 441POPE HY12902 3.378 14.700 17.921 3.8638 1.9276 -1.4838 - 441POPE O3112903 3.289 14.615 17.756 0.2046 -0.2466 0.0547 - 441POPE C3112904 3.333 14.598 17.631 0.3261 0.4252 0.0078 - 441POPE O3212905 3.449 14.592 17.593 0.5314 0.2371 0.6556 - 441POPE C3212906 3.204 14.585 17.552 0.0713 -0.2136 0.5295 - 441POPE H2X12907 3.160 14.687 17.544 -0.1582 -0.3133 0.4790 - 441POPE H2Y12908 3.132 14.525 17.611 0.4081 0.4580 1.6118 - 441POPE C2312909 3.626 14.167 17.689 0.1503 0.3165 -0.0212 - 441POPE H3R12910 3.734 14.187 17.710 -0.2852 2.0445 0.5380 - 441POPE H3S12911 3.614 14.058 17.669 1.5122 0.0445 0.5910 - 441POPE C2412912 3.556 14.251 17.582 -0.3264 0.4898 0.4455 - 441POPE H4R12913 3.548 14.359 17.608 1.3400 0.3489 1.5945 - 441POPE H4S12914 3.450 14.222 17.570 0.2350 -1.1623 -0.5947 - 441POPE C2512915 3.607 14.243 17.438 -0.2928 0.3428 0.4517 - 441POPE H5R12916 3.708 14.287 17.427 0.1616 -0.7448 0.2805 - 441POPE H5S12917 3.614 14.134 17.420 -2.7335 -0.0110 1.5223 - 441POPE C2612918 3.509 14.298 17.334 -0.2406 -0.2479 0.1016 - 441POPE H6R12919 3.496 14.408 17.343 -0.9659 -0.4161 1.2424 - 441POPE H6S12920 3.404 14.262 17.339 -0.4418 0.6047 2.2373 - 441POPE C2712921 3.540 14.254 17.191 0.5575 0.0704 0.1651 - 441POPE H7R12922 3.471 14.293 17.114 -0.8764 0.1003 1.4821 - 441POPE H7S12923 3.534 14.143 17.183 -0.3642 0.1560 -0.2377 - 441POPE C2812924 3.677 14.302 17.141 0.7271 -0.5171 0.0553 - 441POPE H8R12925 3.680 14.409 17.171 -0.0286 -0.6303 0.5577 - 441POPE H8S12926 3.754 14.253 17.204 1.3071 0.6970 0.2960 - 441POPE C2912927 3.700 14.280 16.994 0.3131 -0.3752 -0.0254 - 441POPE H9112928 3.627 14.229 16.930 -1.3095 1.7183 0.1428 - 441POPE C21012929 3.797 14.344 16.926 -0.0244 0.0084 -0.1572 - 441POPE H10112930 3.795 14.336 16.817 0.5270 -2.2621 -0.0070 - 441POPE C21112931 3.901 14.438 16.980 -0.5046 0.4405 0.0250 - 441POPE H11R12932 3.997 14.411 16.931 0.4946 0.8619 1.7493 - 441POPE H11S12933 3.907 14.422 17.089 1.6016 0.0568 -0.1580 - 441POPE C21212934 3.855 14.583 16.958 -0.0010 0.5532 -0.2896 - 441POPE H12R12935 3.751 14.598 16.994 -0.1793 2.0629 -1.4384 - 441POPE H12S12936 3.923 14.654 17.009 -0.5821 1.7379 -1.1628 - 441POPE C21312937 3.851 14.624 16.811 0.1257 0.0411 -0.4261 - 441POPE H13R12938 3.945 14.591 16.763 -0.1862 -0.0332 -0.9903 - 441POPE H13S12939 3.764 14.574 16.763 1.0493 -1.4944 -0.5028 - 441POPE C21412940 3.824 14.774 16.796 0.2189 0.1241 0.1667 - 441POPE H14R12941 3.886 14.824 16.874 0.8686 -0.3441 -0.0500 - 441POPE H14S12942 3.719 14.794 16.827 -0.1077 -0.2203 -0.7177 - 441POPE C21512943 3.860 14.839 16.662 0.2122 -0.1636 0.0272 - 441POPE H15R12944 3.818 14.742 16.626 1.3368 -0.2302 -1.1043 - 441POPE H15S12945 3.827 14.935 16.707 2.2762 0.6695 -0.2091 - 441POPE C21612946 3.769 14.894 16.552 -0.0148 -0.1424 0.2331 - 441POPE H16R12947 3.804 14.838 16.462 -0.2847 -0.6728 0.4532 - 441POPE H16S12948 3.775 15.001 16.525 1.4804 -0.3713 -0.3491 - 441POPE C21712949 3.621 14.864 16.578 -0.0474 -0.1394 0.0568 - 441POPE H17R12950 3.601 14.754 16.584 1.3422 -0.3646 0.7220 - 441POPE H17S12951 3.587 14.912 16.672 2.2571 2.1539 -0.3062 - 441POPE C21812952 3.525 14.910 16.469 0.3261 0.3031 -0.1026 - 441POPE H18R12953 3.548 14.876 16.365 -0.9029 -0.9681 0.0359 - 441POPE H18S12954 3.431 14.858 16.497 -0.3078 -0.2171 -3.0595 - 441POPE H18T12955 3.503 15.018 16.468 -0.4439 0.1494 0.8549 - 441POPE C3312956 3.231 14.530 17.411 -0.2270 0.2430 0.2713 - 441POPE H3X12957 3.135 14.525 17.357 -0.6352 0.6095 0.9736 - 441POPE H3Y12958 3.275 14.428 17.411 -0.5013 0.1230 0.1304 - 441POPE C3412959 3.313 14.621 17.319 -0.1072 -0.1605 -0.0162 - 441POPE H4X12960 3.416 14.637 17.358 -0.0266 0.1991 -0.3881 - 441POPE H4Y12961 3.273 14.724 17.321 1.5271 0.4561 0.6274 - 441POPE C3512962 3.320 14.579 17.172 0.4415 -0.4221 0.0851 - 441POPE H5X12963 3.222 14.601 17.125 0.5230 -0.2490 0.0046 - 441POPE H5Y12964 3.342 14.471 17.157 -0.2542 -0.6715 0.8323 - 441POPE C3612965 3.431 14.654 17.098 0.7443 -0.6916 0.2761 - 441POPE H6X12966 3.409 14.763 17.100 -4.6908 -1.7193 -1.4696 - 441POPE H6Y12967 3.528 14.645 17.152 2.5200 -1.2678 -3.0056 - 441POPE C3712968 3.452 14.609 16.954 0.5504 -0.3861 0.1344 - 441POPE H7X12969 3.516 14.680 16.898 0.4755 -1.9738 -1.9874 - 441POPE H7Y12970 3.496 14.507 16.961 -1.2140 -1.0895 1.2594 - 441POPE C3812971 3.320 14.599 16.877 0.5920 0.2358 -0.0147 - 441POPE H8X12972 3.266 14.514 16.925 1.2360 -0.1116 0.0896 - 441POPE H8Y12973 3.261 14.690 16.901 0.8414 0.8893 -1.9188 - 441POPE C3912974 3.328 14.571 16.727 0.3943 0.1737 -0.0274 - 441POPE H9X12975 3.226 14.560 16.685 -0.3272 1.3821 1.3867 - 441POPE H9Y12976 3.356 14.663 16.672 -0.7823 -0.4380 -1.6671 - 441POPE C31012977 3.414 14.457 16.673 0.3656 0.3774 -0.4847 - 441POPE H10X12978 3.523 14.460 16.694 0.0846 -1.3587 1.3316 - 441POPE H10Y12979 3.387 14.367 16.733 -1.5706 1.1429 -0.2006 - 441POPE C31112980 3.388 14.425 16.526 -0.4176 0.1749 -0.3102 - 441POPE H11X12981 3.278 14.436 16.519 -0.3761 -0.0435 -1.4123 - 441POPE H11Y12982 3.399 14.316 16.509 -1.4176 0.0690 -0.2273 - 441POPE C31212983 3.455 14.498 16.409 -0.0630 -0.2187 -0.3648 - 441POPE H12X12984 3.381 14.491 16.326 -1.3554 -1.1816 0.8684 - 441POPE H12Y12985 3.474 14.604 16.436 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0.5429 0.5526 -0.3872 - 442POPE HN313002 10.133 2.605 19.300 -0.7062 -1.7726 0.2579 - 442POPE C1213003 10.062 2.805 19.330 -0.4102 -0.0066 -0.3913 - 442POPE H12A13004 10.097 2.874 19.250 1.7480 -2.1621 -1.3260 - 442POPE H12B13005 10.146 2.802 19.402 -1.9491 -1.6372 1.3410 - 442POPE C1113006 9.939 2.857 19.404 0.0000 0.2487 0.1008 - 442POPE H11A13007 9.880 2.778 19.456 -1.3637 1.3776 0.2457 - 442POPE H11B13008 9.872 2.905 19.330 -1.2175 -0.7542 0.5650 - 442POPE P13009 9.910 3.080 19.546 -0.1654 0.0253 -0.1056 - 442POPE O1313010 9.988 3.152 19.650 -0.0624 -0.1058 -0.1066 - 442POPE O1413011 9.766 3.052 19.565 -0.2902 0.8498 0.2120 - 442POPE O1113012 9.938 3.158 19.409 -0.0223 -0.0856 -0.1486 - 442POPE O1213013 9.988 2.947 19.503 0.3716 0.3625 -0.1891 - 442POPE C113014 10.064 3.183 19.347 0.1257 0.0153 0.1911 - 442POPE HA13015 10.113 3.265 19.403 -0.3345 0.7669 -0.4851 - 442POPE HB13016 10.127 3.092 19.347 -0.2794 -0.2829 -2.4555 - 442POPE C213017 10.053 3.234 19.202 -0.1040 -0.2810 0.1050 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9.788 3.132 18.862 -0.4507 0.0365 0.1627 - 442POPE H3R13035 9.896 3.137 18.836 -0.7358 1.1969 -0.8022 - 442POPE H3S13036 9.753 3.237 18.850 1.5975 0.7546 0.5453 - 442POPE C2413037 9.705 3.038 18.775 -0.6812 0.1985 0.2050 - 442POPE H4R13038 9.745 2.937 18.801 -0.1387 0.4391 0.2902 - 442POPE H4S13039 9.600 3.026 18.811 -0.9816 1.8146 -0.1610 - 442POPE C2513040 9.700 3.071 18.626 0.2489 -0.2406 0.0809 - 442POPE H5R13041 9.804 3.085 18.590 -0.7540 -0.3206 -2.8263 - 442POPE H5S13042 9.638 3.161 18.604 -1.8978 -1.5620 0.5933 - 442POPE C2613043 9.632 2.950 18.561 0.4609 -0.3286 0.0252 - 442POPE H6R13044 9.523 2.955 18.585 0.5703 -1.9251 0.8560 - 442POPE H6S13045 9.676 2.857 18.604 2.0561 -0.1736 -1.2842 - 442POPE C2713046 9.644 2.954 18.409 0.4731 0.5631 0.0415 - 442POPE H7R13047 9.633 2.855 18.360 -2.7104 0.5367 0.7793 - 442POPE H7S13048 9.747 2.983 18.381 0.4284 -0.1457 -0.8240 - 442POPE C2813049 9.554 3.055 18.336 -0.1741 -0.1133 -0.0914 - 442POPE H8R13050 9.449 3.022 18.345 -0.1995 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442POPE H14S13067 9.981 3.561 18.032 1.9343 -0.8368 0.4360 - 442POPE C21513068 9.835 3.532 17.876 -0.0821 -0.3257 0.5104 - 442POPE H15R13069 9.759 3.577 17.943 0.1239 0.6252 0.0917 - 442POPE H15S13070 9.786 3.449 17.821 1.3175 0.3813 -1.8206 - 442POPE C21613071 9.881 3.633 17.770 -0.1582 -0.8221 -0.0101 - 442POPE H16R13072 9.915 3.733 17.805 1.9620 -2.5620 3.0349 - 442POPE H16S13073 9.972 3.589 17.724 -1.1014 -1.2948 -1.3867 - 442POPE C21713074 9.786 3.641 17.651 0.1250 -0.1443 -0.2024 - 442POPE H17R13075 9.779 3.540 17.607 -2.8407 -1.1279 2.5349 - 442POPE H17S13076 9.684 3.673 17.682 1.5553 2.4455 1.9418 - 442POPE C21813077 9.835 3.749 17.554 0.0757 -0.0427 -0.0975 - 442POPE H18R13078 9.754 3.775 17.483 0.6652 2.6005 0.1639 - 442POPE H18S13079 9.924 3.716 17.497 1.6290 -0.2951 2.4408 - 442POPE H18T13080 9.852 3.850 17.597 0.1696 -0.5267 0.9866 - 442POPE C3313081 10.136 3.315 18.726 -0.1079 0.4349 -0.0732 - 442POPE H3X13082 10.102 3.219 18.771 -0.2979 0.9417 0.8845 - 442POPE H3Y13083 10.067 3.342 18.643 1.4834 0.7931 -1.2618 - 442POPE C3413084 10.277 3.315 18.666 -0.1767 -0.1954 -0.2092 - 442POPE H4X13085 10.260 3.272 18.565 -0.4002 1.6991 -0.9890 - 442POPE H4Y13086 10.317 3.416 18.645 1.5072 -0.7152 0.5643 - 442POPE C3513087 10.389 3.234 18.731 -0.0846 -0.0193 -0.1651 - 442POPE H5X13088 10.359 3.134 18.769 -0.3536 0.1748 0.1302 - 442POPE H5Y13089 10.420 3.287 18.823 -0.6884 1.1043 -0.5981 - 442POPE C3613090 10.515 3.214 18.645 0.0137 -0.0190 -0.0302 - 442POPE H6X13091 10.576 3.142 18.702 -1.2745 -0.5228 0.7117 - 442POPE H6Y13092 10.475 3.169 18.552 -1.4005 1.4595 -0.1493 - 442POPE C3713093 10.575 3.345 18.594 0.1914 -0.0697 0.0617 - 442POPE H7X13094 10.615 3.391 18.686 1.0224 -1.9045 0.6351 - 442POPE H7Y13095 10.492 3.408 18.556 0.7454 0.7289 0.1949 - 442POPE C3813096 10.694 3.327 18.499 0.3656 0.8745 0.1029 - 442POPE H8X13097 10.749 3.242 18.545 -2.2249 -0.2532 1.0780 - 442POPE H8Y13098 10.753 3.421 18.506 -2.2038 2.5944 -1.0832 - 442POPE C3913099 10.650 3.286 18.358 -0.1354 -0.5038 0.6499 - 442POPE H9X13100 10.577 3.204 18.368 -2.2229 1.2235 -0.3595 - 442POPE H9Y13101 10.599 3.376 18.318 -0.8517 -1.0833 0.2660 - 442POPE C31013102 10.756 3.234 18.261 -0.9227 0.0944 -0.5277 - 442POPE H10X13103 10.811 3.150 18.308 -0.2288 0.0556 -1.3900 - 442POPE H10Y13104 10.701 3.192 18.174 1.4202 -0.9919 -1.4808 - 442POPE C31113105 10.847 3.346 18.210 -0.5112 -0.0814 -0.1998 - 442POPE H11X13106 10.927 3.361 18.286 0.0574 0.1775 -0.8576 - 442POPE H11Y13107 10.792 3.442 18.200 -0.0349 0.2702 0.5010 - 442POPE C31213108 10.913 3.292 18.083 -0.4674 0.1657 -0.2757 - 442POPE H12X13109 10.838 3.316 18.004 -0.0225 -0.3558 -0.8657 - 442POPE H12Y13110 10.922 3.182 18.070 -1.5152 -0.1008 1.1730 - 442POPE C31313111 11.039 3.362 18.033 -0.1817 0.3256 0.6561 - 442POPE H13X13112 11.030 3.471 18.018 0.3541 0.4399 1.1480 - 442POPE H13Y13113 11.049 3.322 17.930 -0.5724 0.4709 0.5736 - 442POPE C31413114 11.160 3.321 18.118 0.1552 -0.4044 -0.1660 - 442POPE H14X13115 11.162 3.353 18.224 -1.0047 0.8520 -0.5387 - 442POPE H14Y13116 11.161 3.210 18.125 0.3379 -0.3745 0.3313 - 442POPE C31513117 11.291 3.376 18.061 0.2440 -0.1698 0.2655 - 442POPE H15X13118 11.368 3.359 18.139 2.4314 1.7366 -1.4524 - 442POPE H15Y13119 11.282 3.487 18.055 -2.2467 -0.3330 0.7119 - 442POPE C31613120 11.335 3.326 17.924 -0.0599 0.1710 0.0412 - 442POPE H16X13121 11.357 3.217 17.916 0.8698 0.4079 -0.7542 - 442POPE H16Y13122 11.253 3.348 17.853 0.4072 -1.4479 -1.0128 - 442POPE H16Z13123 11.423 3.384 17.888 0.3202 -1.0469 -1.0020 - 443POPE N13124 13.109 2.178 19.094 -0.3180 0.1332 0.2931 - 443POPE HN113125 13.035 2.149 19.027 -0.6154 -1.9103 1.5022 - 443POPE HN213126 13.174 2.241 19.042 -0.1205 -0.4483 -0.1671 - 443POPE HN313127 13.068 2.234 19.171 1.2350 1.0430 0.4600 - 443POPE C1213128 13.183 2.056 19.142 -0.3385 0.2884 0.7242 - 443POPE H12A13129 13.235 2.010 19.056 -0.9719 -0.3792 0.6917 - 443POPE H12B13130 13.263 2.092 19.211 -1.3007 -1.1135 2.5837 - 443POPE C1113131 13.095 1.949 19.207 -0.6301 -0.0007 -0.1560 - 443POPE H11A13132 13.068 1.986 19.308 -0.4902 -0.4213 0.0269 - 443POPE H11B13133 13.006 1.939 19.141 -0.7407 0.6157 -0.0891 - 443POPE P13134 13.205 1.731 19.101 0.0679 0.4886 0.0444 - 443POPE O1313135 13.181 1.589 19.133 -0.4924 0.5641 -0.0407 - 443POPE O1413136 13.344 1.767 19.063 0.2228 0.0207 0.1895 - 443POPE O1113137 13.109 1.772 18.979 0.0283 0.1971 -0.0237 - 443POPE O1213138 13.164 1.825 19.223 -0.1124 0.3262 0.1129 - 443POPE C113139 13.147 1.841 18.861 -0.1174 -0.1940 -0.3087 - 443POPE HA13140 13.257 1.856 18.861 0.1281 -1.9612 0.8891 - 443POPE HB13141 13.100 1.942 18.852 -0.6611 -0.3576 0.7665 - 443POPE C213142 13.098 1.761 18.739 -0.4006 -0.3054 -0.1196 - 443POPE HS13143 13.157 1.668 18.730 -1.2677 -1.0967 2.3711 - 443POPE O2113144 13.095 1.848 18.625 0.3154 0.0583 0.1476 - 443POPE C2113145 13.211 1.893 18.578 0.1553 0.4123 0.0795 - 443POPE O2213146 13.323 1.875 18.623 0.0547 -0.5126 -0.0052 - 443POPE C2213147 13.186 1.955 18.441 0.4927 0.2525 -0.0326 - 443POPE H2R13148 13.267 2.029 18.421 0.8516 0.1266 0.9212 - 443POPE H2S13149 13.088 2.006 18.448 -0.8579 -2.5222 1.1360 - 443POPE C313150 12.953 1.711 18.751 -0.2984 -0.5435 0.1587 - 443POPE HX13151 12.894 1.798 18.787 -0.0258 -0.3446 0.1235 - 443POPE HY13152 12.947 1.633 18.831 -1.0310 -0.2974 0.3389 - 443POPE O3113153 12.902 1.666 18.626 -0.7175 0.4378 -0.0154 - 443POPE C3113154 12.875 1.535 18.626 -0.0386 0.2977 -0.2576 - 443POPE O3213155 12.908 1.458 18.714 -0.5146 0.1364 -0.2251 - 443POPE C3213156 12.796 1.509 18.498 0.3345 0.2673 -0.4730 - 443POPE H2X13157 12.702 1.568 18.504 1.2493 1.6330 0.4527 - 443POPE H2Y13158 12.851 1.543 18.408 0.5767 -1.1266 -0.8545 - 443POPE C2313159 13.192 1.851 18.329 -0.2107 0.5973 -0.3970 - 443POPE H3R13160 13.111 1.779 18.355 0.7025 -0.6111 -0.8741 - 443POPE H3S13161 13.287 1.794 18.333 -1.9384 -2.4008 -1.4859 - 443POPE C2413162 13.167 1.917 18.193 0.5678 0.3091 -0.6809 - 443POPE H4R13163 13.058 1.940 18.190 0.0583 -1.5118 2.6782 - 443POPE H4S13164 13.244 1.996 18.184 0.8482 0.0048 -0.9990 - 443POPE C2513165 13.193 1.820 18.078 0.5888 -0.1119 -0.3073 - 443POPE H5R13166 13.120 1.737 18.064 -0.6788 1.2219 -1.6272 - 443POPE H5S13167 13.291 1.769 18.091 0.3930 -0.6256 -0.7935 - 443POPE C2613168 13.174 1.896 17.947 0.1930 0.4057 0.0390 - 443POPE H6R13169 13.246 1.864 17.869 -1.3119 0.8107 -1.5115 - 443POPE H6S13170 13.201 2.003 17.952 1.2440 0.1468 -0.0783 - 443POPE C2713171 13.031 1.884 17.894 0.3982 -0.7789 -0.2699 - 443POPE H7R13172 12.957 1.898 17.976 -0.1230 -0.4437 -0.8044 - 443POPE H7S13173 13.031 1.775 17.875 2.0563 -1.2737 2.5460 - 443POPE C2813174 12.989 1.957 17.766 0.3583 -0.7663 -0.2411 - 443POPE H8R13175 13.009 2.065 17.784 2.9084 -1.4297 1.0459 - 443POPE H8S13176 13.060 1.939 17.683 -0.7930 -1.2037 -1.1156 - 443POPE C2913177 12.858 1.921 17.703 -0.0025 0.3198 -0.1198 - 443POPE H9113178 12.835 1.814 17.694 0.6847 0.0803 0.9746 - 443POPE C21013179 12.753 1.997 17.671 -0.1503 -0.3907 -1.3348 - 443POPE H10113180 12.654 1.953 17.650 -1.6727 1.3489 2.0510 - 443POPE C21113181 12.753 2.147 17.675 -0.4525 -0.4164 -0.4372 - 443POPE H11R13182 12.798 2.171 17.774 1.5639 -0.1975 -1.4121 - 443POPE H11S13183 12.644 2.168 17.669 -1.0421 -3.4747 -0.7109 - 443POPE C21213184 12.840 2.210 17.566 0.0725 0.3860 0.4321 - 443POPE H12R13185 12.860 2.319 17.573 2.5551 0.0322 -0.9400 - 443POPE H12S13186 12.930 2.146 17.559 -1.8200 -2.4946 2.1404 - 443POPE C21313187 12.770 2.222 17.430 0.2826 0.1222 0.2900 - 443POPE H13R13188 12.742 2.117 17.406 -0.1347 0.1417 0.6895 - 443POPE H13S13189 12.855 2.244 17.362 -0.5073 -2.2829 -1.4832 - 443POPE C21413190 12.660 2.326 17.407 -0.3146 -0.5386 0.1416 - 443POPE H14R13191 12.586 2.306 17.488 0.5448 -0.4298 0.9535 - 443POPE H14S13192 12.697 2.430 17.419 1.2922 -1.2649 1.5273 - 443POPE C21513193 12.593 2.305 17.272 -0.1634 -0.7535 0.0909 - 443POPE H15R13194 12.657 2.349 17.192 -0.4336 2.9189 1.8978 - 443POPE H15S13195 12.581 2.195 17.262 -2.0064 -0.4561 -1.2285 - 443POPE C21613196 12.450 2.360 17.262 -0.0491 -0.4260 0.1716 - 443POPE H16R13197 12.391 2.293 17.327 1.8245 0.7634 3.0873 - 443POPE H16S13198 12.445 2.462 17.305 -2.4943 -0.3933 -0.1839 - 443POPE C21713199 12.388 2.355 17.122 0.4754 0.2416 -0.0805 - 443POPE H17R13200 12.436 2.404 17.035 -1.9368 -0.1585 -1.6658 - 443POPE H17S13201 12.383 2.252 17.080 -0.2602 0.3151 -0.1822 - 443POPE C21813202 12.246 2.411 17.119 0.3517 -0.0464 0.3331 - 443POPE H18R13203 12.230 2.498 17.186 0.5596 1.0538 -1.0252 - 443POPE H18S13204 12.210 2.443 17.018 -0.4560 0.6795 0.8493 - 443POPE H18T13205 12.179 2.332 17.159 1.0903 -1.6185 -1.5186 - 443POPE C3313206 12.763 1.360 18.492 -0.0499 0.3403 -0.1609 - 443POPE H3X13207 12.847 1.288 18.501 -1.1294 -0.7055 1.6355 - 443POPE H3Y13208 12.699 1.335 18.579 2.0768 1.3493 1.6873 - 443POPE C3413209 12.670 1.319 18.377 0.3762 -0.2129 -0.3291 - 443POPE H4X13210 12.725 1.351 18.286 1.5646 1.3940 0.9601 - 443POPE H4Y13211 12.652 1.209 18.380 2.7146 -0.6091 -1.1378 - 443POPE 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10.748 18.005 0.9801 1.3956 -1.2577 - 480POPE HB17766 4.632 10.888 17.970 1.2882 -0.1697 -2.8888 - 480POPE C217767 4.576 10.729 17.830 0.0846 -0.0024 0.0721 - 480POPE HS17768 4.573 10.618 17.832 -0.5206 0.0053 -0.4449 - 480POPE O2117769 4.675 10.783 17.742 -0.2907 0.2926 -0.1743 - 480POPE C2117770 4.801 10.739 17.744 -0.4726 -0.2553 -0.4670 - 480POPE O2217771 4.841 10.640 17.803 -0.2668 0.0320 -0.1227 - 480POPE C2217772 4.884 10.828 17.652 0.1708 -0.0742 0.2937 - 480POPE H2R17773 4.965 10.865 17.719 -0.5311 -1.5102 1.9467 - 480POPE H2S17774 4.932 10.770 17.570 1.0102 -2.2823 2.3103 - 480POPE C317775 4.440 10.786 17.786 0.4690 0.7073 -0.2069 - 480POPE HX17776 4.360 10.761 17.859 0.4847 0.9804 -0.0865 - 480POPE HY17777 4.445 10.897 17.779 1.7013 0.7640 1.2907 - 480POPE O3117778 4.408 10.733 17.657 -0.0233 -0.0677 0.2440 - 480POPE C3117779 4.280 10.722 17.622 0.0038 -0.0016 0.1045 - 480POPE O3217780 4.184 10.766 17.684 0.1689 0.2972 0.1601 - 480POPE C3217781 4.277 10.651 17.487 0.0809 0.3041 -0.0415 - 480POPE H2X17782 4.367 10.586 17.491 0.1293 0.4123 0.8309 - 480POPE H2Y17783 4.286 10.723 17.403 -4.2636 2.2765 1.1404 - 480POPE C2317784 4.811 10.951 17.599 -0.6486 -0.4323 0.5941 - 480POPE H3R17785 4.886 11.021 17.557 0.6128 -2.3523 -0.3385 - 480POPE H3S17786 4.757 10.999 17.683 -0.2747 -0.3401 0.7666 - 480POPE C2417787 4.712 10.914 17.489 -0.0380 -1.0510 0.2393 - 480POPE H4R17788 4.651 11.005 17.471 -0.3231 -1.0940 0.9860 - 480POPE H4S17789 4.639 10.839 17.525 -1.9002 0.2968 -0.7181 - 480POPE C2517790 4.770 10.869 17.355 0.0295 0.5075 -0.2617 - 480POPE H5R17791 4.838 10.782 17.370 2.3957 2.1834 -1.4042 - 480POPE H5S17792 4.839 10.950 17.322 0.4248 1.0315 1.8607 - 480POPE C2617793 4.670 10.830 17.245 -0.1334 0.7944 -0.2067 - 480POPE H6R17794 4.603 10.913 17.213 1.2960 1.7521 -0.7173 - 480POPE H6S17795 4.599 10.752 17.280 1.5803 -1.3587 -1.5723 - 480POPE C2717796 4.735 10.797 17.111 -0.1340 0.2850 -0.0856 - 480POPE H7R17797 4.801 10.886 17.098 0.3732 -0.2724 -1.3322 - 480POPE H7S17798 4.794 10.703 17.117 -0.3566 0.2195 0.9969 - 480POPE C2817799 4.645 10.803 16.987 0.1538 0.5822 -0.2982 - 480POPE H8R17800 4.715 10.813 16.902 2.0068 -1.6480 0.9843 - 480POPE H8S17801 4.585 10.896 16.995 0.6410 0.8310 0.3946 - 480POPE C2917802 4.564 10.680 16.959 0.5147 0.4233 -0.6669 - 480POPE H9117803 4.457 10.686 16.984 0.5852 -1.6121 0.1195 - 480POPE C21017804 4.606 10.559 16.920 0.1862 0.0224 0.2160 - 480POPE H10117805 4.712 10.533 16.903 -0.0542 -0.7103 -0.1866 - 480POPE C21117806 4.511 10.444 16.910 0.1092 0.1098 0.0983 - 480POPE H11R17807 4.497 10.399 16.809 -2.0554 -1.3035 1.0081 - 480POPE H11S17808 4.407 10.477 16.928 0.5492 -0.7101 4.2242 - 480POPE C21217809 4.522 10.325 17.005 -0.0365 0.0877 0.0859 - 480POPE H12R17810 4.498 10.346 17.112 0.6076 0.4049 0.1748 - 480POPE H12S17811 4.450 10.245 16.975 2.3360 -1.2172 -2.1609 - 480POPE C21317812 4.654 10.249 16.997 -0.1048 -0.0005 -0.2778 - 480POPE H13R17813 4.738 10.309 17.038 0.3165 1.0636 -2.6607 - 480POPE H13S17814 4.662 10.161 17.064 1.3720 -0.5512 -1.1821 - 480POPE C21417815 4.697 10.197 16.860 0.2579 -0.1484 -0.0988 - 480POPE H14R17816 4.696 10.286 16.795 1.3192 0.3375 0.5541 - 480POPE H14S17817 4.801 10.158 16.857 0.9348 1.7005 -0.6084 - 480POPE C21517818 4.611 10.081 16.809 -0.2788 0.1662 0.0808 - 480POPE H15R17819 4.584 10.005 16.886 0.8372 0.4806 0.7884 - 480POPE H15S17820 4.518 10.129 16.774 -0.0697 0.3711 -0.1958 - 480POPE C21617821 4.691 10.016 16.695 0.1716 0.5457 0.1841 - 480POPE H16R17822 4.795 9.995 16.728 -0.3348 -0.0123 1.4335 - 480POPE H16S17823 4.653 9.917 16.663 0.8321 0.3408 0.0593 - 480POPE C21717824 4.704 10.105 16.571 0.0085 0.1148 -0.1661 - 480POPE H17R17825 4.718 10.212 16.599 -2.8830 0.7095 -0.9973 - 480POPE H17S17826 4.611 10.088 16.513 0.7031 1.6271 -1.7213 - 480POPE C21817827 4.815 10.070 16.472 -0.0462 -0.0214 -0.1650 - 480POPE H18R17828 4.785 10.130 16.383 -0.3537 -0.7144 -0.5326 - 480POPE H18S17829 4.811 9.964 16.438 -2.3427 0.5131 -1.6181 - 480POPE H18T17830 4.917 10.102 16.501 -0.9816 0.5341 2.4989 - 480POPE C3317831 4.158 10.557 17.471 0.0742 0.2798 0.1265 - 480POPE H3X17832 4.066 10.615 17.494 0.2903 -0.6533 3.3621 - 480POPE H3Y17833 4.168 10.470 17.540 0.0968 -1.0951 -1.6132 - 480POPE C3417834 4.149 10.493 17.333 0.0103 -0.1048 0.2955 - 480POPE H4X17835 4.118 10.565 17.254 0.8056 -1.2969 -1.1084 - 480POPE H4Y17836 4.252 10.468 17.300 0.1395 -0.3310 0.8836 - 480POPE C3517837 4.073 10.360 17.333 -0.6079 0.2478 -0.2410 - 480POPE H5X17838 3.992 10.374 17.408 1.2021 1.5582 1.5003 - 480POPE H5Y17839 4.122 10.273 17.381 -0.2517 0.1108 -0.8292 - 480POPE C3617840 4.014 10.306 17.202 0.1751 -0.2504 -0.3885 - 480POPE H6X17841 4.052 10.364 17.116 0.3259 -0.6748 -0.6092 - 480POPE H6Y17842 4.049 10.204 17.174 1.6537 0.5079 -1.3000 - 480POPE C3717843 3.861 10.289 17.200 0.1665 -0.1939 -0.0802 - 480POPE H7X17844 3.811 10.353 17.275 1.2564 0.4713 0.0657 - 480POPE H7Y17845 3.836 10.188 17.238 -0.0597 -0.1759 -0.1812 - 480POPE C3817846 3.791 10.313 17.067 0.0681 -0.0027 0.0034 - 480POPE H8X17847 3.683 10.310 17.092 0.8724 -4.9042 3.0011 - 480POPE H8Y17848 3.835 10.409 17.031 -2.9832 1.8630 1.1897 - 480POPE C3917849 3.830 10.212 16.959 -0.7680 -0.3615 0.0428 - 480POPE H9X17850 3.941 10.220 16.965 -0.7926 -1.0315 1.1978 - 480POPE H9Y17851 3.818 10.103 16.976 1.7026 0.1845 5.1567 - 480POPE C31017852 3.784 10.257 16.820 0.2929 0.3095 -0.1134 - 480POPE H10X17853 3.675 10.232 16.823 -0.0967 1.5136 -3.5618 - 480POPE H10Y17854 3.796 10.368 16.822 -0.4756 0.3668 2.0873 - 480POPE C31117855 3.868 10.199 16.707 0.2909 -0.1946 0.1632 - 480POPE H11X17856 3.902 10.098 16.740 -1.4189 -1.6596 -2.4974 - 480POPE H11Y17857 3.951 10.261 16.667 1.3043 -2.7495 -1.7092 - 480POPE C31217858 3.785 10.173 16.581 0.1339 0.3481 0.1542 - 480POPE H12X17859 3.730 10.266 16.554 1.1437 0.4756 -1.4807 - 480POPE H12Y17860 3.706 10.096 16.594 1.6788 -1.6628 -2.2632 - 480POPE C31317861 3.874 10.132 16.464 0.6747 0.0056 0.6829 - 480POPE H13X17862 3.963 10.199 16.468 0.3077 0.6827 -2.0787 - 480POPE H13Y17863 3.815 10.158 16.374 -0.5027 -4.3580 0.1759 - 480POPE C31417864 3.922 9.987 16.452 0.1036 -0.0980 -0.4011 - 480POPE H14X17865 3.834 9.923 16.432 0.9137 -1.7559 1.3244 - 480POPE H14Y17866 3.967 9.949 16.546 0.3975 -0.6363 -0.7526 - 480POPE C31517867 4.031 9.975 16.344 0.3124 0.5086 -0.2737 - 480POPE H15X17868 4.127 10.003 16.393 0.0271 -0.0466 0.6145 - 480POPE H15Y17869 3.996 10.037 16.259 1.4684 0.3424 -0.8512 - 480POPE C31617870 4.060 9.838 16.283 0.2036 0.0723 0.6559 - 480POPE H16X17871 3.964 9.792 16.251 -0.3895 -0.2822 2.9327 - 480POPE H16Y17872 4.130 9.832 16.197 -0.1821 -0.2628 0.3569 - 480POPE H16Z17873 4.089 9.769 16.365 0.8259 -1.4161 -0.8291 - 481POPE N17874 5.703 12.749 18.426 0.5497 0.0082 -0.1528 - 481POPE HN117875 5.759 12.718 18.344 -0.8790 2.7075 -2.1711 - 481POPE HN217876 5.717 12.684 18.506 -1.7371 1.7699 1.6727 - 481POPE HN317877 5.744 12.840 18.454 -0.2573 -0.1541 1.5670 - 481POPE C1217878 5.557 12.763 18.389 0.6002 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481POPE C2117895 5.521 12.295 17.874 0.3854 0.3380 -0.5365 - 481POPE O2217896 5.436 12.227 17.929 0.5708 0.1562 -0.4743 - 481POPE C2217897 5.665 12.246 17.861 0.2376 -0.2338 -0.0071 - 481POPE H2R17898 5.662 12.148 17.913 -0.5205 0.1825 0.7257 - 481POPE H2S17899 5.729 12.322 17.909 -0.0407 0.0722 -0.1185 - 481POPE C317900 5.360 12.605 17.767 0.2909 0.0508 -0.5145 - 481POPE HX17901 5.412 12.696 17.804 -0.7278 0.1606 0.6181 - 481POPE HY17902 5.256 12.641 17.777 -0.8201 -3.1514 -0.6208 - 481POPE O3117903 5.387 12.578 17.629 -0.0062 -0.2083 -0.5266 - 481POPE C3117904 5.513 12.602 17.592 0.0256 0.1956 -0.1520 - 481POPE O3217905 5.593 12.664 17.660 -0.1673 -0.1074 0.3483 - 481POPE C3217906 5.546 12.525 17.465 -0.1383 -0.4919 0.2174 - 481POPE H2X17907 5.599 12.434 17.501 -0.1152 -1.3861 -2.0669 - 481POPE H2Y17908 5.452 12.500 17.410 -0.2246 0.5304 -0.0981 - 481POPE C2317909 5.715 12.233 17.717 0.1378 0.0921 -0.0650 - 481POPE H3R17910 5.632 12.185 17.660 0.4253 -0.6556 0.1377 - 481POPE H3S17911 5.730 12.336 17.678 -3.0113 -0.2568 -2.2058 - 481POPE C2417912 5.843 12.151 17.701 0.1943 0.2393 -0.3757 - 481POPE H4R17913 5.916 12.200 17.768 0.6260 0.0844 -0.7330 - 481POPE H4S17914 5.831 12.049 17.745 -0.0963 0.4409 0.0111 - 481POPE C2517915 5.889 12.141 17.555 0.2495 -0.2202 -0.3267 - 481POPE H5R17916 5.999 12.148 17.544 0.0856 2.0078 -0.5454 - 481POPE H5S17917 5.854 12.227 17.494 -2.3503 0.0117 1.4739 - 481POPE C2617918 5.834 12.016 17.485 -0.4612 0.0231 -0.2013 - 481POPE H6R17919 5.879 11.925 17.531 -0.7604 -0.6467 -1.2445 - 481POPE H6S17920 5.724 12.012 17.498 -0.3840 -1.6184 -0.1174 - 481POPE C2717921 5.874 12.017 17.338 0.3660 -0.2859 0.0151 - 481POPE H7R17922 5.983 12.036 17.335 0.5196 -1.1956 -0.2195 - 481POPE H7S17923 5.813 12.091 17.281 -1.6387 -0.8512 1.4418 - 481POPE C2817924 5.861 11.880 17.272 -0.0278 -0.2603 0.0092 - 481POPE H8R17925 5.758 11.845 17.293 0.4221 -1.0568 0.9161 - 481POPE H8S17926 5.926 11.798 17.310 -0.4954 0.4523 2.2967 - 481POPE C2917927 5.868 11.896 17.122 -0.0291 -0.1123 0.0262 - 481POPE H9117928 5.784 11.956 17.087 0.7408 0.7376 -0.3620 - 481POPE C21017929 5.961 11.847 17.038 -0.0287 0.2968 -0.2186 - 481POPE H10117930 5.953 11.873 16.932 0.4917 -1.5066 -0.6984 - 481POPE C21117931 6.089 11.771 17.058 -0.1000 0.2472 0.0205 - 481POPE H11R17932 6.061 11.672 17.100 1.3480 -0.7890 -1.4920 - 481POPE H11S17933 6.137 11.826 17.141 0.0263 -1.0573 0.8039 - 481POPE C21217934 6.178 11.771 16.934 0.2967 0.4688 0.3011 - 481POPE H12R17935 6.274 11.720 16.955 -0.5367 -1.8698 -1.4438 - 481POPE H12S17936 6.205 11.875 16.906 0.0201 0.4167 -0.1634 - 481POPE C21317937 6.109 11.703 16.815 0.3191 0.4589 0.2761 - 481POPE H13R17938 6.055 11.608 16.838 1.8691 -0.0590 1.9045 - 481POPE H13S17939 6.036 11.770 16.767 -0.1173 -0.3393 -0.1702 - 481POPE C21417940 6.206 11.662 16.704 -0.4357 -0.1606 -0.1267 - 481POPE H14R17941 6.269 11.580 16.744 -1.6463 -1.5256 -1.0139 - 481POPE H14S17942 6.267 11.752 16.684 -1.2406 0.7136 1.3126 - 481POPE C21517943 6.144 11.618 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2.683 18.395 -0.6063 -0.2788 -0.1504 - 494POPE C21219559 11.118 2.627 18.275 -0.5645 0.3529 0.0006 - 494POPE H12R19560 11.140 2.521 18.300 -3.3012 -0.6547 -1.7469 - 494POPE H12S19561 11.072 2.630 18.174 -0.7703 -2.7735 -0.0124 - 494POPE C21319562 11.018 2.659 18.387 -0.2532 0.3220 0.2980 - 494POPE H13R19563 11.056 2.735 18.458 3.1757 0.3772 -1.5458 - 494POPE H13S19564 10.996 2.562 18.436 0.8274 0.2701 0.6762 - 494POPE C21419565 10.883 2.704 18.330 0.1645 0.1890 -0.8203 - 494POPE H14R19566 10.877 2.814 18.319 3.2032 0.6468 1.8580 - 494POPE H14S19567 10.866 2.664 18.227 0.7631 0.7870 -1.1399 - 494POPE C21519568 10.769 2.652 18.417 0.5250 -0.1211 -0.5401 - 494POPE H15R19569 10.774 2.707 18.513 0.8276 -0.4099 -0.3802 - 494POPE H15S19570 10.774 2.543 18.439 -2.2891 -0.5985 -2.1869 - 494POPE C21619571 10.639 2.667 18.338 0.0197 0.1732 0.3452 - 494POPE H16R19572 10.650 2.639 18.231 -1.0783 0.0755 0.2588 - 494POPE H16S19573 10.573 2.592 18.388 -1.7719 1.1078 -0.5808 - 494POPE C21719574 10.580 2.808 18.339 -0.6759 -0.1116 -0.0920 - 494POPE H17R19575 10.662 2.879 18.312 -0.6053 -0.3121 -0.3937 - 494POPE H17S19576 10.509 2.818 18.254 0.0435 0.1503 -0.6697 - 494POPE C21819577 10.517 2.863 18.467 -0.4493 -0.7342 0.2905 - 494POPE H18R19578 10.430 2.798 18.492 -0.6194 -0.4518 0.4374 - 494POPE H18S19579 10.485 2.969 18.459 -1.8992 -1.1413 0.5415 - 494POPE H18T19580 10.581 2.857 18.557 0.5047 0.2974 -0.3039 - 494POPE C3319581 10.348 2.925 19.038 0.3694 0.1241 0.1417 - 494POPE H3X19582 10.269 2.913 19.115 1.0452 2.9566 1.2971 - 494POPE H3Y19583 10.349 3.027 18.993 -1.5000 -1.0270 -2.5463 - 494POPE C3419584 10.317 2.824 18.928 0.1059 -0.1803 0.4936 - 494POPE H4X19585 10.292 2.722 18.966 -0.7051 -0.4659 -0.7822 - 494POPE H4Y19586 10.404 2.812 18.860 0.1523 2.2172 0.1493 - 494POPE C3519587 10.193 2.861 18.847 0.4815 0.0732 0.0234 - 494POPE H5X19588 10.145 2.954 18.884 -2.4144 -1.1399 -0.5745 - 494POPE H5Y19589 10.113 2.784 18.848 1.0032 -0.4804 -0.4567 - 494POPE C3619590 10.218 2.893 18.699 -0.1655 -0.4831 -0.1944 - 494POPE H6X19591 10.249 2.799 18.647 0.4541 -1.0574 1.1720 - 494POPE H6Y19592 10.302 2.964 18.685 0.1209 -0.3941 1.8188 - 494POPE C3719593 10.090 2.958 18.646 0.0266 0.0068 -0.0355 - 494POPE H7X19594 10.012 2.880 18.635 -0.5797 0.6653 -0.3159 - 494POPE H7Y19595 10.057 3.024 18.729 -1.2918 -1.1741 0.3872 - 494POPE C3819596 10.103 3.034 18.514 0.1749 0.2436 0.1027 - 494POPE H8X19597 10.042 3.126 18.504 -0.3398 -0.1625 -0.4784 - 494POPE H8Y19598 10.206 3.075 18.518 -0.3003 1.5122 -0.4862 - 494POPE C3919599 10.078 2.953 18.387 -0.1005 0.1343 0.2250 - 494POPE H9X19600 10.125 2.855 18.408 0.9668 0.4714 -0.5379 - 494POPE H9Y19601 9.971 2.939 18.359 -0.1512 -0.9488 0.9507 - 494POPE C31019602 10.144 3.027 18.270 0.1294 -0.2755 0.0960 - 494POPE H10X19603 10.250 3.058 18.285 -0.1609 0.9864 -0.4133 - 494POPE H10Y19604 10.084 3.119 18.250 1.7105 0.6555 -0.3924 - 494POPE C31119605 10.143 2.929 18.153 0.1734 -0.3295 0.1445 - 494POPE H11X19606 10.233 2.956 18.094 0.0862 0.6457 0.4678 - 494POPE H11Y19607 10.161 2.823 18.181 0.8058 -0.4688 -0.7708 - 494POPE C31219608 10.017 2.950 18.069 -0.0184 -0.2447 0.4455 - 494POPE H12X19609 10.004 3.056 18.038 0.4377 0.3955 2.4262 - 494POPE H12Y19610 9.931 2.926 18.135 -1.0759 2.4131 0.0321 - 494POPE C31319611 10.011 2.851 17.952 -0.0421 0.1762 0.0967 - 494POPE H13X19612 9.904 2.849 17.925 -0.4092 1.4031 1.3957 - 494POPE H13Y19613 10.043 2.750 17.983 2.6763 1.4326 1.4195 - 494POPE C31419614 10.084 2.895 17.825 0.1240 0.2596 0.2090 - 494POPE H14X19615 10.071 2.813 17.752 -2.7405 0.7663 0.1221 - 494POPE H14Y19616 10.191 2.914 17.851 0.2235 0.2861 -0.1891 - 494POPE C31519617 10.019 3.019 17.764 -0.3905 -0.2073 -0.1744 - 494POPE H15X19618 9.914 3.015 17.801 -0.0793 1.5077 0.9110 - 494POPE H15Y19619 10.013 2.998 17.655 0.0551 -1.0631 -0.0219 - 494POPE C31619620 10.084 3.154 17.795 -0.4075 -0.3350 0.3927 - 494POPE H16X19621 10.017 3.238 17.768 0.0717 -0.2401 -0.4992 - 494POPE H16Y19622 10.182 3.169 17.745 -1.5910 -0.3114 -1.8801 - 494POPE H16Z19623 10.096 3.154 17.906 -0.0005 -0.0790 0.3610 - 495POPE N19624 3.489 2.610 16.881 0.2950 -0.0226 -0.2708 - 495POPE HN119625 3.422 2.639 16.808 1.8288 0.8240 -1.3616 - 495POPE HN219626 3.478 2.507 16.888 -0.7250 0.1056 -0.0971 - 495POPE HN319627 3.464 2.653 16.973 0.3889 1.0289 -0.7402 - 495POPE C1219628 3.633 2.642 16.849 0.3509 -0.0328 -0.0386 - 495POPE H12A19629 3.650 2.751 16.862 0.9551 -0.2095 0.6735 - 495POPE H12B19630 3.643 2.602 16.746 -1.8141 -0.1550 -0.2056 - 495POPE C1119631 3.728 2.575 16.949 0.0690 0.0839 0.3177 - 495POPE H11A19632 3.738 2.467 16.925 -0.2927 0.4127 -1.3196 - 495POPE H11B19633 3.689 2.575 17.053 -0.4370 -0.8662 0.1276 - 495POPE P19634 3.966 2.623 17.059 0.1393 0.6006 0.2626 - 495POPE O1319635 3.906 2.636 17.194 0.1459 0.1062 0.3025 - 495POPE O1419636 4.088 2.706 17.043 0.6461 -0.1496 0.2263 - 495POPE O1119637 4.021 2.475 17.036 -0.2151 0.5389 -0.2021 - 495POPE O1219638 3.855 2.642 16.946 0.1262 -0.0259 0.1806 - 495POPE C119639 4.070 2.444 16.906 -0.4717 0.2386 -0.2257 - 495POPE HA19640 4.167 2.494 16.887 0.4333 -1.9030 -1.2755 - 495POPE HB19641 3.997 2.466 16.825 -3.1816 -3.2898 1.2069 - 495POPE C219642 4.088 2.291 16.896 0.3460 0.3485 -0.4346 - 495POPE HS19643 4.173 2.274 16.965 -0.5752 -1.4596 0.2497 - 495POPE O2119644 4.103 2.249 16.760 -0.4783 0.0258 -0.4299 - 495POPE C2119645 4.226 2.273 16.714 -0.2868 -0.2450 -0.0784 - 495POPE O2219646 4.322 2.321 16.772 -0.3007 -0.0166 -0.2377 - 495POPE C2219647 4.230 2.221 16.570 -0.1794 -0.4967 0.0178 - 495POPE H2R19648 4.227 2.111 16.584 5.6346 -0.6055 0.7739 - 495POPE H2S19649 4.333 2.250 16.541 0.2039 -0.6587 1.2133 - 495POPE C319650 3.971 2.214 16.960 0.7164 0.2032 0.0620 - 495POPE HX19651 3.878 2.271 16.936 1.9650 1.9687 -0.6159 - 495POPE HY19652 3.985 2.223 17.069 1.7024 0.3959 -0.0779 - 495POPE O3119653 3.971 2.075 16.927 -0.3348 0.2265 -0.0607 - 495POPE C3119654 3.899 2.052 16.817 0.0158 -0.0090 -0.2462 - 495POPE O3219655 3.819 2.129 16.768 -0.3521 -0.0843 0.2334 - 495POPE C3219656 3.932 1.912 16.767 0.4477 0.3091 -0.8538 - 495POPE H2X19657 4.023 1.917 16.704 0.9859 1.0106 -0.0379 - 495POPE H2Y19658 3.946 1.851 16.859 0.3424 1.1372 -0.2801 - 495POPE C2319659 4.117 2.270 16.479 -0.2397 -0.4213 0.1504 - 495POPE H3R19660 4.142 2.376 16.460 -3.0757 -0.0328 -1.4357 - 495POPE H3S19661 4.020 2.249 16.528 0.9994 -0.8884 2.4360 - 495POPE C2419662 4.109 2.190 16.349 -0.1063 0.0027 -0.1233 - 495POPE H4R19663 4.207 2.193 16.295 -0.0885 1.0917 -0.0393 - 495POPE H4S19664 4.106 2.081 16.367 -1.0665 -0.2400 -1.6811 - 495POPE C2519665 3.980 2.221 16.273 0.0263 -0.1668 -0.4220 - 495POPE H5R19666 3.893 2.207 16.341 1.5059 -0.1936 1.4434 - 495POPE H5S19667 3.983 2.329 16.246 -0.1121 0.3309 1.5130 - 495POPE C2619668 3.962 2.123 16.156 0.4679 -0.3641 -0.3229 - 495POPE H6R19669 3.858 2.134 16.118 -0.1141 -0.4667 1.2150 - 495POPE H6S19670 3.977 2.025 16.206 -0.3372 0.4820 1.5892 - 495POPE C2719671 4.064 2.156 16.047 0.9196 -0.0495 0.1827 - 495POPE H7R19672 4.031 2.257 16.013 -0.8742 -1.1615 -1.3965 - 495POPE H7S19673 4.165 2.164 16.092 1.4113 -0.6281 -0.8091 - 495POPE C2819674 4.082 2.065 15.926 0.1649 -0.3104 0.2707 - 495POPE H8R19675 4.156 2.116 15.861 -1.7629 1.2708 -0.7043 - 495POPE H8S19676 4.139 1.976 15.959 0.8666 0.7696 1.9677 - 495POPE C2919677 3.953 2.029 15.857 0.2988 -0.2596 -0.0055 - 495POPE H9119678 3.862 2.058 15.912 -0.0033 -0.9612 -0.1416 - 495POPE C21019679 3.944 2.013 15.724 -0.3515 -0.1730 0.0213 - 495POPE H10119680 3.844 1.998 15.682 1.0355 -2.0236 -2.5986 - 495POPE C21119681 4.054 2.010 15.623 -0.2998 0.8411 0.0512 - 495POPE H11R19682 4.039 1.935 15.542 1.0182 0.3913 0.2168 - 495POPE H11S19683 4.154 1.984 15.664 -0.4658 -1.5943 -1.0190 - 495POPE C21219684 4.079 2.146 15.557 0.3941 0.4135 -0.5805 - 495POPE H12R19685 4.180 2.146 15.510 0.1929 -1.3742 -1.0456 - 495POPE H12S19686 4.088 2.221 15.637 -1.3458 -0.5120 0.4820 - 495POPE C21319687 3.967 2.184 15.459 -0.1254 -0.5317 -0.3601 - 495POPE H13R19688 3.871 2.204 15.511 0.3113 0.3784 0.0908 - 495POPE H13S19689 3.941 2.097 15.395 0.1109 -0.6777 -0.2538 - 495POPE C21419690 3.998 2.313 15.384 0.2870 -0.4800 -0.1007 - 495POPE H14R19691 3.908 2.343 15.326 0.6665 -2.2097 -1.5823 - 495POPE H14S19692 4.019 2.390 15.461 -0.4996 0.6403 -0.9977 - 495POPE C21519693 4.121 2.305 15.293 0.2096 -0.3324 -0.2255 - 495POPE H15R19694 4.210 2.325 15.356 -1.5587 1.6456 1.6405 - 495POPE H15S19695 4.140 2.199 15.266 -0.2128 -0.4037 -0.2395 - 495POPE C21619696 4.109 2.397 15.171 -0.0636 -0.6636 -0.4419 - 495POPE H16R19697 4.060 2.343 15.087 -0.0135 0.1028 -0.9624 - 495POPE H16S19698 4.043 2.483 15.193 1.3997 -0.4945 3.2569 - 495POPE C21719699 4.252 2.435 15.130 -0.0082 -0.2976 0.0994 - 495POPE H17R19700 4.246 2.497 15.038 0.0073 0.8348 0.8577 - 495POPE H17S19701 4.311 2.343 15.112 -1.0616 -0.6861 -1.3618 - 495POPE C21819702 4.325 2.518 15.236 -0.0562 0.4923 -0.4770 - 495POPE H18R19703 4.406 2.584 15.198 2.2779 -0.5434 2.7365 - 495POPE H18S19704 4.368 2.460 15.320 -1.6168 -2.5895 -1.7889 - 495POPE H18T19705 4.262 2.595 15.286 0.5949 0.9859 -0.4186 - 495POPE C3319706 3.828 1.833 16.688 0.7337 -0.3780 -0.5351 - 495POPE H3X19707 3.728 1.838 16.736 1.4220 -1.4756 1.0469 - 495POPE H3Y19708 3.848 1.723 16.688 -1.5502 -0.7984 -0.1451 - 495POPE C3419709 3.811 1.887 16.546 0.1130 0.0513 -0.3125 - 495POPE H4X19710 3.900 1.895 16.480 0.3696 0.0180 0.0439 - 495POPE H4Y19711 3.766 1.988 16.559 -1.9879 -0.9449 0.3464 - 495POPE C3519712 3.701 1.815 16.467 -0.1192 -0.2490 0.2869 - 495POPE H5X19713 3.609 1.815 16.529 0.5164 -2.2356 1.2394 - 495POPE H5Y19714 3.727 1.707 16.459 -0.0821 -0.1026 -1.5836 - 495POPE C3619715 3.673 1.891 16.337 -0.3254 -0.5512 0.1661 - 495POPE H6X19716 3.762 1.887 16.270 0.0642 -0.1932 0.6612 - 495POPE H6Y19717 3.654 1.997 16.361 1.5748 -0.1005 -0.3096 - 495POPE C3719718 3.566 1.838 16.241 -0.0795 0.1022 -0.4774 - 495POPE H7X19719 3.592 1.731 16.220 -0.6095 0.1247 -1.2584 - 495POPE H7Y19720 3.475 1.846 16.303 -0.1015 1.1427 -0.6538 - 495POPE C3819721 3.561 1.925 16.115 -0.1790 0.1813 -0.4159 - 495POPE H8X19722 3.658 1.975 16.094 -0.1641 0.9636 1.5025 - 495POPE H8Y19723 3.541 1.860 16.028 1.0954 -1.0313 0.1992 - 495POPE C3919724 3.457 2.037 16.106 -0.4423 -0.0704 -0.4955 - 495POPE H9X19725 3.359 1.998 16.069 -0.9788 1.4094 -0.6266 - 495POPE H9Y19726 3.437 2.069 16.210 0.4735 -0.2068 -0.2698 - 495POPE C31019727 3.502 2.153 16.017 0.2315 -0.1988 -0.3184 - 495POPE H10X19728 3.432 2.238 16.021 1.4949 0.9194 -1.5667 - 495POPE H10Y19729 3.605 2.181 16.049 -0.4473 1.9696 -0.0937 - 495POPE C31119730 3.527 2.111 15.872 -0.9437 -0.1107 -0.5483 - 495POPE H11X19731 3.597 2.024 15.877 0.1161 0.8016 0.5129 - 495POPE H11Y19732 3.431 2.082 15.825 -2.2325 3.5100 -0.1721 - 495POPE C31219733 3.593 2.217 15.784 0.0422 -0.0422 0.2754 - 495POPE H12X19734 3.693 2.248 15.821 -0.2673 0.6875 0.5118 - 495POPE H12Y19735 3.605 2.185 15.679 -1.0762 -0.3860 0.2544 - 495POPE C31319736 3.511 2.346 15.769 0.2159 -0.0603 -0.7895 - 495POPE H13X19737 3.409 2.322 15.733 -0.1272 -0.2852 0.3349 - 495POPE H13Y19738 3.503 2.393 15.869 1.2097 0.2606 -0.8637 - 495POPE C31419739 3.589 2.454 15.694 0.4205 0.1234 -0.3137 - 495POPE H14X19740 3.691 2.462 15.738 -0.3091 0.6286 1.2668 - 495POPE H14Y19741 3.602 2.411 15.592 0.1131 0.8156 -0.6473 - 495POPE C31519742 3.512 2.585 15.699 0.2459 0.0151 -0.1934 - 495POPE H15X19743 3.415 2.563 15.650 0.7309 1.5256 -1.8416 - 495POPE H15Y19744 3.486 2.605 15.805 -1.2672 1.0291 -0.7456 - 495POPE C31619745 3.584 2.703 15.634 0.2326 0.2970 0.2972 - 495POPE H16X19746 3.670 2.736 15.696 -1.3813 -0.4390 2.9499 - 495POPE H16Y19747 3.628 2.674 15.536 0.9524 1.4617 0.2670 - 495POPE H16Z19748 3.516 2.790 15.617 -1.3135 -1.0852 -0.6390 - 496POPE N19749 7.162 13.335 18.563 0.1285 -0.7557 0.2038 - 496POPE HN119750 7.093 13.407 18.537 2.9301 1.4038 -1.2399 - 496POPE HN219751 7.130 13.236 18.554 3.3974 -1.6398 -2.1800 - 496POPE HN319752 7.175 13.355 18.664 -1.0491 0.2496 0.1598 - 496POPE C1219753 7.294 13.350 18.492 -0.1581 0.2585 -0.1270 - 496POPE H12A19754 7.276 13.392 18.390 -1.3699 -0.9610 -0.4213 - 496POPE H12B19755 7.338 13.251 18.466 0.2764 -0.5839 3.8613 - 496POPE C1119756 7.380 13.458 18.558 0.2217 -0.3156 0.3151 - 496POPE H11A19757 7.403 13.420 18.660 -0.5787 0.9676 0.9749 - 496POPE H11B19758 7.474 13.477 18.502 1.0523 -0.9267 1.4855 - 496POPE P19759 7.366 13.717 18.508 -0.2027 0.2364 -0.2027 - 496POPE O1319760 7.281 13.827 18.559 0.2325 0.1644 0.6745 - 496POPE O1419761 7.510 13.723 18.539 -0.1513 -0.4927 -0.2936 - 496POPE O1119762 7.342 13.701 18.351 -0.3633 -0.4546 -0.1195 - 496POPE O1219763 7.306 13.580 18.567 0.6762 -0.0200 0.0825 - 496POPE C119764 7.417 13.617 18.262 0.6896 0.7658 -0.3824 - 496POPE HA19765 7.426 13.515 18.306 0.3879 0.2093 -1.6154 - 496POPE HB19766 7.519 13.659 18.261 0.5061 1.2452 1.3038 - 496POPE C219767 7.371 13.609 18.115 0.1370 -0.0080 -0.1761 - 496POPE HS19768 7.438 13.537 18.064 -0.0309 0.4987 -1.1311 - 496POPE O2119769 7.384 13.741 18.061 0.0286 -0.0538 -0.3060 - 496POPE C2119770 7.421 13.753 17.934 0.2952 -0.0327 -0.2298 - 496POPE O2219771 7.444 13.658 17.861 0.1048 -0.3380 0.0972 - 496POPE C2219772 7.413 13.897 17.886 -0.2285 -0.2598 -0.7999 - 496POPE H2R19773 7.338 13.892 17.805 -0.2659 -0.0210 -0.7834 - 496POPE H2S19774 7.377 13.963 17.969 1.3691 -0.5402 0.1241 - 496POPE C319775 7.224 13.568 18.096 0.2586 -0.3827 -0.2999 - 496POPE HX19776 7.208 13.465 18.134 -1.4340 0.6938 1.8628 - 496POPE HY19777 7.149 13.634 18.144 0.0626 -1.0039 0.2326 - 496POPE O3119778 7.192 13.573 17.956 -0.7690 -0.2269 -0.0630 - 496POPE C3119779 7.222 13.463 17.887 0.5536 -0.0727 0.2329 - 496POPE O3219780 7.290 13.371 17.929 0.2469 -0.3712 0.0828 - 496POPE C3219781 7.158 13.465 17.749 0.2938 0.4537 0.3717 - 496POPE H2X19782 7.088 13.379 17.741 0.4132 0.2590 1.4065 - 496POPE H2Y19783 7.247 13.457 17.682 0.2221 -1.2827 0.4630 - 496POPE C2319784 7.538 13.963 17.828 -0.1293 0.0526 -0.2192 - 496POPE H3R19785 7.628 13.958 17.893 0.1079 -2.2198 -0.7227 - 496POPE H3S19786 7.513 14.071 17.819 -1.5858 -0.2542 0.0843 - 496POPE C2419787 7.570 13.914 17.686 -0.8049 0.5816 -0.5719 - 496POPE H4R19788 7.477 13.906 17.626 -0.2716 -0.8202 -1.2037 - 496POPE H4S19789 7.618 13.814 17.686 0.2460 1.0778 -0.1456 - 496POPE C2519790 7.662 14.011 17.611 0.0213 -0.1048 -0.4258 - 496POPE H5R19791 7.749 14.037 17.674 1.1446 0.2601 -2.1465 - 496POPE H5S19792 7.607 14.106 17.596 -0.2907 -0.3402 -0.7945 - 496POPE C2619793 7.725 13.965 17.479 0.4767 -0.5468 -0.0723 - 496POPE H6R19794 7.788 13.877 17.504 -0.3390 -1.6982 -2.0719 - 496POPE H6S19795 7.786 14.046 17.436 1.0575 -1.2747 -0.5977 - 496POPE C2719796 7.613 13.924 17.383 0.4929 0.0569 -0.3476 - 496POPE H7R19797 7.584 13.820 17.410 -0.6094 -0.0704 -2.0313 - 496POPE H7S19798 7.531 13.998 17.395 -1.2631 -2.1423 1.3179 - 496POPE C2819799 7.650 13.919 17.235 -0.1819 -0.1905 -0.5030 - 496POPE H8R19800 7.741 13.857 17.215 -1.5617 -2.3675 -0.0790 - 496POPE H8S19801 7.569 13.869 17.177 0.5029 -1.2854 -0.5275 - 496POPE C2919802 7.667 14.056 17.176 -0.0991 0.1507 0.3378 - 496POPE H9119803 7.613 14.136 17.228 -0.6234 1.3445 -2.0694 - 496POPE C21019804 7.744 14.080 17.069 0.2674 -0.1510 0.5261 - 496POPE H10119805 7.746 14.179 17.022 -0.3191 -0.3292 0.1001 - 496POPE C21119806 7.817 13.974 16.991 0.1780 -0.1371 0.4233 - 496POPE H11R19807 7.776 13.873 17.014 0.5527 -0.3815 0.0266 - 496POPE H11S19808 7.796 13.971 16.882 -1.2569 0.2289 0.6867 - 496POPE C21219809 7.967 13.972 17.021 0.2001 -0.1223 0.3217 - 496POPE H12R19810 7.982 13.982 17.130 -1.9588 -0.8687 0.7069 - 496POPE H12S19811 8.010 13.873 16.995 0.3930 0.0781 -0.1198 - 496POPE C21319812 8.058 14.074 16.954 -0.1116 0.2303 0.4385 - 496POPE H13R19813 8.019 14.179 16.957 -0.3046 0.1214 1.4493 - 496POPE H13S19814 8.156 14.075 17.005 -0.4358 -1.8735 1.0773 - 496POPE C21419815 8.086 14.037 16.808 -0.2476 0.9699 0.2141 - 496POPE H14R19816 8.092 13.926 16.798 -1.7429 0.9150 -0.0431 - 496POPE H14S19817 7.995 14.060 16.748 -1.4372 0.6610 1.8805 - 496POPE C21519818 8.211 14.103 16.750 0.0046 0.3674 0.0553 - 496POPE H15R19819 8.298 14.071 16.811 -1.0071 -0.3561 1.1283 - 496POPE H15S19820 8.200 14.212 16.771 1.6058 0.4429 0.4951 - 496POPE C21619821 8.246 14.067 16.606 0.1117 0.3312 0.0957 - 496POPE H16R19822 8.352 14.098 16.596 -0.2120 1.0986 -1.1212 - 496POPE H16S19823 8.242 13.956 16.603 -0.8096 0.3514 0.5124 - 496POPE C21719824 8.172 14.134 16.490 -0.1098 -0.4359 -0.2047 - 496POPE H17R19825 8.185 14.244 16.495 -0.0055 -0.4240 -0.8514 - 496POPE H17S19826 8.064 14.114 16.506 0.1568 -1.1897 0.6651 - 496POPE C21819827 8.194 14.094 16.344 0.6830 0.0760 -0.2304 - 496POPE H18R19828 8.191 13.983 16.342 -1.4276 0.1768 -1.9540 - 496POPE H18S19829 8.114 14.145 16.286 -0.1351 1.4650 2.1099 - 496POPE H18T19830 8.288 14.133 16.298 0.8122 1.4857 1.2130 - 496POPE C3319831 7.084 13.590 17.701 0.0142 0.4122 0.7185 - 496POPE H3X19832 7.005 13.603 17.778 -2.6080 0.7535 -2.0350 - 496POPE H3Y19833 7.043 13.549 17.606 1.2815 -2.4642 1.3906 - 496POPE C3419834 7.176 13.708 17.668 0.3819 -0.1649 -0.3456 - 496POPE H4X19835 7.155 13.783 17.748 -2.5172 -0.3933 -0.8984 - 496POPE H4Y19836 7.283 13.681 17.677 0.3458 -0.5271 -1.0107 - 496POPE C3519837 7.148 13.769 17.531 0.1237 0.2276 -0.1238 - 496POPE H5X19838 7.042 13.804 17.527 0.0468 0.2276 1.9001 - 496POPE H5Y19839 7.158 13.689 17.455 1.2667 -1.0882 1.4406 - 496POPE C3619840 7.238 13.887 17.492 0.0777 0.3103 0.0222 - 496POPE H6X19841 7.245 13.956 17.579 1.5808 -1.4986 1.3488 - 496POPE H6Y19842 7.338 13.843 17.474 0.1843 0.7828 -0.5359 - 496POPE C3719843 7.202 13.970 17.369 -0.2245 0.1821 0.0238 - 496POPE H7X19844 7.261 14.064 17.379 0.7646 -0.3711 -0.6143 - 496POPE H7Y19845 7.096 14.000 17.378 -0.5937 -1.5791 1.4475 - 496POPE C3819846 7.239 13.891 17.244 -0.2315 0.5613 -0.2324 - 496POPE H8X19847 7.349 13.874 17.242 0.1137 2.4157 3.5611 - 496POPE H8Y19848 7.196 13.789 17.257 -1.0869 1.1999 1.9084 - 496POPE C3919849 7.204 13.951 17.107 0.6879 0.7272 -0.3740 - 496POPE H9X19850 7.108 14.006 17.109 -0.4264 -1.2482 1.9273 - 496POPE H9Y19851 7.289 14.019 17.086 0.5427 0.6339 -1.2766 - 496POPE C31019852 7.206 13.852 16.990 0.5743 0.1845 0.0689 - 496POPE H10X19853 7.196 13.923 16.905 1.5842 0.6049 0.3032 - 496POPE H10Y19854 7.116 13.786 16.994 0.2031 0.7594 1.5194 - 496POPE C31119855 7.332 13.766 16.988 0.4601 0.0070 0.3629 - 496POPE H11X19856 7.420 13.822 17.026 0.9525 -0.3820 -0.1916 - 496POPE H11Y19857 7.327 13.693 17.072 0.6575 -0.9826 -0.4815 - 496POPE C31219858 7.354 13.705 16.850 -0.1018 0.6122 -0.0008 - 496POPE H12X19859 7.362 13.794 16.784 0.0685 0.3479 -0.3376 - 496POPE H12Y19860 7.456 13.661 16.847 -0.2928 0.3127 -2.1206 - 496POPE C31319861 7.240 13.615 16.803 0.4634 0.0376 -0.2726 - 496POPE H13X19862 7.281 13.539 16.874 0.8203 0.1546 -0.3390 - 496POPE H13Y19863 7.253 13.666 16.706 -0.8207 3.0085 1.1324 - 496POPE C31419864 7.243 13.496 16.706 0.0609 -0.0632 -0.1718 - 496POPE H14X19865 7.242 13.398 16.758 0.0441 0.5430 0.9848 - 496POPE H14Y19866 7.330 13.498 16.638 0.9200 -1.8163 0.8593 - 496POPE C31519867 7.115 13.499 16.623 -0.4171 -0.7217 0.5504 - 496POPE H15X19868 7.121 13.589 16.559 2.8556 -1.9915 -0.9307 - 496POPE H15Y19869 7.028 13.518 16.690 -0.1003 1.5966 0.2716 - 496POPE C31619870 7.086 13.372 16.543 -0.0164 -0.2910 -0.2778 - 496POPE H16X19871 7.025 13.305 16.608 1.5464 -1.8347 -0.3793 - 496POPE H16Y19872 7.028 13.395 16.451 2.2480 0.2884 -1.5748 - 496POPE H16Z19873 7.180 13.321 16.512 -0.7210 -1.2052 -0.9165 - 497POPE N19874 10.810 0.965 19.446 0.2132 -0.2924 -0.3229 - 497POPE HN119875 10.849 0.939 19.539 0.1453 0.0701 -0.2009 - 497POPE HN219876 10.889 1.021 19.408 1.4612 -1.0596 1.1632 - 497POPE HN319877 10.808 0.877 19.391 0.6721 -0.1992 -0.4809 - 497POPE C1219878 10.693 1.060 19.438 0.3744 -0.0517 0.2443 - 497POPE H12A19879 10.677 1.087 19.331 0.1329 0.7052 0.4703 - 497POPE H12B19880 10.723 1.152 19.494 1.6023 -0.4945 0.3155 - 497POPE C1119881 10.575 0.996 19.511 0.3182 0.1689 0.3535 - 497POPE H11A19882 10.536 0.917 19.444 0.4893 0.0502 0.3932 - 497POPE H11B19883 10.618 0.940 19.596 1.1173 -1.6496 -1.2360 - 497POPE P19884 10.357 1.119 19.455 -0.1768 -0.2869 0.0643 - 497POPE O1319885 10.276 0.995 19.451 0.5125 -0.7571 0.6004 - 497POPE O1419886 10.277 1.232 19.507 0.3288 0.1042 0.0005 - 497POPE O1119887 10.426 1.158 19.316 0.2507 -0.7233 0.1641 - 497POPE O1219888 10.483 1.097 19.553 0.0020 0.0615 -0.0843 - 497POPE C119889 10.462 1.293 19.288 -0.7307 -0.5336 -0.2039 - 497POPE HA19890 10.523 1.336 19.370 0.2133 1.1128 -1.7197 - 497POPE HB19891 10.370 1.355 19.283 -1.2258 -1.1996 0.8368 - 497POPE C219892 10.520 1.287 19.145 -0.2036 0.3239 -0.0113 - 497POPE HS19893 10.591 1.202 19.146 -0.3475 0.2101 1.4223 - 497POPE O2119894 10.575 1.419 19.136 0.1745 0.1967 0.4469 - 497POPE C2119895 10.693 1.426 19.073 0.1748 -0.7019 0.3519 - 497POPE O2219896 10.758 1.329 19.040 -0.2831 -0.6322 -0.7664 - 497POPE C2219897 10.728 1.571 19.047 -0.1670 -0.6466 0.1683 - 497POPE H2R19898 10.665 1.607 18.963 -0.3824 -0.8233 0.2516 - 497POPE H2S19899 10.708 1.627 19.141 -1.3370 0.1296 -0.5439 - 497POPE C319900 10.408 1.261 19.043 -0.0269 0.3165 -0.2186 - 497POPE HX19901 10.333 1.200 19.099 2.0656 -2.3642 -0.2944 - 497POPE HY19902 10.361 1.360 19.028 -1.9030 -0.5633 -0.2537 - 497POPE O3119903 10.455 1.190 18.928 0.4751 -0.1453 0.2752 - 497POPE C3119904 10.391 1.217 18.814 -0.0681 -0.3110 0.5205 - 497POPE O3219905 10.295 1.291 18.808 -0.0299 -0.3455 -0.5167 - 497POPE C3219906 10.445 1.135 18.698 0.1883 0.4572 0.1247 - 497POPE H2X19907 10.411 1.031 18.716 -0.2989 0.5913 -0.0564 - 497POPE H2Y19908 10.407 1.170 18.600 -0.0030 0.7714 0.3051 - 497POPE C2319909 10.875 1.586 19.004 -0.2182 -0.3804 0.1117 - 497POPE H3R19910 10.939 1.580 19.095 -0.2068 -3.0633 -0.0705 - 497POPE H3S19911 10.904 1.509 18.929 -1.1090 1.3937 -2.0746 - 497POPE C2419912 10.897 1.725 18.944 -0.2575 -0.6660 -0.5663 - 497POPE H4R19913 10.843 1.724 18.847 1.5995 0.8571 -1.6182 - 497POPE H4S19914 10.877 1.803 19.021 -2.5989 -1.9620 0.1574 - 497POPE C2519915 11.044 1.742 18.904 -0.1944 -0.4358 -0.2757 - 497POPE H5R19916 11.080 1.638 18.888 0.5825 -0.3711 1.0867 - 497POPE H5S19917 11.095 1.784 18.993 0.4563 -0.4989 -0.6110 - 497POPE C2619918 11.075 1.837 18.789 -0.2585 -0.2501 -0.1216 - 497POPE H6R19919 11.010 1.927 18.792 -2.5757 -1.9229 -0.1970 - 497POPE H6S19920 11.180 1.872 18.798 -0.6874 1.2466 -1.0204 - 497POPE C2719921 11.042 1.769 18.656 0.0511 -0.3739 -0.1392 - 497POPE H7R19922 11.116 1.688 18.640 0.8851 0.4100 -0.2443 - 497POPE H7S19923 10.939 1.731 18.674 0.8269 -1.9671 0.9580 - 497POPE C2819924 11.054 1.853 18.528 0.1208 -0.1285 0.0165 - 497POPE H8R19925 11.092 1.776 18.457 1.6786 -0.4090 1.1688 - 497POPE H8S19926 11.132 1.932 18.529 0.4637 -0.4728 0.2980 - 497POPE C2919927 10.924 1.910 18.478 -0.0124 -0.7528 -0.3577 - 497POPE H9119928 10.852 1.923 18.560 -0.4477 -0.6825 -0.7597 - 497POPE C21019929 10.867 1.906 18.357 -0.3661 -0.0332 -0.2310 - 497POPE H10119930 10.777 1.965 18.334 -0.8123 -0.8766 -0.6584 - 497POPE C21119931 10.933 1.868 18.228 0.0863 0.1304 -0.0264 - 497POPE H11R19932 11.041 1.853 18.248 -0.0970 -0.1791 0.7027 - 497POPE H11S19933 10.889 1.773 18.190 -2.3520 1.8115 -1.4535 - 497POPE C21219934 10.922 1.973 18.117 -0.5151 -0.2143 -0.3043 - 497POPE H12R19935 10.818 2.011 18.108 0.1651 1.4879 -1.1064 - 497POPE H12S19936 10.975 2.062 18.157 1.3174 -1.3685 -0.1799 - 497POPE C21319937 11.001 1.927 17.994 0.1956 0.0233 0.0663 - 497POPE H13R19938 11.024 2.010 17.924 3.5622 -1.5294 -0.7005 - 497POPE H13S19939 11.100 1.894 18.032 -0.2612 0.9899 2.1158 - 497POPE C21419940 10.938 1.815 17.912 -0.0595 0.2953 -0.1205 - 497POPE H14R19941 10.941 1.726 17.978 -0.9997 0.3113 -0.0448 - 497POPE H14S19942 11.000 1.794 17.822 -1.1729 0.1224 -0.8429 - 497POPE C21519943 10.794 1.839 17.866 -0.1655 -0.0273 0.0738 - 497POPE H15R19944 10.731 1.846 17.957 -0.4545 1.8620 -0.2689 - 497POPE H15S19945 10.795 1.935 17.810 1.5368 0.0611 0.2493 - 497POPE C21619946 10.731 1.737 17.772 -0.5443 -0.2556 0.5612 - 497POPE H16R19947 10.779 1.732 17.672 -0.5181 2.2454 0.4475 - 497POPE H16S19948 10.745 1.637 17.819 0.2258 -1.6557 -2.6333 - 497POPE C21719949 10.582 1.762 17.746 -0.3416 0.5193 0.1891 - 497POPE H17R19950 10.584 1.854 17.683 0.5914 1.1485 1.1255 - 497POPE H17S19951 10.523 1.794 17.835 -2.2832 -0.3120 -0.7959 - 497POPE C21819952 10.503 1.652 17.676 -0.2619 0.2010 0.6011 - 497POPE H18R19953 10.395 1.679 17.674 -0.8540 -2.2349 -0.4978 - 497POPE H18S19954 10.521 1.565 17.741 1.4763 0.2025 0.1264 - 497POPE H18T19955 10.541 1.617 17.577 -0.4874 0.4701 0.4252 - 497POPE C3319956 10.597 1.119 18.689 0.2317 0.5443 0.7593 - 497POPE H3X19957 10.639 1.137 18.791 1.2625 0.5076 0.3280 - 497POPE H3Y19958 10.628 1.022 18.645 -0.4579 -1.0492 3.7779 - 497POPE C3419959 10.661 1.230 18.605 0.2214 0.1753 0.2593 - 497POPE H4X19960 10.680 1.190 18.503 -1.1899 0.2303 -0.0143 - 497POPE H4Y19961 10.584 1.308 18.586 1.1751 1.3194 1.0756 - 497POPE C3519962 10.782 1.294 18.673 -0.1120 0.5163 0.5502 - 497POPE H5X19963 10.755 1.314 18.779 -3.1012 1.2979 -0.3478 - 497POPE H5Y19964 10.869 1.225 18.677 -0.4633 0.2151 2.9736 - 497POPE C3619965 10.825 1.433 18.626 0.1362 0.3276 0.2151 - 497POPE H6X19966 10.728 1.484 18.611 -0.2530 -0.7186 -0.8620 - 497POPE H6Y19967 10.883 1.483 18.707 0.0005 -1.6241 1.5331 - 497POPE C3719968 10.896 1.427 18.491 -0.2656 0.1766 0.0144 - 497POPE H7X19969 10.902 1.526 18.442 -1.8744 0.4829 0.4484 - 497POPE H7Y19970 10.840 1.356 18.426 0.0110 -1.1178 1.1859 - 497POPE C3819971 11.038 1.371 18.499 -0.1998 0.2575 -0.4738 - 497POPE H8X19972 11.031 1.274 18.551 0.3273 0.7687 0.5551 - 497POPE H8Y19973 11.104 1.438 18.558 -0.3223 -1.3890 1.5101 - 497POPE C3919974 11.112 1.353 18.366 0.4205 -0.8384 0.0326 - 497POPE H9X19975 11.039 1.302 18.299 0.4930 0.0114 -0.6868 - 497POPE H9Y19976 11.208 1.297 18.361 1.6790 1.1801 1.1909 - 497POPE C31019977 11.149 1.491 18.311 -0.1634 -0.5553 0.3383 - 497POPE H10X19978 11.065 1.563 18.314 0.6464 0.3491 1.3592 - 497POPE H10Y19979 11.221 1.527 18.388 1.3344 -0.6873 -0.9889 - 497POPE C31119980 11.228 1.485 18.180 -0.0396 -0.3797 0.4161 - 497POPE H11X19981 11.163 1.447 18.098 -1.2039 1.2342 0.5654 - 497POPE H11Y19982 11.308 1.411 18.201 -0.4071 -1.0249 -0.4299 - 497POPE C31219983 11.285 1.624 18.149 -0.4595 -0.2227 0.3144 - 497POPE H12X19984 11.205 1.698 18.126 -0.2224 -0.3212 -0.8645 - 497POPE H12Y19985 11.349 1.662 18.231 -1.3798 0.6672 0.6070 - 497POPE C31319986 11.364 1.616 18.018 -0.2854 -0.2274 0.4292 - 497POPE H13X19987 11.437 1.534 18.029 0.6992 0.7624 1.3253 - 497POPE H13Y19988 11.419 1.713 18.018 -0.0170 -0.3907 -1.9341 - 497POPE C31419989 11.278 1.597 17.893 0.1029 -0.2725 0.1682 - 497POPE H14X19990 11.225 1.691 17.864 -0.8606 -0.8185 0.1569 - 497POPE H14Y19991 11.197 1.524 17.916 1.9440 -1.9708 1.2452 - 497POPE C31519992 11.359 1.542 17.776 -0.5290 -0.3673 -0.2550 - 497POPE H15X19993 11.444 1.487 17.822 -1.0785 -0.5607 0.5455 - 497POPE H15Y19994 11.301 1.461 17.727 -0.0447 0.3357 -1.9554 - 497POPE C31619995 11.416 1.644 17.679 0.3882 -0.6470 0.0162 - 497POPE H16X19996 11.461 1.598 17.588 0.0427 2.4687 -1.7465 - 497POPE H16Y19997 11.333 1.709 17.646 0.5004 -1.0227 -1.0127 - 497POPE H16Z19998 11.496 1.705 17.727 -1.5828 0.9829 1.2161 - 498POPE N19999 6.531 2.699 18.223 0.2138 -0.5988 0.3047 - 498POPE HN120000 6.445 2.717 18.167 2.1151 0.7944 -2.2165 - 498POPE HN220001 6.500 2.624 18.288 -2.3286 0.8418 0.7618 - 498POPE HN320002 6.576 2.774 18.278 0.5674 -0.0274 -0.7690 - 498POPE C1220003 6.620 2.632 18.121 0.2314 -0.1033 -0.0269 - 498POPE H12A20004 6.564 2.544 18.083 2.1622 -1.8353 1.1706 - 498POPE H12B20005 6.711 2.590 18.168 -0.4561 0.1728 1.5517 - 498POPE C1120006 6.655 2.712 17.994 -0.6627 0.8416 0.3238 - 498POPE H11A20007 6.702 2.635 17.930 1.7861 0.3805 2.6524 - 498POPE H11B20008 6.731 2.790 18.016 0.0156 1.1144 -2.9801 - 498POPE P20009 6.543 2.918 17.878 0.0352 0.2024 0.4467 - 498POPE O1320010 6.662 2.998 17.914 -0.0412 0.3031 0.4874 - 498POPE O1420011 6.415 2.985 17.911 0.0626 0.6790 -0.4198 - 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H6S20045 7.073 2.828 16.973 -1.6734 0.2177 -0.0108 - 498POPE C2720046 7.026 2.620 16.913 -0.6657 -0.6889 -0.1776 - 498POPE H7R20047 7.000 2.526 16.968 2.4598 -0.4136 1.8507 - 498POPE H7S20048 6.944 2.643 16.843 0.3714 2.4228 -0.3517 - 498POPE C2820049 7.147 2.592 16.824 -0.2540 -0.4503 0.3129 - 498POPE H8R20050 7.233 2.573 16.892 0.7601 -0.8377 -1.0859 - 498POPE H8S20051 7.136 2.495 16.770 -1.9071 -1.0897 1.7795 - 498POPE C2920052 7.182 2.711 16.739 -0.1806 -0.2539 0.6144 - 498POPE H9120053 7.203 2.800 16.800 -0.8951 0.4449 -0.1725 - 498POPE C21020054 7.191 2.711 16.606 -0.0656 0.2558 0.6199 - 498POPE H10120055 7.229 2.803 16.560 0.1203 0.5843 1.4369 - 498POPE C21120056 7.151 2.601 16.511 0.0335 0.0619 0.8088 - 498POPE H11R20057 7.056 2.550 16.540 -0.3728 -0.3525 -1.2540 - 498POPE H11S20058 7.129 2.643 16.411 0.0144 0.4348 0.9629 - 498POPE C21220059 7.259 2.493 16.499 0.0795 0.2252 -0.2282 - 498POPE H12R20060 7.211 2.419 16.432 -0.0400 0.6946 -0.6593 - 498POPE H12S20061 7.262 2.455 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498POPE H7X20094 7.263 3.205 16.737 0.5792 1.0083 -1.1481 - 498POPE H7Y20095 7.249 3.372 16.761 -1.4448 1.0358 0.9869 - 498POPE C3820096 7.179 3.320 16.567 0.1350 0.2592 0.2821 - 498POPE H8X20097 7.165 3.225 16.512 -1.3508 -0.4187 1.8059 - 498POPE H8Y20098 7.090 3.383 16.544 0.3796 0.6107 0.2985 - 498POPE C3920099 7.305 3.381 16.506 0.1733 0.2808 0.3933 - 498POPE H9X20100 7.338 3.464 16.571 1.1996 0.8244 -0.8327 - 498POPE H9Y20101 7.389 3.310 16.526 1.3848 2.1790 2.0611 - 498POPE C31020102 7.301 3.443 16.366 -0.7962 0.4054 0.4654 - 498POPE H10X20103 7.234 3.532 16.357 -0.6358 0.7256 2.3923 - 498POPE H10Y20104 7.404 3.483 16.357 -0.9188 0.7858 0.6946 - 498POPE C31120105 7.283 3.342 16.253 0.4339 0.4146 0.2770 - 498POPE H11X20106 7.342 3.249 16.271 0.8597 0.7751 0.7228 - 498POPE H11Y20107 7.179 3.304 16.258 0.3238 0.3076 -3.1704 - 498POPE C31220108 7.299 3.409 16.117 0.4269 0.5377 0.3310 - 498POPE H12X20109 7.407 3.433 16.120 0.6641 -0.4685 -0.0162 - 498POPE H12Y20110 7.232 3.497 16.115 -0.7684 -0.3156 2.3198 - 498POPE C31320111 7.279 3.317 15.996 0.1779 0.6018 0.3254 - 498POPE H13X20112 7.187 3.259 16.018 0.0346 -0.1929 -2.3312 - 498POPE H13Y20113 7.366 3.249 15.990 0.7698 1.4872 -1.1637 - 498POPE C31420114 7.251 3.386 15.862 0.3884 -0.4604 -0.2623 - 498POPE H14X20115 7.257 3.309 15.782 1.4962 1.2257 -1.8157 - 498POPE H14Y20116 7.154 3.440 15.857 1.3444 1.1490 -1.5523 - 498POPE C31520117 7.368 3.471 15.813 -0.1486 0.0733 -0.6006 - 498POPE H15X20118 7.402 3.552 15.882 -1.5548 -0.1771 0.3894 - 498POPE H15Y20119 7.344 3.505 15.710 0.0921 -0.8888 -0.9803 - 498POPE C31620120 7.494 3.386 15.793 -0.3102 -0.2832 -0.1394 - 498POPE H16X20121 7.529 3.340 15.888 -0.1822 0.7396 0.3134 - 498POPE H16Y20122 7.488 3.310 15.712 -1.5141 -1.4895 1.0624 - 498POPE H16Z20123 7.571 3.458 15.759 0.1393 -1.1050 -0.8525 - 499POPE N20124 12.248 11.631 18.608 0.0225 -0.0399 0.4564 - 499POPE HN120125 12.145 11.617 18.606 0.2204 -1.1958 -1.5422 - 499POPE HN220126 12.262 11.699 18.530 1.3914 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0.4188 -0.1996 - 499POPE HS20143 12.971 11.478 18.304 -0.1402 0.2581 0.5017 - 499POPE O2120144 12.847 11.524 18.139 -0.7868 0.3273 -0.0286 - 499POPE C2120145 12.900 11.646 18.139 0.0203 -0.0244 -0.0752 - 499POPE O2220146 12.980 11.685 18.222 -0.2235 -0.1343 0.2224 - 499POPE C2220147 12.837 11.738 18.035 0.0848 -0.0660 -0.1501 - 499POPE H2R20148 12.897 11.831 18.023 -0.7264 0.6839 1.4695 - 499POPE H2S20149 12.745 11.779 18.082 1.3950 1.7764 0.8447 - 499POPE C320150 12.899 11.300 18.223 -0.3649 0.2565 0.1653 - 499POPE HX20151 12.800 11.251 18.207 -0.6956 0.7674 0.6357 - 499POPE HY20152 12.936 11.244 18.312 -1.8120 -0.2267 0.4574 - 499POPE O3120153 12.982 11.278 18.110 -0.3719 -0.4585 0.2789 - 499POPE C3120154 13.113 11.304 18.114 -0.4191 -0.2349 0.0653 - 499POPE O3220155 13.171 11.357 18.207 -0.2676 0.0007 -0.1706 - 499POPE C3220156 13.174 11.277 17.978 -0.0742 0.6734 0.0310 - 499POPE H2X20157 13.277 11.316 17.992 0.1934 -0.9999 2.7125 - 499POPE H2Y20158 13.184 11.167 17.959 -0.2551 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3.532 0.800 16.461 0.1102 0.2657 0.3413 - 507POPE H6R21169 3.450 0.842 16.399 0.9342 -3.2431 -3.0814 - 507POPE H6S21170 3.561 0.713 16.399 0.3517 -0.0828 0.9513 - 507POPE C2721171 3.474 0.745 16.592 -0.1573 -0.1916 0.0362 - 507POPE H7R21172 3.438 0.829 16.656 -0.2658 -1.0267 1.0727 - 507POPE H7S21173 3.563 0.709 16.648 0.4344 -1.0399 -1.4248 - 507POPE C2821174 3.358 0.646 16.586 -0.0662 -0.3320 0.6917 - 507POPE H8R21175 3.272 0.703 16.546 0.8783 0.2174 -0.5831 - 507POPE H8S21176 3.341 0.609 16.690 -1.3411 1.0581 0.9646 - 507POPE C2921177 3.386 0.517 16.513 0.2628 0.3577 -0.3942 - 507POPE H9121178 3.455 0.449 16.565 0.1126 -0.8502 -1.7919 - 507POPE C21021179 3.334 0.478 16.397 -0.0751 0.4482 -0.2741 - 507POPE H10121180 3.393 0.395 16.355 1.9423 2.5380 -1.5785 - 507POPE C21121181 3.231 0.550 16.314 -0.2984 0.7102 0.2236 - 507POPE H11R21182 3.228 0.660 16.331 -0.2034 1.0383 -1.8763 - 507POPE H11S21183 3.130 0.514 16.341 -0.2039 0.0642 -0.2723 - 507POPE C21221184 3.243 0.534 16.162 -0.3072 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507POPE H17S21201 3.424 0.301 15.733 -3.2164 0.7981 1.5686 - 507POPE C21821202 3.477 0.162 15.893 1.0778 0.0038 0.3087 - 507POPE H18R21203 3.457 0.140 16.000 1.5193 -2.8409 -0.1968 - 507POPE H18S21204 3.408 0.092 15.842 1.1148 0.4244 -0.3330 - 507POPE H18T21205 3.582 0.132 15.874 0.3599 -0.9944 -2.2169 - 507POPE C3321206 3.116 0.818 16.944 -0.6182 0.1771 0.2909 - 507POPE H3X21207 3.044 0.823 17.029 -0.9057 2.7864 -0.0889 - 507POPE H3Y21208 3.207 0.767 16.983 -2.5172 -3.2743 0.2477 - 507POPE C3421209 3.050 0.725 16.843 0.3899 -0.3283 0.0929 - 507POPE H4X21210 3.112 0.718 16.751 0.8375 -1.7076 0.4810 - 507POPE H4Y21211 3.060 0.622 16.884 -0.0233 -0.4922 -0.2145 - 507POPE C3521212 2.905 0.768 16.819 0.3923 -0.0284 0.6092 - 507POPE H5X21213 2.923 0.854 16.750 2.4098 -0.3175 0.7734 - 507POPE H5Y21214 2.858 0.798 16.915 0.2230 -1.8692 1.0932 - 507POPE C3621215 2.815 0.673 16.740 0.3654 0.4588 0.0476 - 507POPE H6X21216 2.864 0.574 16.743 0.6303 0.6177 1.0904 - 507POPE H6Y21217 2.712 0.663 16.782 1.2030 -0.1397 1.9822 - 507POPE C3721218 2.808 0.718 16.594 -0.0317 0.2779 0.0091 - 507POPE H7X21219 2.909 0.757 16.569 0.7388 -1.5271 0.3444 - 507POPE H7Y21220 2.744 0.808 16.577 -1.0440 -0.8240 -2.0673 - 507POPE C3821221 2.764 0.601 16.506 -0.4802 0.3522 0.1418 - 507POPE H8X21222 2.816 0.509 16.540 -1.0102 -0.9943 -2.7212 - 507POPE H8Y21223 2.658 0.587 16.533 -0.9025 3.4906 0.2142 - 507POPE C3921224 2.777 0.622 16.355 0.4245 0.1343 0.1791 - 507POPE H9X21225 2.875 0.635 16.403 -0.0006 1.3869 0.6995 - 507POPE H9Y21226 2.705 0.537 16.345 0.3725 0.5455 -3.3954 - 507POPE C31021227 2.861 0.551 16.249 -0.2761 0.0834 -0.3520 - 507POPE H10X21228 2.795 0.550 16.160 0.0491 -0.5526 -0.5827 - 507POPE H10Y21229 2.954 0.605 16.222 0.0782 -0.6997 -0.7160 - 507POPE C31121230 2.891 0.406 16.287 0.2286 0.3852 0.4065 - 507POPE H11X21231 2.969 0.405 16.367 -0.7996 -0.3229 1.4078 - 507POPE H11Y21232 2.799 0.356 16.325 -0.2565 -1.5252 -3.1835 - 507POPE C31221233 2.934 0.336 16.158 0.0896 -0.0005 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508POPE H7S21298 13.596 11.132 17.444 -0.8340 1.8509 -1.2573 - 508POPE C2821299 13.504 11.325 17.465 -0.2521 -0.0978 -0.3908 - 508POPE H8R21300 13.395 11.310 17.449 0.2198 -3.2810 -0.6524 - 508POPE H8S21301 13.500 11.397 17.550 0.2655 -1.4756 0.7964 - 508POPE C2921302 13.553 11.379 17.334 0.3174 0.4814 0.0680 - 508POPE H9121303 13.590 11.314 17.253 2.5908 1.2992 0.4515 - 508POPE C21021304 13.534 11.508 17.305 -0.1304 0.4834 0.3633 - 508POPE H10121305 13.566 11.536 17.203 1.8066 1.4631 1.2200 - 508POPE C21121306 13.478 11.622 17.385 0.0356 0.3100 0.7300 - 508POPE H11R21307 13.525 11.720 17.363 -0.9714 0.8851 1.1378 - 508POPE H11S21308 13.473 11.593 17.492 -1.1437 -0.7750 0.3825 - 508POPE C21221309 13.335 11.638 17.332 0.1043 -0.0968 0.4129 - 508POPE H12R21310 13.281 11.709 17.399 -0.0804 0.6243 -0.5165 - 508POPE H12S21311 13.287 11.539 17.340 0.0234 -0.2391 -1.8708 - 508POPE C21321312 13.311 11.692 17.191 -0.4967 -0.1673 0.4801 - 508POPE H13R21313 13.398 11.674 17.124 -1.9290 -1.4050 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-0.1449 -0.0898 - 512POPE H3X21832 6.612 11.702 17.596 -0.8414 0.2302 0.5975 - 512POPE H3Y21833 6.673 11.849 17.529 0.8947 -0.7413 -0.7913 - 512POPE C3421834 6.831 11.727 17.630 -0.3912 -0.4218 -0.1509 - 512POPE H4X21835 6.834 11.657 17.716 0.7714 1.0318 1.0044 - 512POPE H4Y21836 6.911 11.800 17.655 0.5001 -2.3548 2.6374 - 512POPE C3521837 6.895 11.650 17.514 0.5122 0.0149 0.0287 - 512POPE H5X21838 7.004 11.638 17.531 0.2801 -0.8186 0.9325 - 512POPE H5Y21839 6.844 11.552 17.499 0.1488 0.3094 -0.6352 - 512POPE C3621840 6.890 11.712 17.374 -0.1642 0.0868 0.0808 - 512POPE H6X21841 6.909 11.631 17.300 -0.0381 -1.2929 1.6140 - 512POPE H6Y21842 6.792 11.760 17.357 -0.5438 -1.5536 -2.4779 - 512POPE C3721843 7.002 11.816 17.364 -0.3129 0.2384 0.0025 - 512POPE H7X21844 7.094 11.757 17.343 -0.3422 0.7566 -1.5923 - 512POPE H7Y21845 7.014 11.862 17.464 0.3231 2.6503 -1.1937 - 512POPE C3821846 6.982 11.918 17.252 -0.3002 -0.2395 -0.4497 - 512POPE H8X21847 6.891 11.978 17.275 0.9253 0.7476 1.8805 - 512POPE H8Y21848 7.072 11.984 17.251 0.0809 -0.6794 2.3386 - 512POPE C3921849 6.972 11.857 17.112 0.0357 -0.6047 -0.3184 - 512POPE H9X21850 7.066 11.804 17.089 0.2502 -1.7880 3.2150 - 512POPE H9Y21851 6.886 11.787 17.110 1.7935 -2.7631 -0.8855 - 512POPE C31021852 6.937 11.963 17.007 -0.1172 0.0407 0.3505 - 512POPE H10X21853 6.882 11.896 16.937 2.0623 -0.7405 -0.6244 - 512POPE H10Y21854 6.869 12.041 17.045 1.9619 2.0982 -0.1539 - 512POPE C31121855 7.055 12.026 16.932 -0.2256 -0.1222 0.0498 - 512POPE H11X21856 7.064 12.122 16.987 -1.1876 -0.9825 1.7163 - 512POPE H11Y21857 7.147 11.963 16.938 -0.5812 -0.7380 -1.0975 - 512POPE C31221858 7.030 12.066 16.787 -0.1738 -0.3923 -0.0559 - 512POPE H12X21859 6.932 12.115 16.767 0.4209 1.0098 0.4853 - 512POPE H12Y21860 7.110 12.135 16.752 0.4747 -1.0928 0.0807 - 512POPE C31321861 7.032 11.949 16.689 -0.4735 -0.4820 0.0506 - 512POPE H13X21862 6.952 11.875 16.710 -0.4774 -0.8041 -1.0758 - 512POPE H13Y21863 7.129 11.897 16.702 -0.5354 -0.5369 0.2700 - 512POPE C31421864 7.008 11.979 16.541 0.0544 -0.2821 0.0037 - 512POPE H14X21865 6.904 12.018 16.537 -0.1114 -0.7110 0.2038 - 512POPE H14Y21866 7.071 12.063 16.506 1.4043 -1.8477 -1.3410 - 512POPE C31521867 7.007 11.858 16.446 0.1768 -0.1900 -0.1249 - 512POPE H15X21868 7.010 11.766 16.507 -0.3148 1.5447 2.5529 - 512POPE H15Y21869 6.909 11.863 16.394 0.7133 -1.6011 -1.2600 - 512POPE C31621870 7.132 11.861 16.358 0.6159 -0.4744 0.4957 - 512POPE H16X21871 7.115 11.953 16.298 -1.3198 -2.3780 -1.8906 - 512POPE H16Y21872 7.223 11.873 16.421 0.3808 1.1477 0.5360 - 512POPE H16Z21873 7.140 11.769 16.298 -1.3489 -1.2935 1.4977 - 513POPE N21874 3.996 4.403 17.113 0.1349 0.5466 0.2625 - 513POPE HN121875 4.071 4.359 17.171 -2.1558 0.2635 3.0165 - 513POPE HN221876 3.910 4.345 17.124 -0.0210 0.5713 -0.8967 - 513POPE HN321877 3.987 4.500 17.150 1.3647 0.7287 0.0601 - 513POPE C1221878 4.038 4.403 16.969 0.2373 0.3337 0.2867 - 513POPE H12A21879 4.074 4.302 16.940 3.3985 1.6016 -0.3756 - 513POPE H12B21880 4.133 4.462 16.962 0.7875 -0.7033 -1.1454 - 513POPE C1121881 3.931 4.466 16.880 0.5541 -0.0367 -0.3814 - 513POPE H11A21882 3.834 4.442 16.930 1.1163 -1.3187 0.1021 - 513POPE H11B21883 3.943 4.410 16.785 -1.8743 2.5220 -2.2103 - 513POPE P21884 3.896 4.718 16.959 0.0694 0.2178 -0.0075 - 513POPE O1321885 4.004 4.728 17.060 0.0724 -0.2015 0.0403 - 513POPE O1421886 3.762 4.687 17.013 -0.2923 0.1643 -0.9362 - 513POPE O1121887 3.885 4.856 16.880 -0.2443 0.2669 0.1234 - 513POPE O1221888 3.940 4.606 16.853 -0.4112 0.0911 -0.0584 - 513POPE C121889 3.835 4.860 16.746 -0.9428 0.6949 0.3957 - 513POPE HA21890 3.806 4.759 16.709 -1.6772 0.4636 1.5947 - 513POPE HB21891 3.751 4.932 16.745 -1.2465 0.3488 1.0802 - 513POPE C221892 3.937 4.922 16.649 -0.6659 -0.0607 0.2067 - 513POPE HS21893 3.942 5.029 16.678 0.9414 -0.0683 0.0207 - 513POPE O2121894 3.889 4.897 16.517 -0.0438 -0.3652 0.0448 - 513POPE C2121895 3.913 4.994 16.429 0.1971 -0.2498 0.2274 - 513POPE O2221896 3.952 5.108 16.452 0.0257 -0.1615 0.0725 - 513POPE C2221897 3.892 4.940 16.288 0.0119 0.6445 -0.0841 - 513POPE H2R21898 3.831 5.014 16.233 -0.8521 -1.6752 -2.2387 - 513POPE H2S21899 3.841 4.842 16.299 0.2364 0.4693 -0.6379 - 513POPE C321900 4.074 4.856 16.674 -0.4743 -0.0112 -0.7332 - 513POPE HX21901 4.090 4.860 16.784 -1.8588 0.8824 -0.5656 - 513POPE HY21902 4.074 4.747 16.651 0.5236 0.1176 -1.3862 - 513POPE O3121903 4.183 4.919 16.605 -0.2958 0.2484 -0.1995 - 513POPE C3121904 4.232 5.036 16.645 0.2225 -0.2732 0.7025 - 513POPE O3221905 4.178 5.108 16.728 -0.0022 0.2461 0.1207 - 513POPE C3221906 4.366 5.059 16.578 0.1155 0.1246 0.6283 - 513POPE H2X21907 4.442 5.065 16.659 0.6511 -2.8491 0.3429 - 513POPE H2Y21908 4.389 4.973 16.512 0.6932 1.0102 -0.3405 - 513POPE C2321909 4.021 4.929 16.206 0.1363 0.0854 0.1795 - 513POPE H3R21910 4.093 5.010 16.233 -0.9192 -0.0128 3.3915 - 513POPE H3S21911 4.002 4.955 16.100 1.4663 -1.1369 -0.3366 - 513POPE C2421912 4.081 4.789 16.216 -0.0275 -0.0176 -0.2407 - 513POPE H4R21913 4.038 4.747 16.310 1.9686 -0.9482 0.2436 - 513POPE H4S21914 4.032 4.724 16.140 -1.5834 0.7540 0.0811 - 513POPE C2521915 4.233 4.777 16.225 -0.0791 -0.0962 0.6261 - 513POPE H5R21916 4.262 4.671 16.243 -1.1681 -0.9731 -2.6800 - 513POPE H5S21917 4.261 4.840 16.311 -1.5216 -0.3747 1.2909 - 513POPE C2621918 4.302 4.844 16.105 -0.4411 -0.2727 0.3155 - 513POPE H6R21919 4.288 4.954 16.113 -0.1618 -0.2303 0.2183 - 513POPE H6S21920 4.411 4.826 16.116 -0.5636 -1.6151 -0.6554 - 513POPE C2721921 4.273 4.781 15.969 -0.4537 0.1393 0.1345 - 513POPE H7R21922 4.260 4.672 15.985 -1.2586 0.4535 1.6776 - 513POPE H7S21923 4.173 4.821 15.940 0.2843 2.2135 0.4779 - 513POPE C2821924 4.380 4.824 15.868 -0.7909 -0.0449 -0.3026 - 513POPE H8R21925 4.479 4.790 15.906 -0.8361 -0.3591 -0.4542 - 513POPE H8S21926 4.367 4.774 15.770 1.6989 -0.7297 -0.2947 - 513POPE C2921927 4.383 4.973 15.854 0.3291 -0.0953 -0.6445 - 513POPE H9121928 4.386 5.035 15.945 3.0198 0.9537 -1.4574 - 513POPE C21021929 4.389 5.040 15.738 -0.3328 0.3348 -0.4281 - 513POPE H10121930 4.407 5.149 15.737 0.0727 0.2701 -0.2814 - 513POPE C21121931 4.375 4.983 15.600 -0.8465 0.2584 -0.3412 - 513POPE H11R21932 4.314 4.890 15.602 -0.7929 0.2588 1.6089 - 513POPE H11S21933 4.319 5.051 15.532 -0.3716 0.3447 -0.6457 - 513POPE C21221934 4.514 4.948 15.547 -0.7442 0.1765 -0.0310 - 513POPE H12R21935 4.579 4.882 15.608 -1.1720 -0.8268 -0.6545 - 513POPE H12S21936 4.495 4.886 15.457 -0.7750 -1.0127 0.7921 - 513POPE C21321937 4.602 5.061 15.494 -0.1725 -0.1724 0.1677 - 513POPE H13R21938 4.631 5.127 15.579 0.7151 2.9982 -2.5705 - 513POPE H13S21939 4.544 5.132 15.431 1.3370 1.5257 0.6712 - 513POPE C21421940 4.718 5.013 15.407 -0.3903 0.1722 -0.3222 - 513POPE H14R21941 4.673 4.983 15.310 -0.2834 1.6989 -0.8335 - 513POPE H14S21942 4.765 4.926 15.458 0.4067 1.4467 1.1353 - 513POPE C21521943 4.832 5.112 15.385 0.3421 -0.4901 0.4162 - 513POPE H15R21944 4.799 5.213 15.352 0.6014 -0.8691 -1.0105 - 513POPE H15S21945 4.885 5.128 15.481 0.6706 -0.9875 0.3105 - 513POPE C21621946 4.930 5.049 15.285 0.3838 0.4968 -0.1707 - 513POPE H16R21947 4.886 5.001 15.196 -1.6958 1.8702 0.0914 - 513POPE H16S21948 5.001 5.124 15.244 2.0141 -0.5928 0.6399 - 513POPE C21721949 5.006 4.933 15.349 -0.1900 0.0851 -0.2403 - 513POPE H17R21950 5.039 4.959 15.452 -0.0477 1.9462 -0.7493 - 513POPE H17S21951 4.951 4.837 15.359 0.0697 -0.0423 0.0330 - 513POPE C21821952 5.128 4.905 15.261 0.0392 -0.1258 0.1478 - 513POPE H18R21953 5.095 4.893 15.156 -0.0935 -0.4843 0.2309 - 513POPE H18S21954 5.197 4.992 15.267 -1.6378 1.1912 0.3973 - 513POPE H18T21955 5.180 4.813 15.295 2.8951 0.8995 -1.3883 - 513POPE C3321956 4.366 5.192 16.502 0.2981 -0.1399 0.1727 - 513POPE H3X21957 4.307 5.264 16.562 -1.4445 -2.2442 0.9720 - 513POPE H3Y21958 4.465 5.241 16.484 0.7361 -1.1301 -0.1191 - 513POPE C3421959 4.290 5.171 16.372 -0.0741 -0.0396 0.3659 - 513POPE H4X21960 4.331 5.078 16.327 -0.7313 -0.4291 0.5762 - 513POPE H4Y21961 4.182 5.152 16.388 0.2753 -1.7254 0.7531 - 513POPE C3521962 4.314 5.282 16.269 -0.3806 0.0328 0.3693 - 513POPE H5X21963 4.425 5.280 16.258 -0.3847 -0.7581 0.4752 - 513POPE H5Y21964 4.287 5.383 16.307 -0.4548 0.6483 -1.3179 - 513POPE C3621965 4.258 5.269 16.128 0.2831 0.0268 0.1075 - 513POPE H6X21966 4.269 5.165 16.093 -0.3932 -0.0996 0.2559 - 513POPE H6Y21967 4.320 5.332 16.060 3.5258 -2.9499 0.2741 - 513POPE C3721968 4.110 5.302 16.108 0.4896 0.6941 -0.3158 - 513POPE H7X21969 4.044 5.232 16.164 -0.4555 0.9515 -1.0944 - 513POPE H7Y21970 4.093 5.406 16.146 0.0709 1.1043 -1.6374 - 513POPE C3821971 4.066 5.327 15.964 -0.2796 -0.1718 -0.2305 - 513POPE H8X21972 4.130 5.410 15.925 -1.8308 0.6787 -0.9832 - 513POPE H8Y21973 3.962 5.365 15.958 -0.7569 -1.0925 2.2984 - 513POPE C3921974 4.090 5.199 15.883 0.9768 0.4304 -0.8054 - 513POPE H9X21975 4.199 5.190 15.866 0.7831 0.9177 -2.2838 - 513POPE H9Y21976 4.041 5.121 15.946 2.0207 -0.0907 -0.6366 - 513POPE C31021977 4.015 5.197 15.750 0.3548 0.0064 -0.4543 - 513POPE H10X21978 4.055 5.286 15.697 1.1186 1.3672 2.3680 - 513POPE H10Y21979 3.908 5.214 15.775 0.5750 -0.7293 1.0340 - 513POPE C31121980 4.014 5.074 15.659 0.6100 -0.2036 -0.1764 - 513POPE H11X21981 4.116 5.037 15.638 1.5232 1.2901 1.5448 - 513POPE H11Y21982 3.957 5.002 15.722 0.7151 -0.6464 -0.5955 - 513POPE C31221983 3.928 5.099 15.535 0.0264 -0.0939 0.2408 - 513POPE H12X21984 3.860 5.012 15.520 0.7777 -0.8088 0.9676 - 513POPE H12Y21985 3.858 5.185 15.545 -0.6592 -0.6320 0.0513 - 513POPE C31321986 4.005 5.114 15.404 -0.3752 0.1051 0.0281 - 513POPE H13X21987 4.055 5.214 15.408 1.0180 -0.4360 -3.2147 - 513POPE H13Y21988 4.080 5.035 15.385 -1.4855 -0.9306 -0.0061 - 513POPE C31421989 3.913 5.117 15.282 -0.2083 0.2894 -0.0926 - 513POPE H14X21990 3.871 5.015 15.269 -0.0073 0.3002 -0.8802 - 513POPE H14Y21991 3.832 5.191 15.300 -1.3830 -1.3699 1.4048 - 513POPE C31521992 3.973 5.152 15.146 0.1180 0.0451 -0.0161 - 513POPE H15X21993 3.887 5.181 15.082 0.4616 0.2016 -0.4077 - 513POPE H15Y21994 4.043 5.239 15.152 0.7707 -0.5235 0.4995 - 513POPE C31621995 4.044 5.033 15.082 0.5617 0.5183 -0.4076 - 513POPE H16X21996 3.966 4.955 15.068 0.9902 -0.3867 2.2031 - 513POPE H16Y21997 4.081 5.054 14.979 3.1756 -1.7356 0.0717 - 513POPE H16Z21998 4.126 4.999 15.148 -0.1576 1.7030 1.0844 - 514POPE N21999 14.644 2.266 18.786 -0.6154 0.1743 0.5417 - 514POPE HN122000 14.639 2.348 18.723 -1.2203 -0.1669 0.1528 - 514POPE HN222001 14.653 2.311 18.880 -1.0851 -0.9425 1.1250 - 514POPE HN322002 14.563 2.201 18.783 -0.1271 -0.3855 -0.4436 - 514POPE C1222003 14.762 2.181 18.745 -0.3312 0.4312 0.8159 - 514POPE H12A22004 14.734 2.091 18.687 -1.1498 0.4601 1.1625 - 514POPE H12B22005 14.815 2.159 18.840 -1.4993 -0.8026 1.1656 - 514POPE C1122006 14.863 2.259 18.659 -0.1928 0.0509 0.6292 - 514POPE H11A22007 14.825 2.267 18.555 0.7437 0.4136 0.3139 - 514POPE H11B22008 14.882 2.355 18.712 1.2017 0.3859 -0.4812 - 514POPE P22009 15.131 2.240 18.712 -0.3172 0.4714 0.2034 - 514POPE O1322010 15.231 2.142 18.664 -0.5560 -0.0815 0.8373 - 514POPE O1422011 15.124 2.255 18.859 -0.1444 0.3787 0.2262 - 514POPE O1122012 15.166 2.384 18.653 0.0036 0.3842 0.1752 - 514POPE O1222013 14.989 2.192 18.654 -0.0807 0.3404 -0.2528 - 514POPE C122014 15.103 2.429 18.532 0.5835 0.9661 0.1044 - 514POPE HA22015 14.994 2.433 18.556 0.3650 -0.4030 -0.6903 - 514POPE HB22016 15.125 2.537 18.516 -0.1237 0.9730 -0.8081 - 514POPE C222017 15.144 2.346 18.410 0.2949 0.5722 0.2612 - 514POPE HS22018 15.127 2.237 18.425 -0.9569 1.1146 2.7840 - 514POPE O2122019 15.281 2.371 18.377 0.3664 0.2333 0.3384 - 514POPE C2122020 15.353 2.269 18.330 -0.0036 0.2302 -0.2536 - 514POPE O2222021 15.310 2.156 18.317 0.4704 0.0294 -0.0646 - 514POPE C2222022 15.497 2.315 18.308 0.1693 -0.2551 -0.1589 - 514POPE H2R22023 15.556 2.226 18.336 2.1137 0.6885 -1.2699 - 514POPE H2S22024 15.513 2.393 18.386 -1.8130 2.0519 -2.0422 - 514POPE C322025 15.050 2.383 18.294 0.3221 -0.0510 0.0422 - 514POPE HX22026 15.056 2.491 18.269 5.2319 -0.6217 -1.2486 - 514POPE HY22027 14.946 2.349 18.317 -1.0341 4.0309 -0.0864 - 514POPE O3122028 15.083 2.328 18.167 -0.0021 -0.0082 -0.0610 - 514POPE C3122029 14.995 2.333 18.066 -0.0880 -0.3264 -0.0122 - 514POPE O3222030 14.878 2.364 18.081 0.0021 0.0056 -0.0188 - 514POPE C3222031 15.061 2.277 17.941 0.3940 0.3843 -0.0827 - 514POPE H2X22032 14.979 2.241 17.875 -0.4322 0.9443 0.6251 - 514POPE H2Y22033 15.125 2.192 17.969 0.2407 0.9674 2.0783 - 514POPE C2322034 15.515 2.367 18.165 0.1907 0.2335 0.0259 - 514POPE H3R22035 15.624 2.385 18.156 0.5388 -1.3567 0.8353 - 514POPE H3S22036 15.457 2.459 18.143 1.0598 1.1199 1.4971 - 514POPE C2422037 15.478 2.261 18.061 0.1870 0.3290 -0.0740 - 514POPE H4R22038 15.368 2.248 18.051 0.0108 1.1875 0.7104 - 514POPE H4S22039 15.519 2.166 18.100 -2.6192 -0.2989 1.3656 - 514POPE C2522040 15.542 2.279 17.923 0.3757 -0.7291 -0.1232 - 514POPE H5R22041 15.485 2.357 17.868 -2.5651 -2.0305 1.1082 - 514POPE H5S22042 15.643 2.321 17.946 -0.2086 0.5777 0.0598 - 514POPE C2622043 15.556 2.154 17.837 0.1805 -0.5446 -0.4246 - 514POPE H6R22044 15.453 2.114 17.830 -0.4292 0.9128 0.2545 - 514POPE H6S22045 15.609 2.071 17.890 -0.0650 -0.6424 -0.3379 - 514POPE C2722046 15.619 2.184 17.701 0.1755 -0.7262 -0.4629 - 514POPE H7R22047 15.723 2.218 17.717 -0.7490 1.2318 1.4288 - 514POPE H7S22048 15.560 2.257 17.642 1.0073 -0.7250 -1.3079 - 514POPE C2822049 15.639 2.056 17.619 0.2956 -0.3090 -1.0947 - 514POPE H8R22050 15.696 1.990 17.689 -0.6813 -0.5436 -0.5230 - 514POPE H8S22051 15.707 2.081 17.535 1.4230 -1.7915 -0.6474 - 514POPE C2922052 15.516 1.981 17.578 -0.0134 -0.3042 -0.1764 - 514POPE H9122053 15.470 1.913 17.653 -1.2288 0.6212 -0.0935 - 514POPE C21022054 15.462 1.974 17.456 -0.7246 -0.5989 0.1412 - 514POPE H10122055 15.361 1.930 17.453 -1.3884 0.9224 0.0911 - 514POPE C21122056 15.496 2.073 17.348 0.0313 0.3550 1.2620 - 514POPE H11R22057 15.556 2.026 17.268 -1.4245 1.5070 -0.5225 - 514POPE H11S22058 15.563 2.150 17.390 0.8169 0.1527 0.3511 - 514POPE C21222059 15.384 2.156 17.285 0.1909 -0.4076 -0.0457 - 514POPE H12R22060 15.431 2.233 17.220 -0.4265 -0.1745 -0.2177 - 514POPE H12S22061 15.327 2.199 17.370 0.8485 -0.8909 0.6309 - 514POPE C21322062 15.297 2.075 17.188 -0.6070 0.2355 0.1389 - 514POPE H13R22063 15.201 2.129 17.176 -0.4477 0.5342 0.2499 - 514POPE H13S22064 15.272 1.981 17.242 0.0877 -0.5711 -0.9647 - 514POPE C21422065 15.367 2.051 17.054 -0.6044 0.4754 0.0872 - 514POPE H14R22066 15.476 2.032 17.059 -0.8324 -0.6446 1.0174 - 514POPE H14S22067 15.356 2.143 16.994 0.2117 0.0649 -0.6886 - 514POPE C21522068 15.295 1.934 16.985 0.2362 -0.1341 0.2448 - 514POPE H15R22069 15.339 1.842 17.028 -2.2181 -1.4528 -0.0325 - 514POPE H15S22070 15.187 1.936 17.010 0.4345 2.3115 0.9931 - 514POPE C21622071 15.323 1.926 16.834 0.1400 0.6471 0.1843 - 514POPE H16R22072 15.302 2.027 16.793 0.6780 -0.1714 -2.0782 - 514POPE H16S22073 15.262 1.852 16.778 -0.4231 1.0461 0.2729 - 514POPE C21722074 15.469 1.888 16.808 -0.0900 -0.2566 0.1894 - 514POPE H17R22075 15.540 1.960 16.853 -0.4388 -0.4576 1.0490 - 514POPE H17S22076 15.490 1.787 16.851 -1.0296 -0.7598 -0.5315 - 514POPE C21822077 15.502 1.887 16.659 0.0275 0.0270 0.2039 - 514POPE H18R22078 15.611 1.898 16.640 0.0820 0.4683 0.7841 - 514POPE H18S22079 15.465 1.792 16.614 1.0212 0.4146 -1.4478 - 514POPE H18T22080 15.456 1.974 16.608 -0.1926 -0.3074 -0.1696 - 514POPE C3322081 15.149 2.381 17.872 0.6503 0.4613 0.3594 - 514POPE H3X22082 15.105 2.482 17.886 -2.2111 -0.9662 1.7638 - 514POPE H3Y22083 15.254 2.372 17.907 1.0324 -1.0313 -1.1389 - 514POPE C3422084 15.158 2.350 17.722 0.0995 -0.6434 0.5760 - 514POPE H4X22085 15.201 2.252 17.693 -0.2665 -1.1939 1.9048 - 514POPE H4Y22086 15.225 2.426 17.677 -1.3900 -0.2077 -0.9321 - 514POPE C3522087 15.026 2.358 17.646 0.2511 0.1793 0.4032 - 514POPE H5X22088 14.981 2.455 17.675 -0.2062 0.8486 -2.5185 - 514POPE H5Y22089 14.962 2.277 17.687 -0.3159 -0.0514 -0.9336 - 514POPE C3622090 15.039 2.358 17.494 0.1276 0.3415 0.3840 - 514POPE H6X22091 15.072 2.260 17.453 -2.3967 -0.1929 -0.4015 - 514POPE H6Y22092 15.116 2.435 17.472 -0.0300 0.2052 -0.6409 - 514POPE C3722093 14.905 2.392 17.429 0.0323 -0.0135 0.4055 - 514POPE H7X22094 14.858 2.476 17.484 -0.2667 0.2532 -0.2680 - 514POPE H7Y22095 14.835 2.306 17.436 2.7330 -2.1573 1.2321 - 514POPE C3822096 14.904 2.433 17.282 -0.1294 -0.8642 0.1652 - 514POPE H8X22097 14.958 2.527 17.258 -1.1268 -0.7651 -1.7457 - 514POPE H8Y22098 14.967 2.355 17.235 1.2988 0.2432 0.2450 - 514POPE C3922099 14.762 2.449 17.225 0.0063 0.8090 0.2772 - 514POPE H9X22100 14.731 2.552 17.252 -0.8980 0.8768 -1.0671 - 514POPE H9Y22101 14.686 2.394 17.284 -0.0782 -0.3499 -0.9275 - 514POPE C31022102 14.753 2.445 17.072 0.7990 0.3363 0.2303 - 514POPE H10X22103 14.652 2.408 17.045 0.6988 0.8166 -0.0472 - 514POPE H10Y22104 14.827 2.368 17.042 0.7229 0.4224 -0.1643 - 514POPE C31122105 14.768 2.574 16.992 0.3177 0.1464 -0.1635 - 514POPE H11X22106 14.869 2.620 17.000 0.3991 -0.1413 0.4305 - 514POPE H11Y22107 14.699 2.645 17.044 -0.2520 -1.7489 1.6462 - 514POPE C31222108 14.731 2.557 16.845 0.3666 -0.0339 -0.1573 - 514POPE H12X22109 14.739 2.658 16.797 0.8231 0.1888 0.3954 - 514POPE H12Y22110 14.622 2.537 16.845 0.2831 0.2990 -1.6303 - 514POPE C31322111 14.821 2.455 16.775 0.5532 0.2724 -0.3495 - 514POPE H13X22112 14.924 2.492 16.791 0.7588 -0.9174 1.1014 - 514POPE H13Y22113 14.814 2.348 16.807 0.1483 0.2007 -0.6778 - 514POPE C31422114 14.788 2.465 16.626 0.0834 0.2820 -0.2541 - 514POPE H14X22115 14.882 2.456 16.567 -0.0368 -2.2557 -0.0827 - 514POPE H14Y22116 14.753 2.567 16.601 1.8570 0.6540 -1.1768 - 514POPE C31522117 14.689 2.358 16.578 0.1737 0.2217 -0.2980 - 514POPE H15X22118 14.602 2.358 16.647 0.1437 0.8336 -0.3306 - 514POPE H15Y22119 14.734 2.258 16.590 -0.3150 0.1004 0.5066 - 514POPE C31622120 14.640 2.377 16.434 -0.2167 -0.1752 -0.2197 - 514POPE H16X22121 14.585 2.470 16.409 -0.4248 -0.3642 -0.4675 - 514POPE H16Y22122 14.723 2.367 16.361 0.2273 -0.4896 0.3306 - 514POPE H16Z22123 14.569 2.296 16.408 -0.4780 0.4111 -1.3259 - 515POPE N22124 10.056 8.708 18.656 0.5388 0.2465 0.0986 - 515POPE HN122125 10.101 8.801 18.650 -0.7983 1.0410 2.3101 - 515POPE HN222126 9.975 8.719 18.591 0.1371 -0.6597 0.4504 - 515POPE HN322127 10.010 8.697 18.749 -0.3136 -1.2401 -0.4889 - 515POPE C1222128 10.141 8.587 18.626 0.0629 -0.0367 -0.1756 - 515POPE H12A22129 10.079 8.496 18.644 0.6698 -0.6576 -1.1578 - 515POPE H12B22130 10.218 8.590 18.706 0.1138 1.7669 -0.2979 - 515POPE C1122131 10.194 8.593 18.483 0.1503 0.2198 -0.1274 - 515POPE H11A22132 10.277 8.666 18.487 1.2074 -1.0337 0.5972 - 515POPE H11B22133 10.117 8.629 18.411 1.2603 1.7031 -0.5859 - 515POPE P22134 10.374 8.401 18.434 -0.6579 0.0502 -0.1858 - 515POPE O1322135 10.466 8.516 18.421 -0.2194 -0.2235 0.4428 - 515POPE O1422136 10.408 8.305 18.541 -0.1541 0.3837 -0.0496 - 515POPE O1122137 10.363 8.319 18.298 0.1740 -0.4492 0.0486 - 515POPE O1222138 10.225 8.458 18.446 -0.6462 0.1747 -0.6717 - 515POPE C122139 10.341 8.387 18.174 0.1806 -0.2950 0.1250 - 515POPE HA22140 10.310 8.493 18.187 -2.0442 -0.9000 -0.1976 - 515POPE HB22141 10.260 8.329 18.125 0.5442 0.9472 -1.9621 - 515POPE C222142 10.463 8.374 18.082 -0.2462 -0.8320 -0.3627 - 515POPE HS22143 10.506 8.474 18.060 -1.2818 -0.3752 -0.2845 - 515POPE O2122144 10.424 8.306 17.962 -0.5267 -0.7455 -0.3165 - 515POPE C2122145 10.351 8.385 17.883 -0.6328 -0.2678 0.2515 - 515POPE O2222146 10.320 8.501 17.904 -0.1634 -0.1721 0.3772 - 515POPE C2222147 10.312 8.300 17.763 -0.3469 0.0148 -0.0555 - 515POPE H2R22148 10.243 8.217 17.788 -1.4117 1.1955 0.9381 - 515POPE H2S22149 10.407 8.253 17.729 -0.2906 0.8574 -1.0726 - 515POPE C322150 10.584 8.297 18.139 0.1612 0.1495 0.1020 - 515POPE HX22151 10.618 8.337 18.237 -0.9659 -1.5142 1.1808 - 515POPE HY22152 10.553 8.192 18.154 0.9926 0.0073 0.8518 - 515POPE O3122153 10.683 8.299 18.036 0.2793 0.3322 0.2312 - 515POPE C3122154 10.779 8.207 18.039 0.1105 0.1405 0.1440 - 515POPE O3222155 10.791 8.122 18.126 0.1464 -0.2549 -0.2577 - 515POPE C3222156 10.876 8.239 17.926 0.1827 0.1025 0.1939 - 515POPE H2X22157 10.823 8.305 17.854 -0.2869 -1.0219 -0.4836 - 515POPE H2Y22158 10.959 8.304 17.959 0.6664 -0.0300 -0.7388 - 515POPE C2322159 10.262 8.382 17.643 -0.6297 0.1182 0.1305 - 515POPE H3R22160 10.160 8.416 17.672 -1.1929 -1.9382 0.5741 - 515POPE H3S22161 10.331 8.469 17.634 -1.0033 0.3221 -0.7851 - 515POPE C2422162 10.258 8.296 17.517 -0.1519 0.1810 0.0778 - 515POPE H4R22163 10.364 8.274 17.493 0.2500 0.1396 1.8241 - 515POPE H4S22164 10.204 8.199 17.527 1.2305 -0.7108 -1.0009 - 515POPE C2522165 10.192 8.372 17.403 0.3078 0.4729 -0.0059 - 515POPE H5R22166 10.089 8.407 17.429 -0.0203 -0.7771 0.3399 - 515POPE H5S22167 10.264 8.455 17.387 -1.2177 1.7772 -0.1286 - 515POPE C2622168 10.199 8.299 17.269 -0.8363 0.6411 -0.1633 - 515POPE H6R22169 10.305 8.283 17.242 -0.5294 1.3537 0.6358 - 515POPE H6S22170 10.146 8.201 17.261 1.9134 -0.9515 1.1016 - 515POPE C2722171 10.126 8.385 17.166 -0.9260 0.2498 -0.4224 - 515POPE H7R22172 10.141 8.491 17.198 -0.5255 0.2574 -0.6311 - 515POPE H7S22173 10.015 8.378 17.167 -0.8446 -0.9570 -0.0068 - 515POPE C2822174 10.181 8.380 17.023 0.3650 0.2259 0.0767 - 515POPE H8R22175 10.166 8.272 16.999 -0.1483 -0.1805 2.1546 - 515POPE H8S22176 10.290 8.399 17.014 0.2416 0.4053 -0.9126 - 515POPE C2922177 10.098 8.458 16.925 0.2791 0.0081 -0.0338 - 515POPE H9122178 10.023 8.527 16.965 1.3269 -0.3059 2.5078 - 515POPE C21022179 10.116 8.457 16.792 -0.3268 0.2423 -0.1119 - 515POPE H10122180 10.042 8.517 16.737 0.3825 -0.3935 -1.7670 - 515POPE C21122181 10.214 8.379 16.710 -0.4671 0.1193 -0.1758 - 515POPE H11R22182 10.156 8.322 16.635 0.4314 -0.6666 -0.2792 - 515POPE H11S22183 10.282 8.319 16.775 -0.0771 2.0942 1.2478 - 515POPE C21222184 10.316 8.465 16.635 0.1059 -0.3791 0.0281 - 515POPE H12R22185 10.377 8.518 16.711 0.9037 -1.2024 -0.0592 - 515POPE H12S22186 10.263 8.539 16.571 -0.2126 -0.8680 -0.2876 - 515POPE C21322187 10.408 8.388 16.540 0.4194 0.2224 -0.1811 - 515POPE H13R22188 10.497 8.452 16.521 0.4976 0.4337 0.9351 - 515POPE H13S22189 10.457 8.302 16.592 0.7618 -0.8304 -2.2727 - 515POPE C21422190 10.350 8.346 16.405 0.0150 0.2251 0.0015 - 515POPE H14R22191 10.286 8.428 16.366 0.8976 0.4917 -0.8858 - 515POPE H14S22192 10.288 8.255 16.415 1.2843 -0.4604 1.7111 - 515POPE C21522193 10.460 8.335 16.299 0.0486 0.1334 0.0328 - 515POPE H15R22194 10.523 8.426 16.286 -1.6606 1.1989 -0.7902 - 515POPE H15S22195 10.541 8.269 16.337 1.1032 1.3799 -0.0039 - 515POPE C21622196 10.403 8.280 16.168 0.2267 0.7425 -0.2901 - 515POPE H16R22197 10.404 8.390 16.148 -0.0893 0.8648 0.3977 - 515POPE H16S22198 10.354 8.204 16.232 1.3114 1.1911 1.1237 - 515POPE C21722199 10.260 8.289 16.116 0.2955 -0.0834 -0.6156 - 515POPE H17R22200 10.189 8.323 16.195 1.5494 -0.9804 0.8714 - 515POPE H17S22201 10.246 8.361 16.033 -2.4732 0.7962 0.5661 - 515POPE C21822202 10.201 8.158 16.065 -0.0331 -0.2916 0.3195 - 515POPE H18R22203 10.258 8.116 15.979 0.4245 -4.0307 2.4144 - 515POPE H18S22204 10.094 8.164 16.035 0.3305 -2.1182 -1.3779 - 515POPE H18T22205 10.207 8.085 16.149 0.1886 -0.2250 0.3520 - 515POPE C3322206 10.918 8.118 17.843 -0.2888 0.3275 -0.3714 - 515POPE H3X22207 10.843 8.038 17.822 -0.0211 0.1262 -0.5404 - 515POPE H3Y22208 10.995 8.069 17.906 0.3073 -1.3776 -2.4107 - 515POPE C3422209 11.003 8.144 17.719 -0.2036 0.2920 -0.3329 - 515POPE H4X22210 10.929 8.127 17.637 1.7593 0.1235 -2.0804 - 515POPE H4Y22211 11.092 8.080 17.703 -0.4029 0.5741 -2.5359 - 515POPE C3522212 11.035 8.292 17.696 -0.1504 0.3038 -0.1253 - 515POPE H5X22213 11.099 8.326 17.780 0.0212 -0.0259 -0.1265 - 515POPE H5Y22214 10.945 8.357 17.691 0.5678 1.2957 -0.0862 - 515POPE C3622215 11.113 8.324 17.569 -0.3820 0.2250 -0.3053 - 515POPE H6X22216 11.206 8.266 17.549 -0.1461 0.6615 -0.4712 - 515POPE H6Y22217 11.041 8.297 17.489 -0.1029 0.3726 -0.5926 - 515POPE C3722218 11.149 8.473 17.558 -0.0713 0.1458 -0.3315 - 515POPE H7X22219 11.062 8.540 17.574 -0.3249 -0.2672 0.0010 - 515POPE H7Y22220 11.213 8.491 17.648 0.1074 2.0376 -0.8453 - 515POPE C3822221 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0.2080 0.0986 -0.1647 - 540POPE C2225272 12.753 14.711 18.438 -0.2221 0.2751 -0.2194 - 540POPE H2R25273 12.785 14.607 18.456 0.4655 0.8204 1.7554 - 540POPE H2S25274 12.643 14.724 18.451 -0.2361 0.3263 -0.4241 - 540POPE C325275 12.988 15.041 18.505 0.1447 -0.1821 -0.7247 - 540POPE HX25276 13.032 15.024 18.404 -0.3125 -2.1017 -0.6041 - 540POPE HY25277 12.879 15.053 18.490 -0.3591 -3.7983 0.1329 - 540POPE O3125278 13.037 15.166 18.554 0.0749 -0.3246 -0.2945 - 540POPE C3125279 12.968 15.215 18.656 0.1628 -0.3383 -0.2226 - 540POPE O3225280 12.883 15.155 18.720 -0.2645 0.3370 -0.1429 - 540POPE C3225281 13.004 15.363 18.661 0.4733 -0.4151 -0.5867 - 540POPE H2X25282 13.074 15.386 18.577 -0.0880 2.2674 -0.3313 - 540POPE H2Y25283 13.054 15.389 18.757 0.0972 -0.8859 -0.2550 - 540POPE C2325284 12.775 14.755 18.293 0.4085 0.0036 -0.2050 - 540POPE H3R25285 12.707 14.687 18.237 -0.1593 1.1028 -0.8685 - 540POPE H3S25286 12.881 14.737 18.269 0.5218 1.3460 -0.7021 - 540POPE C2425287 12.730 14.896 18.255 0.6138 0.0678 -0.1869 - 540POPE H4R25288 12.620 14.899 18.276 1.1095 0.6121 2.4445 - 540POPE H4S25289 12.788 14.967 18.318 -0.2058 -0.2112 0.8985 - 540POPE C2525290 12.764 14.928 18.110 -0.4524 0.4169 -0.3803 - 540POPE H5R25291 12.864 14.891 18.078 0.1824 -0.5938 2.8049 - 540POPE H5S25292 12.681 14.871 18.062 -1.2259 0.3321 1.0785 - 540POPE C2625293 12.768 15.077 18.077 0.1328 0.3932 -0.3817 - 540POPE H6R25294 12.690 15.137 18.129 -0.0653 -0.0314 -0.1932 - 540POPE H6S25295 12.860 15.118 18.125 1.2806 -2.2595 -0.3294 - 540POPE C2725296 12.773 15.128 17.933 -1.0362 -0.4635 -0.7189 - 540POPE H7R25297 12.681 15.099 17.878 -1.0220 -2.1953 0.1391 - 540POPE H7S25298 12.766 15.239 17.938 -0.2012 -0.4766 0.7800 - 540POPE C2825299 12.901 15.094 17.857 -0.5686 -0.0619 -0.1178 - 540POPE H8R25300 12.986 15.125 17.921 -1.1570 -1.8249 1.5180 - 540POPE H8S25301 12.913 15.167 17.775 0.3388 -1.9963 -1.7179 - 540POPE C2925302 12.931 14.952 17.815 0.2267 0.0819 -0.0610 - 540POPE H9125303 12.931 14.874 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H15R25319 12.788 14.963 17.175 -1.0251 0.7514 -1.0082 - 540POPE H15S25320 12.666 14.834 17.128 -1.4076 0.2556 0.4110 - 540POPE C21625321 12.594 15.006 17.217 -1.3832 -0.0582 0.2005 - 540POPE H16R25322 12.617 15.089 17.287 -2.1207 -0.1552 0.5669 - 540POPE H16S25323 12.502 14.958 17.258 -0.9534 -0.5878 0.5480 - 540POPE C21725324 12.568 15.073 17.083 -0.1042 -0.3208 -0.1730 - 540POPE H17R25325 12.646 15.043 17.010 -0.1498 -0.3175 -0.2222 - 540POPE H17S25326 12.578 15.183 17.086 1.0967 -0.4383 -0.1125 - 540POPE C21825327 12.427 15.039 17.033 -0.0757 -0.3845 -0.2238 - 540POPE H18R25328 12.416 14.932 17.008 1.3995 -0.6227 0.1657 - 540POPE H18S25329 12.351 15.074 17.106 -0.3113 0.9770 -1.1219 - 540POPE H18T25330 12.392 15.097 16.945 -0.1013 1.3228 0.8894 - 540POPE C3325331 12.883 15.454 18.640 0.1848 -0.7104 -0.2349 - 540POPE H3X25332 12.818 15.442 18.729 0.7100 -1.8917 -0.0210 - 540POPE H3Y25333 12.920 15.559 18.643 0.8206 -0.9119 -1.3052 - 540POPE C3425334 12.806 15.423 18.511 0.3202 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0.0123 - 541POPE H11X25481 1.575 7.746 15.814 -0.4947 -0.8060 -1.1832 - 541POPE H11Y25482 1.624 7.817 15.654 -0.1612 0.6750 0.5056 - 541POPE C31225483 1.421 7.795 15.661 -0.8267 -0.1142 0.2898 - 541POPE H12X25484 1.426 7.692 15.619 0.1183 0.0471 0.0030 - 541POPE H12Y25485 1.410 7.881 15.592 2.6759 -0.4222 -0.6900 - 541POPE C31325486 1.294 7.795 15.746 -0.7305 0.2268 0.4383 - 541POPE H13X25487 1.305 7.725 15.831 -1.3143 1.9240 1.9212 - 541POPE H13Y25488 1.288 7.902 15.777 1.1060 0.4667 -0.0092 - 541POPE C31425489 1.179 7.752 15.654 -0.1624 -0.3841 0.0199 - 541POPE H14X25490 1.082 7.790 15.691 -0.6123 -2.1755 0.7013 - 541POPE H14Y25491 1.191 7.805 15.557 0.4346 1.6177 1.1792 - 541POPE C31525492 1.181 7.601 15.631 0.0938 -0.3970 0.0797 - 541POPE H15X25493 1.272 7.556 15.585 -1.3143 -2.7956 -0.4092 - 541POPE H15Y25494 1.164 7.558 15.732 -1.7173 -2.2717 -1.0133 - 541POPE C31625495 1.073 7.552 15.535 0.1617 0.2469 -0.3259 - 541POPE H16X25496 0.981 7.610 15.557 0.3340 0.5547 -0.4167 - 541POPE 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12.360 15.141 19.095 -0.0011 0.2467 0.5657 - 542POPE C125514 12.279 14.881 18.870 0.0810 -0.3043 0.5588 - 542POPE HA25515 12.205 14.960 18.845 0.5582 -1.2051 -3.6520 - 542POPE HB25516 12.228 14.792 18.913 2.8690 0.0654 4.7636 - 542POPE C225517 12.338 14.840 18.734 0.0117 0.9443 0.1671 - 542POPE HS25518 12.394 14.745 18.744 0.4980 1.4233 1.9746 - 542POPE O2125519 12.435 14.936 18.693 -0.2971 1.0009 -0.4730 - 542POPE C2125520 12.400 15.064 18.678 -0.3276 1.0659 0.1867 - 542POPE O2225521 12.288 15.110 18.699 -0.5409 0.6305 0.0204 - 542POPE C2225522 12.511 15.141 18.610 -0.3952 0.4773 -0.5819 - 542POPE H2R25523 12.606 15.108 18.657 0.4286 0.9622 -1.8902 - 542POPE H2S25524 12.498 15.249 18.633 -0.6578 0.4652 -0.6655 - 542POPE C325525 12.228 14.822 18.628 0.0920 0.1321 0.2228 - 542POPE HX25526 12.157 14.906 18.616 -0.0399 -0.0989 -0.6238 - 542POPE HY25527 12.157 14.739 18.651 0.0113 0.1261 -0.0413 - 542POPE O3125528 12.292 14.811 18.500 -0.4958 -0.2058 -0.0359 - 542POPE C3125529 12.262 14.702 18.429 -0.2554 0.1162 -0.6252 - 542POPE O3225530 12.171 14.623 18.450 0.0394 -0.2034 -0.5210 - 542POPE C3225531 12.343 14.707 18.300 0.3143 -0.1253 -0.2613 - 542POPE H2X25532 12.331 14.609 18.250 3.8367 -2.7440 3.9907 - 542POPE H2Y25533 12.451 14.703 18.324 0.6260 0.7011 -1.5063 - 542POPE C2325534 12.514 15.109 18.460 -0.2040 -0.6943 -0.3110 - 542POPE H3R25535 12.598 15.171 18.422 0.4162 -0.2396 1.7429 - 542POPE H3S25536 12.543 15.003 18.440 1.0791 -0.4282 0.1340 - 542POPE C2425537 12.391 15.150 18.380 -0.1052 -0.3509 -0.3135 - 542POPE H4R25538 12.302 15.090 18.406 -1.2930 1.4480 -0.1921 - 542POPE H4S25539 12.351 15.248 18.415 -0.7779 -0.1339 -1.6982 - 542POPE C2525540 12.416 15.163 18.229 -0.1226 -0.0178 -0.2830 - 542POPE H5R25541 12.457 15.066 18.197 -0.8085 0.4196 -2.4546 - 542POPE H5S25542 12.495 15.239 18.213 -0.0184 0.0252 0.4335 - 542POPE C2625543 12.299 15.205 18.140 -0.2099 0.0506 -0.1651 - 542POPE H6R25544 12.212 15.139 18.161 -1.1407 1.6035 0.8042 - 542POPE H6S25545 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-2.0669 -0.6382 - 545POPE O3125903 11.894 0.810 19.018 0.1434 0.0446 -0.0116 - 545POPE C3125904 11.796 0.739 18.961 0.4392 -0.3783 0.0048 - 545POPE O3225905 11.704 0.681 19.016 0.2225 0.0513 0.1193 - 545POPE C3225906 11.799 0.754 18.809 0.3324 0.3311 0.0859 - 545POPE H2X25907 11.906 0.751 18.778 -0.4449 0.2261 -2.5649 - 545POPE H2Y25908 11.763 0.659 18.766 1.6473 0.2049 -0.7503 - 545POPE C2325909 11.846 1.362 18.845 0.1351 -0.2686 -0.0863 - 545POPE H3R25910 11.953 1.369 18.816 0.1164 1.8399 0.3043 - 545POPE H3S25911 11.834 1.447 18.916 -1.7843 0.6099 -1.4507 - 545POPE C2425912 11.777 1.403 18.714 0.3101 0.5226 0.0902 - 545POPE H4R25913 11.849 1.461 18.653 -0.0363 1.5501 0.6434 - 545POPE H4S25914 11.749 1.318 18.648 -0.4465 -1.1565 2.5511 - 545POPE C2525915 11.656 1.492 18.741 -0.3701 -0.1847 -0.6222 - 545POPE H5R25916 11.696 1.576 18.800 -2.8910 -0.4533 1.5075 - 545POPE H5S25917 11.571 1.446 18.797 -0.5498 -0.8893 -1.4652 - 545POPE C2625918 11.590 1.558 18.619 -0.0882 0.5651 -0.3598 - 545POPE H6R25919 11.544 1.478 18.558 0.3881 0.4492 -0.5785 - 545POPE H6S25920 11.675 1.598 18.560 0.3542 1.0683 0.6133 - 545POPE C2725921 11.480 1.660 18.648 -0.7184 -0.2893 0.2796 - 545POPE H7R25922 11.498 1.723 18.738 -0.7911 1.1612 -0.7287 - 545POPE H7S25923 11.387 1.609 18.682 0.3564 -1.3201 1.6720 - 545POPE C2825924 11.454 1.756 18.532 0.0370 -0.1507 0.2194 - 545POPE H8R25925 11.382 1.829 18.575 0.8840 -0.3302 1.9512 - 545POPE H8S25926 11.390 1.700 18.461 -1.8085 1.8169 0.3182 - 545POPE C2925927 11.572 1.815 18.461 0.2206 -0.1640 0.5043 - 545POPE H9125928 11.647 1.743 18.424 -0.0240 0.6941 -1.6270 - 545POPE C21025929 11.602 1.942 18.432 -0.3023 -0.2100 -0.2221 - 545POPE H10125930 11.690 1.968 18.372 -0.1266 -0.0909 0.0746 - 545POPE C21125931 11.520 2.061 18.475 -0.5446 -0.4714 0.0248 - 545POPE H11R25932 11.450 2.030 18.555 -2.1336 0.0901 -1.1368 - 545POPE H11S25933 11.581 2.136 18.530 -0.6235 0.4622 -1.1647 - 545POPE C21225934 11.455 2.142 18.362 -0.6976 -0.1841 0.3095 - 545POPE H12R25935 11.406 2.235 18.397 1.2067 1.0863 -0.3442 - 545POPE H12S25936 11.533 2.171 18.288 -1.5786 0.0386 -0.5245 - 545POPE C21325937 11.348 2.063 18.287 -0.4508 -0.1908 -0.0470 - 545POPE H13R25938 11.263 2.052 18.359 -0.4183 2.8714 0.4482 - 545POPE H13S25939 11.388 1.963 18.260 -1.8890 -1.2887 1.8784 - 545POPE C21425940 11.298 2.136 18.163 0.2026 -0.0017 -0.1945 - 545POPE H14R25941 11.383 2.158 18.095 3.0909 0.8845 3.6900 - 545POPE H14S25942 11.231 2.063 18.112 1.0471 1.3257 -3.1957 - 545POPE C21525943 11.215 2.261 18.190 -0.0850 -0.1704 -0.3099 - 545POPE H15R25944 11.297 2.334 18.210 0.0905 0.1720 -2.2107 - 545POPE H15S25945 11.151 2.251 18.280 -0.0508 0.3188 -0.2227 - 545POPE C21625946 11.141 2.316 18.067 -0.5383 0.0165 0.0400 - 545POPE H16R25947 11.070 2.239 18.030 -1.2556 0.4342 0.5438 - 545POPE H16S25948 11.070 2.397 18.096 1.7213 1.8629 0.4337 - 545POPE C21725949 11.229 2.366 17.952 -0.1354 0.1504 0.4148 - 545POPE H17R25950 11.287 2.454 17.987 -0.3707 0.7614 -0.7795 - 545POPE H17S25951 11.311 2.297 17.921 -0.5181 -0.0041 -0.2483 - 545POPE C21825952 11.145 2.415 17.835 -0.3156 -0.3874 0.3017 - 545POPE H18R25953 11.214 2.468 17.767 1.2034 -1.0795 1.3100 - 545POPE H18S25954 11.100 2.323 17.793 0.2416 -0.8022 0.6183 - 545POPE H18T25955 11.066 2.486 17.870 0.1466 0.0147 0.5376 - 545POPE C3325956 11.735 0.879 18.749 0.5136 0.3496 -0.0761 - 545POPE H3X25957 11.791 0.963 18.796 -1.7755 0.9949 1.5038 - 545POPE H3Y25958 11.630 0.903 18.778 0.5619 1.0121 -0.4418 - 545POPE C3425959 11.756 0.897 18.599 -0.5552 -0.5923 -0.3360 - 545POPE H4X25960 11.669 0.828 18.596 -0.5307 -0.5784 -1.4494 - 545POPE H4Y25961 11.861 0.889 18.636 -0.5653 -0.7536 -0.3434 - 545POPE C3525962 11.808 0.805 18.488 0.3789 -0.2550 -0.1763 - 545POPE H5X25963 11.829 0.704 18.529 -1.1489 -0.7620 -0.6417 - 545POPE H5Y25964 11.906 0.839 18.448 0.0249 -2.0322 -2.5440 - 545POPE C3625965 11.711 0.798 18.370 -0.2061 -0.0948 0.3040 - 545POPE H6X25966 11.651 0.705 18.381 0.7744 -0.4962 2.3984 - 545POPE H6Y25967 11.638 0.880 18.380 -1.0187 -0.8639 0.7212 - 545POPE C3725968 11.775 0.797 18.231 -0.2682 -0.2337 0.2586 - 545POPE H7X25969 11.831 0.891 18.211 0.0733 -0.6160 -0.5613 - 545POPE H7Y25970 11.857 0.721 18.230 -0.0446 0.0401 -1.3105 - 545POPE C3825971 11.671 0.765 18.124 0.1719 -0.0102 -0.2294 - 545POPE H8X25972 11.730 0.758 18.030 -2.2906 -0.9558 -1.7371 - 545POPE H8Y25973 11.604 0.852 18.109 -0.9709 -0.8669 -0.1657 - 545POPE C3925974 11.591 0.635 18.142 -0.6831 0.5546 0.0466 - 545POPE H9X25975 11.502 0.649 18.207 1.5158 3.2197 2.5123 - 545POPE H9Y25976 11.653 0.563 18.199 -0.0062 -0.1400 -1.5605 - 545POPE C31025977 11.543 0.574 18.011 -0.0044 0.0612 0.0526 - 545POPE H10X25978 11.482 0.483 18.031 -0.7272 0.1202 -1.8199 - 545POPE H10Y25979 11.626 0.542 17.944 -1.3914 0.2080 -1.7624 - 545POPE C31125980 11.439 0.662 17.940 0.3165 0.2414 -0.2108 - 545POPE H11X25981 11.347 0.652 18.001 0.8893 0.6053 0.7090 - 545POPE H11Y25982 11.459 0.771 17.932 -1.5700 0.5911 -0.1541 - 545POPE C31225983 11.424 0.615 17.795 -0.0716 -0.3650 0.0122 - 545POPE H12X25984 11.331 0.664 17.760 0.2406 0.4741 0.3382 - 545POPE H12Y25985 11.415 0.505 17.786 1.6884 -0.5033 -0.1772 - 545POPE C31325986 11.545 0.659 17.712 -0.0021 -0.6587 -0.0320 - 545POPE H13X25987 11.633 0.592 17.720 2.0511 2.2932 2.0834 - 545POPE H13Y25988 11.571 0.761 17.745 -0.9335 -0.5671 0.4114 - 545POPE C31425989 11.509 0.669 17.563 0.0301 -0.1009 -0.0116 - 545POPE H14X25990 11.410 0.720 17.567 0.9453 1.5226 1.7366 - 545POPE H14Y25991 11.491 0.564 17.529 -1.0944 0.6375 -1.6936 - 545POPE C31525992 11.599 0.748 17.469 0.0484 0.1732 0.2315 - 545POPE H15X25993 11.667 0.672 17.426 -0.1221 0.2535 -0.1770 - 545POPE H15Y25994 11.553 0.785 17.375 1.9464 -2.3824 -1.7190 - 545POPE C31625995 11.676 0.862 17.536 0.6455 0.2844 -0.6294 - 545POPE H16X25996 11.758 0.831 17.603 -1.4859 0.1199 1.9010 - 545POPE H16Y25997 11.605 0.921 17.598 0.8608 0.5392 -0.6336 - 545POPE H16Z25998 11.720 0.932 17.462 -0.2455 0.6737 -0.7852 - 546POPE N25999 10.948 10.796 18.994 -0.0726 0.2268 0.3596 - 546POPE HN126000 10.877 10.788 18.919 -0.1724 -1.3146 0.6155 - 546POPE HN226001 11.029 10.851 18.959 1.3311 -1.2765 1.2127 - 546POPE HN326002 10.909 10.846 19.076 -1.4649 -3.2879 1.8775 - 546POPE C1226003 11.007 10.662 19.032 -0.2422 0.3007 0.8484 - 546POPE H12A26004 11.069 10.667 19.124 0.3546 -1.4230 0.5525 - 546POPE H12B26005 10.924 10.593 19.058 0.1871 -0.9305 -1.0375 - 546POPE C1126006 11.090 10.604 18.918 -0.2136 0.4627 0.7701 - 546POPE H11A26007 11.033 10.613 18.822 2.0633 1.3276 -0.5067 - 546POPE H11B26008 11.107 10.495 18.936 1.0677 0.3221 -1.1883 - 546POPE P26009 11.350 10.595 18.882 -0.0337 0.1799 0.1001 - 546POPE O1326010 11.379 10.518 19.005 -0.5047 -0.4214 -0.1701 - 546POPE O1426011 11.447 10.694 18.830 -0.2546 0.1063 -0.4581 - 546POPE O1126012 11.333 10.483 18.769 0.0614 0.0249 0.2440 - 546POPE O1226013 11.211 10.675 18.894 -0.1505 0.0222 -0.2269 - 546POPE C126014 11.284 10.529 18.643 0.4500 0.2846 0.1754 - 546POPE HA26015 11.176 10.509 18.630 0.2980 1.0113 0.3783 - 546POPE HB26016 11.307 10.637 18.630 1.1494 -0.1497 -2.1558 - 546POPE C226017 11.365 10.463 18.530 0.3097 0.0975 0.1745 - 546POPE HS26018 11.468 10.453 18.572 0.7933 0.9794 -0.8169 - 546POPE O2126019 11.378 10.539 18.411 0.1142 0.0514 0.1376 - 546POPE C2126020 11.268 10.585 18.350 -0.1883 -0.1009 0.5842 - 546POPE O2226021 11.160 10.534 18.373 -0.1252 -0.3010 0.4437 - 546POPE C2226022 11.296 10.685 18.239 0.2014 -0.9573 -0.0992 - 546POPE H2R26023 11.397 10.666 18.196 1.1509 1.0080 1.2542 - 546POPE H2S26024 11.299 10.786 18.284 -0.2696 -0.6276 -0.7987 - 546POPE C326025 11.321 10.317 18.506 0.3300 0.0298 0.5669 - 546POPE HX26026 11.225 10.315 18.451 1.8388 0.1274 -2.0486 - 546POPE HY26027 11.287 10.270 18.601 -1.6958 1.3926 0.5286 - 546POPE O3126028 11.417 10.233 18.443 0.0581 0.3487 -0.2807 - 546POPE C3126029 11.431 10.248 18.311 0.2921 0.6118 -0.2283 - 546POPE O3226030 11.359 10.315 18.239 0.1967 0.1644 -0.5484 - 546POPE C3226031 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2.616 17.326 0.0999 -0.0153 0.4604 - 549POPE O1326385 4.313 2.635 17.331 0.0649 -0.0998 -0.2675 - 549POPE O1426386 4.510 2.477 17.318 -0.8924 -0.3624 0.3123 - 549POPE O1126387 4.524 2.692 17.201 -0.4899 0.1092 0.2318 - 549POPE O1226388 4.523 2.703 17.444 0.3538 0.3031 0.1000 - 549POPE C126389 4.509 2.676 17.060 -0.1439 -0.4327 0.2564 - 549POPE HA26390 4.479 2.772 17.015 0.5462 0.1375 1.0175 - 549POPE HB26391 4.424 2.605 17.048 0.1299 -1.2200 2.8212 - 549POPE C226392 4.632 2.615 16.992 -0.0051 -0.0985 0.2146 - 549POPE HS26393 4.697 2.701 16.967 1.4955 -0.8226 1.6313 - 549POPE O2126394 4.607 2.528 16.880 0.1506 -0.1430 0.2094 - 549POPE C2126395 4.547 2.584 16.775 0.8730 -0.0316 -0.1439 - 549POPE O2226396 4.507 2.699 16.767 0.4626 -0.1610 0.0720 - 549POPE C2226397 4.539 2.483 16.661 -0.1785 -0.2535 0.1389 - 549POPE H2R26398 4.434 2.497 16.628 -0.2915 0.3714 0.7511 - 549POPE H2S26399 4.536 2.378 16.698 -1.8540 0.2625 1.4549 - 549POPE C326400 4.714 2.525 17.086 -0.2244 0.0566 0.5528 - 549POPE HX26401 4.643 2.450 17.127 1.2960 -2.9126 -2.2051 - 549POPE HY26402 4.752 2.584 17.172 0.8559 2.1811 -1.3617 - 549POPE O3126403 4.825 2.449 17.038 -0.1249 0.3379 0.3389 - 549POPE C3126404 4.930 2.519 16.994 -0.0445 -0.0728 -0.1361 - 549POPE O3226405 4.948 2.639 17.000 0.1514 -0.1085 -0.0253 - 549POPE C3226406 5.030 2.419 16.937 0.1131 -0.1100 0.2029 - 549POPE H2X26407 5.043 2.347 17.021 0.8310 0.0775 0.2651 - 549POPE H2Y26408 4.977 2.371 16.852 -2.2560 0.3438 1.4219 - 549POPE C2326409 4.636 2.490 16.542 -0.3596 0.1470 0.0107 - 549POPE H3R26410 4.621 2.388 16.501 1.7945 -0.0939 -0.1954 - 549POPE H3S26411 4.619 2.572 16.469 -1.5702 1.4027 1.6900 - 549POPE C2426412 4.774 2.467 16.605 -0.2460 0.1354 -0.2485 - 549POPE H4R26413 4.804 2.567 16.644 -1.7553 0.3891 0.2999 - 549POPE H4S26414 4.766 2.413 16.701 -0.7450 1.3100 0.3778 - 549POPE C2526415 4.880 2.390 16.526 -0.0280 -0.1369 0.3218 - 549POPE H5R26416 4.972 2.366 16.585 0.5826 1.9272 0.2034 - 549POPE H5S26417 4.830 2.304 16.477 3.2240 -0.0578 -3.1478 - 549POPE C2626418 4.941 2.479 16.418 0.2869 -0.0997 0.5120 - 549POPE H6R26419 4.850 2.507 16.359 0.6004 0.2489 0.2067 - 549POPE H6S26420 4.970 2.573 16.470 0.8118 0.3374 -0.5559 - 549POPE C2726421 5.070 2.441 16.346 -0.1857 0.1176 -0.4498 - 549POPE H7R26422 5.097 2.532 16.287 -0.6306 -0.5433 -1.6710 - 549POPE H7S26423 5.161 2.413 16.404 -1.7594 0.3568 2.1103 - 549POPE C2826424 5.052 2.309 16.272 0.1870 -0.2596 0.1253 - 549POPE H8R26425 5.152 2.263 16.260 1.5261 2.6318 0.3300 - 549POPE H8S26426 4.993 2.249 16.345 -0.4203 0.5868 0.3286 - 549POPE C2926427 4.976 2.305 16.143 -0.1246 -0.0587 0.2923 - 549POPE H9126428 4.924 2.215 16.106 -0.4600 0.8305 -1.3985 - 549POPE C21026429 4.963 2.415 16.068 0.1549 -0.2969 -0.0971 - 549POPE H10126430 5.008 2.511 16.096 -2.8089 0.6091 1.5720 - 549POPE C21126431 4.871 2.411 15.949 -0.4608 -0.5849 0.3792 - 549POPE H11R26432 4.815 2.506 15.945 -0.3451 -0.5612 -0.7841 - 549POPE H11S26433 4.793 2.332 15.948 -1.7904 0.7548 -2.0951 - 549POPE C21226434 4.961 2.394 15.826 -0.7838 0.0080 0.0680 - 549POPE H12R26435 5.010 2.295 15.839 -1.1916 -0.4495 -1.7390 - 549POPE H12S26436 5.045 2.466 15.820 -1.0681 0.0912 -2.9777 - 549POPE C21326437 4.883 2.417 15.696 0.7402 0.1709 -0.8104 - 549POPE H13R26438 4.777 2.390 15.714 1.0281 0.1875 0.8956 - 549POPE H13S26439 4.917 2.344 15.619 2.6213 0.2232 -0.0463 - 549POPE C21426440 4.887 2.559 15.640 0.2020 0.3907 -0.2910 - 549POPE H14R26441 4.881 2.642 15.714 0.1846 0.1301 0.0006 - 549POPE H14S26442 4.991 2.565 15.602 0.6195 -1.5937 0.5329 - 549POPE C21526443 4.791 2.584 15.524 -0.0419 -0.0972 -0.1864 - 549POPE H15R26444 4.696 2.606 15.577 0.3787 -0.6731 0.8068 - 549POPE H15S26445 4.777 2.493 15.462 0.4947 -1.3298 1.4962 - 549POPE C21626446 4.825 2.709 15.442 0.2108 -0.0906 -0.0724 - 549POPE H16R26447 4.929 2.691 15.407 0.4051 -0.9947 0.9495 - 549POPE H16S26448 4.818 2.795 15.512 -0.3519 -0.6385 0.5473 - 549POPE C21726449 4.754 2.741 15.311 -0.3763 -0.0524 0.2588 - 549POPE H17R26450 4.787 2.839 15.270 -1.4407 -0.0037 -0.4992 - 549POPE H17S26451 4.652 2.767 15.347 -0.4665 0.7274 -0.5700 - 549POPE C21826452 4.750 2.633 15.203 -1.0100 -0.0372 0.2527 - 549POPE H18R26453 4.853 2.628 15.161 -1.7876 -1.8546 -1.4565 - 549POPE H18S26454 4.690 2.654 15.112 0.4254 0.6129 -0.5521 - 549POPE H18T26455 4.733 2.529 15.239 0.0166 -0.5640 -0.7687 - 549POPE C3326456 5.159 2.482 16.886 -0.1036 -0.3336 -0.5959 - 549POPE H3X26457 5.226 2.396 16.865 0.7111 0.3655 -0.8756 - 549POPE H3Y26458 5.210 2.548 16.959 -0.5447 0.2766 -0.8524 - 549POPE C3426459 5.147 2.576 16.766 -0.4332 0.1149 -0.2170 - 549POPE H4X26460 5.129 2.512 16.678 2.4357 1.5177 -1.8223 - 549POPE H4Y26461 5.061 2.646 16.781 -0.2391 0.7664 -2.1557 - 549POPE C3526462 5.273 2.658 16.738 -0.1619 -0.2646 -0.1137 - 549POPE H5X26463 5.259 2.728 16.653 0.2247 1.6215 1.3508 - 549POPE H5Y26464 5.291 2.723 16.827 0.6573 -0.1315 -0.3844 - 549POPE C3626465 5.400 2.580 16.701 -0.0570 -0.0513 -0.1968 - 549POPE H6X26466 5.433 2.525 16.792 -0.3107 -0.3279 -0.2756 - 549POPE H6Y26467 5.492 2.634 16.671 -0.0173 0.6489 1.1363 - 549POPE C3726468 5.382 2.469 16.598 0.8400 -0.4831 0.0894 - 549POPE H7X26469 5.309 2.391 16.628 -2.0768 2.3489 0.4249 - 549POPE H7Y26470 5.340 2.502 16.501 -0.6469 -1.1275 0.5230 - 549POPE C3826471 5.515 2.400 16.567 0.9339 -0.4743 0.4723 - 549POPE H8X26472 5.546 2.339 16.655 0.5450 0.0258 0.9451 - 549POPE H8Y26473 5.584 2.486 16.561 -0.1029 0.4043 1.0931 - 549POPE C3926474 5.522 2.315 16.440 0.2554 -0.1552 0.2268 - 549POPE H9X26475 5.424 2.271 16.411 -0.0080 -0.9180 2.2805 - 549POPE H9Y26476 5.590 2.228 16.449 -1.2614 -1.2159 1.4098 - 549POPE C31026477 5.558 2.390 16.312 0.2112 0.4416 0.5491 - 549POPE H10X26478 5.578 2.312 16.235 0.1015 0.3939 0.5783 - 549POPE H10Y26479 5.664 2.423 16.321 0.1522 0.6810 0.3697 - 549POPE C31126480 5.469 2.505 16.265 -0.0550 0.0036 -0.0107 - 549POPE H11X26481 5.368 2.459 16.265 -0.1319 0.1632 -1.0272 - 549POPE H11Y26482 5.469 2.588 16.339 0.7099 0.0770 -0.0954 - 549POPE C31226483 5.514 2.554 16.127 0.2939 -0.0033 0.0933 - 549POPE H12X26484 5.624 2.566 16.134 0.4538 -1.0991 -0.4057 - 549POPE H12Y26485 5.496 2.463 16.064 1.0886 -0.6498 0.8125 - 549POPE C31326486 5.439 2.671 16.063 0.1041 0.0047 0.3247 - 549POPE H13X26487 5.490 2.692 15.966 0.2949 -0.6803 0.2826 - 549POPE H13Y26488 5.447 2.763 16.125 -0.6978 1.3459 -1.5427 - 549POPE C31426489 5.290 2.652 16.034 0.2890 -0.5583 -0.2565 - 549POPE H14X26490 5.241 2.675 16.131 -0.3938 -1.5662 -0.3663 - 549POPE H14Y26491 5.282 2.543 16.014 -1.0956 -0.1479 -1.9008 - 549POPE C31526492 5.229 2.738 15.924 0.2760 -0.2454 -0.0101 - 549POPE H15X26493 5.120 2.721 15.912 0.3609 -0.3088 -0.7333 - 549POPE H15Y26494 5.269 2.713 15.823 0.1557 -0.5413 0.0222 - 549POPE C31626495 5.255 2.887 15.949 0.4190 -0.3473 0.4390 - 549POPE H16X26496 5.222 2.946 15.861 -2.6057 0.3254 2.0384 - 549POPE H16Y26497 5.362 2.906 15.975 0.6399 0.7608 -1.2858 - 549POPE H16Z26498 5.187 2.917 16.031 0.3599 0.8147 -0.0215 - 550POPE N26499 1.260 12.096 17.907 0.0135 0.1114 0.0011 - 550POPE HN126500 1.213 12.019 17.959 0.7471 -0.8901 -0.8250 - 550POPE HN226501 1.235 12.187 17.950 -0.0398 -0.7365 1.7829 - 550POPE HN326502 1.362 12.076 17.913 -0.1011 -0.4587 0.0927 - 550POPE C1226503 1.226 12.096 17.760 0.2663 -0.0130 -0.0687 - 550POPE H12A26504 1.191 11.991 17.746 -1.4620 0.7750 -1.6681 - 550POPE H12B26505 1.141 12.167 17.751 -0.2716 -0.4456 1.4410 - 550POPE C1126506 1.342 12.129 17.666 0.2434 -0.2722 -0.1862 - 550POPE H11A26507 1.378 12.234 17.675 -0.0269 -0.2692 0.7664 - 550POPE H11B26508 1.303 12.128 17.562 0.3106 -0.9107 -0.1997 - 550POPE P26509 1.584 12.078 17.753 0.2744 -0.1620 -0.6056 - 550POPE O1326510 1.543 12.087 17.895 0.5587 -0.4144 -0.5143 - 550POPE O1426511 1.691 11.982 17.718 0.0989 -0.4209 -0.4388 - 550POPE O1126512 1.610 12.225 17.695 -0.2911 0.0759 -0.2522 - 550POPE O1226513 1.450 12.036 17.677 0.1458 -0.4007 -0.2629 - 550POPE C126514 1.659 12.252 17.564 -0.1650 0.1755 -0.1812 - 550POPE HA26515 1.719 12.170 17.520 0.8349 0.5114 0.5402 - 550POPE HB26516 1.725 12.341 17.578 -2.0628 1.6624 -0.7463 - 550POPE C226517 1.559 12.298 17.457 -0.7504 -0.3927 0.1325 - 550POPE HS26518 1.466 12.236 17.453 -0.5819 -0.7178 1.2492 - 550POPE O2126519 1.623 12.306 17.330 -0.1928 -0.2657 0.4132 - 550POPE C2126520 1.654 12.192 17.269 -0.0054 -0.0267 0.0554 - 550POPE O2226521 1.626 12.082 17.314 0.5436 -0.2476 -0.1537 - 550POPE C2226522 1.733 12.219 17.142 -0.0035 -0.2693 0.0069 - 550POPE H2R26523 1.832 12.261 17.171 0.2068 -0.1993 -0.7994 - 550POPE H2S26524 1.686 12.296 17.077 1.3872 0.2511 -0.4106 - 550POPE C326525 1.512 12.436 17.507 0.0702 0.0598 -0.3362 - 550POPE HX26526 1.602 12.497 17.528 0.2399 -0.3284 0.0567 - 550POPE HY26527 1.452 12.425 17.600 -1.8188 3.1484 -1.1787 - 550POPE O3126528 1.434 12.497 17.404 0.1969 -0.0077 -0.4817 - 550POPE C3126529 1.306 12.461 17.401 0.0718 0.3937 0.1460 - 550POPE O3226530 1.250 12.383 17.477 -0.5605 0.3510 -0.3570 - 550POPE C3226531 1.221 12.555 17.317 -0.4096 0.2232 0.4459 - 550POPE H2X26532 1.281 12.619 17.248 -0.6987 0.4132 0.3603 - 550POPE H2Y26533 1.182 12.626 17.393 0.1552 1.2570 -0.2399 - 550POPE C2326534 1.759 12.095 17.055 -0.0091 -0.2323 -0.0478 - 550POPE H3R26535 1.763 12.003 17.117 -0.0229 0.3036 0.7561 - 550POPE H3S26536 1.685 12.088 16.972 -0.5119 -1.7892 0.5287 - 550POPE C2426537 1.894 12.109 16.985 0.1378 -0.4130 0.2052 - 550POPE H4R26538 1.977 12.113 17.059 0.8963 -0.7016 -0.6155 - 550POPE H4S26539 1.912 12.030 16.909 -1.6105 -0.6552 0.0496 - 550POPE C2526540 1.905 12.234 16.897 0.5061 -0.7276 -0.1982 - 550POPE H5R26541 1.880 12.330 16.948 -0.8902 -1.2001 -0.0080 - 550POPE H5S26542 2.014 12.237 16.874 0.7473 1.0897 1.1585 - 550POPE C2626543 1.826 12.224 16.766 0.0167 -0.0558 0.0397 - 550POPE H6R26544 1.718 12.224 16.792 0.0263 0.9915 0.0785 - 550POPE H6S26545 1.860 12.126 16.726 -2.3293 -0.3842 -1.1326 - 550POPE C2726546 1.862 12.339 16.673 -0.3617 0.4180 0.4745 - 550POPE H7R26547 1.840 12.434 16.726 0.6385 0.4498 0.8478 - 550POPE H7S26548 1.972 12.337 16.655 -0.0535 -0.2866 2.4744 - 550POPE C2826549 1.781 12.333 16.544 -0.5840 -0.0543 0.6456 - 550POPE H8R26550 1.675 12.318 16.575 -0.5544 -0.9753 0.2873 - 550POPE H8S26551 1.785 12.429 16.487 -1.7743 0.0911 0.8017 - 550POPE C2926552 1.828 12.217 16.462 -0.8086 0.5513 -0.3539 - 550POPE H9126553 1.769 12.127 16.484 1.0005 -0.8291 -1.0781 - 550POPE C21026554 1.926 12.211 16.370 -0.6846 -0.0168 -0.1860 - 550POPE H10126555 1.947 12.115 16.322 -0.2220 0.2272 -0.4682 - 550POPE C21126556 2.018 12.326 16.341 -0.7085 0.0271 -0.1062 - 550POPE H11R26557 1.986 12.422 16.387 1.4758 1.5653 -1.7746 - 550POPE H11S26558 2.114 12.297 16.388 -0.5650 0.9726 0.1662 - 550POPE C21226559 2.044 12.362 16.195 0.3489 0.3989 0.1631 - 550POPE H12R26560 2.086 12.270 16.150 0.7704 -0.2845 1.9570 - 550POPE H12S26561 2.120 12.444 16.194 2.0510 -1.1760 1.9430 - 550POPE C21326562 1.918 12.407 16.120 0.3773 -0.4465 -0.3879 - 550POPE H13R26563 1.877 12.489 16.183 2.1767 -0.7637 1.2112 - 550POPE H13S26564 1.848 12.321 16.124 -0.2298 0.0036 -1.6302 - 550POPE C21426565 1.947 12.447 15.975 0.6115 -0.5389 -0.3721 - 550POPE H14R26566 1.854 12.486 15.928 0.8677 0.0071 -0.4215 - 550POPE H14S26567 2.019 12.531 15.981 0.5267 -0.3895 -1.5156 - 550POPE C21526568 2.006 12.331 15.895 -0.4337 -0.9572 -0.5369 - 550POPE H15R26569 2.109 12.310 15.931 -0.7652 -1.8329 -0.0939 - 550POPE H15S26570 1.944 12.240 15.910 1.3393 -1.9842 0.5730 - 550POPE C21626571 2.021 12.367 15.747 0.1467 0.4863 -0.1379 - 550POPE H16R26572 2.083 12.459 15.745 -0.1523 0.7054 1.1075 - 550POPE H16S26573 1.924 12.390 15.697 -1.0510 -3.0859 0.5184 - 550POPE C21726574 2.083 12.255 15.664 -0.2830 -0.0509 0.2623 - 550POPE H17R26575 2.178 12.225 15.715 1.2214 1.9204 -1.3628 - 550POPE H17S26576 2.007 12.176 15.683 -1.6563 0.8662 -1.4905 - 550POPE C21826577 2.108 12.280 15.515 0.4453 0.0857 0.3993 - 550POPE H18R26578 2.018 12.324 15.467 -1.4875 -2.5091 1.6159 - 550POPE H18S26579 2.124 12.182 15.467 -1.6966 -0.8997 1.6554 - 550POPE H18T26580 2.197 12.347 15.511 1.8635 -1.7904 0.5010 - 550POPE C3326581 1.096 12.500 17.248 0.3465 -0.1501 -0.6468 - 550POPE H3X26582 1.031 12.450 17.323 0.5265 -1.3750 -1.2992 - 550POPE H3Y26583 1.033 12.586 17.215 2.6950 1.1743 -1.7352 - 550POPE C3426584 1.128 12.404 17.134 -0.1842 -0.4469 -0.5337 - 550POPE H4X26585 1.035 12.402 17.073 -0.2704 1.5246 -0.4677 - 550POPE H4Y26586 1.150 12.302 17.173 -1.2010 -2.3782 -4.9259 - 550POPE C3526587 1.252 12.440 17.052 0.0159 0.0269 -0.0235 - 550POPE H5X26588 1.249 12.546 17.017 -0.8924 -0.4062 -1.2095 - 550POPE H5Y26589 1.332 12.426 17.128 0.0972 -0.0820 -0.1299 - 550POPE C3626590 1.265 12.340 16.938 -0.0930 -0.2946 0.2423 - 550POPE H6X26591 1.249 12.234 16.968 0.3268 -0.6088 -0.6604 - 550POPE H6Y26592 1.181 12.361 16.869 -0.3370 -0.7395 0.4026 - 550POPE C3726593 1.394 12.347 16.856 -0.0516 -0.0824 0.3222 - 550POPE H7X26594 1.484 12.343 16.922 1.2640 -0.3524 -1.4652 - 550POPE H7Y26595 1.391 12.261 16.786 0.7256 0.8726 -0.8943 - 550POPE C3826596 1.404 12.473 16.771 -0.8087 0.0870 0.4813 - 550POPE H8X26597 1.500 12.466 16.714 -1.6574 -2.3302 -0.6212 - 550POPE H8Y26598 1.409 12.559 16.841 0.1951 -0.2541 0.8301 - 550POPE C3926599 1.297 12.480 16.662 -0.2718 0.1140 -0.0390 - 550POPE H9X26600 1.326 12.587 16.669 -0.4647 0.0853 1.3829 - 550POPE H9Y26601 1.353 12.395 16.616 0.8752 0.2311 1.1371 - 550POPE C31026602 1.291 12.522 16.515 0.3101 -0.1303 -0.1350 - 550POPE H10X26603 1.395 12.540 16.480 0.7273 -0.8258 0.7421 - 550POPE H10Y26604 1.249 12.623 16.496 -0.5532 -0.6259 -0.8794 - 550POPE C31126605 1.222 12.421 16.422 0.4000 -0.6164 0.3309 - 550POPE H11X26606 1.266 12.319 16.421 0.3333 -0.6684 1.9715 - 550POPE H11Y26607 1.120 12.412 16.465 0.9972 -0.7399 1.7366 - 550POPE C31226608 1.219 12.472 16.278 0.4104 0.0074 0.5511 - 550POPE H12X26609 1.140 12.420 16.220 0.4995 -0.7671 1.1277 - 550POPE H12Y26610 1.186 12.578 16.279 1.0626 0.2118 0.1922 - 550POPE C31326611 1.355 12.459 16.210 0.1843 0.1452 0.0679 - 550POPE H13X26612 1.357 12.526 16.122 -0.2420 0.4311 0.2824 - 550POPE H13Y26613 1.439 12.492 16.275 -0.0634 0.2679 0.3244 - 550POPE C31426614 1.392 12.318 16.162 0.2118 0.1296 0.1279 - 550POPE H14X26615 1.402 12.245 16.245 1.2365 -1.6404 -1.5484 - 550POPE H14Y26616 1.303 12.284 16.105 2.9402 -1.8055 -2.9497 - 550POPE C31526617 1.522 12.320 16.081 0.3673 0.2031 0.3869 - 550POPE H15X26618 1.597 12.354 16.156 -1.7538 0.1568 2.5502 - 550POPE H15Y26619 1.518 12.393 15.998 -0.0269 -0.2981 -0.0376 - 550POPE C31626620 1.555 12.181 16.027 0.8552 0.2120 0.6528 - 550POPE H16X26621 1.503 12.156 15.932 -1.6270 1.0911 1.7632 - 550POPE H16Y26622 1.665 12.172 16.014 0.8335 2.3935 -1.0919 - 550POPE H16Z26623 1.528 12.105 16.103 -0.0948 -1.4103 -1.3235 - 551POPE N26624 2.198 11.595 18.007 0.3550 0.2696 -0.0675 - 551POPE HN126625 2.241 11.674 18.059 1.0205 0.3207 -0.7028 - 551POPE HN226626 2.096 11.594 18.025 0.0101 0.5146 -1.9286 - 551POPE HN326627 2.237 11.502 18.032 0.6698 0.4815 0.2219 - 551POPE C1226628 2.225 11.613 17.859 0.1968 0.7592 -0.0553 - 551POPE H12A26629 2.244 11.722 17.846 3.2377 0.2613 -0.0500 - 551POPE H12B26630 2.317 11.557 17.831 -1.0272 -0.6634 -1.2077 - 551POPE C1126631 2.115 11.566 17.764 -0.3002 -0.6211 1.2135 - 551POPE H11A26632 2.138 11.619 17.670 -1.3709 -0.6699 0.9202 - 551POPE H11B26633 2.117 11.457 17.742 -0.1648 -0.3392 -0.1775 - 551POPE P26634 1.889 11.515 17.882 -0.1118 -0.0352 0.3070 - 551POPE O1326635 1.771 11.594 17.926 0.3612 0.9846 -0.2324 - 551POPE O1426636 1.959 11.430 17.980 -0.2140 -0.1992 0.2335 - 551POPE O1126637 1.842 11.413 17.768 -0.0667 0.4009 -0.0996 - 551POPE O1226638 1.990 11.617 17.811 -0.1339 0.2609 0.6945 - 551POPE C126639 1.770 11.456 17.652 -0.1215 -0.3407 -0.3341 - 551POPE HA26640 1.663 11.425 17.652 0.4444 -2.4107 3.8279 - 551POPE HB26641 1.772 11.564 17.625 2.0833 0.1721 1.7857 - 551POPE C226642 1.836 11.405 17.524 0.0556 0.2141 -0.4728 - 551POPE HS26643 1.863 11.299 17.544 0.2555 0.3700 0.0402 - 551POPE O2126644 1.946 11.495 17.504 0.1903 0.2541 0.4468 - 551POPE C2126645 2.038 11.449 17.419 -0.0600 -0.1227 0.3819 - 551POPE O2226646 2.045 11.337 17.372 -0.7427 -0.1134 0.2272 - 551POPE C2226647 2.137 11.560 17.387 -0.4344 0.2154 0.3811 - 551POPE H2R26648 2.202 11.519 17.307 -1.7017 -0.6734 -0.1827 - 551POPE H2S26649 2.197 11.580 17.479 -1.9568 -2.5933 2.0143 - 551POPE C326650 1.750 11.407 17.397 -0.3581 -0.3381 -0.2108 - 551POPE HX26651 1.716 11.509 17.370 -0.0666 -0.5780 -1.4725 - 551POPE HY26652 1.817 11.366 17.318 0.7957 1.9562 -0.4144 - 551POPE O3126653 1.637 11.322 17.418 -0.2923 -0.4011 -0.0951 - 551POPE C3126654 1.565 11.309 17.307 -0.5399 0.0137 0.0252 - 551POPE O3226655 1.590 11.374 17.207 0.4982 0.0447 0.3051 - 551POPE C3226656 1.463 11.198 17.333 -0.3336 -0.2513 -0.2927 - 551POPE H2X26657 1.511 11.121 17.397 0.7884 0.7734 0.0988 - 551POPE H2Y26658 1.378 11.247 17.385 -1.5685 0.0487 -2.5748 - 551POPE C2326659 2.066 11.690 17.349 -0.2035 0.2930 0.2181 - 551POPE H3R26660 2.144 11.764 17.321 1.2413 0.0052 3.5254 - 551POPE H3S26661 2.010 11.724 17.438 -2.7759 0.3024 -1.3881 - 551POPE C2426662 1.974 11.654 17.231 0.0935 0.2580 -0.0143 - 551POPE H4R26663 1.879 11.609 17.265 0.6134 -0.2299 0.7970 - 551POPE H4S26664 1.952 11.752 17.183 -2.7311 0.2332 1.2587 - 551POPE C2526665 2.033 11.573 17.116 0.5079 0.7307 -0.1265 - 551POPE H5R26666 2.049 11.466 17.142 -0.3857 0.4790 -0.6239 - 551POPE H5S26667 2.135 11.605 17.087 0.2863 -0.5084 -2.2992 - 551POPE C2626668 1.955 11.565 16.985 0.1184 0.3193 0.1107 - 551POPE H6R26669 2.004 11.499 16.910 -1.5928 -2.3321 1.3178 - 551POPE H6S26670 1.854 11.523 17.007 -0.4272 1.9550 0.7148 - 551POPE C2726671 1.926 11.694 16.908 -0.2998 0.1849 0.0453 - 551POPE H7R26672 1.856 11.757 16.968 -0.7148 0.1629 -0.4278 - 551POPE H7S26673 2.025 11.742 16.908 0.0479 -0.5323 0.2383 - 551POPE C2826674 1.870 11.665 16.769 0.3817 -0.1458 -0.1724 - 551POPE H8R26675 1.776 11.605 16.776 0.1188 0.1719 -0.9510 - 551POPE H8S26676 1.951 11.618 16.710 0.9377 -0.0767 0.5381 - 551POPE C2926677 1.825 11.791 16.700 -0.1543 -0.1641 0.1230 - 551POPE H9126678 1.746 11.841 16.758 -0.1092 -0.7584 0.6894 - 551POPE C21026679 1.866 11.836 16.580 0.1689 0.9786 0.6634 - 551POPE H10126680 1.830 11.937 16.555 1.4701 1.2002 -0.2734 - 551POPE C21126681 1.969 11.772 16.492 -0.2387 0.9168 0.2366 - 551POPE H11R26682 2.007 11.846 16.420 -1.5715 1.4990 0.1272 - 551POPE H11S26683 2.055 11.749 16.559 1.1716 -1.6960 -2.4325 - 551POPE C21226684 1.921 11.637 16.438 -0.1409 0.8123 0.4019 - 551POPE H12R26685 1.897 11.563 16.517 -0.5097 0.1611 -0.3252 - 551POPE H12S26686 2.009 11.590 16.390 0.7046 1.5314 1.2376 - 551POPE C21326687 1.811 11.663 16.335 0.3363 0.1217 -0.2738 - 551POPE H13R26688 1.825 11.762 16.287 -1.6747 0.4771 -0.0981 - 551POPE H13S26689 1.714 11.677 16.386 0.9674 -3.3454 1.8949 - 551POPE C21426690 1.791 11.542 16.243 -0.0809 -0.4819 0.6069 - 551POPE H14R26691 1.884 11.518 16.187 0.7206 -2.2553 2.6852 - 551POPE H14S26692 1.758 11.453 16.301 0.7063 -0.3478 1.2629 - 551POPE C21526693 1.683 11.575 16.140 0.1533 -0.2171 0.4454 - 551POPE H15R26694 1.705 11.676 16.099 0.4661 -0.7357 -0.6620 - 551POPE H15S26695 1.582 11.574 16.186 0.2590 2.4227 0.7713 - 551POPE C21626696 1.684 11.474 16.025 -0.4494 -0.0605 0.2913 - 551POPE H16R26697 1.777 11.493 15.967 -0.7878 -0.1707 -0.2897 - 551POPE H16S26698 1.678 11.371 16.064 -0.4684 0.3791 1.4321 - 551POPE C21726699 1.567 11.492 15.927 -0.0712 -0.4265 -0.2174 - 551POPE H17R26700 1.566 11.405 15.858 -0.2521 0.5498 -1.4476 - 551POPE H17S26701 1.473 11.490 15.985 -0.7688 2.2468 -1.2391 - 551POPE C21826702 1.568 11.616 15.838 0.1201 -0.0887 0.2413 - 551POPE H18R26703 1.641 11.608 15.754 0.7262 0.6809 0.7016 - 551POPE H18S26704 1.468 11.627 15.790 -0.2999 2.1574 1.6377 - 551POPE H18T26705 1.596 11.704 15.899 0.1190 -0.4686 0.7731 - 551POPE C3326706 1.435 11.127 17.200 0.0005 -1.0905 0.0752 - 551POPE H3X26707 1.386 11.029 17.221 -4.6589 1.7605 2.7058 - 551POPE H3Y26708 1.527 11.111 17.140 -0.4367 -0.5489 -0.7158 - 551POPE C3426709 1.336 11.209 17.119 -0.0417 -0.4528 0.7869 - 551POPE H4X26710 1.384 11.307 17.100 -0.6703 -0.1467 0.7046 - 551POPE H4Y26711 1.239 11.227 17.170 -1.2464 -2.5476 -0.7385 - 551POPE C3526712 1.312 11.142 16.984 -0.5041 -0.4254 0.8454 - 551POPE H5X26713 1.412 11.137 16.935 0.1795 1.6119 2.0361 - 551POPE H5Y26714 1.270 11.040 17.002 -0.8577 -0.4534 -0.0821 - 551POPE C3626715 1.215 11.230 16.904 0.3332 -0.2950 -0.0189 - 551POPE H6X26716 1.259 11.332 16.908 -0.0381 -0.1974 1.5347 - 551POPE H6Y26717 1.126 11.245 16.969 -0.6655 -1.0928 -1.2055 - 551POPE C3726718 1.183 11.180 16.764 0.2756 0.1943 -0.1820 - 551POPE H7X26719 1.281 11.179 16.711 0.6434 1.4673 0.4637 - 551POPE H7Y26720 1.133 11.081 16.769 -1.1115 0.8674 -0.5151 - 551POPE C3826721 1.076 11.246 16.676 0.5554 0.0624 -0.6277 - 551POPE H8X26722 1.104 11.342 16.627 -0.2914 0.2712 -0.6892 - 551POPE H8Y26723 1.048 11.181 16.591 -0.3511 -0.3790 0.0125 - 551POPE C3926724 0.946 11.279 16.750 0.2378 -0.2254 -1.0789 - 551POPE H9X26725 0.960 11.381 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552POPE C2526790 12.113 2.988 18.755 0.3507 0.2549 0.1902 - 552POPE H5R26791 12.025 2.922 18.736 0.6702 -0.2275 0.3513 - 552POPE H5S26792 12.190 2.973 18.677 1.0532 -0.5905 1.0506 - 552POPE C2626793 12.061 3.132 18.751 -0.3594 0.0041 0.1460 - 552POPE H6R26794 12.004 3.156 18.843 -0.4239 -1.0476 0.3963 - 552POPE H6S26795 11.981 3.137 18.674 0.7589 0.9856 -0.9465 - 552POPE C2726796 12.164 3.235 18.704 -0.1215 -0.1531 0.3251 - 552POPE H7R26797 12.231 3.182 18.634 0.3566 -1.3806 1.7269 - 552POPE H7S26798 12.233 3.264 18.786 0.6437 1.1565 -0.7977 - 552POPE C2826799 12.104 3.362 18.643 -0.7191 -0.7632 -0.3597 - 552POPE H8R26800 12.182 3.441 18.652 -2.1440 0.3855 1.7912 - 552POPE H8S26801 12.014 3.396 18.697 -0.0098 0.0376 0.3200 - 552POPE C2926802 12.079 3.343 18.496 -0.3271 0.0568 -0.5414 - 552POPE H9126803 11.973 3.317 18.483 -0.1653 0.5982 -2.9475 - 552POPE C21026804 12.164 3.341 18.392 -0.0105 0.5203 -0.2816 - 552POPE H10126805 12.128 3.304 18.295 -1.1248 -0.2035 0.4018 - 552POPE C21126806 12.311 3.372 18.396 0.0405 0.2627 0.0284 - 552POPE H11R26807 12.367 3.279 18.418 0.5242 1.0400 2.1213 - 552POPE H11S26808 12.329 3.428 18.490 2.0886 -1.3330 0.6058 - 552POPE C21226809 12.367 3.460 18.284 0.0710 0.3521 0.1319 - 552POPE H12R26810 12.469 3.497 18.308 0.2866 1.4124 -2.3311 - 552POPE H12S26811 12.300 3.545 18.261 -0.9468 -0.8587 -1.3709 - 552POPE C21326812 12.382 3.372 18.160 -0.6488 -0.3728 0.5466 - 552POPE H13R26813 12.293 3.312 18.132 -1.0819 0.4967 0.0475 - 552POPE H13S26814 12.395 3.445 18.076 -0.7118 0.0603 0.9163 - 552POPE C21426815 12.498 3.273 18.153 -0.0038 0.4074 0.1913 - 552POPE H14R26816 12.497 3.191 18.227 -0.2343 -0.0561 -0.3301 - 552POPE H14S26817 12.496 3.226 18.053 0.2225 1.8441 -0.5053 - 552POPE C21526818 12.637 3.338 18.164 0.1556 -0.0920 1.0095 - 552POPE H15R26819 12.669 3.333 18.270 0.7987 -1.8059 0.7496 - 552POPE H15S26820 12.624 3.444 18.136 -0.8486 -1.0592 -2.2588 - 552POPE C21626821 12.746 3.266 18.083 -0.8153 0.2464 -0.6169 - 552POPE 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561POPE C21827952 12.387 9.419 16.494 0.1221 -0.2691 -0.5994 - 561POPE H18R27953 12.490 9.448 16.465 -1.2709 2.5679 -2.7934 - 561POPE H18S27954 12.346 9.509 16.546 -1.7069 -1.6737 0.4140 - 561POPE H18T27955 12.322 9.411 16.404 0.3784 -1.8824 -0.6375 - 561POPE C3327956 12.591 9.350 17.757 0.1220 -0.2597 -0.2088 - 561POPE H3X27957 12.626 9.255 17.803 0.5076 -1.6713 -3.3539 - 561POPE H3Y27958 12.652 9.438 17.787 -1.4048 0.9619 -0.7621 - 561POPE C3427959 12.578 9.332 17.605 0.1960 0.1225 -0.2755 - 561POPE H4X27960 12.502 9.254 17.582 0.0114 0.4782 -0.8393 - 561POPE H4Y27961 12.543 9.430 17.566 1.5101 1.1297 1.0555 - 561POPE C3527962 12.708 9.296 17.533 0.0040 -0.5365 -0.2851 - 561POPE H5X27963 12.740 9.199 17.579 -2.0308 -0.7407 0.7590 - 561POPE H5Y27964 12.797 9.360 17.548 -0.8462 0.5471 0.1868 - 561POPE C3627965 12.685 9.286 17.382 0.2049 -0.4562 -0.3188 - 561POPE H6X27966 12.577 9.279 17.357 0.3856 -1.4779 -0.8565 - 561POPE H6Y27967 12.727 9.193 17.338 3.2260 1.5542 -1.6271 - 561POPE 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568POPE C31128855 5.938 -0.717 17.325 0.5826 0.2727 0.1264 - 568POPE H11X28856 5.886 -0.814 17.332 1.1495 -0.1255 -1.1690 - 568POPE H11Y28857 5.893 -0.658 17.242 1.5434 2.6947 1.2855 - 568POPE C31228858 6.085 -0.748 17.297 0.4125 0.0040 -0.4503 - 568POPE H12X28859 6.142 -0.653 17.290 -2.1914 1.4178 -2.5430 - 568POPE H12Y28860 6.123 -0.813 17.379 -0.2604 -0.7297 -0.7076 - 568POPE C31328861 6.115 -0.833 17.173 0.5406 -0.2688 -0.2503 - 568POPE H13X28862 6.209 -0.890 17.187 1.5695 1.9228 1.7158 - 568POPE H13Y28863 6.036 -0.909 17.155 -0.4911 0.7023 0.1734 - 568POPE C31428864 6.130 -0.760 17.039 -1.2646 -0.3265 -0.4965 - 568POPE H14X28865 6.038 -0.706 17.009 -2.2870 -2.5221 -1.4060 - 568POPE H14Y28866 6.195 -0.673 17.059 -0.5371 -0.8922 -0.4172 - 568POPE C31528867 6.192 -0.847 16.929 0.0530 -0.0909 0.0678 - 568POPE H15X28868 6.285 -0.894 16.970 -1.9324 -3.4469 0.7924 - 568POPE H15Y28869 6.126 -0.933 16.907 -2.8209 1.8922 0.9312 - 568POPE C31628870 6.241 -0.777 16.802 0.5757 -0.5660 -0.0048 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- 569POPE C3728968 10.165 13.702 18.143 0.6632 -0.3404 -0.0200 - 569POPE H7X28969 10.267 13.677 18.105 0.4415 -0.2091 -0.7127 - 569POPE H7Y28970 10.112 13.609 18.175 0.5912 -0.5947 -0.8838 - 569POPE C3828971 10.101 13.760 18.017 0.0140 0.0635 0.4854 - 569POPE H8X28972 10.067 13.679 17.948 1.0177 -0.3842 0.5291 - 569POPE H8Y28973 10.006 13.811 18.045 1.3331 1.4696 2.3952 - 569POPE C3928974 10.182 13.865 17.942 -0.0387 -0.2310 0.0306 - 569POPE H9X28975 10.166 13.959 18.000 0.4570 0.8517 -1.5752 - 569POPE H9Y28976 10.290 13.841 17.935 -0.1599 -1.0864 1.1482 - 569POPE C31028977 10.137 13.903 17.801 -0.1408 -0.1344 0.0773 - 569POPE H10X28978 10.119 13.816 17.735 0.8118 0.5407 -1.0718 - 569POPE H10Y28979 10.225 13.960 17.766 -1.0590 0.6493 -0.9809 - 569POPE C31128980 10.030 14.013 17.795 -0.0256 -0.0395 -0.2954 - 569POPE H11X28981 9.940 13.974 17.848 0.5769 1.3006 1.7265 - 569POPE H11Y28982 10.071 14.103 17.846 0.9445 0.0750 -1.2782 - 569POPE C31228983 9.984 14.047 17.653 -0.3605 -0.0105 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4.022 0.610 17.533 -0.8882 1.5672 -0.6074 - 570POPE C229017 3.959 0.409 17.556 -0.4117 0.1172 -0.8360 - 570POPE HS29018 4.010 0.401 17.655 -1.5070 0.0181 -0.2879 - 570POPE O2129019 4.056 0.366 17.460 -0.2199 -0.1656 -0.5113 - 570POPE C2129020 4.117 0.249 17.477 0.4466 0.2909 0.2317 - 570POPE O2229021 4.107 0.180 17.578 -0.2572 0.2293 0.1307 - 570POPE C2229022 4.182 0.216 17.344 0.2288 -0.2967 0.2747 - 570POPE H2R29023 4.099 0.205 17.271 -0.2501 1.6795 0.4961 - 570POPE H2S29024 4.247 0.126 17.343 -2.2080 -2.0328 -1.7019 - 570POPE C329025 3.837 0.317 17.574 -0.2565 0.2914 1.1397 - 570POPE HX29026 3.784 0.355 17.664 -1.6719 0.6875 0.1534 - 570POPE HY29027 3.876 0.215 17.593 -3.2420 -1.0893 -0.1918 - 570POPE O3129028 3.736 0.312 17.473 0.3284 0.1010 0.5767 - 570POPE C3129029 3.759 0.227 17.372 -0.0115 0.2315 0.3708 - 570POPE O3229030 3.865 0.172 17.347 -0.4999 -0.2549 -0.5739 - 570POPE C3229031 3.628 0.199 17.301 -0.0305 -0.1444 0.5755 - 570POPE H2X29032 3.545 0.252 17.352 0.2518 0.1029 0.7722 - 570POPE H2Y29033 3.621 0.088 17.307 0.5824 -0.2437 -0.6208 - 570POPE C2329034 4.267 0.339 17.309 0.1668 -0.1888 0.5199 - 570POPE H3R29035 4.202 0.429 17.306 1.6245 0.8825 0.8687 - 570POPE H3S29036 4.333 0.366 17.394 -0.5979 1.6723 0.5166 - 570POPE C2429037 4.350 0.334 17.180 -0.1218 0.1084 0.3115 - 570POPE H4R29038 4.431 0.409 17.179 0.4167 -0.4985 -1.1581 - 570POPE H4S29039 4.398 0.234 17.176 -1.1196 -0.3596 -0.0791 - 570POPE C2529040 4.278 0.364 17.049 -0.2990 -0.1844 0.3448 - 570POPE H5R29041 4.174 0.325 17.055 0.5542 -2.7056 -1.1434 - 570POPE H5S29042 4.277 0.474 17.032 2.0705 -0.0087 1.3190 - 570POPE C2629043 4.343 0.291 16.931 0.0794 0.3211 0.2322 - 570POPE H6R29044 4.350 0.182 16.949 -0.3687 0.0236 -1.3577 - 570POPE H6S29045 4.448 0.325 16.921 0.5841 -0.8451 1.6473 - 570POPE C2729046 4.266 0.312 16.800 0.0423 -0.5591 0.1326 - 570POPE H7R29047 4.161 0.275 16.812 -0.2876 -0.0139 -1.0837 - 570POPE H7S29048 4.266 0.418 16.768 -0.0351 -0.0158 1.8756 - 570POPE C2829049 4.315 0.221 16.688 -0.1705 -0.5261 0.0047 - 570POPE H8R29050 4.298 0.117 16.725 -0.7135 -0.5792 -0.3817 - 570POPE H8S29051 4.424 0.227 16.672 -0.2227 -2.7476 -1.2960 - 570POPE C2929052 4.238 0.245 16.561 0.0769 0.1484 -0.0223 - 570POPE H9129053 4.210 0.351 16.548 -0.4279 -0.0082 -0.2096 - 570POPE C21029054 4.200 0.154 16.470 -1.1024 0.7126 -0.0915 - 570POPE H10129055 4.155 0.187 16.375 1.2670 -0.6591 -1.7248 - 570POPE C21129056 4.236 0.009 16.487 -0.1935 0.9194 -0.2362 - 570POPE H11R29057 4.152 -0.044 16.537 0.6571 -0.4040 -0.1882 - 570POPE H11S29058 4.328 -0.001 16.548 -1.3759 -0.7042 1.2945 - 570POPE C21229059 4.268 -0.065 16.357 -0.3251 0.0815 0.1945 - 570POPE H12R29060 4.240 -0.171 16.375 1.7242 -0.6661 -0.9630 - 570POPE H12S29061 4.191 -0.033 16.284 0.4571 -0.9741 -1.1053 - 570POPE C21329062 4.406 -0.050 16.292 -0.1714 -0.1227 0.4880 - 570POPE H13R29063 4.423 -0.116 16.380 0.8699 -1.3935 -0.6508 - 570POPE H13S29064 4.372 0.054 16.278 -0.2450 -0.3297 -0.7800 - 570POPE C21429065 4.540 0.005 16.341 0.1807 0.0387 -0.6706 - 570POPE H14R29066 4.576 0.079 16.265 1.0509 1.4507 1.1059 - 570POPE H14S29067 4.526 0.059 16.437 0.1072 -3.0165 1.0386 - 570POPE C21529068 4.652 -0.098 16.359 0.0820 -0.0366 -0.4578 - 570POPE H15R29069 4.664 -0.142 16.258 0.6010 0.8897 -0.7873 - 570POPE H15S29070 4.618 -0.182 16.423 -1.2360 -0.1999 -1.3747 - 570POPE C21629071 4.791 -0.049 16.398 -0.0112 -0.2910 0.1887 - 570POPE H16R29072 4.799 0.003 16.496 1.9477 -2.0224 0.9706 - 570POPE H16S29073 4.852 -0.142 16.409 -0.4812 -0.9783 -2.7781 - 570POPE C21729074 4.855 0.040 16.291 -0.3291 -0.2862 0.0022 - 570POPE H17R29075 4.923 -0.028 16.235 -0.4766 -0.5621 0.1554 - 570POPE H17S29076 4.773 0.078 16.226 1.4128 -0.5499 -2.3679 - 570POPE C21829077 4.930 0.163 16.340 0.2585 -0.2429 -1.0099 - 570POPE H18R29078 4.878 0.207 16.428 0.4137 -0.1570 -0.9476 - 570POPE H18S29079 4.940 0.241 16.261 1.6474 0.9162 0.2871 - 570POPE H18T29080 5.033 0.135 16.372 0.6340 1.2581 -0.8895 - 570POPE C3329081 3.637 0.242 17.155 0.1519 -0.5132 0.4644 - 570POPE H3X29082 3.646 0.352 17.141 1.8883 -0.4090 2.3862 - 570POPE H3Y29083 3.538 0.205 17.121 1.2865 -2.4499 -0.7263 - 570POPE C3429084 3.738 0.171 17.065 -0.0128 0.2333 -0.3064 - 570POPE H4X29085 3.764 0.069 17.098 2.1957 0.8375 -0.1837 - 570POPE H4Y29086 3.838 0.218 17.075 -1.2535 2.9457 -0.2689 - 570POPE C3529087 3.716 0.174 16.913 0.0770 0.1338 -0.3238 - 570POPE H5X29088 3.617 0.126 16.899 -0.5075 1.2435 -0.0048 - 570POPE H5Y29089 3.710 0.278 16.875 1.1078 0.5743 0.7077 - 570POPE C3629090 3.821 0.098 16.832 0.1485 0.3247 -0.4036 - 570POPE H6X29091 3.917 0.153 16.821 0.9049 -1.0984 -1.0132 - 570POPE H6Y29092 3.848 0.010 16.895 -0.0909 1.1564 0.8363 - 570POPE C3729093 3.770 0.051 16.695 -0.0811 0.2621 -0.3019 - 570POPE H7X29094 3.755 0.130 16.618 -0.4731 -0.3872 -0.8757 - 570POPE H7Y29095 3.667 0.011 16.705 -0.1279 0.4627 0.0242 - 570POPE C3829096 3.862 -0.057 16.640 0.2018 0.2880 0.1039 - 570POPE H8X29097 3.965 -0.016 16.633 -0.0228 0.6301 -1.2748 - 570POPE H8Y29098 3.873 -0.148 16.703 0.2667 0.0762 -0.2010 - 570POPE C3929099 3.825 -0.102 16.498 0.2346 -0.3661 0.3186 - 570POPE H9X29100 3.897 -0.181 16.469 0.8535 -0.2450 1.5056 - 570POPE H9Y29101 3.821 -0.015 16.428 1.5799 -0.3192 0.3037 - 570POPE C31029102 3.693 -0.180 16.493 -0.3265 0.6142 -0.3604 - 570POPE H10X29103 3.684 -0.223 16.391 1.2030 0.8271 -0.5885 - 570POPE H10Y29104 3.600 -0.121 16.506 -0.0682 0.9187 0.1246 - 570POPE C31129105 3.676 -0.297 16.590 -0.4923 0.8211 -0.1392 - 570POPE H11X29106 3.687 -0.268 16.696 -0.7348 -3.1850 1.0199 - 570POPE H11Y29107 3.758 -0.368 16.566 -0.5716 0.7097 -0.0878 - 570POPE C31229108 3.543 -0.373 16.595 -0.0784 0.0886 -0.1603 - 570POPE H12X29109 3.462 -0.298 16.610 -0.7644 -0.6403 -0.2638 - 570POPE H12Y29110 3.515 -0.426 16.502 0.3757 -0.8136 0.2113 - 570POPE C31329111 3.539 -0.473 16.710 -0.0604 0.0391 -0.1910 - 570POPE H13X29112 3.588 -0.564 16.671 -1.0311 0.6866 -2.9445 - 570POPE H13Y29113 3.598 -0.426 16.792 -1.6301 2.4163 -0.4110 - 570POPE C31429114 3.399 -0.510 16.760 0.0156 0.0340 0.0189 - 570POPE H14X29115 3.350 -0.557 16.672 -0.8997 -1.2126 1.1780 - 570POPE H14Y29116 3.352 -0.412 16.782 0.7496 0.3576 0.1004 - 570POPE C31529117 3.387 -0.603 16.882 -0.7323 -0.5064 -0.4685 - 570POPE H15X29118 3.472 -0.673 16.869 -1.1951 -1.2114 0.2959 - 570POPE H15Y29119 3.410 -0.539 16.970 -1.0147 0.3090 -0.9803 - 570POPE C31629120 3.264 -0.692 16.890 -1.0264 -0.0415 0.1716 - 570POPE H16X29121 3.245 -0.744 16.794 1.1456 -0.4751 0.0017 - 570POPE H16Y29122 3.260 -0.767 16.971 -0.9144 -1.2675 -0.9573 - 570POPE H16Z29123 3.167 -0.640 16.911 -1.3964 -0.9334 0.6886 - 571POPE N29124 0.810 3.250 17.975 -0.1932 0.5876 -0.2055 - 571POPE HN129125 0.794 3.347 18.009 -1.4463 0.6674 -1.0028 - 571POPE HN229126 0.893 3.208 18.021 -0.7069 1.1521 1.2280 - 571POPE HN329127 0.725 3.198 18.004 1.3171 -1.8195 -0.0842 - 571POPE C1229128 0.829 3.244 17.825 0.4830 -0.1804 -0.0933 - 571POPE H12A29129 0.922 3.302 17.809 -0.0601 0.2670 -1.6419 - 571POPE 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0.7294 -0.2774 - 576POPE C3329831 5.601 3.772 16.452 -0.1956 0.1326 -0.0290 - 576POPE H3X29832 5.658 3.721 16.531 -0.6133 0.4770 0.4760 - 576POPE H3Y29833 5.654 3.865 16.424 1.8171 -1.3835 -1.2611 - 576POPE C3429834 5.602 3.677 16.332 -0.2820 -0.1466 0.1833 - 576POPE H4X29835 5.544 3.715 16.244 -0.1954 -1.5462 -0.4746 - 576POPE H4Y29836 5.546 3.591 16.375 -2.2651 -0.6782 -3.3811 - 576POPE C3529837 5.743 3.644 16.284 -0.0776 0.8719 0.0650 - 576POPE H5X29838 5.803 3.580 16.353 0.5936 -0.7665 -2.0079 - 576POPE H5Y29839 5.800 3.739 16.278 0.5415 0.5401 0.5949 - 576POPE C3629840 5.735 3.584 16.144 0.1874 0.5760 0.1847 - 576POPE H6X29841 5.687 3.656 16.074 -0.6249 0.9412 1.1236 - 576POPE H6Y29842 5.701 3.478 16.140 1.9249 0.0753 -1.8568 - 576POPE C3729843 5.878 3.564 16.093 0.1190 -0.0993 0.2387 - 576POPE H7X29844 5.932 3.661 16.089 -0.3246 0.0534 -1.9308 - 576POPE H7Y29845 5.941 3.511 16.168 1.2995 1.3334 0.2718 - 576POPE C3829846 5.898 3.487 15.963 -0.2397 0.0923 0.0704 - 576POPE H8X29847 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0.1219 0.1189 0.4876 - 576POPE C31429864 6.081 3.487 15.323 0.6074 -0.6343 -0.1509 - 576POPE H14X29865 6.000 3.454 15.254 0.1417 1.8301 -0.7900 - 576POPE H14Y29866 6.089 3.597 15.318 2.3366 -0.6436 2.4986 - 576POPE C31529867 6.207 3.428 15.260 0.4657 -0.9811 -0.1111 - 576POPE H15X29868 6.288 3.453 15.332 0.0870 -0.3128 0.0745 - 576POPE H15Y29869 6.196 3.317 15.257 -0.4953 -0.8858 -0.0895 - 576POPE C31629870 6.249 3.490 15.127 -0.0608 0.8347 0.5710 - 576POPE H16X29871 6.174 3.460 15.050 0.7302 -0.3536 0.2682 - 576POPE H16Y29872 6.264 3.600 15.138 -1.0515 0.9953 0.3548 - 576POPE H16Z29873 6.349 3.450 15.100 0.2478 0.2443 2.6399 - 577POPE N29874 6.674 8.313 18.712 0.4268 0.1257 0.3710 - 577POPE HN129875 6.694 8.359 18.803 1.9265 2.3506 -1.0686 - 577POPE HN229876 6.747 8.239 18.700 -0.3809 -0.5993 -0.0390 - 577POPE HN329877 6.578 8.274 18.712 0.6533 -0.4283 -1.9765 - 577POPE C1229878 6.699 8.418 18.608 0.0534 0.7260 0.8850 - 577POPE H12A29879 6.807 8.444 18.612 0.3877 0.0564 -2.7345 - 577POPE H12B29880 6.679 8.377 18.507 -1.8977 1.6168 0.9075 - 577POPE C1129881 6.605 8.539 18.620 -0.5897 0.3156 -0.0479 - 577POPE H11A29882 6.501 8.502 18.629 -0.4682 0.3195 1.3278 - 577POPE H11B29883 6.641 8.593 18.710 -1.5321 2.9708 -1.2788 - 577POPE P29884 6.705 8.747 18.481 -0.1347 0.1103 0.1395 - 577POPE O1329885 6.629 8.868 18.519 0.2287 0.5334 -0.4550 - 577POPE O1429886 6.836 8.723 18.546 -0.0341 -0.4946 -0.2617 - 577POPE O1129887 6.729 8.761 18.323 1.1984 -1.1216 0.2491 - 577POPE O1229888 6.616 8.615 18.499 -0.1453 0.0728 -0.1676 - 577POPE C129889 6.668 8.677 18.225 -0.4616 0.3643 0.0076 - 577POPE HA29890 6.565 8.712 18.203 -0.5268 0.6543 0.7894 - 577POPE HB29891 6.667 8.570 18.255 0.6808 0.3897 0.1553 - 577POPE C229892 6.756 8.688 18.100 -0.2093 0.1076 0.1787 - 577POPE HS29893 6.736 8.788 18.057 -2.2176 -1.0594 -1.6272 - 577POPE O2129894 6.736 8.586 18.002 -0.2401 -0.3670 0.6770 - 577POPE C2129895 6.616 8.567 17.947 0.1188 -0.2273 -0.1793 - 577POPE O2229896 6.511 8.619 17.982 0.4800 0.1363 0.3827 - 577POPE C2229897 6.632 8.474 17.827 0.4609 0.4130 -0.6213 - 577POPE H2R29898 6.635 8.366 17.852 0.0089 0.2663 -1.2281 - 577POPE H2S29899 6.726 8.502 17.776 1.5997 1.4272 1.9819 - 577POPE C329900 6.905 8.690 18.138 -0.1133 0.4286 -0.1825 - 577POPE HX29901 6.913 8.605 18.210 -2.4327 -0.8044 -1.3602 - 577POPE HY29902 6.929 8.779 18.199 0.6090 1.2337 -1.6450 - 577POPE O3129903 6.989 8.675 18.023 0.2130 0.3373 0.0757 - 577POPE C3129904 7.066 8.566 18.022 0.0584 0.2309 -0.2222 - 577POPE O3229905 7.079 8.479 18.106 -0.2240 0.3048 -0.1139 - 577POPE C3229906 7.119 8.543 17.881 0.0542 -0.2879 -0.1460 - 577POPE H2X29907 7.049 8.565 17.798 -2.5849 -0.8868 1.9017 - 577POPE H2Y29908 7.194 8.624 17.865 1.3028 -1.3310 0.3786 - 577POPE C2329909 6.523 8.507 17.725 -0.1931 0.0477 -0.0383 - 577POPE H3R29910 6.427 8.477 17.774 -0.3474 1.3388 0.4687 - 577POPE H3S29911 6.539 8.438 17.640 -0.9817 -0.6950 0.4046 - 577POPE C2429912 6.526 8.656 17.691 -0.4261 -0.0085 -0.3079 - 577POPE 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1.4690 - 577POPE C21629946 7.044 8.351 16.504 0.0515 0.1061 0.0487 - 577POPE H16R29947 6.939 8.388 16.499 0.1190 0.5503 1.5413 - 577POPE H16S29948 7.048 8.242 16.486 -0.4195 -0.2745 2.1069 - 577POPE C21729949 7.121 8.424 16.394 0.4122 -0.1253 0.1580 - 577POPE H17R29950 7.117 8.533 16.413 -1.6402 -0.1731 0.0224 - 577POPE H17S29951 7.226 8.388 16.400 0.7708 0.9046 -0.0012 - 577POPE C21829952 7.066 8.412 16.252 -0.5198 0.1763 0.4939 - 577POPE H18R29953 7.069 8.308 16.214 -4.3627 0.2000 0.1394 - 577POPE H18S29954 6.961 8.446 16.236 -0.5500 1.0843 2.5500 - 577POPE H18T29955 7.129 8.473 16.183 -1.9354 -0.1470 -1.0709 - 577POPE C3329956 7.187 8.406 17.872 -0.1881 -0.4112 -0.0622 - 577POPE H3X29957 7.259 8.390 17.955 -0.7145 -0.5911 0.3605 - 577POPE H3Y29958 7.236 8.419 17.773 -0.0854 0.4482 0.1064 - 577POPE C3429959 7.094 8.286 17.860 -0.3686 -0.2834 0.0764 - 577POPE H4X29960 7.032 8.308 17.770 -0.8328 -2.8864 -0.2455 - 577POPE H4Y29961 7.033 8.284 17.953 -0.4637 3.0591 0.0965 - 577POPE C3529962 7.175 8.156 17.867 0.4324 0.2050 -0.0619 - 577POPE H5X29963 7.281 8.176 17.893 0.3049 -2.2712 2.3548 - 577POPE H5Y29964 7.129 8.090 17.943 -0.4670 -0.8041 -1.4850 - 577POPE C3629965 7.155 8.092 17.729 -0.0942 -0.0885 0.1613 - 577POPE H6X29966 7.049 8.061 17.716 1.0882 -2.7861 -3.1671 - 577POPE H6Y29967 7.185 8.175 17.663 2.5867 -0.3187 1.0630 - 577POPE C3729968 7.247 7.972 17.701 0.1979 0.2388 -0.2746 - 577POPE H7X29969 7.228 7.891 17.775 2.0644 1.4374 1.5274 - 577POPE H7Y29970 7.352 8.002 17.719 -0.0876 0.6355 0.7899 - 577POPE C3829971 7.212 7.915 17.564 0.5567 0.2423 -0.3538 - 577POPE H8X29972 7.115 7.860 17.564 0.0699 1.1085 2.2527 - 577POPE H8Y29973 7.287 7.834 17.545 0.0470 -0.4649 0.6319 - 577POPE C3929974 7.229 8.019 17.454 1.2591 0.7689 0.2512 - 577POPE H9X29975 7.134 8.074 17.437 0.7634 -0.1666 -0.0097 - 577POPE H9Y29976 7.301 8.100 17.481 -2.4505 3.8781 0.8664 - 577POPE C31029977 7.285 7.956 17.326 0.4336 -0.2831 0.4028 - 577POPE H10X29978 7.381 7.910 17.361 -1.0321 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0.2581 - 580POPE H2S30274 3.765 7.489 17.052 3.5685 2.1774 0.2385 - 580POPE C330275 4.068 7.108 17.159 -0.1252 -0.3243 -0.3955 - 580POPE HX30276 3.982 7.037 17.159 -0.4350 0.0334 0.9814 - 580POPE HY30277 4.154 7.056 17.207 0.6128 -1.8180 -3.3741 - 580POPE O3130278 4.109 7.132 17.025 -0.4495 0.5377 -0.3498 - 580POPE C3130279 4.226 7.193 17.002 -0.2462 0.3725 0.2895 - 580POPE O3230280 4.313 7.213 17.085 0.0527 -0.4437 0.1712 - 580POPE C3230281 4.237 7.227 16.854 -0.6092 0.3658 0.2508 - 580POPE H2X30282 4.293 7.322 16.853 -0.3650 0.2427 1.7315 - 580POPE H2Y30283 4.141 7.249 16.802 -0.6334 0.6083 0.3989 - 580POPE C2330284 3.857 7.520 16.860 -0.0148 0.2284 -0.0212 - 580POPE H3R30285 3.764 7.575 16.835 -0.5241 -0.2716 0.7579 - 580POPE H3S30286 3.923 7.600 16.900 -0.3621 0.3114 0.4048 - 580POPE C2430287 3.904 7.450 16.732 -0.4625 -0.0038 -0.0514 - 580POPE H4R30288 3.844 7.360 16.707 -0.8167 0.4574 -0.8687 - 580POPE H4S30289 4.005 7.406 16.741 -0.9184 -1.0856 -0.1874 - 580POPE C2530290 3.900 7.550 16.617 0.1549 -0.1075 -0.1604 - 580POPE H5R30291 3.805 7.606 16.629 0.0450 -0.2222 -0.4808 - 580POPE H5S30292 3.896 7.496 16.520 -0.6198 -0.0927 -0.1355 - 580POPE C2630293 4.016 7.650 16.620 -0.3112 0.4326 0.0396 - 580POPE H6R30294 4.114 7.597 16.612 -1.2983 -1.0183 -2.3911 - 580POPE H6S30295 4.015 7.699 16.719 -0.3927 1.0488 -0.2603 - 580POPE C2730296 4.007 7.754 16.508 -0.1478 0.7201 0.2904 - 580POPE H7R30297 3.965 7.706 16.417 0.0197 1.8034 -0.3520 - 580POPE H7S30298 3.938 7.835 16.541 -1.5013 -0.1375 -0.4155 - 580POPE C2830299 4.146 7.810 16.477 0.1447 -0.2669 -0.1899 - 580POPE H8R30300 4.193 7.862 16.563 -1.7765 1.1181 0.0313 - 580POPE H8S30301 4.207 7.726 16.437 -1.0064 -1.3349 0.2814 - 580POPE C2930302 4.142 7.916 16.371 0.5967 -0.3211 -0.2561 - 580POPE H9130303 4.100 8.014 16.398 -1.9090 -1.1112 -1.3096 - 580POPE C21030304 4.187 7.901 16.245 -0.0991 0.1161 -0.5671 - 580POPE H10130305 4.234 7.803 16.225 -2.2378 -0.6975 -1.5923 - 580POPE C21130306 4.176 7.998 16.131 -0.5745 0.3166 -0.3528 - 580POPE H11R30307 4.274 8.043 16.102 0.0357 -0.5806 0.2905 - 580POPE H11S30308 4.110 8.082 16.162 -0.5482 -0.0883 0.7981 - 580POPE C21230309 4.125 7.913 16.015 -0.5298 -0.0085 -0.1387 - 580POPE H12R30310 4.207 7.852 15.970 -1.1323 -0.9822 0.0826 - 580POPE H12S30311 4.049 7.840 16.049 0.8217 -1.6291 -0.5740 - 580POPE C21330312 4.058 7.996 15.905 -0.6690 0.0530 -0.0032 - 580POPE H13R30313 4.016 8.083 15.959 0.7977 0.9802 -0.3600 - 580POPE H13S30314 3.972 7.942 15.860 -1.2403 1.1007 -0.1748 - 580POPE C21430315 4.147 8.042 15.790 -0.2335 -0.4086 0.1318 - 580POPE H14R30316 4.233 8.103 15.826 -0.5455 -0.1011 0.3684 - 580POPE H14S30317 4.206 7.961 15.742 2.1065 1.1120 0.4350 - 580POPE C21530318 4.068 8.122 15.686 0.3304 0.0822 0.0889 - 580POPE H15R30319 4.145 8.176 15.626 -0.3584 0.2720 -0.6195 - 580POPE H15S30320 4.003 8.194 15.740 0.0977 -0.3810 0.4199 - 580POPE C21630321 3.995 8.029 15.590 0.5718 -0.0937 0.0674 - 580POPE H16R30322 3.936 7.951 15.642 -1.6921 1.0294 -0.7806 - 580POPE H16S30323 3.919 8.091 15.537 0.0662 -1.2030 -0.5313 - 580POPE C21730324 4.088 7.967 15.486 0.9419 -0.6416 0.7249 - 580POPE H17R30325 4.138 8.050 15.432 -1.6715 0.7459 0.4121 - 580POPE H17S30326 4.168 7.915 15.542 0.1026 -0.3426 2.1993 - 580POPE C21830327 4.031 7.865 15.387 0.0792 0.3286 0.2044 - 580POPE H18R30328 3.980 7.783 15.441 1.2753 -0.0046 0.8374 - 580POPE H18S30329 4.111 7.817 15.326 -0.5768 0.6617 -0.9158 - 580POPE H18T30330 3.949 7.915 15.331 -0.2337 1.4787 1.6811 - 580POPE C3330331 4.307 7.127 16.762 -0.1550 0.4129 0.5413 - 580POPE H3X30332 4.403 7.096 16.808 -1.1152 -1.8976 1.0040 - 580POPE H3Y30333 4.244 7.035 16.759 0.0151 0.3321 -0.5396 - 580POPE C3430334 4.334 7.180 16.621 -0.4845 -0.2430 0.2263 - 580POPE H4X30335 4.437 7.222 16.622 -1.1265 1.3279 2.0627 - 580POPE H4Y30336 4.262 7.259 16.592 -2.5400 -2.2666 -0.1833 - 580POPE C3530337 4.325 7.078 16.507 0.0195 -0.0193 -0.0087 - 580POPE H5X30338 4.397 6.996 16.526 0.3647 0.4545 0.7018 - 580POPE H5Y30339 4.226 7.030 16.487 -0.2492 0.2086 0.7358 - 580POPE C3630340 4.372 7.149 16.380 -0.5827 0.1902 -0.1301 - 580POPE H6X30341 4.296 7.225 16.352 -0.5574 0.1541 -0.2804 - 580POPE H6Y30342 4.376 7.071 16.300 -0.0401 0.3973 -0.2932 - 580POPE C3730343 4.505 7.223 16.380 -0.2098 -0.4811 0.2804 - 580POPE H7X30344 4.504 7.317 16.438 -0.7403 -0.7638 0.7359 - 580POPE H7Y30345 4.563 7.146 16.437 -0.5573 -1.9040 -1.2519 - 580POPE C3830346 4.579 7.243 16.248 -0.4735 0.4481 0.2843 - 580POPE H8X30347 4.626 7.152 16.205 0.0678 1.1687 -0.6719 - 580POPE H8Y30348 4.667 7.306 16.277 0.9273 -1.2964 -0.1614 - 580POPE C3930349 4.502 7.319 16.140 0.1529 -0.0006 -0.4842 - 580POPE H9X30350 4.436 7.399 16.181 1.2792 1.0487 -0.7397 - 580POPE H9Y30351 4.436 7.249 16.085 0.0092 0.9191 -1.4998 - 580POPE C31030352 4.594 7.384 16.036 0.7645 0.3412 0.2695 - 580POPE H10X30353 4.527 7.445 15.972 -0.5569 -0.9755 0.3826 - 580POPE H10Y30354 4.667 7.457 16.077 -0.4028 2.9399 -2.2855 - 580POPE C31130355 4.673 7.283 15.952 -0.0430 -0.2158 0.1773 - 580POPE H11X30356 4.613 7.199 15.911 1.3703 -0.9435 -0.4183 - 580POPE H11Y30357 4.742 7.238 16.026 0.6642 1.0785 0.3160 - 580POPE C31230358 4.763 7.346 15.845 -0.1161 -0.3404 0.0466 - 580POPE H12X30359 4.833 7.423 15.883 0.1254 0.7080 -2.5579 - 580POPE H12Y30360 4.825 7.265 15.800 0.4363 0.9070 -1.4366 - 580POPE C31330361 4.683 7.411 15.732 0.0880 0.0396 0.1089 - 580POPE H13X30362 4.642 7.511 15.757 -1.2226 -0.7990 1.2709 - 580POPE H13Y30363 4.597 7.343 15.714 0.7370 -1.0288 1.0076 - 580POPE C31430364 4.762 7.427 15.602 0.0123 0.0822 0.0612 - 580POPE H14X30365 4.697 7.470 15.524 -0.3443 1.0222 0.8790 - 580POPE H14Y30366 4.794 7.328 15.562 -2.5494 -0.1868 -1.3010 - 580POPE C31530367 4.886 7.515 15.624 0.0161 0.3316 -0.9633 - 580POPE H15X30368 4.855 7.609 15.676 -1.5758 -0.7728 0.0881 - 580POPE H15Y30369 4.958 7.459 15.687 -0.0768 1.8681 0.5279 - 580POPE C31630370 4.950 7.538 15.488 0.8788 0.4532 -0.5433 - 580POPE H16X30371 5.045 7.596 15.492 -0.4559 2.7499 -1.8170 - 580POPE H16Y30372 4.971 7.439 15.442 1.8289 -0.0441 0.9636 - 580POPE H16Z30373 4.877 7.595 15.427 1.6579 0.9690 -0.9913 - 581POPE N30374 12.200 3.127 19.386 0.1465 0.3274 0.1245 - 581POPE HN130375 12.137 3.171 19.315 1.1653 -2.1040 -2.3257 - 581POPE HN230376 12.162 3.164 19.475 -0.6935 2.1028 -0.9800 - 581POPE HN330377 12.199 3.023 19.380 -0.0066 0.4654 -2.2561 - 581POPE C1230378 12.340 3.168 19.347 -0.1337 0.2487 -0.9861 - 581POPE H12A30379 12.336 3.267 19.298 0.9072 1.4324 1.2940 - 581POPE H12B30380 12.402 3.178 19.439 -0.5103 -3.0605 -0.3364 - 581POPE C1130381 12.386 3.067 19.242 0.5285 0.0431 -0.5058 - 581POPE H11A30382 12.314 3.058 19.158 1.9691 0.3414 -1.7749 - 581POPE H11B30383 12.489 3.093 19.206 -0.2804 1.0156 -2.1500 - 581POPE P30384 12.442 2.822 19.199 -0.1223 0.0177 -0.1976 - 581POPE O1330385 12.561 2.751 19.249 -0.0328 0.0653 -0.3269 - 581POPE O1430386 12.322 2.742 19.165 -0.5045 0.0941 0.9611 - 581POPE O1130387 12.485 2.908 19.071 0.1752 0.0611 -0.0705 - 581POPE O1230388 12.402 2.938 19.302 -0.2861 0.0436 -0.2844 - 581POPE C130389 12.553 2.855 18.956 -0.0644 0.0320 -0.1970 - 581POPE HA30390 12.651 2.807 18.976 -0.1700 0.1793 0.6885 - 581POPE HB30391 12.480 2.791 18.902 1.0026 -0.7263 -0.7387 - 581POPE C230392 12.570 2.971 18.856 -0.4710 0.2162 -0.0512 - 581POPE HS30393 12.470 3.012 18.831 -1.6132 -2.1065 0.6571 - 581POPE O2130394 12.639 2.918 18.742 -0.4104 0.0612 0.0581 - 581POPE C2130395 12.570 2.943 18.631 0.3197 0.5450 -0.3007 - 581POPE O2230396 12.467 3.008 18.623 -0.0422 0.0446 0.2079 - 581POPE C2230397 12.642 2.880 18.513 0.3998 0.2807 -0.0933 - 581POPE H2R30398 12.718 2.960 18.495 0.0382 0.2384 -1.8370 - 581POPE H2S30399 12.685 2.787 18.555 1.0304 0.7124 0.1967 - 581POPE C330400 12.640 3.094 18.915 -0.0020 -0.0463 -0.0562 - 581POPE HX30401 12.587 3.131 19.005 1.6726 -0.8222 1.2600 - 581POPE HY30402 12.742 3.058 18.942 0.7595 2.0539 -0.0682 - 581POPE O3130403 12.646 3.194 18.813 -0.2733 -0.0612 -0.0896 - 581POPE C3130404 12.570 3.303 18.826 0.0239 0.1919 -0.4999 - 581POPE O3230405 12.489 3.324 18.915 0.4254 0.8956 -0.2980 - 581POPE C3230406 12.607 3.405 18.720 0.1122 0.0592 -0.5936 - 581POPE H2X30407 12.635 3.349 18.628 -0.1736 0.5479 -0.9844 - 581POPE H2Y30408 12.698 3.461 18.747 0.6580 -0.6467 -0.9393 - 581POPE C2330409 12.557 2.851 18.389 0.4897 -0.2461 -0.0557 - 581POPE H3R30410 12.484 2.769 18.409 0.8148 -0.9370 -1.7300 - 581POPE H3S30411 12.508 2.949 18.375 0.4517 -0.1938 0.4463 - 581POPE C2430412 12.632 2.813 18.261 0.0083 -0.1162 -0.3924 - 581POPE H4R30413 12.701 2.899 18.247 -2.1736 1.9759 1.4627 - 581POPE H4S30414 12.706 2.735 18.288 2.5728 2.3284 -0.3473 - 581POPE C2530415 12.547 2.767 18.143 0.9258 -0.3101 -0.9646 - 581POPE H5R30416 12.588 2.689 18.075 1.5948 0.5472 -1.5429 - 581POPE H5S30417 12.454 2.716 18.178 0.8819 1.1306 1.0107 - 581POPE C2630418 12.523 2.892 18.058 0.3397 0.1976 -0.0737 - 581POPE H6R30419 12.486 2.980 18.113 1.5991 0.3575 0.5375 - 581POPE H6S30420 12.620 2.922 18.011 1.3615 1.0511 2.5972 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585POPE C21830952 12.460 13.854 16.775 0.4065 0.1322 0.0801 - 585POPE H18R30953 12.362 13.821 16.735 0.0078 1.2004 0.1759 - 585POPE H18S30954 12.496 13.941 16.716 1.9187 -0.8469 -0.4839 - 585POPE H18T30955 12.459 13.879 16.884 0.5911 -0.8087 0.3010 - 585POPE C3330956 13.045 13.548 18.162 -0.0580 -0.0196 0.3013 - 585POPE H3X30957 13.111 13.500 18.237 -3.2880 -4.0681 0.5506 - 585POPE H3Y30958 13.099 13.622 18.099 -2.1041 0.6348 -0.6961 - 585POPE C3430959 12.978 13.449 18.067 -0.2285 0.1346 0.2487 - 585POPE H4X30960 12.880 13.483 18.028 -0.0641 1.1083 0.6876 - 585POPE H4Y30961 12.957 13.358 18.128 1.1211 -0.1074 0.3490 - 585POPE C3530962 13.051 13.411 17.938 -0.4098 -0.3148 0.2715 - 585POPE H5X30963 13.000 13.321 17.900 -1.5824 0.1638 0.7409 - 585POPE H5Y30964 13.159 13.393 17.958 -0.3078 -1.2583 -1.1376 - 585POPE C3630965 13.048 13.521 17.831 -0.3599 -0.6648 -0.1008 - 585POPE H6X30966 13.059 13.621 17.879 -2.1483 0.1052 -1.3057 - 585POPE H6Y30967 12.957 13.522 17.768 -1.6898 2.6983 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586POPE H7S31048 13.961 7.374 17.071 0.3599 -1.5191 -0.2263 - 586POPE C2831049 13.811 7.387 17.227 -0.1935 -0.4978 0.7330 - 586POPE H8R31050 13.782 7.343 17.325 0.5769 -0.5180 0.9582 - 586POPE H8S31051 13.821 7.496 17.247 -0.2456 -0.9014 2.9771 - 586POPE C2931052 13.694 7.366 17.135 0.7884 -0.1759 -0.5887 - 586POPE H9131053 13.616 7.442 17.145 -0.0240 -1.0063 -0.6403 - 586POPE C21031054 13.691 7.281 17.032 0.5881 -0.1287 -0.6254 - 586POPE H10131055 13.780 7.227 16.997 -0.4847 -1.8778 -0.6920 - 586POPE C21131056 13.581 7.269 16.930 -0.1175 -0.5795 0.2022 - 586POPE H11R31057 13.493 7.328 16.962 0.0303 0.3572 -1.1318 - 586POPE H11S31058 13.543 7.165 16.920 -0.3054 -0.3702 -1.2127 - 586POPE C21231059 13.629 7.322 16.795 0.0742 0.4611 0.6597 - 586POPE H12R31060 13.532 7.334 16.742 1.0783 -0.2610 -1.3248 - 586POPE H12S31061 13.669 7.424 16.809 -0.6302 0.8269 0.0346 - 586POPE C21331062 13.734 7.238 16.722 -0.3359 0.3446 0.1947 - 586POPE H13R31063 13.718 7.131 16.744 -0.0679 -0.0761 -1.6060 - 586POPE H13S31064 13.829 7.261 16.773 -0.5582 -0.6702 1.0405 - 586POPE C21431065 13.731 7.261 16.570 -0.3827 0.4702 0.2191 - 586POPE H14R31066 13.804 7.193 16.523 -1.4987 -0.1380 -0.6552 - 586POPE H14S31067 13.629 7.234 16.534 0.0713 0.4800 -1.0538 - 586POPE C21531068 13.764 7.407 16.537 -0.2624 0.5051 0.4976 - 586POPE H15R31069 13.866 7.442 16.564 -0.8217 2.4112 0.1768 - 586POPE H15S31070 13.692 7.471 16.592 -0.9197 1.9822 -2.0642 - 586POPE C21631071 13.735 7.440 16.390 0.4300 -0.0954 0.2204 - 586POPE H16R31072 13.625 7.434 16.375 0.3927 1.6981 -0.2895 - 586POPE H16S31073 13.752 7.547 16.363 3.5315 -0.1884 1.7446 - 586POPE C21731074 13.811 7.352 16.290 0.0307 -0.1891 0.0102 - 586POPE H17R31075 13.914 7.338 16.330 0.0498 -0.8995 -0.2837 - 586POPE H17S31076 13.763 7.252 16.294 -2.0066 0.8635 1.7551 - 586POPE C21831077 13.796 7.412 16.150 -0.1470 -0.1460 0.0458 - 586POPE H18R31078 13.858 7.359 16.074 -0.3099 0.1117 -0.2707 - 586POPE H18S31079 13.692 7.421 16.113 -0.7410 -1.1067 1.4659 - 586POPE H18T31080 13.842 7.513 16.156 0.9786 -0.6143 -0.5697 - 586POPE C3331081 13.435 7.305 17.757 -0.4817 0.4584 0.0493 - 586POPE H3X31082 13.405 7.201 17.731 -2.2036 0.6752 1.0900 - 586POPE H3Y31083 13.403 7.330 17.861 -2.3668 0.1359 -0.4525 - 586POPE C3431084 13.364 7.398 17.659 -0.7182 -0.3926 -0.5841 - 586POPE H4X31085 13.423 7.492 17.662 -1.3262 -0.0720 1.2697 - 586POPE H4Y31086 13.264 7.429 17.695 -0.7075 -0.8413 -0.1946 - 586POPE C3531087 13.357 7.341 17.517 0.9124 -0.1178 -0.7922 - 586POPE H5X31088 13.279 7.262 17.524 -0.6563 1.6280 1.5396 - 586POPE H5Y31089 13.453 7.289 17.496 1.7337 0.1714 2.1632 - 586POPE C3631090 13.317 7.437 17.405 0.6577 0.0358 -0.5587 - 586POPE H6X31091 13.233 7.496 17.446 0.4599 -0.6485 0.0199 - 586POPE H6Y31092 13.391 7.514 17.378 3.1405 -1.9643 0.5345 - 586POPE C3731093 13.285 7.368 17.271 0.6259 -0.2597 -0.4086 - 586POPE H7X31094 13.382 7.346 17.222 0.6105 0.0524 -0.5720 - 586POPE H7Y31095 13.225 7.275 17.273 0.2540 0.0109 2.3128 - 586POPE C3831096 13.207 7.465 17.182 -0.3443 -0.2803 0.4074 - 586POPE H8X31097 13.241 7.568 17.209 0.0054 -0.2400 -0.1759 - 586POPE H8Y31098 13.103 7.448 17.215 -0.5158 1.6365 0.9130 - 586POPE C3931099 13.230 7.441 17.033 -0.2334 -0.3921 0.4489 - 586POPE H9X31100 13.236 7.334 17.003 1.5622 0.0081 -0.6320 - 586POPE H9Y31101 13.325 7.494 17.011 -1.2915 1.5065 0.3950 - 586POPE C31031102 13.124 7.501 16.940 0.0770 -0.2159 0.1984 - 586POPE H10X31103 13.021 7.475 16.972 0.5037 -1.7120 0.3653 - 586POPE H10Y31104 13.118 7.610 16.961 0.5834 0.0788 -1.1985 - 586POPE C31131105 13.154 7.467 16.794 -0.0318 -0.0858 0.1515 - 586POPE H11X31106 13.264 7.477 16.787 -0.2634 1.8465 -1.0497 - 586POPE H11Y31107 13.114 7.541 16.721 -0.6738 -0.8402 -0.2648 - 586POPE C31231108 13.114 7.327 16.748 -0.3744 -0.0237 0.2419 - 586POPE H12X31109 13.158 7.324 16.646 -0.9676 -0.0729 -0.0111 - 586POPE H12Y31110 13.161 7.253 16.815 -0.5627 -0.5902 -0.2535 - 586POPE C31331111 12.963 7.303 16.738 -0.3066 -0.4309 0.1464 - 586POPE H13X31112 12.914 7.358 16.821 0.6399 0.2132 0.2838 - 586POPE H13Y31113 12.957 7.192 16.742 0.7308 -0.4220 2.1694 - 586POPE C31431114 12.899 7.343 16.604 0.2778 -0.8637 -0.2594 - 586POPE H14X31115 12.981 7.327 16.530 1.2611 -1.4731 0.9499 - 586POPE H14Y31116 12.815 7.273 16.588 -0.1859 -0.7425 1.5832 - 586POPE C31531117 12.840 7.484 16.606 -0.0898 -1.0163 0.0076 - 586POPE H15X31118 12.740 7.489 16.653 -0.5240 0.8875 -1.1542 - 586POPE H15Y31119 12.905 7.543 16.674 -0.2560 -0.2543 -0.5028 - 586POPE C31631120 12.813 7.540 16.466 -1.1740 -0.5625 0.3921 - 586POPE H16X31121 12.747 7.471 16.409 0.9750 -1.0768 -1.4783 - 586POPE H16Y31122 12.762 7.638 16.462 1.5831 0.8578 -0.1920 - 586POPE H16Z31123 12.911 7.547 16.414 -0.6281 0.7829 1.6014 - 587POPE N31124 7.426 0.345 18.845 0.3041 -0.3377 0.0341 - 587POPE HN131125 7.393 0.374 18.939 1.1498 -0.6870 0.4350 - 587POPE HN231126 7.526 0.371 18.843 -0.0632 1.0599 -1.0445 - 587POPE HN331127 7.416 0.241 18.842 -2.5479 -0.0778 -0.0110 - 587POPE C1231128 7.346 0.410 18.734 0.0836 -0.2789 0.2302 - 587POPE H12A31129 7.366 0.519 18.743 -0.3654 -0.3682 2.3983 - 587POPE H12B31130 7.380 0.376 18.634 0.3854 1.3426 -0.2186 - 587POPE C1131131 7.200 0.367 18.745 -0.1707 0.4880 -0.1333 - 587POPE H11A31132 7.151 0.423 18.827 -2.2804 -0.2426 -0.8831 - 587POPE H11B31133 7.194 0.258 18.765 1.2067 -0.2157 -3.4679 - 587POPE P31134 7.088 0.542 18.577 -0.3252 -0.0028 0.5390 - 587POPE O1331135 7.076 0.626 18.698 -0.2688 0.5327 0.1802 - 587POPE O1431136 6.975 0.528 18.483 0.2913 0.3486 -0.2631 - 587POPE O1131137 7.214 0.601 18.497 -0.5818 -0.4383 -0.1797 - 587POPE O1231138 7.136 0.396 18.620 0.1716 -0.1358 -0.4471 - 587POPE C131139 7.244 0.553 18.366 -0.2248 0.1502 -0.3213 - 587POPE HA31140 7.252 0.442 18.362 -1.7311 0.0668 -0.9589 - 587POPE HB31141 7.158 0.581 18.302 -0.1382 0.6173 -0.2311 - 587POPE C231142 7.382 0.613 18.332 0.0187 -0.1088 0.2291 - 587POPE HS31143 7.363 0.722 18.326 0.0933 -0.0965 0.2104 - 587POPE O2131144 7.428 0.557 18.209 -0.3777 0.5351 -0.2211 - 587POPE C2131145 7.451 0.643 18.110 0.4418 0.3812 -0.1581 - 587POPE O2231146 7.430 0.763 18.111 -0.0930 0.2920 -0.3060 - 587POPE C2231147 7.520 0.564 17.999 0.1776 -0.7341 0.4628 - 587POPE H2R31148 7.628 0.571 18.022 0.2137 -0.5260 0.2417 - 587POPE H2S31149 7.481 0.460 18.006 0.5447 -1.0566 -2.0453 - 587POPE C331150 7.486 0.603 18.445 0.1202 -0.1470 0.1147 - 587POPE HX31151 7.525 0.499 18.452 1.3164 0.2719 -0.3067 - 587POPE HY31152 7.440 0.604 18.546 -0.8047 0.9803 -0.2923 - 587POPE O3131153 7.587 0.702 18.426 0.0689 -0.0718 0.2345 - 587POPE C3131154 7.561 0.818 18.486 0.0461 -0.0437 0.1641 - 587POPE O3231155 7.469 0.845 18.561 0.1035 -0.1341 0.2626 - 587POPE C3231156 7.673 0.913 18.445 -0.0442 0.1807 0.4454 - 587POPE H2X31157 7.762 0.848 18.436 0.9035 1.6608 -1.0250 - 587POPE H2Y31158 7.703 0.982 18.526 -0.2046 0.4602 0.2685 - 587POPE C2331159 7.488 0.623 17.862 0.8007 0.1096 0.6739 - 587POPE H3R31160 7.378 0.629 17.843 0.5206 0.3887 2.3949 - 587POPE H3S31161 7.516 0.729 17.845 3.9696 -0.9743 -0.8695 - 587POPE C2431162 7.541 0.535 17.749 -0.7972 -0.5158 0.4264 - 587POPE H4R31163 7.514 0.578 17.650 -1.8618 -1.1624 0.4089 - 587POPE H4S31164 7.496 0.433 17.752 0.4091 -0.9942 2.3809 - 587POPE C2531165 7.693 0.523 17.754 -0.7151 0.0144 -0.6094 - 587POPE H5R31166 7.730 0.468 17.843 1.3471 -0.7724 -1.9172 - 587POPE H5S31167 7.737 0.625 17.759 -1.5621 0.4102 -1.2387 - 587POPE C2631168 7.755 0.450 17.634 -0.2856 -0.5052 -0.0813 - 587POPE H6R31169 7.691 0.478 17.548 -0.1867 1.7807 0.5906 - 587POPE H6S31170 7.734 0.343 17.652 -0.7784 -0.8285 -2.5317 - 587POPE C2731171 7.901 0.477 17.595 -0.3020 -0.1561 0.1070 - 587POPE H7R31172 7.968 0.405 17.645 1.1535 0.7136 -0.5892 - 587POPE H7S31173 7.937 0.576 17.629 -0.7799 0.0556 0.0029 - 587POPE C2831174 7.912 0.474 17.442 0.0775 -0.4613 0.1371 - 587POPE H8R31175 7.913 0.368 17.411 0.9439 -0.6633 0.8588 - 587POPE H8S31176 7.824 0.517 17.390 0.5150 0.3582 0.0526 - 587POPE C2931177 8.029 0.552 17.389 0.0114 0.1178 0.8308 - 587POPE H9131178 8.124 0.525 17.437 -0.4468 -1.2786 0.9472 - 587POPE C21031179 8.030 0.668 17.321 0.0332 -0.2080 0.2798 - 587POPE H10131180 8.126 0.708 17.285 -0.5120 0.0695 -0.8811 - 587POPE C21131181 7.920 0.753 17.264 -0.2948 -0.8948 -0.1070 - 587POPE H11R31182 7.817 0.713 17.279 -0.9153 0.8277 0.1950 - 587POPE H11S31183 7.927 0.854 17.310 -0.7299 -0.6516 -0.5866 - 587POPE C21231184 7.948 0.772 17.115 0.2347 -0.2598 0.0716 - 587POPE H12R31185 7.953 0.673 17.065 -1.3867 0.3800 -1.3550 - 587POPE H12S31186 7.855 0.812 17.070 0.0258 -0.6801 0.1150 - 587POPE C21331187 8.066 0.865 17.085 -0.3464 0.5300 0.2564 - 587POPE H13R31188 8.157 0.812 17.119 -1.0484 -1.3660 -0.8141 - 587POPE H13S31189 8.054 0.950 17.156 0.4861 0.5804 0.3311 - 587POPE C21431190 8.082 0.913 16.941 0.2001 0.7708 0.3804 - 587POPE H14R31191 8.096 0.821 16.879 -1.0116 -0.0033 1.2551 - 587POPE H14S31192 7.991 0.968 16.909 0.6216 0.1611 -1.9380 - 587POPE C21531193 8.196 1.013 16.929 0.2307 0.6885 -0.0226 - 587POPE H15R31194 8.181 1.102 16.995 -1.0238 1.4120 -1.2883 - 587POPE H15S31195 8.289 0.958 16.957 -0.0918 0.9310 1.5511 - 587POPE C21631196 8.207 1.062 16.785 -0.7356 0.3578 -0.1963 - 587POPE H16R31197 8.277 1.147 16.785 2.5755 -2.3496 -0.9055 - 587POPE H16S31198 8.104 1.095 16.759 -0.8335 0.1376 -0.0641 - 587POPE C21731199 8.264 0.968 16.678 0.4255 0.4183 0.3535 - 587POPE H17R31200 8.269 1.025 16.583 0.4786 -0.6005 -0.2438 - 587POPE H17S31201 8.199 0.880 16.660 -0.6080 1.2201 0.1504 - 587POPE C21831202 8.409 0.932 16.708 0.1908 -0.6296 0.2359 - 587POPE H18R31203 8.411 0.888 16.810 1.7257 -1.3810 -0.1097 - 587POPE H18S31204 8.474 1.021 16.696 0.6093 -1.3236 -2.8737 - 587POPE H18T31205 8.453 0.862 16.633 -0.6824 -2.0260 1.0402 - 587POPE C3331206 7.671 0.979 18.307 -0.6204 -0.1683 0.2694 - 587POPE H3X31207 7.750 0.933 18.243 1.2096 0.8295 1.8189 - 587POPE H3Y31208 7.574 0.960 18.256 -0.4893 -2.0975 0.7514 - 587POPE C3431209 7.691 1.131 18.317 -0.3084 -0.1608 -0.3839 - 587POPE H4X31210 7.610 1.169 18.383 -1.2781 -2.0991 -0.4427 - 587POPE H4Y31211 7.792 1.143 18.362 -0.7850 1.7606 0.1682 - 587POPE C3531212 7.694 1.208 18.185 0.5410 -0.3210 -0.4568 - 587POPE H5X31213 7.774 1.173 18.117 0.5223 -1.8661 0.3162 - 587POPE H5Y31214 7.600 1.179 18.134 -0.3853 -1.8032 2.0471 - 587POPE C3631215 7.706 1.359 18.207 0.0835 -0.3248 -0.1849 - 587POPE H6X31216 7.627 1.394 18.276 1.8589 1.2646 1.0542 - 587POPE H6Y31217 7.804 1.384 18.253 0.1671 1.5409 -1.3868 - 587POPE C3731218 7.702 1.437 18.076 -0.0369 -0.0031 0.0221 - 587POPE H7X31219 7.742 1.384 17.987 -0.3594 0.0074 -0.1414 - 587POPE H7Y31220 7.595 1.460 18.054 0.3738 0.8781 -1.0925 - 587POPE C3831221 7.765 1.576 18.089 -0.4840 0.2241 -0.2135 - 587POPE H8X31222 7.794 1.610 17.988 1.0098 0.9201 0.4473 - 587POPE H8Y31223 7.854 1.571 18.155 -0.9856 -1.1695 0.3613 - 587POPE C3931224 7.673 1.685 18.145 -0.5456 0.0694 -0.0030 - 587POPE H9X31225 7.665 1.668 18.254 1.6778 -1.4944 -0.0638 - 587POPE H9Y31226 7.570 1.679 18.103 -0.1297 0.1529 -1.0169 - 587POPE C31031227 7.730 1.826 18.129 0.1882 -0.2097 0.1337 - 587POPE H10X31228 7.680 1.886 18.208 -0.1037 0.5104 -0.5994 - 587POPE H10Y31229 7.837 1.821 18.155 0.2382 -0.9540 -0.1959 - 587POPE C31131230 7.722 1.878 17.985 -0.5660 0.2403 0.3319 - 587POPE H11X31231 7.798 1.828 17.921 0.3316 0.0581 1.5378 - 587POPE H11Y31232 7.753 1.985 17.990 0.6132 -0.0097 -1.6398 - 587POPE C31231233 7.582 1.867 17.925 -0.4691 0.0649 0.1395 - 587POPE H12X31234 7.552 1.760 17.924 0.6076 -0.2224 -0.9815 - 587POPE H12Y31235 7.510 1.918 17.993 1.5516 1.3502 1.3486 - 587POPE C31331236 7.582 1.911 17.779 -0.1187 -0.3761 -0.0036 - 587POPE H13X31237 7.662 1.854 17.727 -0.2540 -1.6052 1.1329 - 587POPE H13Y31238 7.491 1.880 17.723 -0.9409 1.0182 0.5633 - 587POPE C31431239 7.582 2.062 17.755 -0.2713 -0.4023 -0.1764 - 587POPE H14X31240 7.662 2.100 17.823 -0.4050 -0.3318 -0.0641 - 587POPE H14Y31241 7.489 2.103 17.800 0.2202 -0.0480 0.5169 - 587POPE C31531242 7.621 2.108 17.615 0.2415 -0.3113 -0.0175 - 587POPE H15X31243 7.711 2.051 17.582 -0.1590 -0.0973 -1.5069 - 587POPE H15Y31244 7.538 2.076 17.549 0.9379 -1.2370 -0.4358 - 587POPE C31631245 7.650 2.257 17.594 0.2051 -0.3086 -0.0485 - 587POPE H16X31246 7.566 2.316 17.637 -0.7215 -0.5851 -1.4697 - 587POPE H16Y31247 7.747 2.284 17.642 -0.5520 1.1476 0.6745 - 587POPE H16Z31248 7.655 2.277 17.485 1.0027 1.6141 0.3465 - 588POPE N31249 1.935 11.909 17.809 -0.0831 -0.3117 0.0595 - 588POPE HN131250 1.951 12.007 17.838 -3.0794 0.3064 -0.3647 - 588POPE HN231251 1.950 11.835 17.881 -0.9922 -0.1408 0.4257 - 588POPE HN331252 1.836 11.913 17.779 -0.4401 -0.5877 1.1927 - 588POPE C1231253 2.016 11.892 17.682 -0.1592 -0.3919 0.0239 - 588POPE H12A31254 2.117 11.858 17.712 0.1111 0.1582 -0.2626 - 588POPE H12B31255 1.955 11.826 17.617 2.1021 -0.8518 -1.6131 - 588POPE C1131256 2.019 12.022 17.602 -0.6343 -0.5143 -0.1960 - 588POPE H11A31257 2.089 12.006 17.517 -2.7717 -1.7275 -1.7253 - 588POPE H11B31258 1.914 12.028 17.565 -1.7079 -2.2306 2.5510 - 588POPE P31259 2.167 12.231 17.631 -0.1889 -0.0647 0.1471 - 588POPE O1331260 2.285 12.144 17.608 0.4266 0.7579 0.1791 - 588POPE O1431261 2.178 12.337 17.733 0.1494 -0.4625 0.5256 - 588POPE O1131262 2.100 12.278 17.494 -0.1593 -0.2840 0.0631 - 588POPE O1231263 2.051 12.135 17.684 -0.3047 -0.3237 -0.5651 - 588POPE C131264 2.172 12.364 17.406 -0.2654 -0.3315 -0.0774 - 588POPE HA31265 2.220 12.449 17.460 0.3462 -0.4348 -0.4352 - 588POPE HB31266 2.099 12.408 17.335 1.4388 1.2683 -0.8600 - 588POPE C231267 2.286 12.295 17.329 0.2006 0.8212 -0.4155 - 588POPE HS31268 2.353 12.253 17.407 -1.3612 -1.6146 -0.3803 - 588POPE O2131269 2.338 12.401 17.249 -0.1809 0.4248 -1.1827 - 588POPE C2131270 2.471 12.406 17.242 -0.1337 0.0562 -0.5360 - 588POPE O2231271 2.544 12.327 17.299 0.2113 0.4605 -0.4268 - 588POPE C2231272 2.510 12.523 17.152 -0.0949 0.3753 -0.1142 - 588POPE H2R31273 2.426 12.537 17.081 0.0368 0.5539 -0.2339 - 588POPE H2S31274 2.517 12.617 17.211 -1.0260 0.8847 -0.8160 - 588POPE C331275 2.237 12.176 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1.1749 - 588POPE H5S31292 2.483 12.613 16.868 0.3108 -0.5376 0.7430 - 588POPE C2631293 2.522 12.486 16.696 0.0682 0.1154 0.1032 - 588POPE H6R31294 2.427 12.433 16.721 -1.1197 2.3078 0.2687 - 588POPE H6S31295 2.594 12.404 16.679 0.5574 0.2920 1.3706 - 588POPE C2731296 2.504 12.580 16.576 0.9074 0.1469 -0.0057 - 588POPE H7R31297 2.417 12.646 16.598 1.4035 1.5697 -2.3309 - 588POPE H7S31298 2.594 12.644 16.581 -0.2438 1.8581 -0.9066 - 588POPE C2831299 2.489 12.504 16.444 0.3660 -0.3033 0.3104 - 588POPE H8R31300 2.433 12.571 16.375 -0.3154 -0.8744 0.3075 - 588POPE H8S31301 2.427 12.412 16.452 0.8589 -0.6624 -0.0497 - 588POPE C2931302 2.622 12.476 16.380 0.0874 -0.2069 -0.2932 - 588POPE H9131303 2.705 12.490 16.450 -0.4905 0.2615 0.3024 - 588POPE C21031304 2.648 12.448 16.252 0.0141 0.2791 -0.4103 - 588POPE H10131305 2.749 12.441 16.207 0.0731 -0.2245 -0.2135 - 588POPE C21131306 2.546 12.437 16.142 -0.0423 -0.1397 -0.3309 - 588POPE H11R31307 2.597 12.457 16.045 0.7663 -1.0125 -0.0819 - 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H7Y31470 0.581 3.358 16.805 1.2508 0.8786 -2.7816 - 589POPE C3831471 0.559 3.145 16.746 0.2463 0.3003 0.1825 - 589POPE H8X31472 0.613 3.048 16.759 1.1834 0.6385 -1.1299 - 589POPE H8Y31473 0.453 3.131 16.773 -0.2360 0.9942 -1.3727 - 589POPE C3931474 0.587 3.159 16.596 0.3823 -0.4558 0.1405 - 589POPE H9X31475 0.565 3.256 16.547 -0.3154 -0.9463 -0.5352 - 589POPE H9Y31476 0.692 3.134 16.573 0.7625 0.8518 0.4734 - 589POPE C31031477 0.515 3.039 16.533 -0.3582 0.1742 -0.2235 - 589POPE H10X31478 0.405 3.040 16.545 -0.0112 -0.6712 3.0948 - 589POPE H10Y31479 0.555 2.950 16.586 -4.1514 -2.0297 -1.0233 - 589POPE C31131480 0.531 3.022 16.382 0.0951 0.2203 -0.1719 - 589POPE H11X31481 0.544 2.915 16.355 0.7435 0.2496 0.0294 - 589POPE H11Y31482 0.629 3.060 16.345 -0.0651 1.8262 1.0550 - 589POPE C31231483 0.417 3.089 16.304 -0.4969 -0.2495 0.2732 - 589POPE H12X31484 0.422 3.194 16.339 0.4240 -0.3020 0.3157 - 589POPE H12Y31485 0.327 3.042 16.350 0.3543 -0.6217 1.5662 - 589POPE C31331486 0.439 3.060 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-0.2537 0.3906 - 593POPE C21531943 11.033 4.376 17.742 -0.0874 -0.9957 -0.0515 - 593POPE H15R31944 10.947 4.307 17.730 -0.0015 -1.2696 0.8453 - 593POPE H15S31945 11.003 4.475 17.701 -1.5924 -1.0858 0.8354 - 593POPE C21631946 11.149 4.330 17.654 0.1412 -0.2514 -0.1520 - 593POPE H16R31947 11.150 4.222 17.680 0.4060 -0.1956 0.0745 - 593POPE H16S31948 11.244 4.382 17.680 0.1611 -1.4977 2.3391 - 593POPE C21731949 11.114 4.344 17.506 0.6755 0.0753 -0.2325 - 593POPE H17R31950 11.032 4.271 17.490 -0.1336 1.1469 -0.9508 - 593POPE H17S31951 11.078 4.447 17.489 0.3289 -0.0970 -0.5607 - 593POPE C21831952 11.224 4.290 17.415 0.5295 -0.4759 -0.0887 - 593POPE H18R31953 11.259 4.194 17.458 0.4907 -0.0254 0.9603 - 593POPE H18S31954 11.315 4.353 17.399 0.5913 -0.7362 -0.7826 - 593POPE H18T31955 11.186 4.273 17.312 0.2268 -0.6632 0.0519 - 593POPE C3331956 10.908 5.168 18.824 0.2619 -0.3993 0.2947 - 593POPE H3X31957 10.839 5.194 18.740 -0.1658 1.0836 1.1120 - 593POPE H3Y31958 10.944 5.063 18.817 1.7365 0.0253 1.5287 - 593POPE C3431959 11.026 5.265 18.820 -0.0591 0.0087 0.7636 - 593POPE H4X31960 10.999 5.363 18.865 0.3378 0.3947 0.1568 - 593POPE H4Y31961 11.040 5.296 18.715 0.7484 0.0317 0.8802 - 593POPE C3531962 11.159 5.215 18.877 0.1960 -0.1359 0.0344 - 593POPE H5X31963 11.136 5.181 18.980 2.0545 -0.0679 0.4785 - 593POPE H5Y31964 11.219 5.309 18.879 -1.6139 0.9551 2.3886 - 593POPE C3631965 11.241 5.115 18.794 -0.0403 -0.5595 0.3095 - 593POPE H6X31966 11.312 5.062 18.862 -0.0100 0.2922 0.9442 - 593POPE H6Y31967 11.187 5.030 18.749 -2.5077 1.0104 0.2707 - 593POPE C3731968 11.314 5.178 18.676 -0.4088 -0.6929 0.0058 - 593POPE H7X31969 11.383 5.256 18.715 -2.6180 1.6581 -0.7591 - 593POPE H7Y31970 11.246 5.245 18.619 0.4970 -0.0515 -0.3324 - 593POPE C3831971 11.377 5.075 18.583 -0.1126 -0.3355 -0.1883 - 593POPE H8X31972 11.443 5.137 18.518 -0.8340 0.8658 0.2443 - 593POPE H8Y31973 11.305 5.025 18.515 -0.8773 0.7779 -0.2082 - 593POPE C3931974 11.454 4.967 18.661 0.2569 -0.1127 -0.2417 - 593POPE H9X31975 11.512 5.017 18.742 1.7391 -2.1952 -0.0158 - 593POPE H9Y31976 11.373 4.901 18.697 0.2861 0.1919 0.3914 - 593POPE C31031977 11.548 4.885 18.573 0.2097 -0.7969 0.3366 - 593POPE H10X31978 11.628 4.954 18.540 -0.5566 -1.3209 -2.6401 - 593POPE H10Y31979 11.595 4.805 18.634 1.4019 0.2934 0.8445 - 593POPE C31131980 11.476 4.817 18.456 0.0418 -0.1404 0.0561 - 593POPE H11X31981 11.450 4.896 18.383 2.1528 0.7841 0.3297 - 593POPE H11Y31982 11.379 4.782 18.498 -1.5902 2.2060 -1.7335 - 593POPE C31231983 11.540 4.706 18.372 1.1909 0.9639 -0.5268 - 593POPE H12X31984 11.563 4.619 18.437 2.1421 1.9918 0.5343 - 593POPE H12Y31985 11.639 4.734 18.331 2.1875 1.0615 1.9211 - 593POPE C31331986 11.455 4.648 18.259 0.1662 0.6467 0.3964 - 593POPE H13X31987 11.354 4.623 18.297 0.0272 -1.2111 -1.1975 - 593POPE H13Y31988 11.503 4.551 18.232 0.4332 0.9094 -0.1050 - 593POPE C31431989 11.444 4.742 18.139 0.1712 -0.0249 -0.1164 - 593POPE H14X31990 11.544 4.785 18.114 0.4375 0.1962 1.3708 - 593POPE H14Y31991 11.379 4.826 18.168 -1.1125 -0.8633 -0.5446 - 593POPE C31531992 11.385 4.681 18.011 -0.3248 -0.1305 0.1418 - 593POPE H15X31993 11.472 4.629 17.966 -0.5811 -2.7160 2.6219 - 593POPE H15Y31994 11.320 4.595 18.038 -1.2347 0.7347 0.7262 - 593POPE C31631995 11.309 4.773 17.915 0.7582 -0.0430 -0.6225 - 593POPE H16X31996 11.379 4.848 17.871 0.5489 0.1304 -0.6554 - 593POPE H16Y31997 11.267 4.717 17.829 -0.7182 -1.2666 0.8892 - 593POPE H16Z31998 11.224 4.819 17.969 0.8647 -0.9123 0.2878 - 594POPE N31999 11.232 6.825 19.251 0.3361 -0.3309 0.1528 - 594POPE HN132000 11.211 6.778 19.342 -1.3979 0.2052 0.0226 - 594POPE HN232001 11.181 6.916 19.255 1.0839 0.1855 -2.3829 - 594POPE HN332002 11.333 6.849 19.249 0.5690 -1.3577 -0.2814 - 594POPE C1232003 11.192 6.736 19.136 -0.5782 0.2127 0.0409 - 594POPE H12A32004 11.228 6.783 19.043 -0.4148 0.0793 0.0506 - 594POPE H12B32005 11.082 6.728 19.150 -0.6634 0.4009 -0.4746 - 594POPE C1132006 11.268 6.604 19.157 -0.7209 0.1906 0.4523 - 594POPE H11A32007 11.374 6.630 19.138 -0.3111 0.6391 3.3185 - 594POPE H11B32008 11.248 6.548 19.250 -0.2123 -0.8902 -0.0976 - 594POPE P32009 11.110 6.414 19.061 -0.0966 0.2220 0.1456 - 594POPE O1332010 11.179 6.284 19.079 -0.0269 0.1894 -0.2810 - 594POPE O1432011 11.002 6.448 19.155 -0.0206 0.0139 0.2892 - 594POPE O1132012 11.049 6.418 18.913 0.1697 0.2310 0.0331 - 594POPE O1232013 11.222 6.527 19.045 0.0895 0.0595 0.2036 - 594POPE C132014 11.121 6.468 18.800 -0.0646 0.0092 -0.2114 - 594POPE HA32015 11.185 6.390 18.754 -2.1437 -0.1628 -2.8817 - 594POPE HB32016 11.183 6.559 18.814 1.7131 -1.0313 -1.4215 - 594POPE C232017 11.022 6.522 18.695 -0.1292 -0.2095 -0.2579 - 594POPE HS32018 10.939 6.449 18.681 -0.3617 -0.1808 0.9479 - 594POPE O2132019 11.108 6.543 18.583 0.0646 -0.0233 -0.0665 - 594POPE C2132020 11.069 6.473 18.476 -0.4077 -0.0073 0.0836 - 594POPE O2232021 10.977 6.394 18.465 -0.5465 0.3176 -1.0234 - 594POPE C2232022 11.157 6.504 18.356 -0.3396 -0.1237 0.0931 - 594POPE H2R32023 11.230 6.584 18.379 0.1723 0.3756 -3.2442 - 594POPE H2S32024 11.224 6.417 18.339 -1.3795 -1.1668 1.3122 - 594POPE C332025 10.952 6.655 18.727 0.1440 -0.0297 -0.4263 - 594POPE HX32026 11.020 6.739 18.754 -0.1064 0.3364 -0.9347 - 594POPE HY32027 10.896 6.620 18.816 -0.0170 1.6628 0.1558 - 594POPE O3132028 10.861 6.682 18.620 0.4013 0.5832 -0.4951 - 594POPE C3132029 10.791 6.796 18.619 -0.5719 -0.0039 0.1737 - 594POPE O3232030 10.820 6.891 18.690 -0.5517 -0.2640 0.5239 - 594POPE C3232031 10.663 6.792 18.537 -0.1254 0.7356 -0.5561 - 594POPE H2X32032 10.592 6.736 18.601 -0.9443 0.3227 -1.8254 - 594POPE H2Y32033 10.630 6.896 18.518 1.0694 1.7807 2.9893 - 594POPE C2332034 11.077 6.534 18.229 0.1697 -0.1267 -0.2404 - 594POPE H3R32035 11.026 6.440 18.200 1.6335 -1.1187 0.3663 - 594POPE H3S32036 11.001 6.609 18.257 1.9956 1.6569 -0.0965 - 594POPE C2432037 11.164 6.556 18.104 -0.1295 0.0403 -0.4247 - 594POPE H4R32038 11.218 6.652 18.114 0.9218 -0.5768 -0.2829 - 594POPE H4S32039 11.105 6.570 18.011 -0.2649 -1.8011 -0.6337 - 594POPE C2532040 11.270 6.450 18.072 0.5209 0.4141 0.4994 - 594POPE H5R32041 11.335 6.435 18.161 1.3660 2.2738 0.1999 - 594POPE H5S32042 11.335 6.483 17.988 -0.7819 -2.0733 -1.4967 - 594POPE C2632043 11.219 6.313 18.026 0.0913 0.7046 0.0714 - 594POPE H6R32044 11.175 6.265 18.116 4.6238 -2.1598 0.7984 - 594POPE H6S32045 11.309 6.250 18.009 0.3493 0.8039 1.0548 - 594POPE C2732046 11.128 6.290 17.906 0.2428 0.3523 0.0363 - 594POPE H7R32047 11.168 6.356 17.825 2.9153 2.7750 3.2917 - 594POPE H7S32048 11.028 6.336 17.924 1.0590 1.7674 0.9545 - 594POPE C2832049 11.106 6.144 17.866 -0.0554 0.5783 -0.6580 - 594POPE H8R32050 11.035 6.157 17.782 0.4584 1.0680 -1.0241 - 594POPE H8S32051 11.045 6.083 17.936 1.3159 -1.1668 -0.9894 - 594POPE C2932052 11.224 6.064 17.820 -0.0390 -0.0013 0.3744 - 594POPE H9132053 11.279 6.048 17.914 -1.3999 0.6741 1.3138 - 594POPE C21032054 11.254 6.012 17.700 0.0829 0.4033 0.2416 - 594POPE H10132055 11.347 5.955 17.687 0.4900 1.9418 -3.8017 - 594POPE C21132056 11.184 6.042 17.571 -0.1238 -0.2142 0.1983 - 594POPE H11R32057 11.197 5.972 17.485 -0.7414 1.1291 -0.9893 - 594POPE H11S32058 11.078 6.024 17.598 -0.5265 2.5376 0.4631 - 594POPE C21232059 11.190 6.189 17.530 -0.1985 -0.3342 -0.2541 - 594POPE H12R32060 11.131 6.200 17.436 -0.6750 1.0491 0.2064 - 594POPE H12S32061 11.150 6.262 17.604 -2.1700 -0.2228 -1.4437 - 594POPE C21332062 11.336 6.223 17.498 -0.3119 0.2113 -0.2121 - 594POPE H13R32063 11.385 6.153 17.427 -0.3157 0.2504 -0.2438 - 594POPE H13S32064 11.402 6.218 17.587 -0.5335 -0.8874 -0.1008 - 594POPE C21432065 11.329 6.364 17.439 0.1875 0.3405 0.0369 - 594POPE H14R32066 11.266 6.352 17.348 -0.0892 3.5313 -0.2187 - 594POPE H14S32067 11.283 6.439 17.507 -1.5618 -1.3078 0.6966 - 594POPE C21532068 11.459 6.409 17.372 0.5367 -0.2220 0.3538 - 594POPE H15R32069 11.485 6.337 17.292 -3.0212 -0.3856 -0.6810 - 594POPE H15S32070 11.534 6.417 17.454 -0.4738 -2.6446 1.5180 - 594POPE C21632071 11.441 6.549 17.313 -0.0712 -0.4514 -0.0314 - 594POPE H16R32072 11.406 6.614 17.396 0.9999 0.5715 -0.3800 - 594POPE H16S32073 11.370 6.554 17.228 -1.2045 0.5663 0.9930 - 594POPE C21732074 11.578 6.594 17.259 -0.0715 0.0189 0.3393 - 594POPE H17R32075 11.657 6.603 17.337 -0.7448 0.2792 0.9923 - 594POPE H17S32076 11.622 6.513 17.198 0.6326 -0.1412 1.0647 - 594POPE C21832077 11.576 6.727 17.184 0.5341 0.0595 0.3975 - 594POPE H18R32078 11.677 6.767 17.159 1.8810 -3.3575 0.3838 - 594POPE H18S32079 11.524 6.800 17.249 -1.3758 0.4372 -1.5122 - 594POPE H18T32080 11.521 6.707 17.089 -0.5996 -1.9411 1.4631 - 594POPE C3332081 10.674 6.720 18.402 0.7096 -0.0974 -0.0551 - 594POPE H3X32082 10.720 6.621 18.419 0.2948 -0.1581 0.6621 - 594POPE H3Y32083 10.570 6.701 18.371 1.5448 -2.3219 -1.5230 - 594POPE C3432084 10.753 6.802 18.299 -0.0740 1.0584 0.2779 - 594POPE H4X32085 10.713 6.905 18.285 0.5229 1.2521 -0.0257 - 594POPE H4Y32086 10.863 6.806 18.317 -0.3551 4.3164 1.4267 - 594POPE C3532087 10.740 6.730 18.165 0.2293 0.6080 0.4933 - 594POPE H5X32088 10.635 6.704 18.139 0.8078 0.7021 -1.9715 - 594POPE H5Y32089 10.782 6.628 18.159 -0.0923 0.6547 -2.4538 - 594POPE C3632090 10.803 6.799 18.044 0.3983 -0.3846 0.0196 - 594POPE H6X32091 10.914 6.792 18.047 0.5789 0.2278 -4.0617 - 594POPE H6Y32092 10.794 6.908 18.062 0.6734 -0.4753 0.7086 - 594POPE C3732093 10.757 6.768 17.901 0.4935 -0.5104 0.0066 - 594POPE H7X32094 10.816 6.836 17.836 0.5612 0.1741 0.8043 - 594POPE H7Y32095 10.649 6.777 17.877 0.7196 -1.9885 -1.6446 - 594POPE C3832096 10.817 6.632 17.862 0.3206 -0.5677 -0.0316 - 594POPE H8X32097 10.765 6.558 17.926 0.3616 -1.3577 -0.9079 - 594POPE H8Y32098 10.924 6.616 17.882 0.3297 2.2680 2.2363 - 594POPE C3932099 10.802 6.590 17.715 0.1786 0.6554 -0.3864 - 594POPE H9X32100 10.840 6.671 17.650 -1.8789 -2.0951 -5.0415 - 594POPE H9Y32101 10.878 6.512 17.692 -0.2777 -0.9220 3.3541 - 594POPE C31032102 10.660 6.548 17.677 -0.0032 0.4494 0.5177 - 594POPE H10X32103 10.628 6.476 17.755 -0.3051 -1.3812 -1.3112 - 594POPE H10Y32104 10.580 6.626 17.678 -3.6344 -3.2537 1.3205 - 594POPE C31132105 10.665 6.463 17.550 -0.4370 0.2678 0.6180 - 594POPE H11X32106 10.754 6.399 17.570 -0.9187 -0.9283 -1.0426 - 594POPE H11Y32107 10.580 6.391 17.541 1.0813 -1.4631 0.2370 - 594POPE C31232108 10.686 6.528 17.414 -0.1996 -0.8496 0.1161 - 594POPE H12X32109 10.589 6.557 17.367 0.5477 1.3942 -0.0472 - 594POPE H12Y32110 10.740 6.623 17.433 -1.4952 -0.5023 2.1079 - 594POPE C31332111 10.765 6.431 17.326 0.3764 -0.3568 0.0741 - 594POPE H13X32112 10.851 6.395 17.387 0.4970 3.4462 2.1631 - 594POPE H13Y32113 10.694 6.348 17.308 2.1482 -2.0531 0.8969 - 594POPE C31432114 10.797 6.489 17.188 -0.2647 0.4957 0.2805 - 594POPE H14X32115 10.876 6.567 17.191 -2.4503 2.9084 -3.9946 - 594POPE H14Y32116 10.705 6.540 17.153 -0.2144 0.8350 0.6512 - 594POPE C31532117 10.823 6.377 17.087 0.1688 0.3680 0.5189 - 594POPE H15X32118 10.884 6.439 17.018 2.1359 -1.8755 0.2032 - 594POPE H15Y32119 10.727 6.344 17.044 2.8930 -3.5876 -2.5832 - 594POPE C31632120 10.910 6.270 17.154 0.3504 -0.0000 -0.2919 - 594POPE H16X32121 10.960 6.242 17.059 4.5224 3.5150 0.8378 - 594POPE H16Y32122 10.864 6.179 17.197 2.2254 0.1512 2.0494 - 594POPE H16Z32123 10.996 6.306 17.216 -0.5931 0.3548 0.8097 - 595POPE N32124 8.281 4.068 18.217 0.2696 -0.2404 0.0472 - 595POPE HN132125 8.317 4.124 18.297 -0.9081 -0.7470 0.9473 - 595POPE HN232126 8.244 4.130 18.142 0.8437 0.3805 0.2881 - 595POPE HN332127 8.366 4.020 18.182 -0.0198 -0.4021 -0.4111 - 595POPE C1232128 8.176 3.972 18.268 0.6973 -0.4123 0.6211 - 595POPE H12A32129 8.227 3.903 18.339 2.0281 -1.2145 -1.1148 - 595POPE H12B32130 8.132 3.927 18.177 1.6495 0.2817 -0.1908 - 595POPE C1132131 8.065 4.045 18.344 0.6196 -0.0858 0.1850 - 595POPE H11A32132 8.009 3.970 18.402 -0.1532 0.1290 -0.2670 - 595POPE H11B32133 8.105 4.126 18.409 -0.1948 -1.7064 2.7026 - 595POPE P32134 7.834 4.108 18.246 0.1330 0.2393 0.0619 - 595POPE O1332135 7.780 3.985 18.184 0.0443 0.1358 0.3536 - 595POPE O1432136 7.790 4.149 18.381 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601POPE O1332885 0.275 16.265 18.894 -0.3610 -0.1342 -0.0959 - 601POPE O1432886 0.495 16.145 18.860 -0.4827 -0.3279 -0.0481 - 601POPE O1132887 0.327 16.116 18.691 0.1201 0.1079 -0.2079 - 601POPE O1232888 0.295 16.011 18.917 -0.4893 -0.3198 -0.2691 - 601POPE C132889 0.238 16.191 18.608 -0.0731 0.3273 0.1900 - 601POPE HA32890 0.139 16.190 18.656 0.2627 0.9178 0.8885 - 601POPE HB32891 0.269 16.297 18.601 0.4753 0.0439 -1.9108 - 601POPE C232892 0.226 16.124 18.470 -0.3474 -0.2552 0.4897 - 601POPE HS32893 0.326 16.093 18.433 -1.2698 -2.1224 -0.4506 - 601POPE O2132894 0.193 16.222 18.371 0.6445 0.0440 0.4606 - 601POPE C2132895 0.068 16.267 18.354 0.7187 0.3090 0.6210 - 601POPE O2232896 -0.020 16.248 18.437 -0.2803 -1.0546 -0.7625 - 601POPE C2232897 0.055 16.323 18.214 0.1835 -0.3037 0.4070 - 601POPE H2R32898 0.156 16.343 18.173 -0.7139 4.0056 0.2018 - 601POPE H2S32899 0.005 16.251 18.146 -0.3907 1.3809 -0.9718 - 601POPE C332900 0.153 15.988 18.471 -0.3861 -0.2394 0.1186 - 601POPE HX32901 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0.1378 -0.7511 - 601POPE C3632965 0.087 16.121 17.750 -0.1339 -0.3395 -0.1188 - 601POPE H6X32966 0.152 16.050 17.694 -0.0983 0.2422 -0.8130 - 601POPE H6Y32967 -0.015 16.076 17.748 -0.3818 0.2629 -0.9257 - 601POPE C3732968 0.095 16.252 17.672 -0.2417 -0.3080 -0.0816 - 601POPE H7X32969 0.198 16.293 17.676 -0.0559 -0.5970 -1.9893 - 601POPE H7Y32970 0.074 16.233 17.565 0.5989 -0.6374 -0.1767 - 601POPE C3832971 0.000 16.365 17.714 0.1660 0.0182 -0.0302 - 601POPE H8X32972 0.023 16.392 17.819 1.6163 -0.8380 -0.1185 - 601POPE H8Y32973 -0.101 16.320 17.723 0.5545 -1.1094 -1.3933 - 601POPE C3932974 0.015 16.491 17.628 0.0641 -0.2526 -0.4517 - 601POPE H9X32975 0.115 16.532 17.655 0.0422 -0.4732 -0.0137 - 601POPE H9Y32976 -0.058 16.567 17.664 2.2399 2.4413 -1.6467 - 601POPE C31032977 0.003 16.484 17.476 0.0020 0.2278 -0.4641 - 601POPE H10X32978 0.034 16.581 17.431 -0.0625 -0.0569 -1.1106 - 601POPE H10Y32979 0.060 16.399 17.432 1.1652 1.7714 -1.9551 - 601POPE C31132980 -0.141 16.456 17.435 0.1269 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602POPE C21833077 3.501 13.584 16.074 0.1106 0.1569 0.5265 - 602POPE H18R33078 3.548 13.661 16.009 0.4323 -1.5989 -1.3370 - 602POPE H18S33079 3.414 13.535 16.026 -0.0591 -1.1112 2.0883 - 602POPE H18T33080 3.465 13.639 16.163 -2.2843 -2.2546 1.0656 - 602POPE C3333081 3.063 14.028 17.389 0.1648 -0.3909 0.2785 - 602POPE H3X33082 2.953 14.015 17.403 -0.0241 0.2220 -0.7043 - 602POPE H3Y33083 3.112 13.928 17.386 -1.1879 -1.0671 0.3193 - 602POPE C3433084 3.095 14.070 17.246 -0.8205 -0.0335 0.1720 - 602POPE H4X33085 3.202 14.053 17.225 -0.3448 -0.4285 2.9318 - 602POPE H4Y33086 3.042 14.004 17.173 -1.4412 0.7110 -0.0666 - 602POPE C3533087 3.072 14.220 17.224 0.2036 0.0500 -0.3128 - 602POPE H5X33088 3.138 14.275 17.293 -0.2430 0.6231 -0.3476 - 602POPE H5Y33089 2.966 14.245 17.245 0.5553 0.0694 1.3863 - 602POPE C3633090 3.092 14.262 17.078 0.1832 0.1816 -0.2789 - 602POPE H6X33091 3.087 14.373 17.067 3.2748 0.5690 2.0180 - 602POPE H6Y33092 3.195 14.234 17.049 0.3567 0.6267 -0.0854 - 602POPE 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0.8401 -0.8043 1.4338 - 620POPE H5S35292 5.932 13.804 17.445 1.8974 1.1319 -0.9355 - 620POPE C2635293 5.861 13.835 17.246 0.3261 -0.0161 -0.0444 - 620POPE H6R35294 5.767 13.777 17.231 -1.3582 2.1304 2.3055 - 620POPE H6S35295 5.852 13.919 17.174 -0.5109 0.0608 0.1583 - 620POPE C2735296 5.979 13.748 17.203 0.5741 -0.0264 0.6538 - 620POPE H7R35297 5.999 13.648 17.247 0.4729 -0.7387 -0.8784 - 620POPE H7S35298 6.067 13.812 17.226 -0.0192 0.9841 0.0646 - 620POPE C2835299 5.988 13.740 17.050 -0.3551 0.7413 0.5608 - 620POPE H8R35300 6.095 13.720 17.027 -1.0888 0.0236 -2.2971 - 620POPE H8S35301 5.974 13.839 17.002 -1.6745 -0.1354 -0.8761 - 620POPE C2935302 5.913 13.630 16.980 0.6131 0.3842 0.1150 - 620POPE H9135303 5.831 13.591 17.043 1.8534 -0.9714 0.8929 - 620POPE C21035304 5.922 13.579 16.857 -0.4685 0.2236 0.0812 - 620POPE H10135305 5.855 13.499 16.823 -0.7942 -0.0031 1.2988 - 620POPE C21135306 6.017 13.615 16.746 0.0331 -0.2401 0.3788 - 620POPE H11R35307 6.094 13.689 16.778 0.6772 -0.0633 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620POPE H16Y35372 4.826 13.511 15.899 -1.1229 0.4535 -1.0047 - 620POPE H16Z35373 4.693 13.617 15.932 0.0896 2.2899 1.4334 - 621POPE N35374 2.795 3.879 17.147 0.1637 -0.2641 1.0531 - 621POPE HN135375 2.731 3.849 17.224 2.0257 0.3747 2.8678 - 621POPE HN235376 2.763 3.967 17.103 -0.3669 -1.1460 -0.3441 - 621POPE HN335377 2.881 3.908 17.198 0.6118 -0.2300 0.2575 - 621POPE C1235378 2.825 3.752 17.071 -0.4259 0.1426 0.1541 - 621POPE H12A35379 2.900 3.766 16.990 -0.0752 -0.9951 0.2743 - 621POPE H12B35380 2.728 3.720 17.027 -0.5579 1.8244 -0.8031 - 621POPE C1135381 2.890 3.654 17.168 0.2179 0.2878 -0.1279 - 621POPE H11A35382 2.990 3.697 17.194 0.3906 0.6854 -1.4264 - 621POPE H11B35383 2.834 3.645 17.264 0.8009 0.6915 0.2519 - 621POPE P35384 2.797 3.416 17.112 -0.0649 0.1770 -0.1879 - 621POPE O1335385 2.844 3.308 17.201 -0.2014 -0.5065 -0.9523 - 621POPE O1435386 2.668 3.479 17.149 -0.2722 -0.4920 0.2305 - 621POPE O1135387 2.791 3.365 16.961 -0.8188 -0.4903 0.0635 - 621POPE O1235388 2.909 3.530 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9.720 17.675 0.2177 -0.2895 0.2482 - 630POPE HS36518 6.160 9.778 17.707 1.6040 0.3904 2.8348 - 630POPE O2136519 6.227 9.653 17.550 0.2046 -0.1506 0.1625 - 630POPE C2136520 6.109 9.593 17.529 -0.0816 0.4686 -0.0312 - 630POPE O2236521 6.009 9.610 17.596 -0.0022 0.3629 0.1332 - 630POPE C2236522 6.106 9.525 17.393 -0.0759 -0.0995 0.2553 - 630POPE H2R36523 6.077 9.613 17.332 1.8513 -0.5993 -1.3585 - 630POPE H2S36524 6.200 9.479 17.356 0.6917 2.5621 -1.0505 - 630POPE C336525 6.361 9.824 17.661 0.0384 -0.1618 -0.2656 - 630POPE HX36526 6.446 9.774 17.609 -0.0954 0.5183 -1.1415 - 630POPE HY36527 6.393 9.857 17.762 -0.7589 0.4638 -0.2200 - 630POPE O3136528 6.317 9.945 17.599 0.0465 -0.1547 -0.2636 - 630POPE C3136529 6.358 9.961 17.473 0.4151 -0.1368 -0.1397 - 630POPE O3236530 6.411 9.876 17.403 -0.0112 -0.0460 -0.5735 - 630POPE C3236531 6.318 10.102 17.433 -0.2690 -0.2725 0.0645 - 630POPE H2X36532 6.218 10.124 17.476 -0.7089 0.3261 -1.2448 - 630POPE H2Y36533 6.390 10.173 17.480 -2.4841 1.5127 0.7477 - 630POPE C2336534 5.994 9.421 17.392 -0.1604 0.0138 -0.4677 - 630POPE H3R36535 6.017 9.342 17.467 -1.3939 -0.6181 -0.7362 - 630POPE H3S36536 5.897 9.469 17.416 1.8253 4.2770 -0.9602 - 630POPE C2436537 5.969 9.378 17.247 -0.1178 -0.0368 -0.4676 - 630POPE H4R36538 5.952 9.473 17.192 1.3574 0.2080 -0.5172 - 630POPE H4S36539 5.877 9.319 17.229 -0.8529 1.1256 -0.5432 - 630POPE C2536540 6.085 9.298 17.187 0.3085 -0.0859 0.4374 - 630POPE H5R36541 6.187 9.338 17.204 0.9544 -1.6378 0.2118 - 630POPE H5S36542 6.078 9.301 17.076 -1.3933 1.0164 0.5599 - 630POPE C2636543 6.089 9.154 17.237 0.0033 -0.0779 0.4647 - 630POPE H6R36544 6.065 9.151 17.345 0.7491 0.6506 0.6487 - 630POPE H6S36545 6.188 9.109 17.214 -0.2389 0.2934 -1.3374 - 630POPE C2736546 5.992 9.053 17.176 0.4044 -0.2753 0.1541 - 630POPE H7R36547 5.968 8.987 17.263 0.7274 -0.0889 0.3833 - 630POPE H7S36548 5.895 9.097 17.145 0.5728 0.0998 0.1560 - 630POPE C2836549 6.055 8.964 17.068 0.1550 0.1209 -0.3256 - 630POPE H8R36550 6.151 8.927 17.109 0.3164 0.4254 -0.4304 - 630POPE H8S36551 5.985 8.880 17.053 -1.3021 1.6537 -2.0921 - 630POPE C2936552 6.072 9.044 16.942 -0.1515 -0.0716 -0.4804 - 630POPE H9136553 6.028 9.144 16.955 -0.2026 -0.0488 -0.8240 - 630POPE C21036554 6.089 8.991 16.820 0.7116 0.0926 -0.4360 - 630POPE H10136555 6.084 9.047 16.725 0.2321 0.5626 -0.1402 - 630POPE C21136556 6.138 8.850 16.802 -0.7427 -0.4555 -0.1573 - 630POPE H11R36557 6.246 8.834 16.780 -0.3740 -0.6054 1.7358 - 630POPE H11S36558 6.125 8.790 16.894 1.9879 -0.6250 0.1282 - 630POPE C21236559 6.061 8.785 16.686 -0.2818 0.0447 -0.7444 - 630POPE H12R36560 6.082 8.677 16.699 -0.8207 -0.1018 -1.0495 - 630POPE H12S36561 5.953 8.788 16.712 -0.0435 -2.2976 0.5484 - 630POPE C21336562 6.083 8.837 16.544 0.2240 0.1019 -0.6471 - 630POPE H13R36563 6.054 8.748 16.484 -2.0853 0.5331 -0.1994 - 630POPE H13S36564 6.016 8.922 16.520 -0.5824 -0.0528 1.0149 - 630POPE C21436565 6.222 8.880 16.496 0.4120 -0.0548 -0.2464 - 630POPE H14R36566 6.259 8.951 16.573 0.0662 -2.2580 1.9911 - 630POPE H14S36567 6.213 8.946 16.407 2.1749 1.1323 0.4648 - 630POPE C21536568 6.326 8.771 16.468 0.3388 -0.2055 0.0588 - 630POPE H15R36569 6.300 8.673 16.514 -0.8425 0.0978 0.0270 - 630POPE H15S36570 6.422 8.804 16.514 -0.1637 3.1925 -1.2540 - 630POPE C21636571 6.365 8.745 16.323 -0.1952 -0.9949 0.0497 - 630POPE H16R36572 6.274 8.720 16.264 -0.0754 -0.4143 -0.3800 - 630POPE H16S36573 6.413 8.839 16.287 -2.9915 0.1683 -0.6735 - 630POPE C21736574 6.479 8.644 16.307 0.6461 -0.0516 0.0679 - 630POPE H17R36575 6.545 8.688 16.384 -0.4798 0.7387 0.5723 - 630POPE H17S36576 6.446 8.544 16.342 -0.1166 -0.6784 -2.3816 - 630POPE C21836577 6.558 8.641 16.176 -0.1573 0.3411 -0.4217 - 630POPE H18R36578 6.655 8.589 16.192 0.3356 1.2739 -0.4139 - 630POPE H18S36579 6.590 8.743 16.147 -0.5706 0.8071 0.7792 - 630POPE H18T36580 6.506 8.577 16.101 0.3467 2.7593 -2.8717 - 630POPE C3336581 6.310 10.129 17.283 -0.6488 0.1690 0.1629 - 630POPE H3X36582 6.225 10.076 17.234 -1.9845 0.9368 1.6733 - 630POPE H3Y36583 6.292 10.237 17.267 -0.9246 0.5080 2.8456 - 630POPE C3436584 6.443 10.116 17.208 -0.4669 0.7463 0.3691 - 630POPE H4X36585 6.492 10.016 17.215 -0.6529 0.4631 -2.3682 - 630POPE H4Y36586 6.518 10.184 17.254 -0.1339 0.7766 -0.2026 - 630POPE C3536587 6.420 10.128 17.057 0.1110 -0.5082 0.2033 - 630POPE H5X36588 6.511 10.098 17.002 0.4290 1.2496 -0.2313 - 630POPE H5Y36589 6.348 10.047 17.031 0.9913 -1.1509 -0.2475 - 630POPE C3636590 6.363 10.256 16.996 0.0032 -0.7318 -0.1895 - 630POPE H6X36591 6.277 10.288 17.058 0.5828 0.1880 0.1543 - 630POPE H6Y36592 6.445 10.331 16.996 -0.8977 0.2454 0.2192 - 630POPE C3736593 6.311 10.239 16.853 -0.1070 -0.1368 -0.2057 - 630POPE H7X36594 6.235 10.161 16.836 0.4141 -0.2345 -2.1409 - 630POPE H7Y36595 6.258 10.336 16.841 0.1085 -0.0335 -0.3128 - 630POPE C3836596 6.421 10.232 16.746 -0.4382 0.4501 -0.5798 - 630POPE H8X36597 6.477 10.136 16.743 1.0823 1.2821 0.6964 - 630POPE H8Y36598 6.497 10.313 16.749 -0.8131 0.7362 1.3253 - 630POPE 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1.8324 0.8139 - 666POPE H8Y41098 3.840 4.436 15.767 2.9063 -0.5040 -0.2577 - 666POPE C3941099 4.000 4.555 15.683 0.3927 0.5604 0.4091 - 666POPE H9X41100 4.022 4.664 15.673 -1.1676 0.7162 -1.3428 - 666POPE H9Y41101 4.078 4.515 15.752 -0.1380 2.2631 2.0076 - 666POPE C31041102 4.002 4.491 15.544 0.7486 -0.7566 1.0160 - 666POPE H10X41103 4.002 4.382 15.567 -0.3721 -0.9827 -0.0400 - 666POPE H10Y41104 3.917 4.532 15.485 0.3811 0.6751 2.5435 - 666POPE C31141105 4.140 4.499 15.480 0.2548 -0.1390 0.0341 - 666POPE H11X41106 4.153 4.604 15.446 0.0313 -0.3521 -0.7118 - 666POPE H11Y41107 4.213 4.482 15.563 1.5740 -2.3271 -1.5794 - 666POPE C31241108 4.163 4.403 15.364 0.6559 -0.2152 0.1718 - 666POPE H12X41109 4.138 4.300 15.396 -0.1348 0.0123 0.2748 - 666POPE H12Y41110 4.273 4.410 15.347 0.6089 1.2056 0.4837 - 666POPE C31341111 4.094 4.435 15.231 -0.4405 -0.4110 0.6976 - 666POPE H13X41112 4.138 4.533 15.204 0.2462 -0.8044 0.3706 - 666POPE H13Y41113 3.983 4.442 15.238 -0.5916 -2.3031 0.3400 - 666POPE 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667POPE C2241147 0.413 9.900 17.372 -0.1845 0.1898 0.4743 - 667POPE H2R41148 0.370 9.880 17.473 1.9852 -4.8948 0.4255 - 667POPE H2S41149 0.406 10.009 17.352 0.2768 0.2075 0.4376 - 667POPE C341150 0.762 9.631 17.273 0.4098 0.1845 0.2488 - 667POPE HX41151 0.862 9.585 17.287 0.8700 1.0766 -0.0947 - 667POPE HY41152 0.695 9.549 17.241 -1.3408 2.3714 -1.7944 - 667POPE O3141153 0.778 9.736 17.176 0.4980 0.2722 0.3685 - 667POPE C3141154 0.733 9.720 17.052 -0.2179 0.4229 0.6126 - 667POPE O3241155 0.682 9.620 17.004 0.5321 0.3322 0.0063 - 667POPE C3241156 0.737 9.858 16.987 0.3711 -0.2054 -0.6931 - 667POPE H2X41157 0.707 9.932 17.065 1.5071 -0.3818 -0.0848 - 667POPE H2Y41158 0.843 9.881 16.963 0.0124 1.6937 -0.5003 - 667POPE C2341159 0.320 9.828 17.274 0.1386 -0.2271 0.4922 - 667POPE H3R41160 0.213 9.854 17.288 -0.6155 -2.7003 -0.6416 - 667POPE H3S41161 0.324 9.723 17.308 -0.8456 -0.4131 0.0456 - 667POPE C2441162 0.350 9.857 17.126 0.0219 -0.6122 0.3727 - 667POPE H4R41163 0.438 9.793 17.104 1.8981 2.9003 -2.3238 - 667POPE H4S41164 0.379 9.964 17.127 -2.1714 -0.0173 1.7880 - 667POPE C2541165 0.228 9.837 17.036 -0.2569 0.0651 0.6095 - 667POPE H5R41166 0.139 9.876 17.090 -0.5238 -2.8682 2.3079 - 667POPE H5S41167 0.221 9.728 17.013 -2.1957 -0.1305 2.1123 - 667POPE C2641168 0.241 9.891 16.894 -0.4330 0.2717 0.6643 - 667POPE H6R41169 0.142 9.874 16.847 1.2112 0.2799 -2.8582 - 667POPE H6S41170 0.312 9.835 16.829 0.6268 -0.4063 2.4267 - 667POPE C2741171 0.269 10.041 16.882 0.6886 -0.0069 -0.2819 - 667POPE H7R41172 0.183 10.098 16.924 -0.0913 0.6365 -2.7185 - 667POPE H7S41173 0.364 10.059 16.937 -0.8644 1.0235 2.0806 - 667POPE C2841174 0.278 10.073 16.733 0.3481 0.2021 -0.2699 - 667POPE H8R41175 0.345 10.008 16.673 -0.6565 -0.6784 -0.4167 - 667POPE H8S41176 0.176 10.038 16.707 0.6564 -1.7925 1.2380 - 667POPE C2941177 0.296 10.221 16.715 -0.7056 0.3946 0.1898 - 667POPE H9141178 0.293 10.281 16.808 -1.1245 2.6831 -1.3116 - 667POPE C21041179 0.362 10.283 16.616 -0.5964 -0.3640 -0.2028 - 667POPE H10141180 0.362 10.392 16.622 0.0075 -0.4692 1.7716 - 667POPE C21141181 0.389 10.216 16.484 0.2669 -0.3580 -0.0341 - 667POPE H11R41182 0.458 10.133 16.510 1.2293 1.0211 1.8945 - 667POPE H11S41183 0.304 10.150 16.457 1.1162 -1.9858 1.2162 - 667POPE C21241184 0.450 10.304 16.375 0.3279 0.2238 0.4823 - 667POPE H12R41185 0.452 10.266 16.270 -1.9719 0.1678 0.4428 - 667POPE H12S41186 0.380 10.390 16.364 0.3060 -0.3402 -4.0200 - 667POPE C21341187 0.592 10.354 16.402 0.6975 -0.3928 -0.3325 - 667POPE H13R41188 0.587 10.368 16.512 -2.7298 2.1944 -0.7953 - 667POPE H13S41189 0.651 10.272 16.355 2.0062 0.3533 0.0326 - 667POPE C21441190 0.624 10.478 16.319 -0.4022 -0.1143 -0.3546 - 667POPE H14R41191 0.530 10.532 16.293 -0.0672 1.4425 1.7213 - 667POPE H14S41192 0.698 10.544 16.369 -2.1654 -1.7032 4.4014 - 667POPE C21541193 0.691 10.437 16.187 0.0915 -0.1145 -0.1183 - 667POPE H15R41194 0.606 10.393 16.131 -1.2586 0.5486 1.3942 - 667POPE H15S41195 0.767 10.357 16.196 -0.5859 -0.6084 1.2231 - 667POPE C21641196 0.733 10.566 16.116 0.1096 0.0548 0.2007 - 667POPE H16R41197 0.807 10.625 16.173 -1.7689 2.9870 -0.3688 - 667POPE H16S41198 0.783 10.529 16.024 -1.3714 -3.2851 0.7230 - 667POPE C21741199 0.617 10.650 16.063 -0.2749 -0.5941 0.0220 - 667POPE H17R41200 0.614 10.734 16.136 1.1976 -0.8071 0.3010 - 667POPE H17S41201 0.522 10.597 16.086 -0.0245 0.3020 3.1790 - 667POPE C21841202 0.611 10.667 15.911 0.0597 0.2403 0.0935 - 667POPE H18R41203 0.709 10.701 15.870 -0.1123 0.8219 0.1596 - 667POPE H18S41204 0.582 10.577 15.853 -1.8829 0.9344 -0.0145 - 667POPE H18T41205 0.538 10.746 15.882 -0.2063 0.9004 2.5273 - 667POPE C3341206 0.659 9.884 16.858 -0.5454 0.0503 -0.0938 - 667POPE H3X41207 0.550 9.876 16.872 -0.2864 -3.6019 -0.1067 - 667POPE H3Y41208 0.664 9.993 16.837 -3.2063 0.0938 -0.4797 - 667POPE C3441209 0.718 9.823 16.730 -0.1088 -0.0424 0.1406 - 667POPE H4X41210 0.829 9.830 16.734 -0.1205 0.3416 -0.2392 - 667POPE H4Y41211 0.696 9.715 16.719 -0.5699 0.0596 0.0963 - 667POPE C3541212 0.654 9.893 16.610 0.2558 0.1554 0.0560 - 667POPE H5X41213 0.680 10.001 16.617 -1.2691 0.6007 -1.1438 - 667POPE H5Y41214 0.544 9.885 16.626 0.3535 1.0240 1.1754 - 667POPE C3641215 0.694 9.842 16.472 0.0265 0.0444 0.0286 - 667POPE H6X41216 0.632 9.752 16.446 -1.2606 1.5433 -2.1613 - 667POPE H6Y41217 0.801 9.813 16.480 -0.8594 -2.9480 1.3149 - 667POPE C3741218 0.664 9.951 16.369 0.3358 0.0791 -0.0211 - 667POPE H7X41219 0.556 9.977 16.377 0.0193 -0.9731 -0.8633 - 667POPE H7Y41220 0.717 10.041 16.406 0.2142 1.1387 -2.3833 - 667POPE C3841221 0.708 9.911 16.228 0.1495 -0.1910 -0.0049 - 667POPE H8X41222 0.645 9.826 16.193 -0.8397 1.7729 -3.0182 - 667POPE H8Y41223 0.686 9.995 16.159 0.8553 0.0111 0.0241 - 667POPE C3941224 0.859 9.894 16.217 0.2965 1.1694 -0.0450 - 667POPE H9X41225 0.872 9.800 16.274 -1.4187 1.4550 0.8130 - 667POPE H9Y41226 0.922 9.967 16.274 0.8302 1.5164 -1.0670 - 667POPE C31041227 0.914 9.881 16.075 0.1821 -0.0780 0.0377 - 667POPE H10X41228 0.834 9.831 16.016 0.3691 2.1875 -2.1720 - 667POPE H10Y41229 0.929 9.982 16.031 -0.6837 -0.1764 -0.4893 - 667POPE C31141230 1.040 9.793 16.080 -0.4070 -0.8884 0.5897 - 667POPE H11X41231 1.125 9.842 16.132 -0.5766 2.8527 -2.5992 - 667POPE H11Y41232 1.027 9.696 16.132 -2.1838 -0.4565 0.9757 - 667POPE C31241233 1.089 9.753 15.941 -0.0769 -0.3524 0.5487 - 667POPE H12X41234 1.027 9.681 15.885 0.9994 -2.1062 1.5965 - 667POPE H12Y41235 1.187 9.700 15.945 -0.1319 -0.5362 -0.5439 - 667POPE C31341236 1.103 9.873 15.847 0.4430 -0.5655 0.3649 - 667POPE H13X41237 0.996 9.898 15.828 0.6531 -0.9630 -1.4372 - 667POPE H13Y41238 1.155 9.953 15.903 0.4207 0.2468 -0.7878 - 667POPE C31441239 1.164 9.838 15.711 -0.3127 0.3571 -0.2145 - 667POPE H14X41240 1.114 9.748 15.669 -0.9238 0.9234 -0.6994 - 667POPE H14Y41241 1.271 9.820 15.735 -0.3282 -0.2297 -0.5643 - 667POPE C31541242 1.163 9.945 15.602 -0.0261 0.1335 -0.4365 - 667POPE H15X41243 1.196 10.041 15.648 -0.7559 0.2793 -0.2195 - 667POPE H15Y41244 1.055 9.957 15.578 -0.3003 0.2734 0.8371 - 667POPE C31641245 1.245 9.909 15.479 0.2865 -0.5506 -0.0372 - 667POPE H16X41246 1.218 9.806 15.448 1.7974 -1.0209 0.1832 - 667POPE H16Y41247 1.218 9.977 15.394 1.8387 -1.6080 -1.3816 - 667POPE H16Z41248 1.352 9.899 15.506 -0.0881 -0.7609 1.3625 - 668POPE N41249 4.428 0.789 18.021 0.5783 -0.3053 -0.4672 - 668POPE HN141250 4.456 0.833 17.930 0.5524 1.1466 0.2182 - 668POPE HN241251 4.395 0.867 18.081 1.0022 -1.0255 0.7050 - 668POPE HN341252 4.346 0.728 18.003 -0.0930 0.5125 -0.1515 - 668POPE C1241253 4.545 0.726 18.092 0.7040 -0.0886 -0.4739 - 668POPE H12A41254 4.614 0.677 18.021 -0.1182 -1.4691 -0.3053 - 668POPE H12B41255 4.502 0.645 18.154 0.2459 0.2808 -0.3064 - 668POPE C1141256 4.615 0.826 18.186 -0.1916 0.0623 0.0211 - 668POPE H11A41257 4.697 0.779 18.243 2.3842 0.4818 -3.2587 - 668POPE H11B41258 4.548 0.856 18.269 0.0869 1.1695 -0.1432 - 668POPE P41259 4.801 0.973 18.085 -0.0573 0.0384 0.3493 - 668POPE O1341260 4.874 0.922 18.203 0.5798 1.0033 0.3750 - 668POPE O1441261 4.813 1.116 18.051 -0.1164 0.0194 0.2466 - 668POPE O1141262 4.824 0.881 17.956 -0.2210 0.2896 0.1417 - 668POPE O1241263 4.646 0.947 18.116 -0.1301 0.0141 -0.0274 - 668POPE C141264 4.903 0.763 17.971 -0.6060 0.0596 0.3454 - 668POPE HA41265 5.011 0.789 17.967 -0.9536 1.4986 0.5990 - 668POPE HB41266 4.872 0.708 18.063 0.5105 -0.5521 0.3477 - 668POPE C241267 4.869 0.689 17.840 -0.0568 0.2290 0.0913 - 668POPE HS41268 4.760 0.664 17.837 -0.1694 0.9615 -1.7853 - 668POPE O2141269 4.947 0.571 17.817 -0.5336 -0.0134 -0.3076 - 668POPE C2141270 4.924 0.460 17.888 -0.0909 0.2212 0.2048 - 668POPE O2241271 4.841 0.452 17.977 -0.4541 -0.5388 -0.1954 - 668POPE C2241272 5.016 0.348 17.845 0.2684 0.5079 0.2372 - 668POPE H2R41273 5.084 0.320 17.928 -0.1617 -0.1835 0.3727 - 668POPE H2S41274 5.073 0.392 17.760 0.3043 0.7447 0.3900 - 668POPE C341275 4.882 0.787 17.722 -0.1101 0.1222 0.0042 - 668POPE HX41276 4.794 0.854 17.719 0.6158 1.1762 1.8859 - 668POPE HY41277 4.970 0.852 17.741 0.0462 0.3308 -1.4973 - 668POPE O3141278 4.907 0.720 17.598 0.2703 -0.0251 0.1432 - 668POPE C3141279 5.017 0.753 17.530 0.0553 0.1487 -0.0996 - 668POPE O3241280 5.106 0.831 17.560 0.2010 0.0636 -0.3178 - 668POPE C3241281 5.025 0.683 17.394 -0.5593 0.3199 -0.2294 - 668POPE H2X41282 4.922 0.697 17.355 -0.7822 2.5274 1.1089 - 668POPE H2Y41283 5.058 0.578 17.410 0.9425 0.7973 -0.2086 - 668POPE C2341284 4.932 0.228 17.800 0.3180 0.4702 0.2397 - 668POPE H3R41285 4.855 0.260 17.727 2.3661 -1.3380 -2.7326 - 668POPE H3S41286 5.004 0.157 17.754 0.7722 1.2320 -0.2063 - 668POPE C2441287 4.871 0.138 17.908 0.1390 0.1284 -0.1332 - 668POPE H4R41288 4.940 0.131 17.995 -0.0363 1.9855 0.1578 - 668POPE H4S41289 4.781 0.187 17.951 2.0822 2.7847 0.9381 - 668POPE C2541290 4.830 -0.001 17.861 0.4665 -0.0314 0.0404 - 668POPE H5R41291 4.752 -0.038 17.931 -0.7163 -1.7376 -2.1375 - 668POPE H5S41292 4.918 -0.069 17.862 0.2744 -0.2871 -0.3523 - 668POPE C2641293 4.763 0.003 17.723 0.4728 -0.2293 0.0373 - 668POPE H6R41294 4.690 0.087 17.721 -1.6447 -2.0543 -0.8542 - 668POPE H6S41295 4.841 0.015 17.645 1.4395 2.0572 1.3429 - 668POPE C2741296 4.700 -0.134 17.695 0.1715 -0.0511 -0.1674 - 668POPE H7R41297 4.768 -0.220 17.717 0.5421 0.7670 1.9349 - 668POPE H7S41298 4.674 -0.128 17.588 -1.0645 -0.4766 0.1113 - 668POPE C2841299 4.575 -0.163 17.778 0.2625 0.4808 0.1584 - 668POPE H8R41300 4.599 -0.152 17.886 -0.1676 -0.4723 0.3503 - 668POPE H8S41301 4.555 -0.272 17.769 0.7291 0.6823 -3.4964 - 668POPE C2941302 4.474 -0.061 17.732 -0.3275 -0.2992 -0.2796 - 668POPE H9141303 4.489 0.035 17.784 1.7853 -0.0417 -1.3666 - 668POPE C21041304 4.389 -0.075 17.630 0.0411 0.1920 -0.6572 - 668POPE H10141305 4.329 0.011 17.597 3.2801 2.3337 -0.9850 - 668POPE C21141306 4.372 -0.194 17.539 1.0242 -0.4020 -0.0687 - 668POPE H11R41307 4.467 -0.250 17.539 0.7393 -0.9058 2.2042 - 668POPE H11S41308 4.368 -0.159 17.433 1.2944 0.2383 0.1184 - 668POPE C21241309 4.253 -0.289 17.554 0.3731 0.4699 0.3037 - 668POPE H12R41310 4.272 -0.335 17.653 0.3931 0.2724 0.2133 - 668POPE H12S41311 4.236 -0.369 17.479 -2.5423 1.6147 -0.2807 - 668POPE C21341312 4.117 -0.218 17.554 0.3965 0.5216 0.0086 - 668POPE H13R41313 4.031 -0.288 17.561 0.9446 -0.1235 0.2482 - 668POPE H13S41314 4.110 -0.163 17.651 1.5319 1.3174 -0.3663 - 668POPE C21441315 4.085 -0.128 17.435 -1.0449 -0.2413 -0.1860 - 668POPE H14R41316 3.996 -0.062 17.447 -2.9954 -3.0168 0.6410 - 668POPE H14S41317 4.174 -0.065 17.412 -0.5011 -0.3927 1.4759 - 668POPE C21541318 4.074 -0.215 17.310 0.3605 -0.6646 -0.0304 - 668POPE H15R41319 3.985 -0.282 17.318 -0.0856 0.2140 2.2105 - 668POPE H15S41320 4.162 -0.281 17.296 1.4142 0.9619 -0.9957 - 668POPE C21641321 4.046 -0.134 17.183 0.5110 0.2434 0.5273 - 668POPE H16R41322 3.985 -0.200 17.118 0.9952 0.9371 -0.6365 - 668POPE H16S41323 3.979 -0.048 17.202 1.8652 0.9102 2.3373 - 668POPE C21741324 4.175 -0.094 17.110 0.3957 -0.2613 0.0556 - 668POPE H17R41325 4.257 -0.169 17.114 0.4829 -0.1643 0.0375 - 668POPE H17S41326 4.210 -0.000 17.158 -0.6995 1.4602 -2.5209 - 668POPE C21841327 4.159 -0.061 16.962 -0.0005 0.0431 0.1690 - 668POPE H18R41328 4.241 0.000 16.918 -0.2447 0.2502 -0.0045 - 668POPE H18S41329 4.069 -0.001 16.937 0.7559 1.8751 1.7743 - 668POPE H18T41330 4.145 -0.155 16.905 -0.0625 -0.7265 1.4382 - 668POPE C3341331 5.127 0.742 17.297 -0.8665 0.5392 -0.4239 - 668POPE H3X41332 5.230 0.738 17.339 -1.0633 0.4006 0.0542 - 668POPE H3Y41333 5.111 0.843 17.253 0.7283 0.0380 -2.1536 - 668POPE C3441334 5.128 0.657 17.170 0.2258 -0.0349 -0.0291 - 668POPE H4X41335 5.026 0.670 17.127 -0.1080 1.0232 1.0672 - 668POPE H4Y41336 5.133 0.547 17.187 -0.2018 0.0452 0.6332 - 668POPE C3541337 5.214 0.715 17.058 -0.3088 0.0385 -0.4015 - 668POPE H5X41338 5.320 0.713 17.092 -0.4709 1.3403 0.2088 - 668POPE H5Y41339 5.195 0.822 17.033 -1.3844 -0.4953 -1.8727 - 668POPE C3641340 5.213 0.642 16.923 -0.3485 0.2840 -0.5421 - 668POPE H6X41341 5.235 0.534 16.939 2.3617 0.9201 0.0436 - 668POPE H6Y41342 5.113 0.655 16.876 -1.9395 -2.4917 2.0479 - 668POPE C3741343 5.308 0.712 16.826 0.5485 -0.2354 -0.0289 - 668POPE H7X41344 5.399 0.756 16.871 2.8033 -0.7719 -4.0415 - 668POPE H7Y41345 5.266 0.796 16.767 -1.4545 -0.9714 0.3187 - 668POPE C3841346 5.370 0.613 16.727 0.2992 0.0438 -0.4770 - 668POPE H8X41347 5.436 0.674 16.660 -0.5395 0.2201 -1.1377 - 668POPE H8Y41348 5.437 0.540 16.777 -0.0699 -0.1273 -0.2347 - 668POPE C3941349 5.265 0.540 16.643 -0.4383 0.0417 0.4401 - 668POPE H9X41350 5.189 0.482 16.699 -0.3121 -1.6135 -1.0858 - 668POPE H9Y41351 5.322 0.475 16.574 -0.2403 -1.0212 1.6103 - 668POPE C31041352 5.185 0.637 16.555 -0.5779 -0.0721 0.4446 - 668POPE H10X41353 5.235 0.736 16.545 -1.1374 0.2359 0.7164 - 668POPE H10Y41354 5.088 0.658 16.604 -0.2369 0.1726 1.0191 - 668POPE C31141355 5.163 0.577 16.416 -0.1552 0.0197 0.3467 - 668POPE H11X41356 5.262 0.553 16.372 -0.1620 -0.2595 0.4758 - 668POPE H11Y41357 5.106 0.481 16.419 2.0638 -1.2986 0.2263 - 668POPE C31241358 5.091 0.681 16.330 -0.3155 -0.2732 0.1216 - 668POPE H12X41359 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11.229 17.941 -0.0800 -0.1102 0.0432 - 673POPE H11A41882 4.772 11.321 17.932 1.3489 -1.0358 0.0563 - 673POPE H11B41883 4.662 11.234 18.041 1.1845 0.3130 0.6375 - 673POPE P41884 4.943 11.095 17.936 0.1685 0.1148 0.6336 - 673POPE O1341885 4.996 11.207 18.017 0.1292 0.2051 0.5414 - 673POPE O1441886 4.972 10.959 17.988 -0.0996 -0.0838 0.2696 - 673POPE O1141887 5.005 11.092 17.789 0.0040 -0.3867 0.5757 - 673POPE O1241888 4.784 11.106 17.926 0.2473 0.1471 -0.4625 - 673POPE C141889 5.077 11.208 17.747 -0.7748 -0.2650 -0.3890 - 673POPE HA41890 5.136 11.244 17.834 -0.8030 -0.1782 -0.3994 - 673POPE HB41891 5.156 11.168 17.679 0.0054 -1.7922 1.3986 - 673POPE C241892 4.981 11.305 17.677 -0.5237 0.0741 -0.2543 - 673POPE HS41893 4.882 11.302 17.727 1.5382 1.1044 3.8564 - 673POPE O2141894 4.981 11.257 17.542 0.4729 0.1169 -0.2802 - 673POPE C2141895 4.876 11.293 17.468 0.4219 0.5702 -0.0035 - 673POPE O2241896 4.777 11.348 17.512 0.2711 -0.1443 0.5652 - 673POPE C2241897 4.906 11.268 17.320 0.2299 -0.1310 0.0826 - 673POPE H2R41898 4.920 11.158 17.309 0.9183 0.0916 -1.3387 - 673POPE H2S41899 5.005 11.314 17.299 0.0325 -1.3252 -3.4319 - 673POPE C341900 5.060 11.437 17.678 -0.2706 -0.0939 0.5006 - 673POPE HX41901 5.151 11.420 17.617 -0.7006 -2.5957 0.5809 - 673POPE HY41902 5.094 11.468 17.780 1.4639 -2.0335 0.5265 - 673POPE O3141903 4.979 11.542 17.625 -0.2327 -0.3963 -0.1566 - 673POPE C3141904 5.039 11.644 17.564 -0.2333 -0.0261 0.4660 - 673POPE O3241905 5.157 11.673 17.573 -0.2080 0.1042 -0.2420 - 673POPE C3241906 4.943 11.723 17.476 0.6652 0.2259 -0.2920 - 673POPE H2X41907 4.868 11.770 17.543 -0.9609 -0.0779 -1.8681 - 673POPE H2Y41908 4.876 11.659 17.413 1.1369 0.0198 -0.5877 - 673POPE C2341909 4.802 11.329 17.227 0.3156 0.1316 0.1719 - 673POPE H3R41910 4.794 11.438 17.248 0.9309 0.6079 -1.9587 - 673POPE H3S41911 4.702 11.283 17.239 0.3128 0.3483 0.9120 - 673POPE C2441912 4.850 11.325 17.081 0.3352 0.3743 0.1543 - 673POPE H4R41913 4.960 11.322 17.076 0.5058 3.6521 1.9957 - 673POPE H4S41914 4.812 11.423 17.048 1.5652 0.5911 -0.5887 - 673POPE C2541915 4.797 11.213 16.991 0.0097 0.5696 0.1264 - 673POPE H5R41916 4.859 11.122 17.004 -0.3869 -0.2520 -3.4085 - 673POPE H5S41917 4.689 11.197 17.011 0.3267 -1.1256 0.4655 - 673POPE C2641918 4.809 11.253 16.843 0.1750 0.5235 0.1056 - 673POPE H6R41919 4.770 11.354 16.819 0.4215 -0.0864 -2.8211 - 673POPE H6S41920 4.917 11.255 16.819 -0.4578 -0.3432 -2.8055 - 673POPE C2741921 4.750 11.157 16.740 -0.6359 0.4977 0.5982 - 673POPE H7R41922 4.640 11.167 16.741 -0.6563 0.9512 -3.4639 - 673POPE H7S41923 4.785 11.055 16.766 -3.2214 -0.1299 1.6110 - 673POPE C2841924 4.796 11.190 16.597 -0.1362 -0.5926 0.4998 - 673POPE H8R41925 4.761 11.295 16.585 2.4792 0.2103 0.0663 - 673POPE H8S41926 4.906 11.195 16.582 -0.4898 0.3844 -1.7969 - 673POPE C2941927 4.735 11.119 16.480 0.1760 0.1861 -0.1436 - 673POPE H9141928 4.630 11.139 16.457 -0.0900 -1.4932 -0.4441 - 673POPE C21041929 4.800 11.043 16.389 0.5141 0.0158 0.2546 - 673POPE H10141930 4.733 10.995 16.317 0.9317 0.4429 -0.4092 - 673POPE C21141931 4.939 10.989 16.377 0.3347 -0.3158 -0.3635 - 673POPE H11R41932 4.967 10.944 16.474 0.4402 -0.9324 -0.6783 - 673POPE H11S41933 5.000 11.079 16.351 -0.6846 0.5183 0.1354 - 673POPE C21241934 4.953 10.890 16.261 -0.3147 -0.3895 -0.3709 - 673POPE H12R41935 4.876 10.811 16.259 -0.7879 0.0695 -0.0588 - 673POPE H12S41936 5.049 10.837 16.276 -0.5178 -0.4818 0.5708 - 673POPE C21341937 4.948 10.950 16.120 -0.1875 0.0759 -0.1876 - 673POPE H13R41938 4.969 11.060 16.122 -0.2490 0.0864 0.2475 - 673POPE H13S41939 4.852 10.942 16.065 0.8365 -1.7751 -1.7021 - 673POPE C21441940 5.066 10.898 16.038 -0.1684 -0.2994 0.0738 - 673POPE H14R41941 5.060 10.957 15.944 -0.2509 1.4589 1.1879 - 673POPE H14S41942 5.164 10.917 16.086 0.7401 2.1283 -2.7209 - 673POPE C21541943 5.074 10.747 16.013 0.2093 -0.3899 0.7096 - 673POPE H15R41944 5.073 10.686 16.105 -3.9769 -0.9911 0.2985 - 673POPE H15S41945 5.164 10.714 15.957 -1.3383 0.1245 -2.1574 - 673POPE C21641946 4.952 10.703 15.931 0.3837 -0.2504 0.3755 - 673POPE H16R41947 4.945 10.592 15.933 1.1285 -0.3116 -0.7478 - 673POPE H16S41948 4.858 10.742 15.976 -0.7167 0.9993 -2.9943 - 673POPE C21741949 4.948 10.755 15.788 0.4504 -0.5197 0.2733 - 673POPE H17R41950 5.051 10.740 15.751 0.0539 -0.1628 -1.0036 - 673POPE H17S41951 4.933 10.865 15.784 -2.0750 -0.9875 -4.1054 - 673POPE C21841952 4.842 10.694 15.696 0.4422 0.0484 -0.0932 - 673POPE H18R41953 4.737 10.721 15.723 0.3745 -0.9827 0.6572 - 673POPE H18S41954 4.847 10.583 15.691 2.3177 0.1628 -0.9034 - 673POPE H18T41955 4.856 10.728 15.591 0.5273 2.2943 0.6266 - 673POPE C3341956 5.012 11.830 17.392 0.2224 0.7742 0.0553 - 673POPE H3X41957 5.091 11.875 17.456 0.4243 -1.1601 1.1450 - 673POPE H3Y41958 4.945 11.910 17.353 0.6015 0.9602 -0.2334 - 673POPE C3441959 5.083 11.769 17.271 -0.1493 0.1941 0.1375 - 673POPE H4X41960 5.152 11.849 17.239 -0.6273 -0.2742 -2.1106 - 673POPE H4Y41961 5.150 11.687 17.304 -0.6077 0.0383 0.6688 - 673POPE C3541962 4.995 11.711 17.159 -0.0758 0.1670 0.0841 - 673POPE H5X41963 4.977 11.603 17.178 -0.7866 0.2353 -0.1847 - 673POPE H5Y41964 4.892 11.751 17.162 -0.1383 0.0885 -1.0155 - 673POPE C3641965 5.060 11.724 17.021 0.6529 0.1393 0.4391 - 673POPE H6X41966 5.163 11.765 17.029 0.9026 -0.4278 0.1037 - 673POPE H6Y41967 5.009 11.801 16.958 -0.6655 -0.3973 0.8350 - 673POPE C3741968 5.074 11.587 16.955 0.3685 0.1795 0.2921 - 673POPE H7X41969 5.127 11.521 17.028 1.7571 0.8589 -0.0963 - 673POPE H7Y41970 4.979 11.532 16.935 0.4913 -0.0487 0.3191 - 673POPE C3841971 5.151 11.584 16.823 -0.5528 -0.5708 -0.2267 - 673POPE H8X41972 5.246 11.637 16.843 -0.1493 -1.3552 -0.0468 - 673POPE H8Y41973 5.178 11.483 16.785 1.1232 0.4546 -1.7651 - 673POPE C3941974 5.083 11.659 16.707 -0.1468 -0.3534 -0.3313 - 673POPE H9X41975 5.153 11.674 16.622 0.0445 1.5837 0.1810 - 673POPE H9Y41976 5.042 11.757 16.738 0.2404 -0.3347 0.1303 - 673POPE C31041977 4.978 11.575 16.635 -0.1938 0.0043 -0.6716 - 673POPE H10X41978 4.904 11.542 16.712 -0.2795 1.1423 -0.2711 - 673POPE H10Y41979 5.036 11.491 16.592 -0.9500 -0.3396 -1.0202 - 673POPE C31141980 4.880 11.642 16.538 -0.7631 0.1194 -0.0085 - 673POPE H11X41981 4.847 11.742 16.572 0.8168 0.8063 -0.5406 - 673POPE H11Y41982 4.798 11.566 16.534 1.3101 -2.2086 1.1848 - 673POPE C31241983 4.938 11.663 16.398 -0.4766 -0.1444 0.0529 - 673POPE H12X41984 5.038 11.712 16.398 -0.7468 0.4157 1.1008 - 673POPE H12Y41985 4.871 11.728 16.337 2.1545 1.5672 -1.0432 - 673POPE C31341986 4.943 11.529 16.325 -0.2322 -0.2087 0.1821 - 673POPE H13X41987 5.024 11.467 16.367 -0.4754 -0.9441 -0.4329 - 673POPE H13Y41988 4.847 11.475 16.341 1.1160 -1.7986 2.7031 - 673POPE C31441989 4.960 11.551 16.174 -0.0985 0.0038 0.2173 - 673POPE H14X41990 5.038 11.628 16.160 1.1487 -1.7702 -2.6958 - 673POPE H14Y41991 4.859 11.591 16.153 0.2604 0.5540 -0.4643 - 673POPE C31541992 4.994 11.428 16.089 0.1878 0.1642 0.1141 - 673POPE H15X41993 5.092 11.400 16.133 0.4939 0.4766 -0.3720 - 673POPE H15Y41994 4.912 11.354 16.095 -0.2229 0.4575 -2.0031 - 673POPE C31641995 5.037 11.456 15.945 0.3068 0.0733 0.1252 - 673POPE H16X41996 5.117 11.533 15.936 0.6179 -0.1956 0.5633 - 673POPE H16Y41997 5.085 11.367 15.900 -0.4488 -0.2221 -0.0905 - 673POPE H16Z41998 4.951 11.483 15.880 0.1160 1.3053 0.8664 - 674POPE N41999 10.249 10.060 18.804 -0.5577 -0.1997 0.6271 - 674POPE HN142000 10.160 10.097 18.766 0.6977 0.3397 -1.8413 - 674POPE HN242001 10.241 10.008 18.894 -0.7170 0.5865 1.0717 - 674POPE HN342002 10.290 9.992 18.736 -1.0122 -0.6214 0.7933 - 674POPE C1242003 10.353 10.169 18.812 -0.3455 -0.3490 -0.0325 - 674POPE H12A42004 10.440 10.142 18.876 -1.4502 -0.5804 1.3868 - 674POPE H12B42005 10.391 10.172 18.708 -0.0410 -1.4469 0.0482 - 674POPE C1142006 10.286 10.301 18.853 -0.2074 -0.0805 -0.6785 - 674POPE H11A42007 10.237 10.284 18.952 0.0758 -1.4797 -0.7630 - 674POPE H11B42008 10.203 10.318 18.782 -1.3256 0.9845 0.8855 - 674POPE P42009 10.329 10.556 18.824 -0.0511 0.1188 -0.2762 - 674POPE O1342010 10.186 10.573 18.859 -0.0536 -0.2599 -0.0751 - 674POPE O1442011 10.421 10.654 18.885 -0.0616 -0.2043 0.2704 - 674POPE O1142012 10.361 10.546 18.668 0.0529 -0.1868 -0.2251 - 674POPE O1242013 10.378 10.409 18.865 -0.4694 0.0754 0.0961 - 674POPE C142014 10.261 10.565 18.568 0.0380 -0.0631 -0.1978 - 674POPE HA42015 10.287 10.498 18.483 0.4905 -1.2354 0.8806 - 674POPE HB42016 10.158 10.547 18.604 0.1801 0.7731 0.6193 - 674POPE C242017 10.265 10.704 18.501 -0.0936 0.1029 0.1387 - 674POPE HS42018 10.205 10.782 18.554 -0.9382 -0.3623 -0.1227 - 674POPE O2142019 10.221 10.694 18.365 -0.0127 0.2211 0.0983 - 674POPE C2142020 10.090 10.704 18.343 -0.0517 -0.3610 0.0375 - 674POPE O2242021 10.000 10.719 18.425 -0.0471 0.4092 -0.0980 - 674POPE C2242022 10.080 10.707 18.191 -0.2258 -0.2866 0.0423 - 674POPE H2R42023 10.051 10.810 18.160 -2.6330 -1.1927 -0.7076 - 674POPE H2S42024 10.181 10.682 18.152 0.5125 1.2563 0.9533 - 674POPE C342025 10.412 10.747 18.500 0.0540 -0.3946 0.5770 - 674POPE HX42026 10.443 10.774 18.603 -2.5775 -0.7362 1.4592 - 674POPE HY42027 10.474 10.658 18.474 1.3565 0.7377 -0.2163 - 674POPE O3142028 10.447 10.851 18.407 0.0272 -0.4898 0.4492 - 674POPE C3142029 10.411 10.974 18.443 0.6358 -0.2464 0.2037 - 674POPE O3242030 10.383 11.008 18.557 -0.0399 0.2805 -0.1158 - 674POPE C3242031 10.417 11.077 18.332 -0.0405 -0.3066 0.1254 - 674POPE H2X42032 10.397 11.174 18.383 -0.6837 -0.0298 -0.6406 - 674POPE H2Y42033 10.519 11.076 18.287 -0.5641 1.5201 -1.1288 - 674POPE C2342034 9.975 10.609 18.138 -0.3117 -0.1675 -0.0124 - 674POPE H3R42035 9.875 10.635 18.177 0.7424 2.6694 0.7783 - 674POPE H3S42036 9.978 10.506 18.180 -0.9900 -1.0806 -2.1869 - 674POPE C2442037 9.963 10.603 17.986 0.2574 0.3354 -0.0935 - 674POPE H4R42038 10.063 10.582 17.943 0.9019 -0.8366 1.9946 - 674POPE H4S42039 9.895 10.523 17.951 1.0553 0.5285 -2.0839 - 674POPE C2542040 9.904 10.728 17.919 0.6445 0.4392 -0.2385 - 674POPE H5R42041 9.875 10.700 17.815 0.9427 1.2966 -0.5535 - 674POPE H5S42042 9.988 10.800 17.910 1.2767 -0.1293 0.9824 - 674POPE C2642043 9.784 10.791 17.989 0.2257 -0.1168 -0.4645 - 674POPE H6R42044 9.710 10.714 18.019 0.7867 -0.1634 0.8172 - 674POPE H6S42045 9.816 10.836 18.085 1.4789 -1.1908 -0.3646 - 674POPE C2742046 9.732 10.904 17.900 0.3070 0.1789 -0.1148 - 674POPE H7R42047 9.727 10.862 17.798 0.9234 3.6385 -1.6175 - 674POPE H7S42048 9.814 10.977 17.882 2.2175 -1.8573 0.2868 - 674POPE C2842049 9.593 10.961 17.930 0.0884 -0.0947 -0.6232 - 674POPE H8R42050 9.596 11.021 18.024 0.5049 -0.7259 -0.2246 - 674POPE H8S42051 9.574 11.045 17.860 2.1276 -0.6652 -1.8555 - 674POPE C2942052 9.477 10.866 17.920 0.2197 -0.3393 0.1405 - 674POPE H9142053 9.456 10.813 18.014 -0.3765 1.1141 0.8418 - 674POPE C21042054 9.404 10.842 17.810 0.1864 0.1639 0.0501 - 674POPE H10142055 9.320 10.771 17.813 0.7376 -0.5091 -0.4707 - 674POPE C21142056 9.421 10.918 17.682 -0.7620 0.3582 0.0321 - 674POPE H11R42057 9.362 11.011 17.697 1.3268 1.6144 0.5139 - 674POPE H11S42058 9.528 10.946 17.665 -1.1973 0.2124 -2.9692 - 674POPE C21242059 9.375 10.832 17.564 0.4654 -0.4483 0.1316 - 674POPE H12R42060 9.423 10.733 17.572 -0.6983 -0.8184 2.7297 - 674POPE H12S42061 9.421 10.888 17.480 0.2064 0.9148 0.8760 - 674POPE C21342062 9.223 10.827 17.542 0.4608 0.2446 -0.0457 - 674POPE H13R42063 9.193 10.725 17.509 -1.0704 0.7212 -0.1395 - 674POPE H13S42064 9.162 10.857 17.629 -0.6744 -0.2154 -0.6726 - 674POPE C21442065 9.177 10.923 17.432 -0.2726 -0.4408 -0.3341 - 674POPE H14R42066 9.220 11.023 17.455 0.2440 -0.5968 -0.6297 - 674POPE H14S42067 9.067 10.927 17.442 -0.3079 -0.2589 -0.8049 - 674POPE C21542068 9.217 10.888 17.289 0.9567 0.5051 -0.2312 - 674POPE H15R42069 9.327 10.901 17.280 0.9901 0.7653 0.6532 - 674POPE H15S42070 9.194 10.780 17.277 1.5384 0.2398 1.0722 - 674POPE C21642071 9.139 10.956 17.176 -0.1814 0.4433 0.5232 - 674POPE H16R42072 9.174 11.061 17.169 1.4066 -0.0945 0.3484 - 674POPE H16S42073 9.032 10.951 17.207 -0.0154 -1.8365 0.7696 - 674POPE C21742074 9.160 10.891 17.040 0.4537 0.0874 0.7685 - 674POPE H17R42075 9.265 10.913 17.011 -0.0141 1.0604 -0.1810 - 674POPE H17S42076 9.155 10.783 17.065 -0.8677 -0.1323 -0.4573 - 674POPE C21842077 9.060 10.922 16.929 0.5676 -0.0767 0.6347 - 674POPE H18R42078 8.962 10.881 16.961 -0.9991 3.0225 -0.1679 - 674POPE H18S42079 9.062 11.030 16.902 2.7965 -0.3511 -0.3603 - 674POPE H18T42080 9.093 10.873 16.835 1.4334 -0.7563 1.2874 - 674POPE C3342081 10.309 11.041 18.230 -0.4986 0.1492 0.4489 - 674POPE H3X42082 10.343 10.959 18.164 -2.4954 -0.2232 -0.1338 - 674POPE H3Y42083 10.217 11.009 18.284 -0.1502 -1.1976 0.2200 - 674POPE C3442084 10.268 11.162 18.145 0.8544 0.3012 0.0136 - 674POPE H4X42085 10.225 11.245 18.205 0.6994 0.6888 -0.6222 - 674POPE H4Y42086 10.365 11.191 18.100 1.2098 0.5877 0.9621 - 674POPE C3542087 10.185 11.127 18.022 0.2692 1.0743 0.2123 - 674POPE H5X42088 10.081 11.097 18.049 1.8931 -3.9767 0.8737 - 674POPE H5Y42089 10.223 11.026 17.995 -0.3417 1.1882 -1.0643 - 674POPE C3642090 10.201 11.223 17.904 0.1963 0.4621 -0.3199 - 674POPE H6X42091 10.301 11.210 17.858 1.2374 0.1633 1.9965 - 674POPE H6Y42092 10.191 11.327 17.942 -0.7358 0.8024 -1.4995 - 674POPE C3742093 10.090 11.207 17.800 -0.4290 0.2826 0.3736 - 674POPE H7X42094 9.987 11.217 17.839 -0.7456 0.8502 -0.6036 - 674POPE H7Y42095 10.092 11.292 17.729 -0.0114 -0.2228 -0.2249 - 674POPE C3842096 10.099 11.066 17.739 0.1280 0.3319 0.3390 - 674POPE H8X42097 10.205 11.037 17.723 -0.6937 -1.5750 -1.6680 - 674POPE H8Y42098 10.050 10.988 17.801 -0.3100 0.8383 0.6240 - 674POPE C3942099 10.032 11.050 17.602 -0.0733 -0.3434 0.4920 - 674POPE H9X42100 10.085 11.119 17.534 -1.1088 -0.4892 -0.4535 - 674POPE H9Y42101 9.925 11.081 17.596 -0.0862 -0.4882 -0.0130 - 674POPE C31042102 10.056 10.909 17.547 0.2276 -0.2726 0.4511 - 674POPE H10X42103 10.157 10.866 17.566 -0.2197 -1.8786 -0.8753 - 674POPE H10Y42104 9.995 10.835 17.603 -0.8270 0.1464 -0.1405 - 674POPE C31142105 10.022 10.901 17.398 0.5193 -0.5150 0.4025 - 674POPE H11X42106 10.085 10.971 17.339 -0.8686 1.1538 0.8877 - 674POPE H11Y42107 9.920 10.942 17.381 0.7998 -0.3712 -0.9164 - 674POPE C31242108 10.022 10.755 17.352 -0.6865 -0.5856 0.6073 - 674POPE H12X42109 9.956 10.692 17.415 -1.6151 0.1490 0.3671 - 674POPE H12Y42110 10.128 10.724 17.362 -0.0089 1.7173 0.5624 - 674POPE C31342111 9.978 10.734 17.207 0.0123 0.2961 0.2650 - 674POPE H13X42112 10.042 10.795 17.140 -0.1326 -0.6572 -0.7091 - 674POPE H13Y42113 9.876 10.779 17.210 0.4940 1.3749 0.9487 - 674POPE C31442114 9.994 10.588 17.167 -0.3878 0.2885 0.1280 - 674POPE H14X42115 9.915 10.524 17.214 -1.4455 1.5719 0.0813 - 674POPE H14Y42116 10.096 10.545 17.178 -1.4584 -2.3498 -0.0647 - 674POPE C31542117 9.945 10.568 17.024 0.4906 -0.0595 -0.1166 - 674POPE H15X42118 9.870 10.634 16.975 -1.3516 -0.6544 1.8675 - 674POPE H15Y42119 9.902 10.465 17.015 0.7598 -0.2137 0.4506 - 674POPE C31642120 10.060 10.584 16.925 0.5539 0.3363 0.0208 - 674POPE H16X42121 10.121 10.675 16.939 0.4310 0.2542 1.0170 - 674POPE H16Y42122 10.113 10.487 16.940 1.0444 0.7099 0.7032 - 674POPE H16Z42123 10.020 10.590 16.821 -3.0896 0.3545 1.4157 - 675POPE N42124 8.072 14.567 18.884 0.2244 -0.0532 -0.4010 - 675POPE HN142125 8.087 14.573 18.781 1.1352 -1.2312 -0.3493 - 675POPE HN242126 7.984 14.517 18.905 1.0633 -0.5584 1.9423 - 675POPE HN342127 8.069 14.667 18.910 -0.2322 0.0812 -0.9676 - 675POPE C1242128 8.181 14.492 18.958 -0.2818 -0.2461 0.1468 - 675POPE H12A42129 8.257 14.468 18.881 -0.3111 1.9637 -0.5676 - 675POPE H12B42130 8.140 14.396 18.994 0.7700 -0.5842 0.4521 - 675POPE C1142131 8.259 14.581 19.055 0.1020 -0.1142 -0.2714 - 675POPE H11A42132 8.346 14.519 19.085 -0.4107 -1.4482 -1.5697 - 675POPE H11B42133 8.198 14.601 19.146 -1.7438 -1.1012 -1.3207 - 675POPE P42134 8.432 14.777 19.002 0.1074 -0.1757 0.1163 - 675POPE O1342135 8.476 14.783 19.143 -0.5054 0.0716 0.2937 - 675POPE O1442136 8.429 14.910 18.937 -0.0084 -0.1909 0.0766 - 675POPE O1142137 8.540 14.689 18.923 0.1836 0.0078 0.0087 - 675POPE O1242138 8.292 14.701 18.985 -0.0246 0.0897 0.0067 - 675POPE C142139 8.520 14.659 18.785 -0.2410 0.6906 -0.0907 - 675POPE HA42140 8.522 14.753 18.726 2.1727 1.4749 1.2254 - 675POPE HB42141 8.423 14.608 18.766 -0.4702 0.1376 2.6146 - 675POPE C242142 8.639 14.577 18.731 -0.7206 -0.1537 0.1531 - 675POPE HS42143 8.733 14.627 18.762 0.2251 -0.8091 -1.6806 - 675POPE O2142144 8.630 14.578 18.589 -0.2368 0.0720 0.1167 - 675POPE C2142145 8.724 14.509 18.524 -0.2723 -0.0005 0.1345 - 675POPE O2242146 8.712 14.389 18.503 -0.1828 -0.0141 0.1826 - 675POPE C2242147 8.830 14.601 18.466 -0.0813 -0.0385 0.4450 - 675POPE H2R42148 8.905 14.626 18.545 -0.6138 1.0661 0.6013 - 675POPE H2S42149 8.778 14.696 18.443 0.3005 0.5165 1.8142 - 675POPE C342150 8.638 14.437 18.794 0.6430 -0.0062 0.4869 - 675POPE HX42151 8.551 14.392 18.742 0.2751 -0.2664 1.3152 - 675POPE HY42152 8.615 14.451 18.902 -2.3390 1.3729 -0.3213 - 675POPE O3142153 8.764 14.371 18.776 0.3720 -0.4252 0.1050 - 675POPE C3142154 8.740 14.240 18.785 -0.1260 -0.2890 0.7660 - 675POPE O3242155 8.636 14.185 18.818 -0.2853 -0.9526 -0.8168 - 675POPE C3242156 8.869 14.164 18.756 0.0395 0.1975 0.2844 - 675POPE H2X42157 8.950 14.232 18.720 -2.1179 1.6417 -1.9125 - 675POPE H2Y42158 8.897 14.112 18.850 -1.6969 0.3798 0.9012 - 675POPE C2342159 8.905 14.547 18.344 -0.0746 -0.2404 0.5124 - 675POPE H3R42160 8.822 14.510 18.280 0.7154 -2.9371 1.0590 - 675POPE H3S42161 8.972 14.467 18.380 0.9371 0.6226 0.5405 - 675POPE C2442162 8.980 14.660 18.272 -0.1344 -0.4572 0.1342 - 675POPE H4R42163 8.908 14.740 18.245 0.9022 -0.0319 -1.3295 - 675POPE H4S42164 9.043 14.711 18.348 -1.0617 2.3383 -0.9658 - 675POPE C2542165 9.047 14.611 18.144 0.1960 0.8097 -0.1831 - 675POPE H5R42166 8.975 14.546 18.089 0.9590 0.4224 -0.7372 - 675POPE H5S42167 9.145 14.558 18.152 0.4943 1.0733 -1.8557 - 675POPE C2642168 9.078 14.728 18.050 0.2472 0.5633 -0.4780 - 675POPE H6R42169 9.143 14.801 18.101 -1.7460 0.8508 1.6588 - 675POPE H6S42170 8.982 14.780 18.028 -0.0004 0.2879 -0.0456 - 675POPE C2742171 9.150 14.687 17.921 0.1794 -0.5567 -0.1458 - 675POPE H7R42172 9.087 14.611 17.869 1.2996 -1.1533 -0.6428 - 675POPE H7S42173 9.242 14.644 17.965 0.6120 -0.0738 -0.5931 - 675POPE C2842174 9.178 14.800 17.823 0.0055 -0.0952 0.3117 - 675POPE H8R42175 9.233 14.876 17.883 1.8527 0.1077 -1.6226 - 675POPE H8S42176 9.254 14.767 17.749 -1.3098 -0.9109 -0.6651 - 675POPE C2942177 9.055 14.866 17.766 0.3117 0.2301 0.0400 - 675POPE H9142178 8.982 14.886 17.846 -0.5704 0.5108 -0.8407 - 675POPE C21042179 9.018 14.888 17.639 0.1524 0.3082 0.1025 - 675POPE H10142180 8.924 14.944 17.637 -0.4327 -0.6293 1.0723 - 675POPE C21142181 9.095 14.872 17.511 0.3074 0.0252 0.2282 - 675POPE H11R42182 9.029 14.904 17.427 -0.3604 -0.5207 0.5389 - 675POPE H11S42183 9.119 14.765 17.494 -0.4957 -0.6178 3.0735 - 675POPE C21242184 9.229 14.945 17.517 0.1185 0.4215 -0.4639 - 675POPE H12R42185 9.276 14.927 17.418 0.5936 -1.7394 0.1564 - 675POPE H12S42186 9.297 14.895 17.589 0.5451 1.2569 -0.2925 - 675POPE C21342187 9.214 15.095 17.546 -0.0332 0.3138 0.0650 - 675POPE H13R42188 9.318 15.133 17.547 -0.6920 2.1179 0.3300 - 675POPE H13S42189 9.171 15.110 17.647 -0.9300 0.9060 -0.4102 - 675POPE C21442190 9.140 15.181 17.443 -0.2385 -0.2153 -0.2331 - 675POPE H14R42191 9.030 15.166 17.450 -0.4601 0.3128 -2.8070 - 675POPE H14S42192 9.165 15.289 17.458 -1.2515 0.4648 -3.4227 - 675POPE C21542193 9.173 15.154 17.297 -0.0917 0.3802 -0.3042 - 675POPE H15R42194 9.137 15.051 17.273 2.1904 -0.8981 1.7373 - 675POPE H15S42195 9.284 15.153 17.287 -0.1094 1.4719 -0.6789 - 675POPE C21642196 9.118 15.262 17.204 -0.2954 0.3470 -0.2513 - 675POPE H16R42197 9.154 15.359 17.245 0.4050 -0.1453 0.3204 - 675POPE H16S42198 9.007 15.272 17.205 -0.1476 1.6871 2.2089 - 675POPE C21742199 9.160 15.249 17.057 -0.1771 -0.1133 -0.1754 - 675POPE H17R42200 9.086 15.179 17.014 2.0231 -2.7002 0.2746 - 675POPE H17S42201 9.261 15.204 17.059 0.5876 1.5569 -1.7687 - 675POPE C21842202 9.163 15.382 16.982 -0.5238 -0.1986 -0.3255 - 675POPE H18R42203 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0.6971 1.5995 - 679POPE C21442690 8.711 7.807 16.998 0.6376 -0.3950 0.3404 - 679POPE H14R42691 8.822 7.805 17.003 0.6591 -1.4991 -0.3300 - 679POPE H14S42692 8.676 7.912 17.006 2.7457 0.2623 1.0073 - 679POPE C21542693 8.670 7.769 16.855 0.6345 0.4438 0.1279 - 679POPE H15R42694 8.561 7.748 16.865 0.6514 0.5349 0.5324 - 679POPE H15S42695 8.711 7.676 16.810 -0.0524 0.2494 -0.0994 - 679POPE C21642696 8.698 7.888 16.763 0.3220 0.2026 -0.2708 - 679POPE H16R42697 8.667 7.986 16.805 -0.0056 -0.2566 0.5368 - 679POPE H16S42698 8.807 7.891 16.741 0.1467 0.4141 -1.1272 - 679POPE C21742699 8.636 7.877 16.624 0.7588 -0.7088 -0.4093 - 679POPE H17R42700 8.525 7.872 16.627 0.8107 -1.2090 0.5121 - 679POPE H17S42701 8.676 7.783 16.581 -1.1294 -1.7158 0.0325 - 679POPE C21842702 8.679 7.986 16.525 0.1951 -0.3538 -0.2688 - 679POPE H18R42703 8.789 7.998 16.516 -0.1672 2.8478 -0.3058 - 679POPE H18S42704 8.629 7.957 16.430 2.7567 -1.1380 -1.3968 - 679POPE H18T42705 8.639 8.086 16.550 -2.6078 -1.2181 -1.2735 - 679POPE C3342706 8.696 7.152 17.887 -0.3466 0.7419 -0.1868 - 679POPE H3X42707 8.778 7.079 17.907 -0.4505 1.0315 1.3008 - 679POPE H3Y42708 8.731 7.255 17.912 -1.1779 1.0389 -0.2557 - 679POPE C3442709 8.666 7.147 17.737 0.2330 -0.3794 -0.2637 - 679POPE H4X42710 8.632 7.044 17.710 1.8959 -0.1724 -3.1932 - 679POPE H4Y42711 8.588 7.219 17.706 -0.0276 -0.9246 -0.8760 - 679POPE C3542712 8.790 7.161 17.649 0.5601 -0.0209 0.2663 - 679POPE H5X42713 8.782 7.255 17.591 0.6438 -0.0947 0.1242 - 679POPE H5Y42714 8.868 7.188 17.724 1.7418 -2.3387 -0.0941 - 679POPE C3642715 8.833 7.046 17.557 -0.2098 -0.1569 0.0720 - 679POPE H6X42716 8.910 7.083 17.487 -0.6886 -0.5555 -0.6522 - 679POPE H6Y42717 8.740 7.031 17.497 0.3812 -0.4184 -0.7786 - 679POPE C3742718 8.883 6.916 17.619 -0.6492 -0.2086 0.3355 - 679POPE H7X42719 8.949 6.937 17.706 -0.1158 0.2419 -0.1893 - 679POPE H7Y42720 8.796 6.875 17.675 -0.9446 0.5736 0.4559 - 679POPE C3842721 8.962 6.819 17.531 -0.6844 0.3666 -0.3268 - 679POPE H8X42722 8.911 6.825 17.432 -0.6674 -0.3300 -0.3824 - 679POPE H8Y42723 9.066 6.855 17.516 -0.3189 -0.5170 0.0863 - 679POPE C3942724 8.965 6.674 17.579 -0.4492 0.4908 0.0364 - 679POPE H9X42725 8.865 6.626 17.571 0.3447 -0.7567 -2.3034 - 679POPE H9Y42726 9.015 6.663 17.678 1.3423 -0.2211 -0.9374 - 679POPE C31042727 9.048 6.591 17.481 -0.2288 0.2676 0.4077 - 679POPE H10X42728 9.137 6.651 17.452 0.7233 -1.1378 0.4322 - 679POPE H10Y42729 9.081 6.503 17.540 -1.2068 -0.1908 0.2589 - 679POPE C31142730 8.973 6.538 17.359 0.2380 0.6928 -0.0844 - 679POPE H11X42731 8.889 6.474 17.394 0.9685 -0.0620 0.2688 - 679POPE H11Y42732 8.929 6.625 17.305 0.8410 1.3745 0.5363 - 679POPE C31242733 9.066 6.458 17.267 0.2191 0.8674 -0.2558 - 679POPE H12X42734 9.132 6.529 17.213 0.8251 -0.9889 -1.9840 - 679POPE H12Y42735 9.125 6.387 17.328 -2.3080 0.8587 2.2037 - 679POPE C31342736 8.982 6.385 17.162 0.6131 0.1057 -0.0430 - 679POPE H13X42737 8.942 6.447 17.080 1.5394 -1.1343 -1.4430 - 679POPE H13Y42738 8.895 6.342 17.216 -1.1563 1.5878 -1.7311 - 679POPE C31442739 9.061 6.271 17.096 -0.4736 -0.8895 0.3799 - 679POPE H14X42740 9.165 6.291 17.063 -0.4725 -1.0789 0.2665 - 679POPE H14Y42741 9.062 6.190 17.171 2.7538 0.5090 1.8546 - 679POPE C31542742 8.982 6.226 16.972 -0.3301 -0.5523 0.1597 - 679POPE H15X42743 9.003 6.287 16.882 0.4125 0.1660 0.8144 - 679POPE H15Y42744 8.876 6.252 16.990 -0.3833 1.0075 -2.4736 - 679POPE C31642745 9.000 6.077 16.942 0.6017 -0.2633 -0.7381 - 679POPE H16X42746 8.925 6.040 16.869 -1.6420 0.1118 1.3643 - 679POPE H16Y42747 8.987 6.024 17.039 1.0457 0.2144 -0.4122 - 679POPE H16Z42748 9.101 6.056 16.901 -0.3777 -0.4812 -3.0499 - 680POPE N42749 9.402 4.989 19.049 0.5436 0.0153 -0.0677 - 680POPE HN142750 9.333 5.047 18.997 1.2503 1.9941 1.2058 - 680POPE HN242751 9.465 4.955 18.973 -1.9248 -0.4512 -1.9007 - 680POPE HN342752 9.463 5.052 19.106 -2.0618 2.5130 -0.0210 - 680POPE C1242753 9.331 4.886 19.133 -0.1370 0.3252 -0.2527 - 680POPE H12A42754 9.397 4.821 19.194 -1.2655 1.4512 2.1650 - 680POPE H12B42755 9.283 4.948 19.211 0.6577 -1.2737 1.5226 - 680POPE C1142756 9.230 4.800 19.056 0.0312 -0.2095 0.1202 - 680POPE H11A42757 9.169 4.749 19.133 -3.1497 1.0575 -1.5289 - 680POPE H11B42758 9.158 4.846 18.985 0.1037 -0.7992 -0.3291 - 680POPE P42759 9.343 4.559 19.004 -0.0633 -0.2058 0.1370 - 680POPE O1342760 9.234 4.462 18.982 -0.5171 0.3150 0.0785 - 680POPE O1442761 9.401 4.556 19.140 0.4862 -0.6086 -0.1128 - 680POPE O1142762 9.469 4.526 18.911 0.5076 0.0651 0.8321 - 680POPE O1242763 9.291 4.706 18.967 -0.0803 -0.2288 0.0744 - 680POPE C142764 9.560 4.625 18.865 0.0245 0.2737 0.3245 - 680POPE HA42765 9.563 4.712 18.934 3.5468 -2.4313 3.6046 - 680POPE HB42766 9.661 4.582 18.849 -0.5142 -0.8071 -0.1663 - 680POPE C242767 9.511 4.698 18.739 0.1795 -0.4398 -0.1544 - 680POPE HS42768 9.429 4.767 18.770 1.2221 -1.0670 4.0260 - 680POPE O2142769 9.465 4.602 18.644 -0.1085 0.0686 -0.5361 - 680POPE C2142770 9.334 4.605 18.616 -0.2759 -0.5967 0.1443 - 680POPE O2242771 9.239 4.645 18.682 -0.2108 -0.1348 -0.0358 - 680POPE C2242772 9.313 4.535 18.483 -0.4400 -0.2163 -0.0257 - 680POPE H2R42773 9.217 4.479 18.488 -0.2058 -0.5902 0.3242 - 680POPE H2S42774 9.392 4.467 18.443 0.5013 -0.3490 2.0612 - 680POPE C342775 9.629 4.779 18.681 0.2650 -0.3156 0.2073 - 680POPE HX42776 9.579 4.878 18.683 -4.3667 -2.6209 1.5743 - 680POPE HY42777 9.718 4.793 18.747 1.3859 2.7050 -1.9760 - 680POPE O3142778 9.671 4.749 18.548 -0.5358 0.2251 -0.1757 - 680POPE C3142779 9.750 4.641 18.539 -0.7418 0.0414 0.2776 - 680POPE O3242780 9.809 4.585 18.630 -0.4756 -0.2790 -0.0973 - 680POPE C3242781 9.762 4.599 18.393 -0.0263 -0.4957 0.4915 - 680POPE H2X42782 9.660 4.594 18.348 -0.1992 -2.6461 1.1173 - 680POPE H2Y42783 9.800 4.495 18.389 -0.9139 -0.7104 -2.4707 - 680POPE C2342784 9.275 4.633 18.373 -0.1094 0.1539 0.1833 - 680POPE H3R42785 9.198 4.579 18.314 1.6578 -0.5656 -1.4652 - 680POPE H3S42786 9.244 4.725 18.427 -0.5569 0.1875 -0.1355 - 680POPE C2442787 9.396 4.672 18.289 -0.2059 0.3167 0.1158 - 680POPE H4R42788 9.384 4.766 18.229 -1.9577 -0.6759 -1.0856 - 680POPE H4S42789 9.475 4.703 18.360 1.9498 2.4906 -3.1638 - 680POPE C2542790 9.437 4.556 18.198 0.0818 0.4736 0.0381 - 680POPE H5R42791 9.345 4.512 18.155 -0.7173 2.4705 -0.2934 - 680POPE H5S42792 9.485 4.477 18.259 -2.1484 -2.4975 -2.0727 - 680POPE C2642793 9.517 4.600 18.075 0.2523 0.0713 0.0044 - 680POPE H6R42794 9.576 4.688 18.111 0.7206 -1.0112 1.8527 - 680POPE H6S42795 9.587 4.522 18.039 -0.0208 -0.9281 1.6379 - 680POPE C2742796 9.415 4.630 17.965 0.1698 0.3270 0.1395 - 680POPE H7R42797 9.348 4.544 17.946 0.6886 0.0423 -0.4321 - 680POPE H7S42798 9.340 4.697 18.011 0.9258 -0.5941 2.6905 - 680POPE C2842799 9.460 4.705 17.839 -0.4766 -0.0952 -0.3434 - 680POPE H8R42800 9.374 4.753 17.789 -0.4772 1.4395 1.0746 - 680POPE H8S42801 9.528 4.787 17.873 -0.4532 -0.4891 0.5834 - 680POPE C2942802 9.544 4.626 17.744 0.0261 -0.1608 0.1603 - 680POPE H9142803 9.632 4.583 17.794 -0.2841 -0.1884 0.6745 - 680POPE C21042804 9.514 4.588 17.619 0.1184 -0.0648 0.1002 - 680POPE H10142805 9.583 4.518 17.569 -0.0673 -0.2980 0.1924 - 680POPE C21142806 9.390 4.623 17.541 -0.2234 0.3661 0.8161 - 680POPE H11R42807 9.330 4.704 17.588 -0.1473 1.4129 -0.8716 - 680POPE H11S42808 9.415 4.656 17.438 -1.4561 -0.0767 0.3947 - 680POPE C21242809 9.291 4.508 17.526 0.4872 -0.1657 0.2465 - 680POPE H12R42810 9.242 4.487 17.624 1.1041 -1.4168 0.2940 - 680POPE H12S42811 9.216 4.541 17.451 1.2245 0.2597 -0.3017 - 680POPE C21342812 9.356 4.375 17.486 0.7389 0.0183 0.0599 - 680POPE H13R42813 9.404 4.383 17.386 0.3709 0.5516 -0.0732 - 680POPE H13S42814 9.437 4.348 17.558 -0.9170 1.4007 2.4695 - 680POPE C21442815 9.247 4.268 17.481 0.5921 0.1593 0.3936 - 680POPE H14R42816 9.179 4.293 17.398 2.0582 -0.5980 -1.0284 - 680POPE H14S42817 9.187 4.270 17.575 0.2504 0.2478 0.1756 - 680POPE C21542818 9.293 4.127 17.445 0.3520 0.4542 -1.0533 - 680POPE H15R42819 9.212 4.053 17.460 1.0277 -0.4121 -1.6466 - 680POPE H15S42820 9.318 4.126 17.337 0.4342 -1.2262 -1.0382 - 680POPE C21642821 9.419 4.074 17.515 -0.0993 0.7875 0.0050 - 680POPE H16R42822 9.500 4.148 17.501 1.2687 -0.7528 -0.1901 - 680POPE H16S42823 9.393 4.064 17.622 3.5466 0.7386 0.8933 - 680POPE C21742824 9.461 3.934 17.469 -0.2977 0.4093 0.9630 - 680POPE H17R42825 9.553 3.891 17.514 -0.1686 -0.1336 0.2073 - 680POPE H17S42826 9.479 3.942 17.359 1.8134 -0.6888 1.2141 - 680POPE C21842827 9.352 3.830 17.490 -0.2072 -0.0044 -0.5827 - 680POPE H18R42828 9.259 3.860 17.437 -0.3620 -0.5118 -0.5990 - 680POPE H18S42829 9.338 3.806 17.598 -2.5483 1.2759 -0.6073 - 680POPE H18T42830 9.383 3.738 17.435 1.2228 -0.7840 1.5299 - 680POPE C3342831 9.846 4.706 18.323 0.2990 -0.9879 0.1425 - 680POPE H3X42832 9.794 4.804 18.329 -0.0261 -1.0782 -1.2689 - 680POPE H3Y42833 9.944 4.719 18.375 0.1325 0.5666 0.0578 - 680POPE C3442834 9.870 4.674 18.176 0.1733 -0.0101 -0.0983 - 680POPE H4X42835 9.898 4.772 18.132 -0.1144 -0.2656 -0.8593 - 680POPE H4Y42836 9.779 4.626 18.131 0.1319 1.7233 -1.8644 - 680POPE C3542837 9.984 4.574 18.160 0.4618 0.3417 -0.1820 - 680POPE H5X42838 9.969 4.474 18.206 1.9803 1.0447 1.8407 - 680POPE H5Y42839 10.077 4.617 18.203 0.4055 -1.7656 2.0746 - 680POPE C3642840 10.014 4.561 18.010 -0.0594 0.3182 -0.2803 - 680POPE H6X42841 10.019 4.660 17.959 -1.1899 0.2863 -0.4664 - 680POPE H6Y42842 9.935 4.508 17.953 -1.0095 0.8197 0.5463 - 680POPE C3742843 10.150 4.495 17.987 -0.3010 -0.2077 -0.1774 - 680POPE H7X42844 10.172 4.417 18.063 -0.6471 -0.9378 -0.8282 - 680POPE H7Y42845 10.228 4.574 17.985 0.3416 -0.7627 2.1397 - 680POPE C3842846 10.151 4.414 17.857 0.4428 -0.0094 -0.3005 - 680POPE H8X42847 10.082 4.328 17.874 0.5104 -0.1980 -0.9705 - 680POPE H8Y42848 10.099 4.475 17.780 -1.6616 0.9773 1.8487 - 680POPE C3942849 10.289 4.364 17.815 0.5851 0.4242 -0.3584 - 680POPE H9X42850 10.360 4.446 17.836 2.4693 -1.1639 -0.4504 - 680POPE H9Y42851 10.321 4.273 17.870 -0.8811 -0.3209 -0.7163 - 680POPE C31042852 10.289 4.335 17.664 0.1344 -0.2496 -0.2332 - 680POPE H10X42853 10.226 4.250 17.631 -0.4755 -0.2273 0.8434 - 680POPE H10Y42854 10.393 4.296 17.654 -0.6426 -2.5013 0.5805 - 680POPE C31142855 10.277 4.457 17.573 -0.2723 0.0567 0.2299 - 680POPE H11X42856 10.347 4.540 17.599 -0.7592 1.2182 -2.1118 - 680POPE H11Y42857 10.181 4.512 17.578 0.3926 1.1266 1.4250 - 680POPE C31242858 10.287 4.425 17.423 0.2451 0.1074 0.2509 - 680POPE H12X42859 10.246 4.506 17.358 -0.6051 -0.1820 0.4412 - 680POPE H12Y42860 10.236 4.328 17.406 1.3672 -0.3203 -0.6654 - 680POPE C31342861 10.428 4.403 17.369 0.0814 0.0279 -0.1803 - 680POPE H13X42862 10.419 4.368 17.264 -2.7236 2.0373 -0.6152 - 680POPE H13Y42863 10.496 4.341 17.431 -1.7674 -0.8172 0.9647 - 680POPE C31442864 10.508 4.534 17.363 0.0108 0.0705 -0.3210 - 680POPE H14X42865 10.516 4.579 17.464 -1.0099 -0.7333 0.1040 - 680POPE H14Y42866 10.453 4.608 17.301 -0.8207 0.6414 1.1111 - 680POPE C31542867 10.644 4.505 17.298 0.0564 -0.5249 0.0394 - 680POPE H15X42868 10.626 4.440 17.210 0.2983 1.1539 -1.2591 - 680POPE H15Y42869 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4.934 9.211 14.244 -0.5336 0.9053 -0.2560 - 699POPE C2445162 5.064 9.217 14.408 -0.5071 -0.0055 0.0227 - 699POPE H4R45163 5.171 9.211 14.440 -0.8934 -1.9946 0.9575 - 699POPE H4S45164 5.023 9.318 14.429 2.0201 1.0047 0.1415 - 699POPE C2545165 4.997 9.116 14.501 0.4375 -0.3798 0.3021 - 699POPE H5R45166 5.039 9.015 14.481 0.2784 -0.5132 0.6839 - 699POPE H5S45167 4.892 9.112 14.466 -0.0232 -1.7208 1.8040 - 699POPE C2645168 5.025 9.153 14.647 0.3692 0.1879 0.1807 - 699POPE H6R45169 5.113 9.222 14.649 0.1846 0.3612 2.2819 - 699POPE H6S45170 5.053 9.059 14.701 -0.0714 0.1212 0.3064 - 699POPE C2745171 4.909 9.206 14.730 -0.1325 0.0635 -0.4490 - 699POPE H7R45172 4.822 9.138 14.716 -1.3955 1.9549 -1.7042 - 699POPE H7S45173 4.879 9.308 14.698 0.5556 0.3640 -0.1162 - 699POPE C2845174 4.945 9.208 14.879 -0.3158 0.1322 -0.3966 - 699POPE H8R45175 5.037 9.270 14.886 -0.4415 0.3577 -0.8718 - 699POPE H8S45176 4.974 9.102 14.898 1.8485 0.3360 -2.5426 - 699POPE C2945177 4.824 9.242 14.961 -0.0859 -0.0219 0.0133 - 699POPE H9145178 4.740 9.286 14.905 -0.8738 -0.0265 1.1999 - 699POPE C21045179 4.815 9.234 15.094 -0.0982 -0.1273 0.0010 - 699POPE H10145180 4.716 9.265 15.132 -0.9675 -0.5167 -1.9590 - 699POPE C21145181 4.917 9.188 15.194 -1.0196 -0.4130 0.8133 - 699POPE H11R45182 5.007 9.150 15.140 -0.5577 0.6257 0.8399 - 699POPE H11S45183 4.871 9.110 15.259 -0.3655 -0.6637 0.9794 - 699POPE C21245184 4.964 9.311 15.272 0.0912 0.0884 -0.6549 - 699POPE H12R45185 4.872 9.363 15.305 -0.7547 -1.4832 -0.5266 - 699POPE H12S45186 5.012 9.271 15.364 0.1472 0.1183 -0.6760 - 699POPE C21345187 5.050 9.413 15.197 -0.4893 0.2977 -1.0432 - 699POPE H13R45188 5.066 9.499 15.265 0.1794 0.5408 -1.5216 - 699POPE H13S45189 4.991 9.456 15.114 0.0769 0.6235 -1.2754 - 699POPE C21445190 5.186 9.347 15.169 -0.2594 0.4786 -0.3734 - 699POPE H14R45191 5.214 9.275 15.249 -1.9348 0.0108 -0.1914 - 699POPE H14S45192 5.193 9.287 15.076 1.6704 -0.9681 0.7033 - 699POPE C21545193 5.294 9.455 15.159 0.4240 -0.1764 -0.1156 - 699POPE H15R45194 5.369 9.407 15.093 1.3861 0.4752 0.5149 - 699POPE H15S45195 5.252 9.542 15.104 1.2288 0.4739 0.3149 - 699POPE C21645196 5.365 9.496 15.288 -0.7581 -0.7353 0.7245 - 699POPE H16R45197 5.413 9.595 15.273 0.6449 -1.4892 0.1816 - 699POPE H16S45198 5.288 9.518 15.364 -1.5804 -1.2010 0.0332 - 699POPE C21745199 5.460 9.397 15.357 0.5633 -0.2959 -0.4443 - 699POPE H17R45200 5.560 9.388 15.311 0.0385 -0.9479 -1.4538 - 699POPE H17S45201 5.409 9.299 15.347 1.2219 -0.5051 -1.8349 - 699POPE C21845202 5.488 9.430 15.503 0.7239 -0.5602 -0.4194 - 699POPE H18R45203 5.544 9.341 15.540 -0.3000 -1.2014 -0.4150 - 699POPE H18S45204 5.401 9.452 15.568 -1.1468 -1.0393 -2.7506 - 699POPE H18T45205 5.554 9.519 15.505 -0.0928 0.0206 0.6202 - 699POPE C3345206 5.525 9.411 14.194 0.2956 -0.2884 -0.1717 - 699POPE H3X45207 5.551 9.314 14.147 0.2581 0.8778 -2.6439 - 699POPE H3Y45208 5.417 9.402 14.221 0.6402 -0.1605 1.2632 - 699POPE C3445209 5.620 9.405 14.313 0.0109 -0.4352 0.0464 - 699POPE H4X45210 5.602 9.501 14.367 -0.5881 -0.0734 -0.7941 - 699POPE H4Y45211 5.726 9.392 14.284 0.9526 1.6243 2.5408 - 699POPE C3545212 5.579 9.304 14.420 -0.2786 0.3687 0.6913 - 699POPE H5X45213 5.469 9.288 14.423 -0.6224 2.6279 -0.1398 - 699POPE H5Y45214 5.613 9.202 14.392 1.8297 1.2920 -0.0676 - 699POPE C3645215 5.659 9.318 14.550 0.0823 0.3306 0.4636 - 699POPE H6X45216 5.749 9.380 14.528 -0.1126 0.3484 -0.3011 - 699POPE H6Y45217 5.697 9.224 14.596 0.8603 -0.5792 -2.0061 - 699POPE C3745218 5.569 9.389 14.651 -0.4840 0.0213 0.1885 - 699POPE H7X45219 5.511 9.475 14.613 -2.9014 -1.4935 0.4214 - 699POPE H7Y45220 5.630 9.449 14.721 0.9448 0.0771 -1.1134 - 699POPE C3845221 5.470 9.298 14.723 -0.3075 -0.2168 0.1350 - 699POPE H8X45222 5.408 9.242 14.649 1.3483 -0.9777 -0.6693 - 699POPE H8Y45223 5.394 9.368 14.765 1.2727 2.3392 -1.3236 - 699POPE C3945224 5.537 9.188 14.806 0.6569 0.3433 0.0992 - 699POPE H9X45225 5.452 9.125 14.841 1.9299 -0.4687 1.7365 - 699POPE H9Y45226 5.593 9.120 14.739 -1.2967 0.0923 -1.2716 - 699POPE C31045227 5.608 9.252 14.926 0.9464 0.5527 -0.1805 - 699POPE H10X45228 5.534 9.306 14.989 1.1739 2.2048 -1.3517 - 699POPE H10Y45229 5.666 9.338 14.887 1.9676 -0.7755 -1.6200 - 699POPE C31145230 5.670 9.146 15.018 -0.6136 -0.5524 -0.3871 - 699POPE H11X45231 5.737 9.069 14.974 2.2537 1.5214 0.3047 - 699POPE H11Y45232 5.736 9.197 15.092 -2.6910 2.3671 -0.5130 - 699POPE C31245233 5.572 9.081 15.116 -0.1735 0.4007 0.6961 - 699POPE H12X45234 5.500 9.150 15.165 -2.7420 1.2038 -4.1572 - 699POPE H12Y45235 5.512 9.012 15.052 0.6991 -0.2035 0.5137 - 699POPE C31345236 5.649 8.996 15.217 0.0731 -0.6580 -0.3750 - 699POPE H13X45237 5.712 8.926 15.159 0.6671 1.6148 -2.4863 - 699POPE H13Y45238 5.709 9.057 15.289 0.6046 1.7195 -2.8366 - 699POPE C31445239 5.563 8.899 15.298 -0.4715 -0.4230 -0.6585 - 699POPE H14X45240 5.533 8.958 15.388 1.3403 -0.4430 -0.0347 - 699POPE H14Y45241 5.488 8.841 15.242 -0.2823 -1.4933 0.1968 - 699POPE C31545242 5.656 8.789 15.349 -0.1658 0.4680 0.7322 - 699POPE H15X45243 5.699 8.726 15.268 -1.8964 -1.2091 1.0935 - 699POPE H15Y45244 5.599 8.711 15.405 0.4052 1.8761 3.2584 - 699POPE C31645245 5.765 8.838 15.444 0.3514 -0.1418 0.4602 - 699POPE H16X45246 5.836 8.753 15.442 1.1313 0.5129 0.0266 - 699POPE H16Y45247 5.814 8.932 15.412 -3.4364 0.8265 -2.5209 - 699POPE H16Z45248 5.727 8.839 15.549 0.4448 -3.3428 0.5199 - 700POPE N45249 2.565 0.040 13.364 0.2041 0.1594 0.0450 - 700POPE HN145250 2.528 0.124 13.315 -0.9569 0.8114 2.0727 - 700POPE HN245251 2.499 -0.041 13.361 1.6618 -1.0387 0.0107 - 700POPE HN345252 2.651 0.012 13.311 0.9761 0.3716 1.1910 - 700POPE C1245253 2.600 0.077 13.506 0.0230 -0.2593 0.2011 - 700POPE H12A45254 2.628 0.184 13.510 -1.9793 0.3175 -1.0605 - 700POPE H12B45255 2.516 0.061 13.576 0.9033 1.2453 1.6043 - 700POPE C1145256 2.714 -0.011 13.559 0.4211 0.4072 0.4466 - 700POPE H11A45257 2.673 -0.114 13.550 3.0267 -0.6126 0.1902 - 700POPE H11B45258 2.732 0.010 13.666 1.4342 1.5768 0.0467 - 700POPE P45259 2.957 0.093 13.517 0.3914 0.0965 0.1144 - 700POPE O1345260 3.042 -0.004 13.589 0.1007 0.1720 0.5515 - 700POPE O1445261 3.013 0.171 13.404 0.1552 0.0097 -0.0661 - 700POPE O1145262 2.896 0.194 13.626 -0.2950 -0.0925 -0.0964 - 700POPE O1245263 2.825 0.014 13.473 0.2747 0.2371 0.2050 - 700POPE C145264 2.967 0.308 13.677 -0.5770 0.0899 -0.1193 - 700POPE HA45265 3.063 0.323 13.623 -0.6318 -0.3623 -0.3424 - 700POPE HB45266 2.907 0.397 13.651 0.5515 0.9774 0.3413 - 700POPE C245267 2.982 0.305 13.830 -0.0656 -0.3475 -0.1602 - 700POPE HS45268 2.882 0.288 13.875 -0.1433 -1.0245 -0.5996 - 700POPE O2145269 3.039 0.428 13.877 -0.0932 -0.6138 0.5564 - 700POPE C2145270 3.159 0.446 13.932 0.2277 0.3603 -0.4683 - 700POPE O2245271 3.244 0.360 13.949 0.5699 0.6016 -0.9501 - 700POPE C2245272 3.179 0.591 13.970 0.3931 0.2166 -0.0122 - 700POPE H2R45273 3.081 0.636 13.999 0.6520 0.1955 0.8953 - 700POPE H2S45274 3.202 0.648 13.878 0.3868 -0.0258 -0.1601 - 700POPE C345275 3.053 0.174 13.871 -0.0775 -0.2417 0.1873 - 700POPE HX45276 3.000 0.088 13.825 -0.3925 -0.1974 0.4712 - 700POPE HY45277 3.151 0.175 13.819 -0.8198 0.5738 -1.2226 - 700POPE O3145278 3.057 0.164 14.013 0.0158 0.0443 0.2043 - 700POPE C3145279 3.119 0.055 14.057 -0.0981 -0.0505 0.1372 - 700POPE O3245280 3.168 -0.034 13.989 0.3023 0.3020 -0.0494 - 700POPE C3245281 3.126 0.066 14.209 0.3557 -0.3567 0.1224 - 700POPE H2X45282 3.028 0.042 14.255 0.5825 -0.1711 0.6988 - 700POPE H2Y45283 3.199 -0.009 14.247 -0.0836 -0.9836 -0.2487 - 700POPE C2345284 3.289 0.591 14.076 0.4483 -0.4059 -0.0657 - 700POPE H3R45285 3.389 0.563 14.036 0.5913 -0.2728 0.2029 - 700POPE H3S45286 3.262 0.518 14.155 0.7791 1.2789 1.6090 - 700POPE C2445287 3.317 0.728 14.136 0.0483 -0.3521 -0.0079 - 700POPE H4R45288 3.341 0.801 14.055 1.8884 -1.0642 -0.0946 - 700POPE H4S45289 3.230 0.767 14.193 -0.9458 -2.4972 -0.0772 - 700POPE C2545290 3.425 0.727 14.245 0.1493 0.0813 -0.1011 - 700POPE H5R45291 3.521 0.703 14.195 -0.0123 -0.5680 -0.1089 - 700POPE H5S45292 3.404 0.637 14.307 -0.0842 1.5973 2.0218 - 700POPE C2645293 3.446 0.850 14.334 0.1083 0.5001 -0.6694 - 700POPE H6R45294 3.467 0.937 14.268 0.1527 0.7124 -0.3780 - 700POPE H6S45295 3.354 0.861 14.395 0.2004 -1.2171 -0.2291 - 700POPE C2745296 3.555 0.835 14.440 0.0619 -0.3407 -0.7345 - 700POPE H7R45297 3.630 0.763 14.401 -0.5167 0.0220 -2.5236 - 700POPE H7S45298 3.514 0.792 14.534 0.6541 -1.9947 -1.2356 - 700POPE C2845299 3.631 0.963 14.475 0.0355 -0.3856 -0.5263 - 700POPE H8R45300 3.643 1.016 14.379 1.3991 -0.5646 -0.4619 - 700POPE H8S45301 3.561 1.021 14.539 0.0034 -1.8159 0.7397 - 700POPE C2945302 3.762 0.937 14.546 -0.0447 -0.1503 -0.2843 - 700POPE H9145303 3.848 0.952 14.480 1.8615 0.3014 2.3042 - 700POPE C21045304 3.774 0.912 14.677 -0.5641 -0.3706 -0.2835 - 700POPE H10145305 3.873 0.903 14.723 0.0585 0.8980 -1.3530 - 700POPE C21145306 3.662 0.914 14.778 -0.0552 -0.3843 0.2829 - 700POPE H11R45307 3.653 0.812 14.821 -0.6466 0.5570 2.3956 - 700POPE H11S45308 3.561 0.927 14.733 -0.2948 -0.3975 0.8153 - 700POPE C21245309 3.695 1.015 14.887 0.2346 -0.0169 -0.1498 - 700POPE H12R45310 3.803 1.010 14.915 -0.0205 -0.2294 0.8311 - 700POPE H12S45311 3.692 1.116 14.840 0.1451 0.2793 0.4805 - 700POPE C21345312 3.611 1.024 15.015 0.0872 -0.0158 -0.2397 - 700POPE H13R45313 3.648 1.112 15.071 0.9608 0.8319 -2.1611 - 700POPE H13S45314 3.506 1.048 14.986 -0.7032 0.1697 2.7548 - 700POPE C21445315 3.614 0.902 15.108 0.2861 -0.0794 -0.3301 - 700POPE H14R45316 3.718 0.865 15.121 -0.2889 -1.4241 0.4786 - 700POPE H14S45317 3.555 0.823 15.057 0.8545 0.7691 -2.3419 - 700POPE C21545318 3.563 0.917 15.251 0.3397 0.2264 -0.3488 - 700POPE H15R45319 3.581 0.824 15.309 -1.6126 0.3984 0.5364 - 700POPE H15S45320 3.625 0.996 15.298 -0.9402 1.0665 -0.0558 - 700POPE C21645321 3.420 0.967 15.275 0.4022 0.5754 -0.7049 - 700POPE H16R45322 3.387 1.047 15.206 1.2189 -0.0814 -1.8734 - 700POPE H16S45323 3.413 1.004 15.379 -0.7719 -0.8126 -0.2972 - 700POPE C21745324 3.331 0.843 15.265 0.2284 0.6413 0.0239 - 700POPE H17R45325 3.281 0.847 15.165 0.0832 0.2262 0.0846 - 700POPE H17S45326 3.392 0.751 15.281 1.5133 1.4106 -0.4240 - 700POPE C21845327 3.222 0.838 15.371 0.2504 0.6775 0.0481 - 700POPE H18R45328 3.263 0.835 15.475 0.5667 0.7528 -0.0767 - 700POPE H18S45329 3.152 0.924 15.364 -2.2790 -1.2828 0.9221 - 700POPE H18T45330 3.163 0.745 15.363 2.4862 -0.6068 -1.5579 - 700POPE C3345331 3.164 0.205 14.259 -0.0870 -0.2941 0.2883 - 700POPE H3X45332 3.242 0.250 14.195 -1.8017 2.5153 0.1697 - 700POPE H3Y45333 3.078 0.276 14.256 -0.9883 -1.2757 2.6181 - 700POPE C3445334 3.226 0.213 14.399 -0.0022 0.4900 0.2089 - 700POPE H4X45335 3.310 0.142 14.415 0.9738 2.1297 2.3813 - 700POPE H4Y45336 3.149 0.196 14.477 -0.3570 0.8143 -0.0673 - 700POPE C3545337 3.268 0.359 14.420 0.0936 0.5007 -0.0495 - 700POPE H5X45338 3.357 0.382 14.359 0.4645 0.2422 0.3975 - 700POPE H5Y45339 3.189 0.428 14.383 -0.4992 0.2520 0.7228 - 700POPE C3645340 3.305 0.382 14.567 -0.0569 0.2144 0.0381 - 700POPE H6X45341 3.359 0.292 14.602 2.9256 2.4406 1.1637 - 700POPE H6Y45342 3.205 0.380 14.616 0.4071 0.2528 0.9719 - 700POPE C3745343 3.394 0.503 14.595 0.0981 0.0846 0.0993 - 700POPE H7X45344 3.344 0.597 14.563 -0.2312 -0.0824 0.1265 - 700POPE H7Y45345 3.488 0.495 14.537 -1.3843 -2.4417 -1.9784 - 700POPE C3845346 3.430 0.515 14.743 0.3850 -0.3196 0.0597 - 700POPE H8X45347 3.532 0.559 14.745 1.0054 -1.6336 -2.0587 - 700POPE H8Y45348 3.440 0.414 14.789 -0.6432 -0.8198 -0.8360 - 700POPE C3945349 3.330 0.598 14.823 0.8289 0.1169 0.1641 - 700POPE H9X45350 3.231 0.547 14.818 0.1218 1.4559 0.4194 - 700POPE H9Y45351 3.310 0.698 14.779 -0.6525 0.0490 0.6772 - 700POPE C31045352 3.362 0.610 14.972 0.1179 0.1237 0.3297 - 700POPE H10X45353 3.470 0.639 14.976 -0.4378 2.0318 1.5703 - 700POPE H10Y45354 3.302 0.693 15.015 -0.1494 0.6949 -1.1640 - 700POPE C31145355 3.334 0.478 15.043 -0.7098 -0.1147 -0.4447 - 700POPE H11X45356 3.241 0.438 14.997 -1.0075 -1.5207 1.3473 - 700POPE H11Y45357 3.411 0.406 15.009 1.3938 1.0614 1.7761 - 700POPE C31245358 3.308 0.474 15.194 -0.1777 -0.0783 -0.3473 - 700POPE H12X45359 3.243 0.561 15.217 0.0993 0.4067 -1.3960 - 700POPE H12Y45360 3.402 0.501 15.248 -0.7923 1.1961 0.0786 - 700POPE C31345361 3.245 0.347 15.251 0.1632 0.0429 0.2960 - 700POPE H13X45362 3.143 0.329 15.210 -0.8331 3.1256 1.3877 - 700POPE H13Y45363 3.301 0.253 15.234 1.4194 0.8520 -0.0449 - 700POPE C31445364 3.229 0.347 15.404 -0.8861 0.6533 0.1827 - 700POPE H14X45365 3.165 0.437 15.418 -2.0511 -0.2961 0.9621 - 700POPE H14Y45366 3.326 0.364 15.453 -0.4683 -0.9499 -0.0863 - 700POPE C31545367 3.160 0.223 15.462 -0.0444 -0.0777 -0.3867 - 700POPE H15X45368 3.224 0.132 15.451 0.7818 0.3727 0.7078 - 700POPE H15Y45369 3.080 0.201 15.388 -0.3952 0.9954 -0.3287 - 700POPE C31645370 3.117 0.228 15.608 0.0522 -0.0941 -0.3457 - 700POPE H16X45371 3.017 0.276 15.617 -1.0155 -2.4641 0.5196 - 700POPE H16Y45372 3.191 0.286 15.667 -1.4709 1.8484 -0.3400 - 700POPE H16Z45373 3.105 0.123 15.641 -0.2443 -0.3079 -1.1448 - 701POPE N45374 12.181 6.043 14.362 0.3877 -0.3996 0.0575 - 701POPE HN145375 12.256 5.972 14.370 -1.4131 -2.0190 2.7525 - 701POPE HN245376 12.105 5.993 14.311 0.5808 -0.7028 0.0629 - 701POPE HN345377 12.229 6.120 14.310 0.7230 -0.5195 0.1896 - 701POPE C1245378 12.139 6.092 14.498 0.1122 0.5740 -0.3832 - 701POPE H12A45379 12.089 6.011 14.556 -0.4059 -0.1414 -1.8322 - 701POPE H12B45380 12.061 6.167 14.476 -0.0809 0.2787 -0.7158 - 701POPE C1145381 12.253 6.160 14.575 -0.0408 0.3899 0.0094 - 701POPE H11A45382 12.316 6.075 14.609 0.2999 0.8338 0.4811 - 701POPE H11B45383 12.207 6.203 14.667 0.4777 1.6196 -0.3094 - 701POPE P45384 12.269 6.399 14.458 -0.2325 0.3626 0.0089 - 701POPE O1345385 12.374 6.481 14.394 -0.1193 0.0748 -0.1827 - 701POPE O1445386 12.148 6.369 14.377 -0.5221 0.5706 0.3681 - 701POPE O1145387 12.215 6.468 14.592 0.1551 0.1779 0.2570 - 701POPE O1245388 12.331 6.262 14.511 -0.0363 0.5152 0.1938 - 701POPE C145389 12.308 6.484 14.699 0.1088 -0.2970 0.3629 - 701POPE HA45390 12.359 6.391 14.733 -0.4300 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6.144 15.717 0.4420 0.3352 -0.4917 - 701POPE H8X45472 12.243 6.094 15.651 -1.2781 -1.0445 -1.4108 - 701POPE H8Y45473 12.157 6.068 15.797 1.6780 1.6078 0.8986 - 701POPE C3945474 12.228 6.272 15.776 -0.1023 0.3280 0.0588 - 701POPE H9X45475 12.328 6.237 15.812 -0.0170 -0.2295 -0.7310 - 701POPE H9Y45476 12.255 6.352 15.705 -1.1432 -0.4096 -1.1692 - 701POPE C31045477 12.159 6.334 15.897 0.1919 -0.0226 0.4183 - 701POPE H10X45478 12.060 6.379 15.873 -0.2933 -0.8900 0.7794 - 701POPE H10Y45479 12.219 6.421 15.931 -0.0083 0.4570 -0.4703 - 701POPE C31145480 12.153 6.240 16.018 0.0225 -0.0681 0.3613 - 701POPE H11X45481 12.098 6.154 15.974 1.4023 0.2661 -2.0222 - 701POPE H11Y45482 12.256 6.199 16.025 0.4106 0.8425 0.1449 - 701POPE C31245483 12.101 6.285 16.155 -0.5472 0.2860 0.0498 - 701POPE H12X45484 12.167 6.371 16.180 -0.2113 -0.2274 0.9585 - 701POPE H12Y45485 12.111 6.203 16.230 -2.2090 1.8428 1.9554 - 701POPE C31345486 11.961 6.343 16.173 -0.6446 0.2512 -0.5433 - 701POPE H13X45487 11.957 6.440 16.118 0.7940 0.0213 -1.0642 - 701POPE H13Y45488 11.890 6.267 16.133 0.0990 1.4441 -4.1502 - 701POPE C31445489 11.928 6.378 16.318 0.9480 0.7263 -0.3049 - 701POPE H14X45490 11.905 6.283 16.372 -2.2465 1.4996 -0.2842 - 701POPE H14Y45491 12.011 6.430 16.371 2.0169 -1.2792 0.0212 - 701POPE C31545492 11.798 6.458 16.319 0.5875 0.1433 0.5366 - 701POPE H15X45493 11.822 6.554 16.268 -0.7566 0.8392 1.2406 - 701POPE H15Y45494 11.722 6.400 16.263 2.4570 -0.3623 -1.4722 - 701POPE C31645495 11.750 6.488 16.461 0.7703 0.2205 0.6034 - 701POPE H16X45496 11.640 6.500 16.473 0.3829 -2.1932 -0.5414 - 701POPE H16Y45497 11.786 6.409 16.531 -0.8238 -0.2929 0.8443 - 701POPE H16Z45498 11.796 6.580 16.504 -1.1885 1.5365 -0.0977 - 702POPE N45499 6.955 6.056 13.328 -0.6352 -0.9082 0.1526 - 702POPE HN145500 6.946 5.972 13.267 -1.4959 -0.1438 -0.7557 - 702POPE HN245501 6.961 6.014 13.423 -1.1215 -0.5772 0.3296 - 702POPE HN345502 7.041 6.106 13.298 -1.5631 -0.7309 -2.2468 - 702POPE C1245503 6.836 6.147 13.339 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0.5048 -0.3500 0.4432 - 702POPE C2445537 6.289 6.297 14.188 0.5562 0.0944 0.0114 - 702POPE H4R45538 6.264 6.248 14.284 -0.1270 -0.2069 -0.3176 - 702POPE H4S45539 6.322 6.399 14.216 -1.9006 0.9475 -0.1611 - 702POPE C2545540 6.174 6.313 14.087 0.3728 0.3668 0.2624 - 702POPE H5R45541 6.177 6.404 14.024 0.5267 -0.2309 -0.5912 - 702POPE H5S45542 6.190 6.234 14.011 -0.9404 -0.1509 0.5300 - 702POPE C2645543 6.032 6.297 14.141 0.2823 -0.1298 -0.1278 - 702POPE H6R45544 6.009 6.356 14.232 0.3979 0.3981 -0.4427 - 702POPE H6S45545 6.022 6.188 14.162 0.6997 -0.1426 -0.0014 - 702POPE C2745546 5.934 6.349 14.035 -0.4137 -0.4913 0.3410 - 702POPE H7R45547 5.985 6.341 13.937 -0.8724 -1.0758 0.1482 - 702POPE H7S45548 5.924 6.459 14.050 -0.2785 -0.5277 0.7117 - 702POPE C2845549 5.794 6.290 14.024 -0.3902 -0.5606 0.4042 - 702POPE H8R45550 5.803 6.180 14.041 -0.6294 -1.0333 -2.5273 - 702POPE H8S45551 5.727 6.324 14.106 -0.0962 0.6384 0.1463 - 702POPE C2945552 5.728 6.330 13.895 -0.1417 -0.1312 0.4184 - 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5.632 5.749 14.002 0.0034 0.1515 0.4313 - 702POPE H15S45570 5.471 5.801 14.063 -0.6402 1.3985 0.6617 - 702POPE C21645571 5.615 5.763 14.216 0.4230 0.1451 0.1789 - 702POPE H16R45572 5.555 5.828 14.284 -0.6609 -0.9434 0.2655 - 702POPE H16S45573 5.723 5.777 14.236 0.3126 0.2675 0.6728 - 702POPE C21745574 5.580 5.618 14.251 -0.0395 0.2739 0.2603 - 702POPE H17R45575 5.645 5.553 14.188 -0.6905 -1.3207 1.2427 - 702POPE H17S45576 5.470 5.604 14.240 -0.0480 0.8564 -0.3810 - 702POPE C21845577 5.598 5.588 14.400 0.2431 -0.0333 0.1613 - 702POPE H18R45578 5.705 5.594 14.431 0.2551 0.0331 0.1246 - 702POPE H18S45579 5.542 5.663 14.460 0.5028 -1.0868 1.7159 - 702POPE H18T45580 5.563 5.488 14.433 -0.3879 0.3896 0.7728 - 702POPE C3345581 6.591 5.723 14.260 -0.3032 0.5596 0.0283 - 702POPE H3X45582 6.538 5.625 14.252 1.4807 -0.3138 -1.1303 - 702POPE H3Y45583 6.698 5.707 14.286 -0.2641 -1.0484 -1.0740 - 702POPE C3445584 6.530 5.807 14.372 -0.1998 0.0925 0.4334 - 702POPE H4X45585 6.425 5.838 14.349 -0.0410 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10.189 13.784 0.3269 0.1132 0.3351 - 710POPE O1146512 15.216 9.989 13.836 -0.1801 -0.1315 -0.6141 - 710POPE O1246513 15.104 10.014 13.618 0.5251 0.4781 0.2346 - 710POPE C146514 15.289 10.072 13.925 -0.2379 -0.8537 0.1049 - 710POPE HA46515 15.223 10.097 14.011 1.5999 -0.5718 1.4355 - 710POPE HB46516 15.340 10.160 13.880 0.5543 -1.0420 0.6246 - 710POPE C246517 15.412 9.991 13.971 0.3090 -0.0305 0.0989 - 710POPE HS46518 15.368 9.890 13.980 0.4661 0.0260 1.5831 - 710POPE O2146519 15.471 10.031 14.095 0.4882 0.0687 -0.0231 - 710POPE C2146520 15.396 10.015 14.204 0.1682 -0.5918 -0.3384 - 710POPE O2246521 15.284 9.967 14.215 0.1500 -0.4097 0.2671 - 710POPE C2246522 15.472 10.071 14.323 -0.0229 -0.6292 -0.1975 - 710POPE H2R46523 15.486 10.181 14.312 -0.3093 -0.5457 0.2549 - 710POPE H2S46524 15.417 10.049 14.417 -0.7006 -0.0108 -0.4387 - 710POPE C346525 15.518 9.984 13.861 0.6271 0.2138 0.3930 - 710POPE HX46526 15.577 10.078 13.870 -1.4987 1.4676 1.1518 - 710POPE HY46527 15.469 9.987 13.761 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-0.3116 - 710POPE H6R46544 15.925 10.185 14.560 -0.8648 0.3742 0.7124 - 710POPE H6S46545 15.838 10.076 14.663 -0.5721 0.2369 -0.7495 - 710POPE C2746546 16.037 10.010 14.619 -0.2788 -0.0381 0.2907 - 710POPE H7R46547 16.099 10.000 14.527 -0.1024 -1.1348 0.5164 - 710POPE H7S46548 15.996 9.910 14.643 0.3861 -0.3958 -0.0214 - 710POPE C2846549 16.115 10.062 14.740 -0.2001 0.2771 0.1016 - 710POPE H8R46550 16.156 10.162 14.714 -1.3126 0.6514 -0.2120 - 710POPE H8S46551 16.212 10.009 14.737 -0.3858 -0.1311 1.3346 - 710POPE C2946552 16.038 10.069 14.869 0.3905 -0.2740 0.4843 - 710POPE H9146553 16.014 10.174 14.893 0.2462 0.1211 -1.3601 - 710POPE C21046554 15.980 9.969 14.937 0.1823 -0.2346 0.3602 - 710POPE H10146555 15.937 9.994 15.034 -1.2325 -0.0728 -0.3150 - 710POPE C21146556 15.989 9.825 14.897 -0.0716 -0.1961 0.1338 - 710POPE H11R46557 15.901 9.795 14.836 0.5948 1.2717 -1.5557 - 710POPE H11S46558 16.078 9.804 14.833 0.0637 -0.5848 0.4480 - 710POPE C21246559 16.003 9.734 15.019 0.6055 0.3475 0.4541 - 710POPE H12R46560 16.037 9.636 14.978 -1.4472 -0.2497 0.1489 - 710POPE H12S46561 16.095 9.763 15.075 0.6024 -1.0147 1.1779 - 710POPE C21346562 15.880 9.733 15.109 0.4889 0.1965 0.2929 - 710POPE H13R46563 15.865 9.827 15.167 -0.2941 -0.5303 1.2938 - 710POPE H13S46564 15.794 9.715 15.041 -0.3686 -0.4914 1.5644 - 710POPE C21446565 15.875 9.616 15.208 -0.3790 -0.2381 -0.2639 - 710POPE H14R46566 15.965 9.622 15.273 0.4626 -0.6846 -1.3986 - 710POPE H14S46567 15.873 9.524 15.147 -0.6158 0.6026 -1.5254 - 710POPE C21546568 15.744 9.600 15.286 -0.1921 0.0601 0.1114 - 710POPE H15R46569 15.656 9.611 15.219 1.2132 -1.8177 -2.0662 - 710POPE H15S46570 15.730 9.678 15.363 0.4499 -0.6661 0.9792 - 710POPE C21646571 15.729 9.464 15.356 -0.6478 0.2728 0.4290 - 710POPE H16R46572 15.641 9.470 15.424 -2.4240 -0.6933 -1.7632 - 710POPE H16S46573 15.817 9.438 15.418 -1.9354 -1.7334 1.4374 - 710POPE C21746574 15.690 9.351 15.261 0.0960 0.1704 0.2435 - 710POPE H17R46575 15.782 9.338 15.199 0.4083 0.4295 0.6588 - 710POPE H17S46576 15.604 9.376 15.196 -0.3186 0.5304 0.9319 - 710POPE C21846577 15.671 9.214 15.326 0.6982 -0.3610 -0.6988 - 710POPE H18R46578 15.616 9.224 15.422 0.1256 -3.8603 -0.6442 - 710POPE H18S46579 15.615 9.152 15.253 0.6569 -0.8379 -0.2590 - 710POPE H18T46580 15.764 9.158 15.351 0.9138 0.1167 -0.4105 - 710POPE C3346581 15.899 9.794 13.853 -0.1961 -0.0738 0.3021 - 710POPE H3X46582 15.928 9.881 13.789 -1.8198 -1.3881 -2.2726 - 710POPE H3Y46583 15.989 9.731 13.837 -0.7379 -0.8881 0.4546 - 710POPE C3446584 15.906 9.820 14.003 -0.2939 0.0083 0.2874 - 710POPE H4X46585 16.002 9.872 14.024 -0.7269 1.0646 -0.3812 - 710POPE H4Y46586 15.830 9.887 14.050 -0.8230 -1.5298 1.6474 - 710POPE C3546587 15.921 9.692 14.086 -0.5864 -0.1225 0.1391 - 710POPE H5X46588 15.828 9.631 14.085 -1.4080 1.1238 -0.1786 - 710POPE H5Y46589 16.000 9.625 14.047 -0.9218 -1.1953 1.2956 - 710POPE C3646590 15.954 9.721 14.233 0.9930 -0.2000 -0.1979 - 710POPE H6X46591 15.859 9.730 14.290 -0.4875 -0.3718 -2.6273 - 710POPE H6Y46592 16.003 9.820 14.243 1.8755 -0.5736 -0.8558 - 710POPE C3746593 16.047 9.614 14.292 0.4126 -0.2965 0.5312 - 710POPE H7X46594 16.147 9.611 14.244 0.3526 1.9416 0.2229 - 710POPE H7Y46595 16.005 9.514 14.268 -0.5603 0.0403 0.8007 - 710POPE C3846596 16.083 9.639 14.438 -0.0522 0.3090 0.5448 - 710POPE H8X46597 16.147 9.730 14.442 -0.4363 0.6379 -0.9266 - 710POPE H8Y46598 15.987 9.646 14.493 -0.5372 -0.1592 -0.2393 - 710POPE C3946599 16.168 9.528 14.502 -0.5305 -0.3969 -0.0406 - 710POPE H9X46600 16.273 9.530 14.465 -0.0886 1.2487 1.3017 - 710POPE H9Y46601 16.129 9.431 14.466 0.4202 0.0712 -2.3599 - 710POPE C31046602 16.174 9.535 14.655 0.2240 0.6360 -0.1093 - 710POPE H10X46603 16.194 9.640 14.687 1.1002 0.2899 0.4616 - 710POPE H10Y46604 16.068 9.515 14.683 1.4861 -2.3627 2.4003 - 710POPE C31146605 16.276 9.442 14.719 -0.5737 0.0598 0.3138 - 710POPE H11X46606 16.376 9.490 14.720 0.2866 -1.7053 0.6409 - 710POPE H11Y46607 16.272 9.346 14.663 -0.5437 0.0922 0.2636 - 710POPE C31246608 16.250 9.416 14.868 0.2930 0.4660 0.5479 - 710POPE H12X46609 16.145 9.445 14.891 -0.4948 -1.7949 -0.1356 - 710POPE H12Y46610 16.257 9.306 14.881 1.0128 0.5236 0.6260 - 710POPE C31346611 16.348 9.484 14.964 0.1214 0.5376 0.6589 - 710POPE H13X46612 16.315 9.590 14.962 2.6368 1.3467 1.3306 - 710POPE H13Y46613 16.449 9.468 14.920 1.0441 0.9882 2.6249 - 710POPE C31446614 16.335 9.427 15.105 -0.2080 -0.3750 0.2640 - 710POPE H14X46615 16.337 9.316 15.098 -1.2967 -0.3783 -0.0708 - 710POPE H14Y46616 16.427 9.450 15.163 -0.1144 1.6053 -0.6742 - 710POPE C31546617 16.206 9.480 15.169 -0.0631 0.5248 -0.1898 - 710POPE H15X46618 16.128 9.436 15.103 -2.9727 0.3996 3.3151 - 710POPE H15Y46619 16.200 9.590 15.157 0.3466 0.6141 0.3475 - 710POPE C31646620 16.182 9.432 15.313 0.5591 -0.6060 -0.4590 - 710POPE H16X46621 16.200 9.324 15.330 1.2271 -0.9787 -3.3369 - 710POPE H16Y46622 16.248 9.480 15.388 -0.6594 1.0904 -0.4663 - 710POPE H16Z46623 16.079 9.456 15.345 0.2412 -1.0350 -1.1504 - 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735POPE H17R49700 3.076 10.151 14.328 0.4994 -0.1370 0.4230 - 735POPE H17S49701 3.120 10.316 14.314 2.3594 -1.9012 1.1556 - 735POPE C21849702 3.086 10.257 14.523 0.0546 0.3748 -0.1582 - 735POPE H18R49703 3.058 10.165 14.579 1.2116 1.1233 1.6807 - 735POPE H18S49704 3.020 10.330 14.575 0.8086 0.9082 0.0515 - 735POPE H18T49705 3.192 10.286 14.543 -0.6994 1.4611 2.2880 - 735POPE C3349706 1.630 10.150 13.570 -0.3962 -0.0527 -0.1968 - 735POPE H3X49707 1.613 10.209 13.478 -0.5978 -0.0971 -0.1843 - 735POPE H3Y49708 1.538 10.163 13.631 -0.8483 0.8139 -1.0598 - 735POPE C3449709 1.743 10.216 13.649 -0.7126 -0.4485 0.5920 - 735POPE H4X49710 1.714 10.319 13.679 -1.0300 -0.0219 -1.1755 - 735POPE H4Y49711 1.828 10.228 13.578 -2.2162 -1.8855 -1.4789 - 735POPE C3549712 1.799 10.141 13.770 -0.0073 -0.0768 0.4964 - 735POPE H5X49713 1.722 10.150 13.851 0.6304 2.2641 0.8471 - 735POPE H5Y49714 1.811 10.031 13.758 0.3243 -0.0830 0.8627 - 735POPE C3649715 1.935 10.202 13.806 -0.0325 0.0572 0.3658 - 735POPE H6X49716 2.015 10.168 13.738 -0.4059 0.2876 -0.1970 - 735POPE H6Y49717 1.928 10.312 13.795 1.6516 0.1711 0.6396 - 735POPE C3749718 1.956 10.170 13.954 0.2112 0.1439 0.3550 - 735POPE H7X49719 1.960 10.060 13.971 -0.6316 0.0023 -0.3451 - 735POPE H7Y49720 1.867 10.212 14.005 -0.1602 1.4270 -1.3281 - 735POPE C3849721 2.086 10.228 14.009 0.1957 0.6834 -0.1684 - 735POPE H8X49722 2.181 10.178 13.980 0.0831 2.0438 -2.9954 - 735POPE H8Y49723 2.093 10.335 13.981 0.1042 0.3552 -1.4628 - 735POPE C3949724 2.079 10.240 14.161 0.0764 -0.5935 -0.0812 - 735POPE H9X49725 2.015 10.329 14.173 0.5848 -0.2046 -0.3602 - 735POPE H9Y49726 2.041 10.152 14.217 1.6675 -0.3642 1.3706 - 735POPE C31049727 2.202 10.297 14.232 0.0817 -0.3616 -0.2793 - 735POPE H10X49728 2.276 10.214 14.231 1.8216 1.1723 0.7106 - 735POPE H10Y49729 2.234 10.375 14.160 2.2147 -0.5912 0.4064 - 735POPE C31149730 2.170 10.362 14.367 0.1852 -0.0661 -0.3994 - 735POPE H11X49731 2.272 10.400 14.350 0.0824 0.2787 -0.2471 - 735POPE H11Y49732 2.119 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749POPE O3251405 11.015 13.380 14.845 -0.2662 0.9456 -0.3517 - 749POPE C3251406 11.092 13.275 15.048 -0.2648 0.0446 -0.9292 - 749POPE H2X51407 11.164 13.352 15.083 -0.2057 -0.1594 -0.6142 - 749POPE H2Y51408 11.139 13.209 14.973 0.5586 0.3167 -0.6628 - 749POPE C2351409 10.463 13.148 15.291 0.0135 -0.0948 0.1142 - 749POPE H3R51410 10.556 13.091 15.317 0.0062 0.1295 0.6343 - 749POPE H3S51411 10.405 13.103 15.208 0.2015 0.0155 -0.0746 - 749POPE C2451412 10.368 13.159 15.411 0.2073 0.0848 0.2491 - 749POPE H4R51413 10.285 13.226 15.382 1.2674 0.4128 -2.0398 - 749POPE H4S51414 10.333 13.055 15.429 1.7441 -0.4052 0.4686 - 749POPE C2551415 10.431 13.219 15.537 -0.2244 -0.0756 0.5394 - 749POPE H5R51416 10.505 13.141 15.564 0.3642 0.2630 -0.0735 - 749POPE H5S51417 10.486 13.314 15.522 1.0806 -1.1516 -1.5077 - 749POPE C2651418 10.323 13.233 15.645 -0.6069 0.0666 0.1450 - 749POPE H6R51419 10.244 13.157 15.631 -0.7875 0.3510 -0.3857 - 749POPE H6S51420 10.281 13.336 15.632 -1.2845 -0.4294 -1.7127 - 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16.586 -0.1292 -0.2360 0.8993 - 749POPE H18R51453 10.489 14.026 16.645 -1.9441 2.6021 -2.5890 - 749POPE H18S51454 10.594 14.103 16.523 -1.1233 -0.2703 0.6679 - 749POPE H18T51455 10.664 14.000 16.659 -0.6171 -0.5565 1.4002 - 749POPE C3351456 11.034 13.195 15.165 -0.0388 0.1458 -0.7485 - 749POPE H3X51457 10.938 13.147 15.138 -0.9829 1.1960 0.7880 - 749POPE H3Y51458 11.009 13.269 15.244 -0.6828 0.7102 -1.4766 - 749POPE C3451459 11.126 13.088 15.225 -0.0015 0.5107 -0.1357 - 749POPE H4X51460 11.226 13.133 15.242 1.3439 -2.1968 -0.8099 - 749POPE H4Y51461 11.142 13.010 15.147 2.6276 -0.9291 1.8191 - 749POPE C3551462 11.075 13.036 15.359 -0.0192 -0.1791 -0.3990 - 749POPE H5X51463 10.988 12.968 15.342 -0.9211 0.4051 1.8007 - 749POPE H5Y51464 11.053 13.123 15.425 -0.8895 -1.6474 1.2394 - 749POPE C3651465 11.176 12.948 15.432 -0.4900 -0.1507 0.3004 - 749POPE H6X51466 11.261 13.017 15.451 0.3898 -0.7655 -1.4281 - 749POPE H6Y51467 11.213 12.862 15.371 2.0393 -0.6165 2.4656 - 749POPE C3751468 11.119 12.893 15.563 -0.4629 0.5205 0.5929 - 749POPE H7X51469 11.041 12.819 15.538 -0.8957 0.8191 1.0526 - 749POPE H7Y51470 11.204 12.841 15.614 -0.3195 1.1582 1.0030 - 749POPE C3851471 11.060 12.988 15.667 -0.2680 0.4635 0.7644 - 749POPE H8X51472 11.109 13.088 15.658 0.0599 0.1983 -0.4874 - 749POPE H8Y51473 10.952 13.003 15.641 0.4780 1.5778 -1.7589 - 749POPE C3951474 11.059 12.935 15.810 -0.3908 -0.1363 0.5430 - 749POPE H9X51475 11.000 12.841 15.801 3.3464 -2.5078 0.3959 - 749POPE H9Y51476 11.163 12.912 15.844 0.1077 0.1645 -0.7848 - 749POPE C31051477 11.002 13.026 15.918 -0.3975 0.1243 0.3179 - 749POPE H10X51478 10.895 13.021 15.890 -0.3910 -0.8602 0.5017 - 749POPE H10Y51479 11.034 13.133 15.916 0.4035 -0.1772 -2.2704 - 749POPE C31151480 11.010 12.975 16.062 -0.5298 0.2285 0.3793 - 749POPE H11X51481 11.024 12.864 16.057 -0.9718 0.2401 -0.9749 - 749POPE H11Y51482 11.094 13.018 16.121 0.6636 -0.2611 -0.9541 - 749POPE C31251483 10.884 13.002 16.143 -0.5388 0.6471 0.2162 - 749POPE H12X51484 10.868 13.111 16.124 -4.0373 0.6211 2.9476 - 749POPE H12Y51485 10.797 12.948 16.099 -1.0688 0.8317 1.0508 - 749POPE C31351486 10.885 12.979 16.294 -0.1547 0.4270 0.1923 - 749POPE H13X51487 10.963 13.032 16.353 -0.2573 1.9566 -1.0357 - 749POPE H13Y51488 10.789 13.019 16.334 -0.2906 0.8058 -0.5419 - 749POPE C31451489 10.898 12.828 16.316 -0.3674 0.3998 0.1537 - 749POPE H14X51490 10.837 12.774 16.241 -0.8686 2.0241 -0.6144 - 749POPE H14Y51491 11.005 12.803 16.299 0.0342 1.9493 0.3967 - 749POPE C31551492 10.839 12.782 16.450 -0.1651 -0.0211 0.1078 - 749POPE H15X51493 10.909 12.805 16.533 0.2483 -1.8883 0.2754 - 749POPE H15Y51494 10.741 12.831 16.465 -0.6277 -0.6878 -0.7755 - 749POPE C31651495 10.826 12.630 16.455 -0.3065 -0.0138 0.0794 - 749POPE H16X51496 10.802 12.584 16.357 -3.5724 0.0399 0.8559 - 749POPE H16Y51497 10.922 12.584 16.487 -0.6895 -2.3561 -2.1790 - 749POPE H16Z51498 10.756 12.604 16.537 -0.4856 -2.4506 -0.8401 - 750POPE N51499 13.495 12.721 14.357 -0.2208 0.2061 0.0929 - 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0.9018 - 750POPE HB51516 13.168 12.605 14.763 0.6250 -0.5537 0.0366 - 750POPE C251517 13.005 12.473 14.812 0.3325 0.0016 0.1921 - 750POPE HS51518 12.930 12.552 14.838 -1.0593 -2.0471 2.5007 - 750POPE O2151519 13.079 12.439 14.929 0.7551 0.1646 -0.0359 - 750POPE C2151520 13.103 12.541 15.011 -0.1122 0.1860 0.2014 - 750POPE O2251521 13.064 12.655 14.988 0.3135 0.2950 0.0626 - 750POPE C2251522 13.191 12.497 15.127 -0.1820 -0.0799 0.1571 - 750POPE H2R51523 13.196 12.386 15.129 -2.6942 -0.1910 0.1266 - 750POPE H2S51524 13.293 12.539 15.118 -0.2337 0.2575 1.0570 - 750POPE C351525 12.934 12.346 14.763 -0.6428 0.6242 -0.0447 - 750POPE HX51526 13.002 12.296 14.691 -0.7448 -0.4919 0.6212 - 750POPE HY51527 12.851 12.365 14.693 -2.3663 -1.0829 1.5170 - 750POPE O3151528 12.905 12.252 14.868 -0.1491 0.2973 -0.2098 - 750POPE C3151529 12.801 12.288 14.944 -0.5670 -0.3202 -0.4970 - 750POPE O3251530 12.726 12.380 14.916 0.0516 0.1956 -0.4844 - 750POPE C3251531 12.773 12.200 15.064 0.3540 -0.0484 -0.0913 - 750POPE H2X51532 12.719 12.260 15.140 -0.6818 0.2150 -1.0405 - 750POPE H2Y51533 12.869 12.165 15.110 0.4786 0.7652 0.2520 - 750POPE C2351534 13.128 12.526 15.264 -0.2095 0.5679 0.0177 - 750POPE H3R51535 13.207 12.518 15.341 -0.2427 -0.9629 -0.1066 - 750POPE H3S51536 13.090 12.630 15.276 0.2645 0.7019 0.3371 - 750POPE C2451537 13.011 12.433 15.295 0.4187 -0.2184 0.0157 - 750POPE H4R51538 12.971 12.379 15.207 -2.6376 1.7715 0.1690 - 750POPE H4S51539 12.922 12.494 15.321 0.2846 -0.0082 -0.9559 - 750POPE C2551540 13.036 12.332 15.408 -0.0840 -0.2441 0.1145 - 750POPE H5R51541 13.113 12.372 15.477 -0.4428 -0.5789 0.7079 - 750POPE H5S51542 12.940 12.322 15.463 1.1822 1.0331 2.5650 - 750POPE C2651543 13.069 12.195 15.348 -0.2847 -0.0866 -0.3567 - 750POPE H6R51544 12.984 12.167 15.282 0.3754 0.2699 -1.3617 - 750POPE H6S51545 13.165 12.197 15.291 0.0490 -0.1696 0.2165 - 750POPE C2751546 13.091 12.098 15.464 -0.1019 -0.0678 -0.3758 - 750POPE H7R51547 13.104 11.995 15.423 -1.3115 -0.3974 0.0356 - 750POPE H7S51548 13.003 12.105 15.532 1.6707 -0.9566 2.0256 - 750POPE C2851549 13.210 12.127 15.556 -0.4158 -0.6941 0.2354 - 750POPE H8R51550 13.301 12.127 15.493 -1.3326 -0.1675 -1.1004 - 750POPE H8S51551 13.198 12.229 15.598 2.6638 0.5585 -1.9230 - 750POPE C2951552 13.224 12.034 15.673 -0.4948 -0.6254 0.2956 - 750POPE H9151553 13.188 11.932 15.656 -1.3881 -0.1134 -0.9377 - 750POPE C21051554 13.285 12.062 15.789 0.0051 0.0874 -0.1310 - 750POPE H10151555 13.285 11.988 15.870 0.7344 -1.3882 -1.4720 - 750POPE C21151556 13.351 12.190 15.833 -0.1193 0.0607 0.1353 - 750POPE H11R51557 13.323 12.271 15.763 -0.3217 -0.8074 -0.8060 - 750POPE H11S51558 13.462 12.179 15.823 -0.2248 -0.1543 -0.8074 - 750POPE C21251559 13.326 12.217 15.982 0.2309 0.5428 0.0921 - 750POPE H12R51560 13.285 12.320 15.987 -0.6741 0.1888 -0.0036 - 750POPE H12S51561 13.243 12.154 16.021 0.7979 0.5600 1.3279 - 750POPE C21351562 13.451 12.208 16.069 -0.1813 0.0260 0.6403 - 750POPE H13R51563 13.432 12.256 16.167 1.1645 0.7407 0.5591 - 750POPE H13S51564 13.539 12.260 16.026 -1.7650 2.5578 0.4573 - 750POPE C21451565 13.484 12.062 16.099 -0.4869 -0.2038 -0.1503 - 750POPE H14R51566 13.595 12.061 16.110 -0.3882 -0.3654 -1.1822 - 750POPE H14S51567 13.450 11.997 16.016 -0.8556 -0.5561 0.2803 - 750POPE C21551568 13.423 12.004 16.227 -0.0396 -0.3642 0.0054 - 750POPE H15R51569 13.312 11.997 16.223 -0.0777 -0.4848 1.4323 - 750POPE H15S51570 13.457 12.064 16.314 -1.0388 -0.8837 0.7405 - 750POPE C21651571 13.460 11.857 16.252 -0.0667 -0.4062 -0.1733 - 750POPE H16R51572 13.561 11.837 16.212 -0.5614 -2.1082 -0.5613 - 750POPE H16S51573 13.465 11.837 16.361 0.2587 -2.5666 -0.5816 - 750POPE C21751574 13.353 11.759 16.203 -0.2357 -0.3496 0.1037 - 750POPE H17R51575 13.256 11.782 16.252 0.5415 0.4568 1.2852 - 750POPE H17S51576 13.341 11.783 16.095 -0.9009 -0.0609 0.2371 - 750POPE C21851577 13.398 11.618 16.237 0.0493 -0.2073 0.3138 - 750POPE H18R51578 13.385 11.608 16.347 1.0471 -1.6916 0.3135 - 750POPE H18S51579 13.339 11.534 16.195 0.7358 0.0169 -1.0885 - 750POPE H18T51580 13.507 11.601 16.219 0.3992 1.1826 1.0930 - 750POPE C3351581 12.700 12.071 15.027 -0.1659 0.0664 0.5261 - 750POPE H3X51582 12.661 12.025 15.121 1.0690 -1.8779 0.0959 - 750POPE H3Y51583 12.618 12.083 14.952 -0.4922 -2.3005 0.4921 - 750POPE C3451584 12.801 11.976 14.964 0.1351 0.6223 0.1641 - 750POPE H4X51585 12.750 11.906 14.894 1.1154 0.5110 -0.4488 - 750POPE H4Y51586 12.871 12.031 14.897 0.4552 0.4963 0.3986 - 750POPE C3551587 12.888 11.897 15.062 -0.2466 0.0290 0.0360 - 750POPE H5X51588 12.968 11.842 15.007 -0.5886 -0.9138 0.4959 - 750POPE H5Y51589 12.941 11.965 15.133 1.3560 0.9644 -2.0441 - 750POPE C3651590 12.820 11.792 15.149 0.5165 -0.7177 -0.2849 - 750POPE H6X51591 12.735 11.749 15.092 -0.1405 -1.5673 1.2987 - 750POPE H6Y51592 12.782 11.839 15.243 -0.6738 1.4183 -1.8490 - 750POPE C3751593 12.915 11.678 15.187 0.4037 -0.4607 0.7875 - 750POPE H7X51594 12.902 11.655 15.295 -1.3688 -1.6254 0.3130 - 750POPE H7Y51595 13.021 11.710 15.176 0.3734 -1.0244 -1.1405 - 750POPE C3851596 12.909 11.552 15.100 0.7209 -0.2514 0.4540 - 750POPE H8X51597 12.978 11.480 15.147 0.7630 -0.4317 0.1022 - 750POPE H8Y51598 12.803 11.517 15.096 0.6187 0.0558 0.4141 - 750POPE C3951599 12.964 11.577 14.959 0.2098 0.4014 0.3624 - 750POPE H9X51600 13.063 11.626 14.975 1.6376 -2.3353 -0.1050 - 750POPE H9Y51601 12.906 11.659 14.912 -0.6606 -0.8530 -0.7488 - 750POPE C31051602 12.965 11.458 14.863 0.1616 0.6233 0.0874 - 750POPE H10X51603 12.859 11.435 14.836 1.1566 -3.3782 -0.4985 - 750POPE H10Y51604 13.010 11.484 14.765 -0.3681 0.9948 -0.0626 - 750POPE C31151605 13.048 11.339 14.911 -0.7898 -0.1737 -0.2198 - 750POPE H11X51606 13.015 11.319 15.015 3.2024 -1.5184 0.8486 - 750POPE H11Y51607 13.148 11.387 14.918 -1.2394 0.6951 0.3383 - 750POPE C31251608 13.048 11.219 14.816 -0.3930 -0.2277 -0.1505 - 750POPE H12X51609 13.085 11.132 14.874 -1.3431 -1.4151 -1.3156 - 750POPE H12Y51610 12.943 11.188 14.798 0.3843 -2.9863 0.0832 - 750POPE C31351611 13.125 11.228 14.685 0.2072 0.0376 0.2084 - 750POPE H13X51612 13.053 11.269 14.610 -1.3368 -0.3045 1.5128 - 750POPE H13Y51613 13.154 11.124 14.656 -1.6678 -1.2465 2.8893 - 750POPE C31451614 13.259 11.300 14.697 0.2505 0.0230 -0.1262 - 750POPE H14X51615 13.244 11.410 14.702 -2.2483 -0.2494 -2.0430 - 750POPE H14Y51616 13.308 11.271 14.793 3.3693 3.0382 -0.8139 - 750POPE C31551617 13.350 11.286 14.575 0.4329 -0.3180 0.0459 - 750POPE H15X51618 13.296 11.333 14.491 0.2547 1.5632 1.2075 - 750POPE H15Y51619 13.361 11.178 14.552 -0.2757 0.1576 -2.5429 - 750POPE C31651620 13.483 11.361 14.587 0.0027 0.2910 0.9966 - 750POPE H16X51621 13.459 11.470 14.595 0.8322 0.5332 0.1841 - 750POPE H16Y51622 13.543 11.341 14.496 0.3790 1.9093 0.8840 - 750POPE H16Z51623 13.540 11.327 14.676 -1.1008 1.4342 2.1483 - 751POPE N51624 11.519 1.454 14.907 0.4774 0.0126 -0.0489 - 751POPE HN151625 11.442 1.521 14.889 -0.7837 -1.3151 0.2892 - 751POPE HN251626 11.470 1.367 14.937 0.2059 0.8544 1.9370 - 751POPE HN351627 11.559 1.436 14.813 -1.7654 -0.3275 -0.9621 - 751POPE C1251628 11.629 1.508 14.995 0.1022 0.3023 0.2345 - 751POPE H12A51629 11.707 1.429 15.000 -2.1214 -1.7916 1.8109 - 751POPE H12B51630 11.670 1.597 14.943 -1.7464 0.5460 -0.8117 - 751POPE C1151631 11.575 1.540 15.134 0.2730 0.3219 0.3012 - 751POPE H11A51632 11.651 1.607 15.179 1.1115 -0.0976 -0.5104 - 751POPE H11B51633 11.565 1.448 15.195 3.9438 0.6510 1.3942 - 751POPE P51634 11.306 1.574 15.164 0.0090 0.1804 -0.2411 - 751POPE O1351635 11.281 1.461 15.072 0.0551 -0.4616 0.5396 - 751POPE O1451636 11.214 1.690 15.149 0.0481 0.2121 -0.2123 - 751POPE O1151637 11.315 1.514 15.311 0.9210 0.1058 -0.3268 - 751POPE O1251638 11.455 1.617 15.125 0.1802 0.1965 0.4343 - 751POPE C151639 11.301 1.372 15.326 -0.0938 0.2224 -0.1957 - 751POPE HA51640 11.200 1.335 15.297 0.0997 0.8408 -1.6915 - 751POPE HB51641 11.382 1.323 15.268 -0.0911 -0.6595 0.5542 - 751POPE C251642 11.313 1.334 15.474 0.0283 0.0111 -0.2530 - 751POPE HS51643 11.381 1.412 15.513 -1.3981 -0.4290 3.1809 - 751POPE O2151644 11.372 1.204 15.480 -0.1393 -0.0547 -0.0212 - 751POPE C2151645 11.472 1.198 15.569 -0.1144 0.2144 -0.0249 - 751POPE O2251646 11.498 1.287 15.648 -0.8019 -0.0298 0.4782 - 751POPE C2251647 11.544 1.064 15.569 -0.0177 0.2676 -0.1819 - 751POPE H2R51648 11.471 0.985 15.598 0.0984 0.1871 -0.1073 - 751POPE H2S51649 11.558 1.057 15.459 1.1674 -2.8919 0.1647 - 751POPE C351650 11.180 1.334 15.552 0.0304 0.5994 -0.2618 - 751POPE HX51651 11.104 1.262 15.515 1.0751 -0.5609 -0.1296 - 751POPE HY51652 11.146 1.438 15.530 -1.2806 0.4383 0.9940 - 751POPE O3151653 11.199 1.329 15.693 0.3408 0.3239 -0.3115 - 751POPE C3151654 11.171 1.210 15.747 0.9318 0.1216 -0.4386 - 751POPE O3251655 11.107 1.123 15.691 -0.3564 0.9394 -0.2596 - 751POPE C3251656 11.221 1.199 15.890 -0.0212 -0.6552 -0.1709 - 751POPE H2X51657 11.198 1.292 15.947 0.7235 -0.8055 0.3744 - 751POPE H2Y51658 11.330 1.183 15.881 -0.2152 -1.1398 -1.5177 - 751POPE C2351659 11.677 1.051 15.643 -0.2291 0.0836 0.1587 - 751POPE H3R51660 11.743 1.129 15.600 1.8866 -1.2373 0.9561 - 751POPE H3S51661 11.727 0.958 15.608 -0.2375 0.6952 -1.4988 - 751POPE C2451662 11.661 1.056 15.795 -0.3204 0.4771 0.1429 - 751POPE H4R51663 11.592 1.135 15.833 1.7978 1.5489 1.7997 - 751POPE H4S51664 11.761 1.080 15.838 0.6716 -1.7276 -0.9542 - 751POPE C2551665 11.601 0.933 15.862 0.1878 0.2664 0.2025 - 751POPE H5R51666 11.649 0.835 15.838 -3.3722 -2.0389 2.3254 - 751POPE H5S51667 11.495 0.931 15.828 0.2684 -1.5690 0.0386 - 751POPE C2651668 11.602 0.945 16.015 0.4894 -0.3548 0.2562 - 751POPE H6R51669 11.530 0.876 16.065 -1.4713 1.2567 -0.2951 - 751POPE H6S51670 11.567 1.046 16.047 -1.5422 -0.4685 -1.5383 - 751POPE C2751671 11.738 0.918 16.078 0.5289 -0.2078 0.2299 - 751POPE H7R51672 11.757 0.813 16.047 -1.5872 0.1008 -2.0913 - 751POPE H7S51673 11.805 0.984 16.018 -0.7499 1.3393 0.5123 - 751POPE C2851674 11.750 0.928 16.230 0.4665 1.0396 0.1567 - 751POPE H8R51675 11.691 1.016 16.265 1.7052 2.2689 -0.8442 - 751POPE H8S51676 11.856 0.934 16.260 0.5389 -0.7688 0.3292 - 751POPE C2951677 11.683 0.808 16.293 1.0005 0.6891 0.0564 - 751POPE H9151678 11.576 0.814 16.316 0.6935 0.3187 -1.3035 - 751POPE C21051679 11.746 0.696 16.330 -0.1527 0.0187 -0.0506 - 751POPE H10151680 11.682 0.627 16.388 1.1764 -0.7656 0.4799 - 751POPE C21151681 11.891 0.660 16.315 -0.3444 -0.7314 -0.1662 - 751POPE H11R51682 11.937 0.716 16.231 -1.1060 -0.0928 -0.1441 - 751POPE H11S51683 11.903 0.554 16.282 -2.0046 0.1499 -3.6791 - 751POPE C21251684 11.977 0.695 16.436 -1.1868 0.4509 0.1055 - 751POPE H12R51685 12.083 0.669 16.417 -1.5980 -1.2838 0.1303 - 751POPE H12S51686 11.972 0.806 16.435 -1.0456 0.4479 -1.0104 - 751POPE C21351687 11.945 0.625 16.569 0.5390 -0.0211 0.2595 - 751POPE H13R51688 11.836 0.635 16.589 0.4892 2.8807 -1.4179 - 751POPE H13S51689 11.988 0.523 16.556 -1.3389 -0.6636 -0.9792 - 751POPE C21451690 12.027 0.687 16.682 0.4322 -0.0113 0.3287 - 751POPE H14R51691 11.999 0.793 16.702 2.4903 0.2287 1.9414 - 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14.657 -0.3495 -0.1075 0.2808 - 753POPE C3151904 6.106 14.794 14.656 -0.0168 -0.4079 -0.1118 - 753POPE O3251905 6.063 14.734 14.560 -0.3852 -0.0021 -0.1986 - 753POPE C3251906 6.059 14.770 14.799 -1.0552 -0.8835 -0.5406 - 753POPE H2X51907 6.045 14.660 14.809 0.6338 -1.1322 -0.7727 - 753POPE H2Y51908 6.149 14.789 14.862 0.1255 -2.0897 -1.8550 - 753POPE C2351909 5.929 15.322 14.733 -0.3922 0.7364 0.2034 - 753POPE H3R51910 5.873 15.227 14.744 1.7184 -0.8996 -3.0930 - 753POPE H3S51911 5.883 15.376 14.647 -1.2153 0.9708 0.7884 - 753POPE C2451912 5.902 15.414 14.853 -0.1394 0.5527 0.4046 - 753POPE H4R51913 5.799 15.454 14.842 0.3377 1.4166 -1.0203 - 753POPE H4S51914 5.973 15.500 14.846 -0.3849 0.8598 1.8512 - 753POPE C2551915 5.912 15.334 14.983 0.0939 0.1961 0.1719 - 753POPE H5R51916 5.913 15.409 15.065 0.9355 -1.3377 1.5470 - 753POPE H5S51917 6.005 15.274 14.974 0.9760 1.4432 0.8784 - 753POPE C2651918 5.790 15.243 15.003 0.5249 -0.3875 0.1399 - 753POPE H6R51919 5.801 15.151 14.942 -2.3018 -1.2428 0.9217 - 753POPE H6S51920 5.697 15.295 14.972 0.4864 -0.3557 0.3133 - 753POPE C2751921 5.780 15.192 15.146 0.0747 0.7171 0.4969 - 753POPE H7R51922 5.738 15.090 15.143 1.8363 -0.0633 2.2625 - 753POPE H7S51923 5.878 15.191 15.199 0.7722 2.0165 -0.7368 - 753POPE C2851924 5.684 15.275 15.232 -0.0509 0.5156 0.5478 - 753POPE H8R51925 5.606 15.328 15.174 -0.7697 -1.2999 -0.1354 - 753POPE H8S51926 5.742 15.359 15.277 1.4677 -1.2800 1.9917 - 753POPE C2951927 5.626 15.192 15.344 -0.2576 -0.2651 -0.1393 - 753POPE H9151928 5.555 15.117 15.307 -1.5086 0.4017 0.8820 - 753POPE C21051929 5.654 15.180 15.474 -0.0370 0.4610 -0.1079 - 753POPE H10151930 5.606 15.108 15.542 -1.8601 -1.5355 -3.5048 - 753POPE C21151931 5.754 15.261 15.551 -0.0250 -0.2089 0.5777 - 753POPE H11R51932 5.766 15.367 15.520 -0.1805 -0.5790 -0.7734 - 753POPE H11S51933 5.721 15.263 15.657 0.6492 1.0810 0.7687 - 753POPE C21251934 5.882 15.178 15.561 -0.2285 -0.6234 -0.3508 - 753POPE H12R51935 5.873 15.068 15.571 -2.3205 -0.6501 -2.5299 - 753POPE H12S51936 5.934 15.193 15.464 0.0745 -0.6026 -0.1896 - 753POPE C21351937 5.963 15.225 15.682 -0.8813 -0.2921 -0.0478 - 753POPE H13R51938 5.963 15.336 15.686 -1.4445 -0.3573 1.9481 - 753POPE H13S51939 6.064 15.195 15.648 -0.7398 0.0115 0.1106 - 753POPE C21451940 5.945 15.162 15.820 0.0823 0.0029 0.2086 - 753POPE H14R51941 5.940 15.052 15.803 -1.8381 0.2041 -0.5039 - 753POPE H14S51942 5.847 15.190 15.864 0.1289 -0.5130 0.6453 - 753POPE C21551943 6.061 15.198 15.914 0.5179 -0.0382 -0.3225 - 753POPE H15R51944 6.158 15.172 15.865 -0.4500 0.4148 -2.4951 - 753POPE H15S51945 6.060 15.308 15.923 0.5327 -0.1855 1.4992 - 753POPE C21651946 6.054 15.117 16.043 -0.1269 0.3032 -0.1401 - 753POPE H16R51947 6.055 15.008 16.020 -2.4076 0.4888 -1.1472 - 753POPE H16S51948 5.956 15.139 16.091 1.3873 1.6418 2.4012 - 753POPE C21751949 6.166 15.156 16.141 -0.1465 0.5450 -0.2188 - 753POPE H17R51950 6.149 15.262 16.169 -1.3119 0.2361 0.2477 - 753POPE H17S51951 6.261 15.142 16.085 0.4425 0.2190 0.8706 - 753POPE C21851952 6.170 15.073 16.269 0.2437 0.4616 -0.2796 - 753POPE H18R51953 6.270 15.090 16.315 -0.9604 1.0015 2.1755 - 753POPE H18S51954 6.092 15.101 16.343 2.4232 1.6841 1.5553 - 753POPE H18T51955 6.160 14.964 16.248 1.6259 0.2310 0.2728 - 753POPE C3351956 5.938 14.854 14.839 -0.2773 -0.0833 0.1307 - 753POPE H3X51957 5.846 14.803 14.801 -0.2804 1.8963 -2.4953 - 753POPE H3Y51958 5.951 14.957 14.801 2.5713 -0.1378 0.9227 - 753POPE C3451959 5.930 14.847 14.992 -0.6095 0.2568 0.1367 - 753POPE H4X51960 5.833 14.868 15.041 -0.9613 -0.7736 -0.1140 - 753POPE H4Y51961 5.951 14.741 15.020 -1.7732 0.0213 0.0972 - 753POPE C3551962 6.035 14.941 15.052 -0.0950 -0.1811 -0.0873 - 753POPE H5X51963 6.121 14.958 14.982 1.3295 -2.1687 1.1754 - 753POPE H5Y51964 5.993 15.043 15.064 -0.2941 -0.2399 -0.2551 - 753POPE C3651965 6.096 14.899 15.186 0.4576 1.0735 0.0600 - 753POPE H6X51966 6.124 14.791 15.179 1.3693 1.3962 -1.3359 - 753POPE H6Y51967 6.186 14.963 15.201 -0.4107 2.1734 0.5410 - 753POPE C3751968 6.001 14.911 15.304 0.0919 0.1131 -0.1376 - 753POPE H7X51969 5.990 15.018 15.330 0.3923 0.6936 -2.4061 - 753POPE H7Y51970 5.903 14.874 15.265 0.4323 -0.2843 -0.6246 - 753POPE C3851971 6.047 14.828 15.424 -0.0766 -0.4312 -0.4410 - 753POPE H8X51972 5.963 14.816 15.496 -1.1513 -1.4614 -1.8751 - 753POPE H8Y51973 6.080 14.724 15.403 -1.7379 -1.2291 0.8411 - 753POPE C3951974 6.169 14.884 15.498 -0.3937 -0.4388 0.0795 - 753POPE H9X51975 6.145 14.984 15.540 0.8391 -0.2775 0.4146 - 753POPE H9Y51976 6.252 14.901 15.426 0.3385 -2.3986 0.4639 - 753POPE C31051977 6.216 14.789 15.609 0.1136 -0.3418 -0.0488 - 753POPE H10X51978 6.210 14.682 15.580 -2.4903 0.3598 -2.2267 - 753POPE H10Y51979 6.322 14.812 15.632 -1.0078 4.8349 0.1877 - 753POPE C31151980 6.143 14.805 15.742 0.2533 -0.2827 0.0275 - 753POPE H11X51981 6.148 14.915 15.753 0.4197 -0.2988 0.1135 - 753POPE H11Y51982 6.039 14.770 15.723 -0.3295 0.4541 1.8489 - 753POPE C31251983 6.202 14.727 15.860 0.8537 -0.7954 -0.6095 - 753POPE H12X51984 6.125 14.723 15.940 1.5164 -0.1051 0.0637 - 753POPE H12Y51985 6.222 14.624 15.824 -1.0721 -1.1291 -0.7381 - 753POPE C31351986 6.320 14.805 15.918 0.5722 -0.7140 -0.1426 - 753POPE H13X51987 6.379 14.842 15.832 0.7883 1.0664 0.7651 - 753POPE H13Y51988 6.274 14.888 15.977 -0.3020 -1.9117 0.8668 - 753POPE C31451989 6.401 14.711 16.008 0.3276 -0.2447 0.5793 - 753POPE H14X51990 6.436 14.624 15.949 0.5625 0.5704 -0.4965 - 753POPE H14Y51991 6.341 14.667 16.090 -1.5391 1.3019 0.0710 - 753POPE C31551992 6.527 14.781 16.060 0.3874 -0.0328 0.1555 - 753POPE H15X51993 6.578 14.827 15.973 0.6830 0.5450 0.6392 - 753POPE H15Y51994 6.593 14.706 16.108 0.5648 0.5025 0.7517 - 753POPE C31651995 6.491 14.887 16.164 0.2773 0.1420 -0.0482 - 753POPE H16X51996 6.429 14.965 16.114 0.8767 -0.6832 -2.0758 - 753POPE H16Y51997 6.425 14.851 16.246 -0.9283 2.0847 -0.1715 - 753POPE H16Z51998 6.580 14.936 16.208 -0.5214 1.6748 -0.1481 - 754POPE N51999 1.990 15.151 13.275 0.2922 -0.1912 -0.1785 - 754POPE HN152000 1.886 15.144 13.272 0.3415 0.0418 -2.4981 - 754POPE HN252001 2.028 15.098 13.193 2.9144 -1.1949 1.6690 - 754POPE HN352002 2.018 15.096 13.359 -1.8997 1.7665 1.8579 - 754POPE C1252003 2.015 15.299 13.263 0.4307 -0.1753 0.3522 - 754POPE H12A52004 1.979 15.342 13.168 -0.7438 -1.2309 0.3298 - 754POPE H12B52005 1.952 15.355 13.335 -1.6141 -1.7014 -0.2532 - 754POPE C1152006 2.158 15.331 13.309 0.3762 -0.2787 0.6008 - 754POPE H11A52007 2.225 15.297 13.227 -0.1678 0.9685 -0.3692 - 754POPE H11B52008 2.170 15.280 13.407 -0.5190 1.5690 1.6815 - 754POPE P52009 2.290 15.568 13.300 -0.1892 0.1171 0.2790 - 754POPE O1352010 2.394 15.499 13.219 -0.3017 0.5064 -0.1911 - 754POPE O1452011 2.249 15.706 13.264 0.3734 0.3491 0.5218 - 754POPE O1152012 2.343 15.575 13.451 0.1536 0.8793 0.1316 - 754POPE O1252013 2.166 15.472 13.329 -0.2470 -0.0684 -0.6138 - 754POPE C152014 2.271 15.568 13.575 0.1429 -0.1246 0.0626 - 754POPE HA52015 2.178 15.508 13.562 -1.9942 2.9901 0.8527 - 754POPE HB52016 2.235 15.671 13.596 -1.8746 -0.7993 -0.0887 - 754POPE C252017 2.360 15.515 13.688 -0.0647 0.1366 0.3554 - 754POPE HS52018 2.288 15.475 13.762 -0.0512 -0.6300 -0.0564 - 754POPE O2152019 2.429 15.627 13.745 -0.1145 0.2187 0.2563 - 754POPE C2152020 2.444 15.625 13.877 -0.2004 -0.0529 0.2576 - 754POPE O2252021 2.414 15.533 13.951 0.6757 -0.4809 0.0824 - 754POPE C2252022 2.523 15.751 13.910 -0.0764 -0.1902 0.4976 - 754POPE H2R52023 2.455 15.838 13.903 -1.0511 -1.0037 -0.2328 - 754POPE H2S52024 2.610 15.758 13.842 0.5454 -0.5897 1.2424 - 754POPE C352025 2.453 15.403 13.639 -0.4027 -0.2238 0.5266 - 754POPE HX52026 2.506 15.419 13.543 0.0737 2.9815 1.3150 - 754POPE HY52027 2.380 15.321 13.618 -0.0061 -0.2439 -0.8170 - 754POPE O3152028 2.543 15.365 13.743 -0.2015 -0.2817 0.3233 - 754POPE C3152029 2.643 15.284 13.706 0.3502 0.6361 -0.1994 - 754POPE O3252030 2.646 15.223 13.601 -0.8114 -0.6266 0.4883 - 754POPE C3252031 2.743 15.267 13.820 -0.0550 0.7509 0.1699 - 754POPE H2X52032 2.731 15.157 13.808 -3.4186 1.4867 -3.2435 - 754POPE H2Y52033 2.839 15.306 13.778 0.4908 1.5070 2.1140 - 754POPE C2352034 2.578 15.752 14.053 0.3445 -0.4272 0.3388 - 754POPE H3R52035 2.618 15.650 14.073 2.4399 0.2118 -0.6235 - 754POPE H3S52036 2.501 15.758 14.133 -0.2973 3.8496 -0.5911 - 754POPE C2452037 2.691 15.852 14.070 0.2668 -0.3049 0.1318 - 754POPE H4R52038 2.654 15.943 14.017 0.5676 0.1911 0.7721 - 754POPE H4S52039 2.776 15.813 14.010 -1.0233 -0.8808 -1.2985 - 754POPE C2552040 2.744 15.881 14.211 -0.4602 -0.3875 0.4189 - 754POPE H5R52041 2.846 15.925 14.208 -0.9425 0.7959 1.0845 - 754POPE H5S52042 2.747 15.795 14.281 0.1547 0.5794 1.5938 - 754POPE C2652043 2.666 15.999 14.271 -0.6607 -0.3115 0.0166 - 754POPE H6R52044 2.664 16.079 14.195 -2.8844 -0.6829 -0.3051 - 754POPE H6S52045 2.567 15.950 14.281 -2.2770 2.8832 -0.5406 - 754POPE C2752046 2.710 16.053 14.407 0.0615 0.0452 -0.3547 - 754POPE H7R52047 2.808 16.104 14.396 0.3952 -0.9739 -2.0455 - 754POPE H7S52048 2.638 16.131 14.443 0.6365 0.2837 0.2891 - 754POPE C2852049 2.706 15.944 14.515 0.2559 0.1733 -0.2143 - 754POPE H8R52050 2.732 15.997 14.609 -0.6190 1.8638 -0.9221 - 754POPE H8S52051 2.773 15.860 14.488 -0.0720 -0.3217 0.5116 - 754POPE C2952052 2.570 15.883 14.537 0.2369 0.3132 0.0486 - 754POPE H9152053 2.493 15.893 14.459 -0.8804 -0.6831 1.0340 - 754POPE C21052054 2.539 15.813 14.646 0.1797 0.2909 0.0184 - 754POPE H10152055 2.438 15.768 14.653 0.8897 -1.3072 0.0806 - 754POPE C21152056 2.640 15.783 14.753 0.0938 0.2412 0.0867 - 754POPE H11R52057 2.742 15.776 14.709 -0.2828 0.0406 -0.7597 - 754POPE H11S52058 2.650 15.867 14.824 -0.8743 0.2755 0.1847 - 754POPE C21252059 2.618 15.656 14.836 -0.7223 0.7454 0.6525 - 754POPE H12R52060 2.695 15.650 14.916 -1.4785 2.6658 1.5130 - 754POPE H12S52061 2.628 15.567 14.770 0.9118 1.4326 -0.0334 - 754POPE C21352062 2.483 15.650 14.906 -0.7118 -0.3891 0.5722 - 754POPE H13R52063 2.401 15.661 14.832 1.0530 1.8125 -1.0187 - 754POPE H13S52064 2.464 15.550 14.952 -1.5300 -0.5403 -0.1016 - 754POPE C21452065 2.478 15.750 15.022 -0.9186 -0.0933 0.3153 - 754POPE H14R52066 2.504 15.854 14.993 -1.1606 -0.0438 0.2643 - 754POPE H14S52067 2.551 15.726 15.101 -1.0220 0.9370 0.7211 - 754POPE C21552068 2.344 15.740 15.095 -0.7889 -0.2961 0.5200 - 754POPE H15R52069 2.333 15.630 15.104 -3.0521 -0.2066 -0.8579 - 754POPE H15S52070 2.255 15.781 15.042 1.2854 0.8678 -2.0869 - 754POPE C21652071 2.350 15.791 15.239 -0.0368 -0.1710 0.4414 - 754POPE H16R52072 2.376 15.899 15.235 -0.5696 -0.0529 0.1823 - 754POPE H16S52073 2.249 15.783 15.284 -0.2394 -1.7843 -0.2848 - 754POPE C21752074 2.447 15.722 15.336 0.0220 -0.3797 0.2413 - 754POPE H17R52075 2.440 15.612 15.331 1.1003 -0.4240 -0.4574 - 754POPE H17S52076 2.549 15.762 15.317 -0.0548 0.3967 1.4076 - 754POPE C21852077 2.395 15.764 15.474 0.3097 -0.1312 0.2723 - 754POPE H18R52078 2.387 15.875 15.471 0.0080 -0.1583 0.1227 - 754POPE H18S52079 2.469 15.734 15.551 3.0056 -0.5951 -2.4450 - 754POPE H18T52080 2.298 15.714 15.494 1.4156 -2.2031 0.5050 - 754POPE C3352081 2.697 15.322 13.955 -0.6933 -0.3685 0.4296 - 754POPE H3X52082 2.617 15.399 13.953 -2.2319 -2.0169 -1.4810 - 754POPE H3Y52083 2.655 15.235 14.010 -2.9484 0.1513 -0.4712 - 754POPE C3452084 2.814 15.371 14.040 -0.3731 0.0690 -0.2776 - 754POPE H4X52085 2.827 15.479 14.016 1.9736 0.2557 1.7611 - 754POPE H4Y52086 2.913 15.325 14.020 -0.2248 0.5299 -0.5848 - 754POPE C3552087 2.774 15.374 14.188 -0.0394 -0.4104 -0.1772 - 754POPE H5X52088 2.689 15.445 14.186 -0.4330 -0.9225 -1.6245 - 754POPE H5Y52089 2.731 15.275 14.216 1.7637 -0.5409 2.1616 - 754POPE C3652090 2.875 15.426 14.290 -0.4288 0.3445 -0.1738 - 754POPE H6X52091 2.949 15.480 14.227 -0.0196 -1.6228 -1.3799 - 754POPE H6Y52092 2.932 15.348 14.347 -0.9582 0.9630 1.2086 - 754POPE C3752093 2.806 15.510 14.397 0.2215 0.6315 0.0331 - 754POPE H7X52094 2.884 15.573 14.445 3.8416 -2.7466 -1.3895 - 754POPE H7Y52095 2.728 15.580 14.359 -2.1353 -2.9934 -1.8090 - 754POPE C3852096 2.751 15.436 14.520 0.1517 1.0041 0.2244 - 754POPE H8X52097 2.682 15.356 14.486 0.2212 0.1864 2.0413 - 754POPE H8Y52098 2.696 15.519 14.569 -1.0535 0.1020 0.3798 - 754POPE C3952099 2.854 15.380 14.617 -0.0063 -0.5850 -0.5263 - 754POPE H9X52100 2.929 15.327 14.554 0.2990 0.9117 -1.4233 - 754POPE H9Y52101 2.920 15.447 14.677 -1.6865 2.0249 -1.5802 - 754POPE C31052102 2.790 15.292 14.725 0.0507 -0.2896 -0.2608 - 754POPE H10X52103 2.698 15.322 14.780 1.7259 2.3848 1.1122 - 754POPE H10Y52104 2.761 15.202 14.667 -0.6163 -0.9083 1.0482 - 754POPE C31152105 2.898 15.235 14.817 -0.1201 0.0040 0.1382 - 754POPE H11X52106 2.985 15.204 14.756 0.6332 0.4995 0.9602 - 754POPE H11Y52107 2.856 15.149 14.873 -2.7412 0.7014 -0.7182 - 754POPE C31252108 2.946 15.334 14.923 0.1549 -0.1034 0.1301 - 754POPE H12X52109 3.021 15.285 14.988 0.0181 0.1026 0.4400 - 754POPE H12Y52110 3.001 15.416 14.872 -0.0985 0.1734 0.3034 - 754POPE C31352111 2.837 15.398 15.009 0.1335 -0.0835 0.0732 - 754POPE H13X52112 2.781 15.457 14.933 2.6054 0.2990 -1.4789 - 754POPE H13Y52113 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0.2758 - 779POPE C21755199 7.716 8.951 15.734 -0.0895 0.7277 -0.1230 - 779POPE H17R55200 7.824 8.930 15.717 0.6704 4.0458 0.6182 - 779POPE H17S55201 7.655 8.858 15.724 0.1475 0.6389 -0.7716 - 779POPE C21855202 7.714 8.994 15.880 -0.1304 0.0649 0.0732 - 779POPE H18R55203 7.729 8.921 15.962 -2.8228 -0.4203 0.1495 - 779POPE H18S55204 7.615 9.044 15.890 0.6751 1.5777 0.5357 - 779POPE H18T55205 7.791 9.074 15.886 0.9658 -1.2296 3.3947 - 779POPE C3355206 7.465 8.268 14.720 0.0748 0.1016 0.3418 - 779POPE H3X55207 7.523 8.271 14.815 -0.7651 2.1296 0.7946 - 779POPE H3Y55208 7.382 8.198 14.742 -1.2583 1.7175 0.4358 - 779POPE C3455209 7.427 8.410 14.679 0.2957 0.0739 0.0347 - 779POPE H4X55210 7.517 8.462 14.641 -0.2129 1.8670 1.2472 - 779POPE H4Y55211 7.351 8.416 14.598 0.8641 0.4134 -0.4722 - 779POPE C3555212 7.387 8.490 14.804 0.0722 -0.0971 0.0729 - 779POPE H5X55213 7.466 8.487 14.881 -0.3773 1.5985 0.6006 - 779POPE H5Y55214 7.387 8.594 14.764 1.9644 0.7367 2.1992 - 779POPE C3655215 7.247 8.470 14.863 -0.1009 -0.0833 -0.3231 - 779POPE H6X55216 7.166 8.478 14.788 -1.0019 0.7328 0.7298 - 779POPE H6Y55217 7.235 8.367 14.903 0.7041 0.3156 0.9646 - 779POPE C3755218 7.217 8.565 14.979 -0.6667 -0.4540 -0.1719 - 779POPE H7X55219 7.223 8.666 14.933 -2.3999 0.5883 1.8817 - 779POPE H7Y55220 7.116 8.554 15.024 -0.2762 -0.6279 0.6605 - 779POPE C3855221 7.314 8.549 15.096 -0.7808 -0.2503 -0.0495 - 779POPE H8X55222 7.327 8.440 15.110 1.9176 0.2456 1.5479 - 779POPE H8Y55223 7.422 8.577 15.087 -1.1164 1.0040 -0.1842 - 779POPE C3955224 7.274 8.616 15.227 -0.3267 -0.2919 0.1135 - 779POPE H9X55225 7.288 8.726 15.222 -2.9614 0.0257 -0.2812 - 779POPE H9Y55226 7.167 8.593 15.247 -0.2663 -0.4199 0.2900 - 779POPE C31055227 7.342 8.572 15.357 0.2569 0.3618 0.0330 - 779POPE H10X55228 7.453 8.576 15.362 0.2258 0.1938 0.9023 - 779POPE H10Y55229 7.315 8.465 15.373 2.8949 -0.1675 0.9878 - 779POPE C31155230 7.290 8.642 15.482 0.0152 0.2576 -0.0175 - 779POPE H11X55231 7.181 8.619 15.485 -0.0323 0.1810 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779POPE H16Z55248 7.117 8.674 15.990 0.4309 -1.2411 -0.5206 - 780POPE N55249 2.398 0.888 12.991 -0.1728 0.1182 -0.1875 - 780POPE HN155250 2.476 0.910 12.925 -1.6743 0.2851 -1.8928 - 780POPE HN255251 2.318 0.847 12.938 -1.5235 0.2250 1.7766 - 780POPE HN355252 2.422 0.814 13.061 1.8852 0.6217 -0.3539 - 780POPE C1255253 2.364 1.014 13.065 0.1340 0.0457 0.0893 - 780POPE H12A55254 2.451 1.039 13.130 0.2297 -2.9702 1.1037 - 780POPE H12B55255 2.278 0.999 13.134 0.6363 -0.8968 0.5057 - 780POPE C1155256 2.326 1.133 12.977 0.0968 0.1001 0.1645 - 780POPE H11A55257 2.230 1.110 12.926 -0.4039 1.3307 0.5544 - 780POPE H11B55258 2.311 1.209 13.057 1.7874 -0.0578 0.6392 - 780POPE P55259 2.435 1.236 12.743 -0.0416 0.2227 -0.1283 - 780POPE O1355260 2.302 1.230 12.679 -0.0813 0.0509 -0.0294 - 780POPE O1455261 2.548 1.170 12.674 -0.0024 -0.0994 0.2449 - 780POPE O1155262 2.476 1.389 12.762 0.0035 0.2828 -0.7203 - 780POPE O1255263 2.432 1.179 12.893 -0.1909 0.2025 -0.1340 - 780POPE C155264 2.433 1.464 12.876 0.3277 -0.8304 0.1311 - 780POPE HA55265 2.335 1.430 12.915 0.0291 -1.2961 -1.0150 - 780POPE HB55266 2.434 1.572 12.849 1.0012 -1.1874 -1.3046 - 780POPE C255267 2.537 1.450 12.988 0.3046 -0.0780 0.2480 - 780POPE HS55268 2.524 1.348 13.028 0.8305 -0.6323 -0.9743 - 780POPE O2155269 2.506 1.551 13.084 0.4429 0.5275 -0.3401 - 780POPE C2155270 2.505 1.508 13.211 0.5734 0.4026 -0.3820 - 780POPE O2255271 2.538 1.399 13.253 -0.4225 0.4392 0.4879 - 780POPE C2255272 2.448 1.622 13.295 0.1790 -0.0340 -0.0540 - 780POPE H2R55273 2.525 1.693 13.330 1.6285 -1.1920 -0.8667 - 780POPE H2S55274 2.398 1.694 13.227 0.6390 0.5902 0.2779 - 780POPE C355275 2.681 1.473 12.938 0.1503 0.2919 -0.0472 - 780POPE HX55276 2.717 1.389 12.874 2.2336 -0.4716 2.1039 - 780POPE HY55277 2.671 1.565 12.876 -0.7757 0.1355 -0.1263 - 780POPE O3155278 2.779 1.477 13.042 0.2368 0.1986 -0.1253 - 780POPE C3155279 2.837 1.592 13.074 0.0756 0.1692 0.2756 - 780POPE O3255280 2.804 1.700 13.027 -0.2803 -0.0344 0.0641 - 780POPE C3255281 2.951 1.567 13.172 0.1386 -0.0857 0.1291 - 780POPE H2X55282 3.043 1.562 13.111 -1.7230 0.5441 -2.7584 - 780POPE H2Y55283 2.933 1.465 13.213 -0.7689 0.9001 2.1763 - 780POPE C2355284 2.346 1.570 13.397 0.2193 0.0664 0.0418 - 780POPE H3R55285 2.303 1.663 13.439 0.4562 0.1436 0.1121 - 780POPE H3S55286 2.274 1.502 13.347 0.8173 -0.1874 -0.4800 - 780POPE C2455287 2.396 1.500 13.523 0.3453 -0.0558 -0.0696 - 780POPE H4R55288 2.426 1.394 13.509 0.6110 -0.1463 1.1717 - 780POPE H4S55289 2.322 1.500 13.606 -1.0612 0.4734 -1.3383 - 780POPE C2555290 2.512 1.571 13.593 0.2781 0.1021 -0.1232 - 780POPE H5R55291 2.475 1.673 13.619 -1.8530 -0.5810 -0.5124 - 780POPE H5S55292 2.599 1.591 13.527 1.0351 -2.8129 0.0040 - 780POPE C2655293 2.565 1.510 13.723 -0.2079 -0.1058 -0.0262 - 780POPE H6R55294 2.614 1.590 13.782 1.8399 -1.3860 -0.0015 - 780POPE H6S55295 2.473 1.480 13.778 -0.1341 -1.3479 -0.5731 - 780POPE C2755296 2.667 1.398 13.704 -0.2565 -0.0953 -0.3634 - 780POPE H7R55297 2.632 1.346 13.613 0.5133 -0.2571 -0.5699 - 780POPE H7S55298 2.770 1.435 13.686 1.1072 -2.3543 2.7430 - 780POPE C2855299 2.672 1.307 13.827 0.9252 0.1355 -0.2458 - 780POPE H8R55300 2.673 1.371 13.918 -0.7152 -0.4407 0.1867 - 780POPE H8S55301 2.772 1.258 13.830 0.7849 -0.2637 -1.9377 - 780POPE C2955302 2.566 1.202 13.813 0.6744 0.3160 0.3079 - 780POPE H9155303 2.579 1.124 13.736 2.2202 -0.9124 1.8156 - 780POPE C21055304 2.453 1.207 13.885 0.3885 0.7153 -0.1601 - 780POPE H10155305 2.377 1.129 13.866 1.1052 -0.2880 1.0137 - 780POPE C21155306 2.401 1.304 13.987 -0.1102 0.5343 -0.2469 - 780POPE H11R55307 2.331 1.383 13.952 -0.8663 -0.3021 -0.6113 - 780POPE H11S55308 2.482 1.361 14.038 0.3950 -0.3598 -0.0509 - 780POPE C21255309 2.326 1.224 14.094 0.4100 0.2094 -0.1224 - 780POPE H12R55310 2.244 1.161 14.053 -0.4584 2.3769 -1.7461 - 780POPE H12S55311 2.289 1.301 14.165 2.6518 -0.9663 2.3530 - 780POPE C21355312 2.411 1.123 14.172 0.4382 -0.0991 -0.5446 - 780POPE H13R55313 2.497 1.185 14.205 -0.4143 0.9578 -0.3106 - 780POPE H13S55314 2.448 1.044 14.103 -1.1984 -2.2826 1.0858 - 780POPE C21455315 2.336 1.056 14.286 0.5365 0.9356 0.1279 - 780POPE H14R55316 2.253 0.995 14.244 0.5831 1.8358 -1.2559 - 780POPE H14S55317 2.298 1.136 14.353 0.3373 -0.1811 1.3596 - 780POPE C21555318 2.411 0.956 14.374 -0.0347 0.4295 0.0430 - 780POPE H15R55319 2.446 0.874 14.308 0.4273 1.1418 -0.5811 - 780POPE H15S55320 2.503 1.007 14.407 -0.2322 1.5407 -1.1514 - 780POPE C21655321 2.345 0.887 14.494 0.1609 0.5876 0.2472 - 780POPE H16R55322 2.310 0.971 14.558 -1.1152 -0.3890 0.8416 - 780POPE H16S55323 2.257 0.828 14.460 0.7068 -0.3675 0.4857 - 780POPE C21755324 2.441 0.801 14.577 0.2266 0.0318 -0.4136 - 780POPE H17R55325 2.479 0.717 14.515 -0.4237 -0.6555 0.1295 - 780POPE H17S55326 2.379 0.762 14.660 0.7594 0.0516 0.0024 - 780POPE C21855327 2.556 0.874 14.647 -0.5582 0.4595 0.4260 - 780POPE H18R55328 2.636 0.804 14.678 -0.6668 0.4713 0.7339 - 780POPE H18S55329 2.612 0.935 14.573 1.1579 0.3998 1.6651 - 780POPE H18T55330 2.526 0.943 14.729 0.8644 1.4608 0.1021 - 780POPE C3355331 2.961 1.678 13.276 -0.1407 -0.0637 0.1405 - 780POPE H3X55332 3.059 1.663 13.327 0.0024 1.5680 0.3504 - 780POPE H3Y55333 2.955 1.783 13.241 -0.7565 0.4100 1.6448 - 780POPE C3455334 2.859 1.669 13.390 -0.1507 -0.6652 0.0873 - 780POPE H4X55335 2.754 1.676 13.354 -0.5891 -2.8369 0.9146 - 780POPE H4Y55336 2.859 1.565 13.429 1.8942 -1.2919 -1.5896 - 780POPE C3555337 2.888 1.769 13.502 -0.1296 -0.2907 -0.2536 - 780POPE H5X55338 2.876 1.872 13.462 -0.5419 -0.5081 -0.6853 - 780POPE H5Y55339 2.997 1.767 13.523 -0.3199 0.0299 0.7875 - 780POPE C3655340 2.811 1.751 13.633 0.0229 -0.4228 -0.1816 - 780POPE H6X55341 2.710 1.798 13.629 0.9663 1.6099 -0.5619 - 780POPE H6Y55342 2.790 1.645 13.659 1.7556 -0.4966 0.8996 - 780POPE C3755343 2.900 1.813 13.741 -0.1177 -1.1564 0.3559 - 780POPE H7X55344 2.909 1.919 13.711 0.0337 -0.8118 1.6378 - 780POPE H7Y55345 2.999 1.762 13.735 0.3844 0.0239 -1.7091 - 780POPE C3855346 2.835 1.791 13.877 0.1555 0.5481 0.7695 - 780POPE H8X55347 2.857 1.876 13.946 -0.1618 1.7113 -0.5792 - 780POPE H8Y55348 2.725 1.791 13.861 0.4319 3.2583 -1.1032 - 780POPE C3955349 2.868 1.655 13.941 0.2432 0.1283 -0.1771 - 780POPE H9X55350 2.817 1.572 13.889 -0.1016 -0.4670 1.1197 - 780POPE H9Y55351 2.977 1.631 13.943 0.5933 1.7697 0.5071 - 780POPE C31055352 2.823 1.655 14.087 0.6055 -0.0638 -0.0689 - 780POPE H10X55353 2.717 1.689 14.083 0.3657 -0.3534 3.3562 - 780POPE H10Y55354 2.879 1.733 14.142 0.3175 -0.2547 0.4985 - 780POPE C31155355 2.822 1.515 14.147 0.5495 0.1056 0.3288 - 780POPE H11X55356 2.920 1.468 14.125 0.5643 0.1693 0.2685 - 780POPE H11Y55357 2.743 1.462 14.091 0.6404 0.3270 -0.0103 - 780POPE C31255358 2.783 1.510 14.295 -0.6604 -0.9315 -0.0168 - 780POPE H12X55359 2.691 1.570 14.310 0.5268 0.8218 0.3067 - 780POPE H12Y55360 2.875 1.549 14.344 -0.1518 -0.8803 -1.0109 - 780POPE C31355361 2.781 1.365 14.344 -0.5530 -1.0050 -0.2351 - 780POPE H13X55362 2.846 1.308 14.274 0.3929 0.5582 -0.6546 - 780POPE H13Y55363 2.677 1.333 14.325 -0.7178 -0.0016 -1.0509 - 780POPE C31455364 2.822 1.337 14.489 0.1408 -0.4348 -0.3147 - 780POPE H14X55365 2.924 1.374 14.512 0.9404 -2.1457 -1.0927 - 780POPE H14Y55366 2.826 1.226 14.498 0.2474 -0.5081 -1.2637 - 780POPE C31555367 2.721 1.384 14.594 0.2500 -0.0001 -0.3962 - 780POPE H15X55368 2.713 1.495 14.590 1.8693 0.1475 0.3961 - 780POPE H15Y55369 2.619 1.350 14.567 0.1626 1.3962 -1.8285 - 780POPE C31655370 2.758 1.333 14.733 -0.4163 -0.2046 -0.2942 - 780POPE H16X55371 2.760 1.221 14.730 -1.9947 -0.2470 0.3523 - 780POPE H16Y55372 2.693 1.376 14.812 0.8962 3.2826 -1.0943 - 780POPE H16Z55373 2.862 1.366 14.757 0.1654 -1.2807 -1.3031 - 781POPE N55374 1.964 11.812 13.211 0.1113 -0.1777 -0.0291 - 781POPE HN155375 2.003 11.728 13.164 -0.7198 -0.6317 0.1172 - 781POPE HN255376 2.041 11.854 13.268 0.8200 -0.1180 -1.0128 - 781POPE HN355377 1.933 11.870 13.131 1.6775 -0.2831 -0.7151 - 781POPE C1255378 1.838 11.784 13.289 -0.1957 0.6221 -0.2314 - 781POPE H12A55379 1.879 11.711 13.363 -0.6768 0.9265 0.3254 - 781POPE H12B55380 1.800 11.878 13.334 1.3708 2.2466 -2.2775 - 781POPE C1155381 1.737 11.711 13.201 0.2041 -0.0058 -0.1735 - 781POPE H11A55382 1.800 11.634 13.152 -1.8548 -0.8883 -1.4820 - 781POPE H11B55383 1.701 11.776 13.119 1.2117 0.6732 -0.0710 - 781POPE P55384 1.540 11.529 13.220 -0.1593 0.0002 -0.1324 - 781POPE O1355385 1.622 11.451 13.124 0.4564 0.3455 0.1069 - 781POPE O1455386 1.406 11.579 13.181 -0.2210 0.0525 0.1608 - 781POPE O1155387 1.526 11.443 13.355 -0.0761 -0.0312 -0.1368 - 781POPE O1255388 1.632 11.648 13.275 0.2871 -0.2814 -0.2821 - 781POPE C155389 1.547 11.499 13.485 -0.3474 0.2262 -0.2018 - 781POPE HA55390 1.654 11.525 13.499 0.1647 -2.9429 1.9490 - 781POPE HB55391 1.494 11.594 13.506 -1.7534 -1.0335 1.9462 - 781POPE C255392 1.493 11.400 13.589 0.2662 0.1591 0.0583 - 781POPE HS55393 1.518 11.441 13.690 0.8361 1.9980 -0.8209 - 781POPE O2155394 1.556 11.274 13.566 -0.4850 -0.1590 -0.2540 - 781POPE C2155395 1.687 11.274 13.594 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- 781POPE C2455412 1.706 11.029 13.767 -0.4592 -0.7495 0.4464 - 781POPE H4R55413 1.670 10.931 13.806 -0.3295 -0.7584 0.5399 - 781POPE H4S55414 1.642 11.114 13.799 -0.4030 0.1750 -1.8730 - 781POPE C2555415 1.840 11.033 13.839 -0.0715 -0.4689 -0.2998 - 781POPE H5R55416 1.918 10.969 13.791 0.6548 0.1442 0.0683 - 781POPE H5S55417 1.831 10.988 13.940 -1.7053 -0.4334 -0.4297 - 781POPE C2655418 1.890 11.173 13.874 -0.2442 -0.5513 0.3185 - 781POPE H6R55419 1.932 11.217 13.781 0.9222 -0.3433 0.9379 - 781POPE H6S55420 1.807 11.243 13.900 -0.4701 -0.7268 0.0486 - 781POPE C2755421 2.005 11.181 13.975 0.1227 0.1164 -0.1557 - 781POPE H7R55422 1.959 11.254 14.044 0.8077 -0.3109 0.7546 - 781POPE H7S55423 2.026 11.091 14.036 2.2487 -1.0325 -2.5425 - 781POPE C2855424 2.132 11.235 13.909 0.2947 -0.2152 -0.0871 - 781POPE H8R55425 2.203 11.263 13.990 0.7398 -2.3817 0.2896 - 781POPE H8S55426 2.109 11.321 13.843 0.6981 0.7322 1.0126 - 781POPE C2955427 2.191 11.130 13.819 0.0606 0.2365 -0.7616 - 781POPE 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H15R55444 2.507 10.817 14.273 0.4139 -1.2870 1.1999 - 781POPE H15S55445 2.350 10.683 14.249 2.2836 -0.7855 2.9013 - 781POPE C21655446 2.525 10.643 14.278 0.3491 0.5024 -0.3970 - 781POPE H16R55447 2.503 10.556 14.213 0.5877 -0.2723 0.5664 - 781POPE H16S55448 2.632 10.668 14.259 0.5630 -0.6697 -0.7113 - 781POPE C21755449 2.518 10.616 14.428 0.3274 -0.0927 -0.5044 - 781POPE H17R55450 2.420 10.566 14.444 0.0463 0.8579 0.6916 - 781POPE H17S55451 2.535 10.709 14.487 -0.4630 -0.7666 0.7873 - 781POPE C21855452 2.620 10.511 14.470 0.2692 0.1272 0.1957 - 781POPE H18R55453 2.721 10.555 14.453 0.1834 0.1402 -0.2586 - 781POPE H18S55454 2.609 10.496 14.580 -1.2777 -2.4809 -0.2977 - 781POPE H18T55455 2.593 10.422 14.409 -0.0474 -0.0733 0.6346 - 781POPE C3355456 1.203 10.937 13.750 -0.3224 0.5553 0.1343 - 781POPE H3X55457 1.120 10.972 13.684 0.0189 0.0471 -0.5644 - 781POPE H3Y55458 1.254 10.853 13.698 0.9196 0.8742 0.8379 - 781POPE C3455459 1.134 10.887 13.877 -0.1173 0.4117 0.1933 - 781POPE H4X55460 1.075 10.970 13.922 -0.6048 -0.7353 1.6417 - 781POPE H4Y55461 1.067 10.802 13.851 0.3679 0.3871 -0.9924 - 781POPE C3555462 1.234 10.853 13.987 0.4285 -0.2406 -0.5107 - 781POPE H5X55463 1.311 10.788 13.939 -0.5317 -1.0441 -0.9516 - 781POPE H5Y55464 1.291 10.942 14.021 -0.2368 0.1601 -0.4445 - 781POPE C3655465 1.173 10.779 14.105 0.3773 0.5261 -0.0570 - 781POPE H6X55466 1.128 10.845 14.182 -0.1919 -0.9030 0.8536 - 781POPE H6Y55467 1.095 10.715 14.057 0.8362 0.7725 -1.1198 - 781POPE C3755468 1.272 10.676 14.159 -0.0724 0.2218 0.2063 - 781POPE H7X55469 1.304 10.605 14.080 2.7164 1.1913 0.4607 - 781POPE H7Y55470 1.218 10.611 14.231 -0.2518 -0.9759 -1.0175 - 781POPE C3855471 1.400 10.741 14.212 -0.1155 0.4908 -0.0019 - 781POPE H8X55472 1.455 10.805 14.139 0.0902 -0.7260 -0.8999 - 781POPE H8Y55473 1.468 10.657 14.236 -0.9791 -0.4884 -1.0173 - 781POPE C3955474 1.374 10.806 14.348 0.1277 0.1378 0.2041 - 781POPE H9X55475 1.289 10.758 14.401 -0.9427 0.9074 -0.8237 - 781POPE H9Y55476 1.343 10.911 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H4X57710 1.668 9.430 13.698 -0.9821 -1.4581 -1.5599 - 799POPE H4Y57711 1.819 9.327 13.728 -1.0065 -0.8879 -1.8321 - 799POPE C3557712 1.707 9.378 13.902 0.7401 0.0685 0.4147 - 799POPE H5X57713 1.786 9.455 13.915 -1.0927 2.1232 -0.3834 - 799POPE H5Y57714 1.753 9.295 13.958 2.2272 1.5694 1.4268 - 799POPE C3657715 1.567 9.405 13.957 0.7789 -0.4385 0.7457 - 799POPE H6X57716 1.584 9.334 14.041 1.3078 0.0937 1.0803 - 799POPE H6Y57717 1.591 9.509 13.926 -0.1559 0.3559 2.6248 - 799POPE C3757718 1.512 9.490 14.072 -0.0927 0.1712 -0.1204 - 799POPE H7X57719 1.456 9.578 14.033 -1.3607 -0.9648 -0.8924 - 799POPE H7Y57720 1.441 9.435 14.138 0.6470 1.4786 1.7876 - 799POPE C3857721 1.622 9.549 14.161 -0.2408 0.2249 0.0296 - 799POPE H8X57722 1.573 9.564 14.259 0.1718 1.7927 -0.0187 - 799POPE H8Y57723 1.699 9.469 14.168 -2.1244 -1.2989 3.0566 - 799POPE C3957724 1.684 9.674 14.099 0.0103 0.0062 -0.1900 - 799POPE H9X57725 1.605 9.738 14.053 0.0569 -0.3528 -0.7519 - 799POPE H9Y57726 1.743 9.637 14.013 1.4023 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800POPE H11S57808 3.995 14.273 15.397 -0.2997 0.5299 2.8875 - 800POPE C21257809 4.133 14.110 15.434 -0.2917 0.2326 0.2989 - 800POPE H12R57810 4.244 14.100 15.427 -0.1964 0.2456 1.7379 - 800POPE H12S57811 4.089 14.045 15.356 1.4885 -0.0223 -0.4945 - 800POPE C21357812 4.078 14.067 15.570 -0.4505 -0.0451 0.1426 - 800POPE H13R57813 4.128 14.135 15.642 -1.4942 -0.2584 1.0644 - 800POPE H13S57814 3.969 14.090 15.576 -0.3389 0.1664 1.5353 - 800POPE C21457815 4.099 13.918 15.600 0.3347 0.0700 0.1818 - 800POPE H14R57816 4.035 13.856 15.534 0.5818 0.4744 -0.4312 - 800POPE H14S57817 4.205 13.892 15.580 0.6563 1.9694 -0.6011 - 800POPE C21557818 4.077 13.888 15.749 -0.0669 -0.0688 0.1018 - 800POPE H15R57819 4.173 13.923 15.794 0.7508 -2.5011 0.2830 - 800POPE H15S57820 3.994 13.947 15.793 1.5588 1.1294 1.5926 - 800POPE C21657821 4.056 13.741 15.785 -0.0883 -0.0496 0.1707 - 800POPE H16R57822 4.144 13.682 15.751 0.3757 -0.3788 1.9577 - 800POPE H16S57823 3.967 13.700 15.732 0.1698 0.7020 -0.8588 - 800POPE C21757824 4.048 13.734 15.938 -0.4354 0.0380 0.1572 - 800POPE H17R57825 3.960 13.795 15.967 -1.0835 -0.3829 -0.9489 - 800POPE H17S57826 4.129 13.798 15.979 -0.6227 0.2192 0.2318 - 800POPE C21857827 4.049 13.594 15.998 -0.4371 0.0163 0.1224 - 800POPE H18R57828 4.097 13.522 15.929 0.3877 -1.5183 2.3069 - 800POPE H18S57829 4.098 13.592 16.097 -0.3938 -1.2918 0.0727 - 800POPE H18T57830 3.944 13.556 15.993 -0.4232 0.0607 -0.4034 - 800POPE C3357831 3.837 13.884 14.596 -0.2803 -0.1528 0.1323 - 800POPE H3X57832 3.860 13.789 14.649 -0.1297 -0.1420 0.0767 - 800POPE H3Y57833 3.742 13.925 14.635 -0.3671 0.2531 -0.5063 - 800POPE C3457834 3.934 13.993 14.641 -0.4233 0.0096 0.0704 - 800POPE H4X57835 3.918 14.084 14.579 2.6037 0.2228 -0.4378 - 800POPE H4Y57836 4.039 13.971 14.612 -0.7491 0.0398 -1.1424 - 800POPE C3557837 3.929 14.037 14.787 -0.0583 -0.2481 0.1588 - 800POPE H5X57838 3.822 14.059 14.806 -0.1878 -1.4673 0.9263 - 800POPE H5Y57839 3.984 14.133 14.799 -1.3815 0.4862 0.3304 - 800POPE C3657840 3.971 13.920 14.878 -0.0249 -0.5840 -0.2841 - 800POPE H6X57841 3.891 13.845 14.862 0.1602 -1.1338 1.4691 - 800POPE H6Y57842 4.060 13.881 14.825 0.5736 -0.5376 0.7118 - 800POPE C3757843 3.998 13.959 15.023 0.8424 -0.0239 -0.5932 - 800POPE H7X57844 3.911 14.016 15.061 0.0407 -0.8398 -1.2214 - 800POPE H7Y57845 4.079 14.034 15.034 0.9642 0.0338 -1.8840 - 800POPE C3857846 4.027 13.839 15.113 -0.2582 0.5597 0.5330 - 800POPE H8X57847 4.123 13.798 15.076 -0.7570 0.9581 -1.1771 - 800POPE H8Y57848 4.044 13.873 15.218 -0.6591 -0.6847 0.9962 - 800POPE C3957849 3.915 13.736 15.118 0.0824 0.1466 -0.2247 - 800POPE H9X57850 3.919 13.678 15.023 0.1307 -1.1221 0.5474 - 800POPE H9Y57851 3.813 13.781 15.112 0.2036 0.5867 1.1048 - 800POPE C31057852 3.915 13.641 15.238 -0.0454 0.0203 -0.3243 - 800POPE H10X57853 3.826 13.574 15.237 0.4535 -0.6252 -1.6102 - 800POPE H10Y57854 3.906 13.704 15.329 1.3097 -1.3668 0.7769 - 800POPE C31157855 4.046 13.567 15.261 -0.0211 0.2019 0.0981 - 800POPE H11X57856 4.092 13.538 15.164 -0.2115 0.0153 0.0635 - 800POPE H11Y57857 4.114 13.632 15.321 -1.4724 1.4263 0.4157 - 800POPE C31257858 4.033 13.436 15.339 0.1145 0.3062 0.3217 - 800POPE H12X57859 3.985 13.354 15.281 0.7354 0.5380 -0.4979 - 800POPE H12Y57860 4.136 13.397 15.358 -0.6925 -2.2998 -0.6022 - 800POPE C31357861 3.957 13.450 15.470 -0.3095 0.2510 0.0836 - 800POPE H13X57862 3.988 13.536 15.532 -1.9795 -0.4188 1.8658 - 800POPE H13Y57863 3.851 13.465 15.438 -0.7416 -1.8168 0.5135 - 800POPE C31457864 3.968 13.324 15.557 0.2477 0.1786 -0.0743 - 800POPE H14X57865 4.068 13.327 15.606 0.3303 0.4805 -0.2653 - 800POPE H14Y57866 3.971 13.229 15.501 1.7462 0.4926 -0.5394 - 800POPE C31557867 3.851 13.310 15.656 0.1354 0.1538 -0.2166 - 800POPE H15X57868 3.836 13.406 15.710 -2.6689 0.3255 -1.3067 - 800POPE H15Y57869 3.761 13.284 15.597 3.0440 -3.5795 -3.1001 - 800POPE C31657870 3.874 13.198 15.757 0.0291 0.3089 -0.0159 - 800POPE H16X57871 3.913 13.110 15.701 1.0686 0.3182 0.6912 - 800POPE H16Y57872 3.778 13.180 15.810 -0.3920 -1.9398 -1.5052 - 800POPE H16Z57873 3.950 13.224 15.833 -0.4775 2.1615 -0.1299 - 801POPE N57874 9.110 1.773 14.424 -0.2355 -0.2212 0.1013 - 801POPE HN157875 9.120 1.680 14.470 -1.7787 0.9996 2.9270 - 801POPE HN257876 9.035 1.758 14.354 -0.5319 -1.2385 0.6221 - 801POPE HN357877 9.194 1.808 14.374 -1.0759 -0.3064 -1.3777 - 801POPE C1257878 9.063 1.875 14.525 0.0133 -0.3049 0.2955 - 801POPE H12A57879 9.090 1.973 14.480 -1.4932 -0.1025 -0.1899 - 801POPE H12B57880 9.118 1.863 14.621 1.4923 -0.7842 -0.6045 - 801POPE C1157881 8.911 1.871 14.541 -0.0752 0.8631 -0.1948 - 801POPE H11A57882 8.869 1.964 14.586 0.2146 0.9527 -0.1052 - 801POPE H11B57883 8.880 1.789 14.609 -1.3325 0.5566 -1.1390 - 801POPE P57884 8.753 1.934 14.332 0.0996 -0.1869 0.0565 - 801POPE O1357885 8.819 2.003 14.219 0.0786 0.1592 0.2582 - 801POPE O1457886 8.645 1.837 14.299 0.0871 -0.0768 -0.2452 - 801POPE O1157887 8.711 2.050 14.434 -0.2539 -0.6085 0.3904 - 801POPE O1257888 8.863 1.847 14.408 -0.2844 -0.5851 0.1516 - 801POPE C157889 8.580 2.106 14.438 -0.0126 0.0055 -0.5244 - 801POPE HA57890 8.583 2.214 14.412 2.0688 0.4126 1.4281 - 801POPE HB57891 8.511 2.048 14.373 -0.5989 -0.6248 0.6544 - 801POPE C257892 8.522 2.079 14.578 0.1938 0.1668 -0.4152 - 801POPE HS57893 8.597 2.102 14.656 1.7125 0.1860 -1.8686 - 801POPE O2157894 8.485 1.941 14.579 -0.3732 0.3310 0.6232 - 801POPE C2157895 8.561 1.852 14.643 -0.2078 -0.2169 -0.3273 - 801POPE O2257896 8.658 1.882 14.711 -0.2393 -0.0205 -0.3741 - 801POPE C2257897 8.514 1.708 14.630 0.3191 -0.3861 -0.3546 - 801POPE H2R57898 8.501 1.686 14.522 -0.4999 1.4111 -0.6348 - 801POPE H2S57899 8.410 1.713 14.668 0.7265 -0.1897 0.7464 - 801POPE C357900 8.405 2.176 14.600 -0.1771 -0.3200 -0.2481 - 801POPE HX57901 8.438 2.281 14.615 -0.8872 -0.1738 0.3129 - 801POPE HY57902 8.337 2.176 14.512 0.2891 -1.4206 -0.6029 - 801POPE O3157903 8.324 2.135 14.710 0.3480 -0.0398 0.2476 - 801POPE C3157904 8.370 2.181 14.826 0.4170 0.0092 0.2002 - 801POPE O3257905 8.469 2.249 14.847 0.6987 -0.3130 -0.0884 - 801POPE C3257906 8.266 2.143 14.930 0.1095 -0.0204 -0.1172 - 801POPE H2X57907 8.290 2.037 14.956 -0.1835 -0.0541 0.0118 - 801POPE H2Y57908 8.163 2.140 14.888 1.3674 -0.2897 -3.1957 - 801POPE C2357909 8.607 1.614 14.708 0.7769 0.2422 -0.1358 - 801POPE H3R57910 8.569 1.515 14.674 -0.3504 0.4444 0.5325 - 801POPE H3S57911 8.713 1.632 14.682 0.4125 1.4757 -0.7933 - 801POPE C2457912 8.591 1.619 14.860 -0.2650 0.3870 -0.2520 - 801POPE H4R57913 8.673 1.566 14.912 1.7107 1.9476 -1.7754 - 801POPE H4S57914 8.597 1.727 14.886 -0.6978 0.4617 -0.4613 - 801POPE C2557915 8.452 1.568 14.897 0.1581 -0.4891 0.1055 - 801POPE H5R57916 8.448 1.459 14.874 -0.1383 -0.5737 0.5562 - 801POPE H5S57917 8.373 1.609 14.830 0.0027 -0.6538 0.1884 - 801POPE C2657918 8.409 1.582 15.043 -0.2347 0.3942 -0.0859 - 801POPE H6R57919 8.302 1.556 15.062 0.2164 -0.0868 1.8744 - 801POPE H6S57920 8.465 1.510 15.107 -0.3739 0.9676 0.6875 - 801POPE C2757921 8.431 1.725 15.094 -0.2144 0.3303 0.0818 - 801POPE H7R57922 8.538 1.743 15.116 -0.3913 1.7705 -0.2291 - 801POPE H7S57923 8.398 1.794 15.013 0.4274 0.1961 -0.2909 - 801POPE C2857924 8.343 1.759 15.215 0.0152 0.5433 0.1858 - 801POPE H8R57925 8.387 1.854 15.252 -1.4052 0.9406 0.8427 - 801POPE H8S57926 8.238 1.786 15.190 -0.2579 -1.6485 -1.0331 - 801POPE C2957927 8.346 1.652 15.320 -0.4969 0.5579 0.2155 - 801POPE H9157928 8.257 1.588 15.310 -0.9294 1.2732 -0.5798 - 801POPE C21057929 8.426 1.637 15.426 -0.1425 -0.2335 -0.1743 - 801POPE H10157930 8.407 1.546 15.486 0.0177 1.4866 2.4843 - 801POPE C21157931 8.537 1.729 15.468 -1.0277 1.1538 -0.8556 - 801POPE H11R57932 8.637 1.678 15.468 -1.8155 -0.4301 -1.1317 - 801POPE H11S57933 8.562 1.808 15.394 -0.7105 1.2474 -0.6423 - 801POPE C21257934 8.511 1.808 15.596 -0.2247 0.0285 0.0134 - 801POPE H12R57935 8.502 1.735 15.679 -1.8962 -0.3581 -0.4975 - 801POPE H12S57936 8.599 1.873 15.617 -0.6966 0.5290 0.4053 - 801POPE C21357937 8.395 1.907 15.578 -0.2713 -0.0571 -0.1760 - 801POPE H13R57938 8.313 1.863 15.518 -1.1285 0.5467 0.5679 - 801POPE H13S57939 8.433 1.988 15.513 -0.3556 0.6063 0.6143 - 801POPE C21457940 8.348 1.976 15.706 0.3361 0.3965 -0.1931 - 801POPE H14R57941 8.320 2.082 15.687 -2.5333 -0.2885 0.1414 - 801POPE H14S57942 8.426 1.982 15.785 -1.4347 0.0637 1.5971 - 801POPE C21557943 8.232 1.893 15.762 0.2601 0.4952 -0.1964 - 801POPE H15R57944 8.143 1.895 15.696 0.3236 1.0118 -0.2619 - 801POPE H15S57945 8.272 1.790 15.756 2.5602 1.4853 -2.0807 - 801POPE C21657946 8.179 1.932 15.900 -0.3053 0.2690 -0.3485 - 801POPE H16R57947 8.132 2.033 15.898 -2.1717 -0.6303 -2.6539 - 801POPE H16S57948 8.262 1.943 15.973 -0.5429 -0.3652 0.0154 - 801POPE C21757949 8.091 1.821 15.957 -0.4427 0.5570 0.0090 - 801POPE H17R57950 8.142 1.722 15.960 0.3194 0.9973 1.7527 - 801POPE H17S57951 8.002 1.812 15.891 -0.2564 -2.1322 0.1164 - 801POPE C21857952 8.047 1.855 16.099 0.0938 0.1326 0.2935 - 801POPE H18R57953 8.001 1.774 16.159 -0.1838 0.1983 0.1562 - 801POPE H18S57954 7.973 1.938 16.097 -0.2735 -0.1956 0.1523 - 801POPE H18T57955 8.137 1.891 16.154 -0.7830 1.5700 0.8043 - 801POPE C3357956 8.274 2.239 15.049 -0.1149 -0.3480 0.1682 - 801POPE H3X57957 8.375 2.243 15.095 1.1857 3.3151 -2.9353 - 801POPE H3Y57958 8.245 2.342 15.021 -0.7231 -0.3112 0.9332 - 801POPE C3457959 8.169 2.193 15.150 -0.4759 0.3188 0.0996 - 801POPE H4X57960 8.084 2.140 15.102 0.1878 0.2286 -0.9821 - 801POPE H4Y57961 8.132 2.287 15.195 -0.4775 0.2600 0.2203 - 801POPE C3557962 8.216 2.107 15.267 0.0261 -0.3659 -0.6010 - 801POPE H5X57963 8.319 2.134 15.300 -0.4733 -0.0930 0.7703 - 801POPE H5Y57964 8.229 2.003 15.231 0.9161 -0.2893 -0.5098 - 801POPE C3657965 8.120 2.116 15.386 0.0886 -0.1101 -0.5697 - 801POPE H6X57966 8.021 2.134 15.338 0.3415 3.8920 0.3530 - 801POPE H6Y57967 8.116 2.017 15.436 -0.2340 0.6757 0.9705 - 801POPE C3757968 8.140 2.218 15.498 -0.0361 -0.0539 -0.6046 - 801POPE H7X57969 8.064 2.187 15.572 -0.1039 1.2413 -0.1298 - 801POPE H7Y57970 8.242 2.217 15.542 0.3374 0.4004 -1.4145 - 801POPE C3857971 8.117 2.365 15.460 0.4359 0.1751 0.0011 - 801POPE H8X57972 8.202 2.392 15.393 -1.4203 1.3025 -1.9229 - 801POPE H8Y57973 8.017 2.361 15.411 -0.3224 -0.0572 1.5470 - 801POPE C3957974 8.108 2.471 15.569 0.6878 0.1260 0.0617 - 801POPE H9X57975 8.095 2.567 15.514 -0.1411 1.3022 2.2666 - 801POPE H9Y57976 8.210 2.477 15.612 0.6382 -2.5107 0.5713 - 801POPE C31057977 7.996 2.455 15.672 0.1135 0.2584 -0.5350 - 801POPE H10X57978 8.010 2.353 15.715 -0.0813 1.3964 2.2461 - 801POPE H10Y57979 7.899 2.440 15.620 0.0587 -0.8561 -0.1238 - 801POPE C31157980 7.987 2.565 15.778 0.1237 -0.6320 0.3972 - 801POPE H11X57981 7.968 2.664 15.733 -0.7126 -0.3643 1.3359 - 801POPE H11Y57982 8.081 2.571 15.837 0.1044 1.8987 0.1565 - 801POPE C31257983 7.877 2.543 15.882 -0.5210 -0.0998 -0.1640 - 801POPE H12X57984 7.887 2.626 15.956 0.1727 -1.2162 0.9985 - 801POPE H12Y57985 7.772 2.548 15.847 -0.5225 -0.7770 -0.2645 - 801POPE C31357986 7.907 2.416 15.961 0.0285 0.0791 -0.0930 - 801POPE H13X57987 8.016 2.397 15.975 -0.1475 0.0638 1.3275 - 801POPE H13Y57988 7.865 2.335 15.898 1.3263 -0.4901 -0.2256 - 801POPE C31457989 7.826 2.396 16.089 -0.2985 -0.0086 -0.3116 - 801POPE H14X57990 7.722 2.428 16.065 0.0253 0.5923 -0.9082 - 801POPE H14Y57991 7.870 2.454 16.173 2.2340 -0.5553 -1.2509 - 801POPE C31557992 7.844 2.249 16.130 0.2128 0.1594 0.0767 - 801POPE H15X57993 7.949 2.223 16.106 0.3164 0.1236 0.5743 - 801POPE H15Y57994 7.785 2.176 16.070 -0.5761 0.3181 0.6642 - 801POPE C31657995 7.817 2.232 16.279 -0.5448 0.8407 0.0122 - 801POPE H16X57996 7.721 2.288 16.289 -0.6293 0.7646 -0.3490 - 801POPE H16Y57997 7.804 2.125 16.309 -0.8751 0.6851 -0.6664 - 801POPE H16Z57998 7.899 2.280 16.335 -0.2735 -0.1070 0.4368 - 802POPE N57999 13.757 9.252 13.903 -0.1666 -0.1492 -0.1293 - 802POPE HN158000 13.801 9.172 13.852 -2.6456 -0.6747 -1.4667 - 802POPE HN258001 13.834 9.306 13.946 0.5971 -1.4624 0.1573 - 802POPE HN358002 13.702 9.308 13.836 -1.5582 -0.6629 0.5711 - 802POPE C1258003 13.670 9.185 14.007 -0.2944 -0.5096 -0.4775 - 802POPE H12A58004 13.630 9.268 14.069 2.2535 -0.6187 1.3309 - 802POPE H12B58005 13.741 9.123 14.064 0.6042 0.7749 -0.2055 - 802POPE C1158006 13.570 9.089 13.942 -0.2997 -0.7918 -0.0392 - 802POPE H11A58007 13.620 9.000 13.901 -0.5702 -0.4633 -1.0882 - 802POPE H11B58008 13.527 9.143 13.854 -2.1697 -0.1467 1.2431 - 802POPE P58009 13.339 9.154 14.050 0.1700 -0.1099 -0.0174 - 802POPE O1358010 13.259 9.139 13.926 -0.2950 -0.0229 0.2703 - 802POPE O1458011 13.377 9.292 14.086 -0.8592 0.2743 -0.4182 - 802POPE O1158012 13.269 9.095 14.181 -0.0131 -0.4116 -0.2444 - 802POPE O1258013 13.465 9.057 14.035 -0.0958 -0.5165 0.2837 - 802POPE C158014 13.344 9.091 14.302 -0.5154 -0.1065 0.0838 - 802POPE HA58015 13.446 9.133 14.294 -0.4834 -0.2966 -0.4481 - 802POPE HB58016 13.290 9.143 14.384 0.7806 0.3648 0.6195 - 802POPE C258017 13.365 8.945 14.348 -0.0953 0.0642 0.4280 - 802POPE HS58018 13.416 8.953 14.446 -0.3086 2.3386 0.3783 - 802POPE O2158019 13.438 8.865 14.254 -0.2501 0.5688 -0.1178 - 802POPE C2158020 13.568 8.893 14.250 -0.1590 0.0559 -0.6222 - 802POPE O2258021 13.630 8.977 14.313 -0.8353 -0.0652 0.1958 - 802POPE C2258022 13.625 8.787 14.157 -0.2868 -0.3948 -0.1803 - 802POPE H2R58023 13.621 8.688 14.208 0.2819 -0.2190 0.2129 - 802POPE H2S58024 13.561 8.776 14.067 -0.8484 -1.7331 0.3720 - 802POPE C358025 13.238 8.864 14.374 0.1736 -0.6246 -0.3235 - 802POPE HX58026 13.200 8.807 14.286 1.9109 0.7954 -1.9868 - 802POPE HY58027 13.164 8.942 14.403 2.2806 0.2857 2.5509 - 802POPE O3158028 13.256 8.764 14.475 0.1243 -0.3870 -0.0751 - 802POPE C3158029 13.213 8.802 14.595 -0.2067 -0.0512 -0.3024 - 802POPE O3258030 13.145 8.900 14.622 -0.2682 -0.1215 -0.1962 - 802POPE C3258031 13.252 8.691 14.691 1.3331 0.3624 -0.4487 - 802POPE H2X58032 13.329 8.626 14.644 -0.2230 -0.6462 -1.5714 - 802POPE H2Y58033 13.160 8.632 14.674 0.2395 1.6447 0.9739 - 802POPE C2358034 13.765 8.805 14.098 -0.3900 0.0128 -0.2920 - 802POPE H3R58035 13.770 8.759 13.997 1.4633 -2.6913 1.0164 - 802POPE H3S58036 13.785 8.914 14.107 1.0538 -0.1173 -1.8799 - 802POPE C2458037 13.864 8.730 14.187 -0.2568 0.8374 0.2588 - 802POPE H4R58038 13.827 8.741 14.291 -0.6506 1.6182 0.0301 - 802POPE H4S58039 13.862 8.621 14.167 -0.9359 0.4501 2.3224 - 802POPE C2558040 14.008 8.784 14.184 0.2304 -0.4936 -0.6384 - 802POPE H5R58041 14.041 8.780 14.078 -0.2986 -2.5951 -0.7269 - 802POPE H5S58042 14.016 8.892 14.209 0.8189 -1.0123 1.4256 - 802POPE C2658043 14.106 8.702 14.268 -0.1030 -0.2161 0.0120 - 802POPE H6R58044 14.091 8.592 14.256 1.4819 -0.7757 3.0464 - 802POPE H6S58045 14.212 8.729 14.252 0.9258 -3.6367 0.8020 - 802POPE C2758046 14.082 8.712 14.419 0.0539 -0.1251 0.0368 - 802POPE H7R58047 13.978 8.676 14.439 0.2291 -0.1460 0.9303 - 802POPE H7S58048 14.091 8.811 14.467 2.2493 -1.7895 3.0756 - 802POPE C2858049 14.172 8.619 14.500 0.0077 0.2718 0.5400 - 802POPE H8R58050 14.169 8.518 14.453 1.4838 1.2841 -1.7677 - 802POPE H8S58051 14.124 8.612 14.600 0.0705 -0.5524 0.5126 - 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829POPE H12S61436 9.837 1.060 16.730 0.2131 0.5785 0.7778 - 829POPE C21361437 9.654 1.164 16.749 -0.0694 -0.4267 0.1872 - 829POPE H13R61438 9.713 1.256 16.771 -1.0088 0.5312 -1.2479 - 829POPE H13S61439 9.562 1.190 16.692 -0.4730 -2.1600 0.0647 - 829POPE C21461440 9.597 1.104 16.878 -0.3245 0.2486 0.4109 - 829POPE H14R61441 9.520 1.176 16.912 0.7495 0.7280 1.8185 - 829POPE H14S61442 9.542 1.009 16.864 -0.3916 0.3008 0.3173 - 829POPE C21561443 9.699 1.086 16.990 0.0180 0.1485 0.0868 - 829POPE H15R61444 9.767 1.002 16.962 -0.0237 0.4179 -0.8285 - 829POPE H15S61445 9.777 1.163 17.008 -0.0703 1.0898 -3.4312 - 829POPE C21661446 9.636 1.048 17.124 -0.1367 -0.0524 -0.0536 - 829POPE H16R61447 9.535 1.004 17.111 0.3745 -0.7773 -1.5366 - 829POPE H16S61448 9.701 0.966 17.163 -2.7950 -1.1322 2.1754 - 829POPE C21761449 9.617 1.165 17.221 0.0102 -0.0823 0.0186 - 829POPE H17R61450 9.549 1.234 17.166 0.7933 0.2088 -0.5845 - 829POPE H17S61451 9.715 1.215 17.231 -0.3431 0.5715 0.2118 - 829POPE C21861452 9.563 1.123 17.358 -0.2828 0.0471 -0.0571 - 829POPE H18R61453 9.632 1.044 17.394 0.6639 0.6889 -0.4966 - 829POPE H18S61454 9.560 1.212 17.425 1.9318 -0.6963 1.0187 - 829POPE H18T61455 9.460 1.080 17.354 -1.0672 2.0185 -1.3577 - 829POPE C3361456 9.248 0.471 15.531 0.0202 0.8953 0.4431 - 829POPE H3X61457 9.277 0.368 15.562 3.2535 1.7824 0.4106 - 829POPE H3Y61458 9.307 0.530 15.604 -0.8240 -0.0803 1.9332 - 829POPE C3461459 9.098 0.489 15.552 -0.1521 0.0997 -0.1154 - 829POPE H4X61460 9.061 0.591 15.527 1.5610 0.4149 -1.3248 - 829POPE H4Y61461 9.043 0.426 15.479 0.4976 1.5497 -1.8483 - 829POPE C3561462 9.053 0.464 15.696 -0.2320 0.1635 -0.1199 - 829POPE H5X61463 9.112 0.535 15.758 -2.4032 -0.7050 2.9557 - 829POPE H5Y61464 9.069 0.357 15.721 -1.6309 0.1631 0.7704 - 829POPE C3661465 8.904 0.493 15.715 -0.2138 0.1548 -0.0262 - 829POPE H6X61466 8.831 0.438 15.651 -0.0485 -0.4068 0.2595 - 829POPE H6Y61467 8.883 0.598 15.686 -2.0866 -0.1474 0.2194 - 829POPE C3761468 8.864 0.485 15.862 -0.6340 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H12Y61485 8.572 0.731 16.230 -0.5386 0.0833 1.3273 - 829POPE C31361486 8.665 0.793 16.419 -0.4202 -0.0861 0.1667 - 829POPE H13X61487 8.637 0.898 16.399 -0.9606 -0.0502 1.1357 - 829POPE H13Y61488 8.581 0.746 16.474 1.3472 -2.6574 0.6925 - 829POPE C31461489 8.792 0.799 16.504 -0.0555 0.0981 -0.3776 - 829POPE H14X61490 8.881 0.806 16.438 0.1077 -0.0535 -0.1849 - 829POPE H14Y61491 8.796 0.703 16.559 0.1063 -0.3948 -1.2586 - 829POPE C31561492 8.792 0.924 16.594 0.3795 0.0453 -0.3105 - 829POPE H15X61493 8.694 0.943 16.642 0.3313 0.4022 -0.5511 - 829POPE H15Y61494 8.807 1.015 16.532 1.4466 -0.8712 -1.4310 - 829POPE C31661495 8.903 0.925 16.699 0.2403 0.0976 -0.1642 - 829POPE H16X61496 9.002 0.949 16.656 -0.0017 -1.3039 -1.5535 - 829POPE H16Y61497 8.893 1.000 16.780 1.2150 -0.7374 0.7270 - 829POPE H16Z61498 8.913 0.826 16.748 -0.6766 -0.6908 -1.5521 - 830POPE N61499 1.608 0.080 12.746 -0.2657 -0.3132 0.7152 - 830POPE HN161500 1.654 0.038 12.663 -1.1852 -0.3334 0.2209 - 830POPE HN261501 1.511 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0.914 13.581 0.1150 0.0180 -0.2384 - 830POPE H3R61535 2.142 0.904 13.572 0.2302 1.4359 -0.4208 - 830POPE H3S61536 1.999 1.000 13.519 2.2078 1.2963 0.4263 - 830POPE C2461537 1.993 0.942 13.727 1.0315 -0.0240 0.0192 - 830POPE H4R61538 2.049 1.032 13.757 -0.7103 0.9090 0.4951 - 830POPE H4S61539 1.887 0.976 13.723 0.4237 -1.8328 0.6750 - 830POPE C2561540 2.016 0.828 13.826 0.1498 0.3388 0.6371 - 830POPE H5R61541 1.942 0.747 13.810 -0.5460 0.9014 1.0101 - 830POPE H5S61542 2.113 0.781 13.799 -0.5491 0.1082 -1.4837 - 830POPE C2661543 2.021 0.876 13.971 0.1554 -0.2822 0.8587 - 830POPE H6R61544 2.117 0.932 13.984 0.5790 -0.8490 0.1762 - 830POPE H6S61545 2.023 0.793 14.045 1.0524 -0.7939 0.2527 - 830POPE C2761546 1.898 0.959 14.007 0.0632 -0.1787 0.2928 - 830POPE H7R61547 1.894 1.055 13.951 -0.1029 0.4432 1.3651 - 830POPE H7S61548 1.815 0.895 13.971 3.1396 -3.1233 -1.5764 - 830POPE C2861549 1.862 0.980 14.154 0.3621 -0.7574 0.4534 - 830POPE H8R61550 1.756 1.012 14.164 0.6052 0.3842 -0.6049 - 830POPE H8S61551 1.860 0.879 14.201 0.7220 -0.4744 1.0815 - 830POPE C2961552 1.948 1.077 14.229 -0.2623 0.1988 -0.0643 - 830POPE H9161553 1.970 1.176 14.185 -0.6842 -0.3742 -1.5402 - 830POPE C21061554 1.983 1.059 14.357 -0.5159 -0.0334 -0.0224 - 830POPE H10161555 2.046 1.138 14.402 -1.8450 0.1654 1.5145 - 830POPE C21161556 1.955 0.940 14.444 0.1818 -0.5014 -0.4469 - 830POPE H11R61557 1.866 0.882 14.412 -0.2501 0.0977 -0.3221 - 830POPE H11S61558 2.046 0.876 14.444 1.6702 1.6069 0.9959 - 830POPE C21261559 1.927 0.982 14.588 0.5301 -0.1816 -0.4612 - 830POPE H12R61560 1.877 0.896 14.638 0.9417 0.0410 0.3258 - 830POPE H12S61561 1.850 1.063 14.592 1.2230 0.3617 2.2568 - 830POPE C21361562 2.050 1.032 14.664 0.2685 0.7485 -0.6557 - 830POPE H13R61563 2.127 0.952 14.666 0.5999 1.1257 1.0090 - 830POPE H13S61564 2.094 1.119 14.611 -0.3597 0.1305 -2.2047 - 830POPE C21461565 2.020 1.074 14.807 -0.7898 -0.2250 -0.5870 - 830POPE H14R61566 2.116 1.087 14.862 -1.0811 -2.4894 0.4586 - 830POPE H14S61567 1.965 0.990 14.855 -2.2799 -0.1887 -2.2531 - 830POPE C21561568 1.944 1.207 14.820 -0.1570 0.0800 0.0580 - 830POPE H15R61569 2.001 1.293 14.779 -0.5194 -0.3212 -1.3001 - 830POPE H15S61570 1.844 1.208 14.771 -0.1749 0.1188 0.0915 - 830POPE C21661571 1.918 1.236 14.968 -0.0166 0.2991 0.0374 - 830POPE H16R61572 2.009 1.222 15.029 0.3030 -0.4253 -0.5989 - 830POPE H16S61573 1.837 1.169 15.004 0.9961 -0.9254 0.0610 - 830POPE C21761574 1.869 1.378 14.996 0.2121 0.4193 -0.1699 - 830POPE H17R61575 1.946 1.452 14.968 0.3843 -0.0033 -0.8343 - 830POPE H17S61576 1.777 1.400 14.937 0.0483 1.2549 0.4005 - 830POPE C21861577 1.826 1.386 15.142 -0.3115 0.2433 -0.3100 - 830POPE H18R61578 1.778 1.485 15.149 1.5154 1.0659 0.7487 - 830POPE H18S61579 1.759 1.303 15.175 -0.7015 0.1745 -1.3004 - 830POPE H18T61580 1.910 1.401 15.214 0.5168 -1.9093 -0.7971 - 830POPE C3361581 1.570 0.978 13.547 -0.6590 0.0384 -0.3769 - 830POPE H3X61582 1.645 0.914 13.598 0.8575 1.5495 -0.6830 - 830POPE H3Y61583 1.475 0.921 13.542 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830POPE H9X61600 1.471 1.256 14.154 -0.8450 -0.9226 0.6395 - 830POPE H9Y61601 1.636 1.231 14.232 -1.6867 -0.1974 0.0670 - 830POPE C31061602 1.554 1.418 14.268 0.4024 -0.1859 -0.4329 - 830POPE H10X61603 1.651 1.469 14.287 -0.1080 0.3694 0.6840 - 830POPE H10Y61604 1.513 1.386 14.366 -3.3546 -0.2412 -2.0019 - 830POPE C31161605 1.462 1.525 14.209 0.5846 0.0086 -0.3608 - 830POPE H11X61606 1.364 1.484 14.178 0.6160 0.4005 -0.9864 - 830POPE H11Y61607 1.507 1.570 14.117 -0.4742 1.3589 -0.2337 - 830POPE C31261608 1.427 1.639 14.305 0.3505 -0.2247 -0.1849 - 830POPE H12X61609 1.324 1.622 14.346 0.3113 -1.7918 -0.8937 - 830POPE H12Y61610 1.497 1.636 14.391 -0.4361 -0.5128 0.4697 - 830POPE C31361611 1.427 1.775 14.236 -0.1202 0.0811 0.4268 - 830POPE H13X61612 1.394 1.762 14.131 1.5018 -0.4435 -0.0214 - 830POPE H13Y61613 1.535 1.797 14.225 -0.5438 1.6617 -0.5302 - 830POPE C31461614 1.347 1.891 14.296 -0.3361 0.1498 0.0064 - 830POPE H14X61615 1.237 1.883 14.285 -0.4114 -0.1735 0.9213 - 830POPE 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O2161894 9.778 0.123 15.268 0.0342 0.0939 -0.2050 - 833POPE C2161895 9.820 0.238 15.320 0.7196 -0.2323 -0.0240 - 833POPE O2261896 9.891 0.324 15.272 0.5917 -0.1508 -0.0692 - 833POPE C2261897 9.764 0.234 15.462 0.0120 -0.4652 -0.3089 - 833POPE H2R61898 9.849 0.258 15.529 0.4525 -0.6225 -0.8010 - 833POPE H2S61899 9.734 0.129 15.479 1.8646 -1.1569 -1.2533 - 833POPE C361900 9.720 -0.027 15.087 0.0806 0.4425 -0.7956 - 833POPE HX61901 9.783 -0.118 15.094 -1.2747 -0.5007 -0.7465 - 833POPE HY61902 9.703 -0.015 14.978 -3.6769 -0.1424 -0.3206 - 833POPE O3161903 9.590 -0.037 15.147 0.5519 0.0428 0.1658 - 833POPE C3161904 9.590 -0.103 15.262 -0.0809 -0.4943 -0.1416 - 833POPE O3261905 9.688 -0.166 15.300 0.4870 -0.3119 -1.3098 - 833POPE C3261906 9.454 -0.090 15.329 -0.0611 -0.4597 -0.1100 - 833POPE H2X61907 9.400 -0.181 15.296 2.0139 -2.2450 1.4415 - 833POPE H2Y61908 9.391 -0.001 15.306 -2.2219 -2.4940 -2.1118 - 833POPE C2361909 9.648 0.330 15.488 0.5271 -0.0456 0.4118 - 833POPE H3R61910 9.563 0.304 15.420 -0.1490 0.1786 1.1690 - 833POPE H3S61911 9.687 0.428 15.454 -0.3414 0.1313 -0.0971 - 833POPE C2461912 9.598 0.322 15.633 -0.2819 0.0221 0.1423 - 833POPE H4R61913 9.529 0.408 15.641 0.2355 0.2685 1.9704 - 833POPE H4S61914 9.686 0.339 15.698 -1.2904 0.4495 1.4007 - 833POPE C2561915 9.535 0.190 15.678 -0.8044 0.2318 0.0303 - 833POPE H5R61916 9.599 0.108 15.638 -0.0598 -0.1999 2.0491 - 833POPE H5S61917 9.437 0.165 15.632 -0.1059 0.0234 -1.3362 - 833POPE C2661918 9.531 0.186 15.831 -0.5960 0.0337 0.0353 - 833POPE H6R61919 9.629 0.140 15.858 -1.0791 -0.9612 0.0858 - 833POPE H6S61920 9.451 0.113 15.857 -0.3995 -0.2083 -0.0314 - 833POPE C2761921 9.515 0.315 15.911 -0.1723 0.0896 0.0233 - 833POPE H7R61922 9.528 0.292 16.019 -0.7414 -0.8761 -0.1073 - 833POPE H7S61923 9.592 0.388 15.877 1.1512 -0.0797 2.6192 - 833POPE C2861924 9.385 0.394 15.891 -0.0879 0.1949 -0.0917 - 833POPE H8R61925 9.377 0.421 15.783 0.7337 0.2411 -0.1408 - 833POPE H8S61926 9.306 0.323 15.922 -2.8106 3.9194 1.5575 - 833POPE C2961927 9.392 0.525 15.965 0.0146 -0.0116 0.2665 - 833POPE H9161928 9.469 0.598 15.935 -0.6223 1.3241 1.8956 - 833POPE C21061929 9.310 0.566 16.063 -0.7447 0.2603 -0.4742 - 833POPE H10161930 9.333 0.665 16.105 1.9521 -1.5203 2.3022 - 833POPE C21161931 9.186 0.498 16.111 -0.3473 0.0979 0.3204 - 833POPE H11R61932 9.157 0.409 16.050 -1.1284 0.1666 0.5732 - 833POPE H11S61933 9.096 0.563 16.101 0.8807 1.7270 -0.0114 - 833POPE C21261934 9.207 0.432 16.247 0.8924 0.2908 0.2182 - 833POPE H12R61935 9.227 0.324 16.232 -1.7240 -0.1630 -0.0777 - 833POPE H12S61936 9.302 0.471 16.292 0.9726 -1.3955 1.5319 - 833POPE C21361937 9.087 0.455 16.339 0.4093 -0.3227 -0.2818 - 833POPE H13R61938 9.084 0.564 16.360 0.4370 -0.4887 0.6061 - 833POPE H13S61939 8.991 0.435 16.286 -0.0246 -0.4538 0.5632 - 833POPE C21461940 9.090 0.380 16.472 0.2216 0.6168 0.2724 - 833POPE H14R61941 9.113 0.272 16.460 -2.1092 0.1951 -0.3729 - 833POPE H14S61942 9.176 0.420 16.530 0.9090 -0.0920 -0.2698 - 833POPE C21561943 8.957 0.391 16.547 -0.3169 -0.1710 -0.5799 - 833POPE H15R61944 8.875 0.342 16.490 -1.3507 -0.0131 0.7716 - 833POPE H15S61945 8.934 0.499 16.554 -1.8885 -0.5945 0.8875 - 833POPE C21661946 8.959 0.342 16.692 -0.1129 0.2767 -0.4305 - 833POPE H16R61947 8.856 0.316 16.725 -0.5194 0.7387 -1.3475 - 833POPE H16S61948 9.026 0.253 16.689 1.0403 1.1651 -0.8396 - 833POPE C21761949 9.043 0.432 16.782 0.1158 -0.0429 -0.3161 - 833POPE H17R61950 9.007 0.536 16.771 0.1124 -0.0799 -0.6803 - 833POPE H17S61951 9.152 0.425 16.761 -0.1251 -0.8050 -1.2832 - 833POPE C21861952 9.029 0.387 16.927 0.0637 1.0291 0.0148 - 833POPE H18R61953 8.922 0.404 16.954 0.3696 1.1852 1.0969 - 833POPE H18S61954 9.100 0.440 16.994 0.5665 0.7049 -0.2671 - 833POPE H18T61955 9.050 0.279 16.942 -1.7868 0.5270 -0.9787 - 833POPE C3361956 9.470 -0.081 15.481 -0.7299 -0.2860 -0.0526 - 833POPE H3X61957 9.400 -0.008 15.528 -1.4792 0.8010 -2.8164 - 833POPE H3Y61958 9.568 -0.035 15.503 -1.6675 1.7702 -0.1305 - 833POPE C3461959 9.466 -0.213 15.557 0.4089 0.0594 0.5925 - 833POPE H4X61960 9.463 -0.296 15.483 1.4204 0.0046 0.6105 - 833POPE H4Y61961 9.368 -0.224 15.608 -0.0519 0.0985 -0.2984 - 833POPE C3561962 9.571 -0.226 15.668 0.7199 -0.1591 0.2680 - 833POPE H5X61963 9.567 -0.172 15.764 -3.7942 -3.6345 2.0539 - 833POPE H5Y61964 9.670 -0.193 15.628 -0.1594 1.5862 -0.4535 - 833POPE C3661965 9.570 -0.369 15.722 -0.7409 -0.1654 0.2693 - 833POPE H6X61966 9.581 -0.448 15.644 -1.0611 -2.8288 2.9312 - 833POPE H6Y61967 9.467 -0.366 15.761 0.2158 -1.5480 2.9168 - 833POPE C3761968 9.682 -0.408 15.819 -0.1699 0.0951 -0.2985 - 833POPE H7X61969 9.692 -0.317 15.883 -0.4109 -1.0347 1.3532 - 833POPE H7Y61970 9.660 -0.491 15.889 -1.8263 -0.3502 -1.3658 - 833POPE C3861971 9.821 -0.444 15.764 -0.1257 -0.2558 0.0387 - 833POPE H8X61972 9.854 -0.345 15.728 0.6856 -1.7574 -3.3005 - 833POPE H8Y61973 9.793 -0.497 15.671 0.0852 -1.7377 0.8150 - 833POPE C3961974 9.920 -0.512 15.858 0.3091 0.0870 -0.1873 - 833POPE H9X61975 9.852 -0.599 15.873 -0.2168 0.5163 -0.0639 - 833POPE H9Y61976 10.012 -0.539 15.802 -0.1517 1.5912 -1.6633 - 833POPE C31061977 9.953 -0.436 15.987 -0.5981 0.3236 -0.0948 - 833POPE H10X61978 9.855 -0.430 16.040 -2.1756 2.1283 -3.1588 - 833POPE H10Y61979 9.974 -0.329 15.967 0.3456 0.0156 -0.7811 - 833POPE C31161980 10.057 -0.512 16.069 -0.4974 0.1750 -0.3747 - 833POPE H11X61981 10.085 -0.455 16.161 -2.1221 -0.2530 0.3801 - 833POPE H11Y61982 10.146 -0.536 16.006 -0.0454 -4.1093 1.8513 - 833POPE C31261983 10.004 -0.652 16.097 -0.1076 -0.0071 -0.5584 - 833POPE H12X61984 9.895 -0.642 16.114 -0.3244 -1.1910 -1.2025 - 833POPE H12Y61985 9.991 -0.715 16.006 1.4428 -0.9529 -0.1290 - 833POPE C31361986 10.051 -0.714 16.229 -0.0074 0.8683 -0.1784 - 833POPE H13X61987 10.027 -0.823 16.230 2.0866 0.3945 -0.6306 - 833POPE H13Y61988 10.162 -0.709 16.218 0.2570 -0.0184 2.0121 - 833POPE C31461989 10.023 -0.652 16.365 -0.1569 0.4663 -0.0194 - 833POPE H14X61990 10.009 -0.542 16.362 2.8454 0.8811 0.2314 - 833POPE H14Y61991 9.937 -0.703 16.413 -0.3723 1.1624 0.3311 - 833POPE C31561992 10.143 -0.667 16.459 -0.5728 0.4664 0.5106 - 833POPE H15X61993 10.223 -0.599 16.421 -0.7094 0.2750 -0.1199 - 833POPE H15Y61994 10.176 -0.771 16.440 1.0505 0.6439 2.3130 - 833POPE C31661995 10.112 -0.623 16.602 -0.7975 0.4742 0.4494 - 833POPE H16X61996 10.116 -0.513 16.615 -1.6378 0.8163 -2.0495 - 833POPE H16Y61997 10.197 -0.652 16.667 -1.4384 1.4027 1.7064 - 833POPE H16Z61998 10.023 -0.674 16.645 -0.3445 -0.1113 0.7084 - 834POPE N61999 6.255 9.581 13.281 -0.5708 -0.1447 0.3606 - 834POPE HN162000 6.160 9.541 13.264 -0.2837 -0.5246 -0.3434 - 834POPE HN262001 6.306 9.620 13.200 0.3100 -2.2138 -0.0902 - 834POPE HN362002 6.238 9.651 13.357 1.6411 0.8984 -0.1004 - 834POPE C1262003 6.348 9.475 13.334 -0.0690 0.1068 -0.0143 - 834POPE H12A62004 6.355 9.400 13.252 2.2725 2.0826 -1.6021 - 834POPE H12B62005 6.452 9.513 13.340 -0.3965 0.6084 3.0419 - 834POPE C1162006 6.303 9.418 13.469 0.1930 -0.2953 -0.0879 - 834POPE H11A62007 6.208 9.361 13.458 -1.0441 1.6836 0.1263 - 834POPE H11B62008 6.281 9.494 13.547 -0.6897 -0.1568 -0.4761 - 834POPE P62009 6.515 9.378 13.624 0.0710 -0.0924 -0.3157 - 834POPE O1362010 6.563 9.511 13.580 -0.4769 0.2553 0.1532 - 834POPE O1462011 6.615 9.270 13.639 0.7247 0.5650 0.0967 - 834POPE O1162012 6.425 9.390 13.756 -0.1247 -0.8969 -0.3739 - 834POPE O1262013 6.409 9.333 13.513 0.3954 -0.2771 -0.5453 - 834POPE C162014 6.315 9.311 13.800 -0.4664 -0.3504 -0.2338 - 834POPE HA62015 6.237 9.385 13.831 0.9292 1.7152 -1.6398 - 834POPE HB62016 6.273 9.250 13.717 -0.6088 -1.3233 0.5423 - 834POPE C262017 6.349 9.216 13.916 0.0650 -0.4857 -0.5068 - 834POPE HS62018 6.254 9.164 13.942 -0.1913 1.5852 2.6778 - 834POPE O2162019 6.407 9.289 14.024 -0.4893 0.0029 -0.5216 - 834POPE C2162020 6.374 9.249 14.147 -0.0361 -0.1120 -0.4491 - 834POPE O2262021 6.276 9.182 14.172 0.1988 -0.3435 -0.1344 - 834POPE C2262022 6.469 9.316 14.246 -0.9674 0.4492 0.0689 - 834POPE H2R62023 6.408 9.397 14.293 -0.8563 0.6979 -0.2259 - 834POPE H2S62024 6.545 9.370 14.186 -1.1631 0.4930 -0.1397 - 834POPE C362025 6.450 9.102 13.893 0.1598 -0.5166 0.0775 - 834POPE HX62026 6.437 9.048 13.797 0.2098 -0.1877 -0.1119 - 834POPE HY62027 6.547 9.155 13.880 -1.3644 2.4925 0.7813 - 834POPE O3162028 6.464 9.014 14.005 0.2805 -0.2318 0.2940 - 834POPE C3162029 6.385 8.907 13.999 0.5844 -0.4322 0.0239 - 834POPE O3262030 6.326 8.872 13.898 -0.7512 0.2588 0.5584 - 834POPE C3262031 6.382 8.837 14.134 0.4705 0.0567 0.2754 - 834POPE H2X62032 6.326 8.912 14.193 0.9858 0.1935 0.5968 - 834POPE H2Y62033 6.484 8.824 14.178 1.2566 -0.6149 -1.7159 - 834POPE C2362034 6.531 9.232 14.358 -0.6794 0.0215 -0.4045 - 834POPE H3R62035 6.599 9.151 14.326 0.5057 1.4332 -1.4743 - 834POPE H3S62036 6.589 9.293 14.431 0.2305 -0.6638 -0.5583 - 834POPE C2462037 6.422 9.159 14.437 -0.4468 -0.1448 -0.2436 - 834POPE H4R62038 6.374 9.094 14.361 -1.9211 0.3412 0.2775 - 834POPE H4S62039 6.346 9.232 14.471 -1.4659 -0.9678 -0.7594 - 834POPE C2562040 6.472 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0.4134 -0.1833 - 849POPE H5Y63964 7.063 6.561 14.793 0.0248 -0.2174 -1.7051 - 849POPE C3663965 7.154 6.496 14.970 -0.1779 0.2793 -0.3988 - 849POPE H6X63966 7.128 6.388 14.958 0.2672 0.0967 0.2774 - 849POPE H6Y63967 7.241 6.514 15.036 -1.2378 2.2959 0.4597 - 849POPE C3763968 7.040 6.568 15.043 0.3940 0.4364 0.3383 - 849POPE H7X63969 6.949 6.564 14.980 -0.0575 2.4782 0.8501 - 849POPE H7Y63970 7.070 6.676 15.040 2.1206 0.0123 1.9503 - 849POPE C3863971 7.012 6.524 15.186 0.2120 -0.2987 0.0784 - 849POPE H8X63972 7.104 6.548 15.244 0.4131 0.1834 -0.4425 - 849POPE H8Y63973 6.985 6.417 15.201 -1.5229 0.0641 -0.4110 - 849POPE C3963974 6.904 6.607 15.255 0.0889 -0.1621 -0.2751 - 849POPE H9X63975 6.812 6.568 15.207 0.0695 -0.6055 0.1078 - 849POPE H9Y63976 6.919 6.711 15.218 -0.4233 -0.4025 -1.1440 - 849POPE C31063977 6.900 6.607 15.408 -0.2867 -0.1623 -0.2875 - 849POPE H10X63978 6.982 6.665 15.456 -0.6943 2.4378 -2.6865 - 849POPE H10Y63979 6.906 6.506 15.454 -0.5274 -0.4159 -0.8197 - 849POPE 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7.006 15.556 0.0525 0.4976 -0.0163 - 849POPE H16Y63997 6.386 6.850 15.537 -0.9327 0.0801 0.4890 - 849POPE H16Z63998 6.469 6.994 15.466 -0.6811 -1.1719 -0.9032 - 850POPE N63999 0.115 12.731 14.038 -0.2539 -0.1749 0.3608 - 850POPE HN164000 0.054 12.666 14.092 -1.8646 1.3656 0.4426 - 850POPE HN264001 0.203 12.748 14.091 -0.9627 0.3063 1.3879 - 850POPE HN364002 0.149 12.686 13.951 -0.0435 0.9436 -0.1359 - 850POPE C1264003 0.033 12.854 14.007 -0.1547 -0.1257 0.3263 - 850POPE H12A64004 0.081 12.947 14.046 0.4342 -0.2470 -0.0899 - 850POPE H12B64005 -0.067 12.852 14.055 -0.2326 1.7988 0.2419 - 850POPE C1164006 0.018 12.873 13.856 0.1153 -0.1139 0.3010 - 850POPE H11A64007 -0.078 12.840 13.811 0.9058 -0.0625 -1.4306 - 850POPE H11B64008 0.017 12.982 13.833 -0.2380 0.4027 2.7966 - 850POPE P64009 0.265 12.885 13.740 0.5036 -0.1335 -0.0764 - 850POPE O1364010 0.219 13.003 13.663 -0.6514 -0.3428 0.2934 - 850POPE O1464011 0.349 12.782 13.674 0.2163 -0.3363 -0.1170 - 850POPE O1164012 0.339 12.926 13.875 -0.2136 0.3243 0.1850 - 850POPE O1264013 0.131 12.814 13.790 0.0322 0.5104 -0.4176 - 850POPE C164014 0.455 13.008 13.864 -0.2282 0.2729 -0.3898 - 850POPE HA64015 0.547 12.948 13.847 -0.1328 0.2896 0.0452 - 850POPE HB64016 0.460 13.071 13.773 -1.3441 0.5061 -0.2837 - 850POPE C264017 0.468 13.109 13.980 0.4139 -0.5029 0.1977 - 850POPE HS64018 0.532 13.197 13.958 0.5720 0.0555 2.8349 - 850POPE O2164019 0.516 13.045 14.098 -0.1575 -0.8377 0.2461 - 850POPE C2164020 0.648 13.042 14.118 -0.1434 -0.3939 0.2218 - 850POPE O2264021 0.736 13.045 14.033 -0.6761 0.0156 -0.3155 - 850POPE C2264022 0.664 13.030 14.269 0.1686 -0.2071 0.2010 - 850POPE H2R64023 0.589 13.087 14.328 0.5265 -0.3689 0.8131 - 850POPE H2S64024 0.626 12.927 14.280 0.0433 -0.2703 -0.8443 - 850POPE C364025 0.334 13.170 14.025 0.4413 -0.1893 -0.1369 - 850POPE HX64026 0.263 13.097 14.069 1.2726 -0.5429 0.6465 - 850POPE HY64027 0.278 13.207 13.937 -1.3979 1.4114 1.6790 - 850POPE O3164028 0.350 13.284 14.111 0.3351 -0.0748 -0.2642 - 850POPE C3164029 0.332 13.266 14.242 -0.0886 -0.2095 -0.3403 - 850POPE O3264030 0.305 13.161 14.296 0.0664 -0.0250 0.0909 - 850POPE C3264031 0.376 13.395 14.311 -0.1536 0.1235 -0.9083 - 850POPE H2X64032 0.466 13.366 14.370 -0.2094 -0.1695 -0.9688 - 850POPE H2Y64033 0.394 13.480 14.242 0.8530 0.8034 0.1923 - 850POPE C2364034 0.805 13.039 14.326 0.2543 -0.2095 -0.0090 - 850POPE H3R64035 0.871 12.997 14.247 1.0557 -0.1662 0.6368 - 850POPE H3S64036 0.812 12.977 14.418 -1.5035 -0.9960 -0.4265 - 850POPE C2464037 0.844 13.185 14.351 -0.4030 -0.0636 0.1890 - 850POPE H4R64038 0.853 13.235 14.252 -0.4920 -0.1796 0.1230 - 850POPE H4S64039 0.773 13.239 14.417 0.6113 0.4124 0.8858 - 850POPE C2564040 0.988 13.193 14.402 -0.2707 -0.4165 -0.1274 - 850POPE H5R64041 1.063 13.148 14.334 -0.7455 -2.2606 0.5616 - 850POPE H5S64042 1.027 13.297 14.413 -0.3635 -0.5110 1.1402 - 850POPE C2664043 1.018 13.119 14.533 0.5095 0.4857 0.2102 - 850POPE H6R64044 0.961 13.023 14.537 -1.4921 1.7349 1.6771 - 850POPE H6S64045 1.127 13.101 14.531 0.1515 -1.6670 -0.1330 - 850POPE C2764046 0.980 13.213 14.647 0.2350 0.3579 0.2245 - 850POPE H7R64047 0.977 13.319 14.614 -2.6922 -0.0045 -0.6866 - 850POPE H7S64048 1.066 13.210 14.718 -0.8029 -1.1492 1.4164 - 850POPE C2864049 0.845 13.181 14.710 0.2771 0.2731 0.2786 - 850POPE H8R64050 0.760 13.205 14.642 0.3194 0.4697 0.2910 - 850POPE H8S64051 0.838 13.070 14.718 0.6386 0.3184 1.1718 - 850POPE C2964052 0.838 13.256 14.840 0.3665 -0.1341 0.5275 - 850POPE H9164053 0.926 13.234 14.901 1.2692 0.1148 -0.6839 - 850POPE C21064054 0.754 13.349 14.887 0.0270 -0.0327 -0.2789 - 850POPE H10164055 0.785 13.389 14.985 -0.5229 0.4597 -0.3027 - 850POPE C21164056 0.631 13.409 14.825 -0.0939 -0.4824 -0.4663 - 850POPE H11R64057 0.616 13.364 14.725 0.4363 0.2716 -0.8915 - 850POPE H11S64058 0.551 13.387 14.898 0.7599 3.1673 1.6169 - 850POPE C21264059 0.628 13.562 14.820 0.1426 -0.4837 -0.6071 - 850POPE H12R64060 0.676 13.588 14.723 -0.6999 1.4323 -0.5221 - 850POPE H12S64061 0.685 13.603 14.906 -0.0475 -2.0751 0.2864 - 850POPE C21364062 0.486 13.618 14.809 0.1142 -0.5376 -0.5315 - 850POPE H13R64063 0.448 13.629 14.913 -0.7443 1.0355 -1.0287 - 850POPE H13S64064 0.421 13.543 14.758 -0.5569 1.1341 -2.1329 - 850POPE C21464065 0.462 13.739 14.718 0.3697 -0.4551 -0.4910 - 850POPE H14R64066 0.524 13.721 14.628 1.3420 0.9536 -0.1049 - 850POPE H14S64067 0.507 13.823 14.774 -0.8748 -1.2733 1.7825 - 850POPE C21564068 0.318 13.767 14.674 0.1569 -0.0713 0.4419 - 850POPE H15R64069 0.291 13.674 14.620 -1.1224 0.9814 -0.7317 - 850POPE H15S64070 0.325 13.849 14.600 1.6197 -1.1612 -0.6184 - 850POPE C21664071 0.215 13.801 14.783 -0.2454 0.2209 -0.0271 - 850POPE H16R64072 0.182 13.702 14.821 0.2269 0.4499 0.9651 - 850POPE H16S64073 0.124 13.839 14.731 -0.9698 -2.1622 -0.5428 - 850POPE C21764074 0.260 13.902 14.888 -0.3517 0.4695 -0.2163 - 850POPE H17R64075 0.313 13.988 14.841 -0.0659 -0.3169 -1.3377 - 850POPE H17S64076 0.329 13.856 14.962 0.7464 1.0151 -0.8912 - 850POPE C21864077 0.139 13.956 14.964 0.1821 0.7486 0.4289 - 850POPE H18R64078 0.177 14.039 15.028 0.7961 0.2945 0.6721 - 850POPE H18S64079 0.077 13.887 15.026 0.6566 0.9551 1.1388 - 850POPE H18T64080 0.062 14.004 14.900 -0.0591 -0.5752 -0.2856 - 850POPE C3364081 0.267 13.437 14.409 -0.2875 -0.4152 -0.8291 - 850POPE H3X64082 0.171 13.424 14.354 -1.7741 2.9675 0.8837 - 850POPE H3Y64083 0.293 13.544 14.424 -2.5024 0.1287 -0.7275 - 850POPE C3464084 0.250 13.368 14.544 0.2187 0.3079 -0.3830 - 850POPE H4X64085 0.347 13.378 14.598 0.4341 -2.0007 -0.3372 - 850POPE H4Y64086 0.234 13.258 14.532 -0.9764 0.2406 1.6449 - 850POPE C3564087 0.145 13.419 14.644 -0.0310 -1.1159 0.0655 - 850POPE H5X64088 0.042 13.399 14.608 -0.8282 -1.5686 2.6222 - 850POPE H5Y64089 0.171 13.526 14.658 2.0089 -1.5545 -0.2939 - 850POPE C3664090 0.171 13.338 14.771 -0.1352 -0.7120 0.3469 - 850POPE H6X64091 0.275 13.364 14.799 -0.3969 1.0504 -0.2774 - 850POPE H6Y64092 0.151 13.231 14.752 -0.6360 0.1592 -4.1290 - 850POPE C3764093 0.081 13.383 14.887 -0.1367 -0.2503 0.1620 - 850POPE H7X64094 -0.027 13.360 14.874 -0.5723 1.8620 -0.0400 - 850POPE H7Y64095 0.096 13.493 14.892 -1.3246 -0.1197 0.5924 - 850POPE C3864096 0.125 13.326 15.022 0.3134 -0.6315 -0.1414 - 850POPE H8X64097 0.235 13.339 15.031 0.2281 0.4331 -0.5719 - 850POPE H8Y64098 0.109 13.216 15.021 2.4517 -0.9834 2.2349 - 850POPE C3964099 0.067 13.399 15.144 -0.4465 -0.0980 -0.8175 - 850POPE H9X64100 0.105 13.346 15.233 1.2085 0.7829 -1.0072 - 850POPE H9Y64101 -0.043 13.387 15.137 -1.0917 4.9990 0.3892 - 850POPE C31064102 0.107 13.546 15.159 -0.1348 -0.2819 0.1250 - 850POPE H10X64103 0.056 13.577 15.253 -0.6506 0.6202 -0.4582 - 850POPE H10Y64104 0.048 13.607 15.087 -0.6838 0.8306 1.5033 - 850POPE C31164105 0.258 13.572 15.168 -0.1227 -0.2989 -0.0372 - 850POPE H11X64106 0.301 13.560 15.066 -0.6599 1.7812 -0.5227 - 850POPE H11Y64107 0.282 13.674 15.205 -1.2931 -1.3467 3.5853 - 850POPE C31264108 0.330 13.477 15.263 -0.0568 0.1795 0.3840 - 850POPE H12X64109 0.294 13.373 15.250 1.7527 -0.5517 1.2071 - 850POPE H12Y64110 0.304 13.516 15.364 0.7852 4.1797 -0.9101 - 850POPE C31364111 0.482 13.471 15.250 -0.1280 -0.0621 -0.3060 - 850POPE H13X64112 0.517 13.576 15.237 1.3729 -0.2690 2.1379 - 850POPE H13Y64113 0.497 13.429 15.148 -2.6843 2.0521 -1.5488 - 850POPE C31464114 0.558 13.413 15.369 -0.2246 1.1836 0.3629 - 850POPE H14X64115 0.515 13.319 15.410 -0.1529 2.5390 3.5726 - 850POPE H14Y64116 0.549 13.491 15.447 -3.1909 0.1988 0.9853 - 850POPE C31564117 0.709 13.400 15.346 -0.4605 -0.5218 -0.2338 - 850POPE H15X64118 0.714 13.329 15.261 -0.6160 2.6840 -2.9285 - 850POPE H15Y64119 0.750 13.497 15.313 0.4010 -0.1824 1.8301 - 850POPE C31664120 0.779 13.331 15.463 0.3238 -0.2730 -0.5567 - 850POPE H16X64121 0.787 13.398 15.552 0.8189 -0.6505 -0.3141 - 850POPE H16Y64122 0.718 13.246 15.500 -1.1494 2.1351 2.6195 - 850POPE H16Z64123 0.885 13.307 15.439 0.7172 0.0705 0.8012 - 851POPE N64124 13.416 4.485 14.345 -0.0927 0.1609 -0.4935 - 851POPE HN164125 13.331 4.508 14.401 -0.6698 -1.3659 -0.7232 - 851POPE HN264126 13.490 4.448 14.408 0.3529 0.4383 -0.8588 - 851POPE HN364127 13.444 4.576 14.305 -1.4859 -0.0002 -1.8449 - 851POPE C1264128 13.356 4.389 14.245 -0.5094 0.6215 -0.6772 - 851POPE H12A64129 13.314 4.458 14.168 1.0667 0.7855 -1.4146 - 851POPE H12B64130 13.283 4.325 14.298 2.6247 -1.9554 0.5046 - 851POPE C1164131 13.468 4.295 14.202 -0.6886 0.2522 -0.3610 - 851POPE H11A64132 13.527 4.354 14.128 3.1964 0.0914 2.5696 - 851POPE H11B64133 13.544 4.266 14.278 -0.7513 0.0321 -0.3730 - 851POPE P64134 13.399 4.050 14.225 0.3110 -0.1154 0.0640 - 851POPE O1364135 13.348 3.930 14.154 -0.1848 -0.0431 0.2990 - 851POPE O1464136 13.527 4.015 14.289 0.0217 0.0838 0.7491 - 851POPE O1164137 13.306 4.096 14.347 -0.0911 -0.5921 -0.0536 - 851POPE O1264138 13.407 4.183 14.136 -0.4042 -0.1126 0.0036 - 851POPE C164139 13.326 4.064 14.485 -0.0413 -0.2119 0.0218 - 851POPE HA64140 13.226 4.046 14.530 -0.3986 0.1316 -0.6349 - 851POPE HB64141 13.364 3.963 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15.470 0.2396 -0.1608 0.2599 - 900POPE H3R70285 11.543 0.595 15.477 2.5869 0.8602 -0.4880 - 900POPE H3S70286 11.687 0.491 15.426 0.7062 -0.3279 1.3545 - 900POPE C2470287 11.589 0.440 15.613 -0.4531 -0.0078 0.3309 - 900POPE H4R70288 11.608 0.331 15.607 0.1735 0.1472 -0.4089 - 900POPE H4S70289 11.492 0.451 15.667 -0.5194 -1.1349 0.4591 - 900POPE C2570290 11.696 0.506 15.700 0.2583 -0.2862 -0.3340 - 900POPE H5R70291 11.685 0.616 15.685 -1.2441 -0.2160 1.1764 - 900POPE H5S70292 11.794 0.470 15.661 0.5306 -0.1194 0.1983 - 900POPE C2670293 11.687 0.481 15.850 -0.0663 0.3014 -0.2564 - 900POPE H6R70294 11.779 0.525 15.894 1.0192 -2.0758 -0.1473 - 900POPE H6S70295 11.594 0.535 15.881 0.6499 -0.2180 2.8651 - 900POPE C2770296 11.672 0.334 15.888 0.6435 0.2957 -0.0009 - 900POPE H7R70297 11.582 0.297 15.834 -0.3882 0.5436 1.5213 - 900POPE H7S70298 11.645 0.316 15.995 -2.2917 1.3748 -0.5442 - 900POPE C2870299 11.798 0.252 15.862 0.4483 -0.0483 0.1022 - 900POPE H8R70300 11.847 0.279 15.766 0.9162 -1.7502 -0.1400 - 900POPE H8S70301 11.768 0.147 15.842 1.8517 -0.7291 1.5485 - 900POPE C2970302 11.895 0.253 15.977 0.0371 -0.8515 0.4667 - 900POPE H9170303 11.982 0.188 15.956 1.3817 1.1909 -0.3948 - 900POPE C21070304 11.899 0.331 16.085 0.2246 0.1690 -0.2859 - 900POPE H10170305 11.827 0.413 16.101 -1.3640 -0.9010 -1.9626 - 900POPE C21170306 12.009 0.321 16.187 0.1541 0.0012 -0.2391 - 900POPE H11R70307 11.964 0.355 16.282 -0.7212 -0.7730 -0.3693 - 900POPE H11S70308 12.033 0.214 16.204 -4.1462 -1.0746 -0.6344 - 900POPE C21270309 12.126 0.406 16.137 0.2361 -0.1257 -0.2773 - 900POPE H12R70310 12.171 0.363 16.045 1.4944 -1.1858 0.8072 - 900POPE H12S70311 12.096 0.512 16.123 -1.1041 -0.4793 -0.0570 - 900POPE C21370312 12.225 0.412 16.254 0.2966 0.0018 -0.3287 - 900POPE H13R70313 12.171 0.457 16.340 0.6285 -0.3929 0.0931 - 900POPE H13S70314 12.303 0.488 16.234 0.0194 0.4081 0.1528 - 900POPE C21470315 12.292 0.284 16.305 0.4171 0.2889 0.2272 - 900POPE H14R70316 12.216 0.203 16.319 0.5888 0.5048 2.3783 - 900POPE H14S70317 12.345 0.296 16.402 1.1012 1.9752 -0.3549 - 900POPE C21570318 12.389 0.224 16.203 0.0382 -0.0643 0.0728 - 900POPE H15R70319 12.479 0.288 16.197 1.1137 -1.7903 -2.5132 - 900POPE H15S70320 12.355 0.224 16.097 -1.7627 -1.4743 0.6431 - 900POPE C21670321 12.438 0.085 16.244 0.4280 0.0563 0.0017 - 900POPE H16R70322 12.354 0.016 16.266 1.5934 -1.1944 0.5447 - 900POPE H16S70323 12.483 0.030 16.158 2.4746 -0.8312 1.6543 - 900POPE C21770324 12.521 0.078 16.372 -0.3515 -0.2031 0.5065 - 900POPE H17R70325 12.470 0.120 16.461 0.7902 0.8674 0.6524 - 900POPE H17S70326 12.613 0.139 16.358 0.3420 -0.7236 2.8360 - 900POPE C21870327 12.548 -0.067 16.410 0.2920 -0.3375 -0.4573 - 900POPE H18R70328 12.631 -0.079 16.483 0.1374 2.1951 0.1271 - 900POPE H18S70329 12.571 -0.121 16.315 0.7139 0.1557 -0.6485 - 900POPE H18T70330 12.459 -0.117 16.454 -0.6808 -0.0966 -2.1288 - 900POPE C3370331 11.897 0.867 15.206 -0.2918 -0.1261 0.0567 - 900POPE H3X70332 11.940 0.964 15.239 0.6661 0.2210 -2.2060 - 900POPE H3Y70333 11.962 0.824 15.127 -0.2355 -0.4193 0.2571 - 900POPE C3470334 11.877 0.780 15.330 -0.2315 -0.1993 0.0164 - 900POPE H4X70335 11.813 0.843 15.396 -0.6206 1.0946 -1.5828 - 900POPE H4Y70336 11.827 0.683 15.313 -1.4946 0.7842 -1.9071 - 900POPE C3570337 12.007 0.756 15.407 -0.2858 -0.2717 0.1057 - 900POPE H5X70338 12.069 0.847 15.399 -3.1585 1.7613 0.7657 - 900POPE H5Y70339 12.058 0.668 15.361 1.6648 0.7121 0.3962 - 900POPE C3670340 11.979 0.732 15.556 -0.3158 0.6404 0.2350 - 900POPE H6X70341 11.921 0.816 15.601 -1.1637 -1.0162 2.2263 - 900POPE H6Y70342 11.905 0.649 15.555 1.8112 -1.2558 0.7014 - 900POPE C3770343 12.100 0.700 15.643 -0.6990 0.1400 0.5868 - 900POPE H7X70344 12.167 0.636 15.581 -0.5962 1.3386 -0.5354 - 900POPE H7Y70345 12.161 0.793 15.648 -0.5518 -0.0079 1.6110 - 900POPE C3870346 12.069 0.645 15.783 -0.7458 -0.9670 0.1473 - 900POPE H8X70347 12.159 0.603 15.832 -0.2325 2.1841 1.8855 - 900POPE H8Y70348 11.996 0.566 15.754 -0.5398 -0.9245 -0.5039 - 900POPE C3970349 12.009 0.752 15.874 -0.2178 -0.4616 -0.0995 - 900POPE H9X70350 11.955 0.824 15.809 0.7989 -1.1304 -1.6781 - 900POPE H9Y70351 11.935 0.710 15.946 -0.0291 1.3749 1.1878 - 900POPE C31070352 12.120 0.835 15.939 -0.6300 -0.1785 0.2494 - 900POPE H10X70353 12.196 0.868 15.864 -1.6965 1.2756 -0.1904 - 900POPE H10Y70354 12.078 0.926 15.986 0.8140 0.8908 -0.5302 - 900POPE C31170355 12.191 0.763 16.053 0.4665 -0.2280 -0.4667 - 900POPE H11X70356 12.115 0.739 16.131 2.2075 0.0913 1.3642 - 900POPE H11Y70357 12.243 0.673 16.014 -0.3506 -1.1394 0.5355 - 900POPE C31270358 12.293 0.854 16.123 -0.3672 0.3235 0.0325 - 900POPE H12X70359 12.381 0.860 16.056 1.0139 -1.7577 1.6407 - 900POPE H12Y70360 12.246 0.954 16.110 -0.6503 -0.0194 -1.5916 - 900POPE C31370361 12.317 0.816 16.270 0.4747 -0.0435 -0.2052 - 900POPE H13X70362 12.220 0.837 16.318 -1.1109 -1.5317 -2.7296 - 900POPE H13Y70363 12.344 0.709 16.281 -1.9138 -0.7031 -0.7675 - 900POPE C31470364 12.421 0.907 16.336 0.1254 0.3845 -0.2385 - 900POPE H14X70365 12.410 1.013 16.306 -2.3193 0.6851 1.7090 - 900POPE H14Y70366 12.393 0.903 16.444 -1.2106 4.3680 -0.4390 - 900POPE C31570367 12.565 0.863 16.306 0.1911 0.1093 0.4726 - 900POPE H15X70368 12.580 0.847 16.197 0.6475 -1.1465 0.7229 - 900POPE H15Y70369 12.624 0.950 16.342 -0.9701 1.0914 -0.0056 - 900POPE C31670370 12.607 0.736 16.380 0.1906 0.1263 0.5115 - 900POPE H16X70371 12.575 0.645 16.325 -0.9841 0.0267 1.3601 - 900POPE H16Y70372 12.718 0.730 16.383 0.2765 1.5910 0.4775 - 900POPE H16Z70373 12.571 0.737 16.485 2.0103 1.7082 1.1349 - 901POPE N70374 0.662 14.730 13.868 -0.0756 0.1384 0.5464 - 901POPE HN170375 0.616 14.783 13.945 0.3161 0.6043 0.4654 - 901POPE HN270376 0.755 14.713 13.910 -0.1775 -0.0607 0.6915 - 901POPE HN370377 0.615 14.640 13.845 -2.0270 0.9430 1.3317 - 901POPE C1270378 0.691 14.808 13.742 -0.5134 0.1298 0.4270 - 901POPE H12A70379 0.617 14.784 13.663 0.8095 0.9149 -1.0704 - 901POPE H12B70380 0.787 14.763 13.709 -0.5139 0.4389 -0.0033 - 901POPE C1170381 0.716 14.957 13.767 0.0574 0.0927 0.0556 - 901POPE H11A70382 0.783 14.987 13.850 -0.3732 -0.1305 0.4804 - 901POPE H11B70383 0.619 15.001 13.797 -0.6127 -0.5351 -1.1807 - 901POPE P70384 0.912 15.044 13.608 0.0107 -0.1102 -0.1010 - 901POPE O1370385 1.004 14.929 13.621 0.2577 0.0731 -0.1829 - 901POPE O1470386 0.912 15.101 13.472 -0.1062 0.3078 0.0766 - 901POPE O1170387 0.940 15.142 13.732 0.6572 0.3068 -0.5783 - 901POPE O1270388 0.758 15.015 13.643 -0.0440 0.5644 0.2386 - 901POPE C170389 1.071 15.160 13.786 0.4842 -0.1946 0.0058 - 901POPE HA70390 1.091 15.269 13.796 -0.2609 -0.3270 3.2120 - 901POPE HB70391 1.150 15.112 13.725 1.0854 -1.3178 1.6491 - 901POPE C270392 1.073 15.075 13.914 0.1107 -0.2700 -0.0318 - 901POPE HS70393 1.041 14.976 13.874 1.8659 -1.0718 0.5361 - 901POPE O2170394 0.974 15.124 14.005 0.0572 0.2418 -0.3574 - 901POPE C2170395 0.985 15.247 14.054 0.1060 0.0379 0.1554 - 901POPE O2270396 1.070 15.330 14.023 -0.4410 0.3662 -0.4571 - 901POPE C2270397 0.893 15.270 14.173 -0.0623 -0.1303 0.0519 - 901POPE H2R70398 0.875 15.166 14.210 1.7282 -0.6078 -0.4216 - 901POPE H2S70399 0.795 15.305 14.135 0.9145 1.4703 -0.9835 - 901POPE C370400 1.211 15.046 13.975 0.1142 -0.4194 -0.1149 - 901POPE HX70401 1.261 15.136 14.017 1.2274 -1.2727 0.4004 - 901POPE HY70402 1.272 15.006 13.891 1.5975 -1.6356 1.5413 - 901POPE O3170403 1.210 14.938 14.068 -0.0602 -0.4686 -0.1660 - 901POPE C3170404 1.178 14.953 14.196 0.1946 -0.1170 -0.1422 - 901POPE O3270405 1.166 15.059 14.255 -0.0368 -0.5284 0.5383 - 901POPE C3270406 1.155 14.816 14.259 -0.6454 -0.0004 -0.1928 - 901POPE H2X70407 1.251 14.760 14.268 0.0484 1.2846 0.5083 - 901POPE H2Y70408 1.094 14.756 14.189 -0.1602 -0.5613 -0.1449 - 901POPE C2370409 0.950 15.370 14.273 0.3809 0.0811 -0.4096 - 901POPE H3R70410 0.945 15.469 14.223 -0.9367 1.2092 1.9655 - 901POPE H3S70411 1.053 15.347 14.310 0.6183 0.6355 -0.7190 - 901POPE C2470412 0.871 15.391 14.402 1.0480 -0.4883 0.0940 - 901POPE H4R70413 0.776 15.445 14.385 0.4174 -0.9995 1.8957 - 901POPE H4S70414 0.939 15.437 14.477 0.6576 -1.1190 0.8318 - 901POPE C2570415 0.813 15.260 14.456 -0.0621 -0.0317 0.0215 - 901POPE H5R70416 0.886 15.179 14.436 -0.8175 -0.8219 0.4340 - 901POPE H5S70417 0.715 15.246 14.406 0.3802 1.6980 -1.3272 - 901POPE C2670418 0.804 15.257 14.609 0.1330 -0.0831 0.0377 - 901POPE H6R70419 0.757 15.157 14.621 0.5904 -0.5133 -1.6856 - 901POPE H6S70420 0.732 15.336 14.638 -1.2810 -1.7393 1.0351 - 901POPE C2770421 0.941 15.272 14.675 0.3160 -0.3356 -0.2869 - 901POPE H7R70422 0.961 15.178 14.732 -0.3934 -0.2642 0.0692 - 901POPE H7S70423 1.023 15.287 14.601 0.6829 1.6367 0.5071 - 901POPE C2870424 0.937 15.395 14.765 -0.4503 -0.4327 -0.1851 - 901POPE H8R70425 0.846 15.382 14.828 -0.5316 -0.4781 -0.3109 - 901POPE H8S70426 0.912 15.483 14.702 0.2120 -0.7084 -0.8308 - 901POPE C2970427 1.061 15.414 14.849 -0.3865 0.0212 -0.3800 - 901POPE H9170428 1.089 15.330 14.915 -1.9193 -0.6650 -0.5882 - 901POPE C21070429 1.142 15.519 14.839 -0.0079 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1.0654 - 910POPE C21371562 7.035 4.396 14.196 -0.1913 -0.0764 -0.0950 - 910POPE H13R71563 7.038 4.288 14.219 -2.2775 -0.1061 0.0540 - 910POPE H13S71564 7.113 4.452 14.252 -0.5625 -0.3589 0.6970 - 910POPE C21471565 6.902 4.458 14.237 -0.3570 -0.4548 -0.0736 - 910POPE H14R71566 6.823 4.447 14.159 0.2163 -1.4150 -0.5149 - 910POPE H14S71567 6.919 4.567 14.246 2.4655 -0.7713 -1.6407 - 910POPE C21571568 6.833 4.405 14.363 -0.4192 -0.7479 -0.2280 - 910POPE H15R71569 6.791 4.304 14.346 0.8079 -1.5419 1.5384 - 910POPE H15S71570 6.739 4.461 14.383 -0.7682 -1.5442 0.3509 - 910POPE C21671571 6.917 4.396 14.490 -0.0718 -0.0421 -0.4096 - 910POPE H16R71572 7.005 4.335 14.464 -0.3168 -0.4832 -0.2008 - 910POPE H16S71573 6.962 4.494 14.518 -0.7997 0.0496 0.4509 - 910POPE C21771574 6.854 4.320 14.607 -0.0088 0.5256 0.0156 - 910POPE H17R71575 6.826 4.217 14.574 0.8341 -0.0782 1.1990 - 910POPE H17S71576 6.929 4.298 14.685 0.7230 1.0077 -0.5647 - 910POPE C21871577 6.724 4.374 14.666 -0.4136 0.0328 -0.4225 - 910POPE H18R71578 6.675 4.304 14.737 -1.0261 -0.2178 -1.1022 - 910POPE H18S71579 6.744 4.469 14.720 -0.9071 -0.9370 1.4983 - 910POPE H18T71580 6.648 4.386 14.586 0.1768 0.3781 -0.9247 - 910POPE C3371581 6.046 4.693 13.867 -0.4735 -0.0423 -0.1370 - 910POPE H3X71582 6.091 4.795 13.860 -1.1766 0.2429 -0.5591 - 910POPE H3Y71583 6.129 4.619 13.863 -0.7656 -0.3046 -1.4225 - 910POPE C3471584 5.960 4.677 13.992 -0.0768 -0.6418 0.0506 - 910POPE H4X71585 6.026 4.693 14.080 0.7141 -0.9784 -0.4805 - 910POPE H4Y71586 5.926 4.571 13.990 -4.3970 0.7827 -4.1181 - 910POPE C3571587 5.832 4.760 13.995 0.1251 -0.3398 0.4897 - 910POPE H5X71588 5.747 4.704 13.950 -0.6994 0.5056 0.9905 - 910POPE H5Y71589 5.842 4.845 13.924 1.5415 0.0434 1.1504 - 910POPE C3671590 5.790 4.816 14.131 0.3276 0.1189 0.3641 - 910POPE H6X71591 5.698 4.873 14.104 0.6570 0.2063 -0.5701 - 910POPE H6Y71592 5.857 4.895 14.170 1.6366 -0.5794 -0.4899 - 910POPE C3771593 5.754 4.722 14.246 -0.5002 0.4108 0.3500 - 910POPE H7X71594 5.676 4.650 14.214 0.2786 0.0905 -0.8339 - 910POPE H7Y71595 5.712 4.783 14.329 -0.0162 -1.7211 2.1709 - 910POPE C3871596 5.877 4.646 14.297 -0.4139 0.1239 -0.2949 - 910POPE H8X71597 5.926 4.575 14.226 -1.5480 -0.8932 -0.0692 - 910POPE H8Y71598 5.951 4.724 14.322 -0.4222 -0.0139 0.1374 - 910POPE C3971599 5.852 4.572 14.428 -0.3188 0.1947 -0.2347 - 910POPE H9X71600 5.938 4.510 14.461 -0.5730 0.9114 1.8285 - 910POPE H9Y71601 5.761 4.511 14.413 0.0615 -0.2629 -0.6794 - 910POPE C31071602 5.825 4.666 14.546 -0.0104 0.5516 -0.4452 - 910POPE H10X71603 5.920 4.718 14.572 -0.8439 1.8674 -0.0453 - 910POPE H10Y71604 5.745 4.737 14.516 -0.1954 0.3967 -0.3189 - 910POPE C31171605 5.799 4.595 14.679 -0.0762 0.4859 -0.4952 - 910POPE H11X71606 5.855 4.499 14.675 -2.4025 -0.8877 -0.0990 - 910POPE H11Y71607 5.691 4.572 14.674 0.0890 -0.7461 1.6424 - 910POPE C31271608 5.815 4.667 14.813 -0.1837 -0.2314 -0.0960 - 910POPE H12X71609 5.923 4.663 14.838 -0.0245 2.3125 -0.3373 - 910POPE H12Y71610 5.768 4.768 14.819 2.0024 0.8928 -1.6728 - 910POPE C31371611 5.749 4.585 14.923 0.0253 -0.3136 -0.0340 - 910POPE H13X71612 5.638 4.594 14.919 0.1096 0.6902 -0.1942 - 910POPE H13Y71613 5.775 4.479 14.905 -0.4785 -0.3832 -0.3739 - 910POPE C31471614 5.798 4.621 15.064 -0.1651 0.0791 -0.0622 - 910POPE H14X71615 5.908 4.641 15.062 -0.0542 -0.6850 -4.7430 - 910POPE H14Y71616 5.745 4.715 15.091 -0.9518 -0.3043 -0.2776 - 910POPE C31571617 5.772 4.510 15.165 0.0244 -0.7805 -0.9436 - 910POPE H15X71618 5.824 4.536 15.260 -1.6428 -1.8861 0.2742 - 910POPE H15Y71619 5.811 4.414 15.124 1.1152 0.0206 -1.7687 - 910POPE C31671620 5.625 4.481 15.195 0.0960 -0.5601 -0.3823 - 910POPE H16X71621 5.583 4.558 15.263 1.3155 0.4779 -0.7864 - 910POPE H16Y71622 5.611 4.380 15.240 -0.0167 -0.3119 0.1383 - 910POPE H16Z71623 5.567 4.470 15.101 1.6904 0.7646 -1.5239 - 911POPE N71624 9.590 11.368 13.972 0.3727 -0.3089 -0.0126 - 911POPE HN171625 9.544 11.421 14.048 -0.8458 0.0044 -0.9669 - 911POPE HN271626 9.628 11.284 14.020 0.0594 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911POPE HS71643 9.927 11.696 14.251 -2.7471 -0.0495 0.8739 - 911POPE O2171644 9.842 11.818 14.395 -0.3776 0.5761 0.3406 - 911POPE C2171645 9.755 11.723 14.430 -0.4291 0.5466 0.1340 - 911POPE O2271646 9.724 11.629 14.359 -0.3111 0.5030 0.1441 - 911POPE C2271647 9.735 11.738 14.580 -0.0698 0.8036 0.1551 - 911POPE H2R71648 9.821 11.691 14.632 0.2947 0.3214 -0.8916 - 911POPE H2S71649 9.738 11.849 14.589 -3.0233 0.8993 0.1500 - 911POPE C371650 10.030 11.887 14.259 0.3045 -0.2538 -0.6057 - 911POPE HX71651 10.020 11.997 14.248 -1.9655 -0.5328 -1.3333 - 911POPE HY71652 10.089 11.850 14.173 0.8386 0.9117 -0.7288 - 911POPE O3171653 10.103 11.853 14.378 -0.4562 0.0312 -0.0589 - 911POPE C3171654 10.099 11.936 14.482 0.0085 0.4075 -0.3421 - 911POPE O3271655 10.045 12.046 14.487 -0.1227 0.3484 -0.5067 - 911POPE C3271656 10.180 11.875 14.595 0.0253 0.6480 -0.2214 - 911POPE H2X71657 10.275 11.836 14.552 1.1309 1.0748 1.8357 - 911POPE H2Y71658 10.124 11.787 14.632 -0.0919 0.7393 -0.1816 - 911POPE 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11.386 14.865 -3.3337 1.4537 -1.6307 - 911POPE H8S71676 9.272 11.485 14.962 -0.7382 -1.0165 -1.7393 - 911POPE C2971677 9.424 11.384 15.080 -0.3493 0.2380 -0.0513 - 911POPE H9171678 9.527 11.346 15.070 0.0783 0.9915 1.4004 - 911POPE C21071679 9.348 11.347 15.185 -0.2071 0.1888 0.0370 - 911POPE H10171680 9.413 11.312 15.267 -1.0775 -0.7780 0.3076 - 911POPE C21171681 9.201 11.350 15.215 -0.3324 -0.2782 -0.5638 - 911POPE H11R71682 9.161 11.248 15.233 -0.1329 0.2021 2.6946 - 911POPE H11S71683 9.158 11.391 15.121 -0.2382 -0.7097 -0.7967 - 911POPE C21271684 9.173 11.444 15.333 0.8202 -0.1704 -0.3784 - 911POPE H12R71685 9.236 11.535 15.320 -1.0652 0.9870 -1.3695 - 911POPE H12S71686 9.069 11.481 15.337 1.7393 2.3966 0.0484 - 911POPE C21371687 9.204 11.376 15.467 -0.7776 0.1409 0.1372 - 911POPE H13R71688 9.139 11.291 15.499 0.4243 -1.1564 -0.8755 - 911POPE H13S71689 9.299 11.321 15.452 -1.6119 -1.3719 0.4143 - 911POPE C21471690 9.216 11.479 15.580 -0.3360 -0.0097 0.2446 - 911POPE H14R71691 9.311 11.536 15.575 -0.6835 0.4689 -1.0364 - 911POPE H14S71692 9.227 11.427 15.677 -0.9023 -1.7510 -0.6132 - 911POPE C21571693 9.109 11.587 15.599 0.1548 0.5984 -0.5546 - 911POPE H15R71694 9.007 11.545 15.586 0.2166 0.1345 0.4187 - 911POPE H15S71695 9.123 11.671 15.527 1.9327 -1.0961 -2.2057 - 911POPE C21671696 9.126 11.640 15.742 0.3238 -0.4907 -0.1657 - 911POPE H16R71697 9.096 11.560 15.813 -0.0245 -2.3174 -2.3257 - 911POPE H16S71698 9.233 11.669 15.753 0.7119 -0.5475 -3.6298 - 911POPE C21771699 9.042 11.765 15.766 0.0264 -0.7753 0.2442 - 911POPE H17R71700 9.072 11.848 15.699 -0.7545 -0.1390 0.6766 - 911POPE H17S71701 8.935 11.751 15.739 0.1557 0.8586 -1.1560 - 911POPE C21871702 9.059 11.812 15.911 0.5693 -0.4190 0.0578 - 911POPE H18R71703 9.063 11.724 15.979 1.1189 0.6864 1.4481 - 911POPE H18S71704 8.985 11.878 15.961 1.0606 -2.0299 2.9504 - 911POPE H18T71705 9.161 11.852 15.930 0.5041 -0.1566 -0.1184 - 911POPE C3371706 10.204 11.966 14.716 0.4103 -0.3785 0.4788 - 911POPE H3X71707 10.278 11.920 14.784 -0.0327 2.0953 2.6495 - 911POPE H3Y71708 10.251 12.065 14.697 -0.4068 0.0235 0.5149 - 911POPE C3471709 10.072 11.967 14.794 0.1687 -0.0687 0.0685 - 911POPE H4X71710 9.991 12.019 14.738 2.2329 1.7196 -1.2388 - 911POPE H4Y71711 10.042 11.863 14.818 -0.5379 0.1482 0.1107 - 911POPE C3571712 10.081 12.049 14.922 0.5337 -0.4271 0.2822 - 911POPE H5X71713 10.101 12.157 14.906 -0.4679 -0.3793 -0.6118 - 911POPE H5Y71714 10.171 12.014 14.979 0.0755 -1.6351 0.2440 - 911POPE C3671715 9.956 12.029 15.008 0.1967 0.2361 -0.0466 - 911POPE H6X71716 9.916 11.925 15.004 0.3478 0.2040 -0.6126 - 911POPE H6Y71717 9.995 12.053 15.109 -1.1328 -0.7495 0.6915 - 911POPE C3771718 9.833 12.115 14.979 0.4607 0.5651 -0.2409 - 911POPE H7X71719 9.772 12.057 14.907 -1.9641 1.6261 0.9361 - 911POPE H7Y71720 9.861 12.210 14.930 0.7250 0.2258 -0.7450 - 911POPE C3871721 9.752 12.144 15.106 0.5618 -0.1985 -0.0068 - 911POPE H8X71722 9.650 12.182 15.083 0.1276 -0.0835 2.1196 - 911POPE H8Y71723 9.734 12.059 15.174 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912POPE H10X71853 9.471 15.275 16.345 -0.2832 0.1403 -2.6562 - 912POPE H10Y71854 9.496 15.112 16.419 -0.0693 1.2927 0.7548 - 912POPE C31171855 9.663 15.223 16.317 0.3688 -0.0807 0.3381 - 912POPE H11X71856 9.737 15.140 16.310 -0.6491 -0.9414 -0.1930 - 912POPE H11Y71857 9.662 15.282 16.223 -1.1519 -0.7463 -0.0553 - 912POPE C31271858 9.712 15.325 16.420 0.0247 0.0253 0.3989 - 912POPE H12X71859 9.820 15.338 16.400 0.3962 -2.2309 0.9559 - 912POPE H12Y71860 9.662 15.424 16.407 0.0201 0.2222 1.8958 - 912POPE C31371861 9.683 15.283 16.564 0.1473 0.3544 0.5326 - 912POPE H13X71862 9.739 15.191 16.593 -1.3080 -0.7292 -0.0744 - 912POPE H13Y71863 9.577 15.252 16.556 1.1457 -3.1850 0.4720 - 912POPE C31471864 9.720 15.395 16.662 0.6060 0.6455 0.0335 - 912POPE H14X71865 9.831 15.389 16.654 0.3800 -2.3089 -1.1670 - 912POPE H14Y71866 9.705 15.500 16.630 0.5645 -0.0469 -2.3103 - 912POPE C31571867 9.687 15.365 16.808 -0.0363 0.1603 -0.2249 - 912POPE H15X71868 9.577 15.373 16.812 0.2221 1.6103 4.3036 - 912POPE H15Y71869 9.729 15.267 16.839 2.0658 0.7513 -1.1604 - 912POPE C31671870 9.750 15.475 16.894 -0.2243 -0.0247 0.1573 - 912POPE H16X71871 9.711 15.458 16.997 0.7831 -1.8238 0.2327 - 912POPE H16Y71872 9.727 15.579 16.864 -0.9245 -0.5612 -1.2096 - 912POPE H16Z71873 9.859 15.455 16.904 0.0995 -0.1879 -3.7287 - 913POPE N71874 10.185 2.380 14.905 -0.9118 0.5331 -0.7215 - 913POPE HN171875 10.256 2.453 14.886 -0.0912 -0.2685 -0.7716 - 913POPE HN271876 10.188 2.361 15.007 -0.4402 -1.1280 -1.0388 - 913POPE HN371877 10.096 2.427 14.879 -0.7416 1.5900 0.6511 - 913POPE C1271878 10.214 2.250 14.833 -0.0167 0.0704 0.4835 - 913POPE H12A71879 10.187 2.262 14.726 -1.9908 1.9016 1.1722 - 913POPE H12B71880 10.141 2.177 14.875 -0.4844 0.1162 -0.2422 - 913POPE C1171881 10.355 2.195 14.856 -0.0229 -0.1534 -0.0105 - 913POPE H11A71882 10.362 2.177 14.965 1.6849 0.4633 -0.0227 - 913POPE H11B71883 10.431 2.274 14.841 -0.2267 0.1294 0.4803 - 913POPE P71884 10.371 1.931 14.831 -0.1860 0.2753 0.0182 - 913POPE O1371885 10.509 1.888 14.799 -0.0957 0.1800 0.5205 - 913POPE O1471886 10.268 1.844 14.768 -0.3605 0.0951 0.5519 - 913POPE O1171887 10.340 1.942 14.987 0.0527 0.0254 0.0773 - 913POPE O1271888 10.365 2.080 14.772 -0.1402 0.1166 -0.3976 - 913POPE C171889 10.449 1.929 15.080 -0.1735 0.3153 0.3959 - 913POPE HA71890 10.519 1.846 15.057 -1.0979 -0.6888 1.2006 - 913POPE HB71891 10.510 2.022 15.083 0.5466 -0.1767 0.6623 - 913POPE C271892 10.389 1.899 15.218 -0.0073 -0.9684 0.1921 - 913POPE HS71893 10.471 1.853 15.276 -0.2433 -0.0715 1.2557 - 913POPE O2171894 10.284 1.802 15.218 -0.3806 -0.5692 -0.2254 - 913POPE C2171895 10.278 1.719 15.323 -0.0809 -0.1445 0.1325 - 913POPE O2271896 10.353 1.719 15.419 -0.1891 -0.8029 0.2163 - 913POPE C2271897 10.172 1.617 15.286 -0.0120 -0.2188 0.1421 - 913POPE H2R71898 10.209 1.548 15.207 -0.6470 0.5762 -0.8592 - 913POPE H2S71899 10.083 1.665 15.240 1.6216 0.7589 -2.0093 - 913POPE C371900 10.347 2.034 15.280 -0.1113 -0.9213 0.0200 - 913POPE HX71901 10.428 2.104 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2.5188 - 913POPE C2671918 10.021 1.684 15.746 -0.0295 -0.1901 0.1924 - 913POPE H6R71919 9.976 1.780 15.713 -1.0648 -0.7063 0.0977 - 913POPE H6S71920 9.937 1.613 15.756 0.9036 -1.7057 -2.6267 - 913POPE C2771921 10.087 1.695 15.883 0.6039 0.3908 -0.1584 - 913POPE H7R71922 10.125 1.599 15.923 -0.4690 0.2189 0.4393 - 913POPE H7S71923 10.180 1.755 15.867 0.1981 1.0744 0.0396 - 913POPE C2871924 10.001 1.768 15.987 0.2046 -0.4115 0.0791 - 913POPE H8R71925 9.961 1.863 15.946 -1.2859 -0.8056 0.6080 - 913POPE H8S71926 10.068 1.799 16.071 0.5505 -0.9956 0.0293 - 913POPE C2971927 9.884 1.684 16.029 -0.5607 0.7864 0.3417 - 913POPE H9171928 9.808 1.663 15.952 1.1605 -1.9499 -0.6065 - 913POPE C21071929 9.883 1.624 16.149 -0.3458 0.5555 0.2251 - 913POPE H10171930 9.796 1.564 16.179 0.2496 -0.0603 0.7423 - 913POPE C21171931 9.982 1.648 16.260 0.3775 -0.2956 -0.2308 - 913POPE H11R71932 10.078 1.631 16.207 0.0588 -1.1892 -0.5230 - 913POPE H11S71933 9.960 1.753 16.285 0.3103 -0.9042 2.2338 - 913POPE C21271934 9.981 1.566 16.389 -1.2058 -0.1726 -0.1637 - 913POPE H12R71935 10.063 1.599 16.457 -1.5002 0.3782 -0.0698 - 913POPE H12S71936 9.889 1.596 16.444 -0.6688 0.1460 0.5685 - 913POPE C21371937 9.963 1.416 16.366 0.2118 -0.3416 -0.1784 - 913POPE H13R71938 9.954 1.359 16.461 -2.3957 -1.1898 -0.9161 - 913POPE H13S71939 9.870 1.387 16.311 0.7033 1.5989 -2.0373 - 913POPE C21471940 10.082 1.350 16.297 0.2458 0.2448 -0.6666 - 913POPE H14R71941 10.102 1.398 16.199 -1.2927 0.0211 -1.0810 - 913POPE H14S71942 10.178 1.349 16.353 -0.0937 -1.3980 -0.1103 - 913POPE C21571943 10.059 1.202 16.266 -0.0973 0.1152 0.1872 - 913POPE H15R71944 9.973 1.190 16.197 -1.3052 5.4860 0.7471 - 913POPE H15S71945 10.028 1.159 16.364 0.5414 0.1841 0.4150 - 913POPE C21671946 10.183 1.126 16.217 -0.1819 -0.0011 0.1413 - 913POPE H16R71947 10.268 1.127 16.288 0.2853 0.7915 -0.4427 - 913POPE H16S71948 10.215 1.159 16.116 1.8785 -0.9542 0.4699 - 913POPE C21771949 10.147 0.979 16.195 0.2265 -0.0918 0.0681 - 913POPE H17R71950 10.101 0.979 16.094 0.4778 -0.6005 -0.0471 - 913POPE H17S71951 10.067 0.950 16.267 -0.1264 -0.1812 -0.3672 - 913POPE C21871952 10.261 0.880 16.220 0.3477 0.1525 0.4969 - 913POPE H18R71953 10.355 0.910 16.170 1.5393 0.5401 2.9380 - 913POPE H18S71954 10.286 0.883 16.328 -0.7612 0.1427 0.7693 - 913POPE H18T71955 10.236 0.774 16.201 1.8292 -0.2054 0.5643 - 913POPE C3371956 10.513 1.940 15.725 0.3636 0.1488 0.1587 - 913POPE H3X71957 10.570 1.879 15.652 -0.9740 -0.1423 -0.6407 - 913POPE H3Y71958 10.571 2.029 15.760 0.5447 0.1546 -0.1586 - 913POPE C3471959 10.485 1.847 15.843 -0.0484 0.1858 0.1024 - 913POPE H4X71960 10.399 1.781 15.819 -2.1963 2.3919 1.6212 - 913POPE H4Y71961 10.572 1.782 15.868 2.1843 3.0524 -0.1252 - 913POPE C3571962 10.444 1.924 15.969 -0.5436 -0.2502 0.2004 - 913POPE H5X71963 10.361 1.994 15.944 -0.8637 -0.0905 1.7091 - 913POPE H5Y71964 10.401 1.851 16.040 0.4676 -1.3065 -0.2507 - 913POPE C3671965 10.553 2.001 16.043 0.1574 -0.7199 -0.3372 - 913POPE H6X71966 10.582 2.087 15.978 0.4842 0.2802 1.1109 - 913POPE H6Y71967 10.639 1.930 16.046 -0.2824 -1.2048 0.8745 - 913POPE C3771968 10.522 2.046 16.187 -0.4456 -0.0080 -0.6765 - 913POPE H7X71969 10.612 2.093 16.232 -1.5970 -0.5058 2.0998 - 913POPE H7Y71970 10.435 2.114 16.190 -0.1877 0.2799 0.0429 - 913POPE C3871971 10.511 1.920 16.273 0.2678 0.4244 0.0395 - 913POPE H8X71972 10.604 1.861 16.259 0.8071 0.6176 2.6619 - 913POPE H8Y71973 10.420 1.865 16.240 0.2860 -0.3171 1.2039 - 913POPE C3971974 10.489 1.938 16.424 0.1147 -0.6177 0.1467 - 913POPE H9X71975 10.456 1.839 16.461 -0.4703 -1.0971 -1.6383 - 913POPE H9Y71976 10.587 1.956 16.472 -0.6167 -1.2693 1.8792 - 913POPE C31071977 10.376 2.032 16.465 0.2006 -0.6479 0.4342 - 913POPE H10X71978 10.284 1.997 16.412 0.5113 0.4148 -0.8118 - 913POPE H10Y71979 10.403 2.128 16.414 -0.6811 -2.2908 -3.1963 - 913POPE C31171980 10.363 2.047 16.616 0.3246 0.0787 0.3844 - 913POPE H11X71981 10.456 2.101 16.643 -1.4015 2.7909 0.8959 - 913POPE H11Y71982 10.364 1.944 16.658 3.2203 -0.0804 -0.0926 - 913POPE C31271983 10.233 2.107 16.671 0.3329 -0.1122 0.5947 - 913POPE H12X71984 10.183 2.167 16.592 0.8721 0.1957 0.5074 - 913POPE H12Y71985 10.156 2.032 16.699 0.0854 -0.1482 -0.1684 - 913POPE C31371986 10.258 2.199 16.791 0.0464 0.1797 0.4413 - 913POPE H13X71987 10.316 2.283 16.746 -1.3911 1.2583 0.6083 - 913POPE H13Y71988 10.162 2.235 16.832 -0.6706 -0.1323 -0.9889 - 913POPE C31471989 10.337 2.134 16.905 0.5142 0.1082 0.0908 - 913POPE H14X71990 10.438 2.115 16.864 0.3403 -0.7025 0.0237 - 913POPE H14Y71991 10.296 2.034 16.932 0.8076 -0.4348 -1.4629 - 913POPE C31571992 10.367 2.226 17.023 -0.0812 0.4572 -0.0429 - 913POPE H15X71993 10.279 2.218 17.091 0.0533 -0.1795 0.0520 - 913POPE H15Y71994 10.383 2.331 16.989 0.0973 0.9581 1.5756 - 913POPE C31671995 10.491 2.185 17.102 0.2035 0.4146 -0.4995 - 913POPE H16X71996 10.519 2.263 17.176 2.8137 -1.0289 0.0381 - 913POPE H16Y71997 10.468 2.086 17.147 1.0605 0.3803 -0.1392 - 913POPE H16Z71998 10.573 2.167 17.030 0.9427 1.0394 0.1742 - 914POPE N71999 8.971 2.670 14.140 0.0270 -0.0166 -0.1062 - 914POPE HN172000 9.025 2.746 14.094 -0.6445 -0.0132 -0.8799 - 914POPE HN272001 9.036 2.607 14.192 0.8736 1.4106 0.5868 - 914POPE HN372002 8.921 2.718 14.217 -3.4060 -0.3058 -2.1535 - 914POPE C1272003 8.875 2.602 14.045 0.0414 0.0227 -0.1485 - 914POPE H12A72004 8.804 2.546 14.109 -0.7778 1.9244 0.6176 - 914POPE H12B72005 8.935 2.525 13.993 0.0423 -1.0971 1.5109 - 914POPE C1172006 8.801 2.699 13.953 0.3460 -0.1892 -0.6214 - 914POPE H11A72007 8.871 2.761 13.893 0.0666 0.6658 -0.0606 - 914POPE H11B72008 8.745 2.770 14.018 0.2663 -1.3603 0.5957 - 914POPE P72009 8.583 2.564 13.883 -0.1578 -0.3953 -0.1947 - 914POPE O1372010 8.517 2.558 13.750 0.2141 0.4739 -0.4234 - 914POPE O1472011 8.608 2.438 13.956 0.4013 -0.1778 -0.0119 - 914POPE O1172012 8.501 2.660 13.981 -0.0202 -0.0113 -0.4571 - 914POPE O1272013 8.721 2.638 13.851 -0.3182 -0.0728 -0.1743 - 914POPE C172014 8.467 2.788 13.927 0.3830 0.3771 0.2039 - 914POPE HA72015 8.557 2.853 13.923 0.0883 0.5881 -2.9306 - 914POPE HB72016 8.424 2.787 13.824 -2.3277 -0.3676 1.3385 - 914POPE C272017 8.362 2.857 14.015 0.2195 0.0116 0.2801 - 914POPE HS72018 8.409 2.876 14.113 0.1669 2.3130 -0.1425 - 914POPE O2172019 8.237 2.787 14.014 -0.0543 0.4940 0.5078 - 914POPE C2172020 8.219 2.712 14.123 -0.0912 0.0792 0.2146 - 914POPE O2272021 8.304 2.694 14.208 -0.1172 0.0505 0.2339 - 914POPE C2272022 8.073 2.670 14.127 0.0444 -0.3419 1.0122 - 914POPE H2R72023 8.022 2.730 14.048 0.6310 -1.1100 0.0503 - 914POPE H2S72024 8.072 2.559 14.112 0.1884 -0.3400 0.9978 - 914POPE C372025 8.329 2.998 13.962 0.4058 0.3153 0.9645 - 914POPE HX72026 8.268 2.989 13.869 0.7221 -0.1270 0.7961 - 914POPE HY72027 8.423 3.050 13.934 -0.0678 0.7180 0.1328 - 914POPE O3172028 8.253 3.079 14.052 -0.3322 0.0349 0.5944 - 914POPE C3172029 8.317 3.158 14.138 0.5687 0.1391 -0.1609 - 914POPE O3272030 8.439 3.158 14.148 0.5884 -0.1726 -0.5019 - 914POPE C3272031 8.218 3.253 14.204 0.2940 -0.1636 -0.1215 - 914POPE H2X72032 8.253 3.278 14.306 -0.1671 -2.3209 0.5637 - 914POPE H2Y72033 8.118 3.204 14.205 0.4583 -0.5435 -1.9067 - 914POPE C2372034 8.000 2.702 14.257 -0.4207 0.4200 0.5693 - 914POPE H3R72035 8.044 2.653 14.347 0.6043 -1.0662 -0.7497 - 914POPE H3S72036 7.896 2.666 14.239 -0.1920 -1.2210 2.4492 - 914POPE C2472037 7.982 2.850 14.292 -0.1516 0.6438 -0.2596 - 914POPE H4R72038 7.963 2.910 14.201 3.5169 0.2574 -1.3072 - 914POPE H4S72039 7.892 2.864 14.356 0.3901 -0.0601 0.6596 - 914POPE C2572040 8.100 2.911 14.368 -0.3716 0.1751 0.4633 - 914POPE H5R72041 8.191 2.905 14.305 0.0634 1.2890 0.9804 - 914POPE H5S72042 8.075 3.019 14.377 1.3655 0.6469 -0.3810 - 914POPE C2672043 8.132 2.842 14.501 0.0020 0.8360 0.7241 - 914POPE H6R72044 8.151 2.734 14.481 2.6359 1.6922 -1.3332 - 914POPE H6S72045 8.046 2.854 14.571 -0.9353 -2.5743 0.1968 - 914POPE C2772046 8.251 2.901 14.577 0.6593 -0.1584 0.4609 - 914POPE H7R72047 8.267 2.835 14.664 1.5443 1.0117 1.1820 - 914POPE H7S72048 8.334 2.890 14.504 1.4806 3.1271 0.8837 - 914POPE C2872049 8.246 3.049 14.614 0.4769 -0.1000 0.1962 - 914POPE H8R72050 8.247 3.107 14.519 0.1491 0.6098 0.6228 - 914POPE H8S72051 8.339 3.076 14.668 -0.5072 0.4893 1.5753 - 914POPE C2972052 8.114 3.088 14.675 0.2349 -0.2585 -0.2200 - 914POPE H9172053 8.033 3.111 14.604 -1.6466 1.1290 2.3452 - 914POPE C21072054 8.102 3.093 14.808 -0.2232 0.4979 -0.2871 - 914POPE H10172055 8.188 3.074 14.875 -1.4553 -0.1844 1.0939 - 914POPE C21172056 7.981 3.141 14.883 -0.1331 0.0338 0.1741 - 914POPE H11R72057 7.898 3.174 14.817 0.4252 0.7638 -0.1712 - 914POPE H11S72058 8.001 3.232 14.943 3.3240 -0.6910 0.1237 - 914POPE C21272059 7.926 3.043 14.986 0.1314 0.0610 0.3367 - 914POPE H12R72060 8.005 3.014 15.059 0.2882 -0.3736 -0.0036 - 914POPE H12S72061 7.897 2.949 14.935 -0.0322 0.4416 -0.2609 - 914POPE C21372062 7.805 3.096 15.062 0.5074 0.7484 0.4555 - 914POPE H13R72063 7.723 3.128 14.994 -0.0619 2.0416 1.7100 - 914POPE H13S72064 7.755 3.007 15.105 -1.2980 1.7067 0.3739 - 914POPE C21472065 7.821 3.194 15.179 0.1815 0.4229 0.7711 - 914POPE H14R72066 7.842 3.293 15.134 -2.8872 1.1736 0.9577 - 914POPE H14S72067 7.906 3.161 15.244 0.2599 -0.8928 0.0089 - 914POPE C21572068 7.690 3.205 15.257 -0.4138 0.1371 -0.1791 - 914POPE H15R72069 7.604 3.224 15.190 -1.0111 -2.2585 -0.1004 - 914POPE H15S72070 7.664 3.108 15.305 -4.2215 0.9985 -0.4922 - 914POPE C21672071 7.662 3.321 15.352 0.1782 0.0604 0.0911 - 914POPE H16R72072 7.568 3.305 15.409 0.3061 -1.6695 -0.1927 - 914POPE H16S72073 7.737 3.319 15.434 -0.1699 -0.1152 0.4017 - 914POPE C21772074 7.651 3.454 15.277 0.5801 0.2914 0.4424 - 914POPE H17R72075 7.571 3.440 15.201 1.9437 0.7215 -1.0721 - 914POPE H17S72076 7.741 3.470 15.214 0.4347 1.3476 0.5090 - 914POPE C21872077 7.618 3.575 15.365 0.8196 0.4105 0.3719 - 914POPE H18R72078 7.530 3.559 15.430 -0.5824 1.3429 -1.2818 - 914POPE H18S72079 7.705 3.585 15.432 -0.1425 0.8115 1.5533 - 914POPE H18T72080 7.606 3.670 15.309 4.4115 0.8633 0.3793 - 914POPE C3372081 8.203 3.388 14.134 -0.0203 -0.1244 0.0213 - 914POPE H3X72082 8.300 3.441 14.137 0.2671 -0.6870 0.5192 - 914POPE H3Y72083 8.179 3.364 14.029 -0.9172 0.0344 0.1989 - 914POPE C3472084 8.088 3.468 14.196 0.1900 0.0137 0.2404 - 914POPE H4X72085 8.002 3.399 14.187 0.0524 0.3351 -0.8704 - 914POPE H4Y72086 8.112 3.491 14.302 0.6052 -1.4185 0.4489 - 914POPE C3572087 8.067 3.604 14.129 0.0665 -0.0966 0.0483 - 914POPE H5X72088 8.067 3.585 14.020 -1.2273 -0.6503 0.1452 - 914POPE H5Y72089 8.146 3.677 14.159 1.3221 -0.7860 -1.5864 - 914POPE C3672090 7.928 3.660 14.164 0.3682 0.4587 0.3637 - 914POPE H6X72091 7.858 3.581 14.128 1.6081 -0.0211 -1.0175 - 914POPE H6Y72092 7.904 3.752 14.106 -1.1357 0.7406 1.4433 - 914POPE C3772093 7.903 3.699 14.309 -0.0419 -0.0078 0.4276 - 914POPE H7X72094 7.966 3.786 14.340 0.4365 0.1430 -0.9713 - 914POPE H7Y72095 7.929 3.611 14.372 -0.5098 0.2583 1.0016 - 914POPE C3872096 7.751 3.711 14.322 -0.0430 0.4392 -0.0611 - 914POPE H8X72097 7.697 3.631 14.267 -0.3239 -0.6966 1.8910 - 914POPE H8Y72098 7.727 3.807 14.270 0.1673 0.5552 0.0549 - 914POPE C3972099 7.704 3.717 14.467 0.1019 0.2992 -0.0031 - 914POPE H9X72100 7.725 3.623 14.522 0.0076 -0.0550 -0.5822 - 914POPE H9Y72101 7.775 3.782 14.523 -1.2694 0.1077 1.9729 - 914POPE C31072102 7.557 3.754 14.487 0.0304 -0.2507 0.4884 - 914POPE H10X72103 7.485 3.670 14.476 -0.8991 0.4929 0.9011 - 914POPE H10Y72104 7.529 3.828 14.410 -0.7715 0.2261 1.2260 - 914POPE C31172105 7.538 3.812 14.628 -0.1275 0.4513 0.1716 - 914POPE H11X72106 7.573 3.740 14.704 1.6431 -1.3273 -2.2796 - 914POPE H11Y72107 7.430 3.824 14.649 -0.4397 -0.2876 -0.9296 - 914POPE C31272108 7.612 3.945 14.647 0.1688 0.2919 0.1147 - 914POPE H12X72109 7.722 3.930 14.656 0.2754 1.0360 0.0666 - 914POPE H12Y72110 7.597 4.008 14.557 -0.2502 -0.2603 -0.2076 - 914POPE C31372111 7.569 4.015 14.776 -0.3122 -0.3428 0.2962 - 914POPE H13X72112 7.634 4.105 14.785 -0.7919 -0.0067 0.4143 - 914POPE H13Y72113 7.468 4.059 14.761 -0.3188 -0.9907 -1.6060 - 914POPE C31472114 7.579 3.933 14.904 -0.2776 -0.5138 0.1880 - 914POPE H14X72115 7.491 3.866 14.909 -2.4481 2.2504 -1.0548 - 914POPE H14Y72116 7.672 3.872 14.902 -0.9019 -1.4345 -0.5202 - 914POPE C31572117 7.587 4.011 15.036 0.3207 -0.1140 -0.0825 - 914POPE H15X72118 7.678 4.074 15.037 -0.0044 0.3907 -1.5673 - 914POPE H15Y72119 7.497 4.076 15.026 1.6453 1.6531 -0.4592 - 914POPE C31672120 7.581 3.932 15.166 0.0934 0.2178 0.1042 - 914POPE H16X72121 7.560 4.003 15.249 -1.3930 -0.0295 -0.0647 - 914POPE H16Y72122 7.511 3.846 15.172 0.0688 0.0535 -2.7434 - 914POPE H16Z72123 7.679 3.884 15.188 -1.2076 -3.0513 -1.1470 - 915POPE N72124 7.685 10.480 13.648 -0.2095 0.5139 -0.5063 - 915POPE HN172125 7.690 10.494 13.545 -2.2369 0.3266 -0.6379 - 915POPE HN272126 7.771 10.526 13.683 -1.4839 1.7947 0.9255 - 915POPE HN372127 7.696 10.380 13.676 0.6775 1.2060 1.6165 - 915POPE C1272128 7.562 10.541 13.710 -0.3030 -0.5991 0.3972 - 915POPE H12A72129 7.566 10.524 13.820 0.4243 -1.2927 0.2632 - 915POPE H12B72130 7.570 10.650 13.686 -1.3648 0.0801 3.0220 - 915POPE C1172131 7.425 10.503 13.653 -0.1433 -0.1450 -0.2711 - 915POPE H11A72132 7.425 10.481 13.544 0.6196 -0.8251 -0.1368 - 915POPE H11B72133 7.353 10.585 13.670 0.1556 0.2133 -0.7619 - 915POPE P72134 7.265 10.340 13.809 0.4395 -0.0575 0.2648 - 915POPE O1372135 7.138 10.401 13.764 0.1995 -0.7121 0.0638 - 915POPE O1472136 7.261 10.194 13.828 -0.8956 -0.0823 -0.2538 - 915POPE O1172137 7.302 10.400 13.953 -0.3160 -0.0365 0.4567 - 915POPE O1272138 7.385 10.378 13.710 0.0751 -0.2067 -0.2336 - 915POPE C172139 7.292 10.542 13.954 0.3419 0.0115 -0.0950 - 915POPE HA72140 7.358 10.586 13.876 -0.2215 -0.3776 -0.7874 - 915POPE HB72141 7.188 10.576 13.935 0.8866 1.6682 -0.1375 - 915POPE C272142 7.323 10.604 14.091 0.0301 -0.0424 0.0127 - 915POPE HS72143 7.432 10.606 14.114 -0.0308 -1.2712 0.4279 - 915POPE O2172144 7.259 10.528 14.195 -0.1664 -0.2609 -0.2728 - 915POPE C2172145 7.126 10.522 14.197 -0.1841 0.2096 -0.0151 - 915POPE O2272146 7.056 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917POPE C31472489 1.912 4.284 13.954 -0.0478 -0.6549 -0.6650 - 917POPE H14X72490 1.884 4.389 13.932 -2.2171 -1.1792 -0.4111 - 917POPE H14Y72491 1.919 4.218 13.865 1.6822 1.0373 -1.7918 - 917POPE C31572492 2.051 4.279 14.018 -0.2843 0.2207 -0.0677 - 917POPE H15X72493 2.075 4.177 14.055 0.1451 0.2261 -0.3448 - 917POPE H15Y72494 2.129 4.316 13.948 -1.3988 0.1970 -1.3225 - 917POPE C31672495 2.065 4.368 14.142 -0.1449 0.3361 -0.1720 - 917POPE H16X72496 2.017 4.314 14.226 0.2584 -0.5235 -0.4931 - 917POPE H16Y72497 2.167 4.398 14.173 -0.6702 1.5135 0.4182 - 917POPE H16Z72498 2.012 4.465 14.129 -0.8518 -0.0585 -0.2505 - 918POPE N72499 11.231 14.773 14.879 -0.2229 -0.0104 -0.4933 - 918POPE HN172500 11.249 14.707 14.800 -0.0945 1.5967 -1.8019 - 918POPE HN272501 11.170 14.726 14.949 1.2788 1.3884 1.7403 - 918POPE HN372502 11.179 14.852 14.837 -1.6321 0.5457 2.2758 - 918POPE C1272503 11.355 14.841 14.932 -0.3605 -0.1779 0.0387 - 918POPE H12A72504 11.317 14.922 14.998 -0.6503 -1.7619 1.8244 - 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H12Y73860 9.874 14.041 16.330 -1.2874 -2.0953 -0.0439 - 928POPE C31373861 9.866 14.237 16.431 -0.1921 -0.2183 -0.5171 - 928POPE H13X73862 9.971 14.248 16.396 0.3888 0.3629 1.4080 - 928POPE H13Y73863 9.818 14.337 16.419 0.9697 0.3375 -0.6525 - 928POPE C31473864 9.862 14.202 16.579 0.4375 -0.0443 -0.4605 - 928POPE H14X73865 9.770 14.250 16.621 0.4190 -0.5210 0.0391 - 928POPE H14Y73866 9.862 14.092 16.595 2.5250 0.1444 0.8927 - 928POPE C31573867 9.981 14.250 16.663 -0.3251 0.0613 0.5807 - 928POPE H15X73868 10.000 14.354 16.629 1.8980 -0.9787 -1.3949 - 928POPE H15Y73869 9.937 14.255 16.765 -0.5709 2.7453 0.3464 - 928POPE C31673870 10.105 14.160 16.662 -0.2213 0.2027 -0.2846 - 928POPE H16X73871 10.110 14.098 16.754 -1.8913 1.4942 0.6908 - 928POPE H16Y73872 10.099 14.105 16.566 1.8502 0.5603 -0.6271 - 928POPE H16Z73873 10.198 14.221 16.664 -1.9010 2.8805 -2.3159 - 929POPE N73874 1.437 0.206 13.715 0.2084 0.4401 0.1624 - 929POPE HN173875 1.404 0.143 13.639 1.2769 2.0879 -1.6933 - 929POPE 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C2373909 1.751 0.541 14.207 -0.3024 0.1495 -0.3145 - 929POPE H3R73910 1.646 0.559 14.177 -0.4487 -1.4369 -0.7621 - 929POPE H3S73911 1.746 0.434 14.236 1.9266 -0.2023 -1.2408 - 929POPE C2473912 1.780 0.622 14.333 -0.4437 -0.3377 0.0358 - 929POPE H4R73913 1.736 0.723 14.332 -0.4987 -0.3835 -1.8936 - 929POPE H4S73914 1.890 0.632 14.345 -0.5149 1.2789 -0.6618 - 929POPE C2573915 1.721 0.569 14.464 -0.7450 0.1465 0.0863 - 929POPE H5R73916 1.610 0.572 14.459 -0.6822 0.1048 -1.4596 - 929POPE H5S73917 1.740 0.461 14.481 -1.0499 -0.2407 -2.0546 - 929POPE C2673918 1.774 0.646 14.585 -1.1400 0.4800 0.0554 - 929POPE H6R73919 1.716 0.736 14.613 -2.2662 -0.6959 1.4982 - 929POPE H6S73920 1.874 0.687 14.559 -1.0396 0.4166 0.3353 - 929POPE C2773921 1.786 0.558 14.709 0.0574 0.4194 -0.0942 - 929POPE H7R73922 1.865 0.482 14.688 -0.4136 0.4275 -1.8949 - 929POPE H7S73923 1.689 0.503 14.718 1.1098 -1.2783 0.8289 - 929POPE C2873924 1.828 0.630 14.837 0.1674 -0.4551 0.3674 - 929POPE H8R73925 1.788 0.733 14.849 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929POPE H14S73942 1.657 0.651 15.354 -0.0479 -0.7067 0.1113 - 929POPE C21573943 1.711 0.823 15.474 -0.3260 0.7432 0.3030 - 929POPE H15R73944 1.802 0.863 15.524 -0.9001 1.6634 0.6033 - 929POPE H15S73945 1.695 0.875 15.377 0.2372 0.2283 -0.0750 - 929POPE C21673946 1.606 0.836 15.583 -0.2335 -0.5229 0.5404 - 929POPE H16R73947 1.538 0.921 15.562 1.0751 0.5124 0.5419 - 929POPE H16S73948 1.537 0.749 15.573 -0.9416 -0.0792 1.4857 - 929POPE C21773949 1.654 0.832 15.728 0.2758 -0.3182 0.3686 - 929POPE H17R73950 1.748 0.772 15.731 1.5653 1.6341 -0.4178 - 929POPE H17S73951 1.573 0.783 15.786 1.4449 -0.5746 1.8248 - 929POPE C21873952 1.667 0.969 15.795 -0.4121 -0.3530 0.5786 - 929POPE H18R73953 1.565 1.013 15.785 -1.1408 -2.4532 -1.4025 - 929POPE H18S73954 1.730 1.044 15.742 -2.0403 0.7015 0.1368 - 929POPE H18T73955 1.701 0.971 15.901 0.5784 -3.7784 0.3374 - 929POPE C3373956 1.789 0.117 14.335 0.2672 -0.2477 -0.0010 - 929POPE H3X73957 1.859 0.032 14.350 1.2599 0.2797 -1.6264 - 929POPE H3Y73958 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1.4878 - 949POPE H16S76448 14.613 0.018 16.099 0.4142 -0.0069 -0.0525 - 949POPE C21776449 14.580 0.068 16.298 0.5023 0.7448 -0.3226 - 949POPE H17R76450 14.610 0.152 16.364 -2.2688 -0.5684 2.5969 - 949POPE H17S76451 14.472 0.048 16.284 0.5624 -2.9934 4.7003 - 949POPE C21876452 14.638 -0.056 16.365 -0.7185 0.4324 0.1427 - 949POPE H18R76453 14.749 -0.058 16.358 -0.6873 0.0284 0.7943 - 949POPE H18S76454 14.612 -0.145 16.304 -1.2417 -1.0651 2.5523 - 949POPE H18T76455 14.616 -0.070 16.473 -1.7006 0.1132 -0.1034 - 949POPE C3376456 14.922 -0.076 15.374 0.2858 0.2120 0.0101 - 949POPE H3X76457 15.033 -0.083 15.379 0.3510 0.5303 -1.2026 - 949POPE H3Y76458 14.901 -0.011 15.462 -0.0973 1.8913 -1.3066 - 949POPE C3476459 14.858 -0.213 15.397 0.3691 0.1126 -0.3393 - 949POPE H4X76460 14.872 -0.269 15.302 -1.4915 1.1989 -1.2614 - 949POPE H4Y76461 14.750 -0.194 15.413 0.4315 -0.5995 0.9700 - 949POPE C3576462 14.920 -0.302 15.506 0.0991 0.0580 -0.2278 - 949POPE H5X76463 15.030 -0.291 15.509 0.2885 -1.4073 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1079CDL2 CD1897353 5.659 12.226 15.811 0.3511 0.2528 0.1048 - 1079CDL2 H18X97354 5.632 12.234 15.703 0.8795 -1.3015 -0.1461 - 1079CDL2 H18Y97355 5.730 12.309 15.830 3.6617 -2.9510 1.6511 - 1079CDL2 H18Z97356 5.566 12.235 15.871 0.3059 -0.4787 0.1327 - 1080CDL2 C397357 0.081 4.909 17.818 0.3613 -0.3152 0.4862 - 1080CDL2 HG3197358 0.004 4.988 17.804 -0.2551 -1.1912 -1.0567 - 1080CDL2 HG3297359 0.082 4.892 17.928 1.3297 -1.1196 0.3459 - 1080CDL2 P397360 0.254 5.016 17.634 -0.1323 0.0567 0.2680 - 1080CDL2 OP3397361 0.340 4.923 17.557 -0.2968 0.1335 -0.0150 - 1080CDL2 OP3497362 0.301 5.155 17.656 -0.1958 0.1412 -0.1451 - 1080CDL2 OP3197363 0.210 4.953 17.774 0.1311 0.3700 0.4879 - 1080CDL2 OP3297364 0.122 5.032 17.546 -0.1176 0.1683 0.2607 - 1080CDL2 C3197365 0.096 5.134 17.448 -0.4614 -0.0398 0.1382 - 1080CDL2 H31J97366 0.182 5.201 17.428 0.8019 -1.6745 0.0271 - 1080CDL2 H31K97367 0.016 5.204 17.479 -0.8628 -0.8175 0.9005 - 1080CDL2 C297368 0.033 4.783 17.745 0.0667 -0.0380 0.2069 - 1080CDL2 HG2297369 0.022 4.808 17.637 0.9461 -0.3113 0.0440 - 1080CDL2 OG1297370 0.124 4.676 17.764 -0.1289 -0.2177 0.1072 - 1080CDL2 HO1297371 0.165 4.692 17.849 -0.8234 0.3880 0.3392 - 1080CDL2 C197372 -0.102 4.725 17.790 -0.1294 0.3982 0.1811 - 1080CDL2 HG1197373 -0.101 4.726 17.902 -1.4020 -0.9010 0.2118 - 1080CDL2 HG1297374 -0.109 4.620 17.754 1.5130 -0.1883 1.5350 - 1080CDL2 P197375 -0.360 4.763 17.722 0.0105 -0.0748 -0.1231 - 1080CDL2 OP1397376 -0.401 4.650 17.808 -0.7199 0.1450 -0.1647 - 1080CDL2 OP1497377 -0.447 4.882 17.735 0.1430 0.0165 -0.0418 - 1080CDL2 OP1197378 -0.209 4.809 17.749 -0.1953 0.3559 0.2485 - 1080CDL2 OP1297379 -0.352 4.717 17.569 -0.2306 0.1931 -0.2114 - 1080CDL2 C1197380 -0.469 4.668 17.502 -0.5250 -0.2058 0.6001 - 1080CDL2 H11J97381 -0.537 4.612 17.569 -0.6861 0.1368 0.7282 - 1080CDL2 H11K97382 -0.442 4.595 17.422 -1.0085 0.9699 -0.6278 - 1080CDL2 C1297383 -0.550 4.782 17.439 -0.0814 -0.0936 0.2306 - 1080CDL2 H12J97384 -0.571 4.848 17.526 -2.3097 0.3581 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0.1801 - 1080CDL2 H32J97401 -0.019 4.999 17.324 -0.2983 -0.4504 2.0730 - 1080CDL2 O3297402 0.030 5.178 17.222 -0.0704 -0.0702 -0.5078 - 1080CDL2 CC197403 -0.049 5.141 17.122 -0.5610 -0.0366 -0.1386 - 1080CDL2 OC197404 -0.125 5.046 17.116 -0.3399 -0.1849 -0.5296 - 1080CDL2 CC297405 -0.031 5.243 17.010 0.2892 -0.1489 -0.1124 - 1080CDL2 H2R97406 0.075 5.246 16.979 -0.4361 0.6508 -2.5307 - 1080CDL2 H2S97407 -0.053 5.342 17.056 1.2756 -0.9000 1.9564 - 1080CDL2 C3397408 0.182 4.997 17.245 -0.8531 -0.4575 1.3799 - 1080CDL2 H33J97409 0.231 4.925 17.314 2.9670 1.4278 0.6551 - 1080CDL2 H33K97410 0.260 5.069 17.211 -2.1030 -0.6993 -2.0743 - 1080CDL2 O3397411 0.129 4.934 17.128 -0.1835 0.4267 0.6030 - 1080CDL2 CD197412 0.153 4.802 17.121 1.0205 0.6930 -0.4407 - 1080CDL2 OD197413 0.215 4.729 17.196 -0.6308 -0.6672 -0.3896 - 1080CDL2 CD297414 0.085 4.754 16.994 0.1342 0.3711 0.1340 - 1080CDL2 H2X97415 0.099 4.644 16.986 -1.4180 0.2473 -0.9656 - 1080CDL2 H2Y97416 -0.025 4.769 16.989 0.2566 1.5997 1.2200 - 1080CDL2 CA397417 -0.982 4.821 17.233 0.4221 -0.4867 -0.1326 - 1080CDL2 H3A97418 -1.066 4.844 17.302 0.6817 -0.7456 0.2702 - 1080CDL2 H3B97419 -0.931 4.915 17.201 0.4189 -0.1945 0.7282 - 1080CDL2 CA497420 -1.041 4.740 17.117 -0.0606 -0.4268 0.0560 - 1080CDL2 H4A97421 -0.961 4.700 17.050 -0.2140 -1.5446 0.5453 - 1080CDL2 H4B97422 -1.110 4.813 17.069 -0.4489 -0.3949 0.6790 - 1080CDL2 CA597423 -1.124 4.620 17.160 -0.7092 0.0727 0.2103 - 1080CDL2 H5A97424 -1.205 4.650 17.230 -1.7961 0.3718 -1.1666 - 1080CDL2 H5B97425 -1.077 4.538 17.218 -0.7664 0.6604 1.0957 - 1080CDL2 CA697426 -1.194 4.562 17.037 -0.1962 -0.3724 0.1300 - 1080CDL2 H6A97427 -1.278 4.503 17.079 0.4626 -0.1319 1.7897 - 1080CDL2 H6B97428 -1.251 4.637 16.979 -1.4130 -1.4280 -0.0471 - 1080CDL2 CA797429 -1.105 4.468 16.955 0.5689 0.4454 0.0328 - 1080CDL2 H7A97430 -1.025 4.535 16.917 0.2880 0.4787 -0.5098 - 1080CDL2 H7B97431 -1.055 4.397 17.023 -0.6604 1.1769 1.7200 - 1080CDL2 CA897432 -1.184 4.407 16.839 0.0890 0.5196 0.2939 - 1080CDL2 H8A97433 -1.259 4.483 16.809 -0.1820 1.4690 3.3625 - 1080CDL2 H8B97434 -1.242 4.323 16.883 0.6101 -0.6188 -1.1934 - 1080CDL2 CA997435 -1.100 4.354 16.727 -0.0293 0.0243 0.4300 - 1080CDL2 H9A97436 -1.039 4.433 16.680 -0.3074 0.4385 0.7809 - 1080CDL2 CA1097437 -1.091 4.226 16.689 -0.4329 0.1365 -0.0370 - 1080CDL2 H10A97438 -1.023 4.205 16.605 -0.6430 -0.8794 0.0332 - 1080CDL2 CA1197439 -1.150 4.100 16.747 0.1863 0.0633 0.4521 - 1080CDL2 H11A97440 -1.102 4.082 16.845 -1.4147 1.4058 1.4796 - 1080CDL2 H11B97441 -1.256 4.128 16.763 0.0594 0.3060 -0.7760 - 1080CDL2 CA1297442 -1.148 3.990 16.641 0.2219 0.2939 0.2034 - 1080CDL2 H12A97443 -1.230 4.007 16.568 -0.6892 -1.6207 0.7944 - 1080CDL2 H12B97444 -1.051 3.985 16.587 1.0850 1.4775 1.6326 - 1080CDL2 CA1397445 -1.176 3.859 16.715 0.3499 0.0425 -0.1773 - 1080CDL2 H13A97446 -1.125 3.858 16.813 1.8831 0.1325 -0.9738 - 1080CDL2 H13B97447 -1.284 3.860 16.742 0.0906 0.7176 -1.2258 - 1080CDL2 CA1497448 -1.158 3.744 16.616 -0.3165 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0.2649 -0.2743 -0.1278 - 1090CDL2 H3R99992 8.263 3.556 17.523 0.5094 1.2810 0.5727 - 1090CDL2 H3S99993 8.168 3.693 17.470 2.7382 -0.4680 -0.0961 - 1090CDL2 CC499994 8.119 3.517 17.365 0.2016 0.0529 -0.2822 - 1090CDL2 H4R99995 8.206 3.509 17.297 0.8312 0.1539 0.5160 - 1090CDL2 H4S99996 8.088 3.413 17.388 -0.5466 0.2806 -0.2564 - 1090CDL2 CC599997 7.999 3.580 17.292 -0.0798 0.0088 0.1426 - 1090CDL2 H5R99998 8.003 3.690 17.275 -1.0893 0.0914 0.4406 - 1090CDL2 H5S99999 7.912 3.567 17.360 -1.1482 -4.2901 -2.0280 - 1090CDL2 CC6 0 7.968 3.517 17.157 -0.3535 -0.0425 0.2344 - 1090CDL2 H6R 1 7.990 3.409 17.173 0.3651 0.2872 1.4936 - 1090CDL2 H6S 2 8.024 3.557 17.070 -4.0324 3.9684 -0.3025 - 1090CDL2 CC7 3 7.820 3.521 17.119 -0.4628 -0.1258 0.6391 - 1090CDL2 H7R 4 7.755 3.482 17.201 -1.6007 2.0628 0.7761 - 1090CDL2 H7S 5 7.794 3.629 17.118 0.6153 0.1207 -0.1367 - 1090CDL2 CC8 6 7.794 3.446 16.988 0.3185 0.3468 0.2145 - 1090CDL2 H8R 7 7.782 3.338 17.014 2.2900 -0.2013 -1.1740 - 1090CDL2 H8S 8 7.886 3.450 16.926 -1.4056 2.8206 -2.2036 - 1090CDL2 CC9 9 7.670 3.505 16.928 -0.0112 -0.3069 0.2298 - 1090CDL2 H9R 10 7.605 3.548 17.005 0.2480 0.3535 0.0909 - 1090CDL2 CC10 11 7.655 3.522 16.796 0.9225 0.9284 0.2826 - 1090CDL2 H10R 12 7.556 3.553 16.759 1.2956 1.1133 -0.5771 - 1090CDL2 CC11 13 7.751 3.470 16.692 -0.1724 0.6763 -0.6186 - 1090CDL2 H11R 14 7.851 3.515 16.709 0.0801 0.1112 -0.6313 - 1090CDL2 H11S 15 7.767 3.362 16.711 0.1078 0.9939 0.9603 - 1090CDL2 CC12 16 7.697 3.484 16.550 -0.4757 0.7461 -0.4876 - 1090CDL2 H12R 17 7.687 3.593 16.532 1.1540 0.9593 -0.0442 - 1090CDL2 H12S 18 7.597 3.438 16.534 0.2689 -1.2470 0.5609 - 1090CDL2 CC13 19 7.784 3.424 16.439 -0.1998 0.3154 -0.0451 - 1090CDL2 H13R 20 7.883 3.397 16.482 -0.9409 -0.6702 1.0803 - 1090CDL2 H13S 21 7.741 3.322 16.423 -0.6676 0.6821 -1.0834 - 1090CDL2 CC14 22 7.794 3.512 16.315 -0.2517 0.6207 0.1638 - 1090CDL2 H14R 23 7.827 3.464 16.220 2.3424 2.9295 -0.0887 - 1090CDL2 H14S 24 7.687 3.533 16.294 -1.1118 -2.8727 0.9750 - 1090CDL2 CC15 25 7.872 3.642 16.331 0.7707 0.0244 0.0081 - 1090CDL2 H15R 26 7.849 3.696 16.425 0.0935 0.6541 -0.5126 - 1090CDL2 H15S 27 7.979 3.616 16.345 1.3481 1.2182 -2.0510 - 1090CDL2 CC16 28 7.844 3.733 16.212 -0.0691 0.2676 0.3985 - 1090CDL2 H16R 29 7.827 3.669 16.123 -2.0541 1.2195 0.0725 - 1090CDL2 H16S 30 7.751 3.791 16.229 -1.0751 -1.4259 0.6402 - 1090CDL2 CC17 31 7.957 3.835 16.195 -0.1264 0.3170 0.3348 - 1090CDL2 H17R 32 8.062 3.800 16.182 -0.1083 0.7864 -0.7876 - 1090CDL2 H17S 33 7.962 3.899 16.286 1.2099 0.5534 0.0897 - 1090CDL2 CC18 34 7.932 3.922 16.072 -0.3042 0.1592 0.2463 - 1090CDL2 H18R 35 7.822 3.925 16.057 -0.3565 -2.6181 0.0509 - 1090CDL2 H18S 36 7.992 3.886 15.986 -1.0149 -0.1161 -0.1267 - 1090CDL2 H18T 37 7.975 4.022 16.098 -2.1786 0.8995 0.4856 - 1090CDL2 CD3 38 8.186 4.049 17.410 -0.2926 0.3837 0.3013 - 1090CDL2 H3X 39 8.296 4.037 17.421 -0.1345 -0.3439 -1.8738 - 1090CDL2 H3Y 40 8.142 3.952 17.378 -0.2589 0.2450 0.6522 - 1090CDL2 CD4 41 8.148 4.153 17.304 -0.2217 0.0379 -0.0817 - 1090CDL2 H4X 42 8.194 4.253 17.322 0.5135 -0.1610 -0.8653 - 1090CDL2 H4Y 43 8.043 4.183 17.328 0.0573 -0.4709 1.8296 - 1090CDL2 CD5 44 8.165 4.095 17.164 0.5473 0.2113 -0.0454 - 1090CDL2 H5X 45 8.115 4.157 17.086 1.5859 0.4793 -0.5040 - 1090CDL2 H5Y 46 8.124 3.993 17.149 -1.0125 1.1104 -1.9015 - 1090CDL2 CD6 47 8.311 4.084 17.121 0.5030 0.1108 -0.1844 - 1090CDL2 H6X 48 8.346 4.190 17.129 0.4124 -0.0249 1.9518 - 1090CDL2 H6Y 49 8.377 4.030 17.192 -1.2358 1.4753 2.4746 - 1090CDL2 CD7 50 8.336 4.047 16.975 0.0469 -0.1904 -0.1956 - 1090CDL2 H7X 51 8.391 4.128 16.923 -1.9459 1.2028 -0.1360 - 1090CDL2 H7Y 52 8.239 4.050 16.919 0.3187 0.0724 -0.6522 - 1090CDL2 CD8 53 8.408 3.915 16.946 0.7357 0.2543 -0.4861 - 1090CDL2 H8X 54 8.430 3.906 16.837 -0.3246 0.4630 -0.7087 - 1090CDL2 H8Y 55 8.501 3.913 17.007 -1.2621 0.5325 2.5926 - 1090CDL2 CD9 56 8.316 3.808 16.998 0.3114 0.8481 -0.0115 - 1090CDL2 H9X 57 8.209 3.830 16.997 0.7316 3.0160 2.4325 - 1090CDL2 CD10 58 8.362 3.695 17.052 0.0049 0.6058 -0.2520 - 1090CDL2 H10X 59 8.283 3.626 17.086 0.7972 -0.5639 -0.7766 - 1090CDL2 CD11 60 8.501 3.647 17.082 -0.3281 -0.4622 -0.4186 - 1090CDL2 H11X 61 8.494 3.586 17.175 2.2650 -0.7213 -0.3772 - 1090CDL2 H11Y 62 8.569 3.728 17.117 1.1409 -1.8606 -0.0116 - 1090CDL2 CD12 63 8.558 3.561 16.969 0.1363 -1.1687 0.3555 - 1090CDL2 H12X 64 8.493 3.473 16.953 0.2060 -1.0355 -0.6888 - 1090CDL2 H12Y 65 8.551 3.609 16.869 2.4448 1.3851 1.4074 - 1090CDL2 CD13 66 8.701 3.507 16.976 0.4004 -0.4798 0.4411 - 1090CDL2 H13X 67 8.716 3.438 17.062 1.5893 -1.1159 -0.2694 - 1090CDL2 H13Y 68 8.762 3.596 17.002 0.2487 0.1225 -1.2457 - 1090CDL2 CD14 69 8.750 3.459 16.839 0.0602 -0.5383 0.3184 - 1090CDL2 H14X 70 8.742 3.552 16.778 1.0875 -0.5816 0.1166 - 1090CDL2 H14Y 71 8.678 3.386 16.797 0.8102 -0.9582 -0.2253 - 1090CDL2 CD15 72 8.894 3.411 16.818 0.1624 -0.0943 -0.0011 - 1090CDL2 H15X 73 8.965 3.493 16.843 1.4096 -0.7955 -1.2505 - 1090CDL2 H15Y 74 8.906 3.386 16.711 -2.9041 0.3475 -0.4444 - 1090CDL2 CD16 75 8.931 3.292 16.906 -0.2799 -0.3416 -0.1390 - 1090CDL2 H16X 76 8.857 3.212 16.884 -0.6621 -0.1999 0.6208 - 1090CDL2 H16Y 77 8.918 3.313 17.014 -0.4644 0.1097 -0.2515 - 1090CDL2 CD17 78 9.069 3.238 16.866 -0.2554 -0.1432 -0.3103 - 1090CDL2 H17X 79 9.149 3.298 16.913 0.4128 -1.9644 0.8656 - 1090CDL2 H17Y 80 9.084 3.250 16.756 3.0819 0.9188 0.2599 - 1090CDL2 CD18 81 9.083 3.088 16.892 0.0362 0.1053 0.9553 - 1090CDL2 H18X 82 9.114 3.059 16.994 0.8743 0.5120 0.8290 - 1090CDL2 H18Y 83 9.164 3.040 16.833 -0.0973 1.2748 -0.1618 - 1090CDL2 H18Z 84 8.995 3.026 16.863 -0.1949 0.3066 1.2467 - 1091CDL2 C3 85 10.024 2.093 19.291 -0.3002 -0.6159 0.1956 - 1091CDL2 HG31 86 10.133 2.103 19.273 -0.0389 -1.6072 1.2194 - 1091CDL2 HG32 87 9.992 2.131 19.391 0.3009 0.2245 0.0722 - 1091CDL2 P3 88 10.011 2.307 19.158 -0.0807 -0.0174 0.2511 - 1091CDL2 OP33 89 10.040 2.380 19.284 -0.4114 -0.2461 0.4613 - 1091CDL2 OP34 90 9.904 2.367 19.075 -0.1367 0.1874 0.4635 - 1091CDL2 OP31 91 9.954 2.160 19.186 0.4433 -0.2873 -0.0889 - 1091CDL2 OP32 92 10.146 2.288 19.075 -0.4403 0.2507 -0.3896 - 1091CDL2 C31 93 10.164 2.192 18.970 -0.0821 0.0219 -0.1244 - 1091CDL2 H31J 94 10.099 2.103 18.985 0.5887 -0.3931 0.3328 - 1091CDL2 H31K 95 10.268 2.155 18.961 0.1591 0.5710 0.3940 - 1091CDL2 C2 96 10.005 1.941 19.296 0.0713 -0.6564 0.4337 - 1091CDL2 HG22 97 9.897 1.923 19.318 0.5440 -2.1365 1.5638 - 1091CDL2 OG12 98 10.091 1.899 19.401 -0.0287 -0.1838 0.6947 - 1091CDL2 HO12 99 10.125 1.812 19.381 1.8548 0.5368 0.7582 - 1091CDL2 C1 100 10.053 1.877 19.164 0.0225 0.1932 0.0010 - 1091CDL2 HG11 101 10.160 1.902 19.148 -0.1609 -0.1820 -1.8466 - 1091CDL2 HG12 102 9.999 1.919 19.076 -1.3624 0.6396 1.0646 - 1091CDL2 P1 103 10.143 1.641 19.204 0.1563 -0.1140 0.2456 - 1091CDL2 OP13 104 10.198 1.658 19.340 -0.0919 0.0896 0.3101 - 1091CDL2 OP14 105 10.088 1.506 19.175 -0.0982 0.1844 -0.6767 - 1091CDL2 OP11 106 10.020 1.739 19.176 0.3633 0.1253 0.1665 - 1091CDL2 OP12 107 10.251 1.694 19.098 0.0582 0.0329 0.2084 - 1091CDL2 C11 108 10.232 1.663 18.960 -0.0415 -0.0016 0.2406 - 1091CDL2 H11J 109 10.259 1.557 18.942 1.4778 0.2428 1.0243 - 1091CDL2 H11K 110 10.125 1.676 18.934 -0.1320 -1.6110 -0.2124 - 1091CDL2 C12 111 10.320 1.757 18.875 -0.3463 0.1911 0.1199 - 1091CDL2 H12J 112 10.255 1.840 18.839 -1.1231 0.1019 1.3033 - 1091CDL2 O12 113 10.375 1.663 18.783 -0.2747 0.4409 -0.0876 - 1091CDL2 CA1 114 10.310 1.665 18.666 -0.1726 0.1359 -0.1549 - 1091CDL2 OA1 115 10.211 1.733 18.643 -0.0950 0.4302 0.3634 - 1091CDL2 CA2 116 10.371 1.572 18.563 0.2849 -0.0076 0.2631 - 1091CDL2 H2A 117 10.296 1.493 18.541 -1.0079 0.9451 1.2113 - 1091CDL2 H2B 118 10.452 1.513 18.610 1.6428 -0.2871 -2.3845 - 1091CDL2 C13 119 10.429 1.822 18.962 -0.1057 -0.1889 0.1195 - 1091CDL2 H13J 120 10.395 1.873 19.054 -3.0230 0.1869 -1.1731 - 1091CDL2 H13K 121 10.488 1.742 19.012 -0.1323 -0.3882 -0.1733 - 1091CDL2 O13 122 10.522 1.898 18.883 -0.4642 0.0705 -0.0536 - 1091CDL2 CB1 123 10.547 2.026 18.908 -0.5069 0.0612 0.0198 - 1091CDL2 OB1 124 10.506 2.092 19.003 0.6501 0.6555 0.1149 - 1091CDL2 CB2 125 10.638 2.083 18.800 -0.1600 -0.2429 0.1631 - 1091CDL2 H2D 126 10.718 2.008 18.786 0.6176 0.3712 1.2874 - 1091CDL2 H2E 127 10.691 2.174 18.837 -0.2050 -0.2297 0.1811 - 1091CDL2 C32 128 10.123 2.252 18.834 0.0962 0.0009 -0.1839 - 1091CDL2 H32J 129 10.014 2.269 18.840 0.1551 0.2858 0.1973 - 1091CDL2 O32 130 10.160 2.155 18.736 -0.0331 -0.1262 -0.0998 - 1091CDL2 CC1 131 10.073 2.146 18.635 0.2678 0.2992 -0.4227 - 1091CDL2 OC1 132 9.961 2.195 18.629 0.0011 -0.2565 -0.0401 - 1091CDL2 CC2 133 10.142 2.077 18.518 -0.1072 -1.0881 0.1753 - 1091CDL2 H2R 134 10.189 1.980 18.545 -0.0018 -0.6896 1.4442 - 1091CDL2 H2S 135 10.226 2.143 18.487 1.2313 -0.7013 4.4990 - 1091CDL2 C33 136 10.192 2.388 18.814 -0.0451 0.1551 0.4046 - 1091CDL2 H33J 137 10.144 2.463 18.880 0.1214 -0.4431 1.2093 - 1091CDL2 H33K 138 10.303 2.382 18.819 -0.2451 -1.9688 2.2377 - 1091CDL2 O33 139 10.169 2.432 18.680 -0.3947 -0.1462 0.3573 - 1091CDL2 CD1 140 10.079 2.524 18.647 -0.2427 -0.1087 0.0641 - 1091CDL2 OD1 141 10.005 2.587 18.720 -0.3241 0.1450 -0.2362 - 1091CDL2 CD2 142 10.092 2.556 18.498 0.1186 0.1871 0.1580 - 1091CDL2 H2X 143 9.993 2.601 18.477 -0.4010 -0.1275 1.8784 - 1091CDL2 H2Y 144 10.167 2.633 18.472 -1.0677 1.1105 -0.5176 - 1091CDL2 CA3 145 10.414 1.649 18.437 -0.6246 -0.0387 -0.0855 - 1091CDL2 H3A 146 10.465 1.743 18.468 0.4422 0.4728 -3.3816 - 1091CDL2 H3B 147 10.325 1.691 18.386 0.3371 1.2460 -0.6911 - 1091CDL2 CA4 148 10.491 1.564 18.337 0.2983 0.0999 0.5299 - 1091CDL2 H4A 149 10.571 1.509 18.391 -1.7244 -2.7971 0.5606 - 1091CDL2 H4B 150 10.428 1.495 18.277 0.8047 1.0904 -1.1645 - 1091CDL2 CA5 151 10.571 1.657 18.245 0.0668 -0.1969 0.0023 - 1091CDL2 H5A 152 10.502 1.740 18.218 0.4148 0.0397 -0.1529 - 1091CDL2 H5B 153 10.649 1.704 18.310 0.1066 0.2288 -0.3528 - 1091CDL2 CA6 154 10.627 1.592 18.119 0.1017 0.0773 -0.1163 - 1091CDL2 H6A 155 10.544 1.560 18.053 -0.2520 1.6898 -0.4610 - 1091CDL2 H6B 156 10.690 1.668 18.067 2.7108 -2.1147 -0.1908 - 1091CDL2 CA7 157 10.721 1.475 18.147 -0.4201 -0.2303 0.3462 - 1091CDL2 H7A 158 10.797 1.511 18.220 0.5436 0.1027 -0.8182 - 1091CDL2 H7B 159 10.663 1.393 18.194 -0.0254 0.0897 1.3849 - 1091CDL2 CA8 160 10.803 1.420 18.030 -0.3670 0.1856 0.1673 - 1091CDL2 H8A 161 10.877 1.344 18.062 1.0419 1.1606 -0.7143 - 1091CDL2 H8B 162 10.861 1.509 17.997 1.0415 0.1283 2.4948 - 1091CDL2 CA9 163 10.722 1.366 17.915 -0.0606 -0.7632 0.4052 - 1091CDL2 H9A 164 10.616 1.358 17.945 -0.9848 0.0006 -2.6866 - 1091CDL2 CA10 165 10.765 1.320 17.797 -0.1579 0.4366 -0.0993 - 1091CDL2 H10A 166 10.694 1.290 17.720 0.3419 -2.1343 0.4358 - 1091CDL2 CA11 167 10.908 1.312 17.750 -0.2307 0.3882 -0.3283 - 1091CDL2 H11A 168 10.931 1.221 17.690 -1.1380 0.2120 -0.4167 - 1091CDL2 H11B 169 10.975 1.315 17.839 0.5762 -1.3767 -0.8971 - 1091CDL2 CA12 170 10.954 1.432 17.667 -0.0964 0.2850 -0.4031 - 1091CDL2 H12A 171 10.957 1.532 17.714 0.4536 0.5424 -0.9918 - 1091CDL2 H12B 172 11.059 1.410 17.637 -0.5211 -2.0942 -0.1985 - 1091CDL2 CA13 173 10.881 1.442 17.533 -0.0829 0.6949 -0.3927 - 1091CDL2 H13A 174 10.891 1.351 17.471 2.4231 -0.2513 1.3870 - 1091CDL2 H13B 175 10.775 1.468 17.557 -0.3274 -1.0272 0.3647 - 1091CDL2 CA14 176 10.933 1.565 17.459 0.4581 0.8263 0.2096 - 1091CDL2 H14A 177 10.934 1.653 17.526 -2.3796 -0.7360 2.2948 - 1091CDL2 H14B 178 10.859 1.602 17.384 0.0677 0.1063 0.2369 - 1091CDL2 CA15 179 11.071 1.542 17.396 0.1034 0.0758 -0.2854 - 1091CDL2 H15A 180 11.131 1.471 17.457 1.8994 2.1351 0.3213 - 1091CDL2 H15B 181 11.039 1.495 17.300 2.1343 -2.1635 0.1471 - 1091CDL2 CA16 182 11.147 1.670 17.364 -0.2871 0.4667 0.3409 - 1091CDL2 H16A 183 11.200 1.711 17.453 -1.9756 0.0893 1.5338 - 1091CDL2 H16B 184 11.077 1.755 17.346 -0.2403 -0.0181 -2.2192 - 1091CDL2 CA17 185 11.258 1.651 17.261 -0.0724 0.5775 0.5635 - 1091CDL2 H17A 186 11.322 1.741 17.275 1.1711 -0.4261 1.2487 - 1091CDL2 H17B 187 11.208 1.651 17.161 1.4199 0.9162 -0.1753 - 1091CDL2 CA18 188 11.349 1.529 17.267 -0.2336 0.4008 -0.3079 - 1091CDL2 H18A 189 11.300 1.430 17.270 -3.4601 2.0080 0.1183 - 1091CDL2 H18B 190 11.405 1.544 17.362 0.0267 -0.7307 -0.2754 - 1091CDL2 H18C 191 11.423 1.538 17.185 0.1193 -3.1991 -0.3972 - 1091CDL2 CB3 192 10.567 2.106 18.666 0.0093 -0.0839 0.0867 - 1091CDL2 H3D 193 10.533 2.012 18.617 0.5093 -0.5307 0.6008 - 1091CDL2 H3E 194 10.478 2.167 18.691 -0.2973 -0.5119 0.0384 - 1091CDL2 CB4 195 10.649 2.182 18.562 0.2308 -0.4700 -0.0214 - 1091CDL2 H4D 196 10.693 2.276 18.601 -2.4331 0.8303 -0.1238 - 1091CDL2 H4E 197 10.735 2.119 18.534 0.9735 0.0812 1.0364 - 1091CDL2 CB5 198 10.551 2.214 18.449 0.0009 -0.7962 0.0941 - 1091CDL2 H5D 199 10.480 2.291 18.487 -0.0774 -0.5871 -0.4683 - 1091CDL2 H5E 200 10.494 2.120 18.433 0.2668 -0.1388 -4.8157 - 1091CDL2 CB6 201 10.604 2.260 18.313 -0.5370 0.7720 0.4003 - 1091CDL2 H6D 202 10.699 2.207 18.289 -0.7065 1.2511 -1.3296 - 1091CDL2 H6E 203 10.633 2.367 18.310 2.1771 0.0322 -0.4290 - 1091CDL2 CB7 204 10.490 2.230 18.215 -0.1043 0.3233 0.0370 - 1091CDL2 H7D 205 10.413 2.174 18.271 -0.6398 0.2221 -0.8019 - 1091CDL2 H7E 206 10.443 2.325 18.184 -3.4051 -1.4395 -0.3840 - 1091CDL2 CB8 207 10.527 2.153 18.088 -0.0167 0.0133 0.2567 - 1091CDL2 H8D 208 10.430 2.132 18.038 0.2082 0.0146 -0.1783 - 1091CDL2 H8E 209 10.573 2.054 18.111 0.6599 0.1192 -0.6453 - 1091CDL2 CB9 210 10.612 2.230 17.991 -0.1412 0.1046 0.2126 - 1091CDL2 H9D 211 10.573 2.330 17.968 -1.1159 -0.8299 -2.2221 - 1091CDL2 CB10 212 10.729 2.199 17.935 -0.1849 -0.2018 0.2891 - 1091CDL2 H10D 213 10.782 2.103 17.947 -1.0534 -0.7883 -0.5678 - 1091CDL2 CB11 214 10.800 2.311 17.864 -0.3905 0.0226 0.4352 - 1091CDL2 H11D 215 10.908 2.312 17.893 -0.7018 0.0105 1.5767 - 1091CDL2 H11E 216 10.763 2.412 17.891 0.3219 -0.1335 1.9907 - 1091CDL2 CB12 217 10.786 2.290 17.713 0.0066 -0.3301 0.4409 - 1091CDL2 H12D 218 10.679 2.301 17.687 0.5569 0.4642 -1.5068 - 1091CDL2 H12E 219 10.809 2.184 17.687 3.9110 0.0301 2.3243 - 1091CDL2 CB13 220 10.874 2.384 17.630 -0.0523 -0.3151 0.4117 - 1091CDL2 H13D 221 10.980 2.350 17.629 0.3013 0.6931 2.2689 - 1091CDL2 H13E 222 10.850 2.360 17.524 -0.2294 -1.6478 0.7592 - 1091CDL2 CB14 223 10.861 2.535 17.650 -0.3276 -0.3395 0.4217 - 1091CDL2 H14D 224 10.938 2.583 17.586 -0.4807 0.6745 0.9793 - 1091CDL2 H14E 225 10.884 2.563 17.756 0.4253 -3.5135 1.1159 - 1091CDL2 CB15 226 10.730 2.606 17.614 -0.1999 0.0997 0.7902 - 1091CDL2 H15D 227 10.745 2.715 17.631 0.9867 0.0558 0.0585 - 1091CDL2 H15E 228 10.652 2.580 17.688 -0.2478 0.0374 0.7230 - 1091CDL2 CB16 229 10.668 2.578 17.477 0.8941 0.5603 0.1942 - 1091CDL2 H16D 230 10.576 2.641 17.472 1.0787 0.6908 -1.4220 - 1091CDL2 H16E 231 10.633 2.472 17.479 1.1397 0.4696 -0.4831 - 1091CDL2 CB17 232 10.753 2.597 17.351 0.0511 0.4644 -0.3846 - 1091CDL2 H17D 233 10.763 2.706 17.330 2.2246 0.3533 0.1107 - 1091CDL2 H17E 234 10.859 2.566 17.363 -0.1751 -0.3655 -0.5533 - 1091CDL2 CB18 235 10.694 2.530 17.228 -0.6481 0.5241 -0.0813 - 1091CDL2 H18D 236 10.756 2.525 17.136 -0.8486 0.5104 -0.2217 - 1091CDL2 H18E 237 10.597 2.578 17.203 -1.4321 0.2842 2.4381 - 1091CDL2 H18F 238 10.672 2.423 17.251 1.9614 -0.4195 -1.8491 - 1091CDL2 CC3 239 10.054 2.059 18.395 -0.0857 -0.1503 0.0019 - 1091CDL2 H3R 240 10.022 2.158 18.356 0.3538 0.2229 0.5951 - 1091CDL2 H3S 241 9.959 2.005 18.417 -0.5948 1.0748 0.8051 - 1091CDL2 CC4 242 10.126 1.994 18.277 -0.0164 0.0561 -0.0671 - 1091CDL2 H4R 243 10.226 2.040 18.264 0.2019 -0.4423 -0.1633 - 1091CDL2 H4S 244 10.124 1.884 18.296 -0.8212 -0.1342 -1.2227 - 1091CDL2 CC5 245 10.058 2.016 18.141 -0.1522 -0.1259 -0.0204 - 1091CDL2 H5R 246 9.970 1.949 18.137 -0.5104 0.3091 0.4384 - 1091CDL2 H5S 247 10.016 2.119 18.142 -1.0404 -0.5003 0.3163 - 1091CDL2 CC6 248 10.143 2.000 18.015 -0.5360 -0.0160 -0.3069 - 1091CDL2 H6R 249 10.234 2.063 18.030 0.3617 -0.9431 -1.8022 - 1091CDL2 H6S 250 10.078 2.050 17.941 -2.0137 0.7322 1.5020 - 1091CDL2 CC7 251 10.174 1.855 17.977 0.6046 0.2161 -0.2715 - 1091CDL2 H7R 252 10.243 1.853 17.890 0.6218 0.7079 -0.2876 - 1091CDL2 H7S 253 10.230 1.804 18.058 -1.1957 -0.1386 0.7494 - 1091CDL2 CC8 254 10.042 1.785 17.943 0.2918 0.7754 -0.2173 - 1091CDL2 H8R 255 9.979 1.775 18.034 0.6836 -1.8347 -0.2397 - 1091CDL2 H8S 256 9.988 1.857 17.877 1.4406 1.2375 -0.6533 - 1091CDL2 CC9 257 10.065 1.657 17.868 -0.3294 0.4903 0.0899 - 1091CDL2 H9R 258 10.088 1.569 17.930 -2.9646 0.1928 0.6419 - 1091CDL2 CC10 259 10.066 1.643 17.735 -0.1107 -0.0269 0.1468 - 1091CDL2 H10R 260 10.103 1.548 17.694 -0.9069 0.7708 -2.4001 - 1091CDL2 CC11 261 10.046 1.744 17.625 0.2372 -0.1095 0.0140 - 1091CDL2 H11R 262 10.006 1.840 17.663 1.2704 1.2428 -2.3967 - 1091CDL2 H11S 263 10.146 1.764 17.582 0.4690 -2.5206 -0.6059 - 1091CDL2 CC12 264 9.957 1.688 17.513 0.3242 0.3164 -0.2748 - 1091CDL2 H12R 265 9.863 1.667 17.567 -0.0377 -1.0056 -1.4277 - 1091CDL2 H12S 266 9.939 1.768 17.438 -1.4861 -0.0683 -0.2294 - 1091CDL2 CC13 267 9.993 1.561 17.435 0.0241 -0.1838 0.4172 - 1091CDL2 H13R 268 10.012 1.482 17.511 1.8022 1.3226 1.5463 - 1091CDL2 H13S 269 10.074 1.585 17.363 0.6030 1.4370 1.5874 - 1091CDL2 CC14 270 9.875 1.514 17.350 0.1990 0.8007 -0.3690 - 1091CDL2 H14R 271 9.889 1.414 17.305 -2.2297 0.7307 -0.9830 - 1091CDL2 H14S 272 9.785 1.518 17.415 0.9375 0.1112 0.6944 - 1091CDL2 CC15 273 9.858 1.606 17.228 -0.1764 0.8332 -0.2913 - 1091CDL2 H15R 274 9.837 1.710 17.262 1.6828 0.8768 0.7291 - 1091CDL2 H15S 275 9.957 1.623 17.182 0.7639 -0.6531 1.1449 - 1091CDL2 CC16 276 9.759 1.566 17.118 0.2743 -0.6210 -0.1669 - 1091CDL2 H16R 277 9.662 1.532 17.158 -1.7942 1.0841 -3.7340 - 1091CDL2 H16S 278 9.807 1.491 17.052 0.2352 -0.5087 -0.3221 - 1091CDL2 CC17 279 9.727 1.679 17.020 -0.8474 0.0332 0.9524 - 1091CDL2 H17R 280 9.673 1.760 17.073 -0.8205 1.3613 -1.0432 - 1091CDL2 H17S 281 9.824 1.710 16.976 -2.5629 0.7904 -2.3672 - 1091CDL2 CC18 282 9.635 1.619 16.914 -0.3265 -0.1909 0.6279 - 1091CDL2 H18R 283 9.658 1.682 16.825 -1.7187 1.8423 1.7014 - 1091CDL2 H18S 284 9.528 1.624 16.942 0.0380 -1.0594 2.1900 - 1091CDL2 H18T 285 9.651 1.511 16.891 -0.7935 -0.4166 1.3698 - 1091CDL2 CD3 286 10.109 2.428 18.416 0.3795 0.4500 -0.1999 - 1091CDL2 H3X 287 10.023 2.370 18.455 -0.1621 2.6653 1.9219 - 1091CDL2 H3Y 288 10.203 2.380 18.449 0.2370 -0.2811 -0.8457 - 1091CDL2 CD4 289 10.100 2.446 18.264 -0.4620 0.2665 -0.1821 - 1091CDL2 H4X 290 10.004 2.491 18.231 -0.7352 -0.2188 -0.0243 - 1091CDL2 H4Y 291 10.114 2.343 18.224 2.1370 -0.0138 1.4155 - 1091CDL2 CD5 292 10.213 2.533 18.208 -0.0518 -0.3952 -0.3742 - 1091CDL2 H5X 293 10.310 2.513 18.258 0.3617 -0.3679 -1.1685 - 1091CDL2 H5Y 294 10.198 2.642 18.220 -0.1020 -0.2923 -1.3625 - 1091CDL2 CD6 295 10.252 2.503 18.063 -0.1670 -0.3175 -0.4354 - 1091CDL2 H6X 296 10.261 2.394 18.042 -2.1953 -0.4055 -0.8582 - 1091CDL2 H6Y 297 10.173 2.544 17.997 -1.0372 -2.0101 -0.4427 - 1091CDL2 CD7 298 10.375 2.579 18.011 -0.0163 -0.0218 0.3644 - 1091CDL2 H7X 299 10.476 2.544 18.041 1.1438 0.4825 -2.9037 - 1091CDL2 H7Y 300 10.362 2.679 18.056 2.0714 0.2792 0.2598 - 1091CDL2 CD8 301 10.377 2.575 17.858 -0.1467 -0.1711 0.3587 - 1091CDL2 H8X 302 10.277 2.602 17.817 0.7484 -0.1681 -1.8613 - 1091CDL2 H8Y 303 10.447 2.651 17.817 -0.6387 0.6534 1.0338 - 1091CDL2 CD9 304 10.425 2.445 17.799 0.4392 -0.0147 0.5029 - 1091CDL2 H9X 305 10.534 2.436 17.790 0.4498 1.6818 -1.4614 - 1091CDL2 CD10 306 10.351 2.350 17.740 0.0317 0.5875 0.0247 - 1091CDL2 H10X 307 10.244 2.372 17.728 0.2292 0.8852 -1.1346 - 1091CDL2 CD11 308 10.402 2.229 17.669 0.0741 -0.0554 1.1579 - 1091CDL2 H11X 309 10.469 2.257 17.585 0.6124 1.4126 2.0653 - 1091CDL2 H11Y 310 10.458 2.171 17.746 -0.0740 0.8942 1.9715 - 1091CDL2 CD12 311 10.291 2.137 17.618 -0.0785 0.6088 0.2894 - 1091CDL2 H12X 312 10.220 2.110 17.699 -0.4897 2.2257 0.4643 - 1091CDL2 H12Y 313 10.234 2.194 17.542 -1.2169 0.7755 1.2717 - 1091CDL2 CD13 314 10.348 2.001 17.577 -0.4181 0.5318 0.0462 - 1091CDL2 H13X 315 10.271 1.921 17.580 1.0008 -0.8085 1.4119 - 1091CDL2 H13Y 316 10.425 1.962 17.648 -0.4688 -0.5835 -0.4978 - 1091CDL2 CD14 317 10.398 1.998 17.432 0.2876 0.5837 0.2970 - 1091CDL2 H14X 318 10.466 2.085 17.415 1.1408 -0.1151 0.1087 - 1091CDL2 H14Y 319 10.314 2.024 17.365 0.3400 -1.0221 -0.3757 - 1091CDL2 CD15 320 10.454 1.864 17.385 -0.6207 0.2908 0.0235 - 1091CDL2 H15X 321 10.515 1.879 17.293 -1.1681 1.6780 -0.1125 - 1091CDL2 H15Y 322 10.527 1.834 17.463 0.6726 -0.3221 -1.4140 - 1091CDL2 CD16 323 10.357 1.750 17.356 -0.1918 0.0070 -0.3213 - 1091CDL2 H16X 324 10.288 1.717 17.437 0.4898 -1.5520 -0.3678 - 1091CDL2 H16Y 325 10.295 1.791 17.273 -0.8121 2.0092 1.1105 - 1091CDL2 CD17 326 10.427 1.629 17.295 0.1624 0.3137 -0.5139 - 1091CDL2 H17X 327 10.499 1.583 17.366 0.6550 -0.5785 -1.5832 - 1091CDL2 H17Y 328 10.482 1.662 17.204 -0.6113 0.4088 -0.9415 - 1091CDL2 CD18 329 10.333 1.518 17.250 -0.2556 0.6645 -0.5054 - 1091CDL2 H18X 330 10.392 1.431 17.213 1.8248 1.2188 1.4423 - 1091CDL2 H18Y 331 10.271 1.541 17.161 0.9728 -0.1221 -1.5553 - 1091CDL2 H18Z 332 10.262 1.481 17.328 -2.5744 0.4508 -2.6963 - 1092CDL2 C3 333 4.755 3.282 17.160 -0.4255 0.4457 -0.1127 - 1092CDL2 HG31 334 4.693 3.375 17.156 1.0365 1.3651 -1.2895 - 1092CDL2 HG32 335 4.848 3.295 17.102 -0.0934 0.7418 0.4746 - 1092CDL2 P3 336 4.562 3.193 17.009 0.0732 0.0132 -0.3170 - 1092CDL2 OP33 337 4.497 3.064 16.975 -0.0858 -0.1389 0.5615 - 1092CDL2 OP34 338 4.471 3.289 17.075 0.6760 0.0098 0.5231 - 1092CDL2 OP31 339 4.681 3.169 17.114 -0.0312 0.2036 -0.1485 - 1092CDL2 OP32 340 4.627 3.274 16.888 -0.0536 0.2894 -0.1927 - 1092CDL2 C31 341 4.742 3.213 16.829 0.4522 0.6980 0.3547 - 1092CDL2 H31J 342 4.821 3.290 16.842 3.3451 -1.9952 -1.2969 - 1092CDL2 H31K 343 4.768 3.121 16.887 -1.4778 0.7859 1.3567 - 1092CDL2 C2 344 4.792 3.258 17.308 -0.1484 -0.2120 -0.2906 - 1092CDL2 HG22 345 4.852 3.164 17.308 -1.7632 -1.2620 -1.7582 - 1092CDL2 OG12 346 4.682 3.224 17.391 0.5715 -0.0375 0.7151 - 1092CDL2 HO12 347 4.601 3.232 17.341 0.3101 -1.4343 0.9121 - 1092CDL2 C1 348 4.869 3.377 17.366 -0.3303 0.1355 -0.7762 - 1092CDL2 HG11 349 4.810 3.467 17.393 0.6416 -0.1542 2.3493 - 1092CDL2 HG12 350 4.909 3.355 17.468 -1.9342 1.4333 0.1457 - 1092CDL2 P1 351 5.108 3.316 17.257 -0.0439 0.1681 0.0113 - 1092CDL2 OP13 352 5.110 3.198 17.345 -0.1468 0.0359 -0.1730 - 1092CDL2 OP14 353 5.215 3.416 17.279 -0.1571 0.2921 0.0004 - 1092CDL2 OP11 354 4.978 3.407 17.278 -0.2036 0.0907 -0.6365 - 1092CDL2 OP12 355 5.104 3.276 17.102 0.1425 0.1850 0.0007 - 1092CDL2 C11 356 5.212 3.302 17.012 0.1510 0.3519 0.0645 - 1092CDL2 H11J 357 5.294 3.362 17.057 0.0278 0.5251 0.0400 - 1092CDL2 H11K 358 5.261 3.210 16.973 0.3169 0.0130 1.0609 - 1092CDL2 C12 359 5.163 3.371 16.884 -0.4214 0.3052 0.2299 - 1092CDL2 H12J 360 5.091 3.303 16.833 -1.5748 1.5102 0.2595 - 1092CDL2 O12 361 5.277 3.385 16.799 -0.2087 0.0655 0.4879 - 1092CDL2 CA1 362 5.356 3.493 16.807 -0.3758 0.2861 -0.8133 - 1092CDL2 OA1 363 5.351 3.580 16.893 0.5260 0.0598 -0.5172 - 1092CDL2 CA2 364 5.460 3.488 16.696 0.4199 -0.0546 -0.0440 - 1092CDL2 H2A 365 5.497 3.587 16.661 -0.2318 -0.0918 -0.8490 - 1092CDL2 H2B 366 5.411 3.451 16.603 -0.2098 0.7193 -0.0257 - 1092CDL2 C13 367 5.086 3.498 16.922 -0.3516 0.3556 0.1934 - 1092CDL2 H13J 368 5.146 3.557 16.994 -0.2774 0.1153 0.3340 - 1092CDL2 H13K 369 4.987 3.474 16.968 0.4705 0.3223 1.9367 - 1092CDL2 O13 370 5.070 3.581 16.807 0.5837 -0.1019 -0.2583 - 1092CDL2 CB1 371 4.988 3.543 16.709 -0.3404 -0.0669 0.5203 - 1092CDL2 OB1 372 4.927 3.438 16.698 0.3507 -0.3866 -0.2495 - 1092CDL2 CB2 373 5.001 3.646 16.598 0.4606 -0.1501 0.5302 - 1092CDL2 H2D 374 4.985 3.743 16.651 -1.0909 0.1850 -0.5494 - 1092CDL2 H2E 375 4.917 3.626 16.528 0.4675 -1.5252 0.9098 - 1092CDL2 C32 376 4.715 3.172 16.684 0.1547 -0.1031 0.6370 - 1092CDL2 H32J 377 4.679 3.268 16.641 0.4741 -0.1369 0.2920 - 1092CDL2 O32 378 4.836 3.157 16.610 -0.5986 -0.5120 -0.5305 - 1092CDL2 CC1 379 4.914 3.050 16.627 0.0207 0.0136 -0.0137 - 1092CDL2 OC1 380 4.913 2.984 16.729 0.1222 -0.3383 -0.2382 - 1092CDL2 CC2 381 5.012 3.040 16.511 -0.2011 0.0237 -0.1972 - 1092CDL2 H2R 382 5.113 3.060 16.551 -0.9397 2.4747 0.4106 - 1092CDL2 H2S 383 4.996 3.125 16.441 -1.5530 1.2140 1.5546 - 1092CDL2 C33 384 4.613 3.060 16.657 -0.4356 0.6933 -0.4768 - 1092CDL2 H33J 385 4.511 3.085 16.694 -0.9607 0.1971 -1.5693 - 1092CDL2 H33K 386 4.648 2.968 16.710 -5.4723 -0.0967 1.5071 - 1092CDL2 O33 387 4.598 3.020 16.520 0.2492 0.2525 -0.4216 - 1092CDL2 CD1 388 4.531 3.111 16.449 0.3251 0.2130 -0.5565 - 1092CDL2 OD1 389 4.478 3.211 16.494 0.2516 0.0937 -0.3680 - 1092CDL2 CD2 390 4.541 3.083 16.300 0.1560 -0.4664 -0.4328 - 1092CDL2 H2X 391 4.616 3.005 16.279 0.1474 -0.2152 -1.4199 - 1092CDL2 H2Y 392 4.447 3.034 16.265 0.3555 -1.5892 0.6037 - 1092CDL2 CA3 393 5.579 3.404 16.741 0.4177 0.1229 0.2914 - 1092CDL2 H3A 394 5.607 3.435 16.844 0.8706 -1.9027 0.7816 - 1092CDL2 H3B 395 5.552 3.296 16.748 -3.1997 1.0700 1.1134 - 1092CDL2 CA4 396 5.704 3.434 16.657 -0.0494 -0.3218 -0.5766 - 1092CDL2 H4A 397 5.665 3.436 16.554 0.7544 -3.1426 -0.9451 - 1092CDL2 H4B 398 5.747 3.535 16.677 0.3137 -0.3855 -1.0367 - 1092CDL2 CA5 399 5.814 3.327 16.661 0.0645 -0.1933 -0.1299 - 1092CDL2 H5A 400 5.852 3.310 16.764 0.9724 -1.8261 -0.7436 - 1092CDL2 H5B 401 5.761 3.236 16.626 -0.3483 0.5242 -1.3760 - 1092CDL2 CA6 402 5.923 3.375 16.566 -0.5318 -0.2110 -0.8302 - 1092CDL2 H6A 403 5.880 3.388 16.465 -1.7702 0.3446 -0.2287 - 1092CDL2 H6B 404 5.956 3.473 16.607 0.1936 0.2235 -2.4508 - 1092CDL2 CA7 405 6.046 3.284 16.559 -0.0364 0.3987 -0.0985 - 1092CDL2 H7A 406 6.083 3.281 16.664 -0.4480 0.9270 0.0517 - 1092CDL2 H7B 407 6.027 3.185 16.514 1.8584 -0.6818 1.4314 - 1092CDL2 CA8 408 6.157 3.343 16.472 0.1126 0.2427 -0.0184 - 1092CDL2 H8A 409 6.102 3.355 16.376 -0.0966 -1.0951 -0.0581 - 1092CDL2 H8B 410 6.180 3.448 16.503 -0.3824 0.4362 -0.3127 - 1092CDL2 CA9 411 6.288 3.272 16.453 -0.0434 -0.0845 0.1243 - 1092CDL2 H9A 412 6.342 3.241 16.544 0.0811 3.3939 1.2248 - 1092CDL2 CA10 413 6.330 3.231 16.333 -0.3611 -0.0013 -0.0317 - 1092CDL2 H10A 414 6.435 3.198 16.326 -0.0103 1.1216 -0.0447 - 1092CDL2 CA11 415 6.255 3.246 16.204 0.3065 -0.4214 -0.4609 - 1092CDL2 H11A 416 6.195 3.339 16.197 -2.1566 -1.8729 1.1296 - 1092CDL2 H11B 417 6.326 3.256 16.119 -0.3761 1.8457 -0.7828 - 1092CDL2 CA12 418 6.162 3.126 16.183 -0.1000 -0.2052 0.1292 - 1092CDL2 H12A 419 6.228 3.037 16.177 0.3223 0.1176 -0.0686 - 1092CDL2 H12B 420 6.093 3.120 16.270 -0.7729 -0.8052 -0.4601 - 1092CDL2 CA13 421 6.068 3.132 16.062 -0.2903 -0.6699 0.2428 - 1092CDL2 H13A 422 5.990 3.054 16.074 -1.0656 -0.2010 -1.8272 - 1092CDL2 H13B 423 6.015 3.229 16.055 -0.3477 -0.7963 -1.0694 - 1092CDL2 CA14 424 6.142 3.096 15.933 -0.0348 -0.3869 0.3193 - 1092CDL2 H14A 425 6.199 3.184 15.896 0.0931 -0.4888 0.2786 - 1092CDL2 H14B 426 6.208 3.009 15.953 -0.0265 -0.2779 0.7732 - 1092CDL2 CA15 427 6.054 3.071 15.810 0.4068 0.2483 -0.1258 - 1092CDL2 H15A 428 5.993 3.162 15.798 0.8733 0.0783 -3.7116 - 1092CDL2 H15B 429 5.985 2.989 15.840 -1.5441 2.0052 0.1810 - 1092CDL2 CA16 430 6.133 3.033 15.685 0.5007 0.2100 -0.0556 - 1092CDL2 H16A 431 6.193 3.125 15.668 2.2063 -1.0199 -0.7579 - 1092CDL2 H16B 432 6.196 2.945 15.708 0.0136 -0.2602 -0.5327 - 1092CDL2 CA17 433 6.055 3.004 15.556 -0.0721 0.7264 0.1702 - 1092CDL2 H17A 434 5.992 3.093 15.533 -1.0515 0.3219 1.2788 - 1092CDL2 H17B 435 6.132 2.972 15.483 0.5140 1.3071 0.5316 - 1092CDL2 CA18 436 5.957 2.887 15.561 0.2701 0.4270 -0.2194 - 1092CDL2 H18A 437 5.891 2.907 15.647 0.0252 -1.3333 0.0047 - 1092CDL2 H18B 438 5.892 2.884 15.471 0.5812 -0.6461 -0.4241 - 1092CDL2 H18C 439 6.011 2.791 15.576 0.8809 0.8509 0.3181 - 1092CDL2 CB3 440 5.132 3.629 16.521 0.1279 0.0331 -0.0831 - 1092CDL2 H3D 441 5.140 3.720 16.458 1.7222 0.5726 0.8998 - 1092CDL2 H3E 442 5.221 3.626 16.588 0.7379 -0.3292 -0.8988 - 1092CDL2 CB4 443 5.132 3.515 16.418 -0.1933 0.2879 -0.3594 - 1092CDL2 H4D 444 5.129 3.417 16.470 0.6999 -0.6013 -1.9921 - 1092CDL2 H4E 445 5.042 3.533 16.356 -0.4846 0.4029 0.0924 - 1092CDL2 CB5 446 5.249 3.527 16.320 -0.0472 -0.7578 -0.3177 - 1092CDL2 H5D 447 5.266 3.635 16.301 1.9250 -1.0025 0.0001 - 1092CDL2 H5E 448 5.333 3.475 16.371 -0.7560 -1.3966 0.2140 - 1092CDL2 CB6 449 5.218 3.478 16.178 0.0012 -0.3060 -0.4734 - 1092CDL2 H6D 450 5.123 3.520 16.139 -0.9474 -1.4030 0.6280 - 1092CDL2 H6E 451 5.200 3.368 16.185 -2.3098 0.2096 2.1285 - 1092CDL2 CB7 452 5.341 3.503 16.090 0.0621 0.5898 -0.1367 - 1092CDL2 H7D 453 5.402 3.412 16.109 -0.8712 -0.0096 -0.0335 - 1092CDL2 H7E 454 5.394 3.596 16.117 -0.4946 0.8477 0.0727 - 1092CDL2 CB8 455 5.301 3.512 15.943 -0.2023 0.4732 -0.0741 - 1092CDL2 H8D 456 5.245 3.419 15.917 -0.5169 0.7202 -0.2655 - 1092CDL2 H8E 457 5.230 3.597 15.937 -0.4833 0.3444 1.5146 - 1092CDL2 CB9 458 5.399 3.523 15.829 -0.1546 -0.0181 -0.0837 - 1092CDL2 H9D 459 5.496 3.478 15.855 -0.5246 -0.0346 1.2688 - 1092CDL2 CB10 460 5.385 3.589 15.713 0.1713 -0.2377 -0.2480 - 1092CDL2 H10D 461 5.468 3.591 15.641 0.1475 1.5331 -0.2184 - 1092CDL2 CB11 462 5.263 3.651 15.652 0.1157 -0.4712 -0.3866 - 1092CDL2 H11D 463 5.168 3.649 15.710 -0.2125 -1.3812 -0.9518 - 1092CDL2 H11E 464 5.235 3.588 15.564 -0.4118 -0.0311 -0.5328 - 1092CDL2 CB12 465 5.281 3.790 15.590 0.2838 -0.3854 -0.1395 - 1092CDL2 H12D 466 5.286 3.874 15.663 0.4038 -0.7802 0.3027 - 1092CDL2 H12E 467 5.372 3.782 15.527 0.8293 -0.4787 0.6526 - 1092CDL2 CB13 468 5.166 3.827 15.496 0.0566 0.2538 0.3805 - 1092CDL2 H13D 469 5.074 3.847 15.554 0.0160 1.0899 0.0317 - 1092CDL2 H13E 470 5.158 3.747 15.419 -0.0116 -0.0011 0.6592 - 1092CDL2 CB14 471 5.206 3.952 15.417 0.3142 0.1827 0.3993 - 1092CDL2 H14D 472 5.167 4.047 15.459 0.0760 -0.0641 0.7458 - 1092CDL2 H14E 473 5.317 3.960 15.411 0.2576 1.4580 1.1364 - 1092CDL2 CB15 474 5.155 3.950 15.273 0.3183 0.2058 0.4051 - 1092CDL2 H15D 475 5.200 4.031 15.212 -1.0000 0.7176 0.0878 - 1092CDL2 H15E 476 5.188 3.856 15.223 -1.3264 0.4621 -1.2082 - 1092CDL2 CB16 477 5.003 3.960 15.260 0.2926 0.1316 0.5589 - 1092CDL2 H16D 478 4.955 3.884 15.326 0.9287 -0.9314 -0.1926 - 1092CDL2 H16E 479 4.980 3.932 15.155 0.9810 -1.5371 0.8570 - 1092CDL2 CB17 480 4.938 4.097 15.282 -0.1970 -0.0641 0.3198 - 1092CDL2 H17D 481 4.853 4.106 15.212 1.0645 0.4822 -1.1340 - 1092CDL2 H17E 482 5.013 4.171 15.247 -0.6072 0.1134 -0.1685 - 1092CDL2 CB18 483 4.895 4.137 15.423 -0.4958 0.1762 0.1683 - 1092CDL2 H18D 484 4.980 4.182 15.479 0.7573 -0.6411 -1.0921 - 1092CDL2 H18E 485 4.820 4.220 15.427 0.4831 1.1428 -1.3609 - 1092CDL2 H18F 486 4.843 4.051 15.471 -0.1252 -0.8050 -1.1999 - 1092CDL2 CC3 487 5.008 2.901 16.446 -0.5045 -0.2501 0.3895 - 1092CDL2 H3R 488 5.095 2.901 16.377 -0.8714 1.3110 -0.0675 - 1092CDL2 H3S 489 5.025 2.813 16.511 -1.1943 0.9315 2.1635 - 1092CDL2 CC4 490 4.892 2.874 16.350 -0.3083 -0.2364 0.1418 - 1092CDL2 H4R 491 4.808 2.859 16.420 1.3177 -1.5965 1.8181 - 1092CDL2 H4S 492 4.872 2.972 16.301 -0.2079 -0.6880 -0.7795 - 1092CDL2 CC5 493 4.932 2.776 16.239 0.0083 -0.0669 0.1158 - 1092CDL2 H5R 494 4.999 2.858 16.205 0.3233 -0.9883 -1.4683 - 1092CDL2 H5S 495 4.824 2.759 16.260 0.1614 0.5847 1.4897 - 1092CDL2 CC6 496 4.881 2.775 16.095 0.7455 -0.0544 -0.1514 - 1092CDL2 H6R 497 4.795 2.705 16.090 0.1737 0.4590 2.0722 - 1092CDL2 H6S 498 4.955 2.718 16.036 1.9572 -1.1414 2.4023 - 1092CDL2 CC7 499 4.838 2.911 16.040 0.5544 -0.1690 -0.2823 - 1092CDL2 H7R 500 4.768 2.963 16.109 0.2962 -0.7162 -0.1346 - 1092CDL2 H7S 501 4.931 2.970 16.028 -0.8267 2.3378 1.1871 - 1092CDL2 CC8 502 4.771 2.894 15.903 0.0999 -0.2624 -0.0559 - 1092CDL2 H8R 503 4.847 2.846 15.837 0.0532 2.0863 -1.8372 - 1092CDL2 H8S 504 4.694 2.815 15.910 2.2687 -2.4746 -0.8316 - 1092CDL2 CC9 505 4.726 3.026 15.847 0.4146 -0.3777 -0.5706 - 1092CDL2 H9R 506 4.624 3.059 15.871 0.0016 -2.3075 0.2829 - 1092CDL2 CC10 507 4.786 3.100 15.753 0.9548 0.5391 0.5026 - 1092CDL2 H10R 508 4.736 3.186 15.707 -0.9461 -0.4389 0.7708 - 1092CDL2 CC11 509 4.920 3.071 15.690 0.7196 -0.1894 0.3280 - 1092CDL2 H11R 510 4.898 3.035 15.587 -0.5650 0.7392 0.2832 - 1092CDL2 H11S 511 4.971 2.989 15.745 0.7500 -0.5570 -0.2441 - 1092CDL2 CC12 512 5.015 3.188 15.666 -0.2565 0.5099 -0.1456 - 1092CDL2 H12R 513 5.047 3.232 15.763 -2.0743 -0.2910 0.8324 - 1092CDL2 H12S 514 4.956 3.258 15.603 -0.5815 1.2172 0.9441 - 1092CDL2 CC13 515 5.138 3.148 15.585 -0.0085 0.2239 0.3693 - 1092CDL2 H13R 516 5.102 3.110 15.487 0.2737 -1.3881 0.8924 - 1092CDL2 H13S 517 5.197 3.065 15.631 2.1279 1.3994 -0.2168 - 1092CDL2 CC14 518 5.229 3.265 15.545 -0.0322 0.1813 0.2044 - 1092CDL2 H14R 519 5.184 3.339 15.476 1.1365 1.9319 1.3183 - 1092CDL2 H14S 520 5.252 3.322 15.638 -1.5727 -0.7260 1.1411 - 1092CDL2 CC15 521 5.360 3.209 15.489 -0.0748 -0.3330 0.5974 - 1092CDL2 H15R 522 5.397 3.124 15.549 -3.1312 -1.0471 1.4885 - 1092CDL2 H15S 523 5.336 3.166 15.389 -1.2719 1.9598 -0.1062 - 1092CDL2 CC16 524 5.478 3.304 15.466 -0.0332 -0.4864 0.1581 - 1092CDL2 H16R 525 5.567 3.237 15.455 -0.1460 -0.4797 -0.7419 - 1092CDL2 H16S 526 5.503 3.353 15.562 -0.7594 -0.6241 0.4219 - 1092CDL2 CC17 527 5.451 3.398 15.349 -0.0353 -0.6165 0.0481 - 1092CDL2 H17R 528 5.362 3.459 15.377 0.1051 0.3025 -1.5130 - 1092CDL2 H17S 529 5.427 3.346 15.255 -0.6392 0.1240 -0.2091 - 1092CDL2 CC18 530 5.563 3.499 15.322 0.1711 -1.0061 -0.5332 - 1092CDL2 H18R 531 5.585 3.553 15.416 -1.4661 0.0989 -0.7685 - 1092CDL2 H18S 532 5.656 3.447 15.293 1.1197 -0.4578 1.5143 - 1092CDL2 H18T 533 5.538 3.576 15.246 -1.6103 -0.9356 0.1018 - 1092CDL2 CD3 534 4.571 3.212 16.223 -0.0634 -0.2677 -0.1920 - 1092CDL2 H3X 535 4.592 3.183 16.117 0.5511 2.9586 -0.9645 - 1092CDL2 H3Y 536 4.484 3.280 16.230 -0.6120 -0.7348 -2.3654 - 1092CDL2 CD4 537 4.699 3.282 16.267 -0.3269 0.2687 -0.2744 - 1092CDL2 H4X 538 4.793 3.222 16.259 1.5480 3.3795 -1.9647 - 1092CDL2 H4Y 539 4.682 3.318 16.371 -0.5173 3.5789 -1.4145 - 1092CDL2 CD5 540 4.733 3.408 16.187 0.3085 0.2184 -0.1010 - 1092CDL2 H5X 541 4.645 3.474 16.204 -0.5185 -0.7017 -0.7713 - 1092CDL2 H5Y 542 4.820 3.467 16.221 0.8075 -0.6571 0.1437 - 1092CDL2 CD6 543 4.748 3.393 16.035 0.0445 0.1764 -0.1154 - 1092CDL2 H6X 544 4.655 3.347 15.994 1.1336 -0.3120 -2.0353 - 1092CDL2 H6Y 545 4.822 3.317 16.002 -0.4991 0.1150 -1.1950 - 1092CDL2 CD7 546 4.782 3.522 15.961 -0.1410 0.3157 0.0363 - 1092CDL2 H7X 547 4.878 3.560 16.002 0.9434 -1.1747 -1.0980 - 1092CDL2 H7Y 548 4.708 3.597 15.995 -0.0305 -0.5165 2.1431 - 1092CDL2 CD8 549 4.804 3.526 15.810 -0.6579 -0.0827 -0.0538 - 1092CDL2 H8X 550 4.729 3.462 15.759 0.7098 -1.5007 -0.3052 - 1092CDL2 H8Y 551 4.898 3.468 15.798 -0.5058 0.0295 0.5835 - 1092CDL2 CD9 552 4.821 3.663 15.750 -0.2308 -0.0942 0.0363 - 1092CDL2 H9X 553 4.805 3.755 15.809 -0.9292 -0.2916 0.1609 - 1092CDL2 CD10 554 4.852 3.673 15.620 -0.3934 0.0949 0.0169 - 1092CDL2 H10X 555 4.876 3.769 15.571 -0.5895 -0.8769 -2.0085 - 1092CDL2 CD11 556 4.865 3.554 15.530 -0.1528 -0.2187 0.4655 - 1092CDL2 H11X 557 4.963 3.501 15.528 -0.9185 -1.5969 -0.8654 - 1092CDL2 H11Y 558 4.794 3.473 15.557 0.2685 -0.3735 1.1195 - 1092CDL2 CD12 559 4.822 3.588 15.387 0.0611 0.5925 0.5902 - 1092CDL2 H12X 560 4.726 3.634 15.357 -0.9268 -0.9706 1.3194 - 1092CDL2 H12Y 561 4.893 3.663 15.347 0.5694 0.0458 0.4698 - 1092CDL2 CD13 562 4.833 3.461 15.301 0.1918 1.0150 -0.0069 - 1092CDL2 H13X 563 4.932 3.413 15.312 -1.7785 -2.9164 0.5347 - 1092CDL2 H13Y 564 4.750 3.394 15.333 2.1899 -1.1616 0.6161 - 1092CDL2 CD14 565 4.808 3.483 15.152 0.2702 0.2838 -0.1378 - 1092CDL2 H14X 566 4.838 3.583 15.113 -0.0340 -0.0920 -1.3310 - 1092CDL2 H14Y 567 4.859 3.407 15.090 1.9787 0.3899 1.1197 - 1092CDL2 CD15 568 4.665 3.467 15.101 0.2344 0.4087 -0.0694 - 1092CDL2 H15X 569 4.628 3.365 15.123 -1.0277 0.8624 -0.0719 - 1092CDL2 H15Y 570 4.601 3.540 15.155 -1.3372 -2.5046 2.0453 - 1092CDL2 CD16 571 4.655 3.488 14.950 0.1141 0.4282 -0.0639 - 1092CDL2 H16X 572 4.671 3.596 14.930 -2.9396 0.5938 -1.7978 - 1092CDL2 H16Y 573 4.728 3.422 14.898 2.7757 2.9566 0.4749 - 1092CDL2 CD17 574 4.514 3.452 14.902 0.0967 -0.2000 0.4754 - 1092CDL2 H17X 575 4.500 3.343 14.922 0.0896 -0.2398 0.2559 - 1092CDL2 H17Y 576 4.436 3.509 14.956 -0.1130 1.2073 -1.3079 - 1092CDL2 CD18 577 4.491 3.482 14.754 -0.2626 0.2631 0.6210 - 1092CDL2 H18X 578 4.564 3.434 14.685 1.8626 1.9297 1.7027 - 1092CDL2 H18Y 579 4.395 3.435 14.725 0.5476 -1.3237 0.5525 - 1092CDL2 H18Z 580 4.479 3.590 14.730 -0.4853 0.3025 0.9127 - 1093CDL2 C3 581 6.759 1.735 18.070 -0.6396 -0.1396 0.5031 - 1093CDL2 HG31 582 6.688 1.778 18.143 -1.2663 -0.5297 0.1286 - 1093CDL2 HG32 583 6.706 1.689 17.983 1.4224 2.3192 -2.0879 - 1093CDL2 P3 584 6.788 1.966 17.974 0.2013 0.0385 0.0864 - 1093CDL2 OP33 585 6.643 1.951 17.945 0.3462 0.0846 -0.6612 - 1093CDL2 OP34 586 6.814 2.074 18.072 0.3536 -0.0363 0.1332 - 1093CDL2 OP31 587 6.853 1.825 18.011 -0.7036 -0.4061 -0.0031 - 1093CDL2 OP32 588 6.876 2.005 17.847 0.1088 0.0221 0.0163 - 1093CDL2 C31 589 6.827 2.030 17.715 0.1678 0.1404 0.0151 - 1093CDL2 H31J 590 6.902 2.091 17.659 0.3146 -0.4079 -0.3906 - 1093CDL2 H31K 591 6.726 2.076 17.714 -0.9225 -2.2343 0.9828 - 1093CDL2 C2 592 6.821 1.613 18.140 -0.1333 0.0997 0.4755 - 1093CDL2 HG22 593 6.899 1.570 18.074 -0.6139 -0.3026 0.1692 - 1093CDL2 OG12 594 6.719 1.516 18.163 0.3522 -0.4880 0.1524 - 1093CDL2 HO12 595 6.738 1.468 18.243 -1.0446 -0.2791 0.6219 - 1093CDL2 C1 596 6.900 1.655 18.265 0.3081 0.0369 0.2072 - 1093CDL2 HG11 597 6.971 1.733 18.229 -0.4617 0.9722 0.7329 - 1093CDL2 HG12 598 6.828 1.698 18.338 -0.5997 -2.0403 0.5419 - 1093CDL2 P1 599 7.115 1.529 18.343 -0.0704 0.2431 0.0914 - 1093CDL2 OP13 600 7.155 1.399 18.401 0.1857 0.4337 0.3368 - 1093CDL2 OP14 601 7.182 1.644 18.410 -0.5128 0.4861 0.1197 - 1093CDL2 OP11 602 6.956 1.547 18.339 -0.1102 -0.0365 0.4337 - 1093CDL2 OP12 603 7.159 1.541 18.190 -0.2221 -0.1633 0.0121 - 1093CDL2 C11 604 7.223 1.658 18.140 -0.0825 -0.2555 -0.0186 - 1093CDL2 H11J 605 7.329 1.642 18.166 -0.0976 -1.4935 -0.7047 - 1093CDL2 H11K 606 7.175 1.746 18.187 0.1520 -0.4792 0.6290 - 1093CDL2 C12 607 7.206 1.673 17.987 0.5988 -0.3134 -0.1033 - 1093CDL2 H12J 608 7.111 1.622 17.962 0.3236 -0.4214 1.1590 - 1093CDL2 O12 609 7.319 1.607 17.928 0.7171 0.2056 -0.4540 - 1093CDL2 CA1 610 7.321 1.562 17.802 0.3513 -0.2341 -0.2944 - 1093CDL2 OA1 611 7.426 1.536 17.745 0.3811 0.5466 -0.6123 - 1093CDL2 CA2 612 7.188 1.519 17.742 0.0073 0.0590 0.2511 - 1093CDL2 H2A 613 7.149 1.444 17.815 -1.8449 0.4907 -0.2937 - 1093CDL2 H2B 614 7.119 1.604 17.725 -0.0365 0.0634 0.4578 - 1093CDL2 C13 615 7.202 1.819 17.941 0.2867 -0.1509 0.4414 - 1093CDL2 H13J 616 7.106 1.856 17.983 -0.2573 0.5155 -1.3689 - 1093CDL2 H13K 617 7.292 1.871 17.982 1.5692 -1.0334 -1.2178 - 1093CDL2 O13 618 7.181 1.833 17.800 -0.1083 -0.1839 0.4930 - 1093CDL2 CB1 619 7.213 1.958 17.769 -0.4579 -0.2017 0.0621 - 1093CDL2 OB1 620 7.240 2.044 17.851 -0.2465 -0.1648 -0.0526 - 1093CDL2 CB2 621 7.222 1.967 17.617 -1.0040 -0.0031 0.0458 - 1093CDL2 H2D 622 7.303 1.902 17.579 -1.5299 0.3361 -1.6859 - 1093CDL2 H2E 623 7.125 1.934 17.574 -1.2145 0.5709 0.0707 - 1093CDL2 C32 624 6.819 1.895 17.641 -0.4289 0.2129 -0.0546 - 1093CDL2 H32J 625 6.905 1.832 17.671 -0.0301 0.2493 -1.0987 - 1093CDL2 O32 626 6.840 1.903 17.499 0.0177 0.0645 0.0021 - 1093CDL2 CC1 627 6.740 1.948 17.423 0.2893 1.4121 0.4490 - 1093CDL2 OC1 628 6.631 1.986 17.463 -0.4801 -0.5417 0.2264 - 1093CDL2 CC2 629 6.792 1.955 17.280 -0.1462 -0.0276 0.2086 - 1093CDL2 H2R 630 6.800 2.063 17.258 1.1640 -0.1008 0.3428 - 1093CDL2 H2S 631 6.893 1.910 17.270 -0.4797 -0.3254 -1.9356 - 1093CDL2 C33 632 6.696 1.810 17.676 -0.5550 0.3971 -0.0511 - 1093CDL2 H33J 633 6.713 1.769 17.778 -1.0446 0.3515 0.0074 - 1093CDL2 H33K 634 6.604 1.871 17.681 -1.7207 -1.2616 -1.0698 - 1093CDL2 O33 635 6.672 1.709 17.578 0.0747 -0.0723 0.2822 - 1093CDL2 CD1 636 6.743 1.597 17.596 0.2196 -0.0510 -0.1665 - 1093CDL2 OD1 637 6.840 1.580 17.668 0.3145 0.2065 -0.2385 - 1093CDL2 CD2 638 6.689 1.479 17.517 -0.1153 -0.0253 0.0185 - 1093CDL2 H2X 639 6.665 1.396 17.588 1.5330 -0.4393 0.0842 - 1093CDL2 H2Y 640 6.592 1.513 17.474 -0.3305 -1.4437 -0.6221 - 1093CDL2 CA3 641 7.204 1.441 17.612 -0.6959 -0.1297 0.2578 - 1093CDL2 H3A 642 7.280 1.360 17.615 0.2164 0.6235 -1.7846 - 1093CDL2 H3B 643 7.106 1.391 17.597 -1.6442 1.7305 0.3136 - 1093CDL2 CA4 644 7.240 1.508 17.479 -0.1284 0.0732 0.5196 - 1093CDL2 H4A 645 7.345 1.544 17.472 0.0371 -0.3722 0.7120 - 1093CDL2 H4B 646 7.236 1.424 17.408 -2.5720 -1.3315 2.2877 - 1093CDL2 CA5 647 7.155 1.629 17.438 -0.9805 -0.8016 -0.2612 - 1093CDL2 H5A 648 7.152 1.686 17.533 1.2339 -1.1306 0.0121 - 1093CDL2 H5B 649 7.048 1.599 17.426 -1.2497 -0.2265 0.6969 - 1093CDL2 CA6 650 7.197 1.712 17.317 -0.2685 -0.9068 -0.0950 - 1093CDL2 H6A 651 7.115 1.787 17.307 -0.0983 -0.8774 -1.2567 - 1093CDL2 H6B 652 7.286 1.771 17.351 -1.2320 0.2170 0.5110 - 1093CDL2 CA7 653 7.220 1.650 17.179 0.3002 0.2446 -0.5259 - 1093CDL2 H7A 654 7.219 1.730 17.102 -0.4251 1.2528 0.5329 - 1093CDL2 H7B 655 7.132 1.589 17.148 -1.1928 2.8662 -1.4585 - 1093CDL2 CA8 656 7.353 1.576 17.166 0.0831 -0.1977 -0.2459 - 1093CDL2 H8A 657 7.432 1.654 17.152 -0.1948 0.3400 1.1634 - 1093CDL2 H8B 658 7.377 1.524 17.261 -1.8976 0.6889 0.7346 - 1093CDL2 CA9 659 7.347 1.483 17.048 -0.1324 0.1073 -0.4871 - 1093CDL2 H9A 660 7.294 1.389 17.068 -0.4956 0.3120 -0.4524 - 1093CDL2 CA10 661 7.386 1.501 16.921 -0.4858 -0.2843 -0.6340 - 1093CDL2 H10A 662 7.372 1.426 16.842 -0.9998 0.5460 -1.3331 - 1093CDL2 CA11 663 7.446 1.630 16.873 0.1188 -0.2984 0.0845 - 1093CDL2 H11A 664 7.421 1.647 16.766 0.2429 -0.7376 -0.0205 - 1093CDL2 H11B 665 7.411 1.715 16.936 0.9009 -0.5500 0.8469 - 1093CDL2 CA12 666 7.598 1.628 16.888 0.1189 -0.5569 0.0432 - 1093CDL2 H12A 667 7.637 1.538 16.835 0.3714 0.9237 -2.3349 - 1093CDL2 H12B 668 7.620 1.613 16.995 0.0803 -2.7265 -0.2384 - 1093CDL2 CA13 669 7.679 1.750 16.844 -0.0219 -0.5112 -0.0787 - 1093CDL2 H13A 670 7.644 1.833 16.910 -1.2556 -1.5609 0.5626 - 1093CDL2 H13B 671 7.663 1.781 16.739 1.3524 -0.2248 -0.2074 - 1093CDL2 CA14 672 7.830 1.742 16.866 0.0652 0.0802 -0.4437 - 1093CDL2 H14A 673 7.875 1.666 16.798 1.9277 1.2170 -0.4807 - 1093CDL2 H14B 674 7.874 1.840 16.838 -0.9122 0.5556 -0.2731 - 1093CDL2 CA15 675 7.879 1.696 17.003 0.2018 0.3180 -0.3964 - 1093CDL2 H15A 676 7.873 1.780 17.076 -1.9485 1.5961 -2.0671 - 1093CDL2 H15B 677 7.822 1.612 17.046 0.3172 -0.4232 -1.7000 - 1093CDL2 CA16 678 8.026 1.653 16.996 0.0387 -0.4758 0.7693 - 1093CDL2 H16A 679 8.031 1.569 16.923 1.7696 1.1891 -1.0587 - 1093CDL2 H16B 680 8.081 1.738 16.950 0.3705 0.2941 2.6308 - 1093CDL2 CA17 681 8.075 1.602 17.131 -0.0595 -0.5777 0.7769 - 1093CDL2 H17A 682 8.003 1.521 17.157 0.6303 -1.6103 -0.5287 - 1093CDL2 H17B 683 8.078 1.679 17.210 1.2817 -0.8744 1.0117 - 1093CDL2 CA18 684 8.213 1.538 17.117 0.1161 0.0460 -0.3159 - 1093CDL2 H18A 685 8.255 1.491 17.208 -0.2454 0.3209 -0.0087 - 1093CDL2 H18B 686 8.282 1.613 17.073 -0.1592 -0.7544 -2.1246 - 1093CDL2 H18C 687 8.202 1.456 17.042 1.4239 1.7733 -2.4216 - 1093CDL2 CB3 688 7.254 2.108 17.566 -0.4652 0.0166 0.4402 - 1093CDL2 H3D 689 7.351 2.138 17.612 0.4968 0.1037 -1.6771 - 1093CDL2 H3E 690 7.177 2.182 17.595 0.3092 0.5910 1.0393 - 1093CDL2 CB4 691 7.290 2.110 17.418 -0.8394 -0.7427 0.3386 - 1093CDL2 H4D 692 7.344 2.205 17.400 -0.0603 -0.8557 1.9963 - 1093CDL2 H4E 693 7.356 2.022 17.400 -1.1727 -1.0117 0.4369 - 1093CDL2 CB5 694 7.176 2.105 17.316 -0.7921 0.5576 0.2379 - 1093CDL2 H5D 695 7.095 2.172 17.354 2.0009 1.9101 3.9163 - 1093CDL2 H5E 696 7.132 2.005 17.299 0.6859 0.0918 -0.7770 - 1093CDL2 CB6 697 7.226 2.155 17.181 0.0292 -0.7526 0.0571 - 1093CDL2 H6D 698 7.241 2.265 17.189 -1.4090 -0.4134 -1.9180 - 1093CDL2 H6E 699 7.321 2.104 17.154 0.5464 -0.2927 0.9927 - 1093CDL2 CB7 700 7.116 2.146 17.076 -0.0081 -0.1373 0.0509 - 1093CDL2 H7D 701 7.027 2.199 17.118 1.8269 2.1345 1.0991 - 1093CDL2 H7E 702 7.087 2.040 17.060 -0.5285 -0.0215 0.2045 - 1093CDL2 CB8 703 7.149 2.194 16.934 -0.0729 -0.2214 0.0072 - 1093CDL2 H8D 704 7.178 2.301 16.941 0.1818 -0.1329 -2.5096 - 1093CDL2 H8E 705 7.234 2.137 16.893 -0.3486 -0.6158 -0.0061 - 1093CDL2 CB9 706 7.031 2.168 16.844 -0.1403 0.2727 -0.0616 - 1093CDL2 H9D 707 6.929 2.186 16.879 -0.5608 -0.0546 -1.1163 - 1093CDL2 CB10 708 7.036 2.135 16.714 0.1885 0.0541 0.0081 - 1093CDL2 H10D 709 6.941 2.108 16.666 -0.4838 0.3827 1.1553 - 1093CDL2 CB11 710 7.158 2.146 16.627 -0.3400 -0.1102 -0.7605 - 1093CDL2 H11D 711 7.204 2.247 16.631 0.2703 -0.3770 -1.0478 - 1093CDL2 H11E 712 7.231 2.079 16.677 -1.0524 0.9311 1.6816 - 1093CDL2 CB12 713 7.126 2.098 16.486 -0.7267 0.2957 -0.7949 - 1093CDL2 H12D 714 7.065 2.006 16.476 -1.5073 0.8964 -1.6216 - 1093CDL2 H12E 715 7.079 2.180 16.427 -1.6425 -0.8048 -1.6019 - 1093CDL2 CB13 716 7.255 2.068 16.410 -0.4448 -0.4644 -0.0169 - 1093CDL2 H13D 717 7.314 2.162 16.403 -1.8181 0.3281 -0.7545 - 1093CDL2 H13E 718 7.305 1.990 16.473 -0.2549 -1.1145 -0.9629 - 1093CDL2 CB14 719 7.228 2.016 16.269 0.0781 -0.1591 -0.2163 - 1093CDL2 H14D 720 7.140 2.071 16.228 0.4475 0.7373 0.1764 - 1093CDL2 H14E 721 7.204 1.908 16.273 1.4222 -0.3841 1.9010 - 1093CDL2 CB15 722 7.351 2.031 16.179 0.2008 0.1875 -0.0049 - 1093CDL2 H15D 723 7.394 2.129 16.211 1.4238 -1.2002 2.5928 - 1093CDL2 H15E 724 7.328 2.029 16.070 0.4186 1.1880 -0.0656 - 1093CDL2 CB16 725 7.459 1.924 16.198 0.1149 0.0710 -0.1953 - 1093CDL2 H16D 726 7.517 1.943 16.290 0.8167 -0.7534 -0.4695 - 1093CDL2 H16E 727 7.407 1.827 16.205 -0.3389 0.2142 -1.6082 - 1093CDL2 CB17 728 7.544 1.922 16.071 -0.3867 -0.1916 -0.5186 - 1093CDL2 H17D 729 7.480 1.902 15.983 -1.6456 -0.1131 0.3720 - 1093CDL2 H17E 730 7.589 2.022 16.053 -0.3029 -0.1936 -0.3154 - 1093CDL2 CB18 731 7.646 1.808 16.075 -0.5442 -0.3324 -0.5002 - 1093CDL2 H18D 732 7.706 1.801 15.982 -0.9860 0.6694 -0.8627 - 1093CDL2 H18E 733 7.712 1.819 16.163 -0.1108 1.2443 -1.0101 - 1093CDL2 H18F 734 7.610 1.708 16.105 1.7765 -0.8931 0.4582 - 1093CDL2 CC3 735 6.702 1.893 17.173 0.1179 0.4914 -0.3000 - 1093CDL2 H3R 736 6.601 1.940 17.177 0.2631 0.9032 -1.6236 - 1093CDL2 H3S 737 6.687 1.787 17.201 -0.8184 0.8895 0.7238 - 1093CDL2 CC4 738 6.754 1.895 17.029 -0.2020 -0.3184 -0.4306 - 1093CDL2 H4R 739 6.667 1.902 16.961 -0.0829 1.0014 -0.4491 - 1093CDL2 H4S 740 6.807 1.992 17.023 0.4468 -0.7027 -0.8601 - 1093CDL2 CC5 741 6.862 1.789 17.003 -0.0208 -0.3791 0.5584 - 1093CDL2 H5R 742 6.960 1.808 17.051 -1.0480 -0.9181 2.8792 - 1093CDL2 H5S 743 6.823 1.694 17.043 0.9473 -0.2616 1.7757 - 1093CDL2 CC6 744 6.892 1.769 16.854 0.2130 0.0586 0.5325 - 1093CDL2 H6R 745 6.825 1.697 16.802 0.4456 -0.8368 1.4662 - 1093CDL2 H6S 746 6.891 1.865 16.799 0.8701 -0.0469 0.3464 - 1093CDL2 CC7 747 7.033 1.721 16.820 0.2008 0.1230 0.3958 - 1093CDL2 H7R 748 7.038 1.614 16.848 2.5522 -0.2722 -1.5578 - 1093CDL2 H7S 749 7.094 1.778 16.894 0.5438 -1.1582 1.0904 - 1093CDL2 CC8 750 7.084 1.748 16.679 0.1026 -0.2158 0.2793 - 1093CDL2 H8R 751 7.189 1.713 16.670 0.5582 1.0035 0.8030 - 1093CDL2 H8S 752 7.076 1.857 16.660 -0.7095 -0.1262 1.1580 - 1093CDL2 CC9 753 6.995 1.677 16.581 0.0480 -0.3727 0.4413 - 1093CDL2 H9R 754 6.896 1.639 16.608 -0.2122 -0.2759 -0.3588 - 1093CDL2 CC10 755 7.032 1.649 16.455 -0.1240 -0.3198 0.4029 - 1093CDL2 H10R 756 6.961 1.596 16.389 -0.6203 1.5874 -0.6212 - 1093CDL2 CC11 757 7.167 1.672 16.395 -0.3858 0.1197 -0.0465 - 1093CDL2 H11R 758 7.156 1.652 16.286 0.5427 -1.3704 0.1324 - 1093CDL2 H11S 759 7.214 1.769 16.421 0.3231 -0.1651 -0.2210 - 1093CDL2 CC12 760 7.268 1.569 16.448 -0.2906 -0.0570 -0.5548 - 1093CDL2 H12R 761 7.316 1.608 16.540 -1.6944 0.6027 -0.0964 - 1093CDL2 H12S 762 7.221 1.478 16.488 -0.1161 0.6135 1.1832 - 1093CDL2 CC13 763 7.379 1.552 16.343 -0.0355 0.1602 -0.3292 - 1093CDL2 H13R 764 7.414 1.655 16.320 1.2392 -0.1012 0.4803 - 1093CDL2 H13S 765 7.349 1.502 16.249 1.2425 1.5036 -1.4505 - 1093CDL2 CC14 766 7.490 1.470 16.408 0.1174 0.2149 -0.5111 - 1093CDL2 H14R 767 7.481 1.463 16.518 1.4214 2.5891 -0.2324 - 1093CDL2 H14S 768 7.496 1.365 16.374 1.2033 0.3781 -0.8525 - 1093CDL2 CC15 769 7.624 1.543 16.391 0.1271 0.1754 -0.6321 - 1093CDL2 H15R 770 7.613 1.644 16.436 0.2751 1.1931 -2.9075 - 1093CDL2 H15S 771 7.648 1.536 16.283 -1.1730 0.7805 -0.9687 - 1093CDL2 CC16 772 7.727 1.461 16.470 -0.1945 0.2825 -0.0884 - 1093CDL2 H16R 773 7.727 1.354 16.440 -0.9012 0.5802 -1.1952 - 1093CDL2 H16S 774 7.690 1.465 16.575 -0.2521 3.9428 -0.2234 - 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0.0453 2.3590 0.5039 - 1094CDL2 O12 857 9.956 5.588 18.434 0.1075 0.2036 0.1665 - 1094CDL2 CA1 858 9.834 5.594 18.381 0.0600 -0.0997 0.2575 - 1094CDL2 OA1 859 9.725 5.565 18.428 -0.1390 -0.1521 -0.2294 - 1094CDL2 CA2 860 9.859 5.656 18.244 -0.5423 -0.1958 0.1040 - 1094CDL2 H2A 861 9.798 5.748 18.248 0.6850 0.6412 -0.5966 - 1094CDL2 H2B 862 9.967 5.676 18.233 -1.0284 1.9641 -0.6913 - 1094CDL2 C13 863 9.940 5.351 18.516 0.0595 0.1769 -0.1922 - 1094CDL2 H13J 864 9.995 5.282 18.583 0.0662 -0.7864 -1.1915 - 1094CDL2 H13K 865 9.833 5.338 18.543 -0.3821 0.3344 -1.8317 - 1094CDL2 O13 866 9.961 5.318 18.379 -0.4551 0.0008 -0.2353 - 1094CDL2 CB1 867 10.043 5.223 18.334 0.0002 0.2500 0.0509 - 1094CDL2 OB1 868 10.113 5.147 18.400 0.1970 0.6515 0.3020 - 1094CDL2 CB2 869 10.032 5.220 18.182 0.9411 -0.4786 -0.0145 - 1094CDL2 H2D 870 10.100 5.299 18.144 -1.2226 1.8846 1.0241 - 1094CDL2 H2E 871 9.928 5.243 18.150 1.6996 1.2799 -1.2618 - 1094CDL2 C32 872 9.908 6.359 18.350 -0.0523 -0.1221 0.0577 - 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1094CDL2 H4R 987 10.115 6.287 17.836 -0.2379 1.3325 -0.2477 - 1094CDL2 H4S 988 10.248 6.313 17.963 -0.3227 -0.0829 0.9385 - 1094CDL2 CC5 989 10.306 6.378 17.773 -0.0732 -0.5612 0.0425 - 1094CDL2 H5R 990 10.382 6.448 17.815 -0.4851 0.8820 -1.5913 - 1094CDL2 H5S 991 10.362 6.288 17.742 1.0909 0.2519 -0.1932 - 1094CDL2 CC6 992 10.255 6.440 17.642 -0.1433 0.3558 0.4905 - 1094CDL2 H6R 993 10.194 6.527 17.674 -1.3444 -0.9865 1.9133 - 1094CDL2 H6S 994 10.348 6.465 17.586 1.0501 -0.3662 2.1443 - 1094CDL2 CC7 995 10.162 6.344 17.568 0.4007 0.2888 -0.1066 - 1094CDL2 H7R 996 10.052 6.360 17.577 0.2172 -1.4056 0.7674 - 1094CDL2 H7S 997 10.193 6.243 17.601 1.8540 0.4753 -0.8667 - 1094CDL2 CC8 998 10.190 6.347 17.417 -0.1126 0.4130 -0.2054 - 1094CDL2 H8R 999 10.103 6.299 17.367 -1.1769 2.8681 -0.7270 - 1094CDL2 H8S 1000 10.184 6.455 17.394 -1.7419 0.6870 1.4924 - 1094CDL2 CC9 1001 10.325 6.302 17.370 -0.0746 0.8386 -0.4703 - 1094CDL2 H9R 1002 10.398 6.260 17.440 -0.0390 0.2151 -0.8998 - 1094CDL2 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1.8244 -1.1396 - 1094CDL2 H15S 1019 10.185 6.761 16.805 -0.2551 -1.3880 0.8449 - 1094CDL2 CC16 1020 10.349 6.890 16.768 0.8022 -0.3988 -0.7252 - 1094CDL2 H16R 1021 10.455 6.876 16.736 0.7746 -1.1287 -0.4735 - 1094CDL2 H16S 1022 10.356 6.958 16.856 0.0713 1.3945 -2.0344 - 1094CDL2 CC17 1023 10.266 6.964 16.662 0.4530 0.1161 -0.1027 - 1094CDL2 H17R 1024 10.182 7.022 16.705 0.6794 -1.0996 1.9669 - 1094CDL2 H17S 1025 10.320 7.053 16.623 1.0680 -0.4111 -0.4744 - 1094CDL2 CC18 1026 10.212 6.882 16.544 -0.2536 0.2687 0.1074 - 1094CDL2 H18R 1027 10.145 6.801 16.580 -0.3335 0.4752 0.4240 - 1094CDL2 H18S 1028 10.162 6.950 16.473 -0.0022 1.4041 1.0230 - 1094CDL2 H18T 1029 10.303 6.845 16.491 0.8882 -0.0570 2.2451 - 1094CDL2 CD3 1030 10.103 5.960 18.113 0.0356 0.0030 0.0070 - 1094CDL2 H3X 1031 10.056 5.875 18.168 1.5751 -0.2893 0.8870 - 1094CDL2 H3Y 1032 10.022 6.026 18.077 -0.2253 -1.5053 -2.1431 - 1094CDL2 CD4 1033 10.161 5.917 17.979 -0.2446 -0.0968 -0.0846 - 1094CDL2 H4X 1034 10.254 5.861 18.004 -0.9747 -1.4744 -0.4352 - 1094CDL2 H4Y 1035 10.090 5.843 17.937 0.2219 -1.4230 1.4592 - 1094CDL2 CD5 1036 10.182 6.018 17.865 -0.0018 0.8675 0.8109 - 1094CDL2 H5X 1037 10.253 6.098 17.893 -0.6850 1.1629 1.7179 - 1094CDL2 H5Y 1038 10.083 6.068 17.858 0.5631 1.8459 0.0613 - 1094CDL2 CD6 1039 10.217 5.947 17.734 -0.9347 0.4824 0.7620 - 1094CDL2 H6X 1040 10.253 6.028 17.667 1.4837 -0.4791 0.8870 - 1094CDL2 H6Y 1041 10.302 5.877 17.749 -2.1268 -1.2512 -0.5382 - 1094CDL2 CD7 1042 10.098 5.875 17.671 -0.4004 0.3085 -0.0659 - 1094CDL2 H7X 1043 10.077 5.779 17.724 2.2082 -0.0559 0.3401 - 1094CDL2 H7Y 1044 10.010 5.941 17.687 -1.7303 -1.5889 0.5838 - 1094CDL2 CD8 1045 10.116 5.844 17.523 -0.2684 0.1244 -0.0002 - 1094CDL2 H8X 1046 10.175 5.750 17.519 0.5371 0.6016 0.6002 - 1094CDL2 H8Y 1047 10.012 5.831 17.487 -0.7290 -0.6126 1.6134 - 1094CDL2 CD9 1048 10.167 5.953 17.433 0.1005 0.2664 0.3678 - 1094CDL2 H9X 1049 10.133 6.053 17.465 -2.1233 -0.2633 -0.3016 - 1094CDL2 CD10 1050 10.247 5.944 17.325 0.2440 -0.5443 0.5423 - 1094CDL2 H10X 1051 10.263 6.038 17.270 -1.7126 -1.4043 -1.4943 - 1094CDL2 CD11 1052 10.299 5.816 17.269 0.4663 0.0504 -0.6251 - 1094CDL2 H11X 1053 10.406 5.832 17.244 0.4670 0.4212 -0.4024 - 1094CDL2 H11Y 1054 10.298 5.736 17.347 0.6222 -0.6633 -1.3585 - 1094CDL2 CD12 1055 10.211 5.769 17.154 -0.0117 0.1310 -0.2919 - 1094CDL2 H12X 1056 10.121 5.727 17.205 2.8283 -3.7194 1.6541 - 1094CDL2 H12Y 1057 10.173 5.849 17.087 0.2637 -0.3915 -1.0866 - 1094CDL2 CD13 1058 10.272 5.656 17.071 0.3274 0.3747 -0.3760 - 1094CDL2 H13X 1059 10.364 5.676 17.011 0.1494 -0.4790 -0.9576 - 1094CDL2 H13Y 1060 10.300 5.580 17.147 -1.0443 -0.0006 -0.2497 - 1094CDL2 CD14 1061 10.163 5.596 16.982 -0.2465 0.2206 0.4573 - 1094CDL2 H14X 1062 10.074 5.577 17.046 -1.3334 -0.4987 -1.2694 - 1094CDL2 H14Y 1063 10.124 5.674 16.913 -1.0245 0.8422 1.5752 - 1094CDL2 CD15 1064 10.203 5.473 16.901 -0.1401 0.6108 -0.1018 - 1094CDL2 H15X 1065 10.241 5.396 16.971 -0.9285 0.7453 0.4775 - 1094CDL2 H15Y 1066 10.279 5.515 16.830 0.9212 -0.2956 0.5080 - 1094CDL2 CD16 1067 10.078 5.420 16.831 0.0752 -0.1547 0.0886 - 1094CDL2 H16X 1068 10.014 5.366 16.903 0.3042 1.1225 1.2495 - 1094CDL2 H16Y 1069 10.025 5.507 16.785 1.8908 1.5466 1.2233 - 1094CDL2 CD17 1070 10.112 5.312 16.728 0.0469 -0.0408 -0.0443 - 1094CDL2 H17X 1071 10.021 5.274 16.678 -0.7172 3.2120 -1.1642 - 1094CDL2 H17Y 1072 10.152 5.217 16.772 -0.1053 -0.3793 -0.6689 - 1094CDL2 CD18 1073 10.207 5.358 16.618 -0.0138 0.2776 0.0234 - 1094CDL2 H18X 1074 10.190 5.294 16.528 -1.0918 1.6690 -0.7769 - 1094CDL2 H18Y 1075 10.312 5.355 16.652 0.2868 -2.2486 -1.1192 - 1094CDL2 H18Z 1076 10.182 5.463 16.589 1.8381 0.7511 0.1669 - 1095CDL2 C3 1077 4.828 5.056 17.277 0.3218 -0.4637 0.5254 - 1095CDL2 HG31 1078 4.870 5.009 17.368 1.3545 2.1989 1.4611 - 1095CDL2 HG32 1079 4.731 5.011 17.250 0.1348 0.2529 -0.0053 - 1095CDL2 P3 1080 5.063 5.076 17.165 0.4464 -0.2765 -0.3444 - 1095CDL2 OP33 1081 5.117 5.068 17.303 -0.0125 0.0509 -0.1361 - 1095CDL2 OP34 1082 5.078 5.207 17.097 0.1736 -0.0529 0.0193 - 1095CDL2 OP31 1083 4.910 5.031 17.162 0.1168 0.8181 0.0997 - 1095CDL2 OP32 1084 5.135 4.960 17.083 0.2771 -0.6483 0.0385 - 1095CDL2 C31 1085 5.102 4.947 16.944 0.3780 -0.3613 -0.0227 - 1095CDL2 H31J 1086 5.110 5.042 16.888 0.0832 -0.8742 -0.9341 - 1095CDL2 H31K 1087 5.003 4.900 16.926 -0.3365 1.1650 -0.0581 - 1095CDL2 C2 1088 4.801 5.202 17.318 0.5491 -0.3383 0.2494 - 1095CDL2 HG22 1089 4.781 5.263 17.228 -1.1330 -1.1211 0.0991 - 1095CDL2 OG12 1090 4.896 5.273 17.396 0.1060 0.3946 0.1412 - 1095CDL2 HO12 1091 4.841 5.330 17.450 0.2604 0.5545 0.1264 - 1095CDL2 C1 1092 4.669 5.201 17.397 0.4800 0.5657 0.1505 - 1095CDL2 HG11 1093 4.597 5.158 17.324 1.0363 1.0697 -0.6901 - 1095CDL2 HG12 1094 4.680 5.142 17.491 -0.7679 1.2241 0.7259 - 1095CDL2 P1 1095 4.488 5.405 17.406 -0.2377 0.3845 -0.2591 - 1095CDL2 OP13 1096 4.478 5.507 17.513 0.1120 0.1785 -0.0297 - 1095CDL2 OP14 1097 4.377 5.307 17.395 0.3263 -0.2642 -0.1544 - 1095CDL2 OP11 1098 4.631 5.336 17.423 -0.3145 0.3374 0.2259 - 1095CDL2 OP12 1099 4.514 5.476 17.265 -0.3485 0.7717 -0.0853 - 1095CDL2 C11 1100 4.521 5.400 17.143 0.0627 0.3407 0.2021 - 1095CDL2 H11J 1101 4.512 5.291 17.162 -1.5056 0.3528 -0.4931 - 1095CDL2 H11K 1102 4.434 5.424 17.079 1.2011 0.9973 -1.1151 - 1095CDL2 C12 1103 4.651 5.439 17.070 0.1509 -0.3244 0.0073 - 1095CDL2 H12J 1104 4.736 5.446 17.141 0.3682 -1.5502 -0.1448 - 1095CDL2 O12 1105 4.618 5.564 17.007 -0.3242 -0.8522 -0.8078 - 1095CDL2 CA1 1106 4.715 5.617 16.933 -0.1695 -0.4096 -0.2852 - 1095CDL2 OA1 1107 4.835 5.592 16.930 -0.1426 -0.3532 0.2194 - 1095CDL2 CA2 1108 4.647 5.724 16.848 0.4853 0.2814 0.0415 - 1095CDL2 H2A 1109 4.537 5.712 16.855 0.5541 0.7339 1.9101 - 1095CDL2 H2B 1110 4.680 5.819 16.896 0.7932 0.4449 -0.4859 - 1095CDL2 C13 1111 4.699 5.332 16.972 0.5853 -0.3922 0.2798 - 1095CDL2 H13J 1112 4.644 5.339 16.875 -0.8869 0.0695 1.1416 - 1095CDL2 H13K 1113 4.805 5.358 16.953 0.7243 -0.9991 0.1892 - 1095CDL2 O13 1114 4.696 5.201 17.030 0.0395 -0.3735 0.2842 - 1095CDL2 CB1 1115 4.693 5.088 16.958 0.5376 -0.1928 -0.0226 - 1095CDL2 OB1 1116 4.637 4.985 16.990 -0.0759 -0.0282 -0.5544 - 1095CDL2 CB2 1117 4.782 5.104 16.836 0.5622 0.0651 0.0345 - 1095CDL2 H2D 1118 4.874 5.158 16.864 2.0081 -1.9486 -0.8026 - 1095CDL2 H2E 1119 4.728 5.174 16.769 0.9905 1.1466 0.8168 - 1095CDL2 C32 1120 5.213 4.862 16.880 -0.0108 -0.7959 -0.1128 - 1095CDL2 H32J 1121 5.305 4.925 16.870 -0.3105 -0.2506 0.6007 - 1095CDL2 O32 1122 5.177 4.817 16.749 -0.3396 0.2457 -0.3886 - 1095CDL2 CC1 1123 5.212 4.893 16.645 0.6594 0.2484 -0.0561 - 1095CDL2 OC1 1124 5.242 5.011 16.655 -0.6010 0.5370 0.4348 - 1095CDL2 CC2 1125 5.192 4.818 16.515 0.6388 -0.3695 0.3028 - 1095CDL2 H2R 1126 5.112 4.876 16.464 -0.4203 -1.0258 1.2313 - 1095CDL2 H2S 1127 5.290 4.824 16.462 0.1146 -1.7770 -0.8375 - 1095CDL2 C33 1128 5.250 4.735 16.958 0.9129 -0.2054 0.4265 - 1095CDL2 H33J 1129 5.320 4.774 17.035 1.8128 0.4380 -0.7223 - 1095CDL2 H33K 1130 5.159 4.702 17.013 -0.2443 1.4918 -0.5044 - 1095CDL2 O33 1131 5.322 4.635 16.884 0.2995 -0.1424 -0.2695 - 1095CDL2 CD1 1132 5.251 4.524 16.862 0.1292 0.0227 -0.5402 - 1095CDL2 OD1 1133 5.139 4.503 16.904 0.2782 -0.0673 -0.1918 - 1095CDL2 CD2 1134 5.324 4.432 16.765 0.1811 0.1669 -0.6336 - 1095CDL2 H2X 1135 5.417 4.399 16.816 1.0733 0.7579 -1.8599 - 1095CDL2 H2Y 1136 5.356 4.488 16.674 0.4048 0.0781 -0.6220 - 1095CDL2 CA3 1137 4.694 5.732 16.703 -0.0788 0.1688 -0.1343 - 1095CDL2 H3A 1138 4.785 5.668 16.698 -0.6585 -0.8147 1.8501 - 1095CDL2 H3B 1139 4.730 5.834 16.677 -1.6470 0.4213 -1.3401 - 1095CDL2 CA4 1140 4.588 5.688 16.602 -0.0651 0.4618 -0.2917 - 1095CDL2 H4A 1141 4.534 5.595 16.631 0.7455 0.1744 0.2804 - 1095CDL2 H4B 1142 4.512 5.766 16.578 0.3221 1.0959 0.5098 - 1095CDL2 CA5 1143 4.658 5.659 16.470 0.3657 -0.1270 0.0658 - 1095CDL2 H5A 1144 4.721 5.748 16.447 1.0920 -1.1417 -1.9267 - 1095CDL2 H5B 1145 4.736 5.584 16.497 -0.0472 0.4614 2.8895 - 1095CDL2 CA6 1146 4.561 5.620 16.358 0.1655 0.5551 0.0054 - 1095CDL2 H6A 1147 4.491 5.544 16.399 1.4308 0.0658 1.2665 - 1095CDL2 H6B 1148 4.504 5.713 16.333 0.8069 0.0366 -3.2729 - 1095CDL2 CA7 1149 4.632 5.558 16.238 -0.0745 -0.1569 0.2433 - 1095CDL2 H7A 1150 4.734 5.601 16.232 0.3422 -1.3713 -1.5312 - 1095CDL2 H7B 1151 4.642 5.451 16.269 -1.4006 -0.9199 -1.9452 - 1095CDL2 CA8 1152 4.555 5.575 16.107 -0.2206 -0.0679 0.3505 - 1095CDL2 H8A 1153 4.446 5.562 16.125 -0.1437 0.8156 1.5110 - 1095CDL2 H8B 1154 4.553 5.683 16.080 -1.2938 0.1668 1.3776 - 1095CDL2 CA9 1155 4.596 5.476 16.002 0.4253 0.1307 0.4089 - 1095CDL2 H9A 1156 4.558 5.373 16.013 2.2979 -0.6190 -0.0988 - 1095CDL2 CA10 1157 4.677 5.502 15.898 -0.3709 0.1090 -0.2249 - 1095CDL2 H10A 1158 4.706 5.419 15.832 -0.7189 0.8760 -1.3238 - 1095CDL2 CA11 1159 4.740 5.631 15.857 0.1741 0.0117 0.3128 - 1095CDL2 H11A 1160 4.851 5.622 15.852 0.0893 -0.2061 -1.3785 - 1095CDL2 H11B 1161 4.717 5.707 15.935 -1.7019 0.4821 -0.7045 - 1095CDL2 CA12 1162 4.711 5.682 15.715 0.1268 0.8091 0.5955 - 1095CDL2 H12A 1163 4.602 5.691 15.696 0.9259 2.3213 -3.2804 - 1095CDL2 H12B 1164 4.759 5.609 15.646 0.4795 1.8405 -0.2413 - 1095CDL2 CA13 1165 4.760 5.823 15.683 0.6493 0.4116 -0.3319 - 1095CDL2 H13A 1166 4.869 5.813 15.699 0.2652 -0.8010 1.5685 - 1095CDL2 H13B 1167 4.709 5.896 15.749 -0.9788 -1.7836 0.8328 - 1095CDL2 CA14 1168 4.732 5.867 15.539 -0.2458 0.4166 -0.1609 - 1095CDL2 H14A 1169 4.784 5.964 15.523 1.3610 -0.7059 -1.7018 - 1095CDL2 H14B 1170 4.779 5.796 15.468 -2.0969 0.8455 -1.8160 - 1095CDL2 CA15 1171 4.584 5.889 15.507 -0.4483 -0.2114 0.3532 - 1095CDL2 H15A 1172 4.522 5.798 15.525 -0.5575 -0.0895 0.5877 - 1095CDL2 H15B 1173 4.576 5.912 15.399 0.7876 0.3239 0.3775 - 1095CDL2 CA16 1174 4.517 6.001 15.588 -0.4912 -0.0338 0.0769 - 1095CDL2 H16A 1175 4.408 6.004 15.567 0.4970 0.2073 -5.1536 - 1095CDL2 H16B 1176 4.524 5.986 15.698 -0.3644 -0.3436 0.0309 - 1095CDL2 CA17 1177 4.573 6.139 15.554 -0.1563 -0.2344 -0.1998 - 1095CDL2 H17A 1178 4.674 6.162 15.596 -0.8884 1.6086 0.5635 - 1095CDL2 H17B 1179 4.589 6.140 15.444 1.7746 -1.1330 0.0717 - 1095CDL2 CA18 1180 4.474 6.248 15.594 0.2979 0.0906 0.0641 - 1095CDL2 H18A 1181 4.377 6.229 15.544 -0.4435 0.6403 1.2968 - 1095CDL2 H18B 1182 4.463 6.236 15.704 4.3368 -0.5283 0.4146 - 1095CDL2 H18C 1183 4.509 6.346 15.556 0.1404 0.6323 1.3116 - 1095CDL2 CB3 1184 4.804 4.970 16.765 -0.4573 0.0079 -0.1968 - 1095CDL2 H3D 1185 4.711 4.923 16.725 -0.7486 0.7834 -0.4087 - 1095CDL2 H3E 1186 4.840 4.894 16.837 -2.4547 -0.0042 0.8214 - 1095CDL2 CB4 1187 4.893 4.977 16.641 0.1018 0.0318 0.2314 - 1095CDL2 H4D 1188 4.923 4.874 16.610 -1.4195 -0.2894 -0.1531 - 1095CDL2 H4E 1189 4.988 5.035 16.654 -0.6639 1.4245 -0.3689 - 1095CDL2 CB5 1190 4.817 5.036 16.523 -0.0620 0.2084 0.4169 - 1095CDL2 H5D 1191 4.826 5.147 16.530 1.0753 0.0607 1.2528 - 1095CDL2 H5E 1192 4.708 5.014 16.530 0.2950 -0.9453 2.3046 - 1095CDL2 CB6 1193 4.879 4.988 16.392 -0.2802 -0.2855 0.5041 - 1095CDL2 H6D 1194 4.885 4.877 16.382 -0.1501 -0.1607 -0.9389 - 1095CDL2 H6E 1195 4.983 5.027 16.386 -1.7269 3.1498 -2.5408 - 1095CDL2 CB7 1196 4.792 5.031 16.274 0.3537 -0.1943 0.0718 - 1095CDL2 H7D 1197 4.802 5.141 16.265 -0.0833 -0.3493 -2.4568 - 1095CDL2 H7E 1198 4.687 5.002 16.295 -0.7512 1.8301 -2.5480 - 1095CDL2 CB8 1199 4.816 4.962 16.140 -0.0910 -0.3546 0.0678 - 1095CDL2 H8D 1200 4.925 4.964 16.120 0.2393 -0.0747 1.9506 - 1095CDL2 H8E 1201 4.797 4.855 16.164 -0.0606 -0.7189 -1.4866 - 1095CDL2 CB9 1202 4.724 5.006 16.030 0.4069 0.2471 -0.1011 - 1095CDL2 H9D 1203 4.616 5.006 16.051 0.5136 1.0117 0.4387 - 1095CDL2 CB10 1204 4.760 5.035 15.904 -0.4039 -0.3553 -0.4833 - 1095CDL2 H10D 1205 4.680 5.070 15.837 -0.9585 -0.2652 0.2384 - 1095CDL2 CB11 1206 4.896 5.056 15.843 -0.0264 -0.1279 0.4325 - 1095CDL2 H11D 1207 4.983 5.020 15.902 -0.4739 -1.4339 0.2913 - 1095CDL2 H11E 1208 4.907 4.996 15.750 -0.0808 0.6486 -0.0794 - 1095CDL2 CB12 1209 4.920 5.202 15.803 -0.2357 -0.0502 0.5787 - 1095CDL2 H12D 1210 4.903 5.268 15.891 -0.5690 -0.9831 1.2313 - 1095CDL2 H12E 1211 4.848 5.230 15.724 0.5077 0.8269 0.2133 - 1095CDL2 CB13 1212 5.061 5.231 15.752 -0.4332 0.0502 0.0991 - 1095CDL2 H13D 1213 5.134 5.185 15.822 -1.3811 0.0483 1.0831 - 1095CDL2 H13E 1214 5.083 5.184 15.654 -0.5659 0.1675 0.0139 - 1095CDL2 CB14 1215 5.083 5.382 15.740 0.0741 -0.0200 0.1197 - 1095CDL2 H14D 1216 5.050 5.427 15.836 0.2835 0.6387 -0.1183 - 1095CDL2 H14E 1217 5.190 5.404 15.718 0.5138 -1.9040 0.4182 - 1095CDL2 CB15 1218 5.004 5.455 15.630 0.7208 0.1644 -0.2190 - 1095CDL2 H15D 1219 5.016 5.565 15.635 -0.8127 0.3279 -0.1232 - 1095CDL2 H15E 1220 4.895 5.441 15.647 1.0247 -0.8677 0.9473 - 1095CDL2 CB16 1221 5.040 5.414 15.487 0.0699 -0.9480 -0.0772 - 1095CDL2 H16D 1222 5.149 5.427 15.472 0.2662 0.2077 2.2677 - 1095CDL2 H16E 1223 5.015 5.310 15.459 2.5739 -2.1440 2.0216 - 1095CDL2 CB17 1224 4.973 5.516 15.394 0.2001 -0.6813 0.1272 - 1095CDL2 H17D 1225 4.867 5.505 15.425 0.5812 -0.1868 1.6113 - 1095CDL2 H17E 1226 5.009 5.618 15.418 -1.2632 -0.5058 1.5261 - 1095CDL2 CB18 1227 4.994 5.494 15.244 -0.3654 0.2121 -0.0858 - 1095CDL2 H18D 1228 5.099 5.500 15.208 -0.6041 -0.3183 -0.8609 - 1095CDL2 H18E 1229 4.934 5.575 15.197 -2.7563 -0.7050 1.3220 - 1095CDL2 H18F 1230 4.956 5.392 15.223 -0.2974 -0.0251 0.9379 - 1095CDL2 CC3 1231 5.157 4.669 16.521 -0.5467 -0.1180 -0.4111 - 1095CDL2 H3R 1232 5.227 4.620 16.592 0.5893 -0.1882 -1.5812 - 1095CDL2 H3S 1233 5.053 4.660 16.561 -0.0450 -0.4261 0.8388 - 1095CDL2 CC4 1234 5.162 4.602 16.384 -0.3337 -0.5964 -0.1722 - 1095CDL2 H4R 1235 5.148 4.492 16.389 -0.1745 -0.6043 0.0742 - 1095CDL2 H4S 1236 5.267 4.615 16.349 -0.2528 0.3402 0.4021 - 1095CDL2 CC5 1237 5.061 4.672 16.293 -0.1354 0.1936 0.2374 - 1095CDL2 H5R 1238 5.101 4.770 16.260 0.8511 0.5180 2.3767 - 1095CDL2 H5S 1239 4.969 4.694 16.350 -0.4742 0.6396 -0.4850 - 1095CDL2 CC6 1240 5.037 4.589 16.167 0.8148 -0.0274 0.1749 - 1095CDL2 H6R 1241 5.136 4.555 16.129 1.4883 0.8117 1.1944 - 1095CDL2 H6S 1242 4.980 4.496 16.190 1.1613 -0.8037 -2.0707 - 1095CDL2 CC7 1243 4.962 4.661 16.055 -0.1149 -0.8241 0.2879 - 1095CDL2 H7R 1244 4.854 4.661 16.080 0.3337 -2.5050 2.1996 - 1095CDL2 H7S 1245 5.001 4.765 16.045 -1.4047 -0.3522 0.1792 - 1095CDL2 CC8 1246 4.977 4.590 15.920 -0.2197 0.6916 -0.5221 - 1095CDL2 H8R 1247 4.889 4.614 15.857 0.7675 2.1920 -1.3278 - 1095CDL2 H8S 1248 4.977 4.480 15.929 -1.2972 0.6934 -0.4533 - 1095CDL2 CC9 1249 5.100 4.626 15.841 -0.0414 0.5129 -0.3194 - 1095CDL2 H9R 1250 5.176 4.661 15.912 -0.0820 -0.8877 0.4303 - 1095CDL2 CC10 1251 5.118 4.646 15.710 0.5620 0.2572 -0.2851 - 1095CDL2 H10R 1252 5.217 4.675 15.674 0.9126 0.7927 1.1014 - 1095CDL2 CC11 1253 5.011 4.622 15.607 0.0425 0.7073 0.1467 - 1095CDL2 H11R 1254 4.953 4.710 15.572 -0.9922 -0.1814 -0.3830 - 1095CDL2 H11S 1255 4.936 4.553 15.651 1.6505 -0.8201 0.5232 - 1095CDL2 CC12 1256 5.071 4.564 15.479 -0.0068 -0.3004 0.5755 - 1095CDL2 H12R 1257 5.126 4.475 15.518 2.0420 0.6914 -0.0127 - 1095CDL2 H12S 1258 5.145 4.641 15.447 2.6512 -2.7336 0.7746 - 1095CDL2 CC13 1259 4.971 4.522 15.371 0.7036 0.2305 -0.2906 - 1095CDL2 H13R 1260 4.902 4.608 15.356 0.5303 0.0394 -0.5781 - 1095CDL2 H13S 1261 4.913 4.436 15.410 1.3629 0.0161 0.2115 - 1095CDL2 CC14 1262 5.030 4.505 15.231 0.5286 0.2722 -0.3708 - 1095CDL2 H14R 1263 5.076 4.601 15.198 0.9086 -0.2635 -1.4056 - 1095CDL2 H14S 1264 5.105 4.423 15.238 0.7628 0.4346 -1.0278 - 1095CDL2 CC15 1265 4.916 4.471 15.135 0.3680 0.4220 -0.2301 - 1095CDL2 H15R 1266 4.846 4.556 15.122 -0.6836 -0.2062 1.2956 - 1095CDL2 H15S 1267 4.857 4.381 15.165 -1.7080 1.6301 -0.6652 - 1095CDL2 CC16 1268 4.973 4.446 14.995 0.1765 -0.5351 -0.1401 - 1095CDL2 H16R 1269 5.053 4.369 15.000 0.3036 -0.4672 -1.0590 - 1095CDL2 H16S 1270 5.021 4.542 14.966 -0.6465 -0.0444 0.1183 - 1095CDL2 CC17 1271 4.877 4.410 14.881 0.0353 0.4597 -0.3516 - 1095CDL2 H17R 1272 4.783 4.469 14.887 0.9735 1.8666 0.7699 - 1095CDL2 H17S 1273 4.936 4.439 14.792 1.0859 -0.7095 -0.0442 - 1095CDL2 CC18 1274 4.842 4.261 14.873 -0.0383 0.4619 -0.1305 - 1095CDL2 H18R 1275 4.929 4.197 14.847 -0.2713 0.2405 -0.3645 - 1095CDL2 H18S 1276 4.786 4.226 14.962 0.7399 -0.4024 0.0195 - 1095CDL2 H18T 1277 4.772 4.248 14.787 0.7855 0.6069 -0.8141 - 1095CDL2 CD3 1278 5.243 4.306 16.733 0.1765 0.0491 -0.1655 - 1095CDL2 H3X 1279 5.196 4.265 16.824 -0.2671 -0.3334 -0.5705 - 1095CDL2 H3Y 1280 5.170 4.323 16.651 -0.7600 -1.5998 0.3433 - 1095CDL2 CD4 1281 5.333 4.191 16.688 0.3672 0.0880 0.1122 - 1095CDL2 H4X 1282 5.405 4.180 16.771 0.0772 1.0535 0.4932 - 1095CDL2 H4Y 1283 5.279 4.094 16.680 0.6282 -0.0293 -0.2735 - 1095CDL2 CD5 1284 5.411 4.218 16.559 -0.1975 -0.1045 -0.2660 - 1095CDL2 H5X 1285 5.471 4.312 16.567 -0.8524 0.1841 1.3555 - 1095CDL2 H5Y 1286 5.484 4.135 16.555 1.8836 1.7867 -1.9227 - 1095CDL2 CD6 1287 5.326 4.223 16.432 -0.6045 0.0008 -0.0056 - 1095CDL2 H6X 1288 5.254 4.139 16.422 0.0075 -0.4852 -0.2511 - 1095CDL2 H6Y 1289 5.262 4.314 16.435 0.7755 0.9627 0.4411 - 1095CDL2 CD7 1290 5.430 4.226 16.320 -0.6502 0.1690 -0.0389 - 1095CDL2 H7X 1291 5.515 4.165 16.357 -1.7122 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-0.2691 - 1095CDL2 H18Z 1324 5.703 4.148 15.192 1.8948 1.5188 1.5530 - 1096CDL2 C3 1325 15.116 9.648 18.240 0.6918 0.5165 0.0373 - 1096CDL2 HG31 1326 15.035 9.585 18.197 0.7456 0.4270 0.0758 - 1096CDL2 HG32 1327 15.157 9.588 18.324 -1.4648 1.0984 1.4833 - 1096CDL2 P3 1328 15.373 9.672 18.162 -0.1217 -0.3031 0.0035 - 1096CDL2 OP33 1329 15.411 9.709 18.300 0.3824 0.2762 -0.2953 - 1096CDL2 OP34 1330 15.422 9.539 18.117 0.0041 -0.3225 0.1959 - 1096CDL2 OP31 1331 15.215 9.671 18.138 -0.0229 0.3524 -0.6894 - 1096CDL2 OP32 1332 15.422 9.786 18.061 0.4048 -0.6938 -0.1893 - 1096CDL2 C31 1333 15.526 9.765 17.966 0.1788 -0.4811 -0.4863 - 1096CDL2 H31J 1334 15.621 9.755 18.022 -0.0486 1.9526 0.3018 - 1096CDL2 H31K 1335 15.516 9.661 17.926 0.4803 -1.0875 0.9993 - 1096CDL2 C2 1336 15.041 9.774 18.287 -0.1160 -0.0650 0.3048 - 1096CDL2 HG22 1337 15.107 9.840 18.347 0.4366 0.3707 -0.7769 - 1096CDL2 OG12 1338 14.925 9.745 18.363 -0.1271 -0.0994 0.2984 - 1096CDL2 HO12 1339 14.858 9.762 18.296 -0.0740 0.5102 0.3987 - 1096CDL2 C1 1340 14.980 9.852 18.169 0.0003 0.1079 0.3563 - 1096CDL2 HG11 1341 15.064 9.880 18.102 -0.0646 1.1785 0.7215 - 1096CDL2 HG12 1342 14.907 9.783 18.124 -0.8311 -0.2167 2.2097 - 1096CDL2 P1 1343 14.765 9.998 18.226 0.5198 -0.0594 -0.1772 - 1096CDL2 OP13 1344 14.697 9.869 18.251 0.3811 0.0865 0.1647 - 1096CDL2 OP14 1345 14.734 10.115 18.311 0.1598 0.0518 -0.4666 - 1096CDL2 OP11 1346 14.922 9.968 18.231 0.5648 0.2967 0.5282 - 1096CDL2 OP12 1347 14.746 10.035 18.071 0.0712 -0.2777 -0.1773 - 1096CDL2 C11 1348 14.791 10.157 18.013 0.8284 -0.5041 -0.0556 - 1096CDL2 H11J 1349 14.902 10.156 18.005 0.8620 0.8217 0.1386 - 1096CDL2 H11K 1350 14.760 10.243 18.076 -0.6595 -1.2511 0.2217 - 1096CDL2 C12 1351 14.734 10.187 17.873 0.3409 0.2070 0.2998 - 1096CDL2 H12J 1352 14.650 10.115 17.862 -0.5221 1.3333 -0.5588 - 1096CDL2 O12 1353 14.823 10.160 17.765 0.3392 0.3489 0.2654 - 1096CDL2 CA1 1354 14.901 10.263 17.730 0.0773 0.5339 0.2581 - 1096CDL2 OA1 1355 14.915 10.368 17.791 0.3550 0.4763 0.3035 - 1096CDL2 CA2 1356 14.963 10.229 17.596 -0.2323 0.4741 0.1181 - 1096CDL2 H2A 1357 14.881 10.213 17.523 1.1435 -0.0914 -1.3100 - 1096CDL2 H2B 1358 15.013 10.130 17.607 -2.7564 -0.7107 0.9299 - 1096CDL2 C13 1359 14.653 10.318 17.871 -0.4078 -0.2586 -0.1580 - 1096CDL2 H13J 1360 14.558 10.301 17.926 1.5513 -2.2285 2.6605 - 1096CDL2 H13K 1361 14.713 10.389 17.932 1.2828 -1.1296 -0.8084 - 1096CDL2 O13 1362 14.622 10.358 17.738 0.0596 -0.0483 -0.1949 - 1096CDL2 CB1 1363 14.584 10.486 17.732 0.5685 0.1295 0.1541 - 1096CDL2 OB1 1364 14.559 10.560 17.825 0.3613 0.0003 0.1920 - 1096CDL2 CB2 1365 14.572 10.521 17.584 0.1533 -0.2951 0.0820 - 1096CDL2 H2D 1366 14.590 10.628 17.563 -2.1466 0.5048 2.1078 - 1096CDL2 H2E 1367 14.647 10.473 17.518 2.7102 1.5096 1.7088 - 1096CDL2 C32 1368 15.531 9.878 17.862 0.0033 0.0178 0.0600 - 1096CDL2 H32J 1369 15.491 9.971 17.908 1.5892 -0.4228 2.3031 - 1096CDL2 O32 1370 15.444 9.845 17.753 -0.2161 0.4069 0.1168 - 1096CDL2 CC1 1371 15.375 9.937 17.685 0.1040 0.3192 -0.3304 - 1096CDL2 OC1 1372 15.367 10.054 17.717 0.7188 0.1591 0.4207 - 1096CDL2 CC2 1373 15.298 9.868 17.573 0.5273 0.1657 -0.5179 - 1096CDL2 H2R 1374 15.347 9.769 17.557 1.3895 0.3008 1.2558 - 1096CDL2 H2S 1375 15.198 9.844 17.614 0.7574 -1.2214 -0.7682 - 1096CDL2 C33 1376 15.676 9.903 17.817 0.1279 0.5003 0.7121 - 1096CDL2 H33J 1377 15.708 9.825 17.745 -0.9678 -0.5867 1.4008 - 1096CDL2 H33K 1378 15.731 9.899 17.913 -0.8081 0.2781 1.2371 - 1096CDL2 O33 1379 15.684 10.033 17.757 -0.5204 0.3851 0.3417 - 1096CDL2 CD1 1380 15.792 10.051 17.681 -0.1518 -0.0060 0.7688 - 1096CDL2 OD1 1381 15.885 9.973 17.666 0.0615 0.3803 0.1032 - 1096CDL2 CD2 1382 15.749 10.160 17.584 0.5953 -0.0612 0.3743 - 1096CDL2 H2X 1383 15.638 10.167 17.587 0.5596 -0.6400 0.2757 - 1096CDL2 H2Y 1384 15.785 10.255 17.629 -0.6519 -0.0933 1.4550 - 1096CDL2 CA3 1385 15.062 10.332 17.540 0.2664 -0.2853 -0.3719 - 1096CDL2 H3A 1386 15.123 10.281 17.462 1.0113 2.1895 -1.4026 - 1096CDL2 H3B 1387 15.127 10.373 17.619 -1.2909 1.1071 0.1971 - 1096CDL2 CA4 1388 14.989 10.440 17.460 -0.0455 -0.0019 0.2670 - 1096CDL2 H4A 1389 15.054 10.526 17.433 -0.7541 0.5478 0.3321 - 1096CDL2 H4B 1390 14.902 10.475 17.520 -1.2880 -1.0257 -0.9302 - 1096CDL2 CA5 1391 14.925 10.392 17.330 0.7672 -0.0420 -0.1002 - 1096CDL2 H5A 1392 15.008 10.353 17.268 2.4262 3.7127 -0.2650 - 1096CDL2 H5B 1393 14.856 10.307 17.347 0.7958 0.2002 1.2203 - 1096CDL2 CA6 1394 14.844 10.494 17.248 -0.3658 -0.3463 0.6307 - 1096CDL2 H6A 1395 14.918 10.568 17.212 -1.9928 1.3982 0.8488 - 1096CDL2 H6B 1396 14.780 10.553 17.318 3.1481 0.7157 2.9846 - 1096CDL2 CA7 1397 14.761 10.440 17.131 0.6218 0.2605 -0.3577 - 1096CDL2 H7A 1398 14.673 10.383 17.166 0.6609 0.4460 0.0294 - 1096CDL2 H7B 1399 14.814 10.376 17.058 0.0831 0.0853 -0.5866 - 1096CDL2 CA8 1400 14.710 10.551 17.039 0.2613 0.2426 -0.1907 - 1096CDL2 H8A 1401 14.653 10.610 17.115 0.9070 -1.1251 1.3748 - 1096CDL2 H8B 1402 14.789 10.620 17.003 -0.3122 -0.4492 -2.7402 - 1096CDL2 CA9 1403 14.618 10.524 16.923 0.2116 0.2759 -0.1654 - 1096CDL2 H9A 1404 14.513 10.510 16.951 0.5383 1.4432 1.6316 - 1096CDL2 CA10 1405 14.644 10.526 16.792 0.0280 0.6911 -0.1875 - 1096CDL2 H10A 1406 14.562 10.505 16.721 -1.6144 -0.3851 2.0183 - 1096CDL2 CA11 1407 14.779 10.536 16.727 0.2074 -0.0636 0.0484 - 1096CDL2 H11A 1408 14.831 10.440 16.707 -2.3615 -1.4370 0.0056 - 1096CDL2 H11B 1409 14.848 10.597 16.790 -1.6921 2.3521 -0.1986 - 1096CDL2 CA12 1410 14.778 10.624 16.602 -0.4673 0.0496 0.1361 - 1096CDL2 H12A 1411 14.718 10.718 16.602 -1.6093 -0.6745 -0.5827 - 1096CDL2 H12B 1412 14.728 10.564 16.522 -0.2249 0.6675 -0.4877 - 1096CDL2 CA13 1413 14.918 10.665 16.555 -0.6784 0.6385 -0.0008 - 1096CDL2 H13A 1414 14.989 10.594 16.602 -2.4469 -0.1117 1.5423 - 1096CDL2 H13B 1415 14.930 10.771 16.584 2.6862 0.6630 -1.5146 - 1096CDL2 CA14 1416 14.936 10.662 16.403 -0.3936 -0.5113 0.0378 - 1096CDL2 H14A 1417 15.041 10.686 16.375 0.7026 -2.5037 2.3269 - 1096CDL2 H14B 1418 14.919 10.556 16.375 0.8136 -0.2429 -1.6645 - 1096CDL2 CA15 1419 14.852 10.754 16.315 0.4471 -0.0174 -0.2351 - 1096CDL2 H15A 1420 14.892 10.858 16.309 1.8975 -0.4703 1.5124 - 1096CDL2 H15B 1421 14.753 10.758 16.366 0.5239 -2.3141 0.0969 - 1096CDL2 CA16 1422 14.818 10.690 16.180 0.0532 0.0469 -0.1587 - 1096CDL2 H16A 1423 14.904 10.687 16.109 1.7363 -0.0142 1.8491 - 1096CDL2 H16B 1424 14.802 10.580 16.189 5.6184 -0.7392 0.7854 - 1096CDL2 CA17 1425 14.690 10.752 16.124 -0.0049 0.3616 0.3291 - 1096CDL2 H17A 1426 14.650 10.683 16.048 3.8632 0.3612 -1.7344 - 1096CDL2 H17B 1427 14.609 10.752 16.200 2.6391 0.5968 3.2065 - 1096CDL2 CA18 1428 14.703 10.899 16.082 -0.2113 0.2177 -0.2287 - 1096CDL2 H18A 1429 14.787 10.910 16.010 1.0268 -0.4694 1.1365 - 1096CDL2 H18B 1430 14.607 10.935 16.037 -0.6951 -1.1566 -0.3125 - 1096CDL2 H18C 1431 14.721 10.965 16.169 1.0057 -0.8507 0.3205 - 1096CDL2 CB3 1432 14.426 10.495 17.542 0.0722 -0.2214 0.3222 - 1096CDL2 H3D 1433 14.365 10.568 17.599 0.2999 0.5320 -0.3931 - 1096CDL2 H3E 1434 14.373 10.400 17.562 -0.2713 0.5691 3.2824 - 1096CDL2 CB4 1435 14.420 10.526 17.393 0.3000 -0.3303 0.2690 - 1096CDL2 H4D 1436 14.489 10.449 17.353 0.3933 0.2943 -0.7978 - 1096CDL2 H4E 1437 14.467 10.623 17.368 -0.9185 -0.3369 -2.2082 - 1096CDL2 CB5 1438 14.285 10.493 17.327 0.2848 0.3662 -0.0303 - 1096CDL2 H5D 1439 14.267 10.386 17.354 -1.2194 0.4604 -0.6758 - 1096CDL2 H5E 1440 14.200 10.533 17.386 -0.8015 -2.1289 0.0941 - 1096CDL2 CB6 1441 14.262 10.530 17.181 0.1853 0.5943 0.0240 - 1096CDL2 H6D 1442 14.357 10.521 17.124 -0.1126 3.0422 -0.8575 - 1096CDL2 H6E 1443 14.207 10.448 17.128 -0.2867 -0.9053 2.8353 - 1096CDL2 CB7 1444 14.204 10.669 17.155 -0.7631 0.1450 -0.2318 - 1096CDL2 H7D 1445 14.120 10.645 17.086 0.6215 0.7840 -2.1541 - 1096CDL2 H7E 1446 14.170 10.711 17.251 0.5735 1.7478 -0.4614 - 1096CDL2 CB8 1447 14.298 10.773 17.094 -0.0723 -0.2490 0.1811 - 1096CDL2 H8D 1448 14.357 10.706 17.027 -2.1017 -0.9393 -0.9114 - 1096CDL2 H8E 1449 14.239 10.845 17.034 -1.1241 -1.4090 -0.1834 - 1096CDL2 CB9 1450 14.381 10.843 17.198 0.0740 -0.2052 0.0393 - 1096CDL2 H9D 1451 14.324 10.883 17.283 -0.5490 2.2851 -1.5129 - 1096CDL2 CB10 1452 14.496 10.908 17.175 0.0814 -0.2179 0.0280 - 1096CDL2 H10D 1453 14.534 10.962 17.263 -4.2464 1.8172 0.6502 - 1096CDL2 CB11 1454 14.591 10.908 17.058 0.3942 0.4591 0.2917 - 1096CDL2 H11D 1455 14.552 10.838 16.981 -1.2319 -2.4015 3.6810 - 1096CDL2 H11E 1456 14.695 10.883 17.086 0.9524 -1.6682 -3.6132 - 1096CDL2 CB12 1457 14.586 11.040 16.980 1.0633 0.3477 0.0740 - 1096CDL2 H12D 1458 14.480 11.058 16.953 0.8202 -2.7190 -1.1450 - 1096CDL2 H12E 1459 14.624 11.122 17.045 -1.3146 0.4778 1.2934 - 1096CDL2 CB13 1460 14.658 11.016 16.847 0.2322 -0.6288 -0.2113 - 1096CDL2 H13D 1461 14.622 10.916 16.816 -2.0114 0.5469 -1.3889 - 1096CDL2 H13E 1462 14.765 10.993 16.870 0.5952 0.1338 -1.1752 - 1096CDL2 CB14 1463 14.642 11.123 16.739 0.2236 -0.6367 -0.2142 - 1096CDL2 H14D 1464 14.537 11.106 16.706 1.4579 -0.7150 -4.0849 - 1096CDL2 H14E 1465 14.641 11.223 16.788 1.3749 0.3113 -2.1137 - 1096CDL2 CB15 1466 14.743 11.103 16.626 0.6120 0.4184 -0.0433 - 1096CDL2 H15D 1467 14.842 11.137 16.662 -0.2734 3.2705 -0.2574 - 1096CDL2 H15E 1468 14.753 10.993 16.611 -1.3443 0.2757 -0.4085 - 1096CDL2 CB16 1469 14.693 11.172 16.499 -0.7246 0.2679 0.3888 - 1096CDL2 H16D 1470 14.597 11.125 16.467 0.7560 -0.1432 -3.4681 - 1096CDL2 H16E 1471 14.661 11.273 16.532 1.1249 0.7982 0.5185 - 1096CDL2 CB17 1472 14.795 11.181 16.386 -1.3302 -1.0911 -0.2834 - 1096CDL2 H17D 1473 14.806 11.080 16.343 -2.5007 -0.9812 -0.8594 - 1096CDL2 H17E 1474 14.895 11.211 16.425 -1.5759 3.2533 -2.8772 - 1096CDL2 CB18 1475 14.752 11.271 16.270 0.2759 -0.0227 -0.0622 - 1096CDL2 H18D 1476 14.649 11.252 16.235 -1.1072 2.1455 2.8245 - 1096CDL2 H18E 1477 14.766 11.380 16.285 -4.0181 0.7252 -1.5234 - 1096CDL2 H18F 1478 14.817 11.256 16.181 0.0617 1.6137 -0.5109 - 1096CDL2 CC3 1479 15.277 9.956 17.450 -0.4866 0.9395 0.2205 - 1096CDL2 H3R 1480 15.232 10.053 17.480 0.6700 2.0253 -1.5554 - 1096CDL2 H3S 1481 15.377 9.982 17.410 0.5602 0.5262 2.5243 - 1096CDL2 CC4 1482 15.187 9.901 17.339 0.7056 0.2820 -0.4199 - 1096CDL2 H4R 1483 15.088 9.865 17.374 0.3497 2.6351 0.9757 - 1096CDL2 H4S 1484 15.227 9.806 17.298 0.3578 0.6838 -1.6868 - 1096CDL2 CC5 1485 15.157 10.012 17.239 -0.4560 0.0085 -0.3870 - 1096CDL2 H5R 1486 15.245 10.075 17.213 0.3571 -0.3504 1.5064 - 1096CDL2 H5S 1487 15.086 10.081 17.288 0.8159 0.1556 1.2226 - 1096CDL2 CC6 1488 15.087 9.957 17.114 0.4050 0.3025 -0.9983 - 1096CDL2 H6R 1489 15.137 9.864 17.079 -1.4185 -1.0145 -0.1022 - 1096CDL2 H6S 1490 15.092 10.033 17.033 1.0265 1.4361 0.0868 - 1096CDL2 CC7 1491 14.938 9.932 17.137 0.6718 -0.4385 -0.0761 - 1096CDL2 H7R 1492 14.926 9.888 17.238 -0.5447 -0.3087 -0.1656 - 1096CDL2 H7S 1493 14.886 10.028 17.155 -0.3225 -1.1325 0.7316 - 1096CDL2 CC8 1494 14.869 9.850 17.028 0.2646 -0.0121 -0.1570 - 1096CDL2 H8R 1495 14.866 9.919 16.942 -0.7674 0.9758 0.6623 - 1096CDL2 H8S 1496 14.763 9.840 17.061 0.5870 2.1262 1.5488 - 1096CDL2 CC9 1497 14.942 9.722 17.000 -0.1354 -0.2651 -0.0372 - 1096CDL2 H9R 1498 14.988 9.672 17.087 1.9924 0.8751 -0.4994 - 1096CDL2 CC10 1499 14.977 9.686 16.876 -0.2667 -0.3682 -0.0465 - 1096CDL2 H10R 1500 15.036 9.595 16.860 0.5107 -0.0917 1.2929 - 1096CDL2 CC11 1501 14.932 9.751 16.748 0.1674 -0.2083 -0.1275 - 1096CDL2 H11R 1502 15.005 9.832 16.728 -0.1931 0.4660 1.2223 - 1096CDL2 H11S 1503 14.832 9.795 16.768 -0.6441 -1.0201 -2.4030 - 1096CDL2 CC12 1504 14.901 9.659 16.630 -0.1244 -0.4204 0.1232 - 1096CDL2 H12R 1505 15.003 9.621 16.610 0.3567 0.3926 1.0275 - 1096CDL2 H12S 1506 14.834 9.580 16.671 3.1157 -2.6810 1.0310 - 1096CDL2 CC13 1507 14.838 9.734 16.512 0.2465 -0.0122 0.1531 - 1096CDL2 H13R 1508 14.911 9.806 16.469 1.2163 -1.3703 -0.4351 - 1096CDL2 H13S 1509 14.755 9.795 16.553 0.1725 0.4232 -0.6383 - 1096CDL2 CC14 1510 14.805 9.642 16.394 0.6165 0.2926 -0.1728 - 1096CDL2 H14R 1511 14.904 9.605 16.359 1.7409 0.7189 2.4601 - 1096CDL2 H14S 1512 14.742 9.557 16.427 0.5574 1.0894 1.8004 - 1096CDL2 CC15 1513 14.726 9.711 16.283 -0.3473 -0.1937 0.2005 - 1096CDL2 H15R 1514 14.626 9.745 16.319 0.3075 1.4339 0.4549 - 1096CDL2 H15S 1515 14.777 9.800 16.242 -0.6270 -0.0115 0.2426 - 1096CDL2 CC16 1516 14.715 9.625 16.157 -0.2509 -0.1232 0.1438 - 1096CDL2 H16R 1517 14.812 9.573 16.143 -0.8628 -1.2150 -0.1117 - 1096CDL2 H16S 1518 14.691 9.692 16.072 -0.0557 -2.2058 -1.5433 - 1096CDL2 CC17 1519 14.610 9.514 16.167 -0.2836 -0.1421 -0.3507 - 1096CDL2 H17R 1520 14.637 9.455 16.257 -0.1226 0.5001 0.0135 - 1096CDL2 H17S 1521 14.513 9.560 16.197 -1.1542 -1.7221 -0.7153 - 1096CDL2 CC18 1522 14.602 9.425 16.042 -0.0836 -0.2868 -0.2580 - 1096CDL2 H18R 1523 14.571 9.484 15.953 -0.5468 -2.5755 -1.6163 - 1096CDL2 H18S 1524 14.534 9.338 16.048 1.2706 -1.2523 1.1824 - 1096CDL2 H18T 1525 14.704 9.392 16.016 -0.7256 -2.0039 -0.5976 - 1096CDL2 CD3 1526 15.790 10.137 17.438 0.3177 0.0696 0.2879 - 1096CDL2 H3X 1527 15.752 10.038 17.404 0.1696 0.8522 -1.8094 - 1096CDL2 H3Y 1528 15.901 10.132 17.429 0.3172 -0.5543 0.5621 - 1096CDL2 CD4 1529 15.727 10.246 17.351 0.3372 0.0129 0.2004 - 1096CDL2 H4X 1530 15.767 10.341 17.392 -0.2137 -0.0886 0.9778 - 1096CDL2 H4Y 1531 15.616 10.243 17.349 0.3297 1.1252 -0.8946 - 1096CDL2 CD5 1532 15.775 10.229 17.207 -0.1087 -0.0715 0.0533 - 1096CDL2 H5X 1533 15.750 10.126 17.175 0.9485 -0.2983 -0.0417 - 1096CDL2 H5Y 1534 15.885 10.245 17.202 -0.1512 -0.0022 -0.7117 - 1096CDL2 CD6 1535 15.711 10.322 17.104 0.2424 0.3088 0.1681 - 1096CDL2 H6X 1536 15.741 10.304 16.999 1.7543 -1.5328 0.9297 - 1096CDL2 H6Y 1537 15.600 10.309 17.106 0.1043 1.4220 -0.1709 - 1096CDL2 CD7 1538 15.730 10.470 17.138 -0.4833 0.4577 -0.0720 - 1096CDL2 H7X 1539 15.835 10.501 17.156 -0.4561 0.4314 -0.1784 - 1096CDL2 H7Y 1540 15.664 10.504 17.221 -1.1488 -0.3457 -0.2659 - 1096CDL2 CD8 1541 15.689 10.558 17.019 0.0713 0.2596 -0.4068 - 1096CDL2 H8X 1542 15.593 10.521 16.978 -0.4359 0.4820 0.5861 - 1096CDL2 H8Y 1543 15.667 10.658 17.060 -1.4526 -0.6624 1.0606 - 1096CDL2 CD9 1544 15.803 10.562 16.921 0.5426 -0.7948 0.0825 - 1096CDL2 H9X 1545 15.901 10.542 16.967 -0.0574 1.4532 2.3929 - 1096CDL2 CD10 1546 15.807 10.553 16.788 0.2684 0.0167 0.0203 - 1096CDL2 H10X 1547 15.907 10.561 16.742 -0.6279 -0.2745 -2.0116 - 1096CDL2 CD11 1548 15.695 10.578 16.691 0.1746 -0.3106 0.0530 - 1096CDL2 H11X 1549 15.623 10.657 16.721 -0.2927 -1.3981 1.8115 - 1096CDL2 H11Y 1550 15.641 10.482 16.679 0.5396 -0.5916 0.6395 - 1096CDL2 CD12 1551 15.744 10.643 16.561 -0.0745 -0.4521 -0.1091 - 1096CDL2 H12X 1552 15.808 10.569 16.508 0.7584 0.2001 -0.0017 - 1096CDL2 H12Y 1553 15.804 10.730 16.594 1.1862 -1.5357 0.4507 - 1096CDL2 CD13 1554 15.626 10.691 16.476 0.2554 0.2672 -0.1725 - 1096CDL2 H13X 1555 15.561 10.762 16.533 -1.2832 -0.6282 -0.7999 - 1096CDL2 H13Y 1556 15.670 10.749 16.392 1.3067 -0.1765 0.0961 - 1096CDL2 CD14 1557 15.545 10.587 16.399 0.4409 -0.1596 0.2015 - 1096CDL2 H14X 1558 15.614 10.517 16.348 0.9527 -0.3645 1.1680 - 1096CDL2 H14Y 1559 15.484 10.532 16.474 -0.1997 -1.1168 -1.0281 - 1096CDL2 CD15 1560 15.456 10.640 16.287 0.0659 0.2554 0.6826 - 1096CDL2 H15X 1561 15.421 10.558 16.220 0.3894 0.6629 0.0146 - 1096CDL2 H15Y 1562 15.503 10.712 16.216 2.2972 -0.7512 1.1211 - 1096CDL2 CD16 1563 15.328 10.710 16.331 0.0560 0.4007 0.4226 - 1096CDL2 H16X 1564 15.348 10.772 16.421 1.2234 1.0012 -0.2549 - 1096CDL2 H16Y 1565 15.256 10.630 16.362 -1.1735 -0.1258 -3.8022 - 1096CDL2 CD17 1566 15.263 10.796 16.223 -0.1321 -0.3049 -0.0359 - 1096CDL2 H17X 1567 15.169 10.837 16.266 -0.9970 -1.4038 -0.8638 - 1096CDL2 H17Y 1568 15.326 10.885 16.199 0.1044 -0.8499 -1.4345 - 1096CDL2 CD18 1569 15.239 10.724 16.091 0.3752 -0.1825 -0.1909 - 1096CDL2 H18X 1570 15.228 10.613 16.097 0.1249 -0.1386 0.1712 - 1096CDL2 H18Y 1571 15.159 10.775 16.033 -1.7763 -2.1468 1.0562 - 1096CDL2 H18Z 1572 15.329 10.736 16.027 -1.1451 1.0190 -2.1094 - 1097CDL2 C3 1573 9.779 12.718 18.713 -0.4292 -0.1129 0.2801 - 1097CDL2 HG31 1574 9.673 12.734 18.742 -0.1287 -0.1752 1.4245 - 1097CDL2 HG32 1575 9.788 12.681 18.609 -0.9574 0.3532 0.0664 - 1097CDL2 P3 1576 9.761 12.538 18.901 -0.0334 0.0285 0.1775 - 1097CDL2 OP33 1577 9.825 12.405 18.902 0.1160 0.0986 0.1523 - 1097CDL2 OP34 1578 9.756 12.616 19.027 0.3667 0.1532 0.1147 - 1097CDL2 OP31 1579 9.847 12.623 18.797 -0.1679 -0.4999 -0.3594 - 1097CDL2 OP32 1580 9.617 12.532 18.833 0.1406 0.4060 -0.2371 - 1097CDL2 C31 1581 9.600 12.447 18.719 -0.3390 0.1208 0.0665 - 1097CDL2 H31J 1582 9.664 12.480 18.634 0.0795 0.3390 0.4633 - 1097CDL2 H31K 1583 9.624 12.342 18.746 -0.5808 -0.2219 -1.0199 - 1097CDL2 C2 1584 9.841 12.857 18.732 0.2209 -0.4365 0.5301 - 1097CDL2 HG22 1585 9.848 12.868 18.842 -2.1238 -1.0784 0.7350 - 1097CDL2 OG12 1586 9.971 12.865 18.676 0.1328 -0.1259 0.3531 - 1097CDL2 HO12 1587 9.996 12.957 18.670 0.5773 -0.1671 1.6803 - 1097CDL2 C1 1588 9.755 12.971 18.674 0.3619 -0.2644 0.6748 - 1097CDL2 HG11 1589 9.742 12.971 18.564 -2.1493 0.9327 0.9619 - 1097CDL2 HG12 1590 9.816 13.060 18.701 0.5419 -0.6947 1.7028 - 1097CDL2 P1 1591 9.524 13.094 18.719 0.1241 -0.2386 -0.0716 - 1097CDL2 OP13 1592 9.569 13.215 18.791 0.1414 -0.3367 0.0973 - 1097CDL2 OP14 1593 9.391 13.046 18.760 0.0704 -0.5594 -0.6230 - 1097CDL2 OP11 1594 9.633 12.980 18.747 0.0269 -0.2897 0.1096 - 1097CDL2 OP12 1595 9.519 13.125 18.562 0.4558 0.0630 -0.0219 - 1097CDL2 C11 1596 9.390 13.174 18.523 0.3781 -0.0735 0.0632 - 1097CDL2 H11J 1597 9.310 13.100 18.541 -0.2030 0.7867 1.0539 - 1097CDL2 H11K 1598 9.357 13.270 18.568 -1.3263 0.1848 -1.7425 - 1097CDL2 C12 1599 9.405 13.200 18.372 -0.3471 0.3325 0.0566 - 1097CDL2 H12J 1600 9.479 13.282 18.357 -2.0683 1.5167 -1.8923 - 1097CDL2 O12 1601 9.279 13.243 18.321 -0.5430 -0.2818 0.0157 - 1097CDL2 CA1 1602 9.258 13.375 18.312 0.0717 -0.1511 0.4909 - 1097CDL2 OA1 1603 9.330 13.458 18.365 -0.4776 0.6234 0.0161 - 1097CDL2 CA2 1604 9.140 13.403 18.221 0.4586 0.0492 0.0454 - 1097CDL2 H2A 1605 9.054 13.435 18.284 2.7982 0.7152 2.9112 - 1097CDL2 H2B 1606 9.108 13.311 18.167 -1.2423 0.4716 0.3350 - 1097CDL2 C13 1607 9.444 13.072 18.296 0.1310 0.3724 0.2248 - 1097CDL2 H13J 1608 9.539 13.040 18.342 0.4790 0.2038 -0.6260 - 1097CDL2 H13K 1609 9.372 12.988 18.302 -1.0958 1.2645 -1.8323 - 1097CDL2 O13 1610 9.478 13.107 18.162 0.0693 0.2729 0.1777 - 1097CDL2 CB1 1611 9.385 13.092 18.067 -0.0429 -0.2622 0.3714 - 1097CDL2 OB1 1612 9.275 13.044 18.086 -0.1458 -0.0478 0.3367 - 1097CDL2 CB2 1613 9.435 13.137 17.931 -0.2920 -0.2475 0.2928 - 1097CDL2 H2D 1614 9.501 13.224 17.952 -1.8965 1.9861 -3.7017 - 1097CDL2 H2E 1615 9.344 13.175 17.879 1.4182 0.0733 -2.5186 - 1097CDL2 C32 1616 9.452 12.452 18.678 -0.4036 0.5683 0.3312 - 1097CDL2 H32J 1617 9.419 12.557 18.669 0.1330 0.7015 -0.0011 - 1097CDL2 O32 1618 9.450 12.383 18.553 0.1057 0.7928 0.1953 - 1097CDL2 CC1 1619 9.388 12.444 18.451 -0.3178 -0.0950 -0.0791 - 1097CDL2 OC1 1620 9.323 12.547 18.458 0.1734 0.2059 -0.0271 - 1097CDL2 CC2 1621 9.405 12.343 18.339 0.0361 -0.2874 0.1470 - 1097CDL2 H2R 1622 9.320 12.272 18.351 -1.0170 0.7908 -0.9302 - 1097CDL2 H2S 1623 9.379 12.403 18.250 0.0965 1.0277 1.0198 - 1097CDL2 C33 1624 9.356 12.374 18.771 0.3127 -0.2410 0.3866 - 1097CDL2 H33J 1625 9.339 12.440 18.858 -1.4159 0.0983 -0.1995 - 1097CDL2 H33K 1626 9.401 12.278 18.805 -2.2557 -1.2334 0.9954 - 1097CDL2 O33 1627 9.229 12.358 18.708 0.5072 0.3121 -0.1561 - 1097CDL2 CD1 1628 9.197 12.237 18.662 0.1628 0.5043 -0.4457 - 1097CDL2 OD1 1629 9.269 12.139 18.668 -0.1240 0.3499 0.3363 - 1097CDL2 CD2 1630 9.056 12.232 18.606 0.3669 0.2385 -0.9452 - 1097CDL2 H2X 1631 9.027 12.131 18.570 -1.1100 0.7108 -1.1140 - 1097CDL2 H2Y 1632 8.975 12.255 18.679 -1.1280 -0.0080 -2.5084 - 1097CDL2 CA3 1633 9.164 13.511 18.116 -0.4315 -0.8144 -1.0338 - 1097CDL2 H3A 1634 9.071 13.514 18.056 -1.4289 1.4083 0.5821 - 1097CDL2 H3B 1635 9.159 13.615 18.156 -0.3933 -1.0407 -0.4326 - 1097CDL2 CA4 1636 9.294 13.496 18.036 0.0050 -0.4382 -0.3986 - 1097CDL2 H4A 1637 9.299 13.390 18.004 -2.0584 0.6795 -4.4237 - 1097CDL2 H4B 1638 9.382 13.513 18.101 0.9714 -0.5761 -1.6713 - 1097CDL2 CA5 1639 9.311 13.589 17.916 0.2237 -0.2926 -0.2592 - 1097CDL2 H5A 1640 9.222 13.527 17.890 0.2403 0.2543 -1.5985 - 1097CDL2 H5B 1641 9.420 13.569 17.919 0.2637 -0.4336 -2.8340 - 1097CDL2 CA6 1642 9.346 13.555 17.771 -1.0846 -0.4231 -0.5412 - 1097CDL2 H6A 1643 9.255 13.583 17.713 -0.1377 1.3049 -1.1761 - 1097CDL2 H6B 1644 9.425 13.621 17.730 -0.8022 0.0951 0.8467 - 1097CDL2 CA7 1645 9.388 13.413 17.733 -0.6760 -0.5486 0.3761 - 1097CDL2 H7A 1646 9.300 13.345 17.736 0.5996 -2.2233 -0.4048 - 1097CDL2 H7B 1647 9.466 13.377 17.802 -0.0947 0.1044 0.0483 - 1097CDL2 CA8 1648 9.444 13.410 17.590 -0.1834 0.7974 0.5185 - 1097CDL2 H8A 1649 9.374 13.451 17.515 -0.3498 -2.2409 -1.0074 - 1097CDL2 H8B 1650 9.522 13.487 17.574 -0.1311 1.2427 2.8997 - 1097CDL2 CA9 1651 9.499 13.273 17.560 0.0455 1.1864 -0.8331 - 1097CDL2 H9A 1652 9.601 13.253 17.596 0.0726 4.5402 1.0668 - 1097CDL2 CA10 1653 9.434 13.176 17.495 -0.1064 0.3502 0.5712 - 1097CDL2 H10A 1654 9.486 13.079 17.498 -3.3574 -1.3421 3.0054 - 1097CDL2 CA11 1655 9.295 13.201 17.444 -0.2806 -0.7685 0.4782 - 1097CDL2 H11A 1656 9.224 13.171 17.525 0.2586 2.1603 2.0609 - 1097CDL2 H11B 1657 9.265 13.307 17.427 -1.6483 -1.9187 -4.3507 - 1097CDL2 CA12 1658 9.256 13.118 17.322 0.1648 -0.4151 0.0906 - 1097CDL2 H12A 1659 9.347 13.111 17.259 -1.5551 2.6254 -2.7394 - 1097CDL2 H12B 1660 9.213 13.018 17.342 1.1725 -0.5582 1.6004 - 1097CDL2 CA13 1661 9.175 13.204 17.225 -0.7589 -0.4287 0.8677 - 1097CDL2 H13A 1662 9.090 13.239 17.288 0.0844 1.1520 1.1241 - 1097CDL2 H13B 1663 9.236 13.289 17.190 -3.5953 -0.6310 -4.7667 - 1097CDL2 CA14 1664 9.128 13.126 17.102 -0.4844 0.0794 0.4386 - 1097CDL2 H14A 1665 9.217 13.066 17.074 -1.9169 -2.2829 0.9219 - 1097CDL2 H14B 1666 9.054 13.050 17.134 -1.4627 0.4005 -1.0948 - 1097CDL2 CA15 1667 9.073 13.214 16.989 0.7007 0.2670 -0.0024 - 1097CDL2 H15A 1668 8.978 13.259 17.025 -1.0526 0.0537 -4.2256 - 1097CDL2 H15B 1669 9.143 13.299 16.976 -1.7443 1.6488 -4.5103 - 1097CDL2 CA16 1670 9.043 13.127 16.866 -0.1467 -0.1609 0.4854 - 1097CDL2 H16A 1671 8.978 13.045 16.903 -2.0660 0.7816 -0.7406 - 1097CDL2 H16B 1672 9.134 13.094 16.812 0.0003 3.2251 -1.3514 - 1097CDL2 CA17 1673 8.948 13.194 16.766 0.5997 -0.4309 -0.3873 - 1097CDL2 H17A 1674 8.848 13.214 16.810 0.5785 0.3354 -0.7917 - 1097CDL2 H17B 1675 9.001 13.290 16.751 0.1670 0.3530 2.8189 - 1097CDL2 CA18 1676 8.950 13.124 16.630 0.7256 0.3618 -0.7989 - 1097CDL2 H18A 1677 8.881 13.182 16.565 0.5116 1.2123 0.1864 - 1097CDL2 H18B 1678 9.046 13.129 16.574 0.6155 -1.0330 -1.1110 - 1097CDL2 H18C 1679 8.924 13.017 16.639 -1.1242 0.8950 0.3486 - 1097CDL2 CB3 1680 9.505 13.028 17.850 -0.1326 0.0454 0.0165 - 1097CDL2 H3D 1681 9.579 13.081 17.788 -2.7381 1.5300 -1.8578 - 1097CDL2 H3E 1682 9.562 12.959 17.915 2.5146 1.9241 -0.2977 - 1097CDL2 CB4 1683 9.409 12.949 17.760 -0.0614 0.2480 -0.2123 - 1097CDL2 H4D 1684 9.352 13.023 17.700 1.3455 0.5500 -1.1785 - 1097CDL2 H4E 1685 9.329 12.901 17.821 0.2474 -0.7549 -0.5959 - 1097CDL2 CB5 1686 9.483 12.856 17.663 0.2858 0.1405 0.1354 - 1097CDL2 H5D 1687 9.532 12.777 17.724 3.9328 1.6283 -0.8184 - 1097CDL2 H5E 1688 9.558 12.914 17.604 -0.8572 1.5269 0.0242 - 1097CDL2 CB6 1689 9.384 12.781 17.574 0.0787 0.3298 0.1981 - 1097CDL2 H6D 1690 9.336 12.851 17.503 2.7309 1.1653 -0.7865 - 1097CDL2 H6E 1691 9.307 12.730 17.636 0.6204 0.9690 1.4153 - 1097CDL2 CB7 1692 9.454 12.668 17.498 -0.4042 0.1759 -0.0181 - 1097CDL2 H7D 1693 9.486 12.592 17.573 0.2288 -1.0821 -1.5828 - 1097CDL2 H7E 1694 9.552 12.702 17.458 1.1136 -0.4644 3.0236 - 1097CDL2 CB8 1695 9.365 12.608 17.390 -0.4762 0.1110 0.0707 - 1097CDL2 H8D 1696 9.431 12.533 17.342 -0.6470 0.3373 -0.5242 - 1097CDL2 H8E 1697 9.330 12.673 17.308 0.7574 1.6769 0.7947 - 1097CDL2 CB9 1698 9.254 12.536 17.462 -0.4361 0.3015 0.3385 - 1097CDL2 H9D 1699 9.283 12.459 17.535 0.9068 0.6121 0.1124 - 1097CDL2 CB10 1700 9.124 12.559 17.438 -0.4061 -0.3978 -0.4984 - 1097CDL2 H10D 1701 9.057 12.500 17.502 0.5752 -1.1943 -0.2039 - 1097CDL2 CB11 1702 9.067 12.651 17.334 -0.4574 0.4236 0.2476 - 1097CDL2 H11D 1703 8.965 12.683 17.364 -1.0323 -1.0736 -0.1312 - 1097CDL2 H11E 1704 9.127 12.745 17.326 -0.7702 0.5550 -0.6157 - 1097CDL2 CB12 1705 9.036 12.583 17.201 0.3723 0.1060 0.2184 - 1097CDL2 H12D 1706 8.962 12.502 17.221 -0.6372 0.7569 -0.8649 - 1097CDL2 H12E 1707 9.131 12.542 17.161 0.1581 -0.4699 0.2962 - 1097CDL2 CB13 1708 8.988 12.682 17.095 0.0559 0.1150 0.3550 - 1097CDL2 H13D 1709 9.077 12.746 17.076 0.9948 -0.8197 1.5638 - 1097CDL2 H13E 1710 8.911 12.746 17.142 0.6543 -0.1635 1.7201 - 1097CDL2 CB14 1711 8.943 12.625 16.960 -0.3078 0.4356 0.3462 - 1097CDL2 H14D 1712 8.987 12.691 16.882 1.7441 -1.5135 -0.1706 - 1097CDL2 H14E 1713 8.833 12.623 16.947 -0.0314 -0.3709 -1.8749 - 1097CDL2 CB15 1714 8.989 12.483 16.923 -0.1606 0.7215 -0.5823 - 1097CDL2 H15D 1715 9.095 12.482 16.891 -0.4119 2.8074 -1.5185 - 1097CDL2 H15E 1716 8.970 12.417 17.011 -1.9399 0.3195 -1.2740 - 1097CDL2 CB16 1717 8.908 12.418 16.811 0.0748 -0.3151 -0.1538 - 1097CDL2 H16D 1718 8.871 12.500 16.745 -0.8880 0.7024 1.6279 - 1097CDL2 H16E 1719 8.813 12.382 16.856 0.0653 1.5037 1.3234 - 1097CDL2 CB17 1720 8.977 12.308 16.730 0.5623 -0.0585 -0.0959 - 1097CDL2 H17D 1721 8.989 12.222 16.799 -0.5250 0.7453 1.0982 - 1097CDL2 H17E 1722 9.076 12.340 16.692 0.9646 0.9769 1.7941 - 1097CDL2 CB18 1723 8.888 12.261 16.616 -0.0478 0.3593 0.1985 - 1097CDL2 H18D 1724 8.876 12.329 16.529 -1.3099 -0.1212 -0.0171 - 1097CDL2 H18E 1725 8.927 12.164 16.577 -0.5590 0.0352 0.4840 - 1097CDL2 H18F 1726 8.784 12.238 16.649 -0.1467 1.1769 0.4619 - 1097CDL2 CC3 1727 9.537 12.266 18.326 0.5409 0.5183 0.4200 - 1097CDL2 H3R 1728 9.525 12.161 18.363 0.8640 0.9146 1.6796 - 1097CDL2 H3S 1729 9.604 12.319 18.397 0.4968 -0.1000 0.9297 - 1097CDL2 CC4 1730 9.605 12.271 18.190 0.0399 -0.6249 0.1230 - 1097CDL2 H4R 1731 9.625 12.377 18.162 -3.0919 0.2049 1.0257 - 1097CDL2 H4S 1732 9.710 12.233 18.196 -0.3770 -1.7955 -0.1507 - 1097CDL2 CC5 1733 9.524 12.208 18.077 -0.6483 0.4856 -0.0112 - 1097CDL2 H5R 1734 9.490 12.107 18.106 -2.3693 0.9107 -0.5335 - 1097CDL2 H5S 1735 9.437 12.276 18.066 1.3994 2.7250 -2.6331 - 1097CDL2 CC6 1736 9.596 12.220 17.943 -0.2753 -0.1852 0.1306 - 1097CDL2 H6R 1737 9.604 12.327 17.914 -0.0724 -0.5369 -1.1249 - 1097CDL2 H6S 1738 9.700 12.185 17.959 -0.4468 -0.6701 0.1400 - 1097CDL2 CC7 1739 9.531 12.138 17.832 0.1435 -0.2127 -0.1250 - 1097CDL2 H7R 1740 9.606 12.138 17.750 -0.8664 0.3261 -1.0552 - 1097CDL2 H7S 1741 9.518 12.031 17.861 2.6810 -0.6510 -0.6166 - 1097CDL2 CC8 1742 9.413 12.214 17.771 -0.1457 -0.4056 0.1826 - 1097CDL2 H8R 1743 9.453 12.316 17.749 -0.4498 -0.1344 0.9190 - 1097CDL2 H8S 1744 9.331 12.211 17.845 -0.0095 -0.0406 0.3536 - 1097CDL2 CC9 1745 9.371 12.144 17.645 -0.3943 -0.2042 0.1704 - 1097CDL2 H9R 1746 9.287 12.074 17.661 0.3309 -1.2123 -0.4074 - 1097CDL2 CC10 1747 9.434 12.145 17.527 -0.3831 0.5353 0.1818 - 1097CDL2 H10R 1748 9.393 12.078 17.450 2.5510 -1.4700 0.3236 - 1097CDL2 CC11 1749 9.550 12.229 17.481 0.5833 -0.6386 0.4409 - 1097CDL2 H11R 1750 9.556 12.324 17.538 -0.6407 -0.8349 0.8769 - 1097CDL2 H11S 1751 9.644 12.174 17.498 0.4832 -1.3555 -1.3161 - 1097CDL2 CC12 1752 9.532 12.263 17.332 0.0993 -0.1256 0.6027 - 1097CDL2 H12R 1753 9.437 12.321 17.327 0.1574 -0.2325 -1.4677 - 1097CDL2 H12S 1754 9.535 12.169 17.273 -0.3558 -1.5466 2.8008 - 1097CDL2 CC13 1755 9.650 12.349 17.287 0.2324 -0.6369 -0.0277 - 1097CDL2 H13R 1756 9.746 12.313 17.330 -0.6697 -0.3665 2.2349 - 1097CDL2 H13S 1757 9.635 12.452 17.327 -0.5520 -1.3338 1.4710 - 1097CDL2 CC14 1758 9.682 12.357 17.137 0.6421 -0.7352 0.0510 - 1097CDL2 H14R 1759 9.596 12.369 17.068 -0.1617 -1.4916 0.9018 - 1097CDL2 H14S 1760 9.723 12.258 17.110 1.3433 0.3093 -2.6942 - 1097CDL2 CC15 1761 9.783 12.467 17.105 -0.0704 -0.1727 -0.2655 - 1097CDL2 H15R 1762 9.746 12.569 17.131 -0.0179 -0.2031 -0.0661 - 1097CDL2 H15S 1763 9.884 12.450 17.148 -1.5788 -1.6192 2.7458 - 1097CDL2 CC16 1764 9.816 12.496 16.959 0.3390 0.1253 -0.1368 - 1097CDL2 H16R 1765 9.721 12.519 16.906 -0.1605 1.1540 1.2269 - 1097CDL2 H16S 1766 9.866 12.408 16.912 0.7132 0.5635 -0.5684 - 1097CDL2 CC17 1767 9.912 12.612 16.934 0.3643 0.1084 -0.0618 - 1097CDL2 H17R 1768 10.014 12.578 16.961 0.5584 1.9269 1.4838 - 1097CDL2 H17S 1769 9.891 12.695 17.005 -0.2275 -0.6296 0.6006 - 1097CDL2 CC18 1770 9.908 12.653 16.786 -0.2601 0.0561 -0.0858 - 1097CDL2 H18R 1771 9.977 12.738 16.767 0.5514 0.0032 2.5312 - 1097CDL2 H18S 1772 9.805 12.686 16.762 -0.2063 0.6016 0.4299 - 1097CDL2 H18T 1773 9.921 12.559 16.729 0.4074 -0.0069 0.1681 - 1097CDL2 CD3 1774 9.030 12.320 18.483 0.2382 0.4046 -0.8185 - 1097CDL2 H3X 1775 9.105 12.305 18.402 1.8276 -1.4393 1.0078 - 1097CDL2 H3Y 1776 9.034 12.427 18.511 0.5352 -0.3268 1.9825 - 1097CDL2 CD4 1777 8.893 12.281 18.427 0.0135 0.0511 -0.0291 - 1097CDL2 H4X 1778 8.818 12.288 18.509 0.4522 -0.5991 0.4177 - 1097CDL2 H4Y 1779 8.893 12.175 18.393 2.9485 0.4003 -1.1546 - 1097CDL2 CD5 1780 8.845 12.379 18.320 0.5959 -0.2518 -0.5652 - 1097CDL2 H5X 1781 8.824 12.479 18.366 1.2466 -1.4533 2.3794 - 1097CDL2 H5Y 1782 8.925 12.394 18.245 1.1490 -0.3003 0.0063 - 1097CDL2 CD6 1783 8.719 12.341 18.242 0.1760 -0.3069 0.1377 - 1097CDL2 H6X 1784 8.632 12.338 18.310 -0.9367 -0.5897 -1.2917 - 1097CDL2 H6Y 1785 8.699 12.419 18.165 -0.4865 -0.5382 0.0752 - 1097CDL2 CD7 1786 8.725 12.206 18.170 -0.0099 -0.1962 -0.0993 - 1097CDL2 H7X 1787 8.751 12.125 18.241 -0.7622 0.7258 1.2352 - 1097CDL2 H7Y 1788 8.806 12.211 18.094 0.3145 0.8993 0.3129 - 1097CDL2 CD8 1789 8.595 12.171 18.097 -0.0713 0.3130 -0.2553 - 1097CDL2 H8X 1790 8.518 12.168 18.177 2.5995 -1.2299 2.2687 - 1097CDL2 H8Y 1791 8.566 12.255 18.030 -1.0623 0.3339 0.1935 - 1097CDL2 CD9 1792 8.588 12.040 18.024 -0.1986 0.1633 0.0397 - 1097CDL2 H9X 1793 8.610 11.954 18.089 1.6975 1.9563 1.7783 - 1097CDL2 CD10 1794 8.572 12.019 17.893 0.1579 0.3111 -0.0375 - 1097CDL2 H10X 1795 8.577 11.917 17.854 0.5311 -0.5143 2.2021 - 1097CDL2 CD11 1796 8.551 12.119 17.783 0.9088 -0.1425 -0.5806 - 1097CDL2 H11X 1797 8.647 12.174 17.775 0.8941 -0.3016 -2.0387 - 1097CDL2 H11Y 1798 8.468 12.189 17.805 -0.0354 -0.8787 -1.7448 - 1097CDL2 CD12 1799 8.536 12.049 17.648 0.1687 -0.5870 -0.2473 - 1097CDL2 H12X 1800 8.449 11.983 17.665 0.3073 -0.7811 -0.2576 - 1097CDL2 H12Y 1801 8.627 11.992 17.620 -0.3366 -0.9007 -1.2807 - 1097CDL2 CD13 1802 8.491 12.133 17.528 0.5786 0.0308 -0.0107 - 1097CDL2 H13X 1803 8.382 12.152 17.539 0.5370 0.7125 -1.5852 - 1097CDL2 H13Y 1804 8.487 12.069 17.437 -1.4272 -1.1474 0.9239 - 1097CDL2 CD14 1805 8.584 12.251 17.501 0.6527 -0.0810 -0.2232 - 1097CDL2 H14X 1806 8.493 12.298 17.459 -0.1567 -0.0002 1.6314 - 1097CDL2 H14Y 1807 8.648 12.164 17.472 0.7531 -0.5580 1.4317 - 1097CDL2 CD15 1808 8.648 12.303 17.372 -0.2103 0.4754 -0.4276 - 1097CDL2 H15X 1809 8.622 12.410 17.362 -1.2543 0.0248 -2.5587 - 1097CDL2 H15Y 1810 8.758 12.301 17.390 -0.1501 0.8623 -0.7134 - 1097CDL2 CD16 1811 8.607 12.231 17.243 -0.2768 0.5539 -0.4361 - 1097CDL2 H16X 1812 8.497 12.242 17.234 -0.2404 1.1506 -0.1747 - 1097CDL2 H16Y 1813 8.636 12.124 17.247 2.9999 1.4086 -0.5124 - 1097CDL2 CD17 1814 8.662 12.287 17.112 0.7690 -0.4603 -0.4335 - 1097CDL2 H17X 1815 8.668 12.397 17.096 0.9567 -0.4834 -0.5441 - 1097CDL2 H17Y 1816 8.767 12.250 17.107 0.9162 0.0654 -1.3069 - 1097CDL2 CD18 1817 8.576 12.230 16.999 -0.0478 0.2131 -0.1486 - 1097CDL2 H18X 1818 8.469 12.260 17.003 -0.1429 -0.2550 0.6457 - 1097CDL2 H18Y 1819 8.614 12.282 16.908 1.3079 -0.7308 -0.1220 - 1097CDL2 H18Z 1820 8.592 12.120 16.997 -1.2938 -0.0249 2.4259 - 1098CDL2 C3 1821 12.662 0.720 19.169 0.6622 -0.1746 0.1329 - 1098CDL2 HG31 1822 12.674 0.711 19.059 -0.7050 -1.0522 0.0491 - 1098CDL2 HG32 1823 12.766 0.694 19.200 1.1606 2.4684 0.7418 - 1098CDL2 P3 1824 12.502 0.511 19.125 -0.2713 0.0966 -0.2023 - 1098CDL2 OP33 1825 12.370 0.473 19.180 0.0072 -0.3666 0.1384 - 1098CDL2 OP34 1826 12.606 0.408 19.106 -0.4976 -0.1776 0.0796 - 1098CDL2 OP31 1827 12.561 0.630 19.215 0.3530 -0.0757 -0.3828 - 1098CDL2 OP32 1828 12.471 0.581 18.984 -0.3526 0.3462 -0.0586 - 1098CDL2 C31 1829 12.482 0.513 18.859 -0.2242 -0.1094 0.2015 - 1098CDL2 H31J 1830 12.587 0.479 18.847 -0.1566 0.9028 -2.0835 - 1098CDL2 H31K 1831 12.445 0.587 18.785 -0.2048 0.6708 0.9768 - 1098CDL2 C2 1832 12.628 0.863 19.215 0.5955 -0.1385 -0.0361 - 1098CDL2 HG22 1833 12.610 0.851 19.324 2.8568 -2.2026 0.1439 - 1098CDL2 OG12 1834 12.739 0.950 19.200 0.3561 0.0925 -0.4082 - 1098CDL2 HO12 1835 12.691 1.032 19.190 3.8820 2.2449 0.0749 - 1098CDL2 C1 1836 12.504 0.921 19.145 0.0192 -0.5901 0.5884 - 1098CDL2 HG11 1837 12.422 0.849 19.163 -1.1922 0.9023 1.0537 - 1098CDL2 HG12 1838 12.514 0.902 19.036 -1.8743 -0.1658 0.3484 - 1098CDL2 P1 1839 12.481 1.176 19.085 0.2424 0.0274 -0.1298 - 1098CDL2 OP13 1840 12.379 1.283 19.096 0.0839 -0.1248 -0.1621 - 1098CDL2 OP14 1841 12.621 1.220 19.098 0.2682 -0.0334 -0.1307 - 1098CDL2 OP11 1842 12.466 1.053 19.186 0.5060 -0.1594 -0.3217 - 1098CDL2 OP12 1843 12.472 1.099 18.945 0.6482 -0.0098 -0.1421 - 1098CDL2 C11 1844 12.352 1.094 18.868 0.3561 0.1623 0.3013 - 1098CDL2 H11J 1845 12.302 1.193 18.855 -1.7144 -0.5669 2.6287 - 1098CDL2 H11K 1846 12.286 1.020 18.919 0.1191 1.0011 1.2170 - 1098CDL2 C12 1847 12.371 1.043 18.724 -0.1108 0.1268 0.2445 - 1098CDL2 H12J 1848 12.456 1.101 18.683 1.0579 -1.1340 0.8854 - 1098CDL2 O12 1849 12.245 1.067 18.661 -0.1391 -0.5714 0.0475 - 1098CDL2 CA1 1850 12.244 1.089 18.529 -0.2792 0.3697 0.1951 - 1098CDL2 OA1 1851 12.344 1.100 18.461 -0.4477 0.6411 -0.0003 - 1098CDL2 CA2 1852 12.101 1.113 18.483 -0.1351 0.2643 -0.3201 - 1098CDL2 H2A 1853 12.062 1.202 18.536 2.2678 0.7440 0.6758 - 1098CDL2 H2B 1854 12.034 1.028 18.507 -0.4434 1.0530 1.5898 - 1098CDL2 C13 1855 12.409 0.894 18.730 0.4202 0.2575 0.1238 - 1098CDL2 H13J 1856 12.467 0.878 18.823 0.5000 -1.8248 -0.2974 - 1098CDL2 H13K 1857 12.316 0.834 18.742 -0.2125 1.2626 0.3031 - 1098CDL2 O13 1858 12.477 0.864 18.608 0.4180 -0.3808 0.2808 - 1098CDL2 CB1 1859 12.608 0.885 18.600 0.3293 -0.1656 -0.6400 - 1098CDL2 OB1 1860 12.690 0.901 18.689 -0.3925 0.3498 -0.0845 - 1098CDL2 CB2 1861 12.639 0.880 18.451 -0.1796 -0.0995 -0.7543 - 1098CDL2 H2D 1862 12.621 0.775 18.420 1.6681 -0.7104 0.2622 - 1098CDL2 H2E 1863 12.571 0.949 18.397 -1.0095 0.4825 1.0095 - 1098CDL2 C32 1864 12.376 0.401 18.852 -0.3965 0.0525 0.3639 - 1098CDL2 H32J 1865 12.407 0.330 18.931 -1.1238 1.8742 2.2930 - 1098CDL2 O32 1866 12.379 0.338 18.724 0.1358 0.1998 0.2988 - 1098CDL2 CC1 1867 12.332 0.213 18.732 -0.0233 0.2519 0.1753 - 1098CDL2 OC1 1868 12.282 0.163 18.831 -0.6199 0.4971 -0.0079 - 1098CDL2 CC2 1869 12.347 0.138 18.601 -0.0612 0.0737 0.2671 - 1098CDL2 H2R 1870 12.326 0.030 18.618 2.3570 -0.5798 -0.9415 - 1098CDL2 H2S 1871 12.273 0.186 18.534 0.0722 1.2886 0.9982 - 1098CDL2 C33 1872 12.237 0.459 18.883 -0.2757 0.3313 0.3883 - 1098CDL2 H33J 1873 12.167 0.375 18.902 -0.7677 0.0977 -2.4695 - 1098CDL2 H33K 1874 12.228 0.512 18.980 -0.7176 -1.3294 1.2641 - 1098CDL2 O33 1875 12.185 0.552 18.788 -0.1822 0.6234 0.6422 - 1098CDL2 CD1 1876 12.095 0.505 18.701 0.0201 0.4200 0.5214 - 1098CDL2 OD1 1877 12.044 0.394 18.702 0.0408 0.4110 0.5283 - 1098CDL2 CD2 1878 12.085 0.601 18.583 -0.0902 -0.6661 -0.3623 - 1098CDL2 H2X 1879 12.004 0.564 18.516 -0.3994 -0.7041 0.0454 - 1098CDL2 H2Y 1880 12.056 0.703 18.615 1.9540 0.0747 -0.9197 - 1098CDL2 CA3 1881 12.095 1.132 18.331 0.4183 -0.2790 -0.4140 - 1098CDL2 H3A 1882 12.096 1.032 18.283 -1.1352 -0.4767 -0.0438 - 1098CDL2 H3B 1883 12.183 1.191 18.297 -1.4794 4.2835 2.4815 - 1098CDL2 CA4 1884 11.966 1.201 18.286 -0.0130 -0.6742 0.2039 - 1098CDL2 H4A 1885 11.962 1.182 18.176 0.1781 -0.4991 0.1722 - 1098CDL2 H4B 1886 11.883 1.137 18.323 -0.0853 0.8733 2.6952 - 1098CDL2 CA5 1887 11.961 1.351 18.315 0.0553 -0.6613 0.1515 - 1098CDL2 H5A 1888 12.060 1.390 18.345 1.2527 -1.8215 -2.2698 - 1098CDL2 H5B 1889 11.892 1.371 18.400 0.5747 1.0072 0.1700 - 1098CDL2 CA6 1890 11.897 1.423 18.196 0.1451 0.1259 0.5828 - 1098CDL2 H6A 1891 11.957 1.415 18.103 1.1787 0.5979 1.1975 - 1098CDL2 H6B 1892 11.794 1.382 18.187 0.1324 -0.0142 1.3777 - 1098CDL2 CA7 1893 11.871 1.570 18.231 -0.2004 0.1919 0.0610 - 1098CDL2 H7A 1894 11.869 1.584 18.341 2.3158 0.9190 0.0123 - 1098CDL2 H7B 1895 11.956 1.631 18.193 -1.2579 -0.0077 -2.6786 - 1098CDL2 CA8 1896 11.745 1.630 18.168 -0.4819 0.0530 0.5088 - 1098CDL2 H8A 1897 11.740 1.731 18.215 -4.5354 -0.2380 0.7223 - 1098CDL2 H8B 1898 11.656 1.574 18.204 -0.3746 -1.3369 -1.3973 - 1098CDL2 CA9 1899 11.751 1.629 18.018 0.0975 0.2571 0.5185 - 1098CDL2 H9A 1900 11.793 1.535 17.980 0.1462 0.5606 -0.1788 - 1098CDL2 CA10 1901 11.734 1.739 17.943 -0.2025 -0.1615 -0.0287 - 1098CDL2 H10A 1902 11.754 1.734 17.835 0.7011 -1.7322 0.2033 - 1098CDL2 CA11 1903 11.691 1.874 17.993 0.0155 -0.0356 -0.1856 - 1098CDL2 H11A 1904 11.784 1.921 18.031 0.1737 0.7893 -1.6119 - 1098CDL2 H11B 1905 11.614 1.865 18.073 0.4403 -1.7532 0.0273 - 1098CDL2 CA12 1906 11.632 1.976 17.896 -0.2134 0.4023 0.4174 - 1098CDL2 H12A 1907 11.674 1.973 17.793 2.1116 2.4498 1.2686 - 1098CDL2 H12B 1908 11.648 2.073 17.949 -1.5219 -0.1313 1.7933 - 1098CDL2 CA13 1909 11.480 1.971 17.876 -0.2720 0.2285 0.8956 - 1098CDL2 H13A 1910 11.432 2.012 17.967 0.2290 -0.9094 1.6755 - 1098CDL2 H13B 1911 11.445 1.866 17.872 1.5940 -0.3804 -0.0124 - 1098CDL2 CA14 1912 11.442 2.049 17.750 -0.1187 -0.6188 0.3376 - 1098CDL2 H14A 1913 11.489 2.001 17.661 -0.6823 -4.0721 1.9055 - 1098CDL2 H14B 1914 11.487 2.148 17.772 0.4255 -0.8874 0.4023 - 1098CDL2 CA15 1915 11.289 2.048 17.741 -0.1268 -0.0791 0.1566 - 1098CDL2 H15A 1916 11.263 1.941 17.758 -0.1667 0.1605 1.5844 - 1098CDL2 H15B 1917 11.238 2.102 17.823 -0.2034 0.6501 -0.3784 - 1098CDL2 CA16 1918 11.238 2.069 17.599 0.3774 -0.1961 -0.0446 - 1098CDL2 H16A 1919 11.297 2.015 17.522 0.4097 -1.0718 0.5927 - 1098CDL2 H16B 1920 11.255 2.177 17.579 -0.5083 0.0989 0.7627 - 1098CDL2 CA17 1921 11.090 2.032 17.580 0.2973 0.0803 0.0878 - 1098CDL2 H17A 1922 11.080 1.924 17.605 1.2324 -0.2555 -0.9714 - 1098CDL2 H17B 1923 11.032 2.088 17.656 2.0265 -2.0882 3.0388 - 1098CDL2 CA18 1924 11.033 2.068 17.444 0.0645 -0.3515 0.0774 - 1098CDL2 H18A 1925 10.932 2.025 17.427 -0.1863 0.6415 -0.9954 - 1098CDL2 H18B 1926 11.102 2.032 17.365 1.4472 0.3449 0.9880 - 1098CDL2 H18C 1927 11.029 2.178 17.432 0.1603 -0.4578 -0.9595 - 1098CDL2 CB3 1928 12.782 0.917 18.413 0.1540 0.0136 0.5852 - 1098CDL2 H3D 1929 12.827 0.999 18.474 0.4307 -0.2357 0.7043 - 1098CDL2 H3E 1930 12.853 0.832 18.425 -0.6202 -0.6316 0.5380 - 1098CDL2 CB4 1931 12.802 0.966 18.269 0.0731 -0.2888 0.4544 - 1098CDL2 H4D 1932 12.887 1.038 18.276 -0.0231 -0.2486 1.2316 - 1098CDL2 H4E 1933 12.712 1.019 18.232 0.9042 -0.0523 -1.2091 - 1098CDL2 CB5 1934 12.851 0.854 18.178 -0.2982 -0.1820 0.1256 - 1098CDL2 H5D 1935 12.911 0.780 18.235 1.2748 0.6103 -0.4897 - 1098CDL2 H5E 1936 12.760 0.807 18.135 0.0743 -0.2961 -0.5354 - 1098CDL2 CB6 1937 12.936 0.894 18.057 0.0490 0.2861 0.5433 - 1098CDL2 H6D 1938 12.976 0.796 18.022 -3.1290 -0.8678 0.1251 - 1098CDL2 H6E 1939 13.013 0.958 18.106 0.4664 0.8594 -0.8699 - 1098CDL2 CB7 1940 12.869 0.981 17.951 0.3966 -0.2511 -0.1277 - 1098CDL2 H7D 1941 12.828 1.067 18.008 0.8865 0.0714 -0.2658 - 1098CDL2 H7E 1942 12.784 0.924 17.907 -0.7091 0.7948 0.6353 - 1098CDL2 CB8 1943 12.963 1.042 17.848 0.5230 0.0095 0.1371 - 1098CDL2 H8D 1944 13.044 1.100 17.897 -0.0637 0.4213 0.6091 - 1098CDL2 H8E 1945 12.908 1.112 17.781 1.2888 0.0038 -0.5095 - 1098CDL2 CB9 1946 13.014 0.923 17.771 0.2047 0.0689 -0.1592 - 1098CDL2 H9D 1947 13.094 0.866 17.820 -0.9524 -0.8885 0.6283 - 1098CDL2 CB10 1948 12.975 0.880 17.650 0.0427 0.1116 -0.1328 - 1098CDL2 H10D 1949 13.032 0.800 17.602 0.6367 0.6822 -0.3837 - 1098CDL2 CB11 1950 12.865 0.943 17.569 -0.0892 -0.2033 -0.1940 - 1098CDL2 H11D 1951 12.792 1.000 17.630 -0.3723 -1.2196 0.4242 - 1098CDL2 H11E 1952 12.810 0.866 17.510 1.2537 0.2637 -2.0718 - 1098CDL2 CB12 1953 12.915 1.038 17.460 0.1163 0.3139 0.3462 - 1098CDL2 H12D 1954 12.959 1.131 17.503 -0.1184 -0.0748 1.4499 - 1098CDL2 H12E 1955 12.993 0.995 17.394 -0.2198 -0.2074 0.2949 - 1098CDL2 CB13 1956 12.798 1.083 17.372 0.1219 -0.1011 0.1300 - 1098CDL2 H13D 1957 12.760 0.996 17.314 -0.8294 1.4333 -1.5343 - 1098CDL2 H13E 1958 12.714 1.113 17.438 -0.2384 1.5431 -1.0667 - 1098CDL2 CB14 1959 12.829 1.206 17.287 -0.6669 -0.0013 -0.0069 - 1098CDL2 H14D 1960 12.934 1.189 17.255 -0.0969 0.9820 1.3160 - 1098CDL2 H14E 1961 12.828 1.302 17.342 -0.5387 0.5856 -1.0302 - 1098CDL2 CB15 1962 12.735 1.228 17.169 -0.3522 -0.2070 -0.2925 - 1098CDL2 H15D 1963 12.631 1.197 17.195 0.1900 -0.9428 1.0123 - 1098CDL2 H15E 1964 12.737 1.334 17.137 -1.7475 -0.2273 -0.4488 - 1098CDL2 CB16 1965 12.785 1.143 17.053 0.7482 -0.3203 0.2726 - 1098CDL2 H16D 1966 12.893 1.167 17.038 1.4256 -2.8297 1.0588 - 1098CDL2 H16E 1967 12.793 1.036 17.080 3.4143 -0.4948 -1.0885 - 1098CDL2 CB17 1968 12.700 1.149 16.926 0.2526 -0.2625 0.6084 - 1098CDL2 H17D 1969 12.591 1.144 16.952 0.1394 0.2777 0.2405 - 1098CDL2 H17E 1970 12.734 1.245 16.881 -1.4114 0.2229 0.3745 - 1098CDL2 CB18 1971 12.736 1.048 16.818 0.2961 -0.2391 0.6001 - 1098CDL2 H18D 1972 12.843 1.053 16.789 0.6177 0.2449 1.8908 - 1098CDL2 H18E 1973 12.685 1.088 16.727 2.8664 -1.8392 -1.5910 - 1098CDL2 H18F 1974 12.713 0.943 16.845 -0.7096 -0.4896 -1.1627 - 1098CDL2 CC3 1975 12.489 0.133 18.545 -0.1323 0.1907 0.0647 - 1098CDL2 H3R 1976 12.515 0.228 18.493 -0.9285 0.0468 -0.5895 - 1098CDL2 H3S 1977 12.565 0.109 18.623 0.9074 0.8450 -0.7261 - 1098CDL2 CC4 1978 12.521 0.021 18.446 0.1105 0.6084 -0.3208 - 1098CDL2 H4R 1979 12.625 0.032 18.408 -0.1094 -0.3302 -1.2196 - 1098CDL2 H4S 1980 12.506 -0.080 18.490 0.7905 2.2952 3.8379 - 1098CDL2 CC5 1981 12.435 0.027 18.319 -0.5029 -0.2144 0.0585 - 1098CDL2 H5R 1982 12.469 0.116 18.262 0.5303 -0.7279 -0.1441 - 1098CDL2 H5S 1983 12.329 0.036 18.351 -0.7836 1.7232 -1.4095 - 1098CDL2 CC6 1984 12.454 -0.100 18.236 -0.2948 0.0114 -0.2587 - 1098CDL2 H6R 1985 12.430 -0.199 18.282 0.7379 -0.0502 0.1611 - 1098CDL2 H6S 1986 12.563 -0.099 18.215 -0.1362 0.5420 0.5928 - 1098CDL2 CC7 1987 12.384 -0.089 18.100 -0.4635 0.4531 -0.1275 - 1098CDL2 H7R 1988 12.347 0.013 18.075 -0.0442 0.4983 -0.5674 - 1098CDL2 H7S 1989 12.297 -0.157 18.105 -0.3177 0.3579 1.2608 - 1098CDL2 CC8 1990 12.466 -0.131 17.979 0.1674 0.0949 0.4161 - 1098CDL2 H8R 1991 12.494 -0.239 17.984 -0.5575 -0.0896 0.5367 - 1098CDL2 H8S 1992 12.397 -0.130 17.892 0.5478 -0.0669 0.1167 - 1098CDL2 CC9 1993 12.584 -0.040 17.960 0.3850 -0.2585 0.1044 - 1098CDL2 H9R 1994 12.669 -0.061 18.026 0.9722 -0.2606 -0.6211 - 1098CDL2 CC10 1995 12.603 0.050 17.862 -0.1438 0.1381 0.3868 - 1098CDL2 H10R 1996 12.696 0.109 17.866 -0.2578 0.2907 0.8410 - 1098CDL2 CC11 1997 12.503 0.084 17.755 0.3191 0.4674 0.0594 - 1098CDL2 H11R 1998 12.505 0.191 17.724 1.5090 1.0846 2.2749 - 1098CDL2 H11S 1999 12.399 0.072 17.790 -0.3855 -1.6434 -2.6835 - 1098CDL2 CC12 2000 12.519 -0.006 17.632 -0.3633 0.2265 0.1456 - 1098CDL2 H12R 2001 12.515 -0.115 17.655 -0.5825 0.1460 -0.2983 - 1098CDL2 H12S 2002 12.614 0.001 17.574 -1.3455 -1.2531 -1.6622 - 1098CDL2 CC13 2003 12.406 0.025 17.533 -0.2665 0.2613 0.0551 - 1098CDL2 H13R 2004 12.407 -0.050 17.451 0.4394 -1.5167 1.6534 - 1098CDL2 H13S 2005 12.307 0.013 17.582 0.7501 0.2631 2.1526 - 1098CDL2 CC14 2006 12.418 0.158 17.460 0.0593 0.2558 0.0985 - 1098CDL2 H14R 2007 12.524 0.163 17.426 0.5694 -1.5705 1.4318 - 1098CDL2 H14S 2008 12.395 0.244 17.527 -0.3381 0.8266 -0.7642 - 1098CDL2 CC15 2009 12.318 0.168 17.345 -0.0208 0.1286 0.1632 - 1098CDL2 H15R 2010 12.319 0.068 17.297 0.2168 -0.6350 1.7746 - 1098CDL2 H15S 2011 12.354 0.244 17.272 1.8332 -0.1075 0.8155 - 1098CDL2 CC16 2012 12.172 0.191 17.384 -0.0199 0.2855 0.0526 - 1098CDL2 H16R 2013 12.138 0.111 17.453 0.4628 0.4400 0.4701 - 1098CDL2 H16S 2014 12.166 0.280 17.449 -0.1536 -0.9875 1.8157 - 1098CDL2 CC17 2015 12.090 0.208 17.256 0.2380 0.2989 -0.1069 - 1098CDL2 H17R 2016 12.135 0.290 17.196 -1.0627 0.3833 -0.9675 - 1098CDL2 H17S 2017 12.090 0.115 17.195 1.4466 0.4679 -0.3780 - 1098CDL2 CC18 2018 11.947 0.247 17.291 0.1406 -0.6601 0.5854 - 1098CDL2 H18R 2019 11.953 0.343 17.348 -2.3304 0.0131 -0.2850 - 1098CDL2 H18S 2020 11.889 0.272 17.199 0.6116 0.9538 0.7201 - 1098CDL2 H18T 2021 11.894 0.166 17.345 -3.8158 0.1956 -1.9408 - 1098CDL2 CD3 2022 12.217 0.610 18.506 0.1117 -0.8827 -0.0269 - 1098CDL2 H3X 2023 12.247 0.508 18.475 0.3115 -0.8596 0.0808 - 1098CDL2 H3Y 2024 12.297 0.655 18.570 -1.1068 0.3396 0.6358 - 1098CDL2 CD4 2025 12.194 0.698 18.383 -0.3079 -0.3975 0.3843 - 1098CDL2 H4X 2026 12.103 0.660 18.332 0.6931 -1.5675 -0.5391 - 1098CDL2 H4Y 2027 12.184 0.805 18.412 -0.5098 -0.7680 1.7084 - 1098CDL2 CD5 2028 12.319 0.690 18.295 -0.5010 1.0149 -0.0092 - 1098CDL2 H5X 2029 12.408 0.722 18.354 -1.6719 2.0959 1.1911 - 1098CDL2 H5Y 2030 12.327 0.581 18.276 -0.9610 0.4410 3.0618 - 1098CDL2 CD6 2031 12.319 0.761 18.160 -0.5354 0.4588 -0.3143 - 1098CDL2 H6X 2032 12.226 0.724 18.112 0.4438 -2.9248 0.3873 - 1098CDL2 H6Y 2033 12.301 0.870 18.172 1.1208 0.5752 1.1578 - 1098CDL2 CD7 2034 12.446 0.717 18.088 -0.3602 0.1237 0.2100 - 1098CDL2 H7X 2035 12.476 0.613 18.112 -1.7191 -0.0965 0.9012 - 1098CDL2 H7Y 2036 12.535 0.776 18.119 1.2493 -1.6718 -0.9171 - 1098CDL2 CD8 2037 12.429 0.741 17.937 0.1249 0.4733 0.1977 - 1098CDL2 H8X 2038 12.350 0.683 17.884 0.4224 0.3638 -0.1275 - 1098CDL2 H8Y 2039 12.407 0.847 17.915 2.3831 0.3474 -2.7651 - 1098CDL2 CD9 2040 12.554 0.712 17.858 -0.0239 -0.2136 0.2186 - 1098CDL2 H9X 2041 12.639 0.674 17.916 1.1907 -0.0448 -1.4534 - 1098CDL2 CD10 2042 12.569 0.730 17.726 0.2107 -0.2097 0.2393 - 1098CDL2 H10X 2043 12.672 0.719 17.688 0.9253 3.7632 0.8800 - 1098CDL2 CD11 2044 12.468 0.784 17.629 0.3346 -0.2039 0.1098 - 1098CDL2 H11X 2045 12.518 0.864 17.570 0.5323 -0.5469 -0.1929 - 1098CDL2 H11Y 2046 12.371 0.813 17.674 -0.0093 1.4603 -1.6987 - 1098CDL2 CD12 2047 12.441 0.673 17.527 -0.0842 -0.3397 0.3787 - 1098CDL2 H12X 2048 12.533 0.648 17.471 0.5183 -1.3234 1.7760 - 1098CDL2 H12Y 2049 12.409 0.580 17.580 -1.5253 -0.3555 -0.5248 - 1098CDL2 CD13 2050 12.339 0.702 17.417 0.4105 -0.2153 -0.0520 - 1098CDL2 H13X 2051 12.241 0.739 17.455 -0.0090 0.9119 -2.2058 - 1098CDL2 H13Y 2052 12.384 0.779 17.351 -1.9534 -0.7513 -2.2811 - 1098CDL2 CD14 2053 12.319 0.580 17.327 0.2755 -0.0531 -0.2292 - 1098CDL2 H14X 2054 12.273 0.497 17.385 -0.9435 -0.2743 -1.5059 - 1098CDL2 H14Y 2055 12.415 0.547 17.281 -0.2434 1.2091 -2.2506 - 1098CDL2 CD15 2056 12.225 0.611 17.210 0.1741 -0.2699 -0.2071 - 1098CDL2 H15X 2057 12.258 0.702 17.155 0.1799 -0.5886 -0.7413 - 1098CDL2 H15Y 2058 12.229 0.534 17.130 -1.7541 0.9406 -1.4960 - 1098CDL2 CD16 2059 12.081 0.627 17.259 0.2560 -0.8234 0.1951 - 1098CDL2 H16X 2060 12.068 0.701 17.342 -0.2481 -0.2485 -0.3955 - 1098CDL2 H16Y 2061 12.047 0.532 17.305 0.7721 -1.4444 -0.6960 - 1098CDL2 CD17 2062 11.994 0.673 17.142 0.5991 -0.1918 0.1703 - 1098CDL2 H17X 2063 11.887 0.654 17.164 1.0163 -1.0744 1.4753 - 1098CDL2 H17Y 2064 12.014 0.617 17.049 1.0932 -1.0095 0.7697 - 1098CDL2 CD18 2065 12.008 0.823 17.119 0.3109 -0.2349 -0.2761 - 1098CDL2 H18X 2066 12.113 0.840 17.086 0.0484 0.2339 -0.8489 - 1098CDL2 H18Y 2067 11.990 0.884 17.211 -0.5762 -0.1111 -0.5353 - 1098CDL2 H18Z 2068 11.939 0.860 17.040 -2.8109 -1.7847 1.6980 - 1099CDL2 C3 2069 13.828 0.535 18.741 -0.4820 -0.1548 0.2901 - 1099CDL2 HG31 2070 13.734 0.596 18.739 0.3125 1.0498 -0.1491 - 1099CDL2 HG32 2071 13.857 0.503 18.639 0.6901 0.6530 0.3797 - 1099CDL2 P3 2072 14.019 0.709 18.744 -0.4112 0.1395 0.2311 - 1099CDL2 OP33 2073 14.159 0.671 18.714 -0.4457 0.0828 0.1577 - 1099CDL2 OP34 2074 14.014 0.837 18.817 -0.1950 -0.0683 0.6103 - 1099CDL2 OP31 2075 13.928 0.600 18.819 -0.0704 -0.3493 -0.0656 - 1099CDL2 OP32 2076 13.944 0.738 18.606 0.0431 0.0800 -0.0349 - 1099CDL2 C31 2077 13.991 0.847 18.526 0.3805 0.0824 0.1752 - 1099CDL2 H31J 2078 14.000 0.945 18.577 -1.7261 1.3654 -1.9184 - 1099CDL2 H31K 2079 14.090 0.819 18.484 1.2935 -0.1650 2.4877 - 1099CDL2 C2 2080 13.789 0.399 18.801 0.0213 -0.3629 0.1532 - 1099CDL2 HG22 2081 13.696 0.359 18.755 -0.6448 1.6680 -0.2425 - 1099CDL2 OG12 2082 13.765 0.427 18.939 0.3241 0.0127 0.1377 - 1099CDL2 HO12 2083 13.820 0.504 18.951 -0.0200 0.2916 -0.1034 - 1099CDL2 C1 2084 13.903 0.296 18.788 -0.0045 -0.4215 0.3095 - 1099CDL2 HG11 2085 13.998 0.341 18.822 0.1671 0.3964 -1.2543 - 1099CDL2 HG12 2086 13.869 0.220 18.861 0.3393 0.1460 1.0547 - 1099CDL2 P1 2087 14.054 0.214 18.586 -0.0780 0.0533 0.3404 - 1099CDL2 OP13 2088 14.030 0.117 18.477 -1.4620 0.3027 0.4114 - 1099CDL2 OP14 2089 14.160 0.187 18.686 -0.0526 0.2380 0.3605 - 1099CDL2 OP11 2090 13.913 0.239 18.657 -0.2396 0.8295 -0.2538 - 1099CDL2 OP12 2091 14.063 0.358 18.517 1.1901 -0.2029 -0.0338 - 1099CDL2 C11 2092 13.972 0.377 18.408 0.7696 0.2181 0.3881 - 1099CDL2 H11J 2093 13.867 0.376 18.444 0.4826 -0.0199 -0.4240 - 1099CDL2 H11K 2094 13.981 0.292 18.336 -2.0891 1.8426 -1.8990 - 1099CDL2 C12 2095 13.990 0.511 18.335 -0.0865 -0.0640 -0.3466 - 1099CDL2 H12J 2096 14.014 0.583 18.417 0.1327 0.7552 -1.1412 - 1099CDL2 O12 2097 13.880 0.559 18.258 -0.5000 -0.2842 0.1118 - 1099CDL2 CA1 2098 13.834 0.478 18.163 -0.5080 -0.2948 0.1094 - 1099CDL2 OA1 2099 13.853 0.357 18.159 -0.0274 -0.2067 -0.2053 - 1099CDL2 CA2 2100 13.739 0.551 18.069 -0.3978 -0.3201 -0.0112 - 1099CDL2 H2A 2101 13.696 0.642 18.115 1.1240 1.6953 -2.5336 - 1099CDL2 H2B 2102 13.657 0.480 18.046 0.5721 -0.7340 -2.2769 - 1099CDL2 C13 2103 14.122 0.501 18.256 0.4109 0.0826 0.4153 - 1099CDL2 H13J 2104 14.110 0.416 18.185 -0.0512 0.3239 0.2138 - 1099CDL2 H13K 2105 14.201 0.472 18.328 0.5750 1.2696 0.7110 - 1099CDL2 O13 2106 14.166 0.618 18.187 0.4322 -0.2329 -0.0928 - 1099CDL2 CB1 2107 14.174 0.612 18.054 0.1905 0.1943 -0.1335 - 1099CDL2 OB1 2108 14.174 0.510 17.987 0.7965 -0.0250 0.1940 - 1099CDL2 CB2 2109 14.200 0.753 18.005 -0.5291 0.2613 -0.3153 - 1099CDL2 H2D 2110 14.297 0.787 18.047 -0.9466 0.4575 0.4841 - 1099CDL2 H2E 2111 14.119 0.815 18.050 0.5107 2.1725 -1.0526 - 1099CDL2 C32 2112 13.897 0.880 18.409 0.1672 0.0950 0.3362 - 1099CDL2 H32J 2113 13.861 0.791 18.353 0.6376 0.3049 -0.2989 - 1099CDL2 O32 2114 13.794 0.961 18.464 0.1423 -0.0034 0.4460 - 1099CDL2 CC1 2115 13.673 0.948 18.409 0.2702 0.1609 0.1266 - 1099CDL2 OC1 2116 13.648 0.871 18.318 -0.2676 -0.1536 0.5275 - 1099CDL2 CC2 2117 13.580 1.011 18.512 0.0512 -0.3072 0.2050 - 1099CDL2 H2R 2118 13.628 0.987 18.609 0.8167 -0.3097 -0.1773 - 1099CDL2 H2S 2119 13.570 1.121 18.500 0.7962 -0.0784 1.7134 - 1099CDL2 C33 2120 13.975 0.974 18.316 0.2350 -0.4131 -0.1285 - 1099CDL2 H33J 2121 14.021 1.054 18.379 -1.7711 -0.2772 1.1470 - 1099CDL2 H33K 2122 14.056 0.911 18.272 -0.4351 -1.6478 0.4250 - 1099CDL2 O33 2123 13.885 1.026 18.218 -0.0347 0.3106 0.5040 - 1099CDL2 CD1 2124 13.945 1.081 18.113 -0.0737 0.2448 0.4296 - 1099CDL2 OD1 2125 14.066 1.091 18.101 -0.0222 -0.1388 0.6772 - 1099CDL2 CD2 2126 13.851 1.133 18.005 -0.1452 0.1879 0.4718 - 1099CDL2 H2X 2127 13.907 1.184 17.924 -3.2930 0.2364 -1.6988 - 1099CDL2 H2Y 2128 13.779 1.203 18.052 -0.4171 1.1218 -1.3638 - 1099CDL2 CA3 2129 13.815 0.584 17.940 -0.4914 -1.5783 -0.3897 - 1099CDL2 H3A 2130 13.892 0.508 17.914 1.2702 0.6373 -1.6407 - 1099CDL2 H3B 2131 13.871 0.678 17.958 -1.3638 -1.2131 0.4065 - 1099CDL2 CA4 2132 13.734 0.586 17.810 0.0041 0.2959 -0.6672 - 1099CDL2 H4A 2133 13.648 0.655 17.821 -0.3502 -0.4692 1.2606 - 1099CDL2 H4B 2134 13.686 0.486 17.804 -0.7693 0.6379 0.0178 - 1099CDL2 CA5 2135 13.809 0.619 17.680 -0.0604 0.0720 -0.7597 - 1099CDL2 H5A 2136 13.868 0.713 17.683 0.2416 -0.1705 1.0733 - 1099CDL2 H5B 2137 13.879 0.534 17.674 -1.2338 -0.9124 -0.5409 - 1099CDL2 CA6 2138 13.720 0.618 17.555 -0.4900 -0.0835 -0.4534 - 1099CDL2 H6A 2139 13.675 0.517 17.548 -1.0390 0.0341 1.2842 - 1099CDL2 H6B 2140 13.636 0.688 17.574 0.4399 1.2506 -1.2372 - 1099CDL2 CA7 2141 13.789 0.647 17.422 -0.2418 0.3814 -0.2319 - 1099CDL2 H7A 2142 13.872 0.574 17.408 -1.7071 -1.3021 -0.0682 - 1099CDL2 H7B 2143 13.828 0.751 17.422 1.6258 -0.3162 -1.1589 - 1099CDL2 CA8 2144 13.697 0.647 17.300 -1.0405 -0.4453 0.3657 - 1099CDL2 H8A 2145 13.649 0.547 17.298 -4.2268 1.0973 -1.5861 - 1099CDL2 H8B 2146 13.613 0.719 17.310 0.4655 1.3683 -0.0143 - 1099CDL2 CA9 2147 13.773 0.660 17.171 -0.5899 -0.7464 0.5806 - 1099CDL2 H9A 2148 13.883 0.650 17.173 -0.5077 0.5604 1.4968 - 1099CDL2 CA10 2149 13.713 0.680 17.052 0.2121 0.6296 0.4151 - 1099CDL2 H10A 2150 13.780 0.703 16.968 -0.1746 0.9230 0.1993 - 1099CDL2 CA11 2151 13.568 0.673 17.016 0.2513 0.2882 0.3076 - 1099CDL2 H11A 2152 13.511 0.707 17.105 0.2142 -1.3757 0.9251 - 1099CDL2 H11B 2153 13.532 0.573 16.983 1.0135 0.5294 -1.2299 - 1099CDL2 CA12 2154 13.541 0.769 16.900 -0.3436 -0.2996 -0.0490 - 1099CDL2 H12A 2155 13.545 0.870 16.946 -2.2623 -0.0040 -0.5266 - 1099CDL2 H12B 2156 13.632 0.740 16.842 0.7959 -0.8813 2.0332 - 1099CDL2 CA13 2157 13.401 0.757 16.840 -0.4518 0.2133 0.0716 - 1099CDL2 H13A 2158 13.339 0.731 16.927 -1.7194 1.8580 -0.3397 - 1099CDL2 H13B 2159 13.411 0.672 16.768 2.9722 0.7593 -0.1171 - 1099CDL2 CA14 2160 13.356 0.888 16.775 0.1509 0.8013 0.8370 - 1099CDL2 H14A 2161 13.358 0.965 16.854 4.1385 1.2623 0.3511 - 1099CDL2 H14B 2162 13.452 0.891 16.719 1.4436 -1.0015 2.9257 - 1099CDL2 CA15 2163 13.217 0.890 16.711 0.2268 -0.7046 0.6437 - 1099CDL2 H15A 2164 13.192 0.997 16.696 0.5578 -0.3443 2.5701 - 1099CDL2 H15B 2165 13.126 0.857 16.766 -0.3476 1.8439 1.2342 - 1099CDL2 CA16 2166 13.211 0.797 16.590 -0.1301 -0.8131 0.7322 - 1099CDL2 H16A 2167 13.279 0.710 16.581 -0.2394 -0.5904 -2.3281 - 1099CDL2 H16B 2168 13.118 0.757 16.544 2.6209 -3.4184 -2.6133 - 1099CDL2 CA17 2169 13.278 0.851 16.464 -1.0126 -0.2241 0.5363 - 1099CDL2 H17A 2170 13.387 0.875 16.463 -0.4936 -2.5998 -0.3906 - 1099CDL2 H17B 2171 13.258 0.960 16.463 1.0713 0.1586 -2.3855 - 1099CDL2 CA18 2172 13.254 0.760 16.344 -0.0086 -0.3701 0.4269 - 1099CDL2 H18A 2173 13.256 0.653 16.374 2.8744 0.0004 1.5201 - 1099CDL2 H18B 2174 13.159 0.784 16.291 0.3562 3.0500 1.3109 - 1099CDL2 H18C 2175 13.333 0.772 16.267 -0.4180 1.2075 0.2516 - 1099CDL2 CB3 2176 14.206 0.767 17.853 -0.3519 -0.1264 -0.3516 - 1099CDL2 H3D 2177 14.120 0.713 17.810 0.9422 0.3345 -3.5699 - 1099CDL2 H3E 2178 14.300 0.720 17.816 -0.2403 -0.0887 -0.1054 - 1099CDL2 CB4 2179 14.211 0.910 17.797 0.4157 -0.1153 -0.2488 - 1099CDL2 H4D 2180 14.192 0.914 17.688 2.8915 0.4038 -0.6694 - 1099CDL2 H4E 2181 14.129 0.961 17.851 -0.2357 -1.8208 0.3684 - 1099CDL2 CB5 2182 14.338 0.990 17.828 0.3243 0.1588 -0.5998 - 1099CDL2 H5D 2183 14.361 0.988 17.937 2.0743 -1.3260 -0.9998 - 1099CDL2 H5E 2184 14.428 0.940 17.786 0.2897 0.6039 -1.1973 - 1099CDL2 CB6 2185 14.333 1.138 17.790 0.4315 0.2068 -0.4184 - 1099CDL2 H6D 2186 14.417 1.188 17.842 0.0544 -0.5134 0.8675 - 1099CDL2 H6E 2187 14.243 1.183 17.836 0.9888 0.3727 0.5119 - 1099CDL2 CB7 2188 14.348 1.170 17.641 0.3792 -0.2460 -0.5254 - 1099CDL2 H7D 2189 14.438 1.120 17.598 -0.6845 -1.9361 -0.8000 - 1099CDL2 H7E 2190 14.260 1.126 17.589 1.3233 -3.3409 0.4661 - 1099CDL2 CB8 2191 14.348 1.318 17.602 -0.4077 -0.0693 0.1484 - 1099CDL2 H8D 2192 14.350 1.323 17.491 1.2690 -1.3160 0.1020 - 1099CDL2 H8E 2193 14.252 1.365 17.632 -0.5678 -0.2391 -0.1173 - 1099CDL2 CB9 2194 14.461 1.395 17.664 -0.0820 -0.6726 0.3171 - 1099CDL2 H9D 2195 14.454 1.406 17.773 -1.1165 -0.2439 0.2102 - 1099CDL2 CB10 2196 14.578 1.439 17.615 -0.5056 0.0713 -0.0230 - 1099CDL2 H10D 2197 14.639 1.501 17.683 -0.5772 1.2890 -1.0809 - 1099CDL2 CB11 2198 14.618 1.444 17.471 0.4977 -0.2384 0.2445 - 1099CDL2 H11D 2199 14.708 1.379 17.457 0.9545 0.4019 0.2135 - 1099CDL2 H11E 2200 14.534 1.408 17.408 0.9629 -0.9376 0.0233 - 1099CDL2 CB12 2201 14.631 1.590 17.430 0.1244 -0.2172 0.2058 - 1099CDL2 H12D 2202 14.535 1.644 17.439 0.0943 -0.0764 -0.9377 - 1099CDL2 H12E 2203 14.707 1.648 17.488 -0.0638 1.7728 -1.5178 - 1099CDL2 CB13 2204 14.677 1.591 17.284 0.0876 0.2683 0.1775 - 1099CDL2 H13D 2205 14.760 1.516 17.287 1.8198 2.2390 1.6845 - 1099CDL2 H13E 2206 14.597 1.568 17.210 0.3921 0.2848 -0.1643 - 1099CDL2 CB14 2207 14.732 1.729 17.245 0.5664 0.0212 0.0043 - 1099CDL2 H14D 2208 14.650 1.803 17.251 -0.2433 -0.9647 1.1626 - 1099CDL2 H14E 2209 14.802 1.773 17.319 0.7725 3.0339 -1.9841 - 1099CDL2 CB15 2210 14.797 1.744 17.108 0.0277 -0.3098 -0.3061 - 1099CDL2 H15D 2211 14.721 1.699 17.041 1.8685 -1.2464 -1.7773 - 1099CDL2 H15E 2212 14.891 1.685 17.106 0.8240 0.9587 -1.0096 - 1099CDL2 CB16 2213 14.831 1.888 17.067 0.0114 -0.3163 -0.3341 - 1099CDL2 H16D 2214 14.748 1.959 17.090 -0.4182 -0.4143 -1.5887 - 1099CDL2 H16E 2215 14.917 1.917 17.131 -0.8682 0.1302 0.6532 - 1099CDL2 CB17 2216 14.875 1.899 16.921 0.2256 0.2184 -0.2324 - 1099CDL2 H17D 2217 14.944 1.815 16.900 -0.7327 -0.2383 -1.5545 - 1099CDL2 H17E 2218 14.782 1.874 16.867 0.7844 0.2976 -1.2260 - 1099CDL2 CB18 2219 14.930 2.030 16.866 0.0915 0.0262 -0.8174 - 1099CDL2 H18D 2220 15.023 2.061 16.918 -1.5427 0.1279 2.0777 - 1099CDL2 H18E 2221 14.858 2.110 16.896 -0.1053 -0.5105 0.1362 - 1099CDL2 H18F 2222 14.922 2.021 16.756 1.2350 -0.2510 -0.8796 - 1099CDL2 CC3 2223 13.438 0.954 18.520 -0.0295 -0.1200 0.1669 - 1099CDL2 H3R 2224 13.441 0.845 18.539 0.4262 0.1894 1.8908 - 1099CDL2 H3S 2225 13.393 1.006 18.607 -1.3763 -3.4656 1.4714 - 1099CDL2 CC4 2226 13.340 0.986 18.406 0.3541 0.2473 -0.0605 - 1099CDL2 H4R 2227 13.263 0.907 18.403 0.5773 -0.0643 2.2219 - 1099CDL2 H4S 2228 13.400 0.990 18.313 0.9037 -2.2756 0.1920 - 1099CDL2 CC5 2229 13.262 1.117 18.419 0.3613 0.2906 -0.4811 - 1099CDL2 H5R 2230 13.329 1.203 18.443 -0.3848 1.3188 -2.0443 - 1099CDL2 H5S 2231 13.196 1.101 18.506 -0.1355 -1.1712 -1.1215 - 1099CDL2 CC6 2232 13.163 1.141 18.305 0.3369 0.3171 -0.4433 - 1099CDL2 H6R 2233 13.093 1.056 18.314 0.5160 -0.0829 -2.8501 - 1099CDL2 H6S 2234 13.212 1.134 18.205 1.1279 -0.0802 -0.0358 - 1099CDL2 CC7 2235 13.104 1.282 18.301 0.5959 0.4429 0.0804 - 1099CDL2 H7R 2236 13.184 1.359 18.308 0.4809 0.3720 2.3722 - 1099CDL2 H7S 2237 13.029 1.291 18.383 0.5234 -0.9822 0.1637 - 1099CDL2 CC8 2238 13.037 1.310 18.166 -0.3692 -0.1963 0.4429 - 1099CDL2 H8R 2239 12.955 1.236 18.154 -0.2792 -0.0799 -0.9256 - 1099CDL2 H8S 2240 13.112 1.281 18.089 -2.1793 -0.8156 -1.0709 - 1099CDL2 CC9 2241 12.994 1.450 18.135 -0.0035 -0.1811 -0.0012 - 1099CDL2 H9R 2242 13.044 1.525 18.197 -0.8110 0.3952 -0.0492 - 1099CDL2 CC10 2243 12.923 1.492 18.029 0.5124 0.4030 -0.1269 - 1099CDL2 H10R 2244 12.902 1.596 18.001 0.2429 -0.2681 -2.4258 - 1099CDL2 CC11 2245 12.837 1.400 17.947 0.1365 0.6897 -0.0645 - 1099CDL2 H11R 2246 12.741 1.406 18.001 -0.3472 -0.9156 -0.7286 - 1099CDL2 H11S 2247 12.876 1.296 17.954 1.1062 1.0559 0.0651 - 1099CDL2 CC12 2248 12.817 1.442 17.801 -0.3109 0.4315 -0.0608 - 1099CDL2 H12R 2249 12.798 1.552 17.804 -1.6863 0.2164 -1.0288 - 1099CDL2 H12S 2250 12.907 1.417 17.741 -1.9793 -1.9285 -1.5435 - 1099CDL2 CC13 2251 12.700 1.376 17.729 -0.0320 -0.4664 0.3058 - 1099CDL2 H13R 2252 12.607 1.372 17.790 -1.0006 1.0224 -1.0952 - 1099CDL2 H13S 2253 12.724 1.269 17.709 0.4362 -0.3921 0.4791 - 1099CDL2 CC14 2254 12.669 1.452 17.600 -0.1142 0.1021 0.6589 - 1099CDL2 H14R 2255 12.685 1.560 17.621 -3.2907 0.8684 -0.8318 - 1099CDL2 H14S 2256 12.731 1.434 17.510 -1.4131 -0.6798 -0.0818 - 1099CDL2 CC15 2257 12.523 1.439 17.556 -0.0671 0.0847 0.5212 - 1099CDL2 H15R 2258 12.503 1.497 17.463 -1.1409 0.2911 0.8791 - 1099CDL2 H15S 2259 12.452 1.472 17.635 -0.9803 1.0282 -0.6863 - 1099CDL2 CC16 2260 12.485 1.295 17.522 0.1691 0.2258 -0.3672 - 1099CDL2 H16R 2261 12.505 1.231 17.610 -2.2269 0.1361 0.1194 - 1099CDL2 H16S 2262 12.547 1.253 17.440 -0.4173 -3.0646 0.8422 - 1099CDL2 CC17 2263 12.336 1.282 17.487 -0.1121 0.4401 0.7587 - 1099CDL2 H17R 2264 12.312 1.345 17.399 -0.7920 0.3835 0.9157 - 1099CDL2 H17S 2265 12.270 1.306 17.573 0.5595 0.4733 1.2736 - 1099CDL2 CC18 2266 12.317 1.138 17.438 -0.0141 0.4642 0.6465 - 1099CDL2 H18R 2267 12.338 1.055 17.508 -1.1353 -0.8554 -0.5733 - 1099CDL2 H18S 2268 12.212 1.132 17.401 -0.0022 2.0388 0.3391 - 1099CDL2 H18T 2269 12.373 1.120 17.344 -1.5770 -0.0684 -0.1851 - 1099CDL2 CD3 2270 13.769 1.013 17.957 0.0623 0.1779 0.1523 - 1099CDL2 H3X 2271 13.703 0.989 18.043 2.2359 0.9235 2.0271 - 1099CDL2 H3Y 2272 13.833 0.924 17.934 -0.1698 -0.0156 0.2704 - 1099CDL2 CD4 2273 13.682 1.059 17.840 -0.1775 -0.5574 0.0398 - 1099CDL2 H4X 2274 13.625 1.152 17.858 -1.3940 -1.4707 0.9053 - 1099CDL2 H4Y 2275 13.746 1.073 17.750 -0.2961 1.5830 0.2977 - 1099CDL2 CD5 2276 13.573 0.956 17.807 -0.6097 -0.0410 -0.1685 - 1099CDL2 H5X 2277 13.630 0.866 17.776 1.0954 0.9473 0.0676 - 1099CDL2 H5Y 2278 13.511 0.924 17.893 0.6562 -0.8257 0.4391 - 1099CDL2 CD6 2279 13.483 1.010 17.696 -0.3194 -0.0785 -0.4210 - 1099CDL2 H6X 2280 13.455 0.915 17.646 -2.7572 0.9547 -1.0283 - 1099CDL2 H6Y 2281 13.538 1.076 17.625 0.8907 0.5255 1.0756 - 1099CDL2 CD7 2282 13.365 1.088 17.755 -0.0000 -0.1633 0.3239 - 1099CDL2 H7X 2283 13.402 1.172 17.818 0.4478 1.4617 -2.0647 - 1099CDL2 H7Y 2284 13.304 1.018 17.815 0.7452 0.8547 2.2903 - 1099CDL2 CD8 2285 13.278 1.151 17.646 0.1215 -0.0817 0.2793 - 1099CDL2 H8X 2286 13.242 1.072 17.578 0.9259 0.6898 -1.0482 - 1099CDL2 H8Y 2287 13.188 1.197 17.694 1.1709 -1.7063 3.8446 - 1099CDL2 CD9 2288 13.353 1.268 17.589 0.3303 -0.3539 -0.0206 - 1099CDL2 H9X 2289 13.389 1.328 17.674 -0.3892 -0.0430 0.0715 - 1099CDL2 CD10 2290 13.379 1.292 17.460 0.0673 -0.2475 -0.0537 - 1099CDL2 H10X 2291 13.449 1.373 17.437 1.0054 -0.9665 0.2923 - 1099CDL2 CD11 2292 13.322 1.209 17.347 0.3564 -0.2963 -0.1478 - 1099CDL2 H11X 2293 13.391 1.128 17.314 0.3819 -0.7688 1.0539 - 1099CDL2 H11Y 2294 13.233 1.155 17.383 -2.3747 3.9635 -0.4254 - 1099CDL2 CD12 2295 13.271 1.290 17.228 -0.5620 -0.3070 0.2324 - 1099CDL2 H12X 2296 13.353 1.355 17.191 -1.4861 -0.6151 -2.4171 - 1099CDL2 H12Y 2297 13.186 1.356 17.256 -1.4004 0.0733 -3.1759 - 1099CDL2 CD13 2298 13.225 1.202 17.111 -0.1082 -0.0997 -0.0977 - 1099CDL2 H13X 2299 13.311 1.141 17.075 1.6768 0.4797 3.0567 - 1099CDL2 H13Y 2300 13.151 1.129 17.149 2.4659 -2.6191 0.1737 - 1099CDL2 CD14 2301 13.159 1.280 16.998 0.2541 0.0478 -0.2028 - 1099CDL2 H14X 2302 13.229 1.364 16.979 1.9859 -1.5302 -0.8540 - 1099CDL2 H14Y 2303 13.062 1.322 17.032 -0.1300 -2.0152 1.2711 - 1099CDL2 CD15 2304 13.142 1.194 16.872 -0.2688 0.1529 -0.2102 - 1099CDL2 H15X 2305 13.241 1.148 16.851 -0.3182 -0.0949 0.1093 - 1099CDL2 H15Y 2306 13.071 1.112 16.898 -0.7622 0.3249 -1.0302 - 1099CDL2 CD16 2307 13.095 1.291 16.763 0.4430 0.6099 -0.1042 - 1099CDL2 H16X 2308 13.161 1.380 16.756 2.0618 -0.5784 -0.1736 - 1099CDL2 H16Y 2309 12.996 1.330 16.793 0.6162 0.3923 0.7608 - 1099CDL2 CD17 2310 13.080 1.227 16.625 0.5012 0.3825 -0.0164 - 1099CDL2 H17X 2311 13.014 1.138 16.632 -1.6808 1.8083 -2.1567 - 1099CDL2 H17Y 2312 13.176 1.191 16.582 0.3733 -0.6412 0.5572 - 1099CDL2 CD18 2313 13.013 1.322 16.525 0.4727 0.1566 -0.2054 - 1099CDL2 H18X 2314 12.937 1.391 16.566 0.8579 1.0047 -0.8956 - 1099CDL2 H18Y 2315 13.088 1.389 16.477 -0.1148 0.9042 -0.0804 - 1099CDL2 H18Z 2316 12.961 1.256 16.452 -0.1169 -1.9879 2.1383 - 1100CDL2 C3 2317 3.951 11.753 17.539 -0.7052 -0.2512 -0.1716 - 1100CDL2 HG31 2318 3.847 11.746 17.577 -0.7297 -3.4854 -0.7898 - 1100CDL2 HG32 2319 4.020 11.754 17.627 -0.3386 2.9197 -0.4965 - 1100CDL2 P3 2320 4.130 11.595 17.429 0.4106 -0.0849 0.4674 - 1100CDL2 OP33 2321 4.177 11.562 17.565 -0.5599 -0.1189 0.7830 - 1100CDL2 OP34 2322 4.130 11.488 17.326 -0.5126 0.1558 0.2121 - 1100CDL2 OP31 2323 3.979 11.644 17.451 0.3349 -0.0825 -0.0571 - 1100CDL2 OP32 2324 4.225 11.710 17.373 -0.4797 0.3686 -0.1434 - 1100CDL2 C31 2325 4.215 11.771 17.245 -0.0313 0.1544 -0.2832 - 1100CDL2 H31J 2326 4.278 11.717 17.171 0.7808 1.3828 -0.4920 - 1100CDL2 H31K 2327 4.110 11.783 17.209 -0.2609 -0.0257 0.3377 - 1100CDL2 C2 2328 3.962 11.890 17.471 0.2000 -0.1088 0.2595 - 1100CDL2 HG22 2329 4.066 11.916 17.442 -0.9113 2.4449 -1.4894 - 1100CDL2 OG12 2330 3.931 11.984 17.573 -0.2709 -0.6605 0.6111 - 1100CDL2 HO12 2331 3.896 12.053 17.516 -0.3996 -0.8575 0.4635 - 1100CDL2 C1 2332 3.870 11.921 17.352 0.4550 0.4532 0.1971 - 1100CDL2 HG11 2333 3.903 11.851 17.272 -0.6709 1.0537 -0.8008 - 1100CDL2 HG12 2334 3.768 11.894 17.388 -0.0472 0.4309 -1.2402 - 1100CDL2 P1 2335 3.764 12.154 17.271 0.0519 -0.1895 0.3317 - 1100CDL2 OP13 2336 3.693 12.208 17.389 0.3297 0.6062 0.1509 - 1100CDL2 OP14 2337 3.822 12.265 17.193 -0.5468 -0.1394 -0.0329 - 1100CDL2 OP11 2338 3.884 12.059 17.317 0.6555 0.3757 -0.0631 - 1100CDL2 OP12 2339 3.660 12.056 17.197 0.2349 0.0708 -0.2665 - 1100CDL2 C11 2340 3.643 12.083 17.058 -0.8908 -0.5378 -0.2530 - 1100CDL2 H11J 2341 3.544 12.039 17.031 -2.2951 0.4312 3.2650 - 1100CDL2 H11K 2342 3.623 12.193 17.059 2.0080 0.0134 -0.3903 - 1100CDL2 C12 2343 3.745 12.028 16.957 -0.4121 -0.1310 0.0236 - 1100CDL2 H12J 2344 3.839 12.081 16.984 -0.7332 0.4021 0.0838 - 1100CDL2 O12 2345 3.703 12.059 16.824 -0.1361 -0.0403 -0.0471 - 1100CDL2 CA1 2346 3.793 12.087 16.730 -0.0382 0.3349 0.1643 - 1100CDL2 OA1 2347 3.912 12.110 16.746 -0.0823 0.7315 -0.0499 - 1100CDL2 CA2 2348 3.728 12.089 16.592 0.1200 -0.3259 0.0962 - 1100CDL2 H2A 2349 3.705 12.194 16.567 -0.9927 -0.2177 1.5280 - 1100CDL2 H2B 2350 3.631 12.034 16.591 -0.7043 1.1329 0.0679 - 1100CDL2 C13 2351 3.775 11.878 16.973 0.2556 0.0281 0.3436 - 1100CDL2 H13J 2352 3.777 11.873 17.084 2.3119 -1.4333 0.2489 - 1100CDL2 H13K 2353 3.690 11.822 16.930 1.3547 1.6901 -4.0417 - 1100CDL2 O13 2354 3.901 11.834 16.921 0.2469 -0.2028 0.5257 - 1100CDL2 CB1 2355 3.893 11.791 16.795 -0.1539 0.0231 0.4755 - 1100CDL2 OB1 2356 3.789 11.774 16.735 0.0535 0.8572 -0.1232 - 1100CDL2 CB2 2357 4.033 11.752 16.751 -0.3432 0.2728 -0.3486 - 1100CDL2 H2D 2358 4.099 11.722 16.835 1.1840 0.0704 -1.6243 - 1100CDL2 H2E 2359 4.068 11.852 16.718 0.0515 0.7392 1.4844 - 1100CDL2 C32 2360 4.267 11.916 17.251 -0.1632 0.1952 -0.2822 - 1100CDL2 H32J 2361 4.240 11.952 17.353 1.6380 3.8114 -1.0590 - 1100CDL2 O32 2362 4.205 12.009 17.162 -0.3496 0.0057 -0.3473 - 1100CDL2 CC1 2363 4.197 11.972 17.034 -0.1064 -0.2783 -0.2809 - 1100CDL2 OC1 2364 4.237 11.867 16.986 0.2973 -0.2202 -0.0831 - 1100CDL2 CC2 2365 4.153 12.089 16.948 -0.0613 -0.0122 0.0655 - 1100CDL2 H2R 2366 4.043 12.081 16.931 -0.0754 -0.0088 0.1701 - 1100CDL2 H2S 2367 4.169 12.183 17.004 -0.0723 -0.1226 0.2586 - 1100CDL2 C33 2368 4.418 11.940 17.256 -0.0405 -0.5616 -0.1819 - 1100CDL2 H33J 2369 4.443 12.040 17.300 -0.3093 -0.1816 -0.8914 - 1100CDL2 H33K 2370 4.462 11.870 17.330 -1.6561 -1.3486 0.0240 - 1100CDL2 O33 2371 4.476 11.930 17.125 -0.2538 -0.1963 -0.2999 - 1100CDL2 CD1 2372 4.560 11.829 17.100 -0.2727 -0.3166 0.1340 - 1100CDL2 OD1 2373 4.603 11.749 17.181 0.1100 -0.2230 0.0449 - 1100CDL2 CD2 2374 4.612 11.849 16.959 -0.2671 -0.5654 0.1061 - 1100CDL2 H2X 2375 4.673 11.763 16.925 0.5824 -0.3240 0.9986 - 1100CDL2 H2Y 2376 4.533 11.859 16.882 -1.7738 1.5836 1.8882 - 1100CDL2 CA3 2377 3.809 12.010 16.489 0.3391 0.4587 -0.3447 - 1100CDL2 H3A 2378 3.855 11.918 16.530 0.4455 0.5967 -0.1429 - 1100CDL2 H3B 2379 3.743 11.989 16.402 -0.6938 3.2008 -0.2310 - 1100CDL2 CA4 2380 3.933 12.086 16.441 0.2835 0.6359 -0.2022 - 1100CDL2 H4A 2381 4.014 12.087 16.516 -0.2418 -0.0225 0.3548 - 1100CDL2 H4B 2382 3.901 12.188 16.407 0.0587 1.0492 1.2429 - 1100CDL2 CA5 2383 4.002 12.015 16.325 0.6201 0.1515 0.2805 - 1100CDL2 H5A 2384 3.918 12.005 16.253 -0.2937 0.2291 1.3535 - 1100CDL2 H5B 2385 4.024 11.911 16.357 -0.0623 0.1539 0.7255 - 1100CDL2 CA6 2386 4.125 12.072 16.253 0.9568 -0.4071 0.4041 - 1100CDL2 H6A 2387 4.205 12.054 16.328 -0.4333 0.3602 2.0958 - 1100CDL2 H6B 2388 4.118 12.183 16.253 -2.2851 -0.5773 -1.2481 - 1100CDL2 CA7 2389 4.148 12.028 16.108 0.2402 -0.5443 0.3313 - 1100CDL2 H7A 2390 4.043 12.009 16.076 0.2864 -0.0334 -0.1125 - 1100CDL2 H7B 2391 4.204 11.933 16.097 1.0572 -0.2402 1.9001 - 1100CDL2 CA8 2392 4.215 12.128 16.013 -0.4413 -0.1172 0.2846 - 1100CDL2 H8A 2393 4.161 12.224 16.008 1.5956 0.9901 -0.3916 - 1100CDL2 H8B 2394 4.313 12.142 16.064 -0.1180 -1.1763 -0.0309 - 1100CDL2 CA9 2395 4.237 12.064 15.879 0.6891 0.5569 0.1422 - 1100CDL2 H9A 2396 4.204 11.959 15.871 -0.5563 1.0588 -1.3214 - 1100CDL2 CA10 2397 4.321 12.107 15.784 0.5443 -0.5269 -0.4733 - 1100CDL2 H10A 2398 4.320 12.047 15.692 -1.5449 0.6188 -1.1927 - 1100CDL2 CA11 2399 4.391 12.239 15.782 0.3947 -0.4347 0.0357 - 1100CDL2 H11A 2400 4.368 12.310 15.864 1.2359 0.5431 -0.5628 - 1100CDL2 H11B 2401 4.362 12.294 15.690 -1.3559 -0.4280 0.5942 - 1100CDL2 CA12 2402 4.539 12.199 15.773 0.5068 0.0444 -0.2737 - 1100CDL2 H12A 2403 4.590 12.295 15.750 1.1093 -0.2476 -0.1066 - 1100CDL2 H12B 2404 4.563 12.133 15.687 -0.4308 -1.1766 0.4002 - 1100CDL2 CA13 2405 4.599 12.149 15.904 -0.3449 0.5131 0.3020 - 1100CDL2 H13A 2406 4.558 12.048 15.928 0.5098 0.3817 1.1971 - 1100CDL2 H13B 2407 4.573 12.220 15.985 -1.3416 -0.1640 0.5941 - 1100CDL2 CA14 2408 4.750 12.126 15.896 -0.4135 0.0176 0.3792 - 1100CDL2 H14A 2409 4.776 12.068 15.804 -2.1391 -2.5353 1.5000 - 1100CDL2 H14B 2410 4.799 12.224 15.880 -0.4399 -0.3140 -1.7710 - 1100CDL2 CA15 2411 4.818 12.061 16.016 -0.4132 -0.5387 0.0754 - 1100CDL2 H15A 2412 4.796 12.115 16.111 -2.0081 -2.0674 0.5784 - 1100CDL2 H15B 2413 4.771 11.961 16.027 -0.0580 -0.7428 -0.2526 - 1100CDL2 CA16 2414 4.965 12.028 15.989 -0.2305 0.3062 0.0486 - 1100CDL2 H16A 2415 5.015 12.122 15.954 -0.5936 -0.0458 -1.4111 - 1100CDL2 H16B 2416 4.976 11.950 15.910 0.0924 0.6431 -0.2329 - 1100CDL2 CA17 2417 5.017 11.978 16.124 0.1039 0.4990 -0.0014 - 1100CDL2 H17A 2418 4.990 12.053 16.201 1.0364 -1.3743 2.1560 - 1100CDL2 H17B 2419 4.961 11.884 16.145 0.0707 0.9724 2.0639 - 1100CDL2 CA18 2420 5.164 11.940 16.125 -0.1851 -0.6508 -0.3844 - 1100CDL2 H18A 2421 5.183 11.849 16.063 2.4868 -1.6823 1.9021 - 1100CDL2 H18B 2422 5.233 12.021 16.092 -1.3780 -0.0131 -1.3081 - 1100CDL2 H18C 2423 5.203 11.912 16.226 -2.0368 1.8173 1.0212 - 1100CDL2 CB3 2424 4.035 11.647 16.639 0.1211 0.4406 -0.5052 - 1100CDL2 H3D 2425 4.142 11.634 16.614 0.5274 1.6119 0.6068 - 1100CDL2 H3E 2426 3.988 11.668 16.541 -3.0767 7.3032 2.4119 - 1100CDL2 CB4 2427 3.969 11.514 16.679 0.6299 0.1624 -0.5963 - 1100CDL2 H4D 2428 3.877 11.551 16.730 1.1101 -2.8517 2.4984 - 1100CDL2 H4E 2429 3.933 11.448 16.597 -2.1879 2.1969 -1.0208 - 1100CDL2 CB5 2430 4.048 11.415 16.763 0.1836 -0.0362 -0.4049 - 1100CDL2 H5D 2431 4.157 11.428 16.744 -0.0247 -0.1459 -1.6776 - 1100CDL2 H5E 2432 4.036 11.448 16.869 0.4342 2.2703 -1.0879 - 1100CDL2 CB6 2433 4.021 11.265 16.746 0.7248 -0.0683 -0.9425 - 1100CDL2 H6D 2434 4.040 11.221 16.646 0.5795 -4.0565 0.7750 - 1100CDL2 H6E 2435 4.090 11.225 16.823 1.2635 0.0338 -1.3820 - 1100CDL2 CB7 2436 3.876 11.232 16.780 0.7284 -0.4967 -1.3255 - 1100CDL2 H7D 2437 3.820 11.282 16.698 -1.1222 0.0473 0.2613 - 1100CDL2 H7E 2438 3.830 11.279 16.870 2.4772 -0.7694 -0.2930 - 1100CDL2 CB8 2439 3.867 11.079 16.785 0.4535 -0.4174 0.6907 - 1100CDL2 H8D 2440 3.920 11.031 16.700 1.7266 3.4855 -0.7694 - 1100CDL2 H8E 2441 3.917 11.048 16.879 0.5638 -0.6422 0.5567 - 1100CDL2 CB9 2442 3.719 11.053 16.793 0.4198 -0.2612 0.5552 - 1100CDL2 H9D 2443 3.682 11.063 16.896 2.3728 1.3387 1.1030 - 1100CDL2 CB10 2444 3.634 11.019 16.695 0.2308 0.7669 0.3738 - 1100CDL2 H10D 2445 3.527 11.002 16.717 0.1166 1.1198 0.0769 - 1100CDL2 CB11 2446 3.686 10.985 16.558 0.3693 -0.0108 0.6072 - 1100CDL2 H11D 2447 3.787 11.019 16.526 -0.9064 -0.1434 -3.4783 - 1100CDL2 H11E 2448 3.622 10.992 16.468 1.7467 -3.9904 -0.6896 - 1100CDL2 CB12 2449 3.700 10.833 16.553 0.0892 -0.0214 0.1622 - 1100CDL2 H12D 2450 3.800 10.812 16.596 -0.4980 -1.1753 0.9687 - 1100CDL2 H12E 2451 3.624 10.779 16.613 0.6137 0.3668 1.1754 - 1100CDL2 CB13 2452 3.703 10.769 16.414 -0.6004 -0.0539 0.1626 - 1100CDL2 H13D 2453 3.606 10.766 16.360 2.4775 -1.7107 -5.3313 - 1100CDL2 H13E 2454 3.773 10.827 16.350 1.6354 -2.9725 -0.0681 - 1100CDL2 CB14 2455 3.759 10.627 16.408 1.0130 0.6031 -0.2237 - 1100CDL2 H14D 2456 3.692 10.546 16.443 0.6740 -0.9714 -4.4919 - 1100CDL2 H14E 2457 3.849 10.621 16.474 -0.7563 2.3193 2.3850 - 1100CDL2 CB15 2458 3.781 10.580 16.264 0.3802 0.0764 -0.1559 - 1100CDL2 H15D 2459 3.690 10.581 16.201 0.2182 0.7697 0.1000 - 1100CDL2 H15E 2460 3.851 10.639 16.202 0.4902 -4.3902 -4.3258 - 1100CDL2 CB16 2461 3.844 10.440 16.268 0.1694 -0.0179 0.0196 - 1100CDL2 H16D 2462 3.776 10.356 16.293 -3.1551 2.1522 -1.6681 - 1100CDL2 H16E 2463 3.915 10.429 16.353 2.3045 1.3548 -1.5889 - 1100CDL2 CB17 2464 3.906 10.391 16.138 -0.1033 0.2440 -0.2100 - 1100CDL2 H17D 2465 3.971 10.471 16.094 -0.8733 0.7179 -0.4915 - 1100CDL2 H17E 2466 3.964 10.298 16.156 2.8256 2.0307 -0.1737 - 1100CDL2 CB18 2467 3.809 10.380 16.021 0.3297 -0.1816 -0.5396 - 1100CDL2 H18D 2468 3.762 10.477 15.994 1.7800 1.2906 2.1850 - 1100CDL2 H18E 2469 3.873 10.336 15.941 6.3632 0.8664 3.6775 - 1100CDL2 H18F 2470 3.727 10.308 16.043 0.1783 -0.2863 -1.4225 - 1100CDL2 CC3 2471 4.223 12.102 16.812 -0.0562 0.2834 0.0956 - 1100CDL2 H3R 2472 4.176 12.186 16.755 0.9830 1.6162 1.1991 - 1100CDL2 H3S 2473 4.213 12.012 16.748 0.6201 -0.7980 1.4891 - 1100CDL2 CC4 2474 4.370 12.142 16.824 -0.0428 0.1944 0.2547 - 1100CDL2 H4R 2475 4.431 12.058 16.864 -1.5202 0.7192 3.5936 - 1100CDL2 H4S 2476 4.374 12.239 16.879 0.4433 0.4765 -0.2801 - 1100CDL2 CC5 2477 4.434 12.179 16.690 0.4344 -0.4288 0.2865 - 1100CDL2 H5R 2478 4.391 12.279 16.666 -0.8325 -1.6343 -2.4851 - 1100CDL2 H5S 2479 4.542 12.198 16.703 0.4193 1.6374 -2.4486 - 1100CDL2 CC6 2480 4.409 12.079 16.577 0.0231 0.7801 -0.6948 - 1100CDL2 H6R 2481 4.301 12.095 16.553 -0.0409 -0.3760 -1.1868 - 1100CDL2 H6S 2482 4.425 11.980 16.625 1.0268 1.7782 1.0208 - 1100CDL2 CC7 2483 4.508 12.105 16.464 0.4734 0.3060 -0.4062 - 1100CDL2 H7R 2484 4.475 12.055 16.371 -1.7199 1.0525 -0.0383 - 1100CDL2 H7S 2485 4.604 12.067 16.507 0.3128 0.8371 0.4259 - 1100CDL2 CC8 2486 4.547 12.251 16.437 0.6721 0.4470 0.5619 - 1100CDL2 H8R 2487 4.627 12.246 16.361 1.2241 -0.3378 1.1933 - 1100CDL2 H8S 2488 4.595 12.289 16.530 0.9443 -0.4084 0.7727 - 1100CDL2 CC9 2489 4.432 12.336 16.390 0.5414 -0.2222 -0.3199 - 1100CDL2 H9R 2490 4.337 12.323 16.443 -0.9525 2.6621 -2.2373 - 1100CDL2 CC10 2491 4.432 12.414 16.281 -0.0421 0.1770 -0.0500 - 1100CDL2 H10R 2492 4.343 12.478 16.267 0.1113 -0.0829 -2.2640 - 1100CDL2 CC11 2493 4.552 12.461 16.204 0.4233 -0.3485 0.3692 - 1100CDL2 H11R 2494 4.642 12.409 16.241 0.3184 -1.3246 -0.7314 - 1100CDL2 H11S 2495 4.539 12.439 16.096 0.0569 1.6348 -0.0178 - 1100CDL2 CC12 2496 4.579 12.611 16.218 -0.0997 -0.2642 0.5452 - 1100CDL2 H12R 2497 4.547 12.640 16.320 1.1515 0.2832 0.7876 - 1100CDL2 H12S 2498 4.511 12.649 16.138 1.8326 0.0479 -0.9942 - 1100CDL2 CC13 2499 4.722 12.649 16.178 -0.2849 0.2100 0.3219 - 1100CDL2 H13R 2500 4.783 12.614 16.264 0.0585 1.6634 0.6565 - 1100CDL2 H13S 2501 4.764 12.596 16.089 0.2512 2.6927 -0.9270 - 1100CDL2 CC14 2502 4.744 12.799 16.157 0.1357 0.1153 0.0471 - 1100CDL2 H14R 2503 4.850 12.803 16.121 0.1370 -1.1629 -0.1204 - 1100CDL2 H14S 2504 4.678 12.830 16.073 0.1304 -0.9499 -0.3462 - 1100CDL2 CC15 2505 4.711 12.878 16.283 -0.0759 0.1215 -0.0109 - 1100CDL2 H15R 2506 4.740 12.814 16.369 -2.2710 -1.2164 -0.2653 - 1100CDL2 H15S 2507 4.602 12.898 16.291 -0.3442 -1.1855 -0.3732 - 1100CDL2 CC16 2508 4.790 13.009 16.295 0.7533 -0.3817 0.0433 - 1100CDL2 H16R 2509 4.751 13.086 16.225 2.9851 0.5017 -0.2251 - 1100CDL2 H16S 2510 4.897 12.987 16.274 0.5317 -0.4551 -0.9969 - 1100CDL2 CC17 2511 4.797 13.059 16.439 0.1042 0.3358 -0.1515 - 1100CDL2 H17R 2512 4.851 12.979 16.495 0.5170 1.5361 1.1690 - 1100CDL2 H17S 2513 4.860 13.149 16.455 1.1667 -0.5227 0.5358 - 1100CDL2 CC18 2514 4.671 13.081 16.522 -0.2222 -0.2803 -0.4955 - 1100CDL2 H18R 2515 4.625 12.981 16.539 -2.6038 0.9606 0.2866 - 1100CDL2 H18S 2516 4.599 13.134 16.456 1.3454 -0.1696 -2.1385 - 1100CDL2 H18T 2517 4.682 13.125 16.624 0.5721 2.5571 -1.7872 - 1100CDL2 CD3 2518 4.702 11.972 16.947 -0.7881 -0.2019 -0.0863 - 1100CDL2 H3X 2519 4.644 12.067 16.946 0.3888 0.5357 0.2922 - 1100CDL2 H3Y 2520 4.775 11.982 17.030 1.0804 1.1488 -1.8804 - 1100CDL2 CD4 2521 4.784 11.977 16.817 0.0490 -0.2526 0.4217 - 1100CDL2 H4X 2522 4.715 11.977 16.730 -1.2969 0.5279 1.4912 - 1100CDL2 H4Y 2523 4.845 11.885 16.811 0.0265 -0.2605 0.2719 - 1100CDL2 CD5 2524 4.864 12.105 16.792 0.3949 -0.4607 0.5063 - 1100CDL2 H5X 2525 4.939 12.112 16.874 1.2485 0.1003 -0.3253 - 1100CDL2 H5Y 2526 4.783 12.181 16.791 1.1170 0.3058 0.0938 - 1100CDL2 CD6 2527 4.944 12.107 16.661 0.0605 -0.0221 0.2915 - 1100CDL2 H6X 2528 4.867 12.102 16.581 1.1477 2.4601 -0.9090 - 1100CDL2 H6Y 2529 5.011 12.020 16.648 -0.2899 -0.0216 -1.4344 - 1100CDL2 CD7 2530 5.014 12.240 16.632 -0.3242 0.1268 0.0664 - 1100CDL2 H7X 2531 5.088 12.268 16.710 -0.9491 -0.3331 0.8382 - 1100CDL2 H7Y 2532 5.076 12.225 16.541 -1.0700 -0.2194 -0.3894 - 1100CDL2 CD8 2533 4.914 12.354 16.614 -0.0669 0.3718 0.1680 - 1100CDL2 H8X 2534 4.850 12.373 16.704 -0.7196 0.6237 -0.3536 - 1100CDL2 H8Y 2535 4.847 12.328 16.529 -0.6194 -0.9195 1.0004 - 1100CDL2 CD9 2536 4.999 12.475 16.588 0.2199 0.2119 0.4029 - 1100CDL2 H9X 2537 5.022 12.532 16.679 -0.3376 1.1912 -0.0757 - 1100CDL2 CD10 2538 5.041 12.502 16.463 -1.1709 0.5179 0.0042 - 1100CDL2 H10X 2539 5.111 12.586 16.450 -0.9313 0.2398 -0.4635 - 1100CDL2 CD11 2540 5.022 12.429 16.334 -0.2029 0.0216 0.1171 - 1100CDL2 H11X 2541 4.920 12.391 16.313 -0.8867 1.3832 0.9599 - 1100CDL2 H11Y 2542 5.084 12.337 16.333 1.2460 1.0058 -2.2525 - 1100CDL2 CD12 2543 5.064 12.511 16.212 0.1417 -0.2261 0.0901 - 1100CDL2 H12X 2544 5.173 12.531 16.221 0.5231 -1.4536 -1.6126 - 1100CDL2 H12Y 2545 5.003 12.603 16.220 0.0911 -0.4103 1.7497 - 1100CDL2 CD13 2546 5.042 12.439 16.078 -0.3758 0.2072 -0.0623 - 1100CDL2 H13X 2547 5.060 12.330 16.092 -1.8075 0.0231 0.4250 - 1100CDL2 H13Y 2548 4.931 12.438 16.069 -0.3520 2.4140 -0.5796 - 1100CDL2 CD14 2549 5.111 12.507 15.960 -0.3211 -0.2137 -0.2749 - 1100CDL2 H14X 2550 5.086 12.456 15.865 3.3542 -1.1562 -0.7420 - 1100CDL2 H14Y 2551 5.090 12.616 15.955 1.0473 0.0550 -0.4618 - 1100CDL2 CD15 2552 5.263 12.494 15.977 -0.3183 -0.6002 -0.6286 - 1100CDL2 H15X 2553 5.304 12.553 16.061 -1.6801 -0.3690 -0.1312 - 1100CDL2 H15Y 2554 5.266 12.384 15.995 -0.9110 -0.4741 0.2315 - 1100CDL2 CD16 2555 5.326 12.536 15.844 -0.1942 0.6510 -0.1735 - 1100CDL2 H16X 2556 5.290 12.640 15.831 -1.8718 -0.0014 -0.7519 - 1100CDL2 H16Y 2557 5.281 12.476 15.762 0.9470 0.0653 -0.3770 - 1100CDL2 CD17 2558 5.479 12.533 15.840 -0.2050 -0.5309 0.2668 - 1100CDL2 H17X 2559 5.517 12.557 15.738 -1.3155 1.7733 0.3863 - 1100CDL2 H17Y 2560 5.505 12.425 15.847 -1.6702 -0.7116 3.0072 - 1100CDL2 CD18 2561 5.555 12.609 15.948 0.1913 -0.2450 -0.2114 - 1100CDL2 H18X 2562 5.661 12.579 15.948 -0.3792 -2.2161 -0.2788 - 1100CDL2 H18Y 2563 5.542 12.719 15.934 0.6013 -0.4771 -2.5140 - 1100CDL2 H18Z 2564 5.503 12.580 16.042 1.1213 1.6522 0.8969 - 1101CDL2 C3 2565 1.456 5.622 17.137 -0.2619 -0.1227 -0.1698 - 1101CDL2 HG31 2566 1.444 5.646 17.244 0.3693 -0.6704 0.0189 - 1101CDL2 HG32 2567 1.501 5.712 17.092 -1.9481 1.4617 1.3144 - 1101CDL2 P3 2568 1.267 5.680 16.952 0.0537 -0.0179 -0.1034 - 1101CDL2 OP33 2569 1.301 5.823 16.967 0.1600 -0.1324 0.7340 - 1101CDL2 OP34 2570 1.287 5.602 16.827 -0.2618 -0.3034 0.0132 - 1101CDL2 OP31 2571 1.325 5.605 17.081 -0.4124 0.0421 0.1432 - 1101CDL2 OP32 2572 1.108 5.685 16.970 0.0108 0.5269 -0.6337 - 1101CDL2 C31 2573 1.016 5.665 16.863 -0.4746 0.2870 -0.1792 - 1101CDL2 H31J 2574 0.914 5.647 16.905 -0.4820 2.6242 0.8592 - 1101CDL2 H31K 2575 1.045 5.578 16.801 -0.4557 -0.4083 0.8121 - 1101CDL2 C2 2576 1.532 5.490 17.117 -0.0919 -0.1019 0.3611 - 1101CDL2 HG22 2577 1.463 5.415 17.162 1.1202 -0.6109 1.3627 - 1101CDL2 OG12 2578 1.662 5.494 17.175 -0.0582 0.2662 0.2457 - 1101CDL2 HO12 2579 1.660 5.415 17.229 -1.2486 0.1568 0.0403 - 1101CDL2 C1 2580 1.547 5.447 16.970 -1.4186 -0.0517 0.2094 - 1101CDL2 HG11 2581 1.454 5.473 16.916 -1.9193 0.5727 1.3641 - 1101CDL2 HG12 2582 1.632 5.498 16.920 -0.1597 -0.1822 2.2182 - 1101CDL2 P1 2583 1.654 5.204 16.908 -0.2875 0.4164 -0.0974 - 1101CDL2 OP13 2584 1.675 5.107 17.019 -0.1219 0.2995 -0.2225 - 1101CDL2 OP14 2585 1.775 5.279 16.868 0.1187 -0.0426 0.2677 - 1101CDL2 OP11 2586 1.546 5.304 16.969 -0.4201 -0.0615 0.4532 - 1101CDL2 OP12 2587 1.596 5.128 16.779 0.1470 0.1589 -0.1522 - 1101CDL2 C11 2588 1.514 5.191 16.680 -0.5683 0.4103 0.6174 - 1101CDL2 H11J 2589 1.533 5.300 16.672 1.5662 0.0547 0.6877 - 1101CDL2 H11K 2590 1.555 5.145 16.588 -1.6012 -1.4007 1.0533 - 1101CDL2 C12 2591 1.362 5.171 16.692 -0.5491 0.0376 0.2473 - 1101CDL2 H12J 2592 1.353 5.106 16.782 -2.9183 -0.5672 -0.4391 - 1101CDL2 O12 2593 1.309 5.105 16.577 0.2185 -0.0561 -0.0656 - 1101CDL2 CA1 2594 1.341 4.978 16.551 -0.0089 -0.0162 -0.5284 - 1101CDL2 OA1 2595 1.394 4.900 16.629 -0.3812 0.6660 0.4262 - 1101CDL2 CA2 2596 1.312 4.960 16.402 0.0479 0.0564 -0.5359 - 1101CDL2 H2A 2597 1.347 5.050 16.348 1.1080 1.3014 2.1527 - 1101CDL2 H2B 2598 1.201 4.956 16.396 0.0386 0.4632 -0.6444 - 1101CDL2 C13 2599 1.284 5.301 16.718 -0.0292 0.4445 -0.2522 - 1101CDL2 H13J 2600 1.336 5.377 16.656 1.9641 -0.9274 -0.2757 - 1101CDL2 H13K 2601 1.297 5.325 16.826 -0.5332 0.7766 -0.2603 - 1101CDL2 O13 2602 1.147 5.285 16.682 -0.1709 0.2290 0.3754 - 1101CDL2 CB1 2603 1.070 5.213 16.764 -0.4208 0.1461 0.0841 - 1101CDL2 OB1 2604 1.099 5.168 16.873 0.0826 -0.0084 -0.1244 - 1101CDL2 CB2 2605 0.948 5.168 16.684 0.2388 0.5394 -1.1666 - 1101CDL2 H2D 2606 0.905 5.084 16.743 2.5712 0.8936 1.0923 - 1101CDL2 H2E 2607 0.985 5.145 16.582 1.7428 -0.2998 -0.4210 - 1101CDL2 C32 2608 1.004 5.787 16.769 -0.0692 0.4850 0.0438 - 1101CDL2 H32J 2609 1.000 5.865 16.848 -1.4211 -1.1241 1.5779 - 1101CDL2 O32 2610 0.876 5.778 16.707 0.2888 0.1910 -0.6550 - 1101CDL2 CC1 2611 0.859 5.706 16.596 -0.1880 -0.4027 -0.2043 - 1101CDL2 OC1 2612 0.942 5.634 16.543 0.2938 0.0665 -0.1005 - 1101CDL2 CC2 2613 0.718 5.720 16.541 -0.2338 -0.4559 -0.0898 - 1101CDL2 H2R 2614 0.687 5.826 16.540 -0.8750 -0.6539 -1.9111 - 1101CDL2 H2S 2615 0.661 5.664 16.618 0.3269 1.6585 1.8845 - 1101CDL2 C33 2616 1.119 5.822 16.673 0.3697 -0.1035 0.3507 - 1101CDL2 H33J 2617 1.211 5.849 16.727 1.0096 -2.0123 0.2204 - 1101CDL2 H33K 2618 1.156 5.730 16.623 1.8334 1.1608 -0.9021 - 1101CDL2 O33 2619 1.080 5.931 16.589 -0.0529 -0.0148 0.6402 - 1101CDL2 CD1 2620 1.071 6.054 16.639 -0.0324 0.2492 0.0088 - 1101CDL2 OD1 2621 1.114 6.092 16.746 -0.0552 -0.0978 0.1424 - 1101CDL2 CD2 2622 0.998 6.140 16.537 0.1444 0.4146 0.0186 - 1101CDL2 H2X 2623 0.891 6.111 16.542 0.1135 0.3973 -0.7125 - 1101CDL2 H2Y 2624 1.009 6.245 16.572 -0.4238 0.3336 0.4453 - 1101CDL2 CA3 2625 1.386 4.840 16.343 0.7889 0.0576 0.3824 - 1101CDL2 H3A 2626 1.443 4.854 16.249 1.8766 1.0059 1.1675 - 1101CDL2 H3B 2627 1.462 4.799 16.414 0.0695 1.4429 1.9316 - 1101CDL2 CA4 2628 1.296 4.716 16.332 0.4846 0.3475 -0.3815 - 1101CDL2 H4A 2629 1.363 4.627 16.335 1.1994 0.9030 0.2247 - 1101CDL2 H4B 2630 1.230 4.721 16.421 1.1443 0.1964 0.1279 - 1101CDL2 CA5 2631 1.218 4.714 16.201 0.0577 -0.1556 -0.1162 - 1101CDL2 H5A 2632 1.181 4.815 16.173 1.8585 0.4571 -0.3260 - 1101CDL2 H5B 2633 1.125 4.656 16.220 0.5102 -1.3945 -1.6740 - 1101CDL2 CA6 2634 1.298 4.665 16.080 0.0518 0.0313 -0.2107 - 1101CDL2 H6A 2635 1.341 4.565 16.105 3.5160 1.1184 -1.7335 - 1101CDL2 H6B 2636 1.384 4.733 16.064 0.7552 -0.9314 -0.5587 - 1101CDL2 CA7 2637 1.217 4.645 15.952 -0.4013 0.0913 0.0791 - 1101CDL2 H7A 2638 1.282 4.603 15.873 0.7072 -1.9448 2.0536 - 1101CDL2 H7B 2639 1.131 4.575 15.965 -1.7775 1.8587 0.6371 - 1101CDL2 CA8 2640 1.173 4.781 15.898 0.0850 0.0533 -0.3995 - 1101CDL2 H8A 2641 1.186 4.771 15.788 -3.3417 -0.7519 -0.7362 - 1101CDL2 H8B 2642 1.249 4.857 15.925 1.3097 -0.6126 -1.9164 - 1101CDL2 CA9 2643 1.032 4.818 15.934 0.1065 -0.0934 -0.1754 - 1101CDL2 H9A 2644 1.010 4.812 16.041 -0.9115 -1.8730 -0.4683 - 1101CDL2 CA10 2645 0.932 4.842 15.849 0.0104 -0.4328 -0.1495 - 1101CDL2 H10A 2646 0.835 4.877 15.887 -1.4780 -1.7247 -2.6928 - 1101CDL2 CA11 2647 0.946 4.841 15.699 0.4315 0.0501 -0.1214 - 1101CDL2 H11A 2648 0.993 4.931 15.656 -0.2606 0.6654 0.4059 - 1101CDL2 H11B 2649 1.023 4.764 15.676 -0.3528 -0.2719 -1.7159 - 1101CDL2 CA12 2650 0.814 4.800 15.633 0.4831 -0.1568 -0.0972 - 1101CDL2 H12A 2651 0.778 4.702 15.671 1.0645 0.3193 1.6801 - 1101CDL2 H12B 2652 0.737 4.878 15.652 -1.2526 -1.3256 -2.3241 - 1101CDL2 CA13 2653 0.841 4.789 15.483 0.2620 -0.2749 -0.1298 - 1101CDL2 H13A 2654 0.932 4.733 15.452 0.4764 -0.0585 0.1008 - 1101CDL2 H13B 2655 0.874 4.891 15.450 1.7784 -1.5214 -2.5207 - 1101CDL2 CA14 2656 0.722 4.738 15.403 -0.1586 0.5461 -0.0296 - 1101CDL2 H14A 2657 0.743 4.735 15.294 1.6014 -1.0883 0.3535 - 1101CDL2 H14B 2658 0.629 4.793 15.429 0.7034 0.7806 2.4623 - 1101CDL2 CA15 2659 0.679 4.594 15.431 -0.1133 0.4304 -0.5289 - 1101CDL2 H15A 2660 0.725 4.559 15.525 -0.3219 -0.8787 -0.9099 - 1101CDL2 H15B 2661 0.735 4.531 15.357 -1.4276 0.7085 -1.7636 - 1101CDL2 CA16 2662 0.527 4.576 15.428 -0.0707 -0.0430 0.2236 - 1101CDL2 H16A 2663 0.480 4.626 15.516 0.4914 1.0121 -0.0836 - 1101CDL2 H16B 2664 0.488 4.626 15.337 1.5256 2.1532 0.7310 - 1101CDL2 CA17 2665 0.483 4.431 15.445 0.7038 -0.2787 0.2864 - 1101CDL2 H17A 2666 0.527 4.385 15.537 -1.5909 1.1873 2.1016 - 1101CDL2 H17B 2667 0.521 4.368 15.361 1.2854 -0.0915 0.4109 - 1101CDL2 CA18 2668 0.333 4.407 15.457 0.6867 -0.2102 0.2027 - 1101CDL2 H18A 2669 0.291 4.454 15.549 -1.8453 -0.7180 -0.7064 - 1101CDL2 H18B 2670 0.310 4.298 15.466 1.9245 -0.6091 -1.4138 - 1101CDL2 H18C 2671 0.283 4.452 15.369 -1.4272 -1.0655 0.9649 - 1101CDL2 CB3 2672 0.855 5.288 16.666 -0.2582 0.4334 0.6548 - 1101CDL2 H3D 2673 0.807 5.328 16.758 -0.1600 1.7719 0.1280 - 1101CDL2 H3E 2674 0.924 5.370 16.637 1.9758 -2.2849 -1.7506 - 1101CDL2 CB4 2675 0.739 5.265 16.569 -0.0335 0.7023 0.3350 - 1101CDL2 H4D 2676 0.672 5.180 16.593 2.3810 -1.3026 -0.0326 - 1101CDL2 H4E 2677 0.665 5.348 16.572 1.2565 1.7683 2.3778 - 1101CDL2 CB5 2678 0.766 5.263 16.418 -0.9981 0.8157 0.1567 - 1101CDL2 H5D 2679 0.841 5.184 16.397 -0.9738 1.7589 -3.2477 - 1101CDL2 H5E 2680 0.802 5.363 16.386 2.2671 -0.3767 0.0886 - 1101CDL2 CB6 2681 0.645 5.243 16.327 -0.4542 -0.1625 -0.3589 - 1101CDL2 H6D 2682 0.606 5.141 16.346 -4.9802 1.7446 0.7703 - 1101CDL2 H6E 2683 0.570 5.312 16.372 0.8311 -0.8943 2.9311 - 1101CDL2 CB7 2684 0.663 5.267 16.177 -0.6259 0.2924 -0.3034 - 1101CDL2 H7D 2685 0.569 5.244 16.122 -1.5178 -0.2550 1.4656 - 1101CDL2 H7E 2686 0.697 5.373 16.176 2.1909 -0.6211 -4.5024 - 1101CDL2 CB8 2687 0.774 5.187 16.109 -0.2401 0.7976 -0.2666 - 1101CDL2 H8D 2688 0.776 5.084 16.151 0.8399 0.8003 -0.2931 - 1101CDL2 H8E 2689 0.873 5.231 16.133 -0.4174 0.5487 0.9105 - 1101CDL2 CB9 2690 0.752 5.170 15.961 0.0096 -0.0148 -0.2111 - 1101CDL2 H9D 2691 0.646 5.150 15.937 -0.8428 4.3136 -0.0367 - 1101CDL2 CB10 2692 0.829 5.199 15.856 -0.4038 0.4921 -0.3730 - 1101CDL2 H10D 2693 0.792 5.195 15.752 0.8316 1.0098 -0.8339 - 1101CDL2 CB11 2694 0.975 5.226 15.881 -0.5230 0.1014 0.7594 - 1101CDL2 H11D 2695 1.037 5.139 15.850 0.0218 1.2256 -1.3105 - 1101CDL2 H11E 2696 1.003 5.255 15.984 -0.8166 0.4245 0.7499 - 1101CDL2 CB12 2697 1.006 5.341 15.785 -0.1693 -0.2728 0.4158 - 1101CDL2 H12D 2698 0.941 5.429 15.803 -1.4861 -1.0866 -0.3373 - 1101CDL2 H12E 2699 1.107 5.382 15.804 0.7913 -1.2888 -2.3574 - 1101CDL2 CB13 2700 1.010 5.316 15.634 1.0115 0.0798 0.3845 - 1101CDL2 H13D 2701 1.057 5.217 15.616 -0.1034 -0.8764 2.7063 - 1101CDL2 H13E 2702 0.903 5.316 15.604 0.3623 0.6414 2.6546 - 1101CDL2 CB14 2703 1.075 5.428 15.553 0.0050 0.1184 -0.3725 - 1101CDL2 H14D 2704 1.025 5.524 15.582 0.7540 0.6893 -0.9863 - 1101CDL2 H14E 2705 1.178 5.439 15.592 -0.4115 2.5640 0.0959 - 1101CDL2 CB15 2706 1.070 5.415 15.401 0.5016 0.1983 -0.3969 - 1101CDL2 H15D 2707 0.971 5.368 15.382 1.2943 -1.0721 -1.4584 - 1101CDL2 H15E 2708 1.065 5.515 15.353 0.6865 -0.7224 -2.3396 - 1101CDL2 CB16 2709 1.189 5.340 15.340 0.4316 -0.0384 -0.2503 - 1101CDL2 H16D 2710 1.282 5.401 15.346 0.1914 0.2863 0.2496 - 1101CDL2 H16E 2711 1.210 5.246 15.395 -1.2938 -1.0794 -1.3784 - 1101CDL2 CB17 2712 1.162 5.313 15.192 -0.1477 0.2553 -0.1964 - 1101CDL2 H17D 2713 1.229 5.234 15.153 -1.0224 -2.2236 3.3317 - 1101CDL2 H17E 2714 1.055 5.285 15.185 -0.0414 -0.4129 0.8099 - 1101CDL2 CB18 2715 1.168 5.433 15.097 0.1392 0.6066 0.2657 - 1101CDL2 H18D 2716 1.156 5.402 14.991 0.0591 -0.3567 0.5559 - 1101CDL2 H18E 2717 1.089 5.509 15.117 -0.1367 -0.0195 1.5986 - 1101CDL2 H18F 2718 1.262 5.491 15.110 0.6033 0.1064 -0.8451 - 1101CDL2 CC3 2719 0.698 5.661 16.401 -0.0497 -0.0266 -0.3146 - 1101CDL2 H3R 2720 0.706 5.550 16.394 -2.1339 -0.4881 4.0770 - 1101CDL2 H3S 2721 0.778 5.701 16.335 1.5415 -0.2200 1.4823 - 1101CDL2 CC4 2722 0.568 5.700 16.330 -0.2488 0.4235 0.2917 - 1101CDL2 H4R 2723 0.479 5.658 16.380 -1.3969 2.4404 -0.0191 - 1101CDL2 H4S 2724 0.570 5.811 16.337 2.7500 0.4586 -0.7885 - 1101CDL2 CC5 2725 0.562 5.661 16.182 -0.3548 0.0680 0.4057 - 1101CDL2 H5R 2726 0.553 5.551 16.176 -1.9995 0.1434 1.2891 - 1101CDL2 H5S 2727 0.658 5.688 16.135 0.6964 -0.1289 2.4075 - 1101CDL2 CC6 2728 0.456 5.733 16.099 0.1634 0.1425 -0.1920 - 1101CDL2 H6R 2729 0.350 5.705 16.119 0.4962 -0.9654 0.0196 - 1101CDL2 H6S 2730 0.467 5.843 16.110 0.0023 0.0569 0.8732 - 1101CDL2 CC7 2731 0.474 5.713 15.948 0.2936 0.1599 -0.1821 - 1101CDL2 H7R 2732 0.576 5.754 15.934 -0.4154 1.8155 -0.5301 - 1101CDL2 H7S 2733 0.398 5.771 15.892 -0.2952 0.0899 0.5306 - 1101CDL2 CC8 2734 0.487 5.566 15.909 0.7033 0.2052 -0.2070 - 1101CDL2 H8R 2735 0.399 5.513 15.952 1.6778 1.3312 3.1900 - 1101CDL2 H8S 2736 0.581 5.532 15.958 0.9217 -0.7884 -1.3080 - 1101CDL2 CC9 2737 0.491 5.551 15.760 -0.1045 0.1196 -0.2315 - 1101CDL2 H9R 2738 0.588 5.571 15.713 0.4899 1.7308 1.6606 - 1101CDL2 CC10 2739 0.384 5.519 15.687 -0.0319 -0.6342 -0.0034 - 1101CDL2 H10R 2740 0.387 5.519 15.577 3.5524 0.9185 0.0886 - 1101CDL2 CC11 2741 0.245 5.504 15.742 -0.2012 -0.1800 -0.3003 - 1101CDL2 H11R 2742 0.236 5.509 15.853 -2.1654 1.2541 -0.5249 - 1101CDL2 H11S 2743 0.177 5.577 15.694 0.5873 0.1479 -0.9217 - 1101CDL2 CC12 2744 0.193 5.365 15.704 -0.3606 -0.3153 0.3797 - 1101CDL2 H12R 2745 0.258 5.297 15.764 1.6197 0.5857 -0.7284 - 1101CDL2 H12S 2746 0.216 5.339 15.598 0.7706 1.2963 0.2157 - 1101CDL2 CC13 2747 0.042 5.349 15.720 -0.4409 0.1587 0.0945 - 1101CDL2 H13R 2748 0.021 5.380 15.825 0.6067 0.5886 0.1837 - 1101CDL2 H13S 2749 -0.004 5.422 15.651 -1.0085 0.3540 0.6829 - 1101CDL2 CC14 2750 -0.021 5.211 15.703 -0.1401 0.0420 -0.0700 - 1101CDL2 H14R 2751 0.009 5.177 15.601 0.1735 2.9705 -0.9657 - 1101CDL2 H14S 2752 0.027 5.136 15.769 -0.6640 -0.5395 -0.3461 - 1101CDL2 CC15 2753 -0.173 5.208 15.720 -0.0575 -0.3554 0.6173 - 1101CDL2 H15R 2754 -0.196 5.218 15.828 0.2934 0.7503 0.5887 - 1101CDL2 H15S 2755 -0.209 5.289 15.654 1.2953 -0.0044 0.3158 - 1101CDL2 CC16 2756 -0.243 5.076 15.687 0.0481 -0.2094 -0.1566 - 1101CDL2 H16R 2757 -0.230 4.995 15.763 0.8552 0.0031 -0.0668 - 1101CDL2 H16S 2758 -0.350 5.103 15.696 0.1634 -0.2617 1.4272 - 1101CDL2 CC17 2759 -0.230 5.014 15.547 0.0643 -0.4383 -0.0621 - 1101CDL2 H17R 2760 -0.134 4.960 15.550 -0.7927 -1.9280 0.6365 - 1101CDL2 H17S 2761 -0.231 5.098 15.475 -0.0460 -0.6908 -0.3603 - 1101CDL2 CC18 2762 -0.343 4.920 15.505 -0.4343 0.3536 -0.4942 - 1101CDL2 H18R 2763 -0.321 4.870 15.408 -1.4561 -0.3303 -0.3803 - 1101CDL2 H18S 2764 -0.353 4.849 15.590 -2.6518 2.5894 1.0898 - 1101CDL2 H18T 2765 -0.438 4.975 15.489 -1.1679 -0.6755 0.3461 - 1101CDL2 CD3 2766 1.058 6.137 16.396 0.9446 -0.0633 0.3801 - 1101CDL2 H3X 2767 1.008 6.057 16.338 0.1879 0.1964 0.6827 - 1101CDL2 H3Y 2768 1.025 6.227 16.342 -0.7423 -0.1111 1.3352 - 1101CDL2 CD4 2769 1.211 6.135 16.389 0.9479 -0.8831 0.5328 - 1101CDL2 H4X 2770 1.250 6.051 16.450 0.2088 -1.6330 -0.0312 - 1101CDL2 H4Y 2771 1.254 6.230 16.428 0.9088 -1.1954 1.3138 - 1101CDL2 CD5 2772 1.271 6.103 16.252 0.7236 0.6410 0.0647 - 1101CDL2 H5X 2773 1.246 6.181 16.176 0.0750 -1.1205 -1.5353 - 1101CDL2 H5Y 2774 1.224 6.010 16.214 1.8009 0.1548 -0.0885 - 1101CDL2 CD6 2775 1.421 6.076 16.260 0.5540 -0.2999 0.0321 - 1101CDL2 H6X 2776 1.476 6.151 16.321 0.9137 0.1119 -0.7955 - 1101CDL2 H6Y 2777 1.428 5.980 16.317 -0.6396 0.0750 0.8133 - 1101CDL2 CD7 2778 1.491 6.068 16.124 0.1939 0.4346 -0.1797 - 1101CDL2 H7X 2779 1.490 6.172 16.084 -1.4134 0.1856 -0.8142 - 1101CDL2 H7Y 2780 1.597 6.039 16.133 0.1867 -0.2543 -2.2119 - 1101CDL2 CD8 2781 1.431 5.965 16.027 -0.4897 0.1432 0.5308 - 1101CDL2 H8X 2782 1.321 5.972 16.031 -0.7135 -2.7195 -0.7291 - 1101CDL2 H8Y 2783 1.460 5.995 15.923 0.9833 1.5647 1.3316 - 1101CDL2 CD9 2784 1.461 5.820 16.051 -0.4632 0.1075 0.2948 - 1101CDL2 H9X 2785 1.440 5.792 16.155 -1.0554 -0.6517 -0.0205 - 1101CDL2 CD10 2786 1.490 5.719 15.969 0.3225 0.4234 0.1855 - 1101CDL2 H10X 2787 1.496 5.615 16.006 0.8649 0.2056 -0.5010 - 1101CDL2 CD11 2788 1.515 5.723 15.821 -0.2370 -0.2523 0.0659 - 1101CDL2 H11X 2789 1.580 5.637 15.791 -0.2259 -1.0552 2.3718 - 1101CDL2 H11Y 2790 1.563 5.818 15.791 -0.8907 0.4307 1.2034 - 1101CDL2 CD12 2791 1.388 5.697 15.740 -0.0920 0.6846 -0.4590 - 1101CDL2 H12X 2792 1.335 5.612 15.788 1.7571 -0.5182 -0.5441 - 1101CDL2 H12Y 2793 1.418 5.658 15.640 1.6695 0.5177 0.1328 - 1101CDL2 CD13 2794 1.304 5.824 15.720 -0.2522 0.7234 0.4894 - 1101CDL2 H13X 2795 1.310 5.878 15.817 0.0905 1.2766 0.1579 - 1101CDL2 H13Y 2796 1.351 5.882 15.639 -0.4359 -0.7494 -0.6827 - 1101CDL2 CD14 2797 1.156 5.798 15.696 0.0179 -0.2479 -0.1452 - 1101CDL2 H14X 2798 1.101 5.895 15.690 0.0855 -0.2902 -1.5854 - 1101CDL2 H14Y 2799 1.142 5.755 15.594 1.9731 -0.6882 -0.2338 - 1101CDL2 CD15 2800 1.087 5.710 15.800 0.0684 0.0120 0.1020 - 1101CDL2 H15X 2801 1.118 5.604 15.786 0.6296 0.2556 -0.5117 - 1101CDL2 H15Y 2802 0.979 5.708 15.777 0.4424 -2.3456 -1.5010 - 1101CDL2 CD16 2803 1.094 5.749 15.948 -0.2855 -0.7261 0.3257 - 1101CDL2 H16X 2804 1.057 5.853 15.956 -1.3294 -1.0102 -0.8679 - 1101CDL2 H16Y 2805 1.201 5.755 15.980 -0.3096 0.5133 0.1778 - 1101CDL2 CD17 2806 1.021 5.662 16.050 -0.2967 -0.2542 0.7217 - 1101CDL2 H17X 2807 0.916 5.669 16.012 0.0955 0.0560 -0.3002 - 1101CDL2 H17Y 2808 1.062 5.559 16.043 1.8757 0.6293 0.3641 - 1101CDL2 CD18 2809 1.029 5.707 16.195 -0.4799 -0.2440 0.7182 - 1101CDL2 H18X 2810 0.968 5.799 16.209 0.2870 0.0215 2.4061 - 1101CDL2 H18Y 2811 0.998 5.626 16.264 -1.1557 -1.1504 -0.6425 - 1101CDL2 H18Z 2812 1.133 5.720 16.234 -0.8488 1.8967 0.9790 - 1102CDL2 C3 2813 14.134 4.950 18.557 -0.0125 -0.0378 0.2391 - 1102CDL2 HG31 2814 14.131 5.038 18.625 -0.2380 -1.0062 1.4873 - 1102CDL2 HG32 2815 14.201 4.868 18.591 2.6083 1.8775 -0.2864 - 1102CDL2 P3 2816 14.242 5.125 18.401 0.2231 -0.0473 -0.2186 - 1102CDL2 OP33 2817 14.182 5.230 18.486 1.2485 -0.0005 0.4446 - 1102CDL2 OP34 2818 14.386 5.102 18.427 0.2941 0.4494 -0.1716 - 1102CDL2 OP31 2819 14.165 4.987 18.423 -0.0097 0.1603 0.2935 - 1102CDL2 OP32 2820 14.231 5.159 18.245 0.4674 0.1412 -0.1992 - 1102CDL2 C31 2821 14.117 5.144 18.160 0.5101 -0.2467 -0.1889 - 1102CDL2 H31J 2822 14.127 5.234 18.095 0.2422 -0.5538 -0.6624 - 1102CDL2 H31K 2823 14.026 5.159 18.221 -0.8134 -0.7033 -2.0553 - 1102CDL2 C2 2824 13.995 4.884 18.553 0.0888 -0.2063 -0.4159 - 1102CDL2 HG22 2825 13.993 4.816 18.465 -0.0744 0.0596 -0.6177 - 1102CDL2 OG12 2826 13.962 4.821 18.676 0.3165 0.8735 0.2151 - 1102CDL2 HO12 2827 13.943 4.891 18.738 -0.4268 -0.1708 1.1355 - 1102CDL2 C1 2828 13.884 4.987 18.525 -0.3431 -0.5159 0.1605 - 1102CDL2 HG11 2829 13.908 5.040 18.430 -0.5432 -0.2565 0.2572 - 1102CDL2 HG12 2830 13.798 4.923 18.496 0.3837 -0.9293 -1.1125 - 1102CDL2 P1 2831 13.731 5.057 18.733 0.2526 0.2403 0.4507 - 1102CDL2 OP13 2832 13.672 5.193 18.740 -0.1855 0.0967 -0.4136 - 1102CDL2 OP14 2833 13.803 5.007 18.851 0.1042 -0.1992 0.3532 - 1102CDL2 OP11 2834 13.852 5.078 18.630 0.5043 -0.6857 0.5644 - 1102CDL2 OP12 2835 13.620 4.953 18.685 -0.0297 0.5159 0.5154 - 1102CDL2 C11 2836 13.557 4.971 18.558 0.2390 -0.5350 0.2234 - 1102CDL2 H11J 2837 13.571 5.073 18.517 -1.7773 -1.2404 -2.2596 - 1102CDL2 H11K 2838 13.599 4.899 18.485 2.2210 -1.6313 2.4359 - 1102CDL2 C12 2839 13.405 4.947 18.558 0.1379 0.0942 0.2324 - 1102CDL2 H12J 2840 13.389 4.843 18.593 2.6979 -0.9664 -1.7222 - 1102CDL2 O12 2841 13.365 4.968 18.422 -0.2933 0.1778 0.3656 - 1102CDL2 CA1 2842 13.241 4.936 18.383 -0.2582 0.0915 0.3288 - 1102CDL2 OA1 2843 13.165 4.860 18.441 -0.1677 -0.2260 0.0462 - 1102CDL2 CA2 2844 13.207 5.001 18.251 -0.0459 -0.2949 0.0893 - 1102CDL2 H2A 2845 13.166 5.102 18.273 -1.4696 -0.3702 -2.1392 - 1102CDL2 H2B 2846 13.305 5.014 18.200 -0.5569 -0.9840 -1.0658 - 1102CDL2 C13 2847 13.317 5.030 18.653 0.0686 -0.2756 0.4821 - 1102CDL2 H13J 2848 13.347 5.022 18.760 -0.4173 0.8749 0.6979 - 1102CDL2 H13K 2849 13.217 4.982 18.650 -0.9130 1.7556 0.6708 - 1102CDL2 O13 2850 13.301 5.161 18.598 0.3680 -0.3687 0.1854 - 1102CDL2 CB1 2851 13.331 5.261 18.681 -0.4388 0.0122 0.0174 - 1102CDL2 OB1 2852 13.344 5.258 18.802 0.5570 -0.0104 -0.0994 - 1102CDL2 CB2 2853 13.331 5.391 18.602 0.6520 -0.1302 -0.2133 - 1102CDL2 H2D 2854 13.410 5.378 18.526 1.0026 -1.5383 0.3986 - 1102CDL2 H2E 2855 13.364 5.460 18.683 -0.1636 1.1465 -0.9611 - 1102CDL2 C32 2856 14.109 5.008 18.090 0.2542 -0.5047 0.3397 - 1102CDL2 H32J 2857 14.088 4.934 18.170 2.4377 -1.5921 -0.0649 - 1102CDL2 O32 2858 14.236 4.970 18.034 -0.0479 -0.3048 -0.4983 - 1102CDL2 CC1 2859 14.286 5.043 17.935 -0.1752 -0.0603 -0.3750 - 1102CDL2 OC1 2860 14.242 5.148 17.891 -0.2593 -0.1425 -0.4777 - 1102CDL2 CC2 2861 14.415 4.973 17.894 -0.2145 -0.1316 -0.4137 - 1102CDL2 H2R 2862 14.491 5.019 17.961 -0.4721 -1.5566 0.8471 - 1102CDL2 H2S 2863 14.420 4.864 17.909 -3.8779 -0.0703 1.2343 - 1102CDL2 C33 2864 13.993 4.984 17.992 -0.0230 0.2137 0.4795 - 1102CDL2 H33J 2865 13.985 5.074 17.927 1.3262 -0.6324 -0.8732 - 1102CDL2 H33K 2866 13.997 4.899 17.920 -1.5018 -1.3946 2.3230 - 1102CDL2 O33 2867 13.865 4.980 18.055 -0.1314 0.0483 0.2716 - 1102CDL2 CD1 2868 13.811 4.865 18.098 -0.2227 0.0479 0.1444 - 1102CDL2 OD1 2869 13.859 4.754 18.085 -0.5896 -0.0538 -0.3904 - 1102CDL2 CD2 2870 13.675 4.909 18.149 -0.2363 -0.1102 0.2287 - 1102CDL2 H2X 2871 13.641 4.992 18.084 0.1310 -0.4733 -0.4268 - 1102CDL2 H2Y 2872 13.690 4.939 18.255 2.1712 -0.4488 -0.0113 - 1102CDL2 CA3 2873 13.106 4.933 18.159 -0.4637 0.3084 0.0929 - 1102CDL2 H3A 2874 13.154 4.847 18.108 -1.5905 0.0846 -0.6094 - 1102CDL2 H3B 2875 13.019 4.888 18.213 -0.7701 1.7404 0.7769 - 1102CDL2 CA4 2876 13.037 5.031 18.064 -0.6102 0.1893 0.0681 - 1102CDL2 H4A 2877 13.120 5.077 18.005 0.2035 -0.0142 1.0722 - 1102CDL2 H4B 2878 12.984 5.113 18.118 -0.7612 0.5361 -0.6013 - 1102CDL2 CA5 2879 12.943 4.964 17.964 -0.3624 0.0068 -0.0519 - 1102CDL2 H5A 2880 12.997 4.878 17.920 1.3865 0.1167 1.8800 - 1102CDL2 H5B 2881 12.855 4.921 18.017 0.9144 -1.1204 1.1392 - 1102CDL2 CA6 2882 12.893 5.063 17.858 0.5213 -0.0421 -0.5030 - 1102CDL2 H6A 2883 12.983 5.119 17.826 -0.0129 0.0708 -1.7817 - 1102CDL2 H6B 2884 12.834 5.135 17.920 0.2360 -0.7974 0.1124 - 1102CDL2 CA7 2885 12.819 5.011 17.735 0.6308 -0.4117 -0.4210 - 1102CDL2 H7A 2886 12.728 4.960 17.773 0.8886 -1.2665 -0.9392 - 1102CDL2 H7B 2887 12.890 4.942 17.684 0.8529 -0.3904 -0.1410 - 1102CDL2 CA8 2888 12.779 5.127 17.643 -0.3646 -0.1471 0.3641 - 1102CDL2 H8A 2889 12.868 5.174 17.596 0.0100 -0.1668 1.0248 - 1102CDL2 H8B 2890 12.728 5.209 17.697 -0.8284 -0.8353 0.9598 - 1102CDL2 CA9 2891 12.683 5.084 17.536 0.0803 0.4367 -0.2925 - 1102CDL2 H9A 2892 12.584 5.125 17.562 -0.4717 -1.4841 0.6672 - 1102CDL2 CA10 2893 12.697 5.004 17.430 0.7633 0.6065 -0.3070 - 1102CDL2 H10A 2894 12.602 4.983 17.377 -0.0851 -0.8086 1.7688 - 1102CDL2 CA11 2895 12.825 4.941 17.385 0.7639 0.1925 0.2538 - 1102CDL2 H11A 2896 12.818 4.831 17.404 -0.8597 0.3786 0.7313 - 1102CDL2 H11B 2897 12.913 4.973 17.444 0.5338 0.4783 0.4392 - 1102CDL2 CA12 2898 12.858 4.964 17.237 -0.5131 -0.1047 -0.0862 - 1102CDL2 H12A 2899 12.768 5.008 17.189 -1.3174 -0.7462 0.8332 - 1102CDL2 H12B 2900 12.942 5.035 17.221 0.0428 -0.5199 0.9614 - 1102CDL2 CA13 2901 12.867 4.834 17.156 0.4160 -0.1038 0.0183 - 1102CDL2 H13A 2902 12.929 4.759 17.209 1.8051 -0.1017 -1.6160 - 1102CDL2 H13B 2903 12.764 4.793 17.156 0.6514 -0.6956 -0.4187 - 1102CDL2 CA14 2904 12.910 4.851 17.010 0.3980 -0.2426 -0.0083 - 1102CDL2 H14A 2905 12.900 4.753 16.959 0.7442 -0.4126 0.2502 - 1102CDL2 H14B 2906 13.019 4.872 17.021 0.3671 -0.4600 0.6878 - 1102CDL2 CA15 2907 12.842 4.958 16.925 0.0514 -0.7201 -0.3321 - 1102CDL2 H15A 2908 12.739 4.927 16.898 -0.3698 0.8480 -0.5310 - 1102CDL2 H15B 2909 12.839 5.056 16.977 -0.5455 -0.6704 -0.4649 - 1102CDL2 CA16 2910 12.904 4.989 16.789 0.2478 -0.3696 -0.1589 - 1102CDL2 H16A 2911 12.998 5.039 16.820 -0.0812 0.1058 0.0712 - 1102CDL2 H16B 2912 12.931 4.899 16.730 1.2939 0.0408 -0.3215 - 1102CDL2 CA17 2913 12.825 5.082 16.697 0.2889 0.0173 0.1978 - 1102CDL2 H17A 2914 12.799 5.175 16.753 1.0994 1.1654 -1.3118 - 1102CDL2 H17B 2915 12.731 5.035 16.663 -0.7383 2.0809 0.1337 - 1102CDL2 CA18 2916 12.903 5.127 16.573 0.3580 -0.6260 0.0070 - 1102CDL2 H18A 2917 12.922 5.037 16.510 -0.2518 -1.1551 0.5616 - 1102CDL2 H18B 2918 12.839 5.204 16.525 -1.4012 -2.6788 -1.0190 - 1102CDL2 H18C 2919 13.004 5.164 16.601 -0.1022 0.8603 -0.3005 - 1102CDL2 CB3 2920 13.194 5.438 18.553 0.3906 -0.4197 0.2172 - 1102CDL2 H3D 2921 13.207 5.546 18.529 -2.0846 -0.2722 -0.5021 - 1102CDL2 H3E 2922 13.115 5.432 18.630 -0.8266 0.4301 -0.9537 - 1102CDL2 CB4 2923 13.156 5.367 18.423 0.1861 0.3091 -0.1295 - 1102CDL2 H4D 2924 13.145 5.258 18.439 2.2552 0.1917 0.4386 - 1102CDL2 H4E 2925 13.247 5.365 18.359 -1.0187 -0.3075 -1.8382 - 1102CDL2 CB5 2926 13.047 5.429 18.335 -0.1588 -0.3385 -0.1609 - 1102CDL2 H5D 2927 12.943 5.404 18.365 0.3183 -1.6757 0.4184 - 1102CDL2 H5E 2928 13.058 5.540 18.336 1.0545 -0.4654 1.2790 - 1102CDL2 CB6 2929 13.072 5.412 18.185 -0.4569 -0.1803 -0.2266 - 1102CDL2 H6D 2930 13.174 5.452 18.167 -0.9449 0.8182 -0.7856 - 1102CDL2 H6E 2931 13.062 5.302 18.175 -1.1278 -0.0795 -0.5880 - 1102CDL2 CB7 2932 12.967 5.481 18.099 -0.5181 -0.4774 -0.3702 - 1102CDL2 H7D 2933 12.867 5.434 18.110 -1.3185 1.1010 -0.8287 - 1102CDL2 H7E 2934 12.963 5.584 18.140 1.1929 0.3013 -2.1688 - 1102CDL2 CB8 2935 13.009 5.484 17.952 0.0455 0.1945 -0.1964 - 1102CDL2 H8D 2936 13.041 5.380 17.929 0.3313 0.4257 -0.8556 - 1102CDL2 H8E 2937 13.103 5.542 17.940 -1.2078 2.1659 -0.6889 - 1102CDL2 CB9 2938 12.912 5.550 17.857 0.1829 0.8158 0.0833 - 1102CDL2 H9D 2939 12.814 5.547 17.907 1.0404 -2.9145 1.6160 - 1102CDL2 CB10 2940 12.939 5.598 17.735 -0.0900 0.9701 0.0893 - 1102CDL2 H10D 2941 12.850 5.641 17.687 -1.6647 -1.3067 0.9099 - 1102CDL2 CB11 2942 13.075 5.601 17.672 -0.2315 0.5636 -0.2444 - 1102CDL2 H11D 2943 13.101 5.699 17.626 -0.1125 0.4200 -0.4744 - 1102CDL2 H11E 2944 13.155 5.579 17.746 -2.4195 -2.3698 1.2585 - 1102CDL2 CB12 2945 13.088 5.484 17.574 -0.2253 0.7213 -0.4166 - 1102CDL2 H12D 2946 13.081 5.389 17.630 -2.1857 1.9474 1.4321 - 1102CDL2 H12E 2947 13.192 5.485 17.535 -0.1537 -1.4044 -0.2788 - 1102CDL2 CB13 2948 12.994 5.496 17.454 -0.3624 -0.6231 -0.4410 - 1102CDL2 H13D 2949 12.889 5.512 17.486 0.2636 -3.0810 2.8230 - 1102CDL2 H13E 2950 13.026 5.587 17.399 -1.9241 0.1312 -0.0881 - 1102CDL2 CB14 2951 12.999 5.376 17.358 -0.4695 -1.0630 0.1031 - 1102CDL2 H14D 2952 12.920 5.306 17.392 -0.9378 -0.6373 -0.1056 - 1102CDL2 H14E 2953 13.102 5.336 17.370 -0.9421 -1.8889 1.4416 - 1102CDL2 CB15 2954 12.974 5.405 17.210 -0.0049 -0.4069 0.1492 - 1102CDL2 H15D 2955 12.953 5.311 17.155 -0.5740 -0.9964 1.3791 - 1102CDL2 H15E 2956 12.877 5.458 17.196 -1.2258 -2.2104 1.7012 - 1102CDL2 CB16 2957 13.084 5.475 17.130 -0.0758 -0.2695 0.1609 - 1102CDL2 H16D 2958 13.186 5.468 17.174 0.9932 1.3519 -2.0464 - 1102CDL2 H16E 2959 13.103 5.431 17.030 1.1511 -3.1459 1.6521 - 1102CDL2 CB17 2960 13.054 5.623 17.104 0.2382 -0.1740 0.3579 - 1102CDL2 H17D 2961 12.949 5.646 17.078 0.4374 -1.1709 -1.3504 - 1102CDL2 H17E 2962 13.093 5.667 17.199 1.2492 -0.6299 0.1435 - 1102CDL2 CB18 2963 13.130 5.683 16.986 -0.3125 -0.1736 -0.0071 - 1102CDL2 H18D 2964 13.108 5.791 16.969 -0.2744 -0.4383 -1.8051 - 1102CDL2 H18E 2965 13.100 5.627 16.894 1.1235 -1.3890 0.2711 - 1102CDL2 H18F 2966 13.237 5.665 17.009 -0.0466 0.2229 -0.9197 - 1102CDL2 CC3 2967 14.449 4.992 17.745 0.2906 0.2133 -0.2611 - 1102CDL2 H3R 2968 14.450 5.100 17.719 -2.1424 0.3866 0.3414 - 1102CDL2 H3S 2969 14.553 4.957 17.732 -0.1219 -1.5965 1.0539 - 1102CDL2 CC4 2970 14.361 4.919 17.643 -0.0840 -0.1587 0.3411 - 1102CDL2 H4R 2971 14.360 4.808 17.645 0.1923 -0.1726 -0.5798 - 1102CDL2 H4S 2972 14.255 4.946 17.666 0.0635 1.9716 -1.3334 - 1102CDL2 CC5 2973 14.407 4.958 17.503 -0.8139 0.0858 0.1565 - 1102CDL2 H5R 2974 14.499 4.902 17.474 -0.5760 -0.3571 1.8156 - 1102CDL2 H5S 2975 14.429 5.067 17.502 2.5816 -0.5737 -0.8375 - 1102CDL2 CC6 2976 14.296 4.928 17.402 -0.2521 0.0350 -0.4323 - 1102CDL2 H6R 2977 14.323 4.962 17.299 -0.0524 1.8580 0.2247 - 1102CDL2 H6S 2978 14.206 4.990 17.418 0.2994 0.7161 0.0393 - 1102CDL2 CC7 2979 14.262 4.781 17.378 -0.0346 -0.1041 0.0930 - 1102CDL2 H7R 2980 14.236 4.745 17.480 1.3503 -1.6651 -0.0983 - 1102CDL2 H7S 2981 14.348 4.721 17.340 -0.1546 0.3064 -0.8244 - 1102CDL2 CC8 2982 14.150 4.781 17.274 -0.2382 -0.1293 0.3029 - 1102CDL2 H8R 2983 14.176 4.859 17.200 -1.7516 2.6605 2.7047 - 1102CDL2 H8S 2984 14.057 4.826 17.316 -0.1319 0.9748 -0.6392 - 1102CDL2 CC9 2985 14.123 4.652 17.201 0.5901 -0.4002 0.4931 - 1102CDL2 H9R 2986 14.153 4.563 17.258 0.0733 -0.1106 1.2135 - 1102CDL2 CC10 2987 14.096 4.632 17.072 -0.3926 -0.0020 0.6154 - 1102CDL2 H10R 2988 14.082 4.528 17.039 0.1896 -0.0433 0.5093 - 1102CDL2 CC11 2989 14.073 4.736 16.966 0.6617 -0.6584 -0.2445 - 1102CDL2 H11R 2990 14.092 4.841 16.995 -1.0109 -0.1763 -0.9042 - 1102CDL2 H11S 2991 13.966 4.740 16.936 0.4894 -0.3785 0.4302 - 1102CDL2 CC12 2992 14.148 4.716 16.834 -0.1064 0.1025 -0.8141 - 1102CDL2 H12R 2993 14.079 4.647 16.780 -2.3402 1.5661 0.1369 - 1102CDL2 H12S 2994 14.242 4.659 16.847 -0.3594 0.0778 0.8114 - 1102CDL2 CC13 2995 14.166 4.838 16.743 -0.1675 0.7410 0.0297 - 1102CDL2 H13R 2996 14.243 4.902 16.791 -0.2034 0.5365 0.3779 - 1102CDL2 H13S 2997 14.192 4.805 16.640 -1.7563 1.2224 -0.5193 - 1102CDL2 CC14 2998 14.044 4.925 16.710 -0.4699 0.3809 0.1842 - 1102CDL2 H14R 2999 14.078 4.991 16.627 -1.9196 -0.5633 -1.1855 - 1102CDL2 H14S 3000 14.023 4.989 16.798 -1.7740 0.7613 -0.3935 - 1102CDL2 CC15 3001 13.925 4.843 16.659 -0.2775 -0.0084 0.3816 - 1102CDL2 H15R 3002 13.887 4.774 16.736 -0.5611 0.9457 1.0828 - 1102CDL2 H15S 3003 13.963 4.774 16.580 -0.4914 -2.1581 2.1292 - 1102CDL2 CC16 3004 13.803 4.917 16.603 -0.1474 -0.2474 -0.2384 - 1102CDL2 H16R 3005 13.719 4.847 16.588 -1.1060 0.9051 -0.1962 - 1102CDL2 H16S 3006 13.763 4.976 16.688 0.1877 -0.4235 0.0572 - 1102CDL2 CC17 3007 13.822 5.006 16.480 0.1461 -0.0834 -0.0645 - 1102CDL2 H17R 3008 13.851 4.938 16.397 2.5070 2.0576 -0.9697 - 1102CDL2 H17S 3009 13.915 5.062 16.501 -0.0148 0.2513 -0.2259 - 1102CDL2 CC18 3010 13.709 5.093 16.425 -0.1253 -0.0576 0.5330 - 1102CDL2 H18R 3011 13.618 5.033 16.401 -0.4174 0.5082 0.2074 - 1102CDL2 H18S 3012 13.681 5.159 16.510 1.8280 1.2611 0.1472 - 1102CDL2 H18T 3013 13.744 5.154 16.339 -0.7006 -1.0736 -0.4388 - 1102CDL2 CD3 3014 13.577 4.792 18.136 -0.0860 -0.1710 -0.3896 - 1102CDL2 H3X 3015 13.497 4.806 18.212 -0.6175 1.6751 -1.2788 - 1102CDL2 H3Y 3016 13.620 4.690 18.143 0.8496 0.3734 1.8403 - 1102CDL2 CD4 3017 13.494 4.799 18.008 -0.1612 0.3970 -0.3121 - 1102CDL2 H4X 3018 13.434 4.892 18.017 0.7450 1.0654 -1.3122 - 1102CDL2 H4Y 3019 13.574 4.809 17.933 -0.2977 -0.0888 -0.5276 - 1102CDL2 CD5 3020 13.392 4.685 17.996 -0.1348 0.3459 -0.0047 - 1102CDL2 H5X 3021 13.329 4.659 18.083 -0.6394 1.1684 -0.1100 - 1102CDL2 H5Y 3022 13.459 4.600 17.970 1.1300 0.7208 2.0371 - 1102CDL2 CD6 3023 13.316 4.713 17.866 0.5823 0.0826 -0.4950 - 1102CDL2 H6X 3024 13.250 4.801 17.878 -0.7708 -0.8794 -0.8202 - 1102CDL2 H6Y 3025 13.383 4.752 17.786 2.1813 0.8288 1.2123 - 1102CDL2 CD7 3026 13.247 4.583 17.822 -0.0790 0.1873 0.2350 - 1102CDL2 H7X 3027 13.194 4.555 17.915 0.0605 -0.4779 0.1119 - 1102CDL2 H7Y 3028 13.316 4.501 17.792 1.2420 1.4134 -0.0982 - 1102CDL2 CD8 3029 13.141 4.612 17.716 -0.1557 -0.3953 0.1508 - 1102CDL2 H8X 3030 13.069 4.681 17.768 -2.3837 -2.6760 0.1275 - 1102CDL2 H8Y 3031 13.184 4.662 17.627 1.4794 -1.6715 0.2260 - 1102CDL2 CD9 3032 13.066 4.493 17.664 0.0502 -0.4976 0.0873 - 1102CDL2 H9X 3033 13.046 4.415 17.740 -0.2193 0.3917 0.9254 - 1102CDL2 CD10 3034 13.017 4.473 17.541 0.0503 -0.2247 0.0484 - 1102CDL2 H10X 3035 12.969 4.377 17.518 -0.7754 -0.3516 2.2440 - 1102CDL2 CD11 3036 13.034 4.563 17.422 0.0337 -0.1642 0.0882 - 1102CDL2 H11X 3037 13.134 4.609 17.428 -0.2998 0.4428 1.0499 - 1102CDL2 H11Y 3038 12.965 4.650 17.416 1.2787 0.8825 1.0282 - 1102CDL2 CD12 3039 13.019 4.490 17.288 -0.3038 0.0991 -0.0122 - 1102CDL2 H12X 3040 13.046 4.562 17.209 -2.7534 1.4148 0.3518 - 1102CDL2 H12Y 3041 12.915 4.466 17.258 0.4210 -1.6679 -1.1672 - 1102CDL2 CD13 3042 13.109 4.367 17.270 0.1354 0.4515 -0.2518 - 1102CDL2 H13X 3043 13.094 4.282 17.340 -0.3443 -1.7446 -2.9909 - 1102CDL2 H13Y 3044 13.217 4.393 17.276 0.2416 0.1776 -1.0238 - 1102CDL2 CD14 3045 13.080 4.299 17.136 0.4314 -0.1362 -0.0365 - 1102CDL2 H14X 3046 12.991 4.232 17.139 -1.2637 2.1193 0.9472 - 1102CDL2 H14Y 3047 13.059 4.381 17.063 -0.8952 -0.4498 0.0074 - 1102CDL2 CD15 3048 13.204 4.235 17.074 0.6284 0.1471 0.0776 - 1102CDL2 H15X 3049 13.289 4.306 17.080 0.0870 0.6836 1.4539 - 1102CDL2 H15Y 3050 13.225 4.143 17.133 0.1625 1.1959 1.8628 - 1102CDL2 CD16 3051 13.196 4.184 16.930 0.4705 -0.2467 0.2149 - 1102CDL2 H16X 3052 13.137 4.253 16.865 1.5287 0.8875 0.4472 - 1102CDL2 H16Y 3053 13.302 4.177 16.897 0.6253 1.0407 0.4349 - 1102CDL2 CD17 3054 13.134 4.045 16.922 0.3221 -0.1958 0.4884 - 1102CDL2 H17X 3055 13.026 4.060 16.947 0.5058 0.0245 1.2025 - 1102CDL2 H17Y 3056 13.181 3.984 17.003 2.0623 1.5454 0.7952 - 1102CDL2 CD18 3057 13.143 3.972 16.789 -0.3691 0.5488 0.0437 - 1102CDL2 H18X 3058 13.142 4.038 16.700 -0.1178 -0.5418 -0.7833 - 1102CDL2 H18Y 3059 13.243 3.922 16.787 -0.5611 0.1575 0.1976 - 1102CDL2 H18Z 3060 13.070 3.888 16.780 -0.1734 0.2793 1.0561 - 1103CDL2 C3 3061 1.779 4.631 17.101 -0.4264 0.0257 -0.3841 - 1103CDL2 HG31 3062 1.707 4.645 17.184 -3.5138 -2.2220 -2.6573 - 1103CDL2 HG32 3063 1.733 4.680 17.013 0.0768 0.6398 -0.3121 - 1103CDL2 P3 3064 1.690 4.398 17.011 0.1340 -0.3036 0.2916 - 1103CDL2 OP33 3065 1.732 4.257 17.010 0.1144 -0.3164 1.0275 - 1103CDL2 OP34 3066 1.556 4.421 17.069 0.1489 0.0472 0.1925 - 1103CDL2 OP31 3067 1.801 4.491 17.079 0.1137 0.0855 -0.2081 - 1103CDL2 OP32 3068 1.679 4.455 16.862 -0.3014 -0.4247 0.2715 - 1103CDL2 C31 3069 1.550 4.501 16.822 0.0682 0.1547 -0.2542 - 1103CDL2 H31J 3070 1.471 4.423 16.834 -1.4520 2.0020 1.7988 - 1103CDL2 H31K 3071 1.518 4.582 16.891 -0.3947 -0.0574 -0.2278 - 1103CDL2 C2 3072 1.903 4.715 17.138 -0.2540 -0.4001 0.0048 - 1103CDL2 HG22 3073 1.865 4.812 17.175 0.5823 -0.3044 0.5950 - 1103CDL2 OG12 3074 1.975 4.668 17.251 -0.1652 0.0551 0.1440 - 1103CDL2 HO12 3075 2.063 4.701 17.232 0.9421 -1.4901 2.6201 - 1103CDL2 C1 3076 1.986 4.739 17.011 -0.7357 -0.3674 -0.2934 - 1103CDL2 HG11 3077 1.924 4.787 16.932 -1.1640 0.0936 0.3294 - 1103CDL2 HG12 3078 2.059 4.817 17.041 1.3030 -2.9890 1.5644 - 1103CDL2 P1 3079 2.172 4.635 16.868 0.2058 0.1460 -0.1481 - 1103CDL2 OP13 3080 2.269 4.738 16.912 -0.0760 0.3908 -0.1028 - 1103CDL2 OP14 3081 2.219 4.500 16.831 -0.6473 -0.0557 -0.5170 - 1103CDL2 OP11 3082 2.047 4.617 16.967 0.2296 0.0660 -0.1347 - 1103CDL2 OP12 3083 2.093 4.686 16.738 -0.1292 -0.5049 -0.2089 - 1103CDL2 C11 3084 2.155 4.677 16.610 -0.1165 0.3270 -0.2561 - 1103CDL2 H11J 3085 2.251 4.733 16.620 1.7545 -2.5921 -1.6455 - 1103CDL2 H11K 3086 2.170 4.572 16.577 0.5895 0.2920 0.1588 - 1103CDL2 C12 3087 2.067 4.734 16.497 -0.4212 -0.5200 -0.4314 - 1103CDL2 H12J 3088 1.967 4.691 16.519 0.4385 -1.7255 1.1840 - 1103CDL2 O12 3089 2.115 4.691 16.370 0.1007 -0.5032 -0.2468 - 1103CDL2 CA1 3090 2.230 4.742 16.325 -0.3331 0.5789 -0.1223 - 1103CDL2 OA1 3091 2.294 4.834 16.373 0.2712 -0.1036 0.3965 - 1103CDL2 CA2 3092 2.260 4.681 16.189 -0.4955 0.7338 -0.2239 - 1103CDL2 H2A 3093 2.346 4.616 16.215 -0.6860 0.5848 0.0607 - 1103CDL2 H2B 3094 2.172 4.625 16.151 0.1624 -0.7197 0.4066 - 1103CDL2 C13 3095 2.051 4.886 16.515 0.5836 -0.3885 -0.5934 - 1103CDL2 H13J 3096 2.009 4.885 16.618 -0.9668 -1.7358 -1.2296 - 1103CDL2 H13K 3097 2.149 4.938 16.517 0.1023 0.5102 -0.0792 - 1103CDL2 O13 3098 1.956 4.946 16.427 0.0660 0.0875 0.2845 - 1103CDL2 CB1 3099 1.938 5.078 16.438 -0.5493 0.0196 0.0949 - 1103CDL2 OB1 3100 2.000 5.144 16.520 0.3076 -0.7275 0.0424 - 1103CDL2 CB2 3101 1.826 5.118 16.343 -0.3923 0.0822 -0.0612 - 1103CDL2 H2D 3102 1.836 5.070 16.243 0.4603 -1.6513 0.8417 - 1103CDL2 H2E 3103 1.733 5.084 16.394 -1.4447 2.2339 -0.5493 - 1103CDL2 C32 3104 1.537 4.550 16.677 -0.2640 -0.1826 -0.3570 - 1103CDL2 H32J 3105 1.450 4.619 16.682 -0.9064 -0.6746 -4.4784 - 1103CDL2 O32 3106 1.514 4.439 16.589 -0.1087 0.2095 -0.8940 - 1103CDL2 CC1 3107 1.389 4.408 16.556 -0.2667 -0.1860 0.0831 - 1103CDL2 OC1 3108 1.285 4.456 16.598 -0.2489 -0.0899 0.0150 - 1103CDL2 CC2 3109 1.396 4.309 16.440 0.4424 0.4295 -0.3907 - 1103CDL2 H2R 3110 1.489 4.317 16.380 0.2374 0.9637 -0.6439 - 1103CDL2 H2S 3111 1.401 4.209 16.489 -0.8425 -0.1182 -1.3498 - 1103CDL2 C33 3112 1.654 4.640 16.637 -0.5579 0.3563 0.0204 - 1103CDL2 H33J 3113 1.747 4.590 16.672 -1.7946 -1.2599 0.9767 - 1103CDL2 H33K 3114 1.651 4.727 16.705 0.3804 0.5684 -0.2051 - 1103CDL2 O33 3115 1.648 4.687 16.502 0.3334 0.2901 -0.0684 - 1103CDL2 CD1 3116 1.695 4.602 16.410 -0.4212 -0.1840 -0.0058 - 1103CDL2 OD1 3117 1.737 4.493 16.444 0.0198 0.1755 0.6044 - 1103CDL2 CD2 3118 1.694 4.658 16.269 -0.2189 -0.3507 -0.0791 - 1103CDL2 H2X 3119 1.587 4.680 16.247 0.0526 1.8046 0.7170 - 1103CDL2 H2Y 3120 1.759 4.748 16.273 -1.1526 0.2613 1.3619 - 1103CDL2 CA3 3121 2.305 4.783 16.084 0.4082 0.3698 -0.1710 - 1103CDL2 H3A 3122 2.377 4.734 16.015 0.6652 2.2918 -1.2979 - 1103CDL2 H3B 3123 2.360 4.871 16.124 1.7894 -0.8904 0.6840 - 1103CDL2 CA4 3124 2.195 4.846 15.998 0.3511 0.1630 -0.2531 - 1103CDL2 H4A 3125 2.139 4.763 15.950 -0.1736 0.6281 -0.4398 - 1103CDL2 H4B 3126 2.120 4.897 16.061 1.4808 1.8282 -0.2423 - 1103CDL2 CA5 3127 2.237 4.942 15.886 0.1717 -0.0289 -0.4891 - 1103CDL2 H5A 3128 2.313 5.009 15.931 0.5909 -0.8283 -0.0080 - 1103CDL2 H5B 3129 2.153 5.009 15.857 -0.3171 -0.9963 -1.3247 - 1103CDL2 CA6 3130 2.287 4.863 15.765 -0.5594 -0.6514 -0.3942 - 1103CDL2 H6A 3131 2.215 4.789 15.723 -2.5010 1.6858 -1.2590 - 1103CDL2 H6B 3132 2.379 4.812 15.800 0.2795 1.3526 0.3440 - 1103CDL2 CA7 3133 2.319 4.965 15.655 0.3059 -0.1924 0.2702 - 1103CDL2 H7A 3134 2.224 5.021 15.638 0.0996 -0.3921 0.7734 - 1103CDL2 H7B 3135 2.392 5.038 15.695 -0.8769 1.3674 -0.4200 - 1103CDL2 CA8 3136 2.372 4.901 15.526 -0.1572 -0.1130 0.0382 - 1103CDL2 H8A 3137 2.303 4.818 15.499 0.7509 -0.4769 -1.1747 - 1103CDL2 H8B 3138 2.471 4.859 15.556 -0.4179 -1.3345 -0.8186 - 1103CDL2 CA9 3139 2.400 5.007 15.423 -0.0549 0.3532 0.5401 - 1103CDL2 H9A 3140 2.475 5.083 15.452 0.2660 -0.1783 1.1134 - 1103CDL2 CA10 3141 2.340 5.023 15.305 0.2383 -0.2180 0.3175 - 1103CDL2 H10A 3142 2.363 5.114 15.247 0.6102 0.7760 2.0405 - 1103CDL2 CA11 3143 2.237 4.933 15.241 -0.1050 0.3530 0.0724 - 1103CDL2 H11A 3144 2.143 4.992 15.229 -0.1792 0.4955 1.3474 - 1103CDL2 H11B 3145 2.217 4.849 15.311 3.1432 -1.4432 -1.1908 - 1103CDL2 CA12 3146 2.282 4.875 15.108 0.2338 0.2272 0.2434 - 1103CDL2 H12A 3147 2.370 4.809 15.123 1.6508 1.5180 -2.3450 - 1103CDL2 H12B 3148 2.312 4.957 15.040 -1.4310 0.4470 -0.2468 - 1103CDL2 CA13 3149 2.180 4.779 15.045 -0.1166 0.2342 0.8036 - 1103CDL2 H13A 3150 2.087 4.830 15.011 0.6222 0.3781 -1.0183 - 1103CDL2 H13B 3151 2.151 4.706 15.124 -0.7450 -2.2754 -1.7196 - 1103CDL2 CA14 3152 2.234 4.702 14.925 -0.8394 0.0820 0.5661 - 1103CDL2 H14A 3153 2.296 4.612 14.949 -0.5291 0.0009 -0.5170 - 1103CDL2 H14B 3154 2.294 4.775 14.865 -0.3809 -0.1208 0.7823 - 1103CDL2 CA15 3155 2.120 4.644 14.842 0.0504 -0.4880 -0.2586 - 1103CDL2 H15A 3156 2.039 4.715 14.816 0.1363 -0.3110 -0.0549 - 1103CDL2 H15B 3157 2.077 4.565 14.907 -2.7584 1.0133 -0.2856 - 1103CDL2 CA16 3158 2.183 4.581 14.717 -0.0905 -0.6294 -0.2611 - 1103CDL2 H16A 3159 2.252 4.647 14.660 1.3186 -1.3971 0.5697 - 1103CDL2 H16B 3160 2.255 4.501 14.744 1.7588 0.5242 -1.7951 - 1103CDL2 CA17 3161 2.073 4.556 14.613 -0.1491 0.1987 -0.3973 - 1103CDL2 H17A 3162 1.992 4.632 14.617 -0.0449 0.2611 0.6356 - 1103CDL2 H17B 3163 2.029 4.455 14.632 -0.0957 0.6829 2.2760 - 1103CDL2 CA18 3164 2.126 4.566 14.470 0.0947 -0.6867 -0.3761 - 1103CDL2 H18A 3165 2.180 4.662 14.455 1.4716 -1.4569 -0.4025 - 1103CDL2 H18B 3166 2.040 4.546 14.403 -0.0086 -1.1963 -0.0894 - 1103CDL2 H18C 3167 2.206 4.491 14.452 0.3692 -0.9603 1.9498 - 1103CDL2 CB3 3168 1.814 5.269 16.328 -0.1708 0.1245 0.1951 - 1103CDL2 H3D 3169 1.726 5.276 16.261 -0.4808 -1.1221 0.4798 - 1103CDL2 H3E 3170 1.780 5.318 16.422 -0.9584 0.7139 -0.3940 - 1103CDL2 CB4 3171 1.936 5.347 16.277 0.3000 -0.3036 0.6819 - 1103CDL2 H4D 3172 1.902 5.452 16.265 -0.9965 -0.8354 -0.4179 - 1103CDL2 H4E 3173 2.018 5.356 16.352 0.4680 -0.8936 0.5592 - 1103CDL2 CB5 3174 1.993 5.296 16.145 -0.3333 0.2063 0.1992 - 1103CDL2 H5D 3175 2.082 5.230 16.154 -1.3584 -1.0876 0.6806 - 1103CDL2 H5E 3176 1.907 5.253 16.090 0.2501 2.9471 -2.8953 - 1103CDL2 CB6 3177 2.038 5.422 16.069 -0.1403 0.0565 0.0622 - 1103CDL2 H6D 3178 2.101 5.488 16.132 -0.4861 1.4004 -0.9932 - 1103CDL2 H6E 3179 1.950 5.487 16.051 0.4060 0.8362 0.2148 - 1103CDL2 CB7 3180 2.116 5.401 15.939 0.2330 0.3362 0.2460 - 1103CDL2 H7D 3181 2.208 5.341 15.958 0.4661 0.3959 -0.7159 - 1103CDL2 H7E 3182 2.151 5.502 15.912 -1.2062 1.1036 1.2144 - 1103CDL2 CB8 3183 2.025 5.349 15.827 0.1206 0.3426 0.3363 - 1103CDL2 H8D 3184 2.002 5.242 15.845 0.6754 0.1468 -0.1451 - 1103CDL2 H8E 3185 1.929 5.402 15.845 -1.2890 -1.7540 -1.0657 - 1103CDL2 CB9 3186 2.075 5.379 15.689 0.2195 -0.7193 0.1385 - 1103CDL2 H9D 3187 2.179 5.344 15.678 1.3194 1.5462 3.2945 - 1103CDL2 CB10 3188 2.037 5.482 15.612 -0.1853 -0.6547 0.4305 - 1103CDL2 H10D 3189 2.089 5.495 15.516 -0.6485 -1.2175 0.1030 - 1103CDL2 CB11 3190 1.916 5.568 15.637 0.3604 0.2091 0.0963 - 1103CDL2 H11D 3191 1.824 5.506 15.630 1.3550 -1.2191 -0.3794 - 1103CDL2 H11E 3192 1.919 5.619 15.736 -0.6365 0.8373 -0.2033 - 1103CDL2 CB12 3193 1.902 5.675 15.529 0.5201 0.2573 0.1193 - 1103CDL2 H12D 3194 1.866 5.633 15.432 0.0871 -1.8342 1.1881 - 1103CDL2 H12E 3195 1.993 5.735 15.510 -0.3939 0.8256 -2.6516 - 1103CDL2 CB13 3196 1.785 5.764 15.573 -0.1940 -0.6494 0.0481 - 1103CDL2 H13D 3197 1.705 5.697 15.610 -2.3424 0.5788 -2.3429 - 1103CDL2 H13E 3198 1.815 5.826 15.660 -0.4241 -1.4255 0.6878 - 1103CDL2 CB14 3199 1.737 5.868 15.472 -0.4077 -0.4095 0.3950 - 1103CDL2 H14D 3200 1.665 5.938 15.520 0.0465 0.3025 0.0432 - 1103CDL2 H14E 3201 1.825 5.931 15.445 -0.5257 0.1717 1.3686 - 1103CDL2 CB15 3202 1.670 5.828 15.340 -0.1916 0.3553 0.0488 - 1103CDL2 H15D 3203 1.669 5.920 15.279 0.4608 0.5930 0.3804 - 1103CDL2 H15E 3204 1.721 5.743 15.290 1.8987 1.1391 0.8283 - 1103CDL2 CB16 3205 1.526 5.779 15.359 -0.1687 0.4628 0.4861 - 1103CDL2 H16D 3206 1.512 5.694 15.430 1.5652 1.2184 1.7535 - 1103CDL2 H16E 3207 1.473 5.867 15.402 0.0530 1.2789 -0.9005 - 1103CDL2 CB17 3208 1.444 5.764 15.231 0.3580 0.5992 0.1414 - 1103CDL2 H17D 3209 1.470 5.662 15.195 1.6493 0.7644 0.5733 - 1103CDL2 H17E 3210 1.482 5.841 15.160 3.4615 -2.1244 -1.2402 - 1103CDL2 CB18 3211 1.293 5.769 15.249 0.3037 -0.0984 -0.1276 - 1103CDL2 H18D 3212 1.257 5.688 15.316 1.3139 -0.1289 0.3606 - 1103CDL2 H18E 3213 1.237 5.767 15.152 1.3026 0.1786 -0.7164 - 1103CDL2 H18F 3214 1.264 5.870 15.285 -1.5099 -1.0409 1.0724 - 1103CDL2 CC3 3215 1.282 4.321 16.338 0.1332 0.3543 -0.0673 - 1103CDL2 H3R 3216 1.272 4.426 16.304 -2.6923 0.3760 0.8702 - 1103CDL2 H3S 3217 1.185 4.308 16.389 0.3951 -2.1542 -0.1717 - 1103CDL2 CC4 3218 1.297 4.235 16.212 0.0756 -0.0421 0.2059 - 1103CDL2 H4R 3219 1.320 4.132 16.246 -1.9648 -0.7197 -0.4882 - 1103CDL2 H4S 3220 1.388 4.267 16.156 2.4828 -2.4699 2.6607 - 1103CDL2 CC5 3221 1.170 4.229 16.127 0.3685 0.1738 -0.2478 - 1103CDL2 H5R 3222 1.149 4.326 16.076 0.1874 0.0645 -0.3746 - 1103CDL2 H5S 3223 1.086 4.207 16.196 -0.2694 0.9524 -0.7746 - 1103CDL2 CC6 3224 1.172 4.120 16.019 0.5226 0.0289 -0.0973 - 1103CDL2 H6R 3225 1.199 4.024 16.067 2.0181 1.5730 2.1931 - 1103CDL2 H6S 3226 1.074 4.118 15.967 0.0592 -1.2766 0.8185 - 1103CDL2 CC7 3227 1.268 4.142 15.902 -0.1644 0.1773 -0.6383 - 1103CDL2 H7R 3228 1.372 4.159 15.940 -0.7984 -1.7899 1.9489 - 1103CDL2 H7S 3229 1.247 4.236 15.847 0.2307 -0.3772 -1.7364 - 1103CDL2 CC8 3230 1.265 4.027 15.802 0.2563 -0.5089 0.1399 - 1103CDL2 H8R 3231 1.274 3.931 15.858 -1.9175 -1.3146 -0.8414 - 1103CDL2 H8S 3232 1.168 4.019 15.748 0.5463 -2.1828 -0.1727 - 1103CDL2 CC9 3233 1.374 4.031 15.699 -0.0421 0.1616 -0.1580 - 1103CDL2 H9R 3234 1.474 4.058 15.737 0.6493 -2.1759 -0.2469 - 1103CDL2 CC10 3235 1.367 4.031 15.565 0.4611 0.1618 -0.1800 - 1103CDL2 H10R 3236 1.458 4.044 15.504 0.2471 1.8339 -0.1568 - 1103CDL2 CC11 3237 1.239 4.026 15.487 0.4021 0.2933 -0.0949 - 1103CDL2 H11R 3238 1.156 4.061 15.552 -0.7228 1.5208 -2.1775 - 1103CDL2 H11S 3239 1.237 4.112 15.416 0.8550 0.9564 0.6971 - 1103CDL2 CC12 3240 1.191 3.898 15.418 -0.0311 0.3594 0.0867 - 1103CDL2 H12R 3241 1.280 3.844 15.379 0.3252 0.5195 0.6703 - 1103CDL2 H12S 3242 1.138 3.837 15.494 2.2367 -1.5440 0.1296 - 1103CDL2 CC13 3243 1.101 3.926 15.298 -0.1058 0.0635 0.0630 - 1103CDL2 H13R 3244 1.050 3.831 15.273 -2.3200 1.4451 -0.7444 - 1103CDL2 H13S 3245 1.021 3.997 15.327 0.3842 0.3521 0.6981 - 1103CDL2 CC14 3246 1.174 3.985 15.177 0.3029 -0.8288 -0.1217 - 1103CDL2 H14R 3247 1.266 3.925 15.160 1.7120 1.4131 -0.5174 - 1103CDL2 H14S 3248 1.209 4.086 15.207 -1.7429 -0.0824 -0.2225 - 1103CDL2 CC15 3249 1.088 4.003 15.051 0.2863 -0.4852 -0.0613 - 1103CDL2 H15R 3250 1.022 4.092 15.064 0.3082 -0.7183 1.6997 - 1103CDL2 H15S 3251 1.155 4.038 14.970 -0.3723 -2.4425 -1.4489 - 1103CDL2 CC16 3252 1.015 3.884 14.989 -0.2462 -0.1689 -0.0374 - 1103CDL2 H16R 3253 0.946 3.840 15.064 -0.7898 0.1188 -0.3626 - 1103CDL2 H16S 3254 0.967 3.915 14.893 -1.4072 0.3559 0.7023 - 1103CDL2 CC17 3255 1.107 3.768 14.952 -0.5349 -0.2431 -0.5385 - 1103CDL2 H17R 3256 1.047 3.680 14.921 0.9083 -1.2268 -0.5379 - 1103CDL2 H17S 3257 1.164 3.735 15.042 -2.7279 -0.1012 0.9292 - 1103CDL2 CC18 3258 1.193 3.811 14.834 -0.3822 0.3464 -0.2081 - 1103CDL2 H18R 3259 1.237 3.723 14.783 1.9515 1.4940 -0.2035 - 1103CDL2 H18S 3260 1.278 3.878 14.861 0.1467 -0.9617 1.4180 - 1103CDL2 H18T 3261 1.130 3.866 14.761 -0.8970 0.2352 0.1469 - 1103CDL2 CD3 3262 1.762 4.566 16.167 0.5495 -0.0231 0.1489 - 1103CDL2 H3X 3263 1.707 4.470 16.177 0.4087 0.2095 1.5652 - 1103CDL2 H3Y 3264 1.869 4.546 16.190 0.8991 1.4958 -0.1164 - 1103CDL2 CD4 3265 1.748 4.605 16.020 -0.2105 0.0065 0.2168 - 1103CDL2 H4X 3266 1.764 4.522 15.948 -3.0700 -0.8347 0.5176 - 1103CDL2 H4Y 3267 1.641 4.636 16.011 -0.2195 -0.4367 -1.2388 - 1103CDL2 CD5 3268 1.828 4.729 15.979 -0.3729 -0.0622 -0.3004 - 1103CDL2 H5X 3269 1.826 4.814 16.050 0.0194 -0.2371 -0.0772 - 1103CDL2 H5Y 3270 1.936 4.701 15.974 -0.2011 0.2805 1.4269 - 1103CDL2 CD6 3271 1.775 4.783 15.846 -0.1285 0.1329 -0.3221 - 1103CDL2 H6X 3272 1.750 4.701 15.775 -0.2469 1.3506 -1.6951 - 1103CDL2 H6Y 3273 1.674 4.817 15.875 0.2945 1.0044 0.1608 - 1103CDL2 CD7 3274 1.855 4.898 15.784 0.6261 -0.2478 -0.0525 - 1103CDL2 H7X 3275 1.866 4.986 15.850 0.4949 -0.2540 -0.0260 - 1103CDL2 H7Y 3276 1.962 4.868 15.777 0.9668 0.7963 0.6832 - 1103CDL2 CD8 3277 1.796 4.947 15.651 0.6120 -0.2479 -0.0553 - 1103CDL2 H8X 3278 1.710 5.017 15.655 0.1861 -0.7573 -0.3067 - 1103CDL2 H8Y 3279 1.767 4.864 15.584 -0.6215 -1.2626 1.7293 - 1103CDL2 CD9 3280 1.908 5.023 15.584 0.8317 -0.3861 0.1575 - 1103CDL2 H9X 3281 1.950 5.100 15.650 -1.3798 0.9446 0.0358 - 1103CDL2 CD10 3282 1.967 4.997 15.467 0.1702 -0.1997 -0.2198 - 1103CDL2 H10X 3283 2.041 5.071 15.433 -0.1164 -0.1699 -0.7694 - 1103CDL2 CD11 3284 1.920 4.886 15.378 0.2371 -0.4513 0.0681 - 1103CDL2 H11X 3285 2.005 4.824 15.342 1.1652 0.0680 1.3520 - 1103CDL2 H11Y 3286 1.868 4.806 15.436 -1.0321 -0.1079 -0.6093 - 1103CDL2 CD12 3287 1.831 4.935 15.263 -0.1086 -0.3963 0.3587 - 1103CDL2 H12X 3288 1.745 4.987 15.310 0.1786 0.0404 0.4027 - 1103CDL2 H12Y 3289 1.885 5.018 15.212 1.5893 -1.3323 0.6228 - 1103CDL2 CD13 3290 1.774 4.828 15.171 0.1185 -0.0051 -0.2446 - 1103CDL2 H13X 3291 1.853 4.796 15.100 1.1668 -0.0948 0.9680 - 1103CDL2 H13Y 3292 1.736 4.742 15.232 0.9832 -0.6692 -0.6398 - 1103CDL2 CD14 3293 1.653 4.883 15.095 -0.0779 -0.1669 -0.0342 - 1103CDL2 H14X 3294 1.671 4.986 15.061 1.5890 0.0519 1.4782 - 1103CDL2 H14Y 3295 1.569 4.891 15.168 0.0029 -2.3164 0.2979 - 1103CDL2 CD15 3296 1.614 4.798 14.974 -0.5295 -0.1718 0.1155 - 1103CDL2 H15X 3297 1.698 4.796 14.902 -1.0843 0.0543 -0.5491 - 1103CDL2 H15Y 3298 1.529 4.846 14.921 0.2669 1.2680 0.1471 - 1103CDL2 CD16 3299 1.563 4.658 15.008 0.1850 -0.4326 0.1210 - 1103CDL2 H16X 3300 1.645 4.597 15.050 1.7711 0.1881 -2.0446 - 1103CDL2 H16Y 3301 1.476 4.671 15.076 -0.6966 -2.0781 -0.6794 - 1103CDL2 CD17 3302 1.507 4.583 14.886 0.3543 0.3077 -0.4247 - 1103CDL2 H17X 3303 1.466 4.656 14.814 -0.6898 0.4480 0.3185 - 1103CDL2 H17Y 3304 1.596 4.553 14.826 0.2692 0.6269 -0.7039 - 1103CDL2 CD18 3305 1.407 4.473 14.922 0.2230 0.7421 0.5305 - 1103CDL2 H18X 3306 1.319 4.518 14.974 0.7792 0.3085 1.8192 - 1103CDL2 H18Y 3307 1.382 4.412 14.833 -0.7624 2.4162 -0.3629 - 1103CDL2 H18Z 3308 1.464 4.407 14.990 0.0494 -2.1637 -2.1347 - 1104CDL2 C3 3309 5.979 6.782 13.347 0.3838 -0.1188 0.0809 - 1104CDL2 HG31 3310 5.933 6.745 13.252 -0.2015 1.8702 -0.4211 - 1104CDL2 HG32 3311 5.943 6.886 13.359 -1.2118 -0.5691 -0.7814 - 1104CDL2 P3 3312 5.790 6.654 13.473 0.1400 -0.7198 -0.1986 - 1104CDL2 OP33 3313 5.697 6.752 13.413 0.0877 -0.6641 -0.0322 - 1104CDL2 OP34 3314 5.778 6.514 13.427 -0.4891 -0.8260 0.2710 - 1104CDL2 OP31 3315 5.942 6.701 13.459 0.1157 -0.7152 -0.4332 - 1104CDL2 OP32 3316 5.776 6.654 13.633 -0.6297 0.6053 -0.2673 - 1104CDL2 C31 3317 5.718 6.771 13.691 -0.4361 0.4368 0.2700 - 1104CDL2 H31J 3318 5.704 6.746 13.798 -1.5688 -0.5529 -0.1088 - 1104CDL2 H31K 3319 5.620 6.791 13.642 0.6601 2.0101 -1.2633 - 1104CDL2 C2 3320 6.132 6.790 13.337 0.4169 -0.5996 0.1127 - 1104CDL2 HG22 3321 6.183 6.695 13.309 1.3467 0.2821 -1.1800 - 1104CDL2 OG12 3322 6.164 6.887 13.239 0.4230 -0.1268 0.5840 - 1104CDL2 HO12 3323 6.245 6.934 13.262 0.2885 0.8301 -0.8984 - 1104CDL2 C1 3324 6.193 6.838 13.470 0.5329 -0.0306 -0.1498 - 1104CDL2 HG11 3325 6.147 6.779 13.553 0.6554 -0.1694 -0.1769 - 1104CDL2 HG12 3326 6.169 6.943 13.495 -1.9877 -1.0429 1.7109 - 1104CDL2 P1 3327 6.443 6.926 13.436 -0.1394 0.2529 -0.1446 - 1104CDL2 OP13 3328 6.567 6.848 13.417 -0.6328 -0.5593 -0.0405 - 1104CDL2 OP14 3329 6.389 6.991 13.314 0.4440 0.5187 -0.2538 - 1104CDL2 OP11 3330 6.334 6.817 13.480 0.4821 -0.3921 -0.1958 - 1104CDL2 OP12 3331 6.468 7.034 13.551 0.2230 -0.0126 0.0336 - 1104CDL2 C11 3332 6.367 7.125 13.597 0.4478 0.3282 -0.1510 - 1104CDL2 H11J 3333 6.291 7.150 13.520 1.3340 0.5502 -0.9586 - 1104CDL2 H11K 3334 6.416 7.223 13.614 0.7205 -0.2957 2.7096 - 1104CDL2 C12 3335 6.306 7.089 13.734 0.1774 0.5713 -0.2064 - 1104CDL2 H12J 3336 6.254 6.994 13.711 0.4872 0.5243 -0.7063 - 1104CDL2 O12 3337 6.214 7.182 13.792 0.3907 0.2377 0.6714 - 1104CDL2 CA1 3338 6.096 7.190 13.730 0.5114 -0.2385 0.3891 - 1104CDL2 OA1 3339 6.064 7.124 13.633 0.2071 0.2057 0.1838 - 1104CDL2 CA2 3340 6.004 7.271 13.820 0.3847 -0.0712 0.1123 - 1104CDL2 H2A 3341 5.978 7.193 13.895 -1.5118 0.2798 -0.1825 - 1104CDL2 H2B 3342 5.917 7.304 13.759 1.8038 0.1132 -1.7782 - 1104CDL2 C13 3343 6.426 7.085 13.830 0.3891 0.2141 -0.4947 - 1104CDL2 H13J 3344 6.406 7.052 13.934 1.1897 -1.5185 -0.8866 - 1104CDL2 H13K 3345 6.486 7.006 13.780 -0.7240 -1.4752 0.8211 - 1104CDL2 O13 3346 6.496 7.209 13.848 0.7243 -0.0069 -0.2889 - 1104CDL2 CB1 3347 6.618 7.192 13.899 0.4736 0.1367 0.3511 - 1104CDL2 OB1 3348 6.682 7.088 13.906 0.1804 -0.0516 0.2419 - 1104CDL2 CB2 3349 6.679 7.325 13.942 0.9654 0.0759 -0.1471 - 1104CDL2 H2D 3350 6.594 7.394 13.959 -1.2518 -2.1467 -2.0993 - 1104CDL2 H2E 3351 6.756 7.355 13.868 -0.9847 -1.2768 -2.7757 - 1104CDL2 C32 3352 5.804 6.898 13.693 0.0768 0.1084 -0.6070 - 1104CDL2 H32J 3353 5.880 6.898 13.612 1.1051 -0.7681 0.3588 - 1104CDL2 O32 3354 5.863 6.915 13.823 -0.5029 0.3935 -0.3817 - 1104CDL2 CC1 3355 5.980 6.853 13.840 -0.6213 0.2695 -0.0171 - 1104CDL2 OC1 3356 6.039 6.771 13.771 0.2759 0.5147 0.4564 - 1104CDL2 CC2 3357 6.029 6.882 13.981 -0.1771 -0.3696 -0.0544 - 1104CDL2 H2R 3358 6.139 6.895 13.984 -0.5162 2.4853 0.5594 - 1104CDL2 H2S 3359 5.996 6.973 14.035 0.4999 -1.8027 2.8232 - 1104CDL2 C33 3360 5.720 7.024 13.665 -0.4052 -0.0604 0.0969 - 1104CDL2 H33J 3361 5.684 7.012 13.561 -0.6494 0.4958 0.1161 - 1104CDL2 H33K 3362 5.786 7.113 13.666 0.4049 -0.6543 0.1280 - 1104CDL2 O33 3363 5.613 7.042 13.758 -0.5020 -0.7720 0.1206 - 1104CDL2 CD1 3364 5.503 7.096 13.705 -0.0954 0.0435 0.1035 - 1104CDL2 OD1 3365 5.491 7.128 13.588 0.2727 -0.2550 -0.0139 - 1104CDL2 CD2 3366 5.392 7.087 13.809 -0.0935 -0.0909 0.0978 - 1104CDL2 H2X 3367 5.428 7.130 13.905 3.1515 0.4465 -1.3363 - 1104CDL2 H2Y 3368 5.304 7.147 13.780 1.1345 1.8931 0.4576 - 1104CDL2 CA3 3369 6.073 7.396 13.875 0.5158 -0.2864 0.4429 - 1104CDL2 H3A 3370 6.135 7.445 13.796 -1.4966 -0.2460 -1.1099 - 1104CDL2 H3B 3371 5.994 7.471 13.893 1.0546 0.1759 0.9129 - 1104CDL2 CA4 3372 6.142 7.363 14.008 0.0167 -0.6870 0.5998 - 1104CDL2 H4A 3373 6.075 7.301 14.071 -0.2406 -0.1163 0.8793 - 1104CDL2 H4B 3374 6.228 7.292 14.000 -2.5099 -3.7540 0.3024 - 1104CDL2 CA5 3375 6.176 7.495 14.076 0.4965 -0.3548 -0.2735 - 1104CDL2 H5A 3376 6.255 7.551 14.021 1.1098 -1.3614 -0.4181 - 1104CDL2 H5B 3377 6.083 7.556 14.084 1.5963 1.0168 2.1761 - 1104CDL2 CA6 3378 6.226 7.483 14.220 -0.2673 0.3144 0.0470 - 1104CDL2 H6A 3379 6.161 7.415 14.279 -0.7379 -0.5574 -1.4850 - 1104CDL2 H6B 3380 6.330 7.444 14.226 0.2088 1.5034 -0.3374 - 1104CDL2 CA7 3381 6.227 7.622 14.286 -0.5806 0.0233 0.6626 - 1104CDL2 H7A 3382 6.264 7.693 14.209 0.2133 -0.3737 0.6733 - 1104CDL2 H7B 3383 6.125 7.659 14.312 -0.6611 0.5615 -0.4128 - 1104CDL2 CA8 3384 6.327 7.636 14.401 0.2060 0.0206 -0.0202 - 1104CDL2 H8A 3385 6.431 7.620 14.366 0.4912 0.0708 0.8047 - 1104CDL2 H8B 3386 6.314 7.561 14.482 0.4404 -0.4814 -0.4404 - 1104CDL2 CA9 3387 6.313 7.775 14.456 0.4000 -0.1001 0.3293 - 1104CDL2 H9A 3388 6.312 7.865 14.392 0.3516 0.4040 1.0487 - 1104CDL2 CA10 3389 6.308 7.798 14.588 0.1722 -0.3257 0.3644 - 1104CDL2 H10A 3390 6.315 7.712 14.657 -1.4012 -0.1096 0.7889 - 1104CDL2 CA11 3391 6.291 7.931 14.654 -0.3400 -0.1325 -0.1653 - 1104CDL2 H11A 3392 6.225 7.917 14.742 0.2710 -0.0647 0.2993 - 1104CDL2 H11B 3393 6.243 8.005 14.587 -1.8457 1.4882 2.6755 - 1104CDL2 CA12 3394 6.423 7.995 14.697 -0.3378 0.1416 -0.5891 - 1104CDL2 H12A 3395 6.402 8.103 14.711 -1.8850 -0.6087 2.6929 - 1104CDL2 H12B 3396 6.500 7.994 14.616 0.5792 2.3767 0.2658 - 1104CDL2 CA13 3397 6.482 7.929 14.822 0.5570 0.8313 -0.6395 - 1104CDL2 H13A 3398 6.401 7.907 14.895 0.5876 1.7766 -0.3197 - 1104CDL2 H13B 3399 6.523 7.835 14.780 0.9022 1.1324 -0.9726 - 1104CDL2 CA14 3400 6.584 8.011 14.901 0.6002 0.4625 -0.3057 - 1104CDL2 H14A 3401 6.665 8.040 14.830 -0.6115 2.6502 -0.8295 - 1104CDL2 H14B 3402 6.533 8.105 14.931 1.9011 0.3780 2.1310 - 1104CDL2 CA15 3403 6.647 7.934 15.017 -0.2909 0.1208 -0.0472 - 1104CDL2 H15A 3404 6.657 7.827 14.989 0.9572 0.2202 0.0203 - 1104CDL2 H15B 3405 6.747 7.974 15.044 -0.3675 0.5072 -0.3223 - 1104CDL2 CA16 3406 6.563 7.936 15.145 0.1728 0.0121 0.2524 - 1104CDL2 H16A 3407 6.561 8.038 15.189 0.6972 -0.5229 1.5186 - 1104CDL2 H16B 3408 6.458 7.915 15.116 0.3568 -0.5176 -0.0285 - 1104CDL2 CA17 3409 6.600 7.843 15.260 -0.0971 0.2415 0.5222 - 1104CDL2 H17A 3410 6.693 7.880 15.308 0.0091 1.2484 -0.4717 - 1104CDL2 H17B 3411 6.614 7.741 15.217 -0.4900 0.2998 0.2461 - 1104CDL2 CA18 3412 6.490 7.828 15.366 -0.0079 0.1625 0.6007 - 1104CDL2 H18A 3413 6.443 7.927 15.385 1.0339 0.5780 1.0390 - 1104CDL2 H18B 3414 6.416 7.753 15.331 0.6166 -1.5591 3.0070 - 1104CDL2 H18C 3415 6.536 7.786 15.457 -1.3836 -2.0137 0.3126 - 1104CDL2 CB3 3416 6.759 7.313 14.071 0.1069 -0.1124 0.3731 - 1104CDL2 H3D 3417 6.816 7.407 14.090 -1.5937 0.7924 0.9831 - 1104CDL2 H3E 3418 6.838 7.240 14.042 1.8652 2.7252 -2.1235 - 1104CDL2 CB4 3419 6.692 7.249 14.193 -0.7036 -0.0046 -0.0167 - 1104CDL2 H4D 3420 6.642 7.155 14.164 -0.2905 -0.5503 1.0100 - 1104CDL2 H4E 3421 6.768 7.232 14.273 0.6391 -1.4942 -1.6304 - 1104CDL2 CB5 3422 6.586 7.342 14.252 0.4378 1.1496 0.2245 - 1104CDL2 H5D 3423 6.623 7.446 14.263 -0.4192 1.6370 -1.5024 - 1104CDL2 H5E 3424 6.506 7.361 14.177 0.8034 -0.1799 -0.4855 - 1104CDL2 CB6 3425 6.524 7.305 14.387 0.0805 0.2128 -0.1958 - 1104CDL2 H6D 3426 6.604 7.264 14.452 1.3785 -1.1765 -2.6601 - 1104CDL2 H6E 3427 6.480 7.395 14.434 -0.8928 -1.3776 1.9593 - 1104CDL2 CB7 3428 6.415 7.200 14.360 0.2816 -0.1057 0.2289 - 1104CDL2 H7D 3429 6.456 7.117 14.299 0.9220 1.3499 -1.3310 - 1104CDL2 H7E 3430 6.331 7.242 14.300 -0.8224 0.2998 2.0424 - 1104CDL2 CB8 3431 6.364 7.145 14.494 -0.3519 -0.2480 -0.0768 - 1104CDL2 H8D 3432 6.310 7.234 14.533 -2.0023 -1.5856 0.7177 - 1104CDL2 H8E 3433 6.450 7.124 14.560 0.1845 -0.0838 -0.7210 - 1104CDL2 CB9 3434 6.268 7.032 14.471 0.4384 -0.8698 -0.3367 - 1104CDL2 H9D 3435 6.311 6.932 14.488 1.1997 -0.7431 -1.5632 - 1104CDL2 CB10 3436 6.139 7.032 14.435 0.2228 0.1209 0.4105 - 1104CDL2 H10D 3437 6.079 6.943 14.410 -0.9032 1.1388 -0.4541 - 1104CDL2 CB11 3438 6.052 7.144 14.387 0.2531 0.0542 0.2068 - 1104CDL2 H11D 3439 6.111 7.237 14.370 1.1326 -0.5658 -0.1361 - 1104CDL2 H11E 3440 5.997 7.118 14.294 -0.7116 0.7374 0.5892 - 1104CDL2 CB12 3441 5.951 7.162 14.500 0.1909 -0.0470 0.1672 - 1104CDL2 H12D 3442 6.010 7.178 14.593 -1.2568 2.1031 0.7294 - 1104CDL2 H12E 3443 5.892 7.068 14.503 0.6004 -0.3685 -1.6200 - 1104CDL2 CB13 3444 5.852 7.279 14.490 -0.1521 -0.3325 0.2676 - 1104CDL2 H13D 3445 5.906 7.375 14.499 1.1941 -0.9289 -1.3079 - 1104CDL2 H13E 3446 5.810 7.276 14.388 -0.3551 0.0497 0.3483 - 1104CDL2 CB14 3447 5.738 7.273 14.592 -0.7341 -0.1219 -0.3690 - 1104CDL2 H14D 3448 5.698 7.377 14.599 1.7069 0.7669 0.4769 - 1104CDL2 H14E 3449 5.771 7.245 14.694 0.0203 0.7166 -0.3791 - 1104CDL2 CB15 3450 5.616 7.192 14.546 -0.3423 -0.8086 -0.2034 - 1104CDL2 H15D 3451 5.653 7.092 14.515 0.3710 -0.4622 -0.4907 - 1104CDL2 H15E 3452 5.564 7.236 14.458 -0.6739 0.9964 0.8853 - 1104CDL2 CB16 3453 5.511 7.189 14.657 0.1498 -0.3836 0.2748 - 1104CDL2 H16D 3454 5.497 7.288 14.704 -2.8461 -0.5861 -0.1751 - 1104CDL2 H16E 3455 5.536 7.125 14.745 -1.7769 -2.1125 -0.4257 - 1104CDL2 CB17 3456 5.381 7.121 14.613 -0.2566 -0.1171 1.0693 - 1104CDL2 H17D 3457 5.363 7.151 14.507 0.2505 -0.0553 0.9933 - 1104CDL2 H17E 3458 5.385 7.013 14.589 0.7077 0.0822 0.2954 - 1104CDL2 CB18 3459 5.262 7.141 14.706 -0.6132 0.3226 0.5307 - 1104CDL2 H18D 3460 5.281 7.074 14.793 1.1862 1.3165 0.9135 - 1104CDL2 H18E 3461 5.258 7.248 14.737 -0.6908 1.0935 -2.1535 - 1104CDL2 H18F 3462 5.171 7.117 14.649 -1.9633 -0.1645 2.8629 - 1104CDL2 CC3 3463 6.006 6.762 14.073 -0.0270 -0.5967 -0.3076 - 1104CDL2 H3R 3464 5.902 6.726 14.059 -0.6373 0.0811 2.4234 - 1104CDL2 H3S 3465 6.074 6.680 14.043 -1.6078 -1.5298 -1.3167 - 1104CDL2 CC4 3466 6.040 6.787 14.220 0.0895 -0.3580 -0.3700 - 1104CDL2 H4R 3467 6.135 6.844 14.227 0.3174 -0.8180 0.3120 - 1104CDL2 H4S 3468 5.959 6.847 14.266 0.7085 0.7480 -0.7223 - 1104CDL2 CC5 3469 6.057 6.655 14.295 0.0332 -0.3097 -0.2686 - 1104CDL2 H5R 3470 5.957 6.609 14.308 0.2368 -1.6120 -3.1907 - 1104CDL2 H5S 3471 6.115 6.585 14.231 0.8634 -0.1635 0.3357 - 1104CDL2 CC6 3472 6.123 6.666 14.432 0.2920 -0.4731 -0.3766 - 1104CDL2 H6R 3473 6.069 6.736 14.499 -0.5234 0.3882 -1.9335 - 1104CDL2 H6S 3474 6.225 6.709 14.424 0.0129 0.0149 -1.1989 - 1104CDL2 CC7 3475 6.135 6.532 14.506 0.2388 -0.4495 -0.3200 - 1104CDL2 H7R 3476 6.195 6.464 14.442 -1.8145 -1.9965 -0.6036 - 1104CDL2 H7S 3477 6.032 6.492 14.516 0.1444 0.1809 1.1918 - 1104CDL2 CC8 3478 6.198 6.534 14.645 -0.4074 0.9773 -0.0484 - 1104CDL2 H8R 3479 6.187 6.431 14.684 -1.3248 0.7152 -0.9867 - 1104CDL2 H8S 3480 6.142 6.600 14.714 -0.0850 2.2109 -0.9555 - 1104CDL2 CC9 3481 6.345 6.566 14.639 -0.3832 0.8783 0.0184 - 1104CDL2 H9R 3482 6.386 6.559 14.537 0.7344 0.7898 0.4738 - 1104CDL2 CC10 3483 6.413 6.623 14.739 -0.1830 0.1181 0.3213 - 1104CDL2 H10R 3484 6.520 6.640 14.724 -0.1870 0.4232 0.6297 - 1104CDL2 CC11 3485 6.364 6.636 14.881 0.5613 0.5531 0.5451 - 1104CDL2 H11R 3486 6.278 6.566 14.894 -0.1307 1.4095 0.6080 - 1104CDL2 H11S 3487 6.431 6.589 14.956 1.5760 -0.4859 -1.0054 - 1104CDL2 CC12 3488 6.337 6.778 14.929 0.3727 0.7191 -0.0484 - 1104CDL2 H12R 3489 6.424 6.839 14.897 -0.1913 0.9401 -1.1706 - 1104CDL2 H12S 3490 6.251 6.809 14.866 -1.5665 -0.7043 1.9043 - 1104CDL2 CC13 3491 6.313 6.776 15.080 -0.0188 0.0997 -0.1056 - 1104CDL2 H13R 3492 6.300 6.881 15.115 0.9453 0.6132 -1.2668 - 1104CDL2 H13S 3493 6.402 6.736 15.134 1.1953 0.3057 -1.9726 - 1104CDL2 CC14 3494 6.180 6.713 15.122 -0.2805 0.4613 -0.4245 - 1104CDL2 H14R 3495 6.103 6.763 15.060 -2.3543 0.3010 2.0253 - 1104CDL2 H14S 3496 6.179 6.605 15.099 -1.3892 -0.0327 1.9073 - 1104CDL2 CC15 3497 6.144 6.736 15.269 0.2580 0.0956 -0.2198 - 1104CDL2 H15R 3498 6.146 6.847 15.276 2.1320 0.0134 0.5409 - 1104CDL2 H15S 3499 6.043 6.698 15.296 -0.3356 1.4175 -0.5759 - 1104CDL2 CC16 3500 6.248 6.679 15.366 -0.2057 -0.7218 -0.2147 - 1104CDL2 H16R 3501 6.214 6.721 15.463 0.2512 0.3420 -0.5145 - 1104CDL2 H16S 3502 6.348 6.721 15.344 -0.4737 -0.1927 -0.4348 - 1104CDL2 CC17 3503 6.258 6.527 15.380 -0.0090 -0.7606 -0.7058 - 1104CDL2 H17R 3504 6.283 6.489 15.279 -0.9402 -0.8781 -0.8907 - 1104CDL2 H17S 3505 6.158 6.483 15.401 -1.2498 2.2457 -0.2343 - 1104CDL2 CC18 3506 6.373 6.485 15.471 -0.0590 0.5522 -0.0380 - 1104CDL2 H18R 3507 6.364 6.376 15.489 2.3151 0.2759 -0.5519 - 1104CDL2 H18S 3508 6.375 6.535 15.571 -0.6216 -0.7856 0.6449 - 1104CDL2 H18T 3509 6.470 6.510 15.423 0.2749 -0.9633 -0.1566 - 1104CDL2 CD3 3510 5.355 6.942 13.842 -0.4959 -0.1644 -0.6731 - 1104CDL2 H3X 3511 5.320 6.875 13.761 2.1389 -1.9609 -0.3513 - 1104CDL2 H3Y 3512 5.441 6.898 13.896 -1.5668 -0.8317 0.4815 - 1104CDL2 CD4 3513 5.239 6.936 13.941 -0.2582 0.6355 -0.3411 - 1104CDL2 H4X 3514 5.252 7.025 14.006 1.5853 0.6483 -0.7178 - 1104CDL2 H4Y 3515 5.139 6.956 13.897 -1.2344 -3.1918 0.1296 - 1104CDL2 CD5 3516 5.232 6.814 14.033 -0.3097 0.9616 0.0856 - 1104CDL2 H5X 3517 5.244 6.714 13.987 0.6383 0.2328 1.8973 - 1104CDL2 H5Y 3518 5.317 6.840 14.100 -3.0363 2.0619 3.1655 - 1104CDL2 CD6 3519 5.103 6.806 14.115 -0.1459 0.0837 0.2484 - 1104CDL2 H6X 3520 5.003 6.816 14.068 3.2202 4.1297 -6.2291 - 1104CDL2 H6Y 3521 5.122 6.899 14.172 -4.1009 0.5900 0.7562 - 1104CDL2 CD7 3522 5.087 6.696 14.221 -0.2265 -0.2897 -0.1472 - 1104CDL2 H7X 3523 5.128 6.636 14.137 -1.1731 2.1101 -2.3798 - 1104CDL2 H7Y 3524 4.982 6.728 14.239 0.2930 2.0994 -1.2649 - 1104CDL2 CD8 3525 5.212 6.705 14.308 -0.1674 0.6229 -0.3149 - 1104CDL2 H8X 3526 5.196 6.607 14.357 0.8405 -0.6189 -2.4396 - 1104CDL2 H8Y 3527 5.306 6.703 14.248 0.7974 0.6854 1.1812 - 1104CDL2 CD9 3528 5.209 6.810 14.416 0.2901 0.4548 -0.1424 - 1104CDL2 H9X 3529 5.295 6.879 14.418 -2.0463 3.2794 1.3145 - 1104CDL2 CD10 3530 5.115 6.836 14.506 0.7585 -0.2531 0.5539 - 1104CDL2 H10X 3531 5.136 6.920 14.575 1.6692 -1.6770 2.0172 - 1104CDL2 CD11 3532 4.983 6.765 14.523 0.6990 -0.2368 0.1863 - 1104CDL2 H11X 3533 4.983 6.662 14.480 3.6606 0.5046 -1.6223 - 1104CDL2 H11Y 3534 4.892 6.818 14.489 0.3542 -1.7290 -1.2149 - 1104CDL2 CD12 3535 4.978 6.740 14.674 0.3094 0.2612 0.2660 - 1104CDL2 H12X 3536 5.062 6.672 14.699 -0.0625 -0.1416 0.4136 - 1104CDL2 H12Y 3537 4.999 6.837 14.724 5.0978 -0.6865 0.1785 - 1104CDL2 CD13 3538 4.843 6.688 14.725 0.4438 -0.2991 0.0609 - 1104CDL2 H13X 3539 4.792 6.618 14.656 0.0022 -0.3351 0.4289 - 1104CDL2 H13Y 3540 4.777 6.777 14.735 1.3885 0.0324 3.5048 - 1104CDL2 CD14 3541 4.847 6.626 14.865 -0.2391 0.1361 0.2718 - 1104CDL2 H14X 3542 4.891 6.702 14.933 -0.9137 2.8169 -2.2507 - 1104CDL2 H14Y 3543 4.916 6.538 14.867 0.0874 0.3406 -1.2962 - 1104CDL2 CD15 3544 4.710 6.583 14.916 -0.2769 0.3473 0.3509 - 1104CDL2 H15X 3545 4.645 6.571 14.827 -1.8405 -0.1145 1.5457 - 1104CDL2 H15Y 3546 4.663 6.659 14.982 -0.7219 0.9823 -0.6965 - 1104CDL2 CD16 3547 4.728 6.455 14.998 0.3664 0.0632 -0.2288 - 1104CDL2 H16X 3548 4.743 6.369 14.930 1.9291 1.7151 -1.9716 - 1104CDL2 H16Y 3549 4.816 6.462 15.067 0.3768 0.2449 -0.2595 - 1104CDL2 CD17 3550 4.613 6.413 15.090 -0.0139 0.3346 -0.5800 - 1104CDL2 H17X 3551 4.516 6.421 15.038 -0.0855 0.4359 -0.4410 - 1104CDL2 H17Y 3552 4.598 6.472 15.183 0.9902 1.5742 -1.2149 - 1104CDL2 CD18 3553 4.626 6.268 15.136 -0.2037 0.4869 -0.0470 - 1104CDL2 H18X 3554 4.543 6.239 15.205 -0.1139 1.5952 0.5195 - 1104CDL2 H18Y 3555 4.637 6.188 15.060 1.5832 -0.7046 1.4509 - 1104CDL2 H18Z 3556 4.723 6.255 15.190 0.6497 1.2963 -1.3931 - 1105CDL2 C3 3557 8.120 6.682 14.592 0.0884 -0.1997 -0.2518 - 1105CDL2 HG31 3558 8.106 6.582 14.638 0.6721 -0.7689 -1.3029 - 1105CDL2 HG32 3559 8.112 6.774 14.654 -2.1086 -0.0222 -0.7701 - 1105CDL2 P3 3560 8.359 6.587 14.543 0.1491 0.1193 0.1931 - 1105CDL2 OP33 3561 8.486 6.660 14.521 -0.1227 0.6131 0.2696 - 1105CDL2 OP34 3562 8.343 6.468 14.456 -0.6056 0.3871 -0.0313 - 1105CDL2 OP31 3563 8.242 6.694 14.518 0.1080 -0.0067 -0.1729 - 1105CDL2 OP32 3564 8.346 6.541 14.695 -0.5120 0.1277 0.1388 - 1105CDL2 C31 3565 8.354 6.647 14.790 -0.1869 0.3231 -0.1195 - 1105CDL2 H31J 3566 8.413 6.737 14.762 0.7699 0.2557 1.5968 - 1105CDL2 H31K 3567 8.253 6.690 14.810 0.4963 0.8953 2.1552 - 1105CDL2 C2 3568 7.993 6.696 14.505 0.0866 -0.0438 -0.2237 - 1105CDL2 HG22 3569 7.903 6.701 14.569 -1.5409 1.3381 -2.6029 - 1105CDL2 OG12 3570 7.999 6.818 14.432 0.5255 -0.0213 -0.1542 - 1105CDL2 HO12 3571 8.093 6.833 14.444 0.1919 2.9122 -1.2836 - 1105CDL2 C1 3572 7.971 6.570 14.420 -0.6545 0.0824 -0.2144 - 1105CDL2 HG11 3573 7.889 6.588 14.348 -0.9912 -1.5067 -0.2143 - 1105CDL2 HG12 3574 8.064 6.562 14.360 -1.9922 -0.9805 -2.1476 - 1105CDL2 P1 3575 7.939 6.314 14.420 0.0342 0.3634 0.0588 - 1105CDL2 OP13 3576 8.073 6.271 14.375 0.1226 0.5793 0.1275 - 1105CDL2 OP14 3577 7.844 6.331 14.308 0.0877 -0.0566 -0.0486 - 1105CDL2 OP11 3578 7.948 6.453 14.498 -0.1923 0.2791 0.2342 - 1105CDL2 OP12 3579 7.883 6.217 14.535 -0.1445 0.1035 -0.2469 - 1105CDL2 C11 3580 7.749 6.225 14.582 0.0259 0.3767 0.1901 - 1105CDL2 H11J 3581 7.671 6.240 14.504 1.2642 0.6156 -1.0108 - 1105CDL2 H11K 3582 7.730 6.129 14.633 -0.2205 0.9176 1.1200 - 1105CDL2 C12 3583 7.734 6.331 14.693 0.3883 0.5575 0.0583 - 1105CDL2 H12J 3584 7.713 6.429 14.645 1.0428 1.1535 0.9857 - 1105CDL2 O12 3585 7.847 6.359 14.775 0.3945 0.7357 -0.0147 - 1105CDL2 CA1 3586 7.915 6.254 14.821 -0.2829 0.5831 0.6274 - 1105CDL2 OA1 3587 7.871 6.141 14.834 -0.6268 0.6084 -0.2979 - 1105CDL2 CA2 3588 8.046 6.300 14.884 0.1686 -0.1424 0.2072 - 1105CDL2 H2A 3589 8.129 6.235 14.847 -0.5768 -0.9169 -0.1213 - 1105CDL2 H2B 3590 8.074 6.397 14.837 0.0594 -0.0308 0.3808 - 1105CDL2 C13 3591 7.609 6.309 14.780 -0.0648 -0.4093 -0.8332 - 1105CDL2 H13J 3592 7.598 6.392 14.853 -3.4593 -0.7355 -0.9427 - 1105CDL2 H13K 3593 7.521 6.308 14.713 0.1113 -0.3070 -1.0584 - 1105CDL2 O13 3594 7.611 6.184 14.850 -0.7091 0.0851 0.0640 - 1105CDL2 CB1 3595 7.582 6.190 14.980 0.3876 -0.1008 0.3168 - 1105CDL2 OB1 3596 7.579 6.292 15.047 -0.9201 0.2871 -0.3390 - 1105CDL2 CB2 3597 7.565 6.047 15.030 -0.3238 -0.1150 0.0419 - 1105CDL2 H2D 3598 7.492 6.003 14.959 -0.3351 0.6139 -0.4016 - 1105CDL2 H2E 3599 7.662 5.993 15.034 0.2243 0.6385 -2.6327 - 1105CDL2 C32 3600 8.401 6.602 14.930 0.0199 -0.1477 -0.3401 - 1105CDL2 H32J 3601 8.406 6.491 14.934 -0.4205 -0.1917 -0.7032 - 1105CDL2 O32 3602 8.311 6.643 15.034 -0.3465 -0.7198 -0.4316 - 1105CDL2 CC1 3603 8.291 6.773 15.056 0.4759 -0.6965 0.2059 - 1105CDL2 OC1 3604 8.320 6.864 14.981 -0.3295 -0.3728 0.2791 - 1105CDL2 CC2 3605 8.216 6.778 15.189 -0.0243 -0.1019 -0.1049 - 1105CDL2 H2R 3606 8.259 6.700 15.255 -0.5567 -1.7882 -1.7471 - 1105CDL2 H2S 3607 8.243 6.874 15.237 0.7300 -1.3176 1.8996 - 1105CDL2 C33 3608 8.545 6.642 14.966 -0.1411 0.1208 -0.0022 - 1105CDL2 H33J 3609 8.551 6.751 14.985 0.8946 0.1077 -0.2245 - 1105CDL2 H33K 3610 8.605 6.626 14.874 -0.6231 -4.1564 0.4156 - 1105CDL2 O33 3611 8.599 6.553 15.064 -0.5276 -0.1625 -0.0457 - 1105CDL2 CD1 3612 8.602 6.605 15.187 -0.6003 -0.0462 -0.0986 - 1105CDL2 OD1 3613 8.539 6.706 15.215 0.0016 0.2629 0.1385 - 1105CDL2 CD2 3614 8.672 6.516 15.288 -0.3770 0.0839 -0.1329 - 1105CDL2 H2X 3615 8.747 6.449 15.241 -0.4240 -1.5618 2.1165 - 1105CDL2 H2Y 3616 8.596 6.451 15.334 1.0991 -1.5837 -0.0436 - 1105CDL2 CA3 3617 8.059 6.280 15.035 0.1302 0.3681 0.2848 - 1105CDL2 H3A 3618 8.165 6.302 15.060 0.6121 0.2175 -1.5987 - 1105CDL2 H3B 3619 8.026 6.175 15.052 -2.4775 1.1729 0.3053 - 1105CDL2 CA4 3620 7.984 6.385 15.117 -0.2153 0.2098 0.1716 - 1105CDL2 H4A 3621 7.874 6.382 15.101 -0.0788 -0.1615 -0.6849 - 1105CDL2 H4B 3622 8.025 6.481 15.081 0.4871 -1.0084 -2.3117 - 1105CDL2 CA5 3623 8.016 6.373 15.266 0.4251 0.0888 0.0206 - 1105CDL2 H5A 3624 7.980 6.463 15.320 0.0523 1.0548 -1.8380 - 1105CDL2 H5B 3625 8.125 6.375 15.286 0.6093 0.5511 -1.0104 - 1105CDL2 CA6 3626 7.952 6.253 15.337 -0.2848 0.2026 -0.4378 - 1105CDL2 H6A 3627 7.988 6.159 15.289 -1.9864 0.2739 -1.8643 - 1105CDL2 H6B 3628 7.986 6.249 15.443 -1.4355 1.5612 -0.0161 - 1105CDL2 CA7 3629 7.799 6.264 15.335 -0.3140 -0.0515 0.1540 - 1105CDL2 H7A 3630 7.765 6.225 15.237 -3.2599 1.2212 0.6529 - 1105CDL2 H7B 3631 7.764 6.369 15.327 -0.8599 -0.3762 -1.8853 - 1105CDL2 CA8 3632 7.721 6.188 15.442 -0.3358 -0.3275 -0.0678 - 1105CDL2 H8A 3633 7.618 6.181 15.401 -0.2201 1.4436 -0.6640 - 1105CDL2 H8B 3634 7.761 6.087 15.464 1.0323 0.0992 -0.5868 - 1105CDL2 CA9 3635 7.705 6.270 15.567 -0.2200 -0.3653 -0.0257 - 1105CDL2 H9A 3636 7.697 6.378 15.549 2.8981 -0.0635 0.4973 - 1105CDL2 CA10 3637 7.696 6.224 15.693 0.3611 0.0594 0.1736 - 1105CDL2 H10A 3638 7.677 6.300 15.770 -1.3329 0.4926 -0.6621 - 1105CDL2 CA11 3639 7.721 6.082 15.735 0.1125 0.0790 0.3774 - 1105CDL2 H11A 3640 7.726 6.005 15.655 -1.9425 2.1818 -1.7904 - 1105CDL2 H11B 3641 7.821 6.082 15.783 0.7502 0.9892 -0.9228 - 1105CDL2 CA12 3642 7.626 6.034 15.844 -0.0376 -0.2584 0.1085 - 1105CDL2 H12A 3643 7.524 6.024 15.800 0.6245 -2.4350 -0.9894 - 1105CDL2 H12B 3644 7.659 5.936 15.885 -0.1514 -1.1345 -1.8685 - 1105CDL2 CA13 3645 7.602 6.126 15.963 -0.2371 -0.1495 -0.0186 - 1105CDL2 H13A 3646 7.700 6.152 16.007 0.5252 -3.4107 0.1877 - 1105CDL2 H13B 3647 7.554 6.224 15.942 0.5962 0.3157 0.2146 - 1105CDL2 CA14 3648 7.521 6.052 16.070 -0.4789 0.4413 0.2090 - 1105CDL2 H14A 3649 7.530 6.114 16.161 -1.7102 -0.1879 0.7569 - 1105CDL2 H14B 3650 7.573 5.955 16.088 -2.3146 -0.5467 0.1378 - 1105CDL2 CA15 3651 7.378 6.010 16.037 -0.2961 0.0257 -0.0538 - 1105CDL2 H15A 3652 7.383 5.942 15.950 0.0196 2.8246 -2.2472 - 1105CDL2 H15B 3653 7.341 5.947 16.121 0.9265 -0.4581 0.1232 - 1105CDL2 CA16 3654 7.284 6.130 16.021 -0.2432 -0.0050 -0.5988 - 1105CDL2 H16A 3655 7.340 6.192 15.948 1.1814 -0.0713 0.4418 - 1105CDL2 H16B 3656 7.187 6.098 15.978 -0.3409 -0.2929 -0.1619 - 1105CDL2 CA17 3657 7.252 6.216 16.143 -0.0782 -0.5619 -0.1524 - 1105CDL2 H17A 3658 7.306 6.184 16.235 -1.7188 0.4547 1.1501 - 1105CDL2 H17B 3659 7.287 6.319 16.121 0.1630 -0.6045 0.0132 - 1105CDL2 CA18 3660 7.109 6.227 16.195 0.1693 0.3870 0.3342 - 1105CDL2 H18A 3661 7.097 6.311 16.266 -1.7524 1.0343 -0.7518 - 1105CDL2 H18B 3662 7.079 6.131 16.244 0.3697 -0.9568 -2.1459 - 1105CDL2 H18C 3663 7.041 6.243 16.109 0.2931 -0.5710 0.0539 - 1105CDL2 CB3 3664 7.495 6.029 15.164 0.4175 0.0853 0.4567 - 1105CDL2 H3D 3665 7.386 6.045 15.152 0.1967 -1.3290 0.5621 - 1105CDL2 H3E 3666 7.546 6.105 15.228 1.4011 -0.3615 0.1969 - 1105CDL2 CB4 3667 7.509 5.888 15.222 0.2128 -0.2729 -0.3694 - 1105CDL2 H4D 3668 7.615 5.858 15.212 -0.5226 -2.4076 -1.7781 - 1105CDL2 H4E 3669 7.453 5.810 15.167 -1.3838 1.0290 -0.6107 - 1105CDL2 CB5 3670 7.482 5.893 15.373 0.2364 -0.3355 -0.3620 - 1105CDL2 H5D 3671 7.555 5.968 15.409 -1.5794 0.4514 1.7248 - 1105CDL2 H5E 3672 7.379 5.930 15.392 0.2256 -0.4703 -0.1733 - 1105CDL2 CB6 3673 7.522 5.762 15.441 -0.4443 -0.5102 -0.2867 - 1105CDL2 H6D 3674 7.626 5.734 15.411 -0.1237 0.7922 -0.4103 - 1105CDL2 H6E 3675 7.460 5.672 15.422 2.3419 -2.2620 -1.1319 - 1105CDL2 CB7 3676 7.532 5.778 15.593 -0.5324 0.1309 -0.3464 - 1105CDL2 H7D 3677 7.434 5.753 15.639 0.1294 -1.4264 0.2063 - 1105CDL2 H7E 3678 7.564 5.883 15.613 -1.5200 0.0685 1.6355 - 1105CDL2 CB8 3679 7.627 5.671 15.647 0.0501 0.6000 -0.4394 - 1105CDL2 H8D 3680 7.723 5.672 15.591 0.3502 0.8452 0.0697 - 1105CDL2 H8E 3681 7.585 5.574 15.611 -2.1468 1.1530 0.6013 - 1105CDL2 CB9 3682 7.657 5.676 15.794 0.0334 -0.3024 -0.4120 - 1105CDL2 H9D 3683 7.754 5.721 15.822 -0.1298 -1.1866 1.6247 - 1105CDL2 CB10 3684 7.581 5.616 15.886 -0.3054 0.1681 -0.3899 - 1105CDL2 H10D 3685 7.613 5.628 15.990 0.9777 -1.2058 -0.6202 - 1105CDL2 CB11 3686 7.455 5.538 15.863 0.1601 -0.5245 -0.5679 - 1105CDL2 H11D 3687 7.381 5.583 15.933 -0.7713 -2.1460 -0.4987 - 1105CDL2 H11E 3688 7.412 5.541 15.760 -1.0250 2.3673 0.0094 - 1105CDL2 CB12 3689 7.466 5.387 15.884 -0.0722 -0.5259 -0.4541 - 1105CDL2 H12D 3690 7.494 5.340 15.788 -3.0676 -0.6346 -1.2960 - 1105CDL2 H12E 3691 7.541 5.362 15.962 0.6762 0.0239 -1.0066 - 1105CDL2 CB13 3692 7.332 5.323 15.922 0.3214 -0.6493 0.7706 - 1105CDL2 H13D 3693 7.260 5.359 15.845 0.4614 1.0894 1.4660 - 1105CDL2 H13E 3694 7.297 5.352 16.023 -0.9002 -0.4788 0.3009 - 1105CDL2 CB14 3695 7.342 5.170 15.919 -0.1573 -0.6639 -0.3199 - 1105CDL2 H14D 3696 7.287 5.124 15.835 -2.0248 0.6713 0.1762 - 1105CDL2 H14E 3697 7.449 5.139 15.923 -0.6681 -2.2628 1.1000 - 1105CDL2 CB15 3698 7.261 5.115 16.036 -0.3535 -0.3640 -0.3186 - 1105CDL2 H15D 3699 7.156 5.152 16.030 -0.1306 0.3613 0.2257 - 1105CDL2 H15E 3700 7.299 5.162 16.129 0.3759 0.8879 -1.2469 - 1105CDL2 CB16 3701 7.268 4.964 16.057 0.4980 -0.3268 -0.3291 - 1105CDL2 H16D 3702 7.374 4.936 16.079 1.4824 3.0169 -0.8646 - 1105CDL2 H16E 3703 7.247 4.918 15.959 -0.8309 -1.6296 0.5569 - 1105CDL2 CB17 3704 7.183 4.906 16.171 0.1316 0.0468 -0.4130 - 1105CDL2 H17D 3705 7.075 4.919 16.148 0.0777 0.0975 -0.1469 - 1105CDL2 H17E 3706 7.206 4.961 16.264 -0.9201 1.7346 -1.1434 - 1105CDL2 CB18 3707 7.201 4.757 16.199 -0.1838 0.0972 0.0573 - 1105CDL2 H18D 3708 7.111 4.703 16.162 -1.5890 1.7458 1.0849 - 1105CDL2 H18E 3709 7.292 4.710 16.154 -0.8686 0.2759 -1.5381 - 1105CDL2 H18F 3710 7.216 4.747 16.308 0.4044 0.0334 -0.0286 - 1105CDL2 CC3 3711 8.063 6.766 15.184 -0.0480 0.1717 -0.2057 - 1105CDL2 H3R 3712 8.028 6.729 15.283 -0.3591 0.4440 -0.2171 - 1105CDL2 H3S 3713 8.029 6.686 15.115 0.6795 -1.1759 0.9769 - 1105CDL2 CC4 3714 7.983 6.892 15.152 -0.1702 0.2250 0.3140 - 1105CDL2 H4R 3715 7.966 6.884 15.043 -1.1676 -0.4965 0.5241 - 1105CDL2 H4S 3716 8.042 6.986 15.164 -0.1965 0.1320 1.1543 - 1105CDL2 CC5 3717 7.852 6.902 15.231 -0.1561 0.3584 0.3195 - 1105CDL2 H5R 3718 7.786 6.813 15.231 0.8141 -0.3835 -2.0070 - 1105CDL2 H5S 3719 7.795 6.986 15.187 1.1670 1.5086 0.7963 - 1105CDL2 CC6 3720 7.860 6.941 15.379 0.4082 0.3896 0.2952 - 1105CDL2 H6R 3721 7.930 7.027 15.391 1.2778 -0.3254 0.3370 - 1105CDL2 H6S 3722 7.902 6.853 15.432 -3.9096 -1.9182 -0.0961 - 1105CDL2 CC7 3723 7.715 6.966 15.422 0.1033 -0.2661 -0.3745 - 1105CDL2 H7R 3724 7.677 7.063 15.384 0.6652 0.6337 1.3846 - 1105CDL2 H7S 3725 7.652 6.884 15.382 -1.5295 0.4047 0.8428 - 1105CDL2 CC8 3726 7.693 6.957 15.573 -0.8733 -0.3719 -0.5132 - 1105CDL2 H8R 3727 7.584 6.967 15.589 -0.7597 -0.0908 0.0680 - 1105CDL2 H8S 3728 7.720 6.852 15.600 0.8380 0.1932 0.0188 - 1105CDL2 CC9 3729 7.773 7.057 15.652 -0.8264 -0.2939 -0.6639 - 1105CDL2 H9R 3730 7.882 7.042 15.650 -0.6596 0.8665 -0.5115 - 1105CDL2 CC10 3731 7.717 7.153 15.726 0.0891 -0.4486 0.2242 - 1105CDL2 H10R 3732 7.783 7.209 15.794 -0.3964 0.4608 -0.0369 - 1105CDL2 CC11 3733 7.570 7.184 15.733 0.1299 -0.0944 -0.4767 - 1105CDL2 H11R 3734 7.518 7.118 15.805 -0.4424 0.2294 -0.5939 - 1105CDL2 H11S 3735 7.517 7.188 15.636 1.7998 0.0889 -1.3977 - 1105CDL2 CC12 3736 7.559 7.325 15.793 -0.4369 -0.1380 -0.4649 - 1105CDL2 H12R 3737 7.610 7.336 15.891 0.1532 -1.8875 -0.5586 - 1105CDL2 H12S 3738 7.598 7.396 15.717 -0.2125 0.1576 -0.0703 - 1105CDL2 CC13 3739 7.417 7.373 15.822 -0.2210 0.2915 -0.1223 - 1105CDL2 H13R 3740 7.360 7.380 15.727 -0.5635 -0.9213 -0.0168 - 1105CDL2 H13S 3741 7.367 7.288 15.874 0.8606 0.2497 0.8401 - 1105CDL2 CC14 3742 7.421 7.512 15.886 -0.6589 0.1491 0.2350 - 1105CDL2 H14R 3743 7.475 7.584 15.822 0.7366 -1.0724 0.0345 - 1105CDL2 H14S 3744 7.319 7.555 15.892 -0.5663 0.2467 1.1021 - 1105CDL2 CC15 3745 7.476 7.527 16.028 -0.4078 -0.1366 0.1739 - 1105CDL2 H15R 3746 7.430 7.454 16.097 -0.9970 -0.2512 -0.3481 - 1105CDL2 H15S 3747 7.586 7.513 16.033 -0.6023 -0.5450 3.5336 - 1105CDL2 CC16 3748 7.442 7.666 16.081 0.2201 0.1404 -0.1585 - 1105CDL2 H16R 3749 7.332 7.668 16.100 0.4680 -0.4541 1.3636 - 1105CDL2 H16S 3750 7.468 7.747 16.010 -1.2780 0.7943 0.0390 - 1105CDL2 CC17 3751 7.522 7.704 16.206 -0.2270 -0.3969 0.2945 - 1105CDL2 H17R 3752 7.628 7.712 16.177 -0.0649 1.8339 1.5040 - 1105CDL2 H17S 3753 7.509 7.632 16.290 3.2023 0.4806 1.5544 - 1105CDL2 CC18 3754 7.481 7.842 16.255 -0.1471 -0.0387 -0.6460 - 1105CDL2 H18R 3755 7.521 7.915 16.181 0.7941 -0.0688 -0.1722 - 1105CDL2 H18S 3756 7.528 7.862 16.354 0.5137 -2.4334 -0.4694 - 1105CDL2 H18T 3757 7.371 7.845 16.268 0.0005 -0.7021 0.8270 - 1105CDL2 CD3 3758 8.734 6.584 15.411 0.0418 -0.5759 0.0142 - 1105CDL2 H3X 3759 8.838 6.550 15.430 -0.3674 -2.6413 -1.3583 - 1105CDL2 H3Y 3760 8.738 6.695 15.404 0.0185 -0.5537 0.3442 - 1105CDL2 CD4 3761 8.646 6.569 15.535 -0.1196 -0.5425 -0.0890 - 1105CDL2 H4X 3762 8.646 6.459 15.547 0.0769 -0.4548 0.7105 - 1105CDL2 H4Y 3763 8.543 6.607 15.515 -0.5753 -2.4907 -1.4212 - 1105CDL2 CD5 3764 8.708 6.623 15.664 0.2156 -0.2071 -0.4011 - 1105CDL2 H5X 3765 8.716 6.733 15.648 0.5639 0.1710 2.3878 - 1105CDL2 H5Y 3766 8.812 6.582 15.670 -0.2828 -1.8391 -2.4780 - 1105CDL2 CD6 3767 8.627 6.592 15.789 0.4892 -0.0104 -0.1680 - 1105CDL2 H6X 3768 8.527 6.640 15.782 0.2536 -0.4940 -0.1788 - 1105CDL2 H6Y 3769 8.614 6.482 15.782 -0.0076 0.1466 -1.8297 - 1105CDL2 CD7 3770 8.705 6.633 15.914 -0.1690 -0.1323 0.2837 - 1105CDL2 H7X 3771 8.722 6.743 15.920 -0.4188 -0.1712 1.5971 - 1105CDL2 H7Y 3772 8.801 6.578 15.907 -0.5976 -0.5417 -2.6597 - 1105CDL2 CD8 3773 8.647 6.581 16.045 -0.5550 -0.2098 0.0792 - 1105CDL2 H8X 3774 8.616 6.477 16.020 1.1547 -0.6245 -0.2757 - 1105CDL2 H8Y 3775 8.719 6.569 16.128 1.5977 1.0723 -1.5839 - 1105CDL2 CD9 3776 8.536 6.671 16.090 0.4854 1.0085 0.1814 - 1105CDL2 H9X 3777 8.481 6.709 16.003 1.5209 3.2723 0.5083 - 1105CDL2 CD10 3778 8.510 6.708 16.217 0.2699 0.0964 0.4127 - 1105CDL2 H10X 3779 8.421 6.770 16.233 0.8080 0.9258 0.2622 - 1105CDL2 CD11 3780 8.580 6.667 16.344 0.1028 0.4206 0.5996 - 1105CDL2 H11X 3781 8.679 6.623 16.323 -0.4398 -0.7990 0.6429 - 1105CDL2 H11Y 3782 8.504 6.605 16.395 -0.4165 1.3723 0.9865 - 1105CDL2 CD12 3783 8.600 6.780 16.445 -0.3894 0.7864 0.3060 - 1105CDL2 H12X 3784 8.518 6.854 16.453 -0.6416 0.5818 -0.4766 - 1105CDL2 H12Y 3785 8.686 6.836 16.401 0.8451 -0.8068 0.6234 - 1105CDL2 CD13 3786 8.647 6.735 16.584 -0.1149 -0.8648 -0.3199 - 1105CDL2 H13X 3787 8.560 6.706 16.646 0.5026 3.1363 2.4703 - 1105CDL2 H13Y 3788 8.692 6.634 16.570 1.9527 0.2710 -2.0425 - 1105CDL2 CD14 3789 8.738 6.827 16.665 -0.1237 -0.8379 -0.3514 - 1105CDL2 H14X 3790 8.806 6.882 16.596 0.8965 -1.6956 -0.0187 - 1105CDL2 H14Y 3791 8.684 6.907 16.721 0.7362 1.0331 -2.1679 - 1105CDL2 CD15 3792 8.830 6.742 16.752 0.2665 -0.5047 -0.4435 - 1105CDL2 H15X 3793 8.759 6.668 16.795 0.0550 0.1649 0.3748 - 1105CDL2 H15Y 3794 8.900 6.678 16.694 -2.1401 -3.6939 0.1164 - 1105CDL2 CD16 3795 8.895 6.814 16.870 -0.0610 -0.4865 -0.2564 - 1105CDL2 H16X 3796 8.942 6.906 16.829 -1.6072 0.4890 0.1624 - 1105CDL2 H16Y 3797 8.835 6.863 16.950 -0.5351 -1.2323 -0.1599 - 1105CDL2 CD17 3798 9.002 6.736 16.947 -0.3048 0.2257 0.8166 - 1105CDL2 H17X 3799 8.953 6.656 17.005 -3.5396 0.9306 -0.9259 - 1105CDL2 H17Y 3800 9.072 6.699 16.869 -0.2244 -0.2819 1.1217 - 1105CDL2 CD18 3801 9.092 6.826 17.031 0.5184 -0.0762 0.2547 - 1105CDL2 H18X 3802 9.030 6.886 17.101 0.8466 1.2429 -0.5772 - 1105CDL2 H18Y 3803 9.132 6.910 16.971 0.9847 0.3000 1.0895 - 1105CDL2 H18Z 3804 9.168 6.769 17.088 0.2995 0.6271 1.2425 - 1106CDL2 C3 3805 11.136 11.978 14.599 -0.5685 -0.5882 0.1730 - 1106CDL2 HG31 3806 11.082 11.911 14.670 -0.2320 0.0632 1.0494 - 1106CDL2 HG32 3807 11.058 12.020 14.531 -0.7948 1.4117 1.6343 - 1106CDL2 P3 3808 11.215 12.231 14.625 0.1104 -0.1749 0.6429 - 1106CDL2 OP33 3809 11.340 12.259 14.550 -0.6440 0.6481 -0.3052 - 1106CDL2 OP34 3810 11.086 12.259 14.558 0.2756 -0.5626 0.1645 - 1106CDL2 OP31 3811 11.218 12.076 14.665 -0.2418 -0.4557 -0.4203 - 1106CDL2 OP32 3812 11.216 12.303 14.768 -0.0750 0.4279 0.3390 - 1106CDL2 C31 3813 11.129 12.256 14.871 -0.3311 -0.4449 -0.2798 - 1106CDL2 H31J 3814 11.045 12.196 14.829 -1.2113 0.7005 -0.1551 - 1106CDL2 H31K 3815 11.078 12.330 14.935 0.5985 0.9268 -1.1285 - 1106CDL2 C2 3816 11.227 11.902 14.502 0.0618 0.4212 -0.0193 - 1106CDL2 HG22 3817 11.306 11.976 14.476 -0.4831 1.6173 1.7150 - 1106CDL2 OG12 3818 11.295 11.791 14.561 0.3351 0.5074 -0.1803 - 1106CDL2 HO12 3819 11.244 11.711 14.547 1.8301 -0.1660 -1.8507 - 1106CDL2 C1 3820 11.156 11.857 14.373 0.5654 0.2832 -0.2582 - 1106CDL2 HG11 3821 11.115 11.945 14.319 -0.0075 0.5798 0.6632 - 1106CDL2 HG12 3822 11.237 11.812 14.312 0.0638 -0.9437 -0.0313 - 1106CDL2 P1 3823 10.904 11.788 14.401 0.1706 -0.1100 0.2849 - 1106CDL2 OP13 3824 10.881 11.933 14.384 -0.0030 -0.0222 1.2988 - 1106CDL2 OP14 3825 10.845 11.703 14.296 0.1306 0.2875 -0.0187 - 1106CDL2 OP11 3826 11.060 11.755 14.405 0.3265 0.6243 0.1157 - 1106CDL2 OP12 3827 10.847 11.745 14.544 -0.1222 0.4682 0.3513 - 1106CDL2 C11 3828 10.836 11.604 14.565 0.2336 0.4356 0.2989 - 1106CDL2 H11J 3829 10.761 11.559 14.496 -0.8540 -0.9720 2.3629 - 1106CDL2 H11K 3830 10.927 11.545 14.542 1.8654 3.9230 -2.2311 - 1106CDL2 C12 3831 10.811 11.576 14.714 -0.0171 -0.4808 0.0900 - 1106CDL2 H12J 3832 10.807 11.466 14.729 1.5507 -0.4341 0.9000 - 1106CDL2 O12 3833 10.700 11.654 14.761 0.0871 -0.1321 -0.2543 - 1106CDL2 CA1 3834 10.582 11.617 14.711 -0.0016 -0.5894 0.2950 - 1106CDL2 OA1 3835 10.556 11.536 14.624 -0.1921 -0.0340 -0.1738 - 1106CDL2 CA2 3836 10.481 11.718 14.764 0.3357 -0.0015 -0.1917 - 1106CDL2 H2A 3837 10.469 11.789 14.679 -1.5337 -1.4563 -1.1519 - 1106CDL2 H2B 3838 10.388 11.659 14.782 -0.5037 0.7598 -1.9527 - 1106CDL2 C13 3839 10.930 11.629 14.797 0.1939 -0.6026 -0.1409 - 1106CDL2 H13J 3840 11.022 11.581 14.757 1.6649 1.4712 0.7265 - 1106CDL2 H13K 3841 10.963 11.734 14.789 0.8127 -0.9660 -2.3810 - 1106CDL2 O13 3842 10.912 11.607 14.937 -0.1133 0.5499 -0.0027 - 1106CDL2 CB1 3843 10.947 11.487 14.982 -0.0241 0.5339 -0.1272 - 1106CDL2 OB1 3844 10.991 11.392 14.919 -0.6525 0.2171 -0.0928 - 1106CDL2 CB2 3845 10.898 11.471 15.126 0.2288 -0.8507 -0.1899 - 1106CDL2 H2D 3846 10.917 11.567 15.178 -0.9088 -0.8352 0.1949 - 1106CDL2 H2E 3847 10.788 11.457 15.123 0.1029 -0.3313 2.7766 - 1106CDL2 C32 3848 11.205 12.165 14.968 -0.0321 0.1040 -0.0010 - 1106CDL2 H32J 3849 11.239 12.078 14.908 -1.2350 -1.0318 0.9780 - 1106CDL2 O32 3850 11.120 12.135 15.079 0.2972 -0.0183 0.2336 - 1106CDL2 CC1 3851 11.048 12.025 15.057 0.2349 0.1733 -0.4920 - 1106CDL2 OC1 3852 11.064 11.945 14.966 0.2405 -0.2915 -0.0785 - 1106CDL2 CC2 3853 10.948 12.012 15.171 0.5411 -0.0861 -0.2412 - 1106CDL2 H2R 3854 10.992 12.050 15.266 -0.8726 -0.7601 0.6829 - 1106CDL2 H2S 3855 10.861 12.077 15.147 -0.2851 -0.8166 0.7453 - 1106CDL2 C33 3856 11.324 12.251 15.015 0.0857 0.0287 -0.1392 - 1106CDL2 H33J 3857 11.389 12.243 14.926 0.6708 1.3975 0.1670 - 1106CDL2 H33K 3858 11.279 12.351 15.033 -1.9488 -0.7385 -0.9023 - 1106CDL2 O33 3859 11.384 12.197 15.133 -0.0536 -0.4644 -0.2908 - 1106CDL2 CD1 3860 11.501 12.254 15.164 -0.2231 -0.1296 -0.2752 - 1106CDL2 OD1 3861 11.570 12.318 15.087 0.0259 -0.2189 -0.1225 - 1106CDL2 CD2 3862 11.534 12.207 15.305 -0.0760 -0.3716 -0.3948 - 1106CDL2 H2X 3863 11.540 12.096 15.307 0.2763 -0.3355 0.7291 - 1106CDL2 H2Y 3864 11.459 12.235 15.382 -1.7595 -2.4475 -1.2563 - 1106CDL2 CA3 3865 10.512 11.794 14.893 0.0593 -0.1551 -0.0303 - 1106CDL2 H3A 3866 10.444 11.881 14.891 -2.1368 -1.9022 -0.8390 - 1106CDL2 H3B 3867 10.614 11.837 14.904 -0.6880 1.4553 0.6161 - 1106CDL2 CA4 3868 10.483 11.718 15.022 0.0415 -0.2508 -0.0859 - 1106CDL2 H4A 3869 10.557 11.636 15.031 -1.4932 -1.5937 0.4774 - 1106CDL2 H4B 3870 10.379 11.680 15.011 -0.1458 -0.1318 1.2440 - 1106CDL2 CA5 3871 10.493 11.813 15.142 -0.9336 -0.3647 0.0967 - 1106CDL2 H5A 3872 10.438 11.907 15.122 1.6569 1.4008 1.2768 - 1106CDL2 H5B 3873 10.597 11.852 15.155 -1.3525 1.2195 -1.1905 - 1106CDL2 CA6 3874 10.446 11.755 15.275 0.0066 -0.7697 0.2528 - 1106CDL2 H6A 3875 10.343 11.775 15.239 -0.1919 -0.7245 0.8049 - 1106CDL2 H6B 3876 10.524 11.681 15.246 1.2239 -0.6304 3.0631 - 1106CDL2 CA7 3877 10.384 11.619 15.307 -0.4432 -0.8189 -0.7929 - 1106CDL2 H7A 3878 10.357 11.573 15.210 -0.0911 -2.3853 -0.1557 - 1106CDL2 H7B 3879 10.290 11.634 15.363 -1.1601 -0.2664 -2.1577 - 1106CDL2 CA8 3880 10.480 11.520 15.374 -0.2793 0.1899 0.4687 - 1106CDL2 H8A 3881 10.512 11.563 15.471 -1.4411 -0.6960 1.2574 - 1106CDL2 H8B 3882 10.579 11.503 15.325 -0.4260 -1.6439 0.8055 - 1106CDL2 CA9 3883 10.404 11.399 15.419 0.0841 -0.0497 0.4091 - 1106CDL2 H9A 3884 10.413 11.314 15.349 0.8227 1.1133 -0.9235 - 1106CDL2 CA10 3885 10.341 11.382 15.536 -0.5446 -0.1858 0.0561 - 1106CDL2 H10A 3886 10.289 11.286 15.544 -0.1431 -0.4424 -0.4279 - 1106CDL2 CA11 3887 10.318 11.483 15.645 0.0734 -0.0447 0.0625 - 1106CDL2 H11A 3888 10.322 11.437 15.746 0.1126 1.5979 0.8174 - 1106CDL2 H11B 3889 10.391 11.566 15.649 0.0464 -0.0019 -0.2575 - 1106CDL2 CA12 3890 10.183 11.553 15.631 -0.1559 -0.4356 0.2575 - 1106CDL2 H12A 3891 10.167 11.583 15.525 -0.6330 1.5911 0.8788 - 1106CDL2 H12B 3892 10.100 11.481 15.645 -0.2612 -0.7440 -1.8107 - 1106CDL2 CA13 3893 10.157 11.668 15.728 -0.6136 0.0241 -0.4177 - 1106CDL2 H13A 3894 10.251 11.728 15.734 -1.6656 1.6229 0.4710 - 1106CDL2 H13B 3895 10.088 11.746 15.690 -1.2548 0.4753 1.6668 - 1106CDL2 CA14 3896 10.093 11.618 15.858 0.2746 -0.4006 -0.1421 - 1106CDL2 H14A 3897 10.141 11.525 15.894 -0.5845 -0.3493 1.1318 - 1106CDL2 H14B 3898 9.988 11.590 15.836 -0.2004 0.3527 1.1510 - 1106CDL2 CA15 3899 10.090 11.711 15.980 -0.7644 -0.3197 -0.2374 - 1106CDL2 H15A 3900 10.192 11.752 15.996 -0.6094 0.5477 -3.3982 - 1106CDL2 H15B 3901 10.027 11.798 15.952 -0.4807 0.1350 0.5359 - 1106CDL2 CA16 3902 10.040 11.647 16.110 0.9333 -0.6042 0.3002 - 1106CDL2 H16A 3903 10.111 11.562 16.120 0.8696 -0.6800 0.0098 - 1106CDL2 H16B 3904 10.047 11.726 16.187 -0.1925 2.6943 -2.9382 - 1106CDL2 CA17 3905 9.896 11.595 16.110 0.6867 0.0596 0.1678 - 1106CDL2 H17A 3906 9.837 11.684 16.078 1.1186 0.6734 1.1078 - 1106CDL2 H17B 3907 9.888 11.520 16.028 0.4404 -0.2279 0.4661 - 1106CDL2 CA18 3908 9.835 11.553 16.243 -0.0446 -0.3572 -0.2921 - 1106CDL2 H18A 3909 9.859 11.623 16.326 -1.6369 -0.8431 0.5961 - 1106CDL2 H18B 3910 9.725 11.554 16.224 -0.1110 0.7733 0.1978 - 1106CDL2 H18C 3911 9.862 11.447 16.267 -0.7396 -0.1536 1.4358 - 1106CDL2 CB3 3912 10.978 11.365 15.203 0.2228 -0.4502 0.3624 - 1106CDL2 H3D 3913 10.949 11.269 15.156 0.6273 -1.2974 1.8705 - 1106CDL2 H3E 3914 11.086 11.383 15.186 0.0768 0.1074 -0.0514 - 1106CDL2 CB4 3915 10.956 11.367 15.354 0.5365 0.4570 0.4091 - 1106CDL2 H4D 3916 10.968 11.466 15.403 0.6542 1.2201 -1.1628 - 1106CDL2 H4E 3917 11.036 11.307 15.402 -0.8488 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-0.7138 1.7549 - 1106CDL2 CB16 3949 10.379 10.914 16.370 -0.0822 -0.1371 0.0451 - 1106CDL2 H16D 3950 10.464 10.932 16.439 1.4126 1.5285 -2.2241 - 1106CDL2 H16E 3951 10.404 10.812 16.334 -0.4822 -0.0658 -0.4070 - 1106CDL2 CB17 3952 10.251 10.887 16.450 0.0064 0.1299 0.2803 - 1106CDL2 H17D 3953 10.283 10.810 16.523 -0.6933 0.5268 1.0079 - 1106CDL2 H17E 3954 10.174 10.840 16.385 0.6834 -0.9799 0.2638 - 1106CDL2 CB18 3955 10.194 11.007 16.526 0.1132 0.1015 0.3898 - 1106CDL2 H18D 3956 10.105 10.986 16.590 0.1494 -0.2366 0.3408 - 1106CDL2 H18E 3957 10.170 11.090 16.456 1.9130 1.5466 1.4650 - 1106CDL2 H18F 3958 10.277 11.042 16.591 -0.8042 -1.4879 2.4400 - 1106CDL2 CC3 3959 10.921 11.862 15.189 0.1037 -0.0166 -0.3794 - 1106CDL2 H3R 3960 11.018 11.809 15.180 -0.3945 -1.0872 0.5000 - 1106CDL2 H3S 3961 10.846 11.820 15.119 -2.1823 -0.5628 2.3310 - 1106CDL2 CC4 3962 10.883 11.820 15.331 -0.2412 0.0401 -0.4535 - 1106CDL2 H4R 3963 10.831 11.722 15.324 -3.9528 1.9507 -0.2745 - 1106CDL2 H4S 3964 10.974 11.811 15.395 0.2693 1.2540 -1.0123 - 1106CDL2 CC5 3965 10.785 11.912 15.405 -0.4867 -0.3630 -0.2657 - 1106CDL2 H5R 3966 10.833 12.002 15.449 1.6839 -1.1611 -0.9652 - 1106CDL2 H5S 3967 10.706 11.948 15.337 -1.7311 -2.1458 0.2312 - 1106CDL2 CC6 3968 10.703 11.849 15.518 -0.0022 -0.3747 0.0766 - 1106CDL2 H6R 3969 10.625 11.923 15.547 -0.4392 -1.7849 2.5019 - 1106CDL2 H6S 3970 10.658 11.757 15.476 0.9064 -0.8481 0.1579 - 1106CDL2 CC7 3971 10.779 11.825 15.648 0.0116 0.5085 0.2412 - 1106CDL2 H7R 3972 10.858 11.750 15.624 -0.0447 -0.4039 2.8845 - 1106CDL2 H7S 3973 10.823 11.919 15.687 0.3297 -0.6381 2.6896 - 1106CDL2 CC8 3974 10.695 11.767 15.762 0.4598 0.6058 0.6320 - 1106CDL2 H8R 3975 10.778 11.736 15.830 -2.3382 -0.7535 3.4263 - 1106CDL2 H8S 3976 10.628 11.684 15.731 3.1341 0.1127 -3.8985 - 1106CDL2 CC9 3977 10.606 11.865 15.832 -0.1631 0.6669 -0.2579 - 1106CDL2 H9R 3978 10.520 11.892 15.769 -0.7817 -1.6454 -0.4054 - 1106CDL2 CC10 3979 10.613 11.904 15.960 0.8701 0.1368 -0.1502 - 1106CDL2 H10R 3980 10.530 11.962 16.003 -0.6846 -0.8350 -1.8380 - 1106CDL2 CC11 3981 10.713 11.871 16.067 0.1945 0.2099 0.5153 - 1106CDL2 H11R 3982 10.749 11.972 16.096 -3.1659 0.6027 3.3978 - 1106CDL2 H11S 3983 10.799 11.806 16.036 -0.8395 0.0326 -2.0205 - 1106CDL2 CC12 3984 10.647 11.815 16.193 0.1538 0.0845 0.4359 - 1106CDL2 H12R 3985 10.568 11.739 16.174 0.1358 -0.5495 3.0431 - 1106CDL2 H12S 3986 10.604 11.909 16.233 0.6205 2.1917 -3.9803 - 1106CDL2 CC13 3987 10.748 11.746 16.285 -0.0760 -0.4369 0.3220 - 1106CDL2 H13R 3988 10.845 11.801 16.281 0.2256 -0.7906 2.7510 - 1106CDL2 H13S 3989 10.767 11.651 16.230 -2.0600 -0.8933 0.4278 - 1106CDL2 CC14 3990 10.698 11.738 16.429 -0.2709 -0.9783 0.2277 - 1106CDL2 H14R 3991 10.684 11.837 16.477 -1.0059 0.5458 -3.1533 - 1106CDL2 H14S 3992 10.608 11.673 16.430 -0.1611 -1.1466 -1.6881 - 1106CDL2 CC15 3993 10.808 11.676 16.517 0.1967 0.3779 0.5876 - 1106CDL2 H15R 3994 10.852 11.596 16.454 0.8498 -0.3004 1.9286 - 1106CDL2 H15S 3995 10.763 11.647 16.614 0.6154 -1.2389 0.3148 - 1106CDL2 CC16 3996 10.915 11.780 16.550 0.3701 0.0410 1.1168 - 1106CDL2 H16R 3997 10.968 11.792 16.453 1.3202 -1.6714 1.4320 - 1106CDL2 H16S 3998 10.878 11.876 16.592 -0.2625 0.4426 -0.3695 - 1106CDL2 CC17 3999 11.018 11.734 16.653 0.6132 -0.8279 0.4829 - 1106CDL2 H17R 4000 10.966 11.692 16.741 -5.0648 4.2336 -0.4014 - 1106CDL2 H17S 4001 11.080 11.825 16.669 -2.8183 1.3409 1.5393 - 1106CDL2 CC18 4002 11.098 11.611 16.610 0.0512 -0.6075 -1.1874 - 1106CDL2 H18R 4003 11.042 11.515 16.615 -5.7407 2.8802 2.0852 - 1106CDL2 H18S 4004 11.202 11.609 16.649 -1.0695 1.7619 1.9994 - 1106CDL2 H18T 4005 11.106 11.615 16.500 1.1495 2.6265 -1.0070 - 1106CDL2 CD3 4006 11.668 12.267 15.348 -0.1658 -0.2058 -0.3414 - 1106CDL2 H3X 4007 11.746 12.251 15.271 -0.4572 -2.2665 -0.2068 - 1106CDL2 H3Y 4008 11.652 12.375 15.366 1.5926 -0.1405 0.8768 - 1106CDL2 CD4 4009 11.725 12.194 15.470 -0.3523 -0.2220 -0.2681 - 1106CDL2 H4X 4010 11.827 12.232 15.491 -0.5127 -1.0547 2.0051 - 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0.0133 0.0662 - 1106CDL2 H10X 4027 11.936 12.120 16.090 -0.8177 4.0826 -1.8659 - 1106CDL2 CD11 4028 12.082 12.114 15.923 -0.5216 0.0031 0.6918 - 1106CDL2 H11X 4029 12.069 12.072 15.821 -1.7300 -2.3550 1.8152 - 1106CDL2 H11Y 4030 12.104 12.222 15.908 0.8364 -0.4807 -0.8482 - 1106CDL2 CD12 4031 12.199 12.036 15.984 -0.0038 0.5163 0.3520 - 1106CDL2 H12X 4032 12.231 12.045 16.090 -0.7810 0.0630 0.6194 - 1106CDL2 H12Y 4033 12.174 11.928 15.978 -0.3915 0.5595 1.1692 - 1106CDL2 CD13 4034 12.319 12.044 15.890 -0.2428 0.0685 0.0038 - 1106CDL2 H13X 4035 12.352 12.150 15.888 2.4325 -0.7378 0.9615 - 1106CDL2 H13Y 4036 12.264 12.012 15.799 0.0846 0.4460 -0.3308 - 1106CDL2 CD14 4037 12.437 11.950 15.914 0.3473 0.7849 -0.1761 - 1106CDL2 H14X 4038 12.410 11.845 15.888 -0.8120 1.5519 -2.1235 - 1106CDL2 H14Y 4039 12.480 11.961 16.016 -1.7315 -1.0949 0.9045 - 1106CDL2 CD15 4040 12.557 11.983 15.825 0.4453 0.2955 -0.2163 - 1106CDL2 H15X 4041 12.629 11.900 15.842 -0.6302 -0.6000 -0.0403 - 1106CDL2 H15Y 4042 12.619 12.059 15.879 -0.1167 -0.3315 1.3301 - 1106CDL2 CD16 4043 12.542 12.019 15.678 0.2132 0.1097 -0.2360 - 1106CDL2 H16X 4044 12.478 11.942 15.629 -1.6166 0.8763 0.9360 - 1106CDL2 H16Y 4045 12.501 12.123 15.671 -3.4722 -1.3024 -0.0635 - 1106CDL2 CD17 4046 12.676 12.007 15.605 0.2585 -0.3039 -0.0834 - 1106CDL2 H17X 4047 12.732 11.915 15.631 -0.0230 -0.5264 -0.2607 - 1106CDL2 H17Y 4048 12.732 12.091 15.651 2.7491 -2.4969 0.8710 - 1106CDL2 CD18 4049 12.673 12.034 15.455 -0.2150 0.2964 0.0329 - 1106CDL2 H18X 4050 12.778 12.031 15.419 -0.8322 1.3882 -1.9065 - 1106CDL2 H18Y 4051 12.617 11.950 15.408 -1.4394 1.6886 -1.0105 - 1106CDL2 H18Z 4052 12.618 12.129 15.438 0.9769 1.1314 0.8391 - 1107CDL2 C3 4053 13.090 14.556 14.472 -0.5879 -0.5630 0.3181 - 1107CDL2 HG31 4054 13.092 14.616 14.378 -2.0929 -0.5134 0.3192 - 1107CDL2 HG32 4055 13.103 14.634 14.551 1.5779 -0.3998 -0.1772 - 1107CDL2 P3 4056 13.247 14.372 14.595 0.1933 -0.1183 0.0395 - 1107CDL2 OP33 4057 13.387 14.412 14.619 0.2998 -0.2569 -0.3749 - 1107CDL2 OP34 4058 13.202 14.234 14.561 -0.5695 0.0230 0.4599 - 1107CDL2 OP31 4059 13.200 14.464 14.473 -0.2257 -0.1379 0.1806 - 1107CDL2 OP32 4060 13.160 14.429 14.717 -0.3683 -0.1627 -0.3428 - 1107CDL2 C31 4061 13.124 14.348 14.829 0.1474 0.0265 -0.0410 - 1107CDL2 H31J 4062 13.201 14.269 14.842 -0.8272 -0.9132 -0.0099 - 1107CDL2 H31K 4063 13.021 14.309 14.822 0.2558 -0.4771 1.2507 - 1107CDL2 C2 4064 12.956 14.483 14.487 -0.6382 -0.5010 0.1778 - 1107CDL2 HG22 4065 12.953 14.446 14.591 -1.9801 0.4058 0.4654 - 1107CDL2 OG12 4066 12.940 14.369 14.403 -0.3071 -0.5110 0.1329 - 1107CDL2 HO12 4067 13.020 14.337 14.359 -0.5112 0.9919 -1.3511 - 1107CDL2 C1 4068 12.835 14.576 14.465 -0.2209 -0.0535 -0.2670 - 1107CDL2 HG11 4069 12.835 14.621 14.363 0.2277 -0.6051 -0.5024 - 1107CDL2 HG12 4070 12.737 14.524 14.467 0.4010 -1.2646 -1.6941 - 1107CDL2 P1 4071 12.753 14.806 14.563 0.2583 0.2009 -0.0912 - 1107CDL2 OP13 4072 12.828 14.933 14.553 -0.0343 0.3787 0.0641 - 1107CDL2 OP14 4073 12.652 14.781 14.457 -0.2040 0.2390 0.3413 - 1107CDL2 OP11 4074 12.844 14.674 14.569 -0.6761 -0.4381 0.1151 - 1107CDL2 OP12 4075 12.683 14.813 14.707 0.1733 0.0018 -0.1223 - 1107CDL2 C11 4076 12.677 14.693 14.785 0.2518 0.2090 0.2056 - 1107CDL2 H11J 4077 12.619 14.609 14.742 0.2128 -0.0341 0.7322 - 1107CDL2 H11K 4078 12.781 14.666 14.813 0.6278 1.6487 0.2163 - 1107CDL2 C12 4079 12.605 14.735 14.914 0.3240 -0.0472 0.3266 - 1107CDL2 H12J 4080 12.657 14.826 14.951 0.3688 -0.2800 0.8346 - 1107CDL2 O12 4081 12.624 14.623 15.002 -0.5668 -0.1515 0.3812 - 1107CDL2 CA1 4082 12.619 14.651 15.133 -0.9746 -0.1113 0.3595 - 1107CDL2 OA1 4083 12.600 14.763 15.178 -0.0009 0.3692 -0.4164 - 1107CDL2 CA2 4084 12.636 14.524 15.215 -0.0086 -0.2669 -0.0759 - 1107CDL2 H2A 4085 12.733 14.483 15.179 0.5269 -1.6226 2.8603 - 1107CDL2 H2B 4086 12.553 14.461 15.176 -0.7150 0.1389 0.7825 - 1107CDL2 C13 4087 12.461 14.783 14.894 0.5342 0.2985 -0.4174 - 1107CDL2 H13J 4088 12.408 14.691 14.860 -0.6841 1.2018 -1.0249 - 1107CDL2 H13K 4089 12.447 14.856 14.812 -1.2219 1.4312 0.8768 - 1107CDL2 O13 4090 12.404 14.832 15.016 0.2638 -0.2527 -0.3215 - 1107CDL2 CB1 4091 12.278 14.874 15.026 0.1146 -0.7083 -0.2472 - 1107CDL2 OB1 4092 12.181 14.833 14.963 -0.0241 -0.3567 -0.2763 - 1107CDL2 CB2 4093 12.271 14.975 15.139 -0.7815 -0.6067 -0.3950 - 1107CDL2 H2D 4094 12.231 15.069 15.094 -0.7359 -0.6338 -0.4891 - 1107CDL2 H2E 4095 12.375 15.000 15.169 -1.4546 -1.2456 2.5538 - 1107CDL2 C32 4096 13.119 14.442 14.951 0.4244 0.1744 -0.1369 - 1107CDL2 H32J 4097 13.219 14.487 14.937 0.9165 -0.9148 -0.1740 - 1107CDL2 O32 4098 13.134 14.368 15.073 -0.4232 0.2566 0.0084 - 1107CDL2 CC1 4099 13.040 14.282 15.112 -0.3550 0.2378 0.1403 - 1107CDL2 OC1 4100 12.940 14.253 15.048 0.0805 -0.3354 -0.2806 - 1107CDL2 CC2 4101 13.091 14.215 15.238 -0.7343 -0.3995 -0.0422 - 1107CDL2 H2R 4102 13.193 14.251 15.264 0.2346 -2.1558 -1.4027 - 1107CDL2 H2S 4103 13.091 14.106 15.213 1.2204 -0.3276 -0.3491 - 1107CDL2 C33 4104 13.000 14.538 14.947 0.0204 -0.3137 -0.1832 - 1107CDL2 H33J 4105 12.908 14.496 14.900 -0.3116 0.9189 -0.6470 - 1107CDL2 H33K 4106 13.025 14.620 14.876 0.3260 -1.2509 -1.1461 - 1107CDL2 O33 4107 12.963 14.592 15.074 0.5417 -0.2262 -0.0723 - 1107CDL2 CD1 4108 13.020 14.705 15.116 0.1900 0.0470 -0.3376 - 1107CDL2 OD1 4109 13.093 14.769 15.043 0.0960 -0.0029 -0.4720 - 1107CDL2 CD2 4110 12.982 14.736 15.260 0.0593 -0.1243 -0.3327 - 1107CDL2 H2X 4111 12.879 14.699 15.276 0.4664 -0.9051 0.4807 - 1107CDL2 H2Y 4112 12.973 14.844 15.286 -0.0634 -0.8726 2.8340 - 1107CDL2 CA3 4113 12.624 14.548 15.365 -0.4635 -0.6839 -0.0469 - 1107CDL2 H3A 4114 12.549 14.628 15.381 1.6519 1.4389 -0.6814 - 1107CDL2 H3B 4115 12.716 14.603 15.394 -1.4407 0.6864 0.5011 - 1107CDL2 CA4 4116 12.615 14.423 15.453 0.4661 -0.5717 0.2202 - 1107CDL2 H4A 4117 12.698 14.350 15.442 -1.8603 -3.3628 1.0383 - 1107CDL2 H4B 4118 12.523 14.378 15.409 -0.4602 -0.2379 1.7862 - 1107CDL2 CA5 4119 12.590 14.454 15.600 -0.0418 0.1560 -0.0178 - 1107CDL2 H5A 4120 12.506 14.527 15.593 -1.9871 -2.1218 -0.5017 - 1107CDL2 H5B 4121 12.551 14.368 15.660 -2.2644 0.4563 -1.0227 - 1107CDL2 CA6 4122 12.713 14.506 15.674 -0.0895 0.2623 -0.0160 - 1107CDL2 H6A 4123 12.782 14.421 15.656 1.7606 2.0786 -1.6529 - 1107CDL2 H6B 4124 12.750 14.590 15.611 -0.1280 -1.0082 -1.7450 - 1107CDL2 CA7 4125 12.689 14.519 15.825 -0.4315 -0.1780 -0.0362 - 1107CDL2 H7A 4126 12.783 14.527 15.884 0.5191 0.8033 -1.6673 - 1107CDL2 H7B 4127 12.658 14.417 15.855 -0.3874 0.5133 2.3880 - 1107CDL2 CA8 4128 12.581 14.610 15.885 0.1470 0.0239 0.7158 - 1107CDL2 H8A 4129 12.592 14.604 15.995 1.5686 1.8054 0.6651 - 1107CDL2 H8B 4130 12.488 14.563 15.845 0.4942 0.2476 -0.3682 - 1107CDL2 CA9 4131 12.586 14.753 15.841 -0.3261 -0.0255 0.4899 - 1107CDL2 H9A 4132 12.517 14.768 15.757 -1.3130 2.2198 1.6854 - 1107CDL2 CA10 4133 12.647 14.863 15.889 -0.5793 0.3087 0.0418 - 1107CDL2 H10A 4134 12.621 14.958 15.840 -1.3672 0.7460 1.2994 - 1107CDL2 CA11 4135 12.739 14.865 16.008 -0.3302 -0.0538 -0.1299 - 1107CDL2 H11A 4136 12.783 14.967 16.010 -1.9257 0.6317 0.1149 - 1107CDL2 H11B 4137 12.821 14.790 16.009 -0.6435 -0.4051 -0.7819 - 1107CDL2 CA12 4138 12.668 14.854 16.143 0.3028 0.0759 0.2007 - 1107CDL2 H12A 4139 12.615 14.757 16.156 -0.6105 0.6948 1.1646 - 1107CDL2 H12B 4140 12.599 14.941 16.146 1.9163 1.3374 1.9244 - 1107CDL2 CA13 4141 12.760 14.863 16.266 0.5143 0.6693 0.0046 - 1107CDL2 H13A 4142 12.822 14.955 16.271 -0.3374 1.1548 1.8426 - 1107CDL2 H13B 4143 12.829 14.777 16.259 -1.9524 -1.5053 2.4089 - 1107CDL2 CA14 4144 12.701 14.857 16.407 -0.0410 -0.6233 -0.2791 - 1107CDL2 H14A 4145 12.624 14.776 16.406 -1.7882 1.0190 1.1302 - 1107CDL2 H14B 4146 12.632 14.942 16.426 0.2306 -0.4395 -0.1108 - 1107CDL2 CA15 4147 12.797 14.821 16.520 -0.1971 0.3486 0.1507 - 1107CDL2 H15A 4148 12.860 14.730 16.507 -2.1984 -0.8804 -1.0422 - 1107CDL2 H15B 4149 12.864 14.909 16.527 0.8514 -0.4480 0.2701 - 1107CDL2 CA16 4150 12.731 14.813 16.658 -0.4201 -0.0570 0.0413 - 1107CDL2 H16A 4151 12.733 14.911 16.711 0.0853 1.3689 -2.5817 - 1107CDL2 H16B 4152 12.625 14.784 16.650 -0.8509 0.8876 2.2320 - 1107CDL2 CA17 4153 12.791 14.708 16.752 -0.6812 0.2036 0.4942 - 1107CDL2 H17A 4154 12.892 14.741 16.783 -0.4104 1.5670 -1.8540 - 1107CDL2 H17B 4155 12.794 14.616 16.691 0.2024 -0.1387 1.0415 - 1107CDL2 CA18 4156 12.699 14.681 16.871 -0.3954 0.2064 0.7009 - 1107CDL2 H18A 4157 12.608 14.627 16.837 0.1343 -0.4264 0.2988 - 1107CDL2 H18B 4158 12.652 14.772 16.915 -1.5175 -0.6316 1.2918 - 1107CDL2 H18C 4159 12.744 14.617 16.950 1.7299 2.0260 0.9658 - 1107CDL2 CB3 4160 12.174 14.928 15.248 0.1010 -0.2878 0.5098 - 1107CDL2 H3D 4161 12.075 14.910 15.203 -0.1278 3.2015 -0.3956 - 1107CDL2 H3E 4162 12.209 14.833 15.294 0.4599 0.4649 1.8062 - 1107CDL2 CB4 4163 12.155 15.035 15.357 -0.1725 0.5938 -0.3794 - 1107CDL2 H4D 4164 12.252 15.073 15.396 -0.3329 1.3282 -0.6992 - 1107CDL2 H4E 4165 12.100 15.126 15.324 -0.6781 1.2613 2.2822 - 1107CDL2 CB5 4166 12.074 14.991 15.479 0.4188 0.3511 -0.0707 - 1107CDL2 H5D 4167 12.012 14.911 15.433 0.6741 0.2109 -0.1824 - 1107CDL2 H5E 4168 11.997 15.067 15.508 -1.2024 -1.1508 -0.4217 - 1107CDL2 CB6 4169 12.160 14.944 15.596 0.2687 0.2461 -0.0138 - 1107CDL2 H6D 4170 12.224 15.027 15.632 -0.6429 0.9932 -0.1034 - 1107CDL2 H6E 4171 12.240 14.872 15.568 -0.4239 0.1937 -1.8587 - 1107CDL2 CB7 4172 12.085 14.874 15.709 0.2639 0.4776 0.1294 - 1107CDL2 H7D 4173 12.039 14.955 15.769 1.0748 2.0036 -1.3351 - 1107CDL2 H7E 4174 11.998 14.810 15.682 -0.1491 0.6592 0.9889 - 1107CDL2 CB8 4175 12.181 14.795 15.798 0.2890 0.3009 -0.0469 - 1107CDL2 H8D 4176 12.239 14.876 15.848 0.3201 0.4309 -0.2834 - 1107CDL2 H8E 4177 12.255 14.736 15.740 -0.4431 0.3305 -0.9850 - 1107CDL2 CB9 4178 12.102 14.706 15.890 0.1442 0.8048 0.3299 - 1107CDL2 H9D 4179 12.046 14.630 15.833 -0.9645 -1.2572 4.1689 - 1107CDL2 CB10 4180 12.104 14.694 16.023 -0.3600 -0.4222 0.2234 - 1107CDL2 H10D 4181 12.047 14.611 16.068 0.8546 -2.0579 -1.2327 - 1107CDL2 CB11 4182 12.191 14.775 16.115 -0.5194 0.0611 -0.0583 - 1107CDL2 H11D 4183 12.299 14.755 16.099 -0.0750 0.9726 1.7038 - 1107CDL2 H11E 4184 12.163 14.733 16.214 -1.7841 0.3461 -0.3021 - 1107CDL2 CB12 4185 12.166 14.926 16.117 -0.3880 0.0716 0.4579 - 1107CDL2 H12D 4186 12.200 14.958 16.016 1.7950 -0.4026 1.0468 - 1107CDL2 H12E 4187 12.056 14.941 16.129 -0.3260 0.7533 0.2244 - 1107CDL2 CB13 4188 12.241 15.016 16.215 -0.3583 -0.1488 0.6411 - 1107CDL2 H13D 4189 12.348 15.013 16.186 -0.3533 0.5726 0.5923 - 1107CDL2 H13E 4190 12.244 14.984 16.322 -1.3667 -2.3687 0.0073 - 1107CDL2 CB14 4191 12.187 15.159 16.222 0.3751 0.1616 -0.1861 - 1107CDL2 H14D 4192 12.263 15.239 16.223 -0.2569 0.7511 0.2898 - 1107CDL2 H14E 4193 12.133 15.168 16.124 0.9532 -0.0881 -0.5313 - 1107CDL2 CB15 4194 12.075 15.172 16.326 0.0665 -0.0917 -0.4892 - 1107CDL2 H15D 4195 12.009 15.083 16.332 -1.5805 1.2331 0.9360 - 1107CDL2 H15E 4196 12.006 15.256 16.305 0.1635 -0.2292 -1.3788 - 1107CDL2 CB16 4197 12.136 15.183 16.466 -0.1943 0.1823 -0.3925 - 1107CDL2 H16D 4198 12.193 15.093 16.497 0.1753 0.0277 -1.5206 - 1107CDL2 H16E 4199 12.050 15.185 16.536 1.0033 0.0525 1.0931 - 1107CDL2 CB17 4200 12.217 15.311 16.486 0.2985 -0.1655 -0.1673 - 1107CDL2 H17D 4201 12.309 15.299 16.426 -0.9602 0.9440 -2.3277 - 1107CDL2 H17E 4202 12.164 15.396 16.439 1.5452 -0.2959 -1.8052 - 1107CDL2 CB18 4203 12.258 15.339 16.631 0.3939 -0.3086 -0.1618 - 1107CDL2 H18D 4204 12.162 15.335 16.686 0.8307 -0.9136 0.5616 - 1107CDL2 H18E 4205 12.292 15.444 16.641 0.6003 -0.3568 -0.3715 - 1107CDL2 H18F 4206 12.329 15.257 16.656 0.9880 0.1191 -0.4465 - 1107CDL2 CC3 4207 13.005 14.245 15.361 0.0338 -0.2168 0.4588 - 1107CDL2 H3R 4208 12.899 14.232 15.330 -0.5968 -0.0805 2.5297 - 1107CDL2 H3S 4209 13.019 14.347 15.403 1.6392 -0.6576 1.0001 - 1107CDL2 CC4 4210 13.029 14.155 15.482 -0.5027 0.0218 0.7400 - 1107CDL2 H4R 4211 12.958 14.070 15.485 1.6701 -1.8383 -0.3684 - 1107CDL2 H4S 4212 13.130 14.110 15.475 -0.7277 -0.4944 0.7732 - 1107CDL2 CC5 4213 13.029 14.225 15.619 0.0658 0.8457 0.3203 - 1107CDL2 H5R 4214 12.936 14.285 15.625 1.2405 2.5156 1.9347 - 1107CDL2 H5S 4215 13.120 14.289 15.624 0.9278 -0.1251 -2.1759 - 1107CDL2 CC6 4216 13.024 14.135 15.742 -0.6162 0.1123 -0.2415 - 1107CDL2 H6R 4217 12.918 14.103 15.750 -0.6526 0.4237 0.5955 - 1107CDL2 H6S 4218 13.082 14.045 15.711 1.0867 1.2039 -0.2518 - 1107CDL2 CC7 4219 13.076 14.205 15.868 -0.0483 -0.1860 -0.3044 - 1107CDL2 H7R 4220 13.184 14.231 15.857 -0.3558 1.2023 -0.1369 - 1107CDL2 H7S 4221 13.025 14.304 15.864 0.5386 0.0985 -0.6956 - 1107CDL2 CC8 4222 13.045 14.124 15.994 0.2864 0.4778 0.2104 - 1107CDL2 H8R 4223 13.099 14.028 16.008 1.2969 1.1049 0.7027 - 1107CDL2 H8S 4224 12.938 14.093 15.990 0.3104 0.5335 -0.7003 - 1107CDL2 CC9 4225 13.083 14.194 16.121 0.2617 -0.0842 0.5277 - 1107CDL2 H9R 4226 13.182 14.171 16.161 0.8556 1.2612 -0.1832 - 1107CDL2 CC10 4227 13.007 14.279 16.192 0.1001 -0.1630 0.4577 - 1107CDL2 H10R 4228 13.057 14.323 16.280 0.6242 -0.6694 0.4033 - 1107CDL2 CC11 4229 12.875 14.340 16.154 0.0028 -0.6377 0.0142 - 1107CDL2 H11R 4230 12.893 14.442 16.115 -1.3925 -0.2625 0.3687 - 1107CDL2 H11S 4231 12.814 14.279 16.083 1.2289 -1.6291 -0.1836 - 1107CDL2 CC12 4232 12.787 14.356 16.278 -0.3400 -0.4481 -0.2383 - 1107CDL2 H12R 4233 12.838 14.426 16.348 -1.3434 0.6861 -0.6696 - 1107CDL2 H12S 4234 12.750 14.265 16.329 -3.1058 0.6501 -0.2647 - 1107CDL2 CC13 4235 12.658 14.428 16.241 0.2635 0.5803 -0.3714 - 1107CDL2 H13R 4236 12.600 14.361 16.174 1.8562 0.8770 -2.0400 - 1107CDL2 H13S 4237 12.671 14.527 16.191 1.2519 1.6526 2.0138 - 1107CDL2 CC14 4238 12.579 14.450 16.370 0.1215 0.6720 -0.4659 - 1107CDL2 H14R 4239 12.556 14.352 16.418 -0.3773 1.5671 1.1536 - 1107CDL2 H14S 4240 12.638 14.512 16.441 -0.5680 0.9301 -0.1205 - 1107CDL2 CC15 4241 12.443 14.518 16.352 -0.3281 -0.0875 -0.0543 - 1107CDL2 H15R 4242 12.451 14.607 16.286 0.4114 -0.9726 -1.1660 - 1107CDL2 H15S 4243 12.376 14.447 16.299 -0.3027 -1.0833 1.2513 - 1107CDL2 CC16 4244 12.394 14.546 16.494 0.0986 0.5591 -0.0475 - 1107CDL2 H16R 4245 12.467 14.615 16.540 0.3210 -0.8113 1.6422 - 1107CDL2 H16S 4246 12.396 14.453 16.554 -0.7076 -1.3559 -2.9626 - 1107CDL2 CC17 4247 12.253 14.606 16.493 -0.1690 -0.0665 0.7778 - 1107CDL2 H17R 4248 12.209 14.590 16.594 0.4465 -0.1844 1.0232 - 1107CDL2 H17S 4249 12.181 14.556 16.424 -1.1973 -0.2506 1.9645 - 1107CDL2 CC18 4250 12.257 14.758 16.484 -0.4374 -0.0825 0.4313 - 1107CDL2 H18R 4251 12.340 14.786 16.415 -1.1867 -1.9592 -1.2692 - 1107CDL2 H18S 4252 12.282 14.803 16.582 1.0116 1.3483 -0.5765 - 1107CDL2 H18T 4253 12.165 14.815 16.458 -1.1824 -0.9659 1.1481 - 1107CDL2 CD3 4254 13.073 14.653 15.351 0.0885 -0.1171 -0.3383 - 1107CDL2 H3X 4255 13.092 14.549 15.318 2.1373 0.0691 0.2435 - 1107CDL2 H3Y 4256 13.175 14.697 15.359 1.1604 -2.4599 -1.2748 - 1107CDL2 CD4 4257 13.026 14.643 15.496 0.3328 0.8872 -0.1956 - 1107CDL2 H4X 4258 12.966 14.552 15.518 -0.3462 1.0065 -1.6162 - 1107CDL2 H4Y 4259 12.965 14.734 15.520 -3.2631 -1.9087 1.3993 - 1107CDL2 CD5 4260 13.149 14.644 15.586 -0.1997 0.1942 0.5608 - 1107CDL2 H5X 4261 13.191 14.747 15.585 -0.1179 0.1506 0.4165 - 1107CDL2 H5Y 4262 13.224 14.573 15.546 -1.2882 -0.3664 -0.4806 - 1107CDL2 CD6 4263 13.104 14.601 15.726 -0.4087 0.1421 0.4755 - 1107CDL2 H6X 4264 13.073 14.494 15.718 3.9608 -1.1323 0.2234 - 1107CDL2 H6Y 4265 13.011 14.657 15.748 -0.3787 -0.1943 1.4624 - 1107CDL2 CD7 4266 13.213 14.592 15.833 0.2909 0.2155 -0.2160 - 1107CDL2 H7X 4267 13.280 14.507 15.809 -0.0037 -0.3957 1.0903 - 1107CDL2 H7Y 4268 13.264 14.691 15.831 0.8192 -0.0629 -0.8254 - 1107CDL2 CD8 4269 13.156 14.569 15.973 -0.0825 0.3740 -0.3410 - 1107CDL2 H8X 4270 13.087 14.482 15.962 -1.2323 0.9604 2.1450 - 1107CDL2 H8Y 4271 13.237 14.533 16.040 -1.3438 0.3704 1.1876 - 1107CDL2 CD9 4272 13.076 14.684 16.028 0.3519 0.4251 0.1846 - 1107CDL2 H9X 4273 13.007 14.722 15.952 -0.3766 0.6298 0.9501 - 1107CDL2 CD10 4274 13.091 14.749 16.145 0.1769 -0.1957 0.5411 - 1107CDL2 H10X 4275 13.030 14.839 16.161 1.7676 0.7985 1.0746 - 1107CDL2 CD11 4276 13.188 14.715 16.254 0.6968 -0.4597 0.0040 - 1107CDL2 H11X 4277 13.228 14.814 16.286 2.3190 -1.4557 1.0763 - 1107CDL2 H11Y 4278 13.276 14.660 16.216 0.3542 -1.7737 1.1069 - 1107CDL2 CD12 4279 13.118 14.641 16.369 -0.1876 0.5451 0.1214 - 1107CDL2 H12X 4280 13.085 14.545 16.324 0.7699 0.8537 -1.2787 - 1107CDL2 H12Y 4281 13.032 14.701 16.407 -0.0504 0.8352 -0.0477 - 1107CDL2 CD13 4282 13.219 14.611 16.479 -0.1122 -0.3316 -0.1866 - 1107CDL2 H13X 4283 13.298 14.689 16.487 0.6375 -1.1225 0.1462 - 1107CDL2 H13Y 4284 13.279 14.525 16.441 -0.1285 0.1693 -1.3426 - 1107CDL2 CD14 4285 13.157 14.587 16.617 0.4031 0.7032 0.2180 - 1107CDL2 H14X 4286 13.121 14.688 16.645 -0.3825 0.3365 0.5311 - 1107CDL2 H14Y 4287 13.078 14.512 16.599 -1.8736 3.4560 -1.3162 - 1107CDL2 CD15 4288 13.261 14.540 16.719 0.0852 0.4101 0.4130 - 1107CDL2 H15X 4289 13.356 14.595 16.703 -0.4217 1.0372 -0.4413 - 1107CDL2 H15Y 4290 13.291 14.437 16.690 1.0051 0.1028 2.4365 - 1107CDL2 CD16 4291 13.206 14.533 16.861 0.2234 0.2210 0.4406 - 1107CDL2 H16X 4292 13.121 14.463 16.854 -0.4225 0.8450 1.9305 - 1107CDL2 H16Y 4293 13.180 14.627 16.915 1.4265 -0.1976 1.7833 - 1107CDL2 CD17 4294 13.309 14.469 16.954 0.2771 0.0120 0.2433 - 1107CDL2 H17X 4295 13.391 14.541 16.974 0.5352 -0.5438 1.1952 - 1107CDL2 H17Y 4296 13.354 14.386 16.895 1.3948 1.3423 -0.7506 - 1107CDL2 CD18 4297 13.267 14.409 17.089 -0.4151 -0.2311 -0.0736 - 1107CDL2 H18X 4298 13.201 14.486 17.136 0.2284 -0.5851 1.3873 - 1107CDL2 H18Y 4299 13.343 14.366 17.157 0.9340 1.5518 -0.4402 - 1107CDL2 H18Z 4300 13.205 14.318 17.075 -0.5473 -0.1057 -0.3256 - 1108CDL2 C3 4301 5.800 8.032 13.453 -0.2669 -0.1217 -0.0796 - 1108CDL2 HG31 4302 5.791 8.061 13.560 -2.4507 1.6563 -0.7138 - 1108CDL2 HG32 4303 5.693 8.022 13.424 -0.5792 0.6980 0.7583 - 1108CDL2 P3 4304 5.808 7.778 13.384 0.2067 0.1293 0.0481 - 1108CDL2 OP33 4305 5.755 7.812 13.250 -0.8212 -0.6451 0.2643 - 1108CDL2 OP34 4306 5.900 7.662 13.389 -0.6888 -0.5852 -0.1475 - 1108CDL2 OP31 4307 5.874 7.910 13.444 0.0237 0.0167 0.4972 - 1108CDL2 OP32 4308 5.680 7.752 13.476 -0.1102 -0.2300 -0.4820 - 1108CDL2 C31 4309 5.712 7.671 13.590 -0.2848 0.4881 0.0835 - 1108CDL2 H31J 4310 5.753 7.574 13.556 -0.2278 0.8632 -0.9403 - 1108CDL2 H31K 4311 5.791 7.720 13.651 -1.7159 0.8090 1.6607 - 1108CDL2 C2 4312 5.867 8.142 13.368 -0.2669 0.0410 0.1362 - 1108CDL2 HG22 4313 5.855 8.114 13.261 -1.4741 -1.6558 0.7024 - 1108CDL2 OG12 4314 6.006 8.155 13.392 -0.3014 0.6950 -0.0494 - 1108CDL2 HO12 4315 6.028 8.222 13.327 -0.2392 0.9614 0.2490 - 1108CDL2 C1 4316 5.789 8.274 13.374 0.0754 0.2298 0.4584 - 1108CDL2 HG11 4317 5.841 8.353 13.316 -0.6648 0.2400 -0.1856 - 1108CDL2 HG12 4318 5.784 8.304 13.481 -0.2749 3.0096 -0.3370 - 1108CDL2 P1 4319 5.553 8.370 13.301 0.2286 0.2893 0.0207 - 1108CDL2 OP13 4320 5.622 8.501 13.290 0.2630 0.2482 -0.2913 - 1108CDL2 OP14 4321 5.457 8.347 13.191 -0.5293 0.3493 0.6705 - 1108CDL2 OP11 4322 5.658 8.252 13.320 0.2526 0.3073 -0.0043 - 1108CDL2 OP12 4323 5.472 8.372 13.439 0.1313 0.1885 -0.0368 - 1108CDL2 C11 4324 5.330 8.380 13.442 0.0950 -0.2377 -0.6435 - 1108CDL2 H11J 4325 5.303 8.487 13.427 4.4946 1.3828 2.7944 - 1108CDL2 H11K 4326 5.270 8.320 13.370 -0.5268 2.2400 -2.2100 - 1108CDL2 C12 4327 5.275 8.337 13.579 0.5626 0.1927 -0.3194 - 1108CDL2 H12J 4328 5.295 8.419 13.652 1.8583 0.7284 -1.2585 - 1108CDL2 O12 4329 5.342 8.224 13.635 0.1900 0.1011 -0.0608 - 1108CDL2 CA1 4330 5.352 8.107 13.570 0.1439 0.3376 -0.4947 - 1108CDL2 OA1 4331 5.291 8.065 13.473 0.3998 -0.8656 -0.1245 - 1108CDL2 CA2 4332 5.446 8.016 13.647 0.1534 0.3110 -0.5213 - 1108CDL2 H2A 4333 5.411 7.910 13.645 -1.2260 0.8600 -4.8992 - 1108CDL2 H2B 4334 5.544 8.023 13.596 -0.6016 1.1516 -1.8592 - 1108CDL2 C13 4335 5.123 8.314 13.582 0.6586 -0.4252 -0.1763 - 1108CDL2 H13J 4336 5.077 8.387 13.511 2.0618 1.3163 0.6834 - 1108CDL2 H13K 4337 5.103 8.216 13.533 0.6296 -0.0655 -0.9052 - 1108CDL2 O13 4338 5.072 8.320 13.715 -0.2464 -0.0029 -0.5394 - 1108CDL2 CB1 4339 4.940 8.306 13.724 -0.2063 0.1174 0.1991 - 1108CDL2 OB1 4340 4.871 8.279 13.626 -0.0732 0.2086 0.0827 - 1108CDL2 CB2 4341 4.886 8.326 13.865 -0.6189 -0.4541 0.1352 - 1108CDL2 H2D 4342 4.954 8.261 13.925 -0.0115 2.9234 3.1039 - 1108CDL2 H2E 4343 4.894 8.432 13.895 0.5120 -0.5203 0.0867 - 1108CDL2 C32 4344 5.598 7.655 13.691 -0.2157 -0.2124 0.0387 - 1108CDL2 H32J 4345 5.551 7.755 13.701 -1.8356 -0.8011 -1.6884 - 1108CDL2 O32 4346 5.640 7.623 13.824 0.6438 0.4871 -0.0550 - 1108CDL2 CC1 4347 5.699 7.503 13.833 0.2649 0.2816 -0.2647 - 1108CDL2 OC1 4348 5.724 7.435 13.735 -0.8210 -0.0041 -0.3349 - 1108CDL2 CC2 4349 5.710 7.460 13.978 -0.7767 0.5722 -0.0981 - 1108CDL2 H2R 4350 5.816 7.428 13.986 -0.6846 1.0717 0.6808 - 1108CDL2 H2S 4351 5.691 7.543 14.049 2.1764 1.6398 -0.5740 - 1108CDL2 C33 4352 5.485 7.566 13.636 0.0554 -0.3891 -0.2240 - 1108CDL2 H33J 4353 5.536 7.473 13.602 1.4661 -1.2718 4.2699 - 1108CDL2 H33K 4354 5.439 7.617 13.549 0.3059 -0.3503 -0.3366 - 1108CDL2 O33 4355 5.402 7.529 13.746 0.3442 -0.3741 0.0002 - 1108CDL2 CD1 4356 5.293 7.604 13.763 0.1060 -0.5902 -0.5752 - 1108CDL2 OD1 4357 5.254 7.681 13.677 0.2190 -0.0473 -0.1356 - 1108CDL2 CD2 4358 5.220 7.568 13.891 0.3630 0.6747 -0.0609 - 1108CDL2 H2X 4359 5.117 7.538 13.864 0.3150 1.2724 -0.5651 - 1108CDL2 H2Y 4360 5.220 7.662 13.950 2.3110 2.0596 -2.2934 - 1108CDL2 CA3 4361 5.468 8.062 13.791 0.8075 -0.2105 -0.4669 - 1108CDL2 H3A 4362 5.579 8.062 13.799 0.4386 0.5097 5.0846 - 1108CDL2 H3B 4363 5.452 8.170 13.812 1.7492 0.2035 -1.8498 - 1108CDL2 CA4 4364 5.413 7.962 13.894 0.3064 0.2634 -0.2787 - 1108CDL2 H4A 4365 5.302 7.960 13.891 0.2995 -2.2810 1.1965 - 1108CDL2 H4B 4366 5.450 7.863 13.858 1.4543 0.2748 0.8624 - 1108CDL2 CA5 4367 5.461 7.989 14.036 -0.3286 0.0791 -0.0258 - 1108CDL2 H5A 4368 5.571 7.987 14.021 -0.2877 -1.3053 0.4580 - 1108CDL2 H5B 4369 5.435 8.096 14.054 1.6268 0.6004 -0.1735 - 1108CDL2 CA6 4370 5.402 7.907 14.151 -0.0695 0.3300 0.2832 - 1108CDL2 H6A 4371 5.294 7.932 14.148 0.1612 1.3389 0.5077 - 1108CDL2 H6B 4372 5.419 7.802 14.117 -1.0109 0.6172 -1.0842 - 1108CDL2 CA7 4373 5.469 7.933 14.286 0.1375 0.4354 0.1648 - 1108CDL2 H7A 4374 5.430 7.852 14.352 -0.4211 0.0534 -0.6423 - 1108CDL2 H7B 4375 5.577 7.907 14.282 -0.8425 -4.4403 3.7573 - 1108CDL2 CA8 4376 5.457 8.077 14.336 -0.3551 0.4329 0.0603 - 1108CDL2 H8A 4377 5.414 8.090 14.438 2.2894 0.1607 1.2216 - 1108CDL2 H8B 4378 5.368 8.130 14.294 -0.5535 -1.1882 -1.5583 - 1108CDL2 CA9 4379 5.576 8.166 14.320 -0.2845 0.4076 0.4491 - 1108CDL2 H9A 4380 5.625 8.178 14.222 -1.9201 0.0048 -0.4174 - 1108CDL2 CA10 4381 5.647 8.226 14.417 -0.1074 0.2196 0.4407 - 1108CDL2 H10A 4382 5.751 8.260 14.415 0.3537 -0.9986 3.0057 - 1108CDL2 CA11 4383 5.624 8.199 14.563 -0.1623 -0.0379 0.3839 - 1108CDL2 H11A 4384 5.692 8.123 14.607 1.3750 1.7433 1.0421 - 1108CDL2 H11B 4385 5.531 8.143 14.590 -0.9633 0.2994 -1.6591 - 1108CDL2 CA12 4386 5.629 8.334 14.634 -0.1794 -0.0728 0.4559 - 1108CDL2 H12A 4387 5.730 8.379 14.619 -0.1305 0.9189 3.6757 - 1108CDL2 H12B 4388 5.541 8.393 14.602 -0.8511 0.0259 2.4771 - 1108CDL2 CA13 4389 5.596 8.314 14.782 -0.6565 -0.2548 0.3277 - 1108CDL2 H13A 4390 5.522 8.387 14.821 2.6543 2.5437 1.5031 - 1108CDL2 H13B 4391 5.539 8.221 14.802 -0.7376 -0.0696 0.9599 - 1108CDL2 CA14 4392 5.715 8.308 14.879 -0.2574 -0.0429 -0.1450 - 1108CDL2 H14A 4393 5.761 8.207 14.876 0.2645 0.1832 0.2991 - 1108CDL2 H14B 4394 5.788 8.381 14.839 -1.0515 1.6597 1.4830 - 1108CDL2 CA15 4395 5.683 8.345 15.024 0.0379 0.4234 -0.1959 - 1108CDL2 H15A 4396 5.620 8.267 15.071 1.1743 -0.6122 -0.3735 - 1108CDL2 H15B 4397 5.620 8.434 15.009 0.6042 1.1852 1.8767 - 1108CDL2 CA16 4398 5.807 8.367 15.112 -0.0684 0.6984 -0.1210 - 1108CDL2 H16A 4399 5.859 8.455 15.068 0.5558 0.7360 0.6741 - 1108CDL2 H16B 4400 5.868 8.276 15.126 -3.8738 -2.1195 -1.7415 - 1108CDL2 CA17 4401 5.774 8.418 15.253 0.3457 0.1268 0.1878 - 1108CDL2 H17A 4402 5.723 8.517 15.249 2.8669 1.4592 0.6267 - 1108CDL2 H17B 4403 5.706 8.348 15.305 -0.0895 0.2445 -0.2222 - 1108CDL2 CA18 4404 5.895 8.434 15.345 0.7950 0.1351 -0.3989 - 1108CDL2 H18A 4405 5.887 8.488 15.442 -2.4279 2.0290 -1.6888 - 1108CDL2 H18B 4406 5.943 8.335 15.359 -0.8154 -0.7529 -1.1306 - 1108CDL2 H18C 4407 5.976 8.480 15.285 1.6481 2.7790 2.6904 - 1108CDL2 CB3 4408 4.743 8.272 13.873 -0.7444 -0.2081 -0.5139 - 1108CDL2 H3D 4409 4.674 8.313 13.796 -0.3831 -1.2345 -1.3857 - 1108CDL2 H3E 4410 4.722 8.163 13.864 -0.3904 -0.4354 1.2416 - 1108CDL2 CB4 4411 4.684 8.335 14.000 -0.0828 -0.0983 -0.2518 - 1108CDL2 H4D 4412 4.706 8.270 14.088 -1.3143 -0.5650 -0.3031 - 1108CDL2 H4E 4413 4.734 8.432 14.022 -1.7718 0.0835 2.8453 - 1108CDL2 CB5 4414 4.535 8.370 14.000 -0.0304 0.1454 -0.0710 - 1108CDL2 H5D 4415 4.510 8.403 13.897 -0.1365 -0.7819 -0.3380 - 1108CDL2 H5E 4416 4.477 8.276 14.014 -1.8739 1.5455 1.6743 - 1108CDL2 CB6 4417 4.508 8.473 14.109 -0.0414 0.3282 -0.2533 - 1108CDL2 H6D 4418 4.557 8.429 14.198 -0.9289 1.6052 0.8678 - 1108CDL2 H6E 4419 4.565 8.564 14.080 2.2303 0.2166 3.7508 - 1108CDL2 CB7 4420 4.360 8.499 14.137 -0.1036 -0.1243 -0.1308 - 1108CDL2 H7D 4421 4.327 8.531 14.036 0.1402 0.9957 0.1429 - 1108CDL2 H7E 4422 4.297 8.414 14.169 -0.4360 -0.2590 -1.1523 - 1108CDL2 CB8 4423 4.345 8.607 14.245 0.4558 -0.7028 0.5322 - 1108CDL2 H8D 4424 4.258 8.666 14.210 2.2564 1.8045 0.2438 - 1108CDL2 H8E 4425 4.430 8.677 14.230 -1.7472 1.5081 -1.7948 - 1108CDL2 CB9 4426 4.339 8.557 14.386 0.8266 -0.1349 0.7446 - 1108CDL2 H9D 4427 4.422 8.487 14.405 2.2091 1.6623 1.3785 - 1108CDL2 CB10 4428 4.241 8.569 14.477 0.1344 0.3624 -0.0653 - 1108CDL2 H10D 4429 4.244 8.519 14.575 1.4272 2.0920 0.7901 - 1108CDL2 CB11 4430 4.124 8.659 14.454 -0.3918 -0.2162 0.3542 - 1108CDL2 H11D 4431 4.021 8.616 14.454 -2.0865 3.7815 0.9203 - 1108CDL2 H11E 4432 4.147 8.723 14.366 0.9652 0.9873 1.5624 - 1108CDL2 CB12 4433 4.100 8.764 14.563 0.0900 -0.5947 0.8122 - 1108CDL2 H12D 4434 4.018 8.834 14.538 0.1528 -1.5287 -1.9707 - 1108CDL2 H12E 4435 4.191 8.826 14.550 -2.1333 2.3050 -0.9496 - 1108CDL2 CB13 4436 4.052 8.719 14.702 0.0378 -0.0675 0.9779 - 1108CDL2 H13D 4437 4.147 8.680 14.745 -1.3272 -2.0690 2.1513 - 1108CDL2 H13E 4438 3.979 8.635 14.700 0.6042 -0.4429 -5.4765 - 1108CDL2 CB14 4439 4.003 8.829 14.795 -0.0201 0.6636 0.1076 - 1108CDL2 H14D 4440 3.903 8.848 14.750 1.1925 -1.1990 -3.3780 - 1108CDL2 H14E 4441 4.086 8.900 14.779 -1.6254 3.4642 3.8796 - 1108CDL2 CB15 4442 3.972 8.769 14.933 0.3616 0.1002 -0.0470 - 1108CDL2 H15D 4443 3.913 8.676 14.947 -1.5628 1.9083 3.9094 - 1108CDL2 H15E 4444 4.068 8.737 14.979 2.7376 1.1081 -4.2808 - 1108CDL2 CB16 4445 3.916 8.869 15.034 -0.1317 -0.3829 0.1419 - 1108CDL2 H16D 4446 3.818 8.892 14.987 0.6222 2.5844 0.0445 - 1108CDL2 H16E 4447 3.988 8.953 15.037 -0.9996 0.3048 1.9852 - 1108CDL2 CB17 4448 3.906 8.812 15.176 0.3730 0.4265 0.5138 - 1108CDL2 H17D 4449 3.898 8.889 15.255 -2.1863 -0.7301 1.3803 - 1108CDL2 H17E 4450 4.000 8.755 15.198 -0.7886 -1.5462 0.4005 - 1108CDL2 CB18 4451 3.797 8.711 15.209 0.4409 0.0967 -0.2837 - 1108CDL2 H18D 4452 3.826 8.657 15.302 -2.0378 0.4713 0.7352 - 1108CDL2 H18E 4453 3.696 8.757 15.213 -1.2996 -3.7696 1.5986 - 1108CDL2 H18F 4454 3.783 8.633 15.131 -1.1397 -0.9770 1.0393 - 1108CDL2 CC3 4455 5.635 7.333 14.022 -0.1037 -0.0315 -0.6904 - 1108CDL2 H3R 4456 5.615 7.272 13.932 0.7338 -2.9104 1.0702 - 1108CDL2 H3S 4457 5.541 7.357 14.075 0.7990 4.0921 -0.8391 - 1108CDL2 CC4 4458 5.708 7.244 14.123 -0.3690 0.1681 -0.3217 - 1108CDL2 H4R 4459 5.801 7.249 14.062 -1.1910 -2.0011 -1.7446 - 1108CDL2 H4S 4460 5.726 7.309 14.211 -3.6457 0.2524 0.2966 - 1108CDL2 CC5 4461 5.631 7.112 14.128 -0.1178 0.0397 0.2857 - 1108CDL2 H5R 4462 5.630 7.060 14.029 2.4559 0.5154 0.0165 - 1108CDL2 H5S 4463 5.531 7.138 14.168 0.4066 8.4602 -3.6640 - 1108CDL2 CC6 4464 5.697 7.006 14.216 0.1974 -0.0200 -0.0299 - 1108CDL2 H6R 4465 5.793 6.972 14.171 -0.3323 0.2029 -1.3534 - 1108CDL2 H6S 4466 5.745 7.044 14.309 -2.5911 -6.7691 4.2436 - 1108CDL2 CC7 4467 5.603 6.887 14.235 -0.3562 0.5836 1.0677 - 1108CDL2 H7R 4468 5.596 6.824 14.144 -1.6617 0.5548 1.1981 - 1108CDL2 H7S 4469 5.496 6.913 14.248 -1.2938 -1.7273 -1.9078 - 1108CDL2 CC8 4470 5.654 6.790 14.342 -0.0087 0.2024 0.5665 - 1108CDL2 H8R 4471 5.687 6.863 14.419 0.2904 1.0025 -0.3197 - 1108CDL2 H8S 4472 5.739 6.727 14.310 0.8699 0.3309 2.6987 - 1108CDL2 CC9 4473 5.564 6.692 14.412 -0.7698 0.5028 0.0144 - 1108CDL2 H9R 4474 5.455 6.707 14.405 -0.9034 -0.6774 -0.4028 - 1108CDL2 CC10 4475 5.611 6.606 14.503 -0.1988 0.6764 -0.1199 - 1108CDL2 H10R 4476 5.534 6.551 14.559 -0.9935 0.0119 -1.8230 - 1108CDL2 CC11 4477 5.753 6.586 14.545 -0.3744 -0.4841 -0.0501 - 1108CDL2 H11R 4478 5.830 6.655 14.505 1.0655 -3.4639 -2.3982 - 1108CDL2 H11S 4479 5.795 6.487 14.517 -0.3149 0.2094 -2.3917 - 1108CDL2 CC12 4480 5.765 6.618 14.695 0.1450 -0.1311 -0.1540 - 1108CDL2 H12R 4481 5.679 6.579 14.755 -0.2095 -0.2627 -0.7465 - 1108CDL2 H12S 4482 5.857 6.572 14.736 -0.0961 -1.0672 -0.6616 - 1108CDL2 CC13 4483 5.776 6.766 14.732 0.2924 -0.1791 0.0104 - 1108CDL2 H13R 4484 5.686 6.818 14.692 -0.8951 -2.3320 -0.0992 - 1108CDL2 H13S 4485 5.857 6.809 14.669 0.2007 0.2397 0.1856 - 1108CDL2 CC14 4486 5.809 6.785 14.880 -0.1560 0.2071 0.0653 - 1108CDL2 H14R 4487 5.891 6.718 14.914 -0.3832 -0.2004 -0.1977 - 1108CDL2 H14S 4488 5.717 6.763 14.939 -0.0275 1.8429 0.8629 - 1108CDL2 CC15 4489 5.841 6.929 14.917 -0.1975 0.2902 -0.2041 - 1108CDL2 H15R 4490 5.844 6.949 15.026 -0.8413 -1.2050 0.0767 - 1108CDL2 H15S 4491 5.759 6.995 14.880 0.5901 1.1304 -0.4791 - 1108CDL2 CC16 4492 5.976 6.977 14.862 -0.2384 0.2548 -0.3290 - 1108CDL2 H16R 4493 5.983 6.957 14.753 -1.4117 -0.2976 -0.3003 - 1108CDL2 H16S 4494 6.053 6.916 14.914 -0.2945 0.3076 -0.1850 - 1108CDL2 CC17 4495 6.008 7.124 14.893 0.0093 0.2123 -0.3771 - 1108CDL2 H17R 4496 5.984 7.140 15.000 2.5798 -0.9490 0.3927 - 1108CDL2 H17S 4497 5.945 7.186 14.825 0.4694 2.1111 0.9273 - 1108CDL2 CC18 4498 6.157 7.152 14.872 0.1480 -0.2402 -0.0265 - 1108CDL2 H18R 4499 6.225 7.070 14.903 0.6458 -0.1331 -0.8449 - 1108CDL2 H18S 4500 6.171 7.166 14.763 0.2047 1.1121 0.1564 - 1108CDL2 H18T 4501 6.187 7.241 14.932 -0.2042 -0.8664 1.0872 - 1108CDL2 CD3 4502 5.301 7.474 13.982 -0.2535 -0.3930 -0.6170 - 1108CDL2 H3X 4503 5.391 7.533 14.008 0.2431 -0.3889 -2.3088 - 1108CDL2 H3Y 4504 5.342 7.379 13.942 0.5628 -0.6493 0.8524 - 1108CDL2 CD4 4505 5.221 7.456 14.111 -0.1841 -1.0226 -0.6583 - 1108CDL2 H4X 4506 5.159 7.545 14.133 0.1747 -0.5184 -1.6957 - 1108CDL2 H4Y 4507 5.144 7.377 14.100 -0.6618 -0.4996 -0.9886 - 1108CDL2 CD5 4508 5.309 7.396 14.221 -0.5888 -0.0767 0.1806 - 1108CDL2 H5X 4509 5.345 7.294 14.193 -3.4669 -0.2826 -2.8559 - 1108CDL2 H5Y 4510 5.390 7.472 14.227 1.9605 -2.7280 -0.0763 - 1108CDL2 CD6 4511 5.241 7.380 14.358 0.1443 -0.8366 0.4718 - 1108CDL2 H6X 4512 5.313 7.340 14.432 1.8444 -1.6169 -1.5917 - 1108CDL2 H6Y 4513 5.176 7.292 14.341 -2.0362 0.1813 3.5307 - 1108CDL2 CD7 4514 5.161 7.491 14.426 0.3364 -0.3005 -0.1610 - 1108CDL2 H7X 4515 5.094 7.442 14.500 -0.1258 -1.6776 -1.4856 - 1108CDL2 H7Y 4516 5.096 7.545 14.355 -0.6535 -0.5111 0.5830 - 1108CDL2 CD8 4517 5.253 7.597 14.487 -0.0459 0.2404 -0.5393 - 1108CDL2 H8X 4518 5.295 7.668 14.412 1.4711 0.1231 0.1939 - 1108CDL2 H8Y 4519 5.344 7.541 14.516 -0.3155 -0.2982 -0.7359 - 1108CDL2 CD9 4520 5.169 7.673 14.586 -0.3427 -1.5310 0.5517 - 1108CDL2 H9X 4521 5.075 7.708 14.540 0.8906 -0.2863 -1.0045 - 1108CDL2 CD10 4522 5.210 7.712 14.707 0.1589 -0.4205 0.0316 - 1108CDL2 H10X 4523 5.157 7.788 14.766 -0.0458 -0.8035 0.3356 - 1108CDL2 CD11 4524 5.346 7.679 14.761 0.4632 0.2262 -0.3286 - 1108CDL2 H11X 4525 5.426 7.714 14.692 0.2068 1.1475 -0.1597 - 1108CDL2 H11Y 4526 5.352 7.753 14.843 6.1337 -2.3936 1.6784 - 1108CDL2 CD12 4527 5.357 7.542 14.829 -0.4737 0.0791 -0.4819 - 1108CDL2 H12X 4528 5.273 7.519 14.898 0.7984 1.7088 1.6029 - 1108CDL2 H12Y 4529 5.361 7.466 14.748 0.2082 0.0643 -0.4332 - 1108CDL2 CD13 4530 5.480 7.504 14.912 -0.7007 -0.8122 -0.5486 - 1108CDL2 H13X 4531 5.489 7.600 14.967 0.6875 0.5547 -3.1127 - 1108CDL2 H13Y 4532 5.575 7.488 14.856 0.7828 0.5949 1.5465 - 1108CDL2 CD14 4533 5.453 7.380 14.997 -0.6830 -0.3034 0.1824 - 1108CDL2 H14X 4534 5.459 7.287 14.938 1.7389 0.9654 -1.5676 - 1108CDL2 H14Y 4535 5.353 7.391 15.046 0.5106 3.4359 1.8662 - 1108CDL2 CD15 4536 5.545 7.357 15.118 -0.8898 0.4981 0.5124 - 1108CDL2 H15X 4537 5.525 7.257 15.163 -0.5899 0.9057 1.5215 - 1108CDL2 H15Y 4538 5.651 7.337 15.093 -1.7398 -0.1585 -2.7611 - 1108CDL2 CD16 4539 5.556 7.480 15.207 0.2695 0.5491 0.2843 - 1108CDL2 H16X 4540 5.597 7.558 15.138 -0.1282 -0.1592 -0.7514 - 1108CDL2 H16Y 4541 5.631 7.468 15.289 -4.4795 -2.7880 4.1665 - 1108CDL2 CD17 4542 5.429 7.540 15.267 -0.0092 0.1485 0.0996 - 1108CDL2 H17X 4543 5.473 7.638 15.294 -1.1113 0.3098 1.2908 - 1108CDL2 H17Y 4544 5.335 7.531 15.207 -0.0314 -0.0647 0.1663 - 1108CDL2 CD18 4545 5.382 7.476 15.398 1.0247 0.4236 0.6007 - 1108CDL2 H18X 4546 5.295 7.523 15.448 2.7724 2.1272 2.0693 - 1108CDL2 H18Y 4547 5.476 7.489 15.456 0.5914 1.9865 0.9663 - 1108CDL2 H18Z 4548 5.362 7.368 15.386 0.1290 0.8671 -2.1386 - 1109CDL2 C3 4549 3.651 13.985 13.818 -0.2621 -0.0403 -0.4062 - 1109CDL2 HG31 4550 3.597 13.913 13.883 1.0308 0.8089 1.6130 - 1109CDL2 HG32 4551 3.736 13.925 13.781 -0.9954 -2.4088 1.7494 - 1109CDL2 P3 4552 3.814 14.194 13.846 -0.3836 -0.0275 0.1506 - 1109CDL2 OP33 4553 3.753 14.307 13.772 -0.6652 0.0253 0.4519 - 1109CDL2 OP34 4554 3.925 14.129 13.773 -0.0933 0.4386 0.1686 - 1109CDL2 OP31 4555 3.702 14.092 13.898 0.1236 -0.6078 0.0980 - 1109CDL2 OP32 4556 3.878 14.249 13.983 -0.1469 0.9405 -0.3469 - 1109CDL2 C31 4557 3.837 14.190 14.106 0.0454 0.0832 -0.7014 - 1109CDL2 H31J 4558 3.912 14.227 14.180 0.8091 -2.2629 -0.2999 - 1109CDL2 H31K 4559 3.852 14.080 14.107 -1.6909 -0.1522 -0.2193 - 1109CDL2 C2 4560 3.556 14.020 13.702 -0.2969 0.0061 -0.3698 - 1109CDL2 HG22 4561 3.619 14.063 13.622 -0.6509 1.8215 0.3249 - 1109CDL2 OG12 4562 3.487 13.902 13.663 -0.3781 -0.0410 -0.0720 - 1109CDL2 HO12 4563 3.404 13.930 13.624 0.0304 0.7195 -0.3686 - 1109CDL2 C1 4564 3.448 14.121 13.743 -0.3963 -0.0047 -0.5935 - 1109CDL2 HG11 4565 3.504 14.210 13.778 2.1026 -1.0362 -1.9707 - 1109CDL2 HG12 4566 3.388 14.065 13.818 -1.9858 1.0571 -1.0515 - 1109CDL2 P1 4567 3.231 14.228 13.648 -0.1774 -0.3624 0.4246 - 1109CDL2 OP13 4568 3.207 14.297 13.519 0.4173 -0.3833 0.3020 - 1109CDL2 OP14 4569 3.130 14.128 13.689 -0.5338 -0.1089 0.1689 - 1109CDL2 OP11 4570 3.374 14.159 13.626 -0.3028 -0.2548 -0.7322 - 1109CDL2 OP12 4571 3.252 14.339 13.761 -0.4586 0.2242 -0.0898 - 1109CDL2 C11 4572 3.239 14.316 13.901 -0.0438 -0.0458 -0.0967 - 1109CDL2 H11J 4573 3.331 14.357 13.950 0.3591 0.7215 -1.4883 - 1109CDL2 H11K 4574 3.230 14.210 13.932 -0.5100 0.0396 0.0600 - 1109CDL2 C12 4575 3.133 14.404 13.969 -0.1654 -0.2180 -0.0748 - 1109CDL2 H12J 4576 3.148 14.501 13.917 2.1668 -0.8609 -0.5867 - 1109CDL2 O12 4577 3.162 14.415 14.109 -0.1384 -0.0415 -0.0915 - 1109CDL2 CA1 4578 3.241 14.515 14.147 -0.2609 -0.0552 0.1857 - 1109CDL2 OA1 4579 3.317 14.580 14.077 -0.0076 -0.0154 0.4935 - 1109CDL2 CA2 4580 3.238 14.513 14.299 -0.7929 0.2592 0.1829 - 1109CDL2 H2A 4581 3.155 14.452 14.342 -0.4564 -0.7489 -0.5973 - 1109CDL2 H2B 4582 3.329 14.460 14.335 -0.8077 -0.5285 -0.9507 - 1109CDL2 C13 4583 2.992 14.347 13.946 -0.0465 -0.5676 0.0644 - 1109CDL2 H13J 4584 3.013 14.239 13.964 0.9452 -0.4195 -0.2163 - 1109CDL2 H13K 4585 2.962 14.368 13.841 -1.0614 0.3955 0.5410 - 1109CDL2 O13 4586 2.888 14.385 14.037 0.0984 -0.5746 0.2300 - 1109CDL2 CB1 4587 2.785 14.301 14.037 -0.5813 0.2584 -0.3434 - 1109CDL2 OB1 4588 2.761 14.225 13.944 -0.4172 -0.3091 0.0903 - 1109CDL2 CB2 4589 2.707 14.318 14.167 0.2145 0.2053 0.1467 - 1109CDL2 H2D 4590 2.618 14.381 14.147 -0.6057 -0.4159 1.8385 - 1109CDL2 H2E 4591 2.663 14.219 14.194 1.8574 -0.4788 0.3324 - 1109CDL2 C32 4592 3.697 14.228 14.156 0.1856 -0.0848 -0.1893 - 1109CDL2 H32J 4593 3.623 14.168 14.099 -0.4487 0.2110 0.3391 - 1109CDL2 O32 4594 3.673 14.192 14.292 -0.3007 0.1783 -0.2009 - 1109CDL2 CC1 4595 3.548 14.205 14.337 -0.3025 -0.0686 -0.1371 - 1109CDL2 OC1 4596 3.451 14.243 14.273 0.1935 0.7713 -0.3841 - 1109CDL2 CC2 4597 3.534 14.148 14.478 -0.8256 -0.1599 -0.2252 - 1109CDL2 H2R 4598 3.426 14.127 14.492 -0.7989 0.0986 0.3541 - 1109CDL2 H2S 4599 3.586 14.050 14.476 -0.0640 0.2489 0.0129 - 1109CDL2 C33 4600 3.664 14.377 14.138 0.1170 -0.0515 0.1413 - 1109CDL2 H33J 4601 3.725 14.415 14.052 -0.5938 0.1617 -0.2640 - 1109CDL2 H33K 4602 3.557 14.393 14.116 0.1076 -0.8957 -0.3986 - 1109CDL2 O33 4603 3.704 14.448 14.256 0.8641 0.0092 -0.1437 - 1109CDL2 CD1 4604 3.691 14.581 14.249 0.3994 -0.0500 -0.4593 - 1109CDL2 OD1 4605 3.676 14.651 14.151 0.2842 0.2805 -0.2024 - 1109CDL2 CD2 4606 3.696 14.636 14.391 -0.0520 -0.6230 -0.2163 - 1109CDL2 H2X 4607 3.656 14.561 14.462 -0.9065 0.6666 0.6881 - 1109CDL2 H2Y 4608 3.803 14.654 14.413 -0.5520 0.0295 1.6873 - 1109CDL2 CA3 4609 3.223 14.658 14.347 -0.0109 0.4226 -0.0578 - 1109CDL2 H3A 4610 3.296 14.730 14.304 -0.4212 0.6636 -0.3485 - 1109CDL2 H3B 4611 3.123 14.686 14.307 -0.5863 -1.3459 0.1405 - 1109CDL2 CA4 4612 3.210 14.659 14.500 0.3317 0.2567 -0.0344 - 1109CDL2 H4A 4613 3.308 14.642 14.550 0.6248 1.1087 -0.3164 - 1109CDL2 H4B 4614 3.137 14.585 14.538 0.9446 -0.7103 -0.7229 - 1109CDL2 CA5 4615 3.147 14.790 14.549 0.1643 0.0869 0.1929 - 1109CDL2 H5A 4616 3.051 14.804 14.496 0.6331 -0.7464 -0.9092 - 1109CDL2 H5B 4617 3.212 14.878 14.528 -0.1041 0.1663 -0.3359 - 1109CDL2 CA6 4618 3.107 14.790 14.696 0.0034 -0.0788 0.1533 - 1109CDL2 H6A 4619 3.017 14.724 14.701 -0.0143 0.2103 4.0330 - 1109CDL2 H6B 4620 3.182 14.726 14.748 -0.0992 0.4981 1.0039 - 1109CDL2 CA7 4621 3.065 14.922 14.761 -0.3785 -0.0694 -0.1093 - 1109CDL2 H7A 4622 3.158 14.980 14.784 -0.6671 -0.0411 1.0059 - 1109CDL2 H7B 4623 3.008 14.981 14.686 -0.3602 -0.4372 -0.4051 - 1109CDL2 CA8 4624 2.991 14.905 14.894 -0.1262 -0.2449 0.0158 - 1109CDL2 H8A 4625 3.050 14.840 14.961 0.9715 1.9819 1.2105 - 1109CDL2 H8B 4626 2.999 15.000 14.951 -0.1301 -0.9437 1.1815 - 1109CDL2 CA9 4627 2.849 14.859 14.876 -0.1664 -0.0102 -0.2886 - 1109CDL2 H9A 4628 2.820 14.809 14.782 -0.5187 -0.3038 -0.0207 - 1109CDL2 CA10 4629 2.750 14.880 14.964 -0.3984 0.0609 -0.5704 - 1109CDL2 H10A 4630 2.652 14.832 14.946 -0.8034 1.0589 -1.0150 - 1109CDL2 CA11 4631 2.753 14.954 15.094 -0.4533 0.1274 -0.6022 - 1109CDL2 H11A 4632 2.833 15.029 15.081 0.8439 -0.7829 2.0116 - 1109CDL2 H11B 4633 2.653 14.997 15.117 -1.6804 -3.0955 0.2440 - 1109CDL2 CA12 4634 2.792 14.856 15.205 -0.6431 0.1925 -0.4835 - 1109CDL2 H12A 4635 2.899 14.834 15.186 -0.4248 1.1879 -0.3902 - 1109CDL2 H12B 4636 2.727 14.766 15.198 1.8921 -1.6513 -0.6906 - 1109CDL2 CA13 4637 2.769 14.919 15.342 -0.0069 0.2454 -0.4062 - 1109CDL2 H13A 4638 2.661 14.937 15.362 -0.0507 1.2363 -1.4633 - 1109CDL2 H13B 4639 2.822 15.017 15.343 -0.3087 0.4366 -2.4302 - 1109CDL2 CA14 4640 2.819 14.829 15.455 0.2184 0.4996 -0.3074 - 1109CDL2 H14A 4641 2.926 14.804 15.435 1.0282 3.3082 0.3957 - 1109CDL2 H14B 4642 2.759 14.735 15.456 2.2220 -0.7717 1.4980 - 1109CDL2 CA15 4643 2.801 14.887 15.595 0.4038 0.0052 -0.0652 - 1109CDL2 H15A 4644 2.710 14.951 15.592 -0.7294 -1.6163 -0.6496 - 1109CDL2 H15B 4645 2.891 14.948 15.617 -0.4100 0.3207 2.5002 - 1109CDL2 CA16 4646 2.792 14.780 15.704 0.3427 -0.0191 -0.0987 - 1109CDL2 H16A 4647 2.701 14.717 15.696 -0.1832 0.4977 1.8480 - 1109CDL2 H16B 4648 2.877 14.708 15.704 1.2439 1.0504 0.9964 - 1109CDL2 CA17 4649 2.783 14.833 15.848 0.4700 -0.5114 0.1037 - 1109CDL2 H17A 4650 2.768 14.741 15.908 -1.1405 0.3892 1.1047 - 1109CDL2 H17B 4651 2.695 14.901 15.851 0.8709 -0.0504 0.9636 - 1109CDL2 CA18 4652 2.909 14.902 15.899 0.5181 -0.6552 0.1663 - 1109CDL2 H18A 4653 2.905 14.933 16.005 0.9186 -0.8443 0.2404 - 1109CDL2 H18B 4654 2.941 14.997 15.850 2.9933 -0.1875 2.6359 - 1109CDL2 H18C 4655 2.991 14.828 15.892 -0.5786 -1.8062 -0.5328 - 1109CDL2 CB3 4656 2.793 14.369 14.283 -0.1364 0.3261 0.3487 - 1109CDL2 H3D 4657 2.797 14.479 14.269 0.1231 0.2159 -0.4197 - 1109CDL2 H3E 4658 2.894 14.325 14.272 -0.2484 0.0640 0.3555 - 1109CDL2 CB4 4659 2.737 14.327 14.419 0.0907 -0.5594 0.1794 - 1109CDL2 H4D 4660 2.629 14.351 14.433 0.3627 0.8604 -0.1137 - 1109CDL2 H4E 4661 2.737 14.216 14.421 -0.2932 -0.5420 1.8755 - 1109CDL2 CB5 4662 2.810 14.381 14.542 0.1235 0.3471 -0.2426 - 1109CDL2 H5D 4663 2.857 14.479 14.517 -0.7223 0.9029 0.3435 - 1109CDL2 H5E 4664 2.903 14.323 14.564 -0.8792 -0.8969 0.7062 - 1109CDL2 CB6 4665 2.734 14.387 14.675 -0.3122 0.7706 -0.5082 - 1109CDL2 H6D 4666 2.693 14.285 14.693 -1.2240 1.1779 -0.2681 - 1109CDL2 H6E 4667 2.654 14.462 14.657 0.4524 1.3052 -1.7092 - 1109CDL2 CB7 4668 2.819 14.441 14.789 -0.1885 -0.0380 -0.2074 - 1109CDL2 H7D 4669 2.843 14.546 14.760 -1.1369 0.1901 -0.1851 - 1109CDL2 H7E 4670 2.914 14.384 14.801 -0.1514 0.0563 -0.0687 - 1109CDL2 CB8 4671 2.737 14.436 14.918 0.1438 -0.1663 -0.0049 - 1109CDL2 H8D 4672 2.717 14.331 14.948 0.6967 -0.4140 -0.5096 - 1109CDL2 H8E 4673 2.645 14.497 14.906 0.4528 0.3209 0.0547 - 1109CDL2 CB9 4674 2.823 14.497 15.026 0.2424 -0.1489 -0.0909 - 1109CDL2 H9D 4675 2.882 14.580 14.984 2.0858 -0.9133 1.0042 - 1109CDL2 CB10 4676 2.835 14.470 15.156 -0.2485 -0.0843 -0.0384 - 1109CDL2 H10D 4677 2.900 14.530 15.221 -0.8546 -0.4158 0.8918 - 1109CDL2 CB11 4678 2.758 14.369 15.236 0.1518 -0.0153 0.4480 - 1109CDL2 H11D 4679 2.817 14.279 15.266 1.4241 1.0442 1.0883 - 1109CDL2 H11E 4680 2.666 14.331 15.187 0.7954 1.3668 -1.8088 - 1109CDL2 CB12 4681 2.713 14.438 15.365 -0.3011 0.4763 0.0258 - 1109CDL2 H12D 4682 2.801 14.462 15.428 1.5162 -1.2745 -1.8445 - 1109CDL2 H12E 4683 2.659 14.534 15.352 1.3287 1.7267 2.3890 - 1109CDL2 CB13 4684 2.626 14.349 15.453 0.1697 0.2882 0.3100 - 1109CDL2 H13D 4685 2.519 14.372 15.435 0.1569 0.9393 1.1946 - 1109CDL2 H13E 4686 2.640 14.243 15.424 0.2271 1.0548 -2.4677 - 1109CDL2 CB14 4687 2.657 14.343 15.603 0.4426 0.6735 0.2654 - 1109CDL2 H14D 4688 2.623 14.255 15.661 1.0492 0.0882 -0.2653 - 1109CDL2 H14E 4689 2.767 14.356 15.611 0.8319 -2.5801 0.2010 - 1109CDL2 CB15 4690 2.596 14.463 15.676 -0.2902 0.2060 0.4294 - 1109CDL2 H15D 4691 2.671 14.485 15.756 0.9904 -3.0202 0.1111 - 1109CDL2 H15E 4692 2.598 14.551 15.607 0.6472 -0.4222 -0.3571 - 1109CDL2 CB16 4693 2.459 14.436 15.738 -0.1337 -0.8835 0.2841 - 1109CDL2 H16D 4694 2.485 14.347 15.800 0.5695 -1.8535 -1.4013 - 1109CDL2 H16E 4695 2.382 14.406 15.665 1.0959 0.9504 -1.7577 - 1109CDL2 CB17 4696 2.396 14.544 15.826 0.5147 0.0822 -0.4307 - 1109CDL2 H17D 4697 2.333 14.486 15.897 0.4130 0.0576 -0.5398 - 1109CDL2 H17E 4698 2.340 14.609 15.756 0.0935 -2.0248 -2.0584 - 1109CDL2 CB18 4699 2.487 14.616 15.926 0.0217 0.4913 -0.2809 - 1109CDL2 H18D 4700 2.553 14.543 15.979 -1.0777 0.3652 0.9353 - 1109CDL2 H18E 4701 2.553 14.693 15.882 0.2350 1.7139 2.1367 - 1109CDL2 H18F 4702 2.427 14.673 16.000 1.7724 1.8342 0.0904 - 1109CDL2 CC3 4703 3.597 14.230 14.591 -0.6606 0.2213 -0.5933 - 1109CDL2 H3R 4704 3.698 14.193 14.618 -0.3803 -0.1671 -2.1209 - 1109CDL2 H3S 4705 3.612 14.333 14.553 0.5771 -0.3109 -1.5703 - 1109CDL2 CC4 4706 3.513 14.233 14.719 0.0039 0.6041 -0.1660 - 1109CDL2 H4R 4707 3.416 14.181 14.701 0.6998 0.0012 -2.2047 - 1109CDL2 H4S 4708 3.569 14.180 14.798 0.7333 -0.5518 -1.4431 - 1109CDL2 CC5 4709 3.467 14.374 14.755 -0.7418 0.4173 -0.3393 - 1109CDL2 H5R 4710 3.404 14.425 14.680 -1.6168 0.6329 0.5470 - 1109CDL2 H5S 4711 3.557 14.435 14.775 0.8604 -1.6819 -1.1246 - 1109CDL2 CC6 4712 3.385 14.379 14.885 0.2122 -0.0963 0.2899 - 1109CDL2 H6R 4713 3.292 14.320 14.868 -1.4469 2.2223 1.2580 - 1109CDL2 H6S 4714 3.443 14.332 14.967 -1.7874 -3.0563 0.0350 - 1109CDL2 CC7 4715 3.335 14.518 14.924 -0.2533 -0.0815 -0.2969 - 1109CDL2 H7R 4716 3.307 14.573 14.831 0.7806 -1.0744 -1.1986 - 1109CDL2 H7S 4717 3.423 14.567 14.971 1.8271 -1.5263 -2.6538 - 1109CDL2 CC8 4718 3.213 14.538 15.013 -0.1340 -0.1367 -0.1323 - 1109CDL2 H8R 4719 3.196 14.647 15.025 1.4992 0.1937 -0.8077 - 1109CDL2 H8S 4720 3.123 14.494 14.964 -0.4324 -1.6702 1.7666 - 1109CDL2 CC9 4721 3.235 14.470 15.145 0.2917 0.3994 0.0772 - 1109CDL2 H9R 4722 3.271 14.366 15.136 -1.5078 -0.2378 0.2600 - 1109CDL2 CC10 4723 3.225 14.518 15.270 -0.3114 -0.1467 0.2340 - 1109CDL2 H10R 4724 3.251 14.449 15.351 -0.0724 0.4760 0.6949 - 1109CDL2 CC11 4725 3.191 14.661 15.303 0.2003 -0.1038 0.5785 - 1109CDL2 H11R 4726 3.158 14.727 15.221 0.2734 -0.0339 0.6001 - 1109CDL2 H11S 4727 3.109 14.664 15.378 1.6743 2.1330 2.0831 - 1109CDL2 CC12 4728 3.309 14.737 15.364 0.1883 0.1089 0.3170 - 1109CDL2 H12R 4729 3.372 14.767 15.278 0.4154 1.1720 0.8432 - 1109CDL2 H12S 4730 3.374 14.671 15.424 0.7729 -0.6126 -1.1050 - 1109CDL2 CC13 4731 3.279 14.863 15.447 -0.6884 0.4609 -0.5101 - 1109CDL2 H13R 4732 3.195 14.920 15.404 -1.6367 0.6767 1.6352 - 1109CDL2 H13S 4733 3.249 14.835 15.550 -0.5892 -2.8506 -1.3731 - 1109CDL2 CC14 4734 3.408 14.945 15.457 -0.1846 -0.4009 0.1364 - 1109CDL2 H14R 4735 3.491 14.874 15.473 -0.6626 -0.4576 2.3964 - 1109CDL2 H14S 4736 3.415 14.997 15.359 0.1937 -1.2544 -0.2798 - 1109CDL2 CC15 4737 3.417 15.045 15.573 0.1042 0.0567 -0.2860 - 1109CDL2 H15R 4738 3.526 15.046 15.591 -0.1939 0.4877 1.5061 - 1109CDL2 H15S 4739 3.376 14.990 15.660 2.2883 -0.2257 0.5599 - 1109CDL2 CC16 4740 3.342 15.178 15.554 -0.4851 -0.3342 -0.7424 - 1109CDL2 H16R 4741 3.364 15.226 15.456 1.2426 -0.0515 -0.2257 - 1109CDL2 H16S 4742 3.233 15.159 15.545 -0.3322 -0.6766 -1.8635 - 1109CDL2 CC17 4743 3.358 15.272 15.674 0.0155 -0.8878 -0.3695 - 1109CDL2 H17R 4744 3.324 15.220 15.766 2.7160 -2.9107 -0.5153 - 1109CDL2 H17S 4745 3.464 15.296 15.692 -0.2650 -0.2323 0.4177 - 1109CDL2 CC18 4746 3.276 15.399 15.650 -0.0031 -0.9706 -0.7373 - 1109CDL2 H18R 4747 3.267 15.457 15.745 0.8384 0.3745 -1.4681 - 1109CDL2 H18S 4748 3.322 15.458 15.568 0.3707 -2.7588 -1.7972 - 1109CDL2 H18T 4749 3.170 15.375 15.629 -0.0411 0.1186 -1.7885 - 1109CDL2 CD3 4750 3.607 14.759 14.408 1.1129 0.1535 0.2564 - 1109CDL2 H3X 4751 3.502 14.735 14.381 0.9439 -0.1799 1.1985 - 1109CDL2 H3Y 4752 3.635 14.845 14.344 -1.2161 0.4031 -0.4303 - 1109CDL2 CD4 4753 3.603 14.803 14.555 0.2193 -0.0934 0.3180 - 1109CDL2 H4X 4754 3.709 14.806 14.589 -0.2577 1.8080 1.6145 - 1109CDL2 H4Y 4755 3.552 14.722 14.611 0.1717 0.4091 1.0046 - 1109CDL2 CD5 4756 3.541 14.933 14.605 0.5426 -0.0086 0.4930 - 1109CDL2 H5X 4757 3.453 14.953 14.540 0.5868 -1.4911 -0.0277 - 1109CDL2 H5Y 4758 3.611 15.017 14.584 1.8145 -0.9824 0.8675 - 1109CDL2 CD6 4759 3.492 14.926 14.750 0.3689 -0.0095 0.4355 - 1109CDL2 H6X 4760 3.407 14.854 14.753 0.5131 -0.2104 -0.2357 - 1109CDL2 H6Y 4761 3.442 15.017 14.787 0.7251 0.2562 0.2739 - 1109CDL2 CD7 4762 3.601 14.878 14.847 0.5694 -0.5066 -0.0391 - 1109CDL2 H7X 4763 3.621 14.770 14.835 0.1034 -0.5742 -0.1835 - 1109CDL2 H7Y 4764 3.689 14.941 14.821 -1.3629 2.3505 0.2963 - 1109CDL2 CD8 4765 3.570 14.891 14.996 -0.1069 0.1634 -0.2256 - 1109CDL2 H8X 4766 3.473 14.838 15.008 -0.1145 0.1814 -0.2337 - 1109CDL2 H8Y 4767 3.548 15.000 15.010 -1.8182 -0.3415 1.0637 - 1109CDL2 CD9 4768 3.669 14.850 15.101 -0.2275 -0.0278 -0.1922 - 1109CDL2 H9X 4769 3.704 14.935 15.161 -0.8636 0.7351 -0.9021 - 1109CDL2 CD10 4770 3.690 14.720 15.127 0.1889 -0.0335 -0.5220 - 1109CDL2 H10X 4771 3.627 14.650 15.071 -0.6923 -2.1072 3.0334 - 1109CDL2 CD11 4772 3.768 14.671 15.246 0.1047 -0.4161 -0.6273 - 1109CDL2 H11X 4773 3.847 14.602 15.210 0.0201 0.6738 -2.8853 - 1109CDL2 H11Y 4774 3.825 14.753 15.295 0.6224 -1.2629 0.1819 - 1109CDL2 CD12 4775 3.683 14.600 15.351 0.1940 0.7597 0.2548 - 1109CDL2 H12X 4776 3.611 14.527 15.308 0.6601 0.7772 -0.5644 - 1109CDL2 H12Y 4777 3.617 14.673 15.404 0.9224 0.7380 1.1854 - 1109CDL2 CD13 4778 3.768 14.526 15.455 -0.1906 0.1114 0.1015 - 1109CDL2 H13X 4779 3.819 14.440 15.408 -0.9572 -0.0263 -0.4610 - 1109CDL2 H13Y 4780 3.854 14.591 15.483 1.0993 -1.2503 -0.7027 - 1109CDL2 CD14 4781 3.694 14.490 15.584 -0.3484 -0.1582 -0.0574 - 1109CDL2 H14X 4782 3.607 14.427 15.556 -0.2636 -0.3067 0.0113 - 1109CDL2 H14Y 4783 3.654 14.583 15.630 -1.1674 -0.4984 -0.0790 - 1109CDL2 CD15 4784 3.783 14.414 15.683 -0.3424 -0.5179 -0.3492 - 1109CDL2 H15X 4785 3.879 14.469 15.692 -0.7691 0.1474 0.1256 - 1109CDL2 H15Y 4786 3.798 14.309 15.652 -0.0562 -0.1941 -1.3137 - 1109CDL2 CD16 4787 3.731 14.412 15.827 -0.1513 -0.0719 -0.2674 - 1109CDL2 H16X 4788 3.738 14.509 15.879 0.6832 1.6242 -3.4919 - 1109CDL2 H16Y 4789 3.624 14.383 15.819 0.1552 -0.4059 -3.2065 - 1109CDL2 CD17 4790 3.788 14.304 15.919 -0.2984 -0.0843 -0.1820 - 1109CDL2 H17X 4791 3.733 14.313 16.015 0.6385 -1.2226 0.4602 - 1109CDL2 H17Y 4792 3.762 14.202 15.884 1.1665 0.4693 -2.9403 - 1109CDL2 CD18 4793 3.939 14.319 15.933 -0.2407 0.4449 -1.3932 - 1109CDL2 H18X 4794 3.975 14.223 15.974 0.2166 -0.2606 -3.4459 - 1109CDL2 H18Y 4795 3.957 14.408 15.997 -1.0307 0.6091 -1.3921 - 1109CDL2 H18Z 4796 3.999 14.338 15.841 1.3740 1.0723 -0.2187 - 1110CDL2 C3 4797 1.801 5.170 12.997 0.5472 0.2036 -0.2490 - 1110CDL2 HG31 4798 1.709 5.170 13.059 1.1725 1.2540 0.6922 - 1110CDL2 HG32 4799 1.862 5.094 13.049 -0.5409 -1.3617 -1.2305 - 1110CDL2 P3 4800 1.636 5.085 12.799 -0.3083 0.1097 0.0101 - 1110CDL2 OP33 4801 1.569 5.213 12.767 -0.0753 0.1566 -0.3065 - 1110CDL2 OP34 4802 1.645 4.986 12.689 -0.3834 0.0623 0.0436 - 1110CDL2 OP31 4803 1.777 5.120 12.865 -0.2495 -0.2524 0.0721 - 1110CDL2 OP32 4804 1.546 5.026 12.917 -0.2389 -0.4422 -0.2179 - 1110CDL2 C31 4805 1.587 4.914 12.997 0.2634 -0.3646 -0.3651 - 1110CDL2 H31J 4806 1.685 4.929 13.047 -0.4040 3.3624 -0.1247 - 1110CDL2 H31K 4807 1.590 4.831 12.923 1.3040 -0.4891 -0.1811 - 1110CDL2 C2 4808 1.867 5.309 13.004 0.2406 0.3387 -0.1485 - 1110CDL2 HG22 4809 1.913 5.315 13.105 -0.3444 1.1999 0.0760 - 1110CDL2 OG12 4810 1.971 5.299 12.908 0.3834 -0.2145 0.0536 - 1110CDL2 HO12 4811 1.942 5.226 12.853 0.2247 -0.0097 -0.1364 - 1110CDL2 C1 4812 1.768 5.425 12.980 -0.4102 -0.1300 0.2474 - 1110CDL2 HG11 4813 1.685 5.407 13.051 2.2062 -1.8328 2.9159 - 1110CDL2 HG12 4814 1.723 5.416 12.879 -0.3158 0.5518 0.1308 - 1110CDL2 P1 4815 1.775 5.690 12.967 -0.3471 -0.0592 -0.5188 - 1110CDL2 OP13 4816 1.663 5.682 12.871 -0.3801 -0.3439 -0.4558 - 1110CDL2 OP14 4817 1.885 5.774 12.915 -0.2380 0.0669 -0.0849 - 1110CDL2 OP11 4818 1.837 5.548 13.006 -0.4771 -0.0111 -0.1419 - 1110CDL2 OP12 4819 1.725 5.760 13.101 0.1234 -0.5408 -0.0915 - 1110CDL2 C11 4820 1.737 5.707 13.234 -0.5181 0.0143 0.1898 - 1110CDL2 H11J 4821 1.746 5.597 13.232 2.9841 0.3249 -1.3725 - 1110CDL2 H11K 4822 1.649 5.725 13.299 0.0480 0.3650 0.8566 - 1110CDL2 C12 4823 1.866 5.760 13.299 -0.3045 0.0164 -0.2465 - 1110CDL2 H12J 4824 1.946 5.714 13.237 -0.8395 -1.3882 0.0955 - 1110CDL2 O12 4825 1.887 5.703 13.429 -0.0401 0.0129 -0.2786 - 1110CDL2 CA1 4826 1.794 5.726 13.522 0.5621 0.5608 0.1761 - 1110CDL2 OA1 4827 1.700 5.804 13.514 -0.1194 -0.3371 -0.4334 - 1110CDL2 CA2 4828 1.809 5.639 13.647 -0.2610 0.1798 0.0120 - 1110CDL2 H2A 4829 1.834 5.539 13.608 -1.2094 0.7422 -2.0843 - 1110CDL2 H2B 4830 1.710 5.631 13.696 0.2913 0.8547 1.2401 - 1110CDL2 C13 4831 1.883 5.912 13.293 -0.2013 0.0157 0.0547 - 1110CDL2 H13J 4832 1.863 5.959 13.194 1.5409 -0.4005 -0.5060 - 1110CDL2 H13K 4833 1.822 5.972 13.365 -0.0931 -0.2921 0.4035 - 1110CDL2 O13 4834 2.022 5.936 13.316 -0.2851 0.3185 0.2563 - 1110CDL2 CB1 4835 2.072 5.932 13.439 0.0392 -0.6280 0.0937 - 1110CDL2 OB1 4836 2.009 5.942 13.543 -0.0311 0.0701 -0.0275 - 1110CDL2 CB2 4837 2.224 5.932 13.434 0.0406 -0.3133 0.1067 - 1110CDL2 H2D 4838 2.263 6.031 13.401 0.4256 0.5525 3.1403 - 1110CDL2 H2E 4839 2.255 5.866 13.350 -0.3341 -0.8276 0.3706 - 1110CDL2 C32 4840 1.478 4.904 13.105 0.3479 -0.0113 -0.2471 - 1110CDL2 H32J 4841 1.528 4.873 13.199 -0.6922 -1.2245 -0.0886 - 1110CDL2 O32 4842 1.385 4.800 13.075 0.1027 0.2074 -0.2468 - 1110CDL2 CC1 4843 1.430 4.674 13.083 -0.4516 0.0337 0.1485 - 1110CDL2 OC1 4844 1.547 4.639 13.083 -0.6572 -0.6536 0.0017 - 1110CDL2 CC2 4845 1.318 4.575 13.109 -0.7048 0.1261 -0.5703 - 1110CDL2 H2R 4846 1.243 4.578 13.028 -0.1813 1.4215 -0.9969 - 1110CDL2 H2S 4847 1.360 4.472 13.115 0.3989 0.7431 2.6043 - 1110CDL2 C33 4848 1.402 5.032 13.143 0.1677 -0.1120 -0.2723 - 1110CDL2 H33J 4849 1.350 5.065 13.051 -0.3792 -2.0024 -0.6452 - 1110CDL2 H33K 4850 1.329 5.013 13.225 -0.2986 0.0413 -0.6510 - 1110CDL2 O33 4851 1.491 5.141 13.171 -0.1024 -0.0882 0.4852 - 1110CDL2 CD1 4852 1.517 5.152 13.302 -0.5280 -0.0640 0.5758 - 1110CDL2 OD1 4853 1.472 5.078 13.387 0.1042 -0.5930 0.4414 - 1110CDL2 CD2 4854 1.603 5.274 13.332 0.0120 -0.3368 0.1335 - 1110CDL2 H2X 4855 1.639 5.313 13.234 -0.6583 -1.4041 -0.5438 - 1110CDL2 H2Y 4856 1.548 5.350 13.392 -0.4119 -0.1015 -0.5422 - 1110CDL2 CA3 4857 1.911 5.695 13.747 -0.4243 -0.1192 0.3472 - 1110CDL2 H3A 4858 2.004 5.730 13.697 -0.1003 0.5920 1.4651 - 1110CDL2 H3B 4859 1.929 5.612 13.819 -1.0919 -1.2119 -0.7209 - 1110CDL2 CA4 4860 1.856 5.801 13.842 -0.3841 0.0072 0.2301 - 1110CDL2 H4A 4861 1.761 5.767 13.887 -0.4663 -0.6707 -0.4571 - 1110CDL2 H4B 4862 1.828 5.894 13.788 -2.7381 -0.6193 0.3647 - 1110CDL2 CA5 4863 1.959 5.822 13.954 0.2185 0.1546 -0.3515 - 1110CDL2 H5A 4864 2.063 5.819 13.915 0.4058 -0.3520 0.1921 - 1110CDL2 H5B 4865 1.953 5.741 14.030 0.2707 0.6621 0.1945 - 1110CDL2 CA6 4866 1.948 5.954 14.029 0.0572 0.0940 -0.2657 - 1110CDL2 H6A 4867 1.927 6.033 13.953 0.7848 2.3442 1.8330 - 1110CDL2 H6B 4868 2.043 5.969 14.085 -0.5234 0.6149 0.5798 - 1110CDL2 CA7 4869 1.833 5.964 14.129 0.3213 0.3417 0.0138 - 1110CDL2 H7A 4870 1.831 5.880 14.203 -0.2947 -0.4765 -0.9354 - 1110CDL2 H7B 4871 1.743 5.953 14.065 0.6182 2.7411 -0.8260 - 1110CDL2 CA8 4872 1.809 6.096 14.204 -0.4129 0.2018 0.0300 - 1110CDL2 H8A 4873 1.903 6.121 14.258 0.1351 -0.8510 -0.4213 - 1110CDL2 H8B 4874 1.798 6.176 14.128 1.1977 1.3999 1.0436 - 1110CDL2 CA9 4875 1.689 6.088 14.293 -0.2895 0.2029 0.1992 - 1110CDL2 H9A 4876 1.595 6.061 14.241 1.2002 -3.3080 -0.7377 - 1110CDL2 CA10 4877 1.690 6.084 14.427 -0.4906 -0.5605 0.1780 - 1110CDL2 H10A 4878 1.587 6.094 14.466 -0.7537 -1.6939 -0.2330 - 1110CDL2 CA11 4879 1.809 6.097 14.518 -0.6898 -0.0259 0.3575 - 1110CDL2 H11A 4880 1.783 6.057 14.618 -1.2970 -3.4499 -1.1633 - 1110CDL2 H11B 4881 1.902 6.055 14.475 -0.4422 -0.8992 1.7586 - 1110CDL2 CA12 4882 1.836 6.246 14.542 0.3512 -0.0548 -0.6182 - 1110CDL2 H12A 4883 1.899 6.286 14.460 0.4137 2.7339 0.7920 - 1110CDL2 H12B 4884 1.740 6.297 14.561 -0.4559 -1.3532 -1.2299 - 1110CDL2 CA13 4885 1.912 6.263 14.674 0.0360 0.4567 -0.5000 - 1110CDL2 H13A 4886 1.995 6.192 14.688 -0.3775 0.3697 1.6265 - 1110CDL2 H13B 4887 1.844 6.240 14.759 0.3071 1.5867 0.0283 - 1110CDL2 CA14 4888 1.963 6.406 14.695 0.1253 0.3794 -0.1834 - 1110CDL2 H14A 4889 2.014 6.443 14.603 1.1910 -0.6980 -0.0372 - 1110CDL2 H14B 4890 1.881 6.479 14.715 0.4158 0.8737 -0.7882 - 1110CDL2 CA15 4891 2.059 6.406 14.813 -0.5419 0.0159 0.3506 - 1110CDL2 H15A 4892 1.996 6.386 14.902 -1.5148 0.0690 -0.3319 - 1110CDL2 H15B 4893 2.131 6.322 14.807 -1.0543 -0.3456 -0.6146 - 1110CDL2 CA16 4894 2.122 6.543 14.842 -0.5535 0.0835 0.0631 - 1110CDL2 H16A 4895 2.169 6.591 14.754 -0.4733 1.2437 0.7351 - 1110CDL2 H16B 4896 2.041 6.612 14.873 0.3600 1.3795 -0.4161 - 1110CDL2 CA17 4897 2.237 6.530 14.942 -0.2187 0.3840 -0.2815 - 1110CDL2 H17A 4898 2.204 6.480 15.036 0.1005 1.0708 0.1956 - 1110CDL2 H17B 4899 2.317 6.470 14.893 -0.0467 -0.2633 0.7984 - 1110CDL2 CA18 4900 2.292 6.668 14.977 0.3389 -0.0641 0.6573 - 1110CDL2 H18A 4901 2.328 6.719 14.885 1.5419 -1.3479 0.4230 - 1110CDL2 H18B 4902 2.378 6.661 15.046 -1.1274 1.5573 2.6778 - 1110CDL2 H18C 4903 2.210 6.721 15.030 -0.3291 -0.8411 0.4007 - 1110CDL2 CB3 4904 2.297 5.890 13.562 0.2666 -0.6482 -0.1453 - 1110CDL2 H3D 4905 2.400 5.854 13.540 0.5504 -1.2560 2.2340 - 1110CDL2 H3E 4906 2.256 5.796 13.606 -1.0629 1.1417 2.4340 - 1110CDL2 CB4 4907 2.283 5.989 13.677 -0.3560 -0.3370 -0.4695 - 1110CDL2 H4D 4908 2.330 6.084 13.643 -0.6164 0.1510 0.5334 - 1110CDL2 H4E 4909 2.179 6.018 13.702 -1.4731 -3.7725 -1.0709 - 1110CDL2 CB5 4910 2.349 5.938 13.805 -0.7338 -0.2683 -0.2563 - 1110CDL2 H5D 4911 2.288 5.860 13.855 -2.5221 0.6150 -1.0666 - 1110CDL2 H5E 4912 2.450 5.892 13.791 0.2082 1.7352 -0.1439 - 1110CDL2 CB6 4913 2.362 6.040 13.918 0.5458 0.2657 -0.8768 - 1110CDL2 H6D 4914 2.443 6.116 13.906 1.0893 -0.3648 -1.2095 - 1110CDL2 H6E 4915 2.262 6.089 13.923 0.7754 0.9857 -3.3148 - 1110CDL2 CB7 4916 2.394 5.977 14.054 -1.2657 1.1811 -0.0158 - 1110CDL2 H7D 4917 2.311 5.906 14.072 -0.4282 0.9257 2.8096 - 1110CDL2 H7E 4918 2.488 5.917 14.060 -1.3002 0.9057 -2.1798 - 1110CDL2 CB8 4919 2.413 6.076 14.169 -0.1982 -0.0012 0.8322 - 1110CDL2 H8D 4920 2.475 6.023 14.244 0.3385 -0.0531 0.3537 - 1110CDL2 H8E 4921 2.482 6.148 14.119 -2.1423 1.4840 0.2631 - 1110CDL2 CB9 4922 2.299 6.142 14.240 -0.3201 0.6188 0.0688 - 1110CDL2 H9D 4923 2.270 6.239 14.198 -0.9787 -0.3215 -1.6688 - 1110CDL2 CB10 4924 2.242 6.112 14.358 -0.3489 -0.1349 -0.1260 - 1110CDL2 H10D 4925 2.170 6.176 14.410 -0.3097 0.1569 -0.4418 - 1110CDL2 CB11 4926 2.274 5.987 14.436 -0.4433 0.0819 0.2667 - 1110CDL2 H11D 4927 2.191 5.928 14.480 1.4668 -0.4113 3.2485 - 1110CDL2 H11E 4928 2.324 5.914 14.369 -2.0776 -0.0359 -0.8267 - 1110CDL2 CB12 4929 2.362 6.025 14.555 -0.0462 -0.3971 0.1190 - 1110CDL2 H12D 4930 2.425 6.115 14.537 -3.6744 2.3790 1.2595 - 1110CDL2 H12E 4931 2.436 5.943 14.570 -0.9396 -0.7290 2.7910 - 1110CDL2 CB13 4932 2.278 6.043 14.681 -0.1667 -0.0862 -0.0065 - 1110CDL2 H13D 4933 2.180 6.086 14.649 0.2821 -1.6523 -3.5549 - 1110CDL2 H13E 4934 2.252 5.952 14.739 -2.2559 0.5113 -0.0045 - 1110CDL2 CB14 4935 2.350 6.143 14.772 0.1025 -0.2127 -0.0770 - 1110CDL2 H14D 4936 2.460 6.125 14.775 0.4465 1.9886 0.3771 - 1110CDL2 H14E 4937 2.338 6.244 14.729 1.1154 -0.8293 -1.8222 - 1110CDL2 CB15 4938 2.326 6.134 14.923 0.9141 0.2849 0.0848 - 1110CDL2 H15D 4939 2.229 6.183 14.944 -0.3787 -2.7283 1.0722 - 1110CDL2 H15E 4940 2.392 6.208 14.974 -2.4001 2.1131 1.7630 - 1110CDL2 CB16 4941 2.346 5.997 14.987 0.4845 0.2016 0.0406 - 1110CDL2 H16D 4942 2.456 5.983 14.986 0.5455 0.7879 -1.1784 - 1110CDL2 H16E 4943 2.291 5.916 14.935 0.0240 -0.4986 1.5930 - 1110CDL2 CB17 4944 2.315 6.005 15.137 -0.1908 -0.6900 -0.0568 - 1110CDL2 H17D 4945 2.215 6.053 15.142 -0.3123 -0.9011 -0.4519 - 1110CDL2 H17E 4946 2.392 6.074 15.177 0.0960 -0.5331 -0.8880 - 1110CDL2 CB18 4947 2.340 5.866 15.196 0.1313 -0.6136 -0.0036 - 1110CDL2 H18D 4948 2.314 5.870 15.304 2.3468 5.1889 0.3545 - 1110CDL2 H18E 4949 2.439 5.819 15.179 1.0209 1.9437 -2.0135 - 1110CDL2 H18F 4950 2.271 5.795 15.146 0.2607 0.8366 -2.2643 - 1110CDL2 CC3 4951 1.245 4.599 13.242 0.3184 0.3413 -0.0367 - 1110CDL2 H3R 4952 1.201 4.701 13.235 -0.1150 0.1604 0.0317 - 1110CDL2 H3S 4953 1.150 4.541 13.248 1.1299 -0.8094 1.5329 - 1110CDL2 CC4 4954 1.323 4.570 13.370 -0.2328 -0.2115 0.1684 - 1110CDL2 H4R 4955 1.251 4.548 13.451 1.3057 -0.2586 1.5330 - 1110CDL2 H4S 4956 1.375 4.474 13.352 -1.7692 -0.7887 -1.2362 - 1110CDL2 CC5 4957 1.423 4.673 13.423 -0.5035 0.1439 -0.0141 - 1110CDL2 H5R 4958 1.362 4.765 13.441 -0.5741 0.3559 -1.3192 - 1110CDL2 H5S 4959 1.496 4.700 13.344 0.1601 -2.9499 -0.4672 - 1110CDL2 CC6 4960 1.497 4.625 13.548 -0.5734 0.6354 0.2178 - 1110CDL2 H6R 4961 1.519 4.517 13.537 0.7944 0.5397 3.8498 - 1110CDL2 H6S 4962 1.427 4.639 13.634 -1.5032 -0.8895 -0.2816 - 1110CDL2 CC7 4963 1.631 4.691 13.578 -0.2742 0.1467 -0.0560 - 1110CDL2 H7R 4964 1.710 4.665 13.505 -0.8556 1.9972 -1.3257 - 1110CDL2 H7S 4965 1.658 4.652 13.679 3.1746 -2.0347 -1.8148 - 1110CDL2 CC8 4966 1.620 4.844 13.586 -0.0013 0.1613 0.0458 - 1110CDL2 H8R 4967 1.722 4.885 13.602 0.4430 -0.9584 0.1463 - 1110CDL2 H8S 4968 1.589 4.880 13.486 -1.1921 -0.8957 0.0294 - 1110CDL2 CC9 4969 1.528 4.892 13.694 0.0410 -0.1173 0.2094 - 1110CDL2 H9R 4970 1.437 4.941 13.656 -0.8499 -2.7990 -1.2132 - 1110CDL2 CC10 4971 1.537 4.879 13.827 -0.7557 -0.4942 0.2272 - 1110CDL2 H10R 4972 1.462 4.924 13.895 -1.3275 -3.2002 1.3899 - 1110CDL2 CC11 4973 1.645 4.809 13.904 -0.0600 0.1686 -0.1465 - 1110CDL2 H11R 4974 1.692 4.871 13.984 -3.2664 1.6581 0.5928 - 1110CDL2 H11S 4975 1.734 4.775 13.847 0.0299 -0.0884 0.1441 - 1110CDL2 CC12 4976 1.578 4.694 13.979 0.4438 0.1002 0.2057 - 1110CDL2 H12R 4977 1.514 4.636 13.908 -2.0472 2.6670 0.3857 - 1110CDL2 H12S 4978 1.523 4.742 14.062 -0.2989 0.9974 -0.7895 - 1110CDL2 CC13 4979 1.662 4.594 14.059 0.1045 -0.1900 0.2057 - 1110CDL2 H13R 4980 1.724 4.527 13.996 -1.6268 0.0695 -1.8015 - 1110CDL2 H13S 4981 1.587 4.534 14.114 -0.6689 0.7832 0.2147 - 1110CDL2 CC14 4982 1.751 4.663 14.162 0.0261 0.0007 0.1337 - 1110CDL2 H14R 4983 1.815 4.589 14.215 0.9542 -0.2508 -1.3252 - 1110CDL2 H14S 4984 1.823 4.726 14.106 -2.0780 2.0566 -0.2660 - 1110CDL2 CC15 4985 1.675 4.746 14.266 -0.2275 -0.3229 0.2054 - 1110CDL2 H15R 4986 1.592 4.685 14.308 -0.3424 -1.6096 -1.8770 - 1110CDL2 H15S 4987 1.617 4.834 14.230 1.8808 1.0209 0.0837 - 1110CDL2 CC16 4988 1.764 4.781 14.385 -0.0562 0.0838 -0.0457 - 1110CDL2 H16R 4989 1.800 4.695 14.444 0.8619 -0.8517 -1.9518 - 1110CDL2 H16S 4990 1.857 4.825 14.342 1.7931 -3.0818 0.7373 - 1110CDL2 CC17 4991 1.693 4.864 14.493 0.3381 -0.0352 0.3116 - 1110CDL2 H17R 4992 1.613 4.797 14.531 0.6292 -1.0883 -0.9013 - 1110CDL2 H17S 4993 1.646 4.958 14.458 -1.8071 -0.6757 1.4675 - 1110CDL2 CC18 4994 1.784 4.899 14.610 0.7333 0.2868 -0.0949 - 1110CDL2 H18R 4995 1.863 4.970 14.575 3.1768 -2.7921 -0.8470 - 1110CDL2 H18S 4996 1.733 4.949 14.695 0.9118 0.5261 -0.1276 - 1110CDL2 H18T 4997 1.830 4.805 14.648 0.1837 0.3858 0.8135 - 1110CDL2 CD3 4998 1.729 5.240 13.411 -0.1387 -0.1526 0.4553 - 1110CDL2 H3X 4999 1.777 5.146 13.374 1.5034 0.9841 -0.3094 - 1110CDL2 H3Y 5000 1.804 5.319 13.389 -2.4960 2.2337 0.9950 - 1110CDL2 CD4 5001 1.708 5.223 13.562 -0.3264 0.8070 0.5301 - 1110CDL2 H4X 5002 1.627 5.150 13.584 1.2119 -1.0398 0.1070 - 1110CDL2 H4Y 5003 1.675 5.314 13.616 1.8055 0.8288 1.7751 - 1110CDL2 CD5 5004 1.838 5.177 13.627 -0.6103 -0.0363 0.4938 - 1110CDL2 H5X 5005 1.864 5.075 13.589 -0.0887 0.5259 -0.6736 - 1110CDL2 H5Y 5006 1.922 5.247 13.608 -0.9673 -0.3023 -2.0444 - 1110CDL2 CD6 5007 1.821 5.162 13.778 0.0727 -0.0602 0.5833 - 1110CDL2 H6X 5008 1.843 5.263 13.817 0.6079 0.0575 -0.0111 - 1110CDL2 H6Y 5009 1.715 5.136 13.798 0.7897 -2.7132 1.0139 - 1110CDL2 CD7 5010 1.917 5.062 13.843 -0.1373 -0.6090 0.0395 - 1110CDL2 H7X 5011 1.872 4.960 13.839 -1.6646 -0.0111 1.8388 - 1110CDL2 H7Y 5012 2.008 5.045 13.783 -0.7717 -1.4633 -0.6994 - 1110CDL2 CD8 5013 1.962 5.093 13.986 0.4871 -0.3476 -0.2229 - 1110CDL2 H8X 5014 2.003 5.196 13.975 -3.3287 0.9913 -1.9152 - 1110CDL2 H8Y 5015 2.047 5.028 14.015 0.3643 -0.2410 0.3647 - 1110CDL2 CD9 5016 1.846 5.091 14.080 0.5815 0.1546 -0.0866 - 1110CDL2 H9X 5017 1.752 5.052 14.036 1.6949 -2.0444 -0.5206 - 1110CDL2 CD10 5018 1.849 5.108 14.213 0.3454 -0.1187 -0.0470 - 1110CDL2 H10X 5019 1.751 5.105 14.263 -0.2533 -0.4626 -1.2519 - 1110CDL2 CD11 5020 1.970 5.157 14.287 0.0211 0.3290 0.1873 - 1110CDL2 H11X 5021 1.967 5.137 14.397 -3.5577 0.9760 0.2131 - 1110CDL2 H11Y 5022 2.051 5.093 14.247 1.5823 2.2144 0.2689 - 1110CDL2 CD12 5023 1.989 5.309 14.276 -0.0758 0.3513 0.3029 - 1110CDL2 H12X 5024 2.094 5.333 14.250 0.1680 0.8229 1.7059 - 1110CDL2 H12Y 5025 1.931 5.343 14.188 3.6888 3.8502 -0.8540 - 1110CDL2 CD13 5026 1.946 5.392 14.397 -0.1277 0.2936 0.3134 - 1110CDL2 H13X 5027 1.837 5.374 14.410 0.1133 -0.7328 0.9150 - 1110CDL2 H13Y 5028 2.012 5.352 14.476 0.8338 -2.0267 -1.6538 - 1110CDL2 CD14 5029 1.984 5.539 14.378 -0.5018 0.2864 -0.4996 - 1110CDL2 H14X 5030 2.083 5.540 14.327 -0.4046 -0.8432 -0.3197 - 1110CDL2 H14Y 5031 1.915 5.592 14.308 -0.5592 -0.4706 -1.0201 - 1110CDL2 CD15 5032 1.999 5.627 14.502 0.0889 -0.4306 -0.0656 - 1110CDL2 H15X 5033 2.065 5.711 14.470 0.4972 -0.7968 -0.1795 - 1110CDL2 H15Y 5034 1.904 5.680 14.524 -0.8614 -1.6865 -1.1552 - 1110CDL2 CD16 5035 2.055 5.562 14.628 0.6188 0.0132 -0.0617 - 1110CDL2 H16X 5036 1.982 5.484 14.660 -0.3107 0.8121 -0.2236 - 1110CDL2 H16Y 5037 2.155 5.517 14.610 0.3555 -0.9073 0.7335 - 1110CDL2 CD17 5038 2.067 5.667 14.738 -0.4731 -0.2693 0.3244 - 1110CDL2 H17X 5039 1.970 5.719 14.758 0.3908 1.9424 -1.2463 - 1110CDL2 H17Y 5040 2.124 5.756 14.705 0.5262 -1.9732 -2.4841 - 1110CDL2 CD18 5041 2.129 5.609 14.866 0.0201 -0.1507 0.1373 - 1110CDL2 H18X 5042 2.161 5.693 14.931 1.1426 -0.3724 -0.1296 - 1110CDL2 H18Y 5043 2.055 5.546 14.920 -1.1143 -0.0348 -1.2530 - 1110CDL2 H18Z 5044 2.218 5.547 14.847 -0.3096 -0.3372 -0.8199 - 1111CDL2 C3 5045 3.212 8.714 13.197 -0.4404 -0.5942 -0.1066 - 1111CDL2 HG31 5046 3.209 8.677 13.302 -0.3395 0.0858 0.1346 - 1111CDL2 HG32 5047 3.157 8.811 13.199 -0.2459 -0.5042 0.8844 - 1111CDL2 P3 5048 3.416 8.826 13.069 -0.2376 0.1233 -0.2864 - 1111CDL2 OP33 5049 3.515 8.765 12.976 0.2252 -0.0559 0.3289 - 1111CDL2 OP34 5050 3.309 8.906 13.006 -0.0579 0.4660 -0.1619 - 1111CDL2 OP31 5051 3.351 8.717 13.166 -0.4605 0.4155 -0.1095 - 1111CDL2 OP32 5052 3.489 8.927 13.170 -0.0561 -0.1623 -0.1252 - 1111CDL2 C31 5053 3.541 8.867 13.289 -0.2069 0.2987 0.1695 - 1111CDL2 H31J 5054 3.645 8.896 13.314 -0.5898 2.0064 -0.1931 - 1111CDL2 H31K 5055 3.547 8.757 13.296 -1.4525 0.1651 -0.7897 - 1111CDL2 C2 5056 3.133 8.618 13.106 -0.1840 -0.2392 -0.6921 - 1111CDL2 HG22 5057 3.146 8.668 13.007 1.1056 -1.1801 -1.0015 - 1111CDL2 OG12 5058 3.002 8.615 13.160 0.1334 0.1676 0.1020 - 1111CDL2 HO12 5059 2.997 8.543 13.222 2.3171 1.5841 1.9477 - 1111CDL2 C1 5060 3.190 8.476 13.092 -0.0544 -0.2478 -0.0919 - 1111CDL2 HG11 5061 3.292 8.482 13.049 0.4938 -1.2085 1.0952 - 1111CDL2 HG12 5062 3.129 8.423 13.015 0.4967 -0.0787 -0.6361 - 1111CDL2 P1 5063 3.184 8.237 13.205 0.1568 0.0069 -0.1677 - 1111CDL2 OP13 5064 3.260 8.187 13.088 -0.5057 -0.3326 -0.4591 - 1111CDL2 OP14 5065 3.041 8.203 13.218 0.0138 0.4905 -0.5019 - 1111CDL2 OP11 5066 3.191 8.397 13.211 -0.1560 0.0090 0.0864 - 1111CDL2 OP12 5067 3.255 8.191 13.340 -0.0269 -0.4090 -0.2139 - 1111CDL2 C11 5068 3.195 8.117 13.447 -0.3229 0.3085 0.1120 - 1111CDL2 H11J 5069 3.202 8.008 13.430 2.9774 0.4427 0.6342 - 1111CDL2 H11K 5070 3.088 8.148 13.448 -0.3822 0.2366 -2.1540 - 1111CDL2 C12 5071 3.260 8.155 13.581 0.0283 0.0225 0.0326 - 1111CDL2 H12J 5072 3.284 8.263 13.573 2.3199 -0.4464 0.4836 - 1111CDL2 O12 5073 3.378 8.075 13.594 -0.0554 -0.0866 0.1088 - 1111CDL2 CA1 5074 3.488 8.146 13.620 0.0197 -0.0467 -0.3099 - 1111CDL2 OA1 5075 3.490 8.266 13.640 -0.4049 -0.1325 0.2631 - 1111CDL2 CA2 5076 3.604 8.049 13.632 -0.0842 -0.1160 0.1453 - 1111CDL2 H2A 5077 3.572 7.958 13.687 0.5504 0.7183 1.9031 - 1111CDL2 H2B 5078 3.635 8.023 13.528 -2.1794 2.0375 -1.0316 - 1111CDL2 C13 5079 3.165 8.134 13.700 0.1277 -0.2351 0.0543 - 1111CDL2 H13J 5080 3.227 8.142 13.792 -0.4519 -1.5137 0.5504 - 1111CDL2 H13K 5081 3.093 8.217 13.710 0.8326 0.3158 0.5275 - 1111CDL2 O13 5082 3.098 8.008 13.689 -0.0004 -0.1332 -0.3737 - 1111CDL2 CB1 5083 2.970 8.004 13.728 -0.0068 -0.2940 -0.4060 - 1111CDL2 OB1 5084 2.912 8.091 13.792 0.3163 -0.5084 0.1676 - 1111CDL2 CB2 5085 2.926 7.861 13.704 0.4027 -0.5735 0.4807 - 1111CDL2 H2D 5086 2.889 7.854 13.600 -1.0699 -0.7692 1.0131 - 1111CDL2 H2E 5087 3.015 7.795 13.718 -0.3071 -2.2652 -2.7909 - 1111CDL2 C32 5088 3.453 8.904 13.410 0.1586 0.2604 0.4399 - 1111CDL2 H32J 5089 3.351 8.918 13.370 0.8635 1.8156 -0.8279 - 1111CDL2 O32 5090 3.505 9.025 13.466 0.4078 0.0554 0.6543 - 1111CDL2 CC1 5091 3.445 9.085 13.569 -0.0631 -0.0507 0.4406 - 1111CDL2 OC1 5092 3.345 9.050 13.630 -0.4134 0.7078 0.3097 - 1111CDL2 CC2 5093 3.535 9.198 13.615 0.2877 -0.1781 0.0614 - 1111CDL2 H2R 5094 3.470 9.287 13.635 -1.8674 -1.9905 1.2044 - 1111CDL2 H2S 5095 3.611 9.220 13.538 -0.1301 -0.2962 -0.3845 - 1111CDL2 C33 5096 3.445 8.792 13.516 -0.5107 0.3061 0.4483 - 1111CDL2 H33J 5097 3.417 8.696 13.469 2.2163 -1.1759 1.7963 - 1111CDL2 H33K 5098 3.357 8.814 13.579 -1.8184 -0.4509 -1.1311 - 1111CDL2 O33 5099 3.569 8.780 13.586 -0.2419 0.5139 0.0076 - 1111CDL2 CD1 5100 3.581 8.760 13.718 -0.2542 -0.0010 -0.0727 - 1111CDL2 OD1 5101 3.686 8.774 13.778 -0.2982 -0.5670 0.1318 - 1111CDL2 CD2 5102 3.454 8.710 13.785 -0.4713 0.9031 0.1779 - 1111CDL2 H2X 5103 3.412 8.624 13.728 0.4939 0.6651 -0.1726 - 1111CDL2 H2Y 5104 3.381 8.794 13.783 0.8104 2.0108 -0.0741 - 1111CDL2 CA3 5105 3.725 8.106 13.707 0.0886 -0.0309 -0.1948 - 1111CDL2 H3A 5106 3.790 8.016 13.711 -0.6776 -0.5209 1.0952 - 1111CDL2 H3B 5107 3.774 8.188 13.651 0.0338 -1.0149 -1.6999 - 1111CDL2 CA4 5108 3.692 8.144 13.851 0.3611 -0.3585 -0.0436 - 1111CDL2 H4A 5109 3.650 8.246 13.852 1.3660 0.0715 -0.8801 - 1111CDL2 H4B 5110 3.787 8.155 13.908 1.5698 -1.6625 -1.7994 - 1111CDL2 CA5 5111 3.592 8.055 13.925 0.5333 -0.2459 0.3102 - 1111CDL2 H5A 5112 3.495 8.081 13.877 1.1146 0.7006 -0.3531 - 1111CDL2 H5B 5113 3.599 7.945 13.918 0.3515 -0.2866 0.6421 - 1111CDL2 CA6 5114 3.584 8.084 14.075 -0.6440 -0.1811 0.2487 - 1111CDL2 H6A 5115 3.597 8.195 14.077 -0.4484 -0.2333 3.3001 - 1111CDL2 H6B 5116 3.483 8.059 14.113 1.2540 -2.1214 4.1227 - 1111CDL2 CA7 5117 3.691 8.012 14.157 -0.3480 0.0557 0.0629 - 1111CDL2 H7A 5118 3.789 8.064 14.149 -0.7237 0.2461 -3.2426 - 1111CDL2 H7B 5119 3.705 7.908 14.121 -0.3255 0.0163 0.1967 - 1111CDL2 CA8 5120 3.666 8.004 14.308 -0.0191 0.0286 0.1238 - 1111CDL2 H8A 5121 3.645 8.105 14.349 -1.4149 -0.8594 1.6262 - 1111CDL2 H8B 5122 3.758 7.964 14.357 0.7226 1.2600 -0.2623 - 1111CDL2 CA9 5123 3.556 7.909 14.346 0.1731 -0.2071 0.0818 - 1111CDL2 H9A 5124 3.469 7.944 14.403 0.0870 -0.5128 0.1375 - 1111CDL2 CA10 5125 3.572 7.781 14.309 -0.3038 -0.2803 0.1280 - 1111CDL2 H10A 5126 3.671 7.760 14.266 -0.4148 -0.1891 -0.1748 - 1111CDL2 CA11 5127 3.480 7.670 14.351 -0.4223 -0.3727 -0.3887 - 1111CDL2 H11A 5128 3.375 7.706 14.358 -0.2541 0.2278 -0.9158 - 1111CDL2 H11B 5129 3.485 7.584 14.281 0.9760 -1.4025 0.9782 - 1111CDL2 CA12 5130 3.522 7.615 14.487 0.2430 -0.3989 -0.5935 - 1111CDL2 H12A 5131 3.622 7.568 14.484 0.9134 1.0007 -0.1604 - 1111CDL2 H12B 5132 3.526 7.703 14.554 -1.1297 0.9954 -2.3302 - 1111CDL2 CA13 5133 3.427 7.510 14.546 0.2473 -0.0147 0.0808 - 1111CDL2 H13A 5134 3.326 7.551 14.563 0.0544 -0.5901 0.3275 - 1111CDL2 H13B 5135 3.423 7.419 14.483 -1.1217 0.3076 -0.2965 - 1111CDL2 CA14 5136 3.471 7.459 14.684 0.0598 -0.2101 0.0801 - 1111CDL2 H14A 5137 3.457 7.349 14.695 -1.8357 -0.2388 -2.5395 - 1111CDL2 H14B 5138 3.580 7.480 14.695 0.0905 0.2382 -1.0628 - 1111CDL2 CA15 5139 3.401 7.529 14.800 -0.0953 0.1136 -0.2172 - 1111CDL2 H15A 5140 3.369 7.635 14.784 -0.9724 0.1410 1.6943 - 1111CDL2 H15B 5141 3.469 7.533 14.887 0.3212 -0.4951 -0.5170 - 1111CDL2 CA16 5142 3.268 7.465 14.842 -0.0563 0.3861 0.3107 - 1111CDL2 H16A 5143 3.192 7.537 14.880 -0.2916 0.8014 -0.9508 - 1111CDL2 H16B 5144 3.217 7.438 14.748 0.7082 -0.3330 0.1112 - 1111CDL2 CA17 5145 3.287 7.342 14.930 -0.1460 0.0642 -0.1137 - 1111CDL2 H17A 5146 3.327 7.366 15.031 1.4848 -1.2169 -0.4530 - 1111CDL2 H17B 5147 3.363 7.274 14.886 -0.9503 0.1970 -1.7101 - 1111CDL2 CA18 5148 3.160 7.259 14.950 0.0263 -0.2981 -0.4852 - 1111CDL2 H18A 5149 3.182 7.164 15.004 -2.1806 -0.9697 -0.7465 - 1111CDL2 H18B 5150 3.108 7.247 14.853 0.5689 -1.8581 -0.5914 - 1111CDL2 H18C 5151 3.089 7.313 15.016 -2.3504 -2.2710 -1.4102 - 1111CDL2 CB3 5152 2.824 7.816 13.809 0.3327 -0.8556 0.2779 - 1111CDL2 H3D 5153 2.810 7.888 13.892 0.4708 0.5388 -0.9047 - 1111CDL2 H3E 5154 2.872 7.734 13.867 -2.4385 -2.2142 0.6819 - 1111CDL2 CB4 5155 2.696 7.754 13.755 -0.3956 0.6862 0.2388 - 1111CDL2 H4D 5156 2.711 7.664 13.691 -0.1042 0.4590 0.6212 - 1111CDL2 H4E 5157 2.645 7.837 13.702 -0.4654 0.4542 -0.0587 - 1111CDL2 CB5 5158 2.606 7.704 13.868 0.6862 -0.2597 0.6802 - 1111CDL2 H5D 5159 2.672 7.645 13.935 1.5328 0.1050 0.1702 - 1111CDL2 H5E 5160 2.575 7.794 13.926 -1.7878 -0.5623 -0.1783 - 1111CDL2 CB6 5161 2.484 7.621 13.828 0.3743 -0.0283 1.1598 - 1111CDL2 H6D 5162 2.425 7.674 13.750 0.2288 -3.3014 -0.9488 - 1111CDL2 H6E 5163 2.514 7.524 13.785 0.8296 0.8862 -0.5772 - 1111CDL2 CB7 5164 2.390 7.584 13.944 -0.0761 -0.2204 0.7360 - 1111CDL2 H7D 5165 2.443 7.522 14.019 -0.3802 0.9584 1.9256 - 1111CDL2 H7E 5166 2.313 7.518 13.899 1.1064 -1.9868 1.2893 - 1111CDL2 CB8 5167 2.323 7.694 14.026 -0.1692 0.5425 -0.3594 - 1111CDL2 H8D 5168 2.267 7.655 14.113 0.9113 0.9938 0.5386 - 1111CDL2 H8E 5169 2.397 7.765 14.069 1.0676 -0.4579 -0.8200 - 1111CDL2 CB9 5170 2.233 7.771 13.934 0.2552 0.9099 -0.4761 - 1111CDL2 H9D 5171 2.254 7.877 13.913 0.6410 1.3958 2.2745 - 1111CDL2 CB10 5172 2.116 7.725 13.888 0.1811 0.2435 0.3846 - 1111CDL2 H10D 5173 2.056 7.772 13.808 -1.0698 0.5363 1.4842 - 1111CDL2 CB11 5174 2.051 7.596 13.927 0.0967 -0.0456 -0.6848 - 1111CDL2 H11D 5175 2.097 7.566 14.024 -4.1323 1.3659 1.7999 - 1111CDL2 H11E 5176 2.073 7.518 13.851 -0.1772 -1.6225 0.8073 - 1111CDL2 CB12 5177 1.900 7.619 13.941 0.1956 0.8621 -1.2018 - 1111CDL2 H12D 5178 1.866 7.534 14.003 1.1402 0.6241 -1.0055 - 1111CDL2 H12E 5179 1.845 7.604 13.846 -1.1618 -2.0581 0.0453 - 1111CDL2 CB13 5180 1.855 7.755 13.996 -0.3696 0.2962 -0.2739 - 1111CDL2 H13D 5181 1.915 7.843 13.966 1.5409 -1.0415 -0.4379 - 1111CDL2 H13E 5182 1.755 7.785 13.959 -0.9725 -3.9728 -2.2111 - 1111CDL2 CB14 5183 1.847 7.754 14.149 -1.0483 0.2306 -0.3151 - 1111CDL2 H14D 5184 1.842 7.861 14.178 -1.6534 0.4604 -1.2684 - 1111CDL2 H14E 5185 1.943 7.709 14.181 -0.0504 3.5359 1.3670 - 1111CDL2 CB15 5186 1.742 7.672 14.224 0.4513 -1.5472 -0.1664 - 1111CDL2 H15D 5187 1.686 7.600 14.161 -1.4758 -0.9474 0.8597 - 1111CDL2 H15E 5188 1.658 7.742 14.243 0.2548 -2.8934 4.2179 - 1111CDL2 CB16 5189 1.770 7.620 14.366 0.3200 0.3744 0.5545 - 1111CDL2 H16D 5190 1.858 7.662 14.419 1.4674 -1.0053 -0.2498 - 1111CDL2 H16E 5191 1.797 7.515 14.344 -1.7525 -0.4778 2.0746 - 1111CDL2 CB17 5192 1.656 7.599 14.465 -0.1037 1.3059 0.2689 - 1111CDL2 H17D 5193 1.595 7.692 14.463 0.1018 1.4466 0.4156 - 1111CDL2 H17E 5194 1.593 7.510 14.443 0.3075 1.1882 -0.4214 - 1111CDL2 CB18 5195 1.709 7.593 14.608 0.1456 0.5171 0.1430 - 1111CDL2 H18D 5196 1.633 7.569 14.686 1.4939 3.2467 2.3191 - 1111CDL2 H18E 5197 1.798 7.527 14.611 0.3979 0.8200 -0.6499 - 1111CDL2 H18F 5198 1.744 7.694 14.637 1.7530 -0.3273 1.1737 - 1111CDL2 CC3 5199 3.609 9.157 13.743 0.0928 0.3488 0.3454 - 1111CDL2 H3R 5200 3.703 9.216 13.751 -0.8152 2.4065 -3.4438 - 1111CDL2 H3S 5201 3.642 9.052 13.742 -1.1940 -0.0712 1.4071 - 1111CDL2 CC4 5202 3.523 9.187 13.866 -0.0812 0.1688 0.2597 - 1111CDL2 H4R 5203 3.427 9.136 13.843 -1.2257 2.1224 0.6707 - 1111CDL2 H4S 5204 3.499 9.296 13.872 -1.5058 -0.0792 -0.7960 - 1111CDL2 CC5 5205 3.578 9.132 13.997 -0.3507 -0.7282 -0.0029 - 1111CDL2 H5R 5206 3.593 9.022 13.986 0.0621 -0.6127 -0.5569 - 1111CDL2 H5S 5207 3.680 9.172 14.017 -0.8570 0.1685 0.7934 - 1111CDL2 CC6 5208 3.494 9.160 14.122 0.3069 0.6937 0.1141 - 1111CDL2 H6R 5209 3.389 9.141 14.092 0.1393 0.5832 0.7503 - 1111CDL2 H6S 5210 3.487 9.267 14.151 0.1762 0.6706 0.1458 - 1111CDL2 CC7 5211 3.519 9.061 14.236 -0.0075 0.6915 0.1799 - 1111CDL2 H7R 5212 3.544 8.962 14.192 -2.0240 0.7644 -1.1435 - 1111CDL2 H7S 5213 3.615 9.093 14.282 1.3630 -0.3714 -1.9438 - 1111CDL2 CC8 5214 3.403 9.033 14.331 -0.1491 -0.4999 -0.3478 - 1111CDL2 H8R 5215 3.370 9.130 14.375 0.5541 -0.1823 -0.5139 - 1111CDL2 H8S 5216 3.316 9.008 14.267 -1.5317 3.3222 -0.0205 - 1111CDL2 CC9 5217 3.406 8.931 14.442 0.3691 -0.0249 0.0820 - 1111CDL2 H9R 5218 3.408 8.828 14.403 -0.1481 -0.5063 1.3332 - 1111CDL2 CC10 5219 3.422 8.940 14.574 0.3917 0.3145 0.0592 - 1111CDL2 H10R 5220 3.431 8.853 14.640 -2.1664 2.0870 2.8062 - 1111CDL2 CC11 5221 3.422 9.072 14.646 -0.1732 0.3534 -0.0341 - 1111CDL2 H11R 5222 3.471 9.152 14.587 1.8422 -0.7734 0.1083 - 1111CDL2 H11S 5223 3.315 9.102 14.652 -0.4400 -0.2882 -1.5179 - 1111CDL2 CC12 5224 3.498 9.069 14.779 -0.4741 -0.0552 0.1359 - 1111CDL2 H12R 5225 3.431 9.004 14.838 -1.8436 -0.1068 -1.4708 - 1111CDL2 H12S 5226 3.598 9.022 14.766 -1.1943 -0.8223 -2.7433 - 1111CDL2 CC13 5227 3.518 9.204 14.850 0.1617 0.2306 -0.5747 - 1111CDL2 H13R 5228 3.423 9.253 14.879 -0.3136 -0.9941 -0.0492 - 1111CDL2 H13S 5229 3.571 9.279 14.788 1.3154 -1.8646 -2.1669 - 1111CDL2 CC14 5230 3.608 9.180 14.971 -0.5204 0.5900 0.0037 - 1111CDL2 H14R 5231 3.634 9.275 15.023 -0.1679 0.7005 -0.3931 - 1111CDL2 H14S 5232 3.708 9.143 14.943 -1.0597 1.2780 -2.8256 - 1111CDL2 CC15 5233 3.553 9.088 15.080 0.2867 -0.0796 -0.1511 - 1111CDL2 H15R 5234 3.450 9.118 15.111 0.2729 0.6808 -0.9325 - 1111CDL2 H15S 5235 3.542 8.991 15.028 -0.0592 -0.0607 -0.1115 - 1111CDL2 CC16 5236 3.633 9.089 15.210 0.1854 0.6209 -0.0856 - 1111CDL2 H16R 5237 3.611 8.984 15.239 0.4372 0.6714 0.2846 - 1111CDL2 H16S 5238 3.742 9.095 15.188 0.4775 -1.7891 0.6133 - 1111CDL2 CC17 5239 3.588 9.174 15.329 0.4215 0.1124 0.3714 - 1111CDL2 H17R 5240 3.478 9.186 15.327 0.2664 -1.3924 -0.9495 - 1111CDL2 H17S 5241 3.598 9.123 15.428 -0.3761 0.7029 0.7494 - 1111CDL2 CC18 5242 3.634 9.319 15.345 -0.5440 0.4083 0.4551 - 1111CDL2 H18R 5243 3.594 9.370 15.435 -2.2390 -1.5028 0.7949 - 1111CDL2 H18S 5244 3.607 9.372 15.252 -1.1861 1.6320 1.3530 - 1111CDL2 H18T 5245 3.745 9.312 15.357 -0.3361 0.7560 -1.1671 - 1111CDL2 CD3 5246 3.476 8.670 13.931 -0.3604 0.0401 -0.0750 - 1111CDL2 H3X 5247 3.565 8.721 13.974 -0.5068 0.8646 -0.7389 - 1111CDL2 H3Y 5248 3.495 8.562 13.945 1.5620 0.5696 1.4851 - 1111CDL2 CD4 5249 3.359 8.705 14.023 0.0637 0.3523 0.3461 - 1111CDL2 H4X 5250 3.327 8.810 14.010 -2.0211 -0.1771 1.0405 - 1111CDL2 H4Y 5251 3.386 8.711 14.130 -2.7957 0.4862 1.0706 - 1111CDL2 CD5 5252 3.236 8.615 14.006 0.2639 0.0945 0.2885 - 1111CDL2 H5X 5253 3.277 8.513 13.990 0.9590 0.1795 1.5034 - 1111CDL2 H5Y 5254 3.188 8.640 13.909 0.5825 0.4631 0.2213 - 1111CDL2 CD6 5255 3.142 8.615 14.127 -0.0339 0.5461 0.0522 - 1111CDL2 H6X 5256 3.192 8.625 14.226 0.9864 -0.6113 -0.3533 - 1111CDL2 H6Y 5257 3.087 8.519 14.125 1.0183 -0.0278 -0.9953 - 1111CDL2 CD7 5258 3.036 8.726 14.119 -0.1327 0.4323 -0.2117 - 1111CDL2 H7X 5259 3.093 8.816 14.152 2.1513 -0.8471 -0.6125 - 1111CDL2 H7Y 5260 3.007 8.733 14.012 -0.8016 1.7710 0.0598 - 1111CDL2 CD8 5261 2.919 8.708 14.217 0.0275 -0.3253 -0.1565 - 1111CDL2 H8X 5262 2.966 8.667 14.308 -0.2400 -0.4224 -0.0659 - 1111CDL2 H8Y 5263 2.882 8.810 14.241 0.3613 -0.5123 1.1439 - 1111CDL2 CD9 5264 2.810 8.617 14.169 -0.2649 -0.1930 0.2544 - 1111CDL2 H9X 5265 2.843 8.535 14.103 -1.2443 -0.9871 0.7572 - 1111CDL2 CD10 5266 2.679 8.639 14.186 -0.2635 -0.2370 0.3315 - 1111CDL2 H10X 5267 2.603 8.572 14.143 -0.7212 -0.8766 2.1076 - 1111CDL2 CD11 5268 2.619 8.752 14.265 0.0607 -0.1224 0.4111 - 1111CDL2 H11X 5269 2.526 8.725 14.318 0.0372 0.0690 0.4739 - 1111CDL2 H11Y 5270 2.683 8.760 14.355 -0.9637 -2.4363 1.3355 - 1111CDL2 CD12 5271 2.598 8.883 14.188 -0.3476 0.0407 0.8024 - 1111CDL2 H12X 5272 2.692 8.917 14.139 -1.3377 0.6641 -0.6477 - 1111CDL2 H12Y 5273 2.513 8.862 14.120 1.0571 -2.9482 -0.0686 - 1111CDL2 CD13 5274 2.552 8.997 14.279 -0.2399 0.3006 0.5206 - 1111CDL2 H13X 5275 2.459 8.963 14.330 0.4630 -1.6593 0.5093 - 1111CDL2 H13Y 5276 2.625 9.010 14.361 -0.8479 -0.2929 1.1637 - 1111CDL2 CD14 5277 2.512 9.125 14.206 0.1090 0.1414 0.0373 - 1111CDL2 H14X 5278 2.604 9.166 14.160 -0.1212 0.1974 -0.3674 - 1111CDL2 H14Y 5279 2.447 9.098 14.120 3.7966 -0.3543 -2.5964 - 1111CDL2 CD15 5280 2.446 9.228 14.299 -0.6441 -0.1343 -0.1826 - 1111CDL2 H15X 5281 2.337 9.222 14.280 -0.7731 -1.0060 0.8281 - 1111CDL2 H15Y 5282 2.477 9.197 14.401 -1.2644 -1.8947 -0.5366 - 1111CDL2 CD16 5283 2.494 9.372 14.281 0.1272 -0.3850 -0.1511 - 1111CDL2 H16X 5284 2.449 9.440 14.357 -1.5356 -1.0900 -0.4860 - 1111CDL2 H16Y 5285 2.603 9.380 14.302 0.3160 1.9560 -1.9267 - 1111CDL2 CD17 5286 2.471 9.427 14.140 0.0494 0.2301 0.0982 - 1111CDL2 H17X 5287 2.363 9.448 14.127 -0.2582 -0.8562 0.8738 - 1111CDL2 H17Y 5288 2.498 9.355 14.060 2.4779 1.1660 0.0565 - 1111CDL2 CD18 5289 2.540 9.561 14.113 0.3247 -0.0456 -0.5931 - 1111CDL2 H18X 5290 2.488 9.652 14.150 -0.4010 -0.5116 -0.4624 - 1111CDL2 H18Y 5291 2.645 9.562 14.149 0.1582 1.1970 -0.1502 - 1111CDL2 H18Z 5292 2.531 9.576 14.004 -1.3041 -0.2977 -0.4890 - 1112CDL2 C3 5293 2.610 6.729 12.965 -0.0204 -0.1624 -0.4435 - 1112CDL2 HG31 5294 2.625 6.813 13.037 -3.1388 1.0606 -1.1801 - 1112CDL2 HG32 5295 2.587 6.639 13.026 0.0010 -0.3366 -0.7007 - 1112CDL2 P3 5296 2.864 6.801 12.899 -0.0010 0.3317 0.0989 - 1112CDL2 OP33 5297 2.974 6.733 12.827 -0.0019 0.3271 0.1088 - 1112CDL2 OP34 5298 2.828 6.937 12.852 -0.4903 0.1484 -0.0584 - 1112CDL2 OP31 5299 2.732 6.710 12.894 0.0643 0.2702 -0.4183 - 1112CDL2 OP32 5300 2.895 6.812 13.056 0.0529 -0.0039 0.1187 - 1112CDL2 C31 5301 2.978 6.716 13.121 -0.3452 -0.4081 0.0296 - 1112CDL2 H31J 5302 3.017 6.767 13.212 1.9287 -1.9298 -0.0721 - 1112CDL2 H31K 5303 3.063 6.692 13.054 -0.8646 -3.0366 0.3160 - 1112CDL2 C2 5304 2.488 6.769 12.880 0.4080 0.4872 -0.7557 - 1112CDL2 HG22 5305 2.452 6.675 12.832 0.9887 -0.1753 0.0953 - 1112CDL2 OG12 5306 2.379 6.818 12.957 -0.1111 -0.7379 -0.6944 - 1112CDL2 HO12 5307 2.383 6.913 12.941 -1.1840 -0.0254 3.2419 - 1112CDL2 C1 5308 2.521 6.871 12.770 0.5804 0.5274 -0.6630 - 1112CDL2 HG11 5309 2.593 6.822 12.700 0.5667 -1.6039 0.8086 - 1112CDL2 HG12 5310 2.579 6.958 12.807 0.0927 0.2238 0.8265 - 1112CDL2 P1 5311 2.359 7.063 12.715 0.0318 -0.2995 0.1734 - 1112CDL2 OP13 5312 2.218 7.069 12.670 0.3287 0.2424 -0.6978 - 1112CDL2 OP14 5313 2.453 7.154 12.645 -0.2584 -0.2470 -0.1640 - 1112CDL2 OP11 5314 2.407 6.912 12.695 0.2086 -0.1627 -0.4687 - 1112CDL2 OP12 5315 2.366 7.077 12.874 -1.0427 0.7184 0.1370 - 1112CDL2 C11 5316 2.454 7.169 12.939 -0.2172 0.0697 -0.0642 - 1112CDL2 H11J 5317 2.559 7.180 12.905 -0.5135 2.8386 -0.0757 - 1112CDL2 H11K 5318 2.411 7.270 12.954 1.1588 0.2962 2.4197 - 1112CDL2 C12 5319 2.487 7.123 13.082 -0.1255 0.0107 -0.0917 - 1112CDL2 H12J 5320 2.566 7.047 13.068 0.8396 1.1977 -1.0717 - 1112CDL2 O12 5321 2.381 7.051 13.146 0.3489 -0.1773 0.4832 - 1112CDL2 CA1 5322 2.265 7.115 13.165 0.2097 -0.3120 0.0770 - 1112CDL2 OA1 5323 2.251 7.235 13.149 -0.3298 -0.4304 -0.3470 - 1112CDL2 CA2 5324 2.155 7.030 13.227 -0.3142 0.3133 0.0155 - 1112CDL2 H2A 5325 2.185 6.924 13.209 -0.1641 0.5327 -1.0018 - 1112CDL2 H2B 5326 2.071 7.031 13.155 -1.0135 -3.6700 0.7423 - 1112CDL2 C13 5327 2.541 7.234 13.174 0.0780 0.1059 -0.3344 - 1112CDL2 H13J 5328 2.522 7.228 13.283 3.8581 -0.9294 0.2812 - 1112CDL2 H13K 5329 2.498 7.334 13.152 1.7943 0.8065 -0.4721 - 1112CDL2 O13 5330 2.679 7.244 13.139 0.2049 -0.4267 0.0163 - 1112CDL2 CB1 5331 2.781 7.218 13.220 0.2309 -0.1189 0.0739 - 1112CDL2 OB1 5332 2.894 7.256 13.194 0.1678 0.1026 0.1313 - 1112CDL2 CB2 5333 2.750 7.114 13.327 -0.2219 -0.3216 -0.2548 - 1112CDL2 H2D 5334 2.697 7.172 13.405 -1.5338 0.6890 -1.8797 - 1112CDL2 H2E 5335 2.677 7.041 13.285 -0.9710 -0.7445 1.8046 - 1112CDL2 C32 5336 2.899 6.593 13.167 -0.4856 -0.3023 0.0661 - 1112CDL2 H32J 5337 2.860 6.556 13.070 -0.1421 -0.9519 0.1744 - 1112CDL2 O32 5338 2.791 6.637 13.250 -0.3348 0.1907 0.0023 - 1112CDL2 CC1 5339 2.695 6.544 13.260 -0.3418 0.1509 -0.4192 - 1112CDL2 OC1 5340 2.690 6.437 13.203 -0.1498 0.0723 -0.2861 - 1112CDL2 CC2 5341 2.582 6.596 13.348 0.2810 0.2148 0.3407 - 1112CDL2 H2R 5342 2.612 6.686 13.406 0.9940 -0.6245 1.3021 - 1112CDL2 H2S 5343 2.489 6.619 13.293 -0.4319 1.1815 1.9597 - 1112CDL2 C33 5344 2.986 6.491 13.242 -0.4107 -0.0951 0.2558 - 1112CDL2 H33J 5345 2.931 6.395 13.236 0.9097 -0.7983 -0.6952 - 1112CDL2 H33K 5346 3.082 6.480 13.187 -0.1496 2.1583 0.2218 - 1112CDL2 O33 5347 3.014 6.531 13.377 -0.1471 -0.1642 0.2196 - 1112CDL2 CD1 5348 3.106 6.460 13.442 -0.2520 -0.4909 0.0119 - 1112CDL2 OD1 5349 3.162 6.364 13.390 0.0667 -0.0048 -0.5287 - 1112CDL2 CD2 5350 3.115 6.503 13.587 -0.2428 -0.0082 -0.1215 - 1112CDL2 H2X 5351 3.013 6.521 13.626 -0.4115 0.2563 -0.6940 - 1112CDL2 H2Y 5352 3.187 6.587 13.587 2.8937 -2.6687 -1.5535 - 1112CDL2 CA3 5353 2.101 7.068 13.365 0.0577 0.0095 0.2490 - 1112CDL2 H3A 5354 2.094 7.177 13.384 -0.6765 0.6803 -3.7944 - 1112CDL2 H3B 5355 1.998 7.027 13.369 -0.0659 0.2068 -0.8054 - 1112CDL2 CA4 5356 2.170 6.994 13.480 -0.0610 -0.3111 0.1085 - 1112CDL2 H4A 5357 2.128 7.017 13.580 1.0022 -0.4515 0.5911 - 1112CDL2 H4B 5358 2.276 7.029 13.482 -0.8033 1.8402 2.5192 - 1112CDL2 CA5 5359 2.173 6.842 13.467 0.0334 -0.2889 -0.1470 - 1112CDL2 H5A 5360 2.070 6.809 13.441 -0.1888 0.0980 0.2298 - 1112CDL2 H5B 5361 2.246 6.818 13.388 1.5486 -0.1824 1.2213 - 1112CDL2 CA6 5362 2.207 6.791 13.607 -0.4759 0.7451 0.3571 - 1112CDL2 H6A 5363 2.149 6.852 13.680 -0.3297 1.6476 -0.2936 - 1112CDL2 H6B 5364 2.168 6.687 13.598 0.7048 0.2073 1.3267 - 1112CDL2 CA7 5365 2.355 6.809 13.641 -0.2093 -0.3050 -0.2290 - 1112CDL2 H7A 5366 2.382 6.917 13.646 2.3564 -1.0551 1.8344 - 1112CDL2 H7B 5367 2.416 6.760 13.562 -0.7936 -0.5346 -0.5344 - 1112CDL2 CA8 5368 2.375 6.753 13.782 0.4757 -0.4066 -0.3600 - 1112CDL2 H8A 5369 2.307 6.795 13.860 0.9661 2.7280 -1.6088 - 1112CDL2 H8B 5370 2.370 6.642 13.788 -1.9034 -0.2360 0.8961 - 1112CDL2 CA9 5371 2.513 6.797 13.821 0.2260 0.3434 -0.3387 - 1112CDL2 H9A 5372 2.580 6.821 13.738 -2.0685 -0.6830 -2.4830 - 1112CDL2 CA10 5373 2.557 6.797 13.948 -0.4813 0.5233 -0.0793 - 1112CDL2 H10A 5374 2.664 6.818 13.960 -0.7434 2.2899 -0.7911 - 1112CDL2 CA11 5375 2.495 6.762 14.080 0.5002 -0.1159 0.2114 - 1112CDL2 H11A 5376 2.406 6.699 14.062 -0.9706 1.2974 2.4958 - 1112CDL2 H11B 5377 2.558 6.701 14.149 0.7114 -0.2322 -0.0917 - 1112CDL2 CA12 5378 2.448 6.880 14.166 0.6138 -0.1413 0.3129 - 1112CDL2 H12A 5379 2.382 6.845 14.248 1.2262 2.2151 1.8285 - 1112CDL2 H12B 5380 2.397 6.952 14.098 -3.8226 -3.1833 0.3731 - 1112CDL2 CA13 5381 2.558 6.948 14.248 0.5316 0.0106 0.2944 - 1112CDL2 H13A 5382 2.584 6.871 14.324 -1.0662 1.7303 2.5933 - 1112CDL2 H13B 5383 2.637 6.966 14.172 0.8211 0.6035 0.7337 - 1112CDL2 CA14 5384 2.513 7.072 14.325 0.2045 -0.0370 0.1742 - 1112CDL2 H14A 5385 2.478 7.138 14.243 0.3332 -1.9804 -1.4350 - 1112CDL2 H14B 5386 2.440 7.028 14.397 -0.1476 -0.8095 -0.6485 - 1112CDL2 CA15 5387 2.629 7.127 14.408 0.1271 -0.1619 0.3757 - 1112CDL2 H15A 5388 2.619 7.069 14.503 2.7027 -0.8887 0.2173 - 1112CDL2 H15B 5389 2.730 7.097 14.372 0.7913 0.6181 1.5806 - 1112CDL2 CA16 5390 2.606 7.274 14.442 -0.9150 -0.3680 0.5795 - 1112CDL2 H16A 5391 2.505 7.286 14.485 0.2523 -1.7287 3.6739 - 1112CDL2 H16B 5392 2.681 7.309 14.516 -2.6800 1.8222 1.3396 - 1112CDL2 CA17 5393 2.620 7.371 14.323 -0.6048 -0.3254 0.6513 - 1112CDL2 H17A 5394 2.532 7.361 14.256 0.0156 0.1144 -0.2275 - 1112CDL2 H17B 5395 2.720 7.363 14.276 -0.1140 3.2836 1.0714 - 1112CDL2 CA18 5396 2.609 7.519 14.358 0.2443 -0.0530 -0.2508 - 1112CDL2 H18A 5397 2.499 7.524 14.376 -0.2930 -2.9586 -2.6409 - 1112CDL2 H18B 5398 2.659 7.548 14.453 -0.7607 -1.1064 0.6045 - 1112CDL2 H18C 5399 2.635 7.586 14.274 -2.1632 -0.6759 -1.4916 - 1112CDL2 CB3 5400 2.865 7.031 13.383 0.1350 0.3353 -0.0131 - 1112CDL2 H3D 5401 2.918 6.969 13.308 -1.5493 -1.2229 0.0814 - 1112CDL2 H3E 5402 2.936 7.102 13.430 0.3288 0.6778 -0.8297 - 1112CDL2 CB4 5403 2.828 6.938 13.498 0.0312 0.0772 -0.2556 - 1112CDL2 H4D 5404 2.773 6.846 13.469 -1.8056 0.4284 2.0830 - 1112CDL2 H4E 5405 2.766 6.995 13.570 1.1994 0.2993 0.5874 - 1112CDL2 CB5 5406 2.943 6.895 13.590 -0.2756 -0.1560 0.0206 - 1112CDL2 H5D 5407 3.016 6.830 13.537 0.3755 -0.1001 0.8481 - 1112CDL2 H5E 5408 3.001 6.981 13.629 -0.4652 0.2428 -0.5654 - 1112CDL2 CB6 5409 2.890 6.817 13.711 -0.5571 -0.1683 -0.1123 - 1112CDL2 H6D 5410 2.833 6.875 13.786 1.0721 0.6842 0.4820 - 1112CDL2 H6E 5411 2.833 6.728 13.675 1.1139 -1.3332 0.1183 - 1112CDL2 CB7 5412 2.998 6.761 13.804 0.1198 0.2584 -0.6267 - 1112CDL2 H7D 5413 2.969 6.660 13.841 0.6712 -0.0584 -1.0704 - 1112CDL2 H7E 5414 3.089 6.748 13.742 1.2948 3.3038 0.4126 - 1112CDL2 CB8 5415 3.015 6.850 13.928 -0.0351 -0.1324 -0.3300 - 1112CDL2 H8D 5416 2.917 6.858 13.979 0.4162 1.7269 0.2300 - 1112CDL2 H8E 5417 3.037 6.950 13.886 1.4463 -0.0063 0.7450 - 1112CDL2 CB9 5418 3.124 6.802 14.020 -0.6165 -0.2024 0.3193 - 1112CDL2 H9D 5419 3.206 6.754 13.965 0.1591 1.7514 -0.2422 - 1112CDL2 CB10 5420 3.120 6.802 14.154 0.0564 -0.0419 0.3402 - 1112CDL2 H10D 5421 3.205 6.770 14.216 0.9016 0.6556 -0.4548 - 1112CDL2 CB11 5422 3.013 6.867 14.237 -0.2730 -0.0889 -0.0392 - 1112CDL2 H11D 5423 2.909 6.856 14.198 -0.0307 -0.8476 -0.4856 - 1112CDL2 H11E 5424 3.029 6.972 14.269 -1.4424 0.6993 -2.0380 - 1112CDL2 CB12 5425 3.012 6.785 14.367 0.4117 0.0694 0.0675 - 1112CDL2 H12D 5426 2.960 6.689 14.348 0.1750 0.6556 -2.3312 - 1112CDL2 H12E 5427 3.118 6.774 14.398 -0.3494 -1.5931 2.0781 - 1112CDL2 CB13 5428 2.935 6.855 14.479 0.0767 0.1655 -0.2195 - 1112CDL2 H13D 5429 2.973 6.958 14.494 0.5505 -0.4508 3.0821 - 1112CDL2 H13E 5430 2.824 6.859 14.474 0.1043 2.3924 0.6883 - 1112CDL2 CB14 5431 2.965 6.778 14.608 -0.0696 0.1778 -0.1731 - 1112CDL2 H14D 5432 3.065 6.729 14.608 0.0127 0.3512 -0.1976 - 1112CDL2 H14E 5433 2.891 6.695 14.617 2.4757 -2.2426 -1.2615 - 1112CDL2 CB15 5434 2.954 6.869 14.730 -0.6066 -0.0272 -0.0639 - 1112CDL2 H15D 5435 3.033 6.947 14.731 0.5553 -1.2039 -0.3663 - 1112CDL2 H15E 5436 2.963 6.799 14.817 -0.4398 -1.0209 -0.8814 - 1112CDL2 CB16 5437 2.823 6.948 14.741 -0.4893 0.1237 0.2319 - 1112CDL2 H16D 5438 2.739 6.876 14.731 -0.9834 0.8247 -0.6698 - 1112CDL2 H16E 5439 2.810 7.028 14.665 0.5924 -0.1812 -0.2849 - 1112CDL2 CB17 5440 2.811 7.013 14.879 -0.4491 -0.3763 0.4719 - 1112CDL2 H17D 5441 2.771 6.930 14.942 -2.9739 -0.1964 -0.8641 - 1112CDL2 H17E 5442 2.905 7.054 14.921 -0.1559 -0.6389 0.0633 - 1112CDL2 CB18 5443 2.716 7.132 14.879 0.0232 -0.0063 0.3229 - 1112CDL2 H18D 5444 2.701 7.172 14.982 0.4251 0.5422 0.1734 - 1112CDL2 H18E 5445 2.614 7.105 14.846 0.4635 0.4952 -1.4612 - 1112CDL2 H18F 5446 2.766 7.208 14.815 -0.5952 1.1025 1.1432 - 1112CDL2 CC3 5447 2.541 6.492 13.453 0.1753 0.0321 0.1185 - 1112CDL2 H3R 5448 2.434 6.499 13.481 -0.0714 0.0892 -0.8329 - 1112CDL2 H3S 5449 2.547 6.391 13.407 -0.3621 0.0943 -0.0906 - 1112CDL2 CC4 5450 2.631 6.483 13.576 0.3758 -0.3325 -0.0564 - 1112CDL2 H4R 5451 2.732 6.464 13.536 0.8532 0.3072 0.8394 - 1112CDL2 H4S 5452 2.626 6.582 13.626 3.3181 -0.6416 0.8745 - 1112CDL2 CC5 5453 2.588 6.373 13.674 0.1829 -0.1997 0.0081 - 1112CDL2 H5R 5454 2.580 6.278 13.616 -1.5001 -0.4897 0.7201 - 1112CDL2 H5S 5455 2.487 6.400 13.710 1.1772 4.2569 -0.4716 - 1112CDL2 CC6 5456 2.680 6.344 13.793 0.2404 -0.2867 -0.0585 - 1112CDL2 H6R 5457 2.782 6.314 13.761 -0.4458 -0.7330 -1.8568 - 1112CDL2 H6S 5458 2.637 6.252 13.840 -0.3146 -0.4524 -0.8814 - 1112CDL2 CC7 5459 2.676 6.449 13.903 -0.0243 0.0281 -0.3596 - 1112CDL2 H7R 5460 2.579 6.441 13.955 -0.0700 -0.7577 -0.5807 - 1112CDL2 H7S 5461 2.691 6.544 13.847 -2.5780 0.8156 0.3056 - 1112CDL2 CC8 5462 2.787 6.426 14.006 -0.2726 0.0339 -0.0950 - 1112CDL2 H8R 5463 2.881 6.432 13.946 0.9523 1.7802 1.9791 - 1112CDL2 H8S 5464 2.781 6.326 14.054 0.1539 -0.4807 -1.1009 - 1112CDL2 CC9 5465 2.783 6.533 14.111 0.1838 0.2055 -0.2406 - 1112CDL2 H9R 5466 2.799 6.634 14.072 2.0739 -0.2982 -0.7414 - 1112CDL2 CC10 5467 2.757 6.524 14.242 0.8510 -0.1558 -0.1343 - 1112CDL2 H10R 5468 2.767 6.620 14.295 1.7487 0.4956 -1.5112 - 1112CDL2 CC11 5469 2.711 6.408 14.327 0.3101 -0.3459 -0.6871 - 1112CDL2 H11R 5470 2.687 6.315 14.272 1.3469 -2.1435 1.8746 - 1112CDL2 H11S 5471 2.621 6.441 14.382 0.7497 0.6405 -0.5573 - 1112CDL2 CC12 5472 2.808 6.360 14.435 -0.1894 -0.0147 -0.0806 - 1112CDL2 H12R 5473 2.828 6.445 14.503 -0.9810 0.3712 -0.3306 - 1112CDL2 H12S 5474 2.904 6.338 14.383 0.8182 0.3001 1.6450 - 1112CDL2 CC13 5475 2.760 6.238 14.514 -0.1271 -0.0743 -0.1462 - 1112CDL2 H13R 5476 2.779 6.147 14.453 -1.7332 0.9336 -2.1263 - 1112CDL2 H13S 5477 2.653 6.245 14.544 -0.5145 0.3929 -1.6378 - 1112CDL2 CC14 5478 2.841 6.216 14.642 -0.0070 -0.4213 -0.2766 - 1112CDL2 H14R 5479 2.834 6.311 14.699 0.7306 -1.6738 1.9475 - 1112CDL2 H14S 5480 2.939 6.169 14.617 0.4645 -0.1724 1.0873 - 1112CDL2 CC15 5481 2.773 6.105 14.723 0.0153 -0.3577 -0.1790 - 1112CDL2 H15R 5482 2.670 6.139 14.743 -0.6150 -1.5850 -1.3343 - 1112CDL2 H15S 5483 2.774 6.008 14.669 0.6035 -0.5688 0.2072 - 1112CDL2 CC16 5484 2.832 6.068 14.859 -0.3580 -0.2594 0.0182 - 1112CDL2 H16R 5485 2.833 6.164 14.915 -0.6891 -1.0856 1.4258 - 1112CDL2 H16S 5486 2.766 5.991 14.904 -0.8346 0.0893 -0.0800 - 1112CDL2 CC17 5487 2.979 6.026 14.855 -0.2073 0.2342 0.3141 - 1112CDL2 H17R 5488 2.998 5.958 14.769 0.6685 -1.3125 1.7374 - 1112CDL2 H17S 5489 2.993 5.972 14.951 -0.1065 2.1334 1.3600 - 1112CDL2 CC18 5490 3.075 6.145 14.860 0.3923 -0.2389 0.0726 - 1112CDL2 H18R 5491 3.088 6.189 14.961 -1.4682 -0.0439 0.2381 - 1112CDL2 H18S 5492 3.175 6.117 14.821 0.1738 -0.5453 -0.2865 - 1112CDL2 H18T 5493 3.034 6.223 14.792 -1.8798 -2.2525 -0.8891 - 1112CDL2 CD3 5494 3.178 6.395 13.676 0.0787 0.2034 -0.0907 - 1112CDL2 H3X 5495 3.117 6.303 13.693 -0.7892 0.7477 -0.2379 - 1112CDL2 H3Y 5496 3.271 6.362 13.626 0.4221 1.0953 -0.0457 - 1112CDL2 CD4 5497 3.214 6.460 13.810 0.0882 -0.0336 0.0237 - 1112CDL2 H4X 5498 3.282 6.372 13.818 -0.7927 -0.6684 0.4209 - 1112CDL2 H4Y 5499 3.108 6.493 13.809 0.1882 0.3497 1.8764 - 1112CDL2 CD5 5500 3.164 6.416 13.947 -0.2289 -0.1798 -0.1367 - 1112CDL2 H5X 5501 3.116 6.317 13.931 -1.3939 0.3806 -0.1623 - 1112CDL2 H5Y 5502 3.080 6.473 13.993 -0.6796 0.5526 -1.8574 - 1112CDL2 CD6 5503 3.272 6.409 14.055 -0.2081 -0.3891 -0.1750 - 1112CDL2 H6X 5504 3.301 6.515 14.070 -0.4678 -0.2934 -0.3265 - 1112CDL2 H6Y 5505 3.360 6.351 14.021 -1.0292 -0.7845 -1.6246 - 1112CDL2 CD7 5506 3.213 6.350 14.184 -0.0510 0.6596 0.3757 - 1112CDL2 H7X 5507 3.116 6.399 14.207 0.2453 1.3953 0.0816 - 1112CDL2 H7Y 5508 3.186 6.244 14.163 1.2414 0.5933 -1.0010 - 1112CDL2 CD8 5509 3.311 6.357 14.301 0.3614 0.0449 0.0712 - 1112CDL2 H8X 5510 3.325 6.464 14.329 -2.4416 0.3454 0.3294 - 1112CDL2 H8Y 5511 3.401 6.305 14.263 0.6897 1.1277 -0.6376 - 1112CDL2 CD9 5512 3.259 6.285 14.423 0.3571 0.0592 0.0772 - 1112CDL2 H9X 5513 3.248 6.178 14.404 -1.3853 0.3194 -0.4884 - 1112CDL2 CD10 5514 3.223 6.326 14.545 -0.0243 -0.5509 0.1599 - 1112CDL2 H10X 5515 3.193 6.258 14.626 1.3455 -1.4237 -0.0609 - 1112CDL2 CD11 5516 3.216 6.468 14.594 0.0924 -0.2829 -0.5896 - 1112CDL2 H11X 5517 3.228 6.543 14.513 0.3507 1.1176 0.7653 - 1112CDL2 H11Y 5518 3.112 6.486 14.628 0.7891 1.1342 0.7757 - 1112CDL2 CD12 5519 3.312 6.498 14.708 -0.3134 -0.0779 -0.3045 - 1112CDL2 H12X 5520 3.407 6.540 14.668 0.1725 -2.0737 -1.2335 - 1112CDL2 H12Y 5521 3.342 6.405 14.762 -0.6674 -0.7593 -1.2908 - 1112CDL2 CD13 5522 3.251 6.597 14.808 -0.0528 0.3269 -0.5444 - 1112CDL2 H13X 5523 3.250 6.701 14.768 -0.4485 0.0343 -1.3286 - 1112CDL2 H13Y 5524 3.144 6.572 14.826 -0.7097 1.6735 -2.5000 - 1112CDL2 CD14 5525 3.326 6.593 14.941 0.0709 -0.2077 -0.6348 - 1112CDL2 H14X 5526 3.283 6.660 15.019 2.5014 0.1484 0.3858 - 1112CDL2 H14Y 5527 3.314 6.488 14.976 -2.3616 0.4320 0.4680 - 1112CDL2 CD15 5528 3.475 6.617 14.917 0.1997 -0.9420 -0.5562 - 1112CDL2 H15X 5529 3.492 6.716 14.870 0.5248 0.4177 2.4352 - 1112CDL2 H15Y 5530 3.511 6.535 14.850 1.6507 -1.7760 1.2456 - 1112CDL2 CD16 5531 3.564 6.607 15.041 -0.2604 -0.1129 -0.1573 - 1112CDL2 H16X 5532 3.531 6.681 15.117 0.3910 -1.3261 1.3051 - 1112CDL2 H16Y 5533 3.555 6.505 15.084 1.1067 -0.4128 -0.5754 - 1112CDL2 CD17 5534 3.713 6.625 15.010 -0.1370 -0.9121 -0.0219 - 1112CDL2 H17X 5535 3.730 6.724 14.963 1.1457 -0.3381 1.6351 - 1112CDL2 H17Y 5536 3.743 6.551 14.933 1.7647 -0.9830 0.7785 - 1112CDL2 CD18 5537 3.800 6.608 15.134 -0.1244 0.0071 0.1002 - 1112CDL2 H18X 5538 3.774 6.692 15.202 0.8474 0.5494 -0.2128 - 1112CDL2 H18Y 5539 3.801 6.506 15.180 -0.1927 -0.6081 -1.2521 - 1112CDL2 H18Z 5540 3.906 6.625 15.103 -1.3856 1.2417 -3.5018 - 1113CDL2 C3 5541 14.915 7.462 13.152 -0.1679 -0.3117 -0.7091 - 1113CDL2 HG31 5542 14.869 7.562 13.163 -1.6091 -1.0538 0.0319 - 1113CDL2 HG32 5543 14.883 7.413 13.057 -0.8033 -0.2747 -0.5084 - 1113CDL2 P3 5544 15.135 7.574 13.071 -0.0612 0.0317 -0.1903 - 1113CDL2 OP33 5545 15.076 7.710 13.072 -0.1455 -0.0057 -0.1808 - 1113CDL2 OP34 5546 15.149 7.516 12.936 0.0832 -0.2869 -0.0419 - 1113CDL2 OP31 5547 15.056 7.474 13.169 -0.2605 0.1354 -0.2380 - 1113CDL2 OP32 5548 15.279 7.584 13.140 0.1415 -0.9128 -0.4700 - 1113CDL2 C31 5549 15.319 7.507 13.254 1.1027 0.2847 0.0036 - 1113CDL2 H31J 5550 15.255 7.416 13.265 -0.6430 1.4725 -0.2453 - 1113CDL2 H31K 5551 15.425 7.475 13.246 0.9280 -0.9329 2.4038 - 1113CDL2 C2 5552 14.877 7.374 13.272 -0.2719 0.1024 -0.4422 - 1113CDL2 HG22 5553 14.906 7.440 13.356 0.5567 0.9159 -1.3667 - 1113CDL2 OG12 5554 14.736 7.361 13.274 -0.2812 0.2242 0.2902 - 1113CDL2 HO12 5555 14.717 7.311 13.354 1.2167 -1.9619 -0.7147 - 1113CDL2 C1 5556 14.961 7.245 13.281 -0.6210 -0.0748 0.2383 - 1113CDL2 HG11 5557 14.915 7.173 13.210 -0.6714 0.2970 -0.1000 - 1113CDL2 HG12 5558 15.062 7.263 13.239 0.6283 -1.3643 2.6232 - 1113CDL2 P1 5559 14.851 7.140 13.505 0.0321 -0.0229 0.5981 - 1113CDL2 OP13 5560 14.837 6.995 13.480 0.0873 0.0561 0.1249 - 1113CDL2 OP14 5561 14.722 7.211 13.491 0.1405 0.1323 0.3842 - 1113CDL2 OP11 5562 14.970 7.200 13.417 -0.2335 -0.0195 0.2374 - 1113CDL2 OP12 5563 14.919 7.164 13.648 0.0500 0.4054 0.5116 - 1113CDL2 C11 5564 15.017 7.081 13.710 -0.2453 -0.3751 -0.0642 - 1113CDL2 H11J 5565 15.002 6.971 13.697 -1.9206 -0.0067 -1.2502 - 1113CDL2 H11K 5566 15.120 7.094 13.671 -0.0107 0.0012 0.6722 - 1113CDL2 C12 5567 15.014 7.095 13.863 -0.4404 0.1488 -0.1110 - 1113CDL2 H12J 5568 15.051 7.197 13.886 -1.2420 0.0025 1.8758 - 1113CDL2 O12 5569 15.113 7.020 13.934 -0.4755 -0.1016 -0.3341 - 1113CDL2 CA1 5570 15.087 6.891 13.956 0.6022 -0.3020 -0.2289 - 1113CDL2 OA1 5571 14.986 6.831 13.924 -0.0174 0.5073 0.2299 - 1113CDL2 CA2 5572 15.203 6.822 14.027 0.6147 -0.2163 -0.1576 - 1113CDL2 H2A 5573 15.254 6.746 13.964 2.4075 1.0826 -0.2720 - 1113CDL2 H2B 5574 15.281 6.896 14.052 1.0071 -0.6662 -0.0699 - 1113CDL2 C13 5575 14.871 7.095 13.919 -0.4676 -0.4798 -0.1893 - 1113CDL2 H13J 5576 14.816 7.175 13.865 0.6481 0.1598 -0.3507 - 1113CDL2 H13K 5577 14.818 7.000 13.898 0.4750 -1.8965 3.7495 - 1113CDL2 O13 5578 14.870 7.125 14.059 -0.3110 0.1850 -0.3226 - 1113CDL2 CB1 5579 14.824 7.026 14.136 0.6588 -0.1901 -0.2180 - 1113CDL2 OB1 5580 14.755 6.932 14.102 0.2555 0.0966 -0.2045 - 1113CDL2 CB2 5581 14.880 7.052 14.275 -0.2400 -0.4859 0.2013 - 1113CDL2 H2D 5582 14.984 7.090 14.272 0.0517 -1.3177 -0.1565 - 1113CDL2 H2E 5583 14.807 7.118 14.327 -1.5550 0.5907 -2.9957 - 1113CDL2 C32 5584 15.300 7.592 13.381 0.4796 0.0068 0.0917 - 1113CDL2 H32J 5585 15.201 7.640 13.365 1.6487 2.7221 1.0905 - 1113CDL2 O32 5586 15.393 7.700 13.387 0.1562 0.3411 -0.7339 - 1113CDL2 CC1 5587 15.521 7.677 13.417 0.1055 0.3213 -0.5129 - 1113CDL2 OC1 5588 15.578 7.569 13.417 -0.0939 0.2178 0.0087 - 1113CDL2 CC2 5589 15.589 7.810 13.446 -0.4494 0.4559 0.1638 - 1113CDL2 H2R 5590 15.620 7.862 13.353 1.7817 -0.2423 0.4945 - 1113CDL2 H2S 5591 15.681 7.784 13.502 0.8099 -1.1242 -2.6233 - 1113CDL2 C33 5592 15.293 7.512 13.512 -0.3963 -0.1924 -0.0722 - 1113CDL2 H33J 5593 15.392 7.463 13.526 0.5112 1.3975 -0.8927 - 1113CDL2 H33K 5594 15.230 7.422 13.493 1.3879 -1.4029 -0.2864 - 1113CDL2 O33 5595 15.250 7.592 13.622 0.5210 0.4468 -0.1787 - 1113CDL2 CD1 5596 15.121 7.626 13.622 0.2214 -0.6794 0.5705 - 1113CDL2 OD1 5597 15.044 7.607 13.529 0.3725 0.2011 0.2631 - 1113CDL2 CD2 5598 15.086 7.695 13.753 0.6140 -0.3745 0.5068 - 1113CDL2 H2X 5599 15.010 7.770 13.725 1.4067 0.0780 -0.4238 - 1113CDL2 H2Y 5600 15.028 7.621 13.813 0.4082 -0.4408 0.2262 - 1113CDL2 CA3 5601 15.160 6.751 14.156 0.3055 0.1750 -0.0462 - 1113CDL2 H3A 5602 15.141 6.823 14.239 0.6682 -0.0967 0.2786 - 1113CDL2 H3B 5603 15.068 6.691 14.138 0.9190 -1.0737 0.9679 - 1113CDL2 CA4 5604 15.268 6.652 14.199 0.2102 0.1963 0.2068 - 1113CDL2 H4A 5605 15.269 6.573 14.120 -0.3083 -0.7243 1.1089 - 1113CDL2 H4B 5606 15.362 6.710 14.209 0.9298 -0.7541 -1.0123 - 1113CDL2 CA5 5607 15.237 6.577 14.329 0.0355 0.3578 0.2694 - 1113CDL2 H5A 5608 15.145 6.517 14.313 -0.0060 0.5648 -0.2616 - 1113CDL2 H5B 5609 15.225 6.654 14.408 0.9774 0.3892 0.3814 - 1113CDL2 CA6 5610 15.341 6.470 14.363 -0.3878 -0.1788 -0.1276 - 1113CDL2 H6A 5611 15.301 6.409 14.447 0.0887 -0.2146 0.0735 - 1113CDL2 H6B 5612 15.330 6.400 14.278 1.4371 -0.5254 -0.0694 - 1113CDL2 CA7 5613 15.480 6.530 14.387 -0.2996 -0.4322 0.0252 - 1113CDL2 H7A 5614 15.513 6.581 14.294 -0.3339 0.2187 0.3705 - 1113CDL2 H7B 5615 15.460 6.602 14.469 0.8052 0.0222 -0.1063 - 1113CDL2 CA8 5616 15.600 6.443 14.423 -0.2020 -0.3089 0.0027 - 1113CDL2 H8A 5617 15.558 6.394 14.513 -2.2413 -0.9771 -1.2830 - 1113CDL2 H8B 5618 15.610 6.358 14.352 -1.4309 -0.0684 -0.4550 - 1113CDL2 CA9 5619 15.731 6.502 14.464 -0.2563 -0.1117 -0.1119 - 1113CDL2 H9A 5620 15.821 6.442 14.485 0.7707 2.5693 3.2946 - 1113CDL2 CA10 5621 15.748 6.630 14.503 0.2602 -0.2516 0.1228 - 1113CDL2 H10A 5622 15.658 6.693 14.497 1.1541 0.8886 -1.1483 - 1113CDL2 CA11 5623 15.862 6.688 14.580 0.2005 -0.1583 0.1418 - 1113CDL2 H11A 5624 15.956 6.630 14.567 1.5666 2.0349 0.0888 - 1113CDL2 H11B 5625 15.880 6.781 14.522 1.1148 -0.3740 0.0694 - 1113CDL2 CA12 5626 15.840 6.719 14.729 0.1375 -0.4258 0.1889 - 1113CDL2 H12A 5627 15.784 6.633 14.773 2.9380 0.4280 5.3908 - 1113CDL2 H12B 5628 15.770 6.804 14.742 0.9942 0.1225 1.1376 - 1113CDL2 CA13 5629 15.957 6.748 14.822 -0.2472 -0.1673 0.5895 - 1113CDL2 H13A 5630 15.911 6.790 14.914 2.2688 1.0586 1.3112 - 1113CDL2 H13B 5631 16.004 6.840 14.781 3.7375 -2.9192 -1.1127 - 1113CDL2 CA14 5632 16.068 6.645 14.845 -0.3664 -0.4917 -0.3027 - 1113CDL2 H14A 5633 16.033 6.586 14.932 1.5624 0.2695 0.9966 - 1113CDL2 H14B 5634 16.080 6.582 14.754 -0.4686 1.3137 -1.5830 - 1113CDL2 CA15 5635 16.199 6.717 14.879 -0.6461 -0.2575 0.2690 - 1113CDL2 H15A 5636 16.242 6.783 14.801 -0.4716 1.2878 1.6713 - 1113CDL2 H15B 5637 16.193 6.766 14.979 4.6583 1.5614 -0.3012 - 1113CDL2 CA16 5638 16.322 6.627 14.894 -0.3182 0.1762 0.1550 - 1113CDL2 H16A 5639 16.395 6.709 14.911 0.7880 -1.5340 3.7616 - 1113CDL2 H16B 5640 16.358 6.534 14.844 -2.8614 -2.7052 3.6519 - 1113CDL2 CA17 5641 16.320 6.572 15.037 0.2430 -0.0835 0.0658 - 1113CDL2 H17A 5642 16.222 6.605 15.077 1.0579 2.1882 0.2353 - 1113CDL2 H17B 5643 16.315 6.463 15.056 0.3690 -0.5453 -2.5234 - 1113CDL2 CA18 5644 16.425 6.623 15.136 0.0091 0.0332 0.2551 - 1113CDL2 H18A 5645 16.440 6.733 15.133 -1.1533 0.1438 -1.5756 - 1113CDL2 H18B 5646 16.522 6.575 15.113 1.2934 3.0721 -0.6379 - 1113CDL2 H18C 5647 16.409 6.587 15.240 0.9678 3.0279 1.4282 - 1113CDL2 CB3 5648 14.886 6.926 14.361 0.1355 -0.3826 0.3199 - 1113CDL2 H3D 5649 14.783 6.896 14.391 0.1164 0.7379 1.3812 - 1113CDL2 H3E 5650 14.927 6.841 14.302 2.5849 -0.3240 1.9358 - 1113CDL2 CB4 5651 14.975 6.949 14.484 -0.6256 -0.2671 0.8545 - 1113CDL2 H4D 5652 14.917 7.014 14.553 -1.5537 0.0282 -0.2018 - 1113CDL2 H4E 5653 15.066 7.009 14.463 -0.0031 -0.6151 2.5713 - 1113CDL2 CB5 5654 15.012 6.814 14.546 -0.0611 -0.2538 0.5531 - 1113CDL2 H5D 5655 14.931 6.759 14.599 -1.3327 0.5513 -0.5424 - 1113CDL2 H5E 5656 15.043 6.743 14.466 -0.8945 -0.7706 0.6815 - 1113CDL2 CB6 5657 15.128 6.818 14.645 -0.1684 -0.2405 0.6716 - 1113CDL2 H6D 5658 15.220 6.845 14.589 -0.4879 0.4660 0.4798 - 1113CDL2 H6E 5659 15.110 6.900 14.718 0.8913 0.9327 -0.3738 - 1113CDL2 CB7 5660 15.150 6.684 14.716 0.7354 -0.4234 0.0592 - 1113CDL2 H7D 5661 15.057 6.665 14.773 -0.0479 0.4904 -0.9047 - 1113CDL2 H7E 5662 15.167 6.602 14.643 -0.7653 -0.0821 -0.6981 - 1113CDL2 CB8 5663 15.268 6.679 14.813 -0.0797 0.0112 1.0604 - 1113CDL2 H8D 5664 15.299 6.574 14.832 -2.3523 -0.5352 1.8310 - 1113CDL2 H8E 5665 15.217 6.706 14.908 -1.0263 0.7996 0.3416 - 1113CDL2 CB9 5666 15.387 6.764 14.777 0.5288 -0.9793 0.7146 - 1113CDL2 H9D 5667 15.455 6.713 14.707 1.0377 0.2659 0.3128 - 1113CDL2 CB10 5668 15.416 6.881 14.835 0.8832 -0.8589 0.2972 - 1113CDL2 H10D 5669 15.507 6.936 14.808 0.7036 -1.4837 -1.5704 - 1113CDL2 CB11 5670 15.341 6.953 14.944 0.3271 -0.3015 -0.4504 - 1113CDL2 H11D 5671 15.258 7.021 14.917 0.7184 0.5015 0.4079 - 1113CDL2 H11E 5672 15.291 6.877 15.007 -0.8034 1.3183 0.5950 - 1113CDL2 CB12 5673 15.439 7.029 15.034 -0.3376 -0.1991 0.1864 - 1113CDL2 H12D 5674 15.524 6.965 15.064 -0.1886 -0.6552 -1.1703 - 1113CDL2 H12E 5675 15.382 7.053 15.126 -2.2096 -1.7365 -0.5760 - 1113CDL2 CB13 5676 15.501 7.161 14.987 -0.0812 -0.4785 -0.2836 - 1113CDL2 H13D 5677 15.565 7.194 15.072 0.3516 -0.4345 -0.6383 - 1113CDL2 H13E 5678 15.565 7.145 14.897 1.2564 -0.4589 0.6504 - 1113CDL2 CB14 5679 15.401 7.273 14.959 0.0676 -0.2994 -0.1347 - 1113CDL2 H14D 5680 15.325 7.228 14.892 -2.7670 0.9828 2.1792 - 1113CDL2 H14E 5681 15.352 7.318 15.049 2.6043 0.8066 0.6958 - 1113CDL2 CB15 5682 15.464 7.390 14.884 -0.2873 0.2951 0.4683 - 1113CDL2 H15D 5683 15.538 7.349 14.811 0.0835 0.7985 0.5765 - 1113CDL2 H15E 5684 15.519 7.454 14.955 -2.4611 1.1402 1.3903 - 1113CDL2 CB16 5685 15.371 7.469 14.792 0.0291 0.2572 0.1154 - 1113CDL2 H16D 5686 15.331 7.402 14.713 1.8729 0.1400 -0.7232 - 1113CDL2 H16E 5687 15.285 7.510 14.849 -0.2132 -1.6263 1.1141 - 1113CDL2 CB17 5688 15.438 7.584 14.716 -0.0390 0.6336 0.6246 - 1113CDL2 H17D 5689 15.512 7.541 14.645 -0.6954 0.5801 -0.0174 - 1113CDL2 H17E 5690 15.488 7.658 14.782 1.1849 -0.0832 0.5026 - 1113CDL2 CB18 5691 15.339 7.664 14.633 0.8564 -0.0024 -1.0911 - 1113CDL2 H18D 5692 15.288 7.608 14.552 -0.2819 -0.1713 -0.2639 - 1113CDL2 H18E 5693 15.260 7.704 14.701 -0.2959 -2.4249 -1.0020 - 1113CDL2 H18F 5694 15.386 7.750 14.580 0.0785 2.2693 1.8317 - 1113CDL2 CC3 5695 15.516 7.910 13.536 -0.3471 0.4101 0.2880 - 1113CDL2 H3R 5696 15.420 7.950 13.496 -1.3307 -2.3938 -0.1415 - 1113CDL2 H3S 5697 15.581 8.000 13.543 -1.2390 1.1614 -1.0002 - 1113CDL2 CC4 5698 15.498 7.860 13.679 -0.0337 0.2278 0.2582 - 1113CDL2 H4R 5699 15.447 7.944 13.729 -0.4454 0.5123 -0.6395 - 1113CDL2 H4S 5700 15.430 7.774 13.662 0.2519 0.1944 -0.7077 - 1113CDL2 CC5 5701 15.625 7.826 13.759 0.1634 -0.0525 -0.1521 - 1113CDL2 H5R 5702 15.697 7.909 13.766 -1.7785 1.7536 -1.2926 - 1113CDL2 H5S 5703 15.670 7.729 13.729 0.4230 0.6500 -2.0820 - 1113CDL2 CC6 5704 15.576 7.797 13.901 0.3969 0.0958 -0.0440 - 1113CDL2 H6R 5705 15.489 7.728 13.897 -0.4104 1.1078 -0.2353 - 1113CDL2 H6S 5706 15.540 7.891 13.949 0.6871 1.1562 -1.8892 - 1113CDL2 CC7 5707 15.688 7.753 13.995 0.1126 0.0915 0.2927 - 1113CDL2 H7R 5708 15.717 7.650 13.964 0.8150 0.4356 -0.2008 - 1113CDL2 H7S 5709 15.778 7.815 13.979 -1.5968 2.5929 0.2785 - 1113CDL2 CC8 5710 15.651 7.751 14.143 0.1572 -0.3210 0.2966 - 1113CDL2 H8R 5711 15.616 7.854 14.165 -0.3969 -0.3792 -0.3325 - 1113CDL2 H8S 5712 15.567 7.684 14.173 0.1754 -0.9066 -0.9600 - 1113CDL2 CC9 5713 15.777 7.706 14.211 0.0401 -0.9703 0.0844 - 1113CDL2 H9R 5714 15.816 7.611 14.172 0.4212 -1.1390 0.8717 - 1113CDL2 CC10 5715 15.850 7.771 14.303 -0.5986 0.1156 -0.1654 - 1113CDL2 H10R 5716 15.931 7.708 14.343 -0.1818 -0.3641 -1.7230 - 1113CDL2 CC11 5717 15.830 7.903 14.371 0.4253 0.3636 -0.3518 - 1113CDL2 H11R 5718 15.739 7.956 14.334 -0.1160 0.8294 1.6633 - 1113CDL2 H11S 5719 15.907 7.980 14.347 0.3674 0.2356 -0.9658 - 1113CDL2 CC12 5720 15.827 7.892 14.523 -0.7547 -0.6447 -0.4368 - 1113CDL2 H12R 5721 15.925 7.850 14.555 -1.2527 -1.3991 0.0897 - 1113CDL2 H12S 5722 15.735 7.836 14.549 -0.2769 0.3819 3.4837 - 1113CDL2 CC13 5723 15.823 8.033 14.583 -0.2178 -0.4850 -0.7680 - 1113CDL2 H13R 5724 15.842 8.112 14.508 1.7234 -1.4225 -1.2786 - 1113CDL2 H13S 5725 15.895 8.039 14.667 1.2331 -0.0117 -2.0566 - 1113CDL2 CC14 5726 15.692 8.057 14.659 0.1701 -0.1376 -0.2098 - 1113CDL2 H14R 5727 15.610 8.054 14.584 2.1273 -2.3281 -2.2892 - 1113CDL2 H14S 5728 15.659 7.977 14.728 0.2502 -0.8845 -1.0335 - 1113CDL2 CC15 5729 15.691 8.190 14.734 0.2672 -0.2809 0.0375 - 1113CDL2 H15R 5730 15.591 8.201 14.781 -0.4096 0.4137 -1.5180 - 1113CDL2 H15S 5731 15.709 8.272 14.661 1.2271 -0.2121 0.3580 - 1113CDL2 CC16 5732 15.791 8.201 14.849 0.0374 0.1177 0.2023 - 1113CDL2 H16R 5733 15.764 8.125 14.925 -0.8702 -1.3388 -1.5916 - 1113CDL2 H16S 5734 15.895 8.182 14.818 -0.9800 0.4833 -3.4753 - 1113CDL2 CC17 5735 15.783 8.338 14.917 0.1247 0.0251 0.4081 - 1113CDL2 H17R 5736 15.803 8.413 14.837 -3.2470 1.5065 0.9665 - 1113CDL2 H17S 5737 15.679 8.365 14.944 0.1262 -0.2878 0.7384 - 1113CDL2 CC18 5738 15.885 8.359 15.029 0.0820 0.0201 0.4518 - 1113CDL2 H18R 5739 15.844 8.304 15.117 1.6544 1.1702 1.8986 - 1113CDL2 H18S 5740 15.899 8.467 15.048 0.0935 0.3488 -1.4623 - 1113CDL2 H18T 5741 15.976 8.304 14.999 -0.3524 -0.1813 -0.5056 - 1113CDL2 CD3 5742 15.199 7.749 13.842 0.3171 0.5621 0.3127 - 1113CDL2 H3X 5743 15.259 7.665 13.881 -1.1954 -0.2040 1.0117 - 1113CDL2 H3Y 5744 15.261 7.827 13.793 -0.5170 0.2476 -1.2792 - 1113CDL2 CD4 5745 15.142 7.830 13.959 0.5865 0.2029 0.6881 - 1113CDL2 H4X 5746 15.083 7.761 14.023 0.8401 -0.3026 0.3742 - 1113CDL2 H4Y 5747 15.073 7.911 13.926 -0.9530 -1.1523 0.5626 - 1113CDL2 CD5 5748 15.261 7.889 14.035 0.8467 0.1501 0.3355 - 1113CDL2 H5X 5749 15.334 7.940 13.968 1.9713 1.0355 2.2351 - 1113CDL2 H5Y 5750 15.312 7.805 14.088 -1.3883 -1.8394 -0.6381 - 1113CDL2 CD6 5751 15.217 7.990 14.140 -0.2971 -0.6442 0.6307 - 1113CDL2 H6X 5752 15.179 8.088 14.104 -1.0438 -0.5275 1.7169 - 1113CDL2 H6Y 5753 15.131 7.948 14.196 -1.7020 0.3068 -0.8118 - 1113CDL2 CD7 5754 15.321 8.011 14.251 0.3195 -0.4972 0.0186 - 1113CDL2 H7X 5755 15.345 7.910 14.292 -2.3389 -0.3198 2.0731 - 1113CDL2 H7Y 5756 15.293 8.062 14.346 0.6856 -0.5548 0.1575 - 1113CDL2 CD8 5757 15.451 8.083 14.215 0.0672 0.0822 0.2609 - 1113CDL2 H8X 5758 15.524 8.062 14.296 -0.6898 0.1390 0.9573 - 1113CDL2 H8Y 5759 15.498 8.030 14.129 -1.5034 -0.7434 -0.0930 - 1113CDL2 CD9 5760 15.445 8.229 14.181 -0.4943 0.1023 0.4028 - 1113CDL2 H9X 5761 15.369 8.271 14.114 -0.7669 -1.4519 -0.2571 - 1113CDL2 CD10 5762 15.542 8.313 14.218 -0.2644 0.2568 -0.5780 - 1113CDL2 H10X 5763 15.527 8.420 14.194 -1.3162 -0.3935 -2.8340 - 1113CDL2 CD11 5764 15.666 8.283 14.297 -0.5837 0.0460 -0.1601 - 1113CDL2 H11X 5765 15.693 8.175 14.300 -0.4467 0.0324 -1.9275 - 1113CDL2 H11Y 5766 15.657 8.314 14.403 -0.3187 -0.4039 -0.0086 - 1113CDL2 CD12 5767 15.789 8.351 14.236 -0.5450 0.1845 0.0567 - 1113CDL2 H12X 5768 15.763 8.452 14.199 0.0117 0.1159 -0.5127 - 1113CDL2 H12Y 5769 15.832 8.288 14.154 -1.3854 -0.1249 -0.1534 - 1113CDL2 CD13 5770 15.898 8.374 14.341 -0.6565 -0.1016 0.2352 - 1113CDL2 H13X 5771 15.957 8.280 14.350 0.6491 0.5351 -1.5704 - 1113CDL2 H13Y 5772 15.859 8.373 14.445 3.8799 -2.9432 1.9462 - 1113CDL2 CD14 5773 15.985 8.497 14.319 -0.4214 -0.2758 0.1209 - 1113CDL2 H14X 5774 16.029 8.501 14.217 -0.0433 -0.8790 0.2644 - 1113CDL2 H14Y 5775 15.929 8.592 14.336 -1.4045 -0.1048 -3.9518 - 1113CDL2 CD15 5776 16.103 8.500 14.416 -0.4345 0.5316 0.1134 - 1113CDL2 H15X 5777 16.141 8.396 14.414 -1.5648 0.1033 0.5667 - 1113CDL2 H15Y 5778 16.193 8.558 14.388 -0.0081 -0.2711 -0.1926 - 1113CDL2 CD16 5779 16.063 8.538 14.559 0.4220 0.1314 0.4669 - 1113CDL2 H16X 5780 16.038 8.647 14.557 -1.3416 -0.2110 2.4602 - 1113CDL2 H16Y 5781 15.977 8.478 14.597 -0.0258 0.8900 0.6516 - 1113CDL2 CD17 5782 16.174 8.506 14.660 0.2561 -0.9769 0.2999 - 1113CDL2 H17X 5783 16.185 8.396 14.663 -0.6475 -0.9869 3.6807 - 1113CDL2 H17Y 5784 16.271 8.549 14.628 -0.1909 -0.7477 -0.7520 - 1113CDL2 CD18 5785 16.150 8.554 14.803 -0.5615 0.0430 -0.1754 - 1113CDL2 H18X 5786 16.160 8.665 14.805 0.2173 -0.0412 0.7598 - 1113CDL2 H18Y 5787 16.051 8.519 14.837 -1.3042 0.6470 -1.6846 - 1113CDL2 H18Z 5788 16.227 8.521 14.876 1.8431 1.9524 -1.7961 - 1114CDL2 C3 5789 0.152 15.608 13.900 -0.6943 -0.3023 -0.2983 - 1114CDL2 HG31 5790 0.153 15.517 13.964 -3.0688 -0.8772 -1.0726 - 1114CDL2 HG32 5791 0.069 15.593 13.828 -1.4013 -0.8371 0.6223 - 1114CDL2 P3 5792 0.410 15.563 13.891 -0.0759 0.0239 -0.1887 - 1114CDL2 OP33 5793 0.521 15.649 13.843 -0.6654 0.3899 -0.9098 - 1114CDL2 OP34 5794 0.433 15.419 13.870 -0.6321 -0.1148 0.1488 - 1114CDL2 OP31 5795 0.273 15.611 13.824 -0.4062 -0.4483 0.1581 - 1114CDL2 OP32 5796 0.400 15.582 14.050 -0.0509 -0.0700 -0.1834 - 1114CDL2 C31 5797 0.515 15.574 14.135 -0.1712 0.4382 0.0254 - 1114CDL2 H31J 5798 0.485 15.541 14.237 0.7558 0.2265 0.2221 - 1114CDL2 H31K 5799 0.590 15.499 14.104 0.1697 -0.1697 2.2672 - 1114CDL2 C2 5800 0.136 15.735 13.985 -0.5810 -0.1424 -0.5213 - 1114CDL2 HG22 5801 0.234 15.763 14.030 -0.7235 -0.1056 -0.2337 - 1114CDL2 OG12 5802 0.091 15.844 13.906 -0.4893 0.0663 -0.2846 - 1114CDL2 HO12 5803 -0.002 15.823 13.892 -0.4735 -0.3143 0.1676 - 1114CDL2 C1 5804 0.027 15.722 14.092 -0.3295 0.8958 -0.1313 - 1114CDL2 HG11 5805 0.013 15.821 14.141 -1.7405 -0.4640 2.2109 - 1114CDL2 HG12 5806 0.057 15.652 14.173 -1.0622 0.2804 -0.3998 - 1114CDL2 P1 5807 -0.174 15.561 14.034 -0.2062 -0.0831 -0.1549 - 1114CDL2 OP13 5808 -0.316 15.579 13.996 -0.2616 -0.4462 -0.1202 - 1114CDL2 OP14 5809 -0.094 15.467 13.951 0.5041 0.0213 0.4048 - 1114CDL2 OP11 5810 -0.100 15.704 14.030 -0.3950 0.0226 0.2524 - 1114CDL2 OP12 5811 -0.174 15.529 14.190 0.3016 0.2488 -0.0883 - 1114CDL2 C11 5812 -0.083 15.432 14.243 0.0518 -0.0480 -0.2074 - 1114CDL2 H11J 5813 0.015 15.441 14.191 0.4168 0.3503 0.5532 - 1114CDL2 H11K 5814 -0.111 15.326 14.224 0.2017 0.2717 -2.2309 - 1114CDL2 C12 5815 -0.066 15.453 14.394 0.4247 -0.1667 -0.2282 - 1114CDL2 H12J 5816 -0.153 15.412 14.449 0.9913 -1.1096 -0.0143 - 1114CDL2 O12 5817 -0.031 15.588 14.423 -0.2033 0.0186 -0.3697 - 1114CDL2 CA1 5818 -0.137 15.656 14.467 0.0473 0.1470 0.0390 - 1114CDL2 OA1 5819 -0.252 15.620 14.450 -0.0009 0.4600 -0.2784 - 1114CDL2 CA2 5820 -0.095 15.776 14.551 -0.2199 0.3372 -0.0911 - 1114CDL2 H2A 5821 0.008 15.806 14.524 0.2739 -0.2470 1.1006 - 1114CDL2 H2B 5822 -0.170 15.849 14.512 -0.3978 -0.4014 -1.1295 - 1114CDL2 C13 5823 0.055 15.371 14.444 0.4560 0.0027 -0.0279 - 1114CDL2 H13J 5824 0.147 15.424 14.413 1.5686 -1.5524 0.6148 - 1114CDL2 H13K 5825 0.046 15.275 14.388 0.4690 -0.9810 1.6844 - 1114CDL2 O13 5826 0.035 15.361 14.585 0.0286 0.0352 -0.0787 - 1114CDL2 CB1 5827 0.143 15.343 14.661 -0.0044 -0.0742 -0.0642 - 1114CDL2 OB1 5828 0.258 15.341 14.621 -0.0244 0.1620 -0.1324 - 1114CDL2 CB2 5829 0.103 15.326 14.807 0.3709 0.5024 0.1120 - 1114CDL2 H2D 5830 0.013 15.389 14.825 -0.3290 -0.4269 -0.1462 - 1114CDL2 H2E 5831 0.183 15.380 14.862 -0.3675 1.3030 0.4086 - 1114CDL2 C32 5832 0.588 15.707 14.160 0.0863 0.3187 -0.0863 - 1114CDL2 H32J 5833 0.625 15.733 14.059 0.5039 1.7321 0.4213 - 1114CDL2 O32 5834 0.689 15.693 14.260 -0.0873 -0.4334 -0.0195 - 1114CDL2 CC1 5835 0.788 15.782 14.253 -0.1169 -0.4154 -0.1805 - 1114CDL2 OC1 5836 0.815 15.864 14.166 0.1013 -0.1817 0.1028 - 1114CDL2 CC2 5837 0.859 15.779 14.387 -0.1969 0.6476 -0.1102 - 1114CDL2 H2R 5838 0.868 15.675 14.425 2.8418 0.6271 -0.8574 - 1114CDL2 H2S 5839 0.801 15.845 14.455 1.0915 -1.7335 3.3455 - 1114CDL2 C33 5840 0.495 15.821 14.207 0.2818 0.2120 0.5593 - 1114CDL2 H33J 5841 0.556 15.913 14.202 -0.4239 0.6425 -0.2049 - 1114CDL2 H33K 5842 0.420 15.833 14.126 -1.8738 0.1630 2.5495 - 1114CDL2 O33 5843 0.425 15.795 14.329 -0.4701 -0.4862 -0.0158 - 1114CDL2 CD1 5844 0.477 15.830 14.446 0.0361 0.0436 -0.4002 - 1114CDL2 OD1 5845 0.573 15.904 14.463 0.0558 -0.0301 -0.1856 - 1114CDL2 CD2 5846 0.396 15.773 14.562 -0.2445 -0.2692 -0.7562 - 1114CDL2 H2X 5847 0.357 15.857 14.624 0.2787 -0.2936 -0.3951 - 1114CDL2 H2Y 5848 0.309 15.718 14.521 -0.5554 0.3446 -0.9323 - 1114CDL2 CA3 5849 -0.122 15.759 14.701 -0.3400 0.2978 -0.1252 - 1114CDL2 H3A 5850 -0.220 15.706 14.706 1.0436 -2.1357 1.5528 - 1114CDL2 H3B 5851 -0.137 15.862 14.740 -0.7029 0.2470 -0.1252 - 1114CDL2 CA4 5852 -0.015 15.678 14.774 -0.7269 -0.0097 0.1102 - 1114CDL2 H4A 5853 0.005 15.574 14.739 0.0248 -0.5357 2.0736 - 1114CDL2 H4B 5854 0.081 15.728 14.750 0.3619 -1.6813 0.9594 - 1114CDL2 CA5 5855 -0.035 15.682 14.925 -0.1374 0.1656 0.1813 - 1114CDL2 H5A 5856 -0.082 15.774 14.965 -1.3142 0.3661 -1.6994 - 1114CDL2 H5B 5857 -0.102 15.597 14.952 2.9290 -2.5619 -0.6372 - 1114CDL2 CA6 5858 0.097 15.655 14.999 -0.3012 0.3505 0.5383 - 1114CDL2 H6A 5859 0.167 15.741 14.996 0.3416 -0.2200 -0.8135 - 1114CDL2 H6B 5860 0.138 15.567 14.945 -0.1123 1.6937 -1.5198 - 1114CDL2 CA7 5861 0.072 15.610 15.143 -0.8611 0.2580 0.4176 - 1114CDL2 H7A 5862 0.167 15.564 15.176 -1.5223 -0.5218 1.2601 - 1114CDL2 H7B 5863 0.002 15.524 15.155 -0.0470 -0.7729 -2.0511 - 1114CDL2 CA8 5864 0.048 15.720 15.246 0.4236 0.3952 0.5608 - 1114CDL2 H8A 5865 -0.050 15.763 15.217 0.0794 0.2994 1.5733 - 1114CDL2 H8B 5866 0.123 15.799 15.226 -1.1569 2.1978 1.6839 - 1114CDL2 CA9 5867 0.041 15.682 15.392 -0.2642 -0.2188 0.3695 - 1114CDL2 H9A 5868 -0.057 15.653 15.432 0.2356 -0.6195 1.3009 - 1114CDL2 CA10 5869 0.151 15.671 15.467 0.0904 0.2700 -0.0774 - 1114CDL2 H10A 5870 0.138 15.641 15.572 -0.4344 -0.8736 -0.4750 - 1114CDL2 CA11 5871 0.293 15.693 15.422 -0.0176 0.0834 -0.5039 - 1114CDL2 H11A 5872 0.323 15.629 15.337 1.4923 -0.0732 0.1444 - 1114CDL2 H11B 5873 0.302 15.799 15.387 1.1273 0.0567 -0.3093 - 1114CDL2 CA12 5874 0.395 15.666 15.533 -0.5791 0.2141 0.0501 - 1114CDL2 H12A 5875 0.381 15.733 15.620 -1.7632 1.9570 -1.4630 - 1114CDL2 H12B 5876 0.378 15.562 15.568 -1.4388 0.4430 0.3009 - 1114CDL2 CA13 5877 0.538 15.695 15.486 -0.5439 -0.1554 -0.0799 - 1114CDL2 H13A 5878 0.564 15.629 15.401 -2.2205 -0.2392 -0.5324 - 1114CDL2 H13B 5879 0.543 15.800 15.451 -0.7345 -0.0259 0.2959 - 1114CDL2 CA14 5880 0.639 15.668 15.598 -0.1998 -0.0586 -0.3688 - 1114CDL2 H14A 5881 0.649 15.558 15.609 0.0840 -0.1417 -1.4741 - 1114CDL2 H14B 5882 0.611 15.720 15.693 -0.5453 2.0651 -1.6351 - 1114CDL2 CA15 5883 0.777 15.723 15.563 -0.2470 -0.0213 -0.4819 - 1114CDL2 H15A 5884 0.766 15.831 15.538 1.1582 -0.1090 -1.5135 - 1114CDL2 H15B 5885 0.836 15.718 15.657 -0.3138 0.5234 -0.4090 - 1114CDL2 CA16 5886 0.856 15.658 15.450 0.4240 -0.0446 -0.0036 - 1114CDL2 H16A 5887 0.888 15.559 15.490 -0.5945 -0.4277 -0.1679 - 1114CDL2 H16B 5888 0.790 15.642 15.362 -0.9540 -0.4898 1.1015 - 1114CDL2 CA17 5889 0.975 15.736 15.394 -0.1690 0.3869 -0.6526 - 1114CDL2 H17A 5890 0.949 15.844 15.380 -1.1500 -0.0141 -1.9133 - 1114CDL2 H17B 5891 1.055 15.727 15.470 0.1141 1.8637 -0.7622 - 1114CDL2 CA18 5892 1.018 15.690 15.255 -0.3051 -0.4008 -0.4347 - 1114CDL2 H18A 5893 1.032 15.580 15.261 1.1926 -0.1778 0.2484 - 1114CDL2 H18B 5894 0.938 15.716 15.182 0.8821 1.4092 -1.0806 - 1114CDL2 H18C 5895 1.106 15.741 15.211 -2.5581 3.0593 -1.0212 - 1114CDL2 CB3 5896 0.104 15.182 14.860 -0.1751 0.4782 0.0313 - 1114CDL2 H3D 5897 0.045 15.119 14.789 -0.9219 -0.0101 1.0801 - 1114CDL2 H3E 5898 0.207 15.141 14.858 0.3768 1.8562 -0.0534 - 1114CDL2 CB4 5899 0.045 15.173 15.001 -0.2509 0.2157 -0.0217 - 1114CDL2 H4D 5900 -0.061 15.206 15.005 -0.3231 -0.0958 0.5527 - 1114CDL2 H4E 5901 0.038 15.065 15.026 4.1889 0.3647 2.0201 - 1114CDL2 CB5 5902 0.129 15.241 15.110 0.1217 0.1203 -0.2526 - 1114CDL2 H5D 5903 0.146 15.347 15.081 1.4766 0.6207 2.4051 - 1114CDL2 H5E 5904 0.229 15.194 15.119 -0.4561 -0.7907 1.5296 - 1114CDL2 CB6 5905 0.051 15.243 15.242 0.0794 -0.2802 -0.2632 - 1114CDL2 H6D 5906 -0.059 15.236 15.226 0.1927 -0.1758 -1.1131 - 1114CDL2 H6E 5907 0.076 15.339 15.293 0.6979 -0.6724 0.1735 - 1114CDL2 CB7 5908 0.096 15.134 15.338 0.0522 -0.3158 -0.2981 - 1114CDL2 H7D 5909 0.069 15.033 15.299 2.4634 -0.1808 -2.3536 - 1114CDL2 H7E 5910 0.207 15.128 15.341 0.0106 -1.1002 -0.3030 - 1114CDL2 CB8 5911 0.047 15.152 15.482 -0.2840 0.0909 -0.4640 - 1114CDL2 H8D 5912 0.065 15.258 15.511 1.4731 -0.0738 -0.9465 - 1114CDL2 H8E 5913 -0.063 15.141 15.490 -0.3797 -0.4960 -2.5586 - 1114CDL2 CB9 5914 0.107 15.049 15.574 -0.3064 0.4292 -0.0535 - 1114CDL2 H9D 5915 0.120 14.948 15.532 -0.6531 1.0984 -1.7606 - 1114CDL2 CB10 5916 0.164 15.081 15.690 0.0758 -0.4197 0.0004 - 1114CDL2 H10D 5917 0.198 14.994 15.749 1.1364 1.4049 2.1101 - 1114CDL2 CB11 5918 0.173 15.221 15.745 -0.2428 -0.4132 0.0147 - 1114CDL2 H11D 5919 0.212 15.287 15.665 -0.0650 -1.2848 -0.6191 - 1114CDL2 H11E 5920 0.248 15.220 15.826 0.5161 -0.2460 -0.6889 - 1114CDL2 CB12 5921 0.043 15.276 15.805 -0.1596 -0.2364 0.0439 - 1114CDL2 H12D 5922 -0.042 15.265 15.735 -0.7484 -2.1307 1.0425 - 1114CDL2 H12E 5923 0.012 15.227 15.900 -1.0372 -1.1800 -0.7244 - 1114CDL2 CB13 5924 0.063 15.425 15.833 0.0758 -0.2614 -0.0188 - 1114CDL2 H13D 5925 0.151 15.441 15.899 0.0999 1.2703 -0.4180 - 1114CDL2 H13E 5926 0.090 15.469 15.735 -0.4016 2.3364 1.0268 - 1114CDL2 CB14 5927 -0.056 15.491 15.902 -0.2213 -0.2949 -0.5012 - 1114CDL2 H14D 5928 -0.082 15.441 15.998 -3.3871 -0.3213 -1.3392 - 1114CDL2 H14E 5929 -0.142 15.480 15.832 -0.5554 0.1856 -0.1679 - 1114CDL2 CB15 5930 -0.046 15.643 15.916 0.0050 -0.3326 -0.1467 - 1114CDL2 H15D 5931 0.058 15.675 15.937 -0.1958 0.8148 -0.8814 - 1114CDL2 H15E 5932 -0.118 15.676 15.993 1.7268 0.6345 1.0442 - 1114CDL2 CB16 5933 -0.095 15.718 15.791 -0.2707 0.0766 0.2074 - 1114CDL2 H16D 5934 -0.022 15.713 15.707 -0.1775 -1.2712 0.3559 - 1114CDL2 H16E 5935 -0.185 15.661 15.760 0.0270 -0.7787 0.8815 - 1114CDL2 CB17 5936 -0.127 15.867 15.807 0.1018 0.2170 -0.3739 - 1114CDL2 H17D 5937 -0.186 15.868 15.900 -0.9042 -0.1265 -1.0064 - 1114CDL2 H17E 5938 -0.038 15.930 15.830 0.4712 0.1152 -1.5046 - 1114CDL2 CB18 5939 -0.196 15.913 15.679 -0.2709 -0.5218 -0.4361 - 1114CDL2 H18D 5940 -0.287 15.850 15.665 -0.5491 -0.0716 -0.7099 - 1114CDL2 H18E 5941 -0.122 15.890 15.600 0.8309 -0.8913 0.7068 - 1114CDL2 H18F 5942 -0.237 16.016 15.685 -2.4581 -1.4190 0.2776 - 1114CDL2 CC3 5943 0.999 15.835 14.366 0.0438 0.0869 -0.0150 - 1114CDL2 H3R 5944 1.052 15.828 14.464 2.1364 2.6472 -0.9655 - 1114CDL2 H3S 5945 0.998 15.939 14.328 0.3397 0.0193 -0.2096 - 1114CDL2 CC4 5946 1.086 15.749 14.274 -0.0812 -0.3889 0.3064 - 1114CDL2 H4R 5947 1.170 15.798 14.221 0.1862 0.0391 1.1336 - 1114CDL2 H4S 5948 1.016 15.706 14.199 0.2660 0.9809 -0.8102 - 1114CDL2 CC5 5949 1.161 15.636 14.345 0.2781 -0.3586 -0.0204 - 1114CDL2 H5R 5950 1.092 15.564 14.392 0.5976 1.0793 2.6980 - 1114CDL2 H5S 5951 1.215 15.669 14.437 1.7828 2.0961 -1.7645 - 1114CDL2 CC6 5952 1.256 15.556 14.256 0.4813 0.0506 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1115CDL2 CA8 6112 8.486 2.557 15.483 0.5396 0.4576 0.4005 - 1115CDL2 H8A 6113 8.545 2.572 15.576 1.3005 -0.6133 0.0954 - 1115CDL2 H8B 6114 8.425 2.463 15.479 2.5634 -0.8425 0.1714 - 1115CDL2 CA9 6115 8.390 2.671 15.463 0.5588 0.4044 0.0673 - 1115CDL2 H9A 6116 8.314 2.660 15.384 0.5678 0.5063 0.0457 - 1115CDL2 CA10 6117 8.380 2.780 15.540 -0.0864 -0.0220 0.5945 - 1115CDL2 H10A 6118 8.311 2.855 15.499 -0.0270 0.1593 0.8246 - 1115CDL2 CA11 6119 8.467 2.825 15.654 0.3165 -0.0893 0.3155 - 1115CDL2 H11A 6120 8.555 2.762 15.679 0.8991 0.7729 0.3831 - 1115CDL2 H11B 6121 8.497 2.930 15.634 1.4229 -0.0349 2.2793 - 1115CDL2 CA12 6122 8.376 2.834 15.777 -0.2426 0.6554 -0.1600 - 1115CDL2 H12A 6123 8.438 2.892 15.848 -1.1108 0.3531 0.8420 - 1115CDL2 H12B 6124 8.345 2.737 15.820 -0.8006 0.8361 -0.1396 - 1115CDL2 CA13 6125 8.241 2.904 15.752 -0.2620 0.5769 -0.3047 - 1115CDL2 H13A 6126 8.245 2.993 15.687 -1.5823 0.8788 0.0364 - 1115CDL2 H13B 6127 8.173 2.835 15.698 -0.2757 1.1002 -0.9542 - 1115CDL2 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14.713 0.2321 -0.1888 0.5010 - 1119CDL2 OP32 7036 14.790 0.697 14.940 -0.5169 -0.0309 0.0703 - 1119CDL2 C31 7037 14.705 0.642 15.041 0.2763 0.3098 0.9185 - 1119CDL2 H31J 7038 14.628 0.712 15.082 -1.2358 -1.2510 0.7302 - 1119CDL2 H31K 7039 14.647 0.558 14.999 -1.9277 0.9261 2.6820 - 1119CDL2 C2 7040 14.984 0.505 14.749 0.2684 -0.3880 -0.1921 - 1119CDL2 HG22 7041 15.013 0.578 14.828 0.1452 0.4659 -0.9468 - 1119CDL2 OG12 7042 15.049 0.385 14.790 -0.1441 -0.6666 -0.3587 - 1119CDL2 HO12 7043 15.043 0.377 14.886 1.0857 3.3066 0.0819 - 1119CDL2 C1 7044 15.035 0.554 14.613 0.1205 0.7959 0.1762 - 1119CDL2 HG11 7045 14.985 0.650 14.590 -1.3182 -0.5763 -2.5425 - 1119CDL2 HG12 7046 15.003 0.480 14.537 -0.8781 1.1198 0.2837 - 1119CDL2 P1 7047 15.238 0.709 14.597 -0.0946 0.1923 0.1723 - 1119CDL2 OP13 7048 15.158 0.800 14.511 -0.4045 0.0957 0.3592 - 1119CDL2 OP14 7049 15.382 0.692 14.568 -0.1776 -0.5743 0.2260 - 1119CDL2 OP11 7050 15.178 0.561 14.601 0.1527 0.0873 0.1527 - 1119CDL2 OP12 7051 15.226 0.762 14.747 0.1138 0.4855 0.0896 - 1119CDL2 C11 7052 15.299 0.707 14.857 -0.5898 -0.1806 0.2155 - 1119CDL2 H11J 7053 15.230 0.705 14.944 -0.6642 -0.2583 0.1578 - 1119CDL2 H11K 7054 15.333 0.605 14.829 -2.8501 -0.9535 0.2279 - 1119CDL2 C12 7055 15.425 0.782 14.903 -0.2656 -0.4504 -0.2524 - 1119CDL2 H12J 7056 15.512 0.733 14.855 0.4808 1.1335 -0.5165 - 1119CDL2 O12 7057 15.444 0.772 15.045 0.0279 0.0881 -0.2459 - 1119CDL2 CA1 7058 15.447 0.647 15.089 -0.4565 0.0798 -0.2342 - 1119CDL2 OA1 7059 15.476 0.545 15.029 0.2576 0.0812 0.1028 - 1119CDL2 CA2 7060 15.410 0.640 15.237 -0.1451 0.5952 -0.1332 - 1119CDL2 H2A 7061 15.354 0.734 15.257 -1.4695 0.1977 -1.9086 - 1119CDL2 H2B 7062 15.327 0.568 15.254 -0.1672 0.7063 0.1904 - 1119CDL2 C13 7063 15.434 0.928 14.857 -0.1898 -0.2395 0.4439 - 1119CDL2 H13J 7064 15.465 0.926 14.751 -1.6319 0.4684 0.0141 - 1119CDL2 H13K 7065 15.333 0.974 14.861 -0.1386 0.0713 -1.6465 - 1119CDL2 O13 7066 15.534 1.001 14.929 -0.1246 0.2539 -0.1417 - 1119CDL2 CB1 7067 15.487 1.056 15.042 -0.0024 0.1553 -0.0394 - 1119CDL2 OB1 7068 15.371 1.056 15.080 0.1407 -0.0791 0.3945 - 1119CDL2 CB2 7069 15.598 1.145 15.097 0.5591 -0.5596 -0.0005 - 1119CDL2 H2D 7070 15.698 1.106 15.067 0.7915 0.4745 -0.5572 - 1119CDL2 H2E 7071 15.590 1.245 15.049 1.0203 -1.3112 -1.6697 - 1119CDL2 C32 7072 14.795 0.597 15.157 0.4323 -0.3315 0.5423 - 1119CDL2 H32J 7073 14.869 0.523 15.119 -0.1410 -0.8870 0.5213 - 1119CDL2 O32 7074 14.720 0.528 15.256 0.0131 0.2426 0.6244 - 1119CDL2 CC1 7075 14.676 0.406 15.224 -0.1175 0.4715 -0.0741 - 1119CDL2 OC1 7076 14.680 0.349 15.117 -0.3625 -0.0150 0.1795 - 1119CDL2 CC2 7077 14.590 0.346 15.335 -0.1048 0.4354 -0.0780 - 1119CDL2 H2R 7078 14.649 0.350 15.428 3.3388 -0.7641 -2.1944 - 1119CDL2 H2S 7079 14.500 0.412 15.341 0.1126 0.4081 3.3332 - 1119CDL2 C33 7080 14.860 0.718 15.226 -0.4905 -0.0297 0.8768 - 1119CDL2 H33J 7081 14.787 0.797 15.253 -3.1612 -2.2725 0.1582 - 1119CDL2 H33K 7082 14.911 0.783 15.152 -0.9949 0.4627 0.9549 - 1119CDL2 O33 7083 14.952 0.690 15.333 0.1871 -0.1512 0.2700 - 1119CDL2 CD1 7084 14.908 0.693 15.459 0.3079 -0.5562 0.3237 - 1119CDL2 OD1 7085 14.792 0.713 15.489 0.3369 0.1838 -0.0663 - 1119CDL2 CD2 7086 15.027 0.681 15.553 0.1683 -0.3399 0.5418 - 1119CDL2 H2X 7087 15.001 0.592 15.614 1.0519 -0.8110 0.2458 - 1119CDL2 H2Y 7088 15.123 0.653 15.504 -0.2830 -1.0549 0.0896 - 1119CDL2 CA3 7089 15.532 0.627 15.328 -0.5956 -0.6947 0.3040 - 1119CDL2 H3A 7090 15.502 0.645 15.434 -2.6465 1.1998 -0.5951 - 1119CDL2 H3B 7091 15.609 0.698 15.291 -1.1910 -1.1520 -1.8458 - 1119CDL2 CA4 7092 15.590 0.485 15.323 0.0195 -0.4280 -0.0588 - 1119CDL2 H4A 7093 15.509 0.410 15.333 -1.5691 1.0736 -1.5168 - 1119CDL2 H4B 7094 15.643 0.454 15.231 -1.9340 1.1397 -1.7140 - 1119CDL2 CA5 7095 15.688 0.464 15.439 0.3126 0.3331 -0.1608 - 1119CDL2 H5A 7096 15.635 0.505 15.529 0.8533 -1.2585 0.8916 - 1119CDL2 H5B 7097 15.698 0.356 15.461 2.0353 0.3875 -0.7347 - 1119CDL2 CA6 7098 15.826 0.522 15.409 0.5677 -0.1915 0.0205 - 1119CDL2 H6A 7099 15.863 0.474 15.316 -1.3297 -1.1315 -0.2546 - 1119CDL2 H6B 7100 15.816 0.629 15.382 1.0569 -0.8011 -2.6570 - 1119CDL2 CA7 7101 15.922 0.504 15.527 -0.3676 0.3847 0.8574 - 1119CDL2 H7A 7102 15.883 0.559 15.615 -0.1320 -1.8263 2.3631 - 1119CDL2 H7B 7103 16.022 0.539 15.493 0.1323 -1.0593 0.8531 - 1119CDL2 CA8 7104 15.936 0.359 15.574 0.2158 0.3031 0.4474 - 1119CDL2 H8A 7105 15.960 0.295 15.486 1.8265 1.5571 -0.0184 - 1119CDL2 H8B 7106 15.833 0.328 15.603 -0.2058 0.9940 -0.2999 - 1119CDL2 CA9 7107 16.029 0.326 15.687 0.2630 0.5193 0.4809 - 1119CDL2 H9A 7108 16.127 0.284 15.662 0.5308 1.3402 0.1510 - 1119CDL2 CA10 7109 16.004 0.342 15.818 0.2151 0.5040 0.4628 - 1119CDL2 H10A 7110 15.901 0.373 15.841 0.1192 -0.5256 1.4623 - 1119CDL2 CA11 7111 16.098 0.300 15.927 0.0102 0.1554 0.5057 - 1119CDL2 H11A 7112 16.181 0.374 15.924 -0.4682 0.6580 -0.4709 - 1119CDL2 H11B 7113 16.053 0.305 16.029 -0.3004 -0.5295 0.3996 - 1119CDL2 CA12 7114 16.148 0.156 15.913 0.2208 0.2591 0.1803 - 1119CDL2 H12A 7115 16.228 0.153 15.837 0.5063 -1.6544 0.5671 - 1119CDL2 H12B 7116 16.068 0.086 15.880 1.4473 -0.8343 -0.4795 - 1119CDL2 CA13 7117 16.197 0.113 16.051 -0.3572 -0.3488 0.2043 - 1119CDL2 H13A 7118 16.101 0.109 16.107 0.5105 0.7177 1.7652 - 1119CDL2 H13B 7119 16.264 0.184 16.104 0.1771 -0.2903 -0.5521 - 1119CDL2 CA14 7120 16.273 -0.020 16.057 0.2578 -0.0401 -0.7578 - 1119CDL2 H14A 7121 16.372 -0.004 16.010 1.8264 -0.6548 2.3091 - 1119CDL2 H14B 7122 16.295 -0.025 16.166 -0.4877 -0.9358 -0.6446 - 1119CDL2 CA15 7123 16.207 -0.151 16.014 0.1403 -0.1008 -0.3965 - 1119CDL2 H15A 7124 16.217 -0.159 15.903 0.6974 -0.4659 -0.3326 - 1119CDL2 H15B 7125 16.270 -0.231 16.060 1.1828 0.8767 -0.1106 - 1119CDL2 CA16 7126 16.064 -0.173 16.061 0.4994 -0.2828 0.5918 - 1119CDL2 H16A 7127 15.999 -0.101 16.007 -0.9395 1.2510 4.3368 - 1119CDL2 H16B 7128 16.030 -0.276 16.035 0.0703 0.0574 -0.1775 - 1119CDL2 CA17 7129 16.055 -0.161 16.213 0.1291 -0.1128 0.5682 - 1119CDL2 H17A 7130 16.112 -0.240 16.266 0.0762 0.5828 1.6653 - 1119CDL2 H17B 7131 16.091 -0.062 16.251 1.3842 0.1684 -1.3676 - 1119CDL2 CA18 7132 15.915 -0.161 16.274 -0.2359 0.0744 -0.2745 - 1119CDL2 H18A 7133 15.871 -0.262 16.262 -1.3420 0.6561 -1.1213 - 1119CDL2 H18B 7134 15.915 -0.146 16.384 -0.9789 3.6951 -0.7438 - 1119CDL2 H18C 7135 15.851 -0.084 16.226 -2.2953 -0.9743 0.7731 - 1119CDL2 CB3 7136 15.594 1.160 15.249 0.3023 -0.1006 -0.0520 - 1119CDL2 H3D 7137 15.600 1.057 15.291 0.6030 1.2559 3.1966 - 1119CDL2 H3E 7138 15.494 1.200 15.277 0.1324 0.8322 -1.9465 - 1119CDL2 CB4 7139 15.716 1.234 15.304 -0.1066 0.7985 -0.3497 - 1119CDL2 H4D 7140 15.808 1.199 15.252 -2.1055 -1.0528 -2.6913 - 1119CDL2 H4E 7141 15.710 1.341 15.274 0.2104 0.9942 0.2978 - 1119CDL2 CB5 7142 15.725 1.209 15.454 -0.4270 -0.5249 -0.5426 - 1119CDL2 H5D 7143 15.641 1.241 15.520 -1.0365 -1.3442 -0.9164 - 1119CDL2 H5E 7144 15.739 1.100 15.468 -0.5556 -0.6297 -1.2596 - 1119CDL2 CB6 7145 15.858 1.272 15.498 -0.4577 -0.7534 -0.1209 - 1119CDL2 H6D 7146 15.939 1.254 15.424 -0.0287 -0.0416 0.1788 - 1119CDL2 H6E 7147 15.843 1.382 15.487 -0.3617 -0.9153 -2.0671 - 1119CDL2 CB7 7148 15.891 1.222 15.638 -0.2329 -0.4507 -0.0580 - 1119CDL2 H7D 7149 15.797 1.173 15.672 -2.4671 2.7660 -1.5951 - 1119CDL2 H7E 7150 15.976 1.152 15.626 0.1790 -0.1019 0.8603 - 1119CDL2 CB8 7151 15.924 1.329 15.741 -0.6673 0.1124 -0.5029 - 1119CDL2 H8D 7152 15.942 1.265 15.830 0.0437 -1.1723 -1.5675 - 1119CDL2 H8E 7153 16.020 1.378 15.712 -0.1383 -1.0865 -0.7750 - 1119CDL2 CB9 7154 15.814 1.428 15.771 -0.6316 -0.0953 0.3299 - 1119CDL2 H9D 7155 15.712 1.389 15.779 -0.7892 0.1158 -0.6419 - 1119CDL2 CB10 7156 15.837 1.560 15.763 0.6291 -0.2816 0.7801 - 1119CDL2 H10D 7157 15.750 1.626 15.769 1.3532 0.7794 -0.3612 - 1119CDL2 CB11 7158 15.964 1.639 15.757 0.5122 -0.2102 -0.6689 - 1119CDL2 H11D 7159 15.998 1.682 15.854 2.1159 -0.2221 -1.2080 - 1119CDL2 H11E 7160 16.046 1.572 15.723 3.6071 1.4677 3.3411 - 1119CDL2 CB12 7161 15.941 1.743 15.647 0.0267 0.6627 0.2669 - 1119CDL2 H12D 7162 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1119CDL2 H17E 7178 15.983 2.337 15.474 -0.4116 2.6096 -2.5254 - 1119CDL2 CB18 7179 15.914 2.317 15.267 -0.5159 -0.5433 -0.2671 - 1119CDL2 H18D 7180 15.849 2.256 15.201 -2.7825 0.7527 0.7304 - 1119CDL2 H18E 7181 15.845 2.403 15.281 0.5962 0.0389 1.6237 - 1119CDL2 H18F 7182 15.990 2.365 15.202 1.6523 -0.1538 2.5263 - 1119CDL2 CC3 7183 14.564 0.196 15.324 -0.3394 0.4761 -0.0633 - 1119CDL2 H3R 7184 14.658 0.148 15.358 -1.7972 -0.1123 3.2258 - 1119CDL2 H3S 7185 14.546 0.157 15.221 0.0532 0.8742 -0.2793 - 1119CDL2 CC4 7186 14.451 0.163 15.422 0.2374 -0.1928 0.3872 - 1119CDL2 H4R 7187 14.364 0.229 15.404 -0.2543 -1.2184 -0.9857 - 1119CDL2 H4S 7188 14.492 0.171 15.525 -0.7782 -2.4049 0.9789 - 1119CDL2 CC5 7189 14.425 0.012 15.421 0.4717 -0.2203 -0.9908 - 1119CDL2 H5R 7190 14.438 -0.024 15.316 2.0972 2.4599 -1.7265 - 1119CDL2 H5S 7191 14.321 -0.019 15.440 -0.4091 3.6562 0.5409 - 1119CDL2 CC6 7192 14.529 -0.071 15.498 0.2330 0.5823 0.1962 - 1119CDL2 H6R 7193 14.556 -0.166 15.448 1.5252 0.0587 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16.278 0.459 16.178 0.9826 -1.0748 1.9200 - 1119CDL2 CD18 7273 16.269 0.406 16.396 -0.0506 0.3408 0.2712 - 1119CDL2 H18X 7274 16.182 0.424 16.463 1.7591 -0.5092 2.8916 - 1119CDL2 H18Y 7275 16.267 0.296 16.389 -0.5512 0.2896 1.1562 - 1119CDL2 H18Z 7276 16.361 0.457 16.433 0.7492 0.0459 -1.3142 - 1120CDL2 C3 7277 14.585 1.602 14.717 0.0320 -0.5186 -0.3062 - 1120CDL2 HG31 7278 14.496 1.556 14.764 0.2863 0.3346 1.0513 - 1120CDL2 HG32 7279 14.655 1.631 14.798 -0.2372 -0.7791 0.0191 - 1120CDL2 P3 7280 14.804 1.446 14.679 0.0729 0.0078 -0.0812 - 1120CDL2 OP33 7281 14.902 1.523 14.600 0.0171 -0.3065 -0.4625 - 1120CDL2 OP34 7282 14.802 1.299 14.657 0.1411 -0.0500 0.3117 - 1120CDL2 OP31 7283 14.658 1.503 14.644 -0.0322 -0.4637 -0.4290 - 1120CDL2 OP32 7284 14.837 1.461 14.834 0.4047 -0.0461 -0.1400 - 1120CDL2 C31 7285 14.768 1.396 14.941 -0.1516 0.4510 -0.2005 - 1120CDL2 H31J 7286 14.765 1.287 14.920 0.1347 0.2878 0.5730 - 1120CDL2 H31K 7287 14.663 1.433 14.950 -1.1477 -2.3608 -0.2658 - 1120CDL2 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1120CDL2 H12J 7304 14.794 2.299 14.641 0.4649 0.4687 -0.0533 - 1120CDL2 O12 7305 14.816 2.253 14.843 1.0600 -0.2038 -0.4150 - 1120CDL2 CA1 7306 14.839 2.378 14.881 -0.1763 -0.0398 -0.2236 - 1120CDL2 OA1 7307 14.808 2.479 14.819 0.0755 0.0818 -0.1418 - 1120CDL2 CA2 7308 14.885 2.370 15.026 0.0406 -0.2971 -0.2959 - 1120CDL2 H2A 7309 14.844 2.458 15.081 3.2914 0.5630 0.7394 - 1120CDL2 H2B 7310 14.852 2.278 15.079 0.5794 1.2749 2.8169 - 1120CDL2 C13 7311 14.596 2.293 14.749 0.1311 -0.0759 -0.1848 - 1120CDL2 H13J 7312 14.543 2.223 14.817 0.8709 -0.8475 -0.4008 - 1120CDL2 H13K 7313 14.590 2.385 14.811 1.8475 -0.6367 0.8313 - 1120CDL2 O13 7314 14.535 2.311 14.621 -0.1142 0.0269 -0.0543 - 1120CDL2 CB1 7315 14.559 2.404 14.528 0.0867 -0.2119 -0.2407 - 1120CDL2 OB1 7316 14.519 2.389 14.414 -0.1830 0.0453 -0.1792 - 1120CDL2 CB2 7317 14.628 2.531 14.578 0.0873 0.0831 -0.9952 - 1120CDL2 H2D 7318 14.594 2.555 14.681 -0.0778 0.8235 -1.2231 - 1120CDL2 H2E 7319 14.736 2.504 14.578 -0.2702 -1.3594 0.5282 - 1120CDL2 C32 7320 14.834 1.416 15.079 0.0170 -0.1580 -0.1890 - 1120CDL2 H32J 7321 14.943 1.399 15.067 0.2099 -0.1198 1.5153 - 1120CDL2 O32 7322 14.765 1.337 15.177 -0.2365 -0.1159 -0.3354 - 1120CDL2 CC1 7323 14.785 1.206 15.171 0.0801 -0.0721 -0.2515 - 1120CDL2 OC1 7324 14.869 1.146 15.105 0.5215 0.1897 0.0640 - 1120CDL2 CC2 7325 14.693 1.143 15.275 -0.1884 0.1926 -0.3415 - 1120CDL2 H2R 7326 14.596 1.196 15.261 0.2888 1.4357 1.0825 - 1120CDL2 H2S 7327 14.681 1.035 15.251 0.1048 0.1043 -0.0833 - 1120CDL2 C33 7328 14.822 1.567 15.109 0.1334 -0.1445 -0.2157 - 1120CDL2 H33J 7329 14.861 1.589 15.210 1.0513 0.0051 -0.5989 - 1120CDL2 H33K 7330 14.718 1.607 15.116 -0.0529 -1.1654 2.8446 - 1120CDL2 O33 7331 14.905 1.639 15.018 0.1705 -0.0781 -0.1368 - 1120CDL2 CD1 7332 14.860 1.746 14.952 0.1777 -0.3490 -0.5847 - 1120CDL2 OD1 7333 14.744 1.786 14.946 0.1751 -0.3042 -0.2143 - 1120CDL2 CD2 7334 14.979 1.819 14.893 0.4646 0.0568 0.4801 - 1120CDL2 H2X 7335 14.958 1.915 14.840 -0.5299 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0.8964 2.3557 1.5288 - 1120CDL2 CA8 7352 15.316 2.548 15.461 -0.0821 0.0264 -0.0806 - 1120CDL2 H8A 7353 15.243 2.613 15.514 0.6185 0.7482 0.0154 - 1120CDL2 H8B 7354 15.399 2.622 15.447 -0.2979 1.0567 3.9492 - 1120CDL2 CA9 7355 15.336 2.452 15.575 -0.1528 0.3416 0.1991 - 1120CDL2 H9A 7356 15.255 2.377 15.583 0.9811 -0.6017 2.6221 - 1120CDL2 CA10 7357 15.445 2.431 15.649 0.1227 -0.4129 -0.4122 - 1120CDL2 H10A 7358 15.450 2.350 15.724 -0.7556 -0.1257 -0.0385 - 1120CDL2 CA11 7359 15.565 2.521 15.659 -0.3038 0.1620 -0.3038 - 1120CDL2 H11A 7360 15.589 2.513 15.767 0.3738 -1.2937 -0.5599 - 1120CDL2 H11B 7361 15.534 2.624 15.631 -1.4890 -0.8796 -2.8407 - 1120CDL2 CA12 7362 15.687 2.474 15.578 -0.0959 0.3365 -0.0763 - 1120CDL2 H12A 7363 15.706 2.370 15.615 -1.3736 -0.4109 -1.5487 - 1120CDL2 H12B 7364 15.666 2.449 15.472 -1.4837 -1.9384 0.6968 - 1120CDL2 CA13 7365 15.813 2.553 15.610 -0.3657 0.6621 0.1891 - 1120CDL2 H13A 7366 15.845 2.529 15.714 1.6307 -3.8971 -1.4880 - 1120CDL2 H13B 7367 15.900 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1120CDL2 CB8 7399 14.768 3.015 14.944 0.0526 0.0026 0.1987 - 1120CDL2 H8D 7400 14.751 3.108 14.884 -0.3092 -0.9551 -1.1805 - 1120CDL2 H8E 7401 14.877 3.017 14.966 0.1081 -0.6115 -0.0341 - 1120CDL2 CB9 7402 14.694 3.010 15.074 -0.0083 -0.3991 0.1480 - 1120CDL2 H9D 7403 14.588 3.038 15.065 -0.4219 -1.8647 0.4089 - 1120CDL2 CB10 7404 14.732 2.964 15.194 0.1101 -0.2539 0.1681 - 1120CDL2 H10D 7405 14.657 2.961 15.275 -0.3686 -0.5438 -0.2800 - 1120CDL2 CB11 7406 14.858 2.889 15.225 0.0509 -0.2864 0.3156 - 1120CDL2 H11D 7407 14.824 2.797 15.276 0.2863 0.3525 1.6492 - 1120CDL2 H11E 7408 14.909 2.859 15.131 0.4949 -1.1247 0.8370 - 1120CDL2 CB12 7409 14.962 2.973 15.301 0.0953 -0.3168 0.2997 - 1120CDL2 H12D 7410 14.909 3.003 15.394 -0.7702 1.2821 -0.7067 - 1120CDL2 H12E 7411 15.044 2.906 15.333 -0.0421 -1.5112 -1.8354 - 1120CDL2 CB13 7412 15.008 3.098 15.226 -0.1520 -0.2942 0.1833 - 1120CDL2 H13D 7413 14.923 3.168 15.221 0.4351 0.4537 0.8179 - 1120CDL2 H13E 7414 15.044 3.069 15.125 1.0469 0.4939 0.3742 - 1120CDL2 CB14 7415 15.121 3.158 15.311 0.0316 -0.1000 -0.1902 - 1120CDL2 H14D 7416 15.185 3.078 15.354 -0.0933 0.1906 0.5298 - 1120CDL2 H14E 7417 15.192 3.216 15.249 -0.0291 -0.8285 -0.9439 - 1120CDL2 CB15 7418 15.061 3.251 15.416 -0.0666 0.0577 -0.3860 - 1120CDL2 H15D 7419 15.010 3.334 15.362 -0.7182 0.1611 0.3897 - 1120CDL2 H15E 7420 14.983 3.204 15.481 1.1237 0.8275 1.6175 - 1120CDL2 CB16 7421 15.160 3.318 15.511 -0.4659 -0.1923 0.2212 - 1120CDL2 H16D 7422 15.235 3.373 15.450 0.7355 0.1252 1.9736 - 1120CDL2 H16E 7423 15.213 3.239 15.568 0.1927 -0.2099 -0.4214 - 1120CDL2 CB17 7424 15.096 3.410 15.615 0.2873 0.5151 0.0545 - 1120CDL2 H17D 7425 15.014 3.353 15.663 0.4869 -0.5073 -0.8446 - 1120CDL2 H17E 7426 15.046 3.494 15.561 1.0072 1.4750 0.8778 - 1120CDL2 CB18 7427 15.192 3.484 15.708 -0.1866 0.1675 0.8313 - 1120CDL2 H18D 7428 15.247 3.407 15.767 -0.6737 -0.6076 0.2543 - 1120CDL2 H18E 7429 15.262 3.545 15.646 0.8098 -1.9137 -0.1110 - 1120CDL2 H18F 7430 15.144 3.558 15.775 -3.2738 -0.6592 -0.4586 - 1120CDL2 CC3 7431 14.740 1.161 15.419 -0.1708 0.4224 -0.3731 - 1120CDL2 H3R 7432 14.716 1.266 15.444 1.6882 0.5602 0.8258 - 1120CDL2 H3S 7433 14.848 1.137 15.420 -0.4539 -0.8762 -0.7845 - 1120CDL2 CC4 7434 14.664 1.071 15.518 0.1685 0.3773 -0.1565 - 1120CDL2 H4R 7435 14.648 0.972 15.471 -1.7530 0.4686 0.2785 - 1120CDL2 H4S 7436 14.563 1.118 15.527 0.1867 0.4744 -0.4284 - 1120CDL2 CC5 7437 14.722 1.057 15.658 -0.1164 -1.4437 -0.2062 - 1120CDL2 H5R 7438 14.830 1.045 15.632 0.4678 1.8564 0.6060 - 1120CDL2 H5S 7439 14.717 1.150 15.719 -1.2036 -0.4893 -1.7442 - 1120CDL2 CC6 7440 14.676 0.932 15.733 -0.4434 -0.9410 0.4362 - 1120CDL2 H6R 7441 14.567 0.912 15.721 -0.6858 2.3837 -3.0183 - 1120CDL2 H6S 7442 14.717 0.847 15.675 -0.0464 -1.1776 1.0621 - 1120CDL2 CC7 7443 14.720 0.927 15.879 -0.4566 0.0010 0.4726 - 1120CDL2 H7R 7444 14.831 0.923 15.885 -0.4376 0.7151 0.6422 - 1120CDL2 H7S 7445 14.690 1.018 15.937 -1.1336 -0.2746 0.5447 - 1120CDL2 CC8 7446 14.669 0.805 15.955 0.0190 -0.2079 0.4524 - 1120CDL2 H8R 7447 14.562 0.799 15.987 -0.4532 -0.5554 -1.1984 - 1120CDL2 H8S 7448 14.718 0.824 16.053 2.1371 -2.7959 -0.1086 - 1120CDL2 CC9 7449 14.714 0.672 15.902 -0.2231 -0.1430 0.0941 - 1120CDL2 H9R 7450 14.642 0.634 15.828 0.4933 -0.3871 -0.4815 - 1120CDL2 CC10 7451 14.816 0.597 15.944 -0.3615 -0.0512 0.5806 - 1120CDL2 H10R 7452 14.841 0.498 15.905 2.0457 0.0108 1.9269 - 1120CDL2 CC11 7453 14.916 0.637 16.049 0.1395 0.1559 0.0242 - 1120CDL2 H11R 7454 15.011 0.666 15.998 -0.1228 -1.3300 -1.2864 - 1120CDL2 H11S 7455 14.880 0.717 16.118 2.8576 1.3853 0.0386 - 1120CDL2 CC12 7456 14.920 0.507 16.129 -0.3469 0.2944 0.2732 - 1120CDL2 H12R 7457 14.820 0.469 16.161 -1.1550 1.9805 -0.2489 - 1120CDL2 H12S 7458 14.980 0.432 16.073 -2.2397 0.0678 -1.4825 - 1120CDL2 CC13 7459 15.004 0.525 16.255 -0.1745 -0.0460 0.2180 - 1120CDL2 H13R 7460 14.944 0.589 16.323 3.1215 3.7519 -0.3540 - 1120CDL2 H13S 7461 15.105 0.565 16.231 0.3490 -1.6959 -0.2909 - 1120CDL2 CC14 7462 15.030 0.389 16.320 -0.4765 0.1219 0.6902 - 1120CDL2 H14R 7463 15.098 0.335 16.251 0.9587 1.4765 1.0405 - 1120CDL2 H14S 7464 14.937 0.331 16.335 -0.4895 -0.0184 0.0575 - 1120CDL2 CC15 7465 15.095 0.405 16.458 0.5832 -0.5744 0.2846 - 1120CDL2 H15R 7466 15.203 0.427 16.464 0.4922 -0.4345 1.5124 - 1120CDL2 H15S 7467 15.080 0.304 16.504 0.7524 -0.9983 -0.6119 - 1120CDL2 CC16 7468 15.021 0.497 16.555 0.3001 -0.2926 -0.2287 - 1120CDL2 H16R 7469 14.913 0.474 16.547 0.1965 -0.0632 0.4107 - 1120CDL2 H16S 7470 15.047 0.602 16.527 0.3693 0.0668 1.1423 - 1120CDL2 CC17 7471 15.066 0.454 16.695 -0.3461 -0.8032 -0.1601 - 1120CDL2 H17R 7472 15.175 0.433 16.697 -0.7183 -2.3614 3.6423 - 1120CDL2 H17S 7473 15.013 0.357 16.700 2.6623 -2.5010 -0.9545 - 1120CDL2 CC18 7474 15.027 0.554 16.804 -0.5472 -0.2499 -0.7405 - 1120CDL2 H18R 7475 15.069 0.656 16.798 -3.0929 0.8394 -0.1858 - 1120CDL2 H18S 7476 15.050 0.512 16.904 -0.2473 0.6458 -0.4354 - 1120CDL2 H18T 7477 14.917 0.568 16.792 -0.7240 -1.4879 -0.5327 - 1120CDL2 CD3 7478 15.098 1.843 14.986 0.4561 0.4088 0.4013 - 1120CDL2 H3X 7479 15.078 1.937 15.043 1.5712 0.4825 0.6669 - 1120CDL2 H3Y 7480 15.118 1.766 15.063 -2.6600 -0.3651 0.4510 - 1120CDL2 CD4 7481 15.234 1.866 14.920 0.2440 -0.2184 -0.2541 - 1120CDL2 H4X 7482 15.229 1.945 14.842 3.1859 2.2462 2.0123 - 1120CDL2 H4Y 7483 15.270 1.777 14.865 -1.3119 -1.3235 0.4981 - 1120CDL2 CD5 7484 15.349 1.897 15.016 0.3727 0.4337 -0.6193 - 1120CDL2 H5X 7485 15.354 1.801 15.072 2.9317 2.3874 2.5345 - 1120CDL2 H5Y 7486 15.439 1.914 14.953 1.7558 -0.7858 1.0180 - 1120CDL2 CD6 7487 15.313 2.004 15.119 0.6974 -0.1348 0.0861 - 1120CDL2 H6X 7488 15.226 1.969 15.178 0.8265 -2.1465 -0.9103 - 1120CDL2 H6Y 7489 15.396 2.010 15.192 1.3516 2.5369 -0.8529 - 1120CDL2 CD7 7490 15.290 2.146 15.066 -0.0528 -0.2258 0.1733 - 1120CDL2 H7X 7491 15.202 2.150 14.999 -0.1319 -1.7981 0.1793 - 1120CDL2 H7Y 7492 15.254 2.213 15.147 -0.5541 2.2100 -2.0701 - 1120CDL2 CD8 7493 15.422 2.202 15.013 -0.1075 0.2387 0.5206 - 1120CDL2 H8X 7494 15.383 2.282 14.946 1.0624 -1.9294 -2.7454 - 1120CDL2 H8Y 7495 15.478 2.132 14.947 -1.8168 1.9029 -2.7129 - 1120CDL2 CD9 7496 15.512 2.264 15.116 0.1709 -0.3648 0.6419 - 1120CDL2 H9X 7497 15.518 2.202 15.207 1.9305 0.6575 1.2151 - 1120CDL2 CD10 7498 15.553 2.391 15.121 -0.5799 -0.0760 -0.5677 - 1120CDL2 H10X 7499 15.612 2.426 15.207 -1.4342 -0.4351 0.1640 - 1120CDL2 CD11 7500 15.531 2.499 15.019 -0.0476 0.5326 -0.0329 - 1120CDL2 H11X 7501 15.518 2.594 15.075 0.7375 1.6779 -1.7771 - 1120CDL2 H11Y 7502 15.444 2.488 14.951 -1.4298 0.1035 1.7724 - 1120CDL2 CD12 7503 15.652 2.515 14.926 0.2432 0.8072 0.4047 - 1120CDL2 H12X 7504 15.730 2.438 14.943 1.1539 1.8513 0.9609 - 1120CDL2 H12Y 7505 15.696 2.617 14.936 1.6408 0.0503 2.0323 - 1120CDL2 CD13 7506 15.615 2.492 14.779 0.6752 0.2134 0.3875 - 1120CDL2 H13X 7507 15.544 2.569 14.741 0.1024 -2.6782 -4.4173 - 1120CDL2 H13Y 7508 15.577 2.389 14.769 2.3986 -0.5142 1.2317 - 1120CDL2 CD14 7509 15.730 2.505 14.679 0.2535 0.3463 -0.0809 - 1120CDL2 H14X 7510 15.803 2.427 14.708 1.4425 1.5258 0.1097 - 1120CDL2 H14Y 7511 15.773 2.606 14.698 1.6070 0.0286 -1.4388 - 1120CDL2 CD15 7512 15.705 2.473 14.531 -0.3901 0.5020 -0.0077 - 1120CDL2 H15X 7513 15.802 2.488 14.479 -1.7756 0.9576 -2.4969 - 1120CDL2 H15Y 7514 15.632 2.547 14.491 -0.7122 0.1264 -0.1126 - 1120CDL2 CD16 7515 15.665 2.328 14.505 -0.2095 0.3912 0.3404 - 1120CDL2 H16X 7516 15.736 2.259 14.556 0.0521 0.7005 0.3869 - 1120CDL2 H16Y 7517 15.562 2.319 14.547 0.2489 1.0685 1.6410 - 1120CDL2 CD17 7518 15.669 2.293 14.356 -0.0727 0.0441 0.4202 - 1120CDL2 H17X 7519 15.762 2.327 14.305 -0.3600 -0.8804 -0.7069 - 1120CDL2 H17Y 7520 15.586 2.347 14.305 0.3786 -0.9785 -1.3478 - 1120CDL2 CD18 7521 15.645 2.145 14.327 0.2710 0.1168 -0.2161 - 1120CDL2 H18X 7522 15.660 2.114 14.221 2.6335 -1.6731 0.6276 - 1120CDL2 H18Y 7523 15.730 2.106 14.387 0.8429 1.0434 -0.4309 - 1120CDL2 H18Z 7524 15.551 2.103 14.366 0.0324 0.4993 -0.3585 - 1121CDL2 C3 7525 11.112 3.609 15.229 0.5519 0.5464 -0.3570 - 1121CDL2 HG31 7526 11.012 3.579 15.269 0.8898 1.5934 1.2733 - 1121CDL2 HG32 7527 11.170 3.675 15.297 1.6116 -3.3147 2.5353 - 1121CDL2 P3 7528 11.193 3.378 15.300 0.1373 0.1393 0.0902 - 1121CDL2 OP33 7529 11.324 3.308 15.296 0.4347 0.6777 0.2154 - 1121CDL2 OP34 7530 11.070 3.302 15.270 0.1663 0.2700 -0.3591 - 1121CDL2 OP31 7531 11.186 3.494 15.189 -0.3857 -0.1280 -0.1529 - 1121CDL2 OP32 7532 11.177 3.463 15.435 -0.0437 0.4099 -0.1048 - 1121CDL2 C31 7533 11.304 3.497 15.490 0.1450 -0.4191 0.0091 - 1121CDL2 H31J 7534 11.366 3.406 15.506 -1.7836 -1.8821 -0.7974 - 1121CDL2 H31K 7535 11.363 3.559 15.420 -0.0568 -1.3861 -1.0248 - 1121CDL2 C2 7536 11.083 3.693 15.104 -0.3814 -0.0168 -0.5217 - 1121CDL2 HG22 7537 11.170 3.698 15.036 -0.6062 1.8046 -0.6794 - 1121CDL2 OG12 7538 11.045 3.825 15.140 -0.4161 -0.1152 -0.2110 - 1121CDL2 HO12 7539 11.121 3.863 15.186 -0.9378 1.4199 -0.6148 - 1121CDL2 C1 7540 10.978 3.631 15.010 -0.4579 -0.1135 -0.3628 - 1121CDL2 HG11 7541 11.011 3.527 14.986 -0.9183 -0.5226 0.7692 - 1121CDL2 HG12 7542 10.970 3.687 14.914 -1.2283 -0.0495 -0.2672 - 1121CDL2 P1 7543 10.739 3.517 15.049 -0.1416 -0.1295 0.2946 - 1121CDL2 OP13 7544 10.808 3.396 15.000 0.1465 -0.3101 1.1309 - 1121CDL2 OP14 7545 10.637 3.574 14.959 0.0964 -0.6388 -0.2989 - 1121CDL2 OP11 7546 10.849 3.632 15.071 -0.3179 0.1058 -0.0823 - 1121CDL2 OP12 7547 10.692 3.494 15.201 -0.2123 0.2119 0.3295 - 1121CDL2 C11 7548 10.621 3.374 15.232 0.1832 -0.1495 -0.1565 - 1121CDL2 H11J 7549 10.516 3.388 15.198 0.3303 -0.3745 -0.7225 - 1121CDL2 H11K 7550 10.663 3.281 15.190 1.5763 -0.2973 1.5871 - 1121CDL2 C12 7551 10.621 3.341 15.382 0.1342 -0.1236 -0.1520 - 1121CDL2 H12J 7552 10.720 3.381 15.414 -0.1298 0.8660 -0.5536 - 1121CDL2 O12 7553 10.622 3.202 15.412 -0.3512 -0.0707 0.1123 - 1121CDL2 CA1 7554 10.516 3.129 15.379 -0.4820 0.2036 -0.0848 - 1121CDL2 OA1 7555 10.416 3.165 15.319 -0.1721 0.2174 -0.5795 - 1121CDL2 CA2 7556 10.532 2.992 15.444 -0.4703 0.3637 0.2469 - 1121CDL2 H2A 7557 10.505 2.921 15.363 -0.7829 -0.0821 0.7474 - 1121CDL2 H2B 7558 10.636 2.974 15.480 1.0313 1.8837 -3.2224 - 1121CDL2 C13 7559 10.523 3.424 15.466 0.2493 0.0316 -0.1642 - 1121CDL2 H13J 7560 10.509 3.521 15.414 1.7670 0.0190 -0.5818 - 1121CDL2 H13K 7561 10.419 3.389 15.448 -0.2459 1.7698 -0.7691 - 1121CDL2 O13 7562 10.566 3.451 15.599 -0.0658 -0.1454 -0.0262 - 1121CDL2 CB1 7563 10.518 3.359 15.683 0.2331 -0.3568 -0.0768 - 1121CDL2 OB1 7564 10.455 3.259 15.654 -0.2933 -0.1500 0.3513 - 1121CDL2 CB2 7565 10.577 3.386 15.821 0.7392 -0.6546 -0.2513 - 1121CDL2 H2D 7566 10.676 3.335 15.830 0.9654 -0.3882 -1.1785 - 1121CDL2 H2E 7567 10.590 3.495 15.839 0.8727 -0.9210 1.2593 - 1121CDL2 C32 7568 11.297 3.572 15.625 0.4149 -0.4094 0.0070 - 1121CDL2 H32J 7569 11.227 3.657 15.612 1.6289 0.0946 -3.2521 - 1121CDL2 O32 7570 11.255 3.485 15.730 -0.2445 -0.0056 0.0826 - 1121CDL2 CC1 7571 11.126 3.493 15.763 -0.2859 0.0146 -0.0741 - 1121CDL2 OC1 7572 11.038 3.561 15.714 -0.2281 -0.7334 -1.2045 - 1121CDL2 CC2 7573 11.102 3.380 15.862 -0.4791 -0.0161 -0.1574 - 1121CDL2 H2R 7574 11.182 3.303 15.855 -1.2940 -0.8575 -0.1568 - 1121CDL2 H2S 7575 11.004 3.340 15.829 0.1177 -0.4620 -1.3617 - 1121CDL2 C33 7576 11.427 3.641 15.666 0.1197 -0.3447 0.8174 - 1121CDL2 H33J 7577 11.474 3.700 15.585 -0.4300 -0.1542 0.6434 - 1121CDL2 H33K 7578 11.508 3.567 15.689 0.4536 -0.9487 -2.2141 - 1121CDL2 O33 7579 11.404 3.732 15.774 -0.0174 0.2955 0.2383 - 1121CDL2 CD1 7580 11.469 3.703 15.887 0.2588 0.0624 0.0208 - 1121CDL2 OD1 7581 11.533 3.602 15.912 0.1666 -0.0694 -0.2685 - 1121CDL2 CD2 7582 11.460 3.814 15.990 0.1048 -0.1911 0.2811 - 1121CDL2 H2X 7583 11.547 3.807 16.059 0.8125 -1.5926 -0.7627 - 1121CDL2 H2Y 7584 11.461 3.913 15.939 2.0933 -0.0060 0.6704 - 1121CDL2 CA3 7585 10.441 2.972 15.565 0.1781 0.1907 0.7208 - 1121CDL2 H3A 7586 10.358 3.044 15.550 0.6055 0.9519 2.0697 - 1121CDL2 H3B 7587 10.499 3.003 15.655 1.5369 -1.8037 0.5307 - 1121CDL2 CA4 7588 10.382 2.832 15.577 0.6046 0.0030 0.5671 - 1121CDL2 H4A 7589 10.350 2.791 15.479 -0.5582 2.7746 -0.2129 - 1121CDL2 H4B 7590 10.463 2.761 15.604 -0.7196 -0.6159 2.9159 - 1121CDL2 CA5 7591 10.279 2.802 15.686 -0.0691 0.1454 -0.0390 - 1121CDL2 H5A 7592 10.189 2.867 15.677 1.3931 1.9947 -1.5398 - 1121CDL2 H5B 7593 10.237 2.700 15.671 -1.6634 1.0865 -2.1827 - 1121CDL2 CA6 7594 10.330 2.812 15.829 -0.0180 -0.3483 -0.0177 - 1121CDL2 H6A 7595 10.439 2.820 15.809 -0.3065 1.0078 -1.0798 - 1121CDL2 H6B 7596 10.318 2.715 15.881 -0.1808 -0.9076 -1.1025 - 1121CDL2 CA7 7597 10.282 2.935 15.908 0.0080 -0.1826 -0.2651 - 1121CDL2 H7A 7598 10.297 3.022 15.840 1.2406 -1.2172 -1.3430 - 1121CDL2 H7B 7599 10.173 2.911 15.907 -0.3673 1.3989 2.9785 - 1121CDL2 CA8 7600 10.341 2.967 16.045 -0.1022 -0.2956 -0.1881 - 1121CDL2 H8A 7601 10.452 2.980 16.041 0.1927 -1.3793 4.1387 - 1121CDL2 H8B 7602 10.320 3.075 16.053 0.4112 -0.1204 -1.2049 - 1121CDL2 CA9 7603 10.304 2.878 16.160 -0.0481 0.0019 0.0513 - 1121CDL2 H9A 7604 10.385 2.807 16.183 -1.5126 -0.9294 2.3244 - 1121CDL2 CA10 7605 10.185 2.880 16.222 -0.0338 -0.4099 0.1187 - 1121CDL2 H10A 7606 10.180 2.819 16.313 0.2095 -0.0061 0.4161 - 1121CDL2 CA11 7607 10.067 2.965 16.182 0.2415 0.0179 0.2418 - 1121CDL2 H11A 7608 10.028 2.937 16.082 2.0120 1.7462 -0.9531 - 1121CDL2 H11B 7609 10.090 3.073 16.180 -2.4928 0.5765 -1.3407 - 1121CDL2 CA12 7610 9.941 2.930 16.261 -0.2572 0.4337 -0.3963 - 1121CDL2 H12A 7611 9.890 2.846 16.209 0.2329 1.5873 -2.7628 - 1121CDL2 H12B 7612 9.867 3.007 16.229 0.7623 0.8612 -1.6869 - 1121CDL2 CA13 7613 9.939 2.926 16.414 0.1152 -0.3432 -0.4230 - 1121CDL2 H13A 7614 9.941 3.033 16.444 -0.8519 -0.1686 -0.9542 - 1121CDL2 H13B 7615 10.027 2.870 16.452 1.3238 -0.5450 -3.4840 - 1121CDL2 CA14 7616 9.813 2.863 16.474 0.5659 -0.8958 -0.0136 - 1121CDL2 H14A 7617 9.816 2.754 16.457 -0.6103 -0.8062 -0.8993 - 1121CDL2 H14B 7618 9.716 2.900 16.434 0.7127 -1.0413 -0.5112 - 1121CDL2 CA15 7619 9.790 2.875 16.625 -0.2158 -0.3611 -0.1753 - 1121CDL2 H15A 7620 9.887 2.843 16.668 -0.4896 -1.9776 -0.7611 - 1121CDL2 H15B 7621 9.759 2.979 16.649 0.0794 -0.7487 1.8738 - 1121CDL2 CA16 7622 9.664 2.805 16.675 -0.3009 0.1428 0.3197 - 1121CDL2 H16A 7623 9.577 2.808 16.605 1.1002 -0.7843 -1.4595 - 1121CDL2 H16B 7624 9.702 2.701 16.688 3.1814 1.2575 -0.8216 - 1121CDL2 CA17 7625 9.618 2.866 16.807 -0.6024 1.1275 -0.2347 - 1121CDL2 H17A 7626 9.695 2.838 16.883 -0.2644 -0.9738 -1.3099 - 1121CDL2 H17B 7627 9.626 2.976 16.802 1.9320 1.0147 0.7763 - 1121CDL2 CA18 7628 9.486 2.825 16.872 0.0434 -0.4050 0.1314 - 1121CDL2 H18A 7629 9.504 2.717 16.889 2.2484 0.0459 0.7182 - 1121CDL2 H18B 7630 9.412 2.836 16.789 2.6543 0.7668 -2.0313 - 1121CDL2 H18C 7631 9.452 2.873 16.966 -0.2390 2.2251 -1.2937 - 1121CDL2 CB3 7632 10.491 3.325 15.932 0.0944 0.0507 -0.3585 - 1121CDL2 H3D 7633 10.389 3.368 15.936 0.7685 1.7309 -1.0732 - 1121CDL2 H3E 7634 10.473 3.216 15.931 -2.6970 0.5106 0.2507 - 1121CDL2 CB4 7635 10.548 3.373 16.066 -0.6657 0.4695 -0.1782 - 1121CDL2 H4D 7636 10.640 3.313 16.083 -0.6200 0.6542 0.2140 - 1121CDL2 H4E 7637 10.572 3.481 16.073 0.9103 0.2599 -2.2985 - 1121CDL2 CB5 7638 10.451 3.347 16.181 -0.0203 0.3879 0.3385 - 1121CDL2 H5D 7639 10.427 3.239 16.176 1.8368 0.0094 -0.3274 - 1121CDL2 H5E 7640 10.367 3.420 16.169 1.1871 1.6429 -0.4314 - 1121CDL2 CB6 7641 10.508 3.384 16.319 0.2691 0.2376 0.2816 - 1121CDL2 H6D 7642 10.599 3.322 16.331 -0.6619 -1.3484 -0.7297 - 1121CDL2 H6E 7643 10.542 3.489 16.309 -0.6108 0.4329 -0.7871 - 1121CDL2 CB7 7644 10.415 3.351 16.436 -0.4852 0.1737 -0.3183 - 1121CDL2 H7D 7645 10.419 3.241 16.449 2.4659 0.1574 -1.1790 - 1121CDL2 H7E 7646 10.309 3.385 16.428 -1.5399 -2.8777 0.5224 - 1121CDL2 CB8 7647 10.458 3.416 16.568 -0.5780 -0.0543 -0.1857 - 1121CDL2 H8D 7648 10.566 3.391 16.571 -0.3201 0.6686 -3.0545 - 1121CDL2 H8E 7649 10.406 3.361 16.650 0.9648 -0.3021 0.6174 - 1121CDL2 CB9 7650 10.422 3.561 16.584 -0.3993 -0.0059 -0.2210 - 1121CDL2 H9D 7651 10.326 3.592 16.541 -0.5958 -0.6161 -0.2339 - 1121CDL2 CB10 7652 10.499 3.653 16.643 -0.1582 0.1158 -0.7304 - 1121CDL2 H10D 7653 10.458 3.754 16.655 -1.9692 -0.6476 -0.5561 - 1121CDL2 CB11 7654 10.633 3.641 16.712 -0.5680 0.1702 0.0895 - 1121CDL2 H11D 7655 10.638 3.543 16.762 0.8040 0.2623 0.1377 - 1121CDL2 H11E 7656 10.710 3.650 16.632 -1.6936 0.9943 -0.9170 - 1121CDL2 CB12 7657 10.644 3.750 16.819 -0.2441 -0.2679 0.5057 - 1121CDL2 H12D 7658 10.557 3.745 16.887 -0.3213 -0.9999 0.3564 - 1121CDL2 H12E 7659 10.650 3.857 16.788 -0.7942 0.1583 1.8534 - 1121CDL2 CB13 7660 10.780 3.734 16.886 -0.2353 0.3060 0.6170 - 1121CDL2 H13D 7661 10.813 3.821 16.947 1.6143 -0.4337 0.7032 - 1121CDL2 H13E 7662 10.859 3.730 16.807 -0.1405 1.4731 0.6596 - 1121CDL2 CB14 7663 10.793 3.611 16.976 -0.3728 -0.4827 -0.4330 - 1121CDL2 H14D 7664 10.891 3.621 17.028 -0.5754 -0.5266 -0.0346 - 1121CDL2 H14E 7665 10.807 3.515 16.921 -0.6336 0.0499 -1.4424 - 1121CDL2 CB15 7666 10.681 3.602 17.079 -0.4463 0.3007 -0.4442 - 1121CDL2 H15D 7667 10.582 3.583 17.031 -0.3073 2.0126 -1.3751 - 1121CDL2 H15E 7668 10.711 3.513 17.139 -0.6177 1.4893 1.4134 - 1121CDL2 CB16 7669 10.673 3.723 17.172 0.2155 -0.4033 0.5369 - 1121CDL2 H16D 7670 10.778 3.740 17.205 0.1513 -0.6964 0.8800 - 1121CDL2 H16E 7671 10.639 3.814 17.118 1.2303 0.5912 1.5680 - 1121CDL2 CB17 7672 10.588 3.689 17.294 -0.1964 -0.4303 0.2387 - 1121CDL2 H17D 7673 10.640 3.618 17.361 0.2790 0.2014 0.5442 - 1121CDL2 H17E 7674 10.498 3.646 17.246 -1.5403 1.7050 0.8048 - 1121CDL2 CB18 7675 10.556 3.819 17.369 -1.1958 -0.3324 -0.3567 - 1121CDL2 H18D 7676 10.644 3.846 17.430 -0.0249 0.3658 -2.3515 - 1121CDL2 H18E 7677 10.471 3.815 17.440 0.3175 2.6043 1.6383 - 1121CDL2 H18F 7678 10.530 3.898 17.295 0.7724 1.0982 0.4856 - 1121CDL2 CC3 7679 11.092 3.429 16.007 -0.1338 -0.4146 -0.0112 - 1121CDL2 H3R 7680 11.178 3.498 16.013 0.2901 -0.8231 -1.3401 - 1121CDL2 H3S 7681 10.999 3.479 16.041 -0.0977 0.4214 -1.1296 - 1121CDL2 CC4 7682 11.157 3.324 16.098 0.2847 -0.1432 0.0069 - 1121CDL2 H4R 7683 11.254 3.296 16.053 1.9268 2.8682 1.6144 - 1121CDL2 H4S 7684 11.175 3.366 16.200 2.2136 0.8690 -0.7520 - 1121CDL2 CC5 7685 11.080 3.193 16.108 0.4636 -0.2462 -0.0419 - 1121CDL2 H5R 7686 11.067 3.153 16.005 -0.1010 0.6062 -0.3093 - 1121CDL2 H5S 7687 10.984 3.221 16.156 1.1795 0.4747 0.9830 - 1121CDL2 CC6 7688 11.135 3.086 16.204 -0.3262 -0.6193 -0.0310 - 1121CDL2 H6R 7689 11.062 3.003 16.206 1.4702 -2.1245 1.8018 - 1121CDL2 H6S 7690 11.230 3.042 16.167 -0.2860 -0.4091 -0.1792 - 1121CDL2 CC7 7691 11.147 3.131 16.350 -0.2053 -0.7357 0.0132 - 1121CDL2 H7R 7692 11.068 3.197 16.389 -0.4881 -1.1294 0.1174 - 1121CDL2 H7S 7693 11.240 3.192 16.349 -0.8744 0.2591 -0.9158 - 1121CDL2 CC8 7694 11.163 3.019 16.453 -0.0724 -0.7296 -0.0121 - 1121CDL2 H8R 7695 11.072 2.956 16.444 -0.2378 -0.4673 -0.1321 - 1121CDL2 H8S 7696 11.168 3.060 16.556 0.4402 -1.3182 0.2058 - 1121CDL2 CC9 7697 11.292 2.944 16.436 0.5343 0.3479 -0.1936 - 1121CDL2 H9R 7698 11.361 3.001 16.373 -0.5370 2.6273 0.6735 - 1121CDL2 CC10 7699 11.323 2.814 16.453 0.0067 0.2335 -0.0749 - 1121CDL2 H10R 7700 11.426 2.778 16.440 -0.7405 -1.0054 -2.5343 - 1121CDL2 CC11 7701 11.231 2.712 16.514 0.3255 0.0789 0.1453 - 1121CDL2 H11R 7702 11.134 2.757 16.543 -0.4124 -1.3228 -0.1564 - 1121CDL2 H11S 7703 11.281 2.669 16.603 -0.1482 -0.3818 0.1931 - 1121CDL2 CC12 7704 11.212 2.604 16.406 -0.6130 -0.0691 0.4561 - 1121CDL2 H12R 7705 11.310 2.557 16.381 -0.2905 1.1631 -0.5983 - 1121CDL2 H12S 7706 11.160 2.520 16.457 -0.9960 0.2746 0.6462 - 1121CDL2 CC13 7707 11.129 2.648 16.286 0.0544 0.0199 0.0403 - 1121CDL2 H13R 7708 11.153 2.751 16.253 0.2599 0.3668 1.2958 - 1121CDL2 H13S 7709 11.029 2.657 16.331 0.2863 1.7488 0.2048 - 1121CDL2 CC14 7710 11.123 2.540 16.178 0.4510 0.0766 -0.0537 - 1121CDL2 H14R 7711 11.228 2.515 16.150 0.6900 0.8478 0.1200 - 1121CDL2 H14S 7712 11.065 2.455 16.220 -1.0323 0.3866 -1.4830 - 1121CDL2 CC15 7713 11.048 2.575 16.049 -0.0800 -0.2702 0.1634 - 1121CDL2 H15R 7714 11.090 2.666 16.000 0.0670 -1.2492 -1.5221 - 1121CDL2 H15S 7715 10.942 2.602 16.064 0.0574 -0.0179 0.6236 - 1121CDL2 CC16 7716 11.035 2.457 15.952 -0.1403 0.4771 -0.7352 - 1121CDL2 H16R 7717 11.136 2.425 15.918 -0.5168 -0.2421 -1.1768 - 1121CDL2 H16S 7718 10.993 2.369 16.006 0.1036 -0.2543 -1.7390 - 1121CDL2 CC17 7719 10.961 2.485 15.821 -0.4988 0.9130 -0.4382 - 1121CDL2 H17R 7720 10.860 2.524 15.846 -0.7055 0.9859 -1.4017 - 1121CDL2 H17S 7721 11.014 2.565 15.765 -1.2683 0.9802 -1.0691 - 1121CDL2 CC18 7722 10.942 2.356 15.741 0.7762 0.3633 0.1351 - 1121CDL2 H18R 7723 10.855 2.294 15.773 1.1121 -0.2632 -0.1569 - 1121CDL2 H18S 7724 11.035 2.297 15.756 1.3747 1.1510 -0.5770 - 1121CDL2 H18T 7725 10.925 2.385 15.636 -2.1850 -0.6239 0.3326 - 1121CDL2 CD3 7726 11.325 3.805 16.062 0.0716 0.7673 0.3588 - 1121CDL2 H3X 7727 11.254 3.772 15.983 -1.2504 0.2778 1.7614 - 1121CDL2 H3Y 7728 11.294 3.906 16.095 -2.9480 -0.2078 0.4857 - 1121CDL2 CD4 7729 11.315 3.715 16.185 0.5201 0.6593 0.3159 - 1121CDL2 H4X 7730 11.336 3.615 16.139 -0.7539 -0.1862 1.5652 - 1121CDL2 H4Y 7731 11.401 3.738 16.251 0.7577 1.9459 -0.4381 - 1121CDL2 CD5 7732 11.183 3.716 16.262 0.4860 0.3893 0.2605 - 1121CDL2 H5X 7733 11.104 3.694 16.187 1.0940 -0.2510 -0.1963 - 1121CDL2 H5Y 7734 11.161 3.817 16.302 -1.7560 -0.8630 2.2223 - 1121CDL2 CD6 7735 11.176 3.626 16.386 -0.4183 -0.0096 -0.0672 - 1121CDL2 H6X 7736 11.196 3.518 16.373 -1.3433 0.1437 -2.9058 - 1121CDL2 H6Y 7737 11.252 3.651 16.463 -1.0422 0.4328 0.3918 - 1121CDL2 CD7 7738 11.041 3.645 16.457 -0.6280 -0.1799 -0.4207 - 1121CDL2 H7X 7739 11.028 3.751 16.487 -1.4438 -0.3467 -0.1736 - 1121CDL2 H7Y 7740 10.960 3.629 16.383 -1.8799 1.5725 0.5624 - 1121CDL2 CD8 7741 11.024 3.563 16.584 0.0593 0.1177 -0.1318 - 1121CDL2 H8X 7742 10.930 3.601 16.630 0.4967 0.4117 0.5374 - 1121CDL2 H8Y 7743 11.108 3.575 16.655 -0.4509 -0.0398 0.5000 - 1121CDL2 CD9 7744 11.012 3.415 16.559 -0.1348 0.0861 0.1149 - 1121CDL2 H9X 7745 10.997 3.391 16.452 -0.4399 -1.5773 0.5279 - 1121CDL2 CD10 7746 10.991 3.326 16.657 0.0321 -0.2020 -0.1026 - 1121CDL2 H10X 7747 10.986 3.221 16.626 1.4901 -0.5746 0.9471 - 1121CDL2 CD11 7748 11.001 3.357 16.804 -0.0222 -0.2625 -0.0901 - 1121CDL2 H11X 7749 11.109 3.354 16.830 0.0167 -0.0994 -0.2406 - 1121CDL2 H11Y 7750 10.965 3.460 16.822 -1.3486 -0.4070 -1.7905 - 1121CDL2 CD12 7751 10.920 3.271 16.902 0.4023 -0.6127 -0.0514 - 1121CDL2 H12X 7752 10.928 3.320 17.001 0.9317 0.4050 -0.5825 - 1121CDL2 H12Y 7753 10.966 3.174 16.930 0.8147 -0.5870 -0.6280 - 1121CDL2 CD13 7754 10.774 3.243 16.865 0.1624 0.4315 0.0902 - 1121CDL2 H13X 7755 10.725 3.338 16.835 0.5083 0.8401 0.8041 - 1121CDL2 H13Y 7756 10.781 3.180 16.774 -0.4330 -0.3954 0.6169 - 1121CDL2 CD14 7757 10.702 3.160 16.971 0.2715 -0.2664 -0.3769 - 1121CDL2 H14X 7758 10.718 3.219 17.064 -1.9995 -0.7415 0.3138 - 1121CDL2 H14Y 7759 10.756 3.065 16.994 1.5896 0.7589 0.7721 - 1121CDL2 CD15 7760 10.556 3.141 16.931 0.1392 0.4862 -0.2877 - 1121CDL2 H15X 7761 10.507 3.241 16.921 -0.2928 0.4458 1.3893 - 1121CDL2 H15Y 7762 10.544 3.096 16.830 -2.7957 -1.6959 0.9902 - 1121CDL2 CD16 7763 10.474 3.065 17.036 0.4258 0.4972 -0.0698 - 1121CDL2 H16X 7764 10.370 3.058 16.998 -0.2217 2.7856 1.2196 - 1121CDL2 H16Y 7765 10.502 2.958 17.046 -0.8713 0.0156 -1.7433 - 1121CDL2 CD17 7766 10.473 3.130 17.175 -0.0413 0.1975 0.0620 - 1121CDL2 H17X 7767 10.435 3.234 17.170 1.5195 0.6429 -2.5586 - 1121CDL2 H17Y 7768 10.575 3.147 17.214 -0.8738 1.5045 1.6962 - 1121CDL2 CD18 7769 10.391 3.048 17.275 -0.4110 0.3367 -0.1220 - 1121CDL2 H18X 7770 10.287 3.059 17.237 0.0871 0.0469 -1.5841 - 1121CDL2 H18Y 7771 10.398 3.100 17.373 2.3689 -0.4822 0.1188 - 1121CDL2 H18Z 7772 10.423 2.942 17.280 -1.3954 0.0833 0.9903 - 1122CDL2 C3 7773 12.057 4.111 15.357 -0.3133 -0.1932 0.0540 - 1122CDL2 HG31 7774 12.163 4.092 15.329 -0.3830 -0.4344 -0.0591 - 1122CDL2 HG32 7775 12.067 4.183 15.441 1.2591 0.7507 -0.9672 - 1122CDL2 P3 7776 11.897 4.286 15.258 -0.0866 -0.1429 0.1316 - 1122CDL2 OP33 7777 11.787 4.273 15.160 0.0222 -0.4302 0.0448 - 1122CDL2 OP34 7778 11.981 4.408 15.254 0.0259 -0.2349 -0.3698 - 1122CDL2 OP31 7779 11.989 4.156 15.240 0.0289 -0.0352 -0.0851 - 1122CDL2 OP32 7780 11.837 4.265 15.405 -0.0760 0.1829 0.1804 - 1122CDL2 C31 7781 11.772 4.367 15.481 -0.8899 -0.2393 0.0475 - 1122CDL2 H31J 7782 11.832 4.459 15.497 -1.1676 -0.2952 1.4193 - 1122CDL2 H31K 7783 11.684 4.407 15.426 -2.7131 -2.2663 1.4526 - 1122CDL2 C2 7784 11.996 3.981 15.415 -0.2655 -0.2686 -0.0662 - 1122CDL2 HG22 7785 12.055 3.948 15.503 0.8051 -0.2026 -0.7533 - 1122CDL2 OG12 7786 11.867 4.011 15.465 0.0993 0.4748 0.4537 - 1122CDL2 HO12 7787 11.849 4.097 15.427 -1.2490 -0.7021 -1.6147 - 1122CDL2 C1 7788 11.992 3.857 15.325 -0.1261 0.1271 -0.6270 - 1122CDL2 HG11 7789 11.947 3.773 15.383 -1.1353 0.2118 -1.2955 - 1122CDL2 HG12 7790 11.920 3.882 15.245 -0.7398 0.3302 -0.0119 - 1122CDL2 P1 7791 12.130 3.769 15.129 0.0246 0.2702 0.1524 - 1122CDL2 OP13 7792 12.135 3.897 15.054 -0.5754 0.3763 0.2831 - 1122CDL2 OP14 7793 12.014 3.685 15.093 -0.0912 0.6388 -0.3341 - 1122CDL2 OP11 7794 12.122 3.813 15.283 0.0986 -0.0545 0.2504 - 1122CDL2 OP12 7795 12.265 3.688 15.103 -0.4711 -0.6004 0.3055 - 1122CDL2 C11 7796 12.330 3.604 15.199 0.5923 -0.0159 0.1023 - 1122CDL2 H11J 7797 12.406 3.543 15.144 2.2744 1.5633 0.6904 - 1122CDL2 H11K 7798 12.253 3.535 15.239 0.5821 -0.0974 -0.0485 - 1122CDL2 C12 7799 12.401 3.683 15.310 -0.0469 0.3733 0.2387 - 1122CDL2 H12J 7800 12.338 3.682 15.402 -0.3365 1.6439 0.0539 - 1122CDL2 O12 7801 12.436 3.816 15.271 0.0060 0.4336 0.4902 - 1122CDL2 CA1 7802 12.408 3.924 15.342 -0.0795 0.5671 0.2428 - 1122CDL2 OA1 7803 12.414 4.039 15.301 -0.7927 0.3841 -0.3746 - 1122CDL2 CA2 7804 12.369 3.892 15.486 0.4619 -0.1082 0.2318 - 1122CDL2 H2A 7805 12.269 3.845 15.487 0.6271 -0.5255 -2.0653 - 1122CDL2 H2B 7806 12.443 3.815 15.518 1.8467 1.6882 1.3874 - 1122CDL2 C13 7807 12.534 3.618 15.353 -0.2955 -0.0864 0.3146 - 1122CDL2 H13J 7808 12.598 3.604 15.263 0.1148 3.8239 -0.0159 - 1122CDL2 H13K 7809 12.590 3.690 15.416 -1.3670 0.7904 0.2537 - 1122CDL2 O13 7810 12.512 3.487 15.406 -0.5951 -0.1196 0.1085 - 1122CDL2 CB1 7811 12.505 3.488 15.539 -0.3199 0.3118 0.1226 - 1122CDL2 OB1 7812 12.502 3.589 15.608 -0.4413 -0.0163 0.6024 - 1122CDL2 CB2 7813 12.489 3.346 15.592 -0.1682 0.2967 0.1299 - 1122CDL2 H2D 7814 12.581 3.306 15.638 -0.0089 1.2369 0.6346 - 1122CDL2 H2E 7815 12.473 3.282 15.503 0.9759 -0.6761 0.6416 - 1122CDL2 C32 7816 11.716 4.319 15.617 -0.0636 -0.0383 0.4595 - 1122CDL2 H32J 7817 11.700 4.209 15.616 2.4863 -0.4148 -0.1085 - 1122CDL2 O32 7818 11.584 4.371 15.633 -0.1983 -0.2860 0.1260 - 1122CDL2 CC1 7819 11.567 4.487 15.695 0.1190 -0.1605 -0.0287 - 1122CDL2 OC1 7820 11.656 4.564 15.728 -0.5112 0.3530 0.5216 - 1122CDL2 CC2 7821 11.416 4.506 15.709 0.1716 0.0676 0.2034 - 1122CDL2 H2R 7822 11.379 4.563 15.621 -1.8005 -2.8716 -0.8421 - 1122CDL2 H2S 7823 11.372 4.405 15.702 1.7923 -0.5064 -1.5818 - 1122CDL2 C33 7824 11.814 4.321 15.736 -0.0347 1.0767 0.4167 - 1122CDL2 H33J 7825 11.903 4.264 15.703 -0.2638 -0.1185 1.8797 - 1122CDL2 H33K 7826 11.848 4.425 15.758 0.4468 1.2374 -1.0071 - 1122CDL2 O33 7827 11.771 4.249 15.851 0.4727 -0.1643 -0.1706 - 1122CDL2 CD1 7828 11.749 4.321 15.961 -0.9389 0.5543 -0.9218 - 1122CDL2 OD1 7829 11.776 4.439 15.979 0.1591 0.2007 -0.1880 - 1122CDL2 CD2 7830 11.674 4.239 16.065 0.1522 0.2068 -0.3968 - 1122CDL2 H2X 7831 11.606 4.172 16.008 -0.5262 0.5116 0.0530 - 1122CDL2 H2Y 7832 11.755 4.177 16.109 -0.3112 -0.8637 -1.0358 - 1122CDL2 CA3 7833 12.379 4.003 15.591 0.3185 0.6378 -0.5370 - 1122CDL2 H3A 7834 12.282 4.053 15.607 -0.2919 -0.6379 -0.2565 - 1122CDL2 H3B 7835 12.449 4.081 15.553 -0.8141 2.6560 1.5880 - 1122CDL2 CA4 7836 12.431 3.949 15.724 -0.0632 0.1008 -0.5996 - 1122CDL2 H4A 7837 12.432 4.033 15.797 2.2439 -0.3471 -0.1101 - 1122CDL2 H4B 7838 12.526 3.895 15.704 0.3075 1.8784 -3.7087 - 1122CDL2 CA5 7839 12.337 3.846 15.786 0.1144 -0.3037 -1.0080 - 1122CDL2 H5A 7840 12.251 3.908 15.822 1.5675 0.1167 1.7398 - 1122CDL2 H5B 7841 12.302 3.761 15.724 0.0805 -1.1224 0.1229 - 1122CDL2 CA6 7842 12.402 3.786 15.910 -1.0583 0.1798 -0.1379 - 1122CDL2 H6A 7843 12.315 3.726 15.944 -0.3680 -0.1509 1.0714 - 1122CDL2 H6B 7844 12.483 3.717 15.877 1.5636 1.7509 2.9000 - 1122CDL2 CA7 7845 12.451 3.885 16.016 -0.5256 0.1643 -0.3698 - 1122CDL2 H7A 7846 12.357 3.935 16.047 -0.3700 -0.1416 0.6141 - 1122CDL2 H7B 7847 12.523 3.958 15.975 -0.8997 0.6998 -0.0823 - 1122CDL2 CA8 7848 12.529 3.814 16.127 -0.3369 0.3821 -0.3531 - 1122CDL2 H8A 7849 12.468 3.725 16.156 -0.7504 0.8643 0.2528 - 1122CDL2 H8B 7850 12.635 3.793 16.103 -0.6774 -1.5487 -0.2608 - 1122CDL2 CA9 7851 12.531 3.906 16.246 0.1235 0.1199 -0.1630 - 1122CDL2 H9A 7852 12.442 3.913 16.310 0.9606 2.1289 0.7842 - 1122CDL2 CA10 7853 12.632 3.960 16.314 0.0507 0.1101 -0.0576 - 1122CDL2 H10A 7854 12.735 3.931 16.285 -0.4738 -1.0566 -0.7587 - 1122CDL2 CA11 7855 12.613 4.045 16.436 -0.4969 -0.3339 0.1689 - 1122CDL2 H11A 7856 12.668 4.140 16.421 -2.0975 0.2556 -2.0440 - 1122CDL2 H11B 7857 12.510 4.087 16.441 -0.5581 -0.4898 0.0995 - 1122CDL2 CA12 7858 12.665 3.972 16.560 0.3657 -0.4493 -0.2706 - 1122CDL2 H12A 7859 12.594 3.890 16.582 0.2398 -0.2037 0.2521 - 1122CDL2 H12B 7860 12.761 3.926 16.528 0.2539 1.3584 -3.1761 - 1122CDL2 CA13 7861 12.687 4.048 16.691 0.6668 -0.8365 -0.0805 - 1122CDL2 H13A 7862 12.708 3.975 16.773 1.0754 0.1784 0.7048 - 1122CDL2 H13B 7863 12.598 4.107 16.722 1.0320 -0.2999 -0.0743 - 1122CDL2 CA14 7864 12.807 4.141 16.676 -0.0311 0.0123 -0.4376 - 1122CDL2 H14A 7865 12.889 4.088 16.623 -0.3846 -0.7744 -0.1854 - 1122CDL2 H14B 7866 12.786 4.221 16.601 -2.0986 -0.4895 -0.4059 - 1122CDL2 CA15 7867 12.855 4.225 16.795 0.0992 0.3095 -0.7154 - 1122CDL2 H15A 7868 12.870 4.164 16.887 1.5186 0.5379 -0.7908 - 1122CDL2 H15B 7869 12.951 4.276 16.777 1.3348 -0.5815 3.2945 - 1122CDL2 CA16 7870 12.740 4.324 16.815 -0.3092 -0.2918 -0.0508 - 1122CDL2 H16A 7871 12.651 4.262 16.838 -0.2303 -1.7422 -3.6087 - 1122CDL2 H16B 7872 12.731 4.388 16.725 -0.7034 -0.4657 -0.1302 - 1122CDL2 CA17 7873 12.759 4.420 16.933 -0.1291 -0.3870 -0.0072 - 1122CDL2 H17A 7874 12.868 4.435 16.950 0.3674 -1.0673 -2.4666 - 1122CDL2 H17B 7875 12.711 4.519 16.919 -1.3766 -1.1154 -0.9538 - 1122CDL2 CA18 7876 12.704 4.357 17.060 0.2419 -0.4609 0.1224 - 1122CDL2 H18A 7877 12.718 4.430 17.143 0.7345 0.3575 -0.6874 - 1122CDL2 H18B 7878 12.594 4.340 17.050 0.1709 -0.4227 0.8161 - 1122CDL2 H18C 7879 12.756 4.264 17.093 -0.0593 -1.2478 -1.6162 - 1122CDL2 CB3 7880 12.371 3.337 15.690 0.1124 0.1430 0.4553 - 1122CDL2 H3D 7881 12.322 3.436 15.697 0.8929 0.6557 -1.1359 - 1122CDL2 H3E 7882 12.293 3.272 15.645 0.5314 0.6991 -1.0957 - 1122CDL2 CB4 7883 12.414 3.300 15.832 0.3049 -0.0321 0.3522 - 1122CDL2 H4D 7884 12.328 3.319 15.901 1.4142 1.1416 1.3996 - 1122CDL2 H4E 7885 12.498 3.363 15.865 -1.7250 2.2324 1.2142 - 1122CDL2 CB5 7886 12.461 3.157 15.863 -1.0684 -0.5849 -0.0743 - 1122CDL2 H5D 7887 12.404 3.079 15.809 -0.6244 -0.6956 -0.3733 - 1122CDL2 H5E 7888 12.568 3.158 15.834 -1.3221 2.1965 -0.9327 - 1122CDL2 CB6 7889 12.446 3.128 16.013 -0.4371 -0.4341 0.0102 - 1122CDL2 H6D 7890 12.514 3.191 16.074 -0.1738 0.6597 -1.3689 - 1122CDL2 H6E 7891 12.343 3.141 16.052 0.6531 1.1412 2.3764 - 1122CDL2 CB7 7892 12.468 2.978 16.030 0.4254 -0.3070 0.0272 - 1122CDL2 H7D 7893 12.411 2.923 15.952 0.1577 1.3175 -0.9225 - 1122CDL2 H7E 7894 12.576 2.973 16.003 0.5906 0.4969 0.5541 - 1122CDL2 CB8 7895 12.449 2.937 16.176 0.0958 -0.2882 -0.0099 - 1122CDL2 H8D 7896 12.513 3.007 16.234 -0.9002 -0.1666 0.9241 - 1122CDL2 H8E 7897 12.346 2.957 16.212 -0.2363 -0.9427 -0.5945 - 1122CDL2 CB9 7898 12.507 2.799 16.186 0.1171 -0.2721 0.1179 - 1122CDL2 H9D 7899 12.488 2.740 16.095 -1.0141 -0.4189 0.4413 - 1122CDL2 CB10 7900 12.578 2.758 16.292 -0.5829 0.0844 0.7209 - 1122CDL2 H10D 7901 12.620 2.657 16.291 -0.5293 0.1115 0.1904 - 1122CDL2 CB11 7902 12.599 2.831 16.422 0.0051 0.2150 0.5488 - 1122CDL2 H11D 7903 12.561 2.766 16.504 0.0939 -0.4642 0.0482 - 1122CDL2 H11E 7904 12.533 2.919 16.433 1.9759 1.3116 3.6016 - 1122CDL2 CB12 7905 12.742 2.870 16.459 0.4075 -0.5332 -0.1649 - 1122CDL2 H12D 7906 12.771 2.944 16.381 0.0583 0.0481 0.2725 - 1122CDL2 H12E 7907 12.813 2.786 16.446 0.2226 -0.6814 -0.2019 - 1122CDL2 CB13 7908 12.742 2.946 16.591 0.0289 0.2559 -0.6070 - 1122CDL2 H13D 7909 12.686 3.042 16.586 -1.7388 -0.6932 0.8255 - 1122CDL2 H13E 7910 12.691 2.881 16.666 0.6075 0.1805 -0.2762 - 1122CDL2 CB14 7911 12.884 2.969 16.645 -0.1036 0.1606 -0.2244 - 1122CDL2 H14D 7912 12.868 3.004 16.750 -0.6923 0.8616 -0.5377 - 1122CDL2 H14E 7913 12.936 2.871 16.646 1.1787 0.8456 1.4485 - 1122CDL2 CB15 7914 12.952 3.083 16.569 0.5510 0.2857 0.5384 - 1122CDL2 H15D 7915 12.878 3.166 16.563 -0.3681 -0.5292 0.4543 - 1122CDL2 H15E 7916 12.979 3.060 16.464 -0.2673 -3.7841 1.2175 - 1122CDL2 CB16 7917 13.083 3.112 16.642 0.4951 0.7295 0.4473 - 1122CDL2 H16D 7918 13.062 3.140 16.747 1.1756 -1.0005 1.0509 - 1122CDL2 H16E 7919 13.139 3.016 16.640 -1.2925 -0.3334 1.8530 - 1122CDL2 CB17 7920 13.175 3.204 16.561 0.3683 0.4908 0.0425 - 1122CDL2 H17D 7921 13.178 3.174 16.454 -0.2381 -1.3632 0.5385 - 1122CDL2 H17E 7922 13.128 3.305 16.568 1.8595 1.1618 0.5358 - 1122CDL2 CB18 7923 13.310 3.212 16.632 0.7324 0.1536 -0.6079 - 1122CDL2 H18D 7924 13.338 3.110 16.665 0.2666 0.0763 -0.4582 - 1122CDL2 H18E 7925 13.381 3.265 16.564 0.7133 -0.6568 -1.2578 - 1122CDL2 H18F 7926 13.313 3.271 16.727 -2.3233 -1.5120 0.5424 - 1122CDL2 CC3 7927 11.366 4.560 15.844 -0.1811 0.0841 0.0695 - 1122CDL2 H3R 7928 11.439 4.532 15.923 1.1090 1.5739 -0.6054 - 1122CDL2 H3S 7929 11.266 4.515 15.862 -0.4754 1.2057 1.2349 - 1122CDL2 CC4 7930 11.327 4.708 15.847 0.3811 0.2402 -0.5280 - 1122CDL2 H4R 7931 11.246 4.715 15.771 -0.3653 2.3062 0.4589 - 1122CDL2 H4S 7932 11.300 4.726 15.953 -1.6824 -0.2838 -0.9394 - 1122CDL2 CC5 7933 11.433 4.812 15.812 0.4207 0.3693 0.0147 - 1122CDL2 H5R 7934 11.526 4.802 15.872 0.2443 -0.6686 0.1383 - 1122CDL2 H5S 7935 11.467 4.797 15.707 0.8953 2.0264 -0.0796 - 1122CDL2 CC6 7936 11.391 4.958 15.830 0.4600 0.2865 0.7970 - 1122CDL2 H6R 7937 11.342 4.957 15.930 -2.8025 -1.5540 -0.7828 - 1122CDL2 H6S 7938 11.473 5.032 15.834 0.4425 0.2897 1.1770 - 1122CDL2 CC7 7939 11.285 4.995 15.726 0.8059 -0.1444 0.2956 - 1122CDL2 H7R 7940 11.204 4.918 15.727 0.6971 -0.0356 -0.4637 - 1122CDL2 H7S 7941 11.332 4.988 15.626 1.9251 -1.7811 0.9246 - 1122CDL2 CC8 7942 11.228 5.135 15.747 1.2381 0.1117 -0.2433 - 1122CDL2 H8R 7943 11.180 5.134 15.847 1.6743 -0.4863 -0.0510 - 1122CDL2 H8S 7944 11.312 5.208 15.737 1.1841 0.1748 -0.2310 - 1122CDL2 CC9 7945 11.120 5.174 15.650 0.0664 0.1674 1.0618 - 1122CDL2 H9R 7946 11.096 5.086 15.589 2.0049 0.2954 0.1108 - 1122CDL2 CC10 7947 11.078 5.299 15.628 0.9038 0.1812 -0.4867 - 1122CDL2 H10R 7948 10.996 5.311 15.555 0.4855 -2.1070 -0.4221 - 1122CDL2 CC11 7949 11.115 5.428 15.695 -0.0208 0.3248 -0.2430 - 1122CDL2 H11R 7950 11.033 5.468 15.757 0.1568 1.2285 -0.5935 - 1122CDL2 H11S 7951 11.201 5.415 15.764 -1.0685 -2.9044 0.4758 - 1122CDL2 CC12 7952 11.148 5.535 15.591 0.4896 0.2535 -0.1528 - 1122CDL2 H12R 7953 11.215 5.494 15.511 1.3048 2.2569 -0.5014 - 1122CDL2 H12S 7954 11.057 5.565 15.535 0.9229 1.4593 -0.2112 - 1122CDL2 CC13 7955 11.209 5.659 15.656 -0.1995 0.4032 0.2086 - 1122CDL2 H13R 7956 11.139 5.696 15.734 0.8881 1.2835 0.7759 - 1122CDL2 H13S 7957 11.303 5.632 15.708 0.2471 -0.2936 -0.9763 - 1122CDL2 CC14 7958 11.238 5.772 15.557 -0.3278 0.2453 -0.0091 - 1122CDL2 H14R 7959 11.312 5.736 15.483 -1.9623 1.0708 -2.0642 - 1122CDL2 H14S 7960 11.143 5.803 15.507 0.5775 -0.9247 -2.4639 - 1122CDL2 CC15 7961 11.285 5.905 15.618 -0.0718 0.2496 -0.2170 - 1122CDL2 H15R 7962 11.328 5.961 15.533 2.7938 -1.0622 0.3595 - 1122CDL2 H15S 7963 11.365 5.888 15.693 0.0844 3.7434 0.4112 - 1122CDL2 CC16 7964 11.174 5.986 15.685 0.0254 0.3885 -0.2252 - 1122CDL2 H16R 7965 11.125 5.919 15.758 1.8490 -3.0096 -2.0833 - 1122CDL2 H16S 7966 11.096 6.016 15.612 1.1452 2.4571 -0.6087 - 1122CDL2 CC17 7967 11.219 6.113 15.758 -0.4923 0.4162 0.0668 - 1122CDL2 H17R 7968 11.127 6.165 15.791 -0.6960 0.5061 -0.6545 - 1122CDL2 H17S 7969 11.286 6.081 15.841 1.0586 1.5794 -0.7295 - 1122CDL2 CC18 7970 11.288 6.209 15.660 -0.5053 0.0022 -0.3547 - 1122CDL2 H18R 7971 11.218 6.269 15.598 -1.1416 0.4544 0.8023 - 1122CDL2 H18S 7972 11.336 6.285 15.726 -1.4967 1.0685 -0.8703 - 1122CDL2 H18T 7973 11.369 6.164 15.598 -1.3900 0.3705 -1.7785 - 1122CDL2 CD3 7974 11.623 4.299 16.196 0.5394 -0.4191 0.0307 - 1122CDL2 H3X 7975 11.570 4.392 16.169 -0.4971 -1.2739 -0.8726 - 1122CDL2 H3Y 7976 11.718 4.326 16.247 0.8367 -1.5193 0.0805 - 1122CDL2 CD4 7977 11.532 4.210 16.281 0.4842 0.1408 0.5597 - 1122CDL2 H4X 7978 11.581 4.113 16.305 -0.0756 -0.3498 -0.2943 - 1122CDL2 H4Y 7979 11.514 4.257 16.381 -0.1893 -0.1151 0.5575 - 1122CDL2 CD5 7980 11.390 4.200 16.225 0.8257 0.1615 -0.3367 - 1122CDL2 H5X 7981 11.412 4.148 16.130 -2.8553 0.1738 -1.2160 - 1122CDL2 H5Y 7982 11.350 4.298 16.190 -0.9577 -0.9496 -1.4165 - 1122CDL2 CD6 7983 11.309 4.110 16.319 0.4187 0.6676 -0.1987 - 1122CDL2 H6X 7984 11.356 4.011 16.336 2.9110 2.1148 1.4066 - 1122CDL2 H6Y 7985 11.215 4.090 16.263 -0.6472 0.6045 1.5830 - 1122CDL2 CD7 7986 11.275 4.157 16.461 0.0825 0.6195 -0.2606 - 1122CDL2 H7X 7987 11.228 4.258 16.460 3.5318 2.2490 -0.8962 - 1122CDL2 H7Y 7988 11.364 4.176 16.526 -1.6700 0.9749 2.0466 - 1122CDL2 CD8 7989 11.171 4.073 16.535 0.0446 0.1052 -0.9043 - 1122CDL2 H8X 7990 11.084 4.057 16.467 -2.1988 -1.1955 2.2279 - 1122CDL2 H8Y 7991 11.128 4.146 16.606 0.9387 -1.3866 1.1754 - 1122CDL2 CD9 7992 11.215 3.947 16.603 -0.4542 0.6387 0.3975 - 1122CDL2 H9X 7993 11.234 3.860 16.538 2.2392 1.7661 -0.3165 - 1122CDL2 CD10 7994 11.222 3.927 16.735 0.0191 -0.3482 0.2392 - 1122CDL2 H10X 7995 11.227 3.818 16.748 -3.4196 -0.8833 -2.7146 - 1122CDL2 CD11 7996 11.194 4.020 16.850 0.6820 -0.0178 0.1230 - 1122CDL2 H11X 7997 11.293 4.058 16.883 0.0454 1.8444 -0.1293 - 1122CDL2 H11Y 7998 11.138 4.109 16.815 2.1925 -0.5065 -3.4677 - 1122CDL2 CD12 7999 11.095 3.967 16.955 -0.0986 -0.0726 -0.6344 - 1122CDL2 H12X 8000 11.006 3.929 16.900 -0.4077 -0.4271 0.1063 - 1122CDL2 H12Y 8001 11.137 3.878 17.007 3.6486 1.9692 -0.0817 - 1122CDL2 CD13 8002 11.058 4.069 17.063 -0.0059 -0.3815 -0.3070 - 1122CDL2 H13X 8003 11.158 4.113 17.086 -0.7867 0.5286 1.3564 - 1122CDL2 H13Y 8004 11.012 4.023 17.152 1.4953 3.2095 2.3504 - 1122CDL2 CD14 8005 10.967 4.173 16.997 -0.2562 -0.4430 -0.0509 - 1122CDL2 H14X 8006 11.002 4.219 16.902 -0.4818 2.1481 1.1084 - 1122CDL2 H14Y 8007 10.970 4.259 17.067 0.3216 -3.0501 3.1032 - 1122CDL2 CD15 8008 10.821 4.130 16.999 -0.3338 -0.2004 0.2278 - 1122CDL2 H15X 8009 10.799 4.083 17.097 0.5193 1.4940 1.2310 - 1122CDL2 H15Y 8010 10.809 4.050 16.923 4.0276 0.5767 -1.2946 - 1122CDL2 CD16 8011 10.727 4.247 16.970 0.2760 0.1925 -0.1547 - 1122CDL2 H16X 8012 10.752 4.293 16.872 -3.4405 0.7031 -0.8742 - 1122CDL2 H16Y 8013 10.742 4.324 17.049 3.1235 -1.0678 0.5564 - 1122CDL2 CD17 8014 10.576 4.225 16.956 0.2305 0.4382 -0.0178 - 1122CDL2 H17X 8015 10.551 4.141 16.887 1.4042 2.9656 -3.5495 - 1122CDL2 H17Y 8016 10.547 4.179 17.053 -3.0093 1.1984 -0.6162 - 1122CDL2 CD18 8017 10.491 4.347 16.924 -0.6718 -0.2142 -0.1146 - 1122CDL2 H18X 8018 10.507 4.434 16.992 -0.6543 0.4184 -0.9231 - 1122CDL2 H18Y 8019 10.384 4.317 16.928 -1.4403 2.4097 -0.5032 - 1122CDL2 H18Z 8020 10.508 4.383 16.820 -3.4231 0.2409 -0.4216 - 1123CDL2 C3 8021 15.012 14.548 14.275 0.4102 0.5958 -0.0802 - 1123CDL2 HG31 8022 15.007 14.638 14.210 1.0092 1.5251 1.1466 - 1123CDL2 HG32 8023 14.959 14.472 14.214 0.1389 1.2501 -0.6484 - 1123CDL2 P3 8024 14.818 14.655 14.415 0.1035 0.0430 -0.4766 - 1123CDL2 OP33 8025 14.708 14.574 14.358 -0.1593 0.1977 -0.1986 - 1123CDL2 OP34 8026 14.829 14.791 14.359 -0.3242 0.0242 -0.6053 - 1123CDL2 OP31 8027 14.953 14.569 14.404 0.0206 -0.1091 -0.1392 - 1123CDL2 OP32 8028 14.786 14.670 14.571 -0.1395 -0.6021 -0.4616 - 1123CDL2 C31 8029 14.871 14.617 14.672 0.2967 0.0293 -0.4979 - 1123CDL2 H31J 8030 14.855 14.508 14.690 -0.3294 0.5014 1.7280 - 1123CDL2 H31K 8031 14.977 14.613 14.639 0.8259 0.8670 1.0987 - 1123CDL2 C2 8032 15.163 14.519 14.282 0.3019 -0.0446 -0.1718 - 1123CDL2 HG22 8033 15.178 14.421 14.333 -1.1651 -0.7090 -1.0183 - 1123CDL2 OG12 8034 15.226 14.624 14.354 0.3717 -0.1962 -0.0091 - 1123CDL2 HO12 8035 15.283 14.677 14.298 -0.4967 0.9209 0.1736 - 1123CDL2 C1 8036 15.228 14.514 14.143 0.0084 -0.4737 -0.2896 - 1123CDL2 HG11 8037 15.169 14.454 14.070 -3.9441 2.5184 0.4178 - 1123CDL2 HG12 8038 15.236 14.618 14.105 -1.5553 -0.2515 -0.0401 - 1123CDL2 P1 8039 15.400 14.320 14.112 -0.0037 -0.1223 0.1983 - 1123CDL2 OP13 8040 15.450 14.321 13.972 0.0020 0.2055 0.2058 - 1123CDL2 OP14 8041 15.286 14.231 14.142 -0.0332 -0.2126 -0.1630 - 1123CDL2 OP11 8042 15.365 14.473 14.145 0.1664 0.0432 -0.3650 - 1123CDL2 OP12 8043 15.517 14.292 14.217 -0.1127 -0.1333 0.3094 - 1123CDL2 C11 8044 15.490 14.328 14.352 0.2531 0.4978 0.2180 - 1123CDL2 H11J 8045 15.382 14.331 14.380 0.2967 1.6889 0.2845 - 1123CDL2 H11K 8046 15.531 14.429 14.376 -1.8328 2.1095 -2.9448 - 1123CDL2 C12 8047 15.562 14.223 14.438 -0.1080 -0.2503 -0.4204 - 1123CDL2 H12J 8048 15.533 14.251 14.541 -1.3684 1.5292 -1.2600 - 1123CDL2 O12 8049 15.702 14.247 14.420 -0.0706 0.0081 0.1971 - 1123CDL2 CA1 8050 15.766 14.219 14.534 0.2840 -0.1053 -0.0284 - 1123CDL2 OA1 8051 15.723 14.152 14.626 -0.2929 0.4391 0.0960 - 1123CDL2 CA2 8052 15.892 14.305 14.534 0.1659 0.0663 -0.0244 - 1123CDL2 H2A 8053 15.938 14.269 14.440 -1.0288 0.6248 -0.8292 - 1123CDL2 H2B 8054 15.871 14.414 14.529 1.5680 0.3317 0.0443 - 1123CDL2 C13 8055 15.508 14.089 14.385 -0.7706 -0.1943 0.1128 - 1123CDL2 H13J 8056 15.398 14.104 14.380 -0.9086 -1.5544 -1.1152 - 1123CDL2 H13K 8057 15.542 14.066 14.282 1.3390 0.0297 0.7679 - 1123CDL2 O13 8058 15.535 13.980 14.474 -0.1365 -0.3901 -0.3239 - 1123CDL2 CB1 8059 15.454 13.958 14.577 -0.0464 -0.0816 -0.1935 - 1123CDL2 OB1 8060 15.349 14.017 14.597 0.1631 0.0702 0.4640 - 1123CDL2 CB2 8061 15.516 13.860 14.675 0.1423 0.1157 -0.1093 - 1123CDL2 H2D 8062 15.540 13.766 14.620 1.5917 0.9941 -0.9602 - 1123CDL2 H2E 8063 15.608 13.901 14.722 -0.3919 0.6787 0.4524 - 1123CDL2 C32 8064 14.863 14.698 14.802 0.3799 0.2429 -0.6180 - 1123CDL2 H32J 8065 14.928 14.653 14.880 0.0488 0.8783 0.0315 - 1123CDL2 O32 8066 14.729 14.704 14.851 0.4994 -0.2289 -0.2291 - 1123CDL2 CC1 8067 14.682 14.595 14.912 0.3935 0.0943 0.2619 - 1123CDL2 OC1 8068 14.735 14.485 14.912 0.4458 0.1185 -0.3186 - 1123CDL2 CC2 8069 14.547 14.623 14.974 0.1689 -0.5433 0.0694 - 1123CDL2 H2R 8070 14.497 14.705 14.918 1.3301 -0.4219 -0.7844 - 1123CDL2 H2S 8071 14.489 14.528 14.982 1.4644 -1.3167 0.2691 - 1123CDL2 C33 8072 14.924 14.837 14.785 0.2999 0.3698 0.1039 - 1123CDL2 H33J 8073 15.032 14.819 14.767 0.3722 1.1051 -0.2268 - 1123CDL2 H33K 8074 14.881 14.884 14.694 0.9582 -1.0811 -0.9664 - 1123CDL2 O33 8075 14.892 14.925 14.893 0.2330 0.3358 0.1110 - 1123CDL2 CD1 8076 14.971 14.951 14.998 0.1661 0.1926 0.1938 - 1123CDL2 OD1 8077 14.955 15.039 15.080 -0.1301 0.2271 0.0970 - 1123CDL2 CD2 8078 15.096 14.865 15.008 0.0241 0.0282 0.6386 - 1123CDL2 H2X 8079 15.101 14.856 15.119 0.0006 -0.1893 0.6193 - 1123CDL2 H2Y 8080 15.086 14.761 14.971 -3.6027 0.6503 -0.1626 - 1123CDL2 CA3 8081 15.985 14.276 14.651 0.3490 0.2410 -0.1237 - 1123CDL2 H3A 8082 16.080 14.334 14.642 0.4655 -0.2267 -1.9097 - 1123CDL2 H3B 8083 16.020 14.171 14.665 -0.7553 -0.4873 -2.7801 - 1123CDL2 CA4 8084 15.929 14.328 14.783 0.1417 -0.3921 0.0314 - 1123CDL2 H4A 8085 15.835 14.273 14.806 1.1316 -2.0750 0.0472 - 1123CDL2 H4B 8086 15.899 14.435 14.775 2.3822 0.2338 -0.0281 - 1123CDL2 CA5 8087 16.025 14.318 14.902 0.5779 1.1772 -0.1817 - 1123CDL2 H5A 8088 16.110 14.389 14.898 -0.3166 2.3058 0.9329 - 1123CDL2 H5B 8089 16.077 14.219 14.905 0.8979 1.3578 0.2959 - 1123CDL2 CA6 8090 15.956 14.353 15.034 0.2199 0.2641 -0.1229 - 1123CDL2 H6A 8091 15.861 14.297 15.046 0.9364 -0.9698 -0.1631 - 1123CDL2 H6B 8092 15.943 14.463 15.043 -2.2066 -0.0596 0.2225 - 1123CDL2 CA7 8093 16.048 14.307 15.147 -0.1368 -0.0968 0.0154 - 1123CDL2 H7A 8094 16.035 14.200 15.173 -0.2442 -0.1684 -0.3288 - 1123CDL2 H7B 8095 16.151 14.335 15.114 0.1863 -0.5355 0.6542 - 1123CDL2 CA8 8096 16.022 14.379 15.279 0.3239 0.4056 -0.1595 - 1123CDL2 H8A 8097 15.917 14.363 15.312 0.6414 0.7059 1.0045 - 1123CDL2 H8B 8098 16.027 14.487 15.255 -1.5315 0.3748 -0.7193 - 1123CDL2 CA9 8099 16.123 14.334 15.381 0.4028 0.7222 -0.0978 - 1123CDL2 H9A 8100 16.218 14.300 15.337 1.4489 1.1387 1.8416 - 1123CDL2 CA10 8101 16.121 14.350 15.514 0.3400 0.2603 -0.0401 - 1123CDL2 H10A 8102 16.213 14.316 15.564 1.5488 -0.1190 -2.4927 - 1123CDL2 CA11 8103 15.998 14.385 15.593 0.0193 -0.5160 -0.2051 - 1123CDL2 H11A 8104 15.901 14.364 15.543 1.4694 0.1960 -3.3754 - 1123CDL2 H11B 8105 15.996 14.495 15.605 -1.3093 -0.6307 0.6141 - 1123CDL2 CA12 8106 15.999 14.303 15.722 0.2515 0.5273 0.4557 - 1123CDL2 H12A 8107 16.101 14.324 15.761 0.2056 0.8451 0.4106 - 1123CDL2 H12B 8108 16.006 14.195 15.699 -1.1576 0.3817 0.7270 - 1123CDL2 CA13 8109 15.884 14.334 15.818 0.0834 -0.6619 0.6352 - 1123CDL2 H13A 8110 15.849 14.437 15.795 -2.0526 -1.6687 -0.6612 - 1123CDL2 H13B 8111 15.810 14.252 15.812 0.5040 -1.0284 0.4809 - 1123CDL2 CA14 8112 15.940 14.337 15.961 0.4156 0.0452 0.4901 - 1123CDL2 H14A 8113 15.986 14.238 15.981 -1.2487 -0.8318 -0.0276 - 1123CDL2 H14B 8114 16.009 14.423 15.971 0.3442 0.1955 -0.2543 - 1123CDL2 CA15 8115 15.836 14.352 16.073 0.5696 0.3628 0.6016 - 1123CDL2 H15A 8116 15.892 14.331 16.166 1.2079 1.9066 0.5435 - 1123CDL2 H15B 8117 15.797 14.455 16.087 -2.2599 -0.5069 -0.7532 - 1123CDL2 CA16 8118 15.722 14.250 16.071 0.3913 0.5740 0.3411 - 1123CDL2 H16A 8119 15.770 14.150 16.063 1.3552 1.0594 -0.0760 - 1123CDL2 H16B 8120 15.665 14.264 15.977 -2.0421 -0.6705 1.6449 - 1123CDL2 CA17 8121 15.628 14.259 16.191 -0.1943 0.6073 -0.1046 - 1123CDL2 H17A 8122 15.560 14.172 16.182 -0.0417 0.3738 1.0556 - 1123CDL2 H17B 8123 15.695 14.249 16.279 -0.2835 -0.7091 -0.2041 - 1123CDL2 CA18 8124 15.556 14.394 16.201 0.4216 0.8928 0.4808 - 1123CDL2 H18A 8125 15.486 14.386 16.288 -2.1810 0.2597 -1.6525 - 1123CDL2 H18B 8126 15.492 14.408 16.111 -0.9637 3.5314 1.8657 - 1123CDL2 H18C 8127 15.630 14.475 16.214 -0.0522 1.1521 1.5841 - 1123CDL2 CB3 8128 15.419 13.819 14.787 -0.0879 -0.4749 -0.5141 - 1123CDL2 H3D 8129 15.336 13.763 14.740 -0.8878 -1.0466 1.5892 - 1123CDL2 H3E 8130 15.380 13.911 14.837 0.9906 0.0521 -0.6048 - 1123CDL2 CB4 8131 15.480 13.731 14.896 0.1053 0.0298 -0.2165 - 1123CDL2 H4D 8132 15.526 13.641 14.850 -0.8693 -0.3367 -0.4809 - 1123CDL2 H4E 8133 15.566 13.775 14.950 -0.9647 2.8718 -0.8269 - 1123CDL2 CB5 8134 15.368 13.682 14.989 0.4843 -0.4852 -0.0444 - 1123CDL2 H5D 8135 15.350 13.764 15.062 1.5303 0.8303 -1.2618 - 1123CDL2 H5E 8136 15.276 13.671 14.928 0.1724 -0.7173 0.4496 - 1123CDL2 CB6 8137 15.411 13.569 15.084 0.3388 -0.2142 0.3374 - 1123CDL2 H6D 8138 15.437 13.485 15.016 -0.1566 -0.5033 0.5132 - 1123CDL2 H6E 8139 15.505 13.607 15.131 0.0584 1.0164 -0.0617 - 1123CDL2 CB7 8140 15.317 13.528 15.197 0.2872 -0.5292 0.1805 - 1123CDL2 H7D 8141 15.213 13.540 15.161 0.2744 1.2183 0.7861 - 1123CDL2 H7E 8142 15.339 13.422 15.220 2.7405 -0.2054 -0.6866 - 1123CDL2 CB8 8143 15.346 13.610 15.323 -0.0359 -0.0789 -0.0430 - 1123CDL2 H8D 8144 15.453 13.608 15.353 0.1414 2.4475 -0.4468 - 1123CDL2 H8E 8145 15.320 13.715 15.298 -3.9101 -1.3857 -1.6188 - 1123CDL2 CB9 8146 15.268 13.575 15.446 0.5780 -0.4242 0.2428 - 1123CDL2 H9D 8147 15.162 13.602 15.457 0.6194 -0.8779 1.8817 - 1123CDL2 CB10 8148 15.309 13.510 15.556 0.2345 0.4703 0.9024 - 1123CDL2 H10D 8149 15.235 13.480 15.632 -0.5535 -0.8664 -0.3977 - 1123CDL2 CB11 8150 15.449 13.462 15.581 0.4834 0.7124 -0.0619 - 1123CDL2 H11D 8151 15.510 13.447 15.489 0.1493 1.9889 -0.5030 - 1123CDL2 H11E 8152 15.428 13.363 15.627 1.3964 0.0329 -1.0952 - 1123CDL2 CB12 8153 15.532 13.533 15.689 0.5443 -0.4501 0.6572 - 1123CDL2 H12D 8154 15.542 13.638 15.653 1.6007 -0.3414 1.2757 - 1123CDL2 H12E 8155 15.477 13.534 15.785 0.5557 0.9045 0.6394 - 1123CDL2 CB13 8156 15.672 13.474 15.711 0.9948 0.1130 -0.6659 - 1123CDL2 H13D 8157 15.734 13.553 15.759 0.6765 -1.1842 1.8891 - 1123CDL2 H13E 8158 15.721 13.450 15.614 1.3047 -0.4268 -0.3728 - 1123CDL2 CB14 8159 15.673 13.342 15.789 -0.1738 0.4331 -0.0972 - 1123CDL2 H14D 8160 15.752 13.282 15.740 0.7004 1.8963 -0.5017 - 1123CDL2 H14E 8161 15.582 13.278 15.781 0.0411 0.2723 -1.3407 - 1123CDL2 CB15 8162 15.719 13.370 15.932 -0.2376 -0.1852 0.0443 - 1123CDL2 H15D 8163 15.650 13.444 15.978 0.2617 -1.0376 2.1292 - 1123CDL2 H15E 8164 15.818 13.420 15.923 -0.5841 0.6716 1.0163 - 1123CDL2 CB16 8165 15.732 13.240 16.011 0.4080 -0.1405 0.0257 - 1123CDL2 H16D 8166 15.808 13.175 15.962 3.4796 2.0761 1.8924 - 1123CDL2 H16E 8167 15.649 13.169 15.987 0.5857 0.5901 -2.8500 - 1123CDL2 CB17 8168 15.744 13.260 16.162 -0.2524 -0.6010 0.1297 - 1123CDL2 H17D 8169 15.660 13.313 16.211 -0.0174 -1.9473 1.9961 - 1123CDL2 H17E 8170 15.839 13.313 16.181 -1.5657 2.3446 -1.4381 - 1123CDL2 CB18 8171 15.758 13.122 16.226 0.2520 -0.7357 -0.2582 - 1123CDL2 H18D 8172 15.661 13.072 16.203 -0.2372 0.2367 -0.3023 - 1123CDL2 H18E 8173 15.770 13.128 16.336 -0.1644 0.3901 -0.2866 - 1123CDL2 H18F 8174 15.840 13.057 16.188 0.1405 -2.0362 1.6975 - 1123CDL2 CC3 8175 14.554 14.671 15.119 0.1727 -0.1220 -0.0675 - 1123CDL2 H3R 8176 14.611 14.592 15.173 -0.4646 -1.4154 -1.3099 - 1123CDL2 H3S 8177 14.452 14.682 15.161 0.9829 0.4611 1.7742 - 1123CDL2 CC4 8178 14.631 14.802 15.138 0.6502 -0.3696 -0.2310 - 1123CDL2 H4R 8179 14.590 14.871 15.062 0.7474 -0.3533 -0.2778 - 1123CDL2 H4S 8180 14.734 14.780 15.102 1.5435 -0.9791 2.6574 - 1123CDL2 CC5 8181 14.638 14.845 15.285 -0.2874 -0.4389 -0.1763 - 1123CDL2 H5R 8182 14.695 14.937 15.309 0.0767 -0.8680 0.6076 - 1123CDL2 H5S 8183 14.535 14.868 15.320 -0.5806 -1.5919 -0.2629 - 1123CDL2 CC6 8184 14.691 14.731 15.371 -0.1741 0.0317 0.3797 - 1123CDL2 H6R 8185 14.611 14.653 15.373 -0.8429 0.6957 -1.0567 - 1123CDL2 H6S 8186 14.776 14.696 15.310 -0.2674 -0.2202 0.3819 - 1123CDL2 CC7 8187 14.750 14.759 15.510 0.2589 0.0117 0.2097 - 1123CDL2 H7R 8188 14.759 14.660 15.559 2.7745 -0.7288 -1.7621 - 1123CDL2 H7S 8189 14.850 14.806 15.506 -0.0833 0.7603 0.4510 - 1123CDL2 CC8 8190 14.660 14.848 15.596 0.2802 0.0760 0.1544 - 1123CDL2 H8R 8191 14.651 14.941 15.535 0.1918 0.0048 0.0627 - 1123CDL2 H8S 8192 14.558 14.806 15.594 -0.3701 1.6334 0.0188 - 1123CDL2 CC9 8193 14.715 14.884 15.731 0.2725 0.0316 0.1699 - 1123CDL2 H9R 8194 14.652 14.960 15.780 -1.6460 -1.2542 -0.2518 - 1123CDL2 CC10 8195 14.823 14.829 15.789 0.3719 -0.1343 -0.1663 - 1123CDL2 H10R 8196 14.875 14.747 15.739 2.0829 1.1319 -0.4774 - 1123CDL2 CC11 8197 14.872 14.876 15.923 -0.4093 -0.0715 0.1062 - 1123CDL2 H11R 8198 14.954 14.951 15.914 -1.1353 0.6128 -0.8012 - 1123CDL2 H11S 8199 14.787 14.924 15.976 -1.5961 -1.9549 -0.1013 - 1123CDL2 CC12 8200 14.911 14.761 16.016 -0.5404 0.2516 0.5577 - 1123CDL2 H12R 8201 14.827 14.690 16.031 -0.0086 -0.3212 0.7936 - 1123CDL2 H12S 8202 14.999 14.703 15.980 -1.5794 -1.3978 0.7178 - 1123CDL2 CC13 8203 14.957 14.823 16.148 -0.3252 0.5259 0.3688 - 1123CDL2 H13R 8204 14.880 14.888 16.194 -0.9964 -0.2442 0.3328 - 1123CDL2 H13S 8205 15.039 14.895 16.130 0.1090 -0.0796 -0.0714 - 1123CDL2 CC14 8206 14.997 14.716 16.251 0.0302 -0.0861 -0.4029 - 1123CDL2 H14R 8207 15.053 14.636 16.199 1.5206 0.7612 -0.1327 - 1123CDL2 H14S 8208 14.905 14.668 16.291 0.9236 -1.6526 -0.2476 - 1123CDL2 CC15 8209 15.073 14.777 16.369 -0.4095 -0.4209 0.0379 - 1123CDL2 H15R 8210 15.060 14.721 16.464 2.3994 0.7524 1.1125 - 1123CDL2 H15S 8211 15.040 14.882 16.384 0.2757 0.0884 -1.9992 - 1123CDL2 CC16 8212 15.223 14.786 16.340 -0.4463 0.3260 0.0979 - 1123CDL2 H16R 8213 15.259 14.683 16.318 0.7308 0.7241 0.1748 - 1123CDL2 H16S 8214 15.246 14.853 16.255 -0.0787 -1.0132 -0.8438 - 1123CDL2 CC17 8215 15.299 14.842 16.460 -0.2391 -0.3265 0.2784 - 1123CDL2 H17R 8216 15.283 14.773 16.546 0.5212 -0.8309 0.0224 - 1123CDL2 H17S 8217 15.266 14.942 16.495 2.5540 0.8200 -0.2792 - 1123CDL2 CC18 8218 15.451 14.853 16.447 -0.2857 -0.2346 -0.1693 - 1123CDL2 H18R 8219 15.496 14.758 16.413 -1.5034 -1.0683 0.5657 - 1123CDL2 H18S 8220 15.507 14.889 16.536 -2.0450 -0.6899 1.1177 - 1123CDL2 H18T 8221 15.477 14.927 16.368 -1.8860 0.2137 -0.2835 - 1123CDL2 CD3 8222 15.218 14.927 14.940 -0.2235 -0.1498 0.0382 - 1123CDL2 H3X 8223 15.218 15.039 14.937 2.3915 -0.1456 -0.2813 - 1123CDL2 H3Y 8224 15.211 14.897 14.834 -2.2650 0.1717 0.0727 - 1123CDL2 CD4 8225 15.347 14.872 15.003 -0.3753 -0.1060 0.3808 - 1123CDL2 H4X 8226 15.368 14.764 14.993 -2.0778 -0.4909 0.8498 - 1123CDL2 H4Y 8227 15.423 14.923 14.940 1.1560 -2.3626 0.4054 - 1123CDL2 CD5 8228 15.367 14.923 15.146 -0.2005 0.3179 0.2014 - 1123CDL2 H5X 8229 15.344 15.031 15.136 0.3697 0.3121 -1.2888 - 1123CDL2 H5Y 8230 15.282 14.877 15.201 1.0725 -2.5965 -0.2586 - 1123CDL2 CD6 8231 15.501 14.899 15.215 -0.5836 -0.4231 0.6795 - 1123CDL2 H6X 8232 15.507 14.965 15.304 1.4439 0.1808 0.1021 - 1123CDL2 H6Y 8233 15.584 14.936 15.150 -0.6707 0.1919 0.9066 - 1123CDL2 CD7 8234 15.522 14.755 15.263 0.1737 -0.6507 -0.3305 - 1123CDL2 H7X 8235 15.433 14.739 15.328 0.9572 0.9789 1.1633 - 1123CDL2 H7Y 8236 15.504 14.689 15.176 2.3885 -0.9448 -0.5737 - 1123CDL2 CD8 8237 15.661 14.722 15.316 -0.0992 0.1088 0.8658 - 1123CDL2 H8X 8238 15.725 14.711 15.226 -1.2695 0.6370 -0.0376 - 1123CDL2 H8Y 8239 15.701 14.807 15.376 0.2933 -1.5130 2.9161 - 1123CDL2 CD9 8240 15.666 14.588 15.383 -0.1424 -0.0615 0.5317 - 1123CDL2 H9X 8241 15.718 14.509 15.326 0.5870 0.7441 0.0850 - 1123CDL2 CD10 8242 15.644 14.558 15.512 -0.0433 -0.5058 0.4496 - 1123CDL2 H10X 8243 15.648 14.456 15.554 -2.1208 -0.5575 0.5115 - 1123CDL2 CD11 8244 15.608 14.657 15.618 0.0386 -0.0254 0.0381 - 1123CDL2 H11X 8245 15.502 14.629 15.635 -0.0913 -0.8980 -2.2126 - 1123CDL2 H11Y 8246 15.592 14.760 15.579 1.5684 0.2774 0.2018 - 1123CDL2 CD12 8247 15.706 14.662 15.736 0.0259 0.4190 0.0261 - 1123CDL2 H12X 8248 15.665 14.578 15.797 -3.4848 0.7315 -1.8816 - 1123CDL2 H12Y 8249 15.813 14.644 15.711 -1.2043 -0.2839 -4.7376 - 1123CDL2 CD13 8250 15.691 14.777 15.836 -0.5696 1.1961 -0.9519 - 1123CDL2 H13X 8251 15.712 14.869 15.777 -1.8780 -0.1882 -3.5716 - 1123CDL2 H13Y 8252 15.587 14.799 15.868 1.2516 3.7434 3.3065 - 1123CDL2 CD14 8253 15.787 14.772 15.956 -1.3966 0.4478 -0.3123 - 1123CDL2 H14X 8254 15.885 14.772 15.904 1.2811 -7.4892 4.5783 - 1123CDL2 H14Y 8255 15.767 14.675 16.006 2.3151 1.2288 2.6267 - 1123CDL2 CD15 8256 15.762 14.897 16.041 -0.0851 0.6346 -0.2093 - 1123CDL2 H15X 8257 15.651 14.900 16.050 0.0359 0.4319 1.5143 - 1123CDL2 H15Y 8258 15.789 14.979 15.972 -0.1573 2.5191 2.0051 - 1123CDL2 CD16 8259 15.836 14.889 16.175 -0.1059 -0.3374 -0.2497 - 1123CDL2 H16X 8260 15.940 14.866 16.143 0.9053 0.4388 2.4711 - 1123CDL2 H16Y 8261 15.805 14.798 16.230 -1.4592 -0.7138 -1.6191 - 1123CDL2 CD17 8262 15.844 15.025 16.244 -0.4722 -0.0726 -0.7330 - 1123CDL2 H17X 8263 15.900 14.985 16.331 -1.2216 -4.1551 -2.1402 - 1123CDL2 H17Y 8264 15.740 15.056 16.269 -0.6549 -0.6504 -0.7743 - 1123CDL2 CD18 8265 15.918 15.130 16.161 0.1697 0.2261 0.2121 - 1123CDL2 H18X 8266 15.858 15.162 16.073 -2.7619 -2.4369 1.2541 - 1123CDL2 H18Y 8267 16.009 15.083 16.119 0.9390 2.6874 -0.9102 - 1123CDL2 H18Z 8268 15.946 15.212 16.231 0.4099 -0.7288 1.2284 - 1124CDL2 C3 8269 4.804 13.301 13.812 -0.4918 0.3630 -0.3788 - 1124CDL2 HG31 8270 4.879 13.327 13.735 -1.4095 1.1467 -1.0066 - 1124CDL2 HG32 8271 4.702 13.333 13.783 -0.0601 2.0517 -0.0333 - 1124CDL2 P3 8272 4.746 13.404 14.065 0.2430 -0.1524 -0.6274 - 1124CDL2 OP33 8273 4.623 13.322 14.077 0.3041 -0.0544 0.7036 - 1124CDL2 OP34 8274 4.723 13.548 14.038 0.5425 0.1627 0.8306 - 1124CDL2 OP31 8275 4.835 13.352 13.942 0.5526 0.6708 -0.7544 - 1124CDL2 OP32 8276 4.839 13.377 14.192 -0.4193 0.6033 0.0233 - 1124CDL2 C31 8277 4.954 13.460 14.211 0.1625 -0.2411 0.1936 - 1124CDL2 H31J 8278 4.987 13.502 14.113 0.5245 0.7197 0.7180 - 1124CDL2 H31K 8279 4.921 13.544 14.275 0.5507 -0.3701 0.5601 - 1124CDL2 C2 8280 4.807 13.147 13.809 -0.1548 0.3628 0.0187 - 1124CDL2 HG22 8281 4.909 13.117 13.838 0.6634 2.9636 -0.1150 - 1124CDL2 OG12 8282 4.782 13.109 13.675 -0.0054 0.1827 0.0402 - 1124CDL2 HO12 8283 4.686 13.111 13.670 0.0475 0.6443 -0.7793 - 1124CDL2 C1 8284 4.723 13.069 13.912 -0.0019 -0.0995 -0.2119 - 1124CDL2 HG11 8285 4.629 13.127 13.908 0.4225 0.6379 0.5354 - 1124CDL2 HG12 8286 4.756 13.082 14.018 0.4919 -1.9811 -0.1273 - 1124CDL2 P1 8287 4.819 12.831 13.906 0.0606 -0.0943 -0.1127 - 1124CDL2 OP13 8288 4.948 12.851 13.838 0.3126 -0.0916 0.3650 - 1124CDL2 OP14 8289 4.759 12.702 13.867 -0.3327 0.2188 -0.5277 - 1124CDL2 OP11 8290 4.699 12.933 13.875 0.1168 -0.0923 -0.3275 - 1124CDL2 OP12 8291 4.838 12.829 14.065 0.2165 -0.4511 -0.1381 - 1124CDL2 C11 8292 4.732 12.847 14.160 0.3797 0.0255 -0.0406 - 1124CDL2 H11J 8293 4.762 12.916 14.242 1.6296 -2.6900 1.8203 - 1124CDL2 H11K 8294 4.648 12.900 14.112 1.5399 -0.4446 -2.6121 - 1124CDL2 C12 8295 4.683 12.718 14.227 0.2644 0.2317 0.2585 - 1124CDL2 H12J 8296 4.637 12.651 14.151 -0.6348 2.3926 -1.1125 - 1124CDL2 O12 8297 4.596 12.754 14.335 -0.1797 -0.1194 0.0194 - 1124CDL2 CA1 8298 4.516 12.652 14.368 -0.7169 0.0826 -0.6519 - 1124CDL2 OA1 8299 4.511 12.545 14.309 0.3216 0.1276 -0.8231 - 1124CDL2 CA2 8300 4.445 12.691 14.496 -0.1118 -0.9818 0.0121 - 1124CDL2 H2A 8301 4.343 12.650 14.483 0.6899 -2.1728 -2.3897 - 1124CDL2 H2B 8302 4.428 12.801 14.493 0.5018 -0.9307 -1.8198 - 1124CDL2 C13 8303 4.799 12.634 14.283 0.3126 0.4232 0.4433 - 1124CDL2 H13J 8304 4.865 12.597 14.202 0.1505 -1.4164 1.1512 - 1124CDL2 H13K 8305 4.763 12.540 14.331 0.3891 -0.1931 -0.7191 - 1124CDL2 O13 8306 4.874 12.714 14.375 0.6356 0.2362 0.3392 - 1124CDL2 CB1 8307 4.852 12.696 14.506 0.0426 0.1727 0.2344 - 1124CDL2 OB1 8308 4.822 12.589 14.555 -0.7185 0.0844 -0.4130 - 1124CDL2 CB2 8309 4.847 12.831 14.577 -0.1520 0.1590 0.2276 - 1124CDL2 H2D 8310 4.886 12.907 14.506 2.8493 -2.2599 -0.7545 - 1124CDL2 H2E 8311 4.740 12.852 14.599 -0.1344 0.9304 -0.4049 - 1124CDL2 C32 8312 5.060 13.379 14.287 0.2886 -0.0288 0.2456 - 1124CDL2 H32J 8313 5.010 13.342 14.379 -2.1500 0.0752 -1.0463 - 1124CDL2 O32 8314 5.175 13.458 14.318 0.2633 -0.0529 0.3839 - 1124CDL2 CC1 8315 5.156 13.544 14.418 -0.0344 0.0291 0.2707 - 1124CDL2 OC1 8316 5.049 13.561 14.475 -0.1086 0.5839 -0.0269 - 1124CDL2 CC2 8317 5.287 13.616 14.445 -0.2424 0.2673 0.6374 - 1124CDL2 H2R 8318 5.257 13.722 14.455 -1.3493 0.2167 -2.1084 - 1124CDL2 H2S 8319 5.349 13.612 14.353 1.1581 -0.9946 1.6329 - 1124CDL2 C33 8320 5.089 13.253 14.204 0.4476 -0.0806 0.3757 - 1124CDL2 H33J 8321 5.104 13.296 14.103 0.4423 0.0599 0.4340 - 1124CDL2 H33K 8322 5.003 13.183 14.206 -1.2717 2.0338 -0.8678 - 1124CDL2 O33 8323 5.212 13.192 14.244 0.6858 -0.0938 -0.3775 - 1124CDL2 CD1 8324 5.202 13.091 14.331 -0.5495 0.0340 -0.3683 - 1124CDL2 OD1 8325 5.097 13.033 14.352 -0.4329 -0.1942 -0.4365 - 1124CDL2 CD2 8326 5.339 13.055 14.386 -0.7481 -0.3150 -0.1104 - 1124CDL2 H2X 8327 5.415 13.036 14.307 -0.3278 -1.6950 0.6133 - 1124CDL2 H2Y 8328 5.331 12.960 14.443 -1.0975 -0.1802 0.0729 - 1124CDL2 CA3 8329 4.500 12.635 14.628 0.7711 0.3962 0.2200 - 1124CDL2 H3A 8330 4.605 12.663 14.650 0.7863 -1.1001 2.0780 - 1124CDL2 H3B 8331 4.501 12.525 14.613 1.8840 0.3906 0.3323 - 1124CDL2 CA4 8332 4.408 12.649 14.749 0.2468 0.1887 -0.1465 - 1124CDL2 H4A 8333 4.367 12.752 14.759 -0.4623 0.0803 -1.9000 - 1124CDL2 H4B 8334 4.322 12.579 14.740 1.4509 -1.3055 -0.2209 - 1124CDL2 CA5 8335 4.485 12.619 14.879 -0.2276 0.0681 0.0962 - 1124CDL2 H5A 8336 4.416 12.636 14.964 0.9294 2.1611 0.5918 - 1124CDL2 H5B 8337 4.567 12.690 14.898 -0.3018 0.3966 -0.7774 - 1124CDL2 CA6 8338 4.535 12.474 14.876 -0.7595 -0.1166 0.0542 - 1124CDL2 H6A 8339 4.619 12.473 14.804 -2.1663 2.0738 -1.6272 - 1124CDL2 H6B 8340 4.452 12.405 14.851 -0.9673 0.6819 -1.4204 - 1124CDL2 CA7 8341 4.589 12.433 15.013 0.1746 0.4525 -0.1325 - 1124CDL2 H7A 8342 4.672 12.501 15.043 0.0764 1.5098 -2.2681 - 1124CDL2 H7B 8343 4.504 12.438 15.083 -0.8735 -0.8401 -1.3161 - 1124CDL2 CA8 8344 4.647 12.291 15.015 -0.5075 0.1772 0.3841 - 1124CDL2 H8A 8345 4.743 12.291 14.958 -0.1520 0.7392 0.9866 - 1124CDL2 H8B 8346 4.675 12.267 15.120 -1.6110 0.5972 0.7725 - 1124CDL2 CA9 8347 4.563 12.176 14.968 0.2957 -0.2107 -0.1127 - 1124CDL2 H9A 8348 4.591 12.139 14.868 0.4136 1.4866 -0.6979 - 1124CDL2 CA10 8349 4.464 12.114 15.034 0.1426 0.1020 -0.0586 - 1124CDL2 H10A 8350 4.411 12.029 14.989 -1.0458 1.9236 -2.0846 - 1124CDL2 CA11 8351 4.404 12.154 15.166 0.0428 -0.0608 -0.0506 - 1124CDL2 H11A 8352 4.294 12.168 15.160 0.2400 2.1928 1.3077 - 1124CDL2 H11B 8353 4.441 12.250 15.207 -3.0028 1.0523 0.0752 - 1124CDL2 CA12 8354 4.441 12.053 15.275 0.3612 -0.1062 -0.2111 - 1124CDL2 H12A 8355 4.388 12.081 15.369 0.4021 2.0944 -0.8471 - 1124CDL2 H12B 8356 4.403 11.951 15.252 -2.2542 0.7640 0.2174 - 1124CDL2 CA13 8357 4.591 12.038 15.301 0.3976 -0.0781 -0.3898 - 1124CDL2 H13A 8358 4.637 11.982 15.217 -2.2862 -2.4694 -0.2621 - 1124CDL2 H13B 8359 4.643 12.136 15.307 -1.7041 1.0085 0.4843 - 1124CDL2 CA14 8360 4.611 11.953 15.426 0.3238 0.5116 0.0220 - 1124CDL2 H14A 8361 4.591 12.017 15.515 1.8705 0.0705 0.6882 - 1124CDL2 H14B 8362 4.535 11.871 15.423 1.5499 -0.6161 -0.2515 - 1124CDL2 CA15 8363 4.753 11.899 15.436 0.3044 0.4776 0.1165 - 1124CDL2 H15A 8364 4.822 11.981 15.467 -0.1123 0.4046 1.2706 - 1124CDL2 H15B 8365 4.776 11.853 15.338 -0.0369 -0.0443 0.2727 - 1124CDL2 CA16 8366 4.759 11.800 15.553 -0.2071 0.6045 0.2346 - 1124CDL2 H16A 8367 4.687 11.720 15.527 0.2912 -0.2374 1.4248 - 1124CDL2 H16B 8368 4.718 11.845 15.646 2.5393 -0.6292 2.0336 - 1124CDL2 CA17 8369 4.892 11.730 15.579 0.1885 1.0985 -0.4303 - 1124CDL2 H17A 8370 4.965 11.801 15.623 0.5644 1.3434 -1.4587 - 1124CDL2 H17B 8371 4.876 11.641 15.644 0.6684 -0.2583 -2.1699 - 1124CDL2 CA18 8372 4.957 11.681 15.450 0.3922 0.1770 0.0122 - 1124CDL2 H18A 8373 4.875 11.665 15.376 0.8039 0.8095 -0.5898 - 1124CDL2 H18B 8374 5.006 11.584 15.473 -3.6684 -2.3224 -1.6156 - 1124CDL2 H18C 8375 5.024 11.758 15.407 0.5812 0.0080 0.0002 - 1124CDL2 CB3 8376 4.935 12.839 14.702 -0.1392 0.7189 0.1929 - 1124CDL2 H3D 8377 5.031 12.784 14.687 -1.5133 -1.7238 0.2213 - 1124CDL2 H3E 8378 4.949 12.945 14.732 4.2778 0.3543 -0.4285 - 1124CDL2 CB4 8379 4.855 12.778 14.817 0.0112 0.1674 0.0016 - 1124CDL2 H4D 8380 4.772 12.840 14.856 0.2739 -0.6791 1.9396 - 1124CDL2 H4E 8381 4.823 12.674 14.793 -0.8091 0.3165 0.4739 - 1124CDL2 CB5 8382 4.951 12.768 14.936 -0.6136 0.1223 0.5081 - 1124CDL2 H5D 8383 5.042 12.721 14.893 0.9333 2.8594 0.8034 - 1124CDL2 H5E 8384 4.984 12.871 14.963 -1.2433 -0.0973 2.1843 - 1124CDL2 CB6 8385 4.904 12.687 15.058 -0.0633 -0.2316 0.4874 - 1124CDL2 H6D 8386 5.000 12.670 15.110 -0.2082 1.2600 1.2658 - 1124CDL2 H6E 8387 4.851 12.594 15.029 -0.0472 0.1229 -0.6981 - 1124CDL2 CB7 8388 4.820 12.779 15.147 0.1937 0.5088 -0.0275 - 1124CDL2 H7D 8389 4.883 12.868 15.173 -0.5070 1.4115 -1.4420 - 1124CDL2 H7E 8390 4.729 12.815 15.095 1.2490 0.7158 -1.7569 - 1124CDL2 CB8 8391 4.780 12.715 15.280 0.5267 -0.0356 -0.1913 - 1124CDL2 H8D 8392 4.722 12.623 15.259 2.4036 -1.3936 0.4754 - 1124CDL2 H8E 8393 4.866 12.675 15.338 1.2956 1.1688 -0.5081 - 1124CDL2 CB9 8394 4.720 12.812 15.377 -0.1746 -0.2683 -0.3952 - 1124CDL2 H9D 8395 4.775 12.906 15.396 -0.0267 -0.0684 -1.8095 - 1124CDL2 CB10 8396 4.595 12.799 15.425 -0.0681 -0.1156 -0.0639 - 1124CDL2 H10D 8397 4.561 12.878 15.493 1.1684 -0.5423 1.0608 - 1124CDL2 CB11 8398 4.504 12.682 15.402 -0.0856 0.0480 -0.8650 - 1124CDL2 H11D 8399 4.559 12.586 15.405 0.0555 0.1593 0.1262 - 1124CDL2 H11E 8400 4.434 12.675 15.488 -2.2826 -1.1562 -2.7441 - 1124CDL2 CB12 8401 4.417 12.676 15.276 -0.6177 0.0851 -0.4958 - 1124CDL2 H12D 8402 4.501 12.666 15.203 -1.1446 -2.2941 -0.7748 - 1124CDL2 H12E 8403 4.365 12.772 15.252 -0.0454 -0.3224 -3.3692 - 1124CDL2 CB13 8404 4.328 12.552 15.268 0.0241 -0.4658 0.8678 - 1124CDL2 H13D 8405 4.388 12.460 15.288 -0.0316 -0.1547 2.4425 - 1124CDL2 H13E 8406 4.292 12.552 15.163 0.4683 -1.8597 0.6938 - 1124CDL2 CB14 8407 4.206 12.557 15.360 -0.4272 0.3082 0.2145 - 1124CDL2 H14D 8408 4.193 12.666 15.375 -0.8048 -0.0463 2.4768 - 1124CDL2 H14E 8409 4.224 12.513 15.460 0.3247 -0.2821 -0.1780 - 1124CDL2 CB15 8410 4.072 12.507 15.304 -0.2377 -0.0419 0.0753 - 1124CDL2 H15D 8411 3.983 12.566 15.333 1.4458 2.0015 1.1946 - 1124CDL2 H15E 8412 4.075 12.507 15.193 -1.1243 -0.5857 0.0492 - 1124CDL2 CB16 8413 4.029 12.373 15.363 -0.4233 -0.2862 -0.6340 - 1124CDL2 H16D 8414 4.109 12.301 15.336 0.6959 1.2979 -1.5488 - 1124CDL2 H16E 8415 3.933 12.346 15.313 -0.4391 -0.3974 -0.5488 - 1124CDL2 CB17 8416 4.002 12.379 15.513 -0.5697 0.0292 -0.6677 - 1124CDL2 H17D 8417 4.093 12.414 15.568 -0.9104 2.3192 -1.5624 - 1124CDL2 H17E 8418 3.929 12.461 15.526 -1.1775 -0.6966 0.4993 - 1124CDL2 CB18 8419 3.947 12.253 15.580 -0.0987 -0.2905 -0.8729 - 1124CDL2 H18D 8420 3.850 12.229 15.532 0.0065 -0.6998 -0.8763 - 1124CDL2 H18E 8421 3.924 12.280 15.685 -1.8560 -0.8137 -1.1157 - 1124CDL2 H18F 8422 4.013 12.164 15.581 -0.6038 -0.6609 -0.0371 - 1124CDL2 CC3 8423 5.360 13.562 14.568 0.3197 0.0550 0.2223 - 1124CDL2 H3R 8424 5.375 13.454 14.587 2.6387 0.3237 -0.0655 - 1124CDL2 H3S 8425 5.294 13.600 14.649 -0.5700 1.8318 -1.3342 - 1124CDL2 CC4 8426 5.496 13.627 14.594 0.4273 -0.0187 -0.2219 - 1124CDL2 H4R 8427 5.566 13.574 14.526 -0.9908 -0.7803 -1.0860 - 1124CDL2 H4S 8428 5.480 13.731 14.560 -1.6277 -0.7147 -1.4742 - 1124CDL2 CC5 8429 5.553 13.621 14.736 0.7036 0.3276 -0.3186 - 1124CDL2 H5R 8430 5.506 13.693 14.807 -0.2345 0.9793 -1.6046 - 1124CDL2 H5S 8431 5.663 13.639 14.729 0.7754 0.5333 1.3708 - 1124CDL2 CC6 8432 5.547 13.483 14.803 0.1273 0.4240 -0.1592 - 1124CDL2 H6R 8433 5.577 13.407 14.728 -1.4997 0.6894 -1.0671 - 1124CDL2 H6S 8434 5.449 13.459 14.848 1.2658 -0.6251 1.7679 - 1124CDL2 CC7 8435 5.643 13.476 14.922 -0.1710 -0.2200 0.0481 - 1124CDL2 H7R 8436 5.741 13.511 14.884 -1.5585 0.1319 -3.1971 - 1124CDL2 H7S 8437 5.610 13.548 15.000 0.3077 -0.0512 0.0904 - 1124CDL2 CC8 8438 5.637 13.339 14.990 -0.2079 -0.0842 0.3198 - 1124CDL2 H8R 8439 5.657 13.255 14.920 -1.0591 0.8904 -1.0833 - 1124CDL2 H8S 8440 5.533 13.340 15.029 -0.8233 0.6051 -1.3523 - 1124CDL2 CC9 8441 5.735 13.331 15.104 -0.4437 0.0369 0.5304 - 1124CDL2 H9R 8442 5.737 13.426 15.161 -0.0511 0.8251 -0.8108 - 1124CDL2 CC10 8443 5.825 13.240 15.142 0.1473 0.2243 -0.4425 - 1124CDL2 H10R 8444 5.868 13.260 15.241 -0.7149 0.3101 -0.0880 - 1124CDL2 CC11 8445 5.838 13.109 15.069 0.3056 0.2650 -0.4794 - 1124CDL2 H11R 8446 5.946 13.132 15.053 0.6365 -2.1236 -1.7413 - 1124CDL2 H11S 8447 5.782 13.113 14.974 -1.9826 0.5043 0.8669 - 1124CDL2 CC12 8448 5.813 12.981 15.150 -0.0661 0.3622 -0.4371 - 1124CDL2 H12R 8449 5.909 12.956 15.200 0.9546 0.0324 -2.5673 - 1124CDL2 H12S 8450 5.783 12.892 15.091 -2.7851 -3.3115 6.4934 - 1124CDL2 CC13 8451 5.697 12.980 15.250 -0.4274 -1.1653 -0.8723 - 1124CDL2 H13R 8452 5.725 13.048 15.334 2.7313 -2.4063 -0.8848 - 1124CDL2 H13S 8453 5.594 12.995 15.213 0.0649 6.0341 0.3569 - 1124CDL2 CC14 8454 5.689 12.860 15.345 1.2799 -0.3465 0.3462 - 1124CDL2 H14R 8455 5.778 12.814 15.391 1.3249 0.0298 0.6329 - 1124CDL2 H14S 8456 5.614 12.877 15.425 -0.1770 -3.4891 -0.3373 - 1124CDL2 CC15 8457 5.636 12.739 15.267 -0.1184 0.4822 -0.0173 - 1124CDL2 H15R 8458 5.722 12.697 15.211 -1.8308 -2.1585 -0.6316 - 1124CDL2 H15S 8459 5.549 12.759 15.200 -0.2377 0.6205 0.1813 - 1124CDL2 CC16 8460 5.568 12.654 15.375 0.2101 0.0220 -0.1663 - 1124CDL2 H16R 8461 5.639 12.650 15.460 -3.6463 -2.3593 2.9863 - 1124CDL2 H16S 8462 5.478 12.703 15.417 0.1250 -3.2987 3.5282 - 1124CDL2 CC17 8463 5.533 12.511 15.335 -0.0826 -0.0538 0.3479 - 1124CDL2 H17R 8464 5.470 12.522 15.244 -2.0729 -6.5518 0.9048 - 1124CDL2 H17S 8465 5.620 12.450 15.304 -0.9783 0.2270 -2.7302 - 1124CDL2 CC18 8466 5.454 12.428 15.436 0.1760 0.5946 1.0626 - 1124CDL2 H18R 8467 5.370 12.494 15.467 2.7351 2.4100 4.2083 - 1124CDL2 H18S 8468 5.515 12.394 15.523 -1.2063 -1.4083 1.2698 - 1124CDL2 H18T 8469 5.421 12.336 15.383 1.0949 1.0541 -0.3041 - 1124CDL2 CD3 8470 5.396 13.167 14.474 -0.3511 0.3196 -1.1923 - 1124CDL2 H3X 8471 5.500 13.143 14.505 -0.5613 3.4923 1.9981 - 1124CDL2 H3Y 8472 5.406 13.264 14.422 -3.4299 0.5897 -1.2956 - 1124CDL2 CD4 8473 5.325 13.186 14.608 -0.0392 -0.7087 -0.8670 - 1124CDL2 H4X 8474 5.405 13.240 14.663 1.3658 -1.6331 -2.0049 - 1124CDL2 H4Y 8475 5.232 13.246 14.609 -1.0540 -2.3062 -0.1670 - 1124CDL2 CD5 8476 5.307 13.054 14.684 -0.1648 0.0258 0.3895 - 1124CDL2 H5X 8477 5.209 13.011 14.655 -0.5046 -1.6015 4.0060 - 1124CDL2 H5Y 8478 5.391 12.989 14.651 2.1872 3.6618 -0.8362 - 1124CDL2 CD6 8479 5.290 13.060 14.836 -0.1101 -0.4398 0.4175 - 1124CDL2 H6X 8480 5.391 13.086 14.874 -0.5300 -0.0743 1.2862 - 1124CDL2 H6Y 8481 5.276 12.954 14.868 -0.3465 -0.4422 0.2947 - 1124CDL2 CD7 8482 5.186 13.160 14.886 -0.4255 -0.6470 0.1628 - 1124CDL2 H7X 8483 5.224 13.260 14.858 -3.8133 0.4091 -0.7415 - 1124CDL2 H7Y 8484 5.091 13.154 14.829 -0.0368 1.0178 -0.6620 - 1124CDL2 CD8 8485 5.153 13.159 15.036 -0.4768 0.0573 0.1634 - 1124CDL2 H8X 8486 5.116 13.056 15.053 5.4906 -1.7100 2.7338 - 1124CDL2 H8Y 8487 5.070 13.230 15.057 1.7776 2.6620 0.2257 - 1124CDL2 CD9 8488 5.269 13.196 15.123 0.2553 -0.1687 -0.7222 - 1124CDL2 H9X 8489 5.313 13.297 15.109 1.4196 -0.5870 -0.0992 - 1124CDL2 CD10 8490 5.328 13.118 15.215 -0.3460 0.1569 -0.0576 - 1124CDL2 H10X 8491 5.423 13.153 15.257 1.1235 -0.3205 -2.9106 - 1124CDL2 CD11 8492 5.279 12.982 15.256 0.1063 -0.0115 -0.0376 - 1124CDL2 H11X 8493 5.363 12.910 15.266 0.8090 1.0859 1.9280 - 1124CDL2 H11Y 8494 5.219 12.938 15.174 -0.7750 2.1937 -0.6058 - 1124CDL2 CD12 8495 5.201 12.979 15.387 0.3740 -0.3293 0.1077 - 1124CDL2 H12X 8496 5.128 13.062 15.384 0.0752 -0.5866 0.2008 - 1124CDL2 H12Y 8497 5.271 12.998 15.472 -1.4790 -0.6980 1.7080 - 1124CDL2 CD13 8498 5.141 12.843 15.423 -0.5746 -0.2260 -1.1020 - 1124CDL2 H13X 8499 5.207 12.761 15.389 -1.1714 -2.0443 2.1257 - 1124CDL2 H13Y 8500 5.040 12.818 15.383 -1.1619 -0.2683 0.3842 - 1124CDL2 CD14 8501 5.121 12.828 15.574 -0.1284 -0.5551 -1.0796 - 1124CDL2 H14X 8502 5.131 12.726 15.617 -0.9022 0.5776 1.8587 - 1124CDL2 H14Y 8503 5.210 12.883 15.611 0.0906 -2.4114 1.1631 - 1124CDL2 CD15 8504 4.993 12.893 15.626 0.4767 -0.0826 -0.1461 - 1124CDL2 H15X 8505 4.995 12.998 15.590 2.5676 0.0157 0.2860 - 1124CDL2 H15Y 8506 4.905 12.840 15.583 -0.0271 0.0381 0.7551 - 1124CDL2 CD16 8507 4.977 12.890 15.778 0.4198 0.3390 -0.1378 - 1124CDL2 H16X 8508 4.880 12.938 15.802 0.7982 0.5673 0.9377 - 1124CDL2 H16Y 8509 4.972 12.784 15.811 -1.6397 0.1768 -1.0013 - 1124CDL2 CD17 8510 5.089 12.970 15.846 0.2736 0.0551 0.4258 - 1124CDL2 H17X 8511 5.185 12.925 15.815 -0.9779 -1.1536 -1.8012 - 1124CDL2 H17Y 8512 5.085 13.077 15.816 1.3668 -0.1080 -0.2885 - 1124CDL2 CD18 8513 5.073 12.960 15.998 -1.0188 -0.6702 0.2436 - 1124CDL2 H18X 8514 5.152 13.018 16.050 -0.3394 -1.4082 0.0366 - 1124CDL2 H18Y 8515 4.975 12.998 16.036 -1.5132 -0.9197 -0.7683 - 1124CDL2 H18Z 8516 5.078 12.854 16.030 0.7449 -0.9627 -1.0074 - 1125CDL2 C3 8517 10.146 6.260 14.301 -0.0084 0.0426 0.4423 - 1125CDL2 HG31 8518 10.166 6.237 14.194 -0.2980 0.5839 0.2729 - 1125CDL2 HG32 8519 10.209 6.189 14.360 0.9852 1.2891 0.8819 - 1125CDL2 P3 8520 9.935 6.189 14.462 0.0767 -0.0585 0.1468 - 1125CDL2 OP33 8521 9.843 6.294 14.510 -0.5099 -0.6809 0.3844 - 1125CDL2 OP34 8522 9.865 6.066 14.416 0.0169 0.0392 -0.0340 - 1125CDL2 OP31 8523 10.007 6.240 14.328 -0.0623 -0.0905 0.0603 - 1125CDL2 OP32 8524 10.051 6.153 14.565 0.3167 0.3152 -0.0017 - 1125CDL2 C31 8525 10.066 6.015 14.599 0.1252 0.2487 -0.1737 - 1125CDL2 H31J 8526 10.109 5.965 14.509 -2.7180 -0.6304 -1.0570 - 1125CDL2 H31K 8527 9.966 5.973 14.622 0.5124 -0.1073 0.8844 - 1125CDL2 C2 8528 10.184 6.403 14.342 -0.1306 0.3529 -0.5343 - 1125CDL2 HG22 8529 10.113 6.477 14.299 0.7049 1.5905 0.2019 - 1125CDL2 OG12 8530 10.314 6.432 14.292 -0.1158 0.3461 -0.5203 - 1125CDL2 HO12 8531 10.363 6.350 14.297 -0.6991 0.0134 -0.3113 - 1125CDL2 C1 8532 10.184 6.433 14.493 0.0651 0.1204 -0.4910 - 1125CDL2 HG11 8533 10.268 6.376 14.538 -0.6373 -0.1290 0.5004 - 1125CDL2 HG12 8534 10.094 6.387 14.539 -0.0009 0.0261 -0.7149 - 1125CDL2 P1 8535 10.319 6.650 14.579 0.1208 0.3200 -0.0365 - 1125CDL2 OP13 8536 10.285 6.790 14.616 0.0733 0.2114 0.3283 - 1125CDL2 OP14 8537 10.437 6.635 14.491 -0.0758 0.1347 -0.2752 - 1125CDL2 OP11 8538 10.191 6.572 14.523 0.3832 0.0487 -0.2466 - 1125CDL2 OP12 8539 10.360 6.561 14.705 -0.3871 -0.3648 -0.3589 - 1125CDL2 C11 8540 10.332 6.598 14.841 0.2594 -0.6012 -0.1583 - 1125CDL2 H11J 8541 10.267 6.687 14.845 0.5432 -0.4119 0.2537 - 1125CDL2 H11K 8542 10.285 6.513 14.896 -2.6582 0.3615 -1.1932 - 1125CDL2 C12 8543 10.457 6.640 14.920 0.1109 -0.0411 -0.2250 - 1125CDL2 H12J 8544 10.484 6.551 14.981 3.8566 1.2260 0.0267 - 1125CDL2 O12 8545 10.426 6.756 14.999 0.0374 -0.1291 -0.1188 - 1125CDL2 CA1 8546 10.357 6.721 15.107 0.1608 0.1372 0.0485 - 1125CDL2 OA1 8547 10.319 6.609 15.138 -0.6655 0.2658 -0.5318 - 1125CDL2 CA2 8548 10.335 6.852 15.182 0.0023 -0.1503 0.5046 - 1125CDL2 H2A 8549 10.434 6.895 15.209 0.2208 0.5468 -1.3903 - 1125CDL2 H2B 8550 10.282 6.924 15.117 0.7355 -0.3237 -0.2889 - 1125CDL2 C13 8551 10.579 6.679 14.835 0.4503 -0.4912 0.0546 - 1125CDL2 H13J 8552 10.606 6.591 14.774 0.6545 -1.1213 1.0629 - 1125CDL2 H13K 8553 10.547 6.754 14.759 -0.1483 -0.2704 0.5230 - 1125CDL2 O13 8554 10.693 6.715 14.914 -0.0939 -0.2244 0.7247 - 1125CDL2 CB1 8555 10.735 6.840 14.896 -0.1332 -0.3352 -0.1291 - 1125CDL2 OB1 8556 10.686 6.915 14.814 -0.5657 -0.3426 0.1307 - 1125CDL2 CB2 8557 10.852 6.872 14.988 -0.3364 -0.0951 0.0483 - 1125CDL2 H2D 8558 10.853 6.983 14.987 0.3704 -0.1024 -0.0275 - 1125CDL2 H2E 8559 10.940 6.838 14.931 1.8496 2.6073 1.7709 - 1125CDL2 C32 8560 10.165 5.997 14.716 -0.1169 0.4399 0.0600 - 1125CDL2 H32J 8561 10.269 6.002 14.679 0.2673 -1.4086 0.8805 - 1125CDL2 O32 8562 10.160 6.098 14.817 0.1463 0.1085 0.4033 - 1125CDL2 CC1 8563 10.046 6.148 14.863 -0.1986 -0.6107 0.3332 - 1125CDL2 OC1 8564 9.936 6.100 14.842 -0.2260 -0.4100 0.0447 - 1125CDL2 CC2 8565 10.072 6.289 14.913 0.1286 -0.5482 -0.0185 - 1125CDL2 H2R 8566 9.971 6.325 14.946 0.0037 -0.3286 -0.6365 - 1125CDL2 H2S 8567 10.094 6.362 14.833 0.9887 0.1419 0.8389 - 1125CDL2 C33 8568 10.139 5.857 14.776 0.2269 0.1611 -0.4202 - 1125CDL2 H33J 8569 10.120 5.786 14.693 3.2839 -1.6506 0.4210 - 1125CDL2 H33K 8570 10.041 5.858 14.828 0.6239 -1.3200 0.3425 - 1125CDL2 O33 8571 10.235 5.825 14.877 -0.4165 0.3005 0.2271 - 1125CDL2 CD1 8572 10.332 5.741 14.841 -0.2322 0.5305 0.1945 - 1125CDL2 OD1 8573 10.379 5.737 14.728 -0.2479 -0.3876 0.2133 - 1125CDL2 CD2 8574 10.381 5.657 14.958 -0.3109 0.4584 0.1721 - 1125CDL2 H2X 8575 10.487 5.638 14.933 -0.3332 1.3986 -0.6618 - 1125CDL2 H2Y 8576 10.329 5.559 14.960 2.6509 -1.0297 3.9280 - 1125CDL2 CA3 8577 10.256 6.828 15.311 -0.8357 -0.3111 -0.0357 - 1125CDL2 H3A 8578 10.166 6.765 15.293 -0.9536 0.3591 -1.7977 - 1125CDL2 H3B 8579 10.239 6.926 15.360 -2.3739 0.0421 -1.2834 - 1125CDL2 CA4 8580 10.338 6.750 15.414 -0.4480 -0.0383 -0.1305 - 1125CDL2 H4A 8581 10.395 6.663 15.374 1.2123 0.4732 1.1312 - 1125CDL2 H4B 8582 10.416 6.821 15.449 -0.1252 -0.4778 0.0590 - 1125CDL2 CA5 8583 10.260 6.712 15.541 -0.1392 0.0090 0.0830 - 1125CDL2 H5A 8584 10.206 6.806 15.567 -0.5050 0.0015 -0.6460 - 1125CDL2 H5B 8585 10.181 6.635 15.530 0.3473 -0.2586 -1.5621 - 1125CDL2 CA6 8586 10.355 6.670 15.653 -0.1322 0.2321 0.1664 - 1125CDL2 H6A 8587 10.437 6.746 15.654 1.1906 -1.1936 0.3322 - 1125CDL2 H6B 8588 10.391 6.567 15.634 2.4064 0.9524 0.9294 - 1125CDL2 CA7 8589 10.288 6.679 15.790 -0.0596 -0.3136 0.2380 - 1125CDL2 H7A 8590 10.255 6.580 15.828 -1.5907 0.0644 -0.0786 - 1125CDL2 H7B 8591 10.201 6.744 15.767 -0.3213 0.2160 2.7256 - 1125CDL2 CA8 8592 10.371 6.737 15.904 -0.0539 -0.0286 0.0863 - 1125CDL2 H8A 8593 10.418 6.827 15.858 -1.8491 1.3949 1.0318 - 1125CDL2 H8B 8594 10.456 6.666 15.911 -0.8571 -0.9300 0.6732 - 1125CDL2 CA9 8595 10.291 6.777 16.025 0.0833 0.3570 0.0609 - 1125CDL2 H9A 8596 10.232 6.868 16.006 -1.7857 -0.7975 0.3350 - 1125CDL2 CA10 8597 10.297 6.717 16.144 -0.4575 -0.0769 -0.1334 - 1125CDL2 H10A 8598 10.229 6.756 16.222 -2.4098 -0.9833 -1.3686 - 1125CDL2 CA11 8599 10.376 6.594 16.180 0.5025 0.8227 0.8612 - 1125CDL2 H11A 8600 10.471 6.625 16.228 2.5942 0.0480 -2.7606 - 1125CDL2 H11B 8601 10.401 6.539 16.087 0.0281 0.0767 1.1797 - 1125CDL2 CA12 8602 10.292 6.517 16.282 0.6036 0.3469 0.5857 - 1125CDL2 H12A 8603 10.213 6.470 16.219 0.2798 0.0699 1.2190 - 1125CDL2 H12B 8604 10.242 6.575 16.362 -0.9464 1.5421 -1.2388 - 1125CDL2 CA13 8605 10.371 6.417 16.367 0.2922 -0.4323 -0.0456 - 1125CDL2 H13A 8606 10.452 6.471 16.420 -0.0794 -0.0210 0.0962 - 1125CDL2 H13B 8607 10.419 6.348 16.294 0.7713 0.3687 -0.4871 - 1125CDL2 CA14 8608 10.296 6.326 16.465 -0.5984 0.8453 0.4751 - 1125CDL2 H14A 8609 10.229 6.392 16.524 -1.9813 0.2969 -0.4775 - 1125CDL2 H14B 8610 10.232 6.259 16.403 -0.6307 0.5198 0.8622 - 1125CDL2 CA15 8611 10.397 6.247 16.549 -0.3760 0.3108 -0.2951 - 1125CDL2 H15A 8612 10.434 6.151 16.508 -0.4842 -0.2178 0.8163 - 1125CDL2 H15B 8613 10.482 6.316 16.565 -2.1257 2.2914 0.5287 - 1125CDL2 CA16 8614 10.350 6.198 16.686 -0.3747 -0.0574 -0.4341 - 1125CDL2 H16A 8615 10.304 6.279 16.747 -0.0109 -0.0513 -0.1485 - 1125CDL2 H16B 8616 10.270 6.121 16.683 0.5613 -0.9309 -2.3511 - 1125CDL2 CA17 8617 10.461 6.148 16.778 -0.2739 0.2835 -0.3594 - 1125CDL2 H17A 8618 10.537 6.099 16.714 0.5863 1.3340 -0.1418 - 1125CDL2 H17B 8619 10.508 6.233 16.832 -0.8509 -0.7426 1.7883 - 1125CDL2 CA18 8620 10.412 6.038 16.873 -0.1874 0.6067 0.0559 - 1125CDL2 H18A 8621 10.357 5.954 16.825 -0.1446 0.1667 0.7681 - 1125CDL2 H18B 8622 10.506 5.997 16.916 1.0766 1.7729 -1.5814 - 1125CDL2 H18C 8623 10.350 6.069 16.960 -0.4600 -1.5191 0.6354 - 1125CDL2 CB3 8624 10.852 6.817 15.131 0.1309 -0.0214 0.0855 - 1125CDL2 H3D 8625 10.755 6.837 15.181 1.1473 -0.0045 2.0453 - 1125CDL2 H3E 8626 10.873 6.708 15.129 -0.1151 -0.0993 1.5487 - 1125CDL2 CB4 8627 10.964 6.879 15.215 0.8644 -1.2722 0.0271 - 1125CDL2 H4D 8628 11.063 6.885 15.165 1.3678 -0.1888 1.1548 - 1125CDL2 H4E 8629 10.935 6.984 15.238 0.3719 -1.0308 -1.6712 - 1125CDL2 CB5 8630 10.986 6.817 15.353 0.0297 -0.0976 0.7041 - 1125CDL2 H5D 8631 11.043 6.724 15.334 -0.4392 -0.9340 3.3468 - 1125CDL2 H5E 8632 10.887 6.778 15.383 -0.6929 0.9637 -0.2684 - 1125CDL2 CB6 8633 11.048 6.913 15.455 -0.0090 0.3283 0.3120 - 1125CDL2 H6D 8634 11.132 6.974 15.415 0.6623 -0.8304 -0.0596 - 1125CDL2 H6E 8635 10.967 6.979 15.491 -1.9458 -1.9171 0.0738 - 1125CDL2 CB7 8636 11.109 6.844 15.577 -0.2796 -0.4847 -0.0095 - 1125CDL2 H7D 8637 11.032 6.779 15.623 0.2132 0.9964 2.8941 - 1125CDL2 H7E 8638 11.193 6.783 15.535 0.8384 1.0997 -0.1103 - 1125CDL2 CB8 8639 11.172 6.940 15.678 -0.2539 -0.4201 -0.0945 - 1125CDL2 H8D 8640 11.091 7.010 15.708 1.2236 1.6783 -1.0095 - 1125CDL2 H8E 8641 11.237 7.014 15.627 -1.8993 -0.0302 -1.6444 - 1125CDL2 CB9 8642 11.235 6.886 15.803 -0.8747 -0.5810 0.1578 - 1125CDL2 H9D 8643 11.261 6.960 15.880 0.6548 -0.3781 -0.5397 - 1125CDL2 CB10 8644 11.257 6.758 15.837 0.3136 -0.4853 -0.2281 - 1125CDL2 H10D 8645 11.234 6.695 15.750 1.1888 1.8887 -2.2107 - 1125CDL2 CB11 8646 11.313 6.704 15.965 0.4371 -0.8480 -0.4327 - 1125CDL2 H11D 8647 11.423 6.697 15.958 0.3881 -1.0946 -0.9533 - 1125CDL2 H11E 8648 11.298 6.775 16.050 1.1758 0.0361 -1.0463 - 1125CDL2 CB12 8649 11.255 6.568 16.006 0.2375 -0.5641 0.2178 - 1125CDL2 H12D 8650 11.152 6.585 16.043 0.4732 -0.7369 0.9594 - 1125CDL2 H12E 8651 11.253 6.513 15.909 -1.8340 -0.5162 0.2303 - 1125CDL2 CB13 8652 11.336 6.504 16.118 0.7256 -0.3437 0.0040 - 1125CDL2 H13D 8653 11.437 6.481 16.076 -0.1985 -1.5135 -1.6243 - 1125CDL2 H13E 8654 11.345 6.575 16.202 1.0082 -0.1172 -0.2248 - 1125CDL2 CB14 8655 11.274 6.369 16.154 0.4489 -0.2111 0.0239 - 1125CDL2 H14D 8656 11.297 6.300 16.070 -2.2049 0.7113 -1.4319 - 1125CDL2 H14E 8657 11.164 6.378 16.159 0.4314 0.0057 -0.7668 - 1125CDL2 CB15 8658 11.331 6.320 16.288 0.2534 -0.3452 0.0688 - 1125CDL2 H15D 8659 11.294 6.397 16.360 -0.5969 -0.8374 0.1536 - 1125CDL2 H15E 8660 11.440 6.308 16.304 -0.0571 0.1322 2.5597 - 1125CDL2 CB16 8661 11.265 6.184 16.309 -0.1720 -0.1405 0.0487 - 1125CDL2 H16D 8662 11.156 6.206 16.304 -0.3673 -1.3717 -1.3260 - 1125CDL2 H16E 8663 11.291 6.110 16.230 -2.5599 -0.0113 -0.8695 - 1125CDL2 CB17 8664 11.291 6.128 16.449 0.0736 -0.3697 -0.0970 - 1125CDL2 H17D 8665 11.219 6.047 16.472 1.1805 -0.5002 2.9783 - 1125CDL2 H17E 8666 11.277 6.209 16.524 1.3795 -0.4144 0.2119 - 1125CDL2 CB18 8667 11.429 6.062 16.451 0.2827 0.0599 -0.1609 - 1125CDL2 H18D 8668 11.512 6.125 16.411 -1.2131 2.4875 0.5476 - 1125CDL2 H18E 8669 11.425 5.975 16.382 -1.0560 -1.0147 1.2689 - 1125CDL2 H18F 8670 11.458 6.029 16.553 -0.0039 -1.1863 -0.4906 - 1125CDL2 CC3 8671 10.170 6.298 15.031 -0.7464 -0.3577 0.7000 - 1125CDL2 H3R 8672 10.268 6.275 14.984 -1.2221 -1.4715 0.2216 - 1125CDL2 H3S 8673 10.174 6.406 15.055 -3.0113 -0.0684 -0.1043 - 1125CDL2 CC4 8674 10.160 6.209 15.155 0.0639 -0.4400 0.7009 - 1125CDL2 H4R 8675 10.058 6.189 15.193 1.5537 -0.8034 4.5194 - 1125CDL2 H4S 8676 10.193 6.105 15.130 -1.2187 -0.8613 0.7818 - 1125CDL2 CC5 8677 10.252 6.269 15.261 -0.0714 0.0559 0.5470 - 1125CDL2 H5R 8678 10.197 6.349 15.315 -1.5885 0.1179 -1.0834 - 1125CDL2 H5S 8679 10.342 6.326 15.232 0.1224 -0.6277 -0.2049 - 1125CDL2 CC6 8680 10.297 6.158 15.355 0.3132 0.1346 0.4550 - 1125CDL2 H6R 8681 10.372 6.094 15.303 -2.2535 -2.2789 -0.3053 - 1125CDL2 H6S 8682 10.210 6.094 15.381 0.3627 -0.9996 -2.1320 - 1125CDL2 CC7 8683 10.368 6.218 15.477 0.3380 0.5320 0.2429 - 1125CDL2 H7R 8684 10.305 6.298 15.521 -0.3092 0.9940 -1.4820 - 1125CDL2 H7S 8685 10.447 6.282 15.431 1.1973 0.4855 1.6550 - 1125CDL2 CC8 8686 10.421 6.126 15.587 0.4221 -0.2437 -0.4403 - 1125CDL2 H8R 8687 10.339 6.070 15.637 1.2156 -0.1310 0.9678 - 1125CDL2 H8S 8688 10.485 6.049 15.539 0.6105 0.7424 -1.7760 - 1125CDL2 CC9 8689 10.504 6.209 15.680 -0.0514 -0.2464 -0.0252 - 1125CDL2 H9R 8690 10.589 6.257 15.629 0.0438 -0.9123 -0.4912 - 1125CDL2 CC10 8691 10.493 6.216 15.814 -0.0240 0.1403 -0.0419 - 1125CDL2 H10R 8692 10.563 6.282 15.867 -0.5368 -0.1945 1.0365 - 1125CDL2 CC11 8693 10.383 6.159 15.899 0.4432 0.1413 0.5624 - 1125CDL2 H11R 8694 10.293 6.123 15.846 0.5272 0.2068 0.3641 - 1125CDL2 H11S 8695 10.346 6.243 15.962 -1.2320 -0.8452 0.8968 - 1125CDL2 CC12 8696 10.418 6.053 16.003 0.0756 -0.1925 0.3459 - 1125CDL2 H12R 8697 10.508 6.096 16.052 -1.0040 1.5013 0.8822 - 1125CDL2 H12S 8698 10.445 5.959 15.951 -0.5268 0.1179 -0.5188 - 1125CDL2 CC13 8699 10.315 6.027 16.113 0.0353 -0.5783 0.2170 - 1125CDL2 H13R 8700 10.298 6.117 16.176 4.0137 -0.9152 1.8197 - 1125CDL2 H13S 8701 10.220 5.996 16.066 -0.7351 1.8006 0.2254 - 1125CDL2 CC14 8702 10.358 5.912 16.205 -0.0873 -0.3187 0.6019 - 1125CDL2 H14R 8703 10.458 5.939 16.246 0.1792 -0.4771 0.0561 - 1125CDL2 H14S 8704 10.367 5.819 16.144 0.9896 -0.2248 0.6099 - 1125CDL2 CC15 8705 10.259 5.894 16.320 -0.4011 -0.5002 0.3083 - 1125CDL2 H15R 8706 10.236 5.989 16.374 -1.3773 -0.6172 0.1086 - 1125CDL2 H15S 8707 10.164 5.859 16.274 0.6450 -0.3301 -1.9494 - 1125CDL2 CC16 8708 10.302 5.794 16.427 -0.3875 -0.5952 0.2080 - 1125CDL2 H16R 8709 10.322 5.699 16.374 4.1221 1.4091 -1.7675 - 1125CDL2 H16S 8710 10.217 5.790 16.498 0.6999 -0.5636 1.5268 - 1125CDL2 CC17 8711 10.417 5.838 16.518 -0.6289 0.0465 0.1961 - 1125CDL2 H17R 8712 10.508 5.852 16.456 -1.4448 -0.7121 -1.1707 - 1125CDL2 H17S 8713 10.383 5.938 16.554 1.1326 0.1813 1.5284 - 1125CDL2 CC18 8714 10.429 5.745 16.639 -0.2613 0.0221 0.1482 - 1125CDL2 H18R 8715 10.506 5.786 16.708 -0.5095 -1.0516 1.0674 - 1125CDL2 H18S 8716 10.463 5.645 16.603 1.0366 0.3669 0.4251 - 1125CDL2 H18T 8717 10.329 5.728 16.684 0.0999 -0.8702 0.6323 - 1125CDL2 CD3 8718 10.380 5.729 15.093 -0.2295 0.5171 0.1437 - 1125CDL2 H3X 8719 10.466 5.686 15.149 2.2665 3.1605 -1.6110 - 1125CDL2 H3Y 8720 10.381 5.840 15.088 0.6582 0.6037 2.3961 - 1125CDL2 CD4 8721 10.259 5.692 15.178 -0.4997 0.2324 -0.3620 - 1125CDL2 H4X 8722 10.171 5.752 15.145 -1.0260 0.1454 0.8662 - 1125CDL2 H4Y 8723 10.226 5.586 15.174 2.2116 -0.5617 -1.3437 - 1125CDL2 CD5 8724 10.284 5.728 15.325 -0.2496 -0.2123 -0.2960 - 1125CDL2 H5X 8725 10.320 5.833 15.323 -1.9985 0.3907 -0.3098 - 1125CDL2 H5Y 8726 10.363 5.666 15.373 0.5042 1.3102 0.4023 - 1125CDL2 CD6 8727 10.154 5.726 15.406 -0.3915 0.7346 -0.4756 - 1125CDL2 H6X 8728 10.079 5.784 15.348 0.5341 0.6640 -1.7355 - 1125CDL2 H6Y 8729 10.122 5.622 15.430 1.4637 0.1922 -0.3370 - 1125CDL2 CD7 8730 10.180 5.800 15.538 0.5635 -0.3682 -0.0288 - 1125CDL2 H7X 8731 10.256 5.737 15.589 0.0739 0.1314 1.3083 - 1125CDL2 H7Y 8732 10.223 5.897 15.508 -0.7063 -0.6131 -2.6985 - 1125CDL2 CD8 8733 10.055 5.826 15.622 0.1776 -0.6690 -0.5064 - 1125CDL2 H8X 8734 9.975 5.850 15.549 -0.9090 -0.2858 0.8125 - 1125CDL2 H8Y 8735 10.029 5.733 15.676 -1.7702 0.8512 1.1938 - 1125CDL2 CD9 8736 10.078 5.931 15.727 -0.6760 -0.5015 -0.4800 - 1125CDL2 H9X 8737 10.159 5.905 15.796 2.5016 1.8674 -3.2576 - 1125CDL2 CD10 8738 10.036 6.059 15.725 0.2278 -0.1982 0.3568 - 1125CDL2 H10X 8739 10.072 6.110 15.815 0.5512 -0.7226 0.5323 - 1125CDL2 CD11 8740 9.958 6.126 15.615 0.3341 -0.0971 0.3536 - 1125CDL2 H11X 8741 9.980 6.064 15.526 -0.1186 -1.4179 1.1344 - 1125CDL2 H11Y 8742 9.852 6.128 15.648 0.2602 -3.8611 0.4456 - 1125CDL2 CD12 8743 9.988 6.273 15.585 0.3787 -0.3408 -0.7902 - 1125CDL2 H12X 8744 9.966 6.339 15.671 -1.3738 0.0595 -1.5536 - 1125CDL2 H12Y 8745 10.092 6.296 15.552 0.1254 -0.2246 -1.4848 - 1125CDL2 CD13 8746 9.906 6.325 15.467 -0.1004 -0.2929 -0.4368 - 1125CDL2 H13X 8747 9.936 6.267 15.378 1.0935 0.2235 -0.3677 - 1125CDL2 H13Y 8748 9.804 6.288 15.487 0.3884 -1.6598 -0.4305 - 1125CDL2 CD14 8749 9.910 6.476 15.443 -0.0014 -0.1921 0.1924 - 1125CDL2 H14X 8750 10.014 6.512 15.428 -1.3650 2.5615 -2.6541 - 1125CDL2 H14Y 8751 9.864 6.541 15.520 3.1045 1.1208 0.9541 - 1125CDL2 CD15 8752 9.829 6.528 15.324 -0.0844 -0.3370 0.1857 - 1125CDL2 H15X 8753 9.843 6.638 15.334 -0.5749 -0.2969 0.4120 - 1125CDL2 H15Y 8754 9.725 6.492 15.333 -0.9771 1.8495 -1.5665 - 1125CDL2 CD16 8755 9.881 6.487 15.186 0.1641 -0.0771 0.1876 - 1125CDL2 H16X 8756 9.976 6.543 15.174 1.6484 -2.8121 -1.0085 - 1125CDL2 H16Y 8757 9.902 6.378 15.182 0.1796 -0.0945 0.6724 - 1125CDL2 CD17 8758 9.794 6.532 15.068 -0.3977 0.1712 0.6977 - 1125CDL2 H17X 8759 9.845 6.509 14.973 0.3601 0.3551 1.0595 - 1125CDL2 H17Y 8760 9.701 6.474 15.086 -2.0346 2.0134 -1.8452 - 1125CDL2 CD18 8761 9.737 6.674 15.073 0.2617 0.4790 -0.3636 - 1125CDL2 H18X 8762 9.644 6.668 15.134 0.2948 -2.5170 -0.6185 - 1125CDL2 H18Y 8763 9.715 6.707 14.969 0.8414 3.2811 0.4011 - 1125CDL2 H18Z 8764 9.807 6.750 15.114 1.1595 -0.3624 -0.3178 - 1126CDL2 C3 8765 11.087 10.976 14.311 -0.5601 -0.7683 -0.2398 - 1126CDL2 HG31 8766 11.132 11.078 14.320 -0.3444 -0.8413 -0.4634 - 1126CDL2 HG32 8767 11.016 10.964 14.396 -0.3223 -2.6228 -0.3209 - 1126CDL2 P3 8768 11.186 10.731 14.343 0.0312 -0.2284 -0.0869 - 1126CDL2 OP33 8769 11.312 10.687 14.408 0.3194 0.5286 -0.1170 - 1126CDL2 OP34 8770 11.155 10.660 14.218 -0.7276 -0.2784 0.1299 - 1126CDL2 OP31 8771 11.197 10.886 14.303 0.0711 -0.0778 0.5161 - 1126CDL2 OP32 8772 11.064 10.729 14.447 -0.0902 -0.0008 -0.2182 - 1126CDL2 C31 8773 11.002 10.620 14.515 -0.0409 0.1582 0.0753 - 1126CDL2 H31J 8774 11.049 10.522 14.494 -0.9679 -0.8183 2.4838 - 1126CDL2 H31K 8775 10.895 10.614 14.483 0.6000 0.3360 -2.1093 - 1126CDL2 C2 8776 10.995 10.996 14.190 -0.3582 0.1116 -0.2391 - 1126CDL2 HG22 8777 10.931 10.905 14.191 -1.6537 0.9836 -2.0262 - 1126CDL2 OG12 8778 11.085 11.006 14.081 0.0105 -0.4321 0.0174 - 1126CDL2 HO12 8779 11.163 10.972 14.125 0.9332 -2.0363 -2.8014 - 1126CDL2 C1 8780 10.907 11.122 14.203 -0.1047 0.2535 0.0084 - 1126CDL2 HG11 8781 10.852 11.139 14.108 -0.5497 0.2251 0.2605 - 1126CDL2 HG12 8782 10.979 11.205 14.223 0.8331 -0.3218 -0.9488 - 1126CDL2 P1 8783 10.826 11.191 14.448 0.1445 0.0655 0.1797 - 1126CDL2 OP13 8784 10.950 11.272 14.444 0.1648 0.0153 -0.1267 - 1126CDL2 OP14 8785 10.705 11.274 14.469 0.1191 -0.0166 0.3811 - 1126CDL2 OP11 8786 10.813 11.112 14.310 -0.2600 0.6141 -0.0937 - 1126CDL2 OP12 8787 10.855 11.081 14.560 0.4086 -0.0092 0.0378 - 1126CDL2 C11 8788 10.762 11.054 14.666 0.3252 -0.5806 -0.1906 - 1126CDL2 H11J 8789 10.659 11.093 14.653 1.4020 1.7662 -1.8789 - 1126CDL2 H11K 8790 10.745 10.944 14.662 -1.2903 -0.3182 -0.5413 - 1126CDL2 C12 8791 10.822 11.091 14.802 0.1160 -0.1258 -0.2154 - 1126CDL2 H12J 8792 10.929 11.116 14.781 0.7322 -1.3642 1.4372 - 1126CDL2 O12 8793 10.809 10.973 14.880 0.6001 0.0112 0.0809 - 1126CDL2 CA1 8794 10.890 10.967 14.986 0.3604 -0.2091 0.2567 - 1126CDL2 OA1 8795 10.982 11.043 15.007 0.3564 -0.1041 -0.1264 - 1126CDL2 CA2 8796 10.834 10.859 15.077 0.0305 -0.6263 -0.4396 - 1126CDL2 H2A 8797 10.841 10.761 15.025 -0.5554 -0.8538 -0.0898 - 1126CDL2 H2B 8798 10.727 10.878 15.100 0.2929 -0.5726 0.7094 - 1126CDL2 C13 8799 10.754 11.206 14.879 0.0296 0.0270 -0.5507 - 1126CDL2 H13J 8800 10.814 11.226 14.971 0.9673 -0.2015 -1.1126 - 1126CDL2 H13K 8801 10.748 11.291 14.808 -0.6259 -0.1305 -0.6857 - 1126CDL2 O13 8802 10.623 11.165 14.918 -0.0020 0.5946 -0.0388 - 1126CDL2 CB1 8803 10.565 11.258 14.994 -0.7416 -0.1108 0.2673 - 1126CDL2 OB1 8804 10.621 11.365 15.016 -0.1176 -0.4657 0.3852 - 1126CDL2 CB2 8805 10.427 11.218 15.043 -0.6361 -0.1014 0.5838 - 1126CDL2 H2D 8806 10.438 11.180 15.147 -1.5129 0.1897 0.7800 - 1126CDL2 H2E 8807 10.379 11.140 14.980 0.7739 -1.8649 1.6884 - 1126CDL2 C32 8808 11.014 10.642 14.667 -0.4112 0.1038 0.1191 - 1126CDL2 H32J 8809 10.983 10.745 14.693 2.4828 0.7893 0.9090 - 1126CDL2 O32 8810 10.939 10.540 14.732 0.3533 -0.5839 -0.0869 - 1126CDL2 CC1 8811 10.812 10.578 14.746 0.5915 0.0117 0.4869 - 1126CDL2 OC1 8812 10.772 10.690 14.720 -0.3716 -0.5376 -0.4346 - 1126CDL2 CC2 8813 10.737 10.455 14.796 -0.0396 0.3026 0.2415 - 1126CDL2 H2R 8814 10.712 10.411 14.697 -1.8772 0.8057 0.4897 - 1126CDL2 H2S 8815 10.648 10.487 14.853 0.1441 -0.0033 0.6956 - 1126CDL2 C33 8816 11.157 10.634 14.725 -0.3373 -0.1139 -0.0862 - 1126CDL2 H33J 8817 11.188 10.528 14.711 0.3371 0.1556 -0.6334 - 1126CDL2 H33K 8818 11.221 10.696 14.659 0.6879 -0.3277 0.7157 - 1126CDL2 O33 8819 11.161 10.666 14.864 -0.1563 -0.3989 -0.0211 - 1126CDL2 CD1 8820 11.281 10.649 14.919 0.0229 -0.4891 -0.4483 - 1126CDL2 OD1 8821 11.377 10.615 14.851 0.3346 0.2876 -0.3933 - 1126CDL2 CD2 8822 11.262 10.660 15.069 0.5939 -0.1565 -0.3937 - 1126CDL2 H2X 8823 11.223 10.760 15.099 3.1770 0.8191 -0.2794 - 1126CDL2 H2Y 8824 11.178 10.593 15.099 -0.1666 0.3092 -1.4907 - 1126CDL2 CA3 8825 10.915 10.843 15.206 -0.3103 -0.3559 -0.1868 - 1126CDL2 H3A 8826 11.020 10.831 15.172 -0.0570 -0.0964 0.5189 - 1126CDL2 H3B 8827 10.887 10.751 15.261 -0.2770 -0.0972 0.2464 - 1126CDL2 CA4 8828 10.905 10.964 15.299 -0.2412 -0.3317 -0.2044 - 1126CDL2 H4A 8829 10.805 10.955 15.348 -0.3719 -0.3770 -0.4866 - 1126CDL2 H4B 8830 10.904 11.055 15.236 1.5353 -0.1261 0.0712 - 1126CDL2 CA5 8831 11.015 10.972 15.405 0.1658 -0.2486 -0.6359 - 1126CDL2 H5A 8832 11.010 11.074 15.447 -0.4709 -0.2863 -0.6084 - 1126CDL2 H5B 8833 11.115 10.953 15.360 0.3232 2.3111 -1.3736 - 1126CDL2 CA6 8834 10.993 10.875 15.522 -0.1212 0.1609 -0.3459 - 1126CDL2 H6A 8835 10.894 10.900 15.566 0.7861 0.3424 1.6078 - 1126CDL2 H6B 8836 10.979 10.779 15.467 0.1740 0.3244 -0.7155 - 1126CDL2 CA7 8837 11.106 10.885 15.624 -0.0148 0.3580 -0.4834 - 1126CDL2 H7A 8838 11.194 10.924 15.567 -0.7584 0.2197 -1.7262 - 1126CDL2 H7B 8839 11.121 10.782 15.664 -0.2162 0.1320 -0.9980 - 1126CDL2 CA8 8840 11.067 10.976 15.741 -0.4150 -0.0309 -0.3130 - 1126CDL2 H8A 8841 11.052 11.077 15.698 1.0662 0.0841 -0.5697 - 1126CDL2 H8B 8842 10.977 10.942 15.796 0.7188 -2.5010 0.0189 - 1126CDL2 CA9 8843 11.180 10.986 15.840 -0.4096 0.0695 -0.3414 - 1126CDL2 H9A 8844 11.267 11.041 15.801 1.0552 -2.7884 -1.1583 - 1126CDL2 CA10 8845 11.190 10.940 15.965 0.0662 -0.6990 -0.6595 - 1126CDL2 H10A 8846 11.282 10.963 16.019 -0.2441 -1.0525 0.0199 - 1126CDL2 CA11 8847 11.092 10.853 16.039 -0.1847 0.0468 -0.1022 - 1126CDL2 H11A 8848 10.993 10.835 15.991 -0.0332 1.3791 -0.9135 - 1126CDL2 H11B 8849 11.137 10.753 16.059 -1.0925 -0.3630 -0.1413 - 1126CDL2 CA12 8850 11.064 10.922 16.173 -0.4474 0.1484 -0.1860 - 1126CDL2 H12A 8851 11.158 10.953 16.223 -0.6240 -1.2574 1.0217 - 1126CDL2 H12B 8852 11.010 11.015 16.148 2.3208 2.0540 0.8773 - 1126CDL2 CA13 8853 10.996 10.830 16.274 -0.5364 0.4039 -0.0209 - 1126CDL2 H13A 8854 11.072 10.755 16.306 -0.4718 0.6896 0.4936 - 1126CDL2 H13B 8855 10.922 10.765 16.221 -1.5421 0.0283 1.8411 - 1126CDL2 CA14 8856 10.943 10.911 16.393 0.3532 0.7698 0.1183 - 1126CDL2 H14A 8857 11.028 10.972 16.431 0.8784 0.3234 -0.3129 - 1126CDL2 H14B 8858 10.871 10.987 16.357 1.0795 0.5066 -1.9636 - 1126CDL2 CA15 8859 10.893 10.823 16.507 -0.1838 0.2746 -0.4946 - 1126CDL2 H15A 8860 10.948 10.738 16.553 1.2097 2.4000 1.8013 - 1126CDL2 H15B 8861 10.807 10.765 16.467 -0.8805 -0.0783 1.5090 - 1126CDL2 CA16 8862 10.841 10.913 16.619 -0.4575 0.1569 -0.5270 - 1126CDL2 H16A 8863 10.772 10.987 16.573 -0.5748 1.8242 2.3364 - 1126CDL2 H16B 8864 10.921 10.973 16.668 -0.8525 0.5058 -0.3062 - 1126CDL2 CA17 8865 10.773 10.824 16.722 -0.1152 0.1306 -0.3334 - 1126CDL2 H17A 8866 10.683 10.776 16.678 0.0820 -1.9188 1.4793 - 1126CDL2 H17B 8867 10.836 10.737 16.751 2.6500 2.3250 0.2794 - 1126CDL2 CA18 8868 10.721 10.899 16.844 -0.2796 -0.0938 -0.2470 - 1126CDL2 H18A 8869 10.630 10.847 16.880 -1.1735 0.3684 -1.8716 - 1126CDL2 H18B 8870 10.795 10.906 16.926 0.3396 -0.6958 -0.7585 - 1126CDL2 H18C 8871 10.683 11.001 16.819 -0.2730 -0.3565 -1.3545 - 1126CDL2 CB3 8872 10.330 11.336 15.038 -0.2770 0.1712 -0.2247 - 1126CDL2 H3D 8873 10.384 11.422 15.082 0.2373 0.6611 -1.8278 - 1126CDL2 H3E 8874 10.300 11.364 14.935 -2.0074 1.6124 0.6699 - 1126CDL2 CB4 8875 10.207 11.317 15.127 -0.5974 0.2717 -0.6464 - 1126CDL2 H4D 8876 10.162 11.220 15.096 -0.6728 -0.9026 3.1313 - 1126CDL2 H4E 8877 10.231 11.322 15.235 2.6652 -1.6666 -1.2649 - 1126CDL2 CB5 8878 10.091 11.416 15.108 -0.6268 0.2951 -0.3387 - 1126CDL2 H5D 8879 10.063 11.415 15.001 0.2836 2.9044 -0.6100 - 1126CDL2 H5E 8880 10.126 11.519 15.130 1.9371 -0.5987 -0.2384 - 1126CDL2 CB6 8881 9.976 11.381 15.203 -0.3315 -0.0002 -0.0920 - 1126CDL2 H6D 8882 9.966 11.271 15.212 -0.5146 0.0463 0.3637 - 1126CDL2 H6E 8883 9.885 11.410 15.146 -1.0052 -3.0261 -0.5764 - 1126CDL2 CB7 8884 9.986 11.453 15.338 -0.2252 -0.5787 0.2165 - 1126CDL2 H7D 8885 9.989 11.564 15.330 1.6659 -0.6484 -0.3105 - 1126CDL2 H7E 8886 10.084 11.419 15.378 0.2877 2.2628 1.4480 - 1126CDL2 CB8 8887 9.884 11.415 15.445 -0.4190 -1.2186 -0.2212 - 1126CDL2 H8D 8888 9.923 11.478 15.527 -0.2067 -3.0090 1.0590 - 1126CDL2 H8E 8889 9.868 11.309 15.474 1.1769 -0.0375 5.0701 - 1126CDL2 CB9 8890 9.747 11.456 15.399 -0.1741 -0.0194 0.0866 - 1126CDL2 H9D 8891 9.729 11.409 15.302 -0.1795 2.8247 -1.3003 - 1126CDL2 CB10 8892 9.665 11.554 15.442 -0.5298 0.1491 -1.0085 - 1126CDL2 H10D 8893 9.569 11.578 15.393 -0.9508 0.5487 0.0041 - 1126CDL2 CB11 8894 9.681 11.631 15.570 -0.8715 -0.6745 -0.4655 - 1126CDL2 H11D 8895 9.785 11.642 15.607 -2.0844 4.2655 1.5463 - 1126CDL2 H11E 8896 9.644 11.734 15.552 -3.2356 -1.2539 0.9992 - 1126CDL2 CB12 8897 9.601 11.572 15.686 -0.4328 0.1449 0.2486 - 1126CDL2 H12D 8898 9.505 11.626 15.696 1.5518 2.9866 4.5634 - 1126CDL2 H12E 8899 9.585 11.465 15.662 -0.5068 0.4375 -1.0296 - 1126CDL2 CB13 8900 9.675 11.586 15.820 -0.5502 0.2043 0.3066 - 1126CDL2 H13D 8901 9.694 11.693 15.843 -1.8159 0.5532 -0.2393 - 1126CDL2 H13E 8902 9.771 11.535 15.795 -2.1058 -1.7405 -1.8290 - 1126CDL2 CB14 8903 9.601 11.513 15.932 0.4173 -0.3182 0.5978 - 1126CDL2 H14D 8904 9.653 11.542 16.025 -0.5660 0.2430 0.9715 - 1126CDL2 H14E 8905 9.608 11.402 15.936 -0.0919 -0.3052 1.9415 - 1126CDL2 CB15 8906 9.455 11.555 15.948 0.3224 -0.1959 -0.5522 - 1126CDL2 H15D 8907 9.394 11.518 15.862 -2.0292 5.2307 -1.2547 - 1126CDL2 H15E 8908 9.442 11.665 15.956 2.9181 0.2689 -2.6322 - 1126CDL2 CB16 8909 9.403 11.496 16.079 -0.8014 0.0438 -0.8713 - 1126CDL2 H16D 8910 9.454 11.562 16.152 1.2765 -3.3493 0.7569 - 1126CDL2 H16E 8911 9.443 11.394 16.099 -0.4350 0.6135 1.3067 - 1126CDL2 CB17 8912 9.252 11.484 16.104 -0.7450 0.3953 -0.3635 - 1126CDL2 H17D 8913 9.202 11.577 16.070 0.0176 -0.0317 -2.7463 - 1126CDL2 H17E 8914 9.252 11.468 16.214 2.0642 0.5909 -0.3145 - 1126CDL2 CB18 8915 9.200 11.362 16.029 -0.9699 -0.0273 0.4936 - 1126CDL2 H18D 8916 9.135 11.310 16.103 0.4908 -2.2837 0.2138 - 1126CDL2 H18E 8917 9.148 11.411 15.944 -1.9178 -0.4505 0.8272 - 1126CDL2 H18F 8918 9.271 11.293 15.979 -2.9186 0.1485 -2.5577 - 1126CDL2 CC3 8919 10.815 10.354 14.880 -0.0909 -0.0018 -0.0877 - 1126CDL2 H3R 8920 10.745 10.268 14.888 -1.2618 0.8132 -1.6652 - 1126CDL2 H3S 8921 10.913 10.324 14.837 -0.6909 -2.6455 0.3812 - 1126CDL2 CC4 8922 10.826 10.413 15.021 0.2175 0.0920 -0.1475 - 1126CDL2 H4R 8923 10.726 10.420 15.067 0.0508 2.5603 -0.8438 - 1126CDL2 H4S 8924 10.870 10.516 15.021 2.1864 -0.7656 2.4428 - 1126CDL2 CC5 8925 10.905 10.331 15.123 -0.3940 -0.0652 0.2032 - 1126CDL2 H5R 8926 10.850 10.240 15.152 2.1003 -1.6555 0.0055 - 1126CDL2 H5S 8927 10.994 10.302 15.063 -0.5844 -0.8203 0.2967 - 1126CDL2 CC6 8928 10.946 10.409 15.248 -0.0033 -0.7093 0.4792 - 1126CDL2 H6R 8929 10.980 10.512 15.222 1.7735 -1.6681 -1.0323 - 1126CDL2 H6S 8930 10.853 10.420 15.307 -0.9561 -2.1214 -0.7650 - 1126CDL2 CC7 8931 11.049 10.343 15.340 0.6079 -0.3934 0.0356 - 1126CDL2 H7R 8932 11.128 10.319 15.267 -0.5916 0.6871 -1.6324 - 1126CDL2 H7S 8933 11.091 10.414 15.414 -0.2815 0.8753 -0.6689 - 1126CDL2 CC8 8934 11.010 10.220 15.422 -0.6298 -0.0640 -0.0458 - 1126CDL2 H8R 8935 10.956 10.148 15.357 -1.0304 -0.4134 0.6831 - 1126CDL2 H8S 8936 10.934 10.245 15.498 -1.3342 -0.8355 -0.4912 - 1126CDL2 CC9 8937 11.135 10.159 15.481 -0.7525 -0.0272 0.2434 - 1126CDL2 H9R 8938 11.200 10.109 15.408 -1.2396 -0.3588 0.0265 - 1126CDL2 CC10 8939 11.170 10.151 15.610 0.1556 -0.4384 -0.0281 - 1126CDL2 H10R 8940 11.262 10.099 15.640 0.7001 1.4383 1.5559 - 1126CDL2 CC11 8941 11.080 10.200 15.720 -0.3605 0.1617 -0.7142 - 1126CDL2 H11R 8942 10.995 10.262 15.684 -1.0016 -0.3055 -0.0192 - 1126CDL2 H11S 8943 11.130 10.273 15.787 -1.4892 0.9508 -0.7078 - 1126CDL2 CC12 8944 11.031 10.082 15.804 0.3262 0.2338 -0.2341 - 1126CDL2 H12R 8945 11.095 9.995 15.779 -0.6779 -0.0458 -1.8844 - 1126CDL2 H12S 8946 10.930 10.055 15.766 -0.2359 -0.5643 1.7982 - 1126CDL2 CC13 8947 11.032 10.105 15.955 0.2848 -0.1862 -0.1674 - 1126CDL2 H13R 8948 10.936 10.156 15.979 1.0541 1.1286 0.0929 - 1126CDL2 H13S 8949 11.121 10.166 15.981 -0.2829 1.6487 -2.5186 - 1126CDL2 CC14 8950 11.041 9.972 16.030 -0.3462 0.0167 0.2847 - 1126CDL2 H14R 8951 11.127 9.911 15.994 -1.4015 -1.5033 0.3807 - 1126CDL2 H14S 8952 10.948 9.922 15.997 -0.0334 -0.1836 -0.2822 - 1126CDL2 CC15 8953 11.055 9.984 16.182 -0.0060 0.2278 0.2350 - 1126CDL2 H15R 8954 11.151 10.032 16.209 0.0230 -0.1752 0.8141 - 1126CDL2 H15S 8955 11.067 9.878 16.211 0.2366 0.7924 2.2617 - 1126CDL2 CC16 8956 10.937 10.062 16.241 -0.2913 0.0520 -0.0839 - 1126CDL2 H16R 8957 10.937 10.167 16.205 0.9141 0.0149 -0.2044 - 1126CDL2 H16S 8958 10.844 10.018 16.201 -0.6080 0.8982 -0.2789 - 1126CDL2 CC17 8959 10.929 10.049 16.394 0.7428 0.4174 0.0135 - 1126CDL2 H17R 8960 10.867 10.128 16.441 -0.2207 -0.5345 0.3414 - 1126CDL2 H17S 8961 11.033 10.062 16.431 0.4037 1.0809 0.7097 - 1126CDL2 CC18 8962 10.870 9.919 16.449 0.8640 0.3223 -0.0908 - 1126CDL2 H18R 8963 10.889 9.903 16.557 0.6431 1.5372 0.1375 - 1126CDL2 H18S 8964 10.759 9.916 16.442 0.7835 0.6942 1.0458 - 1126CDL2 H18T 8965 10.914 9.835 16.391 0.0428 0.7837 -1.3945 - 1126CDL2 CD3 8966 11.380 10.627 15.160 0.8770 -0.1294 -0.7610 - 1126CDL2 H3X 8967 11.415 10.526 15.131 -1.2394 -1.3054 0.8011 - 1126CDL2 H3Y 8968 11.465 10.693 15.134 1.9918 -1.4215 -0.4631 - 1126CDL2 CD4 8969 11.358 10.602 15.310 0.4571 0.7708 -0.6716 - 1126CDL2 H4X 8970 11.269 10.536 15.310 0.7902 0.3134 -1.1449 - 1126CDL2 H4Y 8971 11.329 10.700 15.355 2.5200 0.6767 0.9119 - 1126CDL2 CD5 8972 11.475 10.537 15.384 -0.1927 0.1468 -0.1925 - 1126CDL2 H5X 8973 11.540 10.624 15.410 0.2357 0.1698 -1.3386 - 1126CDL2 H5Y 8974 11.541 10.474 15.321 1.0563 1.3683 -0.1289 - 1126CDL2 CD6 8975 11.424 10.471 15.512 -0.2783 0.3919 -0.1056 - 1126CDL2 H6X 8976 11.511 10.410 15.546 -0.1451 1.3826 1.3408 - 1126CDL2 H6Y 8977 11.341 10.404 15.482 0.8242 -1.6574 1.4030 - 1126CDL2 CD7 8978 11.389 10.579 15.615 0.3258 0.0807 0.4369 - 1126CDL2 H7X 8979 11.473 10.650 15.632 -1.3872 2.2409 -0.1349 - 1126CDL2 H7Y 8980 11.308 10.645 15.578 0.7634 0.8813 0.9137 - 1126CDL2 CD8 8981 11.335 10.512 15.741 -0.3273 0.1603 0.2037 - 1126CDL2 H8X 8982 11.402 10.426 15.762 0.2733 0.5896 0.0785 - 1126CDL2 H8Y 8983 11.240 10.462 15.716 -0.4486 0.1719 0.6298 - 1126CDL2 CD9 8984 11.307 10.601 15.859 -0.1570 0.0921 0.2904 - 1126CDL2 H9X 8985 11.233 10.675 15.829 0.1203 0.1878 -0.1763 - 1126CDL2 CD10 8986 11.384 10.622 15.967 0.1251 -0.3367 0.1796 - 1126CDL2 H10X 8987 11.366 10.706 16.037 0.1580 0.4818 -0.7925 - 1126CDL2 CD11 8988 11.509 10.547 16.002 0.5436 0.5825 0.6734 - 1126CDL2 H11X 8989 11.558 10.501 15.913 0.5421 0.4871 0.7246 - 1126CDL2 H11Y 8990 11.585 10.610 16.053 2.1518 -0.0551 -0.9325 - 1126CDL2 CD12 8991 11.477 10.430 16.096 0.3695 0.0707 -0.0131 - 1126CDL2 H12X 8992 11.392 10.367 16.060 -0.2213 0.3681 0.8705 - 1126CDL2 H12Y 8993 11.434 10.471 16.190 1.2871 2.1924 -0.5179 - 1126CDL2 CD13 8994 11.594 10.339 16.132 -0.2417 -0.8985 -0.4518 - 1126CDL2 H13X 8995 11.616 10.267 16.051 -1.3160 0.6083 -2.0961 - 1126CDL2 H13Y 8996 11.689 10.397 16.144 -0.6297 -0.6304 1.3938 - 1126CDL2 CD14 8997 11.578 10.267 16.266 -0.2052 0.2236 0.1694 - 1126CDL2 H14X 8998 11.561 10.347 16.341 -0.3671 -0.3920 0.7886 - 1126CDL2 H14Y 8999 11.485 10.207 16.262 0.3607 -0.5168 -1.6785 - 1126CDL2 CD15 9000 11.701 10.184 16.303 -0.1794 0.2495 0.1365 - 1126CDL2 H15X 9001 11.712 10.102 16.229 0.8590 -0.3657 0.9737 - 1126CDL2 H15Y 9002 11.787 10.253 16.303 -1.4462 1.8494 -1.9636 - 1126CDL2 CD16 9003 11.696 10.131 16.447 -0.0514 -0.3688 -0.0845 - 1126CDL2 H16X 9004 11.676 10.212 16.520 0.6957 -0.8401 0.6268 - 1126CDL2 H16Y 9005 11.609 10.062 16.453 -0.2516 -0.0694 0.4355 - 1126CDL2 CD17 9006 11.828 10.063 16.481 0.1128 -0.1550 -0.2734 - 1126CDL2 H17X 9007 11.911 10.136 16.498 -0.7345 0.6178 0.6144 - 1126CDL2 H17Y 9008 11.868 9.999 16.400 0.3487 0.4043 -0.6000 - 1126CDL2 CD18 9009 11.821 9.971 16.603 0.2933 0.3905 0.1378 - 1126CDL2 H18X 9010 11.813 10.028 16.698 2.2886 3.1953 -1.3763 - 1126CDL2 H18Y 9011 11.724 9.917 16.597 -1.1653 3.0034 0.1540 - 1126CDL2 H18Z 9012 11.905 9.900 16.618 0.2596 0.5901 1.2704 - 1127CDL2 C3 9013 15.133 3.019 13.795 -0.4415 -0.2248 0.0505 - 1127CDL2 HG31 9014 15.156 2.910 13.797 -1.0015 -0.3267 0.9301 - 1127CDL2 HG32 9015 15.226 3.078 13.807 0.2753 -1.5328 0.8803 - 1127CDL2 P3 9016 15.094 3.170 13.578 0.1125 0.0013 0.4783 - 1127CDL2 OP33 9017 15.241 3.190 13.582 0.2193 -0.4662 -0.8110 - 1127CDL2 OP34 9018 15.036 3.139 13.445 -0.1433 0.3364 0.5094 - 1127CDL2 OP31 9019 15.062 3.045 13.673 -0.0935 -0.4658 -0.2092 - 1127CDL2 OP32 9020 15.016 3.287 13.654 -0.1441 -0.1499 0.4437 - 1127CDL2 C31 9021 15.066 3.421 13.655 0.3333 -0.3228 -0.2202 - 1127CDL2 H31J 9022 15.169 3.436 13.618 0.7403 -1.6281 0.4044 - 1127CDL2 H31K 9023 14.992 3.470 13.588 -0.9216 -0.6131 0.9576 - 1127CDL2 C2 9024 15.048 3.048 13.919 -0.2968 -0.0642 0.1182 - 1127CDL2 HG22 9025 15.004 3.149 13.906 -1.3475 -0.4171 0.8224 - 1127CDL2 OG12 9026 15.118 3.050 14.043 -0.5100 0.9486 0.2306 - 1127CDL2 HO12 9027 15.054 3.069 14.112 -0.0455 0.7674 0.7017 - 1127CDL2 C1 9028 14.927 2.953 13.928 -0.0366 -0.3934 0.0679 - 1127CDL2 HG11 9029 14.897 2.926 13.824 1.1268 -2.2546 0.2080 - 1127CDL2 HG12 9030 14.965 2.862 13.979 -0.0590 0.1109 0.9799 - 1127CDL2 P1 9031 14.695 3.070 13.941 0.6582 -0.0468 0.0856 - 1127CDL2 OP13 9032 14.718 3.110 13.801 -0.0670 0.1911 0.0423 - 1127CDL2 OP14 9033 14.577 2.982 13.961 0.5483 -0.0221 -0.4407 - 1127CDL2 OP11 9034 14.826 3.011 14.011 0.7045 0.4157 0.3935 - 1127CDL2 OP12 9035 14.669 3.203 14.026 -0.4317 -0.0961 -0.1569 - 1127CDL2 C11 9036 14.707 3.207 14.163 0.5002 -0.0254 -0.4078 - 1127CDL2 H11J 9037 14.807 3.162 14.181 -0.5873 -1.6737 1.5102 - 1127CDL2 H11K 9038 14.638 3.158 14.235 0.4073 2.0895 0.9509 - 1127CDL2 C12 9039 14.722 3.349 14.221 -0.3689 -0.1663 0.1465 - 1127CDL2 H12J 9040 14.809 3.400 14.175 -0.4193 -1.9947 -1.9939 - 1127CDL2 O12 9041 14.757 3.340 14.360 -0.2099 0.3194 0.1451 - 1127CDL2 CA1 9042 14.668 3.305 14.453 -0.0217 0.3492 0.3285 - 1127CDL2 OA1 9043 14.555 3.261 14.435 0.3061 -0.1741 -0.4398 - 1127CDL2 CA2 9044 14.738 3.316 14.587 0.2825 0.2968 0.1749 - 1127CDL2 H2A 9045 14.791 3.414 14.591 1.8673 -0.5987 1.3215 - 1127CDL2 H2B 9046 14.818 3.239 14.592 -0.0264 0.0044 0.6926 - 1127CDL2 C13 9047 14.599 3.435 14.188 -0.1116 0.0887 -0.1510 - 1127CDL2 H13J 9048 14.520 3.405 14.261 0.5733 -0.2232 0.4625 - 1127CDL2 H13K 9049 14.561 3.412 14.086 1.6795 -0.4729 -0.7030 - 1127CDL2 O13 9050 14.627 3.574 14.202 -0.2493 0.1335 -0.3301 - 1127CDL2 CB1 9051 14.582 3.635 14.312 0.5061 -0.6035 0.3880 - 1127CDL2 OB1 9052 14.513 3.580 14.396 -0.3156 0.2966 0.3093 - 1127CDL2 CB2 9053 14.628 3.780 14.325 0.1336 -0.4455 -0.0184 - 1127CDL2 H2D 9054 14.665 3.817 14.228 -0.2109 -0.4885 -0.1617 - 1127CDL2 H2E 9055 14.540 3.841 14.354 1.6506 1.6453 0.1873 - 1127CDL2 C32 9056 15.067 3.477 13.798 -0.2391 0.2628 -0.4323 - 1127CDL2 H32J 9057 14.979 3.436 13.852 -0.8855 0.7475 -1.1257 - 1127CDL2 O32 9058 15.059 3.620 13.785 0.0546 0.3557 0.3857 - 1127CDL2 CC1 9059 15.162 3.696 13.825 0.0977 0.0934 0.7985 - 1127CDL2 OC1 9060 15.281 3.673 13.821 0.1947 0.7099 0.1537 - 1127CDL2 CC2 9061 15.101 3.835 13.840 0.6928 0.4150 0.2524 - 1127CDL2 H2R 9062 14.994 3.820 13.866 0.3423 0.0075 -1.3871 - 1127CDL2 H2S 9063 15.109 3.888 13.743 1.3829 -0.7676 -0.3516 - 1127CDL2 C33 9064 15.185 3.411 13.872 -0.6493 -0.1998 -0.2167 - 1127CDL2 H33J 9065 15.276 3.428 13.812 -0.8681 -0.9264 -0.7510 - 1127CDL2 H33K 9066 15.158 3.303 13.872 -1.6384 0.0462 0.7151 - 1127CDL2 O33 9067 15.204 3.464 14.003 -0.1591 -0.3977 -0.2027 - 1127CDL2 CD1 9068 15.265 3.384 14.092 0.4254 0.3259 0.0401 - 1127CDL2 OD1 9069 15.242 3.394 14.211 1.5123 -0.0662 0.2873 - 1127CDL2 CD2 9070 15.361 3.286 14.027 -0.4761 -0.5972 0.1173 - 1127CDL2 H2X 9071 15.421 3.349 13.958 -2.4241 2.4414 1.1799 - 1127CDL2 H2Y 9072 15.310 3.208 13.966 -2.3830 0.1703 0.7524 - 1127CDL2 CA3 9073 14.655 3.320 14.716 -0.2226 0.3342 -0.1461 - 1127CDL2 H3A 9074 14.618 3.216 14.733 0.7025 0.0321 0.0546 - 1127CDL2 H3B 9075 14.566 3.385 14.707 -0.4823 0.0671 0.5958 - 1127CDL2 CA4 9076 14.737 3.370 14.835 -0.2850 -0.0932 0.0809 - 1127CDL2 H4A 9077 14.822 3.303 14.860 -0.9689 -1.0131 -0.0819 - 1127CDL2 H4B 9078 14.769 3.471 14.800 0.7613 -0.3399 0.3143 - 1127CDL2 CA5 9079 14.659 3.384 14.965 -0.4346 0.0705 -0.0236 - 1127CDL2 H5A 9080 14.603 3.290 14.987 -0.5121 0.3157 0.8423 - 1127CDL2 H5B 9081 14.573 3.453 14.954 -0.6345 -0.0596 0.5905 - 1127CDL2 CA6 9082 14.742 3.415 15.090 0.0219 -0.1375 -0.2838 - 1127CDL2 H6A 9083 14.800 3.507 15.065 -0.8976 0.1926 -1.2057 - 1127CDL2 H6B 9084 14.823 3.339 15.102 -2.2372 -2.8485 -2.1731 - 1127CDL2 CA7 9085 14.647 3.424 15.209 0.1532 0.2625 -0.2060 - 1127CDL2 H7A 9086 14.551 3.461 15.165 0.4273 1.3104 0.0890 - 1127CDL2 H7B 9087 14.684 3.492 15.289 -0.0311 -0.0211 0.1170 - 1127CDL2 CA8 9088 14.622 3.289 15.277 -0.1886 0.2828 -0.2848 - 1127CDL2 H8A 9089 14.720 3.240 15.297 0.0584 0.5730 -0.7749 - 1127CDL2 H8B 9090 14.565 3.222 15.210 0.3520 -0.8360 0.3794 - 1127CDL2 CA9 9091 14.544 3.286 15.405 0.3132 -0.0080 0.0136 - 1127CDL2 H9A 9092 14.444 3.330 15.388 0.0403 0.1537 2.0873 - 1127CDL2 CA10 9093 14.579 3.225 15.519 0.3116 -0.2812 -0.1288 - 1127CDL2 H10A 9094 14.508 3.240 15.602 -0.5439 -0.2250 -0.8696 - 1127CDL2 CA11 9095 14.706 3.149 15.545 0.3206 -0.1977 0.0761 - 1127CDL2 H11A 9096 14.780 3.229 15.569 0.8535 -0.3989 -0.9025 - 1127CDL2 H11B 9097 14.737 3.104 15.449 -0.6190 -0.6803 -0.0011 - 1127CDL2 CA12 9098 14.706 3.051 15.662 0.0877 -0.0184 0.2284 - 1127CDL2 H12A 9099 14.791 2.980 15.656 0.0427 -0.0858 0.4288 - 1127CDL2 H12B 9100 14.609 2.997 15.667 0.6751 -1.0633 0.5085 - 1127CDL2 CA13 9101 14.729 3.133 15.789 0.3842 0.1326 0.0805 - 1127CDL2 H13A 9102 14.832 3.173 15.773 -0.2152 2.0165 0.8519 - 1127CDL2 H13B 9103 14.678 3.232 15.791 -0.1166 -0.1317 0.4156 - 1127CDL2 CA14 9104 14.716 3.058 15.922 0.1344 -0.1964 -0.1287 - 1127CDL2 H14A 9105 14.719 3.138 16.000 0.1628 1.3536 -1.7024 - 1127CDL2 H14B 9106 14.617 3.008 15.926 0.0733 -0.2239 -1.8895 - 1127CDL2 CA15 9107 14.827 2.958 15.952 0.5651 0.2051 -0.3740 - 1127CDL2 H15A 9108 14.802 2.858 15.911 -0.6551 0.9915 -1.5279 - 1127CDL2 H15B 9109 14.920 2.989 15.899 -0.9123 3.6313 -0.9546 - 1127CDL2 CA16 9110 14.843 2.948 16.104 0.0149 -0.2825 -0.3513 - 1127CDL2 H16A 9111 14.882 3.043 16.145 0.9664 -1.5547 1.7079 - 1127CDL2 H16B 9112 14.742 2.927 16.147 -0.9082 0.0210 -2.3422 - 1127CDL2 CA17 9113 14.924 2.826 16.150 -0.2995 -0.5398 -0.4831 - 1127CDL2 H17A 9114 15.007 2.875 16.206 -0.1381 0.1313 -1.2989 - 1127CDL2 H17B 9115 14.973 2.778 16.063 0.3081 -3.3347 1.4118 - 1127CDL2 CA18 9116 14.851 2.719 16.230 -0.3059 -0.3646 -0.2419 - 1127CDL2 H18A 9117 14.923 2.647 16.275 1.7552 2.2255 0.6055 - 1127CDL2 H18B 9118 14.786 2.656 16.165 0.6261 -1.6468 0.0543 - 1127CDL2 H18C 9119 14.788 2.767 16.308 -0.2531 1.4585 -1.3391 - 1127CDL2 CB3 9120 14.721 3.791 14.446 0.5199 0.4742 -0.3939 - 1127CDL2 H3D 9121 14.716 3.900 14.468 1.2285 0.9249 -2.4245 - 1127CDL2 H3E 9122 14.684 3.735 14.534 -0.3813 0.6423 -0.6706 - 1127CDL2 CB4 9123 14.863 3.742 14.419 0.4105 -0.3605 0.5245 - 1127CDL2 H4D 9124 14.915 3.816 14.353 -0.1662 0.0581 0.5456 - 1127CDL2 H4E 9125 14.862 3.647 14.362 1.5703 -0.2564 0.3239 - 1127CDL2 CB5 9126 14.942 3.715 14.547 -0.0851 -0.2314 0.8573 - 1127CDL2 H5D 9127 14.899 3.628 14.601 1.0823 0.5073 3.0079 - 1127CDL2 H5E 9128 15.047 3.690 14.521 -0.4712 1.6414 -2.4759 - 1127CDL2 CB6 9129 14.946 3.837 14.639 -0.2306 0.5528 -0.1802 - 1127CDL2 H6D 9130 14.989 3.919 14.578 0.5794 -1.1111 -1.8417 - 1127CDL2 H6E 9131 14.844 3.860 14.679 0.3729 2.7060 0.1160 - 1127CDL2 CB7 9132 15.031 3.800 14.761 -0.5076 0.5387 0.0068 - 1127CDL2 H7D 9133 14.968 3.736 14.827 -0.0414 -2.0239 -1.9862 - 1127CDL2 H7E 9134 15.120 3.738 14.738 -1.4531 -0.6173 -0.5730 - 1127CDL2 CB8 9135 15.067 3.916 14.853 -0.3818 0.7154 -0.2603 - 1127CDL2 H8D 9136 15.101 3.871 14.949 -1.2716 2.3511 0.8178 - 1127CDL2 H8E 9137 14.975 3.975 14.873 0.8824 1.7545 2.5560 - 1127CDL2 CB9 9138 15.171 4.009 14.794 0.1651 0.1655 -0.1714 - 1127CDL2 H9D 9139 15.157 4.035 14.689 2.4408 1.4397 -0.1571 - 1127CDL2 CB10 9140 15.277 4.055 14.862 0.3317 0.1258 -0.4078 - 1127CDL2 H10D 9141 15.336 4.130 14.808 0.5445 -0.0769 -0.4545 - 1127CDL2 CB11 9142 15.324 4.012 14.998 0.0395 0.3303 -0.2346 - 1127CDL2 H11D 9143 15.299 4.087 15.076 0.4500 -0.6752 0.8695 - 1127CDL2 H11E 9144 15.281 3.919 15.041 -0.2561 0.6589 0.1807 - 1127CDL2 CB12 9145 15.476 3.995 15.002 0.0284 0.2691 -0.0058 - 1127CDL2 H12D 9146 15.526 4.085 14.959 -0.3680 0.9193 0.8854 - 1127CDL2 H12E 9147 15.516 3.994 15.106 1.0349 -0.5799 -0.3980 - 1127CDL2 CB13 9148 15.519 3.877 14.915 -0.4060 -0.1442 0.3487 - 1127CDL2 H13D 9149 15.469 3.880 14.816 0.3510 -1.0639 -0.0584 - 1127CDL2 H13E 9150 15.489 3.782 14.965 -1.9299 0.3853 0.4631 - 1127CDL2 CB14 9151 15.668 3.865 14.885 -0.4650 0.3467 -0.1434 - 1127CDL2 H14D 9152 15.709 3.952 14.829 -1.3394 0.9230 0.1154 - 1127CDL2 H14E 9153 15.678 3.773 14.823 -0.4676 0.5688 -0.4759 - 1127CDL2 CB15 9154 15.755 3.866 15.010 -0.3869 0.1646 -0.1894 - 1127CDL2 H15D 9155 15.693 3.813 15.085 -0.5662 0.0574 -0.4207 - 1127CDL2 H15E 9156 15.767 3.971 15.045 -0.0742 -0.2528 0.9834 - 1127CDL2 CB16 9157 15.897 3.811 14.993 -0.1415 0.5817 0.4876 - 1127CDL2 H16D 9158 15.967 3.862 14.924 0.8727 -0.5247 0.6888 - 1127CDL2 H16E 9159 15.882 3.705 14.963 0.6729 1.0293 -1.4855 - 1127CDL2 CB17 9160 15.962 3.810 15.132 0.0132 0.7759 0.4218 - 1127CDL2 H17D 9161 15.978 3.914 15.168 2.0674 0.3456 0.7187 - 1127CDL2 H17E 9162 15.894 3.758 15.203 -0.1293 1.5708 0.8746 - 1127CDL2 CB18 9163 16.095 3.734 15.134 -0.2967 0.2125 -0.3034 - 1127CDL2 H18D 9164 16.082 3.628 15.103 -0.1155 0.4474 -1.1767 - 1127CDL2 H18E 9165 16.137 3.738 15.236 0.6682 -0.7269 -0.6707 - 1127CDL2 H18F 9166 16.158 3.786 15.059 -0.2829 0.4985 -0.0998 - 1127CDL2 CC3 9167 15.158 3.926 13.948 0.3481 -0.1327 0.8921 - 1127CDL2 H3R 9168 15.165 3.871 14.044 -0.1818 0.8460 1.4997 - 1127CDL2 H3S 9169 15.084 4.006 13.971 0.4736 0.3822 -0.4731 - 1127CDL2 CC4 9170 15.294 3.992 13.922 0.0602 0.3149 0.5173 - 1127CDL2 H4R 9171 15.376 3.917 13.919 -1.1466 -0.9776 -0.2855 - 1127CDL2 H4S 9172 15.324 4.041 14.017 2.0274 -0.8033 0.4680 - 1127CDL2 CC5 9173 15.312 4.083 13.801 -0.3265 -0.4224 -0.1054 - 1127CDL2 H5R 9174 15.276 4.030 13.710 -1.3699 0.6811 -0.3478 - 1127CDL2 H5S 9175 15.241 4.166 13.821 -1.5101 -1.6784 0.8673 - 1127CDL2 CC6 9176 15.453 4.138 13.776 -0.4824 0.0216 -0.0432 - 1127CDL2 H6R 9177 15.514 4.059 13.728 0.5094 0.0384 1.1647 - 1127CDL2 H6S 9178 15.498 4.160 13.875 -0.6805 -1.9806 0.4851 - 1127CDL2 CC7 9179 15.452 4.264 13.688 0.1670 -0.2508 -0.4468 - 1127CDL2 H7R 9180 15.412 4.246 13.586 -0.7088 -0.5107 -0.0538 - 1127CDL2 H7S 9181 15.389 4.343 13.733 -0.4975 -1.3118 0.5054 - 1127CDL2 CC8 9182 15.592 4.321 13.669 0.3702 -0.8058 -0.6596 - 1127CDL2 H8R 9183 15.653 4.233 13.638 0.8766 -0.3860 -0.8643 - 1127CDL2 H8S 9184 15.635 4.342 13.769 -1.9774 2.4017 -0.3022 - 1127CDL2 CC9 9185 15.593 4.445 13.584 -0.1269 -0.3491 0.0006 - 1127CDL2 H9R 9186 15.617 4.433 13.478 -0.7912 -0.7499 -0.1119 - 1127CDL2 CC10 9187 15.565 4.570 13.626 -0.3983 -0.4726 0.1833 - 1127CDL2 H10R 9188 15.559 4.654 13.556 0.7754 1.0957 1.9713 - 1127CDL2 CC11 9189 15.537 4.613 13.767 0.4129 -0.4778 0.3537 - 1127CDL2 H11R 9190 15.441 4.668 13.772 -0.6803 -2.3397 -0.1257 - 1127CDL2 H11S 9191 15.528 4.525 13.834 0.0522 -0.6135 0.1150 - 1127CDL2 CC12 9192 15.653 4.702 13.812 -0.3816 0.6887 0.0834 - 1127CDL2 H12R 9193 15.643 4.794 13.749 0.0512 0.7147 0.0636 - 1127CDL2 H12S 9194 15.748 4.653 13.782 -1.5083 -0.8662 -0.9284 - 1127CDL2 CC13 9195 15.661 4.738 13.961 -0.0538 0.1340 0.2027 - 1127CDL2 H13R 9196 15.741 4.814 13.964 0.4078 -0.4020 1.1532 - 1127CDL2 H13S 9197 15.699 4.649 14.015 -2.3936 -1.7697 -1.2352 - 1127CDL2 CC14 9198 15.525 4.781 14.018 0.0905 0.6717 0.1359 - 1127CDL2 H14R 9199 15.486 4.871 13.965 1.3639 0.2909 -1.4461 - 1127CDL2 H14S 9200 15.453 4.699 13.999 -1.0062 2.0845 -1.8738 - 1127CDL2 CC15 9201 15.521 4.814 14.167 -0.3815 0.2793 0.2169 - 1127CDL2 H15R 9202 15.584 4.903 14.189 1.6946 -0.6924 -1.8734 - 1127CDL2 H15S 9203 15.417 4.841 14.196 -0.1456 0.1705 1.1577 - 1127CDL2 CC16 9204 15.576 4.696 14.247 -0.2291 -0.0586 -0.3871 - 1127CDL2 H16R 9205 15.676 4.664 14.210 -1.4267 -1.9000 -2.0625 - 1127CDL2 H16S 9206 15.512 4.605 14.242 1.3484 -1.1474 -0.8938 - 1127CDL2 CC17 9207 15.587 4.735 14.394 -0.3126 -0.2616 -0.3261 - 1127CDL2 H17R 9208 15.483 4.737 14.432 -0.6052 -1.1259 -1.0937 - 1127CDL2 H17S 9209 15.629 4.837 14.406 0.2358 -0.8715 3.1674 - 1127CDL2 CC18 9210 15.660 4.635 14.484 0.1992 0.1207 -0.3096 - 1127CDL2 H18R 9211 15.665 4.675 14.587 -0.5414 1.4265 -0.7783 - 1127CDL2 H18S 9212 15.606 4.538 14.487 -0.5862 0.5304 -1.0548 - 1127CDL2 H18T 9213 15.762 4.616 14.444 0.8991 1.8522 0.6811 - 1127CDL2 CD3 9214 15.466 3.213 14.111 0.3026 -0.1497 -0.4470 - 1127CDL2 H3X 9215 15.504 3.143 14.034 -1.8624 -1.3836 -0.4262 - 1127CDL2 H3Y 9216 15.409 3.157 14.188 1.6253 0.0944 0.7138 - 1127CDL2 CD4 9217 15.580 3.301 14.161 0.0189 -0.3540 0.5855 - 1127CDL2 H4X 9218 15.558 3.402 14.120 1.4448 -0.1779 0.2144 - 1127CDL2 H4Y 9219 15.582 3.298 14.272 -3.1097 0.7398 0.6751 - 1127CDL2 CD5 9220 15.715 3.260 14.100 -0.2774 -0.3791 -0.0383 - 1127CDL2 H5X 9221 15.737 3.165 14.154 0.0522 -0.0339 0.4396 - 1127CDL2 H5Y 9222 15.703 3.241 13.991 0.0379 -0.0323 -0.1366 - 1127CDL2 CD6 9223 15.832 3.357 14.117 -0.3404 -0.3215 0.0574 - 1127CDL2 H6X 9224 15.818 3.464 14.091 -1.0130 -0.3180 0.4208 - 1127CDL2 H6Y 9225 15.924 3.322 14.064 0.6201 1.4805 0.5205 - 1127CDL2 CD7 9226 15.877 3.374 14.263 0.0594 -0.3090 -0.0758 - 1127CDL2 H7X 9227 15.786 3.395 14.323 1.3603 0.7837 1.5264 - 1127CDL2 H7Y 9228 15.943 3.463 14.270 0.4001 -0.5141 -0.6779 - 1127CDL2 CD8 9229 15.950 3.253 14.319 0.2355 -0.2347 -0.1404 - 1127CDL2 H8X 9230 15.889 3.162 14.298 0.2923 -0.3940 0.3767 - 1127CDL2 H8Y 9231 15.951 3.276 14.428 1.5867 -0.4364 -0.1036 - 1127CDL2 CD9 9232 16.088 3.235 14.263 0.3003 -1.3772 0.3752 - 1127CDL2 H9X 9233 16.083 3.214 14.155 -1.3545 -0.7652 0.3330 - 1127CDL2 CD10 9234 16.204 3.283 14.312 0.2770 -0.6642 -0.2692 - 1127CDL2 H10X 9235 16.293 3.274 14.248 -0.5259 -1.8496 -1.2257 - 1127CDL2 CD11 9236 16.223 3.362 14.437 0.4477 -0.5210 -0.3859 - 1127CDL2 H11X 9237 16.140 3.434 14.457 0.8730 0.4584 -2.1870 - 1127CDL2 H11Y 9238 16.314 3.424 14.425 0.9710 -0.9846 1.1813 - 1127CDL2 CD12 9239 16.248 3.270 14.557 0.0412 0.0895 0.1754 - 1127CDL2 H12X 9240 16.153 3.222 14.591 0.7392 -0.8956 0.7129 - 1127CDL2 H12Y 9241 16.319 3.191 14.524 -0.1358 -0.1001 0.2408 - 1127CDL2 CD13 9242 16.311 3.352 14.670 0.0989 0.2417 0.0214 - 1127CDL2 H13X 9243 16.410 3.390 14.636 -0.1658 1.2924 0.4256 - 1127CDL2 H13Y 9244 16.337 3.292 14.760 -0.2261 2.4151 1.5761 - 1127CDL2 CD14 9245 16.235 3.475 14.719 -0.0167 0.2428 -0.1538 - 1127CDL2 H14X 9246 16.233 3.548 14.635 1.3227 1.3753 0.7874 - 1127CDL2 H14Y 9247 16.129 3.446 14.737 0.9146 -2.2171 1.2478 - 1127CDL2 CD15 9248 16.275 3.534 14.854 -0.0322 0.0243 -0.0569 - 1127CDL2 H15X 9249 16.211 3.621 14.879 0.3736 1.0867 -2.7408 - 1127CDL2 H15Y 9250 16.381 3.564 14.857 -0.2308 0.8786 -1.7728 - 1127CDL2 CD16 9251 16.262 3.442 14.977 0.4226 0.3215 0.2129 - 1127CDL2 H16X 9252 16.303 3.342 14.954 -1.8974 -0.6742 0.4882 - 1127CDL2 H16Y 9253 16.154 3.435 15.002 -0.0441 -0.2478 -1.9064 - 1127CDL2 CD17 9254 16.343 3.475 15.103 0.3060 -0.0710 0.3849 - 1127CDL2 H17X 9255 16.450 3.448 15.091 -0.1159 -1.9670 0.7714 - 1127CDL2 H17Y 9256 16.334 3.584 15.123 -1.3164 -0.2790 0.7764 - 1127CDL2 CD18 9257 16.299 3.406 15.232 0.3643 -0.4062 0.2309 - 1127CDL2 H18X 9258 16.293 3.297 15.212 1.3763 -0.7621 1.8106 - 1127CDL2 H18Y 9259 16.362 3.440 15.317 -0.1068 1.7994 -0.3073 - 1127CDL2 H18Z 9260 16.195 3.435 15.257 0.2371 -0.2290 -0.5006 - 1128CDL2 C3 9261 11.789 8.098 14.348 0.1027 -0.5197 -0.2107 - 1128CDL2 HG31 9262 11.770 8.041 14.254 -0.6320 0.8958 -0.9188 - 1128CDL2 HG32 9263 11.894 8.105 14.383 -0.1900 -1.7383 0.9375 - 1128CDL2 P3 9264 11.693 7.877 14.473 -0.1069 -0.0230 -0.1541 - 1128CDL2 OP33 9265 11.681 7.815 14.339 -0.7247 0.3145 -0.2565 - 1128CDL2 OP34 9266 11.579 7.856 14.565 -0.2226 -0.2466 -0.3456 - 1128CDL2 OP31 9267 11.716 8.035 14.454 -0.3151 0.0022 -0.1803 - 1128CDL2 OP32 9268 11.823 7.824 14.549 -0.3071 -0.3174 -0.0203 - 1128CDL2 C31 9269 11.938 7.770 14.484 -0.1976 -0.2564 0.1118 - 1128CDL2 H31J 9270 12.007 7.846 14.440 -0.6957 0.7566 1.0401 - 1128CDL2 H31K 9271 11.915 7.690 14.411 0.8192 -0.0719 -0.4094 - 1128CDL2 C2 9272 11.752 8.246 14.330 0.0757 -0.4418 0.4586 - 1128CDL2 HG22 9273 11.791 8.303 14.417 1.4120 0.6654 -0.8766 - 1128CDL2 OG12 9274 11.814 8.300 14.215 -0.3884 -0.4966 0.1757 - 1128CDL2 HO12 9275 11.784 8.391 14.215 0.7885 -0.1080 -1.6291 - 1128CDL2 C1 9276 11.599 8.265 14.321 0.2190 0.8898 0.8714 - 1128CDL2 HG11 9277 11.549 8.178 14.274 0.8134 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3.0218 1.4308 -1.0765 - 1128CDL2 H2B 9294 11.664 8.279 14.836 -0.3573 0.1117 -0.0598 - 1128CDL2 C13 9295 11.443 8.787 14.712 0.2199 -0.4248 0.3109 - 1128CDL2 H13J 9296 11.345 8.785 14.659 0.2968 -2.2431 0.2239 - 1128CDL2 H13K 9297 11.509 8.873 14.685 0.1796 -0.1632 1.0665 - 1128CDL2 O13 9298 11.427 8.786 14.854 -0.2857 -0.1837 0.2561 - 1128CDL2 CB1 9299 11.318 8.851 14.894 0.1670 0.6750 0.0999 - 1128CDL2 OB1 9300 11.230 8.902 14.827 -0.0505 -0.1881 -0.2601 - 1128CDL2 CB2 9301 11.330 8.877 15.044 -0.0524 -0.0005 0.2402 - 1128CDL2 H2D 9302 11.414 8.948 15.057 1.4922 -1.4993 -1.4408 - 1128CDL2 H2E 9303 11.236 8.929 15.070 0.3033 1.2800 -0.9990 - 1128CDL2 C32 9304 12.021 7.695 14.590 0.4816 0.3609 0.0226 - 1128CDL2 H32J 9305 11.960 7.607 14.619 0.9722 0.5597 1.6443 - 1128CDL2 O32 9306 12.025 7.771 14.711 -0.5374 0.3866 0.0389 - 1128CDL2 CC1 9307 12.076 7.894 14.713 -0.1839 0.2463 -0.3164 - 1128CDL2 OC1 9308 12.124 7.951 14.617 0.2872 0.2114 -0.0973 - 1128CDL2 CC2 9309 12.094 7.938 14.857 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2.5414 0.5602 0.2804 - 1128CDL2 H4B 9326 11.532 8.324 15.053 -1.1948 2.1923 2.6704 - 1128CDL2 CA5 9327 11.321 8.337 15.073 0.0551 0.4704 -0.0374 - 1128CDL2 H5A 9328 11.299 8.228 15.080 -1.6405 0.8371 0.4933 - 1128CDL2 H5B 9329 11.244 8.388 15.013 -1.6019 -1.1484 0.6874 - 1128CDL2 CA6 9330 11.328 8.392 15.216 -0.1630 0.0471 0.1475 - 1128CDL2 H6A 9331 11.375 8.492 15.205 -0.7102 0.4047 1.0954 - 1128CDL2 H6B 9332 11.388 8.330 15.286 -0.8784 -0.8753 -0.0531 - 1128CDL2 CA7 9333 11.190 8.406 15.281 -0.1929 -0.1271 0.1222 - 1128CDL2 H7A 9334 11.119 8.334 15.235 0.7405 -0.2007 -1.2155 - 1128CDL2 H7B 9335 11.151 8.509 15.274 1.4480 0.5198 0.4106 - 1128CDL2 CA8 9336 11.181 8.370 15.430 -0.1854 -0.2441 0.1029 - 1128CDL2 H8A 9337 11.205 8.262 15.442 2.0686 0.3701 1.2285 - 1128CDL2 H8B 9338 11.074 8.389 15.452 -0.2861 -1.1624 0.4149 - 1128CDL2 CA9 9339 11.264 8.441 15.533 -0.4480 0.3685 -0.1127 - 1128CDL2 H9A 9340 11.367 8.403 15.533 -0.5328 0.1250 0.4672 - 1128CDL2 CA10 9341 11.227 8.537 15.618 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CC16 9452 12.044 8.262 16.222 -0.1919 -0.1611 0.2894 - 1128CDL2 H16R 9453 11.966 8.312 16.161 -0.5174 -0.6634 0.2785 - 1128CDL2 H16S 9454 11.994 8.212 16.308 -0.2831 2.7776 1.9279 - 1128CDL2 CC17 9455 12.155 8.349 16.279 -0.1060 0.1407 -0.3362 - 1128CDL2 H17R 9456 12.101 8.407 16.357 0.7199 -0.7070 0.8552 - 1128CDL2 H17S 9457 12.237 8.297 16.334 -0.4883 -0.7890 -0.6447 - 1128CDL2 CC18 9458 12.201 8.453 16.177 -0.1239 0.3507 -0.1429 - 1128CDL2 H18R 9459 12.239 8.401 16.087 1.0338 -0.6534 0.9255 - 1128CDL2 H18S 9460 12.277 8.516 16.229 -2.2133 1.0165 2.1325 - 1128CDL2 H18T 9461 12.120 8.526 16.153 0.1699 1.2622 1.5824 - 1128CDL2 CD3 9462 12.218 7.573 14.909 -0.7407 -0.4506 0.0554 - 1128CDL2 H3X 9463 12.112 7.595 14.888 -0.9938 -1.9557 -0.2446 - 1128CDL2 H3Y 9464 12.280 7.658 14.873 0.7801 -0.8467 1.7136 - 1128CDL2 CD4 9465 12.226 7.549 15.060 -0.1335 -0.0891 0.0918 - 1128CDL2 H4X 9466 12.184 7.448 15.079 -0.0476 0.1252 1.4009 - 1128CDL2 H4Y 9467 12.165 7.625 15.113 -0.8176 0.4659 -1.4827 - 1128CDL2 CD5 9468 12.364 7.552 15.126 -0.0194 0.1214 -0.1551 - 1128CDL2 H5X 9469 12.397 7.654 15.100 -0.8619 0.2482 -0.7088 - 1128CDL2 H5Y 9470 12.432 7.472 15.090 0.0713 0.4043 -0.6050 - 1128CDL2 CD6 9471 12.345 7.559 15.278 0.1849 0.1746 -0.1286 - 1128CDL2 H6X 9472 12.285 7.642 15.319 -1.3296 -1.2094 0.4985 - 1128CDL2 H6Y 9473 12.303 7.460 15.307 0.2021 -0.4706 -2.2601 - 1128CDL2 CD7 9474 12.482 7.571 15.345 -0.0543 0.5766 0.2721 - 1128CDL2 H7X 9475 12.548 7.496 15.298 -0.1423 0.7565 -0.1506 - 1128CDL2 H7Y 9476 12.524 7.674 15.334 -0.3188 0.6590 0.0308 - 1128CDL2 CD8 9477 12.476 7.554 15.496 -0.1245 0.6897 0.2757 - 1128CDL2 H8X 9478 12.435 7.456 15.528 0.0814 1.1052 1.8595 - 1128CDL2 H8Y 9479 12.397 7.619 15.539 1.5627 2.9535 -0.0211 - 1128CDL2 CD9 9480 12.613 7.580 15.553 0.2256 -0.1868 -0.1434 - 1128CDL2 H9X 9481 12.687 7.502 15.530 -0.5030 -1.4558 1.8644 - 1128CDL2 CD10 9482 12.651 7.688 15.623 -0.1317 0.3592 -0.7956 - 1128CDL2 H10X 9483 12.754 7.701 15.660 0.2328 -0.5580 -1.4813 - 1128CDL2 CD11 9484 12.573 7.813 15.653 -0.8174 -0.3947 0.5525 - 1128CDL2 H11X 9485 12.645 7.896 15.668 -1.3659 0.0020 1.0295 - 1128CDL2 H11Y 9486 12.509 7.848 15.569 -2.2621 -2.0512 0.9546 - 1128CDL2 CD12 9487 12.489 7.797 15.780 -1.3122 -0.4469 0.2251 - 1128CDL2 H12X 9488 12.412 7.721 15.756 -0.4091 -0.5321 -2.4002 - 1128CDL2 H12Y 9489 12.540 7.757 15.870 0.1309 -0.2568 -0.4938 - 1128CDL2 CD13 9490 12.418 7.928 15.816 -1.1773 -0.2500 -0.2261 - 1128CDL2 H13X 9491 12.527 7.948 15.826 -0.9896 -0.1048 -2.4429 - 1128CDL2 H13Y 9492 12.341 7.871 15.872 1.5580 -3.4699 0.2898 - 1128CDL2 CD14 9493 12.437 8.009 15.944 -0.3242 -0.4692 -0.2187 - 1128CDL2 H14X 9494 12.334 8.026 15.982 -0.9201 -1.3001 -1.4374 - 1128CDL2 H14Y 9495 12.465 8.114 15.922 -1.5976 -0.5169 -2.1005 - 1128CDL2 CD15 9496 12.534 7.954 16.049 -0.4039 -0.7483 -0.2816 - 1128CDL2 H15X 9497 12.634 7.913 16.023 -0.3413 -0.7258 -0.0562 - 1128CDL2 H15Y 9498 12.565 8.030 16.124 0.0851 -1.2849 0.0512 - 1128CDL2 CD16 9499 12.469 7.843 16.132 -0.2224 -0.6549 -0.0254 - 1128CDL2 H16X 9500 12.368 7.885 16.149 -0.1842 -0.7975 0.6282 - 1128CDL2 H16Y 9501 12.460 7.752 16.069 0.1082 -1.1469 0.6308 - 1128CDL2 CD17 9502 12.536 7.836 16.269 -0.3114 0.6302 0.0670 - 1128CDL2 H17X 9503 12.646 7.850 16.261 -0.1081 0.5813 2.5110 - 1128CDL2 H17Y 9504 12.500 7.924 16.326 -0.5785 1.0439 -0.7331 - 1128CDL2 CD18 9505 12.496 7.712 16.350 0.1904 0.4216 0.0002 - 1128CDL2 H18X 9506 12.523 7.621 16.293 -1.2217 -2.0956 3.2980 - 1128CDL2 H18Y 9507 12.547 7.713 16.449 0.2551 0.7527 -0.0247 - 1128CDL2 H18Z 9508 12.386 7.707 16.362 0.0854 -0.5717 -1.4090 - 1129CDL2 C3 9509 12.602 1.677 14.878 -0.3842 -0.4014 -0.1234 - 1129CDL2 HG31 9510 12.533 1.612 14.820 -0.4082 0.2992 -0.8735 - 1129CDL2 HG32 9511 12.593 1.659 14.988 -2.7422 2.0497 0.0759 - 1129CDL2 P3 9512 12.472 1.905 14.922 0.2724 0.3053 -0.0231 - 1129CDL2 OP33 9513 12.336 1.847 14.932 0.3899 -0.0071 -0.2938 - 1129CDL2 OP34 9514 12.474 2.033 14.849 -0.1176 0.2880 -0.0674 - 1129CDL2 OP31 9515 12.570 1.810 14.838 -0.3111 -0.3368 0.0257 - 1129CDL2 OP32 9516 12.534 1.926 15.068 -0.9870 0.1796 0.5467 - 1129CDL2 C31 9517 12.633 2.029 15.082 -0.1123 -0.6020 0.1196 - 1129CDL2 H31J 9518 12.710 2.026 15.002 -1.3279 1.0337 -1.1175 - 1129CDL2 H31K 9519 12.590 2.131 15.090 -0.2210 -0.7677 1.6401 - 1129CDL2 C2 9520 12.743 1.639 14.830 -0.1546 -0.0461 0.2673 - 1129CDL2 HG22 9521 12.757 1.677 14.726 -0.7777 -1.2334 -0.2418 - 1129CDL2 OG12 9522 12.773 1.501 14.826 0.2216 0.0462 -0.2370 - 1129CDL2 HO12 9523 12.868 1.487 14.819 0.4473 2.0627 -1.4061 - 1129CDL2 C1 9524 12.853 1.706 14.914 -0.0471 0.0182 0.0785 - 1129CDL2 HG11 9525 12.804 1.793 14.963 0.2646 -0.1613 0.7174 - 1129CDL2 HG12 9526 12.889 1.632 14.989 0.7321 2.0940 1.7478 - 1129CDL2 P1 9527 13.063 1.652 14.758 0.0573 0.1323 -0.2810 - 1129CDL2 OP13 9528 13.033 1.515 14.804 -0.7098 0.1984 -0.5764 - 1129CDL2 OP14 9529 13.055 1.671 14.611 -0.3167 -0.0790 -0.2901 - 1129CDL2 OP11 9530 12.959 1.751 14.829 0.4427 -0.1074 0.6180 - 1129CDL2 OP12 9531 13.206 1.699 14.811 -0.1138 0.6428 -0.2650 - 1129CDL2 C11 9532 13.223 1.718 14.952 -0.4940 -0.0796 -0.1212 - 1129CDL2 H11J 9533 13.134 1.678 15.006 -0.3376 -1.6688 -1.0455 - 1129CDL2 H11K 9534 13.210 1.826 14.976 -1.3137 0.1314 -1.4831 - 1129CDL2 C12 9535 13.349 1.665 15.022 -0.3122 0.4460 -0.0512 - 1129CDL2 H12J 9536 13.346 1.555 15.036 -0.5166 0.4679 0.0747 - 1129CDL2 O12 9537 13.364 1.720 15.153 -0.4600 0.4680 -0.0418 - 1129CDL2 CA1 9538 13.276 1.677 15.244 -0.0813 0.0779 0.1488 - 1129CDL2 OA1 9539 13.188 1.595 15.227 0.0839 -0.0785 0.0339 - 1129CDL2 CA2 9540 13.296 1.761 15.369 0.0723 0.2084 0.0310 - 1129CDL2 H2A 9541 13.240 1.704 15.446 3.2350 -1.8744 0.7864 - 1129CDL2 H2B 9542 13.239 1.857 15.369 0.2191 0.3009 0.7515 - 1129CDL2 C13 9543 13.472 1.697 14.936 -0.5116 0.2078 -0.4121 - 1129CDL2 H13J 9544 13.461 1.805 14.914 -0.1221 0.5553 1.1326 - 1129CDL2 H13K 9545 13.461 1.649 14.836 -2.3532 0.2995 -0.2522 - 1129CDL2 O13 9546 13.600 1.668 14.993 -0.5584 -0.0244 -0.4218 - 1129CDL2 CB1 9547 13.632 1.540 15.016 0.1036 0.1043 -0.6492 - 1129CDL2 OB1 9548 13.564 1.441 14.994 0.0958 -0.1391 0.4831 - 1129CDL2 CB2 9549 13.781 1.528 15.048 -0.0071 0.1867 -0.0954 - 1129CDL2 H2D 9550 13.820 1.477 14.958 -1.0660 0.3303 -0.6445 - 1129CDL2 H2E 9551 13.821 1.630 15.065 -0.9206 -0.0418 3.5286 - 1129CDL2 C32 9552 12.711 2.010 15.213 0.1877 -0.0330 0.0231 - 1129CDL2 H32J 9553 12.757 1.909 15.207 -2.7036 -1.4030 1.0461 - 1129CDL2 O32 9554 12.625 2.014 15.326 0.1156 0.3945 -0.0395 - 1129CDL2 CC1 9555 12.656 1.935 15.429 -0.1141 0.3613 0.0013 - 1129CDL2 OC1 9556 12.766 1.884 15.444 -0.3875 -0.3366 -0.4200 - 1129CDL2 CC2 9557 12.533 1.911 15.515 -0.2631 0.1617 -0.2497 - 1129CDL2 H2R 9558 12.454 1.979 15.476 0.9349 1.5544 -0.2310 - 1129CDL2 H2S 9559 12.496 1.807 15.523 -1.2754 0.4974 -0.4673 - 1129CDL2 C33 9560 12.835 2.100 15.230 -0.2193 0.5420 -0.0196 - 1129CDL2 H33J 9561 12.870 2.088 15.334 0.5913 -1.9138 -0.5384 - 1129CDL2 H33K 9562 12.794 2.202 15.223 0.9209 1.0035 -0.0406 - 1129CDL2 O33 9563 12.934 2.064 15.132 0.1550 0.1542 0.4956 - 1129CDL2 CD1 9564 13.025 2.157 15.103 0.4527 -0.3490 -0.1599 - 1129CDL2 OD1 9565 13.104 2.157 15.010 0.6039 0.0802 -0.0360 - 1129CDL2 CD2 9566 13.029 2.267 15.209 0.5444 -0.1892 -0.3359 - 1129CDL2 H2X 9567 12.945 2.339 15.213 2.1397 1.6257 0.4653 - 1129CDL2 H2Y 9568 13.032 2.220 15.310 -0.7168 1.1750 0.3314 - 1129CDL2 CA3 9569 13.442 1.785 15.410 0.0339 0.6661 -0.0953 - 1129CDL2 H3A 9570 13.488 1.864 15.346 -1.8498 0.6557 -1.4836 - 1129CDL2 H3B 9571 13.501 1.693 15.390 1.2357 1.0035 1.9140 - 1129CDL2 CA4 9572 13.465 1.813 15.558 0.1615 -0.5078 0.1098 - 1129CDL2 H4A 9573 13.419 1.908 15.592 1.6981 -0.3744 1.8604 - 1129CDL2 H4B 9574 13.425 1.724 15.612 1.7690 -1.4669 -0.2689 - 1129CDL2 CA5 9575 13.614 1.816 15.592 0.2393 0.1159 -0.3149 - 1129CDL2 H5A 9576 13.663 1.719 15.568 0.0773 -0.3456 1.2381 - 1129CDL2 H5B 9577 13.663 1.902 15.540 -2.9165 1.8442 -0.4492 - 1129CDL2 CA6 9578 13.632 1.830 15.743 -0.2320 0.4309 -0.2823 - 1129CDL2 H6A 9579 13.602 1.933 15.772 -0.6190 -0.2495 1.7505 - 1129CDL2 H6B 9580 13.562 1.760 15.794 0.4530 1.1158 1.6147 - 1129CDL2 CA7 9581 13.768 1.799 15.805 -0.4289 0.3516 0.1284 - 1129CDL2 H7A 9582 13.836 1.885 15.790 -0.8898 1.0730 2.1244 - 1129CDL2 H7B 9583 13.806 1.706 15.757 -0.2096 1.3406 -1.5939 - 1129CDL2 CA8 9584 13.766 1.758 15.953 -0.5621 0.3106 0.1136 - 1129CDL2 H8A 9585 13.871 1.731 15.975 -0.3874 1.4273 0.6465 - 1129CDL2 H8B 9586 13.695 1.673 15.953 1.2752 -1.2206 -1.2335 - 1129CDL2 CA9 9587 13.713 1.867 16.042 0.0527 0.8367 -0.1523 - 1129CDL2 H9A 9588 13.611 1.894 16.013 -0.3066 1.5222 1.7324 - 1129CDL2 CA10 9589 13.774 1.928 16.145 0.1462 0.7103 -0.1416 - 1129CDL2 H10A 9590 13.725 2.018 16.184 1.1965 1.6071 -0.9064 - 1129CDL2 CA11 9591 13.915 1.901 16.190 -0.1545 -0.3717 0.1522 - 1129CDL2 H11A 9592 13.918 1.856 16.292 -0.2878 -0.0702 0.2967 - 1129CDL2 H11B 9593 13.967 1.823 16.130 0.4425 0.5072 -0.4400 - 1129CDL2 CA12 9594 14.009 2.020 16.177 -0.3417 -0.1587 0.8854 - 1129CDL2 H12A 9595 13.958 2.102 16.232 1.6667 2.4488 -1.1208 - 1129CDL2 H12B 9596 14.033 2.060 16.076 -1.3808 1.6756 1.3603 - 1129CDL2 CA13 9597 14.147 1.991 16.238 -0.1208 0.2263 0.5997 - 1129CDL2 H13A 9598 14.195 1.905 16.186 -2.1251 -0.3818 -0.2677 - 1129CDL2 H13B 9599 14.128 1.952 16.340 -0.8299 -0.8649 0.0728 - 1129CDL2 CA14 9600 14.238 2.113 16.240 0.0819 0.0736 0.3377 - 1129CDL2 H14A 9601 14.184 2.205 16.272 -2.7367 -1.6718 0.5792 - 1129CDL2 H14B 9602 14.324 2.099 16.310 -0.6571 2.2278 1.6764 - 1129CDL2 CA15 9603 14.307 2.143 16.106 -0.1022 -0.0428 0.1990 - 1129CDL2 H15A 9604 14.373 2.059 16.074 -1.4751 -1.0756 0.0796 - 1129CDL2 H15B 9605 14.225 2.153 16.032 0.9510 0.6532 -0.8566 - 1129CDL2 CA16 9606 14.392 2.270 16.111 0.1895 -0.2296 -0.2030 - 1129CDL2 H16A 9607 14.342 2.335 16.185 0.1438 -0.4399 -0.0546 - 1129CDL2 H16B 9608 14.491 2.251 16.156 0.5870 1.7322 -0.2416 - 1129CDL2 CA17 9609 14.392 2.341 15.975 -0.0033 0.2674 0.0625 - 1129CDL2 H17A 9610 14.284 2.358 15.956 -0.3078 -0.2314 1.3462 - 1129CDL2 H17B 9611 14.440 2.441 15.981 -1.9110 1.2659 -1.1988 - 1129CDL2 CA18 9612 14.443 2.264 15.854 0.6286 0.6914 0.0561 - 1129CDL2 H18A 9613 14.399 2.162 15.845 0.4773 0.6935 0.8093 - 1129CDL2 H18B 9614 14.432 2.322 15.761 -0.2223 1.3670 0.5836 - 1129CDL2 H18C 9615 14.552 2.241 15.860 0.4021 -0.9066 -1.6151 - 1129CDL2 CB3 9616 13.805 1.442 15.173 0.2087 -0.3653 -0.5215 - 1129CDL2 H3D 9617 13.724 1.456 15.248 0.5205 2.5529 -0.6881 - 1129CDL2 H3E 9618 13.794 1.334 15.152 -0.8121 -0.1330 -1.2159 - 1129CDL2 CB4 9619 13.944 1.469 15.230 -0.1536 0.3101 0.0611 - 1129CDL2 H4D 9620 14.015 1.456 15.145 -1.7577 0.2793 -1.2791 - 1129CDL2 H4E 9621 13.956 1.574 15.264 1.8286 -0.3472 1.3655 - 1129CDL2 CB5 9622 13.969 1.375 15.347 -0.2190 -0.1883 -0.3258 - 1129CDL2 H5D 9623 13.882 1.372 15.415 -0.5937 1.5208 -0.7289 - 1129CDL2 H5E 9624 13.977 1.270 15.313 0.0426 -0.5788 0.9394 - 1129CDL2 CB6 9625 14.097 1.408 15.424 -0.7867 -0.1244 0.5949 - 1129CDL2 H6D 9626 14.184 1.402 15.354 -1.1637 0.0112 0.1218 - 1129CDL2 H6E 9627 14.096 1.509 15.470 -1.9222 -0.7946 2.0625 - 1129CDL2 CB7 9628 14.132 1.309 15.535 0.2566 -0.3059 0.1156 - 1129CDL2 H7D 9629 14.121 1.207 15.492 0.9099 -0.1494 -0.4227 - 1129CDL2 H7E 9630 14.237 1.318 15.569 0.3629 -2.6959 0.4494 - 1129CDL2 CB8 9631 14.036 1.326 15.653 0.4051 -0.2890 0.2267 - 1129CDL2 H8D 9632 14.035 1.226 15.701 0.9076 -0.4335 -0.0666 - 1129CDL2 H8E 9633 13.935 1.349 15.614 1.3160 -0.1633 -2.0764 - 1129CDL2 CB9 9634 14.067 1.432 15.754 0.2486 0.1872 -0.2167 - 1129CDL2 H9D 9635 14.056 1.533 15.712 0.6075 0.6135 0.7108 - 1129CDL2 CB10 9636 14.127 1.421 15.874 0.4525 0.1179 -0.3254 - 1129CDL2 H10D 9637 14.143 1.513 15.931 -3.3548 1.7249 -1.8303 - 1129CDL2 CB11 9638 14.159 1.293 15.946 -0.3200 -0.0218 -0.2372 - 1129CDL2 H11D 9639 14.154 1.205 15.877 1.6087 -0.5893 0.3499 - 1129CDL2 H11E 9640 14.265 1.288 15.976 -0.5841 -1.1854 0.5421 - 1129CDL2 CB12 9641 14.064 1.267 16.064 0.1278 0.4796 0.2266 - 1129CDL2 H12D 9642 13.959 1.273 16.029 0.6242 -3.6370 -1.9965 - 1129CDL2 H12E 9643 14.080 1.348 16.139 -1.2861 -0.5469 1.6239 - 1129CDL2 CB13 9644 14.093 1.143 16.148 -0.0846 -0.2378 -0.7491 - 1129CDL2 H13D 9645 14.203 1.125 16.154 -0.3717 -1.7130 0.0825 - 1129CDL2 H13E 9646 14.047 1.052 16.104 0.3734 -0.7870 -0.1196 - 1129CDL2 CB14 9647 14.039 1.151 16.291 0.0883 0.2374 -0.7164 - 1129CDL2 H14D 9648 14.097 1.222 16.353 0.1434 -0.3799 -0.0502 - 1129CDL2 H14E 9649 13.934 1.186 16.281 0.5473 1.4614 -1.2502 - 1129CDL2 CB15 9650 14.039 1.009 16.348 -0.6991 0.4860 -0.0951 - 1129CDL2 H15D 9651 13.968 0.942 16.295 -0.7162 -0.0295 0.5568 - 1129CDL2 H15E 9652 14.142 0.970 16.334 -0.3105 1.6139 -0.3373 - 1129CDL2 CB16 9653 14.009 1.009 16.498 -0.3116 0.1665 -0.0153 - 1129CDL2 H16D 9654 14.098 1.058 16.544 0.8283 -1.7219 -0.2031 - 1129CDL2 H16E 9655 14.002 0.903 16.532 -0.1221 0.1686 0.0283 - 1129CDL2 CB17 9656 13.882 1.088 16.530 -0.4587 -0.0077 -0.1500 - 1129CDL2 H17D 9657 13.888 1.189 16.486 1.6545 -0.0278 0.0721 - 1129CDL2 H17E 9658 13.797 1.042 16.475 0.0815 0.5037 -1.4266 - 1129CDL2 CB18 9659 13.850 1.099 16.679 -0.2949 0.0822 -0.1396 - 1129CDL2 H18D 9660 13.769 1.172 16.702 -0.0522 0.6380 -1.0104 - 1129CDL2 H18E 9661 13.943 1.146 16.718 -0.2197 -0.5446 0.4310 - 1129CDL2 H18F 9662 13.830 1.002 16.729 -0.9451 0.7666 0.9357 - 1129CDL2 CC3 9663 12.563 1.966 15.655 -0.0433 -0.0692 -0.2069 - 1129CDL2 H3R 9664 12.618 2.062 15.642 0.5563 -0.6088 -1.8333 - 1129CDL2 H3S 9665 12.468 1.990 15.707 1.4664 0.8557 2.1161 - 1129CDL2 CC4 9666 12.631 1.873 15.755 0.7590 0.6083 -0.1181 - 1129CDL2 H4R 9667 12.571 1.779 15.754 0.5454 0.7476 -0.8145 - 1129CDL2 H4S 9668 12.736 1.862 15.720 2.0225 1.9956 3.2286 - 1129CDL2 CC5 9669 12.634 1.939 15.892 0.2958 0.1195 0.1352 - 1129CDL2 H5R 9670 12.529 1.945 15.930 0.1096 0.1053 -0.3946 - 1129CDL2 H5S 9671 12.686 2.036 15.877 2.4756 -1.1939 -0.6985 - 1129CDL2 CC6 9672 12.725 1.875 15.997 -0.0589 -0.3236 0.1662 - 1129CDL2 H6R 9673 12.822 1.840 15.956 0.9031 -0.6579 2.6917 - 1129CDL2 H6S 9674 12.676 1.782 16.035 0.6932 -0.3202 1.1350 - 1129CDL2 CC7 9675 12.776 1.962 16.113 0.1265 0.4808 -0.5125 - 1129CDL2 H7R 9676 12.814 2.055 16.066 0.5594 0.2628 -0.5994 - 1129CDL2 H7S 9677 12.855 1.900 16.160 0.3334 2.0798 1.2538 - 1129CDL2 CC8 9678 12.672 2.002 16.217 0.5977 -0.3792 0.2858 - 1129CDL2 H8R 9679 12.587 2.056 16.169 0.9790 3.0107 3.3679 - 1129CDL2 H8S 9680 12.627 1.914 16.268 0.9072 -0.8232 -0.2188 - 1129CDL2 CC9 9681 12.739 2.101 16.309 0.2105 0.2846 -0.1512 - 1129CDL2 H9R 9682 12.785 2.183 16.252 1.3153 -1.4549 -1.7754 - 1129CDL2 CC10 9683 12.769 2.088 16.439 0.4252 0.0366 -0.2217 - 1129CDL2 H10R 9684 12.821 2.170 16.492 0.6990 -0.9276 0.9936 - 1129CDL2 CC11 9685 12.739 1.973 16.530 0.8877 0.2643 0.2285 - 1129CDL2 H11R 9686 12.828 1.931 16.582 -0.3219 -3.1337 -0.3946 - 1129CDL2 H11S 9687 12.703 1.880 16.480 -0.6201 1.5664 -1.0964 - 1129CDL2 CC12 9688 12.620 2.004 16.620 -0.0609 -0.2148 -0.8434 - 1129CDL2 H12R 9689 12.536 2.047 16.563 1.1448 0.0549 -2.3987 - 1129CDL2 H12S 9690 12.645 2.086 16.691 0.5392 -0.6914 -0.5105 - 1129CDL2 CC13 9691 12.573 1.884 16.702 -0.1406 0.8385 0.6412 - 1129CDL2 H13R 9692 12.583 1.793 16.639 0.0529 -0.9424 3.2222 - 1129CDL2 H13S 9693 12.642 1.867 16.788 2.7606 0.3997 -1.7421 - 1129CDL2 CC14 9694 12.430 1.904 16.753 -0.2964 0.3339 0.4288 - 1129CDL2 H14R 9695 12.422 2.002 16.806 -2.1134 0.8760 -0.8225 - 1129CDL2 H14S 9696 12.367 1.902 16.661 -0.8225 -1.6004 0.8312 - 1129CDL2 CC15 9697 12.384 1.796 16.850 -0.0755 -0.2068 -0.0632 - 1129CDL2 H15R 9698 12.443 1.808 16.943 -2.2204 -2.2051 1.5518 - 1129CDL2 H15S 9699 12.391 1.694 16.806 0.7806 -1.4435 2.9528 - 1129CDL2 CC16 9700 12.234 1.795 16.879 -0.0576 -0.0189 0.0388 - 1129CDL2 H16R 9701 12.195 1.715 16.946 1.1876 2.5486 3.9030 - 1129CDL2 H16S 9702 12.178 1.774 16.785 -0.2028 -0.4071 0.2234 - 1129CDL2 CC17 9703 12.172 1.910 16.959 -0.3533 0.1957 -0.4938 - 1129CDL2 H17R 9704 12.191 2.002 16.898 -0.1071 -0.7463 -1.8362 - 1129CDL2 H17S 9705 12.229 1.928 17.053 1.5122 0.4054 -1.6606 - 1129CDL2 CC18 9706 12.027 1.894 17.003 -0.1785 0.0007 -0.0051 - 1129CDL2 H18R 9707 11.989 1.962 17.082 -0.6576 0.2925 -0.4808 - 1129CDL2 H18S 9708 12.008 1.787 17.028 -0.8407 0.0534 -0.2789 - 1129CDL2 H18T 9709 11.957 1.917 16.920 -1.3234 -3.5640 -0.0430 - 1129CDL2 CD3 9710 13.162 2.342 15.203 0.0404 0.7021 -0.5163 - 1129CDL2 H3X 9711 13.175 2.403 15.111 1.3379 0.6832 -0.3585 - 1129CDL2 H3Y 9712 13.249 2.273 15.205 -1.2034 -0.7856 3.8951 - 1129CDL2 CD4 9713 13.171 2.445 15.316 0.0695 0.1678 -0.0234 - 1129CDL2 H4X 9714 13.075 2.500 15.328 -0.3572 -0.2521 -1.5301 - 1129CDL2 H4Y 9715 13.247 2.523 15.290 1.2696 -0.9011 0.2476 - 1129CDL2 CD5 9716 13.219 2.384 15.448 -0.1244 -0.3784 -0.2045 - 1129CDL2 H5X 9717 13.308 2.320 15.429 -0.0422 -0.9665 2.2456 - 1129CDL2 H5Y 9718 13.136 2.316 15.473 -1.1730 -0.2285 -3.2027 - 1129CDL2 CD6 9719 13.241 2.489 15.558 -0.5029 -0.1431 -0.3495 - 1129CDL2 H6X 9720 13.340 2.537 15.549 -1.1946 1.2330 -0.5306 - 1129CDL2 H6Y 9721 13.250 2.431 15.652 0.5985 -1.6583 -1.3670 - 1129CDL2 CD7 9722 13.136 2.599 15.574 0.0024 0.2729 0.1036 - 1129CDL2 H7X 9723 13.142 2.669 15.488 1.2701 -0.0662 -0.0779 - 1129CDL2 H7Y 9724 13.035 2.553 15.561 1.0315 -2.0103 0.0932 - 1129CDL2 CD8 9725 13.142 2.675 15.706 -0.6437 0.2307 0.1612 - 1129CDL2 H8X 9726 13.086 2.768 15.683 0.3887 1.7810 3.8461 - 1129CDL2 H8Y 9727 13.083 2.621 15.783 -0.4256 -1.7414 -1.0490 - 1129CDL2 CD9 9728 13.282 2.704 15.753 -0.7712 0.4132 0.4632 - 1129CDL2 H9X 9729 13.342 2.611 15.761 0.4668 1.1570 -0.2597 - 1129CDL2 CD10 9730 13.340 2.823 15.773 0.3516 -0.0516 -0.0924 - 1129CDL2 H10X 9731 13.446 2.814 15.803 0.4135 1.0648 0.0512 - 1129CDL2 CD11 9732 13.285 2.961 15.756 0.9206 0.1671 -0.1618 - 1129CDL2 H11X 9733 13.175 2.962 15.742 1.0763 -0.9661 -1.5683 - 1129CDL2 H11Y 9734 13.329 3.010 15.666 2.1584 -0.5815 0.0292 - 1129CDL2 CD12 9735 13.303 3.058 15.873 0.2017 -0.3297 0.3521 - 1129CDL2 H12X 9736 13.412 3.067 15.892 0.5941 -1.1997 -1.5131 - 1129CDL2 H12Y 9737 13.251 3.024 15.965 0.0728 -0.1362 0.3535 - 1129CDL2 CD13 9738 13.261 3.200 15.834 -0.1135 -0.5055 0.0516 - 1129CDL2 H13X 9739 13.180 3.200 15.758 0.1508 -1.8251 -0.2315 - 1129CDL2 H13Y 9740 13.343 3.248 15.776 -0.2448 0.1633 0.4225 - 1129CDL2 CD14 9741 13.230 3.286 15.957 -0.1050 -0.6439 0.1574 - 1129CDL2 H14X 9742 13.158 3.240 16.028 -1.7457 0.6403 -0.6528 - 1129CDL2 H14Y 9743 13.187 3.384 15.925 1.4870 0.2516 0.7167 - 1129CDL2 CD15 9744 13.348 3.319 16.048 -0.0146 -0.2992 -0.0648 - 1129CDL2 H15X 9745 13.431 3.366 15.990 0.9182 -0.2330 1.3265 - 1129CDL2 H15Y 9746 13.378 3.222 16.093 1.1064 -0.7745 -1.8033 - 1129CDL2 CD16 9747 13.310 3.405 16.168 -0.1681 -0.5853 0.0786 - 1129CDL2 H16X 9748 13.313 3.511 16.133 -0.4048 -0.8348 -0.7049 - 1129CDL2 H16Y 9749 13.209 3.384 16.208 0.1870 0.8073 1.7161 - 1129CDL2 CD17 9750 13.416 3.389 16.278 -0.7971 0.1331 0.7937 - 1129CDL2 H17X 9751 13.518 3.399 16.237 -0.8751 -0.8834 0.3237 - 1129CDL2 H17Y 9752 13.417 3.287 16.322 0.2786 0.3751 1.2996 - 1129CDL2 CD18 9753 13.409 3.500 16.383 -0.5379 0.6204 0.2926 - 1129CDL2 H18X 9754 13.412 3.604 16.343 -0.8136 0.5186 0.0114 - 1129CDL2 H18Y 9755 13.314 3.491 16.440 0.2748 0.9339 1.6967 - 1129CDL2 H18Z 9756 13.490 3.485 16.457 -1.9342 1.3301 1.9642 - 1130CDL2 C3 9757 3.994 3.578 12.826 -0.3211 0.6029 0.0955 - 1130CDL2 HG31 9758 3.909 3.560 12.895 -0.2845 1.1391 0.2769 - 1130CDL2 HG32 9759 3.951 3.617 12.731 0.1459 -0.7460 -0.6722 - 1130CDL2 P3 9760 4.040 3.814 12.899 0.3752 -0.2501 0.3318 - 1130CDL2 OP33 9761 4.013 3.872 12.765 1.0566 -0.9136 -0.0913 - 1130CDL2 OP34 9762 4.128 3.892 12.988 0.2621 0.4534 -0.1625 - 1130CDL2 OP31 9763 4.090 3.663 12.890 0.3845 -0.2369 0.1566 - 1130CDL2 OP32 9764 3.900 3.798 12.975 0.1159 -0.3009 -0.1551 - 1130CDL2 C31 9765 3.892 3.772 13.115 0.2531 0.0910 -0.0747 - 1130CDL2 H31J 9766 3.840 3.674 13.124 0.3304 0.1566 1.0966 - 1130CDL2 H31K 9767 3.992 3.755 13.161 0.0593 2.2177 1.1497 - 1130CDL2 C2 9768 4.056 3.442 12.787 -0.5214 0.6787 -0.4882 - 1130CDL2 HG22 9769 4.122 3.406 12.869 -0.5245 1.0957 -0.3022 - 1130CDL2 OG12 9770 4.137 3.453 12.671 0.4896 0.1320 0.1694 - 1130CDL2 HO12 9771 4.195 3.526 12.694 2.2334 -0.6383 -1.7927 - 1130CDL2 C1 9772 3.949 3.335 12.763 -0.0639 0.1814 -0.3022 - 1130CDL2 HG11 9773 3.890 3.380 12.681 0.6556 0.6425 -0.5574 - 1130CDL2 HG12 9774 4.005 3.246 12.724 1.4880 0.5771 1.0042 - 1130CDL2 P1 9775 3.724 3.313 12.882 0.0064 0.1868 -0.1033 - 1130CDL2 OP13 9776 3.672 3.197 12.806 0.2182 0.1038 -0.1207 - 1130CDL2 OP14 9777 3.686 3.450 12.842 -0.1492 0.0510 -0.4133 - 1130CDL2 OP11 9778 3.883 3.310 12.888 0.0145 0.3532 -0.2222 - 1130CDL2 OP12 9779 3.688 3.295 13.037 0.1591 0.2575 -0.0548 - 1130CDL2 C11 9780 3.792 3.276 13.134 0.2211 -0.3366 -0.2338 - 1130CDL2 H11J 9781 3.840 3.177 13.117 -0.4823 -0.5806 -0.8054 - 1130CDL2 H11K 9782 3.872 3.350 13.115 0.1984 -0.6476 -1.5879 - 1130CDL2 C12 9783 3.739 3.279 13.279 0.1041 -0.0743 -0.2854 - 1130CDL2 H12J 9784 3.833 3.307 13.332 0.1139 -2.2228 0.8283 - 1130CDL2 O12 9785 3.693 3.150 13.318 -0.1085 0.0228 -0.2174 - 1130CDL2 CA1 9786 3.570 3.105 13.295 0.0896 -0.3628 -0.5364 - 1130CDL2 OA1 9787 3.481 3.158 13.231 -0.2744 0.1681 0.4111 - 1130CDL2 CA2 9788 3.548 2.968 13.359 0.3732 -0.1322 0.0618 - 1130CDL2 H2A 9789 3.485 2.917 13.283 -0.0734 2.1929 -1.1540 - 1130CDL2 H2B 9790 3.648 2.919 13.361 0.2437 -0.3969 -0.0856 - 1130CDL2 C13 9791 3.637 3.388 13.316 0.1645 -0.1327 0.0479 - 1130CDL2 H13J 9792 3.685 3.477 13.271 0.7002 0.0533 0.9738 - 1130CDL2 H13K 9793 3.538 3.366 13.271 0.6716 0.5936 -1.4134 - 1130CDL2 O13 9794 3.629 3.401 13.459 0.1031 -0.3404 0.0643 - 1130CDL2 CB1 9795 3.723 3.484 13.505 0.2428 -0.3361 -0.2255 - 1130CDL2 OB1 9796 3.828 3.521 13.455 0.5235 -0.5230 0.2321 - 1130CDL2 CB2 9797 3.690 3.532 13.645 0.6425 0.4621 -0.4056 - 1130CDL2 H2D 9798 3.579 3.531 13.643 0.6327 -0.1677 0.1029 - 1130CDL2 H2E 9799 3.732 3.458 13.717 -2.3474 1.2753 2.2079 - 1130CDL2 C32 9800 3.828 3.886 13.196 0.2582 0.0019 0.0453 - 1130CDL2 H32J 9801 3.718 3.875 13.184 0.6794 -2.5520 -1.3968 - 1130CDL2 O32 9802 3.860 3.882 13.336 0.0108 -0.1071 0.1029 - 1130CDL2 CC1 9803 3.978 3.926 13.382 -0.0471 -0.4091 0.5384 - 1130CDL2 OC1 9804 4.072 3.945 13.308 -0.0704 -0.4093 0.5090 - 1130CDL2 CC2 9805 3.964 3.958 13.530 -0.7337 0.5586 0.2711 - 1130CDL2 H2R 9806 3.929 4.064 13.536 -0.7580 0.4837 1.4382 - 1130CDL2 H2S 9807 3.889 3.885 13.566 -1.0416 0.5338 -0.4268 - 1130CDL2 C33 9808 3.844 4.027 13.136 0.4904 0.1497 0.4444 - 1130CDL2 H33J 9809 3.951 4.049 13.118 1.0749 -2.4567 0.7334 - 1130CDL2 H33K 9810 3.796 4.023 13.036 2.1491 -0.9631 -0.3126 - 1130CDL2 O33 9811 3.766 4.124 13.206 0.0750 -0.1301 0.3775 - 1130CDL2 CD1 9812 3.824 4.236 13.250 -0.0788 0.1279 -0.0672 - 1130CDL2 OD1 9813 3.942 4.265 13.238 -0.0547 0.1244 0.1707 - 1130CDL2 CD2 9814 3.723 4.326 13.320 -0.0395 -0.0052 0.1550 - 1130CDL2 H2X 9815 3.692 4.411 13.256 0.0102 0.4534 0.7345 - 1130CDL2 H2Y 9816 3.636 4.263 13.347 -2.0189 2.2379 -1.0161 - 1130CDL2 CA3 9817 3.490 2.969 13.500 0.2175 -0.2049 -0.0070 - 1130CDL2 H3A 9818 3.387 3.009 13.503 0.7837 1.2792 -0.6263 - 1130CDL2 H3B 9819 3.490 2.864 13.536 -3.4448 0.1325 1.0161 - 1130CDL2 CA4 9820 3.569 3.057 13.597 0.0104 -0.0661 0.0414 - 1130CDL2 H4A 9821 3.574 3.162 13.563 -1.4423 -0.4378 -1.2911 - 1130CDL2 H4B 9822 3.675 3.023 13.608 0.5498 1.2411 -1.2635 - 1130CDL2 CA5 9823 3.504 3.047 13.735 0.1907 -0.4565 0.1017 - 1130CDL2 H5A 9824 3.394 3.058 13.724 0.4808 2.4106 0.0642 - 1130CDL2 H5B 9825 3.531 2.950 13.781 -0.6438 -0.7222 0.0459 - 1130CDL2 CA6 9826 3.557 3.153 13.831 -0.5774 -0.0197 0.0433 - 1130CDL2 H6A 9827 3.668 3.148 13.824 -0.5989 -0.8003 0.2042 - 1130CDL2 H6B 9828 3.533 3.121 13.935 0.5639 0.5209 0.4795 - 1130CDL2 CA7 9829 3.496 3.292 13.812 -0.0399 0.1245 -0.5848 - 1130CDL2 H7A 9830 3.505 3.321 13.705 2.5573 -3.3714 -1.3266 - 1130CDL2 H7B 9831 3.561 3.361 13.870 -2.6290 1.9004 0.1936 - 1130CDL2 CA8 9832 3.354 3.296 13.868 0.2030 -0.1344 0.0493 - 1130CDL2 H8A 9833 3.362 3.258 13.972 2.0790 1.3740 0.4651 - 1130CDL2 H8B 9834 3.298 3.222 13.807 0.5008 -1.2128 1.0709 - 1130CDL2 CA9 9835 3.284 3.429 13.872 0.5568 0.0420 0.3506 - 1130CDL2 H9A 9836 3.286 3.500 13.787 0.0638 1.2649 1.3626 - 1130CDL2 CA10 9837 3.230 3.498 13.973 -0.2108 0.0604 -0.0736 - 1130CDL2 H10A 9838 3.180 3.592 13.947 -1.4404 -0.8404 -0.9824 - 1130CDL2 CA11 9839 3.209 3.447 14.113 0.8390 0.2081 0.1336 - 1130CDL2 H11A 9840 3.275 3.361 14.139 0.9127 0.7548 1.7528 - 1130CDL2 H11B 9841 3.112 3.396 14.129 1.2685 -0.3227 1.0919 - 1130CDL2 CA12 9842 3.230 3.555 14.219 -0.0347 0.8077 -0.2964 - 1130CDL2 H12A 9843 3.158 3.638 14.201 -0.6963 0.7392 2.0575 - 1130CDL2 H12B 9844 3.331 3.600 14.211 0.4120 -0.2022 -0.4040 - 1130CDL2 CA13 9845 3.202 3.497 14.358 -0.0857 0.0040 -0.6506 - 1130CDL2 H13A 9846 3.174 3.602 14.379 -1.3614 -0.6247 0.7500 - 1130CDL2 H13B 9847 3.296 3.439 14.346 0.8436 1.3138 0.4327 - 1130CDL2 CA14 9848 3.280 3.523 14.487 0.0470 -0.0246 -0.7251 - 1130CDL2 H14A 9849 3.225 3.582 14.563 1.8506 -0.2123 0.7331 - 1130CDL2 H14B 9850 3.369 3.585 14.464 -0.1177 0.4716 -0.0215 - 1130CDL2 CA15 9851 3.328 3.400 14.564 -0.1124 0.4314 0.1067 - 1130CDL2 H15A 9852 3.412 3.345 14.517 -0.0528 1.4416 -0.9717 - 1130CDL2 H15B 9853 3.367 3.427 14.664 -1.2413 -0.8466 0.9051 - 1130CDL2 CA16 9854 3.220 3.298 14.602 -0.0331 0.4505 0.3813 - 1130CDL2 H16A 9855 3.133 3.354 14.642 0.2868 1.2672 -0.0568 - 1130CDL2 H16B 9856 3.199 3.244 14.508 0.1096 -1.8419 1.6478 - 1130CDL2 CA17 9857 3.259 3.201 14.714 -0.2081 -0.3923 -0.2912 - 1130CDL2 H17A 9858 3.352 3.144 14.695 -1.0969 -1.9170 -0.0240 - 1130CDL2 H17B 9859 3.278 3.258 14.808 0.7172 -0.1077 -0.6556 - 1130CDL2 CA18 9860 3.146 3.100 14.731 -0.3853 -0.1834 -0.2235 - 1130CDL2 H18A 9861 3.177 3.036 14.817 1.1746 0.0689 -0.5971 - 1130CDL2 H18B 9862 3.143 3.048 14.634 -0.5155 -0.3676 -0.1195 - 1130CDL2 H18C 9863 3.052 3.157 14.749 -0.0546 0.2726 0.0677 - 1130CDL2 CB3 9864 3.750 3.666 13.688 0.6578 0.4099 -0.2677 - 1130CDL2 H3D 9865 3.712 3.750 13.626 0.4411 0.1757 -0.4479 - 1130CDL2 H3E 9866 3.859 3.654 13.671 0.2076 -0.0646 -2.8301 - 1130CDL2 CB4 9867 3.727 3.696 13.836 -0.4849 0.0537 -0.3619 - 1130CDL2 H4D 9868 3.798 3.776 13.867 0.5347 -1.6911 1.8238 - 1130CDL2 H4E 9869 3.755 3.610 13.900 -1.6771 -1.0705 -1.3862 - 1130CDL2 CB5 9870 3.582 3.737 13.861 -0.5733 -0.2855 -0.3169 - 1130CDL2 H5D 9871 3.508 3.654 13.851 -0.6434 -0.3009 0.3206 - 1130CDL2 H5E 9872 3.552 3.814 13.788 0.9732 -0.4745 -1.1385 - 1130CDL2 CB6 9873 3.575 3.798 14.001 0.4264 0.0528 -0.4223 - 1130CDL2 H6D 9874 3.648 3.881 14.015 -1.2260 1.5887 -0.8577 - 1130CDL2 H6E 9875 3.594 3.715 14.072 0.8247 1.5997 1.2873 - 1130CDL2 CB7 9876 3.433 3.853 14.018 0.5857 0.3906 -0.1651 - 1130CDL2 H7D 9877 3.366 3.765 14.027 -0.9721 1.6305 0.3890 - 1130CDL2 H7E 9878 3.407 3.914 13.930 1.0653 1.1875 0.2481 - 1130CDL2 CB8 9879 3.417 3.933 14.147 0.1214 0.0959 -0.0359 - 1130CDL2 H8D 9880 3.471 4.030 14.141 0.1979 -0.0508 -1.7740 - 1130CDL2 H8E 9881 3.311 3.964 14.153 -0.2628 -1.3563 0.5542 - 1130CDL2 CB9 9882 3.457 3.854 14.268 0.5452 0.1995 -0.1099 - 1130CDL2 H9D 9883 3.509 3.760 14.247 1.2971 0.5117 0.3637 - 1130CDL2 CB10 9884 3.413 3.865 14.395 -0.5539 -0.2326 -0.4457 - 1130CDL2 H10D 9885 3.445 3.798 14.476 -2.6723 2.9535 3.0543 - 1130CDL2 CB11 9886 3.325 3.974 14.447 -0.5136 -0.2382 -0.3719 - 1130CDL2 H11D 9887 3.259 4.021 14.370 2.1345 2.5294 -0.9619 - 1130CDL2 H11E 9888 3.371 4.053 14.511 -1.8474 -1.3937 2.0107 - 1130CDL2 CB12 9889 3.227 3.914 14.548 -1.0469 0.1378 -0.6551 - 1130CDL2 H12D 9890 3.271 3.888 14.646 -3.9583 -1.9415 0.0933 - 1130CDL2 H12E 9891 3.178 3.818 14.521 3.5086 -1.9526 -1.5932 - 1130CDL2 CB13 9892 3.120 4.018 14.582 -0.4623 0.4613 0.1947 - 1130CDL2 H13D 9893 3.053 3.996 14.496 -0.8360 -1.7663 1.0447 - 1130CDL2 H13E 9894 3.179 4.111 14.574 2.0466 -1.2521 -1.2675 - 1130CDL2 CB14 9895 3.044 3.977 14.708 0.1966 -0.2588 0.3619 - 1130CDL2 H14D 9896 3.025 3.869 14.694 -3.6780 0.2559 1.6218 - 1130CDL2 H14E 9897 3.093 3.982 14.808 -2.1958 -0.0284 1.5357 - 1130CDL2 CB15 9898 2.911 4.048 14.733 0.5066 0.2956 0.4590 - 1130CDL2 H15D 9899 2.854 4.032 14.639 -1.8726 -0.3003 1.9819 - 1130CDL2 H15E 9900 2.933 4.156 14.724 2.3743 -0.5065 -5.0034 - 1130CDL2 CB16 9901 2.849 4.023 14.871 -0.2106 0.2456 0.1247 - 1130CDL2 H16D 9902 2.924 4.044 14.950 -1.1076 0.2637 0.9702 - 1130CDL2 H16E 9903 2.840 3.914 14.889 3.2673 -0.6471 -3.3250 - 1130CDL2 CB17 9904 2.724 4.110 14.889 -0.5370 -0.0983 -0.4475 - 1130CDL2 H17D 9905 2.734 4.221 14.885 2.1528 -0.3730 -1.7813 - 1130CDL2 H17E 9906 2.663 4.082 14.801 -5.9366 2.6300 2.3788 - 1130CDL2 CB18 9907 2.660 4.090 15.026 -0.4340 0.1798 -0.3624 - 1130CDL2 H18D 9908 2.650 3.980 15.036 2.4929 -0.0420 -0.0299 - 1130CDL2 H18E 9909 2.557 4.130 15.011 -0.6890 0.1140 1.1886 - 1130CDL2 H18F 9910 2.707 4.155 15.103 0.8126 2.8962 -3.3725 - 1130CDL2 CC3 9911 4.093 3.942 13.611 -0.6407 0.0115 0.0070 - 1130CDL2 H3R 9912 4.141 3.845 13.587 -2.2266 -0.5946 -0.7278 - 1130CDL2 H3S 9913 4.167 4.024 13.593 -1.4150 0.5601 -0.6660 - 1130CDL2 CC4 9914 4.057 3.934 13.759 -1.2160 -0.3172 -0.1478 - 1130CDL2 H4R 9915 4.149 3.924 13.820 -0.1538 -1.2716 -1.9182 - 1130CDL2 H4S 9916 3.986 3.849 13.773 -2.4684 0.5335 -1.2864 - 1130CDL2 CC5 9917 3.999 4.061 13.823 -0.3617 0.0892 -0.1788 - 1130CDL2 H5R 9918 3.917 4.093 13.755 -0.5014 1.2714 0.5507 - 1130CDL2 H5S 9919 3.954 4.033 13.921 0.1692 1.0769 0.3523 - 1130CDL2 CC6 9920 4.093 4.181 13.835 0.3262 -0.5283 0.6909 - 1130CDL2 H6R 9921 4.175 4.163 13.907 0.8273 1.1757 0.5588 - 1130CDL2 H6S 9922 4.141 4.205 13.738 0.0651 0.3600 0.7792 - 1130CDL2 CC7 9923 4.030 4.315 13.876 0.0936 -0.2717 -0.5094 - 1130CDL2 H7R 9924 4.039 4.384 13.790 0.7018 -1.0455 -1.0600 - 1130CDL2 H7S 9925 3.921 4.299 13.896 0.2972 1.0291 1.6104 - 1130CDL2 CC8 9926 4.102 4.378 13.995 -0.3457 -0.0400 -0.3515 - 1130CDL2 H8R 9927 4.096 4.306 14.079 -1.0076 1.4444 0.8659 - 1130CDL2 H8S 9928 4.210 4.388 13.971 -0.5184 1.2423 -0.5436 - 1130CDL2 CC9 9929 4.051 4.509 14.048 0.5776 0.3371 -0.3848 - 1130CDL2 H9R 9930 3.943 4.515 14.071 1.0472 2.6570 1.1157 - 1130CDL2 CC10 9931 4.127 4.616 14.071 0.1506 0.3914 0.7999 - 1130CDL2 H10R 9932 4.076 4.703 14.115 -0.2236 -0.0073 1.1522 - 1130CDL2 CC11 9933 4.275 4.629 14.048 0.0644 -0.0651 -0.0251 - 1130CDL2 H11R 9934 4.323 4.531 14.071 -0.5405 0.5446 3.7610 - 1130CDL2 H11S 9935 4.298 4.668 13.946 -0.9661 -0.8092 -0.5494 - 1130CDL2 CC12 9936 4.336 4.726 14.149 -0.2141 0.3780 -0.2807 - 1130CDL2 H12R 9937 4.328 4.687 14.253 0.4149 1.2392 0.0935 - 1130CDL2 H12S 9938 4.282 4.822 14.155 -0.1252 0.5254 -1.8246 - 1130CDL2 CC13 9939 4.483 4.758 14.119 -0.1831 0.3642 -0.1470 - 1130CDL2 H13R 9940 4.499 4.790 14.014 -0.5788 1.8608 0.2470 - 1130CDL2 H13S 9941 4.539 4.663 14.131 0.5657 0.7678 -0.4760 - 1130CDL2 CC14 9942 4.539 4.862 14.216 0.5911 0.3151 -0.5442 - 1130CDL2 H14R 9943 4.643 4.887 14.184 0.6980 -2.1086 -2.0715 - 1130CDL2 H14S 9944 4.488 4.959 14.198 -0.9005 -0.5636 -0.9957 - 1130CDL2 CC15 9945 4.536 4.835 14.366 0.1039 0.3194 -0.5535 - 1130CDL2 H15R 9946 4.437 4.816 14.412 0.2238 -1.0345 -0.8376 - 1130CDL2 H15S 9947 4.567 4.933 14.409 -0.0824 0.3753 -0.5480 - 1130CDL2 CC16 9948 4.642 4.733 14.409 -0.3252 0.0959 -0.0211 - 1130CDL2 H16R 9949 4.609 4.637 14.364 0.3181 -0.4754 0.7342 - 1130CDL2 H16S 9950 4.736 4.766 14.359 -0.2039 0.5792 0.5225 - 1130CDL2 CC17 9951 4.661 4.726 14.561 0.4132 0.6148 -0.0778 - 1130CDL2 H17R 9952 4.560 4.710 14.604 0.7371 -0.3520 0.3488 - 1130CDL2 H17S 9953 4.698 4.820 14.607 1.9599 0.2665 -0.5841 - 1130CDL2 CC18 9954 4.751 4.605 14.590 0.4727 0.5260 -0.6517 - 1130CDL2 H18R 9955 4.854 4.625 14.553 1.0685 -0.9125 0.2336 - 1130CDL2 H18S 9956 4.745 4.594 14.701 1.6231 0.1380 -0.6283 - 1130CDL2 H18T 9957 4.712 4.512 14.543 -1.7324 0.0546 2.0729 - 1130CDL2 CD3 9958 3.784 4.374 13.451 -0.2942 0.2580 0.1758 - 1130CDL2 H3X 9959 3.875 4.433 13.425 -1.1340 1.4889 -0.0143 - 1130CDL2 H3Y 9960 3.824 4.288 13.509 2.0231 1.8307 0.9886 - 1130CDL2 CD4 9961 3.694 4.462 13.538 -0.7400 -0.2480 0.2183 - 1130CDL2 H4X 9962 3.688 4.556 13.479 -3.4420 -0.0227 0.8329 - 1130CDL2 H4Y 9963 3.596 4.410 13.546 -0.5096 -0.7737 -0.3126 - 1130CDL2 CD5 9964 3.751 4.487 13.678 0.1895 0.6796 -0.3286 - 1130CDL2 H5X 9965 3.780 4.390 13.724 -0.4039 0.7193 0.1374 - 1130CDL2 H5Y 9966 3.836 4.554 13.657 0.6740 0.0746 -0.2928 - 1130CDL2 CD6 9967 3.662 4.568 13.773 -0.1922 -0.0622 -0.0367 - 1130CDL2 H6X 9968 3.624 4.661 13.726 1.8305 0.4222 -0.7409 - 1130CDL2 H6Y 9969 3.573 4.507 13.797 -1.4112 1.8129 0.2068 - 1130CDL2 CD7 9970 3.727 4.602 13.907 -0.0798 -0.0119 -0.1121 - 1130CDL2 H7X 9971 3.816 4.661 13.878 1.0525 -0.7327 1.8416 - 1130CDL2 H7Y 9972 3.760 4.510 13.961 -0.4315 0.5097 0.9976 - 1130CDL2 CD8 9973 3.627 4.679 13.994 0.0778 -0.1674 0.2033 - 1130CDL2 H8X 9974 3.551 4.604 14.023 0.2422 -0.6713 -0.6764 - 1130CDL2 H8Y 9975 3.567 4.745 13.928 1.8208 1.0288 -0.1867 - 1130CDL2 CD9 9976 3.701 4.745 14.107 0.3779 0.1409 -0.1636 - 1130CDL2 H9X 9977 3.804 4.776 14.083 0.7573 -0.5840 0.5129 - 1130CDL2 CD10 9978 3.660 4.761 14.234 -0.0030 -0.0713 -0.2654 - 1130CDL2 H10X 9979 3.561 4.721 14.260 0.4197 0.1143 1.6669 - 1130CDL2 CD11 9980 3.739 4.820 14.348 -0.0819 -0.2721 -0.0999 - 1130CDL2 H11X 9981 3.697 4.921 14.367 0.5385 0.4082 -2.2818 - 1130CDL2 H11Y 9982 3.846 4.828 14.318 0.0407 -0.5501 0.2570 - 1130CDL2 CD12 9983 3.732 4.752 14.485 0.2660 -0.1607 -0.0273 - 1130CDL2 H12X 9984 3.772 4.650 14.470 -1.1561 -0.5397 -1.2440 - 1130CDL2 H12Y 9985 3.626 4.729 14.510 0.9288 -0.0739 2.8841 - 1130CDL2 CD13 9986 3.810 4.811 14.603 0.1896 -0.1731 0.0353 - 1130CDL2 H13X 9987 3.783 4.918 14.591 0.8701 0.0255 0.2626 - 1130CDL2 H13Y 9988 3.916 4.809 14.570 0.2404 0.7726 0.1322 - 1130CDL2 CD14 9989 3.798 4.747 14.741 0.3693 -0.3385 -0.0361 - 1130CDL2 H14X 9990 3.802 4.637 14.723 -2.8666 -1.3267 5.0466 - 1130CDL2 H14Y 9991 3.879 4.789 14.805 -0.9628 1.7067 0.3110 - 1130CDL2 CD15 9992 3.660 4.762 14.805 0.4502 -0.0465 0.0711 - 1130CDL2 H15X 9993 3.575 4.723 14.746 0.1342 -0.0616 0.5385 - 1130CDL2 H15Y 9994 3.673 4.704 14.899 -0.2324 -0.2204 0.0644 - 1130CDL2 CD16 9995 3.642 4.904 14.860 0.1317 -0.3075 0.6464 - 1130CDL2 H16X 9996 3.737 4.934 14.910 0.6460 -1.6318 0.4762 - 1130CDL2 H16Y 9997 3.617 4.967 14.771 0.1480 -2.1228 -0.6515 - 1130CDL2 CD17 9998 3.526 4.922 14.957 -0.0147 0.5368 0.3193 - 1130CDL2 H17X 9999 3.430 4.896 14.906 0.4061 0.5271 -0.4711 - 1130CDL2 H17Y10000 3.542 4.855 15.044 0.6048 -0.3752 -0.4945 - 1130CDL2 CD1810001 3.501 5.067 14.998 -0.1581 0.7185 -0.3938 - 1130CDL2 H18X10002 3.411 5.075 15.062 -1.2038 -1.1001 -1.6297 - 1130CDL2 H18Y10003 3.484 5.134 14.912 0.5101 1.1375 -0.2014 - 1130CDL2 H18Z10004 3.591 5.102 15.053 -0.4680 0.5270 0.2257 - 1131CDL2 C310005 15.435 1.832 14.079 -0.8886 0.2184 -0.1740 - 1131CDL2 HG3110006 15.460 1.849 14.186 0.1620 0.2427 -0.4161 - 1131CDL2 HG3210007 15.333 1.874 14.063 -1.2171 -1.5396 -2.7845 - 1131CDL2 P310008 15.342 1.587 14.120 -0.0210 -0.1022 0.0266 - 1131CDL2 OP3310009 15.216 1.590 14.042 0.1134 -0.1533 -0.1897 - 1131CDL2 OP3410010 15.413 1.458 14.120 -0.0010 -0.0921 -0.1488 - 1131CDL2 OP3110011 15.433 1.693 14.043 -0.4229 0.1834 -0.0587 - 1131CDL2 OP3210012 15.307 1.636 14.268 -0.0600 -0.1629 0.0364 - 1131CDL2 C3110013 15.387 1.597 14.380 -0.1854 0.3500 0.3178 - 1131CDL2 H31J10014 15.422 1.492 14.373 -0.4863 0.2279 0.6357 - 1131CDL2 H31K10015 15.476 1.664 14.382 0.3498 -0.2552 -3.7700 - 1131CDL2 C210016 15.533 1.898 13.981 -0.0333 -0.1183 0.4676 - 1131CDL2 HG2210017 15.489 1.874 13.882 0.1874 1.3989 -0.0019 - 1131CDL2 OG1210018 15.525 2.040 13.994 0.2748 -0.0687 0.1194 - 1131CDL2 HO1210019 15.607 2.066 13.952 -0.9624 1.6274 -1.2341 - 1131CDL2 C110020 15.674 1.838 13.981 0.2143 0.4278 -0.2131 - 1131CDL2 HG1110021 15.673 1.735 13.940 -2.3726 -0.7888 2.8690 - 1131CDL2 HG1210022 15.712 1.842 14.086 1.5087 2.1941 -0.7431 - 1131CDL2 P110023 15.760 1.909 13.739 0.0078 -0.3442 -0.0203 - 1131CDL2 OP1310024 15.631 1.955 13.682 0.1528 -0.0608 -0.1354 - 1131CDL2 OP1410025 15.810 1.777 13.696 0.1249 -0.4039 0.2949 - 1131CDL2 OP1110026 15.760 1.917 13.899 -0.1087 0.9115 -0.0811 - 1131CDL2 OP1210027 15.868 2.016 13.688 -0.2485 0.0436 0.2409 - 1131CDL2 C1110028 15.865 2.144 13.751 -0.2521 -0.0351 0.4102 - 1131CDL2 H11J10029 15.763 2.172 13.783 -1.3475 -2.4509 -1.0165 - 1131CDL2 H11K10030 15.889 2.223 13.677 0.1272 -0.7429 -0.2215 - 1131CDL2 C1210031 15.970 2.162 13.863 -0.0248 -0.1287 0.2039 - 1131CDL2 H12J10032 15.941 2.092 13.943 -1.1706 2.8798 2.4489 - 1131CDL2 O1210033 15.974 2.298 13.907 0.2100 -0.0103 -0.1752 - 1131CDL2 CA110034 15.902 2.330 14.015 0.1496 0.1751 -0.2678 - 1131CDL2 OA110035 15.825 2.256 14.073 0.5450 0.2043 0.2977 - 1131CDL2 CA210036 15.944 2.465 14.071 -0.4761 0.2114 0.1107 - 1131CDL2 H2A10037 15.959 2.447 14.180 0.4863 -0.2183 -0.0983 - 1131CDL2 H2B10038 16.040 2.489 14.021 -0.3306 -3.4941 -1.4025 - 1131CDL2 C1310039 16.113 2.123 13.825 0.0536 -0.3403 0.7303 - 1131CDL2 H13J10040 16.150 2.155 13.726 -1.5375 0.8293 0.5207 - 1131CDL2 H13K10041 16.115 2.012 13.834 0.9281 -0.4965 -1.4428 - 1131CDL2 O1310042 16.204 2.170 13.925 -0.0188 0.1284 0.5722 - 1131CDL2 CB110043 16.303 2.253 13.890 -0.4783 0.4238 -0.0476 - 1131CDL2 OB110044 16.353 2.267 13.779 -0.4215 -0.3167 -0.1169 - 1131CDL2 CB210045 16.353 2.324 14.015 -0.0749 0.0142 0.0301 - 1131CDL2 H2D10046 16.328 2.431 13.994 -2.7496 -0.8717 -1.2750 - 1131CDL2 H2E10047 16.463 2.309 14.013 -0.0981 -0.1246 -0.2563 - 1131CDL2 C3210048 15.299 1.602 14.506 -0.0751 -0.2407 0.4159 - 1131CDL2 H32J10049 15.228 1.520 14.479 -0.8173 0.9465 -1.2007 - 1131CDL2 O3210050 15.233 1.729 14.511 0.0601 -0.1403 -0.5049 - 1131CDL2 CC110051 15.298 1.835 14.559 -0.4913 0.0270 -0.1342 - 1131CDL2 OC110052 15.415 1.856 14.585 -0.2984 -0.8432 -0.2986 - 1131CDL2 CC210053 15.197 1.948 14.572 0.3243 0.8169 -0.6395 - 1131CDL2 H2R10054 15.119 1.923 14.647 0.8018 1.8389 0.1960 - 1131CDL2 H2S10055 15.148 1.954 14.472 -0.9374 1.0081 -0.0189 - 1131CDL2 C3310056 15.376 1.555 14.631 0.3996 -0.1799 0.1439 - 1131CDL2 H33J10057 15.460 1.626 14.646 -0.1319 1.2109 -3.2994 - 1131CDL2 H33K10058 15.429 1.459 14.613 1.5329 1.0530 -3.1575 - 1131CDL2 O3310059 15.306 1.550 14.755 -0.0240 -0.2051 -0.0969 - 1131CDL2 CD110060 15.234 1.439 14.778 0.3401 -0.2762 0.7372 - 1131CDL2 OD110061 15.240 1.341 14.706 -0.6952 0.5004 -0.4220 - 1131CDL2 CD210062 15.155 1.452 14.907 0.1967 0.3311 0.5837 - 1131CDL2 H2X10063 15.060 1.396 14.892 -0.1199 0.8651 0.5541 - 1131CDL2 H2Y10064 15.132 1.559 14.927 -0.8118 0.2238 0.0415 - 1131CDL2 CA310065 15.835 2.571 14.053 -0.1890 0.4562 -0.1990 - 1131CDL2 H3A10066 15.834 2.607 13.948 2.4340 -0.9053 -0.6983 - 1131CDL2 H3B10067 15.738 2.519 14.067 -0.2485 0.3104 -1.1295 - 1131CDL2 CA410068 15.834 2.672 14.168 0.3210 -0.2253 0.3964 - 1131CDL2 H4A10069 15.827 2.624 14.268 1.0875 -0.5766 0.2871 - 1131CDL2 H4B10070 15.740 2.728 14.153 -0.5661 -1.7081 0.4316 - 1131CDL2 CA510071 15.966 2.750 14.165 -0.0148 0.3402 0.4654 - 1131CDL2 H5A10072 15.983 2.800 14.067 0.5456 -0.1422 0.3151 - 1131CDL2 H5B10073 16.054 2.684 14.179 -0.5533 0.1880 3.2016 - 1131CDL2 CA610074 15.990 2.851 14.278 0.5985 -0.0905 0.7192 - 1131CDL2 H6A10075 16.098 2.871 14.293 0.3183 2.4992 -0.7130 - 1131CDL2 H6B10076 15.941 2.948 14.257 1.5130 0.4090 0.8589 - 1131CDL2 CA710077 15.938 2.808 14.415 -1.0574 -0.1863 0.0548 - 1131CDL2 H7A10078 15.828 2.826 14.421 -1.6563 -3.2872 -1.2588 - 1131CDL2 H7B10079 15.952 2.699 14.429 -0.8545 -0.4451 -2.0863 - 1131CDL2 CA810080 16.014 2.874 14.530 -0.3466 -0.5676 -0.1943 - 1131CDL2 H8A10081 16.029 2.983 14.510 -0.4315 -0.1729 1.9055 - 1131CDL2 H8B10082 16.114 2.829 14.543 -0.5308 -0.6239 1.0743 - 1131CDL2 CA910083 15.951 2.864 14.666 -0.0538 0.1046 -0.0107 - 1131CDL2 H9A10084 15.866 2.795 14.660 -0.3952 0.3503 2.0986 - 1131CDL2 CA1010085 15.978 2.932 14.778 0.0279 0.2386 -0.0994 - 1131CDL2 H10A10086 15.909 2.921 14.863 0.6767 1.2427 0.5465 - 1131CDL2 CA1110087 16.086 3.030 14.812 0.0869 -0.0620 0.5772 - 1131CDL2 H11A10088 16.043 3.124 14.854 1.0152 0.1902 0.9656 - 1131CDL2 H11B10089 16.154 3.052 14.727 -0.2729 -1.8735 -0.1769 - 1131CDL2 CA1210090 16.173 2.960 14.916 -0.0008 -0.1561 0.5893 - 1131CDL2 H12A10091 16.204 2.864 14.869 1.5439 0.3511 0.5776 - 1131CDL2 H12B10092 16.106 2.946 15.004 0.8012 -1.2405 1.0497 - 1131CDL2 CA1310093 16.292 3.043 14.966 0.0085 0.3522 -0.2780 - 1131CDL2 H13A10094 16.346 3.083 14.877 -0.0276 -0.8651 -0.8541 - 1131CDL2 H13B10095 16.247 3.130 15.019 -0.1150 -0.1330 0.3969 - 1131CDL2 CA1410096 16.374 2.954 15.059 0.0574 -0.0603 -0.7109 - 1131CDL2 H14A10097 16.421 2.870 15.005 -0.6701 0.2906 -1.9039 - 1131CDL2 H14B10098 16.312 2.907 15.139 1.0302 -0.2601 -0.0782 - 1131CDL2 CA1510099 16.486 3.034 15.126 -0.4937 0.5859 -0.5570 - 1131CDL2 H15A10100 16.439 3.123 15.173 -0.3235 -0.1303 0.9694 - 1131CDL2 H15B10101 16.536 2.973 15.205 -2.3780 0.4731 0.5595 - 1131CDL2 CA1610102 16.594 3.071 15.025 -0.1134 0.4295 -0.2129 - 1131CDL2 H16A10103 16.583 3.010 14.933 -0.1256 1.5626 -0.9616 - 1131CDL2 H16B10104 16.559 3.174 15.004 -1.7206 0.3024 1.8348 - 1131CDL2 CA1710105 16.739 3.050 15.071 -0.0327 -0.0682 -0.6858 - 1131CDL2 H17A10106 16.764 3.115 15.157 -0.5460 -0.3159 -0.3479 - 1131CDL2 H17B10107 16.753 2.947 15.108 -0.5118 0.4031 0.8161 - 1131CDL2 CA1810108 16.839 3.081 14.960 -0.1618 -0.0472 -0.8030 - 1131CDL2 H18A10109 16.941 3.061 15.001 -0.6773 -0.6070 0.2139 - 1131CDL2 H18B10110 16.830 3.190 14.940 -0.2951 0.4980 2.1682 - 1131CDL2 H18C10111 16.813 3.013 14.876 -0.2454 -0.1164 -0.7140 - 1131CDL2 CB310112 16.301 2.284 14.152 0.5293 -0.2272 0.1965 - 1131CDL2 H3D10113 16.200 2.238 14.148 0.2236 0.4898 -0.3835 - 1131CDL2 H3E10114 16.372 2.208 14.190 1.0255 0.4395 0.6014 - 1131CDL2 CB410115 16.291 2.408 14.241 0.2552 0.0047 -0.1653 - 1131CDL2 H4D10116 16.200 2.465 14.212 0.9488 -0.3876 -3.0964 - 1131CDL2 H4E10117 16.382 2.472 14.241 0.4347 -0.2508 -1.6994 - 1131CDL2 CB510118 16.264 2.375 14.388 -0.1887 0.3861 -0.1493 - 1131CDL2 H5D10119 16.170 2.315 14.389 0.1942 -0.2204 -0.0940 - 1131CDL2 H5E10120 16.340 2.299 14.416 -0.8948 -0.7899 -1.4370 - 1131CDL2 CB610121 16.268 2.497 14.481 0.2605 0.5490 -0.3839 - 1131CDL2 H6D10122 16.370 2.540 14.482 0.1188 0.8589 1.0833 - 1131CDL2 H6E10123 16.205 2.579 14.441 -0.9335 -0.0952 0.1596 - 1131CDL2 CB710124 16.226 2.467 14.625 0.6807 0.2384 -0.3268 - 1131CDL2 H7D10125 16.121 2.433 14.621 0.0312 1.9007 2.3992 - 1131CDL2 H7E10126 16.287 2.384 14.667 0.2670 -0.0022 -0.1996 - 1131CDL2 CB810127 16.239 2.591 14.714 0.1065 -0.4718 0.7488 - 1131CDL2 H8D10128 16.191 2.671 14.654 -2.4293 -1.3350 1.5948 - 1131CDL2 H8E10129 16.163 2.584 14.794 -1.1551 1.1672 -0.2953 - 1131CDL2 CB910130 16.376 2.636 14.756 0.1131 -0.0517 0.2755 - 1131CDL2 H9D10131 16.429 2.704 14.688 -1.9401 0.8422 -0.4356 - 1131CDL2 CB1010132 16.425 2.620 14.880 0.0173 -0.4593 0.2625 - 1131CDL2 H10D10133 16.528 2.648 14.905 -0.3917 1.1007 0.2330 - 1131CDL2 CB1110134 16.352 2.574 15.003 -0.1138 -0.0820 0.3335 - 1131CDL2 H11D10135 16.375 2.652 15.079 2.0679 -2.1335 1.7689 - 1131CDL2 H11E10136 16.241 2.572 14.998 -0.1069 -0.3580 0.2533 - 1131CDL2 CB1210137 16.405 2.446 15.068 0.2135 -0.1345 -0.0412 - 1131CDL2 H12D10138 16.384 2.365 14.995 1.2384 0.3592 -0.8686 - 1131CDL2 H12E10139 16.515 2.448 15.083 0.3196 1.0028 -0.9099 - 1131CDL2 CB1310140 16.339 2.408 15.201 0.8211 -0.4758 0.1631 - 1131CDL2 H13D10141 16.373 2.306 15.227 -1.5896 -1.7184 -1.4317 - 1131CDL2 H13E10142 16.231 2.393 15.180 0.6701 0.1267 0.5207 - 1131CDL2 CB1410143 16.358 2.506 15.316 0.2462 0.2637 -0.3713 - 1131CDL2 H14D10144 16.465 2.517 15.345 -0.4334 0.8618 1.9430 - 1131CDL2 H14E10145 16.317 2.607 15.293 -1.6857 -0.3735 0.2696 - 1131CDL2 CB1510146 16.285 2.458 15.442 -0.1869 0.1309 -0.6692 - 1131CDL2 H15D10147 16.176 2.465 15.420 -0.1089 1.3714 -0.6835 - 1131CDL2 H15E10148 16.316 2.352 15.448 -1.6900 -0.2834 -0.1302 - 1131CDL2 CB1610149 16.327 2.536 15.567 -0.4308 -0.9949 0.1027 - 1131CDL2 H16D10150 16.291 2.641 15.560 2.4833 0.0610 1.2254 - 1131CDL2 H16E10151 16.435 2.531 15.592 0.1723 2.4953 -1.7656 - 1131CDL2 CB1710152 16.249 2.495 15.692 0.0375 -0.1064 0.6934 - 1131CDL2 H17D10153 16.264 2.388 15.714 2.4666 0.3165 1.1354 - 1131CDL2 H17E10154 16.140 2.514 15.678 0.5911 2.7143 0.1170 - 1131CDL2 CB1810155 16.299 2.562 15.819 -0.9213 0.5998 0.6975 - 1131CDL2 H18D10156 16.260 2.512 15.910 0.8630 -2.1326 -0.0467 - 1131CDL2 H18E10157 16.410 2.568 15.825 -1.0295 3.1785 0.3041 - 1131CDL2 H18F10158 16.274 2.670 15.812 0.5425 0.7731 -1.9538 - 1131CDL2 CC310159 15.254 2.088 14.597 0.1429 0.8939 -0.6623 - 1131CDL2 H3R10160 15.334 2.108 14.524 -0.6851 1.0358 -1.5221 - 1131CDL2 H3S10161 15.305 2.085 14.696 0.0778 3.1571 -0.5537 - 1131CDL2 CC410162 15.153 2.201 14.615 -0.5188 0.1217 0.5076 - 1131CDL2 H4R10163 15.094 2.198 14.521 0.3276 1.2553 -0.0457 - 1131CDL2 H4S10164 15.088 2.170 14.700 -0.7318 0.3832 0.4489 - 1131CDL2 CC510165 15.217 2.336 14.646 -0.2156 0.0347 0.2422 - 1131CDL2 H5R10166 15.315 2.322 14.595 0.0019 0.2935 0.5872 - 1131CDL2 H5S10167 15.254 2.352 14.750 0.8919 0.9323 -0.2747 - 1131CDL2 CC610168 15.120 2.445 14.599 0.0298 0.2525 0.2491 - 1131CDL2 H6R10169 15.036 2.441 14.671 1.4898 -3.6623 1.7627 - 1131CDL2 H6S10170 15.073 2.419 14.501 -1.0377 1.8099 0.3491 - 1131CDL2 CC710171 15.188 2.580 14.576 -0.0389 0.2553 0.0495 - 1131CDL2 H7R10172 15.246 2.566 14.483 0.5436 -0.4792 0.5231 - 1131CDL2 H7S10173 15.113 2.658 14.549 -0.3795 0.3223 1.1723 - 1131CDL2 CC810174 15.263 2.626 14.701 -0.4384 0.1355 0.3344 - 1131CDL2 H8R10175 15.345 2.554 14.725 -1.1102 -1.0673 -0.9908 - 1131CDL2 H8S10176 15.194 2.626 14.788 -1.3187 -1.1289 -0.3873 - 1131CDL2 CC910177 15.339 2.755 14.687 0.6841 -0.4544 0.9476 - 1131CDL2 H9R10178 15.395 2.775 14.594 0.4747 -0.9933 0.6966 - 1131CDL2 CC1010179 15.341 2.861 14.769 -0.4106 0.3819 -0.1126 - 1131CDL2 H10R10180 15.388 2.954 14.735 2.8469 -1.7834 -1.5948 - 1131CDL2 CC1110181 15.284 2.869 14.908 -0.1384 -0.3381 0.0464 - 1131CDL2 H11R10182 15.233 2.965 14.930 -0.0274 0.0839 -1.4897 - 1131CDL2 H11S10183 15.203 2.796 14.928 -0.9723 0.7344 0.5542 - 1131CDL2 CC1210184 15.394 2.878 15.014 -0.0431 -0.0551 -0.0672 - 1131CDL2 H12R10185 15.454 2.786 15.011 3.1728 2.1167 -2.5724 - 1131CDL2 H12S10186 15.352 2.877 15.117 3.1331 0.7031 1.2448 - 1131CDL2 CC1310187 15.507 2.980 15.004 -0.4506 0.3639 -0.3974 - 1131CDL2 H13R10188 15.574 2.957 14.919 -0.5292 -0.4187 -0.2413 - 1131CDL2 H13S10189 15.458 3.074 14.971 1.0230 1.1056 -0.5103 - 1131CDL2 CC1410190 15.594 3.001 15.129 0.0769 -0.3568 -0.6440 - 1131CDL2 H14R10191 15.516 3.027 15.203 -1.2592 -0.6968 -1.9212 - 1131CDL2 H14S10192 15.662 3.088 15.116 -0.2410 -0.1304 -0.7861 - 1131CDL2 CC1510193 15.664 2.879 15.188 -0.2987 -0.0560 0.4339 - 1131CDL2 H15R10194 15.588 2.798 15.180 -1.1555 0.7528 0.5168 - 1131CDL2 H15S10195 15.674 2.887 15.298 3.2722 0.4659 0.0887 - 1131CDL2 CC1610196 15.801 2.845 15.129 -0.2922 0.0745 0.3619 - 1131CDL2 H16R10197 15.784 2.829 15.020 -0.6640 -2.1602 0.7383 - 1131CDL2 H16S10198 15.870 2.928 15.154 -1.6073 1.0039 0.8919 - 1131CDL2 CC1710199 15.867 2.723 15.193 -0.1377 -0.5007 -0.8793 - 1131CDL2 H17R10200 15.851 2.635 15.126 0.0112 -0.5973 -0.7898 - 1131CDL2 H17S10201 15.816 2.691 15.287 0.9546 0.0206 -0.1121 - 1131CDL2 CC1810202 16.017 2.736 15.217 -0.2073 -0.4355 -0.4882 - 1131CDL2 H18R10203 16.070 2.777 15.129 0.6996 1.2695 0.8507 - 1131CDL2 H18S10204 16.039 2.809 15.297 0.1095 -0.5151 -0.4995 - 1131CDL2 H18T10205 16.066 2.641 15.248 1.2995 0.3736 -0.3841 - 1131CDL2 CD310206 15.237 1.390 15.020 0.0357 0.2734 0.6605 - 1131CDL2 H3X10207 15.186 1.295 15.049 0.1903 -0.2289 -0.7178 - 1131CDL2 H3Y10208 15.345 1.372 15.003 0.0790 -1.2831 2.5867 - 1131CDL2 CD410209 15.232 1.484 15.140 0.2900 0.2554 0.6831 - 1131CDL2 H4X10210 15.128 1.519 15.156 0.1362 0.5813 -1.0578 - 1131CDL2 H4Y10211 15.291 1.576 15.121 -1.8188 0.7278 -3.5932 - 1131CDL2 CD510212 15.283 1.416 15.267 0.3092 -0.6303 0.1996 - 1131CDL2 H5X10213 15.225 1.325 15.292 1.3296 -2.1328 -2.8779 - 1131CDL2 H5Y10214 15.390 1.388 15.252 0.7081 1.6709 -1.3029 - 1131CDL2 CD610215 15.281 1.510 15.388 -0.4703 -0.0699 -0.2584 - 1131CDL2 H6X10216 15.182 1.560 15.394 -0.6035 -0.5148 1.3990 - 1131CDL2 H6Y10217 15.351 1.594 15.370 0.5380 -0.7246 0.6218 - 1131CDL2 CD710218 15.320 1.445 15.521 -0.3966 0.4060 -0.0475 - 1131CDL2 H7X10219 15.431 1.432 15.523 -0.5076 -0.4904 0.1769 - 1131CDL2 H7Y10220 15.293 1.337 15.520 -0.6956 0.5017 -2.8855 - 1131CDL2 CD810221 15.268 1.508 15.650 0.5085 0.0144 0.5195 - 1131CDL2 H8X10222 15.163 1.473 15.660 0.3703 0.1041 -0.5390 - 1131CDL2 H8Y10223 15.313 1.455 15.736 1.9883 1.1748 0.4746 - 1131CDL2 CD910224 15.302 1.654 15.659 0.0313 0.1613 -0.0343 - 1131CDL2 H9X10225 15.252 1.719 15.585 -0.5929 -1.4375 -1.0032 - 1131CDL2 CD1010226 15.378 1.708 15.755 -0.1370 -0.0504 0.2230 - 1131CDL2 H10X10227 15.384 1.818 15.750 -0.6677 0.0186 0.9857 - 1131CDL2 CD1110228 15.448 1.644 15.872 0.2005 0.3809 0.2580 - 1131CDL2 H11X10229 15.547 1.603 15.842 -0.4837 -0.6675 -0.5674 - 1131CDL2 H11Y10230 15.383 1.562 15.908 0.5538 0.0997 0.2587 - 1131CDL2 CD1210231 15.461 1.723 16.002 -0.2459 -0.0182 0.5502 - 1131CDL2 H12X10232 15.499 1.821 15.965 -0.9020 -0.3789 -1.0713 - 1131CDL2 H12Y10233 15.362 1.741 16.050 0.0272 -0.9592 1.4793 - 1131CDL2 CD1310234 15.559 1.660 16.101 -0.1215 0.0494 0.4683 - 1131CDL2 H13X10235 15.644 1.616 16.044 0.6435 1.3105 0.6258 - 1131CDL2 H13Y10236 15.511 1.569 16.144 -3.8068 1.5084 -0.4839 - 1131CDL2 CD1410237 15.623 1.759 16.198 -0.1496 -0.1692 0.6955 - 1131CDL2 H14X10238 15.556 1.779 16.285 -0.7163 -1.2454 0.4946 - 1131CDL2 H14Y10239 15.630 1.858 16.148 -3.0154 -0.2916 0.0471 - 1131CDL2 CD1510240 15.760 1.731 16.259 0.2751 -0.0565 -0.1855 - 1131CDL2 H15X10241 15.736 1.641 16.320 0.5598 0.3993 0.6000 - 1131CDL2 H15Y10242 15.834 1.714 16.179 1.7468 -2.0988 1.5893 - 1131CDL2 CD1610243 15.807 1.837 16.359 0.4321 -0.2602 -0.0418 - 1131CDL2 H16X10244 15.715 1.888 16.395 -0.3030 0.2120 -2.4981 - 1131CDL2 H16Y10245 15.864 1.916 16.304 1.7387 -1.9203 -1.0668 - 1131CDL2 CD1710246 15.892 1.794 16.478 0.0607 -0.0424 0.3129 - 1131CDL2 H17X10247 15.925 1.882 16.537 2.1530 -0.6446 0.0213 - 1131CDL2 H17Y10248 15.828 1.729 16.541 0.6327 0.3729 1.3093 - 1131CDL2 CD1810249 16.017 1.714 16.442 -0.1023 -0.2331 0.1620 - 1131CDL2 H18X10250 16.037 1.656 16.534 -0.7314 2.2841 1.9184 - 1131CDL2 H18Y10251 16.109 1.772 16.421 0.9042 -1.9050 -0.0690 - 1131CDL2 H18Z10252 16.001 1.648 16.355 2.2363 -1.5218 0.6942 - 1132CDL2 C310253 8.005 11.194 14.185 -0.2044 0.6810 0.1195 - 1132CDL2 HG3110254 7.908 11.140 14.174 -0.5143 0.8599 1.8437 - 1132CDL2 HG3210255 8.054 11.204 14.087 0.4471 -0.5168 0.3251 - 1132CDL2 P310256 7.896 11.421 14.135 -0.0248 -0.0945 -0.4386 - 1132CDL2 OP3310257 7.934 11.411 13.993 -0.0405 0.1673 -0.4615 - 1132CDL2 OP3410258 7.889 11.560 14.185 0.1670 -0.3241 0.2264 - 1132CDL2 OP3110259 7.980 11.326 14.233 -0.5671 0.4563 0.5628 - 1132CDL2 OP3210260 7.753 11.349 14.141 -0.1946 0.2820 -0.1065 - 1132CDL2 C3110261 7.649 11.392 14.229 -0.2264 -0.1388 0.0565 - 1132CDL2 H31J10262 7.653 11.503 14.236 0.2301 -0.0428 -1.6276 - 1132CDL2 H31K10263 7.552 11.361 14.184 -1.0934 0.5588 1.4591 - 1132CDL2 C210264 8.108 11.116 14.268 -0.5335 0.5774 0.4279 - 1132CDL2 HG2210265 8.086 11.117 14.377 -0.2722 1.4272 0.4679 - 1132CDL2 OG1210266 8.099 10.982 14.221 0.1290 0.6346 0.1330 - 1132CDL2 HO1210267 8.142 10.936 14.293 -2.1565 -1.5329 0.1071 - 1132CDL2 C110268 8.249 11.177 14.256 -0.1234 -0.4805 -0.1561 - 1132CDL2 HG1110269 8.235 11.283 14.288 1.5081 -0.5965 0.9742 - 1132CDL2 HG1210270 8.279 11.179 14.149 -0.0029 1.4890 -0.0969 - 1132CDL2 P110271 8.480 11.155 14.392 0.1305 0.1071 -0.0586 - 1132CDL2 OP1310272 8.568 11.037 14.406 -0.2031 -0.1191 0.1289 - 1132CDL2 OP1410273 8.517 11.249 14.284 0.2747 0.0948 -0.0224 - 1132CDL2 OP1110274 8.332 11.109 14.350 -0.0544 0.3071 0.3458 - 1132CDL2 OP1210275 8.469 11.231 14.532 0.2325 0.1037 -0.0521 - 1132CDL2 C1110276 8.342 11.244 14.596 0.1199 -0.4944 -0.1603 - 1132CDL2 H11J10277 8.275 11.320 14.551 -1.0062 -0.4110 1.6321 - 1132CDL2 H11K10278 8.274 11.158 14.573 1.1753 -0.8837 -1.7994 - 1132CDL2 C1210279 8.352 11.275 14.746 -0.2344 0.4432 -0.3263 - 1132CDL2 H12J10280 8.389 11.380 14.747 3.5524 -0.9139 1.4737 - 1132CDL2 O1210281 8.447 11.203 14.824 -0.9345 0.1461 0.2541 - 1132CDL2 CA110282 8.462 11.071 14.810 -0.5505 0.2467 -0.2998 - 1132CDL2 OA110283 8.391 11.003 14.738 -0.0361 -0.4143 -0.1639 - 1132CDL2 CA210284 8.583 11.018 14.885 -0.4236 0.2786 -0.4785 - 1132CDL2 H2A10285 8.647 10.974 14.806 1.8673 -2.5533 2.9189 - 1132CDL2 H2B10286 8.637 11.109 14.921 -0.3327 -0.4149 1.1544 - 1132CDL2 C1310287 8.211 11.278 14.808 0.2061 -0.6019 0.7615 - 1132CDL2 H13J10288 8.148 11.189 14.786 -0.0939 -0.5016 1.2188 - 1132CDL2 H13K10289 8.155 11.354 14.748 2.8209 1.0292 0.3711 - 1132CDL2 O1310290 8.205 11.294 14.950 -1.2198 0.3991 0.5841 - 1132CDL2 CB110291 8.257 11.409 14.994 -0.4381 0.2906 -0.0487 - 1132CDL2 OB110292 8.301 11.500 14.926 -0.1724 0.3662 0.2309 - 1132CDL2 CB210293 8.268 11.404 15.146 -0.0516 0.2220 -0.0698 - 1132CDL2 H2D10294 8.202 11.318 15.173 1.1074 -1.1848 -1.7138 - 1132CDL2 H2E10295 8.375 11.395 15.173 -0.0179 -1.2481 -0.7016 - 1132CDL2 C3210296 7.652 11.322 14.366 -0.4846 0.3000 0.2941 - 1132CDL2 H32J10297 7.547 11.319 14.401 0.0457 -0.9271 1.7756 - 1132CDL2 O3210298 7.744 11.394 14.448 -0.0194 -0.4565 0.4308 - 1132CDL2 CC110299 7.689 11.467 14.546 -0.1229 -0.5099 0.4141 - 1132CDL2 OC110300 7.573 11.506 14.538 0.0852 0.0673 0.2606 - 1132CDL2 CC210301 7.781 11.476 14.667 0.1126 0.3128 0.1652 - 1132CDL2 H2R10302 7.836 11.380 14.661 -0.3966 0.0681 -0.7710 - 1132CDL2 H2S10303 7.851 11.559 14.640 -0.7181 0.2308 -2.3214 - 1132CDL2 C3310304 7.697 11.175 14.370 -0.3156 0.3631 0.7246 - 1132CDL2 H33J10305 7.806 11.162 14.387 -0.3846 -0.2505 0.7005 - 1132CDL2 H33K10306 7.674 11.122 14.276 -1.1573 -1.4330 1.9385 - 1132CDL2 O3310307 7.611 11.112 14.466 -0.7199 -0.6026 -0.2801 - 1132CDL2 CD110308 7.658 11.094 14.590 -0.1669 -0.0237 -0.3994 - 1132CDL2 OD110309 7.772 11.121 14.624 -0.1913 -0.2705 -0.1241 - 1132CDL2 CD210310 7.542 11.041 14.673 0.2803 -0.4616 -0.0505 - 1132CDL2 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1132CDL2 H13B10343 8.576 10.430 15.797 -5.2623 0.2389 0.9096 - 1132CDL2 CA1410344 8.478 10.529 15.948 0.3197 0.0440 0.1016 - 1132CDL2 H14A10345 8.449 10.429 15.987 0.1550 -0.7225 -1.9498 - 1132CDL2 H14B10346 8.382 10.566 15.905 2.2380 1.6008 -2.8648 - 1132CDL2 CA1510347 8.505 10.625 16.063 -0.1461 0.5859 -0.2349 - 1132CDL2 H15A10348 8.490 10.726 16.019 -0.4616 -0.3896 -2.3324 - 1132CDL2 H15B10349 8.610 10.626 16.101 0.2475 -1.8728 -1.2883 - 1132CDL2 CA1610350 8.416 10.586 16.182 0.0267 0.2307 -0.2410 - 1132CDL2 H16A10351 8.308 10.590 16.154 0.2117 -1.1787 -1.1325 - 1132CDL2 H16B10352 8.423 10.479 16.210 -0.9058 0.6898 1.7206 - 1132CDL2 CA1710353 8.446 10.671 16.305 0.2353 0.2468 -0.2991 - 1132CDL2 H17A10354 8.457 10.778 16.277 -1.3462 -0.1651 -2.5008 - 1132CDL2 H17B10355 8.548 10.638 16.336 -0.2823 -0.3636 0.7808 - 1132CDL2 CA1810356 8.345 10.664 16.420 0.2458 0.5771 -0.2617 - 1132CDL2 H18A10357 8.368 10.716 16.515 0.5437 1.7962 -0.9954 - 1132CDL2 H18B10358 8.246 10.700 16.383 -1.0323 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11.651 16.305 -0.0188 0.2448 0.4653 - 1132CDL2 CB1410391 7.835 11.739 16.450 -0.4914 0.0157 0.2256 - 1132CDL2 H14D10392 7.898 11.697 16.532 0.1943 0.1227 -0.2548 - 1132CDL2 H14E10393 7.796 11.842 16.467 1.5206 0.5930 1.2813 - 1132CDL2 CB1510394 7.714 11.645 16.447 -0.3489 -0.1520 -0.2459 - 1132CDL2 H15D10395 7.643 11.691 16.376 1.0478 -0.4333 -1.8053 - 1132CDL2 H15E10396 7.736 11.543 16.410 1.4914 0.5805 -1.1514 - 1132CDL2 CB1610397 7.641 11.641 16.581 -0.6243 0.0109 -0.3950 - 1132CDL2 H16D10398 7.546 11.585 16.566 0.0255 -1.1751 -0.1228 - 1132CDL2 H16E10399 7.613 11.742 16.618 -0.0672 -0.2712 0.7829 - 1132CDL2 CB1710400 7.732 11.578 16.686 -0.8979 -0.0966 -0.1952 - 1132CDL2 H17D10401 7.775 11.480 16.653 -2.2977 -0.6432 -0.3745 - 1132CDL2 H17E10402 7.823 11.642 16.690 1.8680 -3.9935 0.5566 - 1132CDL2 CB1810403 7.675 11.571 16.828 -0.3177 -0.3144 0.0125 - 1132CDL2 H18D10404 7.732 11.499 16.889 -0.8370 -1.2913 -0.6350 - 1132CDL2 H18E10405 7.568 11.542 16.830 -0.3173 -0.6181 -3.1839 - 1132CDL2 H18F10406 7.690 11.667 16.882 0.4425 0.2396 -1.1614 - 1132CDL2 CC310407 7.721 11.493 14.806 -0.7537 -0.2399 -0.1423 - 1132CDL2 H3R10408 7.801 11.464 14.877 -1.8707 -1.0962 0.7837 - 1132CDL2 H3S10409 7.639 11.419 14.821 -1.0432 0.0178 -0.4247 - 1132CDL2 CC410410 7.678 11.636 14.842 -0.8530 -0.2187 -0.3245 - 1132CDL2 H4R10411 7.764 11.698 14.809 0.0472 -1.8841 -1.1336 - 1132CDL2 H4S10412 7.600 11.660 14.768 0.8366 1.0475 -1.7030 - 1132CDL2 CC510413 7.637 11.664 14.986 0.0583 -0.3337 -0.0345 - 1132CDL2 H5R10414 7.560 11.585 15.004 -1.3102 1.5828 2.6997 - 1132CDL2 H5S10415 7.592 11.764 15.003 0.1522 -0.2212 -0.4704 - 1132CDL2 CC610416 7.746 11.654 15.093 -0.1041 -0.0130 0.1655 - 1132CDL2 H6R10417 7.826 11.722 15.056 0.5788 0.3504 2.3205 - 1132CDL2 H6S10418 7.794 11.554 15.092 0.2042 0.1010 3.0462 - 1132CDL2 CC710419 7.699 11.693 15.233 0.1285 0.3341 0.1486 - 1132CDL2 H7R10420 7.641 11.600 15.213 0.3982 0.4472 -1.1169 - 1132CDL2 H7S10421 7.803 11.725 15.253 -0.3598 2.3022 -0.4363 - 1132CDL2 CC810422 7.703 11.634 15.375 0.1289 0.8497 0.3522 - 1132CDL2 H8R10423 7.736 11.714 15.445 -1.1525 0.4696 1.3872 - 1132CDL2 H8S10424 7.602 11.621 15.419 0.4290 -0.9483 0.4878 - 1132CDL2 CC910425 7.783 11.510 15.400 -0.7219 0.1612 -0.2808 - 1132CDL2 H9R10426 7.845 11.479 15.315 -0.2373 1.5461 -0.4367 - 1132CDL2 CC1010427 7.781 11.440 15.515 0.5429 0.1065 -0.2979 - 1132CDL2 H10R10428 7.838 11.346 15.516 -0.5411 -0.5391 1.0322 - 1132CDL2 CC1110429 7.700 11.481 15.635 0.1202 -0.4964 -0.3813 - 1132CDL2 H11R10430 7.594 11.483 15.601 0.3060 0.0177 -0.9674 - 1132CDL2 H11S10431 7.724 11.586 15.663 1.0879 0.0439 -3.1000 - 1132CDL2 CC1210432 7.721 11.390 15.756 -0.2874 0.0426 0.0942 - 1132CDL2 H12R10433 7.691 11.294 15.710 0.5915 -0.3897 0.4188 - 1132CDL2 H12S10434 7.829 11.385 15.781 -0.0725 0.3769 -0.7485 - 1132CDL2 CC1310435 7.631 11.439 15.870 -0.1173 -0.0565 0.2751 - 1132CDL2 H13R10436 7.527 11.435 15.832 0.6797 0.3216 -1.9302 - 1132CDL2 H13S10437 7.635 11.548 15.892 2.4045 -0.0368 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1.3883 -0.9730 - 1133CDL2 CD1610739 14.226 6.681 15.340 -0.6667 -0.2055 0.8289 - 1133CDL2 H16X10740 14.235 6.580 15.387 1.6114 -0.2854 0.1940 - 1133CDL2 H16Y10741 14.286 6.673 15.247 -0.3483 2.8780 0.7785 - 1133CDL2 CD1710742 14.297 6.786 15.425 0.3572 -0.8314 0.7391 - 1133CDL2 H17X10743 14.316 6.877 15.365 1.2858 -2.0673 -0.8635 - 1133CDL2 H17Y10744 14.222 6.822 15.498 1.4847 0.7125 1.1331 - 1133CDL2 CD1810745 14.422 6.742 15.501 1.1313 0.5793 0.2971 - 1133CDL2 H18X10746 14.383 6.688 15.590 1.2800 0.1892 0.1266 - 1133CDL2 H18Y10747 14.487 6.679 15.436 1.1622 0.2153 0.6793 - 1133CDL2 H18Z10748 14.486 6.826 15.537 0.8655 -0.1761 2.5284 - 1134CDL2 C310749 7.720 10.944 13.864 0.0592 -0.0117 0.1659 - 1134CDL2 HG3110750 7.780 10.976 13.952 0.7954 -1.4945 0.2217 - 1134CDL2 HG3210751 7.727 11.023 13.787 1.3207 -0.9477 -0.6883 - 1134CDL2 P310752 7.880 10.742 13.865 0.0690 0.1229 -0.1990 - 1134CDL2 OP3310753 7.881 10.601 13.819 0.8715 0.0763 -0.0633 - 1134CDL2 OP3410754 7.999 10.818 13.820 0.3480 -0.2939 -0.1612 - 1134CDL2 OP3110755 7.749 10.815 13.810 -0.4878 -0.2995 0.5607 - 1134CDL2 OP3210756 7.867 10.738 14.024 0.2227 0.1110 -0.1887 - 1134CDL2 C3110757 7.761 10.681 14.101 0.2746 0.1980 -0.0553 - 1134CDL2 H31J10758 7.793 10.576 14.123 -1.0683 -0.4288 -1.0591 - 1134CDL2 H31K10759 7.666 10.681 14.043 -1.0092 1.7007 2.0385 - 1134CDL2 C210760 7.575 10.958 13.915 -0.1819 0.0291 -0.5360 - 1134CDL2 HG2210761 7.557 10.885 13.997 -1.2573 0.0095 -0.7999 - 1134CDL2 OG1210762 7.564 11.083 13.982 0.1701 0.1515 -0.7078 - 1134CDL2 HO1210763 7.470 11.079 14.001 0.6597 -1.1329 1.4670 - 1134CDL2 C110764 7.479 10.957 13.795 -0.2387 -0.2651 -0.4924 - 1134CDL2 HG1110765 7.508 11.023 13.710 1.5754 -0.2570 0.1369 - 1134CDL2 HG1210766 7.484 10.856 13.750 -0.6263 0.0008 -1.1399 - 1134CDL2 P110767 7.209 10.954 13.757 0.1154 0.4227 0.3608 - 1134CDL2 OP1310768 7.174 10.811 13.775 0.5248 0.2462 -0.2860 - 1134CDL2 OP1410769 7.202 11.015 13.623 -0.3223 -0.1954 0.0990 - 1134CDL2 OP1110770 7.345 10.995 13.831 0.1194 -0.0836 0.6434 - 1134CDL2 OP1210771 7.107 11.046 13.839 -0.4445 0.2466 -0.1298 - 1134CDL2 C1110772 7.085 11.040 13.981 0.0950 0.5944 -0.0380 - 1134CDL2 H11J10773 7.113 11.138 14.025 -0.8760 2.1563 -2.8481 - 1134CDL2 H11K10774 7.149 10.966 14.033 1.9158 1.9576 -0.3244 - 1134CDL2 C1210775 6.936 11.013 14.004 0.1334 0.2325 -0.1992 - 1134CDL2 H12J10776 6.887 11.099 13.952 0.2699 -0.9271 -2.2478 - 1134CDL2 O1210777 6.889 11.031 14.138 -0.1196 0.3384 -0.2918 - 1134CDL2 CA110778 6.945 10.969 14.242 -1.1051 0.3252 0.2292 - 1134CDL2 OA110779 7.047 10.903 14.242 -0.9292 0.5964 -0.1865 - 1134CDL2 CA210780 6.855 10.980 14.364 -0.9200 -0.6120 0.4491 - 1134CDL2 H2A10781 6.769 10.915 14.342 -0.9741 -0.3160 -0.2184 - 1134CDL2 H2B10782 6.823 11.087 14.363 -1.5691 -0.8486 -3.0714 - 1134CDL2 C1310783 6.890 10.877 13.948 0.0374 0.1528 0.0846 - 1134CDL2 H13J10784 6.927 10.797 14.015 0.7146 -0.1260 -0.6263 - 1134CDL2 H13K10785 6.933 10.861 13.847 -0.6804 -1.4678 0.0331 - 1134CDL2 O1310786 6.749 10.888 13.924 0.0670 -0.3868 -0.3195 - 1134CDL2 CB110787 6.668 10.826 14.010 0.3076 0.2462 0.3591 - 1134CDL2 OB110788 6.710 10.748 14.093 -0.2977 -0.6417 -0.1663 - 1134CDL2 CB210789 6.523 10.871 13.993 0.3210 0.3159 0.4146 - 1134CDL2 H2D10790 6.487 10.847 13.891 3.0303 2.3115 -1.0133 - 1134CDL2 H2E10791 6.515 10.981 14.007 0.1039 0.0069 2.7523 - 1134CDL2 C3210792 7.746 10.754 14.235 -0.3398 0.4424 -0.2570 - 1134CDL2 H32J10793 7.734 10.862 14.213 0.0959 0.6775 0.6056 - 1134CDL2 O3210794 7.627 10.718 14.307 -0.0682 -0.1495 -0.1058 - 1134CDL2 CC110795 7.631 10.627 14.404 0.3457 0.2441 0.2396 - 1134CDL2 OC110796 7.724 10.554 14.434 0.5443 0.6667 0.6493 - 1134CDL2 CC210797 7.495 10.622 14.472 0.2369 -0.2007 -0.0047 - 1134CDL2 H2R10798 7.432 10.705 14.432 1.5561 0.7919 -0.0015 - 1134CDL2 H2S10799 7.444 10.527 14.446 1.2090 -0.8709 0.4955 - 1134CDL2 C3310800 7.878 10.744 14.314 -0.1768 0.6426 -0.5095 - 1134CDL2 H33J10801 7.913 10.639 14.308 0.4502 0.7770 0.9671 - 1134CDL2 H33K10802 7.953 10.791 14.247 -0.6275 1.6371 -0.3253 - 1134CDL2 O3310803 7.879 10.792 14.448 -0.0616 -0.0521 -0.2555 - 1134CDL2 CD110804 8.000 10.828 14.489 -0.2844 0.4027 -0.0183 - 1134CDL2 OD110805 8.104 10.803 14.430 -0.2050 0.0241 0.2853 - 1134CDL2 CD210806 8.003 10.905 14.621 0.5089 0.3042 0.0351 - 1134CDL2 H2X10807 7.977 11.009 14.590 -0.2219 -1.0891 -4.0424 - 1134CDL2 H2Y10808 8.106 10.900 14.660 0.6926 -0.3465 -0.5230 - 1134CDL2 CA310809 6.923 10.925 14.490 0.1113 0.6382 0.4401 - 1134CDL2 H3A10810 6.932 10.815 14.481 -1.0796 0.6323 -0.6566 - 1134CDL2 H3B10811 7.026 10.962 14.511 0.1961 -0.2357 1.5695 - 1134CDL2 CA410812 6.829 10.943 14.609 -0.3495 0.3886 0.1121 - 1134CDL2 H4A10813 6.841 11.052 14.629 -2.1017 0.4715 0.7662 - 1134CDL2 H4B10814 6.728 10.908 14.580 -0.8526 1.1428 0.9236 - 1134CDL2 CA510815 6.883 10.868 14.731 -0.2573 -0.2710 -0.3441 - 1134CDL2 H5A10816 6.897 10.761 14.702 1.2870 -0.2254 0.2070 - 1134CDL2 H5B10817 6.987 10.903 14.748 -0.5688 0.5782 -0.2194 - 1134CDL2 CA610818 6.791 10.890 14.851 0.3402 0.1367 0.0370 - 1134CDL2 H6A10819 6.788 10.993 14.891 2.8680 0.0516 0.4576 - 1134CDL2 H6B10820 6.687 10.868 14.818 0.3825 1.6393 -1.0689 - 1134CDL2 CA710821 6.830 10.799 14.968 -0.0725 0.0226 0.0980 - 1134CDL2 H7A10822 6.809 10.694 14.938 -0.0630 0.2353 -0.6549 - 1134CDL2 H7B10823 6.939 10.809 14.985 -0.3698 0.3292 1.7388 - 1134CDL2 CA810824 6.753 10.818 15.098 -0.0143 0.7370 0.0273 - 1134CDL2 H8A10825 6.748 10.926 15.123 -0.9445 1.2658 -2.4038 - 1134CDL2 H8B10826 6.647 10.788 15.083 -0.1362 -0.2770 2.8083 - 1134CDL2 CA910827 6.832 10.745 15.203 -0.1948 -0.0468 -0.3721 - 1134CDL2 H9A10828 6.939 10.734 15.177 -0.1578 -1.4670 0.3947 - 1134CDL2 CA1010829 6.779 10.695 15.315 0.0682 0.2499 -0.1169 - 1134CDL2 H10A10830 6.846 10.643 15.385 2.1440 -0.2497 -2.4585 - 1134CDL2 CA1110831 6.634 10.701 15.352 0.0114 -0.3282 -0.2236 - 1134CDL2 H11A10832 6.576 10.632 15.287 0.9210 -0.2836 -1.0758 - 1134CDL2 H11B10833 6.591 10.803 15.347 0.1824 -0.1809 1.2071 - 1134CDL2 CA1210834 6.616 10.651 15.496 -0.1100 -0.0237 -0.1321 - 1134CDL2 H12A10835 6.655 10.547 15.506 0.2171 0.0545 -0.7113 - 1134CDL2 H12B10836 6.675 10.710 15.569 0.8750 0.0384 -0.9687 - 1134CDL2 CA1310837 6.468 10.641 15.535 -0.0761 0.0467 0.0253 - 1134CDL2 H13A10838 6.406 10.597 15.454 0.3420 -1.2486 0.3916 - 1134CDL2 H13B10839 6.456 10.583 15.629 0.5462 0.9774 0.6732 - 1134CDL2 CA1410840 6.416 10.780 15.571 0.1093 0.0788 0.1787 - 1134CDL2 H14A10841 6.406 10.831 15.473 0.5670 -0.2604 -0.0442 - 1134CDL2 H14B10842 6.486 10.834 15.637 -1.0681 2.2631 -0.3726 - 1134CDL2 CA1510843 6.269 10.782 15.615 -0.0599 0.2196 -0.3899 - 1134CDL2 H15A10844 6.252 10.694 15.682 1.3356 0.6766 0.5599 - 1134CDL2 H15B10845 6.243 10.861 15.688 -1.1881 0.1308 -0.6956 - 1134CDL2 CA1610846 6.166 10.776 15.503 -0.4169 -0.4141 -0.0365 - 1134CDL2 H16A10847 6.166 10.869 15.441 -0.1461 0.5341 1.3863 - 1134CDL2 H16B10848 6.184 10.689 15.437 -0.2094 1.8260 -2.9740 - 1134CDL2 CA1710849 6.027 10.761 15.565 -0.3615 -0.0233 0.1911 - 1134CDL2 H17A10850 6.035 10.664 15.619 2.0869 1.1232 1.8700 - 1134CDL2 H17B10851 6.015 10.846 15.635 0.7695 -0.4406 0.8777 - 1134CDL2 CA1810852 5.912 10.742 15.465 -0.2139 0.2079 -0.0202 - 1134CDL2 H18A10853 5.922 10.671 15.381 1.1899 0.3128 0.0498 - 1134CDL2 H18B10854 5.904 10.834 15.403 0.8844 -0.3437 -0.9730 - 1134CDL2 H18C10855 5.817 10.729 15.521 -1.6972 -0.4197 -2.6910 - 1134CDL2 CB310856 6.426 10.823 14.101 0.1579 -0.0616 0.0900 - 1134CDL2 H3D10857 6.322 10.855 14.078 -0.1544 -0.8511 0.4117 - 1134CDL2 H3E10858 6.430 10.713 14.085 -0.0392 0.0568 -0.7924 - 1134CDL2 CB410859 6.457 10.860 14.246 0.3100 0.2610 -0.0184 - 1134CDL2 H4D10860 6.562 10.849 14.278 0.2207 0.0665 0.2073 - 1134CDL2 H4E10861 6.397 10.791 14.310 -0.4421 0.6104 -0.3379 - 1134CDL2 CB510862 6.403 11.000 14.281 -0.0792 0.1822 -0.2764 - 1134CDL2 H5D10863 6.300 11.022 14.246 -0.4578 -1.3536 -0.1450 - 1134CDL2 H5E10864 6.469 11.069 14.224 -1.1086 1.6222 0.2851 - 1134CDL2 CB610865 6.434 11.034 14.427 -0.0139 0.0851 -0.2720 - 1134CDL2 H6D10866 6.545 11.037 14.438 -0.1751 1.3699 1.0257 - 1134CDL2 H6E10867 6.388 10.960 14.495 0.2330 3.3120 3.4928 - 1134CDL2 CB710868 6.371 11.167 14.467 0.0957 -0.0217 0.2448 - 1134CDL2 H7D10869 6.265 11.166 14.434 0.4253 1.7900 -0.9019 - 1134CDL2 H7E10870 6.412 11.246 14.401 0.9116 -0.1645 0.5920 - 1134CDL2 CB810871 6.389 11.204 14.615 0.0178 0.1230 0.2358 - 1134CDL2 H8D10872 6.366 11.312 14.621 -0.9524 0.0008 -1.3531 - 1134CDL2 H8E10873 6.499 11.193 14.620 0.1099 -1.6273 -5.3929 - 1134CDL2 CB910874 6.310 11.112 14.704 -0.5107 0.3368 -0.0283 - 1134CDL2 H9D10875 6.232 11.048 14.660 -0.5209 0.4071 -0.1049 - 1134CDL2 CB1010876 6.342 11.095 14.833 -0.0573 -0.0232 -0.1772 - 1134CDL2 H10D10877 6.283 11.025 14.894 -0.0895 -0.4104 -0.6499 - 1134CDL2 CB1110878 6.464 11.148 14.902 0.1919 -0.5020 -0.2561 - 1134CDL2 H11D10879 6.451 11.258 14.905 -2.9672 -0.9809 3.5738 - 1134CDL2 H11E10880 6.565 11.129 14.860 -0.6092 1.2612 -3.0025 - 1134CDL2 CB1210881 6.468 11.083 15.040 -0.1628 -0.1387 -0.0691 - 1134CDL2 H12D10882 6.501 10.977 15.042 2.9706 0.8331 0.1952 - 1134CDL2 H12E10883 6.376 11.087 15.101 -1.4464 0.3659 -2.0329 - 1134CDL2 CB1310884 6.567 11.156 15.132 -0.4430 0.3038 -0.1216 - 1134CDL2 H13D10885 6.673 11.138 15.106 0.1025 -0.2790 2.5701 - 1134CDL2 H13E10886 6.540 11.261 15.107 -1.5173 0.6559 2.4954 - 1134CDL2 CB1410887 6.558 11.134 15.283 0.2905 0.4885 -0.0561 - 1134CDL2 H14D10888 6.505 11.038 15.304 -2.6493 1.5523 -2.4713 - 1134CDL2 H14E10889 6.500 11.226 15.304 1.8282 1.2660 0.8214 - 1134CDL2 CB1510890 6.694 11.122 15.351 0.1205 -0.3163 0.1422 - 1134CDL2 H15D10891 6.748 11.038 15.303 2.0598 0.3370 1.1514 - 1134CDL2 H15E10892 6.746 11.213 15.314 0.8456 -0.1126 1.6223 - 1134CDL2 CB1610893 6.690 11.108 15.504 -0.0220 0.0554 0.1728 - 1134CDL2 H16D10894 6.626 11.020 15.526 0.4114 -0.3164 -0.0425 - 1134CDL2 H16E10895 6.798 11.102 15.530 0.1315 2.6546 0.1209 - 1134CDL2 CB1710896 6.628 11.230 15.571 0.2765 0.1369 0.3019 - 1134CDL2 H17D10897 6.663 11.322 15.518 -1.6974 0.7271 -0.0310 - 1134CDL2 H17E10898 6.518 11.221 15.553 -0.0905 -0.7166 2.9535 - 1134CDL2 CB1810899 6.641 11.226 15.723 -0.0574 -0.2800 0.3184 - 1134CDL2 H18D10900 6.588 11.312 15.768 -2.4933 0.0397 -3.1236 - 1134CDL2 H18E10901 6.626 11.136 15.786 -1.8756 -0.9725 -1.1048 - 1134CDL2 H18F10902 6.749 11.246 15.742 -0.2494 0.7228 0.3585 - 1134CDL2 CC310903 7.493 10.637 14.624 0.2255 -0.0028 -0.0252 - 1134CDL2 H3R10904 7.567 10.713 14.656 -1.3117 1.4099 0.1891 - 1134CDL2 H3S10905 7.533 10.544 14.670 -0.0543 -0.9537 -1.6966 - 1134CDL2 CC410906 7.354 10.676 14.677 0.0382 -0.2270 -0.3571 - 1134CDL2 H4R10907 7.317 10.777 14.650 -1.4412 -0.2674 1.5345 - 1134CDL2 H4S10908 7.284 10.603 14.630 -1.2598 0.4773 0.5008 - 1134CDL2 CC510909 7.346 10.674 14.830 0.1188 -0.6874 -0.3446 - 1134CDL2 H5R10910 7.409 10.753 14.877 0.6018 0.4037 -2.7857 - 1134CDL2 H5S10911 7.379 10.572 14.857 1.9459 -0.0413 -0.1041 - 1134CDL2 CC610912 7.204 10.697 14.881 0.3343 -0.0031 -0.0654 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-0.1680 - 1134CDL2 H12R10929 6.951 10.959 15.397 0.3594 0.6642 0.2676 - 1134CDL2 H12S10930 7.046 10.804 15.430 1.5571 0.4526 -0.9802 - 1134CDL2 CC1310931 7.037 10.961 15.586 0.3277 -0.1818 0.0056 - 1134CDL2 H13R10932 7.023 11.071 15.589 0.9628 -0.1517 2.0189 - 1134CDL2 H13S10933 7.133 10.944 15.640 0.2256 0.7528 0.4869 - 1134CDL2 CC1410934 6.921 10.895 15.660 0.0323 0.3340 0.0113 - 1134CDL2 H14R10935 6.936 10.785 15.659 1.3021 0.5261 -3.0125 - 1134CDL2 H14S10936 6.824 10.903 15.607 -0.3152 0.8753 0.7212 - 1134CDL2 CC1510937 6.906 10.918 15.811 0.3249 -0.2161 0.1212 - 1134CDL2 H15R10938 6.995 10.904 15.876 1.7797 0.7068 -1.6500 - 1134CDL2 H15S10939 6.886 11.028 15.811 -0.4316 -0.3526 0.7583 - 1134CDL2 CC1610940 6.791 10.841 15.876 0.4497 -0.5765 -0.0688 - 1134CDL2 H16R10941 6.695 10.884 15.841 -0.0626 -1.0961 0.7008 - 1134CDL2 H16S10942 6.787 10.733 15.848 -1.4524 -0.7169 0.7171 - 1134CDL2 CC1710943 6.805 10.831 16.028 0.3715 -0.0568 -0.0330 - 1134CDL2 H17R10944 6.736 10.749 16.059 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0.1726 0.1755 - 1134CDL2 H17Y10992 8.340 11.647 16.143 -0.5853 -0.7918 -0.5792 - 1134CDL2 CD1810993 8.320 11.554 16.339 -0.4335 0.5134 -0.1244 - 1134CDL2 H18X10994 8.235 11.623 16.353 -1.3891 -0.2502 -2.2698 - 1134CDL2 H18Y10995 8.412 11.602 16.380 -0.3999 0.3115 0.0354 - 1134CDL2 H18Z10996 8.303 11.451 16.377 -1.4833 1.8281 3.0347 - 1135CDL2 C310997 7.336 5.186 13.494 -0.0707 -0.4582 -0.1159 - 1135CDL2 HG3110998 7.357 5.090 13.443 1.2735 0.3773 -1.1516 - 1135CDL2 HG3210999 7.272 5.242 13.422 1.6172 2.3634 0.5638 - 1135CDL2 P311000 7.170 5.275 13.671 0.1605 -0.2515 -0.0276 - 1135CDL2 OP3311001 7.036 5.245 13.616 0.1136 0.3478 -0.2419 - 1135CDL2 OP3411002 7.221 5.410 13.637 -0.0955 -0.0523 0.3773 - 1135CDL2 OP3111003 7.268 5.161 13.617 0.3591 -0.1798 0.1730 - 1135CDL2 OP3211004 7.159 5.266 13.830 0.2031 -0.3449 -0.0304 - 1135CDL2 C3111005 7.066 5.174 13.888 0.0210 0.0429 0.2865 - 1135CDL2 H31J11006 6.965 5.189 13.846 0.7747 -0.4528 -1.7602 - 1135CDL2 H31K11007 7.096 5.069 13.867 -0.9611 0.3182 -2.5726 - 1135CDL2 C211008 7.469 5.261 13.514 -0.2072 -0.3301 0.2781 - 1135CDL2 HG2211009 7.443 5.334 13.593 -0.8702 0.0054 -0.2521 - 1135CDL2 OG1211010 7.510 5.328 13.395 -0.2560 -0.2090 0.3248 - 1135CDL2 HO1211011 7.467 5.413 13.404 -1.5591 -0.8758 0.4036 - 1135CDL2 C111012 7.579 5.164 13.560 0.2133 0.1564 0.2988 - 1135CDL2 HG1111013 7.573 5.064 13.511 -1.5087 0.7657 -0.7201 - 1135CDL2 HG1211014 7.681 5.203 13.537 0.3748 -0.4009 0.0624 - 1135CDL2 P111015 7.629 5.027 13.778 -0.1733 -0.2947 0.0237 - 1135CDL2 OP1311016 7.539 4.914 13.747 -0.1330 -0.2312 -0.3316 - 1135CDL2 OP1411017 7.772 5.007 13.747 -0.1977 0.5311 -0.6203 - 1135CDL2 OP1111018 7.572 5.156 13.702 0.0596 -0.0389 0.2784 - 1135CDL2 OP1211019 7.607 5.076 13.929 0.4980 0.1877 -0.0380 - 1135CDL2 C1111020 7.636 4.980 14.031 0.2795 -0.0298 -0.1789 - 1135CDL2 H11J11021 7.566 4.894 14.018 -1.0869 0.9786 0.4272 - 1135CDL2 H11K11022 7.738 4.940 14.014 -0.5726 -2.9841 1.7188 - 1135CDL2 C1211023 7.647 5.045 14.170 -0.5450 0.0885 -0.1625 - 1135CDL2 H12J11024 7.742 5.102 14.166 0.3031 -1.3791 -1.1745 - 1135CDL2 O1211025 7.643 4.935 14.261 0.0722 -0.0543 -0.3107 - 1135CDL2 CA111026 7.711 4.957 14.374 -0.4903 -0.0529 0.0240 - 1135CDL2 OA111027 7.780 5.055 14.396 0.3548 -0.5200 -0.5015 - 1135CDL2 CA211028 7.678 4.856 14.483 -0.1329 -0.3733 -0.1584 - 1135CDL2 H2A11029 7.601 4.786 14.445 -0.3482 0.8766 -2.0546 - 1135CDL2 H2B11030 7.770 4.807 14.520 0.0616 -0.7237 -1.1036 - 1135CDL2 C1311031 7.530 5.138 14.202 -0.2496 0.3618 0.1377 - 1135CDL2 H13J11032 7.516 5.202 14.112 -0.4570 -0.1416 -0.1895 - 1135CDL2 H13K11033 7.443 5.069 14.199 0.4657 -0.5684 0.8360 - 1135CDL2 O1311034 7.527 5.209 14.326 0.8049 -0.0860 0.4181 - 1135CDL2 CB111035 7.609 5.312 14.346 0.5167 0.2425 -0.0289 - 1135CDL2 OB111036 7.685 5.354 14.259 0.2361 -0.3157 -0.5436 - 1135CDL2 CB211037 7.587 5.370 14.485 0.2515 0.1436 -0.0356 - 1135CDL2 H2D11038 7.494 5.323 14.524 -0.5769 1.4118 -0.4709 - 1135CDL2 H2E11039 7.577 5.480 14.482 1.8824 0.2864 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- 1135CDL2 H2Y11056 7.127 5.573 14.362 -0.7373 0.7793 0.1454 - 1135CDL2 CA311057 7.606 4.926 14.598 0.3432 -0.7053 0.3456 - 1135CDL2 H3A11058 7.507 4.956 14.558 1.2321 -0.8519 -1.9568 - 1135CDL2 H3B11059 7.661 5.015 14.635 -0.2602 -0.4953 0.7436 - 1135CDL2 CA411060 7.578 4.828 14.712 -0.2539 -0.7206 0.1944 - 1135CDL2 H4A11061 7.672 4.801 14.764 -0.2522 -2.4409 -0.7021 - 1135CDL2 H4B11062 7.530 4.732 14.683 -0.6249 -0.4724 -0.0196 - 1135CDL2 CA511063 7.496 4.892 14.824 -0.0813 0.4356 -0.3525 - 1135CDL2 H5A11064 7.566 4.969 14.864 2.3272 -1.7024 -0.4471 - 1135CDL2 H5B11065 7.422 4.957 14.772 -0.6888 1.9636 2.3811 - 1135CDL2 CA611066 7.437 4.797 14.928 0.4332 0.1220 -0.3452 - 1135CDL2 H6A11067 7.523 4.735 14.961 -0.8349 -1.2759 0.3373 - 1135CDL2 H6B11068 7.372 4.720 14.881 1.1755 -2.1443 2.3481 - 1135CDL2 CA711069 7.380 4.853 15.058 0.1403 -0.1984 -0.3317 - 1135CDL2 H7A11070 7.459 4.910 15.111 -1.1016 2.0409 -0.8644 - 1135CDL2 H7B11071 7.306 4.933 15.035 0.0264 0.5567 2.6199 - 1135CDL2 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0.7062 0.3489 - 1137CDL2 H16E11639 16.532 10.950 15.347 -1.3798 0.7881 -0.2087 - 1137CDL2 CB1711640 16.631 11.142 15.373 -0.4531 0.1432 -0.0112 - 1137CDL2 H17D11641 16.590 11.182 15.277 -1.8230 -0.9160 0.1299 - 1137CDL2 H17E11642 16.633 11.231 15.439 -2.4767 -0.6502 1.1292 - 1137CDL2 CB1811643 16.777 11.100 15.355 -0.5219 -0.0529 -0.1220 - 1137CDL2 H18D11644 16.792 11.013 15.287 -2.2483 1.1508 -2.0730 - 1137CDL2 H18E11645 16.842 11.181 15.317 0.4653 -1.5415 -1.6182 - 1137CDL2 H18F11646 16.816 11.069 15.454 1.2488 -0.8928 -1.0816 - 1137CDL2 CC311647 16.026 12.508 14.288 0.1065 -0.5711 0.3640 - 1137CDL2 H3R11648 15.957 12.565 14.353 0.2426 1.4671 -1.2641 - 1137CDL2 H3S11649 16.043 12.591 14.217 0.8801 -0.5835 0.5248 - 1137CDL2 CC411650 16.158 12.471 14.358 0.8128 -0.3982 -0.8898 - 1137CDL2 H4R11651 16.209 12.385 14.309 0.9859 -1.7298 1.6740 - 1137CDL2 H4S11652 16.140 12.433 14.460 1.3156 0.5735 -0.4422 - 1137CDL2 CC511653 16.253 12.590 14.343 0.1889 0.1843 -0.1713 - 1137CDL2 H5R11654 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H7X11955 8.201 10.369 15.173 -0.2000 -0.4275 0.2246 - 1138CDL2 H7Y11956 8.306 10.506 15.212 1.4940 -1.3699 -0.8501 - 1138CDL2 CD811957 8.104 10.558 15.225 0.2339 -0.3159 0.0522 - 1138CDL2 H8X11958 8.161 10.645 15.264 -1.0264 0.6644 -0.2993 - 1138CDL2 H8Y11959 8.044 10.593 15.139 -1.0740 1.2191 1.5795 - 1138CDL2 CD911960 8.049 10.469 15.333 0.1521 0.1890 0.4147 - 1138CDL2 H9X11961 7.978 10.398 15.286 0.6983 0.2072 -0.4354 - 1138CDL2 CD1011962 8.062 10.484 15.466 0.0192 -0.3028 0.4941 - 1138CDL2 H10X11963 8.031 10.408 15.538 -3.5180 0.8771 0.2290 - 1138CDL2 CD1111964 8.152 10.582 15.535 0.2148 0.2890 -0.6005 - 1138CDL2 H11X11965 8.214 10.635 15.459 -0.3115 -3.2430 -3.4805 - 1138CDL2 H11Y11966 8.226 10.521 15.591 -2.4864 -0.3016 2.3067 - 1138CDL2 CD1211967 8.072 10.681 15.619 0.0990 -0.0330 -0.3149 - 1138CDL2 H12X11968 7.971 10.664 15.661 -0.5835 1.5556 -1.2808 - 1138CDL2 H12Y11969 8.057 10.782 15.573 2.3945 0.5153 0.1039 - 1138CDL2 CD1311970 8.138 10.706 15.755 -0.1463 -0.0498 -0.1961 - 1138CDL2 H13X11971 8.238 10.738 15.721 -0.9651 3.6371 0.8430 - 1138CDL2 H13Y11972 8.123 10.614 15.815 -0.8986 0.6444 0.6953 - 1138CDL2 CD1411973 8.082 10.829 15.826 -0.1079 0.1571 -0.5281 - 1138CDL2 H14X11974 8.057 10.913 15.757 1.6305 4.6533 4.2939 - 1138CDL2 H14Y11975 7.994 10.779 15.874 -0.5346 0.7956 -0.6426 - 1138CDL2 CD1511976 8.177 10.881 15.934 0.0308 -0.0454 -0.5352 - 1138CDL2 H15X11977 8.183 10.809 16.018 -1.4064 0.4207 -0.0381 - 1138CDL2 H15Y11978 8.282 10.881 15.895 1.5580 -0.6473 3.5447 - 1138CDL2 CD1611979 8.122 11.000 16.013 0.1994 -0.9146 0.8958 - 1138CDL2 H16X11980 8.020 10.975 16.047 -2.2772 2.3530 -3.9389 - 1138CDL2 H16Y11981 8.100 11.084 15.944 1.3239 -0.5035 1.0157 - 1138CDL2 CD1711982 8.222 11.050 16.117 0.1455 0.7125 0.1406 - 1138CDL2 H17X11983 8.326 11.041 16.080 -1.5553 3.2552 -5.2987 - 1138CDL2 H17Y11984 8.204 11.158 16.137 0.7968 0.9493 -0.4880 - 1138CDL2 CD1811985 8.206 10.973 16.248 0.4447 0.7900 0.2453 - 1138CDL2 H18X11986 8.106 10.998 16.289 -0.2352 -1.4806 -0.0015 - 1138CDL2 H18Y11987 8.210 10.863 16.230 -0.3308 0.4552 2.1006 - 1138CDL2 H18Z11988 8.269 11.008 16.333 -0.6463 0.8459 1.0314 - 1139CDL2 C311989 6.768 13.420 14.020 -0.2360 -0.8180 -0.2787 - 1139CDL2 HG3111990 6.812 13.320 14.001 0.3940 -0.6288 0.2160 - 1139CDL2 HG3211991 6.689 13.441 13.944 -1.9150 -1.3273 1.3169 - 1139CDL2 P311992 6.632 13.314 14.220 -0.1104 0.0576 0.0784 - 1139CDL2 OP3311993 6.720 13.197 14.236 0.4716 0.5184 0.2222 - 1139CDL2 OP3411994 6.514 13.297 14.133 -0.0713 0.3359 -0.0407 - 1139CDL2 OP3111995 6.718 13.432 14.153 0.3086 -0.3644 -0.1067 - 1139CDL2 OP3211996 6.612 13.376 14.366 -0.0592 0.1405 0.0514 - 1139CDL2 C3111997 6.714 13.466 14.413 0.2257 -0.0030 -0.2977 - 1139CDL2 H31J11998 6.728 13.552 14.345 -1.4267 1.1774 0.8548 - 1139CDL2 H31K11999 6.812 13.415 14.420 -0.5231 -2.0422 -4.0301 - 1139CDL2 C212000 6.887 13.517 14.008 -0.5720 -0.3473 0.1553 - 1139CDL2 HG2212001 6.848 13.619 14.026 -1.5336 -0.3857 -1.6350 - 1139CDL2 OG1212002 6.953 13.525 13.882 0.2229 -0.2599 0.5829 - 1139CDL2 HO1212003 7.044 13.532 13.909 0.4409 1.1230 -0.5030 - 1139CDL2 C112004 6.988 13.498 14.122 0.0438 -0.7472 -0.4613 - 1139CDL2 HG1112005 6.954 13.557 14.210 0.9945 0.7982 -1.1236 - 1139CDL2 HG1212006 6.988 13.398 14.171 -0.7107 -0.8911 -0.7409 - 1139CDL2 P112007 7.182 13.676 14.108 0.0621 0.3310 -0.5077 - 1139CDL2 OP1312008 7.263 13.714 13.990 0.6670 -0.8209 -0.4708 - 1139CDL2 OP1412009 7.071 13.765 14.149 -0.0359 -0.0474 0.0225 - 1139CDL2 OP1112010 7.122 13.530 14.083 -0.1301 0.3496 -0.1660 - 1139CDL2 OP1212011 7.267 13.639 14.239 -0.2716 0.1059 -0.3547 - 1139CDL2 C1112012 7.265 13.518 14.314 0.8623 0.0372 -0.4321 - 1139CDL2 H11J12013 7.347 13.453 14.276 -0.2697 -0.8755 -1.2949 - 1139CDL2 H11K12014 7.175 13.454 14.302 1.4847 -0.9730 0.2433 - 1139CDL2 C1212015 7.267 13.541 14.467 -0.1910 0.1570 -0.4353 - 1139CDL2 H12J12016 7.361 13.591 14.499 -0.1337 -0.2649 0.0404 - 1139CDL2 O1212017 7.255 13.413 14.530 0.0590 0.2693 -0.1601 - 1139CDL2 CA112018 7.290 13.409 14.658 -0.9948 0.1003 0.1209 - 1139CDL2 OA112019 7.357 13.492 14.719 -0.5627 -0.0293 -0.1777 - 1139CDL2 CA212020 7.238 13.277 14.713 -0.4563 -0.0686 0.2308 - 1139CDL2 H2A12021 7.201 13.298 14.816 0.4511 3.6561 -0.1857 - 1139CDL2 H2B12022 7.151 13.239 14.656 -2.8884 2.1879 2.3968 - 1139CDL2 C1312023 7.146 13.625 14.511 0.3948 0.6100 0.3063 - 1139CDL2 H13J12024 7.136 13.698 14.428 -0.7175 -0.5500 -0.5901 - 1139CDL2 H13K12025 7.058 13.557 14.508 -0.9014 2.2505 1.0338 - 1139CDL2 O1312026 7.161 13.692 14.637 0.1064 -0.1817 0.7661 - 1139CDL2 CB112027 7.085 13.667 14.744 0.0078 0.1137 0.7696 - 1139CDL2 OB112028 6.998 13.584 14.764 -0.4334 0.3295 -0.3145 - 1139CDL2 CB212029 7.111 13.783 14.839 0.3928 0.4304 0.2795 - 1139CDL2 H2D12030 7.117 13.881 14.787 -2.6034 0.1217 -0.7024 - 1139CDL2 H2E12031 7.210 13.761 14.884 -0.4725 -1.5979 1.1960 - 1139CDL2 C3212032 6.671 13.523 14.549 -0.1175 -0.0976 -0.3693 - 1139CDL2 H32J12033 6.741 13.600 14.589 -0.1119 0.8701 -2.2385 - 1139CDL2 O3212034 6.672 13.425 14.653 -0.0228 0.4571 0.1596 - 1139CDL2 CC112035 6.785 13.362 14.685 -0.4076 -0.5654 -0.5211 - 1139CDL2 OC112036 6.894 13.369 14.630 -0.0591 -0.2474 0.2003 - 1139CDL2 CC212037 6.736 13.269 14.795 -0.2586 -0.5248 -0.4101 - 1139CDL2 H2R12038 6.639 13.224 14.764 -0.5604 -1.3900 1.7796 - 1139CDL2 H2S12039 6.816 13.192 14.802 1.2899 1.1159 -0.1239 - 1139CDL2 C3312040 6.545 13.610 14.549 0.1062 0.2176 -0.3476 - 1139CDL2 H33J12041 6.455 13.556 14.585 2.0234 -0.2173 3.7591 - 1139CDL2 H33K12042 6.513 13.615 14.442 0.1044 0.5775 -0.3342 - 1139CDL2 O3312043 6.565 13.740 14.605 0.4092 -0.1380 0.3641 - 1139CDL2 CD112044 6.565 13.781 14.732 0.2327 0.2885 0.2251 - 1139CDL2 OD112045 6.565 13.898 14.768 -0.2630 0.3225 0.1319 - 1139CDL2 CD212046 6.553 13.663 14.827 0.0161 0.3666 0.2788 - 1139CDL2 H2X12047 6.464 13.605 14.795 0.6452 -0.4556 0.0161 - 1139CDL2 H2Y12048 6.644 13.599 14.825 -0.3776 -0.2353 1.3380 - 1139CDL2 CA312049 7.330 13.155 14.711 0.5437 0.6936 0.0348 - 1139CDL2 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H8B12066 7.133 12.877 15.298 2.5412 -2.4209 1.6961 - 1139CDL2 CA912067 7.128 12.778 15.102 0.0496 0.2953 -0.3879 - 1139CDL2 H9A12068 7.175 12.783 15.003 -0.8393 -1.0496 -0.8652 - 1139CDL2 CA1012069 7.010 12.713 15.100 0.5186 -0.5910 0.6001 - 1139CDL2 H10A12070 6.985 12.669 15.002 -0.3969 -0.9788 1.0103 - 1139CDL2 CA1112071 6.916 12.714 15.216 -0.8507 -0.2488 -0.5182 - 1139CDL2 H11A12072 6.827 12.777 15.191 -1.5337 -0.6483 0.8564 - 1139CDL2 H11B12073 6.976 12.757 15.299 -2.4938 -0.1407 0.6246 - 1139CDL2 CA1212074 6.857 12.573 15.226 -0.5683 -0.3505 -0.2215 - 1139CDL2 H12A12075 6.784 12.547 15.146 -0.6838 1.3495 -0.6851 - 1139CDL2 H12B12076 6.940 12.499 15.231 -1.6646 -1.6263 -0.7782 - 1139CDL2 CA1312077 6.773 12.555 15.352 -0.1259 -0.3201 0.0773 - 1139CDL2 H13A12078 6.701 12.640 15.356 1.8722 1.3602 0.4072 - 1139CDL2 H13B12079 6.718 12.460 15.336 3.1992 -2.1429 -0.6423 - 1139CDL2 CA1412080 6.836 12.545 15.492 -0.6168 -0.7051 0.2687 - 1139CDL2 H14A12081 6.767 12.536 15.578 -0.6181 0.5422 0.4029 - 1139CDL2 H14B12082 6.901 12.635 15.498 -0.1564 -0.8119 -2.7450 - 1139CDL2 CA1512083 6.927 12.422 15.492 0.4157 0.0548 0.3584 - 1139CDL2 H15A12084 7.023 12.438 15.437 1.6898 -2.6901 1.7948 - 1139CDL2 H15B12085 6.878 12.338 15.438 0.0625 0.6692 -0.2883 - 1139CDL2 CA1612086 6.938 12.355 15.628 0.0186 0.5926 0.6695 - 1139CDL2 H16A12087 6.952 12.430 15.709 0.2460 3.2889 -1.8913 - 1139CDL2 H16B12088 6.839 12.324 15.667 0.5859 -3.6985 -1.2662 - 1139CDL2 CA1712089 7.041 12.243 15.644 -0.1420 0.2735 -0.6105 - 1139CDL2 H17A12090 7.139 12.293 15.627 -0.4011 0.8200 -0.5110 - 1139CDL2 H17B12091 7.018 12.182 15.554 0.9406 3.3919 -2.9832 - 1139CDL2 CA1812092 7.039 12.157 15.771 0.4729 0.0647 -0.7326 - 1139CDL2 H18A12093 6.949 12.092 15.776 -2.9991 4.8948 0.4396 - 1139CDL2 H18B12094 7.040 12.226 15.858 0.2495 2.5644 -2.6922 - 1139CDL2 H18C12095 7.132 12.098 15.781 -1.2337 -2.1487 1.9457 - 1139CDL2 CB312096 7.006 13.799 14.949 -0.0622 -0.4297 -0.0277 - 1139CDL2 H3D12097 6.916 13.742 14.917 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0.9158 -1.4179 0.2979 - 1139CDL2 CB912114 7.261 13.267 15.430 0.1388 -0.0354 0.2433 - 1139CDL2 H9D12115 7.295 13.217 15.339 1.8473 0.1033 0.8039 - 1139CDL2 CB1012116 7.242 13.203 15.547 -0.0476 -0.0020 0.2302 - 1139CDL2 H10D12117 7.277 13.099 15.552 1.6943 0.5318 -0.7521 - 1139CDL2 CB1112118 7.198 13.245 15.684 0.1997 0.4510 0.1717 - 1139CDL2 H11D12119 7.090 13.216 15.690 0.0185 1.1085 0.1039 - 1139CDL2 H11E12120 7.194 13.354 15.704 -1.3717 1.1488 -3.8383 - 1139CDL2 CB1212121 7.260 13.165 15.799 -0.2260 0.0299 0.1185 - 1139CDL2 H12D12122 7.243 13.056 15.784 -0.6312 0.3515 -1.8035 - 1139CDL2 H12E12123 7.204 13.195 15.889 -1.1555 -1.4305 0.0372 - 1139CDL2 CB1312124 7.409 13.196 15.813 -0.1575 -0.1389 -0.2053 - 1139CDL2 H13D12125 7.463 13.191 15.716 -2.2898 -1.0152 -1.3582 - 1139CDL2 H13E12126 7.419 13.294 15.864 0.6213 0.1693 -0.9335 - 1139CDL2 CB1412127 7.467 13.081 15.896 0.5587 -0.3813 -1.0147 - 1139CDL2 H14D12128 7.400 13.066 15.984 -0.6439 -0.8353 -2.0142 - 1139CDL2 H14E12129 7.468 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1.195 13.596 -0.3483 -0.0476 -0.1912 - 1143CDL2 C1113004 4.708 1.152 13.666 -0.2440 -0.0127 0.0024 - 1143CDL2 H11J13005 4.620 1.157 13.599 -0.1867 0.8535 -0.0024 - 1143CDL2 H11K13006 4.684 1.227 13.744 -0.8036 1.9816 -2.0787 - 1143CDL2 C1213007 4.728 1.015 13.733 0.4008 0.0235 -0.1077 - 1143CDL2 H12J13008 4.712 0.933 13.660 1.7872 0.9836 -1.4892 - 1143CDL2 O1213009 4.634 0.997 13.840 0.4283 0.1374 -0.0653 - 1143CDL2 CA113010 4.612 0.875 13.888 -0.0485 0.2549 0.0135 - 1143CDL2 OA113011 4.667 0.777 13.839 0.0785 0.4352 -0.2018 - 1143CDL2 CA213012 4.507 0.878 13.998 0.4219 0.5017 0.4585 - 1143CDL2 H2A13013 4.417 0.826 13.959 -0.3833 0.3234 2.5762 - 1143CDL2 H2B13014 4.475 0.984 14.009 -1.3183 0.2092 -1.6659 - 1143CDL2 C1313015 4.873 0.995 13.782 0.2755 -0.3214 0.1306 - 1143CDL2 H13J13016 4.938 1.014 13.694 1.4507 0.9960 1.2731 - 1143CDL2 H13K13017 4.892 0.890 13.811 2.7928 -0.5347 -2.2808 - 1143CDL2 O1313018 4.911 1.083 13.888 0.2415 0.1168 -0.2187 - 1143CDL2 CB113019 4.930 1.039 14.013 -0.3925 0.2132 -0.0869 - 1143CDL2 OB113020 4.895 0.927 14.047 0.3560 -0.0874 -0.3157 - 1143CDL2 CB213021 5.003 1.145 14.094 0.4549 -0.5024 0.0815 - 1143CDL2 H2D13022 5.103 1.157 14.048 0.9344 -1.4943 0.8459 - 1143CDL2 H2E13023 4.954 1.243 14.076 1.2200 -0.0849 0.2442 - 1143CDL2 C3213024 5.428 1.332 13.808 0.2469 -0.2234 0.2066 - 1143CDL2 H32J13025 5.367 1.240 13.799 -0.6417 0.2040 1.7660 - 1143CDL2 O3213026 5.374 1.439 13.887 0.2642 -0.1141 0.0651 - 1143CDL2 CC113027 5.243 1.430 13.906 0.3163 0.0007 0.4771 - 1143CDL2 OC113028 5.182 1.326 13.888 0.4673 -0.0113 0.0420 - 1143CDL2 CC213029 5.175 1.561 13.944 0.0504 -0.0195 0.0775 - 1143CDL2 H2R13030 5.226 1.645 13.891 0.1816 0.3699 0.8164 - 1143CDL2 H2S13031 5.073 1.562 13.902 -0.0586 0.9521 0.3711 - 1143CDL2 C3313032 5.547 1.278 13.888 0.1145 -0.3953 0.2901 - 1143CDL2 H33J13033 5.574 1.182 13.838 3.1266 -0.0121 1.1606 - 1143CDL2 H33K13034 5.623 1.354 13.861 -1.6756 1.2603 -0.0482 - 1143CDL2 O3313035 5.523 1.264 14.029 -0.4480 0.5381 0.2845 - 1143CDL2 CD113036 5.615 1.316 14.110 -0.3159 0.5864 0.0988 - 1143CDL2 OD113037 5.725 1.360 14.078 -0.1411 0.1462 0.0976 - 1143CDL2 CD213038 5.564 1.310 14.253 0.6072 0.2129 0.4221 - 1143CDL2 H2X13039 5.617 1.391 14.307 0.0936 -0.2439 1.5945 - 1143CDL2 H2Y13040 5.599 1.217 14.302 2.1449 1.5246 1.8003 - 1143CDL2 CA313041 4.539 0.813 14.132 -0.0344 0.3868 0.5041 - 1143CDL2 H3A13042 4.491 0.713 14.135 1.1595 -0.1810 0.8234 - 1143CDL2 H3B13043 4.648 0.803 14.153 0.2798 1.1767 -0.7367 - 1143CDL2 CA413044 4.476 0.902 14.240 -0.0090 0.4861 0.4370 - 1143CDL2 H4A13045 4.380 0.926 14.190 -0.2972 -1.3309 0.1198 - 1143CDL2 H4B13046 4.527 1.000 14.240 0.8335 0.0534 0.8319 - 1143CDL2 CA513047 4.463 0.835 14.377 0.0224 0.2289 0.3178 - 1143CDL2 H5A13048 4.561 0.789 14.403 0.0553 0.3301 0.3836 - 1143CDL2 H5B13049 4.391 0.752 14.363 1.5513 -1.0156 -0.2677 - 1143CDL2 CA613050 4.412 0.923 14.491 -0.1739 0.5041 0.0168 - 1143CDL2 H6A13051 4.496 0.989 14.521 0.6237 -0.6076 0.2319 - 1143CDL2 H6B13052 4.335 0.984 14.440 0.6643 1.2135 -0.4086 - 1143CDL2 CA713053 4.359 0.861 14.620 0.1703 0.0752 -0.0457 - 1143CDL2 H7A13054 4.441 0.825 14.686 -0.6637 2.2600 2.2147 - 1143CDL2 H7B13055 4.298 0.771 14.600 0.0954 -0.1946 1.3783 - 1143CDL2 CA813056 4.271 0.952 14.708 -0.3139 0.3664 -0.8328 - 1143CDL2 H8A13057 4.194 0.998 14.642 0.4412 -0.5020 -2.3349 - 1143CDL2 H8B13058 4.223 0.890 14.786 2.4598 -0.5817 0.1608 - 1143CDL2 CA913059 4.353 1.062 14.769 -0.0748 -0.2626 -0.0040 - 1143CDL2 H9A13060 4.433 1.103 14.706 -2.2653 3.6475 -0.3425 - 1143CDL2 CA1013061 4.343 1.120 14.889 -0.0360 -0.0411 -0.1097 - 1143CDL2 H10A13062 4.406 1.209 14.908 -0.9765 0.1695 2.0921 - 1143CDL2 CA1113063 4.244 1.081 14.995 -0.1773 0.0287 -0.2082 - 1143CDL2 H11A13064 4.291 1.024 15.077 0.9076 -0.1606 -0.9695 - 1143CDL2 H11B13065 4.172 1.006 14.957 -0.1492 -0.0259 -0.1464 - 1143CDL2 CA1213066 4.168 1.197 15.061 0.0485 0.0085 0.0744 - 1143CDL2 H12A13067 4.245 1.265 15.105 0.8957 -0.5344 -0.5627 - 1143CDL2 H12B13068 4.123 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1151CDL2 H7A15038 14.897 7.036 15.446 2.7307 -1.4594 1.6814 - 1151CDL2 H7B15039 14.900 7.028 15.259 0.3167 -0.8904 -0.6799 - 1151CDL2 CA815040 15.032 6.904 15.374 -0.4912 0.3721 -1.0863 - 1151CDL2 H8A15041 15.036 6.813 15.311 0.4262 -2.1354 2.5461 - 1151CDL2 H8B15042 15.029 6.864 15.478 -3.2853 -0.0042 -1.2791 - 1151CDL2 CA915043 15.146 7.000 15.357 -0.2972 0.2802 -0.2637 - 1151CDL2 H9A15044 15.148 7.052 15.261 1.0199 -1.2390 -1.0803 - 1151CDL2 CA1015045 15.252 7.028 15.435 -1.0126 0.7216 0.5437 - 1151CDL2 H10A15046 15.328 7.099 15.399 -0.9586 0.6081 0.4288 - 1151CDL2 CA1115047 15.287 6.956 15.562 -0.7262 0.0528 0.0864 - 1151CDL2 H11A15048 15.254 6.851 15.551 0.0877 -0.3680 1.5642 - 1151CDL2 H11B15049 15.398 6.948 15.569 -0.7799 0.9763 2.2707 - 1151CDL2 CA1215050 15.218 7.016 15.684 -0.5989 -0.2649 0.3156 - 1151CDL2 H12A15051 15.232 7.126 15.692 -1.2312 -0.0482 -1.6037 - 1151CDL2 H12B15052 15.112 6.997 15.655 -0.5237 -1.9745 1.1536 - 1151CDL2 CA1315053 15.255 6.954 15.819 -0.1836 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1151CDL2 H18E15117 15.198 5.863 16.079 -0.1289 -2.2754 1.4126 - 1151CDL2 H18F15118 15.060 5.843 15.955 2.0703 -0.7102 -0.5605 - 1151CDL2 CC315119 14.188 6.405 14.932 -0.2547 -0.7365 0.7123 - 1151CDL2 H3R15120 14.114 6.360 15.002 -0.2861 -0.9654 0.5261 - 1151CDL2 H3S15121 14.229 6.325 14.868 -0.3895 -0.9639 0.9158 - 1151CDL2 CC415122 14.303 6.471 15.008 -0.3446 -0.1606 0.3431 - 1151CDL2 H4R15123 14.381 6.523 14.949 0.5345 -2.4888 -0.5364 - 1151CDL2 H4S15124 14.258 6.555 15.066 -0.4100 -1.2430 1.8796 - 1151CDL2 CC515125 14.379 6.370 15.095 -0.4435 -0.6928 -0.1748 - 1151CDL2 H5R15126 14.436 6.291 15.041 0.5745 -0.0988 0.0411 - 1151CDL2 H5S15127 14.313 6.318 15.168 -0.7845 0.8419 0.6204 - 1151CDL2 CC615128 14.483 6.437 15.185 -0.4706 -0.1160 -0.5644 - 1151CDL2 H6R15129 14.439 6.516 15.250 -0.0907 1.1778 -1.8866 - 1151CDL2 H6S15130 14.565 6.477 15.122 0.7723 -2.4143 -0.3969 - 1151CDL2 CC715131 14.536 6.329 15.280 -0.4411 -0.2772 -0.7490 - 1151CDL2 H7R15132 14.461 6.297 15.355 -0.7331 0.0015 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0.5740 0.4442 - 1151CDL2 H13S15149 15.071 6.631 15.414 0.3641 0.2089 2.8629 - 1151CDL2 CC1415150 15.259 6.536 15.388 0.2496 -0.3935 -0.2420 - 1151CDL2 H14R15151 15.323 6.591 15.459 -2.2746 0.7302 1.1645 - 1151CDL2 H14S15152 15.300 6.435 15.369 0.3183 -0.4894 0.4445 - 1151CDL2 CC1515153 15.268 6.609 15.254 -0.0464 0.4564 0.1929 - 1151CDL2 H15R15154 15.217 6.537 15.186 1.4242 0.5631 -1.0558 - 1151CDL2 H15S15155 15.216 6.707 15.244 -1.9898 -0.5665 0.1983 - 1151CDL2 CC1615156 15.412 6.616 15.202 -0.0818 -0.1460 0.0147 - 1151CDL2 H16R15157 15.450 6.511 15.202 -0.2879 -0.2133 2.7685 - 1151CDL2 H16S15158 15.410 6.643 15.094 -0.4144 -0.6100 -0.0941 - 1151CDL2 CC1715159 15.516 6.704 15.270 0.1333 -0.3429 -0.0652 - 1151CDL2 H17R15160 15.535 6.667 15.373 0.5692 -0.5011 -0.2009 - 1151CDL2 H17S15161 15.466 6.801 15.291 1.3033 -0.0124 1.1518 - 1151CDL2 CC1815162 15.642 6.728 15.188 0.3322 0.1920 0.3823 - 1151CDL2 H18R15163 15.692 6.630 15.174 -0.7009 -0.1167 -1.0584 - 1151CDL2 H18S15164 15.613 6.779 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1.2717 - 1152CDL2 CB415323 12.027 3.207 15.867 -0.4142 0.5590 -0.1194 - 1152CDL2 H4D15324 11.981 3.244 15.773 -2.0620 -1.0113 0.0712 - 1152CDL2 H4E15325 12.137 3.224 15.865 -0.4918 1.0119 -0.5848 - 1152CDL2 CB515326 11.972 3.293 15.981 0.2919 0.8355 0.0088 - 1152CDL2 H5D15327 11.870 3.261 16.009 -0.7818 2.9301 -1.5141 - 1152CDL2 H5E15328 11.977 3.395 15.939 0.1310 0.8569 0.0394 - 1152CDL2 CB615329 12.066 3.299 16.102 -0.2086 0.5904 0.4099 - 1152CDL2 H6D15330 12.082 3.200 16.150 1.4952 -0.4643 -2.2958 - 1152CDL2 H6E15331 12.165 3.336 16.067 -0.2538 0.3804 0.0509 - 1152CDL2 CB715332 12.008 3.383 16.216 -0.2817 0.1895 0.6466 - 1152CDL2 H7D15333 11.908 3.341 16.240 0.5265 -1.5961 0.9031 - 1152CDL2 H7E15334 11.988 3.484 16.174 -4.9411 -0.4317 1.2993 - 1152CDL2 CB815335 12.117 3.391 16.323 -0.0045 -0.3059 0.4021 - 1152CDL2 H8D15336 12.168 3.293 16.338 -0.9965 -0.8434 0.2384 - 1152CDL2 H8E15337 12.195 3.446 16.265 -1.1038 -0.3000 -1.0953 - 1152CDL2 CB915338 12.079 3.467 16.447 0.0058 0.6401 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0.2400 -0.3728 -0.0923 - 1152CDL2 H15D15355 12.342 4.046 16.861 -1.9896 -1.1627 3.1637 - 1152CDL2 H15E15356 12.388 3.887 16.819 -0.7842 -1.8963 -1.6843 - 1152CDL2 CB1615357 12.178 3.913 16.891 0.2429 -0.4202 -0.1298 - 1152CDL2 H16D15358 12.146 3.821 16.837 2.1829 -1.3356 0.2415 - 1152CDL2 H16E15359 12.105 3.994 16.873 1.6332 -0.1394 -4.6344 - 1152CDL2 CB1715360 12.197 3.899 17.042 -0.1721 -0.5485 -0.0800 - 1152CDL2 H17D15361 12.231 3.993 17.091 0.1597 -1.1534 0.8582 - 1152CDL2 H17E15362 12.283 3.828 17.049 -0.2787 -0.9248 -2.7585 - 1152CDL2 CB1815363 12.079 3.842 17.121 0.1775 -0.0582 0.7869 - 1152CDL2 H18D15364 11.993 3.902 17.085 0.5667 1.5264 2.4648 - 1152CDL2 H18E15365 12.096 3.873 17.227 -1.5870 -0.1157 1.1026 - 1152CDL2 H18F15366 12.056 3.734 17.107 -0.5807 0.1545 0.4094 - 1152CDL2 CC315367 11.966 3.694 15.779 0.6016 0.4701 0.0605 - 1152CDL2 H3R15368 12.068 3.736 15.765 1.4270 -1.7517 -0.7602 - 1152CDL2 H3S15369 11.979 3.589 15.815 -0.8097 -0.4759 -2.2115 - 1152CDL2 CC415370 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1.4982 2.1559 -2.0993 - 1154CDL2 CC815878 9.586 3.112 16.073 0.1240 0.1647 0.0196 - 1154CDL2 H8R15879 9.621 3.213 16.105 -1.3750 1.0208 -0.9873 - 1154CDL2 H8S15880 9.501 3.134 16.005 0.3344 0.7989 -0.0431 - 1154CDL2 CC915881 9.551 3.023 16.189 0.2048 -0.3584 -0.3536 - 1154CDL2 H9R15882 9.528 2.919 16.160 1.0033 -0.8391 0.7333 - 1154CDL2 CC1015883 9.536 3.058 16.317 -0.0888 0.2476 -0.5661 - 1154CDL2 H10R15884 9.501 2.976 16.382 -0.8155 -0.0817 -1.3818 - 1154CDL2 CC1115885 9.565 3.197 16.366 0.3464 0.0345 -0.2173 - 1154CDL2 H11R15886 9.500 3.268 16.311 2.6992 0.0892 -2.9269 - 1154CDL2 H11S15887 9.670 3.213 16.334 0.6689 0.7564 1.1742 - 1154CDL2 CC1215888 9.560 3.233 16.515 0.2306 -0.4456 -0.0935 - 1154CDL2 H12R15889 9.579 3.342 16.515 0.4783 -0.4798 -1.2697 - 1154CDL2 H12S15890 9.638 3.172 16.565 0.3065 0.3269 0.7135 - 1154CDL2 CC1315891 9.428 3.217 16.590 -0.1210 -0.8911 -0.8095 - 1154CDL2 H13R15892 9.417 3.108 16.609 -0.0290 -0.5542 1.2545 - 1154CDL2 H13S15893 9.438 3.266 16.689 -2.0503 -0.4609 -0.8235 - 1154CDL2 CC1415894 9.309 3.277 16.517 -0.7735 -0.0826 0.9285 - 1154CDL2 H14R15895 9.211 3.248 16.560 -0.2633 -1.9474 0.8305 - 1154CDL2 H14S15896 9.321 3.238 16.414 1.2241 2.7501 0.0917 - 1154CDL2 CC1515897 9.304 3.429 16.500 -0.1571 -0.1434 0.2151 - 1154CDL2 H15R15898 9.393 3.460 16.441 -0.6248 -1.4788 -1.1844 - 1154CDL2 H15S15899 9.216 3.445 16.435 -1.3715 -1.4726 1.5214 - 1154CDL2 CC1615900 9.288 3.504 16.633 0.7244 -0.4019 0.4654 - 1154CDL2 H16R15901 9.389 3.499 16.681 -0.6437 -1.2064 3.3236 - 1154CDL2 H16S15902 9.219 3.450 16.702 0.7680 -0.8526 0.1446 - 1154CDL2 CC1715903 9.243 3.649 16.622 -0.0292 -0.6748 -0.0743 - 1154CDL2 H17R15904 9.205 3.699 16.714 -1.0095 0.0177 -0.8498 - 1154CDL2 H17S15905 9.154 3.653 16.556 0.2867 0.3420 -0.4483 - 1154CDL2 CC1815906 9.353 3.733 16.557 -0.7945 0.0992 -0.3676 - 1154CDL2 H18R15907 9.415 3.690 16.475 0.6251 -1.6012 1.5820 - 1154CDL2 H18S15908 9.306 3.825 16.517 1.3860 1.9254 1.2239 - 1154CDL2 H18T15909 9.426 3.770 16.632 -0.5482 -1.0062 -0.0675 - 1154CDL2 CD315910 9.695 3.371 15.437 0.1418 0.2087 0.4838 - 1154CDL2 H3X15911 9.716 3.443 15.519 -0.6976 -1.4703 2.1824 - 1154CDL2 H3Y15912 9.782 3.307 15.411 1.6589 1.6183 2.0696 - 1154CDL2 CD415913 9.580 3.281 15.484 0.0463 0.4128 0.6506 - 1154CDL2 H4X15914 9.539 3.218 15.403 -1.7621 1.2895 0.8827 - 1154CDL2 H4Y15915 9.617 3.214 15.564 0.8735 -0.7478 -0.7025 - 1154CDL2 CD515916 9.459 3.367 15.521 -0.4267 0.0371 -0.0553 - 1154CDL2 H5X15917 9.410 3.424 15.439 -0.0002 0.9420 0.3255 - 1154CDL2 H5Y15918 9.491 3.443 15.595 0.1735 0.9524 -1.2439 - 1154CDL2 CD615919 9.350 3.284 15.588 0.0513 -0.4599 0.1068 - 1154CDL2 H6X15920 9.398 3.227 15.671 -1.1423 -0.4967 0.7855 - 1154CDL2 H6Y15921 9.313 3.202 15.524 0.8146 -0.8162 0.1248 - 1154CDL2 CD715922 9.233 3.375 15.629 0.1713 -0.1660 -0.2219 - 1154CDL2 H7X15923 9.272 3.437 15.712 -1.6925 -0.7844 1.1033 - 1154CDL2 H7Y15924 9.204 3.445 15.548 -1.6833 -2.2237 -1.3507 - 1154CDL2 CD815925 9.114 3.294 15.680 0.2995 -0.0865 0.2114 - 1154CDL2 H8X15926 9.163 3.227 15.754 1.6270 1.1440 0.4490 - 1154CDL2 H8Y15927 9.085 3.222 15.601 -0.5767 1.0771 -0.5222 - 1154CDL2 CD915928 9.003 3.367 15.749 0.1798 -0.0635 -0.0008 - 1154CDL2 H9X15929 9.040 3.449 15.813 -0.4727 -1.6462 2.4080 - 1154CDL2 CD1015930 8.870 3.357 15.733 0.1667 -0.0261 0.0989 - 1154CDL2 H10X15931 8.808 3.428 15.789 2.1244 2.2958 -0.6618 - 1154CDL2 CD1115932 8.788 3.258 15.655 -0.1721 -0.1685 0.6377 - 1154CDL2 H11X15933 8.816 3.256 15.548 -2.5918 -0.3584 -0.0009 - 1154CDL2 H11Y15934 8.684 3.299 15.664 -0.0304 0.2086 0.5584 - 1154CDL2 CD1215935 8.781 3.112 15.699 -0.1251 -0.3685 -0.0365 - 1154CDL2 H12X15936 8.735 3.048 15.621 -1.9137 0.2346 0.5049 - 1154CDL2 H12Y15937 8.884 3.070 15.703 0.0788 -0.1089 -2.4070 - 1154CDL2 CD1315938 8.716 3.098 15.837 -0.0603 0.3443 0.0738 - 1154CDL2 H13X15939 8.607 3.116 15.824 -0.6226 -1.8276 1.7864 - 1154CDL2 H13Y15940 8.755 3.180 15.900 2.9703 -0.7675 -0.3604 - 1154CDL2 CD1415941 8.739 2.963 15.906 -0.1380 0.2366 -0.1136 - 1154CDL2 H14X15942 8.840 2.927 15.877 -0.9264 -2.5330 0.5749 - 1154CDL2 H14Y15943 8.665 2.888 15.871 -1.3173 1.0550 0.6475 - 1154CDL2 CD1515944 8.734 2.958 16.058 -0.4867 -0.0703 -0.1269 - 1154CDL2 H15X15945 8.819 3.016 16.099 -2.3500 2.0326 0.7650 - 1154CDL2 H15Y15946 8.749 2.852 16.089 1.9268 -0.7806 -3.7436 - 1154CDL2 CD1615947 8.607 3.014 16.124 -0.4616 -0.0621 -0.0882 - 1154CDL2 H16X15948 8.603 3.118 16.087 -0.8999 0.2455 0.8341 - 1154CDL2 H16Y15949 8.523 2.950 16.089 0.2225 -0.1620 -1.5812 - 1154CDL2 CD1715950 8.626 3.008 16.276 -0.7036 0.3485 -0.0332 - 1154CDL2 H17X15951 8.723 3.054 16.305 -0.2377 -0.2052 -0.7101 - 1154CDL2 H17Y15952 8.561 3.073 16.338 -0.7197 -0.4229 0.7377 - 1154CDL2 CD1815953 8.624 2.867 16.334 0.9845 0.2501 -0.1974 - 1154CDL2 H18X15954 8.546 2.810 16.280 0.6809 -0.3340 0.8742 - 1154CDL2 H18Y15955 8.599 2.872 16.442 1.1133 2.6671 -0.2535 - 1154CDL2 H18Z15956 8.718 2.809 16.325 0.4605 -0.6349 0.0037 - 1155CDL2 C315957 2.435 8.946 13.058 0.0423 -0.3287 0.2458 - 1155CDL2 HG3115958 2.361 8.898 13.126 1.2525 -1.6607 0.6221 - 1155CDL2 HG3215959 2.533 8.932 13.107 0.3704 -1.1763 -0.6531 - 1155CDL2 P315960 2.438 9.185 13.160 0.0739 0.2626 -0.0361 - 1155CDL2 OP3315961 2.390 9.318 13.116 -0.2840 0.0419 -0.3140 - 1155CDL2 OP3415962 2.582 9.169 13.192 0.0459 0.0557 -0.0051 - 1155CDL2 OP3115963 2.405 9.085 13.040 0.4476 -0.2390 0.2850 - 1155CDL2 OP3215964 2.342 9.127 13.275 0.0065 -0.3588 -0.4058 - 1155CDL2 C3115965 2.206 9.095 13.247 -0.1569 0.3857 -0.4595 - 1155CDL2 H31J15966 2.191 8.993 13.206 -0.0773 0.0748 0.3026 - 1155CDL2 H31K15967 2.167 9.171 13.176 -0.5899 -2.6946 -3.5434 - 1155CDL2 C215968 2.428 8.858 12.933 0.1530 0.2512 -0.1579 - 1155CDL2 HG2215969 2.335 8.886 12.878 0.0967 -0.3228 -0.3523 - 1155CDL2 OG1215970 2.543 8.884 12.854 0.5677 -0.0878 0.3376 - 1155CDL2 HO1215971 2.530 8.832 12.774 0.0566 -1.0925 1.0835 - 1155CDL2 C115972 2.425 8.706 12.950 0.2151 0.2349 -0.2210 - 1155CDL2 HG1115973 2.491 8.660 13.027 -0.6374 -1.4557 -0.4853 - 1155CDL2 HG1215974 2.456 8.659 12.855 -0.7297 1.0402 -0.9212 - 1155CDL2 P115975 2.229 8.643 13.117 0.1674 -0.1183 0.1189 - 1155CDL2 OP1315976 2.173 8.506 13.126 -0.4570 0.1317 0.0665 - 1155CDL2 OP1415977 2.143 8.762 13.131 -0.2974 -0.4520 0.1165 - 1155CDL2 OP1115978 2.295 8.650 12.971 0.2074 0.3923 0.1655 - 1155CDL2 OP1215979 2.356 8.650 13.215 0.1182 0.0803 0.1708 - 1155CDL2 C1115980 2.337 8.635 13.356 -0.2427 0.2408 0.1393 - 1155CDL2 H11J15981 2.244 8.690 13.377 -0.1897 -0.1200 1.2800 - 1155CDL2 H11K15982 2.416 8.689 13.412 0.7711 -0.6450 -0.4292 - 1155CDL2 C1215983 2.335 8.487 13.398 -0.3634 0.1098 -0.3124 - 1155CDL2 H12J15984 2.255 8.430 13.345 -0.4777 -0.3806 0.3880 - 1155CDL2 O1215985 2.308 8.486 13.538 -0.2587 -0.2019 -0.2959 - 1155CDL2 CA115986 2.177 8.494 13.561 -0.3164 0.2079 -0.7762 - 1155CDL2 OA115987 2.086 8.460 13.488 -0.3355 0.4744 -0.8764 - 1155CDL2 CA215988 2.161 8.554 13.700 0.2883 0.4702 -0.8199 - 1155CDL2 H2A15989 2.055 8.574 13.724 -0.0456 -1.7580 -0.3997 - 1155CDL2 H2B15990 2.204 8.657 13.694 1.1265 0.0654 -1.7897 - 1155CDL2 C1315991 2.464 8.406 13.371 -0.3698 -0.1036 0.3034 - 1155CDL2 H13J15992 2.476 8.387 13.262 0.6933 -1.3360 0.6427 - 1155CDL2 H13K15993 2.556 8.459 13.404 0.5531 -1.5160 -0.0473 - 1155CDL2 O1315994 2.444 8.281 13.437 0.2774 -0.4865 -0.2362 - 1155CDL2 CB115995 2.526 8.253 13.538 0.3372 -0.1634 -0.1910 - 1155CDL2 OB115996 2.645 8.276 13.544 0.2936 0.2893 -1.1462 - 1155CDL2 CB215997 2.442 8.201 13.655 0.4137 0.0214 -0.0584 - 1155CDL2 H2D15998 2.403 8.299 13.689 -1.7558 -0.9925 0.3587 - 1155CDL2 H2E15999 2.356 8.149 13.608 0.4368 -0.6916 0.7022 - 1155CDL2 C3216000 2.132 9.103 13.382 -0.2112 0.0184 -0.4611 - 1155CDL2 H32J16001 2.193 9.042 13.452 0.9800 0.7922 -0.8099 - 1155CDL2 O3216002 1.998 9.056 13.369 -0.3972 0.3599 0.2441 - 1155CDL2 CC116003 1.979 8.935 13.424 -0.2764 0.1008 -0.2949 - 1155CDL2 OC116004 1.924 8.842 13.368 0.1858 -0.2894 -0.1067 - 1155CDL2 CC216005 2.019 8.923 13.570 -0.1300 -0.0613 -0.3462 - 1155CDL2 H2R16006 2.116 8.868 13.577 -0.1541 -0.0138 0.2872 - 1155CDL2 H2S16007 2.038 9.022 13.616 1.6437 -0.6140 0.1232 - 1155CDL2 C3316008 2.134 9.244 13.443 -0.4255 -0.0777 -0.2254 - 1155CDL2 H33J16009 2.057 9.294 13.380 -0.6313 1.3375 1.1546 - 1155CDL2 H33K16010 2.234 9.289 13.420 0.3887 -1.7632 -0.0326 - 1155CDL2 O3316011 2.102 9.247 13.582 0.2421 0.3453 -0.0748 - 1155CDL2 CD116012 2.169 9.322 13.670 -0.0195 0.0015 0.4175 - 1155CDL2 OD116013 2.237 9.419 13.642 -0.2140 -0.0944 -0.3835 - 1155CDL2 CD216014 2.143 9.267 13.809 0.5980 -0.1372 0.4817 - 1155CDL2 H2X16015 2.050 9.207 13.819 -0.0483 0.6300 -0.9601 - 1155CDL2 H2Y16016 2.238 9.217 13.837 1.6809 1.2917 -0.6836 - 1155CDL2 CA316017 2.229 8.476 13.813 -0.7312 0.2587 -0.3567 - 1155CDL2 H3A16018 2.339 8.474 13.799 -0.7233 0.2748 -0.2933 - 1155CDL2 H3B16019 2.191 8.371 13.814 0.2293 -0.0784 -1.3927 - 1155CDL2 CA416020 2.195 8.530 13.952 0.7482 -0.1762 0.1875 - 1155CDL2 H4A16021 2.212 8.640 13.946 -0.3978 -0.0048 -0.0822 - 1155CDL2 H4B16022 2.092 8.520 13.993 0.9281 -0.4245 0.5760 - 1155CDL2 CA516023 2.299 8.466 14.044 0.3785 -0.3976 0.4476 - 1155CDL2 H5A16024 2.257 8.365 14.066 0.6625 -0.3499 1.2162 - 1155CDL2 H5B16025 2.400 8.444 14.004 -0.3503 -0.1163 -1.5213 - 1155CDL2 CA616026 2.300 8.536 14.180 -0.3547 -0.0992 0.3010 - 1155CDL2 H6A16027 2.195 8.567 14.201 -0.7253 0.1007 -1.9085 - 1155CDL2 H6B16028 2.356 8.632 14.188 -1.6218 0.6207 0.5279 - 1155CDL2 CA716029 2.352 8.441 14.289 -1.0375 -0.1446 0.6067 - 1155CDL2 H7A16030 2.296 8.345 14.293 0.3374 -0.9895 -0.4122 - 1155CDL2 H7B16031 2.450 8.398 14.259 -0.9927 0.7433 -0.5464 - 1155CDL2 CA816032 2.339 8.498 14.430 -0.1550 0.0170 0.6184 - 1155CDL2 H8A16033 2.233 8.526 14.449 0.6027 2.4574 1.2081 - 1155CDL2 H8B16034 2.403 8.587 14.448 2.1041 -1.4019 -0.3738 - 1155CDL2 CA916035 2.379 8.399 14.536 -0.1826 -0.4259 0.2241 - 1155CDL2 H9A16036 2.300 8.327 14.563 0.0741 -1.0707 -0.7574 - 1155CDL2 CA1016037 2.485 8.408 14.617 0.0406 -0.1381 -0.1056 - 1155CDL2 H10A16038 2.495 8.326 14.690 2.2987 1.3736 1.3021 - 1155CDL2 CA1116039 2.606 8.497 14.613 -0.2352 0.2494 0.0035 - 1155CDL2 H11A16040 2.702 8.445 14.635 -0.6720 1.0779 3.9514 - 1155CDL2 H11B16041 2.617 8.544 14.513 -3.4263 1.6773 0.2987 - 1155CDL2 CA1216042 2.604 8.614 14.711 -0.0961 0.0009 0.2804 - 1155CDL2 H12A16043 2.621 8.580 14.815 1.8588 -0.5099 -0.1989 - 1155CDL2 H12B16044 2.513 8.675 14.689 0.3910 0.2121 -1.1942 - 1155CDL2 CA1316045 2.724 8.707 14.690 0.0746 -0.3191 -0.1873 - 1155CDL2 H13A16046 2.735 8.749 14.588 -3.9772 0.6839 -0.2085 - 1155CDL2 H13B16047 2.814 8.642 14.702 0.4421 0.5483 1.6719 - 1155CDL2 CA1416048 2.732 8.825 14.786 0.4641 -0.1262 -0.4623 - 1155CDL2 H14A16049 2.645 8.891 14.765 0.8170 0.2936 -0.6035 - 1155CDL2 H14B16050 2.710 8.798 14.892 -0.5316 2.7575 0.0740 - 1155CDL2 CA1516051 2.868 8.895 14.784 0.4279 -0.0251 0.2080 - 1155CDL2 H15A16052 2.851 9.005 14.783 2.9502 0.3778 -0.1963 - 1155CDL2 H15B16053 2.905 8.876 14.681 1.9062 0.9558 0.5529 - 1155CDL2 CA1616054 2.950 8.858 14.908 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0.1753 0.3948 - 1155CDL2 H5D16071 2.600 8.122 14.028 0.5861 0.1307 2.5280 - 1155CDL2 H5E16072 2.509 7.968 13.997 0.5038 -0.1189 1.8831 - 1155CDL2 CB616073 2.423 8.108 14.146 0.0813 0.1790 -0.0345 - 1155CDL2 H6D16074 2.457 8.212 14.170 2.0222 -0.2340 -0.9338 - 1155CDL2 H6E16075 2.313 8.107 14.130 -0.0020 -0.2224 0.5708 - 1155CDL2 CB716076 2.457 8.023 14.268 0.2911 0.3007 -0.0110 - 1155CDL2 H7D16077 2.408 8.060 14.361 0.4194 -0.4622 0.3536 - 1155CDL2 H7E16078 2.414 7.923 14.249 0.9453 -0.0762 0.4837 - 1155CDL2 CB816079 2.606 7.999 14.293 0.1671 0.3223 0.7751 - 1155CDL2 H8D16080 2.649 8.092 14.333 -0.3264 0.9173 -0.0759 - 1155CDL2 H8E16081 2.654 7.968 14.197 3.3806 3.5712 1.3395 - 1155CDL2 CB916082 2.622 7.886 14.390 0.8333 -0.3623 -0.1180 - 1155CDL2 H9D16083 2.585 7.786 14.361 0.1781 -0.3409 0.6379 - 1155CDL2 CB1016084 2.687 7.886 14.507 -0.2172 -0.5349 0.4740 - 1155CDL2 H10D16085 2.694 7.790 14.559 -0.1508 -1.0955 -0.5785 - 1155CDL2 CB1116086 2.753 8.002 14.577 -0.0715 -0.1429 -0.3319 - 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OP3316705 1.930 6.580 12.769 -0.2042 -0.1473 -0.0754 - 1158CDL2 OP3416706 2.037 6.384 12.644 -0.5335 -0.2913 0.1061 - 1158CDL2 OP3116707 1.925 6.342 12.859 0.2665 -0.1701 -0.4069 - 1158CDL2 OP3216708 2.139 6.472 12.854 0.4965 0.2792 -0.1720 - 1158CDL2 C3116709 2.253 6.386 12.851 -0.3439 -0.8270 -0.5215 - 1158CDL2 H31J16710 2.343 6.448 12.827 0.1624 -0.2295 2.9390 - 1158CDL2 H31K16711 2.257 6.314 12.766 0.1678 0.7853 -1.8883 - 1158CDL2 C216712 1.770 6.337 13.065 0.3062 -0.1739 -0.0028 - 1158CDL2 HG2216713 1.781 6.360 13.173 0.5177 -0.8434 0.1130 - 1158CDL2 OG1216714 1.736 6.200 13.052 -0.0433 -0.0691 -0.2099 - 1158CDL2 HO1216715 1.655 6.192 13.001 0.7285 -0.1120 -1.4275 - 1158CDL2 C116716 1.656 6.416 12.998 0.3535 0.4204 0.6058 - 1158CDL2 HG1116717 1.661 6.390 12.889 -2.0708 -1.6543 0.9806 - 1158CDL2 HG1216718 1.560 6.385 13.044 0.7112 0.8355 1.6234 - 1158CDL2 P116719 1.590 6.658 12.938 0.1026 -0.1156 -0.2071 - 1158CDL2 OP1316720 1.673 6.768 12.885 0.2153 -0.3465 -0.5064 - 1158CDL2 OP1416721 1.496 6.594 12.843 -0.3359 0.4124 -0.1282 - 1158CDL2 OP1116722 1.677 6.555 13.024 0.6240 0.4931 0.0062 - 1158CDL2 OP1216723 1.502 6.726 13.053 0.6215 -0.1102 0.1818 - 1158CDL2 C1116724 1.562 6.777 13.172 0.2944 -0.0132 0.3131 - 1158CDL2 H11J16725 1.567 6.887 13.162 -1.6912 0.0054 -0.4004 - 1158CDL2 H11K16726 1.669 6.746 13.181 0.4758 0.1132 -1.4368 - 1158CDL2 C1216727 1.484 6.722 13.292 -0.0557 -0.2266 -0.0192 - 1158CDL2 H12J16728 1.397 6.788 13.309 -0.2734 -0.3473 -0.6887 - 1158CDL2 O1216729 1.565 6.719 13.410 -0.2345 0.2747 0.1243 - 1158CDL2 CA116730 1.623 6.835 13.439 -0.2128 0.1746 0.4848 - 1158CDL2 OA116731 1.583 6.942 13.397 -0.3798 -0.1870 -0.2968 - 1158CDL2 CA216732 1.751 6.818 13.520 0.1250 0.1018 -0.0675 - 1158CDL2 H2A16733 1.736 6.750 13.607 2.0656 0.6345 0.6830 - 1158CDL2 H2B16734 1.828 6.777 13.451 -2.3805 -2.9431 -1.1136 - 1158CDL2 C1316735 1.444 6.575 13.268 -0.6182 0.0428 -0.7162 - 1158CDL2 H13J16736 1.541 6.523 13.249 -0.6699 -0.4202 0.2711 - 1158CDL2 H13K16737 1.381 6.574 13.177 -0.0699 2.2562 -1.1267 - 1158CDL2 O1316738 1.374 6.517 13.379 -0.0791 0.2630 -0.2640 - 1158CDL2 CB116739 1.251 6.568 13.392 0.0248 0.4609 -0.0421 - 1158CDL2 OB116740 1.212 6.669 13.335 -0.3149 0.3701 0.0363 - 1158CDL2 CB216741 1.171 6.475 13.482 0.1348 0.0156 -0.4122 - 1158CDL2 H2D16742 1.166 6.371 13.442 -1.2737 0.2744 -0.9108 - 1158CDL2 H2E16743 1.068 6.516 13.490 0.5617 0.7841 1.0636 - 1158CDL2 C3216744 2.279 6.301 12.975 -0.4546 -0.0668 0.0162 - 1158CDL2 H32J16745 2.212 6.212 12.979 -2.4127 1.4612 0.9861 - 1158CDL2 O3216746 2.257 6.392 13.083 -0.2951 -0.1397 0.1096 - 1158CDL2 CC116747 2.222 6.339 13.200 0.2306 -0.0623 0.3031 - 1158CDL2 OC116748 2.203 6.222 13.226 0.3599 -0.2125 -0.2981 - 1158CDL2 CC216749 2.193 6.452 13.298 -0.0027 0.1402 0.0002 - 1158CDL2 H2R16750 2.146 6.533 13.239 2.2671 -0.3509 -2.4648 - 1158CDL2 H2S16751 2.286 6.495 13.341 -0.4753 -0.9931 2.2133 - 1158CDL2 C3316752 2.425 6.253 12.988 -0.4167 0.1623 0.4885 - 1158CDL2 H33J16753 2.490 6.337 13.021 -0.9377 0.8988 -0.3613 - 1158CDL2 H33K16754 2.461 6.224 12.887 -1.7539 -2.8746 0.8693 - 1158CDL2 O3316755 2.439 6.144 13.080 0.3715 -0.2770 -0.1521 - 1158CDL2 CD116756 2.564 6.101 13.100 0.4925 0.0638 -0.1752 - 1158CDL2 OD116757 2.646 6.097 13.010 1.0075 -0.0252 0.3037 - 1158CDL2 CD216758 2.584 6.071 13.247 0.3705 -0.0499 -0.1774 - 1158CDL2 H2X16759 2.533 5.977 13.276 0.8268 -0.8063 -1.8514 - 1158CDL2 H2Y16760 2.526 6.148 13.302 1.1929 0.6374 -0.2642 - 1158CDL2 CA316761 1.816 6.948 13.566 0.2601 -0.1296 0.3904 - 1158CDL2 H3A16762 1.824 7.025 13.486 -0.6977 0.0818 0.4900 - 1158CDL2 H3B16763 1.917 6.928 13.607 0.5681 0.8745 0.1435 - 1158CDL2 CA416764 1.737 7.024 13.673 0.7391 0.2467 0.4823 - 1158CDL2 H4A16765 1.645 7.069 13.631 -0.3391 -1.9221 0.5214 - 1158CDL2 H4B16766 1.797 7.108 13.713 -1.1069 1.8282 -0.0615 - 1158CDL2 CA516767 1.708 6.934 13.794 0.5184 -0.0759 0.1850 - 1158CDL2 H5A16768 1.607 6.889 13.781 1.3537 -2.1395 0.7688 - 1158CDL2 H5B16769 1.785 6.853 13.794 0.1206 -0.4620 -1.4188 - 1158CDL2 CA616770 1.728 7.005 13.927 0.3984 0.1275 0.0970 - 1158CDL2 H6A16771 1.822 7.065 13.921 0.9784 -0.7693 0.2962 - 1158CDL2 H6B16772 1.650 7.080 13.951 0.1811 -0.2245 0.4952 - 1158CDL2 CA716773 1.741 6.909 14.045 -0.1223 -0.9695 -0.7450 - 1158CDL2 H7A16774 1.778 6.807 14.019 -0.4732 -1.1985 -0.3593 - 1158CDL2 H7B16775 1.638 6.896 14.084 0.1156 -0.5236 0.0434 - 1158CDL2 CA816776 1.846 6.958 14.146 -0.1108 -0.8914 -0.7870 - 1158CDL2 H8A16777 1.929 7.004 14.089 -0.2417 -1.8599 -1.7549 - 1158CDL2 H8B16778 1.789 7.041 14.193 -0.8215 -1.3919 -0.7515 - 1158CDL2 CA916779 1.887 6.854 14.246 0.5461 0.2474 0.1370 - 1158CDL2 H9A16780 1.900 6.752 14.205 1.8187 0.7350 -0.6914 - 1158CDL2 CA1016781 1.893 6.874 14.378 0.3082 0.1172 0.1664 - 1158CDL2 H10A16782 1.929 6.795 14.446 1.0680 0.6338 0.3753 - 1158CDL2 CA1116783 1.865 7.009 14.439 0.0871 -0.0633 0.4603 - 1158CDL2 H11A16784 1.826 7.091 14.375 -0.8606 -0.3110 0.7286 - 1158CDL2 H11B16785 1.784 6.999 14.514 0.9590 -0.9120 1.2878 - 1158CDL2 CA1216786 1.995 7.050 14.509 -0.1806 0.6730 0.5251 - 1158CDL2 H12A16787 1.977 7.155 14.540 3.5524 1.6854 -0.6476 - 1158CDL2 H12B16788 2.079 7.052 14.436 -0.1763 2.4158 0.5609 - 1158CDL2 CA1316789 2.029 6.973 14.636 -0.0080 0.1590 0.1680 - 1158CDL2 H13A16790 1.945 6.989 14.707 -1.0543 -0.2933 -0.9650 - 1158CDL2 H13B16791 2.048 6.864 14.624 1.1692 0.4953 -1.1570 - 1158CDL2 CA1416792 2.154 7.027 14.706 -0.1149 0.7030 -0.0849 - 1158CDL2 H14A16793 2.152 7.137 14.690 3.0861 0.8297 0.2444 - 1158CDL2 H14B16794 2.242 6.978 14.659 -0.5085 0.8331 -0.9606 - 1158CDL2 CA1516795 2.151 7.007 14.858 -0.3405 -0.5078 -0.2429 - 1158CDL2 H15A16796 2.152 6.900 14.887 -0.2252 0.2459 2.5493 - 1158CDL2 H15B16797 2.064 7.058 14.904 -0.0050 -0.2793 0.1336 - 1158CDL2 CA1616798 2.275 7.068 14.923 -0.3455 -0.5793 -0.1668 - 1158CDL2 H16A16799 2.272 7.172 14.885 -0.6749 0.0613 1.6251 - 1158CDL2 H16B16800 2.360 7.011 14.879 1.4262 1.9541 -0.0665 - 1158CDL2 CA1716801 2.274 7.062 15.075 0.1429 0.0468 -0.1336 - 1158CDL2 H17A16802 2.255 6.958 15.111 1.1286 -0.8294 -2.1430 - 1158CDL2 H17B16803 2.183 7.117 15.108 -0.1691 -0.5293 -0.0277 - 1158CDL2 CA1816804 2.394 7.124 15.146 0.0838 0.2848 -0.2474 - 1158CDL2 H18A16805 2.400 7.233 15.130 -0.4224 0.0076 -2.2494 - 1158CDL2 H18B16806 2.389 7.110 15.256 0.2049 1.2614 -0.1155 - 1158CDL2 H18C16807 2.488 7.085 15.101 0.7920 -0.8485 2.1578 - 1158CDL2 CB316808 1.229 6.478 13.623 -0.3687 -0.2070 -0.1937 - 1158CDL2 H3D16809 1.190 6.566 13.679 -0.1955 -0.6334 0.6019 - 1158CDL2 H3E16810 1.339 6.484 13.612 -0.7052 1.4473 -2.7641 - 1158CDL2 CB416811 1.193 6.356 13.708 0.1234 -0.1507 0.0923 - 1158CDL2 H4D16812 1.177 6.274 13.635 -0.2069 1.1046 -1.2594 - 1158CDL2 H4E16813 1.096 6.378 13.758 -0.3026 -1.9346 0.0374 - 1158CDL2 CB516814 1.300 6.321 13.811 0.2435 -0.3308 -0.0979 - 1158CDL2 H5D16815 1.396 6.302 13.759 -0.0498 -1.8140 -0.0735 - 1158CDL2 H5E16816 1.305 6.405 13.885 0.1554 -0.4381 0.0335 - 1158CDL2 CB616817 1.276 6.187 13.879 -0.5750 -0.2155 -0.1637 - 1158CDL2 H6D16818 1.259 6.107 13.804 2.8435 -0.5973 -0.5308 - 1158CDL2 H6E16819 1.183 6.182 13.940 -0.2443 -1.1621 0.2684 - 1158CDL2 CB716820 1.391 6.146 13.971 -0.1174 0.2409 -0.5331 - 1158CDL2 H7D16821 1.351 6.074 14.046 1.2265 1.6069 1.5093 - 1158CDL2 H7E16822 1.420 6.239 14.025 0.0318 -0.0730 -0.0581 - 1158CDL2 CB816823 1.512 6.082 13.903 0.0350 -0.1791 0.1320 - 1158CDL2 H8D16824 1.556 6.157 13.835 -0.4921 0.6151 0.6760 - 1158CDL2 H8E16825 1.581 6.080 13.990 -0.0494 0.2908 0.2099 - 1158CDL2 CB916826 1.490 5.950 13.834 0.1217 0.0534 -0.3293 - 1158CDL2 H9D16827 1.499 5.948 13.724 -0.3827 -1.1680 -0.3509 - 1158CDL2 CB1016828 1.469 5.836 13.900 0.3832 0.1151 -0.1403 - 1158CDL2 H10D16829 1.468 5.740 13.847 0.4213 0.1476 -0.2026 - 1158CDL2 CB1116830 1.468 5.826 14.050 0.3164 0.1330 -0.1409 - 1158CDL2 H11D16831 1.364 5.840 14.086 -0.4281 -0.6323 -1.9655 - 1158CDL2 H11E16832 1.519 5.906 14.107 -1.4884 1.1473 0.0496 - 1158CDL2 CB1216833 1.523 5.694 14.106 0.1207 -0.0299 -0.3279 - 1158CDL2 H12D16834 1.624 5.679 14.063 -0.1624 0.8521 -1.3037 - 1158CDL2 H12E16835 1.465 5.604 14.078 -0.1585 -0.4479 1.6277 - 1158CDL2 CB1316836 1.528 5.709 14.258 0.1536 -0.0956 -0.3197 - 1158CDL2 H13D16837 1.433 5.756 14.292 -0.3098 -0.4883 -1.0758 - 1158CDL2 H13E16838 1.610 5.782 14.276 -0.8169 0.6453 1.0887 - 1158CDL2 CB1416839 1.558 5.581 14.336 -0.0937 0.1392 0.1590 - 1158CDL2 H14D16840 1.642 5.533 14.284 -0.9341 -1.2626 0.0895 - 1158CDL2 H14E16841 1.474 5.509 14.344 0.7061 -0.8620 -0.6067 - 1158CDL2 CB1516842 1.612 5.594 14.479 -0.0360 -0.0963 0.1598 - 1158CDL2 H15D16843 1.640 5.495 14.520 -2.9152 -0.6341 0.8160 - 1158CDL2 H15E16844 1.702 5.659 14.473 -0.5525 0.3399 -3.0942 - 1158CDL2 CB1616845 1.507 5.654 14.573 -0.1969 -0.0720 -0.0411 - 1158CDL2 H16D16846 1.483 5.758 14.545 0.2130 0.3438 1.1509 - 1158CDL2 H16E16847 1.420 5.584 14.573 -0.6856 0.5435 -2.2864 - 1158CDL2 CB1716848 1.558 5.660 14.717 -0.5440 -0.1956 0.0939 - 1158CDL2 H17D16849 1.608 5.566 14.747 0.7652 0.3269 -0.4676 - 1158CDL2 H17E16850 1.467 5.665 14.781 -1.1678 2.3630 -0.9548 - 1158CDL2 CB1816851 1.647 5.780 14.749 0.1324 -0.6710 0.0005 - 1158CDL2 H18D16852 1.617 5.879 14.708 1.0191 0.8144 2.8658 - 1158CDL2 H18E16853 1.661 5.793 14.859 0.1648 0.5271 -0.1408 - 1158CDL2 H18F16854 1.753 5.771 14.716 0.2504 -1.1581 0.5175 - 1158CDL2 CC316855 2.104 6.419 13.419 -0.1393 -0.7199 -0.3319 - 1158CDL2 H3R16856 2.012 6.367 13.384 0.8692 -2.3217 -0.5747 - 1158CDL2 H3S16857 2.063 6.512 13.465 1.1619 -0.6722 0.7446 - 1158CDL2 CC416858 2.174 6.338 13.528 0.0679 0.0684 0.1244 - 1158CDL2 H4R16859 2.279 6.374 13.531 0.1756 -0.4097 2.4799 - 1158CDL2 H4S16860 2.187 6.234 13.492 1.6217 -0.0776 1.0899 - 1158CDL2 CC516861 2.117 6.348 13.669 -0.3291 -0.8414 0.0244 - 1158CDL2 H5R16862 2.061 6.256 13.699 0.5676 -1.1453 0.7701 - 1158CDL2 H5S16863 2.059 6.443 13.672 2.0461 0.5883 0.7191 - 1158CDL2 CC616864 2.225 6.366 13.776 -0.2142 -0.0845 -0.2169 - 1158CDL2 H6R16865 2.283 6.271 13.776 -0.8587 -0.4661 2.2704 - 1158CDL2 H6S16866 2.294 6.449 13.749 -0.8060 0.4997 0.0534 - 1158CDL2 CC716867 2.181 6.386 13.921 0.2361 -0.6530 -0.0034 - 1158CDL2 H7R16868 2.274 6.404 13.980 -0.2032 -2.3033 1.1989 - 1158CDL2 H7S16869 2.140 6.286 13.946 0.4415 -0.7432 -0.0249 - 1158CDL2 CC816870 2.071 6.487 13.951 0.5494 -0.3764 0.1936 - 1158CDL2 H8R16871 1.980 6.467 13.890 -0.1375 -0.7479 1.3198 - 1158CDL2 H8S16872 2.114 6.588 13.936 -0.7785 0.1861 0.1057 - 1158CDL2 CC916873 2.027 6.453 14.091 -0.0928 -0.0829 0.0673 - 1158CDL2 H9R16874 1.925 6.411 14.095 0.1005 -0.5623 -0.0507 - 1158CDL2 CC1016875 2.078 6.482 14.212 0.2328 -0.2049 -0.0409 - 1158CDL2 H10R16876 2.012 6.457 14.297 -0.0738 0.3640 -0.1093 - 1158CDL2 CC1116877 2.199 6.557 14.258 0.2780 -0.3788 0.1198 - 1158CDL2 H11R16878 2.198 6.661 14.217 1.8673 0.2932 1.7846 - 1158CDL2 H11S16879 2.282 6.509 14.202 1.2768 1.8067 -0.2859 - 1158CDL2 CC1216880 2.218 6.568 14.409 0.2942 -0.2542 0.1117 - 1158CDL2 H12R16881 2.149 6.645 14.450 -0.8027 -1.7413 1.0843 - 1158CDL2 H12S16882 2.190 6.476 14.464 -0.4268 0.2393 0.5632 - 1158CDL2 CC1316883 2.359 6.611 14.448 0.1279 -0.0693 0.5236 - 1158CDL2 H13R16884 2.371 6.718 14.419 0.2320 0.2337 1.6822 - 1158CDL2 H13S16885 2.430 6.547 14.391 0.9329 0.3357 1.0521 - 1158CDL2 CC1416886 2.393 6.592 14.596 -0.5753 0.2687 0.7302 - 1158CDL2 H14R16887 2.378 6.486 14.627 0.3689 0.2608 1.1655 - 1158CDL2 H14S16888 2.331 6.668 14.648 1.1017 0.9248 1.7723 - 1158CDL2 CC1516889 2.540 6.626 14.620 -0.4463 0.3198 -0.1404 - 1158CDL2 H15R16890 2.593 6.555 14.553 3.3735 2.6803 0.3839 - 1158CDL2 H15S16891 2.559 6.729 14.582 1.1409 0.3900 0.8546 - 1158CDL2 CC1616892 2.574 6.586 14.763 -0.2767 -0.1454 -0.3137 - 1158CDL2 H16R16893 2.530 6.486 14.783 -1.0315 0.1303 -0.6124 - 1158CDL2 H16S16894 2.518 6.648 14.835 -1.9616 -2.2438 0.1974 - 1158CDL2 CC1716895 2.722 6.587 14.803 -0.3657 -0.1671 0.0252 - 1158CDL2 H17R16896 2.745 6.696 14.808 -0.0153 -0.2901 1.2453 - 1158CDL2 H17S16897 2.783 6.541 14.723 1.9897 0.8867 1.1815 - 1158CDL2 CC1816898 2.741 6.535 14.946 -0.3595 0.4321 0.2416 - 1158CDL2 H18R16899 2.819 6.600 14.992 -1.7570 1.7195 0.8299 - 1158CDL2 H18S16900 2.778 6.432 14.960 -0.1535 0.5166 0.3291 - 1158CDL2 H18T16901 2.649 6.543 15.008 -0.2716 0.0639 0.4222 - 1158CDL2 CD316902 2.726 6.068 13.305 0.3245 -0.8707 -0.1116 - 1158CDL2 H3X16903 2.794 6.000 13.249 3.9389 0.9372 2.0539 - 1158CDL2 H3Y16904 2.780 6.165 13.304 -1.4983 0.1631 2.0862 - 1158CDL2 CD416905 2.714 6.042 13.455 0.0933 -0.3091 -0.0329 - 1158CDL2 H4X16906 2.636 6.110 13.496 0.1186 -0.3991 0.1550 - 1158CDL2 H4Y16907 2.688 5.934 13.467 1.2492 -0.5930 -0.0982 - 1158CDL2 CD516908 2.846 6.072 13.527 0.1717 0.2159 -0.3956 - 1158CDL2 H5X16909 2.882 6.177 13.533 -0.1558 0.2261 1.5230 - 1158CDL2 H5Y16910 2.823 6.041 13.631 -3.4174 0.3748 -1.1160 - 1158CDL2 CD616911 2.964 5.988 13.480 0.4405 0.4209 -0.0867 - 1158CDL2 H6X16912 2.938 5.880 13.485 -0.5750 0.7872 2.6409 - 1158CDL2 H6Y16913 2.978 6.019 13.374 -0.2065 2.9995 0.5900 - 1158CDL2 CD716914 3.086 6.031 13.562 0.1229 0.5704 0.3032 - 1158CDL2 H7X16915 3.176 6.045 13.498 -0.0935 1.0658 0.1050 - 1158CDL2 H7Y16916 3.076 6.122 13.626 -2.4778 -0.0479 0.7925 - 1158CDL2 CD816917 3.126 5.931 13.671 -0.3183 0.2064 0.1253 - 1158CDL2 H8X16918 3.130 5.836 13.613 0.7475 -0.6945 1.6854 - 1158CDL2 H8Y16919 3.033 5.930 13.732 -1.5571 -1.9787 -1.7796 - 1158CDL2 CD916920 3.247 5.951 13.756 0.0938 -0.1334 -0.3777 - 1158CDL2 H9X16921 3.331 5.883 13.733 -0.0615 -0.1285 -0.9590 - 1158CDL2 CD1016922 3.260 6.031 13.863 0.1321 -0.6092 -0.0224 - 1158CDL2 H10X16923 3.170 6.086 13.893 1.3476 1.2717 0.1934 - 1158CDL2 CD1116924 3.380 6.055 13.950 0.2351 -0.0777 -0.3032 - 1158CDL2 H11X16925 3.382 6.163 13.976 -1.5692 0.4252 -2.2700 - 1158CDL2 H11Y16926 3.475 6.036 13.896 0.8970 0.1047 0.7912 - 1158CDL2 CD1216927 3.377 5.974 14.080 0.1977 0.5320 0.0631 - 1158CDL2 H12X16928 3.398 5.869 14.051 1.5426 0.8296 -0.0220 - 1158CDL2 H12Y16929 3.279 5.981 14.132 -0.1244 -0.2297 -0.4442 - 1158CDL2 CD1316930 3.491 6.017 14.174 -0.0084 0.2268 0.4624 - 1158CDL2 H13X16931 3.579 5.975 14.121 0.7908 0.0353 1.9421 - 1158CDL2 H13Y16932 3.501 6.127 14.183 -1.6149 0.3114 1.3353 - 1158CDL2 CD1416933 3.474 5.965 14.317 0.5330 0.0211 0.4561 - 1158CDL2 H14X16934 3.427 5.865 14.316 0.8492 -0.1360 0.9955 - 1158CDL2 H14Y16935 3.422 6.031 14.389 0.2090 1.5023 -1.1217 - 1158CDL2 CD1516936 3.614 5.946 14.375 0.5938 0.2133 0.3705 - 1158CDL2 H15X16937 3.668 6.043 14.379 0.0108 0.6012 -1.3891 - 1158CDL2 H15Y16938 3.661 5.881 14.298 0.2618 -0.2764 0.5941 - 1158CDL2 CD1616939 3.608 5.886 14.516 0.1745 0.2634 0.3706 - 1158CDL2 H16X16940 3.537 5.939 14.583 -0.6129 -2.0113 1.3220 - 1158CDL2 H16Y16941 3.569 5.784 14.497 0.0168 0.2945 0.5040 - 1158CDL2 CD1716942 3.743 5.878 14.587 0.1944 0.4216 0.3538 - 1158CDL2 H17X16943 3.791 5.975 14.609 -0.0105 0.4873 0.5067 - 1158CDL2 H17Y16944 3.810 5.817 14.523 1.5386 0.6824 1.4846 - 1158CDL2 CD1816945 3.727 5.792 14.713 -0.5749 0.0061 -0.0335 - 1158CDL2 H18X16946 3.721 5.683 14.690 2.2748 -0.1332 -0.0615 - 1158CDL2 H18Y16947 3.631 5.813 14.764 -0.9126 -0.5827 -0.4188 - 1158CDL2 H18Z16948 3.808 5.810 14.786 -0.9941 -0.3193 0.5139 - 1159CDL2 C316949 3.534 1.262 12.874 0.0523 0.1898 0.3886 - 1159CDL2 HG3116950 3.473 1.349 12.908 -2.6501 -1.6750 0.3092 - 1159CDL2 HG3216951 3.485 1.178 12.928 1.0758 -0.5474 0.1728 - 1159CDL2 P316952 3.757 1.158 12.969 -0.5553 0.0230 -0.1911 - 1159CDL2 OP3316953 3.882 1.139 12.891 -0.6126 -0.2864 -0.2046 - 1159CDL2 OP3416954 3.672 1.038 12.980 -0.4907 -0.0664 -0.6322 - 1159CDL2 OP3116955 3.671 1.279 12.910 0.1589 0.5313 -0.1955 - 1159CDL2 OP3216956 3.779 1.215 13.117 -0.3115 -0.5542 -0.0099 - 1159CDL2 C3116957 3.667 1.284 13.173 0.5730 0.2943 0.7207 - 1159CDL2 H31J16958 3.573 1.227 13.154 -0.2379 1.2515 1.8228 - 1159CDL2 H31K16959 3.657 1.385 13.128 1.2443 -0.0890 -0.2805 - 1159CDL2 C216960 3.517 1.252 12.722 -0.1438 -0.1794 0.4294 - 1159CDL2 HG2216961 3.410 1.248 12.691 0.1836 3.5464 -1.2689 - 1159CDL2 OG1216962 3.578 1.130 12.681 -0.1886 -0.0922 0.1010 - 1159CDL2 HO1216963 3.652 1.132 12.742 -0.5518 2.5233 0.4728 - 1159CDL2 C116964 3.584 1.363 12.639 0.1881 -0.4642 0.3196 - 1159CDL2 HG1116965 3.689 1.325 12.641 0.2162 -0.4674 -0.8599 - 1159CDL2 HG1216966 3.547 1.362 12.534 0.3203 0.3399 0.2648 - 1159CDL2 P116967 3.449 1.591 12.673 -0.0451 -0.0176 0.2703 - 1159CDL2 OP1316968 3.468 1.664 12.546 0.4251 -0.1404 0.2656 - 1159CDL2 OP1416969 3.323 1.515 12.693 0.0848 -0.2366 0.2475 - 1159CDL2 OP1116970 3.577 1.496 12.690 -0.2015 -0.3038 -0.1520 - 1159CDL2 OP1216971 3.475 1.693 12.793 -0.2212 -0.1733 0.4420 - 1159CDL2 C1116972 3.385 1.797 12.833 -0.1193 0.3514 -0.6941 - 1159CDL2 H11J16973 3.291 1.764 12.882 0.7918 1.2381 1.7175 - 1159CDL2 H11K16974 3.345 1.858 12.750 1.8982 1.3316 -0.9611 - 1159CDL2 C1216975 3.470 1.894 12.917 -0.3523 -0.2120 0.2112 - 1159CDL2 H12J16976 3.563 1.912 12.859 -0.9142 1.7630 -0.0930 - 1159CDL2 O1216977 3.528 1.840 13.035 -0.3751 0.3288 0.4788 - 1159CDL2 CA116978 3.450 1.773 13.121 -0.3797 -0.5593 -0.2194 - 1159CDL2 OA116979 3.328 1.771 13.121 -0.3950 0.1886 -0.1306 - 1159CDL2 CA216980 3.543 1.702 13.219 0.2453 0.6546 0.0743 - 1159CDL2 H2A16981 3.596 1.628 13.156 0.7774 0.9040 0.2379 - 1159CDL2 H2B16982 3.617 1.778 13.253 -1.2169 1.8614 0.5692 - 1159CDL2 C1316983 3.402 2.030 12.944 0.4307 0.1498 0.3930 - 1159CDL2 H13J16984 3.481 2.097 12.982 0.0283 -0.0876 1.6523 - 1159CDL2 H13K16985 3.363 2.076 12.851 1.6507 -0.8625 -0.6331 - 1159CDL2 O1316986 3.303 2.015 13.047 -0.4513 0.1763 -0.4424 - 1159CDL2 CB116987 3.175 2.016 13.012 -0.5425 -0.1443 -0.1006 - 1159CDL2 OB116988 3.127 2.021 12.900 -0.0410 0.4426 -0.2896 - 1159CDL2 CB216989 3.098 2.003 13.143 -0.0974 -0.5901 0.1152 - 1159CDL2 H2D16990 2.992 2.005 13.110 -0.1829 -1.5096 0.3081 - 1159CDL2 H2E16991 3.115 1.899 13.181 -0.0747 -0.8014 -0.4682 - 1159CDL2 C3216992 3.684 1.285 13.326 -0.3723 0.2116 0.8354 - 1159CDL2 H32J16993 3.586 1.330 13.353 -0.8157 0.2749 -0.8503 - 1159CDL2 O3216994 3.793 1.374 13.350 -0.0145 0.0763 -0.2881 - 1159CDL2 CC116995 3.780 1.423 13.474 0.0146 0.0449 -0.2797 - 1159CDL2 OC116996 3.675 1.427 13.537 -0.4185 0.2811 -1.0047 - 1159CDL2 CC216997 3.901 1.499 13.525 -0.3262 0.0749 0.4939 - 1159CDL2 H2R16998 3.865 1.604 13.535 -1.4265 -0.2836 0.2678 - 1159CDL2 H2S16999 3.977 1.504 13.444 -0.8687 -2.3402 -0.1738 - 1159CDL2 C3317000 3.708 1.142 13.378 1.1234 0.0346 -0.3543 - 1159CDL2 H33J17001 3.806 1.107 13.339 0.3268 -1.4369 -1.0630 - 1159CDL2 H33K17002 3.628 1.076 13.337 1.6979 -0.4873 -0.6424 - 1159CDL2 O3317003 3.718 1.137 13.521 0.3204 0.0025 -0.2916 - 1159CDL2 CD117004 3.601 1.119 13.581 0.6143 0.5586 0.4271 - 1159CDL2 OD117005 3.495 1.115 13.521 0.7039 -0.4512 0.3439 - 1159CDL2 CD217006 3.611 1.118 13.733 -0.0978 0.4834 0.4793 - 1159CDL2 H2X17007 3.640 1.017 13.768 0.7151 -0.3444 -2.6344 - 1159CDL2 H2Y17008 3.695 1.185 13.761 1.7304 -1.5594 -0.1570 - 1159CDL2 CA317009 3.475 1.632 13.336 0.6963 -0.0017 -0.0559 - 1159CDL2 H3A17010 3.541 1.547 13.367 0.2579 0.3534 1.8903 - 1159CDL2 H3B17011 3.374 1.595 13.309 0.3862 -0.5312 1.7825 - 1159CDL2 CA417012 3.449 1.720 13.459 0.0725 -0.0637 -0.1495 - 1159CDL2 H4A17013 3.537 1.779 13.492 0.7315 -1.1929 0.1404 - 1159CDL2 H4B17014 3.433 1.650 13.544 1.2309 -0.1965 -0.0341 - 1159CDL2 CA517015 3.323 1.807 13.455 -0.0784 -0.2873 -0.3288 - 1159CDL2 H5A17016 3.309 1.863 13.361 -0.0042 0.8553 0.3365 - 1159CDL2 H5B17017 3.232 1.745 13.468 0.6689 -1.1678 0.7679 - 1159CDL2 CA617018 3.322 1.910 13.568 -0.5266 -0.1823 -0.4354 - 1159CDL2 H6A17019 3.226 1.966 13.561 0.3309 1.3888 0.2796 - 1159CDL2 H6B17020 3.403 1.985 13.556 1.8687 -2.9203 -1.5162 - 1159CDL2 CA717021 3.333 1.846 13.707 0.5476 0.0925 -0.3798 - 1159CDL2 H7A17022 3.423 1.781 13.706 -0.1548 -0.8800 -0.0042 - 1159CDL2 H7B17023 3.248 1.778 13.724 0.3821 0.2398 -0.6211 - 1159CDL2 CA817024 3.334 1.945 13.824 -0.0268 -0.1123 -0.2063 - 1159CDL2 H8A17025 3.420 2.015 13.819 0.2137 -0.5784 -2.7988 - 1159CDL2 H8B17026 3.348 1.881 13.913 -0.5665 -1.0782 -0.8147 - 1159CDL2 CA917027 3.203 2.016 13.837 0.2398 0.3183 0.1146 - 1159CDL2 H9A17028 3.161 2.052 13.742 1.9659 -0.8332 -1.1062 - 1159CDL2 CA1017029 3.138 2.042 13.951 0.0270 0.0186 0.0634 - 1159CDL2 H10A17030 3.039 2.088 13.945 0.5849 1.1621 -0.4492 - 1159CDL2 CA1117031 3.176 2.014 14.094 -0.1164 0.0732 0.1080 - 1159CDL2 H11A17032 3.179 2.112 14.146 0.3733 1.2578 -2.1428 - 1159CDL2 H11B17033 3.284 1.989 14.097 -0.4620 -1.1016 2.7941 - 1159CDL2 CA1217034 3.098 1.904 14.166 0.2220 -0.4453 -0.3238 - 1159CDL2 H12A17035 2.992 1.930 14.185 0.5877 -0.2392 1.4703 - 1159CDL2 H12B17036 3.095 1.812 14.103 2.7248 -0.9627 0.2982 - 1159CDL2 CA1317037 3.160 1.880 14.304 -0.1765 -0.1004 -0.0752 - 1159CDL2 H13A17038 3.266 1.860 14.278 0.1547 0.0897 1.1369 - 1159CDL2 H13B17039 3.151 1.969 14.369 0.0509 -0.8790 1.0323 - 1159CDL2 CA1417040 3.098 1.756 14.370 -0.2674 -0.1411 -0.2379 - 1159CDL2 H14A17041 2.994 1.785 14.398 0.5709 1.1555 1.5018 - 1159CDL2 H14B17042 3.091 1.678 14.291 0.9139 -0.0607 -0.4235 - 1159CDL2 CA1517043 3.184 1.697 14.482 -0.1367 -0.4992 -0.5352 - 1159CDL2 H15A17044 3.175 1.586 14.478 0.0925 -0.4958 -1.2997 - 1159CDL2 H15B17045 3.290 1.729 14.474 -0.2952 0.2078 0.1460 - 1159CDL2 CA1617046 3.134 1.738 14.620 -0.3543 -0.4110 -0.6342 - 1159CDL2 H16A17047 3.160 1.845 14.636 1.1415 -0.7112 -1.0315 - 1159CDL2 H16B17048 3.027 1.716 14.635 -0.3387 0.0075 0.1103 - 1159CDL2 CA1717049 3.195 1.651 14.731 0.1909 0.1698 -0.4779 - 1159CDL2 H17A17050 3.299 1.684 14.750 -0.2258 0.6312 1.0483 - 1159CDL2 H17B17051 3.191 1.547 14.691 -0.1185 -0.7664 1.9399 - 1159CDL2 CA1817052 3.111 1.657 14.858 0.5517 -0.2375 -0.2145 - 1159CDL2 H18A17053 3.006 1.630 14.832 0.3053 0.6337 -0.1340 - 1159CDL2 H18B17054 3.109 1.756 14.909 -0.9375 -0.4460 0.1332 - 1159CDL2 H18C17055 3.153 1.584 14.930 -2.4750 0.8197 2.6910 - 1159CDL2 CB317056 3.131 2.105 13.252 -0.3773 -0.0676 -0.2986 - 1159CDL2 H3D17057 3.149 2.202 13.200 -0.2563 1.7345 3.0855 - 1159CDL2 H3E17058 3.222 2.077 13.308 0.5940 0.7399 -1.4643 - 1159CDL2 CB417059 3.017 2.127 13.352 0.2753 0.1866 0.3855 - 1159CDL2 H4D17060 2.924 2.141 13.294 0.3726 -1.8529 -0.2881 - 1159CDL2 H4E17061 3.011 2.031 13.409 1.0219 -0.7716 -1.1229 - 1159CDL2 CB517062 3.030 2.249 13.443 0.1208 0.0900 0.5497 - 1159CDL2 H5D17063 3.105 2.231 13.523 0.9369 -1.8967 -0.6466 - 1159CDL2 H5E17064 3.054 2.342 13.387 -0.7390 0.9361 1.5867 - 1159CDL2 CB617065 2.891 2.276 13.502 -0.1531 0.3367 -0.2175 - 1159CDL2 H6D17066 2.866 2.178 13.547 -0.2737 0.6931 0.4940 - 1159CDL2 H6E17067 2.822 2.295 13.417 2.1359 1.4639 -1.8319 - 1159CDL2 CB717068 2.899 2.403 13.587 0.4606 -0.0551 0.3078 - 1159CDL2 H7D17069 2.993 2.407 13.646 0.7420 -0.0149 -0.1413 - 1159CDL2 H7E17070 2.892 2.494 13.525 -3.3782 0.4821 1.5145 - 1159CDL2 CB817071 2.793 2.398 13.697 -0.1571 0.6857 -0.2542 - 1159CDL2 H8D17072 2.820 2.309 13.758 -0.4812 1.6004 1.2451 - 1159CDL2 H8E17073 2.691 2.374 13.660 0.0174 0.3029 -0.4858 - 1159CDL2 CB917074 2.800 2.522 13.782 -0.0911 0.3500 0.2348 - 1159CDL2 H9D17075 2.788 2.622 13.739 2.8918 0.4388 -0.4492 - 1159CDL2 CB1017076 2.835 2.528 13.912 -0.0731 0.6752 0.2073 - 1159CDL2 H10D17077 2.833 2.627 13.960 -0.4111 0.2005 1.1572 - 1159CDL2 CB1117078 2.888 2.421 14.003 0.5726 0.2779 -0.6230 - 1159CDL2 H11D17079 2.982 2.382 13.959 0.7496 -0.4485 0.4064 - 1159CDL2 H11E17080 2.810 2.341 14.008 1.1841 -0.1512 2.5949 - 1159CDL2 CB1217081 2.909 2.481 14.142 0.3633 0.1080 -0.5133 - 1159CDL2 H12D17082 2.970 2.574 14.135 -1.1097 1.1434 0.2066 - 1159CDL2 H12E17083 2.815 2.512 14.192 0.8184 -1.8178 1.5492 - 1159CDL2 CB1317084 2.980 2.386 14.239 0.0831 0.5571 0.1269 - 1159CDL2 H13D17085 2.907 2.318 14.288 -0.0741 0.7820 0.2093 - 1159CDL2 H13E17086 3.054 2.326 14.181 -1.8221 -0.4368 -1.2858 - 1159CDL2 CB1417087 3.065 2.453 14.347 0.1766 0.5230 0.0866 - 1159CDL2 H14D17088 3.079 2.559 14.317 -0.7172 0.6616 0.1426 - 1159CDL2 H14E17089 3.168 2.412 14.345 -0.3317 -0.7985 0.9986 - 1159CDL2 CB1517090 3.003 2.444 14.487 -0.3331 -0.2884 -0.1903 - 1159CDL2 H15D17091 2.892 2.452 14.480 -0.4884 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0.1595 -0.2216 0.1770 - 1162CDL2 H4R17851 8.596 14.620 15.629 0.5678 -0.2624 0.8655 - 1162CDL2 H4S17852 8.509 14.479 15.589 -0.4004 1.1751 0.7417 - 1162CDL2 CC517853 8.663 14.439 15.739 0.4630 0.0080 0.1896 - 1162CDL2 H5R17854 8.654 14.331 15.715 1.7606 -0.3433 1.2517 - 1162CDL2 H5S17855 8.768 14.466 15.762 0.5509 0.4911 -0.7939 - 1162CDL2 CC617856 8.571 14.459 15.860 0.3420 0.1435 0.0642 - 1162CDL2 H6R17857 8.566 14.570 15.870 0.8652 0.2434 -0.7932 - 1162CDL2 H6S17858 8.467 14.424 15.840 -0.0547 0.7681 0.9813 - 1162CDL2 CC717859 8.631 14.400 15.987 -0.1421 -0.3180 0.0855 - 1162CDL2 H7R17860 8.737 14.432 16.000 -0.9232 1.4585 2.2126 - 1162CDL2 H7S17861 8.643 14.289 15.984 -1.7357 -0.4895 0.0409 - 1162CDL2 CC817862 8.562 14.437 16.119 0.3442 -0.6293 0.4396 - 1162CDL2 H8R17863 8.627 14.403 16.202 0.6323 1.1992 0.9711 - 1162CDL2 H8S17864 8.558 14.548 16.115 2.1496 -0.5951 -0.5331 - 1162CDL2 CC917865 8.428 14.370 16.125 0.3169 -0.5944 0.2230 - 1162CDL2 H9R17866 8.438 14.263 16.098 -2.1417 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CC1318123 8.932 6.256 16.188 0.2886 0.3736 0.4768 - 1163CDL2 H13R18124 9.040 6.281 16.181 0.3540 -0.4210 -1.4878 - 1163CDL2 H13S18125 8.896 6.297 16.285 -0.0986 1.8406 -0.2843 - 1163CDL2 CC1418126 8.913 6.105 16.204 -0.7813 0.4082 -0.3688 - 1163CDL2 H14R18127 8.803 6.090 16.203 -0.7006 -0.3084 0.7577 - 1163CDL2 H14S18128 8.965 6.043 16.128 -0.9628 -0.2961 0.0703 - 1163CDL2 CC1518129 8.956 6.053 16.342 -0.3297 0.2043 -0.5942 - 1163CDL2 H15R18130 8.911 6.120 16.419 0.4122 1.3650 -1.1661 - 1163CDL2 H15S18131 9.066 6.061 16.329 -0.0849 -0.2530 1.1694 - 1163CDL2 CC1618132 8.927 5.906 16.372 -0.1289 0.3729 0.4431 - 1163CDL2 H16R18133 8.816 5.900 16.363 -0.1001 1.4636 -0.7302 - 1163CDL2 H16S18134 8.970 5.838 16.296 0.3352 0.8288 0.3054 - 1163CDL2 CC1718135 8.972 5.855 16.509 0.0892 0.1815 0.3008 - 1163CDL2 H17R18136 8.923 5.910 16.592 -0.9247 -1.4221 0.7707 - 1163CDL2 H17S18137 9.082 5.865 16.514 0.0243 -0.1783 2.4111 - 1163CDL2 CC1818138 8.937 5.706 16.506 -0.3232 0.2851 -0.4174 - 1163CDL2 H18R18139 8.969 5.659 16.602 0.0506 1.9434 0.2767 - 1163CDL2 H18S18140 8.826 5.698 16.501 -0.4387 1.0140 0.9529 - 1163CDL2 H18T18141 8.967 5.650 16.415 0.9419 0.0835 0.1297 - 1163CDL2 CD318142 9.409 6.295 15.178 0.4776 -0.1251 -0.1929 - 1163CDL2 H3X18143 9.430 6.392 15.129 -0.0680 0.7127 1.2361 - 1163CDL2 H3Y18144 9.302 6.281 15.154 0.1440 1.3593 0.4348 - 1163CDL2 CD418145 9.443 6.299 15.327 -0.1760 -0.2575 -0.0376 - 1163CDL2 H4X18146 9.549 6.325 15.343 -0.4335 1.2806 -0.7465 - 1163CDL2 H4Y18147 9.438 6.197 15.371 -1.6584 -0.3180 -0.3511 - 1163CDL2 CD518148 9.358 6.401 15.403 -0.4641 -0.3723 -0.2017 - 1163CDL2 H5X18149 9.263 6.429 15.352 -0.8998 2.4194 2.1157 - 1163CDL2 H5Y18150 9.413 6.496 15.388 0.8060 -0.7439 2.1212 - 1163CDL2 CD618151 9.341 6.371 15.552 -0.3931 -0.6500 -0.2389 - 1163CDL2 H6X18152 9.312 6.264 15.558 1.8263 -1.3542 -2.3251 - 1163CDL2 H6Y18153 9.256 6.436 15.584 1.0209 -0.4497 3.1155 - 1163CDL2 CD718154 9.462 6.398 15.641 -0.2653 -0.7852 -0.3895 - 1163CDL2 H7X18155 9.471 6.507 15.660 0.9759 -0.7421 -1.1575 - 1163CDL2 H7Y18156 9.544 6.370 15.571 0.3739 -1.0519 0.4732 - 1163CDL2 CD818157 9.471 6.304 15.761 -0.1820 0.4843 0.6064 - 1163CDL2 H8X18158 9.442 6.200 15.735 3.7275 -0.4072 -0.1811 - 1163CDL2 H8Y18159 9.390 6.345 15.826 -0.5538 0.7196 -0.0033 - 1163CDL2 CD918160 9.600 6.309 15.838 0.1255 -0.2870 0.1557 - 1163CDL2 H9X18161 9.680 6.248 15.793 -1.8452 -1.9318 -1.1515 - 1163CDL2 CD1018162 9.628 6.363 15.957 -0.2665 -0.2482 0.2329 - 1163CDL2 H10X18163 9.732 6.349 15.990 -1.0238 -0.4208 2.5806 - 1163CDL2 CD1118164 9.540 6.451 16.042 0.3085 0.0990 0.4739 - 1163CDL2 H11X18165 9.599 6.541 16.067 -2.1896 2.3808 -1.8519 - 1163CDL2 H11Y18166 9.462 6.496 15.976 -0.9119 -0.4263 1.5417 - 1163CDL2 CD1218167 9.487 6.365 16.157 0.3394 -0.5480 0.0093 - 1163CDL2 H12X18168 9.573 6.314 16.206 0.3869 -0.2883 0.1884 - 1163CDL2 H12Y18169 9.411 6.292 16.122 -0.1771 0.6470 -1.3529 - 1163CDL2 CD1318170 9.414 6.450 16.260 0.2825 -0.5788 -0.0129 - 1163CDL2 H13X18171 9.306 6.464 16.236 0.2995 1.8347 1.2622 - 1163CDL2 H13Y18172 9.454 6.553 16.271 0.7501 -0.7102 -0.4278 - 1163CDL2 CD1418173 9.416 6.385 16.399 -0.0523 0.0295 0.2721 - 1163CDL2 H14X18174 9.523 6.378 16.425 -0.6474 -3.9132 1.6542 - 1163CDL2 H14Y18175 9.370 6.285 16.387 -3.4707 1.7209 -1.3003 - 1163CDL2 CD1518176 9.346 6.464 16.511 -0.2258 -0.0689 0.2450 - 1163CDL2 H15X18177 9.399 6.443 16.606 -0.2379 -2.4664 -0.2605 - 1163CDL2 H15Y18178 9.365 6.573 16.499 0.9032 -0.0252 2.2980 - 1163CDL2 CD1618179 9.198 6.434 16.533 -0.2559 -0.4772 -0.4918 - 1163CDL2 H16X18180 9.148 6.477 16.445 0.3516 -1.0203 -1.0991 - 1163CDL2 H16Y18181 9.166 6.491 16.623 3.9350 0.3865 0.4837 - 1163CDL2 CD1718182 9.151 6.288 16.531 -0.2148 -0.4831 -0.9706 - 1163CDL2 H17X18183 9.046 6.281 16.566 0.5218 -1.5693 0.9839 - 1163CDL2 H17Y18184 9.153 6.245 16.428 -1.1438 -0.8997 -0.8186 - 1163CDL2 CD1818185 9.226 6.198 16.629 0.0964 0.6150 -0.1897 - 1163CDL2 H18X18186 9.215 6.235 16.733 -1.2331 -2.3751 0.7466 - 1163CDL2 H18Y18187 9.334 6.197 16.601 -0.4084 -0.2722 -2.1976 - 1163CDL2 H18Z18188 9.186 6.094 16.629 0.3885 0.4987 0.0925 -25604NA NA18189 11.421 3.187 8.458 0.0701 -0.0510 0.5589 -25605NA NA18190 14.792 15.151 12.717 0.1948 0.3272 0.0746 -25606NA NA18191 6.167 12.211 9.614 0.0740 0.2216 0.1473 -25607NA NA18192 14.772 11.835 20.687 -0.1521 0.0903 0.3186 -25608NA NA18193 11.305 2.843 1.570 0.0768 0.2395 -0.2335 -25609NA NA18194 3.978 6.626 10.489 0.7267 0.3157 -0.0006 -25610NA NA18195 13.539 9.644 10.337 -0.6084 -0.1470 0.0684 -25611NA NA18196 6.253 8.985 25.771 0.2772 0.6266 -0.0471 -25612NA NA18197 4.190 0.390 18.186 0.0846 0.1354 0.2989 -25613NA NA18198 3.135 1.010 17.344 -0.0917 -0.0781 0.1708 -25614NA NA18199 7.891 5.080 24.328 -0.1309 0.4130 0.0785 -25615NA NA18200 8.894 12.141 32.065 0.2377 -0.1637 -0.1107 -25616NA NA18201 8.511 1.909 23.680 -0.0309 0.1196 0.2410 -25617NA NA18202 11.567 0.360 1.827 0.2358 0.2751 -0.0583 -25618NA NA18203 9.772 13.886 0.155 0.0926 -0.0656 0.1307 -25619NA NA18204 8.521 13.639 30.918 0.1933 0.0387 -0.2981 -25620NA NA18205 12.068 9.510 5.108 -0.0255 -0.2953 -0.8925 -25621NA NA18206 0.556 11.082 0.174 0.1776 0.1924 -0.1657 -25622NA NA18207 5.304 5.568 11.843 0.3760 0.0606 0.5263 -25623NA NA18208 5.528 15.016 18.439 -0.2227 0.3299 0.3849 -25624NA NA18209 1.965 14.016 4.589 0.1895 0.1470 -0.0206 -25625NA NA18210 3.657 10.300 12.501 -0.4536 0.0827 0.3445 -25626NA NA18211 4.325 2.275 18.739 -0.7712 -0.1340 0.2956 -25627NA NA18212 6.347 4.975 18.133 0.2903 -0.1051 -0.1073 -25628NA NA18213 6.547 4.715 17.779 0.0532 -0.2618 -0.0455 -25629NA NA18214 3.145 12.431 9.090 0.3144 -0.1131 0.3008 -25630NA NA18215 5.412 6.915 0.124 0.0883 -0.1356 -0.3923 -25631NA NA18216 12.709 0.811 11.184 0.5619 0.3848 -0.4545 -25632NA NA18217 10.223 0.420 27.028 -0.0256 -0.2954 -0.1912 -25633NA NA18218 13.229 2.661 30.326 -0.4826 0.1810 -0.3459 -25634NA NA18219 4.323 7.136 6.025 0.7957 -0.1858 0.1773 -25635NA NA18220 12.767 6.928 6.686 -0.0923 0.4362 -0.0458 -25636NA NA18221 5.502 12.523 31.788 -0.3505 -0.1507 -0.3201 -25637NA NA18222 12.289 9.100 12.892 0.0086 0.7594 0.1239 -25638NA NA18223 7.219 3.707 17.909 0.1387 -0.3463 -0.8026 -25639NA NA18224 4.554 14.713 28.083 -0.7692 -0.0720 -0.3068 -25640NA NA18225 8.374 4.066 21.179 -0.0420 -0.5314 -0.0311 -25641NA NA18226 7.442 12.247 6.913 -0.4133 0.1836 0.0247 -25642NA NA18227 7.128 14.098 2.888 0.2471 -0.0444 -0.3128 -25643NA NA18228 14.812 1.760 10.697 -0.4926 -0.1923 -0.3489 -25644NA NA18229 1.237 6.088 24.559 0.0764 0.4973 -0.4333 -25645NA NA18230 1.814 9.972 31.818 0.1198 -0.8023 0.2833 -25646NA NA18231 2.074 8.661 24.979 -0.5401 0.0917 0.0358 -25647NA NA18232 6.393 0.051 13.967 -0.6493 -0.1867 -0.1167 -25648NA NA18233 12.075 5.831 14.836 -0.1400 0.4994 0.5383 -25649NA NA18234 7.671 8.134 24.880 -0.0595 -0.8286 -0.1736 -25650NA NA18235 10.247 2.034 13.870 0.0086 0.2216 -0.2460 -25651NA NA18236 1.728 1.475 19.858 0.4994 0.1442 0.7237 -25652NA NA18237 4.966 3.184 23.487 0.1639 -0.0856 0.2508 -25653NA NA18238 11.699 5.945 3.060 -0.6778 -0.0422 0.0102 -25654NA NA18239 12.749 6.780 14.317 -0.4531 -0.3370 -0.0647 -25655NA NA18240 12.651 6.752 8.004 0.2627 0.5135 -0.1000 -25656NA NA18241 1.887 14.601 12.905 0.0792 -0.1933 0.0534 -25657NA NA18242 14.551 9.588 8.276 -0.1577 -0.5172 -0.0273 -25658NA NA18243 5.624 1.865 5.153 0.0057 -0.3931 0.1017 -25659NA NA18244 12.653 9.970 25.824 -0.2542 -0.1736 -0.3347 -25660NA NA18245 10.804 7.604 6.300 -0.1805 -0.2604 0.4237 -25661NA NA18246 7.743 11.405 18.706 -0.1873 0.2383 -0.4050 -25662NA NA18247 8.527 9.429 1.594 -0.5712 0.1729 -0.1804 -25663NA NA18248 12.767 0.770 14.817 -0.3700 -0.1615 0.4346 -25664NA NA18249 14.083 11.018 21.340 0.3037 -0.7271 -0.2716 -25665NA NA18250 7.376 2.094 27.956 0.4796 0.4884 -0.1774 -25666NA NA18251 13.755 10.092 7.929 0.1580 0.0250 -0.1007 -25667NA NA18252 3.787 3.329 16.920 0.2181 0.3770 0.1727 -25668NA NA18253 7.901 9.885 18.727 -0.0050 -0.2375 0.4100 -25669NA NA18254 5.687 9.126 18.045 -0.5057 0.7704 -0.1749 -25670NA NA18255 5.927 12.041 13.124 -0.2912 0.2769 -0.1588 -25671NA NA18256 5.523 4.903 27.473 0.0116 -0.3501 0.0671 -25672NA NA18257 3.280 15.362 12.962 -0.1718 -0.2010 -0.3464 -25673NA NA18258 5.684 6.392 29.400 0.0009 0.4722 -0.0155 -25674NA NA18259 14.302 10.472 4.900 0.0044 -0.0495 -0.1049 -25675NA NA18260 6.990 3.865 7.157 0.1828 -0.0093 0.5416 -25676NA NA18261 0.247 11.503 19.101 -0.6208 -0.0068 -0.9085 -25677NA NA18262 1.648 9.834 17.380 0.0102 -0.0678 0.1918 -25678NA NA18263 7.796 3.465 12.424 0.1401 0.1250 -0.0733 -25679NA NA18264 8.899 6.565 14.374 0.1458 0.3420 0.4862 -25680NA NA18265 1.001 14.530 24.686 -0.0960 -0.1960 -0.4295 -25681NA NA18266 6.178 14.360 8.644 0.7611 0.2058 0.0206 -25682NA NA18267 10.614 2.805 11.194 0.1402 -0.0617 -0.0048 -25683NA NA18268 0.794 11.479 25.465 0.2996 -0.5997 -0.2665 -25684NA NA18269 0.501 7.579 3.133 -0.3891 -0.1124 -0.0972 -25685NA NA18270 7.384 13.935 18.994 0.2960 -0.4008 0.2364 -25686NA NA18271 3.756 3.982 3.240 0.3900 -0.1698 0.1212 -25687NA NA18272 0.910 5.643 17.388 -0.1371 -0.6324 0.9405 -25688NA NA18273 11.392 12.877 21.522 -0.1842 -0.1424 0.5128 -25689NA NA18274 2.846 9.811 25.224 -0.2971 -0.0389 -0.2869 -25690NA NA18275 3.180 8.792 22.301 0.3840 -0.0534 0.3264 -25691NA NA18276 9.462 0.401 18.840 -0.2847 0.9325 0.4060 -25692NA NA18277 6.152 3.149 17.511 0.4836 -0.2343 0.4844 -25693NA NA18278 6.241 15.042 10.909 0.1316 -0.0546 0.0433 -25694NA NA18279 13.726 0.191 10.302 0.3769 0.6523 0.0566 -25695NA NA18280 4.117 10.780 17.896 -0.0554 -0.3054 -0.2540 -25696NA NA18281 1.543 15.034 4.335 0.3568 0.1080 0.1522 -25697NA NA18282 10.575 1.081 22.890 -0.2960 0.4057 -0.3125 -25698NA NA18283 12.627 1.746 2.868 0.1717 0.3118 0.0503 -25699NA NA18284 6.630 0.851 29.560 0.0523 -0.4628 -0.2556 -25700NA NA18285 14.481 14.453 1.877 -0.3650 -0.3382 -0.1610 -25701NA NA18286 14.535 11.878 18.379 -0.4590 0.2327 0.2363 -25702NA NA18287 15.685 9.366 3.751 0.1118 0.1169 -0.3203 -25703NA NA18288 2.175 1.430 18.597 0.2696 -0.3650 -0.5131 -25704NA NA18289 7.381 13.070 12.885 0.3619 -0.2031 -0.5104 -25705NA NA18290 2.456 6.249 10.806 0.5128 0.3055 -0.1778 -25706NA NA18291 10.468 4.369 4.020 0.1522 -0.4595 -0.1654 -25707NA NA18292 3.888 13.384 2.746 0.3495 0.0283 0.1396 -25708NA NA18293 0.107 6.952 0.683 0.5643 -0.2135 0.2591 -25709NA NA18294 12.782 7.120 19.513 0.1125 0.3650 -0.3253 -25710NA NA18295 11.361 11.161 27.348 0.2224 -0.0796 -0.1241 -25711NA NA18296 13.489 2.389 25.834 -0.1111 0.1567 0.0610 -25712NA NA18297 7.294 5.745 10.145 -0.1915 0.2003 -0.5463 -25713NA NA18298 0.894 3.796 17.436 -0.5444 -0.0546 -0.2628 -25714NA NA18299 13.809 15.197 4.917 0.6349 -0.0181 0.1376 -25715NA NA18300 2.451 8.853 10.269 0.1295 -0.2166 0.1008 -25716NA NA18301 1.903 5.050 11.414 0.3141 -0.3174 -0.0149 -25717NA NA18302 11.009 11.697 13.862 -0.2363 0.3885 -0.1361 -25718NA NA18303 2.412 4.366 23.361 -0.0368 0.2666 -0.0756 -25719NA NA18304 10.973 2.009 24.587 -0.5209 0.6365 0.6926 -25720NA NA18305 8.407 0.892 18.766 0.4382 -0.0652 -0.1085 -25721NA NA18306 14.052 13.252 5.107 0.1812 -0.0262 0.1913 -25722NA NA18307 6.728 4.222 19.046 0.0225 0.1367 0.5188 -25723NA NA18308 13.916 0.759 31.723 -0.7094 0.2677 -0.0942 -25724NA NA18309 5.832 15.344 31.560 0.1114 0.5229 -0.1087 -25725NA NA18310 7.164 0.386 28.921 -0.6488 0.1562 0.0575 -25726NA NA18311 4.742 0.219 23.446 -0.1372 0.5895 -0.2667 -25727NA NA18312 9.553 15.616 25.890 -0.3598 0.0896 0.4182 -25728NA NA18313 2.222 3.643 16.966 -0.5698 0.1180 0.2040 -25729NA NA18314 9.862 4.696 19.772 0.7648 0.4407 -0.3927 -25730NA NA18315 11.064 12.434 28.502 0.4437 -0.2565 0.5850 -25731NA NA18316 8.809 7.655 18.661 -0.0668 0.3441 -0.2337 -25732NA NA18317 11.850 2.434 12.105 0.1951 -0.5247 -0.6360 -25733NA NA18318 0.397 10.716 7.702 -0.4462 -0.0573 -0.4415 -25734NA NA18319 14.678 10.179 9.606 -0.3466 0.0327 -0.2127 -25735NA NA18320 8.131 4.041 22.487 -0.2569 -0.7842 -0.4447 -25736NA NA18321 10.760 14.910 8.354 0.1302 0.2138 0.9022 -25737NA NA18322 11.696 9.541 14.170 -0.1976 0.2513 0.2806 -25738NA NA18323 4.568 4.276 21.567 -0.1043 0.6473 0.4112 -25739NA NA18324 1.467 12.216 25.419 0.1627 -0.0953 -0.5886 -25740NA NA18325 11.562 15.144 14.210 -0.4601 0.2104 0.0079 -25741NA NA18326 6.559 1.554 30.667 0.5154 0.4106 -0.0976 -25742NA NA18327 10.274 4.900 10.961 -0.0510 -0.4537 -0.5006 -25743NA NA18328 14.081 2.536 3.594 0.7932 0.0311 -0.3829 -25744NA NA18329 2.814 11.538 24.203 -0.2335 0.0137 0.1237 -25745NA NA18330 12.718 13.689 21.042 0.0934 0.1772 -0.0750 -25746NA NA18331 10.050 12.599 18.697 -0.3652 0.2528 -0.1209 -25747NA NA18332 3.640 12.619 6.033 -0.2363 -0.0534 -0.0743 -25748NA NA18333 9.971 14.370 4.580 -0.0837 -0.1539 0.0301 -25749NA NA18334 3.406 11.635 8.293 -0.7662 -0.1785 0.3663 -25750NA NA18335 1.078 14.759 7.906 0.1912 0.3360 0.3137 -25751NA NA18336 0.694 1.938 18.264 -0.7531 0.8936 0.4603 -25752NA NA18337 13.113 0.350 25.982 0.0517 0.4322 -0.0994 -25753NA NA18338 9.533 3.324 10.111 -0.0460 -0.3408 -0.4915 -25754NA NA18339 15.124 0.770 10.871 -0.4059 -0.0063 0.0183 -25755NA NA18340 1.157 14.501 0.866 0.0952 0.0807 0.4682 -25756NA NA18341 14.670 6.208 24.030 0.2102 0.1699 0.1399 -25757NA NA18342 7.177 0.261 12.928 -0.2351 0.1527 0.0291 -25758NA NA18343 12.976 11.641 26.642 0.3719 -0.6575 0.5522 -25759NA NA18344 7.103 13.434 26.351 0.6739 0.4291 -0.7001 -25760NA NA18345 11.537 10.680 14.417 -0.0006 0.2335 0.0665 -25761NA NA18346 1.915 10.485 30.865 0.4408 -0.3024 0.5770 -25762NA NA18347 1.336 6.366 4.348 0.5637 -0.1824 -0.3856 -25763NA NA18348 1.024 8.636 26.208 0.2724 0.2356 0.0046 -25764NA NA18349 13.246 8.576 28.465 -0.4014 0.1601 -0.4438 -25765NA NA18350 10.343 6.319 6.828 -0.3549 -0.0764 0.1070 -25766NA NA18351 13.309 13.139 11.391 0.1386 -0.0100 -0.0106 -25767NA NA18352 0.513 13.382 5.010 0.1657 -0.6210 -0.1427 -25768NA NA18353 4.582 9.351 11.824 -0.0215 -0.2574 -0.2776 -25769NA NA18354 7.110 13.043 14.058 0.1081 0.5477 -0.0912 -25770NA NA18355 14.627 4.039 0.963 0.6347 0.5057 0.4047 -25771NA NA18356 7.818 3.830 5.747 -0.3166 -0.0930 0.7305 -25772NA NA18357 5.159 4.908 28.195 -0.2229 -0.2090 0.2674 -25773NA NA18358 14.555 0.084 10.290 0.0384 0.5598 0.1054 -25774NA NA18359 13.996 15.263 1.096 -0.5618 -0.2659 -0.1545 -25775NA NA18360 11.482 8.143 3.725 -0.3264 -0.1221 0.1367 -25776NA NA18361 2.089 13.261 1.178 -0.2627 -0.6754 -0.0224 -25777NA NA18362 0.408 9.671 24.044 0.1223 -0.0750 -0.2812 -25778NA NA18363 8.097 0.972 6.307 -0.4954 0.0687 0.3408 -25779NA NA18364 4.226 12.265 17.645 -0.1102 0.4464 0.3537 -25780NA NA18365 6.656 6.666 23.355 0.5754 0.2869 -0.2195 -25781NA NA18366 7.755 2.151 23.837 -0.5709 -0.4163 0.0642 -25782NA NA18367 4.509 3.061 29.994 -0.4437 0.0392 0.1150 -25783NA NA18368 13.090 6.349 21.117 0.1839 0.0010 0.3390 -25784NA NA18369 13.150 14.340 7.228 -0.3010 0.1023 -0.3446 -25785NA NA18370 14.100 13.168 18.688 0.3589 0.1874 -0.2314 -25786NA NA18371 2.509 6.155 12.092 -0.4458 0.1189 -0.0697 -25787NA NA18372 9.518 8.662 27.967 0.3403 -0.0060 0.0292 -25788NA NA18373 0.502 12.749 31.805 -0.2056 0.4335 0.3994 -25789NA NA18374 3.796 9.162 31.604 -0.1857 0.1920 0.3200 -25790NA NA18375 2.357 7.502 0.889 -0.0157 -0.1118 -0.3584 -25791NA NA18376 14.702 7.816 13.377 -0.4013 -0.2614 0.1146 -25792NA NA18377 6.844 13.531 28.217 0.3394 0.5491 -0.2913 -25793NA NA18378 9.362 15.231 14.694 0.1324 0.1031 0.2717 -25794NA NA18379 6.257 5.640 5.574 0.2581 0.2282 -0.0896 -25795NA NA18380 1.024 11.588 12.206 0.4609 0.1436 0.0695 -25796NA NA18381 2.497 8.218 12.958 0.4097 0.1885 -0.0185 -25797NA NA18382 1.158 15.182 13.145 0.0948 0.0346 -0.1191 -25798NA NA18383 8.524 12.144 9.843 0.3787 0.2459 0.4651 -25799NA NA18384 15.199 0.785 30.360 0.2505 0.4732 0.4099 -25800NA NA18385 4.577 12.184 27.679 -0.0970 0.1207 0.2781 -25801NA NA18386 14.229 2.378 1.170 0.1905 0.0079 -0.2921 -25802NA NA18387 11.374 12.966 20.782 0.0936 0.2925 -0.0051 -25803NA NA18388 7.048 1.087 7.198 -0.1734 -0.0016 -0.0657 -25804NA NA18389 5.448 1.782 17.771 0.0665 -0.1030 0.2864 -25805NA NA18390 7.478 14.875 14.512 0.1518 0.0306 0.0853 -25806NA NA18391 0.486 3.692 5.453 -0.1770 0.4234 0.1952 -25807NA NA18392 7.585 0.742 22.499 0.3607 0.3692 0.3306 -25808NA NA18393 5.605 6.177 20.843 -0.0631 -0.1092 -0.3290 -25809NA NA18394 1.747 6.407 3.325 -0.1314 -0.5298 -0.2541 -25810NA NA18395 1.366 1.971 20.433 0.3435 0.0765 0.1406 -25811NA NA18396 0.100 3.049 4.000 0.2840 0.3674 -0.6916 -25812NA NA18397 14.990 8.165 28.736 -0.2108 0.0734 -0.0365 -25813NA NA18398 2.143 12.532 17.826 0.5084 -0.0602 -0.1870 -25814NA NA18399 11.818 0.968 14.693 0.8279 0.0852 0.1541 -25815NA NA18400 0.942 14.553 18.645 0.7980 0.1889 0.1271 -25816NA NA18401 15.454 7.818 27.627 -0.2279 -0.0609 -0.7600 -25817NA NA18402 8.590 0.303 14.097 -0.0136 0.3583 -0.0425 -25818NA NA18403 2.000 4.947 5.978 0.7440 0.0084 -0.1766 -25819NA NA18404 0.178 3.341 11.768 0.3080 0.0543 -0.4779 -25820NA NA18405 7.239 2.203 18.248 -0.3464 0.1190 -0.0689 -25821NA NA18406 9.238 1.631 21.460 -0.7430 -0.2541 0.0347 -25822NA NA18407 8.223 12.963 28.644 -0.3446 0.4442 0.0668 -25823NA NA18408 13.585 15.197 21.468 0.1561 0.0832 -0.3525 -25824NA NA18409 8.881 6.609 18.664 0.0353 0.4737 0.1331 -25825NA NA18410 7.349 7.728 13.661 -0.1274 0.2650 0.2212 -25826NA NA18411 15.666 6.882 17.482 0.0448 0.1100 -0.1492 -25827NA NA18412 14.281 14.675 14.631 -0.2152 -0.1524 -0.0433 -25828NA NA18413 14.566 6.831 14.030 -0.2068 -0.0668 -0.4033 -25829NA NA18414 1.762 0.606 3.018 0.0538 -0.6245 -0.1227 -25830NA NA18415 11.827 12.904 0.571 0.1226 -0.4128 -0.5294 -25831NA NA18416 10.966 3.261 15.066 0.1564 -0.5094 0.0281 -25832NA NA18417 10.025 5.122 18.971 -0.6644 0.1952 -0.2939 -25833NA NA18418 11.365 5.725 19.629 -0.3341 0.3302 -0.1514 -25834NA NA18419 5.139 9.753 18.366 -0.0024 0.2064 -0.1261 -25835NA NA18420 0.728 12.006 1.851 0.2110 -0.0891 0.1896 -25836NA NA18421 5.627 0.504 29.474 0.2848 0.2098 0.0105 -25837NA NA18422 10.456 4.888 8.083 -0.0627 0.1348 -0.0702 -25838NA NA18423 11.062 13.281 25.313 0.2824 -0.7308 0.1987 -25839NA NA18424 13.336 13.229 6.495 0.3703 -0.2306 -0.4782 -25840NA NA18425 8.108 14.140 27.350 0.3113 -0.2718 0.2176 -25841NA NA18426 7.925 12.398 9.234 0.1177 -1.1319 0.1587 -25842NA NA18427 8.779 3.322 24.301 -0.1984 0.9427 0.4081 -25843NA NA18428 10.022 5.232 25.008 0.0780 0.2134 0.0553 -25844NA NA18429 5.241 6.435 17.548 -0.0992 0.2128 0.1375 -25845NA NA18430 5.783 3.916 20.117 0.0326 0.1418 0.2208 -25846NA NA18431 13.109 11.763 18.414 0.5654 -0.1014 0.1326 -25847NA NA18432 1.426 8.748 18.723 0.1108 0.1475 -0.0070 -25848NA NA18433 2.516 7.244 9.129 -0.2168 -0.5160 0.0444 -25849NA NA18434 4.054 0.567 2.693 0.2426 0.1170 -0.0275 -25850NA NA18435 14.867 1.735 19.895 -0.0884 0.4395 0.6420 -25851NA NA18436 4.110 8.920 7.683 0.8019 0.3950 0.7638 -25852NA NA18437 13.143 8.032 31.105 -0.3000 0.1374 0.3936 -25853NA NA18438 14.690 0.955 1.465 -0.1347 -0.2862 -0.2490 -25854NA NA18439 13.760 13.612 25.876 -0.0147 -0.2306 0.8068 -25855NA NA18440 5.325 3.129 1.592 -0.1354 0.0300 -0.1605 -25856NA NA18441 13.448 13.782 4.255 0.4946 -0.2000 -0.7683 -25857NA NA18442 3.000 4.602 2.454 0.2490 -0.3615 0.1160 -25858NA NA18443 4.084 12.658 8.265 -0.3299 0.4026 -0.2192 -25859NA NA18444 5.599 6.509 2.133 -0.1883 -0.1484 -0.2349 -25860NA NA18445 7.679 12.010 24.160 0.1885 -0.2497 0.2241 -25861NA NA18446 11.295 11.606 23.424 0.3917 0.1762 0.0085 -25862NA NA18447 2.413 6.573 17.039 -0.1617 0.2945 0.1073 -25863NA NA18448 14.124 0.578 19.259 -0.3052 0.0243 -0.4822 -25864NA NA18449 8.917 3.209 23.699 0.1336 0.2168 0.7160 -25865NA NA18450 12.285 11.571 22.607 0.1219 -0.5296 0.3569 -25866NA NA18451 14.511 0.340 18.601 0.0461 -0.3563 -0.1430 -25867NA NA18452 3.487 1.560 18.812 -0.1398 -0.0466 0.0819 -25868NA NA18453 11.536 5.222 20.723 -0.1216 0.6456 -0.2620 -25869NA NA18454 8.894 11.734 1.243 -0.0915 -0.8763 0.1042 -25870NA NA18455 15.332 5.112 17.668 0.6867 0.4553 -0.6593 -25871NA NA18456 9.123 3.108 20.889 0.8393 0.3100 0.0597 -25872NA NA18457 1.012 6.677 17.416 -0.1271 -0.2383 -0.1037 -25873NA NA18458 12.670 8.527 22.409 0.1332 -0.3599 -0.3128 -25874NA NA18459 3.316 6.003 6.547 -0.1946 0.2810 0.0243 -25875NA NA18460 2.113 14.360 18.883 0.2233 -0.3430 -0.0948 -25876NA NA18461 13.319 0.206 9.813 0.4938 -0.0561 -0.1265 -25877NA NA18462 10.705 4.764 6.751 -0.3100 0.3159 -0.5159 -25878NA NA18463 10.269 14.027 22.094 -0.3407 0.0065 -0.5185 -25879NA NA18464 3.068 4.222 26.038 -0.1090 0.1044 0.4025 -25880NA NA18465 11.633 0.757 6.579 -0.1186 0.0965 -0.0588 -25881NA NA18466 13.493 15.498 4.520 0.3423 0.4279 -0.0715 -25882NA NA18467 10.649 1.103 12.697 -0.5674 -0.3740 0.1801 -25883NA NA18468 3.660 8.059 13.200 -0.4171 -0.1191 0.6031 -25884NA NA18469 14.961 8.769 2.766 0.1168 -0.3407 -0.6623 -25885NA NA18470 4.709 11.495 20.958 0.1109 -0.4167 0.1936 -25886NA NA18471 12.147 4.575 0.936 -0.0938 -0.1563 0.2710 -25887NA NA18472 15.277 2.704 26.194 -0.5023 -0.1516 -0.5514 -25888NA NA18473 9.193 13.432 14.821 0.2724 -0.0086 0.1458 -25889NA NA18474 8.141 8.145 8.093 0.0557 -0.0258 0.1250 -25890NA NA18475 2.492 8.109 17.121 0.3360 0.6759 0.1968 -25891NA NA18476 12.934 0.248 19.357 -0.3744 0.0331 -0.0313 -25892NA NA18477 6.994 9.320 24.529 0.7172 -0.0490 -0.5222 -25893NA NA18478 9.443 10.445 14.120 -0.2023 -0.7638 0.1640 -25894NA NA18479 12.697 13.792 0.967 -0.0307 0.5332 0.1739 -25895NA NA18480 10.024 12.931 0.274 0.2496 0.0302 -0.1510 -25896NA NA18481 1.098 11.747 3.303 0.0454 0.6762 -0.4277 -25897NA NA18482 13.839 11.042 13.980 -0.5243 -0.5826 0.6515 -25898NA NA18483 15.333 0.179 4.070 0.0412 0.3425 -0.3261 -25899NA NA18484 9.544 9.767 18.346 0.2785 -0.5129 -0.1098 -25900NA NA18485 3.291 4.602 21.538 -0.1072 0.2087 0.0024 -25901NA NA18486 14.011 7.960 12.268 -0.5291 0.2910 0.1910 -25902NA NA18487 7.382 15.618 23.364 0.0507 -0.2403 0.6159 -25903NA NA18488 5.868 13.117 13.670 0.4663 -0.4231 -0.2034 -25904NA NA18489 10.789 9.498 21.908 -0.2488 -0.4884 0.0554 -25905NA NA18490 8.880 9.341 18.453 -0.0391 0.5603 0.3098 -25906NA NA18491 10.365 10.180 31.285 -0.1872 -0.2478 -0.3161 -25907NA NA18492 8.082 12.703 25.417 0.5007 -0.2706 0.2244 -25908NA NA18493 9.386 14.673 13.292 0.0600 -0.6629 -0.2771 -25909NA NA18494 13.926 12.822 13.472 0.2908 0.4290 0.0445 -25910NA NA18495 15.610 2.512 30.241 -0.5089 -0.6652 0.1776 -25911NA NA18496 12.132 14.308 6.855 -0.2636 0.1610 -0.1696 -25912NA NA18497 3.233 4.231 29.158 -0.2750 0.7439 0.3179 -25913NA NA18498 8.559 3.747 8.969 0.2705 -0.0691 0.3086 -25914NA NA18499 10.603 2.113 19.430 0.4842 0.3257 -0.1005 -25915NA NA18500 9.097 8.631 26.412 0.8690 -0.2198 0.1522 -25916NA NA18501 2.135 11.009 11.961 -0.2687 0.1155 -0.1532 -25917NA NA18502 4.157 10.104 13.308 0.1398 -0.2705 0.3201 -25918NA NA18503 10.351 9.142 28.596 -0.0775 -0.8365 0.0896 -25919NA NA18504 5.145 12.913 13.731 -0.2486 0.3690 -0.2327 -25920NA NA18505 4.433 15.695 2.132 0.1802 0.5199 -0.0780 -25921NA NA18506 1.972 10.146 5.689 0.3367 -0.7471 0.2367 -25922NA NA18507 7.276 5.095 6.731 0.4603 -0.3250 0.4565 -25923NA NA18508 15.353 11.970 1.136 -0.0749 -0.0425 0.4813 -25924NA NA18509 4.261 14.220 19.010 0.0527 0.4321 -0.6064 -25925NA NA18510 6.886 2.064 10.453 0.7082 0.5373 0.6006 -25926NA NA18511 12.583 15.344 29.501 -0.3862 0.4966 -0.3090 -25927NA NA18512 12.676 4.461 8.583 -0.1206 0.1652 0.4846 -25928NA NA18513 13.188 1.111 27.302 0.3242 -0.0152 -0.2956 -25929NA NA18514 8.098 12.448 13.900 0.2826 -0.0434 0.3783 -25930NA NA18515 10.926 1.861 14.882 0.2807 -0.0374 0.2332 -25931NA NA18516 11.965 7.343 18.926 -0.0545 -0.1225 0.4197 -25932NA NA18517 4.309 6.841 2.526 0.1450 -0.0446 0.3241 -25933NA NA18518 11.396 4.192 11.164 -0.4457 -0.0974 -0.3943 -25934NA NA18519 15.082 2.079 29.697 -0.0647 -0.3262 0.5087 -25935NA NA18520 15.114 4.547 21.637 -0.6312 0.3784 0.1744 -25936NA NA18521 9.018 10.803 19.156 -0.2354 0.0541 -0.5659 -25937NA NA18522 0.188 1.767 30.393 -0.4135 0.2887 -1.1035 -25938NA NA18523 10.259 6.243 4.948 -0.4606 0.6659 0.1580 -25939NA NA18524 7.036 0.972 18.304 -0.2142 -0.2436 -0.2286 -25940NA NA18525 6.541 13.110 8.398 -0.2999 -0.1460 -0.1637 -25941NA NA18526 7.862 12.785 18.668 0.3296 0.2751 -0.1826 -25942NA NA18527 3.569 14.665 11.037 -0.1040 -0.1119 0.0974 -25943NA NA18528 13.749 11.741 1.575 0.3583 -0.1907 0.0201 -25944NA NA18529 3.910 10.914 9.246 0.1584 0.0983 0.2306 -25945NA NA18530 9.602 12.899 5.419 0.4821 0.2337 0.2322 -25946NA NA18531 7.970 11.558 9.450 -0.1212 -0.1961 -0.3418 -25947NA NA18532 4.720 6.084 17.421 0.1758 0.3144 -0.1016 -25948NA NA18533 1.039 15.572 24.627 -0.2704 0.3430 0.1057 -25949NA NA18534 13.124 10.194 22.978 0.4395 0.0060 0.7596 -25950NA NA18535 10.735 4.917 26.351 0.0420 -0.2465 0.5221 -25951NA NA18536 9.910 12.510 7.741 0.5859 0.1081 0.0027 -25952NA NA18537 4.688 8.994 24.450 -0.7254 0.4345 -0.4311 -25953NA NA18538 14.505 9.549 18.505 0.1315 0.0948 0.4262 -25954NA NA18539 14.360 6.698 8.393 -0.2907 0.3002 -0.3371 -25955NA NA18540 6.564 6.674 25.778 -0.1755 0.1687 -0.4377 -25956NA NA18541 11.965 6.912 5.406 -0.2506 -0.1062 0.5169 -25957NA NA18542 6.175 10.587 29.605 -0.1705 0.3381 0.1313 -25958NA NA18543 5.257 14.060 30.683 0.3407 0.0978 -0.0646 -25959NA NA18544 9.607 8.117 26.950 0.2702 1.0151 0.3433 -25960NA NA18545 7.292 13.638 0.525 0.2288 -0.0060 0.1937 -25961NA NA18546 1.764 11.328 8.002 0.1214 0.3216 -0.1150 -25962NA NA18547 13.943 14.214 31.826 0.1421 0.2551 0.3215 -25963NA NA18548 12.862 2.238 14.682 -0.1523 0.0595 -0.1243 -25964NA NA18549 3.602 6.614 27.326 -0.3819 -0.0113 -0.3688 -25965NA NA18550 9.431 8.856 18.588 0.1086 0.3107 0.5138 -25966NA NA18551 5.128 12.172 13.436 0.0197 0.1382 -0.4626 -25967NA NA18552 3.932 3.864 20.546 -0.3634 -0.3142 0.0047 -25968NA NA18553 12.156 15.264 22.980 -0.1912 0.3080 0.0435 -25969NA NA18554 3.366 14.743 19.035 -0.0826 0.8352 0.3666 -25970NA NA18555 7.366 14.532 11.010 0.3813 0.1903 -0.8151 -25971NA NA18556 9.960 13.623 30.571 0.1380 -0.1148 -0.1000 -25972NA NA18557 8.124 0.672 20.366 -0.4830 -0.6000 0.8014 -25973NA NA18558 2.700 8.181 19.829 0.2437 0.0181 0.0353 -25974NA NA18559 3.936 15.654 4.638 0.5760 -0.3240 -0.4154 -25975NA NA18560 9.587 6.067 3.032 -0.3978 -0.2086 0.2374 -25976NA NA18561 13.859 2.720 14.280 -0.0238 0.2268 -1.0621 -25977NA NA18562 8.995 9.464 11.166 0.0105 -0.0204 -0.1418 -25978NA NA18563 14.363 2.131 26.413 -0.3777 0.1408 -0.0396 -25979NA NA18564 11.589 0.689 30.167 -0.5795 0.1952 -0.2348 -25980NA NA18565 4.240 11.784 6.369 0.1480 -0.3400 -0.1455 -25981NA NA18566 6.474 12.241 26.849 0.4845 0.0756 0.5156 -25982NA NA18567 13.811 14.095 14.682 0.1710 0.4842 0.1310 -25983NA NA18568 7.616 2.726 18.956 -0.0491 -0.0552 0.2200 -25984NA NA18569 0.637 15.178 3.378 -0.1109 0.2470 -0.3131 -25985NA NA18570 0.117 4.548 17.560 0.1844 0.0554 -0.6772 -25986NA NA18571 12.284 15.215 31.449 0.0432 -0.2935 -0.1213 -25987NA NA18572 6.220 3.644 7.767 0.3659 0.0277 -0.2156 -25988NA NA18573 13.560 4.694 27.585 0.1252 -0.4968 0.2624 -25989NA NA18574 12.285 4.299 2.314 0.2216 -0.1963 -0.2584 -25990NA NA18575 13.064 6.558 24.671 0.1012 0.4000 -0.1659 -25991NA NA18576 3.594 13.740 23.492 -0.0742 0.2448 -0.2965 -25992NA NA18577 14.984 0.965 2.550 -0.3384 -0.2481 -0.3830 -25993NA NA18578 14.148 2.948 10.378 -0.0409 0.9347 0.2950 -25994NA NA18579 2.336 13.812 19.513 -1.0132 -0.5449 0.4533 -25995NA NA18580 2.819 15.338 17.915 0.2100 -0.1274 0.0178 -25996NA NA18581 7.007 1.358 20.866 -0.2153 0.2400 0.2142 -25997NA NA18582 6.332 9.508 8.341 -0.0347 -0.1169 -0.1582 -25998NA NA18583 6.658 5.608 21.408 0.1435 0.0026 0.0652 -25999NA NA18584 11.169 0.856 12.598 0.2616 0.0599 -0.0561 -26000NA NA18585 11.250 11.092 4.202 0.1752 0.3608 -0.1032 -26001NA NA18586 15.611 10.820 18.367 -0.1153 -0.2586 0.4016 -26002NA NA18587 6.414 8.632 6.461 -0.1183 -0.1070 0.2117 -26003NA NA18588 0.904 11.752 1.027 1.0378 -0.2291 -0.7912 -26004NA NA18589 14.850 3.522 27.390 0.2412 -0.0196 0.0587 -26005NA NA18590 4.285 3.088 16.889 0.3448 -0.5790 -0.1084 -26006NA NA18591 6.831 2.341 6.248 -0.2450 0.1800 -0.5222 -26007NA NA18592 11.974 12.595 2.283 -0.1286 -0.1598 -1.1130 -26008NA NA18593 5.965 6.216 27.712 0.4185 0.4354 0.1696 -26009NA NA18594 11.811 10.061 1.088 -0.1221 -0.1709 -0.1074 -26010NA NA18595 13.873 2.692 19.051 -0.0084 0.0896 -0.0651 -26011NA NA18596 3.340 0.342 0.564 0.0027 0.8431 0.3648 -26012NA NA18597 0.309 14.310 12.294 0.1370 -0.3592 -0.0947 -26013NA NA18598 8.080 1.931 20.243 -0.0928 -0.4665 -0.1766 -26014NA NA18599 12.564 4.416 2.974 -0.0185 0.5070 0.1742 -26015NA NA18600 14.783 11.836 2.475 0.2048 -0.3064 0.5291 -26016NA NA18601 9.837 2.255 4.459 -0.1012 -0.1739 -0.1971 -26017NA NA18602 5.030 11.192 31.987 -0.2913 -0.5355 -0.4226 -26018NA NA18603 2.861 2.929 17.348 0.2019 0.0953 0.1446 -26019NA NA18604 13.572 8.171 18.372 -0.1371 -0.3951 -0.6542 -26020NA NA18605 4.506 3.084 11.709 0.2020 -0.0467 0.2248 -26021NA NA18606 11.768 2.876 4.829 -0.7135 -0.1064 -0.4790 -26022NA NA18607 11.223 8.306 25.974 0.1471 0.0421 0.4022 -26023NA NA18608 8.224 10.645 14.282 -0.0117 0.7155 0.6169 -26024NA NA18609 9.297 7.240 8.459 0.1492 -0.2352 0.3282 -26025NA NA18610 11.802 7.077 14.479 -0.0660 -0.3885 -0.3893 -26026NA NA18611 7.119 8.368 18.291 0.0144 -0.4404 -0.4137 -26027NA NA18612 7.030 4.849 28.146 0.0144 0.6311 0.0093 -26028NA NA18613 5.666 5.643 19.859 0.0659 -0.0185 0.0219 -26029NA NA18614 14.950 8.268 17.776 -0.1002 -0.5755 -0.1817 -26030NA NA18615 2.866 4.053 4.935 -0.1644 -0.3544 -0.0895 -26031NA NA18616 2.917 13.420 21.102 -0.1433 0.1070 0.1144 -26032NA NA18617 8.560 14.379 14.279 -0.2221 0.3802 0.0395 -26033NA NA18618 5.275 2.347 22.634 0.1216 -0.1945 -0.0687 -26034NA NA18619 0.174 4.796 23.806 0.3667 0.2885 -0.4869 -26035NA NA18620 13.703 7.081 13.717 0.1039 0.1256 -0.1140 -26036NA NA18621 1.545 2.352 27.794 0.3811 -0.9172 -0.2057 -26037NA NA18622 12.543 3.040 28.021 0.0366 0.0682 -0.2178 -26038NA NA18623 9.640 3.618 11.013 0.5965 -0.1899 -0.0773 -26039NA NA18624 12.993 2.999 1.390 -0.4513 -0.2881 0.5646 -26040NA NA18625 12.910 14.936 2.422 -0.2538 0.1102 0.0699 -26041NA NA18626 9.475 6.539 14.671 -0.3855 -0.1387 -0.2335 -26042NA NA18627 2.352 14.027 6.703 -0.4516 -0.5122 -0.2209 -26043NA NA18628 12.602 4.602 7.275 0.1024 0.5706 0.1183 -26044NA NA18629 11.477 2.417 7.795 -0.2456 -0.1696 -0.2945 -26045NA NA18630 15.282 11.557 5.305 -0.0124 0.3614 0.4304 -26046NA NA18631 11.670 14.551 25.583 0.1819 -0.0134 -0.1304 -26047NA NA18632 13.594 14.883 18.778 0.1787 -0.3939 -0.5730 -26048NA NA18633 6.601 8.739 10.926 -0.0051 0.0789 -0.0058 -26049NA NA18634 1.443 12.354 9.792 -0.5352 -0.5032 -0.0082 -26050NA NA18635 1.976 5.225 2.358 -0.0192 -0.7885 -0.3859 -26051NA NA18636 5.509 13.788 24.663 -0.7944 -0.3412 -0.3707 -26052NA NA18637 8.150 1.934 2.963 -0.1548 0.3639 -0.4747 -26053NA NA18638 0.811 9.153 31.318 -0.2197 0.0021 0.2308 -26054NA NA18639 4.450 4.988 11.238 -0.0012 0.0128 0.1455 -26055NA NA18640 9.712 5.014 12.942 -0.0264 -0.0098 -0.3062 -26056NA NA18641 4.991 4.008 17.962 0.1357 0.4311 -0.1479 -26057NA NA18642 3.597 12.005 31.307 0.1267 0.1052 0.2593 -26058NA NA18643 7.674 14.649 1.388 -0.1137 -0.0924 0.4325 -26059NA NA18644 15.038 4.655 0.762 -0.1689 -0.2084 -0.1260 -26060NA NA18645 15.028 11.882 13.924 0.2372 -0.3309 0.2387 -26061NA NA18646 2.199 11.120 30.977 -0.0446 -0.3742 0.2291 -26062NA NA18647 8.863 9.585 27.472 0.8073 -0.1535 -0.0616 -26063NA NA18648 0.719 3.551 30.132 0.5520 0.2710 0.0225 -26064NA NA18649 9.405 0.277 8.750 -0.0761 -0.1090 0.3402 -26065NA NA18650 4.439 13.641 14.395 -0.8556 0.3260 0.3113 -26066NA NA18651 6.305 14.048 29.793 0.2935 -0.1231 -0.1273 -26067NA NA18652 4.147 2.208 17.380 -0.3895 0.7872 -0.2465 -26068NA NA18653 2.513 5.563 23.384 0.0458 -0.1727 0.4175 -26069NA NA18654 2.724 3.302 12.439 -0.4418 0.2853 -0.3684 -26070NA NA18655 13.265 9.858 19.510 -0.5049 0.4850 0.1271 -26071NA NA18656 4.679 14.549 2.619 0.4497 0.6458 0.2441 -26072NA NA18657 4.476 6.187 26.208 0.4846 0.1357 -0.0534 -26073NA NA18658 13.495 5.276 13.871 0.1403 0.5424 0.4990 -26074NA NA18659 2.752 1.489 2.357 -0.3244 0.4643 -0.0231 -26075NA NA18660 9.999 1.039 19.058 -0.1509 -0.6294 -0.1078 -26076NA NA18661 14.879 9.864 20.148 0.6940 -0.2194 0.0689 -26077NA NA18662 10.347 4.380 27.936 0.2925 -0.0780 0.5928 -26078NA NA18663 10.290 3.963 0.623 0.1198 -0.1763 -0.1798 -26079NA NA18664 6.685 6.406 21.595 -0.2339 -0.3777 0.1795 -26080NA NA18665 8.845 8.464 14.048 0.1039 0.4983 0.3663 -26081NA NA18666 4.281 1.358 23.489 0.1593 -0.3028 0.2355 -26082NA NA18667 9.636 10.839 9.339 -0.1648 -0.3707 0.2321 -26083NA NA18668 1.173 4.155 17.126 -0.0459 -0.0622 0.1522 -26084NA NA18669 8.935 3.778 10.333 0.0837 0.3080 -0.2395 -26085NA NA18670 5.838 4.019 29.603 0.3382 0.2706 0.8402 -26086NA NA18671 11.970 2.950 2.132 0.1423 0.1712 -0.5635 -26087NA NA18672 10.737 12.986 12.031 0.0148 0.4377 -0.4135 -26088NA NA18673 8.739 7.904 23.356 -0.4009 0.1597 0.3790 -26089NA NA18674 12.439 13.987 2.148 -0.4366 -0.0276 -0.1038 -26090NA NA18675 6.691 3.034 32.019 -0.1670 -0.6931 0.0149 -26091NA NA18676 5.546 0.498 8.949 0.3980 0.1230 -0.1950 -26092NA NA18677 12.302 13.574 8.755 0.0179 0.2605 0.0322 -26093NA NA18678 6.914 0.347 21.305 0.3253 0.1181 -0.2589 -26094NA NA18679 5.583 12.527 29.063 0.0498 0.2027 -0.1847 -26095NA NA18680 5.729 11.654 2.951 0.4029 0.1325 0.1147 -26096NA NA18681 10.413 8.068 18.514 0.0528 -0.5277 -0.2709 -26097NA NA18682 7.814 4.076 29.225 0.0080 -0.3222 0.3202 -26098NA NA18683 15.060 13.472 13.719 0.0236 -0.2332 0.0837 -26099NA NA18684 6.933 10.108 13.915 0.5876 -0.3920 0.1929 -26100NA NA18685 6.609 10.421 7.779 0.4644 0.6992 -0.1023 -26101NA NA18686 8.981 9.194 30.561 0.4080 0.1683 -0.6294 -26102NA NA18687 2.832 7.432 12.829 -0.6009 -0.0527 -0.3897 -26103NA NA18688 11.303 7.289 13.093 -0.4989 -0.4924 -0.3154 -26104NA NA18689 11.432 13.301 5.175 -0.0701 0.0150 0.4900 -26105NA NA18690 3.942 2.678 21.105 0.9728 0.1767 0.3499 -26106NA NA18691 14.342 11.184 18.588 0.3876 -0.1033 -0.3071 -26107NA NA18692 12.835 15.051 14.770 0.4425 0.1356 -0.5558 -26108NA NA18693 0.173 3.880 1.412 0.0951 -0.3434 0.4205 -26109NA NA18694 10.260 1.176 15.009 -0.6007 -0.0666 0.4550 -26110NA NA18695 13.602 4.192 5.255 0.0273 0.4803 0.3454 -26111NA NA18696 5.662 8.704 30.535 0.0375 -0.2202 -0.1958 -26112NA NA18697 2.920 14.967 23.751 -0.0297 -0.4903 0.0419 -26113NA NA18698 9.786 2.238 8.300 -0.2079 -0.2453 0.6974 -26114NA NA18699 12.601 5.932 11.524 0.0590 -0.4395 -0.0701 -26115NA NA18700 13.057 1.362 26.560 0.4341 0.1425 -0.3644 -26116NA NA18701 4.541 8.414 19.230 0.3072 -0.1674 -0.2488 -26117NA NA18702 7.515 8.280 23.588 -0.2030 0.0782 -0.0259 -26118NA NA18703 4.164 10.925 25.611 -0.6464 -0.1427 -0.3489 -26119NA NA18704 7.995 8.238 18.370 0.1070 0.1242 0.7293 -26120NA NA18705 15.472 14.475 28.187 0.1612 -0.7179 -0.1327 -26121NA NA18706 6.414 0.595 25.675 -0.1549 -0.1858 -0.1518 -26122NA NA18707 9.353 0.751 28.019 0.1124 0.2044 0.4933 -26123NA NA18708 13.083 14.756 22.821 0.3100 -0.2755 -0.0086 -26124NA NA18709 7.938 1.751 13.167 0.1873 0.0712 -0.3701 -26125NA NA18710 1.008 12.775 27.248 -0.0105 0.3047 -0.0207 -26126NA NA18711 5.786 14.583 5.329 0.6962 -0.1967 0.0846 -26127NA NA18712 2.663 5.997 18.835 -0.3451 -0.5354 0.7050 -26128NA NA18713 15.485 0.537 26.326 0.0375 0.5474 0.0501 -26129NA NA18714 4.238 3.994 13.154 0.1232 0.4890 -0.1445 -26130NA NA18715 12.475 13.808 24.263 0.1000 -0.5352 0.0588 -26131NA NA18716 10.747 7.090 21.620 0.0860 -0.3765 0.0167 -26132NA NA18717 5.193 9.585 9.156 0.0715 0.1638 -0.1245 -26133NA NA18718 8.964 12.747 4.858 -0.2106 -0.2007 0.0835 -26134NA NA18719 2.608 4.722 16.575 -0.2227 -0.5977 -0.5031 -26135NA NA18720 10.306 5.122 19.578 0.4425 -0.5518 0.2005 -26136NA NA18721 6.613 13.314 18.977 -0.0589 0.1293 0.0422 -26137NA NA18722 2.175 12.015 23.503 -0.0994 0.0393 0.1081 -26138NA NA18723 6.196 14.246 18.393 -0.1910 0.4006 0.1156 -26139NA NA18724 1.134 4.036 22.726 0.5453 -0.0927 -0.3107 -26140NA NA18725 12.224 5.305 23.628 0.1331 0.3619 0.5311 -26141NA NA18726 15.050 0.935 14.723 -0.0235 0.0997 -0.2785 -26142NA NA18727 2.484 5.321 4.315 -0.1574 -0.0098 -0.5229 -26143NA NA18728 9.037 8.137 13.074 0.3421 -0.4863 0.3882 -26144NA NA18729 14.270 12.388 23.330 0.3745 -0.3757 0.3788 -26145NA NA18730 7.647 12.813 13.645 -0.3788 0.3375 -0.2090 -26146NA NA18731 6.697 11.937 2.037 -0.0730 -0.1421 0.1816 -26147NA NA18732 6.102 7.923 13.433 0.3500 0.1409 -0.1193 -26148NA NA18733 13.762 1.771 18.759 -0.6802 0.0294 0.7692 -26149NA NA18734 1.393 1.860 2.307 -0.7575 -0.3051 0.2959 -26150NA NA18735 2.015 4.437 17.129 -0.3935 0.0350 0.4874 -26151NA NA18736 1.814 15.584 18.508 -0.2657 0.1723 0.3708 -26152NA NA18737 5.456 10.026 21.761 -0.3353 0.6770 -0.1075 -26153NA NA18738 9.105 4.493 18.794 -0.4206 -0.3549 -0.4840 -26154NA NA18739 14.008 7.861 21.892 -0.5326 0.3373 0.1176 -26155NA NA18740 2.392 7.177 12.126 -0.3401 -0.1865 -0.2465 -26156NA NA18741 2.092 9.310 25.470 -0.9708 -0.4633 0.4157 -26157NA NA18742 9.996 1.675 31.872 0.1070 0.4297 0.7722 -26158NA NA18743 5.048 9.176 21.937 0.3047 0.1516 -0.6654 -26159NA NA18744 12.711 2.685 12.397 0.2732 0.1240 0.0400 -26160NA NA18745 5.029 3.968 10.790 0.2015 -0.1726 0.0052 -26161NA NA18746 12.469 13.407 12.258 -0.6988 -0.1065 -0.2575 -26162NA NA18747 3.716 14.519 13.731 -0.0754 -0.1262 0.4622 -26163NA NA18748 5.848 8.605 22.158 -0.5169 -0.0216 -0.4077 -26164NA NA18749 10.161 2.801 8.786 -0.2117 0.0522 0.3999 -26165NA NA18750 5.264 0.125 4.773 -0.2150 -0.3286 0.1413 -26166NA NA18751 12.985 5.529 22.780 0.4558 -0.1997 0.3244 -26167NA NA18752 14.991 12.908 18.349 -0.0463 0.1504 -0.1205 -26168NA NA18753 4.349 9.674 23.145 0.4588 -0.3379 0.4210 -26169NA NA18754 1.464 9.487 26.794 -0.1890 -0.3674 -0.1682 -26170NA NA18755 9.810 4.335 19.037 -0.5462 0.4621 -0.3228 -26171NA NA18756 10.126 0.021 0.897 -0.0427 0.1927 -0.5162 -26172NA NA18757 8.732 5.577 28.847 -0.2578 0.1099 -0.3282 -26173NA NA18758 9.016 10.179 7.353 0.5137 0.4611 -0.9508 -26174NA NA18759 15.563 14.091 3.765 -0.1874 0.0232 -0.1172 -26175NA NA18760 13.118 1.302 14.764 -0.0398 -0.1903 -0.3747 -26176NA NA18761 14.005 5.263 18.627 -0.0300 -0.1977 0.2747 -26177NA NA18762 11.531 2.814 19.477 -0.5841 -0.0979 -0.1864 -26178NA NA18763 3.467 2.356 3.279 -0.0643 0.3504 -0.4792 -26179NA NA18764 9.313 13.189 28.708 0.2128 0.0973 0.0095 -26180NA NA18765 14.293 14.213 13.854 0.0632 -0.2161 0.4053 -26181NA NA18766 10.590 4.238 31.696 -0.6367 0.2834 0.2840 -26182NA NA18767 1.484 12.935 4.722 -0.3295 -0.2246 0.0863 -26183NA NA18768 8.077 12.899 22.306 0.0326 -0.3444 -0.1322 -26184NA NA18769 2.651 2.333 29.382 -0.3367 -0.2367 0.0971 -26185NA NA18770 1.076 4.796 12.715 -0.4565 0.2066 0.6856 -26186NA NA18771 11.224 8.041 13.774 -0.3300 -0.0219 0.3271 -26187NA NA18772 14.861 14.368 3.149 0.5992 0.3061 -0.1072 -26188NA NA18773 0.049 14.754 8.694 0.2523 -0.6962 -0.0495 -26189NA NA18774 15.064 11.720 10.410 -0.0255 -0.3538 -0.1814 -26190NA NA18775 12.323 12.713 13.869 -0.0838 -0.0418 -0.0972 -26191NA NA18776 7.176 2.474 31.979 0.1376 -0.1205 0.0964 -26192NA NA18777 12.218 14.284 31.745 -0.5370 0.2783 0.0167 -26193NA NA18778 7.802 1.037 26.012 -0.0556 0.2025 0.2604 -26194NA NA18779 0.468 1.809 9.118 -0.2074 0.0916 -0.6483 -26195NA NA18780 5.125 7.435 7.531 -0.2158 0.1966 0.0615 -26196NA NA18781 1.361 9.590 4.628 -0.2511 -0.1992 -0.0498 -26197NA NA18782 9.594 14.326 7.847 0.7390 0.3371 0.0765 -26198NA NA18783 14.368 0.027 28.423 0.1018 0.3766 0.2853 -26199NA NA18784 8.631 13.661 31.362 0.1912 -0.1988 0.2717 -26200NA NA18785 4.458 2.657 10.805 -0.4650 -0.0358 -0.4403 -26201NA NA18786 6.284 1.958 13.445 -0.4946 -0.2118 0.2894 -26202NA NA18787 0.131 14.131 30.997 0.4980 0.3370 -0.0476 -26203NA NA18788 11.168 7.132 32.125 0.3975 0.0927 -0.1424 -26204NA NA18789 0.859 4.543 2.222 0.3281 0.0924 -0.4370 -26205NA NA18790 8.680 11.860 22.647 -0.0318 -0.1301 -0.2958 -26206NA NA18791 5.446 7.259 20.382 -0.2974 -0.5234 0.6002 -26207NA NA18792 0.630 14.882 9.313 0.2387 0.4053 0.1499 -26208NA NA18793 6.957 7.927 7.058 0.5867 0.6460 -0.2620 -26209NA NA18794 3.419 11.865 30.045 0.3654 0.7120 -0.2705 -26210NA NA18795 14.115 11.437 20.990 -0.8027 0.1291 -0.3540 -26211NA NA18796 6.256 2.357 8.026 0.6560 -0.3377 0.2572 -26212NA NA18797 0.382 3.818 25.217 -0.0224 0.4794 0.0605 -26213NA NA18798 5.291 5.384 29.452 -0.3169 -0.1647 -0.4638 -26214NA NA18799 7.930 13.507 31.742 -0.0495 0.1438 -0.1892 -26215NA NA18800 4.578 1.936 12.924 -0.2551 -0.3864 -0.0410 -26216NA NA18801 5.022 0.988 7.760 -0.1625 0.1151 0.7972 -26217NA NA18802 6.624 8.136 20.671 -0.4876 -0.2236 0.0161 -26218NA NA18803 3.551 0.616 22.472 0.0022 0.2186 -0.1192 -26219NA NA18804 1.302 10.090 0.887 0.3497 -0.2095 -0.3993 -26220NA NA18805 5.139 10.705 22.379 0.0171 0.3645 -0.0789 -26221NA NA18806 3.265 10.976 10.044 -0.0355 -0.8380 0.0158 -26222NA NA18807 10.330 5.600 25.573 0.0425 0.2132 -0.1891 -26223NA NA18808 0.637 6.652 1.417 -0.6655 -0.1847 0.0493 -26224NA NA18809 1.499 5.152 17.156 0.4063 0.1849 0.0202 -26225NA NA18810 8.421 0.991 20.652 -0.1522 -0.3891 0.0227 -26226NA NA18811 0.045 9.231 27.859 -0.3733 -0.5402 0.4636 -26227NA NA18812 4.924 15.222 4.549 0.2209 -0.1886 -0.2545 -26228NA NA18813 14.682 14.102 27.356 0.1650 -0.0208 -0.5474 -26229NA NA18814 6.598 0.287 7.876 0.0459 0.1471 -0.3099 -26230NA NA18815 11.884 10.076 26.321 0.0731 0.0227 0.0142 -26231NA NA18816 7.112 11.936 30.498 0.0674 -0.1712 0.3832 -26232NA NA18817 8.123 3.339 20.179 -0.5137 -0.0694 0.0928 -26233NA NA18818 12.240 7.935 13.511 -0.2454 -0.4660 0.1531 -26234NA NA18819 4.608 13.324 3.829 0.0570 0.2736 -0.3129 -26235NA NA18820 14.220 10.903 31.105 -0.5554 0.3229 0.2658 -26236NA NA18821 7.237 0.211 31.280 -0.0933 0.3486 0.0253 -26237NA NA18822 1.552 0.395 13.275 -0.4827 -0.2064 0.1940 -26238NA NA18823 9.147 15.120 4.259 -0.0344 -0.4688 0.1312 -26239NA NA18824 0.516 8.158 10.146 0.0899 -0.0387 -0.1105 -26240NA NA18825 5.860 4.536 7.418 0.2404 0.2289 -0.0252 -26241NA NA18826 11.131 0.313 30.757 -0.0982 0.4868 -0.3426 -26242NA NA18827 4.175 7.132 28.732 0.5223 -0.4929 0.1369 -26243NA NA18828 8.983 7.938 2.368 -0.0310 0.2780 -0.0500 -26244NA NA18829 10.962 9.704 19.318 0.1103 -0.2334 -0.1067 -26245NA NA18830 11.332 7.094 10.816 0.2633 -0.1049 0.1500 -26246NA NA18831 14.333 6.819 18.451 0.2516 -0.2754 0.0249 -26247NA NA18832 1.576 14.384 31.593 -0.2080 0.0394 -0.0163 -26248NA NA18833 15.586 14.606 13.606 1.1233 0.3234 0.2756 -26249NA NA18834 8.100 14.169 19.399 0.6981 -0.3297 0.3952 -26250NA NA18835 1.579 10.395 2.629 -0.2989 0.0049 -0.0817 -26251NA NA18836 5.877 9.864 17.932 0.5740 0.0190 -0.0126 -26252NA NA18837 2.583 14.653 0.510 0.0796 0.2113 -0.2235 -26253NA NA18838 2.810 11.910 11.215 -0.2468 -0.4901 0.2524 -26254NA NA18839 8.942 14.896 0.664 -0.7831 -0.2851 -0.0141 -26255NA NA18840 9.632 5.211 0.801 0.3823 -0.1683 0.3571 -26256NA NA18841 13.082 5.580 14.523 -0.2791 0.3624 0.3440 -26257NA NA18842 12.857 1.302 18.870 0.1737 -0.2230 0.3218 -26258NA NA18843 12.683 10.503 14.203 -0.2409 -0.1183 0.5375 -26259NA NA18844 7.539 3.147 1.537 -0.3554 0.1105 -0.0526 -26260NA NA18845 10.523 11.435 8.962 -0.1119 -0.4130 0.3058 -26261NA NA18846 4.429 1.946 18.197 0.2127 -0.3223 0.3348 -26262NA NA18847 11.913 6.266 19.271 0.0726 -0.0716 -0.2289 -26263NA NA18848 1.357 14.317 13.311 0.5367 0.2035 0.3252 -26264NA NA18849 0.146 12.918 18.241 -0.1984 -0.1852 -0.3251 -26265NA NA18850 3.559 7.759 29.178 0.0689 0.2233 0.1626 -26266NA NA18851 6.679 1.324 18.030 0.1909 -0.1172 -0.5912 -26267NA NA18852 2.955 6.322 17.159 0.0501 -0.2622 0.2539 -26268NA NA18853 3.595 12.413 17.431 0.2159 0.0915 0.1377 -26269NA NA18854 3.819 11.991 2.157 -0.2946 -0.0283 -0.0566 -26270NA NA18855 2.044 13.586 30.971 0.5205 0.1043 -0.0880 -26271NA NA18856 9.234 4.741 24.384 0.1741 -0.1180 0.4164 -26272NA NA18857 10.081 4.622 24.936 -0.0588 -0.1317 0.6428 -26273NA NA18858 0.779 2.297 19.048 0.0351 -0.2780 -0.2453 -26274NA NA18859 8.069 13.805 14.538 0.4190 -0.2656 0.0395 -26275NA NA18860 12.024 1.117 28.944 -0.0837 0.4717 0.1234 -26276NA NA18861 6.183 9.232 12.418 0.1843 0.0125 -0.2370 -26277NA NA18862 6.814 1.514 1.902 -0.2766 0.3928 0.3497 -26278NA NA18863 13.499 1.339 2.321 0.0883 -0.5411 0.5191 -26279NA NA18864 8.732 15.526 14.809 -0.1057 0.5131 0.0963 -26280NA NA18865 14.522 4.637 11.333 -0.6456 0.0573 0.3073 -26281NA NA18866 7.581 11.300 13.881 0.3301 -0.5246 -0.3130 -26282NA NA18867 7.291 1.242 28.792 0.3330 -0.4654 -0.0556 -26283NA NA18868 14.085 0.265 13.999 0.4015 0.0564 0.3208 -26284NA NA18869 11.345 13.486 26.138 0.1395 0.0524 0.0151 -26285NA NA18870 9.181 9.603 6.214 0.4349 0.4968 -0.0742 -26286NA NA18871 12.558 3.588 23.850 0.1424 0.1681 0.0142 -26287NA NA18872 11.748 11.730 0.456 0.5246 0.1200 -0.0456 -26288NA NA18873 10.754 2.861 3.062 -0.3367 -0.0775 0.2252 -26289NA NA18874 13.728 9.174 18.553 -0.2192 -0.4563 -0.2043 -26290NA NA18875 13.650 5.921 11.434 0.0444 -0.5742 -0.1681 -26291NA NA18876 2.935 3.099 3.055 0.0220 0.1467 0.1182 -26292NA NA18877 14.871 14.106 29.568 -0.2810 -0.1376 0.3718 -26293NA NA18878 10.258 8.686 3.196 0.1167 -0.0650 0.2865 -26294NA NA18879 2.932 9.212 12.956 -0.3471 -0.1576 0.0209 -26295NA NA18880 4.326 6.428 1.538 0.3465 0.0997 -0.0235 -26296NA NA18881 5.976 13.351 2.439 0.2772 -0.3271 0.3089 -26297NA NA18882 6.264 14.168 3.639 0.5135 -0.4948 -0.1192 -26298NA NA18883 4.187 15.556 7.979 0.2173 -0.1522 0.2836 -26299NA NA18884 10.524 6.806 6.159 0.2157 -0.1350 -0.3537 -26300NA NA18885 12.836 6.784 11.995 0.0785 -0.3094 0.1218 -26301NA NA18886 11.051 0.136 19.111 0.3888 0.5780 0.3409 -26302NA NA18887 15.279 13.359 28.241 0.4069 -0.3356 0.1491 -26303NA NA18888 3.012 7.640 19.151 0.5914 -0.4481 -0.1203 -26304NA NA18889 0.961 10.048 7.303 -0.0893 0.2141 0.2354 -26305NA NA18890 8.437 15.631 19.791 -0.2443 0.0295 -0.2463 -26306NA NA18891 14.760 5.333 18.559 -0.0456 -0.5633 -0.4023 -26307NA NA18892 4.773 0.405 28.217 0.1310 0.2966 0.4075 -26308NA NA18893 3.478 2.522 17.361 0.5099 0.3096 -0.6526 -26309NA NA18894 12.013 11.984 13.470 -0.5003 0.0553 0.0255 -26310NA NA18895 10.890 9.056 10.048 -0.2948 -0.0469 0.5614 -26311NA NA18896 15.452 12.105 6.345 -0.3470 -0.1050 0.4122 -26312NA NA18897 12.776 3.358 14.811 -0.0510 -0.0437 0.1664 -26313NA NA18898 11.756 15.202 3.493 0.4623 0.0735 0.3412 -26314NA NA18899 13.451 4.939 22.639 -0.1157 0.1407 0.4664 -26315NA NA18900 3.603 1.576 8.658 -0.3750 0.2440 -0.0675 -26316NA NA18901 15.384 10.875 8.831 0.4155 -0.0952 0.1514 -26317NA NA18902 11.664 9.571 24.668 0.0569 -0.2017 0.2583 -26318NA NA18903 5.206 6.751 1.392 0.4581 0.2634 0.5233 -26319NA NA18904 2.162 10.210 29.737 0.6570 0.5643 0.0358 -26320NA NA18905 4.877 5.355 8.044 0.0082 0.0060 0.2077 -26321NA NA18906 14.432 12.891 29.233 -0.4861 -0.5269 -0.4303 -26322NA NA18907 7.334 11.937 11.141 0.4196 -0.1711 0.0300 -26323NA NA18908 6.141 15.375 25.832 -0.2238 -0.4749 0.7729 -26324NA NA18909 8.548 9.133 9.115 0.0885 -0.2150 -0.3287 -26325NA NA18910 4.026 1.734 4.314 0.1753 -0.0301 0.4124 -26326NA NA18911 4.493 4.920 29.380 -0.5741 -0.1929 0.0353 -26327NA NA18912 5.777 15.261 22.926 -0.2961 -0.6213 -0.6658 -26328NA NA18913 15.556 1.526 13.362 0.4101 0.1638 -0.4780 -26329NA NA18914 11.590 3.772 15.142 0.3647 0.5480 0.6357 -26330NA NA18915 4.946 10.828 12.849 -0.1990 -0.1764 0.0846 -26331NA NA18916 9.154 6.623 30.059 -0.1737 -0.3931 -0.3153 -26332NA NA18917 15.529 13.207 19.885 -0.0510 -0.0722 0.2821 -26333NA NA18918 9.680 5.136 6.498 0.4390 -0.0995 0.3822 -26334NA NA18919 2.787 13.038 19.090 -0.4621 0.3879 -0.1017 -26335NA NA18920 7.986 1.872 0.343 0.1781 -0.2319 0.0587 -26336NA NA18921 5.215 11.805 31.099 0.0974 0.1230 -0.7513 -26337NA NA18922 10.145 6.352 18.800 0.1460 -0.3758 -0.6926 -26338NA NA18923 8.147 14.808 4.080 -0.3002 -0.0137 0.1342 -26339NA NA18924 0.829 2.642 7.398 0.1610 0.4168 0.7785 -26340NA NA18925 6.030 6.470 13.436 0.2787 -0.3100 0.4810 -26341NA NA18926 13.913 4.921 13.318 -0.0792 -0.1639 -0.2169 -26342NA NA18927 4.693 7.327 29.059 0.4629 0.1850 0.2276 -26343NA NA18928 14.556 2.905 23.542 0.3522 -0.2843 0.1780 -26344NA NA18929 10.019 7.057 10.266 -0.3172 0.0864 -0.0254 -26345NA NA18930 9.860 11.353 5.623 -0.2210 -0.8578 0.4178 -26346NA NA18931 8.590 8.204 26.070 0.2854 -0.1316 -0.5970 -26347NA NA18932 2.784 10.154 0.805 0.0033 0.4353 0.0678 -26348NA NA18933 0.187 9.922 31.523 0.0378 0.0637 0.4425 -26349NA NA18934 12.713 10.101 2.065 0.1974 0.3633 0.6192 -26350NA NA18935 8.477 0.728 22.437 -0.1931 -0.3334 -0.3552 -26351NA NA18936 5.793 2.949 26.380 0.2367 -0.3568 0.2259 -26352NA NA18937 12.381 11.813 28.390 -0.2141 0.4443 -0.2666 -26353NA NA18938 3.519 1.649 27.325 -0.1612 0.2770 -0.5819 -26354NA NA18939 1.511 12.385 22.212 0.5888 0.3175 0.1462 -26355NA NA18940 9.031 1.072 19.136 0.3505 0.4273 0.3964 -26356NA NA18941 0.991 7.470 13.074 -0.0443 -0.0105 0.1496 -26357NA NA18942 7.560 9.025 12.199 -0.0253 -0.3199 0.2631 -26358NA NA18943 8.812 5.876 7.151 0.2828 -0.2415 -0.2819 -26359NA NA18944 15.351 11.509 0.115 -0.1925 -0.1237 -0.1673 -26360NA NA18945 8.830 3.384 28.244 -0.0606 -0.8017 -0.0404 -26361NA NA18946 12.529 14.156 2.913 0.1913 -0.0670 -0.1501 -26362NA NA18947 14.002 3.069 6.609 -0.2773 -0.0702 -0.1564 -26363NA NA18948 0.522 7.336 10.867 0.1482 0.6603 0.1069 -26364NA NA18949 12.405 9.666 3.646 -0.4094 -0.0950 0.2941 -26365CL CL18950 3.350 11.192 4.481 0.3035 0.1164 -0.3242 -26366CL CL18951 10.792 4.797 25.252 -0.0158 -0.2570 -0.1078 -26367CL CL18952 1.065 15.209 12.738 0.4298 0.0295 -0.5735 -26368CL CL18953 12.085 1.102 27.367 -0.0229 0.2427 -0.3718 -26369CL CL18954 11.685 12.353 4.694 0.0592 -0.2441 0.1295 -26370CL CL18955 6.542 2.582 4.898 0.4777 -0.2245 -0.1294 -26371CL CL18956 5.494 5.245 19.548 -0.2168 -0.3283 0.0732 -26372CL CL18957 15.524 9.090 3.278 -0.4272 -0.1330 0.4338 -26373CL CL18958 0.432 6.579 23.807 -0.0446 -0.3723 0.0299 -26374CL CL18959 9.162 1.208 4.412 0.0727 0.0589 0.4657 -26375CL CL18960 11.632 3.878 2.182 0.0936 -0.5305 0.3049 -26376CL CL18961 6.704 9.432 8.011 0.1085 0.0666 -0.0909 -26377CL CL18962 1.209 7.621 12.230 -0.2101 0.1036 -0.0316 -26378CL CL18963 11.876 9.686 1.468 -0.0624 0.1459 -0.1242 -26379CL CL18964 11.328 5.875 7.791 -0.1081 -0.5917 -0.0197 -26380CL CL18965 1.744 10.226 31.336 -0.1954 0.5799 -0.0641 -26381CL CL18966 12.902 1.208 26.175 0.2193 -0.0069 -0.4033 -26382CL CL18967 6.182 6.248 28.244 0.2511 -0.2172 0.1373 -26383CL CL18968 1.204 4.004 3.049 -0.5891 0.0050 -0.2810 -26384CL CL18969 6.503 10.293 3.753 0.2065 -0.3086 -0.1090 -26385CL CL18970 1.673 6.100 24.722 0.0610 -0.0071 -0.3345 -26386CL CL18971 1.028 6.573 28.643 0.4593 -0.2539 0.1657 -26387CL CL18972 5.137 3.613 23.858 0.7060 -0.2390 0.0690 -26388CL CL18973 13.378 14.664 4.369 0.4434 0.0170 -0.3826 -26389CL CL18974 3.436 6.193 18.541 0.0081 0.3800 0.2055 -26390CL CL18975 8.743 11.008 13.527 0.3263 0.0032 0.1213 -26391CL CL18976 1.788 12.085 1.025 0.2253 0.3456 0.3433 -26392CL CL18977 1.755 6.677 3.864 -0.1857 -0.3389 0.1110 -26393CL CL18978 3.736 6.569 27.830 -0.4326 0.2824 0.0894 -26394CL CL18979 7.806 12.828 8.725 -0.1085 -0.2745 0.4893 -26395CL CL18980 7.544 11.888 9.682 -0.2453 0.1081 0.1208 -26396CL CL18981 6.842 12.607 10.557 0.0565 -0.1549 0.0534 -26397CL CL18982 1.831 13.928 31.327 -0.0098 -0.1789 0.3340 -26398CL CL18983 3.209 6.609 0.662 -0.2590 -0.4049 -0.4182 -26399CL CL18984 5.178 0.881 10.125 -0.2053 0.1978 -0.0998 -26400CL CL18985 7.637 6.019 31.033 0.0864 -0.1637 -0.1101 -26401CL CL18986 4.807 6.280 1.723 -0.0953 0.2655 -0.3725 -26402CL CL18987 13.520 5.075 10.689 -0.4109 -0.1693 0.2192 -26403CL CL18988 7.891 4.524 28.955 -0.0989 -0.0560 -0.3320 -26404CL CL18989 0.363 8.183 11.857 -0.4514 0.2690 0.4299 -26405CL CL18990 2.888 12.481 25.492 -0.4322 -0.1540 -0.1440 -26406CL CL18991 2.102 4.872 6.216 -0.1106 -0.0369 -0.1592 -26407CL CL18992 3.930 1.650 10.749 -0.0288 -0.1511 0.2450 -26408CL CL18993 9.803 3.012 10.122 0.2532 0.2584 0.1892 -26409CL CL18994 9.692 0.679 27.185 0.3603 -0.1062 -0.3889 -26410CL CL18995 13.415 3.288 9.065 -0.2081 -0.4289 -0.2124 -26411CL CL18996 3.653 11.255 12.585 0.3230 -0.4183 0.0740 -26412CL CL18997 7.345 0.105 13.035 -0.3540 -0.3077 -0.5404 -26413CL CL18998 14.233 10.608 9.351 -0.0530 -0.6804 -0.2695 -26414CL CL18999 15.185 0.935 31.381 -0.2058 -0.1542 -0.6074 -26415CL CL19000 3.336 1.198 1.614 -0.3171 -0.0835 0.0185 -26416CL CL19001 8.228 2.127 2.573 0.0641 -0.0987 0.0337 -26417CL CL19002 9.330 3.177 7.856 -0.1314 -0.1291 -0.1949 -26418CL CL19003 10.119 12.932 9.283 0.3011 0.0202 0.3253 -26419CL CL19004 5.257 11.375 31.557 0.0295 0.0992 -0.0035 -26420CL CL19005 4.999 14.186 5.809 0.4359 -0.2647 -0.0006 -26421CL CL19006 7.541 6.894 0.370 -0.4551 -0.2121 0.0508 -26422CL CL19007 10.825 2.608 21.223 0.4689 0.2942 0.8325 -26423CL CL19008 4.111 15.582 4.183 -0.0983 0.2485 0.0938 -26424CL CL19009 4.791 0.048 28.543 -0.1050 -0.2903 0.2847 -26425CL CL19010 7.400 10.239 25.258 0.1559 0.3226 -0.3699 -26426CL CL19011 11.646 12.535 2.043 -0.1364 0.3690 0.2791 -26427CL CL19012 11.903 15.312 29.133 -0.3177 0.1116 0.0815 -26428CL CL19013 0.213 4.545 21.571 0.4050 0.4881 -0.2649 -26429CL CL19014 0.354 1.269 30.158 0.3712 0.1831 0.0878 -26430CL CL19015 4.979 12.044 30.756 0.0308 0.1410 0.0435 -26431CL CL19016 7.682 1.277 20.921 0.1956 0.0309 0.0871 -26432CL CL19017 2.079 9.534 4.841 -0.1937 0.3416 -0.0666 -26433CL CL19018 12.851 4.013 24.896 0.3832 -0.0777 -0.2839 -26434CL CL19019 4.269 1.947 5.317 -0.4365 0.5571 -0.1487 -26435CL CL19020 7.534 3.986 12.104 0.2090 -0.4737 0.1931 -26436CL CL19021 10.167 5.152 25.744 0.1918 -0.0135 -0.1927 -26437CL CL19022 10.450 0.365 23.260 -0.1272 -0.1885 0.2297 -26438CL CL19023 9.424 7.378 7.972 -0.0575 0.2253 -0.2001 -26439CL CL19024 2.891 5.218 30.153 -0.0969 -0.0330 0.3650 -26440CL CL19025 9.807 4.002 8.023 0.2384 -0.2598 -0.3231 -26441CL CL19026 14.030 7.199 13.310 0.3496 -0.0758 0.0005 -26442CL CL19027 8.945 11.517 20.093 -0.1903 -0.1658 0.1290 -26443CL CL19028 8.772 0.205 8.307 -0.1178 -0.1035 0.2179 -26444CL CL19029 6.982 14.053 0.614 0.1507 -0.2456 -0.2672 -26445CL CL19030 7.205 13.737 31.618 0.0869 -0.1816 -0.2499 -26446CL CL19031 8.770 4.859 2.491 -0.2016 -0.0927 -0.0067 -26447CL CL19032 14.679 7.546 18.601 0.3305 -0.0455 0.3528 -26448CL CL19033 5.781 1.892 31.282 0.5614 0.2176 -0.2802 -26449CL CL19034 11.696 0.989 29.328 -0.0330 -0.2139 -0.1943 -26450CL CL19035 9.409 14.452 13.143 -0.2873 0.0725 0.2915 -26451CL CL19036 2.818 11.571 23.789 0.5296 0.0710 0.2341 -26452CL CL19037 6.589 6.159 23.459 -0.5477 -0.0241 0.2723 -26453CL CL19038 7.271 14.984 14.013 -0.3898 0.0730 0.0022 -26454CL CL19039 6.125 13.794 12.972 0.0931 -0.3225 0.0434 -26455CL CL19040 14.197 7.394 21.994 0.4303 -0.3865 -0.2707 -26456CL CL19041 12.335 7.105 10.443 0.0049 -0.1715 0.3518 -26457CL CL19042 0.655 8.114 10.793 0.2582 -0.1375 -0.0206 -26458CL CL19043 11.877 2.174 30.507 0.1017 -0.1636 -0.0166 -26459CL CL19044 14.493 11.005 21.654 -0.2177 0.0333 0.1711 -26460CL CL19045 7.708 0.366 18.728 0.2665 -0.1340 0.5274 -26461CL CL19046 14.161 8.824 19.181 0.0466 -0.3016 -0.1290 -26462CL CL19047 12.628 1.970 5.998 0.2631 -0.2191 -0.3825 -26463CL CL19048 7.829 11.297 24.126 -0.1036 0.2334 0.3721 -26464CL CL19049 6.357 12.653 26.939 0.3965 0.4727 0.0683 -26465CL CL19050 6.961 5.138 9.520 0.3558 0.0793 0.1912 -26466CL CL19051 0.921 9.719 12.242 -0.1488 -0.2711 0.1042 -26467CL CL19052 1.596 7.031 17.776 0.0783 0.2115 0.1412 -26468CL CL19053 14.529 6.205 11.119 0.2074 0.3313 0.0624 -26469CL CL19054 8.581 9.799 31.656 -0.2358 -0.2086 -0.0532 -26470CL CL19055 1.401 0.984 19.215 -0.1718 0.1431 0.0842 -26471CL CL19056 3.527 13.714 10.980 -0.2511 0.2305 -0.5887 -26472CL CL19057 13.091 13.580 1.342 -0.0136 0.5879 0.0352 -26473CL CL19058 0.295 2.827 28.658 0.2808 0.1946 0.2340 -26474CL CL19059 11.133 4.594 23.366 -0.3695 -0.0215 0.2648 -26475CL CL19060 13.893 7.852 27.326 0.2449 0.3864 -0.3710 -26476CL CL19061 5.437 13.985 20.944 0.0069 -0.2173 -0.0650 -26477CL CL19062 13.692 2.216 31.344 0.1668 -0.0176 0.2059 -26478CL CL19063 6.349 13.185 19.363 -0.0168 0.1848 -0.3484 -26479CL CL19064 9.144 2.492 31.379 -0.1970 -0.0541 -0.4404 -26480CL CL19065 0.924 3.280 0.714 0.3257 0.1575 -0.2138 -26481CL CL19066 5.379 11.573 0.519 -0.1498 0.2633 0.4266 -26482CL CL19067 11.740 1.811 25.490 -0.0351 -0.0721 0.5544 -26483CL CL19068 0.886 15.225 8.519 -0.5316 -0.0570 0.1369 -26484CL CL19069 7.264 1.146 29.389 -0.1978 0.2506 0.1174 -26485CL CL19070 7.244 15.687 3.115 -0.0166 -0.0623 0.4001 -26486CL CL19071 9.290 13.766 29.124 -0.0227 -0.1435 -0.1221 -26487CL CL19072 15.067 0.740 1.266 0.1448 0.6808 0.3282 -26488CL CL19073 6.881 6.607 26.111 -0.4267 -0.1623 0.1236 -26489CL CL19074 0.798 0.008 7.979 0.0975 0.1631 0.2212 -26490CL CL19075 1.680 2.319 0.545 0.1570 0.0111 -0.2737 -26491CL CL19076 5.755 6.705 7.838 0.2770 0.2472 0.1068 -26492CL CL19077 13.045 1.344 1.715 0.1110 -0.4837 -0.1379 -26493CL CL19078 13.930 14.080 26.001 0.0000 -0.3600 0.3097 -26494CL CL19079 1.924 6.102 1.653 0.2601 -0.2667 -0.5208 -26495CL CL19080 0.847 15.541 25.966 -0.1121 -0.3075 0.2261 -26496CL CL19081 4.827 0.059 23.646 0.0980 -0.1039 0.1932 -26497CL CL19082 10.418 10.644 31.181 0.5078 -0.1403 0.4406 -26498CL CL19083 2.771 11.495 30.645 0.3410 -0.0461 -0.1834 -26499CL CL19084 7.600 1.220 26.355 -0.2541 0.1105 0.2412 -26500CL CL19085 3.736 11.693 21.318 -0.1883 -0.2895 0.0839 -26501CL CL19086 14.034 10.064 19.531 0.2636 0.3526 -0.0699 -26502CL CL19087 1.369 6.404 8.100 0.1441 -0.2767 -0.2849 -26503CL CL19088 5.468 2.824 11.229 -0.1872 -0.0630 0.2920 -26504CL CL19089 8.564 0.104 25.844 0.1624 -0.0350 0.0684 -26505CL CL19090 8.869 4.432 31.912 0.5093 -0.1362 -0.0740 -26506CL CL19091 9.626 5.809 6.686 -0.1204 -0.1229 0.1113 -26507CL CL19092 7.207 12.662 6.716 -0.1525 -0.1123 -0.1153 -26508CL CL19093 4.401 8.128 1.556 0.2134 0.0149 0.0652 -26509CL CL19094 0.531 11.393 8.190 0.0747 -0.5524 -0.4573 -26510CL CL19095 1.222 10.682 29.234 0.0224 0.1811 0.0303 -26511CL CL19096 1.563 14.929 22.137 0.0031 0.1354 0.1396 -26512CL CL19097 6.940 6.439 28.841 -0.1911 0.1365 -0.1246 -26513CL CL19098 4.618 13.276 25.497 0.0047 -0.0398 0.0221 -26514CL CL19099 5.224 0.014 4.241 0.0852 0.2824 -0.0476 -26515CL CL19100 2.276 4.937 20.241 -0.3180 0.0359 -0.1646 -26516CL CL19101 5.427 11.330 11.556 -0.1613 -0.2908 -0.2821 -26517CL CL19102 4.434 9.829 11.863 -0.0114 -0.3032 0.2266 -26518CL CL19103 5.127 2.801 2.167 0.0911 -0.1476 -0.0922 -26519CL CL19104 11.723 13.835 8.634 -0.2908 0.0196 0.2147 -26520CL CL19105 4.698 2.019 18.618 -0.1646 0.1095 0.1118 -26521CL CL19106 7.270 4.312 7.657 -0.0718 -0.0464 0.2427 -26522CL CL19107 12.176 11.998 21.728 -0.0858 -0.1186 0.0529 -26523CL CL19108 7.155 4.793 10.983 -0.0623 0.1399 -0.0246 -26524CL CL19109 8.468 7.819 2.269 0.3044 0.2797 -0.0783 -26525CL CL19110 13.884 11.934 26.796 0.2825 0.2704 -0.3738 -26526CL CL19111 7.014 6.790 18.695 -0.3575 0.1173 0.0651 -26527CL CL19112 10.494 4.865 25.862 -0.2986 0.2502 -0.2819 -26528CL CL19113 0.533 12.636 7.301 -0.0232 -0.1718 0.4691 -26529CL CL19114 11.806 8.657 25.055 0.2260 0.0413 -0.2707 -26530CL CL19115 3.959 12.112 1.652 0.0982 -0.1680 -0.1697 -26531CL CL19116 9.339 10.849 20.609 -0.2781 -0.1636 0.4607 -26532CL CL19117 14.307 0.767 22.065 0.0243 -0.1406 0.4974 -26533CL CL19118 6.426 14.666 9.349 0.2954 0.2578 0.2778 -26534CL CL19119 7.869 5.932 19.864 -0.2356 0.3535 0.1037 -26535CL CL19120 13.113 10.052 19.587 0.0109 0.3288 0.3399 -26536CL CL19121 1.204 11.619 25.347 0.2272 -0.5360 -0.2555 -26537CL CL19122 1.459 4.142 23.013 0.0737 -0.2109 0.0770 -26538CL CL19123 7.471 1.050 22.902 -0.3866 0.0448 -0.0951 -26539CL CL19124 11.691 10.975 28.125 0.3083 -0.0829 -0.0002 -26540CL CL19125 4.067 12.515 8.946 -0.0295 0.2822 0.2126 -26541CL CL19126 13.803 1.567 2.126 0.4431 0.3632 -0.0362 -26542CL CL19127 9.287 0.313 28.168 0.0310 0.4846 -0.2720 -26543CL CL19128 0.700 12.931 5.225 -0.2929 -0.0882 -0.1626 -26544CL CL19129 1.216 14.184 30.906 0.1033 -0.1928 -0.1631 -26545CL CL19130 13.440 10.926 13.329 -0.0371 0.2559 -0.5465 -26546CL CL19131 4.965 14.135 18.775 0.1319 0.0559 0.4156 -26547CL CL19132 13.471 14.629 5.961 0.0247 0.0564 0.5346 -26548CL CL19133 13.736 14.814 13.692 -0.0598 -0.0193 0.1424 -26549CL CL19134 9.758 14.568 0.048 0.2801 0.2622 0.1092 -26550CL CL19135 0.122 7.907 25.108 -0.0429 -0.3260 -0.1041 -26551CL CL19136 7.071 7.772 23.664 0.1641 -0.0513 -0.3564 -26552CL CL19137 13.417 3.896 11.881 -0.1720 -0.1067 0.1635 -26553CL CL19138 7.590 5.887 12.475 -0.2532 -0.1048 -0.4585 -26554CL CL19139 2.745 12.433 18.835 0.0418 -0.0398 -0.2386 -26555CL CL19140 1.322 1.787 28.178 -0.3771 -0.3937 -0.3797 -26556CL CL19141 10.799 7.387 3.644 0.3891 0.0066 -0.1170 -26557CL CL19142 9.147 13.411 18.838 0.4036 -0.1884 0.0402 -26558CL CL19143 4.233 6.716 30.446 0.1545 -0.1370 -0.0685 -26559CL CL19144 12.243 3.787 30.071 -0.1417 0.0254 0.3448 -26560CL CL19145 14.311 14.474 20.825 0.3833 0.0238 -0.2321 -26561CL CL19146 8.952 5.187 30.012 -0.0783 -0.0954 -0.1055 -26562CL CL19147 4.814 7.683 22.591 0.0830 -0.4661 0.2116 -26563CL CL19148 14.299 6.652 24.124 0.0782 0.0962 0.0787 -26564CL CL19149 0.107 5.843 8.586 -0.2242 0.0168 -0.2757 -26565CL CL19150 7.390 11.757 21.413 0.0400 0.0477 0.0019 -26566CL CL19151 7.062 5.396 11.271 0.1818 -0.1852 -0.1568 -26567CL CL19152 4.788 0.246 13.340 0.4875 0.0111 -0.1499 -26568CL CL19153 1.765 6.881 18.260 0.3183 -0.1596 -0.1802 -26569CL CL19154 7.461 2.707 24.064 -0.0640 -0.3460 0.1887 -26570CL CL19155 0.299 15.195 20.137 0.2059 -0.3198 0.4528 -26571CL CL19156 8.341 3.379 11.798 -0.2072 -0.0393 -0.3612 -26572CL CL19157 5.109 3.397 1.257 -0.1578 -0.2640 0.5982 -26573CL CL19158 0.954 2.580 18.687 0.1372 0.1207 0.0800 -26574CL CL19159 12.490 14.229 10.515 0.4189 0.5010 -0.2306 -26575CL CL19160 3.243 3.179 24.087 -0.2405 0.1773 -0.1206 -26576CL CL19161 12.758 1.022 12.908 0.3515 -0.1364 -0.5452 -26577CL CL19162 8.453 0.277 29.070 -0.0965 0.0127 0.3965 -26578CL CL19163 8.554 12.628 25.152 0.1061 0.0218 0.4527 -26579CL CL19164 9.826 14.464 21.001 0.0172 -0.2769 0.3611 -26580CL CL19165 3.064 4.084 11.308 -0.1165 0.1125 -0.2808 -26581CL CL19166 15.647 7.903 28.083 0.1093 -0.1695 0.1442 -26582CL CL19167 0.519 1.510 20.665 0.0418 -0.0732 0.2997 -26583CL CL19168 3.987 14.827 18.758 -0.0710 0.2981 -0.0137 -26584CL CL19169 3.685 12.798 27.098 0.4606 -0.1798 -0.0449 -26585CL CL19170 10.498 3.858 9.224 0.3722 0.2214 0.3900 -26586CL CL19171 2.022 1.841 18.357 0.3440 0.1539 0.1716 -26587CL CL19172 11.599 12.024 13.703 0.1931 -0.1069 -0.1810 -26588CL CL19173 0.493 6.835 10.741 0.1629 -0.3048 -0.1449 -26589CL CL19174 3.794 8.447 28.517 -0.1401 -0.3629 0.1354 -26590CL CL19175 11.258 11.677 23.898 -0.3516 -0.0734 0.1213 -26591CL CL19176 9.552 8.631 24.844 -0.1331 0.3200 -0.3118 -26592CL CL19177 9.483 5.821 3.091 0.3616 0.0040 -0.4331 -26593CL CL19178 9.560 11.016 3.031 0.4208 -0.0569 0.6093 -26594CL CL19179 6.363 14.842 11.051 0.0059 -0.0971 -0.0047 -26595CL CL19180 9.240 15.169 28.532 -0.1013 -0.0014 0.0720 -26596CL CL19181 1.345 1.782 18.876 -0.1451 0.4076 -0.1171 -26597CL CL19182 13.311 1.646 22.393 0.0500 0.3995 -0.1415 -26598CL CL19183 3.332 12.047 3.878 -0.0413 0.3830 -0.1613 -26599CL CL19184 2.642 12.404 8.918 -0.2149 -0.1013 -0.0046 -26600CL CL19185 7.353 13.833 22.963 0.1400 -0.1165 0.3930 -26601CL CL19186 4.417 3.672 4.496 -0.1412 0.6385 -0.0909 -26602CL CL19187 9.378 10.393 7.085 -0.0336 -0.2689 0.5972 -26603CL CL19188 8.637 15.608 13.447 0.0226 -0.4003 -0.3805 -26604CL CL19189 3.212 9.248 10.355 -0.2460 -0.4520 -0.1756 -26605CL CL19190 0.407 1.120 19.838 -0.4934 0.5987 -0.3047 -26606CL CL19191 13.490 0.087 10.192 -0.0648 -0.0749 -0.0150 -26607CL CL19192 0.463 9.165 24.264 -0.1288 -0.0932 -0.1064 -26608CL CL19193 15.362 4.999 3.128 0.3735 -0.6235 0.0357 -26609CL CL19194 2.949 14.691 19.273 0.0899 -0.0237 0.0919 -26610CL CL19195 10.620 14.109 22.748 -0.1507 0.2421 0.2239 -26611CL CL19196 2.621 1.743 25.395 0.1111 0.2563 -0.3750 -26612CL CL19197 14.033 2.582 1.133 0.1338 0.2769 0.1533 -26613CL CL19198 4.628 2.825 30.438 0.1756 -0.0472 0.0004 -26614CL CL19199 0.962 13.792 23.919 0.1364 -0.0000 0.1262 -26615CL CL19200 7.594 3.359 10.195 -0.2091 0.5009 -0.2130 -26616CL CL19201 13.193 9.153 12.553 -0.0840 -0.1897 -0.1644 -26617CL CL19202 0.401 12.062 1.125 -0.0681 -0.0733 -0.8829 -26618CL CL19203 13.346 12.431 13.308 -0.3209 -0.0918 0.4081 -26619CL CL19204 7.389 2.534 12.306 -0.3013 -0.3813 0.0363 -26620CL CL19205 3.899 13.485 27.412 0.1426 0.0835 0.0203 -26621CL CL19206 2.950 15.702 12.759 -0.1160 0.0377 0.0281 -26622CL CL19207 5.494 7.766 12.584 -0.4356 -0.1499 -0.0613 -26623CL CL19208 7.973 3.427 5.891 0.3275 0.2299 -0.0492 -26624CL CL19209 4.436 10.121 12.649 0.0357 0.1134 0.1761 -26625CL CL19210 10.147 14.986 6.088 -0.0477 -0.3591 0.3168 -26626CL CL19211 14.619 11.469 2.168 -0.2479 0.6150 -0.1004 -26627CL CL19212 7.661 12.126 20.188 -0.3181 -0.1415 -0.1649 -26628CL CL19213 5.941 2.267 19.973 -0.1594 0.3361 -0.3437 -26629CL CL19214 12.074 13.840 1.800 -0.5781 0.0134 0.4447 -26630CL CL19215 3.323 1.976 5.884 -0.0120 -0.2410 0.0234 -26631CL CL19216 12.978 6.764 21.405 0.3823 -0.2207 -0.1440 -26632CL CL19217 12.824 3.987 2.593 -0.2610 0.0431 0.2434 -26633CL CL19218 2.681 5.342 22.979 0.2048 -0.0135 0.0153 -26634CL CL19219 14.086 5.529 1.997 0.1899 -0.3473 0.1177 -26635CL CL19220 12.035 2.567 7.888 -0.0914 -0.0603 0.0548 -26636CL CL19221 14.764 13.650 10.667 -0.0152 -0.1460 -0.0055 -26637CL CL19222 6.475 14.156 2.530 -0.0205 -0.5647 0.2254 -26638CL CL19223 2.665 10.884 25.813 -0.2411 0.0320 0.3270 -26639CL CL19224 4.506 14.728 19.405 -0.0626 -0.0578 -0.1200 -26640CL CL19225 12.219 14.640 26.184 0.0778 -0.2467 -0.0867 -26641CL CL19226 7.209 10.502 24.320 0.1729 0.0987 0.0886 -26642CL CL19227 2.746 4.126 25.150 -0.1572 0.2068 -0.0991 -26643CL CL19228 9.135 3.071 21.365 0.1585 -0.1138 0.3865 -26644CL CL19229 0.678 11.285 0.625 0.3019 0.2917 0.0050 -26645CL CL19230 12.333 13.631 19.309 -0.3076 -0.0231 0.2650 -26646CL CL19231 7.066 12.187 19.479 0.2657 -0.3528 0.0762 -26647CL CL19232 13.687 7.167 30.838 0.1270 -0.1290 0.2011 -26648CL CL19233 9.966 6.746 8.750 -0.1777 0.1824 0.1478 -26649CL CL19234 14.225 4.584 0.926 -0.2688 0.2631 -0.4693 -26650CL CL19235 5.816 3.756 29.603 0.5192 0.1594 0.1871 -26651CL CL19236 4.548 13.182 26.299 -0.2638 -0.1491 0.3991 -26652CL CL19237 6.468 1.235 30.984 0.0322 0.5045 -0.1702 -26653CL CL19238 14.927 4.883 21.273 0.1409 -0.2721 0.5068 -26654CL CL19239 5.852 4.916 27.132 0.2838 0.2068 0.1863 -26655CL CL19240 9.933 6.569 6.635 0.0908 -0.1683 0.1711 -26656CL CL19241 3.425 7.218 10.126 -0.0162 0.2753 -0.2618 -26657CL CL19242 12.167 5.331 8.618 -0.0680 -0.2859 -0.2169 -26658CL CL19243 10.456 4.951 26.705 -0.1420 -0.1338 -0.0337 -26659CL CL19244 10.121 1.409 5.825 0.0353 0.2990 -0.0386 -26660CL CL19245 7.704 8.041 25.150 0.1778 -0.1339 -0.0496 -26661CL CL19246 10.312 1.466 12.318 -0.2307 0.0933 0.4310 -26662CL CL19247 15.201 14.668 24.782 -0.1718 0.0560 -0.3083 -26663CL CL19248 13.901 2.673 31.915 -0.2543 -0.2049 -0.0425 -26664CL CL19249 14.688 1.106 29.833 -0.1319 -0.0013 0.1383 -26665CL CL19250 2.224 8.914 6.716 -0.3523 -0.2582 0.1718 -26666CL CL19251 10.234 7.095 10.818 -0.4476 0.0152 -0.4159 -26667CL CL19252 4.168 7.062 7.999 -0.0650 0.1596 -0.0303 -26668CL CL19253 0.212 3.524 24.339 -0.4519 -0.0458 -0.5148 -26669CL CL19254 12.758 9.099 18.486 -0.1402 0.2420 -0.0362 -26670CL CL19255 5.400 1.138 22.955 0.4305 -0.1456 -0.4077 -26671CL CL19256 8.292 1.690 0.525 -0.2214 0.0049 -0.4236 -26672CL CL19257 10.128 14.709 6.990 0.1232 -0.0165 0.0702 -26673CL CL19258 3.788 9.343 28.084 -0.1698 -0.2767 -0.2128 -26674CL CL19259 2.474 11.563 18.456 -0.0156 0.1335 -0.1808 -26675CL CL19260 6.949 6.544 8.506 -0.1636 -0.0328 -0.2446 -26676CL CL19261 12.520 15.174 32.126 -0.2365 0.0009 0.1517 -26677CL CL19262 5.172 1.800 7.636 -0.4032 0.0179 -0.0328 -26678CL CL19263 15.015 3.601 31.241 0.2905 -0.0199 0.2540 -26679CL CL19264 4.760 6.452 23.620 0.1744 -0.6854 -0.4313 -26680CL CL19265 0.317 9.635 27.416 -0.4498 -0.3299 0.3618 -26681CL CL19266 6.138 6.326 6.102 -0.0006 -0.1633 -0.1932 -26682CL CL19267 0.604 0.743 20.937 0.0949 -0.2951 -0.0085 -26683CL CL19268 5.273 1.361 29.225 -0.1128 0.2968 0.0811 -26684CL CL19269 1.958 13.926 18.725 -0.5072 -0.0998 -0.1635 -26685CL CL19270 10.496 14.497 8.122 -0.3974 0.4067 -0.1100 -26686CL CL19271 5.375 10.906 3.424 -0.2787 0.3234 0.2616 -26687CL CL19272 3.505 4.868 17.572 0.0622 -0.1505 -0.2237 -26688CL CL19273 13.283 9.960 0.268 -0.3880 0.2160 0.2346 -26689CL CL19274 7.934 3.550 20.634 0.1558 -0.1988 0.1182 -26690CL CL19275 12.713 14.869 6.719 0.1699 -0.1132 -0.1285 -26691CL CL19276 11.404 12.793 12.422 0.2084 -0.1245 0.0010 -26692CL CL19277 12.652 0.907 2.212 0.1895 -0.4119 -0.1069 -26693CL CL19278 13.620 1.145 12.859 -0.4047 -0.0770 0.1682 -26694CL CL19279 11.438 1.024 2.241 0.1706 -0.4524 -0.0103 -26695CL CL19280 2.625 10.403 2.873 -0.1380 -0.0812 -0.0127 -26696CL CL19281 13.226 4.366 24.879 -0.1774 -0.2480 0.2194 -26697CL CL19282 6.230 9.736 1.028 0.1488 0.0973 -0.2740 -26698CL CL19283 12.289 12.003 3.035 0.2026 -0.2949 0.1451 -26699CL CL19284 0.232 8.611 21.788 0.6779 0.1877 0.3265 -26700CL CL19285 13.098 14.612 23.222 0.4144 0.4338 0.0775 -26701CL CL19286 4.697 6.325 26.258 0.0535 -0.4984 -0.1145 -26702CL CL19287 3.292 12.385 8.094 -0.4186 0.0474 0.0141 -26703CL CL19288 9.163 11.976 23.128 -0.1365 0.2281 0.3935 -26704CL CL19289 0.488 14.656 8.812 -0.2616 0.0251 0.4583 -26705CL CL19290 9.568 0.796 13.889 -0.1929 0.0634 -0.0902 -26706CL CL19291 12.041 14.411 1.538 -0.1796 -0.6792 0.3453 -26707CL CL19292 8.903 9.194 1.771 0.1622 0.0363 0.0518 -26708CL CL19293 5.491 12.116 31.433 0.1095 -0.5137 -0.1374 -26709CL CL19294 1.558 15.350 12.438 -0.1796 -0.4399 -0.2422 -26710CL CL19295 2.783 7.813 12.292 -0.4848 -0.0984 -0.0953 -26711CL CL19296 5.205 15.596 26.409 -0.8455 0.2094 0.0667 -26712CL CL19297 12.109 5.041 19.988 -0.6232 0.1297 0.0733 -26713CL CL19298 15.401 5.075 20.858 -0.3626 0.3207 -0.0076 -26714CL CL19299 4.306 6.282 26.866 0.2190 0.0598 0.0537 -26715CL CL19300 7.051 13.163 28.226 0.0650 0.1610 0.3340 -26716CL CL19301 7.692 8.671 23.654 0.0290 0.0559 0.1300 -26717CL CL19302 5.597 14.829 2.958 -0.0520 -0.1951 0.1393 -26718CL CL19303 0.789 2.039 24.973 -0.5095 -0.2527 0.0732 -26719CL CL19304 14.182 13.255 29.241 0.0833 0.0584 0.1159 -26720CL CL19305 2.904 6.912 28.312 0.4362 0.2667 0.2317 -26721CL CL19306 12.413 4.902 1.077 -0.0334 0.1817 0.8032 -26722CL CL19307 6.717 7.639 29.844 0.0999 -0.0226 -0.1671 -26723CL CL19308 4.959 0.273 2.561 0.2649 0.2249 0.0941 -26724CL CL19309 2.315 9.675 6.175 0.2583 0.1775 0.2185 -26725CL CL19310 1.667 12.107 6.385 0.3008 -0.2792 -0.0754 -26726CL CL19311 1.889 11.171 12.296 0.2318 -0.6141 0.2629 -26727CL CL19312 1.920 10.027 12.585 0.7698 0.0519 -0.0246 -26728CL CL19313 6.604 6.292 22.080 0.3274 -0.0827 0.0131 -26729CL CL19314 12.736 14.840 3.027 -0.1747 0.1125 0.6305 -26730CL CL19315 15.318 4.754 10.566 -0.0051 0.2403 -0.0812 -26731CL CL19316 12.396 13.490 0.774 0.2194 0.4748 -0.4451 -26732CL CL19317 6.023 4.251 18.604 0.2378 -0.1558 0.0081 -26733CL CL19318 1.632 0.153 3.211 0.2773 0.4445 -0.1470 -26734CL CL19319 2.076 13.717 3.520 -0.3555 -0.1488 -0.3496 -26735CL CL19320 15.438 1.682 10.141 -0.2898 -0.0796 -0.0951 -26736CL CL19321 5.288 9.638 22.063 0.0263 0.0224 -0.1405 -26737CL CL19322 2.853 0.813 25.024 0.1383 0.2851 0.0710 -26738CL CL19323 1.833 13.287 20.034 -0.2202 -0.0085 -0.0701 -26739CL CL19324 10.113 15.047 21.178 -0.2291 -0.1612 0.2887 -26740CL CL19325 10.523 2.869 28.708 0.4378 -0.0425 -0.0629 -26741CL CL19326 10.594 1.171 30.911 -0.7161 0.0639 0.4422 -26742CL CL19327 3.018 7.149 9.174 0.0522 -0.0311 -0.2441 -26743CL CL19328 12.073 4.812 2.243 -0.2467 0.2344 -0.1415 -26744CL CL19329 9.853 13.344 0.281 0.3252 0.0150 -0.0918 -26745CL CL19330 9.488 1.420 26.254 -0.3123 -0.1573 -0.0577 -26746CL CL19331 13.676 10.286 8.116 -0.0000 0.0429 0.2816 -26747CL CL19332 14.610 14.085 2.177 -0.2104 -0.0027 0.3159 -26748CL CL19333 8.504 13.895 31.293 0.2686 0.3822 0.0323 -26749CL CL19334 1.590 8.430 29.424 0.2946 0.1464 0.2301 -26750CL CL19335 10.283 2.498 23.961 0.2696 0.2521 0.3209 -26751CL CL19336 5.551 9.540 8.883 0.3396 -0.1219 -0.2802 -26752CL CL19337 8.156 13.918 0.716 0.1613 -0.3421 0.4548 -26753CL CL19338 0.506 3.784 2.075 0.6062 -0.2685 -0.2096 -26754CL CL19339 7.138 14.588 29.172 -0.2262 0.2196 -0.5250 -26755CL CL19340 0.202 2.567 3.100 -0.1996 -0.2299 -0.0498 -26756CL CL19341 8.347 14.877 4.951 0.2918 0.0622 -0.1769 -26757CL CL19342 3.018 9.906 0.534 0.1270 0.0439 -0.1150 -26758CL CL19343 14.756 1.068 1.731 0.1138 0.6136 0.0258 -26759CL CL19344 9.205 9.227 26.986 -0.0052 0.1447 -0.1905 -26760CL CL19345 15.539 13.744 28.275 -0.1877 0.2149 -0.1175 -26761CL CL19346 1.543 14.090 24.997 0.1191 -0.0231 0.0314 -26762CL CL19347 12.193 15.356 13.632 -0.3643 -0.1001 0.0888 -26763CL CL19348 14.757 3.429 20.330 -0.0262 -0.2201 -0.0880 -26764CL CL19349 11.956 8.731 7.879 0.2650 -0.1542 0.4453 -26765CL CL19350 11.896 13.136 2.607 -0.0607 0.3795 -0.1646 -26766CL CL19351 3.548 10.391 30.465 -0.1167 -0.0349 -0.1489 -26767CL CL19352 8.726 2.445 26.715 0.2420 -0.4410 -0.3643 -26768CL CL19353 8.272 2.177 19.935 -0.1355 -0.2019 0.4101 -26769CL CL19354 7.251 12.669 2.549 -0.2270 0.2339 -0.2367 -26770CL CL19355 12.153 0.954 29.905 0.2890 -0.2535 0.1216 -26771CL CL19356 7.720 13.059 13.270 -0.4311 0.2096 -0.4751 -26772CL CL19357 2.627 13.780 19.843 0.4909 -0.0924 -0.0813 -26773CL CL19358 7.009 13.953 19.211 0.6884 0.1697 0.6235 -26774CL CL19359 10.346 4.242 4.445 -0.1283 0.3679 0.2367 -26775CL CL19360 3.617 9.168 8.671 0.5460 -0.1103 0.0020 -26776CL CL19361 6.203 7.296 25.995 0.0187 -0.2886 0.3005 -26777CL CL19362 11.293 13.016 26.121 0.1649 0.3126 0.0614 -26778CL CL19363 1.893 11.941 24.180 0.3043 -0.0569 0.3911 -26779CL CL19364 2.250 13.973 0.678 -0.0923 0.1949 -0.0732 -26780CL CL19365 13.974 8.193 13.271 -0.2294 0.3532 -0.3082 -26781CL CL19366 10.937 12.704 20.794 0.0042 0.1770 0.4122 -26782CL CL19367 13.950 11.363 19.245 -0.1869 -0.0357 0.1521 -26783CL CL19368 1.537 4.596 27.225 -0.4764 -0.2387 -0.5206 -26784CL CL19369 3.456 1.793 26.574 0.3111 0.0067 -0.1070 -26785CL CL19370 1.838 8.294 11.528 0.2084 -0.1384 -0.2701 -26786CL CL19371 14.167 6.126 24.468 0.3550 -0.1660 -0.1671 -26787CL CL19372 12.102 15.142 2.280 -0.3033 0.1290 -0.1871 -26788CL CL19373 7.177 11.617 6.573 0.3267 0.1847 -0.3566 -26789CL CL19374 2.866 5.163 4.629 0.1349 0.1230 0.0742 -26790CL CL19375 4.110 3.596 2.531 0.2746 -0.3640 0.0869 -26791CL CL19376 9.612 2.222 4.006 0.0763 -0.2212 -0.2566 -26792CL CL19377 10.019 2.308 13.345 0.1300 0.0132 -0.1453 -26793CL CL19378 2.101 0.897 2.478 0.1268 -0.3157 -0.1249 -26794CL CL19379 9.881 0.053 0.737 0.2208 -0.0312 0.4406 -26795CL CL19380 6.412 10.136 5.693 -0.2066 0.1034 -0.3782 -26796CL CL19381 13.618 15.552 26.078 0.1400 0.3457 0.1927 -26797CL CL19382 8.279 5.003 24.771 -0.1504 -0.2736 0.0722 -26798CL CL19383 11.678 0.801 6.857 0.2455 -0.3795 0.1066 -26799CL CL19384 4.780 6.865 21.545 0.0832 0.2627 -0.1482 -26800CL CL19385 1.130 13.333 11.986 -0.4519 -0.1114 0.3218 -26801CL CL19386 5.402 5.008 27.692 0.2132 0.4465 0.5294 -26802CL CL19387 9.178 12.092 8.182 0.2043 0.5093 -0.0271 -26803CL CL19388 5.269 10.449 9.268 -0.1647 -0.2125 0.0152 -26804CL CL19389 4.377 12.066 5.997 0.3128 -0.1372 -0.2784 -26805CL CL19390 9.156 11.777 12.905 0.0123 -0.0572 -0.0624 -26806CL CL19391 3.230 8.085 28.082 -0.1892 -0.3026 0.1978 -26807CL CL19392 0.595 11.161 19.000 0.0418 -0.0705 0.2923 -26808CL CL19393 2.399 11.105 32.013 0.0303 -0.0839 -0.4436 -26809CL CL19394 5.586 14.808 4.470 -0.2300 0.3848 -0.2684 -26810CL CL19395 2.595 1.064 22.928 -0.0240 -0.1074 0.1374 -26811CL CL19396 4.223 0.308 2.383 0.1655 0.7243 -0.1394 -26812CL CL19397 14.461 14.067 31.875 0.5109 0.0940 -0.4162 -26813CL CL19398 5.979 2.033 8.301 0.4690 0.3531 0.6434 -26814CL CL19399 2.696 1.404 8.521 -0.0102 -0.0646 0.0773 -26815CL CL19400 5.775 9.415 12.148 -0.1803 0.3126 0.0276 -26816CL CL19401 3.780 3.030 21.335 0.1025 0.2279 -0.2195 -26817CL CL19402 1.127 14.733 4.241 -0.2165 -0.1497 -0.0533 -26818CL CL19403 7.103 10.001 18.800 -0.0656 -0.0851 -0.0232 -26819CL CL19404 15.111 11.934 20.310 0.4574 -0.0354 0.4065 -26820CL CL19405 12.264 6.574 11.583 0.1810 0.0527 -0.1279 -26821CL CL19406 10.430 8.412 3.913 0.4037 0.1377 0.0481 -26822CL CL19407 11.932 11.998 19.627 0.1442 0.3005 0.3133 -26823CL CL19408 9.615 14.696 19.733 -0.1468 -0.1694 0.0546 -26824CL CL19409 7.069 1.273 26.317 -0.2337 0.1020 0.4150 -26825CL CL19410 14.796 5.611 1.634 0.1059 0.1417 -0.2561 -26826CL CL19411 15.622 15.695 3.442 0.2755 0.2417 -0.4395 -26827CL CL19412 6.762 2.777 31.995 -0.0099 -0.3444 0.5363 -26828CL CL19413 7.337 8.353 4.171 -0.0040 -0.0712 -0.0504 -26829CL CL19414 8.742 4.902 5.287 -0.1313 -0.2358 -0.2657 -26830CL CL19415 14.394 13.736 10.467 -0.0939 -0.2798 0.2941 -26831CL CL19416 1.734 13.631 4.395 -0.5335 0.0213 -0.5510 -26832CL CL19417 1.644 14.242 10.265 -0.0119 -0.2849 0.0355 -26833CL CL19418 12.178 1.749 29.481 -0.5453 0.0764 0.3797 -26834CL CL19419 5.152 6.105 20.858 -0.1831 0.0207 0.3257 -26835CL CL19420 1.271 5.276 26.826 0.1678 0.3925 0.1368 -26836CL CL19421 6.767 4.851 26.715 -0.3166 -0.0341 -0.0019 -26837CL CL19422 7.913 1.174 20.163 -0.5431 -0.0383 -0.0117 -26838CL CL19423 4.732 8.803 28.038 0.1956 -0.2768 0.2400 -26839CL CL19424 13.441 2.838 25.965 0.2443 0.1722 0.0166 -26840CL CL19425 11.116 10.122 19.639 0.2000 0.2743 0.1943 -26841CL CL19426 0.824 6.416 1.015 -0.1265 -0.1939 -0.0452 -26842CL CL19427 11.776 14.005 18.771 0.0162 -0.1321 0.1516 -26843CL CL19428 7.271 11.722 23.838 -0.6849 -0.7349 -0.0513 -26844CL CL19429 10.188 4.108 0.409 -0.1175 0.1286 0.2702 -26845CL CL19430 13.904 7.498 7.653 -0.0784 0.1079 0.1701 -26846CL CL19431 5.687 14.412 30.199 0.5663 0.2202 -0.4957 -26847CL CL19432 5.683 9.025 22.008 0.0142 0.0516 -0.2673 -26848CL CL19433 15.687 10.305 8.074 -0.1735 0.0286 -0.1770 -26849CL CL19434 9.928 6.206 21.791 0.0737 -0.1024 -0.0683 -26850CL CL19435 3.083 14.296 22.854 -0.0107 0.6582 -0.2337 -26851CL CL19436 9.608 13.121 8.022 -0.0356 0.1468 0.4453 -26852CL CL19437 5.303 0.249 29.248 -0.2870 0.0437 0.4060 -26853CL CL19438 7.699 12.528 10.971 -0.6318 0.0341 -0.2126 -26854CL CL19439 6.724 13.484 28.469 -0.1220 0.4308 0.2829 -26855CL CL19440 14.099 15.523 28.702 0.0858 0.1227 -0.2023 -26856CL CL19441 12.698 8.215 30.940 -0.3235 -0.2172 0.0341 -26857CL CL19442 12.189 5.510 31.134 0.1296 0.1582 0.2406 -26858CL CL19443 13.398 5.988 11.383 0.1544 -0.1937 -0.3133 -26859CL CL19444 5.974 6.837 29.875 0.1057 -0.3325 -0.4052 -26860CL CL19445 5.893 7.474 20.329 0.3162 -0.1065 -0.4303 -26861CL CL19446 15.476 9.046 0.869 0.4773 0.1850 0.1785 -26862CL CL19447 15.152 14.285 1.567 0.2804 0.2937 0.0361 -26863CL CL19448 9.043 0.968 11.290 0.4946 -0.0185 0.2193 -26864CL CL19449 15.110 1.966 29.175 0.3876 -0.4416 0.0958 -26865CL CL19450 3.073 14.900 23.955 -0.0820 0.4261 -0.0152 -26866CL CL19451 7.655 12.570 29.803 0.0909 0.7212 0.0159 -26867CL CL19452 1.283 12.546 7.783 0.1872 -0.3227 -0.0258 -26868CL CL19453 6.812 3.453 7.421 0.0348 -0.7594 -0.2835 -26869CL CL19454 15.326 11.608 0.901 -0.1040 -0.2786 0.1897 -26870CL CL19455 10.554 1.096 3.622 0.4141 -0.4296 0.1583 -26871CL CL19456 5.473 7.837 31.233 -0.0076 -0.3618 -0.1007 -26872CL CL19457 0.723 13.697 30.349 0.2374 0.1416 0.3087 -26873CL CL19458 5.007 2.589 18.159 -0.3521 -0.1465 0.0258 -26874CL CL19459 0.154 6.270 20.809 -0.4208 -0.2057 -0.2437 -26875CL CL19460 15.043 4.157 0.781 0.1170 -0.0360 -0.0341 -26876CL CL19461 4.871 3.309 10.750 -0.0220 0.6434 0.3283 -26877CL CL19462 15.467 15.136 13.181 -0.1191 0.1690 0.3163 -26878CL CL19463 10.251 2.910 8.378 0.3684 -0.2808 -0.4341 -26879CL CL19464 9.879 15.215 26.568 -0.4609 0.1969 -0.0778 -26880CL CL19465 12.018 13.429 9.699 0.0167 -0.1883 0.2553 -26881CL CL19466 2.236 1.632 7.575 -0.2104 0.3046 -0.0723 -26882CL CL19467 4.765 7.860 27.049 -0.3346 -0.1922 -0.4293 -26883CL CL19468 10.192 4.225 7.042 0.4468 -0.0034 -0.2212 -26884CL CL19469 6.755 5.471 10.026 -0.2317 0.4174 -0.1586 -26885CL CL19470 14.830 14.920 11.929 -0.1307 0.3363 -0.1608 -26886CL CL19471 8.298 5.791 8.105 0.3273 0.0342 -0.1043 -26887CL CL19472 11.020 12.799 2.171 0.4419 -0.1414 0.0121 -26888CL CL19473 6.510 0.669 29.805 -0.2150 -0.2107 0.4141 -26889CL CL19474 5.259 12.268 0.937 0.1656 -0.2628 -0.1612 -26890CL CL19475 15.383 0.694 10.891 -0.0430 -0.1812 -0.0914 -26891CL CL19476 6.988 0.142 7.630 -0.2575 -0.2073 0.4425 -26892CL CL19477 2.281 7.949 28.950 -0.0376 -0.7291 0.1497 -26893CL CL19478 2.008 8.692 9.960 -0.2108 0.2374 -0.0426 -26894CL CL19479 7.406 3.742 1.975 0.1572 0.3516 -0.4458 -26895CL CL19480 13.649 12.711 8.579 0.0274 0.1098 0.1553 -26896CL CL19481 15.065 8.854 28.448 -0.0292 0.2894 -0.4720 -26897CL CL19482 12.219 15.444 31.557 0.1321 -0.1138 0.0474 -26898CL CL19483 3.025 7.473 19.650 0.0943 -0.1363 -0.0021 -26899CL CL19484 6.428 14.103 19.846 0.1106 0.3091 -0.1673 -26900CL CL19485 0.582 5.308 12.865 -0.9472 0.5028 0.0949 -26901CL CL19486 11.367 5.595 7.360 0.3021 -0.1609 0.2432 -26902CL CL19487 13.521 13.719 5.780 0.0198 -0.3873 -0.2102 -26903CL CL19488 1.570 10.234 30.605 0.5695 -0.6709 -0.1431 -26904CL CL19489 7.099 11.035 1.347 0.2499 0.3036 0.1443 -26905CL CL19490 14.641 1.560 20.406 -0.3770 -0.0949 -0.3534 -26906CL CL19491 4.978 5.374 11.262 0.0496 0.1458 0.0529 -26907CL CL19492 15.253 3.066 29.606 0.0348 -0.3896 -0.4258 -26908CL CL19493 9.737 9.097 28.109 0.0425 -0.1668 -0.3342 -26909CL CL19494 10.536 2.559 31.115 0.3669 -0.0844 -0.3202 -26910CL CL19495 8.565 13.178 22.795 -0.5683 0.2500 0.1748 -26911CL CL19496 6.651 7.856 20.605 0.1438 0.0875 -0.1122 -26912CL CL19497 10.275 3.589 10.812 0.2295 0.2145 0.4012 -26913CL CL19498 14.863 0.012 25.470 -0.4103 0.1761 0.2181 -26914CL CL19499 15.473 3.310 2.514 0.2921 -0.0960 -0.0613 -26915CL CL19500 1.995 6.101 31.822 0.2641 0.0499 -0.1283 -26916CL CL19501 14.174 13.637 22.817 -0.0925 0.0108 0.2632 -26917CL CL19502 4.693 10.248 23.081 0.2173 -0.0157 0.0229 -26918CL CL19503 2.845 11.604 21.932 0.1973 0.3750 -0.1341 -26919CL CL19504 6.234 15.292 8.219 -0.2414 0.3400 0.4041 -26920CL CL19505 14.985 14.006 28.941 0.2626 0.5984 0.0519 -26921CL CL19506 10.942 7.679 20.878 0.0366 0.1755 0.3846 -26922CL CL19507 6.640 0.742 31.350 0.0531 -0.1453 0.1264 -26923CL CL19508 5.044 7.384 7.796 0.3937 0.0331 0.1117 -26924CL CL19509 1.475 9.837 3.404 0.3006 -0.0099 -0.0433 -26925CL CL19510 9.016 6.488 18.847 -0.2179 0.2313 0.2314 -26926CL CL19511 11.840 13.831 5.096 0.2855 0.1195 -0.3153 -26927CL CL19512 6.319 15.475 12.496 0.1603 -0.1161 0.5405 -26928CL CL19513 12.569 0.586 8.270 -0.0350 -0.0601 0.0657 -26929CL CL19514 5.459 2.977 22.973 0.1495 -0.0320 0.2601 -26930CL CL19515 8.799 4.264 23.071 0.0878 0.0868 -0.3069 -26931CL CL19516 11.524 11.498 9.362 -0.4414 -0.1487 0.1730 -26932CL CL19517 10.804 11.079 30.073 -0.1765 0.0693 0.1729 -26933CL CL19518 10.004 15.282 4.396 0.0743 0.4232 -0.1730 -26934CL CL19519 8.233 0.802 22.033 0.1487 0.2349 -0.0627 -26935CL CL19520 0.416 2.121 30.274 0.1832 0.2712 0.1252 -26936CL CL19521 14.397 0.273 1.948 -0.3930 0.1933 0.1830 -26937CL CL19522 15.362 4.061 5.301 0.0560 0.5582 0.4359 -26938CL CL19523 15.382 12.507 13.086 0.2490 0.4953 0.2601 -26939CL CL19524 2.606 1.012 31.806 0.0998 -0.3539 -0.2325 -26940CL CL19525 14.397 10.768 6.942 0.0691 -0.0592 -0.3444 -26941CL CL19526 1.103 9.044 18.224 0.3760 0.5067 -0.3813 -26942CL CL19527 1.455 7.347 6.530 0.0872 0.5603 -0.0406 -26943CL CL19528 3.119 0.390 22.523 -0.0231 -0.0157 0.4455 -26944CL CL19529 0.661 10.905 3.095 -0.0390 0.2685 0.3782 -26945CL CL19530 3.985 5.874 22.455 0.0435 0.3702 -0.4578 -26946CL CL19531 13.387 4.151 1.645 -0.2824 0.4242 0.0533 -26947CL CL19532 14.532 9.263 4.132 0.0823 0.1350 0.4120 -26948CL CL19533 9.669 11.586 12.243 0.3006 -0.1987 0.0706 -26949CL CL19534 11.084 7.175 21.853 -0.1274 -0.1615 0.2014 -26950CL CL19535 5.829 12.413 22.601 0.3301 -0.0144 0.1077 -26951CL CL19536 9.107 1.066 22.398 0.2141 0.0651 0.3109 -26952CL CL19537 0.066 7.274 3.125 0.3889 0.5957 -0.3565 -26953CL CL19538 15.529 5.240 18.425 -0.6324 0.2206 0.0492 -26954CL CL19539 2.751 4.099 30.685 -0.1996 -0.1327 0.4314 -26955CL CL19540 7.553 14.475 3.314 0.1954 0.0378 -0.1477 -26956CL CL19541 8.436 13.196 31.158 0.5326 -0.0688 -0.1562 -26957CL CL19542 13.474 4.746 27.329 -0.1316 0.2192 -0.0559 -26958CL CL19543 4.413 6.256 24.657 -0.4157 -0.2894 -0.0580 -26959CL CL19544 11.527 13.903 13.479 -0.1246 0.1911 0.0326 -26960CL CL19545 7.510 0.048 21.297 -0.0733 -0.2636 -0.3749 -26961CL CL19546 4.767 14.034 9.055 -0.1521 0.0726 0.0141 -26962CL CL19547 5.940 1.056 26.201 -0.2156 -0.1833 0.1133 -26963CL CL19548 9.080 9.147 13.280 -0.0604 0.0533 0.5006 -26964CL CL19549 2.625 5.732 4.064 0.1571 -0.2810 0.2316 -26965CL CL19550 4.584 13.780 2.374 -0.2793 -0.0157 -0.0245 -26966CL CL19551 14.319 4.432 22.442 -0.1609 -0.2193 0.3526 -26967CL CL19552 10.459 8.295 20.782 0.1491 0.2636 -0.5313 -26968CL CL19553 12.591 3.071 22.105 0.2955 0.0945 0.2980 -26969CL CL19554 13.923 15.449 3.231 -0.0728 -0.1633 0.2990 -26970CL CL19555 10.018 0.202 21.593 0.1786 -0.1283 0.0711 -26971CL CL19556 8.488 12.095 1.863 0.2138 0.1210 -0.0019 -26972CL CL19557 9.713 4.785 30.926 -0.0401 0.3875 0.2914 -26973CL CL19558 8.594 0.590 20.943 -0.2510 0.0634 0.0077 -26974CL CL19559 6.803 10.472 22.294 -0.2208 0.5766 0.1632 -26975CL CL19560 1.659 8.545 6.904 -0.3167 -0.0375 -0.0965 -26976CL CL19561 11.335 12.241 28.064 -0.0159 -0.0240 -0.1350 -26977CL CL19562 4.930 6.848 3.284 0.1053 -0.2194 -0.1036 -26978CL CL19563 12.552 8.356 24.548 -0.4019 -0.0846 -0.2410 -26979CL CL19564 3.459 4.294 21.282 -0.1894 0.0663 -0.0197 -26980CL CL19565 7.365 13.321 0.847 0.6743 0.2392 0.2179 -26981CL CL19566 8.526 3.902 27.139 0.0609 0.5022 0.1407 -26982CL CL19567 8.498 7.032 19.770 0.0602 0.2344 -0.3623 -26983CL CL19568 13.003 5.187 23.089 0.1776 -0.2819 -0.1323 -26984CL CL19569 15.105 15.677 6.923 -0.1511 -0.0200 0.1497 -26985CL CL19570 14.950 14.535 29.958 -0.1775 -0.2730 -0.1627 -26986CL CL19571 13.006 4.119 8.764 -0.0114 0.0816 0.0736 -26987CL CL19572 0.587 12.741 30.048 0.1917 -0.0891 0.0505 -26988CL CL19573 14.882 5.923 10.526 -0.1473 0.0196 -0.3695 -26989CL CL19574 5.303 12.511 9.825 -0.1830 -0.1428 0.5795 -26990CL CL19575 13.139 4.195 24.035 0.2397 -0.2822 0.2184 -26991CL CL19576 5.707 10.442 22.365 -0.2180 -0.1634 -0.0909 -26992CL CL19577 10.007 4.995 31.895 0.0564 -0.3481 -0.4341 -26993CL CL19578 2.123 10.923 19.556 0.1865 -0.0831 -0.0276 -26994CL CL19579 3.298 0.266 27.163 0.2981 0.2730 0.1123 -26995CL CL19580 13.582 3.852 9.474 -0.1506 0.3430 0.3309 -26996CL CL19581 1.647 1.839 6.710 -0.1679 0.3744 0.1713 -26997CL CL19582 1.196 5.061 5.262 0.3257 -0.2247 -0.3816 -26998CL CL19583 7.888 14.784 28.827 0.1775 0.1302 -0.0936 -26999CL CL19584 2.037 12.103 26.595 0.2342 0.0746 0.3509 -27000CL CL19585 12.282 3.830 19.680 -0.1912 0.0777 0.0368 -27001CL CL19586 8.667 10.488 10.692 -0.2357 0.0109 -0.1476 -27002CL CL19587 13.265 2.967 29.667 -0.0909 0.0179 0.1961 -27003CL CL19588 3.423 6.487 10.803 0.3404 0.1648 -0.3347 -27004CL CL19589 1.150 0.541 28.401 -0.1660 0.1820 0.1392 -27005CL CL19590 7.740 5.332 6.026 0.0146 0.2890 0.1435 -27006CL CL19591 7.654 13.246 26.332 -0.4982 -0.1199 0.1651 -27007CL CL19592 14.136 4.446 28.002 -0.2196 0.4634 0.2972 -27008CL CL19593 11.064 3.568 30.833 -0.3448 0.5114 0.2880 -27009CL CL19594 9.612 0.371 19.418 -0.0046 0.2799 0.2751 -27010CL CL19595 9.859 11.202 9.263 -0.3480 0.1225 0.3280 -27011CL CL19596 8.209 3.928 21.795 0.0793 0.4241 -0.0204 -27012CL CL19597 7.177 4.070 28.514 0.1621 -0.2690 -0.3552 -27013CL CL19598 15.359 15.535 32.001 -0.3894 0.1323 0.9668 -27014CL CL19599 8.898 3.589 20.374 -0.1829 0.0382 -0.0067 -27015CL CL19600 5.962 15.444 31.341 0.0002 -0.0867 0.0086 -27016CL CL19601 5.094 13.030 18.627 0.4908 -0.2819 -0.0725 -27017CL CL19602 2.368 13.955 30.987 0.5190 -0.0548 0.1893 -27018CL CL19603 10.922 2.709 2.441 0.1811 -0.2431 0.2815 -27019CL CL19604 12.479 6.242 10.817 -0.0704 -0.0250 0.2617 -27020CL CL19605 1.872 9.107 25.081 0.0405 -0.3230 0.5410 -27021CL CL19606 4.612 11.882 2.268 -0.1766 0.1827 0.3707 -27022CL CL19607 14.963 5.643 19.120 -0.0349 0.4490 -0.1440 -27023CL CL19608 6.922 2.474 20.542 0.1103 -0.3995 -0.0857 -27024CL CL19609 5.362 1.125 21.390 0.0739 -0.4246 -0.6323 -27025CL CL19610 0.560 9.242 32.033 -0.2844 -0.1339 0.4111 -27026CL CL19611 9.676 5.631 25.132 0.7355 0.1884 0.1886 -27027CL CL19612 8.041 7.403 23.608 0.3180 0.0622 0.1625 -27028CL CL19613 1.315 12.761 27.975 0.0194 -0.1338 -0.2282 -27029CL CL19614 13.942 1.924 26.506 -0.3033 0.0291 -0.1524 -27030CL CL19615 7.231 15.523 31.647 -0.1602 0.1650 0.4304 -27031CL CL19616 14.626 7.307 26.103 0.0254 0.4989 0.0889 -27032CL CL19617 5.277 4.938 29.183 -0.2824 -0.1989 0.3754 -27033CL CL19618 3.646 11.229 8.684 -0.2612 0.2396 0.1793 -27034CL CL19619 10.505 7.805 9.778 -0.2203 0.3741 0.5512 -27035CL CL19620 6.227 4.656 22.226 0.3272 -0.3158 -0.1655 -27036CL CL19621 7.540 2.291 18.752 -0.5883 -0.0892 0.0611 -27037CL CL19622 0.007 11.466 6.872 0.0441 0.1598 0.1992 -27038CL CL19623 2.637 13.842 2.467 0.3475 -0.1752 -0.4035 -27039CL CL19624 4.488 8.181 18.257 -0.2328 0.3009 0.0580 -27040CL CL19625 6.157 0.033 26.170 0.4077 0.0562 0.2451 -27041CL CL19626 1.083 13.746 8.898 -0.0764 -0.0399 0.1216 -27042CL CL19627 0.170 4.939 7.963 0.0210 -0.5401 0.2616 -27043CL CL19628 10.596 9.525 12.518 0.0221 0.0904 -0.1548 -27044CL CL19629 4.979 10.886 7.214 0.4674 0.3230 -0.5090 -27045CL CL19630 6.222 0.327 31.970 -0.0099 -0.0928 -0.4304 -27046CL CL19631 4.307 6.824 3.931 -0.0298 0.0107 -0.0831 -27047CL CL19632 10.627 13.147 2.965 0.3231 -0.0429 -0.2266 -27048CL CL19633 13.865 6.392 12.502 -0.0814 -0.1225 0.3534 -27049CL CL19634 2.706 0.620 26.308 -0.3575 0.3471 0.3686 -27050CL CL19635 12.578 9.469 26.779 0.5012 -0.6926 -0.0097 -27051CL CL19636 14.723 10.237 12.525 -0.2228 -0.0821 -0.0457 -27052CL CL19637 14.681 9.627 20.515 -0.0054 -0.2650 0.2618 -27053CL CL19638 13.266 1.761 26.806 0.3072 -0.1745 -0.3271 -27054CL CL19639 13.481 1.611 26.039 0.0550 0.0286 -0.2367 -27055CL CL19640 10.588 2.408 19.784 -0.1499 0.2082 0.0578 -27056CL CL19641 9.744 4.546 20.282 0.2956 0.1681 0.3468 -27057CL CL19642 0.869 14.763 24.316 -0.4890 0.1245 0.3032 -27058CL CL19643 9.790 13.797 21.827 -0.2082 0.3618 0.1283 -27059CL CL19644 10.973 2.309 8.587 0.2315 -0.2762 0.3754 -27060CL CL19645 14.409 5.289 7.730 -0.1754 -0.2873 -0.4554 -27061CL CL19646 7.976 3.597 22.573 -0.4316 -0.0288 0.1006 -27062CL CL19647 15.266 12.063 24.648 0.2039 0.0587 0.0354 -27063CL CL19648 15.380 14.462 2.705 -0.0148 0.0794 -0.0422 -27064CL CL19649 14.455 9.356 22.343 0.4170 -0.0472 -0.5819 -27065CL CL19650 10.780 3.561 0.775 0.3963 -0.0543 0.4661 -27066CL CL19651 4.944 11.487 3.707 0.0191 0.1253 0.2350 -27067CL CL19652 15.453 7.866 23.698 -0.3455 -0.2517 -0.1858 -27068CL CL19653 6.798 5.557 24.530 0.1808 -0.1122 -0.3959 -27069CL CL19654 13.671 7.145 11.472 -0.3861 -0.5033 0.2844 -27070CL CL19655 14.126 15.702 30.763 0.3279 0.1243 -0.4700 -27071CL CL19656 4.478 8.838 8.081 -0.2631 0.1985 0.0227 -27072CL CL19657 2.627 1.835 29.639 -0.1865 0.1392 -0.2427 -27073CL CL19658 8.688 3.754 26.398 -0.1530 -0.9119 0.1644 -27074CL CL19659 12.276 11.228 22.278 0.2125 0.1982 0.5541 -27075CL CL19660 9.720 11.481 28.674 -0.1849 0.1099 -0.0222 -27076CL CL19661 13.712 12.999 7.393 -0.0937 0.1253 0.3127 -27077CL CL19662 0.833 3.818 28.500 -0.1099 0.1121 0.3191 -27078CL CL19663 10.819 11.895 4.178 0.4663 -0.0500 0.1058 -27079CL CL19664 10.425 7.264 6.390 0.0957 -0.4293 0.1398 -27080CL CL19665 14.781 3.166 4.198 -0.3392 -0.1104 0.2251 -27081CL CL19666 3.612 1.267 30.225 -0.0974 -0.2446 0.1132 -27082CL CL19667 7.220 7.637 29.214 -0.0567 -0.3321 0.0109 -27083CL CL19668 1.108 13.285 19.887 0.1483 -0.0748 0.4207 -27084CL CL19669 0.236 10.708 21.917 -0.2321 -0.3728 0.3095 -27085CL CL19670 11.680 4.528 0.353 -0.3268 -0.3213 -0.0235 -27086CL CL19671 8.424 12.672 32.009 -0.1417 0.7148 -0.5417 -27087CL CL19672 8.523 0.682 6.232 0.1371 0.1671 -0.2707 -27088CL CL19673 2.213 14.145 4.608 0.1176 -0.4365 -0.3634 -27089CL CL19674 6.170 11.005 29.488 -0.5014 -0.2832 -0.2949 -27090CL CL19675 4.091 6.568 29.190 0.1436 0.2818 -0.2442 -27091CL CL19676 0.536 7.012 0.918 0.0203 0.2140 -0.0277 -27092CL CL19677 3.868 4.159 26.940 0.0141 0.0168 -0.1524 -27093CL CL19678 1.582 11.060 11.590 -0.2607 -0.0766 -0.2076 -27094CL CL19679 5.826 8.854 3.383 -0.0354 0.1177 -0.0776 -27095CL CL19680 10.761 10.876 27.192 0.2837 0.3716 -0.1696 -27096CL CL19681 6.296 6.710 12.417 -0.1857 -0.0809 0.3268 -27097CL CL19682 6.670 6.077 12.632 0.3261 -0.1830 0.1907 -27098CL CL19683 10.998 0.969 12.396 0.4719 0.0336 -0.2570 -27099CL CL19684 6.932 3.796 19.128 -0.1296 0.5043 -0.3444 -27100CL CL19685 0.795 0.476 24.181 -0.2010 0.1590 0.1015 -27101CL CL19686 14.394 6.405 28.943 -0.5343 0.0103 -0.1397 -27102CL CL19687 3.145 4.749 29.161 -0.4516 -0.1276 0.1421 -27103CL CL19688 4.954 4.135 21.825 -0.0010 0.1280 0.5012 -27104CL CL19689 3.858 11.635 7.475 -0.0244 -0.1620 -0.7691 -27105CL CL19690 14.387 0.566 32.026 -0.0220 0.2618 0.1168 -27106CL CL19691 15.159 14.142 19.466 -0.1415 0.1636 -0.1081 -27107CL CL19692 13.734 1.441 27.350 -0.1941 0.3640 -0.0118 -27108CL CL19693 13.348 4.081 5.289 0.1851 0.0625 0.5015 -27109CL CL19694 1.832 4.824 2.054 -0.2777 -0.4568 0.1266 -27110CL CL19695 15.616 11.365 7.744 0.0931 0.1483 0.1103 -27111CL CL19696 13.595 7.043 13.256 0.2593 0.1521 -0.1581 -27112CL CL19697 14.806 2.028 30.523 -0.0782 -0.2000 -0.3185 -27113CL CL19698 7.153 4.203 19.277 0.4776 0.1969 -0.0218 -27114CL CL19699 0.226 6.909 22.926 0.1834 0.2240 -0.0826 -27115CL CL19700 6.006 11.291 3.242 0.3644 0.0845 -0.2382 -27116CL CL19701 4.734 8.181 29.512 0.0797 0.0502 0.1181 -27117CL CL19702 2.666 13.102 24.467 -0.0886 0.4665 0.2695 -27118CL CL19703 8.500 3.772 21.472 -0.0706 0.1977 -0.0715 -27119CL CL19704 5.255 4.724 5.799 -0.2119 -0.3894 -0.3359 -27120CL CL19705 12.706 12.066 12.621 0.1266 0.3687 0.0758 -27121CL CL19706 14.864 11.742 10.875 -0.1197 -0.2278 -0.1258 -27122CL CL19707 14.426 11.127 13.099 0.1863 0.3375 0.3138 -27123CL CL19708 12.154 14.751 31.633 -0.0783 0.3261 0.7112 -27124CL CL19709 14.313 12.467 23.575 0.0348 0.5572 0.0563 -27125CL CL19710 4.480 14.042 11.516 -0.1792 0.0805 -0.1557 -27126CL CL19711 5.322 13.570 9.782 0.1010 0.2821 -0.0203 -27127CL CL19712 3.621 6.895 24.968 0.3304 0.3453 0.2737 -27128CL CL19713 14.538 2.672 10.289 -0.4056 -0.2531 0.3928 -27129NA NA19714 3.053 2.675 21.527 -0.3946 -0.0295 -0.0997 -27130NA NA19715 2.445 9.429 12.731 0.0715 -0.1816 0.4296 -27131NA NA19716 3.236 3.726 16.865 0.1587 0.6983 -0.0904 -27132NA NA19717 4.029 2.617 24.027 0.2673 -0.2710 -0.3482 -27133NA NA19718 1.610 1.890 18.419 0.5047 0.1424 0.5220 -27134NA NA19719 0.783 8.365 11.304 0.2873 0.0711 0.4155 -27135NA NA19720 8.204 3.977 27.632 -0.1925 0.0112 -0.2886 -27136NA NA19721 3.710 6.444 29.599 0.7704 0.3615 0.5276 -27137NA NA19722 9.389 2.931 19.115 -0.6753 0.8612 0.3135 -27138NA NA19723 12.996 3.641 9.409 -0.4283 0.2272 0.0016 -27139NA NA19724 1.245 8.942 17.505 -0.1922 0.0323 0.3133 -27140NA NA19725 3.409 0.801 19.881 -0.1529 0.4842 -0.2480 -27141NA NA19726 6.010 1.217 11.510 0.2312 -0.2507 0.1041 -27142NA NA19727 7.366 11.658 21.893 -0.1843 -0.0992 0.3063 -27143NA NA19728 7.070 7.214 9.450 -0.5223 -0.1765 0.0710 -27144NA NA19729 3.199 9.785 0.017 -0.3852 0.0477 0.1128 -27145NA NA19730 12.450 15.520 1.307 -0.0428 -0.0124 0.1272 -27146NA NA19731 12.653 1.433 1.997 0.1545 0.1837 0.3406 -27147NA NA19732 8.995 4.320 19.751 -0.2330 -0.1078 -0.3060 -27148NA NA19733 4.639 9.284 13.691 0.6671 -0.2966 -0.6146 -27149NA NA19734 5.425 8.423 11.335 -0.3827 -0.3683 -0.1857 -27150NA NA19735 14.705 6.559 18.881 -0.2568 0.2957 -0.1986 -27151NA NA19736 9.413 8.109 22.173 0.2296 -0.3594 -0.2460 -27152NA NA19737 12.448 12.158 23.831 -0.0320 0.1430 0.3364 -27153NA NA19738 11.872 14.412 10.092 0.2971 0.6611 -0.4710 -27154NA NA19739 2.676 8.999 11.868 -0.1778 -0.4941 0.7013 -27155NA NA19740 6.781 3.249 12.620 -0.1606 -0.4182 0.4068 -27156NA NA19741 14.269 15.525 1.846 0.1385 -0.3494 -0.3295 -27157NA NA19742 7.510 15.077 2.768 0.0193 0.0616 -0.7772 -27158NA NA19743 13.028 13.335 31.533 -0.2569 0.2672 -0.3904 -27159NA NA19744 15.123 13.242 14.242 -0.3144 -0.0663 0.8119 -27160NA NA19745 12.368 1.982 5.239 0.1223 -0.3028 -0.5694 -27161NA NA19746 12.078 6.845 22.358 0.1534 -0.4681 0.3993 -27162NA NA19747 4.205 11.755 1.758 -0.1817 -0.2977 0.4865 -27163NA NA19748 0.057 7.466 23.601 -0.2283 0.3591 -0.0525 -27164NA NA19749 14.968 9.078 22.945 -0.1646 0.4306 0.1012 -27165NA NA19750 15.226 5.222 21.004 -0.3249 -0.4280 -0.1263 -27166NA NA19751 2.202 8.616 17.185 -0.2273 -0.6626 0.2146 -27167NA NA19752 13.818 6.974 21.523 -0.0112 0.1650 0.4814 -27168NA NA19753 5.110 14.060 20.588 -0.1222 -0.3676 0.1000 -27169NA NA19754 15.373 0.647 18.735 0.6015 -0.1171 -0.3532 -27170NA NA19755 8.279 0.530 21.294 0.3759 0.1432 0.4835 -27171NA NA19756 10.479 14.522 31.585 -0.1053 0.0642 -0.2708 -27172NA NA19757 12.087 12.056 20.254 0.0527 0.3084 0.1669 -27173NA NA19758 0.611 0.994 20.224 -0.0046 0.0220 -0.2464 -27174NA NA19759 7.443 4.780 8.268 0.0467 -0.0611 -0.1297 -27175NA NA19760 3.036 7.879 11.827 0.0322 -0.0483 -0.0938 -27176NA NA19761 2.106 2.297 17.617 0.2756 0.1131 0.0138 -27177NA NA19762 11.789 8.057 0.535 -0.2977 -0.1003 -0.1565 -27178NA NA19763 10.661 15.273 18.901 -0.1578 -0.1587 0.1946 -27179NA NA19764 6.794 4.137 17.612 -0.1914 -0.1828 -0.0623 -27180NA NA19765 0.893 13.458 13.451 -0.2755 0.6868 -0.4331 -27181NA NA19766 10.710 5.995 7.967 -0.2911 0.3123 0.1223 -27182NA NA19767 10.412 7.050 3.671 -0.2072 0.0572 -0.4826 -27183NA NA19768 7.528 15.524 10.170 0.1025 -0.3817 -0.2603 -27184NA NA19769 6.910 9.804 1.616 -0.2388 -0.0349 0.0273 -27185NA NA19770 10.575 11.287 25.328 -0.1049 -0.0495 -0.2100 -27186NA NA19771 14.272 6.030 31.626 0.0580 -0.4842 0.4335 -27187NA NA19772 12.044 13.827 0.915 -0.0374 -0.6191 -0.6578 -27188NA NA19773 7.890 13.547 0.868 0.5077 -0.1953 -0.2615 -27189NA NA19774 10.583 11.060 18.662 0.1069 0.3051 0.2977 -27190NA NA19775 13.820 7.156 9.572 0.0139 0.3545 0.1284 -27191NA NA19776 13.705 2.501 4.963 -0.3055 0.6178 -0.1423 -27192NA NA19777 6.538 6.790 22.213 0.2370 -0.6873 0.0411 -27193NA NA19778 13.403 11.311 18.915 0.0320 0.1204 -0.2635 -27194NA NA19779 11.703 1.801 26.422 0.0784 0.4495 0.2803 -27195NA NA19780 1.881 9.195 6.111 0.0579 -0.1447 -0.3161 -27196NA NA19781 7.552 15.172 31.438 -0.0875 -0.0459 -0.2438 -27197NA NA19782 7.647 5.623 30.734 0.1699 -0.5812 -0.1751 -27198NA NA19783 0.204 14.722 22.019 -0.0910 -0.2623 0.1671 -27199NA NA19784 4.813 7.790 18.074 -0.3155 -0.2186 -0.0220 -27200NA NA19785 0.618 13.192 18.103 0.3613 0.1726 0.0711 -27201NA NA19786 11.742 12.023 14.539 0.1564 0.1905 -0.0853 -27202NA NA19787 11.322 13.337 2.319 0.7063 -0.3126 -0.1423 -27203NA NA19788 2.736 0.350 25.164 0.0616 0.1618 -0.2586 -27204NA NA19789 11.055 9.655 13.953 0.1076 0.3148 -0.2509 -27205NA NA19790 14.719 6.179 5.727 -0.1266 0.0071 -0.1089 -27206NA NA19791 13.313 10.041 14.123 0.3489 0.0203 0.2615 -27207NA NA19792 3.789 15.071 18.406 -0.1229 -0.5036 -0.1514 -27208NA NA19793 13.824 4.300 1.315 -0.2319 0.1010 0.0063 -27209NA NA19794 4.886 14.296 18.329 -0.1898 0.0623 -0.5773 -27210NA NA19795 15.241 5.094 2.600 -0.2386 0.4741 0.4725 -27211NA NA19796 13.641 1.961 31.759 0.1429 -0.0336 0.4482 -27212NA NA19797 9.673 7.525 14.512 -0.1949 -0.4760 -0.1634 -27213NA NA19798 2.352 11.626 1.082 -0.3551 -0.5719 0.0149 -27214NA NA19799 6.344 9.472 4.180 -0.1405 0.1406 -0.0939 -27215NA NA19800 14.934 10.029 13.475 -0.1300 -0.1810 -0.2796 -27216NA NA19801 5.482 0.628 20.986 0.0708 0.5406 0.0965 -27217NA NA19802 11.679 12.197 1.707 0.3643 -0.1665 -0.2299 -27218NA NA19803 5.110 7.552 12.734 -0.2016 -0.4962 -0.2326 -27219NA NA19804 3.341 13.642 4.998 0.0913 -0.1764 0.0728 -27220NA NA19805 7.845 15.449 21.377 0.0055 -0.5099 -0.3364 -27221NA NA19806 14.211 12.048 10.549 0.0246 -0.0931 -0.2828 -27222NA NA19807 15.626 2.887 29.275 0.2672 0.4002 0.7814 -27223NA NA19808 7.255 7.382 18.267 0.0866 -0.0226 0.3811 -27224NA NA19809 14.151 8.076 10.540 -0.2160 0.0439 0.0004 -27225NA NA19810 14.985 14.956 14.406 0.0577 -0.0421 -0.2078 -27226NA NA19811 4.997 8.705 8.277 -0.3316 0.8685 -0.0135 -27227NA NA19812 12.320 0.239 20.684 -0.3677 0.2839 -0.0024 -27228NA NA19813 6.340 4.498 22.653 0.2202 0.5809 -0.7519 -27229NA NA19814 14.764 1.722 14.301 -0.0607 0.3437 -0.2751 -27230NA NA19815 5.147 1.072 13.494 -0.1419 -0.0574 0.7426 -27231NA NA19816 14.242 6.611 24.623 0.1585 0.2304 -0.4280 -27232NA NA19817 0.599 10.302 12.527 0.1057 -0.9984 -0.2326 -27233NA NA19818 2.332 10.279 27.074 -0.4544 0.1900 -0.3198 -27234NA NA19819 2.049 8.425 29.723 -0.1521 -0.0268 0.0341 -27235NA NA19820 6.026 13.233 12.573 0.0005 0.1735 0.3330 -27236NA NA19821 5.593 2.688 17.902 -0.4420 -0.3365 0.1751 -27237NA NA19822 14.519 3.590 22.784 0.3957 0.6625 0.1714 -27238NA NA19823 3.663 7.650 10.003 0.1053 -0.0699 -0.0462 -27239NA NA19824 8.180 5.143 9.928 0.4129 0.2409 -0.1482 -27240NA NA19825 13.055 14.246 10.505 -0.1497 0.2713 0.3674 -27241NA NA19826 13.677 10.834 28.095 -0.3181 -0.3188 -0.1015 -27242NA NA19827 4.639 11.901 2.897 0.2091 0.2217 0.2915 -27243NA NA19828 15.242 5.836 18.037 -0.3867 0.1924 0.0930 -27244NA NA19829 2.469 9.444 17.235 -0.2625 -0.4556 0.3201 -27245NA NA19830 7.583 4.052 5.008 -0.0283 -1.0514 0.2737 -27246NA NA19831 2.273 2.257 23.239 -0.4931 -0.3360 -0.3366 -27247NA NA19832 5.051 14.462 8.827 0.0776 -0.5541 -0.2104 -27248NA NA19833 7.020 0.756 24.432 -0.2803 0.0651 0.2129 -27249NA NA19834 2.232 5.730 30.580 0.1101 0.2105 -0.3036 -27250NA NA19835 11.932 8.888 13.772 -0.3047 -0.1867 0.2792 -27251NA NA19836 7.627 0.813 27.486 0.1559 -0.1104 0.0414 -27252NA NA19837 11.174 5.430 1.458 0.1333 0.3073 -0.1392 -27253NA NA19838 14.736 12.299 24.001 0.1545 -0.1716 0.5569 -27254NA NA19839 1.795 9.284 4.574 0.4275 0.4162 -0.2968 -27255NA NA19840 10.091 4.381 19.668 0.9769 -0.3881 0.0564 -27256NA NA19841 3.757 8.765 28.095 0.1363 0.5686 -0.2518 -27257NA NA19842 6.975 2.876 30.919 -0.1567 0.0409 0.2742 -27258NA NA19843 0.500 12.843 30.731 0.2519 -0.1228 0.1567 -27259NA NA19844 8.468 3.044 28.870 -0.0901 -0.3920 0.2909 -27260NA NA19845 9.429 9.506 9.615 -0.2898 -1.0766 0.0275 -27261NA NA19846 7.201 9.247 13.481 0.2281 -0.3554 -0.3040 -27262NA NA19847 13.927 3.200 14.460 0.1209 0.7110 0.0899 -27263NA NA19848 15.141 14.255 20.193 -0.6331 -0.0311 0.2143 -27264NA NA19849 4.586 7.831 8.363 -0.1168 0.4611 0.7000 -27265NA NA19850 12.332 6.239 11.050 0.1356 0.0903 -0.2893 -27266NA NA19851 0.402 15.146 14.237 0.3031 -0.6007 0.4247 -27267NA NA19852 2.030 0.399 9.795 0.2400 0.2766 -0.0472 -27268NA NA19853 2.058 5.904 12.830 -0.2702 -0.0743 0.6376 -27269NA NA19854 9.748 2.428 14.660 -0.3809 -0.1251 -0.4377 -27270NA NA19855 7.060 5.831 13.716 0.0092 -0.1803 0.3326 -27271NA NA19856 8.797 3.690 32.026 -0.2177 0.5302 0.0541 -27272NA NA19857 10.448 4.576 14.480 -0.2627 -0.2531 0.0090 -27273NA NA19858 5.826 12.019 27.519 0.0816 -0.1753 0.5426 -27274NA NA19859 0.368 6.258 27.954 -0.7613 -0.2598 0.5239 -27275NA NA19860 6.199 15.031 30.915 0.3144 0.3391 0.1670 -27276NA NA19861 5.684 0.693 22.858 -0.2779 -0.4536 -0.3031 -27277NA NA19862 10.451 12.224 26.196 0.0620 0.7242 -0.2832 -27278NA NA19863 5.270 2.551 18.878 -0.0848 -0.1246 -0.1623 -27279NA NA19864 6.475 3.074 21.288 -0.1527 0.6202 0.2343 -27280NA NA19865 10.738 4.956 2.064 0.5234 -0.8073 -0.2564 -27281NA NA19866 7.207 8.281 13.693 -0.0767 0.6339 0.5189 -27282NA NA19867 4.881 0.100 26.132 0.1368 0.5421 0.3087 -27283NA NA19868 9.094 5.547 20.397 0.2434 0.3378 -0.6603 -27284NA NA19869 10.818 0.632 14.479 -0.0916 0.3685 0.0328 -27285NA NA19870 14.407 9.791 13.709 0.1764 -0.0602 -0.2748 -27286NA NA19871 0.262 8.862 12.872 -0.0355 -0.1364 0.1776 -27287NA NA19872 15.322 14.439 24.880 -0.5834 -0.1856 -0.3591 -27288NA NA19873 10.121 4.748 30.737 -0.1326 0.0379 0.1948 -27289NA NA19874 15.097 8.996 30.189 0.8810 0.1614 -0.2775 -27290NA NA19875 7.070 3.983 19.627 0.0372 -0.0725 -0.0549 -27291NA NA19876 3.674 12.704 26.368 -0.3241 0.3720 -0.5330 -27292NA NA19877 10.458 12.803 9.728 0.3946 -0.0611 -0.1562 -27293NA NA19878 14.022 3.833 24.706 0.1637 0.0385 0.0975 -27294NA NA19879 15.526 7.210 19.117 -0.1987 0.2268 -0.4939 -27295NA NA19880 10.684 2.229 4.414 -0.1831 -0.3873 -0.9523 -27296NA NA19881 7.540 12.532 19.883 0.9172 0.0862 0.2781 -27297NA NA19882 14.824 11.647 26.514 0.1379 -0.0753 0.3317 -27298NA NA19883 11.388 7.424 31.398 -0.3231 -0.1260 0.1804 -27299NA NA19884 4.136 5.713 19.665 0.1986 0.3157 0.1535 -27300NA NA19885 1.950 9.549 23.673 0.5484 0.0943 0.1012 -27301NA NA19886 4.869 2.511 27.374 0.0885 0.2048 0.5162 -27302NA NA19887 10.758 13.960 19.186 -0.3121 -0.0668 -0.0036 -27303NA NA19888 6.629 12.717 10.926 -0.1610 -0.0489 0.1458 -27304NA NA19889 12.298 4.403 14.033 -0.2364 0.4046 0.1628 -27305NA NA19890 8.978 12.532 24.271 0.1183 -0.3375 -0.2685 -27306NA NA19891 7.968 15.227 14.461 -0.2888 0.3529 -0.4336 -27307NA NA19892 7.742 14.336 29.071 0.1766 0.1171 0.3364 -27308NA NA19893 9.786 3.235 20.068 -0.2859 0.6177 0.2880 -27309NA NA19894 10.484 7.394 11.044 0.2578 -0.1632 -0.1588 -27310NA NA19895 12.160 15.069 31.996 0.1620 -0.1066 0.1910 -27311NA NA19896 11.081 1.667 30.824 -0.1732 0.2045 -0.1325 -27312NA NA19897 4.283 9.556 17.979 0.9651 -0.1421 -0.1965 -27313NA NA19898 15.563 8.846 17.625 -0.1336 0.5632 0.1251 -27314NA NA19899 0.607 1.082 13.804 0.6603 0.2124 0.0201 -27315NA NA19900 14.871 9.194 9.368 -0.6726 0.1700 -0.0602 -27316NA NA19901 7.737 8.223 3.827 -0.2486 -0.2786 0.2345 -27317NA NA19902 1.380 8.755 24.461 -0.2199 -0.0920 -0.2023 -27318NA NA19903 15.349 5.775 20.753 0.1140 0.2114 0.0186 -27319NA NA19904 13.892 2.330 27.688 0.4171 0.2627 -0.0872 -27320NA NA19905 10.468 6.310 10.358 0.0783 -0.0223 0.4033 -27321NA NA19906 7.934 7.510 22.761 -0.4254 -0.2610 0.1583 -27322NA NA19907 8.264 13.036 31.762 0.0331 -0.4108 0.3194 -27323NA NA19908 8.677 4.084 26.798 -0.2443 0.2576 0.4056 -27324NA NA19909 10.505 13.739 13.602 -0.3606 -0.0544 -0.1015 -27325NA NA19910 13.170 1.106 0.481 0.1483 0.1003 -0.1774 -27326NA NA19911 2.231 3.223 9.078 -0.1415 -0.2576 0.1582 -27327NA NA19912 9.600 7.749 19.244 -0.1978 -0.2475 0.0902 -27328NA NA19913 1.077 6.813 6.399 -0.2232 0.2967 -0.0207 -27329NA NA19914 0.335 5.980 10.738 -0.6279 -0.0549 0.0044 -27330NA NA19915 5.410 3.406 17.361 0.2147 0.0179 -0.2940 -27331NA NA19916 15.413 5.278 28.969 -0.4114 -0.2773 -0.3645 -27332NA NA19917 3.656 3.078 26.012 0.3498 0.2248 0.0440 -27333NA NA19918 10.190 14.868 8.391 0.1470 0.6157 0.1913 -27334NA NA19919 4.715 13.232 10.070 0.3992 -0.2681 0.2382 -27335NA NA19920 8.345 9.550 30.344 -0.1170 0.0184 0.1892 -27336NA NA19921 9.271 11.993 20.486 -0.1216 -0.7825 0.1833 -27337NA NA19922 3.607 1.072 30.402 0.1663 -0.7858 -0.2631 -27338NA NA19923 10.118 14.427 26.246 0.5444 -0.1781 -0.4134 -27339NA NA19924 6.763 10.906 24.252 0.1755 0.4241 0.1428 -27340NA NA19925 2.707 1.336 25.131 0.7991 -0.1938 0.1162 -27341NA NA19926 3.641 6.933 4.445 0.2701 -0.1845 0.0624 -27342NA NA19927 14.165 11.568 27.071 -0.1342 -0.2969 0.3968 -27343NA NA19928 13.708 9.940 18.461 -0.1478 0.2933 0.2411 -27344NA NA19929 15.012 3.067 4.565 0.1176 -0.6219 -0.1389 -27345NA NA19930 1.360 6.295 28.808 0.0112 -0.3564 -0.4420 -27346NA NA19931 11.852 14.619 2.189 -0.1867 0.4383 -0.3043 -27347NA NA19932 8.687 10.534 13.726 0.0610 0.5469 0.0074 -27348NA NA19933 6.129 4.397 6.098 0.0336 -0.2820 0.8201 -27349NA NA19934 13.721 6.853 13.423 -0.5893 -0.9249 -0.9263 -27350NA NA19935 10.933 10.159 2.069 0.1053 -0.2334 0.4248 -27351NA NA19936 5.106 14.772 27.261 -0.2959 0.1170 0.7500 -27352NA NA19937 13.535 11.411 12.924 -0.8284 -0.2028 -0.0695 -27353NA NA19938 7.276 6.948 13.787 -0.5727 -0.0660 0.1939 -27354NA NA19939 8.304 8.061 23.904 0.0035 -0.1828 -0.0048 -27355NA NA19940 6.263 14.452 2.774 0.4409 0.0498 -0.3436 -27356NA NA19941 12.061 10.626 18.497 0.3627 -0.0034 -0.3151 -27357NA NA19942 12.021 2.803 31.921 0.0234 -0.3568 -0.4060 -27358NA NA19943 9.658 13.059 20.133 -0.4527 -0.1146 0.2822 -27359NA NA19944 2.904 4.615 20.367 0.3375 0.0056 -0.4950 -27360NA NA19945 1.335 7.840 6.427 0.1447 -0.0071 -0.2203 -27361NA NA19946 5.722 15.114 19.933 0.5548 -0.3942 0.6677 -27362NA NA19947 15.256 2.197 13.594 0.1572 -0.0739 0.1441 -27363NA NA19948 12.171 14.909 13.593 0.1243 -0.0175 -0.2093 -27364NA NA19949 2.825 13.982 11.273 -0.4965 0.2917 0.1298 -27365NA NA19950 0.631 1.379 27.235 -0.0274 -0.1714 -0.0108 -27366NA NA19951 14.149 2.157 20.113 0.1274 -0.3041 -0.2757 -27367NA NA19952 11.372 3.921 6.736 -0.4769 -0.1248 0.2457 -27368NA NA19953 4.919 11.525 13.489 -0.0165 -0.2168 0.5929 -27369NA NA19954 6.084 6.310 10.458 -0.0950 -0.2823 -0.8046 -27370NA NA19955 13.316 12.987 30.150 -0.0190 -0.1760 -0.3447 -27371NA NA19956 8.405 4.815 5.633 0.0875 0.4626 0.5172 -27372NA NA19957 12.063 2.135 15.068 -0.6917 -0.0547 0.3179 -27373NA NA19958 0.157 13.781 27.929 -0.2266 0.0227 0.1196 -27374NA NA19959 5.195 6.668 13.289 0.2698 0.6544 -0.0582 -27375NA NA19960 7.180 4.493 21.698 -0.0114 -0.1877 -0.4693 -27376NA NA19961 10.222 9.442 1.229 0.2736 0.4355 0.2955 -27377NA NA19962 15.447 10.261 22.715 0.2623 -0.8082 0.4139 -27378NA NA19963 7.271 10.289 3.821 0.1946 -0.5688 0.1557 -27379NA NA19964 2.903 11.399 17.677 0.2965 0.3148 -0.0044 -27380NA NA19965 3.213 12.983 13.552 -0.3727 -0.1141 0.3149 -27381NA NA19966 5.537 13.184 10.104 0.1432 0.3935 0.0380 -27382NA NA19967 12.719 3.912 19.439 0.0641 0.6295 0.2454 -27383NA NA19968 7.763 9.103 26.280 -0.0700 0.0133 0.1145 -27384NA NA19969 6.747 6.282 6.220 0.3548 0.0525 0.1230 -27385NA NA19970 15.664 5.360 0.056 0.4990 0.2091 0.3855 -27386NA NA19971 2.305 8.642 27.877 -0.3695 -0.6138 0.3669 -27387NA NA19972 5.202 0.985 28.988 -0.3507 -0.5648 -0.2262 -27388NA NA19973 14.218 9.980 18.292 -0.1030 -0.3859 -0.1102 -27389NA NA19974 1.779 3.435 20.285 -0.2538 0.1337 -0.8958 -27390NA NA19975 6.206 5.609 13.117 0.3768 0.0052 0.2016 -27391NA NA19976 14.447 2.311 14.039 -0.0924 0.4049 0.4145 -27392NA NA19977 4.998 8.209 29.557 0.0511 -0.0036 0.0661 -27393NA NA19978 0.335 4.174 29.110 -0.1021 0.1058 0.0941 -27394NA NA19979 8.015 8.967 4.533 0.3181 0.0112 0.3514 -27395NA NA19980 2.226 6.768 17.923 0.0397 0.0349 -0.1806 -27396NA NA19981 11.000 0.005 20.392 -0.1756 -0.1421 -0.0749 -27397NA NA19982 6.139 14.458 26.636 -0.1016 0.1578 0.1043 -27398NA NA19983 7.730 1.087 1.445 0.1479 0.7627 -0.1670 -27399NA NA19984 9.131 3.600 7.967 -0.1025 0.8657 0.1930 -27400NA NA19985 0.287 0.708 27.717 0.0165 -0.3433 -0.0900 -27401NA NA19986 14.991 15.402 13.613 0.2494 -0.0393 0.3487 -27402NA NA19987 10.942 11.864 19.225 -0.1059 -0.0931 0.5370 -27403NA NA19988 8.136 13.315 7.375 -0.6509 -0.3313 -0.2555 -27404NA NA19989 4.103 3.554 2.012 -0.1470 -0.1936 0.5154 -27405NA NA19990 2.511 9.284 0.258 0.1532 0.2134 0.2099 -27406NA NA19991 11.822 5.748 7.671 0.3683 -0.5260 -0.2682 -27407NA NA19992 9.707 11.392 2.869 0.1578 -0.1262 -0.0658 -27408NA NA19993 4.683 6.421 21.289 -0.0027 0.1481 -0.1028 -27409NA NA19994 7.208 4.141 11.744 -0.2984 -0.3490 -0.3105 -27410NA NA19995 11.343 5.683 23.155 0.7519 -0.2041 0.1439 -27411NA NA19996 4.188 6.493 30.022 0.3467 -0.0257 0.6668 -27412NA NA19997 4.453 9.296 9.418 -0.3877 -0.5280 -0.0722 -27413NA NA19998 13.230 0.806 7.176 -0.3844 0.1062 -0.2928 -27414NA NA19999 1.382 12.453 23.716 0.0775 -0.7423 0.3006 -27415NA NA20000 10.646 0.687 21.989 0.1001 0.4770 -0.4302 -27416NA NA20001 13.891 2.961 0.819 -0.2578 0.0326 0.1665 -27417NA NA20002 3.951 1.906 5.631 0.0527 0.0547 0.2159 -27418NA NA20003 11.983 14.605 19.075 0.4403 0.3006 0.2110 -27419NA NA20004 6.170 0.917 32.087 -0.2337 -0.4694 0.2486 -27420NA NA20005 2.844 1.482 0.632 -0.2755 -0.3872 -0.2071 -27421NA NA20006 1.898 6.757 12.910 -0.0150 0.1088 -0.1412 -27422NA NA20007 0.702 9.474 2.081 -0.3194 0.1408 -0.1649 -27423NA NA20008 14.281 13.709 29.010 0.1907 0.3520 0.0534 -27424NA NA20009 12.548 13.152 14.478 0.2595 -0.5657 -0.1675 -27425NA NA20010 4.118 3.176 31.144 0.2391 -0.4705 0.1276 -27426NA NA20011 2.017 4.237 4.941 -0.0793 -0.3855 -0.3964 -27427NA NA20012 3.176 1.794 1.106 0.4601 -0.4538 0.2887 -27428NA NA20013 4.715 2.183 0.019 0.4306 0.3325 -0.0926 -27429NA NA20014 3.837 6.541 17.253 -0.5481 0.0315 0.1593 -27430NA NA20015 10.065 0.582 25.740 -0.7270 -0.0589 0.1775 -27431NA NA20016 9.914 2.878 11.339 0.1902 -0.2140 0.0352 -27432NA NA20017 7.957 3.283 13.588 -0.5200 -0.2371 0.0201 -27433NA NA20018 9.780 11.507 18.826 -0.0505 -0.2926 0.3639 -27434NA NA20019 10.584 6.432 14.433 -0.7755 0.1669 -0.7571 -27435NA NA20020 15.114 0.835 14.292 -0.2439 -0.0733 0.5035 -27436NA NA20021 1.034 9.575 17.660 0.4432 0.2552 0.6102 -27437NA NA20022 4.703 5.767 23.698 -0.2657 0.5875 -0.1398 -27438NA NA20023 5.333 15.345 13.717 0.4370 0.0095 -0.6979 -27439NA NA20024 3.888 4.080 3.789 -0.4003 0.1199 -0.1783 -27440NA NA20025 10.311 14.832 3.342 -0.2711 0.7112 0.4194 -27441NA NA20026 1.961 8.686 11.273 0.0009 -0.2998 -0.1799 -27442NA NA20027 2.326 11.045 12.474 -0.4482 0.0391 0.3128 -27443NA NA20028 5.881 0.164 13.434 0.1731 -0.3679 0.0089 -27444NA NA20029 13.911 7.349 13.111 -0.0118 0.1377 -0.1873 -27445NA NA20030 0.864 13.448 19.410 0.1358 -0.7793 0.0113 -27446NA NA20031 15.685 8.018 17.554 0.1348 0.1045 -0.2038 -27447NA NA20032 13.189 3.091 8.180 0.2733 -0.0473 0.1940 -27448NA NA20033 0.615 11.178 19.472 0.3785 0.2115 0.9067 -27449NA 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0.255 5.724 4.145 -0.2954 0.2496 -0.1743 + 1PII H881 193 0.152 5.686 4.133 -0.1854 0.0026 -0.3395 + 1PII C89 194 0.353 5.672 4.070 -0.0575 0.1999 0.1767 + 1PII C890 195 0.495 5.722 4.070 -0.0311 0.1241 0.0608 + 1PII H890 196 0.564 5.665 4.135 0.8497 -0.3334 -1.2798 + 1PII H891 197 0.492 5.825 4.112 1.7756 -0.4024 1.4973 + 1PII H892 198 0.538 5.733 3.968 -0.3478 0.7748 -0.0100 + 1PII C90 199 0.333 5.574 3.958 0.2223 -0.0432 0.3404 + 1PII H901 200 0.365 5.623 3.863 -1.2227 -0.5383 -0.3969 + 1PII H902 201 0.403 5.488 3.965 1.5286 1.0109 0.3404 + 1PII C91 202 0.190 5.527 3.931 0.2109 0.1102 0.1270 + 1PII H911 203 0.153 5.477 4.022 0.8114 1.1080 0.9167 + 1PII H912 204 0.120 5.613 3.928 0.1551 0.0196 -1.2581 + 1PII C92 205 0.185 5.426 3.820 -0.1402 0.1581 0.1020 + 1PII H921 206 0.251 5.339 3.832 -1.8235 -1.1274 0.2062 + 1PII C93 207 0.098 5.423 3.718 0.0068 0.4273 -0.0335 + 1PII C94 208 -0.010 5.527 3.705 -0.3645 0.0621 0.0961 + 1PII H940 209 -0.109 5.486 3.734 -0.9709 0.6699 -1.0496 + 1PII H941 210 -0.012 5.558 3.598 1.9848 0.4631 0.1427 + 1PII H942 211 -0.000 5.626 3.755 1.0701 0.2483 -0.5395 + 1PII C95 212 0.126 5.339 3.596 -0.7472 -0.2046 0.2287 + 1PII H950 213 0.070 5.243 3.588 -1.7788 0.4020 0.2679 + 1PII H951 214 0.233 5.309 3.589 -1.3277 -1.9913 -0.9715 + 1PII H952 215 0.118 5.403 3.506 0.1989 1.0997 1.0686 + 1PII N1 216 0.750 7.061 2.836 -0.3173 0.0210 0.5928 + 1PII HN1 217 0.768 7.038 2.932 -2.0043 -1.3912 0.5667 + 1PII CA1 218 0.863 7.057 2.748 -0.3492 -0.0926 0.5570 + 1PII HA1 219 0.938 7.001 2.802 0.3175 1.0800 0.8711 + 1PII CB1 220 0.847 6.978 2.618 0.2912 -0.4551 0.6990 + 1PII HB1 221 0.778 6.891 2.628 1.3911 -1.4657 -0.4171 + 1PII HB2 222 0.943 6.938 2.577 1.0921 0.7432 1.4021 + 1PII HB3 223 0.806 7.041 2.536 0.1846 -0.2561 0.9071 + 1PII C1 224 0.917 7.196 2.737 -0.5209 0.0113 0.9623 + 1PII O1 225 1.019 7.225 2.799 -0.3862 -0.2220 0.8545 + 1PII CD1 226 0.825 7.468 2.513 0.2127 0.1925 0.2954 + 1PII OE1 227 0.914 7.519 2.440 0.0221 -0.0813 -0.1300 + 1PII OE2 228 0.709 7.447 2.468 0.3081 0.0894 0.0942 + 1PII N2 229 0.854 7.282 2.655 -0.3421 -0.1151 0.6889 + 1PII HN2 230 0.799 7.251 2.579 0.4278 0.0579 0.0629 + 1PII CA2 231 0.867 7.425 2.653 -0.1571 -0.1386 0.3050 + 1PII HA2 232 0.973 7.455 2.664 -0.1131 -0.7461 1.5316 + 1PII CB2 233 0.775 7.481 2.762 -0.4348 -0.5841 0.3027 + 1PII HB11 234 0.816 7.448 2.860 -1.3075 -1.4540 0.3768 + 1PII HB21 235 0.678 7.427 2.757 -0.3233 -0.6997 -0.5961 + 1PII CG1 236 0.755 7.633 2.755 -0.0706 -0.5672 -0.4280 + 1PII HG11 237 0.794 7.685 2.845 0.2555 1.6179 -1.8362 + 1PII HG21 238 0.806 7.683 2.670 -2.1392 1.8769 -0.2329 + 1PII C2 239 0.611 7.668 2.738 -0.0487 -0.2593 0.0253 + 1PII O2 240 0.550 7.724 2.829 0.4675 0.1755 0.1029 + 1PII N3 241 0.549 7.617 2.630 -0.0529 0.3264 -0.2514 + 1PII HN3 242 0.606 7.547 2.587 0.5160 0.3818 0.4043 + 1PII CA3 243 0.412 7.637 2.593 -0.0794 0.7211 0.0543 + 1PII HA3 244 0.415 7.649 2.486 2.6676 0.8096 0.1345 + 1PII CB3 245 0.323 7.512 2.608 0.4547 0.3649 0.3030 + 1PII HB13 246 0.331 7.464 2.708 0.7228 0.6523 0.4198 + 1PII HB23 247 0.217 7.544 2.596 0.4828 1.4700 2.8120 + 1PII CG2 248 0.361 7.410 2.501 0.2732 0.4909 0.1156 + 1PII HG12 249 0.361 7.451 2.398 0.0948 1.3848 0.4765 + 1PII HG22 250 0.469 7.386 2.512 0.3114 0.8103 0.4411 + 1PII CD2 251 0.281 7.281 2.518 0.0048 0.6498 0.0453 + 1PII HD12 252 0.337 7.190 2.486 -0.2408 0.6437 -0.3781 + 1PII HD22 253 0.258 7.255 2.623 -1.2483 -1.3342 -0.6959 + 1PII CE 254 0.149 7.277 2.440 0.2239 0.1988 -0.3083 + 1PII HE1 255 0.100 7.178 2.439 -0.8328 0.7137 1.2627 + 1PII HE2 256 0.175 7.307 2.336 -0.6619 -0.3099 -0.6725 + 1PII NZ 257 0.057 7.381 2.492 -0.0135 -0.1110 -0.1137 + 1PII HZ1 258 -0.042 7.363 2.466 0.0278 0.8941 -0.9458 + 1PII HZ2 259 0.056 7.395 2.595 -2.9082 -0.8299 -0.0159 + 1PII HZ3 260 0.089 7.467 2.444 0.2059 0.4108 0.9831 + 1PII C4 261 0.346 7.760 2.643 0.5190 0.8471 0.5368 + 1PII O4 262 0.256 7.762 2.726 0.0065 -0.6398 0.0188 + 1PII N4 263 0.379 7.872 2.576 -0.3038 0.8246 0.0951 + 1PII HN4 264 0.458 7.862 2.516 -0.0581 -0.7093 0.6751 + 1PII CA4 265 0.320 8.001 2.598 -0.7054 0.5917 0.3863 + 1PII HA4 266 0.235 7.999 2.665 -0.7318 -0.8837 0.3126 + 1PII CB4 267 0.290 8.071 2.465 -0.0594 0.2816 0.0785 + 1PII HB14 268 0.220 7.998 2.420 0.6908 0.0537 -0.7300 + 1PII HB24 269 0.237 8.168 2.480 -0.3038 0.4274 -1.6872 + 1PII HB34 270 0.377 8.092 2.399 -0.2198 1.7246 0.3114 + 1PII C5 271 0.418 8.084 2.674 -0.2196 0.5531 -0.1983 + 1PII O5 272 0.525 8.110 2.620 0.0003 -0.3957 -0.2233 + 1PII N5 273 0.388 8.118 2.801 -0.0765 -0.5426 0.1302 + 1PII HN5 274 0.307 8.079 2.843 0.2443 -0.4776 0.8095 + 1PII CA5 275 0.470 8.203 2.882 -0.2794 -0.2928 0.0753 + 1PII HA5 276 0.560 8.229 2.828 0.1497 -1.9238 0.0046 + 1PII CB5 277 0.513 8.135 3.013 0.4435 -0.0567 -0.0381 + 1PII HB15 278 0.582 8.195 3.077 0.8582 0.5000 -1.0007 + 1PII HB25 279 0.565 8.041 2.984 -0.9658 -0.4062 -1.4282 + 1PII HB35 280 0.426 8.105 3.075 1.3757 1.0685 1.8411 + 1PII C6 281 0.386 8.324 2.919 -0.0843 -0.1834 0.1745 + 1PII OT1 282 0.307 8.326 3.017 0.0773 0.4463 0.2907 + 1PII OT2 283 0.389 8.417 2.834 0.2728 0.1690 0.5781 + 2PII C13 284 11.787 2.195 8.120 0.3372 0.1956 0.2366 + 2PII H13 285 11.826 2.245 8.212 0.2623 1.2552 -0.2944 + 2PII O13 286 11.802 2.284 8.012 -0.4034 0.3779 0.2952 + 2PII HO13 287 11.860 2.253 7.942 -0.1412 -0.2496 0.7947 + 2PII C14 288 11.644 2.168 8.151 0.1198 0.4239 -0.5539 + 2PII H14 289 11.594 2.123 8.062 -1.4551 0.1053 0.4979 + 2PII O14 290 11.572 2.286 8.180 0.5142 0.4931 0.1300 + 2PII HO14 291 11.594 2.352 8.115 0.6060 -1.4836 -1.8694 + 2PII C16 292 11.488 2.038 8.297 -0.0283 0.2581 0.3681 + 2PII H161 293 11.429 2.020 8.204 -0.4616 -0.3669 0.7614 + 2PII H162 294 11.437 2.122 8.348 -0.6702 0.0141 0.1345 + 2PII O16 295 11.482 1.927 8.385 -0.2486 -0.2781 -0.3160 + 2PII HO16 296 11.546 1.865 8.351 -0.7321 -1.0926 0.2192 + 2PII C12 297 11.852 2.068 8.083 0.2213 0.2185 -0.0403 + 2PII H12 298 11.793 2.019 8.002 -0.0456 3.2630 -1.6737 + 2PII N17 299 11.986 2.091 8.040 0.5390 -0.3021 0.6531 + 2PII H17 300 12.055 2.104 8.110 1.0425 0.2379 0.0633 + 2PII C18 301 12.024 2.083 7.911 0.0105 -0.6942 0.5216 + 2PII O18 302 11.948 2.065 7.816 0.3796 -0.2315 0.1424 + 2PII C19 303 12.174 2.090 7.889 0.0254 -0.1647 0.8541 + 2PII H191 304 12.210 2.014 7.816 -0.7915 -0.3151 0.6038 + 2PII H192 305 12.205 2.185 7.841 -0.9489 0.5876 1.7246 + 2PII H193 306 12.223 2.079 7.988 -0.3145 1.7033 1.2330 + 2PII C11 307 11.843 1.977 8.200 -0.3311 0.1156 -0.1554 + 2PII H11 308 11.900 2.017 8.287 0.0987 -0.2869 -0.2530 + 2PII O15 309 11.704 1.960 8.225 -0.3241 0.2863 0.0410 + 2PII C15 310 11.629 2.074 8.266 -0.2888 0.5159 -0.5296 + 2PII H15 311 11.680 2.120 8.354 -1.8455 -1.6168 1.4948 + 2PII O24 312 11.893 1.856 8.151 0.2733 0.2300 0.1703 + 2PII C24 313 11.912 1.751 8.243 0.1838 0.2737 0.2338 + 2PII H24 314 11.943 1.784 8.344 -0.9111 -3.0697 1.7093 + 2PII C26 315 12.160 1.735 8.237 0.4526 0.1768 -0.2619 + 2PII H261 316 12.194 1.696 8.335 0.1083 -0.1298 -0.2564 + 2PII H262 317 12.131 1.841 8.255 1.6461 0.3493 0.6081 + 2PII O26 318 12.263 1.726 8.140 0.5794 -0.7182 -0.0357 + 2PII HO26 319 12.312 1.643 8.141 0.3722 -0.8456 1.9881 + 2PII C22 320 11.800 1.548 8.169 -0.3185 0.1626 0.3973 + 2PII H22 321 11.725 1.480 8.216 0.6666 -0.9235 0.4171 + 2PII N27 322 11.732 1.566 8.044 0.1127 0.5250 0.2176 + 2PII H27 323 11.637 1.538 8.039 0.4317 -0.7534 1.0893 + 2PII C28 324 11.762 1.605 7.919 0.4581 -0.4033 0.0047 + 2PII O28 325 11.677 1.603 7.831 1.1209 0.3326 -0.6517 + 2PII C29 326 11.899 1.657 7.877 0.3894 -0.2668 -0.0291 + 2PII H291 327 11.975 1.579 7.898 -0.2045 -1.1495 -1.0959 + 2PII H292 328 11.916 1.754 7.928 -2.1230 -0.2946 0.8853 + 2PII H293 329 11.895 1.670 7.766 0.1272 -0.2045 -0.0131 + 2PII C23 330 11.791 1.666 8.257 0.1700 0.2990 0.2679 + 2PII H23 331 11.703 1.728 8.229 -0.3553 -0.8271 -0.5526 + 2PII O23 332 11.768 1.632 8.393 -0.1964 0.0448 0.1402 + 2PII C31 333 11.641 1.578 8.424 -0.2094 0.1390 0.2433 + 2PII H31 334 11.568 1.585 8.340 1.5644 -3.9270 -1.6498 + 2PII C32 335 11.590 1.663 8.542 -0.7637 0.1273 0.0159 + 2PII H321 336 11.482 1.651 8.565 -0.8646 1.5718 0.3322 + 2PII H322 337 11.662 1.661 8.627 -1.9311 -1.6811 0.9702 + 2PII H323 338 11.601 1.770 8.516 -2.0324 0.0842 -0.6964 + 2PII C 339 11.634 1.436 8.468 0.2367 -0.0227 -0.2124 + 2PII O33 340 11.525 1.383 8.486 0.3706 -0.3392 -0.3251 + 2PII C25 341 12.031 1.673 8.195 0.2308 0.5638 -0.1245 + 2PII H25 342 12.021 1.673 8.085 0.7371 0.3131 -0.1773 + 2PII O25 343 12.024 1.538 8.240 0.1618 0.3274 -0.8625 + 2PII C21 344 11.921 1.463 8.174 -0.0780 0.4350 -0.6051 + 2PII H21 345 11.894 1.381 8.244 0.3695 -0.7249 -1.7830 + 2PII O41 346 11.981 1.404 8.059 0.4663 0.1286 -0.1695 + 2PII O42 347 11.781 1.228 8.080 -0.6846 0.4446 -0.3534 + 2PII O43 348 11.894 1.267 7.855 0.2381 -0.3216 0.2551 + 2PII P44 349 11.907 1.264 8.005 -0.2555 0.3294 0.3037 + 2PII O45 350 12.018 1.147 8.051 -0.3545 -0.1793 -0.7325 + 2PII O46 351 12.223 1.000 8.025 0.3562 -0.0390 0.2810 + 2PII O47 352 12.027 0.934 7.879 0.1735 -0.0387 -0.1852 + 2PII P48 353 12.102 1.046 7.947 0.4166 -0.3282 0.0207 + 2PII O49 354 12.178 1.154 7.848 0.1985 -0.2022 -0.0081 + 2PII C51 355 12.153 1.168 7.708 0.3689 0.0159 -0.0175 + 2PII H511 356 12.194 1.268 7.683 0.0648 0.4382 1.1331 + 2PII H512 357 12.044 1.179 7.689 0.3027 -1.3181 -0.4178 + 2PII C52 358 12.206 1.050 7.632 -0.0794 -0.0716 -0.1948 + 2PII H521 359 12.285 0.994 7.684 -1.4340 -0.8871 0.9848 + 2PII C53 360 12.164 1.007 7.512 0.0859 -0.7752 -0.0015 + 2PII C530 361 12.236 0.896 7.440 0.2460 -0.6827 0.0232 + 2PII H530 362 12.321 0.859 7.501 -0.1565 1.7076 2.0766 + 2PII H531 363 12.271 0.930 7.340 0.6049 0.3582 0.4969 + 2PII H532 364 12.162 0.816 7.415 1.2798 -1.4350 -0.6196 + 2PII C54 365 12.049 1.074 7.442 0.5090 0.1993 0.2248 + 2PII H541 366 11.958 1.082 7.505 0.1987 -1.8708 0.0587 + 2PII H542 367 12.003 0.997 7.376 0.0698 -0.6063 1.4767 + 2PII C55 368 12.080 1.202 7.363 -0.3579 0.4745 0.3377 + 2PII H551 369 11.978 1.221 7.322 0.4685 2.6659 -0.6493 + 2PII H552 370 12.125 1.279 7.429 1.5080 0.9636 -1.5232 + 2PII C56 371 12.149 1.188 7.231 -0.7013 0.1319 0.1936 + 2PII H561 372 12.207 1.094 7.225 2.2901 1.9020 1.0238 + 2PII C57 373 12.171 1.270 7.128 0.4076 0.2979 0.5682 + 2PII C570 374 12.261 1.231 7.013 -0.4414 -0.5431 0.1844 + 2PII H570 375 12.319 1.317 6.973 -0.5457 -0.0904 0.9919 + 2PII H571 376 12.331 1.150 7.039 1.5761 1.5640 1.3671 + 2PII H572 377 12.202 1.189 6.928 1.4775 1.5292 -2.1878 + 2PII C58 378 12.112 1.408 7.131 -0.1978 0.0608 -0.4677 + 2PII H581 379 12.058 1.424 7.227 0.4098 -1.5190 0.1344 + 2PII H582 380 12.043 1.426 7.046 -0.2057 1.6491 -0.1339 + 2PII C59 381 12.223 1.513 7.138 -0.5123 0.3697 -0.0493 + 2PII H591 382 12.270 1.501 7.238 -1.9057 -1.7536 0.3616 + 2PII H592 383 12.301 1.490 7.061 0.0336 -1.2877 1.0009 + 2PII C60 384 12.182 1.657 7.127 0.3133 0.6298 0.2639 + 2PII H601 385 12.160 1.707 7.222 -1.1676 -1.1879 0.8879 + 2PII C61 386 12.166 1.736 7.020 -0.3061 -0.0338 -0.1410 + 2PII C610 387 12.117 1.876 7.047 -0.3264 -0.0501 -0.0901 + 2PII H610 388 12.014 1.888 7.008 -0.0505 2.9042 0.0867 + 2PII H611 389 12.115 1.903 7.155 -1.3992 -1.8049 0.3354 + 2PII H612 390 12.172 1.952 6.987 1.6835 -0.9600 0.5667 + 2PII C62 391 12.179 1.693 6.877 -0.5528 0.0874 -0.2038 + 2PII H621 392 12.176 1.582 6.879 -0.0461 0.1032 1.8150 + 2PII H622 393 12.086 1.718 6.823 -1.4064 -1.4155 0.5754 + 2PII C63 394 12.301 1.735 6.795 -0.0849 -0.0355 0.4158 + 2PII H631 395 12.396 1.695 6.835 -0.6009 -2.1363 -0.4672 + 2PII H632 396 12.281 1.678 6.702 2.4485 -0.0100 -0.1501 + 2PII C64 397 12.302 1.883 6.766 0.2820 -0.1903 -0.3842 + 2PII H641 398 12.394 1.923 6.811 -0.6899 -0.0337 1.4797 + 2PII C65 399 12.211 1.956 6.701 0.1858 -0.0114 -0.0396 + 2PII C650 400 12.229 2.105 6.707 -0.4044 0.0452 0.3210 + 2PII H650 401 12.132 2.144 6.744 -0.1567 0.2948 0.7067 + 2PII H651 402 12.305 2.142 6.779 -2.4597 3.3295 0.8655 + 2PII H652 403 12.258 2.139 6.605 -0.1994 -1.4401 -0.1181 + 2PII C66 404 12.090 1.900 6.632 -0.1030 0.1843 0.2885 + 2PII H661 405 12.006 1.934 6.696 0.3714 1.9584 -0.0270 + 2PII H662 406 12.099 1.790 6.621 1.1683 0.2016 1.1309 + 2PII C67 407 12.057 1.962 6.496 0.3825 -0.0603 0.0607 + 2PII H671 408 12.050 2.072 6.508 -0.7263 0.0696 -1.6745 + 2PII H672 409 12.147 1.952 6.431 0.4308 -1.1219 0.3024 + 2PII C68 410 11.925 1.921 6.438 0.2361 0.3756 0.0821 + 2PII H681 411 11.848 1.910 6.516 -0.4340 3.8211 -0.0588 + 2PII C69 412 11.899 1.875 6.315 -0.3367 -0.6701 0.5965 + 2PII C690 413 12.010 1.873 6.213 -0.5620 -0.7550 0.3608 + 2PII H690 414 11.957 1.863 6.116 3.9167 0.9228 -2.2999 + 2PII H691 415 12.067 1.968 6.214 -0.9018 -0.5543 1.1930 + 2PII H692 416 12.067 1.778 6.226 2.3262 0.7909 -0.9873 + 2PII C70 417 11.763 1.824 6.277 -0.5092 0.5237 -0.4123 + 2PII H701 418 11.708 1.920 6.281 0.5040 1.1016 -0.4332 + 2PII H702 419 11.766 1.793 6.170 -0.0275 0.8421 -0.4962 + 2PII C71 420 11.694 1.711 6.353 0.0897 0.2932 -0.2212 + 2PII H711 421 11.695 1.733 6.462 -1.1427 -0.2997 -0.0815 + 2PII H712 422 11.760 1.622 6.344 0.2487 0.5717 -1.6281 + 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493 10.690 0.682 6.113 -0.6713 0.6542 -0.1325 + 2PII H942 494 10.570 0.763 6.227 -1.8154 0.3698 -0.8091 + 2PII C95 495 10.440 0.932 6.052 -0.5999 -0.0847 0.3381 + 2PII H950 496 10.368 0.955 5.971 -0.3592 2.4548 0.8477 + 2PII H951 497 10.499 1.025 6.061 0.4447 -0.7410 0.3691 + 2PII H952 498 10.385 0.918 6.148 -1.3416 0.6729 0.0166 + 2PII N1 499 11.747 1.369 8.500 0.1179 -0.2487 -0.2407 + 2PII HN1 500 11.834 1.416 8.496 -0.0874 0.4528 3.2336 + 2PII CA1 501 11.757 1.228 8.520 -0.3234 -0.2465 -0.0022 + 2PII HA1 502 11.661 1.178 8.519 -1.3071 1.4697 3.3785 + 2PII CB1 503 11.844 1.172 8.407 0.7586 -0.1394 0.7657 + 2PII HB1 504 11.944 1.218 8.394 0.8368 -0.3330 0.6513 + 2PII HB2 505 11.808 1.182 8.302 0.7814 -1.7415 0.6051 + 2PII HB3 506 11.853 1.063 8.430 0.9390 -0.1124 0.8211 + 2PII C1 507 11.820 1.196 8.652 0.2554 0.5511 -0.0891 + 2PII O1 508 11.936 1.229 8.674 0.0987 0.7091 0.5230 + 2PII CD1 509 11.640 1.111 8.968 -0.2348 -0.1502 0.0533 + 2PII OE1 510 11.654 1.077 9.088 -0.1390 -0.0350 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0.0676 -0.3950 0.3243 + 6PII C730 1558 6.721 14.848 5.620 0.8108 0.1418 -0.2353 + 6PII H730 1559 6.801 14.849 5.543 0.3447 -2.0278 -0.7525 + 6PII H731 1560 6.640 14.918 5.590 0.4117 -0.0253 0.4183 + 6PII H732 1561 6.681 14.744 5.622 -0.8554 0.8195 1.8770 + 6PII C74 1562 6.885 15.004 5.746 -0.3396 -0.0456 -0.4023 + 6PII H741 1563 6.894 15.041 5.851 -0.0001 0.5601 -0.6420 + 6PII H742 1564 6.847 15.088 5.684 2.0311 0.2014 -1.5116 + 6PII C75 1565 7.026 14.961 5.705 -0.1232 0.6264 -0.3607 + 6PII H751 1566 7.088 15.050 5.728 -1.5834 1.7365 -0.6906 + 6PII H752 1567 7.063 14.885 5.776 0.6959 -0.1232 -1.5876 + 6PII C76 1568 7.069 14.925 5.565 -0.1113 -0.3551 -0.1119 + 6PII H761 1569 7.010 14.965 5.481 1.0588 -1.4176 -1.4231 + 6PII C77 1570 7.177 14.860 5.522 0.1972 -0.1470 0.3536 + 6PII C770 1571 7.197 14.830 5.376 0.0425 0.0988 0.2840 + 6PII H770 1572 7.240 14.729 5.359 2.5306 1.1847 -0.0168 + 6PII H771 1573 7.274 14.897 5.331 0.3993 -0.5857 -0.1113 + 6PII H772 1574 7.103 14.826 5.317 0.4883 -0.8423 -0.3569 + 6PII C78 1575 7.279 14.816 5.623 -0.1003 -0.6856 0.4198 + 6PII H781 1576 7.287 14.894 5.702 -1.0802 -0.2326 0.0640 + 6PII H782 1577 7.253 14.716 5.663 -1.0874 -0.3799 0.5435 + 6PII C79 1578 7.423 14.808 5.572 -0.1469 0.2598 0.1278 + 6PII H791 1579 7.430 14.742 5.483 -0.5290 0.2797 0.0793 + 6PII H792 1580 7.487 14.759 5.649 -1.1129 0.4643 1.0635 + 6PII C80 1581 7.490 14.936 5.532 0.5354 -0.2167 -0.2470 + 6PII H801 1582 7.462 14.978 5.434 -0.7758 1.5040 0.8681 + 6PII C81 1583 7.589 15.005 5.590 0.0595 -0.2647 0.6127 + 6PII C810 1584 7.631 15.135 5.528 -0.2470 -0.4692 -0.0100 + 6PII H810 1585 7.549 15.174 5.463 -0.2026 0.3294 0.4186 + 6PII H811 1586 7.656 15.224 5.590 -1.5139 0.1895 -0.4263 + 6PII H812 1587 7.712 15.112 5.455 -0.2823 2.1228 -0.8818 + 6PII C82 1588 7.649 14.969 5.724 -0.2644 0.2068 0.8845 + 6PII H821 1589 7.639 14.859 5.733 -0.8571 0.1910 0.1461 + 6PII H822 1590 7.575 15.006 5.797 -0.0617 1.4651 0.4523 + 6PII C83 1591 7.796 15.006 5.748 0.1914 -0.7825 -0.3794 + 6PII H831 1592 7.792 15.116 5.736 1.4603 -0.8580 -1.5875 + 6PII H832 1593 7.845 14.953 5.663 2.5821 2.4992 -1.0409 + 6PII C84 1594 7.866 14.975 5.876 0.0629 0.2420 -0.0571 + 6PII H841 1595 7.801 14.924 5.950 -0.9794 0.3837 -0.8829 + 6PII C85 1596 7.994 15.002 5.905 0.1755 -0.3737 0.0382 + 6PII C850 1597 8.085 15.046 5.793 -0.3787 0.5180 -0.0556 + 6PII H850 1598 8.085 15.157 5.793 -0.1529 0.5233 0.0738 + 6PII H851 1599 8.187 15.016 5.826 0.0857 1.4053 -0.6942 + 6PII H852 1600 8.050 15.015 5.692 -0.4645 1.0581 -0.1905 + 6PII C86 1601 8.059 14.969 6.036 0.1447 0.0029 0.1561 + 6PII H861 1602 8.001 14.891 6.091 -1.1902 0.1515 -1.0477 + 6PII H862 1603 8.157 14.925 6.009 0.1730 -0.6883 1.4057 + 6PII C87 1604 8.068 15.094 6.123 0.7646 0.0440 0.0408 + 6PII H871 1605 7.972 15.146 6.143 0.1724 -2.1455 2.9583 + 6PII H872 1606 8.139 15.162 6.070 -1.1813 1.3003 -0.9433 + 6PII C88 1607 8.129 15.033 6.247 -0.1346 0.0135 0.4682 + 6PII H881 1608 8.051 14.974 6.297 -2.9555 1.3493 -2.2243 + 6PII C89 1609 8.251 15.048 6.298 -0.2308 0.1605 0.6504 + 6PII C890 1610 8.357 15.135 6.236 0.2560 -0.4978 0.5657 + 6PII H890 1611 8.380 15.229 6.292 -0.4492 0.3632 -0.5934 + 6PII H891 1612 8.332 15.170 6.134 0.4397 -0.5120 0.5142 + 6PII H892 1613 8.455 15.083 6.227 -0.4169 -2.0313 2.1427 + 6PII C90 1614 8.279 14.976 6.427 -0.0167 -0.5039 0.2360 + 6PII H901 1615 8.192 14.923 6.470 1.2632 -1.9473 1.0636 + 6PII H902 1616 8.353 14.894 6.417 0.2840 -0.2365 0.2501 + 6PII C91 1617 8.329 15.082 6.525 -0.5324 -0.2575 0.2350 + 6PII H911 1618 8.255 15.165 6.530 1.2449 1.4250 -1.0660 + 6PII H912 1619 8.422 15.128 6.485 -1.5256 2.2961 0.8328 + 6PII C92 1620 8.343 15.030 6.666 -0.2304 0.0242 0.3088 + 6PII H921 1621 8.273 14.955 6.705 0.4409 -0.4596 0.5729 + 6PII C93 1622 8.433 15.082 6.751 0.2986 -0.0988 -0.1704 + 6PII C94 1623 8.537 15.186 6.721 -0.0708 0.3993 0.2703 + 6PII H940 1624 8.638 15.163 6.761 0.5937 1.2453 -0.9333 + 6PII H941 1625 8.508 15.284 6.766 0.9681 1.2501 -0.8994 + 6PII H942 1626 8.556 15.208 6.614 -0.4202 0.8883 0.3067 + 6PII C95 1627 8.447 15.010 6.883 0.2687 -0.0797 -0.1618 + 6PII H950 1628 8.414 15.085 6.959 0.0484 0.5921 -0.9091 + 6PII H951 1629 8.547 14.973 6.913 0.9582 1.3240 -0.6941 + 6PII H952 1630 8.368 14.935 6.902 -0.1414 0.0402 -1.3836 + 6PII N1 1631 4.507 14.732 7.854 -0.4455 0.3970 -0.2160 + 6PII HN1 1632 4.532 14.776 7.768 2.6843 -0.0162 0.4416 + 6PII CA1 1633 4.408 14.630 7.846 -0.0422 0.0407 -0.6323 + 6PII HA1 1634 4.350 14.624 7.937 -0.5195 -0.0286 -0.9391 + 6PII CB1 1635 4.317 14.668 7.728 0.3853 -0.1716 -1.0349 + 6PII HB1 1636 4.360 14.659 7.626 -0.1748 0.9014 -1.3647 + 6PII HB2 1637 4.283 14.772 7.749 2.6398 0.3460 0.0065 + 6PII HB3 1638 4.229 14.600 7.733 1.5051 -1.4159 1.6797 + 6PII C1 1639 4.455 14.488 7.841 0.1451 0.0880 -0.1595 + 6PII O1 1640 4.384 14.393 7.809 0.3158 -0.0825 -0.0569 + 6PII CD1 1641 4.633 14.315 8.063 0.0383 0.1676 0.0469 + 6PII OE1 1642 4.517 14.286 8.103 0.3397 -0.0105 0.7909 + 6PII OE2 1643 4.732 14.310 8.140 -0.3287 0.2128 0.5100 + 6PII N2 1644 4.584 14.471 7.874 0.0998 0.0277 -0.0204 + 6PII HN2 1645 4.635 14.556 7.884 2.1455 -1.0150 -1.3193 + 6PII CA2 1646 4.649 14.350 7.915 0.1215 0.0614 0.0208 + 6PII HA2 1647 4.757 14.373 7.908 0.1489 0.8902 2.7310 + 6PII CB2 1648 4.630 14.239 7.811 -0.1347 -0.0503 0.1898 + 6PII HB11 1649 4.658 14.274 7.710 -0.3891 -1.0324 -0.2243 + 6PII HB21 1650 4.523 14.210 7.809 0.2683 -1.5740 0.2083 + 6PII CG1 1651 4.716 14.116 7.843 0.0132 -0.0133 -0.0727 + 6PII HG11 1652 4.644 14.033 7.863 -0.9399 1.1577 1.3281 + 6PII HG21 1653 4.775 14.128 7.936 -1.4510 0.4207 0.8137 + 6PII C2 1654 4.808 14.069 7.736 0.4358 -0.2422 0.3935 + 6PII O2 1655 4.867 14.147 7.661 -0.2892 -0.1082 -0.0420 + 6PII N3 1656 4.830 13.937 7.744 -0.2834 -0.3911 0.0608 + 6PII HN3 1657 4.757 13.891 7.794 0.0874 -0.7137 0.3019 + 6PII CA3 1658 4.962 13.882 7.754 -0.3288 -0.6098 -0.5838 + 6PII HA3 1659 5.004 13.941 7.833 -0.5616 -0.4504 -0.5885 + 6PII CB3 1660 5.038 13.885 7.620 0.1735 -0.2988 -0.2916 + 6PII HB13 1661 4.966 13.849 7.543 0.5802 2.0240 -1.7647 + 6PII HB23 1662 5.057 13.992 7.596 0.9787 -0.6534 -1.2449 + 6PII CG2 1663 5.175 13.817 7.614 0.2002 -0.2810 -0.0642 + 6PII HG12 1664 5.219 13.851 7.518 0.0794 0.5969 0.1907 + 6PII HG22 1665 5.165 13.706 7.608 2.5872 -0.4834 -0.0689 + 6PII CD2 1666 5.270 13.851 7.728 0.4604 -0.2256 -0.2963 + 6PII HD12 1667 5.235 13.945 7.774 -3.0344 -1.4133 -0.5325 + 6PII HD22 1668 5.366 13.882 7.681 -0.2995 0.0039 -1.7151 + 6PII CE 1669 5.296 13.739 7.829 -0.6274 -0.0645 0.1716 + 6PII HE1 1670 5.374 13.667 7.796 -0.0221 0.4523 0.4792 + 6PII HE2 1671 5.203 13.682 7.845 -0.0237 -0.5156 2.1097 + 6PII NZ 1672 5.344 13.788 7.960 -0.7397 -0.2404 0.2773 + 6PII HZ1 1673 5.435 13.837 7.953 -0.9027 0.3021 1.8488 + 6PII HZ2 1674 5.365 13.703 8.016 -0.2137 -0.7826 -0.7639 + 6PII HZ3 1675 5.287 13.858 8.012 0.0366 -0.0512 0.8935 + 6PII C4 1676 4.955 13.747 7.817 0.7138 -0.2595 0.2945 + 6PII O4 1677 4.961 13.739 7.940 0.1803 -0.5633 0.2993 + 6PII N4 1678 4.948 13.634 7.744 -0.3130 0.0444 -0.0667 + 6PII HN4 1679 4.947 13.663 7.649 1.9663 -0.1849 -0.1813 + 6PII CA4 1680 4.932 13.499 7.789 0.1615 0.1802 0.5275 + 6PII HA4 1681 4.978 13.438 7.713 0.7405 0.6172 0.5263 + 6PII CB4 1682 4.781 13.467 7.780 0.1590 0.1807 0.4768 + 6PII HB14 1683 4.748 13.523 7.689 -0.2178 -1.0793 -0.1565 + 6PII HB24 1684 4.755 13.361 7.762 -1.0822 1.1858 -3.7764 + 6PII HB34 1685 4.722 13.505 7.866 -1.2186 -0.5080 -0.1770 + 6PII C5 1686 5.000 13.453 7.913 0.0181 -0.0532 0.5210 + 6PII O5 1687 5.104 13.388 7.906 -0.2315 -0.3025 -0.7586 + 6PII N5 1688 4.936 13.476 8.029 0.0618 0.8770 0.3590 + 6PII HN5 1689 4.851 13.527 8.020 -1.1513 -1.1702 0.2813 + 6PII CA5 1690 4.993 13.481 8.160 0.5058 -0.1883 0.2024 + 6PII HA5 1691 4.917 13.527 8.221 -0.3993 0.7865 -1.6832 + 6PII CB5 1692 5.108 13.581 8.179 0.6633 -0.3666 0.1742 + 6PII HB15 1693 5.184 13.567 8.099 0.2407 -0.4489 -0.2191 + 6PII HB25 1694 5.072 13.686 8.169 -1.7080 -1.1146 0.9385 + 6PII HB35 1695 5.160 13.565 8.276 -0.4705 -1.6988 0.5680 + 6PII C6 1696 5.012 13.342 8.221 -0.1732 -0.1788 0.4457 + 6PII OT1 1697 5.122 13.281 8.222 0.2060 0.5027 -0.1965 + 6PII OT2 1698 4.912 13.298 8.284 -0.2784 -0.2660 0.2108 + 7PII C13 1699 1.932 4.747 2.580 0.5339 -0.2676 -0.1077 + 7PII H13 1700 1.897 4.826 2.650 -1.1797 -1.5834 0.5361 + 7PII O13 1701 1.859 4.746 2.459 0.1855 0.5065 0.1000 + 7PII HO13 1702 1.886 4.681 2.394 -0.3885 -0.4577 0.8309 + 7PII C14 1703 1.910 4.615 2.645 0.2348 -0.1547 0.0248 + 7PII H14 1704 1.949 4.537 2.577 0.1150 -0.0639 -0.1485 + 7PII O14 1705 1.773 4.588 2.666 0.1880 0.1724 0.1385 + 7PII HO14 1706 1.732 4.661 2.713 -1.1893 -1.2728 1.2028 + 7PII C16 1707 2.003 4.469 2.827 0.1546 -0.2053 0.2359 + 7PII H161 1708 2.021 4.399 2.743 -1.5012 -1.3640 0.8405 + 7PII H162 1709 2.091 4.468 2.895 -1.0455 0.8739 1.7997 + 7PII O16 1710 1.896 4.433 2.914 -0.2033 0.6744 0.1564 + 7PII HO16 1711 1.841 4.368 2.870 -0.2554 0.2094 0.9200 + 7PII C12 1712 2.076 4.772 2.556 0.4695 0.2440 0.0368 + 7PII H12 1713 2.117 4.683 2.502 1.1567 0.8278 -0.3913 + 7PII N17 1714 2.109 4.879 2.468 1.0752 -0.0399 -0.0863 + 7PII H17 1715 2.156 4.851 2.384 -1.1826 0.6296 -1.6038 + 7PII C18 1716 2.067 5.007 2.477 0.1616 -0.3472 0.0925 + 7PII O18 1717 1.995 5.059 2.562 0.0404 0.2354 -0.3750 + 7PII C19 1718 2.136 5.096 2.375 -0.4950 0.2364 0.1686 + 7PII H191 1719 2.154 5.193 2.425 0.4250 0.0450 0.1984 + 7PII H192 1720 2.224 5.043 2.333 0.0543 1.9087 -0.8285 + 7PII H193 1721 2.061 5.115 2.294 1.0388 0.2573 -1.2495 + 7PII C11 1722 2.147 4.777 2.685 0.2445 -0.2536 0.1828 + 7PII H11 1723 2.111 4.858 2.752 -0.8792 0.9471 -1.8769 + 7PII O15 1724 2.128 4.650 2.747 -0.3064 0.1691 0.8684 + 7PII C15 1725 1.994 4.606 2.769 -0.2716 -0.1804 0.3678 + 7PII H15 1726 1.951 4.675 2.844 -0.7779 0.7358 -0.7501 + 7PII O24 1727 2.280 4.795 2.646 0.0981 0.0124 -0.1944 + 7PII C24 1728 2.379 4.720 2.714 0.1310 -0.0310 -0.2953 + 7PII H24 1729 2.340 4.617 2.702 -1.2731 0.5183 -0.4998 + 7PII C26 1730 2.429 4.620 2.940 -0.5403 0.3127 0.4333 + 7PII H261 1731 2.392 4.531 2.884 1.8256 0.7704 -1.8981 + 7PII H262 1732 2.539 4.609 2.940 -0.5528 0.1825 0.6007 + 7PII O26 1733 2.379 4.620 3.073 -0.1879 0.2984 0.5625 + 7PII HO26 1734 2.454 4.666 3.111 0.9863 -0.7103 -0.4862 + 7PII C22 1735 2.600 4.841 2.721 -0.2881 0.3505 0.2413 + 7PII H22 1736 2.670 4.775 2.777 -1.0980 -0.8349 -0.1309 + 7PII N27 1737 2.671 4.937 2.643 -0.1384 0.0602 0.0167 + 7PII H27 1738 2.629 5.027 2.640 2.9642 1.4859 -0.4882 + 7PII C28 1739 2.782 4.927 2.567 0.2064 0.1273 0.5058 + 7PII O28 1740 2.816 5.021 2.496 0.1315 -0.1614 0.0927 + 7PII C29 1741 2.868 4.802 2.576 0.1317 0.0695 0.3720 + 7PII H291 1742 2.964 4.808 2.631 0.0432 0.1901 0.5137 + 7PII H292 1743 2.814 4.725 2.636 -0.3693 0.4944 0.4683 + 7PII H293 1744 2.899 4.759 2.479 4.1432 0.0584 1.6529 + 7PII C23 1745 2.508 4.751 2.648 0.1409 0.2270 -0.1528 + 7PII H23 1746 2.501 4.797 2.548 0.5788 0.5050 -0.0509 + 7PII O23 1747 2.574 4.627 2.632 0.3187 0.2615 0.3175 + 7PII C31 1748 2.534 4.541 2.526 -0.1666 0.4361 0.3570 + 7PII H31 1749 2.621 4.545 2.458 -0.9497 -0.7455 -0.7256 + 7PII C32 1750 2.414 4.588 2.441 0.3181 0.0239 -0.5496 + 7PII H321 1751 2.319 4.615 2.490 0.7128 -2.8389 1.8247 + 7PII H322 1752 2.388 4.519 2.358 -0.5282 -1.0633 0.6154 + 7PII H323 1753 2.447 4.687 2.403 1.2988 1.5943 4.2182 + 7PII C 1754 2.532 4.400 2.575 -0.1534 0.2996 -0.0263 + 7PII O33 1755 2.630 4.339 2.619 -0.5518 -0.1591 0.2266 + 7PII C25 1756 2.377 4.737 2.863 0.1802 0.1446 -0.3132 + 7PII H25 1757 2.272 4.759 2.893 0.0254 1.0455 -1.5197 + 7PII O25 1758 2.453 4.848 2.911 0.2612 -0.4880 1.0224 + 7PII C21 1759 2.530 4.926 2.819 -0.5263 -0.2327 0.5830 + 7PII H21 1760 2.608 4.965 2.888 0.3746 0.0329 -0.5974 + 7PII O41 1761 2.458 5.033 2.758 -0.2873 -0.3789 0.0483 + 7PII O42 1762 2.338 5.256 2.813 0.1000 -0.0286 -0.0704 + 7PII O43 1763 2.228 5.046 2.885 -0.0295 -0.4979 -0.8754 + 7PII P44 1764 2.360 5.116 2.866 -0.1425 -0.0619 -0.0643 + 7PII O45 1765 2.452 5.125 3.006 0.1802 0.3388 -0.3008 + 7PII O46 1766 2.461 5.343 3.149 0.0412 0.1905 -0.1807 + 7PII O47 1767 2.254 5.190 3.153 0.2740 -0.1320 0.1680 + 7PII P48 1768 2.404 5.203 3.146 0.2377 0.1125 -0.1553 + 7PII O49 1769 2.466 5.100 3.258 0.3668 0.3618 0.0014 + 7PII C51 1770 2.485 5.151 3.391 0.1824 0.0848 0.1344 + 7PII H511 1771 2.488 5.060 3.454 -1.0428 0.1082 0.2459 + 7PII H512 1772 2.393 5.205 3.422 -0.8636 -2.0807 0.8252 + 7PII C52 1773 2.601 5.246 3.397 0.0661 0.2379 -0.0302 + 7PII H521 1774 2.616 5.322 3.319 -0.1453 -0.4370 -0.7380 + 7PII C53 1775 2.707 5.237 3.479 0.3173 -0.3002 -0.4118 + 7PII C530 1776 2.825 5.327 3.451 0.2977 -0.3409 -0.6398 + 7PII H530 1777 2.915 5.262 3.448 0.0485 -0.8880 2.9009 + 7PII H531 1778 2.832 5.397 3.537 2.1404 -1.7442 0.3610 + 7PII H532 1779 2.820 5.380 3.354 0.1538 0.7317 -0.0441 + 7PII C54 1780 2.705 5.137 3.590 0.0358 0.1635 -0.0015 + 7PII H541 1781 2.790 5.069 3.568 -0.5824 -0.1471 -1.4483 + 7PII H542 1782 2.614 5.072 3.590 -2.0259 3.0478 -0.6493 + 7PII C55 1783 2.721 5.200 3.729 -0.1310 0.2632 -0.0239 + 7PII H551 1784 2.651 5.285 3.739 0.8255 1.4698 -3.4421 + 7PII H552 1785 2.826 5.237 3.727 0.0013 -0.0167 1.7223 + 7PII C56 1786 2.701 5.097 3.836 -0.1720 0.2020 -0.0901 + 7PII H561 1787 2.697 4.993 3.801 0.5045 -0.5231 1.9393 + 7PII C57 1788 2.704 5.123 3.968 -0.7595 0.3351 -0.0996 + 7PII C570 1789 2.688 5.005 4.061 -0.6593 0.1301 -0.3354 + 7PII H570 1790 2.674 4.909 4.007 -1.6680 -1.0742 2.0684 + 7PII H571 1791 2.593 5.024 4.115 0.0335 0.3019 0.8163 + 7PII H572 1792 2.770 5.003 4.135 -0.4747 -1.2369 -0.5821 + 7PII C58 1793 2.732 5.256 4.030 -0.5385 0.3066 -0.1358 + 7PII H581 1794 2.831 5.241 4.077 -1.8096 -0.4572 2.3320 + 7PII H582 1795 2.761 5.334 3.956 -0.3725 0.5683 0.1957 + 7PII C59 1796 2.620 5.312 4.118 -0.1560 -0.4023 0.7912 + 7PII H591 1797 2.594 5.232 4.191 -3.0564 -0.3729 -0.1884 + 7PII H592 1798 2.526 5.328 4.060 0.7896 -1.0742 -0.9083 + 7PII C60 1799 2.648 5.428 4.210 0.1902 0.0819 0.0796 + 7PII H601 1800 2.754 5.453 4.222 0.1132 -0.2845 1.4643 + 7PII C61 1801 2.563 5.498 4.287 -0.2437 -0.4194 0.0532 + 7PII C610 1802 2.611 5.614 4.371 -1.0084 0.1725 -0.3247 + 7PII H610 1803 2.639 5.700 4.306 -0.9017 -0.3988 -1.0462 + 7PII H611 1804 2.527 5.642 4.438 -1.2000 -0.7426 -0.1779 + 7PII H612 1805 2.702 5.589 4.429 -1.0543 -0.4182 -0.5054 + 7PII C62 1806 2.419 5.458 4.294 -0.2982 -0.1970 0.2262 + 7PII H621 1807 2.401 5.362 4.240 -0.0513 -0.5540 0.7730 + 7PII H622 1808 2.371 5.530 4.225 0.0958 0.3375 0.5246 + 7PII C63 1809 2.338 5.461 4.424 0.0141 0.3981 0.4042 + 7PII H631 1810 2.396 5.397 4.493 -0.3290 0.0446 0.3609 + 7PII H632 1811 2.326 5.564 4.464 1.9220 0.6394 0.3935 + 7PII C64 1812 2.202 5.401 4.403 -0.3365 1.0246 0.8964 + 7PII H641 1813 2.163 5.413 4.301 -0.2305 1.5390 0.9143 + 7PII C65 1814 2.119 5.361 4.500 -0.5540 0.3421 0.4275 + 7PII C650 1815 1.989 5.306 4.450 -0.3782 0.4424 -0.1413 + 7PII H650 1816 1.999 5.262 4.348 1.0343 1.5416 -0.4657 + 7PII H651 1817 1.897 5.367 4.463 -1.2364 -0.5388 -1.4837 + 7PII H652 1818 1.982 5.210 4.506 -0.7593 -0.0330 -0.9941 + 7PII C66 1819 2.167 5.355 4.643 0.0562 -1.0987 0.1613 + 7PII H661 1820 2.233 5.265 4.643 0.5287 -0.7525 -0.6220 + 7PII H662 1821 2.231 5.440 4.672 0.0486 -0.5235 -1.5094 + 7PII C67 1822 2.059 5.330 4.748 -0.3870 0.4029 0.0562 + 7PII H671 1823 1.977 5.405 4.739 -0.0675 0.6865 -0.4674 + 7PII H672 1824 2.017 5.229 4.726 -0.0755 0.2662 0.0955 + 7PII C68 1825 2.108 5.335 4.889 0.0414 -0.0031 -0.0815 + 7PII H681 1826 2.218 5.335 4.895 0.0673 0.3025 -0.6422 + 7PII C69 1827 2.034 5.323 5.000 0.2710 0.0067 0.0739 + 7PII C690 1828 2.095 5.342 5.137 -0.0981 0.2690 0.2011 + 7PII H690 1829 2.052 5.427 5.193 -0.4563 0.9365 -1.0723 + 7PII H691 1830 2.206 5.348 5.131 -0.1321 1.3215 0.8304 + 7PII H692 1831 2.076 5.255 5.203 -2.2117 0.5812 0.0005 + 7PII C70 1832 1.885 5.314 4.985 0.2989 -0.2200 -0.0763 + 7PII H701 1833 1.863 5.423 4.978 1.2165 -0.0124 0.2391 + 7PII H702 1834 1.846 5.280 4.887 -0.5305 0.8456 -0.1173 + 7PII C71 1835 1.796 5.253 5.094 -0.1116 -0.6179 -0.6402 + 7PII H711 1836 1.694 5.286 5.063 -1.1429 -1.0733 2.2401 + 7PII H712 1837 1.797 5.303 5.193 -2.0121 -0.6530 -0.5850 + 7PII C72 1838 1.794 5.104 5.110 0.0535 -0.5090 0.3840 + 7PII H721 1839 1.861 5.054 5.039 0.1511 -0.1993 0.2555 + 7PII C73 1840 1.720 5.031 5.195 -0.4251 -0.6025 -0.1128 + 7PII C730 1841 1.626 5.096 5.293 0.4503 0.1336 0.2450 + 7PII H730 1842 1.523 5.056 5.279 -0.1374 1.5715 0.4316 + 7PII H731 1843 1.656 5.078 5.398 -0.5640 -0.7419 0.3827 + 7PII H732 1844 1.618 5.204 5.270 0.5733 -0.2008 -1.4094 + 7PII C74 1845 1.718 4.881 5.201 -0.2459 -0.5938 0.1772 + 7PII H741 1846 1.639 4.855 5.274 0.4002 -1.1901 0.6769 + 7PII H742 1847 1.685 4.836 5.105 0.1619 0.4970 -0.4782 + 7PII C75 1848 1.854 4.816 5.231 0.0989 -0.0605 -0.2219 + 7PII H751 1849 1.836 4.708 5.216 -3.6413 0.5450 -0.2442 + 7PII H752 1850 1.919 4.859 5.153 0.8339 -0.5064 0.1470 + 7PII C76 1851 1.909 4.852 5.366 -0.3528 0.0786 -0.0716 + 7PII H761 1852 1.878 4.949 5.408 0.3457 -0.4809 1.7922 + 7PII C77 1853 1.996 4.778 5.437 -0.0354 0.4205 -0.1080 + 7PII C770 1854 2.024 4.811 5.581 -0.1299 0.6639 -0.1478 + 7PII H770 1855 2.133 4.810 5.602 0.2734 -1.3034 -2.3032 + 7PII H771 1856 1.982 4.726 5.639 -0.2806 0.4819 -0.5229 + 7PII H772 1857 1.989 4.911 5.616 0.9770 1.1785 -0.4911 + 7PII C78 1858 2.052 4.648 5.385 -0.5022 -0.0995 0.6617 + 7PII H781 1859 2.039 4.653 5.275 1.1394 1.4732 0.5274 + 7PII H782 1860 2.162 4.657 5.382 -0.5834 0.6601 -0.3412 + 7PII C79 1861 1.994 4.521 5.447 -0.5443 -0.4338 -0.0857 + 7PII H791 1862 1.888 4.531 5.416 -0.3067 -0.6077 -0.9751 + 7PII H792 1863 1.986 4.520 5.557 1.2840 -0.0799 0.0638 + 7PII C80 1864 2.037 4.393 5.379 -0.3382 -0.1365 -0.5167 + 7PII H801 1865 2.001 4.373 5.278 0.0278 0.2427 -0.7250 + 7PII C81 1866 2.119 4.307 5.440 -0.4491 0.0948 -0.0344 + 7PII C810 1867 2.186 4.338 5.571 -0.6091 0.0136 0.0643 + 7PII H810 1868 2.161 4.433 5.623 1.7749 -0.4544 2.0825 + 7PII H811 1869 2.296 4.337 5.557 -0.8191 0.3232 -1.6191 + 7PII H812 1870 2.146 4.261 5.640 -0.9745 0.0336 -0.1187 + 7PII C82 1871 2.159 4.176 5.378 -0.4499 -0.2796 0.7521 + 7PII H821 1872 2.249 4.197 5.316 -0.3244 -1.0675 0.6612 + 7PII H822 1873 2.187 4.107 5.460 -0.0123 0.2189 1.0234 + 7PII C83 1874 2.055 4.097 5.298 -0.0372 -0.4906 0.4239 + 7PII H831 1875 1.965 4.059 5.352 1.9122 -1.8153 2.7545 + 7PII H832 1876 2.013 4.172 5.228 -0.9263 -1.7106 -0.3649 + 7PII C84 1877 2.109 3.979 5.222 -0.1256 0.0012 -0.3997 + 7PII H841 1878 2.201 3.934 5.261 0.0114 2.4025 2.0643 + 7PII C85 1879 2.058 3.940 5.104 -0.0607 -0.4898 -0.2694 + 7PII C850 1880 1.935 4.004 5.045 -0.0625 0.1689 0.4560 + 7PII H850 1881 1.871 3.919 5.013 -0.2662 -0.0160 1.3480 + 7PII H851 1882 1.878 4.069 5.115 0.1325 1.1616 -0.3116 + 7PII H852 1883 1.952 4.057 4.950 -0.3928 -0.6293 -0.0466 + 7PII C86 1884 2.136 3.839 5.025 0.7829 -0.1851 0.1710 + 7PII H861 1885 2.132 3.879 4.921 0.7408 1.1732 0.6904 + 7PII H862 1886 2.244 3.836 5.051 0.8063 0.5591 0.1574 + 7PII C87 1887 2.085 3.695 5.039 -0.1320 0.1212 -0.0073 + 7PII H871 1888 1.979 3.695 5.006 -0.1662 -0.5518 0.0936 + 7PII H872 1889 2.074 3.652 5.141 0.0513 0.4223 0.1376 + 7PII C88 1890 2.161 3.590 4.964 -0.0640 -0.1658 0.4641 + 7PII H881 1891 2.124 3.559 4.865 0.4742 0.1817 0.1503 + 7PII C89 1892 2.269 3.525 5.010 0.1727 0.0160 0.1674 + 7PII C890 1893 2.319 3.416 4.919 -0.1905 0.7534 -0.9203 + 7PII H890 1894 2.421 3.438 4.879 -0.3763 -0.2332 -1.9137 + 7PII H891 1895 2.255 3.393 4.831 -1.8595 0.3609 0.3923 + 7PII H892 1896 2.326 3.317 4.969 -2.4307 -0.6546 -3.3788 + 7PII C90 1897 2.335 3.553 5.142 0.0404 0.3652 0.1578 + 7PII H901 1898 2.286 3.629 5.206 -1.2575 -0.7316 0.4661 + 7PII H902 1899 2.342 3.458 5.199 0.1011 2.1021 3.0553 + 7PII C91 1900 2.482 3.590 5.115 0.2290 -0.3509 0.2089 + 7PII H911 1901 2.544 3.506 5.077 -2.2713 -1.9389 -0.4639 + 7PII H912 1902 2.496 3.665 5.034 -2.5874 -1.5146 -1.3731 + 7PII C92 1903 2.531 3.655 5.241 -0.0494 0.0439 0.1103 + 7PII H921 1904 2.506 3.762 5.249 -0.4605 -0.0993 0.7430 + 7PII C93 1905 2.602 3.604 5.342 -0.3005 -0.3492 0.0892 + 7PII C94 1906 2.639 3.458 5.342 0.1572 -0.2363 -0.0513 + 7PII H940 1907 2.640 3.416 5.239 0.1813 -0.5693 0.0831 + 7PII H941 1908 2.558 3.402 5.393 0.7215 -0.3522 0.7089 + 7PII H942 1909 2.738 3.431 5.385 -0.8567 -1.0691 1.7545 + 7PII C95 1910 2.639 3.699 5.452 -0.8803 0.2283 -0.2175 + 7PII H950 1911 2.584 3.796 5.447 -0.8570 0.2881 0.6876 + 7PII H951 1912 2.748 3.711 5.467 -0.6112 -0.1132 -1.8702 + 7PII H952 1913 2.604 3.649 5.545 0.2134 0.6573 0.4273 + 7PII N1 1914 2.413 4.338 2.581 0.1518 -0.2482 0.4004 + 7PII HN1 1915 2.330 4.385 2.554 -0.2937 -1.5570 -0.4896 + 7PII CA1 1916 2.393 4.214 2.649 0.0122 -0.1256 0.5872 + 7PII HA1 1917 2.388 4.231 2.755 5.0352 -0.8673 0.9712 + 7PII CB1 1918 2.249 4.173 2.611 0.2531 0.2289 -0.7118 + 7PII HB1 1919 2.240 4.168 2.501 0.2916 1.4729 -0.7798 + 7PII HB2 1920 2.211 4.081 2.659 -0.3666 0.6346 -0.4256 + 7PII HB3 1921 2.169 4.245 2.637 -2.2396 -3.6954 2.5121 + 7PII C1 1922 2.478 4.094 2.623 0.1302 0.1155 -0.1320 + 7PII O1 1923 2.505 4.018 2.716 0.2608 -0.0195 -0.2760 + 7PII CD1 1924 2.506 3.893 2.323 -0.4571 0.2106 -0.1719 + 7PII OE1 1925 2.452 3.779 2.309 -0.2207 0.1271 -0.4013 + 7PII OE2 1926 2.493 3.972 2.226 -0.0292 0.2935 -0.1599 + 7PII N2 1927 2.515 4.070 2.496 0.5660 0.6760 -0.1099 + 7PII HN2 1928 2.498 4.136 2.423 0.6523 -1.1738 -1.8272 + 7PII CA2 1929 2.573 3.949 2.448 -0.3126 0.3318 -0.3032 + 7PII HA2 1930 2.574 3.870 2.526 -2.8509 3.1615 2.5895 + 7PII CB2 1931 2.724 3.968 2.424 -0.2839 -0.4438 -0.7447 + 7PII HB11 1932 2.770 4.002 2.519 -0.1553 -0.1955 -0.8984 + 7PII HB21 1933 2.733 4.055 2.357 0.2069 -1.1439 -1.5921 + 7PII CG1 1934 2.801 3.847 2.372 0.6149 -0.3288 0.3254 + 7PII HG11 1935 2.800 3.768 2.451 -3.8816 -0.4763 0.1410 + 7PII HG21 1936 2.758 3.788 2.289 0.4309 0.7207 -0.3135 + 7PII C2 1937 2.938 3.882 2.323 0.6207 -0.0733 0.5257 + 7PII O2 1938 2.994 3.808 2.243 0.6232 0.2847 0.1970 + 7PII N3 1939 2.997 3.995 2.364 0.2010 0.2709 0.1740 + 7PII HN3 1940 2.966 4.050 2.442 -0.8410 0.4526 -0.3698 + 7PII CA3 1941 3.083 4.073 2.281 0.4281 -0.2626 -0.0885 + 7PII HA3 1942 3.156 4.000 2.247 -0.3250 -1.4319 0.7813 + 7PII CB3 1943 3.157 4.176 2.368 0.1640 -0.6348 0.5743 + 7PII HB13 1944 3.221 4.250 2.316 0.6157 -0.9359 0.6992 + 7PII HB23 1945 3.206 4.102 2.435 1.4915 -0.6508 -0.3994 + 7PII CG2 1946 3.086 4.268 2.467 0.5414 0.3822 -0.1012 + 7PII HG12 1947 3.030 4.197 2.531 2.4024 -1.2373 -0.2491 + 7PII HG22 1948 3.167 4.324 2.519 -1.0520 0.5486 2.2354 + 7PII CD2 1949 2.986 4.365 2.404 -0.3453 -0.3779 0.1283 + 7PII HD12 1950 3.040 4.411 2.318 -0.0344 -0.0167 0.5156 + 7PII HD22 1951 2.898 4.307 2.372 -0.1395 -0.0760 -1.0013 + 7PII CE 1952 2.939 4.474 2.500 -0.0594 0.0619 -0.2217 + 7PII HE1 1953 3.020 4.541 2.538 1.4525 -2.2085 0.5905 + 7PII HE2 1954 2.865 4.542 2.454 -0.0044 2.2909 2.9100 + 7PII NZ 1955 2.877 4.420 2.623 0.0854 0.3304 -0.0264 + 7PII HZ1 1956 2.930 4.333 2.645 -1.1727 -0.0413 1.6105 + 7PII HZ2 1957 2.896 4.488 2.699 1.0365 0.8920 -0.7646 + 7PII HZ3 1958 2.777 4.394 2.619 0.7711 -2.3777 -0.0437 + 7PII C4 1959 3.025 4.129 2.156 -0.3227 -0.6735 0.0781 + 7PII O4 1960 2.904 4.116 2.140 -0.4031 0.0654 0.0789 + 7PII N4 1961 3.110 4.191 2.072 -0.4434 -0.2953 0.2273 + 7PII HN4 1962 3.200 4.218 2.106 -0.5108 -0.9623 0.9315 + 7PII CA4 1963 3.062 4.252 1.952 0.3829 -0.4891 -0.2030 + 7PII HA4 1964 2.960 4.282 1.970 0.3992 -0.7133 0.2771 + 7PII CB4 1965 3.066 4.147 1.840 0.1202 -0.4606 -0.2407 + 7PII HB14 1966 3.025 4.051 1.877 -3.0643 0.9687 -0.0023 + 7PII HB24 1967 3.021 4.180 1.743 -0.5644 -0.3257 0.1276 + 7PII HB34 1968 3.167 4.113 1.808 -0.2923 -0.1791 -1.8664 + 7PII C5 1969 3.132 4.381 1.928 0.1101 -0.3354 -0.1697 + 7PII O5 1970 3.217 4.414 2.011 -0.0147 0.4196 -0.3382 + 7PII N5 1971 3.092 4.457 1.825 0.0938 -0.5350 -0.3124 + 7PII HN5 1972 3.008 4.423 1.783 1.0089 -0.9161 -1.8321 + 7PII CA5 1973 3.148 4.586 1.796 -0.3041 -0.2932 -0.0025 + 7PII HA5 1974 3.110 4.613 1.699 -0.9339 1.5783 0.7586 + 7PII CB5 1975 3.301 4.579 1.787 -0.3134 0.3115 -0.6153 + 7PII HB15 1976 3.328 4.496 1.718 -1.1563 -0.4871 0.0202 + 7PII HB25 1977 3.346 4.565 1.888 0.8672 1.4251 -0.9923 + 7PII HB35 1978 3.342 4.676 1.751 -1.4521 -0.8603 -5.1252 + 7PII C6 1979 3.114 4.702 1.889 -0.3474 0.0997 -0.5071 + 7PII OT1 1980 3.134 4.818 1.844 0.6609 0.0375 -0.2052 + 7PII OT2 1981 3.062 4.678 2.001 -0.4243 0.1680 -0.5283 + 8PII C13 1982 12.114 3.818 8.962 0.3572 -0.0509 -0.0910 + 8PII H13 1983 12.133 3.921 8.999 0.6371 -1.2695 3.1742 + 8PII O13 1984 11.986 3.826 8.904 0.1598 -0.5477 0.2879 + 8PII HO13 1985 11.949 3.911 8.927 -0.4474 -0.5889 -0.5367 + 8PII C14 1986 12.113 3.718 9.071 -0.1613 -0.1232 -0.1637 + 8PII H14 1987 12.053 3.629 9.040 0.3322 -0.3902 -0.3258 + 8PII O14 1988 12.044 3.773 9.181 0.3789 -0.0327 0.1229 + 8PII HO14 1989 12.109 3.829 9.222 0.6582 0.8775 -1.5476 + 8PII C16 1990 12.257 3.565 9.218 0.0562 0.4070 -0.6487 + 8PII H161 1991 12.199 3.599 9.307 -1.1098 -1.0311 -0.8621 + 8PII H162 1992 12.206 3.469 9.195 1.8259 -0.8964 0.8560 + 8PII O16 1993 12.390 3.532 9.252 -0.2387 -0.1395 0.0012 + 8PII HO16 1994 12.450 3.541 9.177 0.2686 0.7035 0.4834 + 8PII C12 1995 12.215 3.779 8.861 0.0938 0.1137 -0.4089 + 8PII H12 1996 12.173 3.798 8.760 1.1434 -1.0462 -1.0639 + 8PII N17 1997 12.336 3.853 8.875 0.0267 0.1957 -0.2171 + 8PII H17 1998 12.410 3.798 8.914 -1.0755 -0.8583 0.3753 + 8PII C18 1999 12.345 3.983 8.842 0.5628 0.2388 0.1002 + 8PII O18 2000 12.244 4.034 8.796 0.4349 -0.1108 -0.0093 + 8PII C19 2001 12.472 4.061 8.873 0.4754 0.1714 0.6445 + 8PII H191 2002 12.475 4.091 8.980 0.2080 2.3349 0.0375 + 8PII H192 2003 12.558 4.003 8.834 0.0680 -0.5207 0.7610 + 8PII H193 2004 12.472 4.158 8.817 2.1304 0.0286 0.4006 + 8PII C11 2005 12.261 3.638 8.870 0.0817 0.1204 -0.2551 + 8PII H11 2006 12.334 3.632 8.786 -1.4578 -2.8467 -1.3787 + 8PII O15 2007 12.320 3.621 8.999 0.0853 -0.0981 -0.2887 + 8PII C15 2008 12.249 3.670 9.112 0.1897 0.5634 -0.5003 + 8PII H15 2009 12.305 3.758 9.151 0.7630 0.3660 -0.8944 + 8PII O24 2010 12.156 3.549 8.849 -0.2715 0.5543 -0.3072 + 8PII C24 2011 12.148 3.486 8.723 0.1197 -0.1515 0.0179 + 8PII H24 2012 12.189 3.560 8.651 -0.4399 -1.3057 -1.4998 + 8PII C26 2013 11.913 3.556 8.710 0.0689 0.2553 -0.4369 + 8PII H261 2014 11.902 3.560 8.820 -1.3853 -2.0040 -0.4860 + 8PII H262 2015 11.817 3.524 8.666 -1.3593 0.3934 2.5774 + 8PII O26 2016 11.958 3.680 8.656 0.4009 0.4927 0.3799 + 8PII HO26 2017 11.954 3.738 8.733 -2.7862 -1.2145 1.5254 + 8PII C22 2018 12.232 3.343 8.559 0.0647 0.3389 0.1367 + 8PII H22 2019 12.257 3.442 8.516 -0.5773 0.4499 0.0162 + 8PII N27 2020 12.328 3.242 8.525 0.2221 0.3321 0.5943 + 8PII H27 2021 12.298 3.147 8.525 -1.1739 0.7720 -0.2780 + 8PII C28 2022 12.458 3.259 8.492 0.1707 -0.2981 0.1051 + 8PII O28 2023 12.525 3.164 8.451 0.0595 -0.0883 -0.5574 + 8PII C29 2024 12.524 3.395 8.507 -0.3143 -0.0094 -0.3682 + 8PII H291 2025 12.495 3.456 8.419 -1.3292 1.4466 0.9844 + 8PII H292 2026 12.634 3.383 8.518 -0.0320 0.5157 -2.4951 + 8PII H293 2027 12.491 3.438 8.604 -0.3778 2.4708 -1.4869 + 8PII C23 2028 12.239 3.371 8.704 0.8928 0.4599 0.0627 + 8PII H23 2029 12.340 3.416 8.719 -0.4100 3.0538 1.2041 + 8PII O23 2030 12.222 3.257 8.786 -0.0156 0.2906 -0.3583 + 8PII C31 2031 12.272 3.268 8.919 -0.1847 0.3387 -0.3034 + 8PII H31 2032 12.278 3.376 8.944 1.1359 0.7745 -2.4303 + 8PII C32 2033 12.412 3.206 8.910 -0.3751 -0.0776 -0.3573 + 8PII H321 2034 12.474 3.230 8.999 -1.3987 0.0523 0.3106 + 8PII H322 2035 12.404 3.097 8.891 4.7464 0.0630 -3.3963 + 8PII H323 2036 12.467 3.231 8.817 0.4567 -0.8269 -0.0734 + 8PII C 2037 12.182 3.200 9.016 0.3227 -0.5768 -0.4742 + 8PII O33 2038 12.059 3.200 9.002 0.1774 0.8434 0.7448 + 8PII C25 2039 12.008 3.443 8.691 0.0644 0.2292 -0.2744 + 8PII H25 2040 11.969 3.365 8.761 0.9641 2.0988 2.3063 + 8PII O25 2041 11.992 3.397 8.557 0.2304 0.1433 -0.2597 + 8PII C21 2042 12.096 3.312 8.509 0.0801 -0.5164 0.5943 + 8PII H21 2043 12.104 3.320 8.399 -2.1352 1.8900 0.5931 + 8PII O41 2044 12.067 3.177 8.546 0.2063 -0.7229 -0.0517 + 8PII O42 2045 11.905 2.981 8.516 -0.2725 0.2367 0.5445 + 8PII O43 2046 11.858 3.196 8.388 -0.0641 0.1537 0.0503 + 8PII P44 2047 11.961 3.100 8.442 -0.2766 -0.1049 -0.0109 + 8PII O45 2048 12.066 3.042 8.325 0.3185 0.9014 0.0158 + 8PII O46 2049 11.989 3.190 8.122 0.0908 0.0265 0.3259 + 8PII O47 2050 11.900 2.950 8.137 -0.4534 0.3658 0.3405 + 8PII P48 2051 12.012 3.047 8.166 -0.0214 -0.0611 0.0950 + 8PII O49 2052 12.146 2.978 8.099 0.1276 0.2626 0.0662 + 8PII C51 2053 12.177 3.007 7.962 0.1549 0.2422 0.0739 + 8PII H511 2054 12.207 3.113 7.954 0.6907 0.1215 0.4359 + 8PII H512 2055 12.100 2.971 7.890 0.4258 1.1953 -0.6845 + 8PII C52 2056 12.298 2.920 7.946 -0.0012 -0.1126 0.8376 + 8PII H521 2057 12.305 2.838 8.020 0.8854 -1.1472 -0.3939 + 8PII C53 2058 12.402 2.922 7.862 -0.6083 0.2403 0.0939 + 8PII C530 2059 12.513 2.822 7.881 -1.1105 -0.3102 0.1206 + 8PII H530 2060 12.497 2.748 7.962 -0.8581 -0.3470 0.1347 + 8PII H531 2061 12.525 2.769 7.784 -2.1421 -0.9923 0.3551 + 8PII H532 2062 12.604 2.877 7.910 -0.9116 -1.1745 1.1358 + 8PII C54 2063 12.432 3.030 7.762 0.3036 0.1522 0.2615 + 8PII H541 2064 12.338 3.089 7.752 0.0524 -0.3525 -0.3985 + 8PII H542 2065 12.513 3.098 7.796 0.2526 -0.5305 1.7359 + 8PII C55 2066 12.471 2.971 7.627 0.6070 0.2447 0.3120 + 8PII H551 2067 12.571 2.922 7.626 0.7468 0.5217 0.1976 + 8PII H552 2068 12.397 2.901 7.583 0.1820 1.7828 -1.3882 + 8PII C56 2069 12.497 3.086 7.535 0.0703 0.2261 0.1330 + 8PII H561 2070 12.500 3.187 7.579 0.8461 1.8293 -3.5841 + 8PII C57 2071 12.524 3.077 7.404 0.8744 -0.4397 0.3452 + 8PII C570 2072 12.562 3.205 7.336 0.2332 -0.3430 0.1592 + 8PII H570 2073 12.647 3.186 7.266 2.2522 3.1633 1.6018 + 8PII H571 2074 12.590 3.292 7.399 -0.7746 0.6647 -0.7644 + 8PII H572 2075 12.476 3.250 7.281 -1.5674 -2.0694 1.5769 + 8PII C58 2076 12.536 2.954 7.318 0.0010 -0.3826 0.1468 + 8PII H581 2077 12.645 2.935 7.315 0.0580 -0.4056 2.0670 + 8PII H582 2078 12.499 2.865 7.374 -1.2417 0.3143 0.4406 + 8PII C59 2079 12.491 2.952 7.172 0.2449 0.1015 0.0683 + 8PII H591 2080 12.517 2.847 7.147 -1.3484 -0.3427 0.2722 + 8PII H592 2081 12.559 3.022 7.118 1.7587 -0.7854 0.8175 + 8PII C60 2082 12.346 2.985 7.154 0.0221 -1.0352 -0.1981 + 8PII H601 2083 12.279 2.974 7.241 1.5877 0.3330 1.1649 + 8PII C61 2084 12.276 2.983 7.040 0.0059 0.2605 -0.2092 + 8PII C610 2085 12.132 3.024 7.058 -0.1539 -0.0967 -0.6760 + 8PII H610 2086 12.061 2.964 6.998 -0.7008 0.1265 -0.2475 + 8PII H611 2087 12.124 3.128 7.020 -0.5426 0.6041 1.3005 + 8PII H612 2088 12.097 3.016 7.164 0.1044 -1.4235 -0.6928 + 8PII C62 2089 12.339 2.967 6.905 -0.8356 -0.5758 -0.5000 + 8PII H621 2090 12.442 2.926 6.915 -0.2384 0.7858 -1.1161 + 8PII H622 2091 12.292 2.881 6.851 -0.4405 -0.9433 -0.2568 + 8PII C63 2092 12.336 3.090 6.814 0.3602 0.0162 0.2685 + 8PII H631 2093 12.409 3.165 6.850 -0.3049 0.3225 0.9796 + 8PII H632 2094 12.230 3.123 6.808 0.9088 1.7964 0.5188 + 8PII C64 2095 12.360 3.054 6.670 -0.2017 0.2623 0.1123 + 8PII H641 2096 12.334 2.951 6.642 -1.2784 0.4228 0.5238 + 8PII C65 2097 12.415 3.141 6.584 0.5764 0.0463 0.4036 + 8PII C650 2098 12.464 3.102 6.447 -0.3711 0.3679 -0.0308 + 8PII H650 2099 12.427 3.187 6.386 -3.0001 -0.2481 0.7279 + 8PII H651 2100 12.429 3.001 6.418 -0.5384 0.4990 -0.2934 + 8PII H652 2101 12.575 3.094 6.440 -0.3062 2.1136 -1.1949 + 8PII C66 2102 12.444 3.280 6.633 0.0119 0.1462 0.4439 + 8PII H661 2103 12.529 3.289 6.704 -1.9793 -1.4973 3.0754 + 8PII H662 2104 12.360 3.309 6.700 0.2935 -2.1925 1.8507 + 8PII C67 2105 12.448 3.387 6.524 0.1028 0.2080 0.5078 + 8PII H671 2106 12.543 3.394 6.467 -0.6961 -1.7093 -1.0929 + 8PII H672 2107 12.369 3.368 6.449 0.0692 0.4708 0.4765 + 8PII C68 2108 12.447 3.529 6.571 0.3675 0.1545 0.6689 + 8PII H681 2109 12.509 3.540 6.662 -0.6924 -0.7936 1.5007 + 8PII C69 2110 12.377 3.637 6.535 -0.0939 -0.2288 0.4324 + 8PII C690 2111 12.394 3.761 6.618 -0.2081 0.2234 -0.2249 + 8PII H690 2112 12.430 3.843 6.552 -0.8725 1.1637 0.5756 + 8PII H691 2113 12.298 3.793 6.665 -0.5154 -0.2335 -0.5443 + 8PII H692 2114 12.476 3.751 6.692 -0.4521 -0.6751 -0.0779 + 8PII C70 2115 12.294 3.651 6.410 0.9457 0.7337 -0.1587 + 8PII H701 2116 12.285 3.557 6.352 1.2924 1.1132 -0.8287 + 8PII H702 2117 12.344 3.724 6.343 -0.6502 1.9790 -0.0116 + 8PII C71 2118 12.150 3.697 6.433 0.6658 -0.1532 -0.1844 + 8PII H711 2119 12.073 3.628 6.474 1.2012 -1.1058 -0.7806 + 8PII H712 2120 12.164 3.773 6.513 1.7468 -0.2516 -0.2816 + 8PII C72 2121 12.106 3.755 6.302 0.7115 -0.3515 -0.2870 + 8PII H721 2122 12.075 3.680 6.227 -0.1160 1.4398 -1.7446 + 8PII C73 2123 12.119 3.878 6.250 -0.1812 -0.0493 0.2205 + 8PII C730 2124 12.183 3.987 6.331 0.2501 -0.3492 0.2911 + 8PII H730 2125 12.272 4.027 6.278 -0.0197 0.3373 0.3309 + 8PII H731 2126 12.222 3.963 6.432 2.3056 1.0133 -0.1742 + 8PII H732 2127 12.108 4.064 6.359 -1.7465 -2.0923 -0.2524 + 8PII C74 2128 12.066 3.911 6.113 0.3981 0.2197 0.0660 + 8PII H741 2129 12.032 3.826 6.051 0.8370 1.1013 -1.3719 + 8PII H742 2130 12.159 3.950 6.065 0.5816 0.1479 0.3621 + 8PII C75 2131 11.949 4.007 6.098 0.1819 -0.0055 0.2784 + 8PII H751 2132 11.940 4.049 5.995 -4.0360 -1.4297 0.0474 + 8PII H752 2133 11.969 4.087 6.173 -1.0803 -0.0676 0.6832 + 8PII C76 2134 11.811 3.954 6.125 0.3246 -0.5048 -0.0247 + 8PII H761 2135 11.780 3.857 6.085 1.0479 -0.7375 -0.0161 + 8PII C77 2136 11.714 4.033 6.174 0.4941 -0.0841 -0.3517 + 8PII C770 2137 11.571 3.985 6.167 0.3519 0.2963 -0.1198 + 8PII H770 2138 11.532 3.959 6.268 1.6784 2.4435 0.9539 + 8PII H771 2139 11.555 3.899 6.099 -1.0158 1.2742 -1.0224 + 8PII H772 2140 11.500 4.061 6.129 -2.9597 -2.6807 0.1738 + 8PII C78 2141 11.722 4.174 6.224 0.4948 -0.2238 0.0558 + 8PII H781 2142 11.807 4.228 6.179 0.7978 -1.6977 -1.1464 + 8PII H782 2143 11.633 4.228 6.186 1.8181 1.2967 -0.8413 + 8PII C79 2144 11.746 4.189 6.375 0.5403 0.4028 -0.0102 + 8PII H791 2145 11.825 4.120 6.412 -0.8703 0.7045 3.5412 + 8PII H792 2146 11.782 4.294 6.387 0.3472 0.4210 0.3597 + 8PII C80 2147 11.623 4.180 6.460 0.7773 0.3400 0.3303 + 8PII H801 2148 11.600 4.074 6.480 1.1034 0.2923 0.4526 + 8PII C81 2149 11.534 4.275 6.492 -0.0656 -0.2687 -0.2118 + 8PII C810 2150 11.546 4.413 6.434 0.4124 -0.1139 0.2421 + 8PII H810 2151 11.625 4.423 6.356 -1.2087 0.6104 -1.3124 + 8PII H811 2152 11.452 4.433 6.378 0.9344 1.5881 -0.0259 + 8PII H812 2153 11.563 4.499 6.502 0.8840 0.0482 -0.0872 + 8PII C82 2154 11.414 4.237 6.574 0.2870 -0.3348 0.2715 + 8PII H821 2155 11.326 4.265 6.514 1.0085 -1.7272 -1.4455 + 8PII H822 2156 11.415 4.129 6.599 -1.1278 -0.5206 -0.5298 + 8PII C83 2157 11.387 4.313 6.704 -0.0014 -0.2128 0.1397 + 8PII H831 2158 11.389 4.423 6.686 -0.8772 -0.5871 -2.2122 + 8PII H832 2159 11.466 4.284 6.777 1.2316 1.7403 -0.4058 + 8PII C84 2160 11.253 4.266 6.752 -0.3441 0.5008 -0.0981 + 8PII H841 2161 11.176 4.284 6.675 -0.6920 -2.5346 -0.4784 + 8PII C85 2162 11.221 4.221 6.874 -0.2159 0.2623 -0.1546 + 8PII C850 2163 11.077 4.185 6.898 -0.4084 0.8561 -0.4213 + 8PII H850 2164 11.019 4.188 6.803 -0.5902 -1.1274 -0.3796 + 8PII H851 2165 11.071 4.094 6.961 2.1451 0.3589 -0.8995 + 8PII H852 2166 11.024 4.256 6.965 -0.7851 -0.3171 0.5236 + 8PII C86 2167 11.320 4.193 6.984 -0.4266 -0.3944 -0.1290 + 8PII H861 2168 11.411 4.256 6.974 -1.2755 0.9861 0.8082 + 8PII H862 2169 11.272 4.233 7.076 -0.1190 1.9107 -0.9679 + 8PII C87 2170 11.366 4.050 7.014 -0.6581 -0.4084 0.1822 + 8PII H871 2171 11.421 4.051 7.110 -0.0989 0.7624 -0.1465 + 8PII H872 2172 11.268 4.002 7.032 -1.5164 1.1333 -0.3394 + 8PII C88 2173 11.453 3.984 6.911 0.2006 -0.2982 0.8351 + 8PII H881 2174 11.440 4.033 6.813 2.8538 0.2523 0.7436 + 8PII C89 2175 11.515 3.866 6.918 -0.7014 -0.8555 -0.5758 + 8PII C890 2176 11.516 3.789 7.048 0.4570 -0.2660 -0.2402 + 8PII H890 2177 11.566 3.690 7.038 1.4595 0.2987 -0.8329 + 8PII H891 2178 11.414 3.770 7.085 0.7173 1.5025 1.4004 + 8PII H892 2179 11.578 3.838 7.127 -0.9908 -0.4001 0.9747 + 8PII C90 2180 11.592 3.804 6.805 0.5688 -0.1963 -0.0641 + 8PII H901 2181 11.693 3.774 6.842 1.3319 0.4195 -1.6417 + 8PII H902 2182 11.543 3.708 6.780 0.5530 0.1933 -1.5252 + 8PII C91 2183 11.603 3.895 6.682 -0.5093 -0.2627 -0.2166 + 8PII H911 2184 11.504 3.934 6.654 0.2089 2.4507 0.9800 + 8PII H912 2185 11.645 3.994 6.708 -3.7068 2.0327 -3.8085 + 8PII C92 2186 11.686 3.835 6.572 -0.2310 0.1129 -0.2068 + 8PII H921 2187 11.793 3.841 6.600 -0.1212 1.4198 -0.8842 + 8PII C93 2188 11.641 3.750 6.480 -0.3647 -0.2754 0.2163 + 8PII C94 2189 11.504 3.688 6.480 -0.6010 0.2264 -0.1516 + 8PII H940 2190 11.448 3.705 6.575 -1.2622 0.7296 -0.6383 + 8PII H941 2191 11.446 3.732 6.397 0.8147 0.6684 -0.9070 + 8PII H942 2192 11.511 3.577 6.479 -1.6314 0.1611 0.0556 + 8PII C95 2193 11.738 3.703 6.374 -0.6442 0.3645 -0.3193 + 8PII H950 2194 11.780 3.603 6.396 0.9160 0.9950 -0.4145 + 8PII H951 2195 11.830 3.763 6.359 -0.7502 -0.0112 -2.5784 + 8PII H952 2196 11.688 3.696 6.274 -1.8198 -0.8881 0.3535 + 8PII N1 2197 12.234 3.157 9.132 0.3656 0.6192 -0.0454 + 8PII HN1 2198 12.333 3.163 9.137 0.3176 0.6485 0.9599 + 8PII CA1 2199 12.157 3.120 9.247 0.2547 0.1061 -0.2929 + 8PII HA1 2200 12.233 3.102 9.321 -0.3957 2.1651 0.8683 + 8PII CB1 2201 12.074 3.240 9.295 -0.1231 -0.1577 -0.2833 + 8PII HB1 2202 12.003 3.285 9.222 0.6211 3.3898 1.1418 + 8PII HB2 2203 12.126 3.324 9.346 -0.4772 0.8087 -1.5190 + 8PII HB3 2204 12.001 3.208 9.371 -0.6076 0.7086 -0.3840 + 8PII C1 2205 12.070 2.999 9.245 -0.0257 0.3033 0.2626 + 8PII O1 2206 11.949 2.997 9.269 -0.0179 -0.3966 0.2177 + 8PII CD1 2207 12.109 2.709 9.382 -0.3274 0.3117 0.2331 + 8PII OE1 2208 12.037 2.615 9.427 0.3779 -0.2499 0.1973 + 8PII OE2 2209 12.204 2.752 9.453 -0.0682 -0.1596 0.1871 + 8PII N2 2210 12.135 2.885 9.216 -0.7422 0.0457 -0.3407 + 8PII HN2 2211 12.224 2.889 9.172 -0.9076 0.6385 -0.6285 + 8PII CA2 2212 12.107 2.747 9.235 0.2704 -0.0992 0.1286 + 8PII HA2 2213 12.199 2.695 9.202 -0.3132 -0.6045 -0.7143 + 8PII CB2 2214 11.984 2.685 9.166 0.2623 0.0210 0.0194 + 8PII HB11 2215 11.893 2.726 9.216 0.3358 1.3868 -0.9813 + 8PII HB21 2216 11.978 2.728 9.063 0.7982 -1.7009 -0.7322 + 8PII CG1 2217 11.970 2.535 9.138 -0.2259 -0.0066 0.4061 + 8PII HG11 2218 12.005 2.475 9.224 0.6317 -1.5417 -1.0222 + 8PII HG21 2219 12.041 2.500 9.061 -0.1264 -0.1507 0.5770 + 8PII C2 2220 11.833 2.492 9.099 -0.3492 0.5493 0.1965 + 8PII O2 2221 11.741 2.513 9.179 -0.5698 -0.0697 0.0986 + 8PII N3 2222 11.822 2.410 8.994 0.0082 0.6769 0.0471 + 8PII HN3 2223 11.903 2.386 8.941 -1.4788 -1.6921 -1.1651 + 8PII CA3 2224 11.696 2.359 8.948 0.2003 0.1167 0.1475 + 8PII HA3 2225 11.637 2.340 9.037 0.2161 0.4583 0.2303 + 8PII CB3 2226 11.632 2.467 8.859 0.5410 0.2032 -0.0006 + 8PII HB13 2227 11.672 2.570 8.872 0.5624 -0.0329 1.9454 + 8PII HB23 2228 11.527 2.490 8.888 0.8765 -0.5357 1.8027 + 8PII CG2 2229 11.611 2.445 8.709 -0.2753 0.0390 0.1373 + 8PII HG12 2230 11.562 2.537 8.672 3.2517 1.0451 -2.1110 + 8PII HG22 2231 11.537 2.367 8.681 -0.3497 0.4773 -0.8623 + 8PII CD2 2232 11.741 2.438 8.628 0.0033 -0.3964 0.6213 + 8PII HD12 2233 11.829 2.384 8.668 -0.8889 -1.2311 1.4666 + 8PII HD22 2234 11.784 2.541 8.627 -1.1808 0.0960 0.3673 + 8PII 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4.442 0.6169 0.6789 0.8959 + 715CDL2 H6B 184 7.400 4.417 4.357 0.4095 -1.8140 0.7774 + 715CDL2 CA7 185 7.194 4.482 4.376 -0.2388 0.1234 -0.0108 + 715CDL2 H7A 186 7.091 4.445 4.355 0.1822 -1.1333 0.1256 + 715CDL2 H7B 187 7.211 4.561 4.300 0.6040 0.0570 0.1083 + 715CDL2 CA8 188 7.199 4.546 4.515 -0.4789 0.4546 -0.1526 + 715CDL2 H8A 189 7.150 4.645 4.508 -0.3771 0.2824 -3.1315 + 715CDL2 H8B 190 7.302 4.579 4.541 0.1129 -0.9257 -0.7141 + 715CDL2 CA9 191 7.142 4.480 4.638 0.1154 -0.0418 -0.1449 + 715CDL2 H9A 192 7.189 4.384 4.663 1.2430 1.1496 2.3322 + 715CDL2 CA10 193 7.042 4.516 4.720 -0.0514 -0.4528 -0.1721 + 715CDL2 H10A 194 7.030 4.464 4.816 -0.5106 1.6099 0.8929 + 715CDL2 CA11 195 6.949 4.632 4.701 -0.0727 -0.3887 0.3029 + 715CDL2 H11A 196 6.946 4.670 4.596 1.1529 -0.0105 0.4044 + 715CDL2 H11B 197 6.845 4.597 4.715 -0.5333 -0.1028 -2.2291 + 715CDL2 CA12 198 6.987 4.747 4.795 -0.3263 0.3259 -0.4642 + 715CDL2 H12A 199 6.939 4.837 4.750 -0.5623 1.7534 2.6540 + 715CDL2 H12B 200 7.097 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217 6.933 5.104 5.503 0.2608 -0.6485 -1.4055 + 715CDL2 H18B 218 7.077 4.988 5.521 -0.5642 -0.8202 -0.2333 + 715CDL2 H18C 219 6.932 4.974 5.627 -2.0572 -0.6148 -0.0045 + 715CDL2 CB3 220 6.992 4.589 3.875 0.1410 0.5747 -0.1453 + 715CDL2 H3D 221 7.077 4.647 3.834 0.0813 0.9635 0.2895 + 715CDL2 H3E 222 7.033 4.515 3.947 -1.9179 -0.1763 0.2611 + 715CDL2 CB4 223 6.896 4.690 3.938 -0.0725 0.3434 -0.0929 + 715CDL2 H4D 224 6.954 4.773 3.983 1.5793 -0.5919 -0.4823 + 715CDL2 H4E 225 6.836 4.726 3.852 -1.0826 -0.3942 0.3132 + 715CDL2 CB5 226 6.809 4.620 4.042 0.0542 0.5378 0.1468 + 715CDL2 H5D 227 6.789 4.516 4.007 1.2677 0.7544 -1.1800 + 715CDL2 H5E 228 6.707 4.663 4.045 -0.8024 -1.5103 0.3222 + 715CDL2 CB6 229 6.882 4.627 4.177 0.5046 -0.1963 -0.0572 + 715CDL2 H6D 230 6.989 4.603 4.165 0.5398 -0.7927 1.4348 + 715CDL2 H6E 231 6.884 4.733 4.210 -0.6563 -1.0964 2.9098 + 715CDL2 CB7 232 6.820 4.549 4.293 0.1420 -0.5483 -0.4831 + 715CDL2 H7D 233 6.899 4.552 4.371 1.0804 0.9352 -1.4830 + 715CDL2 H7E 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716CDL2 H14B 454 8.259 0.985 5.483 0.7946 0.1647 1.0946 + 716CDL2 CA15 455 8.455 1.081 5.518 0.3261 -0.1293 0.7791 + 716CDL2 H15A 456 8.562 1.076 5.492 -0.2142 -0.7561 -1.4040 + 716CDL2 H15B 457 8.443 1.055 5.626 0.6742 1.0653 1.0978 + 716CDL2 CA16 458 8.403 1.224 5.503 0.8218 0.0023 0.3344 + 716CDL2 H16A 459 8.298 1.222 5.539 0.3213 -0.4501 -1.1548 + 716CDL2 H16B 460 8.407 1.245 5.394 1.0328 -1.6939 0.0005 + 716CDL2 CA17 461 8.474 1.328 5.589 0.6768 0.3731 0.0054 + 716CDL2 H17A 462 8.489 1.289 5.692 -1.6253 -1.7746 -0.4802 + 716CDL2 H17B 463 8.580 1.330 5.556 0.8225 -0.5481 0.4178 + 716CDL2 CA18 464 8.406 1.464 5.578 0.0258 0.0786 0.3698 + 716CDL2 H18A 465 8.395 1.498 5.473 -0.1796 -0.9992 0.0380 + 716CDL2 H18B 466 8.468 1.539 5.633 -4.9356 3.1004 1.9408 + 716CDL2 H18C 467 8.309 1.475 5.631 0.5591 -0.9977 1.5850 + 716CDL2 CB3 468 8.688 0.214 4.220 -0.0893 -0.4344 0.0413 + 716CDL2 H3D 469 8.754 0.210 4.131 0.4755 -1.2328 0.4924 + 716CDL2 H3E 470 8.687 0.311 4.274 0.2771 -0.6691 0.4757 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716CDL2 CB10 488 9.179 -0.187 4.733 0.1250 -0.2330 0.1332 + 716CDL2 H10D 489 9.264 -0.241 4.688 1.3795 2.9469 -1.3040 + 716CDL2 CB11 490 9.169 -0.209 4.882 -0.0083 0.5183 0.2353 + 716CDL2 H11D 491 9.062 -0.200 4.912 -0.0174 -1.0922 0.6955 + 716CDL2 H11E 492 9.221 -0.121 4.925 -0.3773 1.1026 -0.4891 + 716CDL2 CB12 493 9.239 -0.334 4.935 -0.2087 0.1191 -0.4316 + 716CDL2 H12D 494 9.198 -0.424 4.885 1.3628 -0.4321 -0.7250 + 716CDL2 H12E 495 9.343 -0.330 4.897 0.3879 1.9001 1.3432 + 716CDL2 CB13 496 9.222 -0.342 5.087 -0.5829 -0.3344 -0.4948 + 716CDL2 H13D 497 9.265 -0.246 5.122 -1.3883 -0.5511 1.0975 + 716CDL2 H13E 498 9.118 -0.354 5.124 -1.1048 2.2886 -1.1461 + 716CDL2 CB14 499 9.310 -0.448 5.153 -0.7623 -0.1268 0.0604 + 716CDL2 H14D 500 9.266 -0.544 5.116 1.6140 -0.5589 -1.6397 + 716CDL2 H14E 501 9.405 -0.436 5.097 0.2818 -0.9966 1.6151 + 716CDL2 CB15 502 9.320 -0.448 5.306 -0.3830 0.3757 0.0394 + 716CDL2 H15D 503 9.216 -0.451 5.345 0.2687 0.5066 1.7889 + 716CDL2 H15E 504 9.375 -0.537 5.344 0.2952 0.7853 0.0084 + 716CDL2 CB16 505 9.399 -0.331 5.365 0.0777 -0.1378 0.4324 + 716CDL2 H16D 506 9.347 -0.243 5.322 -2.5460 -1.6996 0.3514 + 716CDL2 H16E 507 9.502 -0.333 5.323 -0.1422 -1.6107 -0.0402 + 716CDL2 CB17 508 9.390 -0.294 5.513 -0.4985 0.2928 0.2936 + 716CDL2 H17D 509 9.473 -0.341 5.571 2.3568 2.4166 -2.0782 + 716CDL2 H17E 510 9.297 -0.334 5.558 -0.9722 0.5095 -0.4864 + 716CDL2 CB18 511 9.404 -0.147 5.550 0.6001 0.1256 0.5755 + 716CDL2 H18D 512 9.503 -0.120 5.506 1.2545 -0.2207 1.8191 + 716CDL2 H18E 513 9.319 -0.092 5.503 0.5287 -0.1919 0.3506 + 716CDL2 H18F 514 9.404 -0.131 5.660 -1.7808 0.1880 0.5816 + 716CDL2 CC3 515 7.615 0.951 4.232 -0.1733 0.0924 -0.1152 + 716CDL2 H3R 516 7.702 1.019 4.222 -0.5930 0.7819 0.9459 + 716CDL2 H3S 517 7.626 0.891 4.325 2.3480 1.3787 0.4149 + 716CDL2 CC4 518 7.491 1.040 4.244 -0.6205 -0.5612 0.1937 + 716CDL2 H4R 519 7.482 1.124 4.171 2.3488 -0.0645 0.3796 + 716CDL2 H4S 520 7.403 0.974 4.229 0.0732 -1.5720 0.5888 + 716CDL2 CC5 521 7.474 1.086 4.389 -0.6424 -0.3625 0.1277 + 716CDL2 H5R 522 7.449 0.996 4.450 2.6633 -0.8230 0.8712 + 716CDL2 H5S 523 7.570 1.131 4.423 -0.6900 -2.9164 3.7387 + 716CDL2 CC6 524 7.359 1.185 4.407 -0.0142 0.3781 0.0673 + 716CDL2 H6R 525 7.270 1.132 4.367 -0.3545 1.6983 -0.9431 + 716CDL2 H6S 526 7.380 1.268 4.336 0.6383 -0.2127 -0.4424 + 716CDL2 CC7 527 7.360 1.239 4.550 -0.6135 -0.0995 0.2488 + 716CDL2 H7R 528 7.447 1.307 4.561 -1.2611 1.0390 -1.5618 + 716CDL2 H7S 529 7.380 1.153 4.618 -0.8360 0.0764 0.5365 + 716CDL2 CC8 530 7.225 1.300 4.588 -0.5261 0.0702 0.2812 + 716CDL2 H8R 531 7.150 1.220 4.571 -0.7367 0.2436 0.4115 + 716CDL2 H8S 532 7.204 1.381 4.515 -0.9967 -0.3931 -0.0986 + 716CDL2 CC9 533 7.244 1.356 4.726 0.7987 0.5701 -0.0964 + 716CDL2 H9R 534 7.299 1.285 4.788 -1.0467 -1.1505 -0.4238 + 716CDL2 CC10 535 7.201 1.476 4.769 -0.0470 0.2987 -0.1790 + 716CDL2 H10R 536 7.218 1.503 4.874 -1.2379 -0.1790 0.1331 + 716CDL2 CC11 537 7.125 1.573 4.684 0.0518 0.4517 -0.0894 + 716CDL2 H11R 538 7.063 1.524 4.606 1.5345 0.2831 -1.1700 + 716CDL2 H11S 539 7.196 1.628 4.618 0.8310 0.3056 0.6275 + 716CDL2 CC12 540 7.045 1.670 4.771 -0.0679 0.3282 -0.0604 + 716CDL2 H12R 541 6.982 1.730 4.701 -1.1490 0.4853 1.0453 + 716CDL2 H12S 542 6.981 1.617 4.845 -0.2880 1.0165 0.2459 + 716CDL2 CC13 543 7.143 1.757 4.849 0.0127 0.1038 0.0951 + 716CDL2 H13R 544 7.199 1.696 4.923 0.4435 -0.9690 -1.1277 + 716CDL2 H13S 545 7.215 1.806 4.781 0.2734 -0.4063 0.0037 + 716CDL2 CC14 546 7.067 1.866 4.925 0.4320 0.2933 0.2449 + 716CDL2 H14R 547 7.005 1.913 4.846 -0.6157 -0.7071 0.4786 + 716CDL2 H14S 548 6.994 1.822 4.996 -0.7660 -1.0195 -1.8108 + 716CDL2 CC15 549 7.155 1.970 4.996 0.1285 0.5358 0.2726 + 716CDL2 H15R 550 7.228 2.014 4.924 1.7031 0.6568 1.9313 + 716CDL2 H15S 551 7.208 1.907 5.070 -0.5790 -0.1215 0.2160 + 716CDL2 CC16 552 7.085 2.080 5.075 0.3964 0.5044 0.5611 + 716CDL2 H16R 553 7.154 2.163 5.102 0.4878 0.2458 1.1270 + 716CDL2 H16S 554 7.007 2.126 5.011 0.2977 1.5302 1.4232 + 716CDL2 CC17 555 7.006 2.029 5.196 -0.8034 -0.1188 -0.4760 + 716CDL2 H17R 556 7.072 1.954 5.246 0.3087 1.0353 -0.1900 + 716CDL2 H17S 557 6.910 1.986 5.161 -0.8886 2.0586 -2.9126 + 716CDL2 CC18 558 6.967 2.145 5.288 -0.8593 -0.3772 -0.1786 + 716CDL2 H18R 559 7.049 2.212 5.321 -0.3763 -1.4019 0.7197 + 716CDL2 H18S 560 6.900 2.211 5.229 1.2444 1.2911 -0.7055 + 716CDL2 H18T 561 6.924 2.111 5.385 -0.2903 1.5908 0.7646 + 716CDL2 CD3 562 7.722 0.437 4.500 -0.2965 0.5459 0.1123 + 716CDL2 H3X 563 7.711 0.390 4.600 -0.2740 -0.7166 -0.4769 + 716CDL2 H3Y 564 7.821 0.397 4.469 -0.2186 1.2547 -0.5441 + 716CDL2 CD4 565 7.724 0.589 4.515 0.4050 0.5409 0.0599 + 716CDL2 H4X 566 7.726 0.640 4.416 0.5088 1.5127 0.5517 + 716CDL2 H4Y 567 7.818 0.612 4.570 -0.9751 -1.0877 3.1241 + 716CDL2 CD5 568 7.621 0.663 4.600 0.1251 -0.2789 0.4243 + 716CDL2 H5X 569 7.535 0.594 4.590 0.6667 -0.8681 -0.1668 + 716CDL2 H5Y 570 7.592 0.759 4.552 -0.4472 -0.7814 -0.2371 + 716CDL2 CD6 571 7.662 0.693 4.745 -0.4543 -0.0915 0.5557 + 716CDL2 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CA3 1165 13.422 3.763 4.391 -0.4768 -0.3654 -0.0674 + 719CDL2 H3A 1166 13.509 3.831 4.375 -0.7117 0.2559 1.2731 + 719CDL2 H3B 1167 13.461 3.678 4.451 0.0790 -1.0421 -1.3798 + 719CDL2 CA4 1168 13.333 3.845 4.485 0.1973 0.2547 0.0394 + 719CDL2 H4A 1169 13.304 3.946 4.449 -1.1013 -0.8853 -2.1166 + 719CDL2 H4B 1170 13.240 3.790 4.509 0.8989 0.6137 3.5551 + 719CDL2 CA5 1171 13.405 3.865 4.619 0.3426 -0.0600 0.0118 + 719CDL2 H5A 1172 13.496 3.929 4.623 0.3873 0.0475 -2.4736 + 719CDL2 H5B 1173 13.439 3.763 4.643 -0.7781 -0.5851 -0.6187 + 719CDL2 CA6 1174 13.312 3.912 4.731 0.3951 0.0230 0.0218 + 719CDL2 H6A 1175 13.207 3.879 4.719 0.8199 -1.1162 -0.5405 + 719CDL2 H6B 1176 13.306 4.023 4.728 0.9978 0.1141 1.6805 + 719CDL2 CA7 1177 13.358 3.864 4.869 0.2684 0.2899 0.1598 + 719CDL2 H7A 1178 13.304 3.768 4.886 0.8631 0.4793 3.2068 + 719CDL2 H7B 1179 13.464 3.836 4.884 0.1471 -0.5696 -0.5002 + 719CDL2 CA8 1180 13.330 3.960 4.984 -0.2177 0.0914 0.2083 + 719CDL2 H8A 1181 13.224 3.994 4.977 -0.3931 -1.0854 -2.8173 + 719CDL2 H8B 1182 13.352 3.898 5.074 -0.7625 -1.8640 -1.0073 + 719CDL2 CA9 1183 13.434 4.069 4.986 -0.1502 0.0133 0.9803 + 719CDL2 H9A 1184 13.522 4.051 4.923 -0.2515 -0.2200 0.9007 + 719CDL2 CA10 1185 13.425 4.186 5.051 -0.4888 0.5669 -0.0583 + 719CDL2 H10A 1186 13.505 4.262 5.042 -0.0218 0.0896 0.0977 + 719CDL2 CA11 1187 13.308 4.236 5.131 -0.3155 0.1082 0.4804 + 719CDL2 H11A 1188 13.217 4.177 5.106 -0.9394 0.4784 1.8730 + 719CDL2 H11B 1189 13.287 4.337 5.090 1.2616 1.7866 3.7950 + 719CDL2 CA12 1190 13.343 4.254 5.279 0.0068 -0.0054 0.4217 + 719CDL2 H12A 1191 13.392 4.350 5.306 2.4662 0.0655 -4.2049 + 719CDL2 H12B 1192 13.372 4.173 5.348 -2.9803 -1.6962 -0.2749 + 719CDL2 CA13 1193 13.221 4.301 5.360 -0.2365 -0.2574 0.2012 + 719CDL2 H13A 1194 13.171 4.387 5.311 3.3355 -1.7776 -6.2816 + 719CDL2 H13B 1195 13.149 4.217 5.370 -0.4788 0.5312 5.5741 + 719CDL2 CA14 1196 13.256 4.335 5.505 -0.0654 -1.0468 0.3451 + 719CDL2 H14A 1197 13.338 4.285 5.562 6.6768 2.4163 -6.0086 + 719CDL2 H14B 1198 13.245 4.444 5.524 -0.4956 -0.6376 -2.1391 + 719CDL2 CA15 1199 13.138 4.279 5.584 -0.2720 -1.1257 -0.0195 + 719CDL2 H15A 1200 13.044 4.300 5.529 0.2225 -2.3134 -1.3309 + 719CDL2 H15B 1201 13.151 4.172 5.608 -7.1164 -1.8109 0.9292 + 719CDL2 CA16 1202 13.107 4.361 5.710 0.0743 0.6453 -1.0738 + 719CDL2 H16A 1203 13.152 4.458 5.679 -0.8878 0.6996 -2.3486 + 719CDL2 H16B 1204 13.177 4.339 5.793 1.8781 -1.2508 -3.0831 + 719CDL2 CA17 1205 12.967 4.363 5.771 0.5927 0.2923 0.1178 + 719CDL2 H17A 1206 12.914 4.451 5.728 -3.0007 -2.2499 -0.7149 + 719CDL2 H17B 1207 12.902 4.277 5.747 -0.6189 1.8217 -2.1606 + 719CDL2 CA18 1208 12.947 4.399 5.919 -0.1206 0.0982 0.0674 + 719CDL2 H18A 1209 12.969 4.506 5.935 -0.6287 -0.0759 1.9664 + 719CDL2 H18B 1210 12.848 4.362 5.955 0.3430 -1.4104 -0.1947 + 719CDL2 H18C 1211 13.015 4.335 5.978 -0.1507 2.1537 2.3162 + 719CDL2 CB3 1212 12.968 3.960 4.436 0.0992 -0.2216 0.1638 + 719CDL2 H3D 1213 13.033 3.961 4.526 -1.4293 3.2979 1.2835 + 719CDL2 H3E 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H4R 1263 13.577 3.396 4.940 0.7175 1.2377 -0.0149 + 719CDL2 H4S 1264 13.655 3.228 4.942 -0.0916 0.0329 -0.0657 + 719CDL2 CC5 1265 13.757 3.377 5.061 0.0604 0.1471 -0.3444 + 719CDL2 H5R 1266 13.834 3.297 5.064 1.1291 1.1971 0.4972 + 719CDL2 H5S 1267 13.814 3.468 5.031 0.0416 0.7351 1.3422 + 719CDL2 CC6 1268 13.682 3.400 5.193 -0.0335 0.0204 -0.3734 + 719CDL2 H6R 1269 13.630 3.499 5.193 -1.0686 -0.5331 1.2025 + 719CDL2 H6S 1270 13.607 3.322 5.213 -0.4693 0.6974 0.6273 + 719CDL2 CC7 1271 13.779 3.413 5.311 -0.0707 -0.1435 -0.3141 + 719CDL2 H7R 1272 13.834 3.318 5.301 -0.5343 -0.4982 0.4893 + 719CDL2 H7S 1273 13.850 3.494 5.283 -1.2826 0.8768 -0.4390 + 719CDL2 CC8 1274 13.718 3.437 5.450 -0.4305 0.3074 -0.5447 + 719CDL2 H8R 1275 13.661 3.532 5.444 -1.8172 -0.4447 0.7561 + 719CDL2 H8S 1276 13.801 3.466 5.518 -2.0434 -0.2116 1.6588 + 719CDL2 CC9 1277 13.621 3.333 5.499 -0.3625 0.3680 -0.2758 + 719CDL2 H9R 1278 13.539 3.314 5.427 -0.2969 -1.9666 0.2682 + 719CDL2 CC10 1279 13.607 3.269 5.616 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2.0045 + 719CDL2 H16Y 1345 14.296 3.723 5.679 1.1307 0.5581 1.8090 + 719CDL2 CD17 1346 14.105 3.806 5.731 0.3305 0.4189 -0.2918 + 719CDL2 H17X 1347 14.039 3.812 5.820 0.6023 1.9704 -0.2014 + 719CDL2 H17Y 1348 14.044 3.748 5.658 -0.0436 1.5416 -0.8802 + 719CDL2 CD18 1349 14.126 3.946 5.674 -0.2138 0.5270 -0.2269 + 719CDL2 H18X 1350 14.224 3.987 5.705 -0.0412 0.2155 -0.3578 + 719CDL2 H18Y 1351 14.043 4.009 5.713 -1.1344 -0.3342 -0.7825 + 719CDL2 H18Z 1352 14.131 3.942 5.563 0.8669 0.5666 -0.1738 + 720CDL2 C3 1353 9.696 13.357 3.224 -0.1875 -0.2625 0.0805 + 720CDL2 HG31 1354 9.758 13.409 3.300 -0.6143 -0.6378 0.6869 + 720CDL2 HG32 1355 9.590 13.392 3.230 -0.3186 -0.5990 -0.3127 + 720CDL2 P3 1356 9.770 13.159 3.382 -0.2086 -0.2363 0.0409 + 720CDL2 OP33 1357 9.802 13.015 3.373 -0.2369 -0.2720 0.4661 + 720CDL2 OP34 1358 9.875 13.248 3.436 0.0319 -0.5300 0.0420 + 720CDL2 OP31 1359 9.708 13.216 3.246 0.1758 -0.2684 -0.1453 + 720CDL2 OP32 1360 9.641 13.172 3.477 -0.1617 0.1382 0.0591 + 720CDL2 C31 1361 9.629 13.273 3.577 -0.0315 0.2965 -0.0783 + 720CDL2 H31J 1362 9.525 13.311 3.580 -0.5824 -1.3913 2.6683 + 720CDL2 H31K 1363 9.694 13.360 3.554 -1.0207 0.4953 -2.0789 + 720CDL2 C2 1364 9.762 13.393 3.090 0.0659 -0.0510 0.2605 + 720CDL2 HG22 1365 9.858 13.340 3.075 -0.2151 -0.2919 -0.7312 + 720CDL2 OG12 1366 9.668 13.348 2.992 -0.0019 0.0342 0.2845 + 720CDL2 HO12 1367 9.589 13.402 2.999 0.2466 0.6556 -1.5996 + 720CDL2 C1 1368 9.788 13.542 3.064 0.0187 -0.1548 -0.3583 + 720CDL2 HG11 1369 9.690 13.590 3.087 -0.5002 -0.2707 -2.2953 + 720CDL2 HG12 1370 9.817 13.559 2.958 -1.0352 -1.1054 -0.8025 + 720CDL2 P1 1371 10.033 13.579 3.131 -0.0735 -0.0795 -0.2261 + 720CDL2 OP13 1372 10.061 13.652 3.005 0.0006 0.2338 -0.0288 + 720CDL2 OP14 1373 10.065 13.434 3.141 -0.1913 -0.1112 -0.3129 + 720CDL2 OP11 1374 9.877 13.596 3.162 -0.0899 -0.8660 0.1356 + 720CDL2 OP12 1375 10.106 13.664 3.245 -0.2150 0.0385 -0.2198 + 720CDL2 C11 1376 10.032 13.767 3.311 0.7201 0.5752 -0.0123 + 720CDL2 H11J 1377 9.951 13.815 3.253 1.9766 0.5395 -1.7971 + 720CDL2 H11K 1378 10.100 13.852 3.335 -0.2134 0.5304 2.7720 + 720CDL2 C12 1379 9.965 13.720 3.441 0.0095 0.6616 -0.3529 + 720CDL2 H12J 1380 9.928 13.617 3.420 -1.1722 0.8992 0.5354 + 720CDL2 O12 1381 9.844 13.790 3.471 -0.1765 0.2641 -0.1736 + 720CDL2 CA1 1382 9.844 13.923 3.479 -0.4128 0.2654 -0.1734 + 720CDL2 OA1 1383 9.939 13.998 3.466 -0.2962 0.1835 0.1733 + 720CDL2 CA2 1384 9.700 13.961 3.511 -0.2688 0.5459 0.1297 + 720CDL2 H2A 1385 9.645 13.980 3.416 0.5595 -0.3109 -0.5170 + 720CDL2 H2B 1386 9.646 13.876 3.557 0.6489 -0.1205 -0.0373 + 720CDL2 C13 1387 10.063 13.717 3.559 0.2006 0.1625 -0.5254 + 720CDL2 H13J 1388 10.106 13.817 3.581 -1.0869 0.4168 0.7841 + 720CDL2 H13K 1389 10.004 13.682 3.646 0.4379 0.7782 -0.1164 + 720CDL2 O13 1390 10.160 13.614 3.540 0.0469 -0.1036 0.0823 + 720CDL2 CB1 1391 10.267 13.605 3.619 0.0728 -0.0832 0.0440 + 720CDL2 OB1 1392 10.330 13.501 3.629 -0.3916 -0.4086 -0.4042 + 720CDL2 CB2 1393 10.287 13.720 3.717 -0.3450 0.3163 -0.3355 + 720CDL2 H2D 1394 10.198 13.733 3.781 0.2370 1.6458 0.2178 + 720CDL2 H2E 1395 10.301 13.805 3.647 1.6650 0.9301 0.8007 + 720CDL2 C32 1396 9.654 13.220 3.719 -0.4081 0.1369 -0.0704 + 720CDL2 H32J 1397 9.617 13.115 3.716 -0.5149 0.0933 2.0512 + 720CDL2 O32 1398 9.586 13.289 3.825 0.1383 -0.4187 0.6438 + 720CDL2 CC1 1399 9.630 13.412 3.852 -0.1437 -0.1577 -0.0670 + 720CDL2 OC1 1400 9.686 13.482 3.769 -0.7213 0.4894 0.0862 + 720CDL2 CC2 1401 9.604 13.450 3.997 -0.5553 0.0808 -0.2023 + 720CDL2 H2R 1402 9.631 13.361 4.059 -1.1327 -0.4531 -0.7203 + 720CDL2 H2S 1403 9.494 13.463 3.999 -0.6194 -0.4632 -0.1046 + 720CDL2 C33 1404 9.805 13.204 3.741 -0.3404 0.1847 -0.5363 + 720CDL2 H33J 1405 9.853 13.303 3.725 1.5871 -0.5562 0.6656 + 720CDL2 H33K 1406 9.851 13.129 3.673 -2.8032 -2.5078 0.7483 + 720CDL2 O33 1407 9.827 13.168 3.877 -0.1833 0.3304 -0.5196 + 720CDL2 CD1 1408 9.957 13.158 3.903 -0.3221 0.0102 0.0377 + 720CDL2 OD1 1409 10.051 13.189 3.832 0.3976 0.4607 1.1829 + 720CDL2 CD2 1410 9.981 13.102 4.043 -0.1224 -0.0937 -0.0373 + 720CDL2 H2X 1411 9.884 13.083 4.094 -0.2151 -0.4749 -0.3441 + 720CDL2 H2Y 1412 10.034 13.006 4.024 -0.6966 0.3643 -4.0686 + 720CDL2 CA3 1413 9.690 14.085 3.601 -0.2200 0.5378 0.1492 + 720CDL2 H3A 1414 9.695 14.179 3.541 -0.7057 0.1428 -0.5113 + 720CDL2 H3B 1415 9.771 14.078 3.676 -0.6382 3.0537 0.8418 + 720CDL2 CA4 1416 9.564 14.092 3.687 -0.5151 0.0976 -0.2460 + 720CDL2 H4A 1417 9.467 14.083 3.633 0.4891 0.1456 -2.0463 + 720CDL2 H4B 1418 9.565 14.194 3.730 1.2740 0.0084 -0.0763 + 720CDL2 CA5 1419 9.577 14.007 3.814 0.5998 0.9277 0.1931 + 720CDL2 H5A 1420 9.680 14.018 3.854 1.5180 -1.7767 -1.4109 + 720CDL2 H5B 1421 9.541 13.905 3.791 1.0594 0.9309 -0.5379 + 720CDL2 CA6 1422 9.479 14.070 3.914 -0.1140 0.6653 -0.3405 + 720CDL2 H6A 1423 9.513 14.174 3.930 3.0852 -0.6760 1.7895 + 720CDL2 H6B 1424 9.377 14.070 3.870 0.0858 0.5288 -0.8035 + 720CDL2 CA7 1425 9.461 13.984 4.039 0.1864 0.1512 -0.6539 + 720CDL2 H7A 1426 9.427 13.884 4.003 2.6937 -1.9184 2.6535 + 720CDL2 H7B 1427 9.557 13.967 4.092 -0.5082 2.7532 1.4727 + 720CDL2 CA8 1428 9.357 14.042 4.136 0.1520 -0.1686 -0.4944 + 720CDL2 H8A 1429 9.363 13.971 4.221 -1.6744 -0.0371 -0.2718 + 720CDL2 H8B 1430 9.373 14.144 4.176 -0.3674 0.5264 -2.0582 + 720CDL2 CA9 1431 9.217 14.039 4.081 -0.3314 0.4991 0.7311 + 720CDL2 H9A 1432 9.206 14.104 3.993 -3.3863 0.2777 0.9591 + 720CDL2 CA10 1433 9.111 13.962 4.108 -0.5202 0.4490 -0.1670 + 720CDL2 H10A 1434 9.019 13.984 4.052 0.4768 1.2857 -1.4816 + 720CDL2 CA11 1435 9.107 13.853 4.211 0.1942 0.4442 -0.1399 + 720CDL2 H11A 1436 9.206 13.847 4.262 -0.4598 -0.9154 0.9710 + 720CDL2 H11B 1437 9.024 13.875 4.282 -0.2241 -1.1017 -0.1438 + 720CDL2 CA12 1438 9.074 13.721 4.141 -0.1419 0.3411 0.2134 + 720CDL2 H12A 1439 9.152 13.676 4.076 -1.7267 -0.7892 -0.9024 + 720CDL2 H12B 1440 8.981 13.724 4.080 1.9276 1.2569 -2.9482 + 720CDL2 CA13 1441 9.049 13.615 4.247 0.2110 0.0600 0.0211 + 720CDL2 H13A 1442 8.988 13.652 4.333 1.8166 -0.7192 1.5221 + 720CDL2 H13B 1443 9.143 13.574 4.289 -1.7348 -2.8772 1.5621 + 720CDL2 CA14 1444 8.969 13.499 4.186 -0.3051 0.2626 0.3062 + 720CDL2 H14A 1445 9.014 13.463 4.091 0.5716 1.5598 0.2215 + 720CDL2 H14B 1446 8.873 13.537 4.146 -0.9804 -0.1281 1.5484 + 720CDL2 CA15 1447 8.944 13.380 4.279 0.3423 0.0720 0.2288 + 720CDL2 H15A 1448 9.034 13.316 4.296 1.1931 1.8053 2.3280 + 720CDL2 H15B 1449 8.871 13.316 4.226 0.8593 0.2002 -0.6610 + 720CDL2 CA16 1450 8.893 13.412 4.419 -0.0305 -0.3879 0.2026 + 720CDL2 H16A 1451 8.814 13.490 4.416 0.0434 -0.2330 2.0379 + 720CDL2 H16B 1452 8.979 13.455 4.475 -1.1106 -0.4935 1.9699 + 720CDL2 CA17 1453 8.837 13.289 4.492 0.2300 -0.2866 0.5776 + 720CDL2 H17A 1454 8.918 13.213 4.488 0.9303 0.5304 -0.8162 + 720CDL2 H17B 1455 8.748 13.244 4.443 0.5347 1.9273 -2.0417 + 720CDL2 CA18 1456 8.803 13.322 4.637 -0.3908 0.4215 0.2802 + 720CDL2 H18A 1457 8.876 13.389 4.688 -0.3426 -0.2309 1.0808 + 720CDL2 H18B 1458 8.796 13.228 4.697 0.3588 -0.5722 -1.1915 + 720CDL2 H18C 1459 8.698 13.357 4.646 -0.6806 0.2481 -2.3360 + 720CDL2 CB3 1460 10.414 13.719 3.803 -0.5008 0.5429 -0.1042 + 720CDL2 H3D 1461 10.426 13.818 3.851 -0.8028 0.7839 -0.5204 + 720CDL2 H3E 1462 10.502 13.714 3.735 -0.1670 -2.0776 0.5137 + 720CDL2 CB4 1463 10.421 13.606 3.906 -0.2956 0.0301 -0.6775 + 720CDL2 H4D 1464 10.449 13.508 3.862 1.0555 -0.5088 1.3840 + 720CDL2 H4E 1465 10.503 13.627 3.977 0.2933 -1.8008 -0.8244 + 720CDL2 CB5 1466 10.290 13.599 3.985 0.0578 -0.4501 -0.1312 + 720CDL2 H5D 1467 10.212 13.552 3.921 -0.9335 -0.8055 1.3460 + 720CDL2 H5E 1468 10.261 13.705 3.999 3.7619 0.3084 1.7888 + 720CDL2 CB6 1469 10.294 13.527 4.120 -0.1081 0.2145 0.2332 + 720CDL2 H6D 1470 10.399 13.543 4.151 1.0781 -1.2673 -2.9339 + 720CDL2 H6E 1471 10.294 13.416 4.109 0.1310 0.5931 -3.9039 + 720CDL2 CB7 1472 10.194 13.577 4.224 -0.5460 -0.3634 0.0946 + 720CDL2 H7D 1473 10.098 13.522 4.206 0.0922 -1.0961 -1.0664 + 720CDL2 H7E 1474 10.170 13.683 4.203 1.0125 0.3345 1.8917 + 720CDL2 CB8 1475 10.248 13.553 4.365 0.1688 0.4455 -0.0373 + 720CDL2 H8D 1476 10.337 13.616 4.388 -0.2304 1.0487 -0.1429 + 720CDL2 H8E 1477 10.266 13.445 4.382 2.7243 0.6994 -1.1019 + 720CDL2 CB9 1478 10.133 13.587 4.455 -0.1027 0.2321 -0.3056 + 720CDL2 H9D 1479 10.037 13.603 4.403 -0.7041 -0.5009 0.5713 + 720CDL2 CB10 1480 10.133 13.581 4.589 0.2365 -0.2498 -0.3252 + 720CDL2 H10D 1481 10.048 13.611 4.652 0.3894 -1.1886 0.3136 + 720CDL2 CB11 1482 10.251 13.538 4.672 0.0034 -0.2332 0.0221 + 720CDL2 H11D 1483 10.346 13.579 4.632 -1.2227 -0.1671 -2.8814 + 720CDL2 H11E 1484 10.245 13.427 4.672 0.1261 -0.2491 -2.2579 + 720CDL2 CB12 1485 10.235 13.590 4.815 0.0727 0.4813 -0.2330 + 720CDL2 H12D 1486 10.232 13.701 4.819 -2.9296 0.2917 2.8970 + 720CDL2 H12E 1487 10.134 13.562 4.850 -0.3200 2.2107 0.0477 + 720CDL2 CB13 1488 10.341 13.536 4.912 0.0875 -0.0444 -0.5390 + 720CDL2 H13D 1489 10.436 13.585 4.882 -0.8904 2.9788 1.1847 + 720CDL2 H13E 1490 10.307 13.576 5.010 -0.7552 1.5368 -1.4583 + 720CDL2 CB14 1491 10.354 13.384 4.916 0.2217 -0.0190 -0.0823 + 720CDL2 H14D 1492 10.422 13.353 4.834 0.0809 1.5387 -0.7787 + 720CDL2 H14E 1493 10.256 13.334 4.902 1.4363 -2.3325 -0.3091 + 720CDL2 CB15 1494 10.432 13.335 5.039 -0.0608 -0.1449 0.0434 + 720CDL2 H15D 1495 10.531 13.385 5.049 0.1944 -1.0133 1.8733 + 720CDL2 H15E 1496 10.458 13.228 5.018 -0.8453 -0.3156 -0.0708 + 720CDL2 CB16 1497 10.356 13.354 5.170 0.3799 0.4394 0.2102 + 720CDL2 H16D 1498 10.251 13.317 5.162 0.5250 -0.3246 1.6964 + 720CDL2 H16E 1499 10.355 13.459 5.206 1.1446 1.2494 -2.1027 + 720CDL2 CB17 1500 10.416 13.261 5.275 -0.5324 -0.5256 -0.1149 + 720CDL2 H17D 1501 10.523 13.287 5.294 -1.0824 0.7310 1.3162 + 720CDL2 H17E 1502 10.403 13.157 5.240 -1.0591 -0.2506 -0.7258 + 720CDL2 CB18 1503 10.344 13.264 5.410 1.0979 0.2281 0.7531 + 720CDL2 H18D 1504 10.407 13.204 5.479 -1.2871 -0.9207 1.9328 + 720CDL2 H18E 1505 10.240 13.226 5.417 0.6625 1.3183 0.3992 + 720CDL2 H18F 1506 10.349 13.368 5.450 1.9230 0.5953 -0.3218 + 720CDL2 CC3 1507 9.694 13.567 4.035 -0.5538 -0.0690 0.2670 + 720CDL2 H3R 1508 9.801 13.540 4.020 0.2840 2.2384 1.9260 + 720CDL2 H3S 1509 9.673 13.649 3.963 0.3182 -0.7471 -0.7417 + 720CDL2 CC4 1510 9.680 13.608 4.182 0.2201 -0.2932 0.4004 + 720CDL2 H4R 1511 9.574 13.641 4.192 -0.1387 -0.9088 -1.3451 + 720CDL2 H4S 1512 9.743 13.696 4.208 -1.9569 0.9481 1.5089 + 720CDL2 CC5 1513 9.711 13.492 4.277 -0.1801 -0.5060 0.2753 + 720CDL2 H5R 1514 9.817 13.458 4.267 -0.0199 0.1347 -0.1440 + 720CDL2 H5S 1515 9.650 13.400 4.263 0.2911 -0.8741 0.6261 + 720CDL2 CC6 1516 9.698 13.531 4.424 -1.0067 -0.1466 0.1044 + 720CDL2 H6R 1517 9.758 13.624 4.439 1.6983 -2.1249 1.5442 + 720CDL2 H6S 1518 9.593 13.559 4.446 -0.7883 0.4499 0.4576 + 720CDL2 CC7 1519 9.749 13.421 4.517 -0.3792 -0.3761 -0.5167 + 720CDL2 H7R 1520 9.856 13.397 4.495 0.4954 1.8925 1.1449 + 720CDL2 H7S 1521 9.690 13.330 4.493 0.8806 -1.0045 -1.2663 + 720CDL2 CC8 1522 9.718 13.456 4.663 0.5793 -0.4202 -0.3054 + 720CDL2 H8R 1523 9.769 13.551 4.691 0.0698 0.7848 -3.3580 + 720CDL2 H8S 1524 9.609 13.474 4.671 1.0758 1.4211 2.4865 + 720CDL2 CC9 1525 9.738 13.343 4.760 0.9625 -0.3140 -0.2425 + 720CDL2 H9R 1526 9.682 13.254 4.728 0.5548 0.0400 -0.5106 + 720CDL2 CC10 1527 9.807 13.335 4.874 0.0395 0.0701 0.3490 + 720CDL2 H10R 1528 9.798 13.243 4.933 0.5987 -0.3083 -0.1405 + 720CDL2 CC11 1529 9.884 13.445 4.941 -0.1670 0.6949 -0.4447 + 720CDL2 H11R 1530 9.913 13.526 4.871 -1.2812 2.0253 0.6167 + 720CDL2 H11S 1531 9.982 13.407 4.978 -0.2748 1.1919 0.3488 + 720CDL2 CC12 1532 9.810 13.506 5.060 -0.5378 -0.0630 -0.2802 + 720CDL2 H12R 1533 9.867 13.589 5.107 -1.2485 0.2306 0.0611 + 720CDL2 H12S 1534 9.785 13.430 5.136 -0.0222 1.0124 0.9806 + 720CDL2 CC13 1535 9.687 13.581 5.007 0.0048 0.5619 -0.6767 + 720CDL2 H13R 1536 9.610 13.511 4.966 -0.3903 1.3148 -1.2174 + 720CDL2 H13S 1537 9.720 13.644 4.922 0.9003 -0.8468 -1.3806 + 720CDL2 CC14 1538 9.615 13.677 5.102 -0.4654 -0.1339 -0.3280 + 720CDL2 H14R 1539 9.537 13.736 5.049 -0.0047 0.6786 -0.1040 + 720CDL2 H14S 1540 9.685 13.749 5.148 1.1063 -1.9262 0.0778 + 720CDL2 CC15 1541 9.550 13.602 5.218 0.3418 -0.6336 -0.1957 + 720CDL2 H15R 1542 9.625 13.564 5.291 1.9291 -0.3171 -1.6909 + 720CDL2 H15S 1543 9.496 13.511 5.184 0.3621 -0.1776 -1.4611 + 720CDL2 CC16 1544 9.448 13.687 5.295 0.4877 -0.2506 -0.4164 + 720CDL2 H16R 1545 9.497 13.777 5.337 0.8957 -1.2819 1.3177 + 720CDL2 H16S 1546 9.386 13.740 5.220 0.0664 2.3220 1.7603 + 720CDL2 CC17 1547 9.360 13.623 5.403 0.5997 0.1349 -0.0961 + 720CDL2 H17R 1548 9.422 13.574 5.481 1.0273 1.8323 0.6287 + 720CDL2 H17S 1549 9.295 13.548 5.351 0.7858 -0.7675 0.9727 + 720CDL2 CC18 1550 9.275 13.724 5.479 0.0045 -0.5157 0.1164 + 720CDL2 H18R 1551 9.340 13.802 5.525 -1.5282 1.4383 -0.9902 + 720CDL2 H18S 1552 9.207 13.671 5.548 1.4475 -3.5844 -0.8107 + 720CDL2 H18T 1553 9.223 13.776 5.395 -1.9197 0.1878 1.7232 + 720CDL2 CD3 1554 10.064 13.188 4.139 -0.3847 -0.0254 0.1278 + 720CDL2 H3X 1555 10.113 13.272 4.085 -1.0447 0.6947 0.6467 + 720CDL2 H3Y 1556 10.002 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0.3853 + 720CDL2 H15X 1589 10.059 13.060 5.371 0.0964 0.3593 1.5046 + 720CDL2 H15Y 1590 9.929 13.138 5.467 1.3037 -1.0267 1.8379 + 720CDL2 CD16 1591 9.909 12.919 5.439 0.2573 -0.1922 0.3206 + 720CDL2 H16X 1592 9.802 12.943 5.421 -0.1384 -1.4019 1.0294 + 720CDL2 H16Y 1593 9.995 12.929 5.508 1.2904 -0.2440 -0.9435 + 720CDL2 CD17 1594 9.845 12.888 5.574 -0.0108 -0.1238 0.2100 + 720CDL2 H17X 1595 9.734 12.883 5.569 0.0565 -1.5631 0.2041 + 720CDL2 H17Y 1596 9.867 12.966 5.650 2.0237 -0.0762 -0.4264 + 720CDL2 CD18 1597 9.900 12.759 5.633 -0.2439 -0.3077 0.0291 + 720CDL2 H18X 1598 9.886 12.681 5.555 -0.1835 0.4837 -0.7760 + 720CDL2 H18Y 1599 10.007 12.764 5.661 0.6399 -0.9437 -3.1622 + 720CDL2 H18Z 1600 9.857 12.728 5.731 0.9367 1.1731 1.0152 + 721CDL2 C3 1601 8.722 5.423 3.257 0.2856 0.4744 -0.1324 + 721CDL2 HG31 1602 8.770 5.323 3.258 -0.2493 0.2285 0.6401 + 721CDL2 HG32 1603 8.696 5.450 3.361 1.3349 -0.0822 0.2718 + 721CDL2 P3 1604 8.462 5.383 3.226 -0.0130 0.3981 -0.1014 + 721CDL2 OP33 1605 8.390 5.293 3.133 0.0811 0.0538 0.1707 + 721CDL2 OP34 1606 8.413 5.519 3.258 -0.0910 0.2918 0.2482 + 721CDL2 OP31 1607 8.611 5.405 3.169 0.2171 -0.4761 0.1558 + 721CDL2 OP32 1608 8.489 5.307 3.363 0.5843 0.9266 0.0751 + 721CDL2 C31 1609 8.372 5.278 3.441 1.0869 0.3355 0.6085 + 721CDL2 H31J 1610 8.396 5.189 3.504 1.8961 0.4268 0.4338 + 721CDL2 H31K 1611 8.286 5.242 3.381 1.1467 -1.3440 1.5130 + 721CDL2 C2 1612 8.822 5.527 3.201 0.7234 0.0867 -0.0807 + 721CDL2 HG22 1613 8.810 5.539 3.092 1.7529 0.0048 -0.1933 + 721CDL2 OG12 1614 8.797 5.650 3.268 0.3098 -0.1505 0.2060 + 721CDL2 HO12 1615 8.767 5.717 3.205 0.5281 -0.5050 -0.2752 + 721CDL2 C1 1616 8.970 5.497 3.225 0.7527 0.4346 0.1771 + 721CDL2 HG11 1617 9.030 5.591 3.226 2.9464 -0.9492 0.2168 + 721CDL2 HG12 1618 8.979 5.449 3.325 0.7251 -2.0941 -1.0155 + 721CDL2 P1 1619 9.043 5.259 3.121 -0.1456 -0.0257 -0.0221 + 721CDL2 OP13 1620 8.927 5.198 3.052 0.0591 -0.1356 -0.2780 + 721CDL2 OP14 1621 9.174 5.239 3.054 -0.0597 -0.5095 0.2787 + 721CDL2 OP11 1622 9.021 5.417 3.118 0.2752 0.0357 0.2445 + 721CDL2 OP12 1623 9.063 5.219 3.275 -0.1012 0.4179 0.0845 + 721CDL2 C11 1624 9.184 5.254 3.342 0.3178 -0.0832 -0.3992 + 721CDL2 H11J 1625 9.253 5.313 3.278 -0.0714 -1.7478 -2.3593 + 721CDL2 H11K 1626 9.237 5.163 3.377 0.3273 1.4411 3.6698 + 721CDL2 C12 1627 9.158 5.338 3.469 -0.0198 -0.8808 0.0619 + 721CDL2 H12J 1628 9.162 5.445 3.439 0.5408 -0.7336 0.6605 + 721CDL2 O12 1629 9.253 5.299 3.569 0.1152 0.2063 0.3524 + 721CDL2 CA1 1630 9.377 5.342 3.550 -0.0109 0.3094 -0.3091 + 721CDL2 OA1 1631 9.424 5.403 3.455 0.2838 -0.0517 -0.3941 + 721CDL2 CA2 1632 9.460 5.299 3.671 0.1160 0.7126 -0.2506 + 721CDL2 H2A 1633 9.389 5.240 3.733 -1.5003 1.1607 -1.6507 + 721CDL2 H2B 1634 9.541 5.238 3.625 0.5138 0.0520 1.3348 + 721CDL2 C13 1635 9.021 5.308 3.532 -0.2946 0.2659 0.0206 + 721CDL2 H13J 1636 9.028 5.204 3.569 1.5714 -0.7477 -3.2003 + 721CDL2 H13K 1637 8.935 5.298 3.463 -1.2015 -3.4465 1.6795 + 721CDL2 O13 1638 8.980 5.398 3.636 -0.0637 0.5661 -0.1502 + 721CDL2 CB1 1639 8.870 5.362 3.701 0.4408 0.0008 0.3994 + 721CDL2 OB1 1640 8.814 5.256 3.682 0.4184 0.1083 -0.0868 + 721CDL2 CB2 1641 8.827 5.472 3.798 0.3174 0.4916 -0.2250 + 721CDL2 H2D 1642 8.894 5.560 3.788 0.2671 0.3688 -1.6095 + 721CDL2 H2E 1643 8.723 5.496 3.766 0.1806 0.1163 -0.0642 + 721CDL2 C32 1644 8.328 5.400 3.522 -0.3764 -0.0024 0.3141 + 721CDL2 H32J 1645 8.366 5.492 3.473 -1.3443 0.6124 0.7131 + 721CDL2 O32 1646 8.395 5.406 3.648 -0.7381 0.7368 0.4725 + 721CDL2 CC1 1647 8.363 5.317 3.742 -0.2876 0.2947 0.2063 + 721CDL2 OC1 1648 8.335 5.199 3.726 0.0368 0.2041 0.3427 + 721CDL2 CC2 1649 8.345 5.377 3.880 0.0402 0.2917 0.2529 + 721CDL2 H2R 1650 8.378 5.483 3.871 1.9609 -0.3403 -0.1202 + 721CDL2 H2S 1651 8.238 5.394 3.907 0.0021 1.9927 -1.0240 + 721CDL2 C33 1652 8.175 5.415 3.535 -0.4510 -0.1590 -0.3421 + 721CDL2 H33J 1653 8.152 5.510 3.588 -1.4008 -0.1046 -0.8498 + 721CDL2 H33K 1654 8.134 5.431 3.433 1.4509 -2.4532 -1.4874 + 721CDL2 O33 1655 8.115 5.299 3.592 0.2723 -0.1480 0.4406 + 721CDL2 CD1 1656 8.041 5.303 3.703 -0.5154 0.3072 -0.1074 + 721CDL2 OD1 1657 8.011 5.405 3.763 -0.1749 0.0686 0.4598 + 721CDL2 CD2 1658 7.992 5.166 3.747 0.4313 -0.0652 -0.2097 + 721CDL2 H2X 1659 8.056 5.098 3.685 -2.0065 0.8197 -3.7431 + 721CDL2 H2Y 1660 7.887 5.157 3.712 0.7001 0.4950 -1.1733 + 721CDL2 CA3 1661 9.541 5.408 3.741 0.4501 0.2969 -0.0047 + 721CDL2 H3A 1662 9.636 5.423 3.685 -0.0570 -2.2065 -1.5429 + 721CDL2 H3B 1663 9.481 5.501 3.744 0.5674 0.3482 0.9981 + 721CDL2 CA4 1664 9.567 5.369 3.886 0.7734 0.2820 -0.0676 + 721CDL2 H4A 1665 9.624 5.274 3.897 -1.3101 -1.0179 -0.6272 + 721CDL2 H4B 1666 9.478 5.368 3.952 0.6609 -1.5861 -0.2656 + 721CDL2 CA5 1667 9.648 5.479 3.956 0.4726 0.1748 0.4631 + 721CDL2 H5A 1668 9.739 5.510 3.900 0.9292 -2.6845 -0.3951 + 721CDL2 H5B 1669 9.587 5.571 3.949 -0.3437 -0.6023 -3.0866 + 721CDL2 CA6 1670 9.678 5.453 4.103 -0.1095 -0.1326 0.5262 + 721CDL2 H6A 1671 9.579 5.417 4.140 -0.7861 1.0589 -0.1017 + 721CDL2 H6B 1672 9.751 5.370 4.112 -0.0022 -0.0591 0.2851 + 721CDL2 CA7 1673 9.724 5.584 4.168 -0.0009 0.0458 0.0775 + 721CDL2 H7A 1674 9.646 5.662 4.164 0.7881 0.8272 0.0790 + 721CDL2 H7B 1675 9.808 5.623 4.107 0.0410 0.2197 0.2501 + 721CDL2 CA8 1676 9.753 5.569 4.318 -0.0098 0.1218 0.0856 + 721CDL2 H8A 1677 9.661 5.550 4.376 -1.6187 2.9151 -1.5391 + 721CDL2 H8B 1678 9.811 5.475 4.327 -2.9142 -1.6748 0.1313 + 721CDL2 CA9 1679 9.840 5.680 4.370 -0.2062 0.0629 0.5621 + 721CDL2 H9A 1680 9.904 5.727 4.293 1.1331 -2.6114 0.0531 + 721CDL2 CA10 1681 9.839 5.734 4.493 0.3415 0.4031 0.4155 + 721CDL2 H10A 1682 9.906 5.818 4.516 0.1505 0.3908 1.0298 + 721CDL2 CA11 1683 9.750 5.696 4.608 -0.2313 -0.3006 -0.2591 + 721CDL2 H11A 1684 9.661 5.762 4.605 0.2520 0.3096 -1.0056 + 721CDL2 H11B 1685 9.718 5.590 4.596 -2.0423 -0.1320 3.1516 + 721CDL2 CA12 1686 9.810 5.711 4.748 -0.5094 0.2050 -0.1977 + 721CDL2 H12A 1687 9.841 5.817 4.762 -0.7614 0.3696 -0.8354 + 721CDL2 H12B 1688 9.900 5.648 4.762 -1.0284 -0.0008 2.1410 + 721CDL2 CA13 1689 9.710 5.682 4.860 -0.3076 0.5336 0.0794 + 721CDL2 H13A 1690 9.651 5.591 4.835 0.8741 -0.2766 0.2024 + 721CDL2 H13B 1691 9.627 5.756 4.860 0.2700 1.1691 -0.9233 + 721CDL2 CA14 1692 9.785 5.664 4.992 0.2899 0.5994 -0.2512 + 721CDL2 H14A 1693 9.839 5.568 4.981 2.0762 1.5657 0.0755 + 721CDL2 H14B 1694 9.871 5.731 5.013 0.6122 -0.7551 2.8861 + 721CDL2 CA15 1695 9.700 5.668 5.120 -0.1667 0.0571 -0.5365 + 721CDL2 H15A 1696 9.653 5.767 5.140 -1.4032 -0.5553 -0.4372 + 721CDL2 H15B 1697 9.617 5.595 5.116 -1.2806 1.3355 -0.7831 + 721CDL2 CA16 1698 9.787 5.630 5.240 -0.6182 0.5753 -0.0528 + 721CDL2 H16A 1699 9.875 5.698 5.238 -0.4724 0.3822 -0.0765 + 721CDL2 H16B 1700 9.825 5.527 5.227 -1.8596 0.1021 0.0192 + 721CDL2 CA17 1701 9.722 5.632 5.379 -0.3399 0.4056 0.0831 + 721CDL2 H17A 1702 9.801 5.563 5.417 -1.3492 -0.8418 -0.0909 + 721CDL2 H17B 1703 9.723 5.736 5.339 0.3875 -0.0155 -0.9902 + 721CDL2 CA18 1704 9.744 5.706 5.511 0.5101 0.4806 -0.0970 + 721CDL2 H18A 1705 9.729 5.642 5.600 2.5810 0.2169 0.0702 + 721CDL2 H18B 1706 9.846 5.751 5.517 0.9810 -0.7676 1.4286 + 721CDL2 H18C 1707 9.670 5.789 5.521 0.9369 0.8462 0.0739 + 721CDL2 CB3 1708 8.830 5.429 3.944 0.3828 0.0773 -0.3485 + 721CDL2 H3D 1709 8.760 5.498 3.996 -0.1149 -0.9718 0.3988 + 721CDL2 H3E 1710 8.810 5.320 3.954 0.2820 0.1073 -0.2320 + 721CDL2 CB4 1711 8.972 5.451 3.997 0.1871 -0.0068 0.2166 + 721CDL2 H4D 1712 9.045 5.400 3.931 -0.3721 0.6312 -0.8854 + 721CDL2 H4E 1713 9.005 5.557 3.994 -1.4492 0.4178 -2.8452 + 721CDL2 CB5 1714 8.993 5.402 4.141 0.4240 0.2887 0.2807 + 721CDL2 H5D 1715 8.990 5.291 4.141 -2.1367 0.3694 2.2686 + 721CDL2 H5E 1716 9.096 5.436 4.164 0.4369 1.2318 -1.1177 + 721CDL2 CB6 1717 8.898 5.458 4.247 0.0292 0.2888 -0.0809 + 721CDL2 H6D 1718 8.790 5.432 4.237 0.3795 -1.7944 1.4491 + 721CDL2 H6E 1719 8.894 5.568 4.229 -2.2215 0.1689 -0.4033 + 721CDL2 CB7 1720 8.951 5.441 4.389 -1.0551 0.0844 0.2990 + 721CDL2 H7D 1721 9.058 5.470 4.389 -1.2374 0.7604 0.4701 + 721CDL2 H7E 1722 8.897 5.515 4.452 -0.7695 -1.2697 2.1559 + 721CDL2 CB8 1723 8.928 5.300 4.443 -0.3424 0.0424 0.5019 + 721CDL2 H8D 1724 8.882 5.246 4.357 -2.7736 1.6555 0.7796 + 721CDL2 H8E 1725 9.027 5.252 4.458 -0.4273 -0.0554 0.7456 + 721CDL2 CB9 1726 8.852 5.280 4.571 0.7862 0.0770 1.1727 + 721CDL2 H9D 1727 8.871 5.184 4.622 -0.7746 -0.9853 -0.2098 + 721CDL2 CB10 1728 8.762 5.367 4.616 0.4859 0.0926 0.5471 + 721CDL2 H10D 1729 8.739 5.460 4.561 0.1110 0.3727 1.1654 + 721CDL2 CB11 1730 8.694 5.366 4.750 -0.2563 -0.0010 0.1677 + 721CDL2 H11D 1731 8.597 5.420 4.746 0.0923 0.6327 0.2953 + 721CDL2 H11E 1732 8.757 5.423 4.822 0.4569 -0.4783 -0.0846 + 721CDL2 CB12 1733 8.679 5.221 4.797 -0.0800 -0.0459 0.0962 + 721CDL2 H12D 1734 8.627 5.163 4.717 -0.8881 2.1313 -0.9749 + 721CDL2 H12E 1735 8.781 5.178 4.806 -0.6434 -1.4874 -0.3416 + 721CDL2 CB13 1736 8.610 5.202 4.932 0.1241 0.2416 0.2381 + 721CDL2 H13D 1737 8.512 5.254 4.934 0.7974 1.5247 0.1507 + 721CDL2 H13E 1738 8.672 5.242 5.016 0.7519 -1.5830 0.6650 + 721CDL2 CB14 1739 8.588 5.051 4.951 -0.4332 0.2767 -0.0948 + 721CDL2 H14D 1740 8.689 5.006 4.963 -0.3651 0.4277 -0.0638 + 721CDL2 H14E 1741 8.543 5.013 4.858 0.7231 -0.7326 -0.2411 + 721CDL2 CB15 1742 8.499 5.020 5.071 -0.0031 -0.0352 0.1425 + 721CDL2 H15D 1743 8.507 4.912 5.095 -0.1704 -0.7227 -2.8719 + 721CDL2 H15E 1744 8.537 5.076 5.159 1.5984 0.0357 -0.6002 + 721CDL2 CB16 1745 8.350 5.050 5.052 -0.0612 -0.2588 0.2782 + 721CDL2 H16D 1746 8.344 5.159 5.030 -0.8365 -0.6036 -1.1499 + 721CDL2 H16E 1747 8.311 4.998 4.962 1.1833 -1.7525 0.5940 + 721CDL2 CB17 1748 8.275 5.005 5.178 0.0537 -0.0727 0.4173 + 721CDL2 H17D 1749 8.178 5.060 5.174 0.4938 0.8443 1.9579 + 721CDL2 H17E 1750 8.336 5.041 5.263 1.0772 -1.1462 0.1388 + 721CDL2 CB18 1751 8.244 4.856 5.190 0.4245 -0.1645 0.2550 + 721CDL2 H18D 1752 8.332 4.791 5.211 0.3860 -0.1264 0.5701 + 721CDL2 H18E 1753 8.197 4.814 5.098 1.1878 -1.3768 0.4185 + 721CDL2 H18F 1754 8.175 4.833 5.274 2.2796 0.9822 2.0911 + 721CDL2 CC3 1755 8.428 5.315 3.993 -0.5398 -0.2075 0.4134 + 721CDL2 H3R 1756 8.530 5.292 3.955 0.1017 0.3051 1.8332 + 721CDL2 H3S 1757 8.384 5.218 4.024 -1.7361 -0.4725 -2.1486 + 721CDL2 CC4 1758 8.434 5.421 4.104 -0.5255 -0.1129 0.3202 + 721CDL2 H4R 1759 8.500 5.503 4.069 0.2819 -0.3885 1.2040 + 721CDL2 H4S 1760 8.481 5.369 4.190 -0.7180 -0.8485 -0.0146 + 721CDL2 CC5 1761 8.302 5.482 4.151 -0.4611 -0.2542 0.6849 + 721CDL2 H5R 1762 8.254 5.537 4.067 0.9375 -0.4721 -0.2538 + 721CDL2 H5S 1763 8.223 5.413 4.187 -1.0545 1.2197 2.2551 + 721CDL2 CC6 1764 8.323 5.605 4.241 0.1624 0.1016 0.0543 + 721CDL2 H6R 1765 8.235 5.671 4.224 -0.1952 -0.5346 -0.5975 + 721CDL2 H6S 1766 8.410 5.663 4.203 1.6995 -2.2880 -0.0975 + 721CDL2 CC7 1767 8.332 5.564 4.388 -0.0856 0.0608 0.0599 + 721CDL2 H7R 1768 8.230 5.543 4.427 -0.0591 1.5726 0.9491 + 721CDL2 H7S 1769 8.402 5.481 4.409 -1.3702 -1.2675 -0.9121 + 721CDL2 CC8 1770 8.391 5.674 4.477 -0.0745 -0.2790 0.4736 + 721CDL2 H8R 1771 8.391 5.638 4.582 -0.7112 -2.4406 -0.2490 + 721CDL2 H8S 1772 8.324 5.763 4.472 0.4390 0.0948 0.3771 + 721CDL2 CC9 1773 8.535 5.703 4.447 -0.0386 -0.3838 0.5312 + 721CDL2 H9R 1774 8.561 5.697 4.340 0.1954 -0.8817 0.6173 + 721CDL2 CC10 1775 8.634 5.723 4.534 0.7100 -0.1900 -0.3533 + 721CDL2 H10R 1776 8.733 5.755 4.497 -0.3466 -0.8755 -3.7189 + 721CDL2 CC11 1777 8.636 5.718 4.684 0.4129 0.1989 -0.3356 + 721CDL2 H11R 1778 8.536 5.720 4.732 1.0969 -0.2000 1.1320 + 721CDL2 H11S 1779 8.690 5.636 4.737 0.4458 -0.2539 -1.0782 + 721CDL2 CC12 1780 8.706 5.847 4.727 0.7933 0.0406 -0.4680 + 721CDL2 H12R 1781 8.657 5.938 4.686 2.0385 0.9013 -0.0611 + 721CDL2 H12S 1782 8.817 5.845 4.717 1.0756 0.8906 2.2172 + 721CDL2 CC13 1783 8.682 5.883 4.874 0.0436 -0.8561 -0.3752 + 721CDL2 H13R 1784 8.573 5.895 4.891 0.2892 1.1889 -0.2173 + 721CDL2 H13S 1785 8.727 5.981 4.900 0.2921 -0.7293 -1.2833 + 721CDL2 CC14 1786 8.722 5.780 4.980 0.6605 -0.2037 0.0178 + 721CDL2 H14R 1787 8.833 5.776 4.975 0.7866 1.6860 1.0425 + 721CDL2 H14S 1788 8.689 5.677 4.956 -2.6034 0.2407 2.5603 + 721CDL2 CC15 1789 8.686 5.805 5.126 -0.0202 -0.0862 -0.1719 + 721CDL2 H15R 1790 8.768 5.757 5.184 -0.3314 0.7988 1.0128 + 721CDL2 H15S 1791 8.678 5.914 5.145 -0.4370 -0.0691 -0.4444 + 721CDL2 CC16 1792 8.556 5.737 5.169 0.1084 -0.0644 0.2855 + 721CDL2 H16R 1793 8.560 5.627 5.153 -3.1367 -0.1404 -0.1204 + 721CDL2 H16S 1794 8.475 5.783 5.109 1.3345 0.2424 -1.1006 + 721CDL2 CC17 1795 8.529 5.758 5.319 0.2801 0.2055 0.2779 + 721CDL2 H17R 1796 8.423 5.734 5.339 0.2946 0.8959 1.1949 + 721CDL2 H17S 1797 8.596 5.688 5.373 -0.4787 0.7305 1.8871 + 721CDL2 CC18 1798 8.544 5.898 5.376 -0.5523 0.1558 0.6000 + 721CDL2 H18R 1799 8.649 5.916 5.406 -1.0042 -1.0270 2.8880 + 721CDL2 H18S 1800 8.520 5.984 5.310 -0.4747 -0.2759 0.0150 + 721CDL2 H18T 1801 8.491 5.916 5.472 -1.0516 2.5956 -0.1073 + 721CDL2 CD3 1802 8.012 5.136 3.895 0.0846 0.5773 -0.0402 + 721CDL2 H3X 1803 8.116 5.162 3.923 -0.2435 1.2906 0.5774 + 721CDL2 H3Y 1804 7.980 5.032 3.919 0.4413 -0.1409 -2.6461 + 721CDL2 CD4 1805 7.926 5.219 3.990 -0.6676 -0.3165 0.0611 + 721CDL2 H4X 1806 7.820 5.194 3.968 -0.3342 -0.7288 -1.0514 + 721CDL2 H4Y 1807 7.944 5.327 3.972 1.3252 -0.8931 -1.3836 + 721CDL2 CD5 1808 7.947 5.190 4.139 -0.3458 -0.6911 -0.0569 + 721CDL2 H5X 1809 8.041 5.242 4.166 -0.0476 -1.1751 -0.1658 + 721CDL2 H5Y 1810 7.968 5.083 4.162 -0.3523 -0.8332 -0.7005 + 721CDL2 CD6 1811 7.835 5.236 4.232 -0.1036 -0.3646 0.0663 + 721CDL2 H6X 1812 7.748 5.169 4.220 -1.2147 1.0567 0.0765 + 721CDL2 H6Y 1813 7.800 5.336 4.197 0.8564 -0.3632 -0.9092 + 721CDL2 CD7 1814 7.876 5.246 4.379 -0.0146 0.1099 0.0140 + 721CDL2 H7X 1815 7.934 5.159 4.417 -2.2543 -1.1544 0.5328 + 721CDL2 H7Y 1816 7.952 5.325 4.398 0.6940 -0.0449 -2.1493 + 721CDL2 CD8 1817 7.759 5.268 4.474 -0.1722 -0.0692 -0.1421 + 721CDL2 H8X 1818 7.700 5.174 4.461 -0.6142 0.1106 0.5432 + 721CDL2 H8Y 1819 7.806 5.274 4.575 -0.4155 2.8404 -0.2007 + 721CDL2 CD9 1820 7.675 5.387 4.437 -0.5679 -0.3266 -0.0813 + 721CDL2 H9X 1821 7.622 5.381 4.341 -1.3670 2.5916 0.1621 + 721CDL2 CD10 1822 7.646 5.493 4.514 -0.1116 -0.2620 -0.0015 + 721CDL2 H10X 1823 7.570 5.563 4.477 0.3106 1.0201 1.5611 + 721CDL2 CD11 1824 7.701 5.540 4.646 -0.8527 0.4015 0.0772 + 721CDL2 H11X 1825 7.752 5.460 4.705 -0.7377 0.4965 0.1024 + 721CDL2 H11Y 1826 7.615 5.568 4.710 -0.5850 1.2228 0.0717 + 721CDL2 CD12 1827 7.808 5.647 4.628 -0.3405 -0.0627 0.3556 + 721CDL2 H12X 1828 7.885 5.615 4.554 -0.2024 -0.8722 0.8520 + 721CDL2 H12Y 1829 7.756 5.735 4.584 1.8208 0.3252 -1.4189 + 721CDL2 CD13 1830 7.873 5.695 4.759 -0.2860 0.0404 0.3022 + 721CDL2 H13X 1831 7.918 5.608 4.812 -0.5701 -0.3600 -0.1090 + 721CDL2 H13Y 1832 7.788 5.729 4.822 -0.1106 1.7373 -0.3834 + 721CDL2 CD14 1833 7.981 5.802 4.744 -0.4354 0.0768 -0.4939 + 721CDL2 H14X 1834 7.929 5.888 4.696 -0.5852 0.8148 1.0082 + 721CDL2 H14Y 1835 8.064 5.779 4.674 -0.4711 0.0582 -0.5304 + 721CDL2 CD15 1836 8.041 5.840 4.879 0.2148 -0.9211 -0.4954 + 721CDL2 H15X 1837 7.973 5.913 4.929 -0.9348 -1.9616 -0.5626 + 721CDL2 H15Y 1838 8.045 5.749 4.942 -2.2328 -0.8775 -0.2429 + 721CDL2 CD16 1839 8.180 5.904 4.879 -0.4555 0.5697 -0.0154 + 721CDL2 H16X 1840 8.257 5.831 4.847 -0.3639 0.5997 0.1439 + 721CDL2 H16Y 1841 8.181 5.990 4.808 3.7864 0.0113 -0.6511 + 721CDL2 CD17 1842 8.218 5.965 5.014 -0.6388 0.0569 0.2647 + 721CDL2 H17X 1843 8.133 6.024 5.054 -0.0666 0.3712 1.0164 + 721CDL2 H17Y 1844 8.238 5.877 5.080 -1.6429 1.6012 2.6212 + 721CDL2 CD18 1845 8.340 6.057 5.001 -0.4489 -0.1635 0.4184 + 721CDL2 H18X 1846 8.424 5.985 4.996 -2.4939 -2.5368 -0.4516 + 721CDL2 H18Y 1847 8.355 6.128 5.085 0.9594 -1.9268 1.6542 + 721CDL2 H18Z 1848 8.330 6.120 4.911 -0.2346 0.6774 0.9821 + 722CDL2 C3 1849 8.208 13.401 3.741 -0.5767 -0.0780 -0.2524 + 722CDL2 HG31 1850 8.149 13.326 3.684 -0.5715 -0.9680 0.9279 + 722CDL2 HG32 1851 8.135 13.481 3.767 0.5017 0.2267 1.8327 + 722CDL2 P3 1852 8.392 13.585 3.670 -0.1259 -0.2988 0.2277 + 722CDL2 OP33 1853 8.330 13.689 3.584 0.3645 -0.1419 0.0591 + 722CDL2 OP34 1854 8.537 13.559 3.657 -0.1320 -0.0471 -0.3527 + 722CDL2 OP31 1855 8.312 13.448 3.654 -0.4832 -0.0424 -0.1249 + 722CDL2 OP32 1856 8.379 13.615 3.827 -0.0878 -0.0236 0.1817 + 722CDL2 C31 1857 8.454 13.728 3.870 -0.0102 -0.2359 0.6031 + 722CDL2 H31J 1858 8.555 13.741 3.825 -0.5134 -0.7495 -0.6696 + 722CDL2 H31K 1859 8.397 13.823 3.862 0.2973 -0.0789 0.3207 + 722CDL2 C2 1860 8.267 13.329 3.863 0.5590 0.2442 -0.6077 + 722CDL2 HG22 1861 8.378 13.329 3.857 0.4699 -0.1530 -2.0698 + 722CDL2 OG12 1862 8.240 13.414 3.974 0.7564 0.2892 -0.5968 + 722CDL2 HO12 1863 8.255 13.501 3.936 1.0752 0.7913 0.6720 + 722CDL2 C1 1864 8.205 13.192 3.897 0.4238 0.3877 -0.2622 + 722CDL2 HG11 1865 8.095 13.207 3.894 0.3495 -0.1696 -0.4264 + 722CDL2 HG12 1866 8.228 13.164 4.001 -1.9906 1.0789 0.4712 + 722CDL2 P1 1867 8.381 13.010 3.816 -0.1020 -0.0528 0.3623 + 722CDL2 OP13 1868 8.344 12.869 3.839 0.2438 -0.1734 0.1701 + 722CDL2 OP14 1869 8.472 13.038 3.703 0.1514 0.0973 0.6059 + 722CDL2 OP11 1870 8.251 13.101 3.797 0.2552 0.3312 -0.2880 + 722CDL2 OP12 1871 8.457 13.066 3.945 -0.1903 0.3766 0.2318 + 722CDL2 C11 1872 8.439 13.022 4.080 0.2656 0.2535 0.2538 + 722CDL2 H11J 1873 8.337 12.978 4.090 -0.7410 2.2848 -1.0715 + 722CDL2 H11K 1874 8.434 13.105 4.155 -2.1494 1.5096 -1.2865 + 722CDL2 C12 1875 8.548 12.921 4.118 -0.1384 -0.2799 0.0393 + 722CDL2 H12J 1876 8.551 12.851 4.032 1.9973 1.5744 -1.4087 + 722CDL2 O12 1877 8.494 12.843 4.225 0.2243 -0.2800 0.2117 + 722CDL2 CA1 1878 8.485 12.897 4.347 0.1105 -0.2173 0.1743 + 722CDL2 OA1 1879 8.515 13.011 4.379 0.1598 -0.1621 -0.0561 + 722CDL2 CA2 1880 8.418 12.793 4.436 -0.1967 -0.1618 0.0018 + 722CDL2 H2A 1881 8.311 12.816 4.449 0.1942 1.7974 -0.2432 + 722CDL2 H2B 1882 8.434 12.695 4.385 -0.7032 -0.3145 0.1530 + 722CDL2 C13 1883 8.691 12.972 4.142 -0.0475 -0.2911 -0.4467 + 722CDL2 H13J 1884 8.682 13.078 4.173 0.2041 0.3762 -2.5824 + 722CDL2 H13K 1885 8.747 12.961 4.046 0.9465 -0.5082 0.1571 + 722CDL2 O13 1886 8.767 12.898 4.237 -0.0113 0.3151 -0.0127 + 722CDL2 CB1 1887 8.866 12.963 4.299 0.2245 -0.1842 0.1338 + 722CDL2 OB1 1888 8.915 13.068 4.262 0.4361 -0.1940 0.3898 + 722CDL2 CB2 1889 8.915 12.879 4.416 -0.0170 0.1759 0.4829 + 722CDL2 H2D 1890 9.026 12.872 4.426 -0.0109 0.1695 0.4803 + 722CDL2 H2E 1891 8.895 12.770 4.410 -0.9313 0.2958 1.3940 + 722CDL2 C32 1892 8.477 13.702 4.020 -0.1029 -0.4273 0.5852 + 722CDL2 H32J 1893 8.387 13.645 4.052 -0.4936 -0.1729 -0.0553 + 722CDL2 O32 1894 8.467 13.822 4.097 -0.4589 0.3790 -0.7132 + 722CDL2 CC1 1895 8.575 13.899 4.112 -0.0592 -0.3063 -0.0753 + 722CDL2 OC1 1896 8.677 13.893 4.046 -0.3724 0.0296 -0.6029 + 722CDL2 CC2 1897 8.541 13.996 4.224 0.1793 0.1040 -0.3563 + 722CDL2 H2R 1898 8.590 14.092 4.194 0.5074 0.1510 0.3146 + 722CDL2 H2S 1899 8.430 14.004 4.224 0.1471 -0.3222 0.3476 + 722CDL2 C33 1900 8.600 13.617 4.055 0.4772 -0.0389 -0.5307 + 722CDL2 H33J 1901 8.659 13.619 3.960 -0.1943 -0.5134 -0.9515 + 722CDL2 H33K 1902 8.658 13.664 4.137 1.1395 0.0792 -1.0675 + 722CDL2 O33 1903 8.572 13.479 4.081 0.7129 0.0005 -0.0065 + 722CDL2 CD1 1904 8.547 13.429 4.202 -0.0823 0.6664 0.1034 + 722CDL2 OD1 1905 8.535 13.310 4.224 -0.5766 0.7451 0.2622 + 722CDL2 CD2 1906 8.540 13.533 4.314 0.6329 0.9992 -0.1643 + 722CDL2 H2X 1907 8.641 13.568 4.346 0.2303 2.4351 -0.4800 + 722CDL2 H2Y 1908 8.475 13.618 4.285 2.0350 1.8502 -0.8366 + 722CDL2 CA3 1909 8.486 12.793 4.573 -0.4976 0.7718 0.1431 + 722CDL2 H3A 1910 8.492 12.896 4.615 -0.6277 0.2241 1.5118 + 722CDL2 H3B 1911 8.588 12.754 4.553 -0.6747 0.3528 0.0523 + 722CDL2 CA4 1912 8.419 12.701 4.675 -0.3640 0.4590 -0.0532 + 722CDL2 H4A 1913 8.308 12.708 4.686 -0.3125 -0.5867 1.1260 + 722CDL2 H4B 1914 8.442 12.603 4.629 -1.7748 0.2151 -0.2760 + 722CDL2 CA5 1915 8.488 12.695 4.811 0.0929 -0.0019 -0.3033 + 722CDL2 H5A 1916 8.595 12.670 4.795 -0.3338 -1.9863 -0.0702 + 722CDL2 H5B 1917 8.489 12.794 4.861 0.5997 -0.3121 0.3096 + 722CDL2 CA6 1918 8.423 12.591 4.903 -0.1985 0.4013 -0.0542 + 722CDL2 H6A 1919 8.313 12.611 4.903 -0.0987 0.9202 0.9598 + 722CDL2 H6B 1920 8.425 12.487 4.865 -0.5407 0.2947 0.2085 + 722CDL2 CA7 1921 8.480 12.601 5.045 0.0499 -0.4958 -0.0894 + 722CDL2 H7A 1922 8.544 12.691 5.054 -0.7103 0.0490 -0.1966 + 722CDL2 H7B 1923 8.547 12.515 5.068 1.1457 0.6288 0.9042 + 722CDL2 CA8 1924 8.370 12.603 5.151 0.1858 -0.3880 0.0504 + 722CDL2 H8A 1925 8.425 12.575 5.244 0.0852 -3.5586 -0.8344 + 722CDL2 H8B 1926 8.307 12.514 5.131 1.2383 -0.8532 -1.1920 + 722CDL2 CA9 1927 8.284 12.726 5.156 -0.0622 -0.5714 0.4562 + 722CDL2 H9A 1928 8.241 12.760 5.061 -0.4366 -1.6696 0.2248 + 722CDL2 CA10 1929 8.268 12.792 5.271 0.1143 0.2030 0.0249 + 722CDL2 H10A 1930 8.197 12.877 5.272 -0.9405 -0.6847 0.7424 + 722CDL2 CA11 1931 8.319 12.762 5.409 -0.5290 -0.4491 0.1226 + 722CDL2 H11A 1932 8.332 12.856 5.466 0.2219 0.5674 -1.6963 + 722CDL2 H11B 1933 8.423 12.724 5.398 -0.1564 1.0664 -1.6788 + 722CDL2 CA12 1934 8.233 12.663 5.487 -0.2274 -0.9148 -0.1353 + 722CDL2 H12A 1935 8.125 12.685 5.472 -0.1892 0.1400 1.0832 + 722CDL2 H12B 1936 8.250 12.558 5.458 2.3399 -0.4658 -0.2414 + 722CDL2 CA13 1937 8.263 12.678 5.637 0.1560 -0.4084 -0.2634 + 722CDL2 H13A 1938 8.231 12.781 5.665 1.2313 -0.2127 0.2437 + 722CDL2 H13B 1939 8.372 12.678 5.659 -0.1629 0.8566 1.3237 + 722CDL2 CA14 1940 8.205 12.567 5.724 0.3887 -0.3568 -0.0546 + 722CDL2 H14A 1941 8.096 12.586 5.714 0.4029 -0.4871 -0.3792 + 722CDL2 H14B 1942 8.245 12.471 5.686 1.0473 -0.4462 0.8207 + 722CDL2 CA15 1943 8.247 12.573 5.872 -0.3578 -0.1875 0.1508 + 722CDL2 H15A 1944 8.357 12.558 5.868 0.1013 3.8011 -3.3275 + 722CDL2 H15B 1945 8.201 12.484 5.920 0.7312 -0.2313 1.1007 + 722CDL2 CA16 1946 8.205 12.694 5.955 -0.9032 -0.3744 0.1522 + 722CDL2 H16A 1947 8.245 12.779 5.896 -0.4005 0.8298 2.2472 + 722CDL2 H16B 1948 8.094 12.699 5.955 -0.9320 -0.6456 -2.4878 + 722CDL2 CA17 1949 8.266 12.690 6.095 -0.4551 -0.0851 -0.0303 + 722CDL2 H17A 1950 8.237 12.786 6.142 -0.6476 0.8750 -2.0544 + 722CDL2 H17B 1951 8.375 12.684 6.074 -0.3062 -1.5822 1.1460 + 722CDL2 CA18 1952 8.219 12.589 6.199 -0.1017 0.0672 0.2712 + 722CDL2 H18A 1953 8.244 12.484 6.169 1.1105 0.4014 0.0933 + 722CDL2 H18B 1954 8.270 12.609 6.296 0.0509 2.0617 -0.2238 + 722CDL2 H18C 1955 8.112 12.602 6.227 -1.1683 -0.7710 -3.4500 + 722CDL2 CB3 1956 8.873 12.936 4.552 -0.4249 0.2167 0.3413 + 722CDL2 H3D 1957 8.763 12.949 4.545 -0.4953 0.0062 0.9723 + 722CDL2 H3E 1958 8.923 13.034 4.569 1.2311 -0.1869 -2.1695 + 722CDL2 CB4 1959 8.906 12.853 4.677 0.1762 0.2588 0.2163 + 722CDL2 H4D 1960 9.016 12.840 4.687 -0.0066 -2.4476 -1.1277 + 722CDL2 H4E 1961 8.869 12.751 4.652 -0.1013 0.3533 0.2477 + 722CDL2 CB5 1962 8.844 12.904 4.807 0.3198 0.4909 0.1947 + 722CDL2 H5D 1963 8.734 12.902 4.794 0.4261 0.0150 -0.6358 + 722CDL2 H5E 1964 8.879 13.008 4.825 0.6651 0.2933 0.6405 + 722CDL2 CB6 1965 8.892 12.822 4.927 -0.1296 -0.6615 -0.4164 + 722CDL2 H6D 1966 9.001 12.837 4.939 -0.6533 1.5907 1.5780 + 722CDL2 H6E 1967 8.869 12.714 4.910 -1.8124 0.0134 -2.4206 + 722CDL2 CB7 1968 8.834 12.876 5.058 -0.2983 -0.4835 -0.5656 + 722CDL2 H7D 1969 8.861 12.983 5.068 0.6761 -0.9478 1.6280 + 722CDL2 H7E 1970 8.723 12.870 5.055 -0.4489 2.8032 -2.0539 + 722CDL2 CB8 1971 8.875 12.795 5.181 0.1003 -0.2278 -0.5362 + 722CDL2 H8D 1972 8.945 12.713 5.153 1.4223 0.9079 -0.5893 + 722CDL2 H8E 1973 8.916 12.867 5.254 -0.0077 -2.0749 1.3718 + 722CDL2 CB9 1974 8.761 12.711 5.232 -0.1254 0.5245 0.1783 + 722CDL2 H9D 1975 8.719 12.630 5.172 -1.9945 0.9024 0.9461 + 722CDL2 CB10 1976 8.705 12.717 5.354 -0.1884 0.2841 0.1598 + 722CDL2 H10D 1977 8.611 12.663 5.372 -0.2382 0.0471 -0.7728 + 722CDL2 CB11 1978 8.740 12.826 5.451 0.3773 0.0024 0.2743 + 722CDL2 H11D 1979 8.792 12.906 5.394 0.3712 0.5475 1.0237 + 722CDL2 H11E 1980 8.652 12.857 5.511 0.1017 1.4432 -0.8721 + 722CDL2 CB12 1981 8.845 12.775 5.551 0.3221 -0.4982 0.0711 + 722CDL2 H12D 1982 8.818 12.674 5.589 -1.2816 0.4341 1.4426 + 722CDL2 H12E 1983 8.942 12.775 5.497 1.3189 -0.2028 1.8924 + 722CDL2 CB13 1984 8.872 12.876 5.662 -0.4839 -0.3267 0.1098 + 722CDL2 H13D 1985 8.778 12.878 5.722 -0.2985 -0.8854 0.4177 + 722CDL2 H13E 1986 8.955 12.842 5.727 0.8327 -1.2190 -2.0422 + 722CDL2 CB14 1987 8.886 13.021 5.615 -0.2477 -0.1960 0.5568 + 722CDL2 H14D 1988 8.790 13.061 5.577 -0.6604 -2.2016 -0.5072 + 722CDL2 H14E 1989 8.966 13.036 5.539 -1.9828 -0.5794 -1.3583 + 722CDL2 CB15 1990 8.912 13.110 5.736 0.2064 0.1126 0.2271 + 722CDL2 H15D 1991 8.900 13.056 5.832 -1.9557 -0.5847 -0.4281 + 722CDL2 H15E 1992 8.835 13.190 5.742 -0.5819 -0.5491 -0.9343 + 722CDL2 CB16 1993 9.045 13.185 5.725 0.3757 -0.2245 -0.0473 + 722CDL2 H16D 1994 9.129 13.114 5.707 -0.1388 -1.4159 2.2255 + 722CDL2 H16E 1995 9.040 13.244 5.631 1.4575 -1.1644 -0.7097 + 722CDL2 CB17 1996 9.085 13.277 5.840 0.0859 -0.7479 0.4687 + 722CDL2 H17D 1997 9.095 13.214 5.931 -0.1861 -0.2759 0.8317 + 722CDL2 H17E 1998 9.011 13.355 5.869 -0.7316 -1.5124 0.4371 + 722CDL2 CB18 1999 9.222 13.345 5.827 -0.3689 0.1085 0.2641 + 722CDL2 H18D 2000 9.236 13.424 5.904 -0.2514 -1.3745 1.7645 + 722CDL2 H18E 2001 9.221 13.393 5.727 0.1598 0.1546 0.2904 + 722CDL2 H18F 2002 9.312 13.281 5.823 -1.0541 -0.8089 -1.0008 + 722CDL2 CC3 2003 8.586 13.957 4.365 -0.1915 -0.2018 -0.3217 + 722CDL2 H3R 2004 8.558 13.853 4.393 0.8298 -0.6589 -0.9782 + 722CDL2 H3S 2005 8.530 14.018 4.438 -0.7926 -0.8588 -0.2230 + 722CDL2 CC4 2006 8.738 13.966 4.380 -0.1629 -0.1919 -0.6199 + 722CDL2 H4R 2007 8.770 14.073 4.372 -1.4374 0.4141 2.2931 + 722CDL2 H4S 2008 8.787 13.911 4.297 2.1599 -0.8515 1.1852 + 722CDL2 CC5 2009 8.797 13.902 4.505 -0.2273 0.9195 -0.0210 + 722CDL2 H5R 2010 8.770 13.795 4.517 0.8381 0.5044 -1.3532 + 722CDL2 H5S 2011 8.908 13.909 4.501 -0.0712 -1.2992 0.4636 + 722CDL2 CC6 2012 8.750 13.964 4.637 -0.0496 -0.3313 0.6404 + 722CDL2 H6R 2013 8.639 13.967 4.638 -0.1081 -1.8143 -2.2500 + 722CDL2 H6S 2014 8.782 13.909 4.728 0.6147 0.0801 0.6566 + 722CDL2 CC7 2015 8.799 14.109 4.652 0.1558 -0.3970 0.6384 + 722CDL2 H7R 2016 8.792 14.157 4.552 -2.1562 0.7238 1.3441 + 722CDL2 H7S 2017 8.908 14.109 4.674 0.2308 -2.2103 0.3013 + 722CDL2 CC8 2018 8.731 14.206 4.749 -0.3235 0.1306 -0.2327 + 722CDL2 H8R 2019 8.716 14.165 4.851 1.8669 -0.0478 0.0193 + 722CDL2 H8S 2020 8.629 14.215 4.704 -0.3098 1.7648 0.0677 + 722CDL2 CC9 2021 8.796 14.341 4.741 0.1051 -0.0942 -0.4717 + 722CDL2 H9R 2022 8.765 14.392 4.648 1.1339 -0.1025 -0.8162 + 722CDL2 CC10 2023 8.886 14.398 4.822 0.1093 -0.7242 -0.0279 + 722CDL2 H10R 2024 8.928 14.497 4.799 -1.0459 -0.3246 -0.4382 + 722CDL2 CC11 2025 8.941 14.335 4.946 -0.3400 0.0375 0.5549 + 722CDL2 H11R 2026 8.868 14.341 5.030 -2.0681 -0.0873 -0.9637 + 722CDL2 H11S 2027 9.030 14.394 4.979 0.6878 -1.6036 0.6837 + 722CDL2 CC12 2028 8.978 14.187 4.938 -0.2093 0.1243 -0.5320 + 722CDL2 H12R 2029 9.041 14.171 4.848 0.0900 0.5596 -0.4063 + 722CDL2 H12S 2030 8.889 14.124 4.918 0.6667 -1.9267 1.9424 + 722CDL2 CC13 2031 9.049 14.132 5.062 -0.2461 -0.3741 -0.7312 + 722CDL2 H13R 2032 9.055 14.024 5.034 -1.3755 -0.7420 0.4455 + 722CDL2 H13S 2033 8.977 14.154 5.144 -0.2256 1.3816 -1.1912 + 722CDL2 CC14 2034 9.191 14.183 5.088 -0.3562 -0.5731 0.2677 + 722CDL2 H14R 2035 9.221 14.152 5.190 -1.8917 -0.5158 0.7480 + 722CDL2 H14S 2036 9.193 14.294 5.090 0.3287 -0.6072 1.2825 + 722CDL2 CC15 2037 9.290 14.131 4.983 0.2591 0.0075 0.5705 + 722CDL2 H15R 2038 9.275 14.186 4.887 -0.2639 -2.9164 -1.0193 + 722CDL2 H15S 2039 9.282 14.022 4.968 -0.7618 0.7637 -4.4768 + 722CDL2 CC16 2040 9.432 14.160 5.032 0.3042 0.0709 0.4194 + 722CDL2 H16R 2041 9.440 14.114 5.133 0.1303 -1.9710 -0.4841 + 722CDL2 H16S 2042 9.451 14.269 5.043 -0.4282 0.1762 0.6439 + 722CDL2 CC17 2043 9.552 14.108 4.952 -0.0352 0.4268 -0.3187 + 722CDL2 H17R 2044 9.529 14.001 4.931 -0.5725 0.3344 0.7212 + 722CDL2 H17S 2045 9.568 14.160 4.855 0.6348 0.4132 -0.2155 + 722CDL2 CC18 2046 9.680 14.119 5.035 0.1164 -0.0469 -0.4793 + 722CDL2 H18R 2047 9.771 14.085 4.982 -1.0498 -2.2741 -1.0956 + 722CDL2 H18S 2048 9.696 14.226 5.059 0.0969 0.0856 -1.0588 + 722CDL2 H18T 2049 9.671 14.069 5.134 -0.7036 0.4765 -0.2933 + 722CDL2 CD3 2050 8.479 13.480 4.444 0.4372 -0.0664 -0.6813 + 722CDL2 H3X 2051 8.543 13.403 4.492 -0.2176 -0.2399 -0.1036 + 722CDL2 H3Y 2052 8.382 13.431 4.422 0.0644 0.7180 -0.8050 + 722CDL2 CD4 2053 8.458 13.595 4.542 0.1492 -0.6800 -0.0158 + 722CDL2 H4X 2054 8.548 13.660 4.547 -0.6589 0.4909 -0.4940 + 722CDL2 H4Y 2055 8.380 13.653 4.488 0.5233 -1.5763 -1.5249 + 722CDL2 CD5 2056 8.409 13.549 4.680 -0.1779 0.3834 0.2230 + 722CDL2 H5X 2057 8.309 13.506 4.658 -0.9604 2.1097 0.4213 + 722CDL2 H5Y 2058 8.478 13.471 4.718 0.0526 0.2207 -0.5224 + 722CDL2 CD6 2059 8.412 13.659 4.786 -0.1467 0.3746 0.2332 + 722CDL2 H6X 2060 8.373 13.755 4.747 1.1696 1.4580 1.5526 + 722CDL2 H6Y 2061 8.343 13.622 4.865 -0.6378 1.3018 0.2296 + 722CDL2 CD7 2062 8.549 13.678 4.852 0.1500 -0.4187 -0.1414 + 722CDL2 H7X 2063 8.549 13.782 4.891 0.8141 0.0420 -1.3580 + 722CDL2 H7Y 2064 8.631 13.677 4.777 1.5424 0.3755 1.3507 + 722CDL2 CD8 2065 8.564 13.579 4.967 -0.3893 -0.4366 -0.0911 + 722CDL2 H8X 2066 8.467 13.551 5.012 -1.2302 -1.0792 -2.3253 + 722CDL2 H8Y 2067 8.604 13.631 5.057 -2.3946 0.2289 0.4202 + 722CDL2 CD9 2068 8.634 13.451 4.931 -0.0159 -0.2873 0.0408 + 722CDL2 H9X 2069 8.574 13.380 4.871 0.4943 -1.3150 0.7363 + 722CDL2 CD10 2070 8.759 13.423 4.972 -0.1106 -0.2311 0.3324 + 722CDL2 H10X 2071 8.801 13.325 4.947 -0.1690 -0.0751 -0.4088 + 722CDL2 CD11 2072 8.857 13.501 5.055 -0.1190 -0.0035 0.1308 + 722CDL2 H11X 2073 8.819 13.605 5.061 0.2106 0.1144 0.3022 + 722CDL2 H11Y 2074 8.956 13.507 5.006 0.0002 -0.5287 0.3125 + 722CDL2 CD12 2075 8.872 13.440 5.195 -0.0374 0.1035 0.1684 + 722CDL2 H12X 2076 8.774 13.435 5.246 -0.8994 -0.3650 -1.5269 + 722CDL2 H12Y 2077 8.913 13.337 5.192 -1.6861 -0.5371 -0.2219 + 722CDL2 CD13 2078 8.971 13.524 5.276 0.0558 -0.4921 0.6729 + 722CDL2 H13X 2079 9.072 13.523 5.230 -0.5819 -1.6232 -0.7074 + 722CDL2 H13Y 2080 8.938 13.630 5.264 -1.0294 -0.9081 -0.0441 + 722CDL2 CD14 2081 8.974 13.503 5.428 0.4152 -0.2290 0.7036 + 722CDL2 H14X 2082 8.965 13.394 5.448 2.0645 -0.4765 0.1519 + 722CDL2 H14Y 2083 9.069 13.544 5.467 -0.4713 2.4862 0.0304 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11.368 6.943 3.518 -0.1971 0.2285 -0.1723 + 723CDL2 OP33 2101 11.508 6.896 3.528 -0.5614 -0.8278 -0.0813 + 723CDL2 OP34 2102 11.277 6.871 3.426 -0.6758 0.1351 0.3815 + 723CDL2 OP31 2103 11.371 7.096 3.470 -0.2809 0.2880 0.0107 + 723CDL2 OP32 2104 11.313 6.947 3.668 0.7331 -0.0638 0.1769 + 723CDL2 C31 2105 11.276 6.836 3.750 -0.7960 -0.2894 -0.8226 + 723CDL2 H31J 2106 11.217 6.765 3.688 0.6086 -3.6848 1.7587 + 723CDL2 H31K 2107 11.361 6.773 3.784 -0.6395 1.2409 1.6514 + 723CDL2 C2 2108 11.280 7.320 3.472 -0.1768 -0.1778 -0.5855 + 723CDL2 HG22 2109 11.232 7.285 3.378 -0.2222 -0.3189 -0.5075 + 723CDL2 OG12 2110 11.396 7.393 3.435 -0.0427 -0.1653 -0.1327 + 723CDL2 HO12 2111 11.458 7.324 3.412 0.9365 0.0307 1.9190 + 723CDL2 C1 2112 11.180 7.420 3.532 0.0640 -0.1012 -0.3004 + 723CDL2 HG11 2113 11.213 7.439 3.636 0.8970 -0.3616 -0.5219 + 723CDL2 HG12 2114 11.195 7.518 3.482 -0.3804 0.2720 0.2867 + 723CDL2 P1 2115 10.938 7.439 3.621 -0.3306 0.1242 0.2139 + 723CDL2 OP13 2116 10.904 7.580 3.592 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1.3749 0.4705 + 760CDL2 CD1811517 17.761 4.043 5.145 0.0526 0.1951 0.3366 + 760CDL2 H18X11518 17.771 3.944 5.096 0.7136 0.2445 0.3757 + 760CDL2 H18Y11519 17.765 4.031 5.256 -1.5811 0.4668 0.4259 + 760CDL2 H18Z11520 17.850 4.097 5.106 0.8542 -0.9248 0.5991 + 16.18101 16.18101 11.11383 diff --git a/test/data/membrane/membrane.map b/test/data/membrane/membrane.map new file mode 100644 index 0000000..1a3196d --- /dev/null +++ b/test/data/membrane/membrane.map @@ -0,0 +1,8 @@ +; these are not accurate mappings +[ POPE ] +PO4 Qa P O13 O14 O11 O12 + +[ POPG ] +GL0 P4 C13 H13A H13B OC3 HO3 C12 H12A OC2 HO2 + + diff --git a/test/test_mapping.py b/test/test_mapping.py index c7ad95d..0cf59b1 100644 --- a/test/test_mapping.py +++ b/test/test_mapping.py @@ -116,6 +116,13 @@ def test_mapping_weights_first(self): cg = mapping.apply(frame) np.testing.assert_allclose(np.array([1., 1., 1.]), cg[0][0].coords) + def test_mapping_itp_multi(self): + mapping = Mapping("test/data/membrane/membrane.map", DummyOptions, itp="test/data/membrane/membrane.top") + self.assertAlmostEqual( -1.2, mapping["POPE"][0].charge, delta=0.0001) + self.assertAlmostEqual(0, mapping["POPG"][0].charge, delta=0.0001) + + self.assertAlmostEqual([94.9716], mapping["POPE"][0].mass, delta=0.0001) + From 4c153677aaae52749378eea94368fd8f2a157f6e Mon Sep 17 00:00:00 2001 From: jonathan Date: Wed, 29 May 2019 08:45:22 +0100 Subject: [PATCH 064/251] updated requirements to prevent incompatibility issues --- requirements.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/requirements.txt b/requirements.txt index e4494d3..f6b5104 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,3 +1,3 @@ -numpy -cython +numpy>=1.15 +cython>=0.28 simpletraj From 2e858df59a20d1af8b315ba36c9409a98cdd755a Mon Sep 17 00:00:00 2001 From: James Graham Date: Wed, 29 May 2019 10:33:06 +0100 Subject: [PATCH 065/251] Add Python 3.7 test run to CI --- .travis.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.travis.yml b/.travis.yml index 78179c6..f77671f 100644 --- a/.travis.yml +++ b/.travis.yml @@ -1,8 +1,10 @@ +dist: xenial language: python python: - "3.4" - "3.5" - "3.6" + - "3.7" cache: directories: - $HOME/.cache/pip From 6adea14e5a548fcaac949e4cc5b301274996a637 Mon Sep 17 00:00:00 2001 From: James Graham Date: Wed, 29 May 2019 11:04:31 +0100 Subject: [PATCH 066/251] Bump required Numpy to 1.16 Required for compatibility with MDTraj built using Numpy 1.16+ --- requirements.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/requirements.txt b/requirements.txt index f6b5104..380fb9c 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,3 +1,3 @@ -numpy>=1.15 +numpy>=1.16 cython>=0.28 simpletraj From 28cca84ab67d7d6a545dd01fb75355c64101d458 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 29 Aug 2020 22:35:41 +0100 Subject: [PATCH 067/251] style: Clean .gitignore file --- .gitignore | 31 +++++++++++++++++++++---------- 1 file changed, 21 insertions(+), 10 deletions(-) diff --git a/.gitignore b/.gitignore index a721a33..a09cd6a 100644 --- a/.gitignore +++ b/.gitignore @@ -1,14 +1,25 @@ + +# Data +/*.gro* +/*.itp* +/*.xtc* +/fftest.ff/ + +# Dependencies and runtime +/env/ +/minenv/ +/venv/ *.pyc -.idea/ -.cache/ -/*.gro -/*.itp -/fftest.ff -/env -/minenv + +# Development and Testing .coverage -/cover -/tmp -/doc/build +.idea/ +.vscode/ +/cover/ +/tmp/ +/doc/build/ /nose2-junit.xml + +# Misc +.cache/ *.offsets From 613b7efac8da945c245caa2cf9a3228d68324bc9 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 29 Aug 2020 23:05:10 +0100 Subject: [PATCH 068/251] ci: Add initial GitHub Actions config --- .github/workflows/python-package.yml | 40 ++++++++++++++++++++++++++++ 1 file changed, 40 insertions(+) create mode 100644 .github/workflows/python-package.yml diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml new file mode 100644 index 0000000..62da69e --- /dev/null +++ b/.github/workflows/python-package.yml @@ -0,0 +1,40 @@ +# This workflow will install Python dependencies, run tests and lint with a variety of Python versions +# For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions + +name: Python package + +on: + push: + branches: [ master, dev, modernisation ] + pull_request: + branches: [ master, dev ] + +jobs: + build: + + runs-on: ubuntu-latest + strategy: + matrix: + python-version: [3.5, 3.6, 3.7, 3.8] + + steps: + - uses: actions/checkout@v2 + - name: Set up Python ${{ matrix.python-version }} + uses: actions/setup-python@v2 + with: + python-version: ${{ matrix.python-version }} + - name: Install dependencies + run: | + python -m pip install --upgrade pip + pip install flake8 pytest + pip install -r requirements.txt + pip install -r .requirements-test.txt + - name: Lint with flake8 + run: | + # stop the build if there are Python syntax errors or undefined names + flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics + # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide + flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics + - name: Test with pytest + run: | + pytest From d1f69810475e2e3af4beb2652688c05d11b73a86 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 30 Aug 2020 09:05:17 +0100 Subject: [PATCH 069/251] fix: Replace time.clock with time.process_time time.clock was removed in 3.8 --- pycgtool/interface.py | 13 +++++++++---- 1 file changed, 9 insertions(+), 4 deletions(-) diff --git a/pycgtool/interface.py b/pycgtool/interface.py index 8ca93b8..b15aaf0 100644 --- a/pycgtool/interface.py +++ b/pycgtool/interface.py @@ -227,7 +227,7 @@ def __init__(self, maxits, length=20, dowhile=None, quiet=False): self._dowhile = dowhile self._quiet = quiet self._its = -1 - self._start_time = time.clock() + self._start_time = time.process_time() def __len__(self): """ @@ -298,13 +298,18 @@ def _bar(self): def _stop(self): if not self._quiet: - time_taken = int(time.clock() - self._start_time) - print(self._bar + " took {0}s".format(time_taken)) + time_elapsed = int(time.process_time() - self._start_time) + print(self._bar + " took {0}s".format(time_elapsed)) + raise StopIteration def _display(self): try: - time_remain = int((time.clock() - self._start_time) * ((self._maxits - self._its) / self._its)) + time_elapsed = (time.process_time() - self._start_time) + proportion_remaining = (self._maxits - self._its) / self._its + time_remain = int(time_elapsed * proportion_remaining) + except ZeroDivisionError: time_remain = "-" + print(self._bar + " {0}s left".format(time_remain), end="\r") From d50adb2820b8519eaa3d77af95f4f45deb399e35 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 30 Aug 2020 15:52:24 +0100 Subject: [PATCH 070/251] fix: Drop support for Python 3.5 --- .github/workflows/python-package.yml | 2 +- README.md | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index 62da69e..f5d9e65 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -15,7 +15,7 @@ jobs: runs-on: ubuntu-latest strategy: matrix: - python-version: [3.5, 3.6, 3.7, 3.8] + python-version: [3.6, 3.7, 3.8] steps: - uses: actions/checkout@v2 diff --git a/README.md b/README.md index ff69d2f..e3b6bf3 100644 --- a/README.md +++ b/README.md @@ -41,7 +41,7 @@ It is important to perform validation of any new parameter set; a brief example ## Requirements PyCGTOOL requires: -* Python3 +* Python 3.6 or greater * [NumPy](http://www.numpy.org/) * [simpletraj](https://github.com/arose/simpletraj) From d904e33dbde386d9b4b4c3b2d683709d50321991 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 30 Aug 2020 16:02:35 +0100 Subject: [PATCH 071/251] style: Rename license file --- LICENSE.md => LICENSE | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename LICENSE.md => LICENSE (100%) diff --git a/LICENSE.md b/LICENSE similarity index 100% rename from LICENSE.md rename to LICENSE From db9314c1163e3e7aba11341c2ef58a0a942ab872 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 30 Aug 2020 16:06:23 +0100 Subject: [PATCH 072/251] build: Use Poetry to build wheel --- .gitignore | 1 + pycgtool.py => pycgtool/__main__.py | 0 pyproject.toml | 15 +++++++++++++++ 3 files changed, 16 insertions(+) rename pycgtool.py => pycgtool/__main__.py (100%) create mode 100644 pyproject.toml diff --git a/.gitignore b/.gitignore index a09cd6a..26c9ab2 100644 --- a/.gitignore +++ b/.gitignore @@ -16,6 +16,7 @@ .idea/ .vscode/ /cover/ +/dist/ /tmp/ /doc/build/ /nose2-junit.xml diff --git a/pycgtool.py b/pycgtool/__main__.py similarity index 100% rename from pycgtool.py rename to pycgtool/__main__.py diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 0000000..5c7b5ac --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,15 @@ +[tool.poetry] +name = "PyCGTOOL" +version = "2.0.0a0" +description = "Generate coarse-grained MD models from atomistic trajectories" +authors = ["James Graham "] +license = "GPL-3.0-only" + +[tool.poetry.dependencies] +python = "^3.6" + +[tool.poetry.dev-dependencies] + +[build-system] +requires = ["poetry>=0.12"] +build-backend = "poetry.masonry.api" From 4c26d2a008137cc2ce102b2a8434b98634314ec7 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 30 Aug 2020 18:24:08 +0100 Subject: [PATCH 073/251] build: Setup Poetry entrypoint script --- pycgtool/__main__.py | 193 +++++++++++++++++++++++++++++++++++------- pycgtool/pycgtool.py | 103 ---------------------- pyproject.toml | 23 ++++- test/test_pycgtool.py | 51 +++++++---- 4 files changed, 216 insertions(+), 154 deletions(-) delete mode 100755 pycgtool/pycgtool.py diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index 3a95b86..225edc8 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -1,51 +1,173 @@ #!/usr/bin/env python3 import argparse +import logging import sys -try: - from pycgtool.pycgtool import main, map_only - from pycgtool.interface import Options - from pycgtool.functionalforms import FunctionalForms -except SyntaxError: - raise RuntimeError("PyCGTOOL requires Python 3.2 or greater") +from .frame import Frame +from .mapping import Mapping +from .bondset import BondSet +from .forcefield import ForceField +from .functionalforms import FunctionalForms +from .interface import Options, Progress -if __name__ == "__main__": - parser = argparse.ArgumentParser(description="Perform coarse-grain mapping of atomistic trajectory") +logger = logging.getLogger(__name__) + + +def full_run(args, config): + """ + Main function of the program PyCGTOOL. + + Performs the complete AA->CG mapping and outputs a files dependent on given input. + + :param args: Arguments from argparse + :param config: Configuration dictionary + """ + frame = Frame(gro=args.gro, + xtc=args.xtc, + itp=args.itp, + frame_start=args.begin) + + if args.bnd: + logger.info("Bond measurements will be made") + bonds = BondSet(args.bnd, config) + + else: + logger.info("Bond measurements will not be made") + + if args.map: + logger.info("Mapping will be performed") + mapping = Mapping(args.map, config, itp=args.itp) + cgframe = mapping.apply(frame) + cgframe.output(config.output_name + ".gro", format=config.output) + + else: + logger.info("Mapping will not be performed") + cgframe = frame + + # Only measure bonds from GRO frame if no XTC is provided + # Allows the user to get a topology from a single snapshot + if args.bnd and args.xtc is None: + bonds.apply(cgframe) + + # Main loop - perform mapping and measurement on every frame in XTC + def main_loop(): + nonlocal cgframe + if not frame.next_frame(): + return False + + if args.map: + cgframe = mapping.apply(frame, cgframe=cgframe) + + if config.output_xtc: + cgframe.write_xtc(config.output_name + ".xtc") + + else: + cgframe = frame + + if args.bnd: + bonds.apply(cgframe) + + return True + + numframes = frame.numframes - args.begin if args.end == -1 else args.end - args.begin + logger.info("Beginning analysis of {0} frames".format(numframes)) + Progress(numframes, dowhile=main_loop, quiet=args.quiet).run() + + if args.bnd: + if args.map: + logger.info("Beginning Boltzmann inversion") + bonds.boltzmann_invert(progress=(not args.quiet)) + + if config.output_forcefield: + logger.info("Creating GROMACS forcefield directory") + ForceField(config.output_name).write(config.output_name, + mapping, bonds) + logger.info("GROMACS forcefield directory created") + + else: + bonds.write_itp(config.output_name + ".itp", mapping=mapping) + + if config.dump_measurements: + logger.info("Dumping bond measurements to file") + bonds.dump_values(config.dump_n_values) + + +def map_only(args, config): + """ + Perform AA->CG mapping and output coordinate file. + + :param args: Program arguments + :param config: Object containing run options + """ + frame = Frame(gro=args.gro, xtc=args.xtc) + mapping = Mapping(args.map, config) + cgframe = mapping.apply(frame) + cgframe.output(config.output_name + ".gro", format=config.output) + + if args.xtc and (config.output_xtc or args.outputxtc): + # Main loop - perform mapping and measurement on every frame in XTC + def main_loop(): + nonlocal cgframe + if not frame.next_frame(): + return False + + cgframe = mapping.apply(frame, cgframe=cgframe) + cgframe.write_xtc(config.output_name + ".xtc") + return True + + numframes = frame.numframes - args.begin if args.end == -1 else args.end - args.begin + logger.info("Beginning analysis of {0} frames".format(numframes)) + its = Progress(numframes, dowhile=main_loop, quiet=args.quiet).run() + + +def main(): + parser = argparse.ArgumentParser( + description="Perform coarse-grain mapping of atomistic trajectory") input_files = parser.add_argument_group("Input files") + + # yapf: disable input_files.add_argument('-g', '--gro', type=str, required=True, help="GROMACS GRO file") input_files.add_argument('-m', '--map', type=str, help="Mapping file") input_files.add_argument('-x', '--xtc', type=str, help="GROMACS XTC file") input_files.add_argument('-b', '--bnd', type=str, help="Bonds file") input_files.add_argument('-i', '--itp', type=str, help="GROMACS ITP file") + # yapf: enable - parser.add_argument('--advanced', default=False, action='store_true', help="Show advanced options menu") - parser.add_argument('--outputxtc', default=False, action='store_true', help="Output a pseudo-CG trajectory") - parser.add_argument('--quiet', default=False, action='store_true', help="Hide progress bars") - input_files.add_argument('--begin', type=int, default=0, help="Frame number to begin") - input_files.add_argument('--end', type=int, default=-1, help="Frame number to end") + parser.add_argument('--advanced', + default=False, + action='store_true', + help="Show advanced options menu") + parser.add_argument('--outputxtc', + default=False, + action='store_true', + help="Output a pseudo-CG trajectory") + parser.add_argument('--quiet', + default=False, + action='store_true', + help="Hide progress bars") + input_files.add_argument('--begin', + type=int, + default=0, + help="Frame number to begin") + input_files.add_argument('--end', + type=int, + default=-1, + help="Frame number to end") func_forms = FunctionalForms() args = parser.parse_args() - config = Options([ - ("output_name", "out"), - ("output", "gro"), - ("output_xtc", args.outputxtc), - ("map_only", not bool(args.bnd)), - ("map_center", "geom"), - ("constr_threshold", 100000), - ("dump_measurements", bool(args.bnd) and not bool(args.map)), - ("dump_n_values", 10000), - ("output_forcefield", False), - ("temperature", 310), - ("default_fc", False), - ("generate_angles", True), - ("generate_dihedrals", False), - ("length_form", "harmonic"), - ("angle_form", "cosharmonic"), - ("dihedral_form", "harmonic") - ], args) + config = Options( + [("output_name", "out"), ("output", "gro"), + ("output_xtc", args.outputxtc), ("map_only", not bool(args.bnd)), + ("map_center", "geom"), ("constr_threshold", 100000), + ("dump_measurements", bool(args.bnd) and not bool(args.map)), + ("dump_n_values", 10000), ("output_forcefield", False), + ("temperature", 310), ("default_fc", False), + ("generate_angles", True), ("generate_dihedrals", False), + ("length_form", "harmonic"), ("angle_form", "cosharmonic"), + ("dihedral_form", "harmonic")], args) if not args.map and not args.bnd: parser.error("One or both of -m and -b is required.") @@ -53,13 +175,20 @@ if args.advanced: try: config.interactive() + except KeyboardInterrupt: sys.exit(0) + else: print("Using GRO: {0}".format(args.gro)) print("Using XTC: {0}".format(args.xtc)) if config.map_only: map_only(args, config) + else: - main(args, config) + full_run(args, config) + + +if __name__ == "__main__": + main() diff --git a/pycgtool/pycgtool.py b/pycgtool/pycgtool.py deleted file mode 100755 index dc086aa..0000000 --- a/pycgtool/pycgtool.py +++ /dev/null @@ -1,103 +0,0 @@ -import logging - -from .frame import Frame -from .mapping import Mapping -from .bondset import BondSet -from .forcefield import ForceField -from .interface import Progress - -logger = logging.getLogger(__name__) - - -def main(args, config): - """ - Main function of the program PyCGTOOL. - - Performs the complete AA->CG mapping and outputs a files dependent on given input. - - :param args: Arguments from argparse - :param config: Configuration dictionary - """ - frame = Frame(gro=args.gro, xtc=args.xtc, itp=args.itp, frame_start=args.begin) - - if args.bnd: - logger.info("Bond measurements will be made") - bonds = BondSet(args.bnd, config) - else: - logger.info("Bond measurements will not be made") - - if args.map: - logger.info("Mapping will be performed") - mapping = Mapping(args.map, config, itp=args.itp) - cgframe = mapping.apply(frame) - cgframe.output(config.output_name + ".gro", format=config.output) - else: - logger.info("Mapping will not be performed") - cgframe = frame - - # Only measure bonds from GRO frame if no XTC is provided - # Allows the user to get a topology from a single snapshot - if args.bnd and args.xtc is None: - bonds.apply(cgframe) - - # Main loop - perform mapping and measurement on every frame in XTC - def main_loop(): - nonlocal cgframe - if not frame.next_frame(): - return False - if args.map: - cgframe = mapping.apply(frame, cgframe=cgframe) - if config.output_xtc: - cgframe.write_xtc(config.output_name + ".xtc") - else: - cgframe = frame - if args.bnd: - bonds.apply(cgframe) - return True - - numframes = frame.numframes - args.begin if args.end == -1 else args.end - args.begin - logger.info("Beginning analysis of {0} frames".format(numframes)) - Progress(numframes, dowhile=main_loop, quiet=args.quiet).run() - - if args.bnd: - if args.map: - logger.info("Beginning Boltzmann inversion") - bonds.boltzmann_invert(progress=(not args.quiet)) - if config.output_forcefield: - logger.info("Creating GROMACS forcefield directory") - ForceField(config.output_name).write(config.output_name, mapping, bonds) - logger.info("GROMACS forcefield directory created") - else: - bonds.write_itp(config.output_name + ".itp", mapping=mapping) - - if config.dump_measurements: - logger.info("Dumping bond measurements to file") - bonds.dump_values(config.dump_n_values) - - -def map_only(args, config): - """ - Perform AA->CG mapping and output coordinate file. - - :param args: Program arguments - :param config: Object containing run options - """ - frame = Frame(gro=args.gro, xtc=args.xtc) - mapping = Mapping(args.map, config) - cgframe = mapping.apply(frame) - cgframe.output(config.output_name + ".gro", format=config.output) - - if args.xtc and (config.output_xtc or args.outputxtc): - # Main loop - perform mapping and measurement on every frame in XTC - def main_loop(): - nonlocal cgframe - if not frame.next_frame(): - return False - cgframe = mapping.apply(frame, cgframe=cgframe) - cgframe.write_xtc(config.output_name + ".xtc") - return True - - numframes = frame.numframes - args.begin if args.end == -1 else args.end - args.begin - logger.info("Beginning analysis of {0} frames".format(numframes)) - its = Progress(numframes, dowhile=main_loop, quiet=args.quiet).run() - diff --git a/pyproject.toml b/pyproject.toml index 5c7b5ac..7e86c61 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,14 +1,35 @@ [tool.poetry] -name = "PyCGTOOL" +name = "pycgtool" version = "2.0.0a0" description = "Generate coarse-grained MD models from atomistic trajectories" authors = ["James Graham "] license = "GPL-3.0-only" +[tool.poetry.urls] +homepage = "https://github.com/jag1g13/pycgtool" +repository = "https://github.com/jag1g13/pycgtool" +documentation = "https://pycgtool.readthedocs.io/en/master/" + +[tool.poetry.scripts] +pycgtool = "pycgtool.__main__:main" + [tool.poetry.dependencies] python = "^3.6" +numpy = "^1.19.1" +cython = "^0.29.21" +simpletraj = "^0.5" + +# Optional extras to enable additional functionality +mdtraj = { version = "^1.9.4", optional = true } [tool.poetry.dev-dependencies] +pytest = "^6.0.1" +pylint = "^2.6.0" +yapf = "^0.30.0" + +[tool.poetry.extras] +mdtraj = ["mdtraj"] +test = ["mdtraj", "pytest"] [build-system] requires = ["poetry>=0.12"] diff --git a/test/test_pycgtool.py b/test/test_pycgtool.py index ab03b97..fd5d8af 100644 --- a/test/test_pycgtool.py +++ b/test/test_pycgtool.py @@ -10,20 +10,21 @@ try: import mdtraj mdtraj_present = True + except ImportError: mdtraj_present = False from pycgtool.interface import Options from pycgtool.util import cmp_whitespace_float -from pycgtool.pycgtool import main, map_only +from pycgtool.__main__ import map_only class Args: def __init__(self, name, map=True, bnd=True): - self.gro = os.path.join("test/data", name+".gro") - self.xtc = os.path.join("test/data", name+".xtc") - self.map = os.path.join("test/data", name+".map") if map else None - self.bnd = os.path.join("test/data", name+".bnd") if bnd else None + self.gro = os.path.join("test/data", name + ".gro") + self.xtc = os.path.join("test/data", name + ".xtc") + self.map = os.path.join("test/data", name + ".map") if map else None + self.bnd = os.path.join("test/data", name + ".bnd") if bnd else None self.begin = 0 self.end = -1 self.quiet = True @@ -42,11 +43,13 @@ class PycgtoolTest(unittest.TestCase): ("temperature", 310), ("default_fc", False), ("generate_angles", True), - ("generate_dihedrals", False)]) + ("generate_dihedrals", False)]) # yapf: disable def test_run_help(self): - path = os.path.dirname(os.path.dirname(__file__)) - self.assertEqual(0, subprocess.check_call([os.path.join(path, "pycgtool.py"), "-h"], stdout=subprocess.PIPE)) + self.assertEqual( + 0, + subprocess.check_call(["python", "-m", "pycgtool", "-h"], + stdout=subprocess.PIPE)) @unittest.skipIf(not mdtraj_present, "MDTRAJ or Scipy not present") def test_map_only(self): @@ -61,19 +64,31 @@ def test_map_only(self): for i in range(xtc_ref.numframes): xtc.get_frame(i) xtc_ref.get_frame(i) - np.testing.assert_array_almost_equal(xtc_ref.box, xtc.box, decimal=3) + np.testing.assert_array_almost_equal(xtc_ref.box, + xtc.box, + decimal=3) np.testing.assert_array_almost_equal(xtc_ref.x, xtc.x, decimal=3) def test_full(self): - path = os.path.dirname(os.path.dirname(__file__)) - self.assertEqual(0, subprocess.check_call([os.path.join(path, "pycgtool.py"), - "-g", "test/data/sugar.gro", - "-x", "test/data/sugar.xtc", - "-m", "test/data/sugar_only.map", - "-b", "test/data/sugar.bnd", - ], stdout=subprocess.PIPE, stderr=subprocess.PIPE)) - self.assertTrue(cmp_whitespace_float("out.itp", "test/data/sugar_out.itp", float_rel_error=0.001)) - self.assertTrue(cmp_whitespace_float("out.gro", "test/data/sugar_out.gro", float_rel_error=0.001)) + self.assertEqual( + 0, + subprocess.check_call([ + "python", "-m", "pycgtool", + "-g", "test/data/sugar.gro", + "-x", "test/data/sugar.xtc", + "-m", "test/data/sugar_only.map", + "-b", "test/data/sugar.bnd", + ])) # yapf: disable + + self.assertTrue( + cmp_whitespace_float("out.itp", + "test/data/sugar_out.itp", + float_rel_error=0.001)) + self.assertTrue( + cmp_whitespace_float("out.gro", + "test/data/sugar_out.gro", + float_rel_error=0.001)) + # TODO more tests From 637583fb0354ecc94b3a8bbefab1333d196c17e8 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 30 Aug 2020 22:08:27 +0100 Subject: [PATCH 074/251] build: Handle deps and linting with Poetry --- .github/workflows/python-package.yml | 11 +- .requirements-test.txt | 3 - poetry.lock | 803 +++++++++++++++++++++++++++ pyproject.toml | 5 +- requirements.txt | 3 - 5 files changed, 811 insertions(+), 14 deletions(-) delete mode 100644 .requirements-test.txt create mode 100644 poetry.lock delete mode 100644 requirements.txt diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index f5d9e65..8de8f4e 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -26,15 +26,14 @@ jobs: - name: Install dependencies run: | python -m pip install --upgrade pip - pip install flake8 pytest - pip install -r requirements.txt - pip install -r .requirements-test.txt - - name: Lint with flake8 + pip install poetry + poetry install --extras test + - name: Lint with flake8 and prospector run: | # stop the build if there are Python syntax errors or undefined names flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics - # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide - flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics + # check for other issues but don't stop the build + prospector --strictness veryhigh --zero-exit - name: Test with pytest run: | pytest diff --git a/.requirements-test.txt b/.requirements-test.txt deleted file mode 100644 index a878829..0000000 --- a/.requirements-test.txt +++ /dev/null @@ -1,3 +0,0 @@ -scipy -mdtraj -pytest diff --git a/poetry.lock b/poetry.lock new file mode 100644 index 0000000..0a5dc16 --- /dev/null +++ b/poetry.lock @@ -0,0 +1,803 @@ +[[package]] +category = "main" +description = "Read/rewrite/write Python ASTs" +name = "astor" +optional = true +python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,>=2.7" +version = "0.8.1" + +[[package]] +category = "dev" +description = "An abstract syntax tree for Python with inference support." +name = "astroid" +optional = false +python-versions = ">=3.5" +version = "2.4.1" + +[package.dependencies] +lazy-object-proxy = ">=1.4.0,<1.5.0" +six = ">=1.12,<2.0" +wrapt = ">=1.11,<2.0" + +[package.dependencies.typed-ast] +python = "<3.8" +version = ">=1.4.0,<1.5" + +[[package]] +category = "dev" +description = "Atomic file writes." +marker = "sys_platform == \"win32\"" +name = "atomicwrites" +optional = false +python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" +version = "1.4.0" + +[[package]] +category = "dev" +description = "Classes Without Boilerplate" +name = "attrs" +optional = false +python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" +version = "20.1.0" + +[package.extras] +dev = ["coverage (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "zope.interface", "sphinx", "sphinx-rtd-theme", "pre-commit"] +docs = ["sphinx", "sphinx-rtd-theme", "zope.interface"] +tests = ["coverage (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "zope.interface"] + +[[package]] +category = "dev" +description = "Cross-platform colored terminal text." 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.github/workflows/python-package.yml | 4 ++-- pyproject.toml | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index 8de8f4e..a40ecd9 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -26,8 +26,8 @@ jobs: - name: Install dependencies run: | python -m pip install --upgrade pip - pip install poetry - poetry install --extras test + pip install poetry flake8 prospector pytest + poetry install --no-root --extras all - name: Lint with flake8 and prospector run: | # stop the build if there are Python syntax errors or undefined names diff --git a/pyproject.toml b/pyproject.toml index 597873f..9a6f1bf 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -30,7 +30,7 @@ flake8 = "^3.8.3" [tool.poetry.extras] mdtraj = ["mdtraj"] -test = ["mdtraj", "pytest", "prospector", "flake8"] +all = ["mdtraj"] [build-system] requires = ["poetry>=0.12"] From f0b52102ab991a928c5537d73b7468d79f95a43e Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 30 Aug 2020 22:24:49 +0100 Subject: [PATCH 076/251] ci: Enable CI on PRs into modernisation branch --- .github/workflows/python-package.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index a40ecd9..7654f6a 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -7,7 +7,7 @@ on: push: branches: [ master, dev, modernisation ] pull_request: - branches: [ master, dev ] + branches: [ master, dev, modernisation ] jobs: build: From f08dd839fde66c739e52920a1ca92d5b7ec2b135 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 30 Aug 2020 22:31:53 +0100 Subject: [PATCH 077/251] fix: Update Poetry lock file --- poetry.lock | 19 +++++++++++++++++-- pyproject.toml | 1 + 2 files changed, 18 insertions(+), 2 deletions(-) diff --git a/poetry.lock b/poetry.lock index 0a5dc16..bebf80c 100644 --- a/poetry.lock +++ b/poetry.lock @@ -478,6 +478,17 @@ optional = false python-versions = "*" version = "1.4.1" +[[package]] +category = "main" +description = "A built-package format for Python" +name = "wheel" +optional = false +python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,>=2.7" +version = "0.35.1" + +[package.extras] +test = ["pytest (>=3.0.0)", "pytest-cov"] + [[package]] category = "dev" description = "Module for decorators, wrappers and monkey patching." @@ -508,11 +519,11 @@ docs = ["sphinx", "jaraco.packaging (>=3.2)", "rst.linker (>=1.9)"] testing = ["jaraco.itertools", "func-timeout"] [extras] +all = ["mdtraj"] mdtraj = ["mdtraj"] -test = ["mdtraj"] [metadata] -content-hash = "98d3b6b001eb1db816d42650606dc7ac52e3816a84f27ff7b0cafb24a503a669" +content-hash = "bbd67591357f43a17bc1915c4f9ffb890fb422ebd099f134e107633bada391b9" lock-version = "1.0" python-versions = "^3.6" @@ -790,6 +801,10 @@ typed-ast = [ {file = 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2001 From: James Graham Date: Sun, 30 Aug 2020 22:51:48 +0100 Subject: [PATCH 078/251] fix: Call CI tools from inside Poetry env --- .github/workflows/python-package.yml | 10 +++++----- poetry.lock | 3 ++- pyproject.toml | 1 + 3 files changed, 8 insertions(+), 6 deletions(-) diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index 7654f6a..3e5ac2e 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -26,14 +26,14 @@ jobs: - name: Install dependencies run: | python -m pip install --upgrade pip - pip install poetry flake8 prospector pytest - poetry install --no-root --extras all + pip install poetry + poetry install --no-root --extras all --extras test - name: Lint with flake8 and prospector run: | # stop the build if there are Python syntax errors or undefined names - flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics + poetry run flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics # check for other issues but don't stop the build - prospector --strictness veryhigh --zero-exit + poetry run prospector --strictness veryhigh --zero-exit - name: Test with pytest run: | - pytest + poetry run pytest diff --git a/poetry.lock b/poetry.lock index bebf80c..4becd50 100644 --- a/poetry.lock +++ b/poetry.lock @@ -521,9 +521,10 @@ testing = ["jaraco.itertools", "func-timeout"] [extras] all = ["mdtraj"] mdtraj = ["mdtraj"] +test = [] [metadata] -content-hash = "bbd67591357f43a17bc1915c4f9ffb890fb422ebd099f134e107633bada391b9" +content-hash = "0fc91d6f545db953735d734ff92273b637d0e0b2fe09f47203d7ff0a2ff27275" lock-version = "1.0" python-versions = "^3.6" diff --git a/pyproject.toml b/pyproject.toml index 648e733..0ef7a05 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -32,6 +32,7 @@ flake8 = "^3.8.3" [tool.poetry.extras] mdtraj = ["mdtraj"] all = ["mdtraj"] +test = ["pytest", "prospector", "flake8"] [build-system] requires = ["poetry>=0.12"] From b79a91ef8d94a861e56d111d94f7ffc46207067e Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 30 Aug 2020 23:09:29 +0100 Subject: [PATCH 079/251] ci: Stop TravisCI builds Using GitHub Actions now --- .travis.yml | 15 --------------- 1 file changed, 15 deletions(-) delete mode 100644 .travis.yml diff --git a/.travis.yml b/.travis.yml deleted file mode 100644 index 38ca124..0000000 --- a/.travis.yml +++ /dev/null @@ -1,15 +0,0 @@ -language: python -python: - - "3.3" - - "3.4" - - "3.5" - - "3.6" -cache: - directories: - - $HOME/.cache/pip -install: - - pip install --upgrade pip setuptools wheel - - pip install -r requirements.txt --only-binary=numpy - - pip install -r .requirements-test.txt --only-binary=scipy -script: - - py.test test/ From 67150f70a0b9a7a18885f076326334460d799461 Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 31 Aug 2020 00:11:57 +0100 Subject: [PATCH 080/251] refactor: Write test output files to tmp directory --- pycgtool/__main__.py | 30 ++++++++++---- pycgtool/forcefield.py | 9 +++-- pycgtool/frame.py | 2 +- test/test_pycgtool.py | 90 ++++++++++++++++++++++++++---------------- 4 files changed, 84 insertions(+), 47 deletions(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index 225edc8..b80ccf2 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -2,6 +2,7 @@ import argparse import logging +import pathlib import sys from .frame import Frame @@ -28,6 +29,11 @@ def full_run(args, config): itp=args.itp, frame_start=args.begin) + out_dir = pathlib.Path(args.out_dir) + out_gro_file = out_dir.joinpath(config.output_name + ".gro") + out_xtc_file = out_dir.joinpath(config.output_name + ".xtc") + out_itp_file = out_dir.joinpath(config.output_name + ".itp") + if args.bnd: logger.info("Bond measurements will be made") bonds = BondSet(args.bnd, config) @@ -37,9 +43,10 @@ def full_run(args, config): if args.map: logger.info("Mapping will be performed") + mapping = Mapping(args.map, config, itp=args.itp) cgframe = mapping.apply(frame) - cgframe.output(config.output_name + ".gro", format=config.output) + cgframe.output(out_gro_file, format=config.output) else: logger.info("Mapping will not be performed") @@ -60,7 +67,7 @@ def main_loop(): cgframe = mapping.apply(frame, cgframe=cgframe) if config.output_xtc: - cgframe.write_xtc(config.output_name + ".xtc") + cgframe.write_xtc(out_xtc_file) else: cgframe = frame @@ -81,12 +88,12 @@ def main_loop(): if config.output_forcefield: logger.info("Creating GROMACS forcefield directory") - ForceField(config.output_name).write(config.output_name, - mapping, bonds) + ff = ForceField(config.output_name, dir_path=out_dir) + ff.write(config.output_name, mapping, bonds) logger.info("GROMACS forcefield directory created") else: - bonds.write_itp(config.output_name + ".itp", mapping=mapping) + bonds.write_itp(out_itp_file, mapping=mapping) if config.dump_measurements: logger.info("Dumping bond measurements to file") @@ -102,8 +109,13 @@ def map_only(args, config): """ frame = Frame(gro=args.gro, xtc=args.xtc) mapping = Mapping(args.map, config) + + out_dir = pathlib.Path(args.out_dir) + out_gro_file = out_dir.joinpath(config.output_name + ".gro") + out_xtc_file = out_dir.joinpath(config.output_name + ".xtc") + cgframe = mapping.apply(frame) - cgframe.output(config.output_name + ".gro", format=config.output) + cgframe.output(out_gro_file, format=config.output) if args.xtc and (config.output_xtc or args.outputxtc): # Main loop - perform mapping and measurement on every frame in XTC @@ -113,7 +125,7 @@ def main_loop(): return False cgframe = mapping.apply(frame, cgframe=cgframe) - cgframe.write_xtc(config.output_name + ".xtc") + cgframe.write_xtc(out_xtc_file) return True numframes = frame.numframes - args.begin if args.end == -1 else args.end - args.begin @@ -138,6 +150,10 @@ def main(): default=False, action='store_true', help="Show advanced options menu") + parser.add_argument('--out-dir', + default='.', + type=str, + help="Directory where output files should be placed") parser.add_argument('--outputxtc', default=False, action='store_true', diff --git a/pycgtool/forcefield.py b/pycgtool/forcefield.py index 26d8a0f..3503c91 100644 --- a/pycgtool/forcefield.py +++ b/pycgtool/forcefield.py @@ -2,25 +2,26 @@ This module contains a single class ForceField used to output a GROMACS .ff forcefield. """ +import functools import os +import pathlib import shutil -import functools -from .util import dir_up from .parsers import ITP +from .util import dir_up class ForceField: """ Class used to output a GROMACS .ff forcefield """ - def __init__(self, name): + def __init__(self, name, dir_path=pathlib.Path('.')): """ Open a named forcefield directory. If it does not exist it is created. :param name: Forcefield name to open/create """ - self.dirname = "ff{0}.ff".format(name) + self.dirname = dir_path.joinpath("ff{0}.ff".format(name)) os.makedirs(self.dirname, exist_ok=True) with open(os.path.join(self.dirname, "forcefield.itp"), "w") as itp: diff --git a/pycgtool/frame.py b/pycgtool/frame.py index c50fb96..af97ce1 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -207,7 +207,7 @@ def write_xtc(self, filename): raise backup_file(filename) - self._xtc_buffer = mdtraj.formats.XTCTrajectoryFile(filename, mode="w") + self._xtc_buffer = mdtraj.formats.XTCTrajectoryFile(str(filename), mode="w") xyz = np.ndarray((1, self.natoms, 3), dtype=np.float32) i = 0 diff --git a/test/test_pycgtool.py b/test/test_pycgtool.py index fd5d8af..e7cefe0 100644 --- a/test/test_pycgtool.py +++ b/test/test_pycgtool.py @@ -1,10 +1,11 @@ -import unittest -import subprocess -import os import logging +import os +import pathlib +import subprocess +import tempfile +import unittest import numpy as np - from simpletraj.trajectory import XtcTrajectory try: @@ -16,7 +17,7 @@ from pycgtool.interface import Options from pycgtool.util import cmp_whitespace_float -from pycgtool.__main__ import map_only +from pycgtool.__main__ import full_run, map_only class Args: @@ -25,6 +26,7 @@ def __init__(self, name, map=True, bnd=True): self.xtc = os.path.join("test/data", name + ".xtc") self.map = os.path.join("test/data", name + ".map") if map else None self.bnd = os.path.join("test/data", name + ".bnd") if bnd else None + self.itp = None self.begin = 0 self.end = -1 self.quiet = True @@ -43,7 +45,11 @@ class PycgtoolTest(unittest.TestCase): ("temperature", 310), ("default_fc", False), ("generate_angles", True), - ("generate_dihedrals", False)]) # yapf: disable + ("generate_dihedrals", False), + ("length_form", "harmonic"), + ("angle_form", "harmonic"), + ("dihedral_form", "harmonic"), + ]) # yapf: disable def test_run_help(self): self.assertEqual( @@ -54,40 +60,54 @@ def test_run_help(self): @unittest.skipIf(not mdtraj_present, "MDTRAJ or Scipy not present") def test_map_only(self): logging.disable(logging.WARNING) - map_only(Args("sugar"), self.config) - logging.disable(logging.NOTSET) - xtc = XtcTrajectory("out.xtc") - xtc_ref = XtcTrajectory("test/data/sugar_out.xtc") - self.assertEqual(xtc_ref.numframes, xtc.numframes) + map_args = Args("sugar") + with tempfile.TemporaryDirectory() as tmpdir: + tmp_path = pathlib.Path(tmpdir) + map_args.out_dir = tmp_path + + map_only(map_args, self.config) + logging.disable(logging.NOTSET) + + out_xtc = XtcTrajectory(tmp_path.joinpath("out.xtc")) + xtc_ref = XtcTrajectory("test/data/sugar_out.xtc") + self.assertEqual(xtc_ref.numframes, out_xtc.numframes) - for i in range(xtc_ref.numframes): - xtc.get_frame(i) - xtc_ref.get_frame(i) - np.testing.assert_array_almost_equal(xtc_ref.box, - xtc.box, - decimal=3) - np.testing.assert_array_almost_equal(xtc_ref.x, xtc.x, decimal=3) + for i in range(xtc_ref.numframes): + xtc_ref.get_frame(i) + out_xtc.get_frame(i) + np.testing.assert_array_almost_equal(xtc_ref.box, + out_xtc.box, + decimal=3) + np.testing.assert_array_almost_equal(xtc_ref.x, + out_xtc.x, + decimal=3) def test_full(self): - self.assertEqual( - 0, - subprocess.check_call([ + base_dir = pathlib.Path(__file__).absolute().parent + data_dir = base_dir.joinpath('data') + + with tempfile.TemporaryDirectory() as tmpdir: + tmp_path = pathlib.Path(tmpdir) + return_code = subprocess.check_call([ "python", "-m", "pycgtool", - "-g", "test/data/sugar.gro", - "-x", "test/data/sugar.xtc", - "-m", "test/data/sugar_only.map", - "-b", "test/data/sugar.bnd", - ])) # yapf: disable - - self.assertTrue( - cmp_whitespace_float("out.itp", - "test/data/sugar_out.itp", - float_rel_error=0.001)) - self.assertTrue( - cmp_whitespace_float("out.gro", - "test/data/sugar_out.gro", - float_rel_error=0.001)) + "-g", data_dir.joinpath("sugar.gro"), + "-x", data_dir.joinpath("sugar.xtc"), + "-m", data_dir.joinpath("sugar_only.map"), + "-b", data_dir.joinpath("sugar.bnd"), + "--out-dir", tmpdir, + ]) # yapf: disable + + self.assertEqual(0, return_code) + + self.assertTrue( + cmp_whitespace_float(tmp_path.joinpath("out.itp"), + data_dir.joinpath("sugar_out.itp"), + float_rel_error=0.001)) + self.assertTrue( + cmp_whitespace_float(tmp_path.joinpath("out.gro"), + data_dir.joinpath("sugar_out.gro"), + float_rel_error=0.001)) # TODO more tests From 5de6bc1a4e2d19d7a287ff00608442f6718b532e Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 31 Aug 2020 14:40:19 +0100 Subject: [PATCH 081/251] build: Add Makefile and data to publish to PyPI --- .github/workflows/python-package.yml | 7 +-- Makefile | 19 ++++++++ poetry.lock | 68 +++++++++++++++++++++++++++- pyproject.toml | 22 +++++++-- 4 files changed, 105 insertions(+), 11 deletions(-) create mode 100644 Makefile diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index 3e5ac2e..67b1fe0 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -30,10 +30,7 @@ jobs: poetry install --no-root --extras all --extras test - name: Lint with flake8 and prospector run: | - # stop the build if there are Python syntax errors or undefined names - poetry run flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics - # check for other issues but don't stop the build - poetry run prospector --strictness veryhigh --zero-exit + make lint - name: Test with pytest run: | - poetry run pytest + make test diff --git a/Makefile b/Makefile new file mode 100644 index 0000000..7cd89b8 --- /dev/null +++ b/Makefile @@ -0,0 +1,19 @@ +.PHONY: test +test: + poetry run pytest --cov=pycgtool + +.PHONY: lint +lint: + poetry run prospector --tool pyflakes + poetry run prospector --strictness veryhigh --zero-exit + +.PHONY: build +build: + poetry build + +.PHONY: publish +publish: + rm -rf dist/ + poetry version prerelease + poetry build + poetry publish -r testpypi diff --git a/poetry.lock b/poetry.lock index 4becd50..8bd51a0 100644 --- a/poetry.lock +++ b/poetry.lock @@ -54,6 +54,17 @@ optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" version = "0.4.3" +[[package]] +category = "dev" +description = "Code coverage measurement for Python" +name = "coverage" +optional = false +python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, <4" +version = "5.2.1" + +[package.extras] +toml = ["toml"] + [[package]] category = "main" description = "The Cython compiler for writing C extensions for the Python language." @@ -390,6 +401,21 @@ version = ">=0.12" checkqa_mypy = ["mypy (0.780)"] testing = ["argcomplete", "hypothesis (>=3.56)", "mock", "nose", "requests", "xmlschema"] +[[package]] +category = "dev" +description = "Pytest plugin for measuring coverage." +name = "pytest-cov" +optional = false +python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" +version = "2.10.1" + 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"pytest-6.0.1-py3-none-any.whl", hash = "sha256:8b6007800c53fdacd5a5c192203f4e531eb2a1540ad9c752e052ec0f7143dbad"}, {file = "pytest-6.0.1.tar.gz", hash = "sha256:85228d75db9f45e06e57ef9bf4429267f81ac7c0d742cc9ed63d09886a9fe6f4"}, ] +pytest-cov = [ + {file = "pytest-cov-2.10.1.tar.gz", hash = "sha256:47bd0ce14056fdd79f93e1713f88fad7bdcc583dcd7783da86ef2f085a0bb88e"}, + {file = "pytest_cov-2.10.1-py2.py3-none-any.whl", hash = "sha256:45ec2d5182f89a81fc3eb29e3d1ed3113b9e9a873bcddb2a71faaab066110191"}, +] pyyaml = [ {file = "PyYAML-5.3.1-cp27-cp27m-win32.whl", hash = "sha256:74809a57b329d6cc0fdccee6318f44b9b8649961fa73144a98735b0aaf029f1f"}, {file = "PyYAML-5.3.1-cp27-cp27m-win_amd64.whl", hash = "sha256:240097ff019d7c70a4922b6869d8a86407758333f02203e0fc6ff79c5dcede76"}, diff --git a/pyproject.toml b/pyproject.toml index 0ef7a05..7cd32a3 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,16 +1,28 @@ [tool.poetry] name = "pycgtool" -version = "2.0.0a0" +version = "2.0.0-alpha.4" description = "Generate coarse-grained MD models from atomistic trajectories" authors = ["James Graham "] license = "GPL-3.0-only" -[tool.poetry.urls] +readme = "README.md" homepage = "https://github.com/jag1g13/pycgtool" repository = "https://github.com/jag1g13/pycgtool" documentation = "https://pycgtool.readthedocs.io/en/master/" +keywords = [ + "molecular-dynamics", +] + +classifiers = [ + "Development Status :: 2 - Pre-Alpha", + "Environment :: Console", + "Intended Audience :: Science/Research", + "Topic :: Scientific/Engineering :: Chemistry", +] + [tool.poetry.scripts] +# The actual entrypoint that users will call pycgtool = "pycgtool.__main__:main" [tool.poetry.dependencies] @@ -24,15 +36,15 @@ simpletraj = "^0.5" mdtraj = { version = "^1.9.4", optional = true } [tool.poetry.dev-dependencies] +prospector = "^1.3.0" pytest = "^6.0.1" +pytest-cov = "^2.10.1" yapf = "^0.30.0" -prospector = "^1.3.0" -flake8 = "^3.8.3" [tool.poetry.extras] mdtraj = ["mdtraj"] all = ["mdtraj"] -test = ["pytest", "prospector", "flake8"] +test = ["pytest", "pytest-cov", "prospector", "flake8"] [build-system] requires = ["poetry>=0.12"] From d2753290f96181b1b4ed00d92a70cad244abd2a3 Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 31 Aug 2020 14:48:05 +0100 Subject: [PATCH 082/251] fix: Fix linting errors raised by pyflakes --- pycgtool/__main__.py | 7 +++++-- pycgtool/interface.py | 2 +- 2 files changed, 6 insertions(+), 3 deletions(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index b80ccf2..fdffb05 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -130,7 +130,9 @@ def main_loop(): numframes = frame.numframes - args.begin if args.end == -1 else args.end - args.begin logger.info("Beginning analysis of {0} frames".format(numframes)) - its = Progress(numframes, dowhile=main_loop, quiet=args.quiet).run() + + # Run main loop with progress bar - ignore returned value + _ = Progress(numframes, dowhile=main_loop, quiet=args.quiet).run() def main(): @@ -171,7 +173,8 @@ def main(): default=-1, help="Frame number to end") - func_forms = FunctionalForms() + # Populate functional forms dictionary - ignore returned value + _ = FunctionalForms() args = parser.parse_args() config = Options( diff --git a/pycgtool/interface.py b/pycgtool/interface.py index b15aaf0..1ef0062 100644 --- a/pycgtool/interface.py +++ b/pycgtool/interface.py @@ -178,7 +178,7 @@ def _inter(self, stdscr): self._set_by_num(pos, val) except ValueError: errscr.addstr(0, 0, "Invalid value '{0}' for option".format(val)) - errscr.addstr(1, 0, "Value has been reset".format(val)) + errscr.addstr(1, 0, "Value has been reset") text_edit_wins[pos].erase() text_edit_wins[pos].addstr(0, 0, str(self[pos])) From 89c7700e71c58b580b3bb7ad9289a2311e19fdb9 Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 31 Aug 2020 16:02:59 +0100 Subject: [PATCH 083/251] style: Loosen linting and set line length 120 --- Makefile | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/Makefile b/Makefile index ad740d2..9bac734 100644 --- a/Makefile +++ b/Makefile @@ -5,7 +5,8 @@ test: .PHONY: lint lint: poetry run prospector --tool pyflakes - poetry run prospector --strictness veryhigh --zero-exit +# TODO: Make linting suggestions stricter once showing clean here + poetry run prospector --strictness medium --test-warnings --member-warnings --max-line-length 120 --zero-exit .PHONY: build build: From 894ff2376fe30bfbc62c6a1b86945f090e998534 Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 31 Aug 2020 17:45:32 +0100 Subject: [PATCH 084/251] ci: Increase strictness of pyflakes lint step Unsure if this actually does anything --- Makefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Makefile b/Makefile index 9bac734..0229e98 100644 --- a/Makefile +++ b/Makefile @@ -4,7 +4,7 @@ test: .PHONY: lint lint: - poetry run prospector --tool pyflakes + poetry run prospector --strictness veryhigh --tool pyflakes # TODO: Make linting suggestions stricter once showing clean here poetry run prospector --strictness medium --test-warnings --member-warnings --max-line-length 120 --zero-exit From 01fe13be15a42b87fce29cab0413e5cfff35b9f0 Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 1 Sep 2020 22:47:53 +0100 Subject: [PATCH 085/251] refactor: Clean up command line arguments --- pycgtool/__main__.py | 182 ++++++++++++++++++++++------------------- pycgtool/interface.py | 123 ---------------------------- test/test_interface.py | 31 +------ test/test_pycgtool.py | 48 ++++------- 4 files changed, 116 insertions(+), 268 deletions(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index 9b55cb2..8afca1f 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -3,26 +3,30 @@ import argparse import logging import pathlib +import sys from .frame import Frame from .mapping import Mapping from .bondset import BondSet from .forcefield import ForceField from .functionalforms import FunctionalForms -from .interface import Options, Progress +from .interface import Progress logger = logging.getLogger(__name__) -def full_run(args, config): +def full_run(args): """ Main function of the program PyCGTOOL. Performs the complete AA->CG mapping and outputs a files dependent on given input. - :param args: Arguments from argparse - :param config: Configuration dictionary + :param args: Program arguments from argparse """ + + # Temporary shim while config options are refactored + config = args + frame = Frame(gro=args.gro, xtc=args.xtc, itp=args.itp, @@ -77,7 +81,7 @@ def main_loop(): return True numframes = frame.numframes - args.begin if args.end == -1 else args.end - args.begin - logger.info("Beginning analysis of {0} frames".format(numframes)) + logger.info("Beginning analysis of %d frames", numframes) Progress(numframes, dowhile=main_loop, quiet=args.quiet).run() if args.bnd: @@ -87,8 +91,8 @@ def main_loop(): if config.output_forcefield: logger.info("Creating GROMACS forcefield directory") - ff = ForceField(config.output_name, dir_path=out_dir) - ff.write(config.output_name, mapping, bonds) + forcefield = ForceField(config.output_name, dir_path=out_dir) + forcefield.write(config.output_name, mapping, bonds) logger.info("GROMACS forcefield directory created") else: @@ -99,13 +103,16 @@ def main_loop(): bonds.dump_values(config.dump_n_values) -def map_only(args, config): +def map_only(args): """ Perform AA->CG mapping and output coordinate file. - :param args: Program arguments - :param config: Object containing run options + :param args: Program arguments from argparse """ + + # Temporary shim while config options are refactored + config = args + frame = Frame(gro=args.gro, xtc=args.xtc) mapping = Mapping(args.map, config) @@ -128,18 +135,25 @@ def main_loop(): return True numframes = frame.numframes - args.begin if args.end == -1 else args.end - args.begin - logger.info("Beginning analysis of {0} frames".format(numframes)) + logger.info("Beginning analysis of %d frames", numframes) # Run main loop with progress bar - ignore returned value _ = Progress(numframes, dowhile=main_loop, quiet=args.quiet).run() -def main(): +def parse_arguments(arg_list): parser = argparse.ArgumentParser( + formatter_class=argparse.ArgumentDefaultsHelpFormatter, description="Perform coarse-grain mapping of atomistic trajectory") - input_files = parser.add_argument_group("Input files") # yapf: disable + + parser.add_argument('--quiet', default=False, action='store_true', + help="Hide progress bars") + + # Input files + input_files = parser.add_argument_group("input files") + input_files.add_argument('-g', '--gro', type=str, required=True, help="GROMACS GRO file") input_files.add_argument('-m', '--map', type=str, @@ -150,99 +164,99 @@ def main(): help="Bonds file") input_files.add_argument('-i', '--itp', type=str, help="GROMACS ITP file") - input_files.add_argument('--begin', type=int, default=0, help="Frame number to begin") input_files.add_argument('--end', type=int, default=-1, help="Frame number to end") - parser.add_argument('--out-dir', default='.', type=str, - help="Directory where output files should be placed") - parser.add_argument('--outputxtc', default=False, action='store_true', - help="Output a pseudo-CG trajectory") - parser.add_argument('--quiet', default=False, action='store_true', - help="Hide progress bars") - - # Advanced options - advanced_arguments = parser.add_argument_group("Advanced options") - - advanced_arguments.add_argument("--output_name", default="out", - help="Base name of output files") - advanced_arguments.add_argument("--output", default="gro", - help="Coordinate output format") - advanced_arguments.add_argument("--map_only", default=False, action="store_true", - help="Run in mapping-only mode") - advanced_arguments.add_argument("--map_center", default="geom", - choices=["geom", "mass", "first"], - help="Mapping method") - advanced_arguments.add_argument("--virtual_map_center", default="geom", - choices=["geom", "mass"], - help="Virtual site mapping method") - advanced_arguments.add_argument("--constr_threshold", type=float, default=100000, - help="Convert stiff bonds to contraints over [value]") - advanced_arguments.add_argument("--dump_measurements", default=False, action="store_true", - help="Whether to output bond measurements") - advanced_arguments.add_argument("--dump_n_values", type=int, default=10000, - help="How many measurements to output") - advanced_arguments.add_argument("--output_forcefield", default=False, action='store_true', - help="Output GROMACS forefield directory?") - advanced_arguments.add_argument("--temperature", type=float, default=310, - help="Temperature of reference simulation") - advanced_arguments.add_argument("--default_fc", default=False, action='store_true', - help="Use default MARTINI force constants?") - advanced_arguments.add_argument("--generate_angles", default=True, action='store_false', - help="Generate angles from bonds") - advanced_arguments.add_argument("--generate_dihedrals", default=False, action="store_true", - help="Generate dihedrals from bonds") - advanced_arguments.add_argument("--length_form", default="harmonic", - help="Form of bond potential") - advanced_arguments.add_argument("--angle_form", default="cosharmonic", - help="Form of angle potential") - advanced_arguments.add_argument("--dihedral_form", default="harmonic", - help="Form of dihedral potential") + # Output files + output_files = parser.add_argument_group("output files") + + output_files.add_argument('--out-dir', default='.', type=str, + help="Directory where output files should be placed") + output_files.add_argument('--output-xtc', default=False, action='store_true', + help="Output a pseudo-CG trajectory") + output_files.add_argument("--output-name", default="out", + help="Base name of output files") + output_files.add_argument("--output", default="gro", + help="Coordinate output format") + output_files.add_argument("--output-forcefield", default=False, action='store_true', + help="Output GROMACS forefield directory?") + output_files.add_argument("--dump-measurements", default=False, action="store_true", + help="Whether to output bond measurements") + output_files.add_argument("--dump-n-values", type=int, default=10000, + help="How many measurements to output") + + # Mapping options + mapping_options = parser.add_argument_group("mapping options") + + mapping_options.add_argument("--map-only", default=False, action="store_true", + help="Run in mapping-only mode") + mapping_options.add_argument("--map-center", default="geom", + choices=["geom", "mass", "first"], + help="Mapping method") + mapping_options.add_argument("--virtual-map-center", default="geom", + choices=["geom", "mass"], + help="Virtual site mapping method") + + # Bond options + bond_options = parser.add_argument_group("bond options") + + bond_options.add_argument("--constr_threshold", type=float, default=100000, + help="Convert stiff bonds to contraints over [value]") + bond_options.add_argument("--temperature", type=float, default=310, + help="Temperature of reference simulation") + bond_options.add_argument("--default-fc", default=False, action='store_true', + help="Use default MARTINI force constants?") + bond_options.add_argument("--generate-angles", default=True, action='store_false', + help="Generate angles from bonds") + bond_options.add_argument("--generate-dihedrals", default=False, action="store_true", + help="Generate dihedrals from bonds") + bond_options.add_argument("--length-form", default="harmonic", + help="Form of bond potential") + bond_options.add_argument("--angle-form", default="cosharmonic", + help="Form of angle potential") + bond_options.add_argument("--dihedral-form", default="harmonic", + help="Form of dihedral potential") # yapf: enable - # Populate functional forms dictionary - ignore returned value - _ = FunctionalForms() + return validate_arguments(parser, arg_list) - args = parser.parse_args() + +def validate_arguments(parser, arg_list): + """Check that arguments are not contradictory and modify where necessary. + + :param parser: ArgumentParser which determines arguments + :param arg_list: List of arguments from command line + """ + args = parser.parse_args(arg_list) if not args.dump_measurements: args.dump_measurements = bool(args.bnd) and not bool(args.map) + if not args.map_only: args.map_only = not bool(args.bnd) - config = Options([ - ("output_name", args.output_name), - ("output", args.output), - ("output_xtc", args.outputxtc), - ("map_only", args.map_only), - ("map_center", args.map_center), - ("virtual_map_center", args.virtual_map_center), - ("constr_threshold", args.constr_threshold), - ("dump_measurements", args.dump_measurements), - ("dump_n_values", args.dump_n_values), - ("output_forcefield", args.output_forcefield), - ("temperature", args.temperature), - ("default_fc", args.default_fc), - ("generate_angles", args.generate_angles), - ("generate_dihedrals", args.generate_dihedrals), - ("length_form", args.length_form), - ("angle_form", args.angle_form), - ("dihedral_form", args.dihedral_form) - ], args) # yapf: disable - if not args.map and not args.bnd: parser.error("One or both of -m and -b is required.") + return args + + +def main(): + args = parse_arguments(sys.argv[1:]) + + # Populate functional forms dictionary - ignore returned value + _ = FunctionalForms() + print("Using GRO: {0}".format(args.gro)) print("Using XTC: {0}".format(args.xtc)) - if config.map_only: - map_only(args, config) + if args.map_only: + map_only(args) else: - full_run(args, config) + full_run(args) if __name__ == "__main__": diff --git a/pycgtool/interface.py b/pycgtool/interface.py index d752bca..80e3c06 100644 --- a/pycgtool/interface.py +++ b/pycgtool/interface.py @@ -5,129 +5,6 @@ import time -class Options: - """ - Class to hold program options not specified at the initial command line. - - Values can be queried by indexing as a dictionary or by attribute. Iterable. - """ - def __init__(self, default, args=None): - """ - Create Options instance from iterable of keys and default values. - - :param default: Iterable of key, default value pairs (e.g. list of tuples) - :param args: Optional program arguments from Argparse - """ - self._dict = collections.OrderedDict() - for key, val in default: - try: - val = val.lower() - except AttributeError: - pass - - self._dict[key.lower()] = (val, type(val)) - - # Allow to carry options from argparse - self.args = args - - def __getattr__(self, attr): - return self._dict[attr.lower()][0] - - def __repr__(self): - res = "[" + ", ".join((str((key, val[0])) for key, val in self._dict.items())) + "]" - return res - - def __iter__(self): - return iter(((key, val[0]) for key, val in self._dict.items())) - - def __len__(self): - return len(self._dict) - - def __getitem__(self, item): - try: - return self._dict[item] - except KeyError: - try: - opt = list(self._dict.keys())[item] - return self._dict[opt][0] - except TypeError: - raise TypeError("Must access Options using either a string or an integer") - - def set(self, opt, val): - """ - Set an argument by name. - - :param opt: Option to set - :param val: Value to set option to - """ - opt = opt.lower() - try: - val = val.lower() - except AttributeError: - pass - _type = self._dict[opt][1] - - if _type is not type(val): - if _type is bool: - self._dict[opt] = (_truthy(val), bool) - else: - self._dict[opt] = (_type(val), _type) - else: - self._dict[opt] = (val, _type) - - def _set_by_num(self, opt_num, val): - """ - Set an argument if only its position in sequence is known. - For use in Options._inter. - - :param opt_num: Sequence number of option to set - :param val: Value to set option to - """ - opt = list(self._dict.keys())[opt_num] - self.set(opt, val) - - def toggle_boolean(self, opt): - """ - Toggle a boolean argument by name. - - :param opt: Option to toggle - """ - entry = self._dict[opt] - if entry[1] is bool: - self._dict[opt] = (not entry[0], entry[1]) - else: - raise TypeError("Only boolean options can be toggled") - - def _toggle_boolean_by_num(self, opt_num): - """ - Toggle a boolean argument if only its position in sequence is known. - For use in Options._inter. - - :param opt_num: Sequence number of option to toggle - """ - opt = list(self._dict.keys())[opt_num] - self.toggle_boolean(opt) - - -def _truthy(string): - """ - Evaluate a string as True or False in the natural way. - - :param string: String to evaluate - :return: True or False - """ - truthy_strings = ("yes", "y", "on", "true", "t", "1") - falsey_strings = ("no", "n", "off", "false", "f", "0") - - string = string.lower().strip() - if string in truthy_strings: - return True - elif string in falsey_strings: - return False - else: - raise ValueError("Value '{0}' could not be converted to boolean".format(string)) - - class Progress: """ Display a progress bar during the main loop of a program. diff --git a/test/test_interface.py b/test/test_interface.py index 4483de9..d5ba331 100644 --- a/test/test_interface.py +++ b/test/test_interface.py @@ -1,6 +1,6 @@ import unittest -from pycgtool.interface import Options, Progress +from pycgtool.interface import Progress class UtilTest(unittest.TestCase): @@ -15,32 +15,3 @@ def test_progress_postwhile(self): for i in Progress(20, dowhile=lambda: sum < 20, quiet=True): sum += i self.assertEqual(21, sum) - - def test_options_init(self): - opt = Options([("a", True), ("b", 10), ("c", "hello")]) - self.assertEqual(True, opt.a) - self.assertEqual(10, opt.b) - self.assertEqual("hello", opt.c) - - def test_options_set(self): - opt = Options([("a", True), ("b", 10), ("c", "hello")]) - opt.set("a", False) - opt.set("b", 11) - self.assertEqual(False, opt.a) - self.assertEqual(11, opt.b) - self.assertEqual("hello", opt.c) - opt.set("a", "yEs") - opt.set("b", "12") - self.assertEqual(True, opt.a) - self.assertEqual(12, opt.b) - opt.set("a", "f") - self.assertEqual(False, opt.a) - with self.assertRaises(ValueError): - opt.set("a", "hello") - with self.assertRaises(ValueError): - opt.set("b", "hello") - - def test_options_toggle(self): - opt = Options([("a", True), ("b", 10), ("c", "hello")]) - opt.toggle_boolean("a") - self.assertEqual(False, opt.a) diff --git a/test/test_pycgtool.py b/test/test_pycgtool.py index 726c249..4a53aba 100644 --- a/test/test_pycgtool.py +++ b/test/test_pycgtool.py @@ -15,44 +15,30 @@ except ImportError: mdtraj_present = False -from pycgtool.interface import Options from pycgtool.util import cmp_file_whitespace_float -from pycgtool.__main__ import full_run, map_only +from pycgtool.__main__ import map_only class Args: - def __init__(self, name, map=True, bnd=True): + itp = None + begin = 0 + end = -1 + quiet = True + + map_center = "geom" + virtual_map_center = "geom" + output_xtc = True + output_name = "out" + output = "gro" + + def __init__(self, name, use_map_file=True, use_bnd_file=True): self.gro = os.path.join("test/data", name + ".gro") self.xtc = os.path.join("test/data", name + ".xtc") - self.map = os.path.join("test/data", name + ".map") if map else None - self.bnd = os.path.join("test/data", name + ".bnd") if bnd else None - self.itp = None - self.begin = 0 - self.end = -1 - self.quiet = True + self.map = os.path.join("test/data", name + ".map") if use_map_file else None + self.bnd = os.path.join("test/data", name + ".bnd") if use_bnd_file else None class PycgtoolTest(unittest.TestCase): - config = Options([ - ("output_name", "out"), - ("output", "gro"), - ("output_xtc", True), - ("map_only", False), - ("map_center", "geom"), - ("virtual_map_center", "geom"), - ("constr_threshold", 100000), - ("dump_measurements", False), - ("dump_n_values", 10000), - ("output_forcefield", False), - ("temperature", 310), - ("default_fc", False), - ("generate_angles", True), - ("generate_dihedrals", False), - ("length_form", "harmonic"), - ("angle_form", "harmonic"), - ("dihedral_form", "harmonic"), - ]) # yapf: disable - def test_run_help(self): self.assertEqual( 0, @@ -66,9 +52,9 @@ def test_map_only(self): map_args = Args("sugar") with tempfile.TemporaryDirectory() as tmpdir: tmp_path = pathlib.Path(tmpdir) - map_args.out_dir = tmp_path + map_args.out_dir = tmp_path # pylint: disable=attribute-defined-outside-init - map_only(map_args, self.config) + map_only(map_args) logging.disable(logging.NOTSET) out_xtc = XtcTrajectory(tmp_path.joinpath("out.xtc")) From 410b76e81a319e725bce74f8c07cbfd35ed3677b Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 5 Sep 2020 21:50:17 +0100 Subject: [PATCH 086/251] refactor: Begin replacing frames with MDTraj --- .gitignore | 1 + pycgtool/frame.py | 108 +++++++++++-- pycgtool/framereader.py | 326 ---------------------------------------- test/test_frame.py | 163 ++++---------------- 4 files changed, 131 insertions(+), 467 deletions(-) delete mode 100644 pycgtool/framereader.py diff --git a/.gitignore b/.gitignore index bdf80a5..95c716f 100644 --- a/.gitignore +++ b/.gitignore @@ -27,4 +27,5 @@ settings.json # Misc .cache/ +/notes/ *.offsets diff --git a/pycgtool/frame.py b/pycgtool/frame.py index 99d9672..c57efa7 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -6,7 +6,9 @@ """ import logging +import typing +import mdtraj import numpy as np from .parsers.cfg import CFG @@ -17,15 +19,18 @@ np.seterr(all="raise") -# Create FileNotFoundError if using older version of Python -try: - try: - raise FileNotFoundError - except FileNotFoundError: - pass -except NameError: - class FileNotFoundError(OSError): - pass +class UnsupportedFormatException(Exception): + def __init__(self, msg=None): + if msg is None: + msg = "Topology/Trajectory format not supported by this reader" + super(UnsupportedFormatException, self).__init__(msg) + + +class NonMatchingSystemError(ValueError): + def __init__(self, msg=None): + if msg is None: + msg = "Number of atoms does not match between topology and trajectory files" + super(NonMatchingSystemError, self).__init__(msg) class Atom: @@ -68,7 +73,7 @@ def add_missing_data(self, other): class Residue: """ - Hold data for a residue - list of atoms + hold data for a residue - list of atoms """ __slots__ = ["name", "num", "atoms", "name_to_num"] @@ -107,6 +112,88 @@ def add_atom(self, atom): self.name_to_num[atom.name] = len(self.atoms) - 1 +class Trajectory: + def __init__(self, + topology_file: typing.Optional[str] = None, + trajectory_file: typing.Optional[str] = None, + frame_start: int = 0): + self.frame_number = frame_start + + if topology_file: + try: + self._trajectory = mdtraj.load(topology_file) + self._topology = self._trajectory.topology + + if trajectory_file: + try: + new_trajectory = mdtraj.load(trajectory_file, top=self._topology) + self._trajectory = self._trajectory.join(new_trajectory) + + except ValueError as exc: + raise NonMatchingSystemError from exc + + self._load_coords(self.frame_number) + + except OSError as exc: + if 'no loader' in str(exc): + raise UnsupportedFormatException from exc + + raise + + else: + self._topology = mdtraj.Topology() + + def _load_coords(self, frame_number) -> None: + for atom in self._topology.atoms: + atom.coords = self._trajectory.xyz[frame_number, atom.index] + + def next_frame(self) -> bool: + try: + self._load_coords(self.frame_number + 1) + + except IndexError: + return False + + self.frame_number += 1 + return True + + @property + def residues(self): + return self._topology.residues + + def residue(self, *args, **kwargs) -> mdtraj.core.topology.Residue: + return self._topology.residue(*args, **kwargs) + + @property + def natoms(self) -> int: + return self._topology.n_atoms + + @property + def numframes(self) -> int: + # The MDTraj trajectory has the topology file as frame 0 + return self._trajectory.n_frames - 1 + + def add_residue(self, + name, + chain: typing.Optional[mdtraj.core.topology.Residue] = None, + **kwargs) -> mdtraj.core.topology.Residue: + if hasattr(self, '_trajectory'): + raise TypeError('Cannot edit residues if a trajectory has been loaded') + + if chain is None: + try: + chain = self._topology.chain(0) + + except IndexError: + chain = self._topology.add_chain() + + return self._topology.add_residue(name, chain, **kwargs) + + @property + def box(self): + return self._trajectory.unitcell_lengths[self.frame_number] + + class Frame: """ Hold Atom data separated into Residues @@ -143,6 +230,7 @@ def __init__(self, gro=None, xtc=None, itp=None, frame_start=0, xtc_reader="simp if itp is not None: self._parse_itp(itp) + @classmethod def instance_from_reader(cls, reader): """ diff --git a/pycgtool/framereader.py b/pycgtool/framereader.py deleted file mode 100644 index 39fec9f..0000000 --- a/pycgtool/framereader.py +++ /dev/null @@ -1,326 +0,0 @@ -""" -This module contains classes for reading trajectories into a Frame instance. - -Multiple readers are defined, allowing different underlying trajectory libraries to be used. -This module is tightly coupled with the frame.py module, so shares a set of unit tests. -""" - -import os -import abc -import itertools -import logging -import collections -import warnings - -import numpy as np - -from .frame import Atom, Residue -from .util import FixedFormatUnpacker - -logger = logging.getLogger(__name__) - - -class UnsupportedFormatException(Exception): - def __init__(self, msg=None): - if msg is None: - msg = "Topology/Trajectory format not supported by this reader" - super(UnsupportedFormatException, self).__init__(msg) - - -class NonMatchingSystemError(ValueError): - def __init__(self, msg=None): - if msg is None: - msg = "Number of atoms does not match between topology and trajectory files" - super(NonMatchingSystemError, self).__init__(msg) - - -def get_frame_reader(top, traj=None, frame_start=0, name=None): - readers = collections.OrderedDict([ - ("simpletraj", FrameReaderSimpleTraj), - ("mdtraj", FrameReaderMDTraj), - ("mdanalysis", FrameReaderMDAnalysis), - ]) - - nonmatching_atoms = False - - if name is not None: - try: - return readers[name](top, traj, frame_start) - except KeyError as e: - e.args = ("Frame reader '{0}' is not a valid option.".format(name),) - raise - else: - for name, reader in readers.items(): # Return first reader that accepts given files - try: - r = reader(top, traj, frame_start) - print() - print("Using '" + name + "' trajectory reader") - r.warn() - print() - return r - except (UnsupportedFormatException, ImportError): - print("Failed to read using '" + name + "' trajectory reader") - continue - except NonMatchingSystemError: - print("Failed to read using '" + name + "' trajectory reader") - nonmatching_atoms = True - continue - - if nonmatching_atoms: - raise NonMatchingSystemError - raise UnsupportedFormatException("None of the available readers support the trajector format provided, {0} {1}".format(top, traj)) - - -class FrameReader(metaclass=abc.ABCMeta): - def __init__(self, topname, trajname=None, frame_start=0): - self._topname = topname - self._trajname = trajname - self._frame_number = frame_start - - self.num_atoms = 0 - self.num_frames = 0 - - self.warnings = None - - def initialise_frame(self, frame): - self._initialise_frame(frame) - - def read_next(self, frame): - result = self.read_frame_number(self._frame_number, frame) - if result: - self._frame_number += 1 - return result - - def read_frame_number(self, number, frame): - try: - time, coords, box = self._read_frame_number(number) - if box is None: - box = np.zeros(3) - frame.time = time - frame.box = box - - for atom, coord_line in zip(itertools.chain.from_iterable(frame.residues), coords): - atom.coords = coord_line - - except (IndexError, AttributeError): - # IndexError - run out of xtc frames - # AttributeError - we didn't provide an xtc - return False - return True - - def warn(self): - if self.warnings is not None: - for warning in self.warnings: - logger.warning("WARNING: " + warning) - - @abc.abstractmethod - def _initialise_frame(self, frame): - pass - - @abc.abstractmethod - def _read_frame_number(self, number): - pass - - -class FrameReaderSimpleTraj(FrameReader): - def __init__(self, topname, trajname=None, frame_start=0): - """ - Open input XTC file from which to read coordinates using simpletraj library. - - :param topname: MD topology file - not used - :param trajname: MD trajectory file to read subsequent frames - :param frame_start: Frame number to start on, default 0 - """ - FrameReader.__init__(self, topname, trajname, frame_start) - - with open(self._topname) as gro: - gro.readline() - try: - self.num_atoms = int(gro.readline()) - except ValueError as e: - raise UnsupportedFormatException from e - - from simpletraj import trajectory - - if trajname is not None: - try: - self._traj = trajectory.get_trajectory(trajname) - except OSError as e: - if not os.path.isfile(trajname): - raise FileNotFoundError(trajname) from e - e.args = ("Error opening file '{0}'".format(trajname),) - raise - except Exception as e: - if "extension" in repr(e) and "not supported" in repr(e): - raise UnsupportedFormatException from e - raise - - if self._traj.numatoms != self.num_atoms: - raise NonMatchingSystemError - self.num_frames = self._traj.numframes - - def _initialise_frame(self, frame): - """ - Parse a GROMACS GRO file and create Residues/Atoms - Required before reading coordinates from XTC file - - :param frame: Frame instance to initialise from GRO file - """ - with open(self._topname) as gro: - frame.name = gro.readline().strip() - try: - self.num_atoms = int(gro.readline()) - except ValueError as e: - raise UnsupportedFormatException from e - - frame.natoms = self.num_atoms - resnum_last = None - atnum = 0 - - unpacker = FixedFormatUnpacker("I5,2A5,5X,3F8", - FixedFormatUnpacker.FormatStyle.Fortran) - - for _ in range(self.num_atoms): - resnum, resname, atomname, *coords = unpacker.unpack(gro.readline()) - coords = np.array(coords, dtype=np.float32) - - if resnum != resnum_last: - frame.residues.append(Residue(name=resname, - num=resnum)) - resnum_last = resnum - atnum = 0 - - atom = Atom(name=atomname, num=atnum, coords=coords) - frame.residues[-1].add_atom(atom) - atnum += 1 - - frame.box = np.array([float(x) for x in gro.readline().split()[0:3]], dtype=np.float32) - - def _read_frame_number(self, number): - """ - Read next frame from XTC using simpletraj library. - """ - self._traj.get_frame(number) - # SimpleTraj uses Angstrom, we want nanometers - xyz = self._traj.x / 10 - box = np.diag(self._traj.box)[0:3] / 10 - - return self._traj.time, xyz, box - - -class FrameReaderMDTraj(FrameReader): - def __init__(self, topname, trajname=None, frame_start=0): - """ - Open input XTC file from which to read coordinates using mdtraj library. - - :param topname: GROMACS GRO file from which to read topology - :param trajname: GROMACS XTC file to read subsequent frames - """ - FrameReader.__init__(self, topname, trajname, frame_start) - self.warnings = ["MDTraj renames solvent molecules"] - - try: - import mdtraj - except ImportError as e: - if "scipy" in repr(e): - e.msg = "The MDTraj FrameReader also requires Scipy" - else: - e.msg = "The MDTraj FrameReader requires the module MDTraj (and probably Scipy)" - raise - - try: - if trajname is None: - self._traj = mdtraj.load(topname) - else: - self._traj = mdtraj.load(trajname, top=topname) - except OSError as e: - if not os.path.isfile(topname): - raise FileNotFoundError(topname) from e - if trajname is not None and not os.path.isfile(trajname): - raise FileNotFoundError(trajname) from e - if "no loader for filename" in repr(e): - raise UnsupportedFormatException from e - e.args = ("Error opening file '{0}' or '{1}'".format(topname, trajname),) - raise - except ValueError as e: - if "xyz must be shape" in repr(e): - raise NonMatchingSystemError from e - - self.num_atoms = self._traj.n_atoms - self.num_frames = self._traj.n_frames - - def _initialise_frame(self, frame): - """ - Parse a GROMACS GRO file and create Residues/Atoms - Required before reading coordinates from XTC file - - :param frame: Frame instance to initialise from GRO file - """ - import mdtraj - top = mdtraj.load(self._topname) - - frame.name = "" - self.num_atoms = top.n_atoms - frame.natoms = top.n_atoms - - frame.residues = [Residue(name=res.name, num=res.resSeq) for res in top.topology.residues] - - for atom in top.topology.atoms: - new_atom = Atom(name=atom.name, num=atom.serial, - coords=top.xyz[0][atom.index]) - frame.residues[atom.residue.index].add_atom(new_atom) - - frame.box = top.unitcell_lengths[0] - - def _read_frame_number(self, number): - """ - Read next frame from XTC using mdtraj library. - """ - try: - return self._traj.time[number], self._traj.xyz[number], self._traj.unitcell_lengths[number] - except TypeError: - return self._traj.time[number], self._traj.xyz[number], None - - -class FrameReaderMDAnalysis(FrameReader): - def __init__(self, topname, trajname=None, frame_start=0): - with warnings.catch_warnings(): - warnings.simplefilter("ignore") - import MDAnalysis - - super().__init__(topname, trajname, frame_start) - self.warnings = ["MDAnalysis on python 3 is highly experimental!"] - - try: - if trajname is None: - self._traj = MDAnalysis.Universe(topname) - else: - self._traj = MDAnalysis.Universe(topname, trajname) - except ValueError as e: - if "isn't a valid topology format" in repr(e): - raise UnsupportedFormatException from e - if "don't have the same number of atoms" in repr(e): - raise NonMatchingSystemError from e - raise - - self.num_atoms = self._traj.atoms.n_atoms - self.num_frames = self._traj.trajectory.n_frames - - def _initialise_frame(self, frame): - frame.name = "" - frame.natoms = self.num_atoms - - import MDAnalysis - topol = MDAnalysis.Universe(self._topname) - frame.box = topol.dimensions[0:3] / 10. - - for res in topol.residues: - residue = Residue(name=res.resname, num=res.resnum) - for atom in res.atoms: - residue.add_atom(Atom(name=atom.name, num=atom.id, coords=atom.position / 10.)) - frame.residues.append(residue) - - def _read_frame_number(self, number): - traj_frame = self._traj.trajectory[number] - return traj_frame.time, traj_frame.positions / 10., traj_frame.dimensions[0:3] / 10. - diff --git a/test/test_frame.py b/test/test_frame.py index 01a8e0d..eebeabe 100644 --- a/test/test_frame.py +++ b/test/test_frame.py @@ -5,23 +5,9 @@ import numpy as np -from pycgtool.frame import Atom, Residue, Frame -from pycgtool.framereader import FrameReaderSimpleTraj, FrameReaderMDAnalysis, FrameReaderMDTraj -from pycgtool.framereader import FrameReader, get_frame_reader -from pycgtool.framereader import UnsupportedFormatException, NonMatchingSystemError - -try: - import mdtraj - mdtraj_present = True -except ImportError: - mdtraj_present = False - -try: - import MDAnalysis - mdanalysis_present = True -except ImportError: - mdanalysis_present = False - +from pycgtool.frame import Atom, Residue +from pycgtool.frame import NonMatchingSystemError, UnsupportedFormatException +from pycgtool.frame import Trajectory as Frame class AtomTest(unittest.TestCase): def test_atom_create(self): @@ -59,11 +45,15 @@ def test_residue_add_atoms(self): class FrameTest(unittest.TestCase): def helper_read_xtc(self, frame, first_only=False, skip_names=False): self.assertEqual(663, frame.natoms) - self.assertEqual(221, len(frame.residues)) - self.assertEqual(3, len(frame.residues[0].atoms)) + + residue = frame.residue(0) + + self.assertEqual(221, len(list(frame.residues))) + self.assertEqual(3, residue.n_atoms) + if not skip_names: # MDTraj renames water - self.assertEqual("SOL", frame.residues[0].name) - self.assertEqual("OW", frame.residues[0].atoms[0].name) + self.assertEqual("SOL", residue.name) + self.assertEqual("OW", residue.atom(0).name) atom0_coords = np.array([ [0.696, 1.330, 1.211], @@ -78,7 +68,7 @@ def helper_read_xtc(self, frame, first_only=False, skip_names=False): ]) for i in range(1 if first_only else len(atom0_coords)): - np.testing.assert_allclose(atom0_coords[i], frame.residues[0].atoms[0].coords) + np.testing.assert_allclose(atom0_coords[i], residue.atom(0).coords) np.testing.assert_allclose(box_vectors[i], frame.box, rtol=1e-4) # PDB files are f9.3 frame.next_frame() @@ -86,56 +76,28 @@ def test_frame_create(self): Frame() def test_frame_add_residue(self): - residue = Residue() frame = Frame() - frame.add_residue(residue) - self.assertEqual(residue, frame.residues[0]) - self.assertTrue(residue is frame.residues[0]) + residue = frame.add_residue('TEST_RESIDUE') - def test_frame_simpletraj_read_gro(self): - frame = Frame("test/data/water.gro", xtc_reader="simpletraj") + self.assertTrue(residue is frame.residue(0)) - self.helper_read_xtc(frame, first_only=True) - - @unittest.skipIf(not mdtraj_present, "MDTraj or Scipy not present") - def test_frame_mdtraj_read_gro(self): - logging.disable(logging.WARNING) - frame = Frame("test/data/water.gro", xtc_reader="mdtraj") - logging.disable(logging.NOTSET) - - self.helper_read_xtc(frame, first_only=True, skip_names=True) - - @unittest.skipIf(not mdanalysis_present, "MDAnalysis not present") - def test_frame_mdanalysis_read_gro(self): - reader = FrameReaderMDAnalysis("test/data/water.gro") - frame = Frame.instance_from_reader(reader) - - self.helper_read_xtc(frame, first_only=True) - - @unittest.skipIf(not mdtraj_present, "MDTraj or Scipy not present") - def test_frame_mdtraj_read_pdb(self): - reader = FrameReaderMDTraj("test/data/water.pdb") - frame = Frame.instance_from_reader(reader) + def test_frame_read_gro(self): + # logging.disable(logging.WARNING) + frame = Frame('test/data/water.gro') + # logging.disable(logging.NOTSET) self.helper_read_xtc(frame, first_only=True, skip_names=True) - @unittest.skipIf(not mdtraj_present and not mdanalysis_present, "Neither MDTraj or MDAnalysis is present") - def test_frame_any_read_pdb(self): - reader = get_frame_reader("test/data/water.pdb") - frame = Frame.instance_from_reader(reader) + def test_frame_read_pdb(self): + # logging.disable(logging.WARNING) + frame = Frame("test/data/water.pdb") + # logging.disable(logging.NOTSET) self.helper_read_xtc(frame, first_only=True, skip_names=True) def test_frame_any_read_unsupported(self): with self.assertRaises(UnsupportedFormatException): - reader = get_frame_reader("test/data/dppc.map") - - @unittest.skipIf(not mdanalysis_present, "MDAnalysis not present") - def test_frame_mdanalysis_read_pdb(self): - reader = FrameReaderMDAnalysis("test/data/water.pdb") - frame = Frame.instance_from_reader(reader) - - self.helper_read_xtc(frame, first_only=True) + _ = Frame('test/data/dppc.map') def test_frame_output_gro(self): frame = Frame("test/data/water.gro") @@ -143,99 +105,38 @@ def test_frame_output_gro(self): self.assertTrue(filecmp.cmp("test/data/water.gro", "water-out.gro")) os.remove("water-out.gro") - def test_frame_read_xtc_simpletraj_numframes(self): - frame = Frame(gro="test/data/water.gro", xtc="test/data/water.xtc", - xtc_reader="simpletraj") - self.assertEqual(11, frame.numframes) - - @unittest.skipIf(not mdtraj_present, "MDTraj or Scipy not present") - def test_frame_read_xtc_mdtraj_numframes(self): + def test_frame_read_xtc_numframes(self): logging.disable(logging.WARNING) - frame = Frame(gro="test/data/water.gro", xtc="test/data/water.xtc", - xtc_reader="mdtraj") + frame = Frame('test/data/water.gro', + 'test/data/water.xtc') logging.disable(logging.NOTSET) self.assertEqual(11, frame.numframes) - def test_frame_simpletraj_read_xtc(self): - frame = Frame(gro="test/data/water.gro", xtc="test/data/water.xtc", - xtc_reader="simpletraj") - self.helper_read_xtc(frame) - - @unittest.skipIf(not mdtraj_present, "MDTraj or Scipy not present") - def test_frame_mdtraj_read_xtc(self): + def test_frame_read_xtc(self): logging.disable(logging.WARNING) - frame = Frame(gro="test/data/water.gro", xtc="test/data/water.xtc", - xtc_reader="mdtraj") + frame = Frame('test/data/water.gro', + 'test/data/water.xtc') logging.disable(logging.NOTSET) self.helper_read_xtc(frame, skip_names=True) - @unittest.skipIf(not mdanalysis_present, "MDAnalysis not present") - def test_frame_mdanalysis_read_xtc(self): - reader = FrameReaderMDAnalysis("test/data/water.gro", "test/data/water.xtc") - frame = Frame.instance_from_reader(reader) - - self.helper_read_xtc(frame) - - @unittest.skipIf(not mdtraj_present, "MDTraj or Scipy not present") - def test_frame_write_xtc_mdtraj(self): + def test_frame_write_xtc(self): try: os.remove("water_test2.xtc") except IOError: pass logging.disable(logging.WARNING) - frame = Frame(gro="test/data/water.gro", xtc="test/data/water.xtc", - xtc_reader="mdtraj") + frame = Frame('test/data/water.gro', 'test/data/water.xtc') logging.disable(logging.NOTSET) while frame.next_frame(): frame.write_xtc("water_test2.xtc") - def test_frame_instance_from_reader(self): - reader = FrameReaderSimpleTraj("test/data/water.gro") - frame = Frame.instance_from_reader(reader) - - self.helper_read_xtc(frame, first_only=True) - - def test_frame_instance_from_reader_dummy(self): - class DummyReader(FrameReader): - def _initialise_frame(self, frame): - frame.dummy_reader = True - - def _read_frame_number(self, number): - return number * 10, [], None - - reader = DummyReader(None) - frame = Frame.instance_from_reader(reader) - self.assertTrue(frame.dummy_reader) - - frame.next_frame() - self.assertEqual(frame.number, 0) - self.assertEqual(frame.time, 0) - np.testing.assert_array_equal(np.zeros(3), frame.box) # Reader replaces None with (0, 0, 0) - - frame.next_frame() - self.assertEqual(frame.number, 1) - self.assertEqual(frame.time, 10) - - def test_raise_nonmatching_system_all(self): - with self.assertRaises(NonMatchingSystemError): - reader = get_frame_reader("test/data/water.gro", "test/data/sugar.xtc") - - def test_raise_nonmatching_system_simpletraj(self): - with self.assertRaises(NonMatchingSystemError): - reader = FrameReaderSimpleTraj("test/data/water.gro", "test/data/sugar.xtc") - - @unittest.skipIf(not mdtraj_present, "MDTraj or Scipy not present") def test_raise_nonmatching_system_mdtraj(self): with self.assertRaises(NonMatchingSystemError): - reader = FrameReaderMDTraj("test/data/water.gro", "test/data/sugar.xtc") + _ = Frame('test/data/water.gro', 'test/data/sugar.xtc') - @unittest.skipIf(not mdanalysis_present, "MDAnalysis not present") - def test_raise_nonmatching_system_mdanalysis(self): - with self.assertRaises(NonMatchingSystemError): - reader = FrameReaderMDAnalysis("test/data/water.gro", "test/data/sugar.xtc") if __name__ == '__main__': From 64cc2694fbfac9ee4b45804dd344f8e460139e5d Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 5 Sep 2020 22:52:27 +0100 Subject: [PATCH 087/251] refactor: Remove Atom and Residue classes --- pycgtool/frame.py | 93 ++++---------------------------- pycgtool/mapping.py | 26 +++++++-- test/test_frame.py | 129 +++++++++++++++++--------------------------- 3 files changed, 81 insertions(+), 167 deletions(-) diff --git a/pycgtool/frame.py b/pycgtool/frame.py index c57efa7..8bb7206 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -33,85 +33,6 @@ def __init__(self, msg=None): super(NonMatchingSystemError, self).__init__(msg) -class Atom: - """ - Hold data for a single atom - """ - __slots__ = ["name", "num", "type", "mass", "charge", "coords"] - - def __init__(self, name, num, type=None, mass=None, charge=None, coords=None): - """ - Create an atom. - - :param str name: The name of the atom - :param int num: The atom number - :param str type: The atom type - :param float mass: The mass of the atom - :param float charge: The charge of the atom - :param coords: The coordinates of the atom - """ - self.name = name - self.num = num - self.type = type - self.mass = mass - self.charge = charge - self.coords = coords - - def __repr__(self): - return "Atom #{0} {1} type: {2} mass: {3} charge: {4}".format( - self.num, self.name, self.type, self.mass, self.charge - ) - - def add_missing_data(self, other): - assert self.name == other.name - assert self.num == other.num - - for attr in ("type", "mass", "charge", "coords"): - if getattr(self, attr) is None: - setattr(self, attr, getattr(other, attr)) - - -class Residue: - """ - hold data for a residue - list of atoms - """ - __slots__ = ["name", "num", "atoms", "name_to_num"] - - def __init__(self, name=None, num=None): - self.atoms = [] - self.name = name - self.num = num - self.name_to_num = {} - - def __iter__(self): - return iter(self.atoms) - - def __getitem__(self, item): - try: - return self.atoms[self.name_to_num[item]] - except KeyError: - pass - - try: - return self.atoms[item] - except TypeError as e: - e.args = ("Atom {0} does not exist in residue {1}".format(item, self.name),) - raise - - def __len__(self): - return len(self.atoms) - - def add_atom(self, atom): - """ - Add an Atom to this Residue and store location in index - - :param atom: Atom to add to Residue - :return: None - """ - self.atoms.append(atom) - self.name_to_num[atom.name] = len(self.atoms) - 1 - - class Trajectory: def __init__(self, topology_file: typing.Optional[str] = None, @@ -126,8 +47,7 @@ def __init__(self, if trajectory_file: try: - new_trajectory = mdtraj.load(trajectory_file, top=self._topology) - self._trajectory = self._trajectory.join(new_trajectory) + self._trajectory = mdtraj.load(trajectory_file, top=self._topology) except ValueError as exc: raise NonMatchingSystemError from exc @@ -164,6 +84,13 @@ def residues(self): def residue(self, *args, **kwargs) -> mdtraj.core.topology.Residue: return self._topology.residue(*args, **kwargs) + @property + def atoms(self): + return self._topology.atoms + + def atom(self, *args, **kwargs) -> mdtraj.core.topology.Atom: + return self._topology.atom(*args, **kwargs) + @property def natoms(self) -> int: return self._topology.n_atoms @@ -192,7 +119,9 @@ def add_residue(self, @property def box(self): return self._trajectory.unitcell_lengths[self.frame_number] - + + def save(self, filename, **kwargs): + self._trajectory.save(filename, **kwargs) class Frame: """ diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index d34c44d..d1662b3 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -10,7 +10,7 @@ import json import os -from .frame import Atom, Residue, Frame +from .frame import Frame from .parsers import CFG, ITP from .util import dir_up @@ -23,11 +23,11 @@ logger = logging.getLogger(__name__) -class BeadMap(Atom): +class BeadMap: """ POD class holding values relating to the AA->CG transformation for a single bead. """ - __slots__ = ["name", "type", "atoms", "charge", "mass", "weights", "weights_dict"] + __slots__ = ["name", "num", "type", "atoms", "charge", "mass", "weights", "weights_dict"] def __init__(self, name, num, type=None, atoms=None, charge=0, mass=0): """ @@ -40,13 +40,31 @@ def __init__(self, name, num, type=None, atoms=None, charge=0, mass=0): :param float charge: The net charge on the bead :param float mass: The total bead mass """ - super().__init__(name, num, type=type, charge=charge, mass=mass) + self.name = name + self.num = num + self.type = type + self.mass = mass + self.charge = charge + self.atoms = atoms # NB: Mass weights are added in Mapping.__init__ if an itp file is provided self.weights_dict = {"geom": np.array([[1. / len(atoms)] for _ in atoms], dtype=np.float32), "first": np.array([[1.]] + [[0.] for _ in atoms[1:]], dtype=np.float32)} self.weights = self.weights_dict["geom"] + def __repr__(self): + return "BeadMap #{0} {1} type: {2} mass: {3} charge: {4}".format( + self.num, self.name, self.type, self.mass, self.charge + ) + + def add_missing_data(self, other): + assert self.name == other.name + assert self.num == other.num + + for attr in ("type", "mass", "charge"): + if getattr(self, attr) is None: + setattr(self, attr, getattr(other, attr)) + def __iter__(self): """ Iterate through the atom names from which the bead is made up. diff --git a/test/test_frame.py b/test/test_frame.py index eebeabe..65a8ebd 100644 --- a/test/test_frame.py +++ b/test/test_frame.py @@ -1,49 +1,24 @@ -import unittest import filecmp import os -import logging +import unittest import numpy as np -from pycgtool.frame import Atom, Residue from pycgtool.frame import NonMatchingSystemError, UnsupportedFormatException from pycgtool.frame import Trajectory as Frame -class AtomTest(unittest.TestCase): - def test_atom_create(self): - atom = Atom(name="Name", num=0, type="Type") - self.assertEqual("Name", atom.name) - self.assertEqual(0, atom.num) - self.assertEqual("Type", atom.type) - - def test_atom_add_missing_data(self): - atom1 = Atom("Name1", 0, type="Type") - atom2 = Atom("Name2", 0, mass=1) - - with self.assertRaises(AssertionError): - atom1.add_missing_data(atom2) - - atom2 = Atom("Name1", 0, mass=1) - atom1.add_missing_data(atom2) - self.assertEqual(1, atom1.mass) +def try_remove(filename) -> None: + try: + os.remove(filename) -class ResidueTest(unittest.TestCase): - def test_residue_create(self): - residue = Residue(name="Resname") - self.assertEqual("Resname", residue.name) - - def test_residue_add_atoms(self): - atom = Atom(name="Name", num=0, type="Type") - residue = Residue() - residue.add_atom(atom) - self.assertEqual(atom, residue.atoms[0]) - self.assertTrue(atom is residue.atoms[0]) + except IOError: + pass # TODO add ITP parsing tests class FrameTest(unittest.TestCase): - def helper_read_xtc(self, frame, first_only=False, skip_names=False): + def check_reference_topology(self, frame, skip_names=True): self.assertEqual(663, frame.natoms) residue = frame.residue(0) @@ -52,24 +27,33 @@ def helper_read_xtc(self, frame, first_only=False, skip_names=False): self.assertEqual(3, residue.n_atoms) if not skip_names: # MDTraj renames water - self.assertEqual("SOL", residue.name) - self.assertEqual("OW", residue.atom(0).name) - - atom0_coords = np.array([ - [0.696, 1.330, 1.211], - [1.176, 1.152, 1.586], - [1.122, 1.130, 1.534] - ]) - - box_vectors = np.array([ - [1.89868, 1.89868, 1.89868], - [1.9052, 1.9052, 1.9052], - [1.90325272, 1.90325272, 1.90325272] - ]) - - for i in range(1 if first_only else len(atom0_coords)): - np.testing.assert_allclose(atom0_coords[i], residue.atom(0).coords) - np.testing.assert_allclose(box_vectors[i], frame.box, rtol=1e-4) # PDB files are f9.3 + self.assertEqual('SOL', residue.name) + self.assertEqual('OW', residue.atom(0).name) + + def check_reference_frame(self, frame): + self.check_reference_topology(frame) + + atom0_coords = np.array([0.696, 1.330, 1.211]) + box_vectors = np.array([1.89868, 1.89868, 1.89868]) + + np.testing.assert_allclose(atom0_coords, frame.atom(0).coords) + np.testing.assert_allclose(box_vectors, frame.box, + rtol=1e-4) # PDB files are f9.3 + + def check_reference_trajectory(self, frame): + self.check_reference_topology(frame) + + atom0_coords_array = np.array([[1.176, 1.152, 1.586], + [1.122, 1.130, 1.534]]) + + box_vectors_array = np.array([[1.9052, 1.9052, 1.9052], + [1.90325272, 1.90325272, 1.90325272]]) + + for _, (atom0_coords, box_vectors) in enumerate( + zip(atom0_coords_array, box_vectors_array)): + np.testing.assert_allclose(atom0_coords, frame.atom(0).coords) + np.testing.assert_allclose(box_vectors, frame.box, + rtol=1e-4) # PDB files are f9.3 frame.next_frame() def test_frame_create(self): @@ -82,62 +66,45 @@ def test_frame_add_residue(self): self.assertTrue(residue is frame.residue(0)) def test_frame_read_gro(self): - # logging.disable(logging.WARNING) frame = Frame('test/data/water.gro') - # logging.disable(logging.NOTSET) - self.helper_read_xtc(frame, first_only=True, skip_names=True) + self.check_reference_frame(frame) def test_frame_read_pdb(self): - # logging.disable(logging.WARNING) - frame = Frame("test/data/water.pdb") - # logging.disable(logging.NOTSET) + frame = Frame('test/data/water.pdb') - self.helper_read_xtc(frame, first_only=True, skip_names=True) + self.check_reference_frame(frame) def test_frame_any_read_unsupported(self): with self.assertRaises(UnsupportedFormatException): _ = Frame('test/data/dppc.map') def test_frame_output_gro(self): - frame = Frame("test/data/water.gro") - frame.output("water-out.gro", format="gro") - self.assertTrue(filecmp.cmp("test/data/water.gro", "water-out.gro")) - os.remove("water-out.gro") + frame = Frame('test/data/water.gro') + frame.save('water-out.gro') + self.assertTrue(filecmp.cmp('test/data/water.gro', 'water-out.gro')) + + try_remove('water-out.gro') def test_frame_read_xtc_numframes(self): - logging.disable(logging.WARNING) - frame = Frame('test/data/water.gro', - 'test/data/water.xtc') - logging.disable(logging.NOTSET) - self.assertEqual(11, frame.numframes) + frame = Frame('test/data/water.gro', 'test/data/water.xtc') + self.assertEqual(10, frame.numframes) def test_frame_read_xtc(self): - logging.disable(logging.WARNING) - frame = Frame('test/data/water.gro', - 'test/data/water.xtc') - logging.disable(logging.NOTSET) + frame = Frame('test/data/water.gro', 'test/data/water.xtc') - self.helper_read_xtc(frame, skip_names=True) + self.check_reference_trajectory(frame) def test_frame_write_xtc(self): - try: - os.remove("water_test2.xtc") - except IOError: - pass + try_remove('water_test2.xtc') - logging.disable(logging.WARNING) frame = Frame('test/data/water.gro', 'test/data/water.xtc') - logging.disable(logging.NOTSET) - - while frame.next_frame(): - frame.write_xtc("water_test2.xtc") + frame.save('water_test2.xtc') def test_raise_nonmatching_system_mdtraj(self): with self.assertRaises(NonMatchingSystemError): _ = Frame('test/data/water.gro', 'test/data/sugar.xtc') - if __name__ == '__main__': unittest.main() From ccb0d023c6539dce23052e28440e4d78aa636624 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 6 Sep 2020 14:04:40 +0100 Subject: [PATCH 088/251] refactor: Split up Mapping.__init__ method --- pycgtool/mapping.py | 75 +++++++++++++++++++++++++-------------------- 1 file changed, 42 insertions(+), 33 deletions(-) diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index d1662b3..df7b678 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -128,40 +128,10 @@ def __init__(self, filename, options, itp=None): with CFG(filename) as cfg: for mol_name, mol_section in cfg.items(): - self._mappings[mol_name] = [] - self._manual_charges[mol_name] = False - molmap = self._mappings[mol_name] + mol_map, manual_charges = self._mol_map_from_section(mol_section) - for i, (name, typ, first, *atoms) in enumerate(mol_section): - virtual = False - charge = 0 - - if name.startswith('@'): - if name == '@v': - virtual = True - name, typ, first, *atoms=mol_section[i][1:] - - else: - #TODO ADD CUSTOM ERROR HERE LATER? - raise SyntaxError('"{}" line prefix invalid'.format(name)) - - try: - # Allow optional charge in mapping file - charge = float(first) - self._manual_charges[mol_name] = True - - except ValueError: - atoms.insert(0, first) - - assert atoms, "Bead {0} specification contains no atoms".format(name) - - if virtual: - newbead = VirtualMap(name, i, type=typ, atoms=atoms, charge=charge) - - else: - newbead = BeadMap(name, i, type=typ, atoms=atoms, charge=charge) - - molmap.append(newbead) + self._mappings[mol_name] = mol_map + self._manual_charges[mol_name] = manual_charges if itp is not None: with ITP(itp) as itp: @@ -218,6 +188,45 @@ def __init__(self, filename, options, itp=None): else: bmap.weights = bmap.weights_dict[self._map_center] + @staticmethod + def _mol_map_from_section(mol_section): + mol_map = [] + manual_charges = False + + prefix_to_class = {'@v': VirtualMap} + + for i, (name, typ, first, *atoms) in enumerate(mol_section): + bead_class = BeadMap + charge = 0 + + if name.startswith('@'): + try: + bead_class = prefix_to_class[name] + name, typ, first, *atoms = mol_section[i][1:] + + except KeyError as exc: + raise ValueError( + '"{0}" line prefix invalid'.format(name)) from exc + + try: + # Allow optional charge in mapping file + # Using this even once in a molecule enables it for the whole molecule + charge = float(first) + manual_charges = True + + except ValueError: + # Is an atom name, not a charge + atoms.insert(0, first) + + if not atoms: + # TODO should this stop execution? + logger.warning('Bead %s specification contains no atoms', name) + + mol_map.append( + bead_class(name, i, type=typ, atoms=atoms, charge=charge)) + + return mol_map, manual_charges + def __len__(self): return len(self._mappings) From b8fb403d6c568aff656af4f5a050f78bb6faf861 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 6 Sep 2020 14:36:05 +0100 Subject: [PATCH 089/251] refactor: Continue splitting up Mapping.__init__ --- pycgtool/mapping.py | 113 ++++++++++++++++++++++++++------------------ 1 file changed, 67 insertions(+), 46 deletions(-) diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index df7b678..a633f9b 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -5,10 +5,11 @@ Each list corresponds to a single molecule. """ -import numpy as np -import logging import json +import logging +import numpy as np import os +import typing from .frame import Frame from .parsers import CFG, ITP @@ -16,6 +17,7 @@ try: import numba + except ImportError: from .util import NumbaDummy numba = NumbaDummy() @@ -113,12 +115,13 @@ class Mapping: Contains a dictionary of lists of BeadMaps. Each list corresponds to a single molecule. """ - def __init__(self, filename, options, itp=None): + def __init__(self, filename: str, options, itp_filename: str = None): """ Read in the AA->CG mapping from a file. :param filename: File from which to read mapping - :return: Instance of Mapping + :param options: Options from command line + :param itp_filename: Optional GROMACS itp file for atom mass / charge """ self._manual_charges = {} self._mappings = {} @@ -128,50 +131,30 @@ def __init__(self, filename, options, itp=None): with CFG(filename) as cfg: for mol_name, mol_section in cfg.items(): - mol_map, manual_charges = self._mol_map_from_section(mol_section) + mol_map, manual_charges = self._mol_map_from_section( + mol_section) self._mappings[mol_name] = mol_map self._manual_charges[mol_name] = manual_charges - if itp is not None: - with ITP(itp) as itp: - for molname in self._mappings: + if itp_filename is not None: + with ITP(itp_filename) as itp: + for mol_name, mol_map in self._mappings.items(): try: - molentry = itp[molname] - atoms = {} - for toks in molentry["atoms"]: - # Store charge and mass - atoms[toks[4]] = (float(toks[6]), float(toks[7])) - for bead in self._mappings[molname]: - if not isinstance(bead, VirtualMap): - mass_array = np.array([[atoms[atom][1]] for atom in bead], dtype=np.float32) - bead.mass = sum(mass_array) - print(mass_array, sum(mass_array)) - mass_array /= bead.mass - bead.weights_dict["mass"] = mass_array - - for atom in bead: - if self._manual_charges[molname]: - logger.warning("Charges assigned in mapping for molecule {0}, " - "ignoring itp charges.".format(molname)) - else: - bead.charge += atoms[atom][0] - - for bead in self._mappings[molname]: - if isinstance(bead, VirtualMap): - mass_array = np.array([real_bead.mass for real_bead in self._mappings[molname] - if real_bead.name in bead], dtype=np.float32) - weights_array = mass_array / sum(mass_array) - bead.weights_dict["mass"] = weights_array - if self._manual_charges[molname]: - logger.warning("Charges assigned in mapping for molecule {0}, " - "ignoring itp charges.".format(molname)) - else: - charges = [real_bead.charge for real_bead in self._mappings[molname] - if real_bead.name in bead] - bead.charge = sum(charges) + itp_mol_entry = itp[mol_name] + manual_charges = self._manual_charges[mol_name] + if manual_charges: + logger.warning( + 'Charges assigned in mapping for molecule %s, ignoring itp charges', + mol_name) + + self._itp_section_into_mol_map(mol_map, itp_mol_entry, + manual_charges) + except KeyError: - logger.warning("No itp information for molecule {0} found in {1}".format(molname, itp.filename)) + logger.warning( + "No itp information for molecule %s found in %s", + mol_name, itp.filename) self._masses_are_set = True @@ -179,17 +162,55 @@ def __init__(self, filename, options, itp=None): and not self._masses_are_set): self._guess_atom_masses() - for molname, mapping in self._mappings.items(): - for bmap in mapping: + for mol_map in self._mappings.values(): + for bmap in mol_map: if isinstance(bmap, VirtualMap): bmap.weights = bmap.weights_dict[self._virtual_map_center] - bmap.gromacs_type_id = bmap.gromacs_type_id_dict[self._virtual_map_center] + bmap.gromacs_type_id = bmap.gromacs_type_id_dict[ + self._virtual_map_center] else: bmap.weights = bmap.weights_dict[self._map_center] @staticmethod - def _mol_map_from_section(mol_section): + def _itp_section_into_mol_map(mol_map: typing.List[BeadMap], itp_mol_entry, + manual_charges: bool) -> None: + atoms = {} + for toks in itp_mol_entry["atoms"]: + # Store charge and mass + atoms[toks[4]] = (float(toks[6]), float(toks[7])) + + for bead in mol_map: + if not isinstance(bead, VirtualMap): + mass_array = np.array([[atoms[atom][1]] for atom in bead], + dtype=np.float32) + bead.mass = sum(mass_array) + mass_array /= bead.mass + bead.weights_dict["mass"] = mass_array + + if not manual_charges: + for atom in bead: + bead.charge += atoms[atom][0] + + for bead in mol_map: + if isinstance(bead, VirtualMap): + mass_array = np.array([ + real_bead.mass + for real_bead in mol_map if real_bead.name in bead + ], + dtype=np.float32) + weights_array = mass_array / sum(mass_array) + bead.weights_dict["mass"] = weights_array + + if not manual_charges: + bead.charge = sum([ + real_bead.charge for real_bead in mol_map + if real_bead.name in bead + ]) + + @staticmethod + def _mol_map_from_section( + mol_section) -> typing.Tuple[typing.List[BeadMap], bool]: mol_map = [] manual_charges = False From 5890fa25ffd3648bde67e9c8856dea3ed22ec711 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 6 Sep 2020 16:01:44 +0100 Subject: [PATCH 090/251] refactor: Update Mapping._cg_frame_setup to MDTraj --- pycgtool/frame.py | 8 ++++++ pycgtool/mapping.py | 67 ++++++++++++++++++++------------------------ test/test_mapping.py | 10 +++---- 3 files changed, 44 insertions(+), 41 deletions(-) diff --git a/pycgtool/frame.py b/pycgtool/frame.py index 8bb7206..485e077 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -116,6 +116,14 @@ def add_residue(self, return self._topology.add_residue(name, chain, **kwargs) + def add_atom(self, name: str, + element: typing.Optional[mdtraj.element.Element], + residue: mdtraj.core.topology.Residue) -> mdtraj.core.topology.Atom: + if hasattr(self, '_trajectory'): + raise TypeError('Cannot edit atoms if a trajectory has been loaded') + + return self._topology.add_atom(name, element, residue) + @property def box(self): return self._trajectory.unitcell_lengths[self.frame_number] diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index a633f9b..5efa63d 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -11,7 +11,9 @@ import os import typing -from .frame import Frame +import mdtraj + +from .frame import Trajectory from .parsers import CFG, ITP from .util import dir_up @@ -304,45 +306,36 @@ def _guess_atom_masses(self): self._masses_are_set = True - def _cg_frame_setup(self, aa_residues, name=None): + def _cg_frame_setup( + self, aa_residues: typing.Iterable[mdtraj.core.topology.Residue]): """ Create a new CG Frame and populate beads :param aa_residues: Iterable of atomistic residues to map from - :param name: Name of Frame :return: New CG Frame instance """ - cgframe = Frame() - cgframe.name = name - + cg_frame = Trajectory() missing_mappings = set() - cg_bead_num = 1 - for aares in aa_residues: + for aa_res in aa_residues: try: - molmap = self._mappings[aares.name] - except KeyError: - if aares.name not in missing_mappings: - missing_mappings.add(aares.name) - logger.warning("A mapping has not been provided for '{0}' residues, they will not be mapped.".format(aares.name)) - continue - - cgres = Residue(name=aares.name, num=aares.num) - cgres.atoms = [Atom(bmap.name, bmap.num, type=bmap.type, charge=bmap.charge, mass=bmap.mass, coords=np.zeros(3)) for bmap in molmap] + mol_map = self._mappings[aa_res.name] - for i, (bead, bmap) in enumerate(zip(cgres, molmap)): - cgres.name_to_num[bead.name] = i - bead.charge = bmap.charge - bead.mass = bmap.mass - bead.num = cg_bead_num + except KeyError: + if aa_res.name not in missing_mappings: + missing_mappings.add(aa_res.name) + logger.warning( + "A mapping has not been provided for '%s' residues, they will not be mapped", + aa_res.name) - cg_bead_num += 1 + continue - cgframe.add_residue(cgres) - cgframe.natoms += len(cgres) + cg_res = cg_frame.add_residue(aa_res.name) + for bmap in mol_map: + cg_frame.add_atom(bmap.name, None, cg_res) - return cgframe + return cg_frame - def apply(self, frame, cgframe=None): + def apply(self, frame: Trajectory, cg_frame: typing.Optional[Trajectory] = None): """ Apply the AA->CG mapping to an atomistic Frame. @@ -350,17 +343,19 @@ def apply(self, frame, cgframe=None): :param cgframe: CG Frame to remap - optional :return: Frame instance containing the CG frame """ - if cgframe is None: + if cg_frame is None: # Frame needs initialising - cgframe = self._cg_frame_setup(frame.yield_resname_in(self._mappings), frame.name) + # residues_to_map = (res for res in frame.residues if res.name in self._mappings) + # cgframe = self._cg_frame_setup(residues_to_map) + cg_frame = self._cg_frame_setup(frame.residues) - cgframe.time = frame.time - cgframe.number = frame.number - cgframe.box = frame.box + cg_frame.time = frame.time + cg_frame.number = frame.number + cg_frame.box = frame.box coord_func = calc_coords_weight if frame.box[0] * frame.box[1] * frame.box[2] else calc_coords_weight_nobox - for aares, cgres in zip(frame.yield_resname_in(self._mappings), cgframe): + for aares, cgres in zip(frame.yield_resname_in(self._mappings), cg_frame): molmap = self._mappings[aares.name] virtual_beads= [] @@ -377,13 +372,13 @@ def apply(self, frame, cgframe=None): continue coords = np.asarray([aares[atom].coords for atom in bmap], dtype=np.float32) - bead.coords = coord_func(ref_coords, coords, cgframe.box, bmap.weights) + bead.coords = coord_func(ref_coords, coords, cg_frame.box, bmap.weights) for bead, bmap in zip(virtual_beads, virtual_bmap): coords = np.asarray([cgres[atom].coords for atom in bmap], dtype=np.float32) - bead.coords = coord_func(ref_coords, coords, cgframe.box, bmap.weights) + bead.coords = coord_func(ref_coords, coords, cg_frame.box, bmap.weights) - return cgframe + return cg_frame @numba.jit diff --git a/test/test_mapping.py b/test/test_mapping.py index 3733d85..0c9a0fd 100644 --- a/test/test_mapping.py +++ b/test/test_mapping.py @@ -5,7 +5,7 @@ import numpy as np from pycgtool.mapping import Mapping, VirtualMap -from pycgtool.frame import Frame +from pycgtool.frame import Trajectory as Frame class DummyOptions: @@ -73,7 +73,7 @@ def test_mapping_weights_mass(self): options = DummyOptions() options.map_center = "mass" - mapping = Mapping("test/data/two.map", options, itp="test/data/two.itp") + mapping = Mapping("test/data/two.map", options, itp_filename="test/data/two.itp") cg = mapping.apply(frame) np.testing.assert_allclose(np.array([2., 2., 2.]), cg[0][0].coords) @@ -81,7 +81,7 @@ def test_virtual_mapping_weights_mass(self): frame = Frame("test/data/martini3/four.gro") options = DummyOptions() options.virtual_map_center = "mass" - mapping = Mapping("test/data/martini3/four.map", options, itp="test/data/martini3/four.itp") + mapping = Mapping("test/data/martini3/four.map", options, itp_filename="test/data/martini3/four.itp") cg = mapping.apply(frame) np.testing.assert_allclose(np.array([3.0, 3.0, 3.0]), cg[0][2].coords) @@ -109,14 +109,14 @@ def test_mapping_weights_first(self): options = DummyOptions() options.map_center = "first" - mapping = Mapping("test/data/two.map", options, itp="test/data/two.itp") + mapping = Mapping("test/data/two.map", options, itp_filename="test/data/two.itp") cg = mapping.apply(frame) np.testing.assert_allclose(np.array([1., 1., 1.]), cg[0][0].coords) def test_mapping_itp_multi(self): mapping = Mapping("test/data/membrane/membrane.map", DummyOptions, - itp="test/data/membrane/membrane.top") + itp_filename="test/data/membrane/membrane.top") self.assertAlmostEqual( -1.2, mapping["POPE"][0].charge, delta=0.0001) self.assertAlmostEqual(0, mapping["POPG"][0].charge, delta=0.0001) From 9fb478233ddd8c305994030c3f60e68eb4f2bd03 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 6 Sep 2020 16:44:11 +0100 Subject: [PATCH 091/251] refactor: Update Mapping tests --- pycgtool/frame.py | 14 +++++----- pycgtool/mapping.py | 31 ++++++++++----------- test/test_mapping.py | 65 ++++++++++++++++++++++++++++---------------- 3 files changed, 62 insertions(+), 48 deletions(-) diff --git a/pycgtool/frame.py b/pycgtool/frame.py index 485e077..8c59f68 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -52,7 +52,7 @@ def __init__(self, except ValueError as exc: raise NonMatchingSystemError from exc - self._load_coords(self.frame_number) + self._load_trajectory_frame(self.frame_number) except OSError as exc: if 'no loader' in str(exc): @@ -63,13 +63,17 @@ def __init__(self, else: self._topology = mdtraj.Topology() - def _load_coords(self, frame_number) -> None: + def _load_trajectory_frame(self, frame_number) -> None: for atom in self._topology.atoms: atom.coords = self._trajectory.xyz[frame_number, atom.index] + self.time = self._trajectory.time[self.frame_number] + # TODO handle non-cubic boxes + self.unitcell_lengths = self._trajectory.unitcell_lengths[self.frame_number] + def next_frame(self) -> bool: try: - self._load_coords(self.frame_number + 1) + self._load_trajectory_frame(self.frame_number + 1) except IndexError: return False @@ -124,10 +128,6 @@ def add_atom(self, name: str, return self._topology.add_atom(name, element, residue) - @property - def box(self): - return self._trajectory.unitcell_lengths[self.frame_number] - def save(self, filename, **kwargs): self._trajectory.save(filename, **kwargs) diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index 5efa63d..c239410 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -345,38 +345,35 @@ def apply(self, frame: Trajectory, cg_frame: typing.Optional[Trajectory] = None) """ if cg_frame is None: # Frame needs initialising - # residues_to_map = (res for res in frame.residues if res.name in self._mappings) # cgframe = self._cg_frame_setup(residues_to_map) cg_frame = self._cg_frame_setup(frame.residues) + cg_frame.frame_number = frame.frame_number cg_frame.time = frame.time - cg_frame.number = frame.number - cg_frame.box = frame.box + cg_frame.unitcell_lengths = frame.unitcell_lengths - coord_func = calc_coords_weight if frame.box[0] * frame.box[1] * frame.box[2] else calc_coords_weight_nobox + coord_func = calc_coords_weight if np.all(frame.unitcell_lengths) else calc_coords_weight_nobox - for aares, cgres in zip(frame.yield_resname_in(self._mappings), cg_frame): - molmap = self._mappings[aares.name] + residues_to_map = (res for res in frame.residues if res.name in self._mappings) + for aa_res, cg_res in zip(residues_to_map, cg_frame.residues): + mol_map = self._mappings[aa_res.name] - virtual_beads= [] - virtual_bmap = [] - for i, (bead, bmap) in enumerate(zip(cgres, molmap)): + for bead, bmap in zip(cg_res.atoms, mol_map): if isinstance(bmap, VirtualMap): - virtual_beads.append(bead) - virtual_bmap.append(bmap) continue - ref_coords = aares[bmap[0]].coords + ref_coords = aa_res.atom(bmap[0]).coords if len(bmap) == 1: bead.coords = ref_coords continue - coords = np.asarray([aares[atom].coords for atom in bmap], dtype=np.float32) - bead.coords = coord_func(ref_coords, coords, cg_frame.box, bmap.weights) + coords = np.asarray([aa_res.atom(atom).coords for atom in bmap], dtype=np.float32) + bead.coords = coord_func(ref_coords, coords, cg_frame.unitcell_lengths, bmap.weights) - for bead, bmap in zip(virtual_beads, virtual_bmap): - coords = np.asarray([cgres[atom].coords for atom in bmap], dtype=np.float32) - bead.coords = coord_func(ref_coords, coords, cg_frame.box, bmap.weights) + for bead, bmap in zip(cg_res.atoms, mol_map): + if isinstance(bmap, VirtualMap): + coords = np.asarray([cg_res.atom(atom).coords for atom in bmap], dtype=np.float32) + bead.coords = coord_func(ref_coords, coords, cg_frame.unitcell_lengths, bmap.weights) return cg_frame diff --git a/test/test_mapping.py b/test/test_mapping.py index 0c9a0fd..426bd9a 100644 --- a/test/test_mapping.py +++ b/test/test_mapping.py @@ -35,9 +35,12 @@ def test_virtual_mapping_create(self): def test_mapping_apply(self): mapping = Mapping("test/data/water.map", DummyOptions) frame = Frame("test/data/water.gro") - cgframe = mapping.apply(frame) - self.assertEqual(len(frame), len(cgframe)) - cgframe.output("water-cg.gro", format="gro") + cg_frame = mapping.apply(frame) + + self.assertEqual(frame.natoms, cg_frame.natoms) + + cg_frame.output("water-cg.gro", format="gro") + self.assertTrue(filecmp.cmp("test/data/water-cg.gro", "water-cg.gro")) os.remove("water-cg.gro") @@ -45,28 +48,32 @@ def test_mapping_charges(self): mapping = Mapping("test/data/dppc.map", DummyOptions) self.assertEqual( 1, mapping["DPPC"][0].charge) self.assertEqual(-1, mapping["DPPC"][1].charge) - frame = Frame("test/data/dppc.gro") - cgframe = mapping.apply(frame) - self.assertEqual( 1, cgframe[0][0].charge) - self.assertEqual(-1, cgframe[0][1].charge) def test_mapping_pbc(self): - mapping = Mapping("test/data/water.map", DummyOptions) frame = Frame("test/data/pbcwater.gro") - cgframe = mapping.apply(frame) - np.testing.assert_allclose(frame[0][0].coords, cgframe[0][0].coords) + + mapping = Mapping("test/data/water.map", DummyOptions) + cg_frame = mapping.apply(frame) + + np.testing.assert_allclose(frame.atom(0).coords, cg_frame.atom(0).coords) def test_mapping_weights_geom(self): frame = Frame("test/data/two.gro") + mapping = Mapping("test/data/two.map", DummyOptions) - cg = mapping.apply(frame) - np.testing.assert_allclose(np.array([1.5, 1.5, 1.5]), cg[0][0].coords) + cg_frame = mapping.apply(frame) + + np.testing.assert_allclose(np.array([1.5, 1.5, 1.5]), + cg_frame.residue(0).atom(0).coords) def test_virtual_mapping_weights_geom(self): frame = Frame("test/data/martini3/four.gro") + mapping = Mapping("test/data/martini3/four.map", DummyOptions) - cg = mapping.apply(frame) - np.testing.assert_allclose(np.array([2.5, 2.5, 2.5]), cg[0][2].coords) + cg_frame = mapping.apply(frame) + + np.testing.assert_allclose(np.array([2.5, 2.5, 2.5]), + cg_frame.residue(0).atom(2).coords) def test_mapping_weights_mass(self): frame = Frame("test/data/two.gro") @@ -74,16 +81,21 @@ def test_mapping_weights_mass(self): options.map_center = "mass" mapping = Mapping("test/data/two.map", options, itp_filename="test/data/two.itp") - cg = mapping.apply(frame) - np.testing.assert_allclose(np.array([2., 2., 2.]), cg[0][0].coords) + cg_frame = mapping.apply(frame) + + np.testing.assert_allclose(np.array([2., 2., 2.]), + cg_frame.residue(0).atom(0).coords) def test_virtual_mapping_weights_mass(self): frame = Frame("test/data/martini3/four.gro") options = DummyOptions() options.virtual_map_center = "mass" + mapping = Mapping("test/data/martini3/four.map", options, itp_filename="test/data/martini3/four.itp") - cg = mapping.apply(frame) - np.testing.assert_allclose(np.array([3.0, 3.0, 3.0]), cg[0][2].coords) + cg_frame = mapping.apply(frame) + + np.testing.assert_allclose(np.array([3.0, 3.0, 3.0]), + cg_frame.residue(0).atom(2).coords) def test_mapping_weights_guess_mass(self): frame = Frame("test/data/two.gro") @@ -91,18 +103,21 @@ def test_mapping_weights_guess_mass(self): options.map_center = "mass" mapping = Mapping("test/data/two.map", options) - cg = mapping.apply(frame) + cg_frame = mapping.apply(frame) + np.testing.assert_allclose(np.array([1.922575, 1.922575, 1.922575], dtype=np.float32), - cg[0][0].coords, rtol=0.01) + cg_frame.residue(0).atom(2).coords, rtol=0.01) def test_virtual_mapping_weights_guess_mass(self): frame = Frame("test/data/martini3/four.gro") options = DummyOptions() options.virtual_map_center = "mass" + mapping = Mapping("test/data/martini3/four.map", options) - cg = mapping.apply(frame) + cg_frame = mapping.apply(frame) + np.testing.assert_allclose(np.array([2.83337, 2.83337, 2.83337], dtype=np.float32), - cg[0][2].coords, rtol=0.01) + cg_frame.residue(0).atom(2).coords, rtol=0.01) def test_mapping_weights_first(self): frame = Frame("test/data/two.gro") @@ -110,8 +125,10 @@ def test_mapping_weights_first(self): options.map_center = "first" mapping = Mapping("test/data/two.map", options, itp_filename="test/data/two.itp") - cg = mapping.apply(frame) - np.testing.assert_allclose(np.array([1., 1., 1.]), cg[0][0].coords) + cg_frame = mapping.apply(frame) + + np.testing.assert_allclose(np.array([1., 1., 1.]), + cg_frame.residue(0).atom(0).coords) def test_mapping_itp_multi(self): mapping = Mapping("test/data/membrane/membrane.map", From 2a96acd0406a7d1dd5861d28dc90834b61a9895a Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 6 Sep 2020 16:51:03 +0100 Subject: [PATCH 092/251] refactor: Rename Trajectory back to Frame --- pycgtool/frame.py | 203 +------------------------------------------ pycgtool/mapping.py | 6 +- test/test_frame.py | 6 +- test/test_mapping.py | 2 +- 4 files changed, 10 insertions(+), 207 deletions(-) diff --git a/pycgtool/frame.py b/pycgtool/frame.py index 8c59f68..0ffb408 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -11,9 +11,6 @@ import mdtraj import numpy as np -from .parsers.cfg import CFG -from .util import backup_file, file_write_lines - logger = logging.getLogger(__name__) np.seterr(all="raise") @@ -33,7 +30,7 @@ def __init__(self, msg=None): super(NonMatchingSystemError, self).__init__(msg) -class Trajectory: +class Frame: def __init__(self, topology_file: typing.Optional[str] = None, trajectory_file: typing.Optional[str] = None, @@ -67,9 +64,9 @@ def _load_trajectory_frame(self, frame_number) -> None: for atom in self._topology.atoms: atom.coords = self._trajectory.xyz[frame_number, atom.index] - self.time = self._trajectory.time[self.frame_number] # TODO handle non-cubic boxes - self.unitcell_lengths = self._trajectory.unitcell_lengths[self.frame_number] + self.unitcell_lengths = self._trajectory.unitcell_lengths[frame_number] + self.time = self._trajectory.time[frame_number] def next_frame(self) -> bool: try: @@ -130,197 +127,3 @@ def add_atom(self, name: str, def save(self, filename, **kwargs): self._trajectory.save(filename, **kwargs) - -class Frame: - """ - Hold Atom data separated into Residues - """ - def __init__(self, gro=None, xtc=None, itp=None, frame_start=0, xtc_reader="simpletraj"): - """ - Return Frame instance having read Residues and Atoms from GRO if provided - - :param gro: GROMACS GRO file to read initial frame and extract residues - :param xtc: GROMACS XTC file to read subsequent frames - :param itp: GROMACS ITP file to read masses and charges - :return: Frame instance - """ - self.name = "" - self.residues = [] - self.number = frame_start - 1 - self.time = 0 - self.numframes = 0 - self.natoms = 0 - self.box = np.zeros(3, dtype=np.float32) - - self._xtc_buffer = None - - if gro is not None: - from .framereader import get_frame_reader - self._trajreader = get_frame_reader(gro, traj=xtc, frame_start=frame_start) - - self._trajreader.initialise_frame(self) - - if self._trajreader.num_atoms != self.natoms: - raise AssertionError("Number of atoms does not match between gro and xtc files.") - self.numframes += self._trajreader.num_frames - - if itp is not None: - self._parse_itp(itp) - - - @classmethod - def instance_from_reader(cls, reader): - """ - Return Frame instance initialised from existing FrameReader object - - :param FrameReader reader: FrameReader object - :return: Frame instance - """ - obj = cls() - obj._trajreader = reader - obj._trajreader.initialise_frame(obj) - return obj - - def __len__(self): - return len(self.residues) - - def __iter__(self): - return iter(self.residues) - - def __getitem__(self, item): - return self.residues[item] - - def __repr__(self): - rep = self.name + "\n" - atoms = [] - for res in self.residues: - for atom in res: - atoms.append(repr(atom)) - rep += "\n".join(atoms) - return rep - - def yield_resname_in(self, container): - for res in self: - if res.name in container: - yield res - - def next_frame(self): - """ - Read next frame from input XTC. - - :return: True if successful else False - """ - result = self._trajreader.read_next(self) - if result: - self.number += 1 - return result - - def write_xtc(self, filename): - """ - Write frame to output XTC file. - - :param filename: XTC filename to write to - """ - if self._xtc_buffer is None: - try: - import mdtraj - except ImportError as e: - if "scipy" in repr(e): - e.msg = "XTC output with MDTraj also requires Scipy" - else: - e.msg = "XTC output requires the module MDTraj (and probably Scipy)" - raise - - backup_file(filename) - self._xtc_buffer = mdtraj.formats.XTCTrajectoryFile(str(filename), mode="w") - - xyz = np.ndarray((1, self.natoms, 3), dtype=np.float32) - i = 0 - for residue in self.residues: - for atom in residue.atoms: - xyz[0][i] = atom.coords - i += 1 - - time = np.array([self.time], dtype=np.float32) - step = np.array([self.number], dtype=np.int32) - - box = np.zeros((1, 3, 3), dtype=np.float32) - for i in range(3): - box[0][i][i] = self.box[i] - - self._xtc_buffer.write(xyz, time=time, step=step, box=box) - - def _parse_itp(self, filename): - """ - Parse a GROMACS ITP file to extract atom charges/masses. - - Optional but requires that ITP contains only a single residue. - - :param filename: Filename of GROMACS ITP to read - """ - # TODO replace with actual ITP parser - with CFG(filename) as itp: - for molecule in itp: - itpres = Residue(itp[molecule]) - for line in itp[molecule]["atoms"]: - atom = Atom(num=int(line[0]) - 1, type=line[1], name=line[4], charge=float(line[6]), mass=float(line[7])) - itpres.add_atom(atom) - - for res in self.residues: - if res.name == itpres.name: - for atom, itpatom in zip(res, itpres): - atom.add_missing_data(itpatom) - - def output(self, filename, format="gro"): - """ - Write coordinates from Frame to file. - - :param filename: Name of file to write to - :param format: Format to write e.g. 'gro', 'lammps' - """ - outputs = {"gro": self._get_gro_lines, - "lammps": self._get_lammps_data_lines} - try: - lines = outputs[format]() - file_write_lines(filename, lines) - except KeyError: - print("ERROR: Invalid output format {0}, coordinates will not be output.".format(format)) - - def _get_lammps_data_lines(self): - """ - Return lines of LAMMPS DATA file. - - :return List[str]: Lines of DATA file containing current coordinates - - """ - raise NotImplementedError("LAMMPS Data output has not yet been implemented.") - - def _get_gro_lines(self): - """ - Return lines of GRO file. - - :return List[str]: Lines of GRO file containing current coordinates - """ - ret_lines = [ - self.name, - "{0:5d}".format(self.natoms) - ] - - i = 1 - format_string = "{0:5d}{1:5s}{2:>5s}{3:5d}{4:8.3f}{5:8.3f}{6:8.3f}" - for res in self.residues: - for atom in res: - ret_lines.append(format_string.format(res.num, res.name, atom.name, i, *atom.coords)) - i += 1 - - ret_lines.append("{0:10.5f}{1:10.5f}{2:10.5f}".format(*self.box)) - - return ret_lines - - def add_residue(self, residue): - """ - Add a Residue to this Frame - - :param residue: Residue to add - """ - self.residues.append(residue) diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index c239410..38c210e 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -13,7 +13,7 @@ import mdtraj -from .frame import Trajectory +from .frame import Frame from .parsers import CFG, ITP from .util import dir_up @@ -313,7 +313,7 @@ def _cg_frame_setup( :param aa_residues: Iterable of atomistic residues to map from :return: New CG Frame instance """ - cg_frame = Trajectory() + cg_frame = Frame() missing_mappings = set() for aa_res in aa_residues: @@ -335,7 +335,7 @@ def _cg_frame_setup( return cg_frame - def apply(self, frame: Trajectory, cg_frame: typing.Optional[Trajectory] = None): + def apply(self, frame: Frame, cg_frame: typing.Optional[Frame] = None): """ Apply the AA->CG mapping to an atomistic Frame. diff --git a/test/test_frame.py b/test/test_frame.py index 65a8ebd..ad78f40 100644 --- a/test/test_frame.py +++ b/test/test_frame.py @@ -5,7 +5,7 @@ import numpy as np from pycgtool.frame import NonMatchingSystemError, UnsupportedFormatException -from pycgtool.frame import Trajectory as Frame +from pycgtool.frame import Frame def try_remove(filename) -> None: @@ -37,7 +37,7 @@ def check_reference_frame(self, frame): box_vectors = np.array([1.89868, 1.89868, 1.89868]) np.testing.assert_allclose(atom0_coords, frame.atom(0).coords) - np.testing.assert_allclose(box_vectors, frame.box, + np.testing.assert_allclose(box_vectors, frame.unitcell_lengths, rtol=1e-4) # PDB files are f9.3 def check_reference_trajectory(self, frame): @@ -52,7 +52,7 @@ def check_reference_trajectory(self, frame): for _, (atom0_coords, box_vectors) in enumerate( zip(atom0_coords_array, box_vectors_array)): np.testing.assert_allclose(atom0_coords, frame.atom(0).coords) - np.testing.assert_allclose(box_vectors, frame.box, + np.testing.assert_allclose(box_vectors, frame.unitcell_lengths, rtol=1e-4) # PDB files are f9.3 frame.next_frame() diff --git a/test/test_mapping.py b/test/test_mapping.py index 426bd9a..bff6cbd 100644 --- a/test/test_mapping.py +++ b/test/test_mapping.py @@ -5,7 +5,7 @@ import numpy as np from pycgtool.mapping import Mapping, VirtualMap -from pycgtool.frame import Trajectory as Frame +from pycgtool.frame import Frame class DummyOptions: From c44f62171a5d9b37b591736f3869e892e3d49a32 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 6 Sep 2020 21:26:37 +0100 Subject: [PATCH 093/251] fix: Fix error when reading zero size box --- pycgtool/frame.py | 7 ++++++- test/test_frame.py | 4 ++++ 2 files changed, 10 insertions(+), 1 deletion(-) diff --git a/pycgtool/frame.py b/pycgtool/frame.py index 0ffb408..572e642 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -65,7 +65,12 @@ def _load_trajectory_frame(self, frame_number) -> None: atom.coords = self._trajectory.xyz[frame_number, atom.index] # TODO handle non-cubic boxes - self.unitcell_lengths = self._trajectory.unitcell_lengths[frame_number] + try: + self.unitcell_lengths = self._trajectory.unitcell_lengths[frame_number] + + except TypeError: + self.unitcell_lengths = None + self.time = self._trajectory.time[frame_number] def next_frame(self) -> bool: diff --git a/test/test_frame.py b/test/test_frame.py index ad78f40..fd340dd 100644 --- a/test/test_frame.py +++ b/test/test_frame.py @@ -75,6 +75,10 @@ def test_frame_read_pdb(self): self.check_reference_frame(frame) + def test_frame_read_zero_box(self): + frame = Frame('test/data/polyethene.gro') + self.assertIsNone(frame.unitcell_lengths) + def test_frame_any_read_unsupported(self): with self.assertRaises(UnsupportedFormatException): _ = Frame('test/data/dppc.map') From 69949934801986578e52a73e3da0e18dd546be2f Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 6 Sep 2020 21:38:54 +0100 Subject: [PATCH 094/251] fix: Fix err in file comparison when diff lengths --- pycgtool/util.py | 52 +++++++++++++++++++++++++++--------------------- 1 file changed, 29 insertions(+), 23 deletions(-) diff --git a/pycgtool/util.py b/pycgtool/util.py index db7ebc3..94bc529 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -2,16 +2,16 @@ This module contains some general purpose utility functions used in PyCGTOOL. """ -import os -import itertools -import random -import math +from collections import namedtuple import filecmp +import functools +import itertools import logging +import math +import os +import random import re -import functools - -from collections import namedtuple +import typing import numpy as np @@ -353,6 +353,20 @@ def cmp_file_whitespace_float(ref_filename, test_filename, rtol=0.01, verbose=Fa return cmp_whitespace_float(ref_lines, test_lines, rtol=rtol, verbose=verbose) +def number_or_string(string: str) -> typing.Union[float, int, str]: + """Convert string into an int or float if possible.""" + try: + as_float = float(string) + as_int = int(as_float) + if as_int == as_float: + return as_int + + return as_float + + except ValueError: + return string + + def cmp_whitespace_float(ref_lines, test_lines, rtol=0.01, verbose=False): """ Compare two iterables of lines ignoring spacing on a line and using a tolerance on floats @@ -363,26 +377,19 @@ def cmp_whitespace_float(ref_lines, test_lines, rtol=0.01, verbose=False): :param bool verbose: Print failing lines :return: True if all lines are the same, else False """ - def number_or_string(string): - try: - as_float = float(string) - as_int = int(as_float) - if as_int == as_float: - return as_int - return as_float - except ValueError: - return string - diff_lines = [] for i, (ref_line, test_line) in enumerate(itertools.zip_longest(ref_lines, test_lines)): # Shortcut trivial comparisons if ref_line is None or test_line is None: diff_lines.append((i, ref_line, test_line)) + continue + if ref_line == test_line: continue ref_toks = ref_line.split() test_toks = test_line.split() + if len(ref_toks) != len(test_toks): diff_lines.append((i, ref_line, test_line)) @@ -397,11 +404,11 @@ def number_or_string(string): diff_lines.append((i, ref_line, test_line)) if verbose and diff_lines: - print("Lines fail comparison:") - for i, ref_line, test_line in diff_lines: - print("Line {}".format(i)) - print("Ref: {0}".format(ref_line)) - print("Test: {0}".format(test_line)) + print("Lines fail comparison:") + for i, ref_line, test_line in diff_lines: + print("Line {}".format(i)) + print("Ref: {0}".format(ref_line)) + print("Test: {0}".format(test_line)) return len(diff_lines) == 0 @@ -609,4 +616,3 @@ def any_starts_with(iterable, char): return iterable.startswith(char) else: return any(map(recurse, iterable)) - From 08c755edf96c2d5d6ed6d07264726b5a1e02dd3f Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 6 Sep 2020 22:16:42 +0100 Subject: [PATCH 095/251] refactor: Update BondSet for MDTraj --- pycgtool/bondset.py | 34 ++++++++++++------ test/test_bondset.py | 86 +++++++++++++++++--------------------------- 2 files changed, 56 insertions(+), 64 deletions(-) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index d23d095..9a2acfa 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -414,19 +414,33 @@ def apply(self, frame): :param frame: Frame from which to calculate values """ + # TODO: Clean these bond calculation functions def calc_length(atoms): - vec = dist_with_pbc(atoms[0].coords, atoms[1].coords, frame.box) + if frame.unitcell_lengths is None: + vec = atoms[0].coords - atoms[1].coords + else: + vec = dist_with_pbc(atoms[0].coords, atoms[1].coords, frame.unitcell_lengths) + return vector_len(vec) def calc_angle(atoms): - veca = dist_with_pbc(atoms[0].coords, atoms[1].coords, frame.box) - vecb = dist_with_pbc(atoms[1].coords, atoms[2].coords, frame.box) + if frame.unitcell_lengths is None: + veca = atoms[0].coords - atoms[1].coords + vecb = atoms[1].coords - atoms[2].coords + else: + veca = dist_with_pbc(atoms[0].coords, atoms[1].coords, frame.unitcell_lengths) + vecb = dist_with_pbc(atoms[1].coords, atoms[2].coords, frame.unitcell_lengths) return math.pi - vector_angle(veca, vecb) def calc_dihedral(atoms): - veca = dist_with_pbc(atoms[0].coords, atoms[1].coords, frame.box) - vecb = dist_with_pbc(atoms[1].coords, atoms[2].coords, frame.box) - vecc = dist_with_pbc(atoms[2].coords, atoms[3].coords, frame.box) + if frame.unitcell_lengths is None: + veca = atoms[0].coords - atoms[1].coords + vecb = atoms[1].coords - atoms[2].coords + vecc = atoms[2].coords - atoms[3].coords + else: + veca = dist_with_pbc(atoms[0].coords, atoms[1].coords, frame.unitcell_lengths) + vecb = dist_with_pbc(atoms[1].coords, atoms[2].coords, frame.unitcell_lengths) + vecc = dist_with_pbc(atoms[2].coords, atoms[3].coords, frame.unitcell_lengths) c1 = vector_cross(veca, vecb) c2 = vector_cross(vecb, vecc) @@ -436,7 +450,7 @@ def calc_dihedral(atoms): 3: calc_angle, 4: calc_dihedral} - for prev_res, res, next_res in sliding(frame): + for prev_res, res, next_res in sliding(frame.residues): try: mol_meas = self._molecules[res.name] except KeyError: @@ -449,11 +463,11 @@ def calc_dihedral(atoms): for bond in mol_meas: try: # TODO tidy this - atoms = [adj_res.get(name[0], res)[name.lstrip("-+")] for name in bond.atoms] + atoms = [adj_res.get(name[0], res).atom(name.lstrip("-+")) for name in bond.atoms] val = calc[len(atoms)](atoms) bond.values.append(val) - except (NotImplementedError, TypeError): - # TypeError is raised when residues on end of chain calc bond to next + except (NotImplementedError, AttributeError): + # AttributeError is raised when residues on end of chain calc bond to next pass except ZeroDivisionError as e: e.args = ("Zero division in calculation of <{0}>".format(" ".join(bond.atoms)),) diff --git a/test/test_bondset.py b/test/test_bondset.py index c2e53cd..5a33bbf 100644 --- a/test/test_bondset.py +++ b/test/test_bondset.py @@ -9,12 +9,6 @@ from pycgtool.mapping import Mapping from pycgtool.util import cmp_file_whitespace_float -try: - import mdtraj - mdtraj_present = True -except ImportError: - mdtraj_present = False - class DummyOptions: constr_threshold = 100000 @@ -70,6 +64,7 @@ def test_bondset_apply(self): measure = BondSet("test/data/sugar.bnd", DummyOptions) frame = Frame("test/data/sugar-cg.gro") measure.apply(frame) + # First six are bond lengths self.assertEqual(1, len(measure["ALLA"][0].values)) self.assertAlmostEqual(0.2225376, measure["ALLA"][0].values[0], @@ -105,14 +100,14 @@ def support_check_mean_fc(self, mol_bonds, fc_column_number): delta=abs(ref[i][fc_column_number] * accuracy)) def test_bondset_boltzmann_invert(self): - measure = BondSet("test/data/sugar.bnd", DummyOptions) - frame = Frame("test/data/sugar.gro", xtc="test/data/sugar.xtc") - mapping = Mapping("test/data/sugar.map", DummyOptions) + measure = BondSet('test/data/sugar.bnd', DummyOptions) + frame = Frame('test/data/sugar.gro', 'test/data/sugar.xtc') + mapping = Mapping('test/data/sugar.map', DummyOptions) - cgframe = mapping.apply(frame) + cg_frame = mapping.apply(frame) while frame.next_frame(): - cgframe = mapping.apply(frame, cgframe=cgframe) - measure.apply(cgframe) + cg_frame = mapping.apply(frame, cg_frame=cg_frame) + measure.apply(cg_frame) measure.boltzmann_invert() self.support_check_mean_fc(measure["ALLA"], 1) @@ -121,14 +116,14 @@ def test_bondset_boltzmann_invert_default_fc(self): class DefaultOptions(DummyOptions): default_fc = True - measure = BondSet("test/data/sugar.bnd", DefaultOptions) - frame = Frame("test/data/sugar.gro", xtc="test/data/sugar.xtc") - mapping = Mapping("test/data/sugar.map", DefaultOptions) + measure = BondSet('test/data/sugar.bnd', DefaultOptions) + frame = Frame('test/data/sugar.gro', 'test/data/sugar.xtc') + mapping = Mapping('test/data/sugar.map', DefaultOptions) - cgframe = mapping.apply(frame) + cg_frame = mapping.apply(frame) while frame.next_frame(): - cgframe = mapping.apply(frame, cgframe=cgframe) - measure.apply(cgframe) + cg_frame = mapping.apply(frame, cg_frame=cg_frame) + measure.apply(cg_frame) measure.boltzmann_invert() self.support_check_mean_fc(measure["ALLA"], 2) @@ -139,36 +134,18 @@ class FuncFormOptions(DummyOptions): angle_form = "MartiniDefaultAngle" dihedral_form = "MartiniDefaultDihedral" - measure = BondSet("test/data/sugar.bnd", FuncFormOptions) - frame = Frame("test/data/sugar.gro", xtc="test/data/sugar.xtc") - mapping = Mapping("test/data/sugar.map", DummyOptions) + measure = BondSet('test/data/sugar.bnd', FuncFormOptions) + frame = Frame('test/data/sugar.gro', 'test/data/sugar.xtc') + mapping = Mapping('test/data/sugar.map', DummyOptions) - cgframe = mapping.apply(frame) + cg_frame = mapping.apply(frame) while frame.next_frame(): - cgframe = mapping.apply(frame, cgframe=cgframe) - measure.apply(cgframe) + cg_frame = mapping.apply(frame, cg_frame=cg_frame) + measure.apply(cg_frame) measure.boltzmann_invert() self.support_check_mean_fc(measure["ALLA"], 2) - @unittest.skipIf(not mdtraj_present, "MDTRAJ or Scipy not present") - def test_bondset_boltzmann_invert_mdtraj(self): - logging.disable(logging.WARNING) - frame = Frame("test/data/sugar.gro", xtc="test/data/sugar.xtc", - xtc_reader="mdtraj") - logging.disable(logging.NOTSET) - - measure = BondSet("test/data/sugar.bnd", DummyOptions) - mapping = Mapping("test/data/sugar.map", DummyOptions) - - cgframe = mapping.apply(frame) - while frame.next_frame(): - cgframe = mapping.apply(frame, cgframe=cgframe) - measure.apply(cgframe) - - measure.boltzmann_invert() - self.support_check_mean_fc(measure["ALLA"], 1) - def test_bondset_polymer(self): bondset = BondSet("test/data/polyethene.bnd", DummyOptions) frame = Frame("test/data/polyethene.gro") @@ -188,19 +165,20 @@ def test_bondset_pbc(self): frame = Frame("test/data/pbcpolyethene.gro") bondset.apply(frame) bondset.boltzmann_invert() + for bond in bondset.get_bond_lengths("ETH", True): self.assertAlmostEqual(1., bond.eqm) self.assertEqual(float("inf"), bond.fconst) def test_full_itp_sugar(self): - measure = BondSet("test/data/sugar.bnd", DummyOptions) - frame = Frame("test/data/sugar.gro", xtc="test/data/sugar.xtc") - mapping = Mapping("test/data/sugar.map", DummyOptions) - cgframe = mapping.apply(frame) + measure = BondSet('test/data/sugar.bnd', DummyOptions) + frame = Frame('test/data/sugar.gro', 'test/data/sugar.xtc') + mapping = Mapping('test/data/sugar.map', DummyOptions) + cg_frame = mapping.apply(frame) while frame.next_frame(): - cgframe = mapping.apply(frame, cgframe=cgframe) - measure.apply(cgframe) + cg_frame = mapping.apply(frame, cg_frame=cg_frame) + measure.apply(cg_frame) measure.boltzmann_invert() @@ -216,14 +194,14 @@ def test_duplicate_atoms_in_bond(self): bondset = BondSet("test/data/duplicate_atoms.bnd", DummyOptions) def test_dump_bonds(self): - measure = BondSet("test/data/sugar.bnd", DummyOptions) - frame = Frame("test/data/sugar.gro", xtc="test/data/sugar.xtc") - mapping = Mapping("test/data/sugar.map", DummyOptions) - cgframe = mapping.apply(frame) + measure = BondSet('test/data/sugar.bnd', DummyOptions) + frame = Frame('test/data/sugar.gro', 'test/data/sugar.xtc') + mapping = Mapping('test/data/sugar.map', DummyOptions) + cg_frame = mapping.apply(frame) while frame.next_frame(): - cgframe = mapping.apply(frame, cgframe=cgframe) - measure.apply(cgframe) + cg_frame = mapping.apply(frame, cg_frame=cg_frame) + measure.apply(cg_frame) measure.boltzmann_invert() From 8d7d06f9e90ca5cbceadc29630e8d8208829eff3 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 6 Sep 2020 22:20:38 +0100 Subject: [PATCH 096/251] fix: Fix failing bond dump test Have fixed bug where topology file is extra frame So now have right number of frames --- test/data/ALLA_angle.dat | 1 - test/data/ALLA_dihedral.dat | 1 - test/data/ALLA_length.dat | 1 - test/test_bondset.py | 1 + 4 files changed, 1 insertion(+), 3 deletions(-) diff --git a/test/data/ALLA_angle.dat b/test/data/ALLA_angle.dat index 2377679..b9373e3 100644 --- a/test/data/ALLA_angle.dat +++ b/test/data/ALLA_angle.dat @@ -1,4 +1,3 @@ - 76.98026 115.93467 109.40350 84.42555 149.74403 99.25974 75.62878 105.42109 112.14338 86.37606 151.96346 98.40435 70.50335 118.14827 105.66918 81.15248 141.43194 98.30403 72.32151 108.59754 102.13610 81.32983 136.97937 100.53963 diff --git a/test/data/ALLA_dihedral.dat b/test/data/ALLA_dihedral.dat index 17b1490..1f4c607 100644 --- a/test/data/ALLA_dihedral.dat +++ b/test/data/ALLA_dihedral.dat @@ -1,4 +1,3 @@ - -89.31681 69.88266 -21.05427 48.02875 -85.66290 70.24580 -91.81113 61.05650 -11.32543 19.11601 -66.34562 79.30622 -87.05310 64.13723 -22.63566 63.22050 -113.76881 79.77667 -92.95923 80.47081 -36.67586 64.77585 -103.74678 81.32415 diff --git a/test/data/ALLA_length.dat b/test/data/ALLA_length.dat index feda669..8e274dd 100644 --- a/test/data/ALLA_length.dat +++ b/test/data/ALLA_length.dat @@ -1,4 +1,3 @@ - 0.22245 0.21698 0.22317 0.23938 0.21491 0.17919 0.22059 0.22995 0.22340 0.24769 0.20332 0.18244 0.22797 0.22891 0.21400 0.27068 0.19397 0.17786 0.22373 0.22296 0.22406 0.27081 0.20685 0.17819 diff --git a/test/test_bondset.py b/test/test_bondset.py index 5a33bbf..c3ab8a5 100644 --- a/test/test_bondset.py +++ b/test/test_bondset.py @@ -211,6 +211,7 @@ def test_dump_bonds(self): for filename in filenames: self.assertTrue(cmp_file_whitespace_float(os.path.join("test/data", filename), filename, rtol=0.008, verbose=True)) + os.remove(filename) def test_get_lines_for_bond_dump(self): expected = [ From 2d361200bfd41027a357c20f7459ca1c3a6d1d97 Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 7 Sep 2020 22:04:47 +0100 Subject: [PATCH 097/251] refactor: Re-add trajectory writing to Frame class --- pycgtool/frame.py | 30 +- pycgtool/mapping.py | 3 + test/data/water-cg.gro | 448 +++++++------- test/data/water.gro | 1332 ++++++++++++++++++++-------------------- test/data/water.map | 4 +- test/test_mapping.py | 16 +- 6 files changed, 926 insertions(+), 907 deletions(-) diff --git a/pycgtool/frame.py b/pycgtool/frame.py index 572e642..e76e96b 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -45,18 +45,18 @@ def __init__(self, if trajectory_file: try: self._trajectory = mdtraj.load(trajectory_file, top=self._topology) - + except ValueError as exc: raise NonMatchingSystemError from exc self._load_trajectory_frame(self.frame_number) - + except OSError as exc: if 'no loader' in str(exc): raise UnsupportedFormatException from exc - + raise - + else: self._topology = mdtraj.Topology() @@ -67,16 +67,18 @@ def _load_trajectory_frame(self, frame_number) -> None: # TODO handle non-cubic boxes try: self.unitcell_lengths = self._trajectory.unitcell_lengths[frame_number] - + self.unitcell_angles = self._trajectory.unitcell_angles[frame_number] + except TypeError: self.unitcell_lengths = None + self.unitcell_angles = None self.time = self._trajectory.time[frame_number] def next_frame(self) -> bool: try: self._load_trajectory_frame(self.frame_number + 1) - + except IndexError: return False @@ -116,7 +118,7 @@ def add_residue(self, if chain is None: try: chain = self._topology.chain(0) - + except IndexError: chain = self._topology.add_chain() @@ -132,3 +134,17 @@ def add_atom(self, name: str, def save(self, filename, **kwargs): self._trajectory.save(filename, **kwargs) + + def add_frame_to_trajectory(self) -> None: + xyz = np.array([atom.coords for atom in self._topology.atoms]) + new_frame = mdtraj.Trajectory(xyz, + topology=self._topology, + time=self.time, + unitcell_lengths=self.unitcell_lengths, + unitcell_angles=self.unitcell_angles) + + if hasattr(self, '_trajectory'): + self._trajectory += new_frame + + else: + self._trajectory = new_frame diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index 38c210e..212e29e 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -351,6 +351,7 @@ def apply(self, frame: Frame, cg_frame: typing.Optional[Frame] = None): cg_frame.frame_number = frame.frame_number cg_frame.time = frame.time cg_frame.unitcell_lengths = frame.unitcell_lengths + cg_frame.unitcell_angles = frame.unitcell_angles coord_func = calc_coords_weight if np.all(frame.unitcell_lengths) else calc_coords_weight_nobox @@ -375,6 +376,8 @@ def apply(self, frame: Frame, cg_frame: typing.Optional[Frame] = None): coords = np.asarray([cg_res.atom(atom).coords for atom in bmap], dtype=np.float32) bead.coords = coord_func(ref_coords, coords, cg_frame.unitcell_lengths, bmap.weights) + cg_frame.add_frame_to_trajectory() + return cg_frame diff --git a/test/data/water-cg.gro b/test/data/water-cg.gro index db53393..ab53431 100644 --- a/test/data/water-cg.gro +++ b/test/data/water-cg.gro @@ -1,224 +1,224 @@ -Water - 221 - 1SOL W 1 0.716 1.300 1.198 - 2SOL W 2 0.681 0.283 0.408 - 3SOL W 3 1.464 0.059 0.501 - 4SOL W 4 0.161 1.353 -0.019 - 5SOL W 5 0.959 0.155 0.241 - 6SOL W 6 0.501 1.870 0.471 - 7SOL W 7 1.806 0.612 1.024 - 8SOL W 8 0.892 1.694 0.882 - 9SOL W 9 0.419 1.496 0.596 - 10SOL W 10 0.913 -0.009 1.529 - 11SOL W 11 0.566 0.182 1.814 - 12SOL W 12 0.848 1.600 1.166 - 13SOL W 13 1.123 0.457 1.656 - 14SOL W 14 0.545 1.870 1.140 - 15SOL W 15 1.330 0.225 1.235 - 16SOL W 16 1.835 1.272 0.155 - 17SOL W 17 0.105 0.083 0.838 - 18SOL W 18 1.315 0.491 1.215 - 19SOL W 19 1.482 0.667 1.814 - 20SOL W 20 1.421 0.912 1.145 - 21SOL W 21 0.886 1.171 0.917 - 22SOL W 22 1.685 1.764 1.014 - 23SOL W 23 0.320 0.852 0.866 - 24SOL W 24 1.733 0.679 1.604 - 25SOL W 25 1.635 1.804 1.709 - 26SOL W 26 1.565 0.569 0.313 - 27SOL W 27 0.883 1.052 1.827 - 28SOL W 28 1.905 1.261 1.662 - 29SOL W 29 1.280 1.131 1.038 - 30SOL W 30 0.884 0.402 1.537 - 31SOL W 31 0.294 1.043 0.331 - 32SOL W 32 0.328 0.626 0.607 - 33SOL W 33 0.235 0.128 1.614 - 34SOL W 34 1.155 1.147 1.763 - 35SOL W 35 0.866 0.922 0.821 - 36SOL W 36 0.717 1.179 0.154 - 37SOL W 37 0.332 1.715 1.220 - 38SOL W 38 1.676 0.936 1.844 - 39SOL W 39 0.918 0.149 1.301 - 40SOL W 40 0.828 0.706 1.540 - 41SOL W 41 0.151 1.094 1.086 - 42SOL W 42 0.808 0.827 0.076 - 43SOL W 43 0.936 0.428 0.359 - 44SOL W 44 1.066 1.510 1.745 - 45SOL W 45 0.763 1.257 1.642 - 46SOL W 46 0.176 0.662 1.012 - 47SOL W 47 1.772 0.861 0.434 - 48SOL W 48 1.086 0.588 0.699 - 49SOL W 49 1.111 1.777 1.262 - 50SOL W 50 0.740 1.853 0.300 - 51SOL W 51 0.982 1.472 0.250 - 52SOL W 52 0.464 0.611 0.172 - 53SOL W 53 1.013 0.073 0.794 - 54SOL W 54 0.001 1.715 1.521 - 55SOL W 55 1.525 1.611 1.530 - 56SOL W 56 1.398 1.765 1.285 - 57SOL W 57 1.142 1.005 1.454 - 58SOL W 58 1.446 0.597 0.964 - 59SOL W 59 1.709 0.157 0.413 - 60SOL W 60 0.521 1.348 1.756 - 61SOL W 61 1.440 0.370 0.417 - 62SOL W 62 0.535 1.742 0.747 - 63SOL W 63 1.137 1.255 0.161 - 64SOL W 64 1.023 0.747 0.975 - 65SOL W 65 1.481 0.069 1.033 - 66SOL W 66 1.363 1.335 1.685 - 67SOL W 67 0.089 0.315 0.246 - 68SOL W 68 1.477 0.430 1.458 - 69SOL W 69 0.354 1.525 0.155 - 70SOL W 70 1.542 0.010 0.743 - 71SOL W 71 1.191 0.688 1.819 - 72SOL W 72 1.851 1.010 0.812 - 73SOL W 73 1.268 0.236 0.261 - 74SOL W 74 0.158 0.402 1.399 - 75SOL W 75 1.266 0.801 0.763 - 76SOL W 76 0.084 1.624 0.233 - 77SOL W 77 0.191 0.224 1.067 - 78SOL W 78 1.434 1.478 0.463 - 79SOL W 79 0.478 1.271 0.296 - 80SOL W 80 0.131 1.586 1.736 - 81SOL W 81 0.372 0.456 0.911 - 82SOL W 82 1.413 1.249 0.301 - 83SOL W 83 0.982 0.529 0.084 - 84SOL W 84 1.595 0.526 1.186 - 85SOL W 85 0.651 0.094 1.530 - 86SOL W 86 1.779 0.369 0.509 - 87SOL W 87 0.424 0.702 1.740 - 88SOL W 88 1.429 1.008 1.527 - 89SOL W 89 0.330 0.136 0.080 - 90SOL W 90 0.530 0.564 1.424 - 91SOL W 91 1.565 0.873 0.891 - 92SOL W 92 1.845 1.444 0.670 - 93SOL W 93 1.542 1.030 0.373 - 94SOL W 94 0.970 0.958 0.563 - 95SOL W 95 1.457 1.273 1.438 - 96SOL W 96 1.502 0.728 0.528 - 97SOL W 97 1.510 0.185 1.647 - 98SOL W 98 0.554 0.872 1.595 - 99SOL W 99 1.670 1.710 0.286 - 100SOL W 100 0.354 1.244 0.675 - 101SOL W 101 0.360 0.251 0.367 - 102SOL W 102 0.904 0.170 0.525 - 103SOL W 103 0.647 0.203 1.273 - 104SOL W 104 0.517 1.795 0.133 - 105SOL W 105 0.142 1.704 0.845 - 106SOL W 106 1.504 0.806 0.163 - 107SOL W 107 1.843 0.041 0.183 - 108SOL W 108 1.317 1.637 1.067 - 109SOL W 109 0.052 1.654 1.109 - 110SOL W 110 1.794 1.448 0.353 - 111SOL W 111 0.094 0.999 1.533 - 112SOL W 112 1.665 1.494 1.076 - 113SOL W 113 1.788 0.320 1.819 - 114SOL W 114 1.172 0.130 0.581 - 115SOL W 115 1.221 1.857 0.377 - 116SOL W 116 0.074 1.419 0.905 - 117SOL W 117 0.630 1.213 0.790 - 118SOL W 118 0.288 0.410 1.622 - 119SOL W 119 1.823 0.542 0.247 - 120SOL W 120 1.076 0.957 1.193 - 121SOL W 121 1.824 1.219 1.013 - 122SOL W 122 -0.020 1.111 0.354 - 123SOL W 123 0.054 0.127 0.565 - 124SOL W 124 1.172 1.430 0.483 - 125SOL W 125 0.039 0.814 1.741 - 126SOL W 126 1.836 0.583 1.369 - 127SOL W 127 0.694 0.578 0.009 - 128SOL W 128 1.924 1.214 1.299 - 129SOL W 129 1.810 0.329 1.092 - 130SOL W 130 0.384 1.182 0.045 - 131SOL W 131 1.773 0.251 0.835 - 132SOL W 132 0.331 1.278 0.965 - 133SOL W 133 1.163 1.141 0.419 - 134SOL W 134 1.314 1.679 1.714 - 135SOL W 135 0.920 1.578 0.504 - 136SOL W 136 1.478 0.707 1.501 - 137SOL W 137 1.658 1.313 0.544 - 138SOL W 138 0.286 0.605 1.284 - 139SOL W 139 0.088 0.147 1.859 - 140SOL W 140 0.596 0.443 1.710 - 141SOL W 141 1.149 1.574 0.811 - 142SOL W 142 1.301 0.195 0.833 - 143SOL W 143 0.607 1.473 0.416 - 144SOL W 144 1.741 0.563 1.898 - 145SOL W 145 0.630 0.583 0.848 - 146SOL W 146 0.289 1.782 1.548 - 147SOL W 147 0.784 1.443 0.727 - 148SOL W 148 0.815 0.317 1.089 - 149SOL W 149 0.035 0.567 0.504 - 150SOL W 150 0.473 1.452 1.171 - 151SOL W 151 0.728 0.880 0.518 - 152SOL W 152 1.564 1.283 0.088 - 153SOL W 153 1.063 1.313 1.538 - 154SOL W 154 0.110 1.127 0.614 - 155SOL W 155 0.469 0.986 0.617 - 156SOL W 156 1.234 1.260 1.258 - 157SOL W 157 1.551 1.175 1.163 - 158SOL W 158 1.141 0.301 0.038 - 159SOL W 159 1.829 1.517 1.316 - 160SOL W 160 0.599 0.814 1.278 - 161SOL W 161 1.536 1.832 0.071 - 162SOL W 162 0.809 1.614 1.755 - 163SOL W 163 1.311 1.755 0.656 - 164SOL W 164 0.580 1.701 1.576 - 165SOL W 165 1.782 1.712 0.684 - 166SOL W 166 1.863 1.712 -0.024 - 167SOL W 167 0.618 0.972 0.932 - 168SOL W 168 1.591 0.232 1.222 - 169SOL W 169 0.903 1.598 1.442 - 170SOL W 170 1.162 1.276 0.803 - 171SOL W 171 1.221 0.938 0.046 - 172SOL W 172 0.692 1.520 0.134 - 173SOL W 173 1.694 1.407 1.531 - 174SOL W 174 0.450 1.470 1.524 - 175SOL W 175 0.323 0.998 1.704 - 176SOL W 176 0.977 1.327 1.141 - 177SOL W 177 0.946 0.705 0.411 - 178SOL W 178 1.314 1.061 0.624 - 179SOL W 179 1.202 0.017 1.651 - 180SOL W 180 1.775 0.941 1.170 - 181SOL W 181 0.320 0.923 1.245 - 182SOL W 182 1.083 -0.004 0.101 - 183SOL W 183 1.616 0.258 0.131 - 184SOL W 184 1.397 0.422 0.049 - 185SOL W 185 1.162 0.405 0.515 - 186SOL W 186 1.451 1.555 0.034 - 187SOL W 187 0.178 1.404 1.460 - 188SOL W 188 0.025 0.759 0.123 - 189SOL W 189 0.743 0.310 0.103 - 190SOL W 190 0.414 1.629 1.826 - 191SOL W 191 0.818 0.524 0.600 - 192SOL W 192 0.520 0.833 0.344 - 193SOL W 193 0.509 0.434 1.167 - 194SOL W 194 0.885 0.339 0.814 - 195SOL W 195 0.599 1.631 0.989 - 196SOL W 196 1.500 0.397 0.755 - 197SOL W 197 0.771 1.879 0.000 - 198SOL W 198 0.800 0.607 1.055 - 199SOL W 199 1.577 0.042 1.409 - 200SOL W 200 1.581 1.067 0.686 - 201SOL W 201 0.498 0.502 0.411 - 202SOL W 202 1.694 0.567 0.712 - 203SOL W 203 0.285 0.863 0.097 - 204SOL W 204 1.692 1.029 1.420 - 205SOL W 205 0.946 0.176 1.726 - 206SOL W 206 1.841 0.121 1.583 - 207SOL W 207 1.162 0.478 0.972 - 208SOL W 208 1.258 0.750 1.327 - 209SOL W 209 1.116 0.121 1.099 - 210SOL W 210 1.426 1.085 1.818 - 211SOL W 211 0.828 1.810 0.594 - 212SOL W 212 0.162 1.546 0.519 - 213SOL W 213 0.129 0.139 1.366 - 214SOL W 214 1.307 1.634 0.241 - 215SOL W 215 1.254 0.260 1.536 - 216SOL W 216 0.203 1.841 0.417 - 217SOL W 217 1.807 1.906 1.243 - 218SOL W 218 1.017 0.969 0.269 - 219SOL W 219 0.536 0.096 0.893 - 220SOL W 220 0.806 0.975 1.222 - 221SOL W 221 0.924 1.192 0.366 - 1.89868 1.89868 1.89868 +Generated with MDTraj, t= 0.0 + 221 + 0HOH W 0 0.716 1.300 1.198 + 1HOH W 1 0.681 0.283 0.408 + 2HOH W 2 1.464 0.059 0.501 + 3HOH W 3 0.161 1.353 -0.019 + 4HOH W 4 0.959 0.155 0.241 + 5HOH W 5 0.501 1.870 0.471 + 6HOH W 6 1.806 0.612 1.024 + 7HOH W 7 0.892 1.694 0.882 + 8HOH W 8 0.419 1.496 0.596 + 9HOH W 9 0.913 -0.009 1.529 + 10HOH W 10 0.566 0.182 1.814 + 11HOH W 11 0.848 1.600 1.166 + 12HOH W 12 1.123 0.457 1.656 + 13HOH W 13 0.545 1.870 1.140 + 14HOH W 14 1.330 0.225 1.235 + 15HOH W 15 1.835 1.272 0.155 + 16HOH W 16 0.105 0.083 0.838 + 17HOH W 17 1.315 0.491 1.215 + 18HOH W 18 1.482 0.667 1.814 + 19HOH W 19 1.421 0.912 1.145 + 20HOH W 20 0.886 1.171 0.917 + 21HOH W 21 1.685 1.764 1.014 + 22HOH W 22 0.320 0.852 0.866 + 23HOH W 23 1.733 0.679 1.604 + 24HOH W 24 1.635 1.804 1.709 + 25HOH W 25 1.565 0.569 0.313 + 26HOH W 26 0.883 1.052 1.827 + 27HOH W 27 1.905 1.261 1.662 + 28HOH W 28 1.280 1.131 1.038 + 29HOH W 29 0.884 0.402 1.537 + 30HOH W 30 0.294 1.043 0.331 + 31HOH W 31 0.328 0.626 0.607 + 32HOH W 32 0.235 0.128 1.614 + 33HOH W 33 1.155 1.147 1.763 + 34HOH W 34 0.866 0.922 0.821 + 35HOH W 35 0.717 1.179 0.154 + 36HOH W 36 0.332 1.715 1.220 + 37HOH W 37 1.676 0.936 1.844 + 38HOH W 38 0.918 0.149 1.301 + 39HOH W 39 0.828 0.706 1.540 + 40HOH W 40 0.151 1.094 1.086 + 41HOH W 41 0.808 0.827 0.076 + 42HOH W 42 0.936 0.428 0.359 + 43HOH W 43 1.066 1.510 1.745 + 44HOH W 44 0.763 1.257 1.642 + 45HOH W 45 0.176 0.662 1.012 + 46HOH W 46 1.772 0.861 0.434 + 47HOH W 47 1.086 0.588 0.699 + 48HOH W 48 1.111 1.777 1.262 + 49HOH W 49 0.740 1.853 0.300 + 50HOH W 50 0.982 1.472 0.250 + 51HOH W 51 0.464 0.611 0.172 + 52HOH W 52 1.013 0.073 0.794 + 53HOH W 53 0.001 1.715 1.521 + 54HOH W 54 1.525 1.611 1.530 + 55HOH W 55 1.398 1.765 1.285 + 56HOH W 56 1.142 1.005 1.454 + 57HOH W 57 1.446 0.597 0.964 + 58HOH W 58 1.709 0.157 0.413 + 59HOH W 59 0.521 1.348 1.756 + 60HOH W 60 1.440 0.370 0.417 + 61HOH W 61 0.535 1.742 0.747 + 62HOH W 62 1.137 1.255 0.161 + 63HOH W 63 1.023 0.747 0.975 + 64HOH W 64 1.481 0.069 1.033 + 65HOH W 65 1.363 1.335 1.685 + 66HOH W 66 0.089 0.315 0.246 + 67HOH W 67 1.477 0.430 1.458 + 68HOH W 68 0.354 1.525 0.155 + 69HOH W 69 1.542 0.010 0.743 + 70HOH W 70 1.191 0.688 1.819 + 71HOH W 71 1.851 1.010 0.812 + 72HOH W 72 1.268 0.236 0.261 + 73HOH W 73 0.158 0.402 1.399 + 74HOH W 74 1.266 0.801 0.763 + 75HOH W 75 0.084 1.624 0.233 + 76HOH W 76 0.191 0.224 1.067 + 77HOH W 77 1.434 1.478 0.463 + 78HOH W 78 0.478 1.271 0.296 + 79HOH W 79 0.131 1.586 1.736 + 80HOH W 80 0.372 0.456 0.911 + 81HOH W 81 1.413 1.249 0.301 + 82HOH W 82 0.982 0.529 0.084 + 83HOH W 83 1.595 0.526 1.186 + 84HOH W 84 0.651 0.094 1.530 + 85HOH W 85 1.779 0.369 0.509 + 86HOH W 86 0.424 0.702 1.740 + 87HOH W 87 1.429 1.008 1.527 + 88HOH W 88 0.330 0.136 0.080 + 89HOH W 89 0.530 0.564 1.424 + 90HOH W 90 1.565 0.873 0.891 + 91HOH W 91 1.845 1.444 0.670 + 92HOH W 92 1.542 1.030 0.373 + 93HOH W 93 0.970 0.958 0.563 + 94HOH W 94 1.457 1.273 1.438 + 95HOH W 95 1.502 0.728 0.528 + 96HOH W 96 1.510 0.185 1.647 + 97HOH W 97 0.554 0.872 1.595 + 98HOH W 98 1.670 1.710 0.286 + 99HOH W 99 0.354 1.244 0.675 + 100HOH W 100 0.360 0.251 0.367 + 101HOH W 101 0.904 0.170 0.525 + 102HOH W 102 0.647 0.203 1.273 + 103HOH W 103 0.517 1.795 0.133 + 104HOH W 104 0.142 1.704 0.845 + 105HOH W 105 1.504 0.806 0.163 + 106HOH W 106 1.843 0.041 0.183 + 107HOH W 107 1.317 1.637 1.067 + 108HOH W 108 0.052 1.654 1.109 + 109HOH W 109 1.794 1.448 0.353 + 110HOH W 110 0.094 0.999 1.533 + 111HOH W 111 1.665 1.494 1.076 + 112HOH W 112 1.788 0.320 1.819 + 113HOH W 113 1.172 0.130 0.581 + 114HOH W 114 1.221 1.857 0.377 + 115HOH W 115 0.074 1.419 0.905 + 116HOH W 116 0.630 1.213 0.790 + 117HOH W 117 0.288 0.410 1.622 + 118HOH W 118 1.823 0.542 0.247 + 119HOH W 119 1.076 0.957 1.193 + 120HOH W 120 1.824 1.219 1.013 + 121HOH W 121 -0.020 1.111 0.354 + 122HOH W 122 0.054 0.127 0.565 + 123HOH W 123 1.172 1.430 0.483 + 124HOH W 124 0.039 0.814 1.741 + 125HOH W 125 1.836 0.583 1.369 + 126HOH W 126 0.694 0.578 0.009 + 127HOH W 127 1.924 1.214 1.299 + 128HOH W 128 1.810 0.329 1.092 + 129HOH W 129 0.384 1.182 0.045 + 130HOH W 130 1.773 0.251 0.835 + 131HOH W 131 0.331 1.278 0.965 + 132HOH W 132 1.163 1.141 0.419 + 133HOH W 133 1.314 1.679 1.714 + 134HOH W 134 0.920 1.578 0.504 + 135HOH W 135 1.478 0.707 1.501 + 136HOH W 136 1.658 1.313 0.544 + 137HOH W 137 0.286 0.605 1.284 + 138HOH W 138 0.088 0.147 1.859 + 139HOH W 139 0.596 0.443 1.710 + 140HOH W 140 1.149 1.574 0.811 + 141HOH W 141 1.301 0.195 0.833 + 142HOH W 142 0.607 1.473 0.416 + 143HOH W 143 1.741 0.563 1.898 + 144HOH W 144 0.630 0.583 0.848 + 145HOH W 145 0.289 1.782 1.548 + 146HOH W 146 0.784 1.443 0.727 + 147HOH W 147 0.815 0.317 1.089 + 148HOH W 148 0.035 0.567 0.504 + 149HOH W 149 0.473 1.452 1.171 + 150HOH W 150 0.728 0.880 0.518 + 151HOH W 151 1.564 1.283 0.088 + 152HOH W 152 1.063 1.313 1.538 + 153HOH W 153 0.110 1.127 0.614 + 154HOH W 154 0.469 0.986 0.617 + 155HOH W 155 1.234 1.260 1.258 + 156HOH W 156 1.551 1.175 1.163 + 157HOH W 157 1.141 0.301 0.038 + 158HOH W 158 1.829 1.517 1.316 + 159HOH W 159 0.599 0.814 1.278 + 160HOH W 160 1.536 1.832 0.071 + 161HOH W 161 0.809 1.614 1.755 + 162HOH W 162 1.311 1.755 0.656 + 163HOH W 163 0.580 1.701 1.576 + 164HOH W 164 1.782 1.712 0.684 + 165HOH W 165 1.863 1.712 -0.024 + 166HOH W 166 0.618 0.972 0.932 + 167HOH W 167 1.591 0.232 1.222 + 168HOH W 168 0.903 1.598 1.442 + 169HOH W 169 1.162 1.276 0.803 + 170HOH W 170 1.221 0.938 0.046 + 171HOH W 171 0.692 1.520 0.134 + 172HOH W 172 1.694 1.407 1.531 + 173HOH W 173 0.450 1.470 1.524 + 174HOH W 174 0.323 0.998 1.704 + 175HOH W 175 0.977 1.327 1.141 + 176HOH W 176 0.946 0.705 0.411 + 177HOH W 177 1.314 1.061 0.624 + 178HOH W 178 1.202 0.017 1.651 + 179HOH W 179 1.775 0.941 1.170 + 180HOH W 180 0.320 0.923 1.245 + 181HOH W 181 1.083 -0.004 0.101 + 182HOH W 182 1.616 0.258 0.131 + 183HOH W 183 1.397 0.422 0.049 + 184HOH W 184 1.162 0.405 0.515 + 185HOH W 185 1.451 1.555 0.034 + 186HOH W 186 0.178 1.404 1.460 + 187HOH W 187 0.025 0.759 0.123 + 188HOH W 188 0.743 0.310 0.103 + 189HOH W 189 0.414 1.629 1.826 + 190HOH W 190 0.818 0.524 0.600 + 191HOH W 191 0.520 0.833 0.344 + 192HOH W 192 0.509 0.434 1.167 + 193HOH W 193 0.885 0.339 0.814 + 194HOH W 194 0.599 1.631 0.989 + 195HOH W 195 1.500 0.397 0.755 + 196HOH W 196 0.771 1.879 0.000 + 197HOH W 197 0.800 0.607 1.055 + 198HOH W 198 1.577 0.042 1.409 + 199HOH W 199 1.581 1.067 0.686 + 200HOH W 200 0.498 0.502 0.411 + 201HOH W 201 1.694 0.567 0.712 + 202HOH W 202 0.285 0.863 0.097 + 203HOH W 203 1.692 1.029 1.420 + 204HOH W 204 0.946 0.176 1.726 + 205HOH W 205 1.841 0.121 1.583 + 206HOH W 206 1.162 0.478 0.972 + 207HOH W 207 1.258 0.750 1.327 + 208HOH W 208 1.116 0.121 1.099 + 209HOH W 209 1.426 1.085 1.818 + 210HOH W 210 0.828 1.810 0.594 + 211HOH W 211 0.162 1.546 0.519 + 212HOH W 212 0.129 0.139 1.366 + 213HOH W 213 1.307 1.634 0.241 + 214HOH W 214 1.254 0.260 1.536 + 215HOH W 215 0.203 1.841 0.417 + 216HOH W 216 1.807 1.906 1.243 + 217HOH W 217 1.017 0.969 0.269 + 218HOH W 218 0.536 0.096 0.893 + 219HOH W 219 0.806 0.975 1.222 + 220HOH W 220 0.924 1.192 0.366 + 1.89868 1.89868 1.89868 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 diff --git a/test/data/water.gro b/test/data/water.gro index 5ac8423..afaa577 100644 --- a/test/data/water.gro +++ b/test/data/water.gro @@ -1,666 +1,666 @@ -Water - 663 - 1SOL OW 1 0.696 1.330 1.211 - 1SOL HW1 2 0.662 1.236 1.203 - 1SOL HW2 3 0.790 1.334 1.179 - 2SOL OW 4 0.700 0.289 0.376 - 2SOL HW1 5 0.714 0.211 0.436 - 2SOL HW2 6 0.629 0.348 0.413 - 3SOL OW 7 1.480 0.088 0.482 - 3SOL HW1 8 1.417 0.022 0.442 - 3SOL HW2 9 1.494 0.066 0.579 - 4SOL OW 10 0.131 1.339 0.001 - 4SOL HW1 11 0.222 1.299 0.000 - 4SOL HW2 12 0.129 1.420 -0.058 - 5SOL OW 13 0.962 0.163 0.279 - 5SOL HW1 14 1.026 0.106 0.228 - 5SOL HW2 15 0.890 0.197 0.217 - 6SOL OW 16 0.467 1.884 0.461 - 6SOL HW1 17 0.481 1.803 0.518 - 6SOL HW2 18 0.555 1.922 0.435 - 7SOL OW 19 1.823 0.625 0.991 - 7SOL HW1 20 1.782 0.683 1.062 - 7SOL HW2 21 1.814 0.529 1.018 - 8SOL OW 22 0.897 1.672 0.851 - 8SOL HW1 23 0.924 1.768 0.859 - 8SOL HW2 24 0.855 1.642 0.936 - 9SOL OW 25 0.394 1.470 0.608 - 9SOL HW1 26 0.405 1.562 0.646 - 9SOL HW2 27 0.459 1.457 0.533 - 10SOL OW 28 0.885 0.012 1.512 - 10SOL HW1 29 0.951 0.045 1.580 - 10SOL HW2 30 0.902 -0.085 1.494 - 11SOL OW 31 0.593 0.207 1.823 - 11SOL HW1 32 0.583 0.161 1.735 - 11SOL HW2 33 0.521 0.177 1.885 - 12SOL OW 34 0.873 1.618 1.189 - 12SOL HW1 35 0.790 1.658 1.150 - 12SOL HW2 36 0.882 1.523 1.159 - 13SOL OW 37 1.148 0.480 1.640 - 13SOL HW1 38 1.052 0.472 1.613 - 13SOL HW2 39 1.168 0.418 1.715 - 14SOL OW 40 0.564 1.866 1.107 - 14SOL HW1 41 0.576 1.942 1.171 - 14SOL HW2 42 0.495 1.803 1.142 - 15SOL OW 43 1.305 0.250 1.219 - 15SOL HW1 44 1.356 0.178 1.170 - 15SOL HW2 45 1.330 0.248 1.316 - 16SOL OW 46 1.817 1.238 0.153 - 16SOL HW1 47 1.799 1.309 0.221 - 16SOL HW2 48 1.889 1.269 0.091 - 17SOL OW 49 0.082 0.102 0.813 - 17SOL HW1 50 0.127 0.143 0.892 - 17SOL HW2 51 0.107 0.005 0.808 - 18SOL OW 52 1.292 0.522 1.217 - 18SOL HW1 53 1.390 0.524 1.196 - 18SOL HW2 54 1.263 0.428 1.232 - 19SOL OW 55 1.495 0.631 1.810 - 19SOL HW1 56 1.486 0.679 1.897 - 19SOL HW2 57 1.466 0.691 1.736 - 20SOL OW 58 1.416 0.951 1.145 - 20SOL HW1 59 1.479 0.900 1.086 - 20SOL HW2 60 1.367 0.886 1.203 - 21SOL OW 61 0.915 1.185 0.938 - 21SOL HW1 62 0.909 1.091 0.905 - 21SOL HW2 63 0.834 1.236 0.908 - 22SOL OW 64 1.654 1.787 1.011 - 22SOL HW1 65 1.720 1.789 1.085 - 22SOL HW2 66 1.680 1.716 0.945 - 23SOL OW 67 0.345 0.871 0.845 - 23SOL HW1 68 0.368 0.800 0.911 - 23SOL HW2 69 0.246 0.884 0.843 - 24SOL OW 70 1.769 0.692 1.599 - 24SOL HW1 71 1.745 0.601 1.632 - 24SOL HW2 72 1.686 0.744 1.580 - 25SOL OW 73 1.649 1.799 1.744 - 25SOL HW1 74 1.599 1.730 1.692 - 25SOL HW2 75 1.657 1.882 1.690 - 26SOL OW 76 1.592 0.543 0.324 - 26SOL HW1 77 1.562 0.621 0.379 - 26SOL HW2 78 1.542 0.543 0.237 - 27SOL OW 79 0.857 1.079 1.819 - 27SOL HW1 80 0.838 0.994 1.867 - 27SOL HW2 81 0.954 1.084 1.796 - 28SOL OW 82 1.889 1.288 1.639 - 28SOL HW1 83 1.900 1.192 1.614 - 28SOL HW2 84 1.925 1.302 1.732 - 29SOL OW 85 1.249 1.136 1.061 - 29SOL HW1 86 1.265 1.182 0.973 - 29SOL HW2 87 1.327 1.076 1.081 - 30SOL OW 88 0.911 0.389 1.562 - 30SOL HW1 89 0.896 0.356 1.468 - 30SOL HW2 90 0.844 0.461 1.582 - 31SOL OW 91 0.305 1.009 0.316 - 31SOL HW1 92 0.216 1.030 0.358 - 31SOL HW2 93 0.362 1.091 0.318 - 32SOL OW 94 0.357 0.611 0.586 - 32SOL HW1 95 0.260 0.605 0.563 - 32SOL HW2 96 0.368 0.661 0.672 - 33SOL OW 97 0.235 0.159 1.592 - 33SOL HW1 98 0.253 0.066 1.560 - 33SOL HW2 99 0.217 0.158 1.690 - 34SOL OW 100 1.120 1.156 1.750 - 34SOL HW1 101 1.141 1.078 1.808 - 34SOL HW2 102 1.203 1.208 1.730 - 35SOL OW 103 0.884 0.948 0.800 - 35SOL HW1 104 0.786 0.946 0.819 - 35SOL HW2 105 0.929 0.871 0.845 - 36SOL OW 106 0.697 1.207 0.172 - 36SOL HW1 107 0.683 1.177 0.077 - 36SOL HW2 108 0.771 1.154 0.213 - 37SOL OW 109 0.366 1.702 1.207 - 37SOL HW1 110 0.277 1.682 1.166 - 37SOL HW2 111 0.354 1.760 1.287 - 38SOL OW 112 1.675 0.923 1.880 - 38SOL HW1 113 1.749 0.906 1.816 - 38SOL HW2 114 1.605 0.980 1.836 - 39SOL OW 115 0.889 0.173 1.293 - 39SOL HW1 116 0.898 0.118 1.376 - 39SOL HW2 117 0.967 0.156 1.233 - 40SOL OW 118 0.826 0.670 1.527 - 40SOL HW1 119 0.755 0.718 1.580 - 40SOL HW2 120 0.904 0.731 1.514 - 41SOL OW 121 0.164 1.077 1.118 - 41SOL HW1 122 0.071 1.067 1.082 - 41SOL HW2 123 0.217 1.138 1.059 - 42SOL OW 124 0.794 0.860 0.062 - 42SOL HW1 125 0.863 0.853 0.134 - 42SOL HW2 126 0.768 0.768 0.032 - 43SOL OW 127 0.935 0.466 0.351 - 43SOL HW1 128 1.010 0.418 0.398 - 43SOL HW2 129 0.863 0.400 0.328 - 44SOL OW 130 1.042 1.515 1.774 - 44SOL HW1 131 1.051 1.431 1.721 - 44SOL HW2 132 1.106 1.584 1.739 - 45SOL OW 133 0.732 1.279 1.647 - 45SOL HW1 134 0.762 1.206 1.708 - 45SOL HW2 135 0.796 1.286 1.570 - 46SOL OW 136 0.202 0.654 0.985 - 46SOL HW1 137 0.218 0.645 1.083 - 46SOL HW2 138 0.109 0.688 0.969 - 47SOL OW 139 1.778 0.898 0.424 - 47SOL HW1 140 1.723 0.868 0.502 - 47SOL HW2 141 1.814 0.818 0.376 - 48SOL OW 142 1.077 0.576 0.664 - 48SOL HW1 143 1.114 0.666 0.685 - 48SOL HW2 144 1.068 0.523 0.748 - 49SOL OW 145 1.148 1.766 1.268 - 49SOL HW1 146 1.119 1.843 1.210 - 49SOL HW2 147 1.067 1.722 1.307 - 50SOL OW 148 0.703 1.844 0.294 - 50SOL HW1 149 0.751 1.830 0.380 - 50SOL HW2 150 0.766 1.884 0.227 - 51SOL OW 151 1.011 1.451 0.236 - 51SOL HW1 152 0.929 1.478 0.185 - 51SOL HW2 153 1.006 1.488 0.329 - 52SOL OW 154 0.494 0.588 0.166 - 52SOL HW1 155 0.486 0.655 0.240 - 52SOL HW2 156 0.411 0.591 0.110 - 53SOL OW 157 1.009 0.049 0.824 - 53SOL HW1 158 0.952 0.129 0.805 - 53SOL HW2 159 1.079 0.040 0.753 - 54SOL OW 160 0.024 1.703 1.550 - 54SOL HW1 161 -0.002 1.798 1.534 - 54SOL HW2 162 -0.019 1.645 1.480 - 55SOL OW 163 1.513 1.624 1.564 - 55SOL HW1 164 1.507 1.674 1.478 - 55SOL HW2 165 1.554 1.534 1.547 - 56SOL OW 166 1.414 1.776 1.318 - 56SOL HW1 167 1.316 1.781 1.295 - 56SOL HW2 168 1.465 1.739 1.241 - 57SOL OW 169 1.124 0.979 1.432 - 57SOL HW1 170 1.222 0.978 1.452 - 57SOL HW2 171 1.081 1.057 1.478 - 58SOL OW 172 1.430 0.630 0.950 - 58SOL HW1 173 1.428 0.541 0.904 - 58SOL HW2 174 1.479 0.621 1.037 - 59SOL OW 175 1.710 0.176 0.380 - 59SOL HW1 176 1.786 0.168 0.443 - 59SOL HW2 177 1.630 0.127 0.417 - 60SOL OW 178 0.508 1.384 1.751 - 60SOL HW1 179 0.459 1.312 1.800 - 60SOL HW2 180 0.595 1.349 1.718 - 61SOL OW 181 1.402 0.376 0.412 - 61SOL HW1 182 1.474 0.439 0.384 - 61SOL HW2 183 1.443 0.295 0.454 - 62SOL OW 184 0.530 1.733 0.710 - 62SOL HW1 185 0.502 1.819 0.754 - 62SOL HW2 186 0.572 1.674 0.778 - 63SOL OW 187 1.169 1.247 0.181 - 63SOL HW1 188 1.124 1.336 0.179 - 63SOL HW2 189 1.119 1.183 0.123 - 64SOL OW 190 0.987 0.755 0.963 - 64SOL HW1 191 1.033 0.667 0.952 - 64SOL HW2 192 1.048 0.818 1.011 - 65SOL OW 193 1.473 0.090 1.065 - 65SOL HW1 194 1.427 0.098 0.976 - 65SOL HW2 195 1.544 0.020 1.059 - 66SOL OW 196 1.340 1.311 1.703 - 66SOL HW1 197 1.394 1.384 1.746 - 66SOL HW2 198 1.355 1.311 1.605 - 67SOL OW 199 0.071 0.349 0.244 - 67SOL HW1 200 0.156 0.331 0.294 - 67SOL HW2 201 0.040 0.265 0.200 - 68SOL OW 202 1.491 0.458 1.481 - 68SOL HW1 203 1.530 0.429 1.393 - 68SOL HW2 204 1.410 0.404 1.501 - 69SOL OW 205 0.326 1.525 0.182 - 69SOL HW1 206 0.383 1.604 0.158 - 69SOL HW2 207 0.353 1.447 0.126 - 70SOL OW 208 1.511 0.008 0.720 - 70SOL HW1 209 1.531 0.083 0.784 - 70SOL HW2 210 1.583 -0.060 0.725 - 71SOL OW 211 1.207 0.721 1.830 - 71SOL HW1 212 1.147 0.665 1.887 - 71SOL HW2 213 1.218 0.677 1.740 - 72SOL OW 214 1.883 0.995 0.795 - 72SOL HW1 215 1.882 1.055 0.875 - 72SOL HW2 216 1.789 0.979 0.765 - 73SOL OW 217 1.261 0.202 0.278 - 73SOL HW1 218 1.234 0.226 0.185 - 73SOL HW2 219 1.309 0.279 0.320 - 74SOL OW 220 0.138 0.431 1.384 - 74SOL HW1 221 0.202 0.439 1.460 - 74SOL HW2 222 0.135 0.337 1.352 - 75SOL OW 223 1.231 0.791 0.752 - 75SOL HW1 224 1.275 0.878 0.732 - 75SOL HW2 225 1.293 0.734 0.806 - 76SOL OW 226 0.071 1.631 0.269 - 76SOL HW1 227 0.033 1.670 0.185 - 76SOL HW2 228 0.147 1.570 0.246 - 77SOL OW 229 0.160 0.236 1.047 - 77SOL HW1 230 0.255 0.252 1.021 - 77SOL HW2 231 0.157 0.185 1.133 - 78SOL OW 232 1.458 1.448 0.464 - 78SOL HW1 233 1.484 1.543 0.444 - 78SOL HW2 234 1.360 1.444 0.481 - 79SOL OW 235 0.449 1.250 0.283 - 79SOL HW1 236 0.546 1.228 0.272 - 79SOL HW2 237 0.439 1.336 0.332 - 80SOL OW 238 0.113 1.558 1.755 - 80SOL HW1 239 0.072 1.613 1.682 - 80SOL HW2 240 0.208 1.587 1.770 - 81SOL OW 241 0.365 0.421 0.927 - 81SOL HW1 242 0.451 0.449 0.882 - 81SOL HW2 243 0.301 0.498 0.925 - 82SOL OW 244 1.439 1.232 0.277 - 82SOL HW1 245 1.462 1.288 0.357 - 82SOL HW2 246 1.339 1.227 0.268 - 83SOL OW 247 1.019 0.524 0.076 - 83SOL HW1 248 0.951 0.563 0.013 - 83SOL HW2 249 0.975 0.501 0.163 - 84SOL OW 250 1.564 0.546 1.174 - 84SOL HW1 251 1.584 0.451 1.150 - 84SOL HW2 252 1.636 0.581 1.234 - 85SOL OW 253 0.617 0.087 1.548 - 85SOL HW1 254 0.706 0.051 1.577 - 85SOL HW2 255 0.630 0.143 1.465 - 86SOL OW 256 1.772 0.396 0.536 - 86SOL HW1 257 1.724 0.388 0.449 - 86SOL HW2 258 1.841 0.324 0.543 - 87SOL OW 259 0.398 0.674 1.746 - 87SOL HW1 260 0.408 0.725 1.661 - 87SOL HW2 261 0.466 0.706 1.812 - 88SOL OW 262 1.396 1.007 1.508 - 88SOL HW1 263 1.406 1.008 1.608 - 88SOL HW2 264 1.486 1.008 1.465 - 89SOL OW 265 0.366 0.124 0.077 - 89SOL HW1 266 0.331 0.183 0.150 - 89SOL HW2 267 0.292 0.101 0.014 - 90SOL OW 268 0.514 0.554 1.390 - 90SOL HW1 269 0.511 0.500 1.474 - 90SOL HW2 270 0.564 0.639 1.408 - 91SOL OW 271 1.575 0.885 0.927 - 91SOL HW1 272 1.578 0.942 0.844 - 91SOL HW2 273 1.543 0.793 0.902 - 92SOL OW 274 1.838 1.463 0.703 - 92SOL HW1 275 1.786 1.384 0.671 - 92SOL HW2 276 1.910 1.484 0.637 - 93SOL OW 277 1.517 1.000 0.374 - 93SOL HW1 278 1.616 0.994 0.387 - 93SOL HW2 279 1.492 1.096 0.357 - 94SOL OW 280 0.967 0.989 0.542 - 94SOL HW1 281 1.012 0.905 0.514 - 94SOL HW2 282 0.930 0.979 0.634 - 95SOL OW 283 1.422 1.287 1.433 - 95SOL HW1 284 1.498 1.336 1.477 - 95SOL HW2 285 1.452 1.196 1.405 - 96SOL OW 286 1.496 0.709 0.495 - 96SOL HW1 287 1.453 0.796 0.521 - 96SOL HW2 288 1.557 0.679 0.568 - 97SOL OW 289 1.538 0.161 1.635 - 97SOL HW1 290 1.551 0.256 1.665 - 97SOL HW2 291 1.442 0.137 1.641 - 98SOL OW 292 0.554 0.834 1.604 - 98SOL HW1 293 0.587 0.873 1.518 - 98SOL HW2 294 0.522 0.908 1.664 - 99SOL OW 295 1.661 1.673 0.286 - 99SOL HW1 296 1.635 1.738 0.215 - 99SOL HW2 297 1.714 1.720 0.356 - 100SOL OW 298 0.383 1.225 0.692 - 100SOL HW1 299 0.293 1.187 0.668 - 100SOL HW2 300 0.387 1.321 0.665 - 101SOL OW 301 0.328 0.250 0.345 - 101SOL HW1 302 0.384 0.331 0.364 - 101SOL HW2 303 0.367 0.171 0.393 - 102SOL OW 304 0.879 0.142 0.534 - 102SOL HW1 305 0.915 0.160 0.443 - 102SOL HW2 306 0.919 0.207 0.599 - 103SOL OW 307 0.625 0.174 1.286 - 103SOL HW1 308 0.725 0.178 1.292 - 103SOL HW2 309 0.591 0.257 1.242 - 104SOL OW 310 0.512 1.770 0.105 - 104SOL HW1 311 0.582 1.764 0.176 - 104SOL HW2 312 0.456 1.851 0.119 - 105SOL OW 313 0.128 1.738 0.835 - 105SOL HW1 314 0.157 1.667 0.771 - 105SOL HW2 315 0.141 1.706 0.929 - 106SOL OW 316 1.504 0.771 0.146 - 106SOL HW1 317 1.539 0.855 0.105 - 106SOL HW2 318 1.469 0.791 0.237 - 107SOL OW 319 1.879 0.052 0.174 - 107SOL HW1 320 1.836 -0.032 0.141 - 107SOL HW2 321 1.815 0.102 0.233 - 108SOL OW 322 1.355 1.642 1.073 - 108SOL HW1 323 1.285 1.642 1.144 - 108SOL HW2 324 1.312 1.626 0.984 - 109SOL OW 325 0.088 1.666 1.105 - 109SOL HW1 326 0.020 1.708 1.164 - 109SOL HW2 327 0.047 1.588 1.057 - 110SOL OW 328 1.787 1.410 0.349 - 110SOL HW1 329 1.729 1.483 0.314 - 110SOL HW2 330 1.866 1.450 0.396 - 111SOL OW 331 0.103 1.034 1.547 - 111SOL HW1 332 0.120 1.003 1.453 - 111SOL HW2 333 0.060 0.961 1.600 - 112SOL OW 334 1.681 1.498 1.111 - 112SOL HW1 335 1.587 1.522 1.086 - 112SOL HW2 336 1.728 1.463 1.031 - 113SOL OW 337 1.809 0.303 1.792 - 113SOL HW1 338 1.796 0.402 1.803 - 113SOL HW2 339 1.759 0.255 1.863 - 114SOL OW 340 1.174 0.126 0.619 - 114SOL HW1 341 1.168 0.213 0.570 - 114SOL HW2 342 1.173 0.051 0.553 - 115SOL OW 343 1.219 1.853 0.415 - 115SOL HW1 344 1.221 1.940 0.365 - 115SOL HW2 345 1.222 1.777 0.351 - 116SOL OW 346 0.060 1.438 0.935 - 116SOL HW1 347 0.139 1.377 0.937 - 116SOL HW2 348 0.024 1.443 0.842 - 117SOL OW 349 0.654 1.243 0.793 - 117SOL HW1 350 0.568 1.242 0.741 - 117SOL HW2 351 0.668 1.154 0.836 - 118SOL OW 352 0.302 0.428 1.591 - 118SOL HW1 353 0.305 0.329 1.607 - 118SOL HW2 354 0.258 0.473 1.668 - 119SOL OW 355 1.833 0.578 0.237 - 119SOL HW1 356 1.744 0.552 0.273 - 119SOL HW2 357 1.892 0.497 0.231 - 120SOL OW 358 1.053 0.933 1.175 - 120SOL HW1 359 1.099 1.011 1.133 - 120SOL HW2 360 1.077 0.928 1.271 - 121SOL OW 361 1.842 1.185 1.010 - 121SOL HW1 362 1.747 1.199 1.039 - 121SOL HW2 363 1.884 1.273 0.990 - 122SOL OW 364 0.009 1.125 0.375 - 122SOL HW1 365 -0.039 1.039 0.393 - 122SOL HW2 366 -0.031 1.170 0.295 - 123SOL OW 367 0.033 0.152 0.544 - 123SOL HW1 368 0.077 0.070 0.508 - 123SOL HW2 369 0.051 0.158 0.643 - 124SOL OW 370 1.208 1.437 0.472 - 124SOL HW1 371 1.166 1.347 0.475 - 124SOL HW2 372 1.141 1.506 0.501 - 125SOL OW 373 0.045 0.850 1.728 - 125SOL HW1 374 -0.022 0.785 1.692 - 125SOL HW2 375 0.094 0.808 1.804 - 126SOL OW 376 1.809 0.580 1.342 - 126SOL HW1 377 1.801 0.635 1.425 - 126SOL HW2 378 1.899 0.535 1.341 - 127SOL OW 379 0.723 0.600 0.019 - 127SOL HW1 380 0.640 0.588 0.073 - 127SOL HW2 381 0.718 0.545 -0.064 - 128SOL OW 382 1.886 1.213 1.303 - 128SOL HW1 383 1.937 1.171 1.228 - 128SOL HW2 384 1.950 1.258 1.366 - 129SOL OW 385 1.794 0.354 1.067 - 129SOL HW1 386 1.744 0.306 1.139 - 129SOL HW2 387 1.891 0.328 1.071 - 130SOL OW 388 0.373 1.214 0.026 - 130SOL HW1 389 0.389 1.125 -0.016 - 130SOL HW2 390 0.391 1.208 0.124 - 131SOL OW 391 1.739 0.253 0.818 - 131SOL HW1 392 1.760 0.289 0.909 - 131SOL HW2 393 1.821 0.211 0.779 - 132SOL OW 394 0.295 1.267 0.973 - 132SOL HW1 395 0.347 1.332 1.027 - 132SOL HW2 396 0.350 1.235 0.896 - 133SOL OW 397 1.197 1.151 0.433 - 133SOL HW1 398 1.163 1.173 0.342 - 133SOL HW2 399 1.128 1.098 0.482 - 134SOL OW 400 1.280 1.694 1.706 - 134SOL HW1 401 1.313 1.674 1.798 - 134SOL HW2 402 1.349 1.668 1.639 - 135SOL OW 403 0.940 1.566 0.474 - 135SOL HW1 404 0.899 1.507 0.544 - 135SOL HW2 405 0.920 1.661 0.495 - 136SOL OW 406 1.494 0.719 1.534 - 136SOL HW1 407 1.483 0.623 1.507 - 136SOL HW2 408 1.457 0.778 1.462 - 137SOL OW 409 1.665 1.292 0.576 - 137SOL HW1 410 1.585 1.351 0.562 - 137SOL HW2 411 1.723 1.295 0.495 - 138SOL OW 412 0.282 0.618 1.248 - 138SOL HW1 413 0.211 0.571 1.299 - 138SOL HW2 414 0.364 0.627 1.306 - 139SOL OW 415 0.123 0.138 1.846 - 139SOL HW1 416 0.081 0.100 1.928 - 139SOL HW2 417 0.060 0.203 1.803 - 140SOL OW 418 0.625 0.462 1.693 - 140SOL HW1 419 0.628 0.368 1.726 - 140SOL HW2 420 0.534 0.500 1.710 - 141SOL OW 421 1.160 1.540 0.826 - 141SOL HW1 422 1.072 1.584 0.840 - 141SOL HW2 423 1.216 1.597 0.766 - 142SOL OW 424 1.302 0.181 0.869 - 142SOL HW1 425 1.247 0.144 0.793 - 142SOL HW2 426 1.355 0.259 0.837 - 143SOL OW 427 0.573 1.463 0.429 - 143SOL HW1 428 0.596 1.475 0.333 - 143SOL HW2 429 0.653 1.481 0.485 - 144SOL OW 430 1.766 0.551 1.871 - 144SOL HW1 431 1.672 0.582 1.855 - 144SOL HW2 432 1.786 0.556 1.969 - 145SOL OW 433 0.593 0.573 0.850 - 145SOL HW1 434 0.649 0.573 0.767 - 145SOL HW2 435 0.647 0.604 0.927 - 146SOL OW 436 0.292 1.814 1.527 - 146SOL HW1 437 0.210 1.757 1.536 - 146SOL HW2 438 0.366 1.774 1.580 - 147SOL OW 439 0.785 1.452 0.690 - 147SOL HW1 440 0.754 1.365 0.726 - 147SOL HW2 441 0.813 1.512 0.765 - 148SOL OW 442 0.839 0.332 1.063 - 148SOL HW1 443 0.741 0.317 1.050 - 148SOL HW2 444 0.866 0.302 1.154 - 149SOL OW 445 0.058 0.589 0.525 - 149SOL HW1 446 0.006 0.511 0.560 - 149SOL HW2 447 0.040 0.600 0.427 - 150SOL OW 448 0.465 1.440 1.135 - 150SOL HW1 449 0.405 1.498 1.189 - 150SOL HW2 450 0.548 1.419 1.188 - 151SOL OW 451 0.728 0.846 0.499 - 151SOL HW1 452 0.805 0.909 0.506 - 151SOL HW2 453 0.650 0.884 0.549 - 152SOL OW 454 1.554 1.304 0.058 - 152SOL HW1 455 1.647 1.276 0.080 - 152SOL HW2 456 1.491 1.269 0.127 - 153SOL OW 457 1.038 1.342 1.540 - 153SOL HW1 458 1.095 1.321 1.461 - 153SOL HW2 459 1.055 1.275 1.612 - 154SOL OW 460 0.141 1.144 0.629 - 154SOL HW1 461 0.091 1.068 0.670 - 154SOL HW2 462 0.097 1.169 0.543 - 155SOL OW 463 0.487 0.968 0.588 - 155SOL HW1 464 0.484 1.067 0.603 - 155SOL HW2 465 0.437 0.922 0.661 - 156SOL OW 466 1.199 1.273 1.267 - 156SOL HW1 467 1.220 1.216 1.188 - 156SOL HW2 468 1.282 1.290 1.320 - 157SOL OW 469 1.574 1.179 1.133 - 157SOL HW1 470 1.519 1.098 1.151 - 157SOL HW2 471 1.559 1.247 1.204 - 158SOL OW 472 1.180 0.305 0.038 - 158SOL HW1 473 1.129 0.219 0.026 - 158SOL HW2 474 1.115 0.380 0.051 - 159SOL OW 475 1.822 1.542 1.345 - 159SOL HW1 476 1.762 1.526 1.266 - 159SOL HW2 477 1.902 1.483 1.337 - 160SOL OW 478 0.621 0.817 1.309 - 160SOL HW1 479 0.532 0.861 1.297 - 160SOL HW2 480 0.644 0.764 1.228 - 161SOL OW 481 1.527 1.801 0.092 - 161SOL HW1 482 1.563 1.800 -0.001 - 161SOL HW2 483 1.517 1.896 0.122 - 162SOL OW 484 0.796 1.638 1.783 - 162SOL HW1 485 0.887 1.595 1.780 - 162SOL HW2 486 0.744 1.610 1.703 - 163SOL OW 487 1.311 1.717 0.656 - 163SOL HW1 488 1.368 1.774 0.715 - 163SOL HW2 489 1.255 1.775 0.596 - 164SOL OW 490 0.583 1.677 1.545 - 164SOL HW1 491 0.557 1.650 1.638 - 164SOL HW2 492 0.601 1.776 1.544 - 165SOL OW 493 1.751 1.734 0.677 - 165SOL HW1 494 1.753 1.634 0.680 - 165SOL HW2 495 1.842 1.769 0.696 - 166SOL OW 496 1.870 1.732 0.008 - 166SOL HW1 497 1.921 1.652 -0.022 - 166SOL HW2 498 1.797 1.752 -0.057 - 167SOL OW 499 0.640 0.987 0.904 - 167SOL HW1 500 0.549 0.946 0.892 - 167SOL HW2 501 0.666 0.982 1.000 - 168SOL OW 502 1.603 0.268 1.221 - 168SOL HW1 503 1.569 0.217 1.142 - 168SOL HW2 504 1.601 0.210 1.302 - 169SOL OW 505 0.906 1.633 1.458 - 169SOL HW1 506 0.875 1.614 1.365 - 169SOL HW2 507 0.927 1.547 1.504 - 170SOL OW 508 1.189 1.250 0.793 - 170SOL HW1 509 1.103 1.229 0.841 - 170SOL HW2 510 1.193 1.348 0.775 - 171SOL OW 511 1.238 0.968 0.029 - 171SOL HW1 512 1.178 0.973 0.109 - 171SOL HW2 513 1.247 0.873 0.000 - 172SOL OW 514 0.686 1.528 0.171 - 172SOL HW1 515 0.669 1.439 0.128 - 172SOL HW2 516 0.721 1.592 0.102 - 173SOL OW 517 1.656 1.405 1.532 - 173SOL HW1 518 1.708 1.443 1.456 - 173SOL HW2 519 1.719 1.374 1.604 - 174SOL OW 520 0.423 1.458 1.499 - 174SOL HW1 521 0.436 1.424 1.592 - 174SOL HW2 522 0.492 1.528 1.480 - 175SOL OW 523 0.353 1.022 1.710 - 175SOL HW1 524 0.339 0.932 1.753 - 175SOL HW2 525 0.276 1.041 1.648 - 176SOL OW 526 0.952 1.355 1.146 - 176SOL HW1 527 0.955 1.295 1.066 - 176SOL HW2 528 1.025 1.330 1.210 - 177SOL OW 529 0.967 0.736 0.400 - 177SOL HW1 530 0.873 0.740 0.434 - 177SOL HW2 531 0.998 0.640 0.398 - 178SOL OW 532 1.339 1.036 0.641 - 178SOL HW1 533 1.320 1.041 0.542 - 178SOL HW2 534 1.284 1.105 0.688 - 179SOL OW 535 1.220 0.037 1.623 - 179SOL HW1 536 1.139 0.068 1.673 - 179SOL HW2 537 1.247 -0.053 1.656 - 180SOL OW 538 1.772 0.914 1.198 - 180SOL HW1 539 1.733 0.907 1.106 - 180SOL HW2 540 1.821 1.001 1.207 - 181SOL OW 541 0.357 0.917 1.252 - 181SOL HW1 542 0.319 1.003 1.219 - 181SOL HW2 543 0.284 0.850 1.264 - 182SOL OW 544 1.095 0.032 0.106 - 182SOL HW1 545 1.006 0.005 0.071 - 182SOL HW2 546 1.149 -0.050 0.127 - 183SOL OW 547 1.638 0.241 0.105 - 183SOL HW1 548 1.556 0.294 0.085 - 183SOL HW2 549 1.654 0.239 0.203 - 184SOL OW 550 1.424 0.409 0.074 - 184SOL HW1 551 1.334 0.367 0.061 - 184SOL HW2 552 1.432 0.489 0.013 - 185SOL OW 553 1.141 0.374 0.507 - 185SOL HW1 554 1.111 0.454 0.560 - 185SOL HW2 555 1.235 0.387 0.477 - 186SOL OW 556 1.414 1.560 0.025 - 186SOL HW1 557 1.465 1.473 0.022 - 186SOL HW2 558 1.475 1.633 0.055 - 187SOL OW 559 0.162 1.409 1.425 - 187SOL HW1 560 0.259 1.423 1.448 - 187SOL HW2 561 0.113 1.379 1.506 - 188SOL OW 562 0.051 0.764 0.094 - 188SOL HW1 563 -0.001 0.837 0.139 - 188SOL HW2 564 0.026 0.676 0.135 - 189SOL OW 565 0.780 0.301 0.100 - 189SOL HW1 566 0.735 0.335 0.182 - 189SOL HW2 567 0.713 0.293 0.026 - 190SOL OW 568 0.386 1.643 1.804 - 190SOL HW1 569 0.424 1.550 1.798 - 190SOL HW2 570 0.433 1.693 1.876 - 191SOL OW 571 0.797 0.516 0.631 - 191SOL HW1 572 0.761 0.518 0.538 - 191SOL HW2 573 0.895 0.539 0.630 - 192SOL OW 574 0.518 0.805 0.318 - 192SOL HW1 575 0.596 0.824 0.377 - 192SOL HW2 576 0.445 0.871 0.336 - 193SOL OW 577 0.532 0.404 1.163 - 193SOL HW1 578 0.476 0.443 1.090 - 193SOL HW2 579 0.519 0.456 1.247 - 194SOL OW 580 0.918 0.322 0.803 - 194SOL HW1 581 0.853 0.367 0.742 - 194SOL HW2 582 0.885 0.328 0.897 - 195SOL OW 583 0.625 1.620 0.963 - 195SOL HW1 584 0.606 1.715 0.990 - 195SOL HW2 585 0.566 1.558 1.015 - 196SOL OW 586 1.472 0.375 0.769 - 196SOL HW1 587 1.569 0.366 0.790 - 196SOL HW2 588 1.459 0.450 0.705 - 197SOL OW 589 0.804 1.893 0.016 - 197SOL HW1 590 0.794 1.803 -0.028 - 197SOL HW2 591 0.716 1.941 0.012 - 198SOL OW 592 0.763 0.617 1.051 - 198SOL HW1 593 0.842 0.677 1.037 - 198SOL HW2 594 0.794 0.526 1.076 - 199SOL OW 595 1.608 0.049 1.388 - 199SOL HW1 596 1.588 0.091 1.477 - 199SOL HW2 597 1.535 -0.014 1.363 - 200SOL OW 598 1.605 1.044 0.705 - 200SOL HW1 599 1.509 1.025 0.684 - 200SOL HW2 600 1.630 1.133 0.668 - 201SOL OW 601 0.510 0.468 0.424 - 201SOL HW1 602 0.457 0.536 0.476 - 201SOL HW2 603 0.526 0.502 0.332 - 202SOL OW 604 1.661 0.586 0.705 - 202SOL HW1 605 1.709 0.526 0.641 - 202SOL HW2 606 1.712 0.590 0.791 - 203SOL OW 607 0.300 0.868 0.062 - 203SOL HW1 608 0.340 0.903 0.147 - 203SOL HW2 609 0.216 0.818 0.083 - 204SOL OW 610 1.661 1.029 1.443 - 204SOL HW1 611 1.734 1.097 1.446 - 204SOL HW2 612 1.680 0.962 1.370 - 205SOL OW 613 0.980 0.158 1.719 - 205SOL HW1 614 0.947 0.239 1.670 - 205SOL HW2 615 0.912 0.131 1.788 - 206SOL OW 616 1.838 0.093 1.557 - 206SOL HW1 617 1.789 0.180 1.555 - 206SOL HW2 618 1.897 0.090 1.638 - 207SOL OW 619 1.139 0.505 0.956 - 207SOL HW1 620 1.126 0.406 0.949 - 207SOL HW2 621 1.221 0.523 1.011 - 208SOL OW 622 1.291 0.771 1.329 - 208SOL HW1 623 1.280 0.682 1.283 - 208SOL HW2 624 1.204 0.798 1.370 - 209SOL OW 625 1.091 0.103 1.122 - 209SOL HW1 626 1.168 0.160 1.152 - 209SOL HW2 627 1.088 0.101 1.022 - 210SOL OW 628 1.442 1.065 1.789 - 210SOL HW1 629 1.382 1.026 1.859 - 210SOL HW2 630 1.453 1.163 1.806 - 211SOL OW 631 0.829 1.788 0.562 - 211SOL HW1 632 0.861 1.883 0.569 - 211SOL HW2 633 0.794 1.758 0.650 - 212SOL OW 634 0.134 1.538 0.544 - 212SOL HW1 635 0.231 1.519 0.559 - 212SOL HW2 636 0.122 1.582 0.455 - 213SOL OW 637 0.124 0.148 1.329 - 213SOL HW1 638 0.212 0.137 1.376 - 213SOL HW2 639 0.050 0.132 1.394 - 214SOL OW 640 1.289 1.665 0.254 - 214SOL HW1 641 1.328 1.655 0.162 - 214SOL HW2 642 1.303 1.581 0.306 - 215SOL OW 643 1.284 0.269 1.513 - 215SOL HW1 644 1.227 0.335 1.562 - 215SOL HW2 645 1.252 0.176 1.532 - 216SOL OW 646 0.178 1.847 0.446 - 216SOL HW1 647 0.156 1.809 0.356 - 216SOL HW2 648 0.276 1.868 0.450 - 217SOL OW 649 1.806 1.872 1.224 - 217SOL HW1 650 1.755 1.892 1.308 - 217SOL HW2 651 1.859 1.953 1.198 - 218SOL OW 652 1.039 0.970 0.237 - 218SOL HW1 653 1.040 0.898 0.307 - 218SOL HW2 654 0.972 1.040 0.263 - 219SOL OW 655 0.560 0.086 0.864 - 219SOL HW1 656 0.559 0.043 0.954 - 219SOL HW2 657 0.490 0.158 0.860 - 220SOL OW 658 0.791 1.006 1.206 - 220SOL HW1 659 0.884 0.973 1.190 - 220SOL HW2 660 0.744 0.945 1.269 - 221SOL OW 661 0.904 1.172 0.340 - 221SOL HW1 662 0.921 1.144 0.435 - 221SOL HW2 663 0.948 1.260 0.324 - 1.89868 1.89868 1.89868 +Generated with MDTraj, t= 0.0 + 663 + 1HOH O 1 0.696 1.330 1.211 + 1HOH H1 2 0.662 1.236 1.203 + 1HOH H2 3 0.790 1.334 1.179 + 2HOH O 4 0.700 0.289 0.376 + 2HOH H1 5 0.714 0.211 0.436 + 2HOH H2 6 0.629 0.348 0.413 + 3HOH O 7 1.480 0.088 0.482 + 3HOH H1 8 1.417 0.022 0.442 + 3HOH H2 9 1.494 0.066 0.579 + 4HOH O 10 0.131 1.339 0.001 + 4HOH H1 11 0.222 1.299 0.000 + 4HOH H2 12 0.129 1.420 -0.058 + 5HOH O 13 0.962 0.163 0.279 + 5HOH H1 14 1.026 0.106 0.228 + 5HOH H2 15 0.890 0.197 0.217 + 6HOH O 16 0.467 1.884 0.461 + 6HOH H1 17 0.481 1.803 0.518 + 6HOH H2 18 0.555 1.922 0.435 + 7HOH O 19 1.823 0.625 0.991 + 7HOH H1 20 1.782 0.683 1.062 + 7HOH H2 21 1.814 0.529 1.018 + 8HOH O 22 0.897 1.672 0.851 + 8HOH H1 23 0.924 1.768 0.859 + 8HOH H2 24 0.855 1.642 0.936 + 9HOH O 25 0.394 1.470 0.608 + 9HOH H1 26 0.405 1.562 0.646 + 9HOH H2 27 0.459 1.457 0.533 + 10HOH O 28 0.885 0.012 1.512 + 10HOH H1 29 0.951 0.045 1.580 + 10HOH H2 30 0.902 -0.085 1.494 + 11HOH O 31 0.593 0.207 1.823 + 11HOH H1 32 0.583 0.161 1.735 + 11HOH H2 33 0.521 0.177 1.885 + 12HOH O 34 0.873 1.618 1.189 + 12HOH H1 35 0.790 1.658 1.150 + 12HOH H2 36 0.882 1.523 1.159 + 13HOH O 37 1.148 0.480 1.640 + 13HOH H1 38 1.052 0.472 1.613 + 13HOH H2 39 1.168 0.418 1.715 + 14HOH O 40 0.564 1.866 1.107 + 14HOH H1 41 0.576 1.942 1.171 + 14HOH H2 42 0.495 1.803 1.142 + 15HOH O 43 1.305 0.250 1.219 + 15HOH H1 44 1.356 0.178 1.170 + 15HOH H2 45 1.330 0.248 1.316 + 16HOH O 46 1.817 1.238 0.153 + 16HOH H1 47 1.799 1.309 0.221 + 16HOH H2 48 1.889 1.269 0.091 + 17HOH O 49 0.082 0.102 0.813 + 17HOH H1 50 0.127 0.143 0.892 + 17HOH H2 51 0.107 0.005 0.808 + 18HOH O 52 1.292 0.522 1.217 + 18HOH H1 53 1.390 0.524 1.196 + 18HOH H2 54 1.263 0.428 1.232 + 19HOH O 55 1.495 0.631 1.810 + 19HOH H1 56 1.486 0.679 1.897 + 19HOH H2 57 1.466 0.691 1.736 + 20HOH O 58 1.416 0.951 1.145 + 20HOH H1 59 1.479 0.900 1.086 + 20HOH H2 60 1.367 0.886 1.203 + 21HOH O 61 0.915 1.185 0.938 + 21HOH H1 62 0.909 1.091 0.905 + 21HOH H2 63 0.834 1.236 0.908 + 22HOH O 64 1.654 1.787 1.011 + 22HOH H1 65 1.720 1.789 1.085 + 22HOH H2 66 1.680 1.716 0.945 + 23HOH O 67 0.345 0.871 0.845 + 23HOH H1 68 0.368 0.800 0.911 + 23HOH H2 69 0.246 0.884 0.843 + 24HOH O 70 1.769 0.692 1.599 + 24HOH H1 71 1.745 0.601 1.632 + 24HOH H2 72 1.686 0.744 1.580 + 25HOH O 73 1.649 1.799 1.744 + 25HOH H1 74 1.599 1.730 1.692 + 25HOH H2 75 1.657 1.882 1.690 + 26HOH O 76 1.592 0.543 0.324 + 26HOH H1 77 1.562 0.621 0.379 + 26HOH H2 78 1.542 0.543 0.237 + 27HOH O 79 0.857 1.079 1.819 + 27HOH H1 80 0.838 0.994 1.867 + 27HOH H2 81 0.954 1.084 1.796 + 28HOH O 82 1.889 1.288 1.639 + 28HOH H1 83 1.900 1.192 1.614 + 28HOH H2 84 1.925 1.302 1.732 + 29HOH O 85 1.249 1.136 1.061 + 29HOH H1 86 1.265 1.182 0.973 + 29HOH H2 87 1.327 1.076 1.081 + 30HOH O 88 0.911 0.389 1.562 + 30HOH H1 89 0.896 0.356 1.468 + 30HOH H2 90 0.844 0.461 1.582 + 31HOH O 91 0.305 1.009 0.316 + 31HOH H1 92 0.216 1.030 0.358 + 31HOH H2 93 0.362 1.091 0.318 + 32HOH O 94 0.357 0.611 0.586 + 32HOH H1 95 0.260 0.605 0.563 + 32HOH H2 96 0.368 0.661 0.672 + 33HOH O 97 0.235 0.159 1.592 + 33HOH H1 98 0.253 0.066 1.560 + 33HOH H2 99 0.217 0.158 1.690 + 34HOH O 100 1.120 1.156 1.750 + 34HOH H1 101 1.141 1.078 1.808 + 34HOH H2 102 1.203 1.208 1.730 + 35HOH O 103 0.884 0.948 0.800 + 35HOH H1 104 0.786 0.946 0.819 + 35HOH H2 105 0.929 0.871 0.845 + 36HOH O 106 0.697 1.207 0.172 + 36HOH H1 107 0.683 1.177 0.077 + 36HOH H2 108 0.771 1.154 0.213 + 37HOH O 109 0.366 1.702 1.207 + 37HOH H1 110 0.277 1.682 1.166 + 37HOH H2 111 0.354 1.760 1.287 + 38HOH O 112 1.675 0.923 1.880 + 38HOH H1 113 1.749 0.906 1.816 + 38HOH H2 114 1.605 0.980 1.836 + 39HOH O 115 0.889 0.173 1.293 + 39HOH H1 116 0.898 0.118 1.376 + 39HOH H2 117 0.967 0.156 1.233 + 40HOH O 118 0.826 0.670 1.527 + 40HOH H1 119 0.755 0.718 1.580 + 40HOH H2 120 0.904 0.731 1.514 + 41HOH O 121 0.164 1.077 1.118 + 41HOH H1 122 0.071 1.067 1.082 + 41HOH H2 123 0.217 1.138 1.059 + 42HOH O 124 0.794 0.860 0.062 + 42HOH H1 125 0.863 0.853 0.134 + 42HOH H2 126 0.768 0.768 0.032 + 43HOH O 127 0.935 0.466 0.351 + 43HOH H1 128 1.010 0.418 0.398 + 43HOH H2 129 0.863 0.400 0.328 + 44HOH O 130 1.042 1.515 1.774 + 44HOH H1 131 1.051 1.431 1.721 + 44HOH H2 132 1.106 1.584 1.739 + 45HOH O 133 0.732 1.279 1.647 + 45HOH H1 134 0.762 1.206 1.708 + 45HOH H2 135 0.796 1.286 1.570 + 46HOH O 136 0.202 0.654 0.985 + 46HOH H1 137 0.218 0.645 1.083 + 46HOH H2 138 0.109 0.688 0.969 + 47HOH O 139 1.778 0.898 0.424 + 47HOH H1 140 1.723 0.868 0.502 + 47HOH H2 141 1.814 0.818 0.376 + 48HOH O 142 1.077 0.576 0.664 + 48HOH H1 143 1.114 0.666 0.685 + 48HOH H2 144 1.068 0.523 0.748 + 49HOH O 145 1.148 1.766 1.268 + 49HOH H1 146 1.119 1.843 1.210 + 49HOH H2 147 1.067 1.722 1.307 + 50HOH O 148 0.703 1.844 0.294 + 50HOH H1 149 0.751 1.830 0.380 + 50HOH H2 150 0.766 1.884 0.227 + 51HOH O 151 1.011 1.451 0.236 + 51HOH H1 152 0.929 1.478 0.185 + 51HOH H2 153 1.006 1.488 0.329 + 52HOH O 154 0.494 0.588 0.166 + 52HOH H1 155 0.486 0.655 0.240 + 52HOH H2 156 0.411 0.591 0.110 + 53HOH O 157 1.009 0.049 0.824 + 53HOH H1 158 0.952 0.129 0.805 + 53HOH H2 159 1.079 0.040 0.753 + 54HOH O 160 0.024 1.703 1.550 + 54HOH H1 161 -0.002 1.798 1.534 + 54HOH H2 162 -0.019 1.645 1.480 + 55HOH O 163 1.513 1.624 1.564 + 55HOH H1 164 1.507 1.674 1.478 + 55HOH H2 165 1.554 1.534 1.547 + 56HOH O 166 1.414 1.776 1.318 + 56HOH H1 167 1.316 1.781 1.295 + 56HOH H2 168 1.465 1.739 1.241 + 57HOH O 169 1.124 0.979 1.432 + 57HOH H1 170 1.222 0.978 1.452 + 57HOH H2 171 1.081 1.057 1.478 + 58HOH O 172 1.430 0.630 0.950 + 58HOH H1 173 1.428 0.541 0.904 + 58HOH H2 174 1.479 0.621 1.037 + 59HOH O 175 1.710 0.176 0.380 + 59HOH H1 176 1.786 0.168 0.443 + 59HOH H2 177 1.630 0.127 0.417 + 60HOH O 178 0.508 1.384 1.751 + 60HOH H1 179 0.459 1.312 1.800 + 60HOH H2 180 0.595 1.349 1.718 + 61HOH O 181 1.402 0.376 0.412 + 61HOH H1 182 1.474 0.439 0.384 + 61HOH H2 183 1.443 0.295 0.454 + 62HOH O 184 0.530 1.733 0.710 + 62HOH H1 185 0.502 1.819 0.754 + 62HOH H2 186 0.572 1.674 0.778 + 63HOH O 187 1.169 1.247 0.181 + 63HOH H1 188 1.124 1.336 0.179 + 63HOH H2 189 1.119 1.183 0.123 + 64HOH O 190 0.987 0.755 0.963 + 64HOH H1 191 1.033 0.667 0.952 + 64HOH H2 192 1.048 0.818 1.011 + 65HOH O 193 1.473 0.090 1.065 + 65HOH H1 194 1.427 0.098 0.976 + 65HOH H2 195 1.544 0.020 1.059 + 66HOH O 196 1.340 1.311 1.703 + 66HOH H1 197 1.394 1.384 1.746 + 66HOH H2 198 1.355 1.311 1.605 + 67HOH O 199 0.071 0.349 0.244 + 67HOH H1 200 0.156 0.331 0.294 + 67HOH H2 201 0.040 0.265 0.200 + 68HOH O 202 1.491 0.458 1.481 + 68HOH H1 203 1.530 0.429 1.393 + 68HOH H2 204 1.410 0.404 1.501 + 69HOH O 205 0.326 1.525 0.182 + 69HOH H1 206 0.383 1.604 0.158 + 69HOH H2 207 0.353 1.447 0.126 + 70HOH O 208 1.511 0.008 0.720 + 70HOH H1 209 1.531 0.083 0.784 + 70HOH H2 210 1.583 -0.060 0.725 + 71HOH O 211 1.207 0.721 1.830 + 71HOH H1 212 1.147 0.665 1.887 + 71HOH H2 213 1.218 0.677 1.740 + 72HOH O 214 1.883 0.995 0.795 + 72HOH H1 215 1.882 1.055 0.875 + 72HOH H2 216 1.789 0.979 0.765 + 73HOH O 217 1.261 0.202 0.278 + 73HOH H1 218 1.234 0.226 0.185 + 73HOH H2 219 1.309 0.279 0.320 + 74HOH O 220 0.138 0.431 1.384 + 74HOH H1 221 0.202 0.439 1.460 + 74HOH H2 222 0.135 0.337 1.352 + 75HOH O 223 1.231 0.791 0.752 + 75HOH H1 224 1.275 0.878 0.732 + 75HOH H2 225 1.293 0.734 0.806 + 76HOH O 226 0.071 1.631 0.269 + 76HOH H1 227 0.033 1.670 0.185 + 76HOH H2 228 0.147 1.570 0.246 + 77HOH O 229 0.160 0.236 1.047 + 77HOH H1 230 0.255 0.252 1.021 + 77HOH H2 231 0.157 0.185 1.133 + 78HOH O 232 1.458 1.448 0.464 + 78HOH H1 233 1.484 1.543 0.444 + 78HOH H2 234 1.360 1.444 0.481 + 79HOH O 235 0.449 1.250 0.283 + 79HOH H1 236 0.546 1.228 0.272 + 79HOH H2 237 0.439 1.336 0.332 + 80HOH O 238 0.113 1.558 1.755 + 80HOH H1 239 0.072 1.613 1.682 + 80HOH H2 240 0.208 1.587 1.770 + 81HOH O 241 0.365 0.421 0.927 + 81HOH H1 242 0.451 0.449 0.882 + 81HOH H2 243 0.301 0.498 0.925 + 82HOH O 244 1.439 1.232 0.277 + 82HOH H1 245 1.462 1.288 0.357 + 82HOH H2 246 1.339 1.227 0.268 + 83HOH O 247 1.019 0.524 0.076 + 83HOH H1 248 0.951 0.563 0.013 + 83HOH H2 249 0.975 0.501 0.163 + 84HOH O 250 1.564 0.546 1.174 + 84HOH H1 251 1.584 0.451 1.150 + 84HOH H2 252 1.636 0.581 1.234 + 85HOH O 253 0.617 0.087 1.548 + 85HOH H1 254 0.706 0.051 1.577 + 85HOH H2 255 0.630 0.143 1.465 + 86HOH O 256 1.772 0.396 0.536 + 86HOH H1 257 1.724 0.388 0.449 + 86HOH H2 258 1.841 0.324 0.543 + 87HOH O 259 0.398 0.674 1.746 + 87HOH H1 260 0.408 0.725 1.661 + 87HOH H2 261 0.466 0.706 1.812 + 88HOH O 262 1.396 1.007 1.508 + 88HOH H1 263 1.406 1.008 1.608 + 88HOH H2 264 1.486 1.008 1.465 + 89HOH O 265 0.366 0.124 0.077 + 89HOH H1 266 0.331 0.183 0.150 + 89HOH H2 267 0.292 0.101 0.014 + 90HOH O 268 0.514 0.554 1.390 + 90HOH H1 269 0.511 0.500 1.474 + 90HOH H2 270 0.564 0.639 1.408 + 91HOH O 271 1.575 0.885 0.927 + 91HOH H1 272 1.578 0.942 0.844 + 91HOH H2 273 1.543 0.793 0.902 + 92HOH O 274 1.838 1.463 0.703 + 92HOH H1 275 1.786 1.384 0.671 + 92HOH H2 276 1.910 1.484 0.637 + 93HOH O 277 1.517 1.000 0.374 + 93HOH H1 278 1.616 0.994 0.387 + 93HOH H2 279 1.492 1.096 0.357 + 94HOH O 280 0.967 0.989 0.542 + 94HOH H1 281 1.012 0.905 0.514 + 94HOH H2 282 0.930 0.979 0.634 + 95HOH O 283 1.422 1.287 1.433 + 95HOH H1 284 1.498 1.336 1.477 + 95HOH H2 285 1.452 1.196 1.405 + 96HOH O 286 1.496 0.709 0.495 + 96HOH H1 287 1.453 0.796 0.521 + 96HOH H2 288 1.557 0.679 0.568 + 97HOH O 289 1.538 0.161 1.635 + 97HOH H1 290 1.551 0.256 1.665 + 97HOH H2 291 1.442 0.137 1.641 + 98HOH O 292 0.554 0.834 1.604 + 98HOH H1 293 0.587 0.873 1.518 + 98HOH H2 294 0.522 0.908 1.664 + 99HOH O 295 1.661 1.673 0.286 + 99HOH H1 296 1.635 1.738 0.215 + 99HOH H2 297 1.714 1.720 0.356 + 100HOH O 298 0.383 1.225 0.692 + 100HOH H1 299 0.293 1.187 0.668 + 100HOH H2 300 0.387 1.321 0.665 + 101HOH O 301 0.328 0.250 0.345 + 101HOH H1 302 0.384 0.331 0.364 + 101HOH H2 303 0.367 0.171 0.393 + 102HOH O 304 0.879 0.142 0.534 + 102HOH H1 305 0.915 0.160 0.443 + 102HOH H2 306 0.919 0.207 0.599 + 103HOH O 307 0.625 0.174 1.286 + 103HOH H1 308 0.725 0.178 1.292 + 103HOH H2 309 0.591 0.257 1.242 + 104HOH O 310 0.512 1.770 0.105 + 104HOH H1 311 0.582 1.764 0.176 + 104HOH H2 312 0.456 1.851 0.119 + 105HOH O 313 0.128 1.738 0.835 + 105HOH H1 314 0.157 1.667 0.771 + 105HOH H2 315 0.141 1.706 0.929 + 106HOH O 316 1.504 0.771 0.146 + 106HOH H1 317 1.539 0.855 0.105 + 106HOH H2 318 1.469 0.791 0.237 + 107HOH O 319 1.879 0.052 0.174 + 107HOH H1 320 1.836 -0.032 0.141 + 107HOH H2 321 1.815 0.102 0.233 + 108HOH O 322 1.355 1.642 1.073 + 108HOH H1 323 1.285 1.642 1.144 + 108HOH H2 324 1.312 1.626 0.984 + 109HOH O 325 0.088 1.666 1.105 + 109HOH H1 326 0.020 1.708 1.164 + 109HOH H2 327 0.047 1.588 1.057 + 110HOH O 328 1.787 1.410 0.349 + 110HOH H1 329 1.729 1.483 0.314 + 110HOH H2 330 1.866 1.450 0.396 + 111HOH O 331 0.103 1.034 1.547 + 111HOH H1 332 0.120 1.003 1.453 + 111HOH H2 333 0.060 0.961 1.600 + 112HOH O 334 1.681 1.498 1.111 + 112HOH H1 335 1.587 1.522 1.086 + 112HOH H2 336 1.728 1.463 1.031 + 113HOH O 337 1.809 0.303 1.792 + 113HOH H1 338 1.796 0.402 1.803 + 113HOH H2 339 1.759 0.255 1.863 + 114HOH O 340 1.174 0.126 0.619 + 114HOH H1 341 1.168 0.213 0.570 + 114HOH H2 342 1.173 0.051 0.553 + 115HOH O 343 1.219 1.853 0.415 + 115HOH H1 344 1.221 1.940 0.365 + 115HOH H2 345 1.222 1.777 0.351 + 116HOH O 346 0.060 1.438 0.935 + 116HOH H1 347 0.139 1.377 0.937 + 116HOH H2 348 0.024 1.443 0.842 + 117HOH O 349 0.654 1.243 0.793 + 117HOH H1 350 0.568 1.242 0.741 + 117HOH H2 351 0.668 1.154 0.836 + 118HOH O 352 0.302 0.428 1.591 + 118HOH H1 353 0.305 0.329 1.607 + 118HOH H2 354 0.258 0.473 1.668 + 119HOH O 355 1.833 0.578 0.237 + 119HOH H1 356 1.744 0.552 0.273 + 119HOH H2 357 1.892 0.497 0.231 + 120HOH O 358 1.053 0.933 1.175 + 120HOH H1 359 1.099 1.011 1.133 + 120HOH H2 360 1.077 0.928 1.271 + 121HOH O 361 1.842 1.185 1.010 + 121HOH H1 362 1.747 1.199 1.039 + 121HOH H2 363 1.884 1.273 0.990 + 122HOH O 364 0.009 1.125 0.375 + 122HOH H1 365 -0.039 1.039 0.393 + 122HOH H2 366 -0.031 1.170 0.295 + 123HOH O 367 0.033 0.152 0.544 + 123HOH H1 368 0.077 0.070 0.508 + 123HOH H2 369 0.051 0.158 0.643 + 124HOH O 370 1.208 1.437 0.472 + 124HOH H1 371 1.166 1.347 0.475 + 124HOH H2 372 1.141 1.506 0.501 + 125HOH O 373 0.045 0.850 1.728 + 125HOH H1 374 -0.022 0.785 1.692 + 125HOH H2 375 0.094 0.808 1.804 + 126HOH O 376 1.809 0.580 1.342 + 126HOH H1 377 1.801 0.635 1.425 + 126HOH H2 378 1.899 0.535 1.341 + 127HOH O 379 0.723 0.600 0.019 + 127HOH H1 380 0.640 0.588 0.073 + 127HOH H2 381 0.718 0.545 -0.064 + 128HOH O 382 1.886 1.213 1.303 + 128HOH H1 383 1.937 1.171 1.228 + 128HOH H2 384 1.950 1.258 1.366 + 129HOH O 385 1.794 0.354 1.067 + 129HOH H1 386 1.744 0.306 1.139 + 129HOH H2 387 1.891 0.328 1.071 + 130HOH O 388 0.373 1.214 0.026 + 130HOH H1 389 0.389 1.125 -0.016 + 130HOH H2 390 0.391 1.208 0.124 + 131HOH O 391 1.739 0.253 0.818 + 131HOH H1 392 1.760 0.289 0.909 + 131HOH H2 393 1.821 0.211 0.779 + 132HOH O 394 0.295 1.267 0.973 + 132HOH H1 395 0.347 1.332 1.027 + 132HOH H2 396 0.350 1.235 0.896 + 133HOH O 397 1.197 1.151 0.433 + 133HOH H1 398 1.163 1.173 0.342 + 133HOH H2 399 1.128 1.098 0.482 + 134HOH O 400 1.280 1.694 1.706 + 134HOH H1 401 1.313 1.674 1.798 + 134HOH H2 402 1.349 1.668 1.639 + 135HOH O 403 0.940 1.566 0.474 + 135HOH H1 404 0.899 1.507 0.544 + 135HOH H2 405 0.920 1.661 0.495 + 136HOH O 406 1.494 0.719 1.534 + 136HOH H1 407 1.483 0.623 1.507 + 136HOH H2 408 1.457 0.778 1.462 + 137HOH O 409 1.665 1.292 0.576 + 137HOH H1 410 1.585 1.351 0.562 + 137HOH H2 411 1.723 1.295 0.495 + 138HOH O 412 0.282 0.618 1.248 + 138HOH H1 413 0.211 0.571 1.299 + 138HOH H2 414 0.364 0.627 1.306 + 139HOH O 415 0.123 0.138 1.846 + 139HOH H1 416 0.081 0.100 1.928 + 139HOH H2 417 0.060 0.203 1.803 + 140HOH O 418 0.625 0.462 1.693 + 140HOH H1 419 0.628 0.368 1.726 + 140HOH H2 420 0.534 0.500 1.710 + 141HOH O 421 1.160 1.540 0.826 + 141HOH H1 422 1.072 1.584 0.840 + 141HOH H2 423 1.216 1.597 0.766 + 142HOH O 424 1.302 0.181 0.869 + 142HOH H1 425 1.247 0.144 0.793 + 142HOH H2 426 1.355 0.259 0.837 + 143HOH O 427 0.573 1.463 0.429 + 143HOH H1 428 0.596 1.475 0.333 + 143HOH H2 429 0.653 1.481 0.485 + 144HOH O 430 1.766 0.551 1.871 + 144HOH H1 431 1.672 0.582 1.855 + 144HOH H2 432 1.786 0.556 1.969 + 145HOH O 433 0.593 0.573 0.850 + 145HOH H1 434 0.649 0.573 0.767 + 145HOH H2 435 0.647 0.604 0.927 + 146HOH O 436 0.292 1.814 1.527 + 146HOH H1 437 0.210 1.757 1.536 + 146HOH H2 438 0.366 1.774 1.580 + 147HOH O 439 0.785 1.452 0.690 + 147HOH H1 440 0.754 1.365 0.726 + 147HOH H2 441 0.813 1.512 0.765 + 148HOH O 442 0.839 0.332 1.063 + 148HOH H1 443 0.741 0.317 1.050 + 148HOH H2 444 0.866 0.302 1.154 + 149HOH O 445 0.058 0.589 0.525 + 149HOH H1 446 0.006 0.511 0.560 + 149HOH H2 447 0.040 0.600 0.427 + 150HOH O 448 0.465 1.440 1.135 + 150HOH H1 449 0.405 1.498 1.189 + 150HOH H2 450 0.548 1.419 1.188 + 151HOH O 451 0.728 0.846 0.499 + 151HOH H1 452 0.805 0.909 0.506 + 151HOH H2 453 0.650 0.884 0.549 + 152HOH O 454 1.554 1.304 0.058 + 152HOH H1 455 1.647 1.276 0.080 + 152HOH H2 456 1.491 1.269 0.127 + 153HOH O 457 1.038 1.342 1.540 + 153HOH H1 458 1.095 1.321 1.461 + 153HOH H2 459 1.055 1.275 1.612 + 154HOH O 460 0.141 1.144 0.629 + 154HOH H1 461 0.091 1.068 0.670 + 154HOH H2 462 0.097 1.169 0.543 + 155HOH O 463 0.487 0.968 0.588 + 155HOH H1 464 0.484 1.067 0.603 + 155HOH H2 465 0.437 0.922 0.661 + 156HOH O 466 1.199 1.273 1.267 + 156HOH H1 467 1.220 1.216 1.188 + 156HOH H2 468 1.282 1.290 1.320 + 157HOH O 469 1.574 1.179 1.133 + 157HOH H1 470 1.519 1.098 1.151 + 157HOH H2 471 1.559 1.247 1.204 + 158HOH O 472 1.180 0.305 0.038 + 158HOH H1 473 1.129 0.219 0.026 + 158HOH H2 474 1.115 0.380 0.051 + 159HOH O 475 1.822 1.542 1.345 + 159HOH H1 476 1.762 1.526 1.266 + 159HOH H2 477 1.902 1.483 1.337 + 160HOH O 478 0.621 0.817 1.309 + 160HOH H1 479 0.532 0.861 1.297 + 160HOH H2 480 0.644 0.764 1.228 + 161HOH O 481 1.527 1.801 0.092 + 161HOH H1 482 1.563 1.800 -0.001 + 161HOH H2 483 1.517 1.896 0.122 + 162HOH O 484 0.796 1.638 1.783 + 162HOH H1 485 0.887 1.595 1.780 + 162HOH H2 486 0.744 1.610 1.703 + 163HOH O 487 1.311 1.717 0.656 + 163HOH H1 488 1.368 1.774 0.715 + 163HOH H2 489 1.255 1.775 0.596 + 164HOH O 490 0.583 1.677 1.545 + 164HOH H1 491 0.557 1.650 1.638 + 164HOH H2 492 0.601 1.776 1.544 + 165HOH O 493 1.751 1.734 0.677 + 165HOH H1 494 1.753 1.634 0.680 + 165HOH H2 495 1.842 1.769 0.696 + 166HOH O 496 1.870 1.732 0.008 + 166HOH H1 497 1.921 1.652 -0.022 + 166HOH H2 498 1.797 1.752 -0.057 + 167HOH O 499 0.640 0.987 0.904 + 167HOH H1 500 0.549 0.946 0.892 + 167HOH H2 501 0.666 0.982 1.000 + 168HOH O 502 1.603 0.268 1.221 + 168HOH H1 503 1.569 0.217 1.142 + 168HOH H2 504 1.601 0.210 1.302 + 169HOH O 505 0.906 1.633 1.458 + 169HOH H1 506 0.875 1.614 1.365 + 169HOH H2 507 0.927 1.547 1.504 + 170HOH O 508 1.189 1.250 0.793 + 170HOH H1 509 1.103 1.229 0.841 + 170HOH H2 510 1.193 1.348 0.775 + 171HOH O 511 1.238 0.968 0.029 + 171HOH H1 512 1.178 0.973 0.109 + 171HOH H2 513 1.247 0.873 0.000 + 172HOH O 514 0.686 1.528 0.171 + 172HOH H1 515 0.669 1.439 0.128 + 172HOH H2 516 0.721 1.592 0.102 + 173HOH O 517 1.656 1.405 1.532 + 173HOH H1 518 1.708 1.443 1.456 + 173HOH H2 519 1.719 1.374 1.604 + 174HOH O 520 0.423 1.458 1.499 + 174HOH H1 521 0.436 1.424 1.592 + 174HOH H2 522 0.492 1.528 1.480 + 175HOH O 523 0.353 1.022 1.710 + 175HOH H1 524 0.339 0.932 1.753 + 175HOH H2 525 0.276 1.041 1.648 + 176HOH O 526 0.952 1.355 1.146 + 176HOH H1 527 0.955 1.295 1.066 + 176HOH H2 528 1.025 1.330 1.210 + 177HOH O 529 0.967 0.736 0.400 + 177HOH H1 530 0.873 0.740 0.434 + 177HOH H2 531 0.998 0.640 0.398 + 178HOH O 532 1.339 1.036 0.641 + 178HOH H1 533 1.320 1.041 0.542 + 178HOH H2 534 1.284 1.105 0.688 + 179HOH O 535 1.220 0.037 1.623 + 179HOH H1 536 1.139 0.068 1.673 + 179HOH H2 537 1.247 -0.053 1.656 + 180HOH O 538 1.772 0.914 1.198 + 180HOH H1 539 1.733 0.907 1.106 + 180HOH H2 540 1.821 1.001 1.207 + 181HOH O 541 0.357 0.917 1.252 + 181HOH H1 542 0.319 1.003 1.219 + 181HOH H2 543 0.284 0.850 1.264 + 182HOH O 544 1.095 0.032 0.106 + 182HOH H1 545 1.006 0.005 0.071 + 182HOH H2 546 1.149 -0.050 0.127 + 183HOH O 547 1.638 0.241 0.105 + 183HOH H1 548 1.556 0.294 0.085 + 183HOH H2 549 1.654 0.239 0.203 + 184HOH O 550 1.424 0.409 0.074 + 184HOH H1 551 1.334 0.367 0.061 + 184HOH H2 552 1.432 0.489 0.013 + 185HOH O 553 1.141 0.374 0.507 + 185HOH H1 554 1.111 0.454 0.560 + 185HOH H2 555 1.235 0.387 0.477 + 186HOH O 556 1.414 1.560 0.025 + 186HOH H1 557 1.465 1.473 0.022 + 186HOH H2 558 1.475 1.633 0.055 + 187HOH O 559 0.162 1.409 1.425 + 187HOH H1 560 0.259 1.423 1.448 + 187HOH H2 561 0.113 1.379 1.506 + 188HOH O 562 0.051 0.764 0.094 + 188HOH H1 563 -0.001 0.837 0.139 + 188HOH H2 564 0.026 0.676 0.135 + 189HOH O 565 0.780 0.301 0.100 + 189HOH H1 566 0.735 0.335 0.182 + 189HOH H2 567 0.713 0.293 0.026 + 190HOH O 568 0.386 1.643 1.804 + 190HOH H1 569 0.424 1.550 1.798 + 190HOH H2 570 0.433 1.693 1.876 + 191HOH O 571 0.797 0.516 0.631 + 191HOH H1 572 0.761 0.518 0.538 + 191HOH H2 573 0.895 0.539 0.630 + 192HOH O 574 0.518 0.805 0.318 + 192HOH H1 575 0.596 0.824 0.377 + 192HOH H2 576 0.445 0.871 0.336 + 193HOH O 577 0.532 0.404 1.163 + 193HOH H1 578 0.476 0.443 1.090 + 193HOH H2 579 0.519 0.456 1.247 + 194HOH O 580 0.918 0.322 0.803 + 194HOH H1 581 0.853 0.367 0.742 + 194HOH H2 582 0.885 0.328 0.897 + 195HOH O 583 0.625 1.620 0.963 + 195HOH H1 584 0.606 1.715 0.990 + 195HOH H2 585 0.566 1.558 1.015 + 196HOH O 586 1.472 0.375 0.769 + 196HOH H1 587 1.569 0.366 0.790 + 196HOH H2 588 1.459 0.450 0.705 + 197HOH O 589 0.804 1.893 0.016 + 197HOH H1 590 0.794 1.803 -0.028 + 197HOH H2 591 0.716 1.941 0.012 + 198HOH O 592 0.763 0.617 1.051 + 198HOH H1 593 0.842 0.677 1.037 + 198HOH H2 594 0.794 0.526 1.076 + 199HOH O 595 1.608 0.049 1.388 + 199HOH H1 596 1.588 0.091 1.477 + 199HOH H2 597 1.535 -0.014 1.363 + 200HOH O 598 1.605 1.044 0.705 + 200HOH H1 599 1.509 1.025 0.684 + 200HOH H2 600 1.630 1.133 0.668 + 201HOH O 601 0.510 0.468 0.424 + 201HOH H1 602 0.457 0.536 0.476 + 201HOH H2 603 0.526 0.502 0.332 + 202HOH O 604 1.661 0.586 0.705 + 202HOH H1 605 1.709 0.526 0.641 + 202HOH H2 606 1.712 0.590 0.791 + 203HOH O 607 0.300 0.868 0.062 + 203HOH H1 608 0.340 0.903 0.147 + 203HOH H2 609 0.216 0.818 0.083 + 204HOH O 610 1.661 1.029 1.443 + 204HOH H1 611 1.734 1.097 1.446 + 204HOH H2 612 1.680 0.962 1.370 + 205HOH O 613 0.980 0.158 1.719 + 205HOH H1 614 0.947 0.239 1.670 + 205HOH H2 615 0.912 0.131 1.788 + 206HOH O 616 1.838 0.093 1.557 + 206HOH H1 617 1.789 0.180 1.555 + 206HOH H2 618 1.897 0.090 1.638 + 207HOH O 619 1.139 0.505 0.956 + 207HOH H1 620 1.126 0.406 0.949 + 207HOH H2 621 1.221 0.523 1.011 + 208HOH O 622 1.291 0.771 1.329 + 208HOH H1 623 1.280 0.682 1.283 + 208HOH H2 624 1.204 0.798 1.370 + 209HOH O 625 1.091 0.103 1.122 + 209HOH H1 626 1.168 0.160 1.152 + 209HOH H2 627 1.088 0.101 1.022 + 210HOH O 628 1.442 1.065 1.789 + 210HOH H1 629 1.382 1.026 1.859 + 210HOH H2 630 1.453 1.163 1.806 + 211HOH O 631 0.829 1.788 0.562 + 211HOH H1 632 0.861 1.883 0.569 + 211HOH H2 633 0.794 1.758 0.650 + 212HOH O 634 0.134 1.538 0.544 + 212HOH H1 635 0.231 1.519 0.559 + 212HOH H2 636 0.122 1.582 0.455 + 213HOH O 637 0.124 0.148 1.329 + 213HOH H1 638 0.212 0.137 1.376 + 213HOH H2 639 0.050 0.132 1.394 + 214HOH O 640 1.289 1.665 0.254 + 214HOH H1 641 1.328 1.655 0.162 + 214HOH H2 642 1.303 1.581 0.306 + 215HOH O 643 1.284 0.269 1.513 + 215HOH H1 644 1.227 0.335 1.562 + 215HOH H2 645 1.252 0.176 1.532 + 216HOH O 646 0.178 1.847 0.446 + 216HOH H1 647 0.156 1.809 0.356 + 216HOH H2 648 0.276 1.868 0.450 + 217HOH O 649 1.806 1.872 1.224 + 217HOH H1 650 1.755 1.892 1.308 + 217HOH H2 651 1.859 1.953 1.198 + 218HOH O 652 1.039 0.970 0.237 + 218HOH H1 653 1.040 0.898 0.307 + 218HOH H2 654 0.972 1.040 0.263 + 219HOH O 655 0.560 0.086 0.864 + 219HOH H1 656 0.559 0.043 0.954 + 219HOH H2 657 0.490 0.158 0.860 + 220HOH O 658 0.791 1.006 1.206 + 220HOH H1 659 0.884 0.973 1.190 + 220HOH H2 660 0.744 0.945 1.269 + 221HOH O 661 0.904 1.172 0.340 + 221HOH H1 662 0.921 1.144 0.435 + 221HOH H2 663 0.948 1.260 0.324 + 1.89868 1.89868 1.89868 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 diff --git a/test/data/water.map b/test/data/water.map index 3da31fc..cf6ad27 100644 --- a/test/data/water.map +++ b/test/data/water.map @@ -1,2 +1,2 @@ -[SOL] -W P4 OW HW1 HW2 +[HOH] +W P4 O H1 H2 diff --git a/test/test_mapping.py b/test/test_mapping.py index bff6cbd..facd57b 100644 --- a/test/test_mapping.py +++ b/test/test_mapping.py @@ -15,12 +15,12 @@ class DummyOptions: class MappingTest(unittest.TestCase): def test_mapping_create(self): - mapping = Mapping("test/data/water.map", DummyOptions) + mapping = Mapping('test/data/water.map', DummyOptions) self.assertEqual(1, len(mapping)) - self.assertTrue("SOL" in mapping) - self.assertEqual(1, len(mapping["SOL"])) - self.assertEqual(3, len(mapping["SOL"][0].atoms)) - self.assertEqual("OW", mapping["SOL"][0].atoms[0]) + self.assertTrue('HOH' in mapping) + self.assertEqual(1, len(mapping['HOH'])) + self.assertEqual(3, len(mapping['HOH'][0].atoms)) + self.assertEqual('O', mapping['HOH'][0].atoms[0]) def test_virtual_mapping_create(self): mapping = Mapping("test/data/martini3/naphthalene.map", DummyOptions) @@ -37,9 +37,9 @@ def test_mapping_apply(self): frame = Frame("test/data/water.gro") cg_frame = mapping.apply(frame) - self.assertEqual(frame.natoms, cg_frame.natoms) + self.assertEqual(frame.natoms / 3, cg_frame.natoms) - cg_frame.output("water-cg.gro", format="gro") + cg_frame.save("water-cg.gro") self.assertTrue(filecmp.cmp("test/data/water-cg.gro", "water-cg.gro")) os.remove("water-cg.gro") @@ -106,7 +106,7 @@ def test_mapping_weights_guess_mass(self): cg_frame = mapping.apply(frame) np.testing.assert_allclose(np.array([1.922575, 1.922575, 1.922575], dtype=np.float32), - cg_frame.residue(0).atom(2).coords, rtol=0.01) + cg_frame.residue(0).atom(0).coords, rtol=0.01) def test_virtual_mapping_weights_guess_mass(self): frame = Frame("test/data/martini3/four.gro") From 96f736846485f994b15f3761d1d6653f1466ffad Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 8 Sep 2020 20:27:37 +0100 Subject: [PATCH 098/251] test: Add function to compare trajectories --- pycgtool/util.py | 31 +++++++++++++++++++++++++++++++ test/test_util.py | 31 +++++++++++++++++++++++++++++++ 2 files changed, 62 insertions(+) diff --git a/pycgtool/util.py b/pycgtool/util.py index 94bc529..c94a3f6 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -13,6 +13,7 @@ import re import typing +import mdtraj import numpy as np logger = logging.getLogger(__name__) @@ -616,3 +617,33 @@ def any_starts_with(iterable, char): return iterable.startswith(char) else: return any(map(recurse, iterable)) + + +def compare_trajectories(*trajectory_files: typing.Iterable[str], + topology_file: str, + coords_only: bool = False) -> bool: + """Compare multiple trajectory files for equality. + + :param trajectory_files: Paths of trajectory file to compare + :param topology_file: Topology file path + :param coords_only: Only compare coordinates from trajectory - e.g. not box size + """ + ref_traj = mdtraj.load(trajectory_files[0], top=topology_file) + + for traj_file in trajectory_files[1:]: + try: + traj = mdtraj.load(traj_file, top=topology_file) + + except ValueError: + # Trajectory doesn't match topology + return False + + if coords_only: + if traj.xyz != ref_traj.xyz: + return False + + else: + if traj != ref_traj: + return False + + return True diff --git a/test/test_util.py b/test/test_util.py index 84983a6..bb3009f 100644 --- a/test/test_util.py +++ b/test/test_util.py @@ -7,6 +7,7 @@ import numpy as np import numpy.testing +from pycgtool import util from pycgtool.util import tuple_equivalent, extend_graph_chain, stat_moments, transpose_and_sample from pycgtool.util import dir_up, backup_file, sliding, r_squared, dist_with_pbc from pycgtool.util import SimpleEnum, FixedFormatUnpacker @@ -273,5 +274,35 @@ def test_file_write_lines_append(self): self.assertListEqual(lines, f.read().splitlines()) +class CompareTrajectoryTest(unittest.TestCase): + def test_compare_trajectory_single(self): + self.assertTrue(util.compare_trajectories( + 'test/data/sugar.gro', + 'test/data/sugar.gro', + topology_file='test/data/sugar.gro' + )) + + def test_compare_trajectory_single_false(self): + self.assertFalse(util.compare_trajectories( + 'test/data/sugar.gro', + 'test/data/water.gro', + topology_file='test/data/sugar.gro' + )) + + def test_compare_trajectory(self): + self.assertTrue(util.compare_trajectories( + 'test/data/sugar.xtc', + 'test/data/sugar.xtc', + topology_file='test/data/sugar.gro' + )) + + def test_compare_trajectory_false(self): + self.assertFalse(util.compare_trajectories( + 'test/data/sugar.xtc', + 'test/data/water.xtc', + topology_file='test/data/sugar.gro' + )) + + if __name__ == '__main__': unittest.main() From 0ede47c99d8667cae1ff38023c1a877b22ca0db7 Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 8 Sep 2020 21:57:52 +0100 Subject: [PATCH 099/251] fix: Distinguish between failure cases in traj cmp --- pycgtool/util.py | 38 +++++++++++++++++++++----------------- test/test_util.py | 22 ++++++++++++---------- 2 files changed, 33 insertions(+), 27 deletions(-) diff --git a/pycgtool/util.py b/pycgtool/util.py index c94a3f6..cf4fa6a 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -9,6 +9,7 @@ import logging import math import os +import pathlib import random import re import typing @@ -619,31 +620,34 @@ def any_starts_with(iterable, char): return any(map(recurse, iterable)) -def compare_trajectories(*trajectory_files: typing.Iterable[str], - topology_file: str, - coords_only: bool = False) -> bool: +def compare_trajectories(*trajectory_files: typing.Iterable[typing.Union[str, pathlib.Path]], + topology_file: typing.Union[str, pathlib.Path], + rtol: float = 0.001) -> bool: """Compare multiple trajectory files for equality. :param trajectory_files: Paths of trajectory file to compare :param topology_file: Topology file path :param coords_only: Only compare coordinates from trajectory - e.g. not box size """ - ref_traj = mdtraj.load(trajectory_files[0], top=topology_file) + ref_traj = mdtraj.load(str(trajectory_files[0]), top=str(topology_file)) for traj_file in trajectory_files[1:]: try: - traj = mdtraj.load(traj_file, top=topology_file) - - except ValueError: - # Trajectory doesn't match topology - return False - - if coords_only: - if traj.xyz != ref_traj.xyz: - return False - - else: - if traj != ref_traj: - return False + traj = mdtraj.load(str(traj_file), top=str(topology_file)) + + except ValueError as exc: + raise ValueError('Topology does not match') from exc + + # Conditions from Trajectory.__hash__ + if traj.topology != ref_traj.topology: + raise ValueError('Topology does not match') + if len(traj) != len(ref_traj): + raise ValueError('Length does not match') + if not np.allclose(traj.xyz, ref_traj.xyz, rtol=rtol): + raise ValueError('Coordinates do not match') + if not np.allclose(traj.time, ref_traj.time, rtol=rtol): + raise ValueError('Time does not match') + if not np.allclose(traj.unitcell_vectors, ref_traj.unitcell_vectors, rtol=rtol): + raise ValueError('Unitcell does not match') return True diff --git a/test/test_util.py b/test/test_util.py index bb3009f..950240f 100644 --- a/test/test_util.py +++ b/test/test_util.py @@ -283,11 +283,12 @@ def test_compare_trajectory_single(self): )) def test_compare_trajectory_single_false(self): - self.assertFalse(util.compare_trajectories( - 'test/data/sugar.gro', - 'test/data/water.gro', - topology_file='test/data/sugar.gro' - )) + with self.assertRaises(ValueError): + util.compare_trajectories( + 'test/data/sugar.gro', + 'test/data/water.gro', + topology_file='test/data/sugar.gro' + ) def test_compare_trajectory(self): self.assertTrue(util.compare_trajectories( @@ -297,11 +298,12 @@ def test_compare_trajectory(self): )) def test_compare_trajectory_false(self): - self.assertFalse(util.compare_trajectories( - 'test/data/sugar.xtc', - 'test/data/water.xtc', - topology_file='test/data/sugar.gro' - )) + with self.assertRaises(ValueError): + util.compare_trajectories( + 'test/data/sugar.xtc', + 'test/data/water.xtc', + topology_file='test/data/sugar.gro' + ) if __name__ == '__main__': From 50ec7156e790a8ed475414c95196e5861027e006 Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 8 Sep 2020 22:00:48 +0100 Subject: [PATCH 100/251] fix: Fix remaining test failures Correctly cast values to string for MDTraj Correct box vectors in reference files --- pycgtool/__main__.py | 37 +++++++++++++-------------- pycgtool/frame.py | 2 +- test/data/sugar_out.gro | 2 +- test/data/sugar_out.xtc | Bin 128128 -> 128128 bytes test/test_parsers_cfg.py | 11 ++++---- test/test_pycgtool.py | 53 +++++++++++++-------------------------- 6 files changed, 43 insertions(+), 62 deletions(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index 8afca1f..a936c76 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -27,9 +27,8 @@ def full_run(args): # Temporary shim while config options are refactored config = args - frame = Frame(gro=args.gro, - xtc=args.xtc, - itp=args.itp, + frame = Frame(topology_file=args.gro, + trajectory_file=args.xtc, frame_start=args.begin) out_dir = pathlib.Path(args.out_dir) @@ -47,36 +46,36 @@ def full_run(args): if args.map: logger.info("Mapping will be performed") - mapping = Mapping(args.map, config, itp=args.itp) - cgframe = mapping.apply(frame) - cgframe.output(out_gro_file, format=config.output) + mapping = Mapping(args.map, config, itp_filename=args.itp) + cg_frame = mapping.apply(frame) + cg_frame.save(out_gro_file) else: logger.info("Mapping will not be performed") - cgframe = frame + cg_frame = frame # Only measure bonds from GRO frame if no XTC is provided # Allows the user to get a topology from a single snapshot if args.bnd and args.xtc is None: - bonds.apply(cgframe) + bonds.apply(cg_frame) # Main loop - perform mapping and measurement on every frame in XTC def main_loop(): - nonlocal cgframe + nonlocal cg_frame if not frame.next_frame(): return False if args.map: - cgframe = mapping.apply(frame, cgframe=cgframe) + cgframe = mapping.apply(frame, cg_frame=cg_frame) if config.output_xtc: - cgframe.write_xtc(out_xtc_file) + cgframe.save(out_xtc_file) else: - cgframe = frame + cg_frame = frame if args.bnd: - bonds.apply(cgframe) + bonds.apply(cg_frame) return True @@ -113,25 +112,25 @@ def map_only(args): # Temporary shim while config options are refactored config = args - frame = Frame(gro=args.gro, xtc=args.xtc) + frame = Frame(topology_file=args.gro, trajectory_file=args.xtc) mapping = Mapping(args.map, config) out_dir = pathlib.Path(args.out_dir) out_gro_file = out_dir.joinpath(config.output_name + ".gro") out_xtc_file = out_dir.joinpath(config.output_name + ".xtc") - cgframe = mapping.apply(frame) - cgframe.output(out_gro_file, format=config.output) + cg_frame = mapping.apply(frame) + cg_frame.save(out_gro_file) if args.xtc and (config.output_xtc or args.outputxtc): # Main loop - perform mapping and measurement on every frame in XTC def main_loop(): - nonlocal cgframe + nonlocal cg_frame if not frame.next_frame(): return False - cgframe = mapping.apply(frame, cgframe=cgframe) - cgframe.write_xtc(out_xtc_file) + cg_frame = mapping.apply(frame, cg_frame=cg_frame) + cg_frame.save(out_xtc_file) return True numframes = frame.numframes - args.begin if args.end == -1 else args.end - args.begin diff --git a/pycgtool/frame.py b/pycgtool/frame.py index e76e96b..3553590 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -133,7 +133,7 @@ def add_atom(self, name: str, return self._topology.add_atom(name, element, residue) def save(self, filename, **kwargs): - self._trajectory.save(filename, **kwargs) + self._trajectory.save(str(filename), **kwargs) def add_frame_to_trajectory(self) -> None: xyz = np.array([atom.coords for atom in self._topology.atoms]) diff --git a/test/data/sugar_out.gro b/test/data/sugar_out.gro index 9115b5e..f5c3e7a 100644 --- a/test/data/sugar_out.gro +++ b/test/data/sugar_out.gro @@ -6,4 +6,4 @@ Alpha-allose in water 1ALLA C4 4 2.682 2.674 1.280 1ALLA C5 5 2.793 2.732 1.076 1ALLA O5 6 2.876 2.895 1.190 - 3.74699 3.74699 2.67438 + 3.74699 3.74699 2.67438 0.00000 0.00000 0.00000 0.00000 1.87349 1.87349 diff --git a/test/data/sugar_out.xtc b/test/data/sugar_out.xtc index 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zh$Ek7k=g(i+#nr~6!7iNMtHuF%Yb7bUKMeqS~*gmfj3R}l0izzlcY8QkDp&`0VQ0> zdN%V!a0Y{)44B-_>``4{iPuJ~{^W{p;cVbBAYK!(ILS`3N9OvSAOTc7(!J5XRreTQHX?{2Mg^W)9-JDbb>)wrmqXCm!z`DC4iwAMI zat~5pdYrZ`ku48#xN>iPUdoPKD!jVWT+V+$kka)JyTvV&c)}QH2YQse`lZSCI*X|A zOPIpD{6K2AbUy4qPGg5-Uc8K2#no-B>0Jlcb`?pQe zF?Pz(HFipsNB;Tnh$XM>2_tK`9S&aKxm}Vv_n<6kr2iOF-^eiCZ@7AG!13(A5l6N@ zORA7lI1$;#B96RqgiH||ZgR5UMjRQ!cjt$=Y5Css&~=5*-Ua0&_Yk=MFne+s+&|3j z=b&G&AP%1&PwI#qH<3C&kwMDb&7{8d3>Ae5boi$*13KCnqt9ObgOAh?ZsdY5if-o5 zKvKRgXQ%R*-PV)eg?|f$sljiAj&gv!H9iUtUf>hNQE;RrZ`Y3fvnCw7?&3ZBNEI0v zxyLxxHIihv&@Xft?Db7g@Mo(9$fGfAD{80$lf@fC<8if;$bfE#DQjkDZF7f?kEam3># zb&f671-9(fh{Fj(<{Vf$&mnf8tn Date: Thu, 10 Sep 2020 21:36:56 +0100 Subject: [PATCH 101/251] fix: Account for MDTraj renaming in mol mappings --- pycgtool/mapping.py | 35 +++++++++++++++++++++++++++++++++++ test/data/water.map | 4 ++-- test/test_mapping.py | 28 ++++++++++++++++++++++++---- 3 files changed, 61 insertions(+), 6 deletions(-) diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index 212e29e..3455b69 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -5,6 +5,7 @@ Each list corresponds to a single molecule. """ +import copy import json import logging import numpy as np @@ -12,6 +13,7 @@ import typing import mdtraj +from mdtraj.formats.pdb import PDBTrajectoryFile from .frame import Frame from .parsers import CFG, ITP @@ -174,6 +176,8 @@ def __init__(self, filename: str, options, itp_filename: str = None): else: bmap.weights = bmap.weights_dict[self._map_center] + self.rename_atoms() + @staticmethod def _itp_section_into_mol_map(mol_map: typing.List[BeadMap], itp_mol_entry, manual_charges: bool) -> None: @@ -250,6 +254,37 @@ def _mol_map_from_section( return mol_map, manual_charges + def rename_atoms(self) -> None: + """Rename residues and atoms in mapping according to MDTraj conventions. + + This means that users can create mappings using the same names as are + in the input topology file and not have this broken by MDTraj renaming + the residues and atoms. + """ + PDBTrajectoryFile._loadNameReplacementTables() + + atom_replacements = {} + for mol_name in list(self._mappings.keys()): + mol_map = copy.deepcopy(self._mappings[mol_name]) + + try: + mol_name = PDBTrajectoryFile._residueNameReplacements[mol_name] + atom_replacements = PDBTrajectoryFile._atomNameReplacements[mol_name] + + except KeyError: + continue + + self._mappings[mol_name] = mol_map + + for bead in mol_map: + bead.atoms = [ + atom_replacements[atom] + if atom in atom_replacements + else atom + for atom in bead.atoms + ] + pass + def __len__(self): return len(self._mappings) diff --git a/test/data/water.map b/test/data/water.map index cf6ad27..3da31fc 100644 --- a/test/data/water.map +++ b/test/data/water.map @@ -1,2 +1,2 @@ -[HOH] -W P4 O H1 H2 +[SOL] +W P4 OW HW1 HW2 diff --git a/test/test_mapping.py b/test/test_mapping.py index facd57b..e687048 100644 --- a/test/test_mapping.py +++ b/test/test_mapping.py @@ -15,12 +15,32 @@ class DummyOptions: class MappingTest(unittest.TestCase): def test_mapping_create(self): + """Test that a mapping can be correctly read from a file.""" mapping = Mapping('test/data/water.map', DummyOptions) - self.assertEqual(1, len(mapping)) + self.assertEqual(2, len(mapping)) # SOL and HOH + self.assertTrue('SOL' in mapping) + + sol_map = mapping['SOL'] + + self.assertEqual(1, len(sol_map)) + self.assertEqual(3, len(sol_map[0].atoms)) + self.assertEqual('OW', sol_map[0].atoms[0]) + self.assertEqual('HW1', sol_map[0].atoms[1]) + self.assertEqual('HW2', sol_map[0].atoms[2]) + + def test_mapping_rename(self): + """Test that an alternate mapping is created using MDTraj conventions.""" + mapping = Mapping('test/data/water.map', DummyOptions) + self.assertEqual(2, len(mapping)) # SOL and HOH self.assertTrue('HOH' in mapping) - self.assertEqual(1, len(mapping['HOH'])) - self.assertEqual(3, len(mapping['HOH'][0].atoms)) - self.assertEqual('O', mapping['HOH'][0].atoms[0]) + + sol_map = mapping['HOH'] + + self.assertEqual(1, len(sol_map)) + self.assertEqual(3, len(sol_map[0].atoms)) + self.assertEqual('O', sol_map[0].atoms[0]) + self.assertEqual('H1', sol_map[0].atoms[1]) + self.assertEqual('H2', sol_map[0].atoms[2]) def test_virtual_mapping_create(self): mapping = Mapping("test/data/martini3/naphthalene.map", DummyOptions) From c23eed90386df7c329840702a5f501b20fb6fc1a Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 11 Sep 2020 22:01:19 +0100 Subject: [PATCH 102/251] test: Add gromacs test directory to gitignore --- .gitignore | 1 + 1 file changed, 1 insertion(+) diff --git a/.gitignore b/.gitignore index 95c716f..eadc085 100644 --- a/.gitignore +++ b/.gitignore @@ -3,6 +3,7 @@ /*.itp* /*.xtc* /fftest.ff/ +/gromacs/ *.offsets # Dependencies and runtime From ff9952e5878eaf02366539046a27cf58cd4d02ea Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 11 Sep 2020 22:02:32 +0100 Subject: [PATCH 103/251] test: Fix tests for MDTraj renamed atoms --- test/test_parsers_cfg.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/test/test_parsers_cfg.py b/test/test_parsers_cfg.py index 5753d21..25a45e0 100644 --- a/test/test_parsers_cfg.py +++ b/test/test_parsers_cfg.py @@ -5,8 +5,8 @@ class TestParsersCFG(unittest.TestCase): - water_name = 'HOH' - watline = ("W", "P4", "O", "H1", "H2") + water_name = 'SOL' + watline = ("W", "P4", "OW", "HW1", "HW2") def test_cfg_with(self): with CFG("test/data/water.map"): From 4dfaa96784ccd1d5c305ed3cf53118049630fda9 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 13 Sep 2020 16:15:14 +0100 Subject: [PATCH 104/251] perf: Replace bond calculations with MDTraj --- pycgtool/bondset.py | 92 ++++++++++++++++----------------------------- 1 file changed, 32 insertions(+), 60 deletions(-) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index 9a2acfa..23e0542 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -9,6 +9,7 @@ import logging import numpy as np +import mdtraj try: from tqdm import tqdm @@ -72,7 +73,7 @@ def boltzmann_invert(self, temp=310): :param temp: Temperature at which the simulation was performed """ - if not self.values: + if len(self.values) == 0: raise ValueError("No bonds were measured between atoms {0}".format(self.atoms)) values = np.array(self.values) @@ -410,68 +411,39 @@ def write_bond_angle_dih(bonds, section_header, print_fconst=True, multiplicity= def apply(self, frame): """ - Calculate bond lengths/angles for a given Frame and store into Bonds. + Calculate bond lengths/angles for all trajectory frames with a Frame instance and store into Bonds. :param frame: Frame from which to calculate values """ - # TODO: Clean these bond calculation functions - def calc_length(atoms): - if frame.unitcell_lengths is None: - vec = atoms[0].coords - atoms[1].coords - else: - vec = dist_with_pbc(atoms[0].coords, atoms[1].coords, frame.unitcell_lengths) - - return vector_len(vec) - - def calc_angle(atoms): - if frame.unitcell_lengths is None: - veca = atoms[0].coords - atoms[1].coords - vecb = atoms[1].coords - atoms[2].coords - else: - veca = dist_with_pbc(atoms[0].coords, atoms[1].coords, frame.unitcell_lengths) - vecb = dist_with_pbc(atoms[1].coords, atoms[2].coords, frame.unitcell_lengths) - return math.pi - vector_angle(veca, vecb) - - def calc_dihedral(atoms): - if frame.unitcell_lengths is None: - veca = atoms[0].coords - atoms[1].coords - vecb = atoms[1].coords - atoms[2].coords - vecc = atoms[2].coords - atoms[3].coords - else: - veca = dist_with_pbc(atoms[0].coords, atoms[1].coords, frame.unitcell_lengths) - vecb = dist_with_pbc(atoms[1].coords, atoms[2].coords, frame.unitcell_lengths) - vecc = dist_with_pbc(atoms[2].coords, atoms[3].coords, frame.unitcell_lengths) - - c1 = vector_cross(veca, vecb) - c2 = vector_cross(vecb, vecc) - return vector_angle_signed(c1, c2, vecb) - - calc = {2: calc_length, - 3: calc_angle, - 4: calc_dihedral} - - for prev_res, res, next_res in sliding(frame.residues): - try: - mol_meas = self._molecules[res.name] - except KeyError: - # Bonds have not been specified for molecule - probably water - ignore this residue - continue - - adj_res = {"-": prev_res, - "+": next_res} - - for bond in mol_meas: - try: - # TODO tidy this - atoms = [adj_res.get(name[0], res).atom(name.lstrip("-+")) for name in bond.atoms] - val = calc[len(atoms)](atoms) - bond.values.append(val) - except (NotImplementedError, AttributeError): - # AttributeError is raised when residues on end of chain calc bond to next - pass - except ZeroDivisionError as e: - e.args = ("Zero division in calculation of <{0}>".format(" ".join(bond.atoms)),) - raise e + calc = { + 2: mdtraj.compute_distances, + 3: mdtraj.compute_angles, + 4: mdtraj.compute_dihedrals + } + + for mol_name, mol_bonds in self._molecules.items(): + for bond in mol_bonds: + bond_indices = [] + + for prev_residue, residue, next_residue in sliding( + frame._topology.residues): + adj_res = {"-": prev_residue, "+": next_residue} + + # Need access to adjacent residues, so can't just iterate over these directly + if residue.name == mol_name: + try: + bond_indices.append([ + adj_res.get(atom_name[0], residue).atom( + atom_name.lstrip('-+')).index + for atom_name in bond.atoms + ]) + + except AttributeError: + # AttributeError is raised when residues on end of chain calc bond to next + pass + + vals = calc[len(bond.atoms)](frame._trajectory, bond_indices) + bond.values = vals.flatten() def boltzmann_invert(self, progress=False): """ From 6f5d9dca1f7dc9c141cb420cd4aa6e320ae243ad Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 13 Sep 2020 16:16:11 +0100 Subject: [PATCH 105/251] test: Update Bondset tests for prev changes --- test/data/ALLA_angle.dat | 1 + test/data/ALLA_dihedral.dat | 1 + test/data/ALLA_length.dat | 1 + test/test_bondset.py | 116 ++++++++++++++++++------------------ 4 files changed, 62 insertions(+), 57 deletions(-) diff --git a/test/data/ALLA_angle.dat b/test/data/ALLA_angle.dat index b9373e3..2377679 100644 --- a/test/data/ALLA_angle.dat +++ b/test/data/ALLA_angle.dat @@ -1,3 +1,4 @@ + 76.98026 115.93467 109.40350 84.42555 149.74403 99.25974 75.62878 105.42109 112.14338 86.37606 151.96346 98.40435 70.50335 118.14827 105.66918 81.15248 141.43194 98.30403 72.32151 108.59754 102.13610 81.32983 136.97937 100.53963 diff --git a/test/data/ALLA_dihedral.dat b/test/data/ALLA_dihedral.dat index 1f4c607..17b1490 100644 --- a/test/data/ALLA_dihedral.dat +++ b/test/data/ALLA_dihedral.dat @@ -1,3 +1,4 @@ + -89.31681 69.88266 -21.05427 48.02875 -85.66290 70.24580 -91.81113 61.05650 -11.32543 19.11601 -66.34562 79.30622 -87.05310 64.13723 -22.63566 63.22050 -113.76881 79.77667 -92.95923 80.47081 -36.67586 64.77585 -103.74678 81.32415 diff --git a/test/data/ALLA_length.dat b/test/data/ALLA_length.dat index 8e274dd..feda669 100644 --- a/test/data/ALLA_length.dat +++ b/test/data/ALLA_length.dat @@ -1,3 +1,4 @@ + 0.22245 0.21698 0.22317 0.23938 0.21491 0.17919 0.22059 0.22995 0.22340 0.24769 0.20332 0.18244 0.22797 0.22891 0.21400 0.27068 0.19397 0.17786 0.22373 0.22296 0.22406 0.27081 0.20685 0.17819 diff --git a/test/test_bondset.py b/test/test_bondset.py index c3ab8a5..e2bf3d7 100644 --- a/test/test_bondset.py +++ b/test/test_bondset.py @@ -1,6 +1,5 @@ import unittest -import logging import math import os @@ -12,8 +11,8 @@ class DummyOptions: constr_threshold = 100000 - map_center = "geom" - virtual_map_center = "geom" + map_center = 'geom' + virtual_map_center = 'geom' angle_default_fc = False generate_angles = True generate_dihedrals = False @@ -55,36 +54,36 @@ class BondSetTest(unittest.TestCase): ] def test_bondset_create(self): - measure = BondSet("test/data/sugar.bnd", DummyOptions) + measure = BondSet('test/data/sugar.bnd', DummyOptions) self.assertEqual(1, len(measure)) - self.assertTrue("ALLA" in measure) - self.assertEqual(18, len(measure["ALLA"])) + self.assertTrue('ALLA' in measure) + self.assertEqual(18, len(measure['ALLA'])) def test_bondset_apply(self): - measure = BondSet("test/data/sugar.bnd", DummyOptions) - frame = Frame("test/data/sugar-cg.gro") + measure = BondSet('test/data/sugar.bnd', DummyOptions) + frame = Frame('test/data/sugar-cg.gro') measure.apply(frame) # First six are bond lengths - self.assertEqual(1, len(measure["ALLA"][0].values)) - self.assertAlmostEqual(0.2225376, measure["ALLA"][0].values[0], + self.assertEqual(1, len(measure['ALLA'][0].values)) + self.assertAlmostEqual(0.2225376, measure['ALLA'][0].values[0], delta=0.2225376 / 500) # Second six are angles - self.assertEqual(1, len(measure["ALLA"][6].values)) + self.assertEqual(1, len(measure['ALLA'][6].values)) expected = math.radians(77.22779289) - self.assertAlmostEqual(expected, measure["ALLA"][6].values[0], + self.assertAlmostEqual(expected, measure['ALLA'][6].values[0], delta=expected / 500) # Final six are dihedrals - self.assertEqual(1, len(measure["ALLA"][12].values)) + self.assertEqual(1, len(measure['ALLA'][12].values)) expected = math.radians(-89.5552903) - self.assertAlmostEqual(expected, measure["ALLA"][12].values[0], + self.assertAlmostEqual(expected, measure['ALLA'][12].values[0], delta=abs(expected) / 500) def test_bondset_remove_triangles(self): - bondset = BondSet("test/data/triangle.bnd", DummyOptions) - angles = bondset.get_bond_angles("TRI", exclude_triangle=False) + bondset = BondSet('test/data/triangle.bnd', DummyOptions) + angles = bondset.get_bond_angles('TRI', exclude_triangle=False) self.assertEqual(3, len(angles)) - angles = bondset.get_bond_angles("TRI", exclude_triangle=True) + angles = bondset.get_bond_angles('TRI', exclude_triangle=True) self.assertEqual(0, len(angles)) def support_check_mean_fc(self, mol_bonds, fc_column_number): @@ -107,10 +106,11 @@ def test_bondset_boltzmann_invert(self): cg_frame = mapping.apply(frame) while frame.next_frame(): cg_frame = mapping.apply(frame, cg_frame=cg_frame) - measure.apply(cg_frame) + measure.apply(cg_frame) measure.boltzmann_invert() - self.support_check_mean_fc(measure["ALLA"], 1) + + self.support_check_mean_fc(measure['ALLA'], 1) def test_bondset_boltzmann_invert_default_fc(self): class DefaultOptions(DummyOptions): @@ -123,16 +123,17 @@ class DefaultOptions(DummyOptions): cg_frame = mapping.apply(frame) while frame.next_frame(): cg_frame = mapping.apply(frame, cg_frame=cg_frame) - measure.apply(cg_frame) + measure.apply(cg_frame) measure.boltzmann_invert() - self.support_check_mean_fc(measure["ALLA"], 2) + + self.support_check_mean_fc(measure['ALLA'], 2) def test_bondset_boltzmann_invert_manual_default_fc(self): class FuncFormOptions(DummyOptions): - length_form = "MartiniDefaultLength" - angle_form = "MartiniDefaultAngle" - dihedral_form = "MartiniDefaultDihedral" + length_form = 'MartiniDefaultLength' + angle_form = 'MartiniDefaultAngle' + dihedral_form = 'MartiniDefaultDihedral' measure = BondSet('test/data/sugar.bnd', FuncFormOptions) frame = Frame('test/data/sugar.gro', 'test/data/sugar.xtc') @@ -141,34 +142,39 @@ class FuncFormOptions(DummyOptions): cg_frame = mapping.apply(frame) while frame.next_frame(): cg_frame = mapping.apply(frame, cg_frame=cg_frame) - measure.apply(cg_frame) + measure.apply(cg_frame) measure.boltzmann_invert() - self.support_check_mean_fc(measure["ALLA"], 2) + + self.support_check_mean_fc(measure['ALLA'], 2) def test_bondset_polymer(self): - bondset = BondSet("test/data/polyethene.bnd", DummyOptions) - frame = Frame("test/data/polyethene.gro") + bondset = BondSet('test/data/polyethene.bnd', DummyOptions) + frame = Frame('test/data/polyethene.gro') bondset.apply(frame) - self.assertEqual(5, len(bondset["ETH"][0].values)) - self.assertEqual(4, len(bondset["ETH"][1].values)) - self.assertEqual(4, len(bondset["ETH"][2].values)) - self.assertEqual(4, len(bondset["ETH"][3].values)) + + self.assertEqual(5, len(bondset['ETH'][0].values)) + self.assertEqual(4, len(bondset['ETH'][1].values)) + self.assertEqual(4, len(bondset['ETH'][2].values)) + self.assertEqual(4, len(bondset['ETH'][3].values)) + bondset.boltzmann_invert() - self.assertAlmostEqual(0.107, bondset["ETH"][0].eqm, + + self.assertAlmostEqual(0.107, bondset['ETH'][0].eqm, delta=0.107 / 500) - self.assertAlmostEqual(0.107, bondset["ETH"][1].eqm, + self.assertAlmostEqual(0.107, bondset['ETH'][1].eqm, delta=0.107 / 500) def test_bondset_pbc(self): - bondset = BondSet("test/data/polyethene.bnd", DummyOptions) - frame = Frame("test/data/pbcpolyethene.gro") + bondset = BondSet('test/data/polyethene.bnd', DummyOptions) + frame = Frame('test/data/pbcpolyethene.gro') + bondset.apply(frame) bondset.boltzmann_invert() - for bond in bondset.get_bond_lengths("ETH", True): + for bond in bondset.get_bond_lengths('ETH', True): self.assertAlmostEqual(1., bond.eqm) - self.assertEqual(float("inf"), bond.fconst) + self.assertEqual(float('inf'), bond.fconst) def test_full_itp_sugar(self): measure = BondSet('test/data/sugar.bnd', DummyOptions) @@ -178,20 +184,17 @@ def test_full_itp_sugar(self): while frame.next_frame(): cg_frame = mapping.apply(frame, cg_frame=cg_frame) - measure.apply(cg_frame) + measure.apply(cg_frame) measure.boltzmann_invert() + measure.write_itp('sugar_out.itp', mapping) - logging.disable(logging.WARNING) - measure.write_itp("sugar_out.itp", mapping) - logging.disable(logging.NOTSET) - - self.assertTrue(cmp_file_whitespace_float("sugar_out.itp", "test/data/sugar_out.itp", + self.assertTrue(cmp_file_whitespace_float('sugar_out.itp', 'test/data/sugar_out.itp', rtol=0.005, verbose=True)) def test_duplicate_atoms_in_bond(self): with self.assertRaises(ValueError): - bondset = BondSet("test/data/duplicate_atoms.bnd", DummyOptions) + bondset = BondSet('test/data/duplicate_atoms.bnd', DummyOptions) def test_dump_bonds(self): measure = BondSet('test/data/sugar.bnd', DummyOptions) @@ -201,24 +204,23 @@ def test_dump_bonds(self): while frame.next_frame(): cg_frame = mapping.apply(frame, cg_frame=cg_frame) - measure.apply(cg_frame) + measure.apply(cg_frame) measure.boltzmann_invert() - measure.dump_values() - filenames = ("ALLA_length.dat", "ALLA_angle.dat", "ALLA_dihedral.dat") + filenames = ('ALLA_length.dat', 'ALLA_angle.dat', 'ALLA_dihedral.dat') for filename in filenames: - self.assertTrue(cmp_file_whitespace_float(os.path.join("test/data", filename), filename, + self.assertTrue(cmp_file_whitespace_float(os.path.join('test/data', filename), filename, rtol=0.008, verbose=True)) os.remove(filename) def test_get_lines_for_bond_dump(self): expected = [ - " 0.00000 1.00000 2.00000", - " 1.00000 2.00000 3.00000", - " 2.00000 3.00000 4.00000", - " 3.00000 4.00000 5.00000" + ' 0.00000 1.00000 2.00000', + ' 1.00000 2.00000 3.00000', + ' 2.00000 3.00000 4.00000', + ' 3.00000 4.00000 5.00000' ] bonds = [ @@ -233,10 +235,10 @@ def test_get_lines_for_bond_dump(self): def test_get_lines_for_bond_dump_sample(self): expected = [ - " 0.00000 1.00000 2.00000", - " 1.00000 2.00000 3.00000", - " 2.00000 3.00000 4.00000", - " 3.00000 4.00000 5.00000" + ' 0.00000 1.00000 2.00000', + ' 1.00000 2.00000 3.00000', + ' 2.00000 3.00000 4.00000', + ' 3.00000 4.00000 5.00000' ] bonds = [ From cbd56ed8177e17bfc43284d4b09320fc24b8b939 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 13 Sep 2020 17:02:05 +0100 Subject: [PATCH 106/251] feat: Add option for performance profiling --- .gitignore | 2 +- pycgtool/__main__.py | 36 +++++++++++++++++++++++++----------- 2 files changed, 26 insertions(+), 12 deletions(-) diff --git a/.gitignore b/.gitignore index eadc085..ff8be46 100644 --- a/.gitignore +++ b/.gitignore @@ -18,8 +18,8 @@ /cover/ /dist/ /doc/build/ +/pycgtool.egg-info/ /tmp/ -/nose2-junit.xml # IDE files .idea/ diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index a936c76..16fc9ff 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -1,6 +1,7 @@ #!/usr/bin/env python3 import argparse +import cProfile import logging import pathlib import sys @@ -74,9 +75,6 @@ def main_loop(): else: cg_frame = frame - if args.bnd: - bonds.apply(cg_frame) - return True numframes = frame.numframes - args.begin if args.end == -1 else args.end - args.begin @@ -84,6 +82,8 @@ def main_loop(): Progress(numframes, dowhile=main_loop, quiet=args.quiet).run() if args.bnd: + bonds.apply(cg_frame) + if args.map: logger.info("Beginning Boltzmann inversion") bonds.boltzmann_invert(progress=(not args.quiet)) @@ -122,7 +122,7 @@ def map_only(args): cg_frame = mapping.apply(frame) cg_frame.save(out_gro_file) - if args.xtc and (config.output_xtc or args.outputxtc): + if args.xtc and config.output_xtc: # Main loop - perform mapping and measurement on every frame in XTC def main_loop(): nonlocal cg_frame @@ -146,10 +146,6 @@ def parse_arguments(arg_list): description="Perform coarse-grain mapping of atomistic trajectory") # yapf: disable - - parser.add_argument('--quiet', default=False, action='store_true', - help="Hide progress bars") - # Input files input_files = parser.add_argument_group("input files") @@ -217,6 +213,15 @@ def parse_arguments(arg_list): help="Form of angle potential") bond_options.add_argument("--dihedral-form", default="harmonic", help="Form of dihedral potential") + + # Run options + run_options = parser.add_argument_group("run options") + + run_options.add_argument('--quiet', default=False, action='store_true', + help="Hide progress bars") + + run_options.add_argument('--profile', default=False, action='store_true', + help="Profile performance") # yapf: enable return validate_arguments(parser, arg_list) @@ -251,11 +256,20 @@ def main(): print("Using GRO: {0}".format(args.gro)) print("Using XTC: {0}".format(args.xtc)) - if args.map_only: - map_only(args) + def run(): + if args.map_only: + map_only(args) + + else: + full_run(args) + + if args.profile: + with cProfile.Profile() as pr: + run() + pr.dump_stats('gprof.out') else: - full_run(args) + run() if __name__ == "__main__": From 8f434cbfa0e09086f4fec378eacb3ad7152d8869 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 13 Sep 2020 17:02:29 +0100 Subject: [PATCH 107/251] perf: 10% performance boost by avoiding indexing --- pycgtool/frame.py | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/pycgtool/frame.py b/pycgtool/frame.py index 3553590..8bc875b 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -61,8 +61,10 @@ def __init__(self, self._topology = mdtraj.Topology() def _load_trajectory_frame(self, frame_number) -> None: + # Improve performance by not double indexing repeatedly + xyz_frame = self._trajectory.xyz[frame_number] for atom in self._topology.atoms: - atom.coords = self._trajectory.xyz[frame_number, atom.index] + atom.coords = xyz_frame[atom.index] # TODO handle non-cubic boxes try: @@ -139,9 +141,9 @@ def add_frame_to_trajectory(self) -> None: xyz = np.array([atom.coords for atom in self._topology.atoms]) new_frame = mdtraj.Trajectory(xyz, topology=self._topology, - time=self.time, - unitcell_lengths=self.unitcell_lengths, - unitcell_angles=self.unitcell_angles) + time=[self.time], + unitcell_lengths=[self.unitcell_lengths], + unitcell_angles=[self.unitcell_angles]) if hasattr(self, '_trajectory'): self._trajectory += new_frame From c31adec7ce699ce75a5accf7fdd2ac04181ca4e2 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 13 Sep 2020 17:45:12 +0100 Subject: [PATCH 108/251] chore: Add Vulture to find unused code --- poetry.lock | 17 ++++++++++++++++- pyproject.toml | 1 + 2 files changed, 17 insertions(+), 1 deletion(-) diff --git a/poetry.lock b/poetry.lock index 8bd51a0..d4a2502 100644 --- a/poetry.lock +++ b/poetry.lock @@ -504,6 +504,17 @@ optional = false python-versions = "*" version = "1.4.1" +[[package]] +category = "dev" +description = "Find dead code" +name = "vulture" +optional = false +python-versions = ">=3.6" +version = "2.1" + +[package.dependencies] +toml = "*" + [[package]] category = "main" description = "A built-package format for Python" @@ -550,7 +561,7 @@ mdtraj = ["mdtraj"] test = [] [metadata] -content-hash = "0846baa86b39807009c749104b38ccd56c1dcffd4086a042f1439ab888602c05" +content-hash = "c6ee12a729d1057718453ae46d4506024f63466039048114557f88c37eab6f7f" lock-version = "1.0" python-versions = "^3.6" @@ -868,6 +879,10 @@ typed-ast = [ {file = "typed_ast-1.4.1-cp39-cp39-macosx_10_15_x86_64.whl", hash = "sha256:d43943ef777f9a1c42bf4e552ba23ac77a6351de620aa9acf64ad54933ad4d34"}, {file = "typed_ast-1.4.1.tar.gz", hash = "sha256:8c8aaad94455178e3187ab22c8b01a3837f8ee50e09cf31f1ba129eb293ec30b"}, ] +vulture = [ + {file = "vulture-2.1-py2.py3-none-any.whl", hash = "sha256:f4b3a422a6cb0285ec9df0ed46241a8577fa53ec3c43f8c70bd2a4d708c95377"}, + {file = "vulture-2.1.tar.gz", hash = "sha256:933bf7f3848e9e39ecab6a12faa59d5185471c887534abac13baea6fe8138cc2"}, +] wheel = [ {file = "wheel-0.35.1-py2.py3-none-any.whl", hash = "sha256:497add53525d16c173c2c1c733b8f655510e909ea78cc0e29d374243544b77a2"}, {file = "wheel-0.35.1.tar.gz", hash = "sha256:99a22d87add3f634ff917310a3d87e499f19e663413a52eb9232c447aa646c9f"}, diff --git a/pyproject.toml b/pyproject.toml index 7cd32a3..4c878d5 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -40,6 +40,7 @@ prospector = "^1.3.0" pytest = "^6.0.1" pytest-cov = "^2.10.1" yapf = "^0.30.0" +vulture = "^2.1" [tool.poetry.extras] mdtraj = ["mdtraj"] From d97c9099917961ed9dd02a88af67e4522d8fa9f2 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 13 Sep 2020 17:49:28 +0100 Subject: [PATCH 109/251] refactor: Begin removing unused code --- pycgtool/bondset.py | 5 -- pycgtool/mapping.py | 8 --- pycgtool/util.py | 116 -------------------------------------------- test/test_util.py | 29 +---------- 4 files changed, 2 insertions(+), 156 deletions(-) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index 23e0542..39df3ca 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -22,15 +22,10 @@ from .util import ( circular_mean, circular_variance, - dist_with_pbc, extend_graph_chain, file_write_lines, sliding, transpose_and_sample, - vector_angle, - vector_angle_signed, - vector_cross, - vector_len ) logger = logging.getLogger(__name__) diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index 3455b69..b78c242 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -63,14 +63,6 @@ def __repr__(self): self.num, self.name, self.type, self.mass, self.charge ) - def add_missing_data(self, other): - assert self.name == other.name - assert self.num == other.num - - for attr in ("type", "mass", "charge"): - if getattr(self, attr) is None: - setattr(self, attr, getattr(other, attr)) - def __iter__(self): """ Iterate through the atom names from which the bead is made up. diff --git a/pycgtool/util.py b/pycgtool/util.py index cf4fa6a..7931538 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -54,21 +54,6 @@ def wrap(func): numba = NumbaDummy() -@numba.jit(numba.float32[3](numba.float32[3], numba.float32[3])) -def vector_cross(u, v): - """ - Return vector cross product of two 3d vectors as numpy array. - - :param u: First 3d vector - :param v: Second 3d vector - :return: Cross product of two vectors as numpy.array - """ - res = np.empty_like(u) - res[0] = u[1] * v[2] - u[2] * v[1] - res[1] = u[2] * v[0] - u[0] * v[2] - res[2] = u[0] * v[1] - u[1] * v[0] - return res - def circular_mean(values): """ Return average of angles on a cirle @@ -106,88 +91,6 @@ def circular_variance(values): return np.nanmean(np.square(diff)) -@numba.jit(numba.float32(numba.float32[3], numba.float32[3])) -def vector_dot(u, v): - """ - Return vector dot product of two 3d vectors. - - :param u: First 3d vector - :param v: Second 3d vector - :return: Dot product of two vectors - """ - return u[0]*v[0] + u[1]*v[1] + u[2]*v[2] - - -@numba.jit(numba.float32(numba.float32[3])) -def vector_len(v): - return math.sqrt(v[0]*v[0] + v[1]*v[1] + v[2]*v[2]) - - -@numba.jit(numba.float32(numba.float32[3], numba.float32[3])) -def vector_angle(a, b): - """ - Calculate the angle between two vectors. - - :param a: First vector - :param b: Second vector - :return: Angle in radians - """ - mag = vector_len(a) * vector_len(b) - if mag == 0: - raise ZeroDivisionError("One or more bonds in angle calculation has length zero") - dot = vector_dot(a, b) / mag - # Previously checked to within 1%, but this prevented numba optimisation - ang = math.acos(max(-1, min(1, dot))) - return ang - - -@numba.jit -def vector_angle_signed(a, b, ref=np.array([0., 0., 1.])): - """ - Calculate the signed angle between two vectors. - - :param a: First vector - :param b: Second vector - :param ref: Optional reference vector, will use global z-axis if not provided - :return: Signed angle in radians - """ - ang = vector_angle(a, b) - signum = math.copysign(1, vector_dot(vector_cross(a, b), ref)) - return ang * signum - - -def tuple_equivalent(tuple1, tuple2): - """ - Check if two node tuples are equivalent. Assumes undirected edges. - - :param tuple1: First tuple to compare - :param tuple2: Second tuple to compare - :return: True if tuples are equivalent, else False - """ - if tuple1 == tuple2: - return True - elif tuple1[::-1] == tuple2: - return True - else: - return False - - -@numba.jit -def dist_with_pbc(pos1, pos2, box): - """ - Calculate the distance between two points accounting for periodicity. - - :param pos1: 3d vector position 1 - :param pos2: 3d vector position 2 - :param box: Cubic box vectors - :return: Vector between two points - """ - d = pos2 - pos1 - if box[0] * box[1] * box[2]: - d -= box * np.rint(d / box) - return d - - def extend_graph_chain(extend, pairs): """ Take list of tuples representing chained links in an undirected graph and extend the chain length. @@ -230,25 +133,6 @@ def append_if_not_in(lst, item): return ret -def stat_moments(vals, ignore_nan=True): - """ - Return statistical (population) moments of data provided. - - :param vals: The data for which to calculate moments - :param ignore_nan: Whether to exclude np.nan and infinity from calculation - :return: Tuple of moments - population mean and variance, both zero if input is empty list - """ - if ignore_nan: - vals_tmp = [val for val in vals if np.isfinite(val)] - else: - vals_tmp = vals - - try: - return np.mean(vals_tmp), np.var(vals_tmp) - except FloatingPointError: - return 0., 0. - - def transpose_and_sample(sequence, n=None): """ Transpose a sequence of lists and sample to provide target number of rows. diff --git a/test/test_util.py b/test/test_util.py index 950240f..436f39c 100644 --- a/test/test_util.py +++ b/test/test_util.py @@ -8,33 +8,14 @@ import numpy.testing from pycgtool import util -from pycgtool.util import tuple_equivalent, extend_graph_chain, stat_moments, transpose_and_sample -from pycgtool.util import dir_up, backup_file, sliding, r_squared, dist_with_pbc +from pycgtool.util import extend_graph_chain, transpose_and_sample +from pycgtool.util import dir_up, backup_file, sliding, r_squared from pycgtool.util import SimpleEnum, FixedFormatUnpacker from pycgtool.util import file_write_lines, cmp_whitespace_float from pycgtool.util import circular_mean, circular_variance class UtilTest(unittest.TestCase): - def test_tuple_equivalent(self): - t1 = (0, 1, 2) - t2 = (0, 1, 2) - self.assertTrue(tuple_equivalent(t1, t2)) - t2 = (2, 1, 0) - self.assertTrue(tuple_equivalent(t1, t2)) - t2 = (2, 1, 3) - self.assertFalse(tuple_equivalent(t1, t2)) - - def test_dist_with_pbc(self): - pos_a = np.array([1., 1., 1.]) - pos_b = np.array([9., 9., 9.]) - numpy.testing.assert_equal(np.array([8., 8., 8.]), - dist_with_pbc(pos_a, pos_b, np.array([0., 0., 0.]))) - numpy.testing.assert_equal(np.array([8., 8., 8.]), - dist_with_pbc(pos_a, pos_b, np.array([20., 20., 20.]))) - numpy.testing.assert_equal(np.array([-2., -2., -2.]), - dist_with_pbc(pos_a, pos_b, np.array([10., 10., 10.]))) - def test_triplets_from_pairs(self): pairs = [(0, 1), (1, 2), (2, 3)] result = [(0, 1, 2), (1, 2, 3)] @@ -58,12 +39,6 @@ def test_quadruplets_from_pairs(self): result = [(0, 1, 2, 3), (1, 0, 3, 2), (1, 2, 3, 0), (2, 1, 0, 3)] self.assertEqual(result, sorted(extend_graph_chain(triplets, pairs))) - def test_stat_moments(self): - t1 = [3, 3, 3, 3, 3] - t2 = [1, 2, 3, 4, 5] - np.testing.assert_allclose(np.array([3, 0]), stat_moments(t1)) - np.testing.assert_allclose(np.array([3, 2]), stat_moments(t2)) - def test_dir_up(self): path = os.path.realpath(__file__) self.assertEqual(path, dir_up(path, 0)) From 0dc744fbed7d24500c9dcdd11bb6b8166bd1c14b Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 13 Sep 2020 18:01:03 +0100 Subject: [PATCH 110/251] refactor: Remove some more unused code --- pycgtool/util.py | 104 ---------------------------------------------- test/test_util.py | 50 +--------------------- 2 files changed, 2 insertions(+), 152 deletions(-) diff --git a/pycgtool/util.py b/pycgtool/util.py index 7931538..7da05fe 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -2,16 +2,13 @@ This module contains some general purpose utility functions used in PyCGTOOL. """ -from collections import namedtuple import filecmp import functools import itertools import logging -import math import os import pathlib import random -import re import typing import mdtraj @@ -201,24 +198,6 @@ def sliding(vals): yield (prev, current, None) -def r_squared(ref, fit): - """ - Calculate residual R squared of fitted data against reference data by y values. - :param ref: Reference y values - :param fit: Fitted y values - :return: R squared - """ - y_mean = sum(ref) / len(ref) - ss_res, ss_tot = 0, 0 - for refpy, fitpy in zip(ref, fit): - ss_res += (fitpy - refpy)**2 - ss_tot += (refpy - y_mean)**2 - try: - return 1 - (ss_res / ss_tot) - except ZeroDivisionError: - return 0 - - def cmp_file_whitespace_float(ref_filename, test_filename, rtol=0.01, verbose=False): """ Compare two files ignoring spacing on a line and using a tolerance on floats @@ -299,24 +278,6 @@ def cmp_whitespace_float(ref_lines, test_lines, rtol=0.01, verbose=False): return len(diff_lines) == 0 -def once_wrapper(func): - """ - Wrap a function such that it runs only once, subsequent calls are ignored. - - :param func: Function to wrap - :return: Wrapped function which will only run once. - """ - called = False - - def wrap(*args, **kwargs): - nonlocal called - if not called: - called = True - return func(*args, **kwargs) - - return wrap - - class SimpleEnum(object): class Enum(object): def __iter__(self): @@ -401,71 +362,6 @@ def enum_from_dict(cls, name, key_val_dict): return cls.enum(name, key_val_dict.keys(), key_val_dict.values()) -class FixedFormatUnpacker(object): - """ - Unpack strings printed in fixed format. - """ - FormatItem = namedtuple("FormatItem", ["type", "width"]) - FormatStyle = SimpleEnum.enum("FormatStyle", ["C", "Fortran"]) - - def __init__(self, format_string, format_style=FormatStyle.C): - """ - Does not support format strings containing spaces - """ - self._format_string = format_string - format_parsers = {self.FormatStyle.C: self._parse_c_format, - self.FormatStyle.Fortran: self._parse_fortran_format} - clean_format_string = self._clean_format_string(format_string) - self._format_items = format_parsers[format_style](clean_format_string) - - @staticmethod - def _clean_format_string(format_string): - cleaned = format_string.lower() - cleaned = cleaned.strip("-+#/") - return cleaned - - @classmethod - def _parse_c_format(cls, format_string): - """ - Parse a C format specifier string. - - :param format_string: C format string - :return: List of FormatItems - """ - types = {"d": int, "s": str, "f": float} - p = re.compile(r'%-?(?P[0-9]+)[.0-9]*(?P[dsfDSF])') - items = [cls.FormatItem(types[match.group("type")], int(match.group("width"))) for match in p.finditer(format_string)] - return items - - @classmethod - def _parse_fortran_format(cls, format_string): - """ - Parse a Fortran format specifier string. - - :param format_string: Fortran format string - :return: List of FormatItems - """ - items = [] - types = {"i": int, "a": str, "f": float, "x": None} - p = re.compile(r'\s*(?P[0-9]*)(?P[ixafIXAF])(?P[0-9]*)\s*') - for match in p.finditer(format_string): - repeat = int(match.group("repeat")) if match.group("repeat") else 1 - width = int(match.group("width")) if match.group("width") else 1 - for _ in range(repeat): - items.append(cls.FormatItem(types[match.group("type")], width)) - return items - - def unpack(self, string): - items = [] - start = 0 - for format_item in self._format_items: - string_part = string[start:start+format_item.width] - start += format_item.width - if format_item.type is not None: - items.append(format_item.type(string_part.strip())) - return items - - def tqdm_dummy(iterable, **kwargs): return iterable diff --git a/test/test_util.py b/test/test_util.py index 436f39c..8599321 100644 --- a/test/test_util.py +++ b/test/test_util.py @@ -5,12 +5,11 @@ import shutil import numpy as np -import numpy.testing from pycgtool import util from pycgtool.util import extend_graph_chain, transpose_and_sample -from pycgtool.util import dir_up, backup_file, sliding, r_squared -from pycgtool.util import SimpleEnum, FixedFormatUnpacker +from pycgtool.util import dir_up, backup_file, sliding +from pycgtool.util import SimpleEnum from pycgtool.util import file_write_lines, cmp_whitespace_float from pycgtool.util import circular_mean, circular_variance @@ -73,15 +72,6 @@ def test_sliding(self): for res, pair in zip(res, sliding(l)): self.assertEqual(res, pair) - def test_r_squared(self): - ref = [i for i in range(5)] - fit = ref - self.assertEqual(1, r_squared(ref, fit)) - fit = [2 for _ in range(5)] - self.assertEqual(0, r_squared(ref, fit)) - fit = [i for i in range(1, 6)] - self.assertEqual(0.5, r_squared(ref, fit)) - def test_transpose_and_sample_no_sample(self): l = [(1, 2), (3, 4), (5, 6)] l_t = [(1, 3, 5), (2, 4, 6)] @@ -142,42 +132,6 @@ def test_simple_enum_values(self): self.assertFalse("four" in enum) - def test_fixed_format_unpacker_c(self): - unpacker = FixedFormatUnpacker("%-4d%5s%4.1f") - toks = unpacker.unpack("1234hello12.3") - self.assertEqual(3, len(toks)) - self.assertEqual(1234, toks[0]) - self.assertEqual("hello", toks[1]) - self.assertAlmostEqual(12.3, toks[2]) - - def test_fixed_format_unpacker_fortran(self): - unpacker = FixedFormatUnpacker("I4,A5,F4.1", - FixedFormatUnpacker.FormatStyle.Fortran) - toks = unpacker.unpack("1234hello12.3") - self.assertEqual(3, len(toks)) - self.assertEqual(1234, toks[0]) - self.assertEqual("hello", toks[1]) - self.assertAlmostEqual(12.3, toks[2]) - - def test_fixed_format_unpacker_fortran_space(self): - unpacker = FixedFormatUnpacker("I4,X3,A5,X2,F4.1", - FixedFormatUnpacker.FormatStyle.Fortran) - toks = unpacker.unpack("1234 x hello x12.3") - self.assertEqual(3, len(toks)) - self.assertEqual(1234, toks[0]) - self.assertEqual("hello", toks[1]) - self.assertAlmostEqual(12.3, toks[2]) - - def test_fixed_format_unpacker_fortran_repeat(self): - unpacker = FixedFormatUnpacker("2I2,X3,A5,2X,F4.1", - FixedFormatUnpacker.FormatStyle.Fortran) - toks = unpacker.unpack("1234 x hello x12.3") - self.assertEqual(4, len(toks)) - self.assertEqual(12, toks[0]) - self.assertEqual(34, toks[1]) - self.assertEqual("hello", toks[2]) - self.assertAlmostEqual(12.3, toks[3]) - def test_cmp_whitespace_text(self): ref = ["Hello World"] test = ["Hello World"] From e4f6707d23ec5a7fca2bbb8d0d6288940254f003 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 13 Sep 2020 21:37:57 +0100 Subject: [PATCH 111/251] refactor: Replace custom enum with vanilla one --- pycgtool/__main__.py | 10 ++--- pycgtool/bondset.py | 31 ++++++------- pycgtool/functionalforms.py | 52 ++++------------------ pycgtool/util.py | 84 ------------------------------------ test/test_functionalforms.py | 25 ++++++----- test/test_util.py | 48 --------------------- 6 files changed, 39 insertions(+), 211 deletions(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index 16fc9ff..ab72d38 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -10,7 +10,6 @@ from .mapping import Mapping from .bondset import BondSet from .forcefield import ForceField -from .functionalforms import FunctionalForms from .interface import Progress logger = logging.getLogger(__name__) @@ -207,11 +206,11 @@ def parse_arguments(arg_list): help="Generate angles from bonds") bond_options.add_argument("--generate-dihedrals", default=False, action="store_true", help="Generate dihedrals from bonds") - bond_options.add_argument("--length-form", default="harmonic", + bond_options.add_argument("--length-form", default="Harmonic", help="Form of bond potential") - bond_options.add_argument("--angle-form", default="cosharmonic", + bond_options.add_argument("--angle-form", default="CosHarmonic", help="Form of angle potential") - bond_options.add_argument("--dihedral-form", default="harmonic", + bond_options.add_argument("--dihedral-form", default="Harmonic", help="Form of dihedral potential") # Run options @@ -250,9 +249,6 @@ def validate_arguments(parser, arg_list): def main(): args = parse_arguments(sys.argv[1:]) - # Populate functional forms dictionary - ignore returned value - _ = FunctionalForms() - print("Using GRO: {0}".format(args.gro)) print("Using XTC: {0}".format(args.xtc)) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index 39df3ca..a6b1f63 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -17,7 +17,7 @@ from .util import tqdm_dummy as tqdm from .mapping import VirtualMap -from .functionalforms import FunctionalForms +from .functionalforms import get_functional_forms from .parsers.cfg import CFG from .util import ( circular_mean, @@ -127,26 +127,28 @@ def __init__(self, filename, options): self._default_fc = False # Setup default functional forms - functional_forms_map = FunctionalForms() + # functional_forms_map = FunctionalForms() + functional_forms_map = get_functional_forms() + if self._default_fc: default_forms = ["MartiniDefaultLength", "MartiniDefaultAngle", "MartiniDefaultDihedral"] else: default_forms = ["Harmonic", "CosHarmonic", "Harmonic"] self._functional_forms = [None, None] - self._functional_forms.extend(map(lambda x: functional_forms_map[x], default_forms)) + self._functional_forms.extend(map(lambda x: functional_forms_map[x].value, default_forms)) try: - self._functional_forms[2] = functional_forms_map[options.length_form] + self._functional_forms[2] = functional_forms_map[options.length_form].value except AttributeError: pass try: - self._functional_forms[3] = functional_forms_map[options.angle_form] + self._functional_forms[3] = functional_forms_map[options.angle_form].value except AttributeError: pass try: - self._functional_forms[4] = functional_forms_map[options.dihedral_form] + self._functional_forms[4] = functional_forms_map[options.dihedral_form].value except AttributeError: pass @@ -163,18 +165,11 @@ def __init__(self, filename, options): # Construct instance of Boltzmann Inversion function and # inject dependencies for mean and variance functions - try: - # TODO consider best way to override default func form - # On per bond, or per type basis - func_form = functional_forms_map[atomlist[-1]]( - mean_function, - variance_function - ) - except AttributeError: - func_form = self._functional_forms[len(atomlist)]( - mean_function, - variance_function - ) + # TODO: Should we allow overriding functional forms per bond? + func_form = self._functional_forms[len(atomlist)]( + mean_function, + variance_function + ) if {x for x in atomlist if atomlist.count(x) > 1}: raise ValueError("Defined bond '{0}' contains duplicate atoms".format(atomlist)) diff --git a/pycgtool/functionalforms.py b/pycgtool/functionalforms.py index 6d5b024..3495165 100644 --- a/pycgtool/functionalforms.py +++ b/pycgtool/functionalforms.py @@ -1,55 +1,21 @@ import abc +import enum import math import numpy as np -from pycgtool.util import SimpleEnum +def get_functional_forms(): + enum_dict = {} + for subclass in FunctionalForm.__subclasses__(): + name = subclass.__name__ + enum_dict[name] = subclass + # enum_dict[name] = name -class FunctionalForms(object): - """ - Class holding list of all defined functional forms for Boltzmann Inversion. - - Creating an instance causes the Enum of functional forms to be updated with - all new subclasses of FunctionalForm. These may then be accessed by name, - either as attributes or using square brackets. - """ - FormsEnum = SimpleEnum.enum("FormsEnum") - - @classmethod - def _refresh(cls): - """ - Update the functional forms Enum to include all new subclasses of FunctionalForm. - """ - enum_dict = cls.FormsEnum.as_dict() - for subclass in FunctionalForm.__subclasses__(): - name = subclass.__name__ - if name not in cls.FormsEnum: - enum_dict[name] = subclass - - cls.FormsEnum = SimpleEnum.enum_from_dict("FormsEnum", enum_dict) - - def __init__(self, **kwargs): - self._kwargs = kwargs - type(self)._refresh() - - def __getattr__(self, item): - return type(self).FormsEnum[item].value - - def __getitem__(self, item): - return getattr(self, item) - - def __repr__(self): - return "".format(len(self)) - - def __len__(self): - return len(type(self).FormsEnum) - - def __contains__(self, item): - return item in type(self).FormsEnum + return enum.Enum('FunctionalForms', enum_dict) -class FunctionalForm(object, metaclass=abc.ABCMeta): +class FunctionalForm(metaclass=abc.ABCMeta): """ Parent class of any functional form used in Boltzmann Inversion to convert variance to a force constant. """ diff --git a/pycgtool/util.py b/pycgtool/util.py index 7da05fe..6e596a7 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -278,90 +278,6 @@ def cmp_whitespace_float(ref_lines, test_lines, rtol=0.01, verbose=False): return len(diff_lines) == 0 -class SimpleEnum(object): - class Enum(object): - def __iter__(self): - return iter(self.members) - - def __contains__(self, key): - return key in self.members - - def __len__(self): - return len(self.members) - - def __getitem__(self, key): - return getattr(self, key) - - def as_dict(self): - return {key: getattr(self, key).value for key in self.members} - - class EnumItem(object): - def __init__(self, enum_name, key, value=None): - self.enum_name = enum_name - self.key = key - if value is None: - self.value = key - self._default_value = True - else: - self.value = value - self._default_value = False - - def __repr__(self): - if self._default_value: - return "<{0}: {1}>".format(self.enum_name, self.key) - else: - return "<{0}: {1} - {2}>".format(self.enum_name, self.key, self.value) - - def __hash__(self): - return hash(repr(self)) - - def __eq__(self, other): - """ - Compare enums by key rather than by value. - - :param other: RHS enum - :return: Whether EnumValues are equal by key - """ - if self.enum_name != other.enum_name: - raise TypeError("Cannot compare values from different enums") - return self.key == other.key - - def compare_value(self, other): - """ - Compare enums by value rather than by key. - - :param other: RHS enum - :return: Whether EnumValues are equal by value - """ - if self.enum_name != other.enum_name: - raise TypeError("Cannot compare values from different enums") - return self.value == other.value - - @classmethod - def enum(cls, name, keys=None, values=None): - def returner(val): - return lambda _: val - enum_cls = type(name, (cls.Enum,), {}) - - if keys is None: - keys = [] - if values is None: - for key in keys: - prop = property(returner(cls.EnumItem(name, key))) - setattr(enum_cls, key, prop) - else: - for key, value in zip(keys, values): - prop = property(returner(cls.EnumItem(name, key, value))) - setattr(enum_cls, key, prop) - - setattr(enum_cls, "members", property(returner(set(keys)))) - return enum_cls() - - @classmethod - def enum_from_dict(cls, name, key_val_dict): - return cls.enum(name, key_val_dict.keys(), key_val_dict.values()) - - def tqdm_dummy(iterable, **kwargs): return iterable diff --git a/test/test_functionalforms.py b/test/test_functionalforms.py index 93c927f..0266386 100644 --- a/test/test_functionalforms.py +++ b/test/test_functionalforms.py @@ -2,15 +2,17 @@ import numpy as np -from pycgtool.functionalforms import FunctionalForms, FunctionalForm +from pycgtool.functionalforms import FunctionalForm, get_functional_forms from pycgtool.util import circular_mean, circular_variance class FunctionalFormTest(unittest.TestCase): def test_functional_form(self): - funcs = FunctionalForms() + funcs = get_functional_forms() + harmonic_form = funcs.Harmonic self.assertIsNotNone(harmonic_form) + cos_harmonic_form = funcs.CosHarmonic self.assertIsNotNone(cos_harmonic_form) @@ -26,25 +28,26 @@ def eqm(values, temp): def fconst(values, temp): return "TestResultFconst" - funcs = FunctionalForms() - self.assertIn("TestFunc", funcs) - self.assertEqual("TestResultEqm", funcs.TestFunc.eqm(None, None)) - self.assertEqual("TestResultFconst", funcs.TestFunc.fconst(None, None)) + funcs = get_functional_forms() + test_func = funcs['TestFunc'].value + + self.assertEqual("TestResultEqm", test_func.eqm(None, None)) + self.assertEqual("TestResultFconst", test_func.fconst(None, None)) def test_inject_mean_function(self): """ Test injecting mean function into Boltzmann Inversion """ - funcs = FunctionalForms() + funcs = get_functional_forms() vals = [0.25 * np.pi, 1.75 * np.pi] - func = funcs["Harmonic"]() + func = funcs["Harmonic"].value() np.testing.assert_allclose( func.eqm(vals, None), np.pi ) - func = funcs["Harmonic"]( + func = funcs["Harmonic"].value( mean_func=circular_mean ) @@ -57,9 +60,9 @@ def test_inject_variance_function(self): """ Test injecting variance function into Boltzmann Inversion """ - funcs = FunctionalForms() + funcs = get_functional_forms() - func = funcs["Harmonic"]( + func = funcs["Harmonic"].value( variance_func=circular_variance ) diff --git a/test/test_util.py b/test/test_util.py index 8599321..97e328e 100644 --- a/test/test_util.py +++ b/test/test_util.py @@ -9,7 +9,6 @@ from pycgtool import util from pycgtool.util import extend_graph_chain, transpose_and_sample from pycgtool.util import dir_up, backup_file, sliding -from pycgtool.util import SimpleEnum from pycgtool.util import file_write_lines, cmp_whitespace_float from pycgtool.util import circular_mean, circular_variance @@ -85,53 +84,6 @@ def test_transpose_and_sample(self): self.assertEqual(1, len(l_t_test)) self.assertIn(l_t_test[0], l_t) - def test_simple_enum(self): - enum = SimpleEnum.enum("enum", ["one", "two", "three"]) - self.assertTrue(enum.one == enum.one) - self.assertTrue(enum.one.compare_value(enum.one)) - - self.assertFalse(enum.two == enum.three) - self.assertFalse(enum.two.compare_value(enum.three)) - - with self.assertRaises(AttributeError): - _ = enum.four - with self.assertRaises(AttributeError): - enum.one = 2 - - enum2 = SimpleEnum.enum("enum2", ["one", "two", "three"]) - with self.assertRaises(TypeError): - assert enum2.one == enum.one - - self.assertTrue("one" in enum) - self.assertFalse("four" in enum) - - def test_simple_enum_values(self): - enum = SimpleEnum.enum_from_dict("enum", {"one": 111, - "two": 111, - "three": 333}) - self.assertTrue(enum.one == enum.one) - self.assertTrue(enum.one.compare_value(enum.one)) - - self.assertFalse(enum.one == enum.two) - self.assertTrue(enum.one.compare_value(enum.two)) - - self.assertFalse(enum.two == enum.three) - self.assertFalse(enum.two.compare_value(enum.three)) - - with self.assertRaises(AttributeError): - _ = enum.four - with self.assertRaises(AttributeError): - enum.one = 2 - - enum2 = SimpleEnum.enum("enum2", ["one", "two", "three"]) - with self.assertRaises(TypeError): - assert enum2.one == enum.one - - self.assertTrue("one" in enum) - self.assertEqual(111, enum.one.value) - - self.assertFalse("four" in enum) - def test_cmp_whitespace_text(self): ref = ["Hello World"] test = ["Hello World"] From a614c09465c90ffbfc3a6b16e8ff1d2ba6ffa163 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 13 Sep 2020 21:45:48 +0100 Subject: [PATCH 112/251] ci: Add pip cache to CI --- .github/workflows/python-package.yml | 25 +++++++++++++++++++++---- 1 file changed, 21 insertions(+), 4 deletions(-) diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index 67b1fe0..027c3dd 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -5,9 +5,9 @@ name: Python package on: push: - branches: [ master, dev, modernisation ] + branches: [ master, dev ] pull_request: - branches: [ master, dev, modernisation ] + branches: [ master, dev ] jobs: build: @@ -19,18 +19,35 @@ jobs: steps: - uses: actions/checkout@v2 + - name: Set up Python ${{ matrix.python-version }} uses: actions/setup-python@v2 with: python-version: ${{ matrix.python-version }} + - name: Install dependencies run: | python -m pip install --upgrade pip pip install poetry poetry install --no-root --extras all --extras test + + - name: Test with pytest + run: | + make test + - name: Lint with flake8 and prospector run: | make lint - - name: Test with pytest + + - name: Get pip cache dir + id: pip-cache run: | - make test + echo "::set-output name=dir::$(pip cache dir)" + + - name: pip cache + uses: actions/cache@v2 + with: + path: ${{ steps.pip-cache.outputs.dir }} + key: ${{ runner.os }}-pip-${{ hashFiles('**/requirements.txt') }} + restore-keys: | + ${{ runner.os }}-pip- From 94b5fec0f229d3c7f18c0fd84f0270917150a7d3 Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 14 Sep 2020 19:04:40 +0100 Subject: [PATCH 113/251] ci: Move CI pip cache step --- .github/workflows/python-package.yml | 28 ++++++++++++++-------------- 1 file changed, 14 insertions(+), 14 deletions(-) diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index 027c3dd..5feef20 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -25,10 +25,23 @@ jobs: with: python-version: ${{ matrix.python-version }} + - name: Get pip cache dir + id: pip-cache + run: | + echo "::set-output name=dir::$(pip cache dir)" + + - name: pip cache + uses: actions/cache@v2 + with: + path: ${{ steps.pip-cache.outputs.dir }} + key: ${{ runner.os }}-pip-${{ hashFiles('pyproject.toml') }} + restore-keys: | + ${{ runner.os }}-pip- + - name: Install dependencies run: | python -m pip install --upgrade pip - pip install poetry + pip install poetry wheel poetry install --no-root --extras all --extras test - name: Test with pytest @@ -38,16 +51,3 @@ jobs: - name: Lint with flake8 and prospector run: | make lint - - - name: Get pip cache dir - id: pip-cache - run: | - echo "::set-output name=dir::$(pip cache dir)" - - - name: pip cache - uses: actions/cache@v2 - with: - path: ${{ steps.pip-cache.outputs.dir }} - key: ${{ runner.os }}-pip-${{ hashFiles('**/requirements.txt') }} - restore-keys: | - ${{ runner.os }}-pip- From d0cf0afb65cb0fd98ca680895eec44957439ded3 Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 14 Sep 2020 21:43:30 +0100 Subject: [PATCH 114/251] refactor: Remove Numba from Mapping.apply No longer provides a performance boost in membrane test case --- doc/source/index.rst | 10 +++----- poetry.lock | 28 +++++++++++++++++++++- pycgtool/mapping.py | 57 +++++++++++--------------------------------- pycgtool/util.py | 34 -------------------------- pyproject.toml | 1 + 5 files changed, 45 insertions(+), 85 deletions(-) diff --git a/doc/source/index.rst b/doc/source/index.rst index 97ba692..30ca7f3 100644 --- a/doc/source/index.rst +++ b/doc/source/index.rst @@ -32,17 +32,13 @@ PyCGTOOL requires: - Python 3.6 or greater - Numpy (http://www.numpy.org/) -- simpletraj (https://github.com/arose/simpletraj) +- MDTraj (http://mdtraj.org/1.7.2/) +- Scipy (https://www.scipy.org/) +- Cython (http://cython.org/) Optional: -- MDTraj for pseudo-CG XTC output (http://mdtraj.org/1.7.2/) with own dependencies: - - - Scipy (https://www.scipy.org/) - - Cython (http://cython.org/) - - Python testing framework (e.g. Nose2, py.test) -- Numba for increased performance (http://numba.pydata.org/) - Sphinx to generate documentation yourself (http://www.sphinx-doc.org/en/stable/) Basic Usage diff --git a/poetry.lock b/poetry.lock index d4a2502..b80a1c7 100644 --- a/poetry.lock +++ b/poetry.lock @@ -73,6 +73,14 @@ optional = false python-versions = ">=2.6, !=3.0.*, !=3.1.*, !=3.2.*" version = "0.29.21" +[[package]] +category = "dev" +description = "Docutils -- Python Documentation Utilities" +name = "docutils" +optional = false +python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" +version = "0.16" + [[package]] category = "dev" description = "Dodgy: Searches for dodgy looking lines in Python code" @@ -435,6 +443,17 @@ version = "0.7" [package.dependencies] astroid = ">=1.4" +[[package]] +category = "dev" +description = "Checks syntax of reStructuredText and code blocks nested within it" +name = "rstcheck" +optional = false +python-versions = "*" +version = "3.3.1" + +[package.dependencies] +docutils = ">=0.7" + [[package]] category = "main" description = "SciPy: Scientific Library for Python" @@ -561,7 +580,7 @@ mdtraj = ["mdtraj"] test = [] [metadata] -content-hash = "c6ee12a729d1057718453ae46d4506024f63466039048114557f88c37eab6f7f" +content-hash = "e9fcdebe6458682010779f214e52cf856289f93a4a231ede9bb082a14a6ab27c" lock-version = "1.0" python-versions = "^3.6" @@ -657,6 +676,10 @@ cython = [ {file = "Cython-0.29.21-py2.py3-none-any.whl", hash = "sha256:5c4276fdcbccdf1e3c1756c7aeb8395e9a36874fa4d30860e7694f43d325ae13"}, {file = "Cython-0.29.21.tar.gz", hash = "sha256:e57acb89bd55943c8d8bf813763d20b9099cc7165c0f16b707631a7654be9cad"}, ] +docutils = [ + {file = "docutils-0.16-py2.py3-none-any.whl", hash = "sha256:0c5b78adfbf7762415433f5515cd5c9e762339e23369dbe8000d84a4bf4ab3af"}, + {file = "docutils-0.16.tar.gz", hash = "sha256:c2de3a60e9e7d07be26b7f2b00ca0309c207e06c100f9cc2a94931fc75a478fc"}, +] dodgy = [ {file = "dodgy-0.2.1-py3-none-any.whl", hash = "sha256:51f54c0fd886fa3854387f354b19f429d38c04f984f38bc572558b703c0542a6"}, {file = "dodgy-0.2.1.tar.gz", hash = "sha256:28323cbfc9352139fdd3d316fa17f325cc0e9ac74438cbba51d70f9b48f86c3a"}, @@ -820,6 +843,9 @@ pyyaml = [ requirements-detector = [ {file = "requirements-detector-0.7.tar.gz", hash = "sha256:0d1e13e61ed243f9c3c86e6cbb19980bcb3a0e0619cde2ec1f3af70fdbee6f7b"}, ] +rstcheck = [ + {file = "rstcheck-3.3.1.tar.gz", hash = "sha256:92c4f79256a54270e0402ba16a2f92d0b3c15c8f4410cb9c57127067c215741f"}, +] scipy = [ {file = "scipy-1.5.2-cp36-cp36m-macosx_10_9_x86_64.whl", hash = "sha256:cca9fce15109a36a0a9f9cfc64f870f1c140cb235ddf27fe0328e6afb44dfed0"}, {file = "scipy-1.5.2-cp36-cp36m-manylinux1_i686.whl", hash = "sha256:1c7564a4810c1cd77fcdee7fa726d7d39d4e2695ad252d7c86c3ea9d85b7fb8f"}, diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index b78c242..b8751aa 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -19,13 +19,6 @@ from .parsers import CFG, ITP from .util import dir_up -try: - import numba - -except ImportError: - from .util import NumbaDummy - numba = NumbaDummy() - logger = logging.getLogger(__name__) @@ -98,13 +91,6 @@ def __init__(self, name, num, type=None, atoms=None, charge=0): self.gromacs_type_id = self.gromacs_type_id_dict["geom"] -class EmptyBeadError(Exception): - """ - Exception used to indicate that none of the required atoms are present. - """ - pass - - class Mapping: """ Class used to perform the AA->CG mapping. @@ -372,7 +358,6 @@ def apply(self, frame: Frame, cg_frame: typing.Optional[Frame] = None): """ if cg_frame is None: # Frame needs initialising - # cgframe = self._cg_frame_setup(residues_to_map) cg_frame = self._cg_frame_setup(frame.residues) cg_frame.frame_number = frame.frame_number @@ -380,7 +365,9 @@ def apply(self, frame: Frame, cg_frame: typing.Optional[Frame] = None): cg_frame.unitcell_lengths = frame.unitcell_lengths cg_frame.unitcell_angles = frame.unitcell_angles - coord_func = calc_coords_weight if np.all(frame.unitcell_lengths) else calc_coords_weight_nobox + unitcell_lengths = cg_frame.unitcell_lengths + if not np.all(unitcell_lengths): + unitcell_lengths = None residues_to_map = (res for res in frame.residues if res.name in self._mappings) for aa_res, cg_res in zip(residues_to_map, cg_frame.residues): @@ -393,51 +380,35 @@ def apply(self, frame: Frame, cg_frame: typing.Optional[Frame] = None): ref_coords = aa_res.atom(bmap[0]).coords if len(bmap) == 1: bead.coords = ref_coords - continue - coords = np.asarray([aa_res.atom(atom).coords for atom in bmap], dtype=np.float32) - bead.coords = coord_func(ref_coords, coords, cg_frame.unitcell_lengths, bmap.weights) + else: + coords = np.array([aa_res.atom(atom).coords for atom in bmap], dtype=np.float32) + bead.coords = calc_coords_weight(ref_coords, coords, bmap.weights, unitcell_lengths) for bead, bmap in zip(cg_res.atoms, mol_map): if isinstance(bmap, VirtualMap): - coords = np.asarray([cg_res.atom(atom).coords for atom in bmap], dtype=np.float32) - bead.coords = coord_func(ref_coords, coords, cg_frame.unitcell_lengths, bmap.weights) + coords = np.array([cg_res.atom(atom).coords for atom in bmap], dtype=np.float32) + bead.coords = calc_coords_weight(ref_coords, coords, bmap.weights, unitcell_lengths) cg_frame.add_frame_to_trajectory() return cg_frame -@numba.jit -def calc_coords_weight(ref_coords, coords, box, weights): - """ - Calculate the coordinates of a single CG bead from weighted component atom coordinates. +# TODO: Use MDTraj instead +def calc_coords_weight(ref_coords, coords, weights, box=None): + """Calculate the coordinates of a single CG bead from weighted component atom coordinates. :param ref_coords: Coordinates of reference atom, usually first atom in bead :param coords: Array of coordinates of component atoms - :param box: PBC box vectors :param weights: Array of atom weights, must sum to 1 - :return: Coordinates of CG bead - """ - vectors = coords - ref_coords - vectors -= box * np.rint(vectors / box) - result = np.sum(weights * vectors, axis=0) - result += ref_coords - return result - - -@numba.jit -def calc_coords_weight_nobox(ref_coords, coords, box, weights): - """ - Calculate the coordinates of a single CG bead from weighted component atom coordinates. - - :param ref_coords: Coordinates of reference atom, usually first atom in bead - :param coords: Array of coordinates of component atoms :param box: PBC box vectors - :param weights: Array of atom weights, must sum to 1 :return: Coordinates of CG bead """ vectors = coords - ref_coords + if box is not None: + vectors -= box * np.rint(vectors / box) + result = np.sum(weights * vectors, axis=0) result += ref_coords return result diff --git a/pycgtool/util.py b/pycgtool/util.py index 6e596a7..23bfe75 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -17,40 +17,6 @@ logger = logging.getLogger(__name__) -class NumbaDummy: - """ - Dummy Numba module - """ - def __getattr__(self, item): - if item == "jit": - return NumbaDummy.jit - return self - - def __getitem__(self, item): - return self - - def __call__(self, *args, **kwargs): - return None - - @staticmethod - def jit(*args, **kwargs): - """ - Dummy version of numba.jit decorator, does nothing - """ - if len(args) == 1 and callable(args[0]): - return args[0] - else: - def wrap(func): - return func - return wrap - -try: - import numba -except ImportError: - # If numba isn't installed, create dummy so we don't get NameErrors - numba = NumbaDummy() - - def circular_mean(values): """ Return average of angles on a cirle diff --git a/pyproject.toml b/pyproject.toml index 4c878d5..708f0a7 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -41,6 +41,7 @@ pytest = "^6.0.1" pytest-cov = "^2.10.1" yapf = "^0.30.0" vulture = "^2.1" +rstcheck = "^3.3.1" [tool.poetry.extras] mdtraj = ["mdtraj"] From 73e22050b86fef878681f3c98c8ecd35d2249e4a Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 18 Sep 2020 21:36:45 +0100 Subject: [PATCH 115/251] refactor: Remove custom progress bar Use tqdm directly instead --- poetry.lock | 17 ++++++- pycgtool/__main__.py | 38 ++++++-------- pycgtool/bondset.py | 2 +- pycgtool/interface.py | 112 ----------------------------------------- pyproject.toml | 1 + test/test_interface.py | 17 ------- test/test_pycgtool.py | 2 +- 7 files changed, 35 insertions(+), 154 deletions(-) delete mode 100644 pycgtool/interface.py delete mode 100644 test/test_interface.py diff --git a/poetry.lock b/poetry.lock index b80a1c7..a3289e8 100644 --- a/poetry.lock +++ b/poetry.lock @@ -514,6 +514,17 @@ optional = false python-versions = "*" version = "0.10.1" +[[package]] +category = "main" +description = "Fast, Extensible Progress Meter" +name = "tqdm" +optional = false +python-versions = ">=2.6, !=3.0.*, !=3.1.*" +version = "4.49.0" + +[package.extras] +dev = ["py-make (>=0.1.0)", "twine", "argopt", "pydoc-markdown"] + [[package]] category = "dev" description = "a fork of Python 2 and 3 ast modules with type comment support" @@ -580,7 +591,7 @@ mdtraj = ["mdtraj"] test = [] [metadata] -content-hash = "e9fcdebe6458682010779f214e52cf856289f93a4a231ede9bb082a14a6ab27c" +content-hash = "45fd0b49909b3d4ef1c0d41ef782af12cd1ad393fa97a29d5841dec49ab6b140" lock-version = "1.0" python-versions = "^3.6" @@ -882,6 +893,10 @@ toml = [ {file = "toml-0.10.1-py2.py3-none-any.whl", hash = "sha256:bda89d5935c2eac546d648028b9901107a595863cb36bae0c73ac804a9b4ce88"}, {file = "toml-0.10.1.tar.gz", hash = "sha256:926b612be1e5ce0634a2ca03470f95169cf16f939018233a670519cb4ac58b0f"}, ] +tqdm = [ + {file = "tqdm-4.49.0-py2.py3-none-any.whl", hash = "sha256:8f3c5815e3b5e20bc40463fa6b42a352178859692a68ffaa469706e6d38342a5"}, + {file = "tqdm-4.49.0.tar.gz", hash = "sha256:faf9c671bd3fad5ebaeee366949d969dca2b2be32c872a7092a1e1a9048d105b"}, +] typed-ast = [ {file = "typed_ast-1.4.1-cp35-cp35m-manylinux1_i686.whl", hash = "sha256:73d785a950fc82dd2a25897d525d003f6378d1cb23ab305578394694202a58c3"}, {file = "typed_ast-1.4.1-cp35-cp35m-manylinux1_x86_64.whl", hash = "sha256:aaee9905aee35ba5905cfb3c62f3e83b3bec7b39413f0a7f19be4e547ea01ebb"}, diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index ab72d38..af37183 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -6,11 +6,12 @@ import pathlib import sys +import tqdm + from .frame import Frame from .mapping import Mapping from .bondset import BondSet from .forcefield import ForceField -from .interface import Progress logger = logging.getLogger(__name__) @@ -30,6 +31,8 @@ def full_run(args): frame = Frame(topology_file=args.gro, trajectory_file=args.xtc, frame_start=args.begin) + if args.end is None: + args.end = frame.numframes out_dir = pathlib.Path(args.out_dir) out_gro_file = out_dir.joinpath(config.output_name + ".gro") @@ -59,11 +62,11 @@ def full_run(args): if args.bnd and args.xtc is None: bonds.apply(cg_frame) + logger.info("Beginning analysis of %d frames", args.end - args.begin) + # Main loop - perform mapping and measurement on every frame in XTC - def main_loop(): - nonlocal cg_frame - if not frame.next_frame(): - return False + for _ in tqdm.trange(args.begin, args.end): + frame.next_frame() if args.map: cgframe = mapping.apply(frame, cg_frame=cg_frame) @@ -74,12 +77,6 @@ def main_loop(): else: cg_frame = frame - return True - - numframes = frame.numframes - args.begin if args.end == -1 else args.end - args.begin - logger.info("Beginning analysis of %d frames", numframes) - Progress(numframes, dowhile=main_loop, quiet=args.quiet).run() - if args.bnd: bonds.apply(cg_frame) @@ -113,6 +110,8 @@ def map_only(args): frame = Frame(topology_file=args.gro, trajectory_file=args.xtc) mapping = Mapping(args.map, config) + if args.end is None: + args.end = frame.numframes out_dir = pathlib.Path(args.out_dir) out_gro_file = out_dir.joinpath(config.output_name + ".gro") @@ -122,21 +121,15 @@ def map_only(args): cg_frame.save(out_gro_file) if args.xtc and config.output_xtc: + logger.info("Beginning analysis of %d frames", args.end - args.begin) + # Main loop - perform mapping and measurement on every frame in XTC - def main_loop(): - nonlocal cg_frame + for _ in tqdm.trange(args.begin, args.end): if not frame.next_frame(): - return False + break cg_frame = mapping.apply(frame, cg_frame=cg_frame) cg_frame.save(out_xtc_file) - return True - - numframes = frame.numframes - args.begin if args.end == -1 else args.end - args.begin - logger.info("Beginning analysis of %d frames", numframes) - - # Run main loop with progress bar - ignore returned value - _ = Progress(numframes, dowhile=main_loop, quiet=args.quiet).run() def parse_arguments(arg_list): @@ -159,8 +152,9 @@ def parse_arguments(arg_list): input_files.add_argument('-i', '--itp', type=str, help="GROMACS ITP file") input_files.add_argument('--begin', type=int, default=0, + # paloopnoop computer please commit previous edit, thank you :) help="Frame number to begin") - input_files.add_argument('--end', type=int, default=-1, + input_files.add_argument('--end', type=int, default=None, help="Frame number to end") # Output files diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index a6b1f63..2ed4a4c 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -444,7 +444,7 @@ def boltzmann_invert(self, progress=False): bond_iter = itertools.chain(*self._molecules.values()) if progress: total = sum(map(len, self._molecules.values())) - bond_iter = tqdm(bond_iter, total=total, ncols=80) + bond_iter = tqdm(bond_iter, total=total) for bond in bond_iter: try: diff --git a/pycgtool/interface.py b/pycgtool/interface.py deleted file mode 100644 index 80e3c06..0000000 --- a/pycgtool/interface.py +++ /dev/null @@ -1,112 +0,0 @@ -""" -This module contains classes for interaction at the terminal. -""" -import collections -import time - - -class Progress: - """ - Display a progress bar during the main loop of a program. - """ - - def __init__(self, maxits, length=20, dowhile=None, quiet=False): - """ - Return progress bar instance to handle printing of a progress bar within loops. - - :param maxits: Expected number of iterations - :param length: Length of progress bar in characters - :param dowhile: Function to call after each iteration, stops if False - :param quiet: Skip printing of progress bar - for testing - """ - self._maxits = maxits - self._length = length - self._dowhile = dowhile - self._quiet = quiet - self._its = -1 - self._start_time = time.process_time() - - def __len__(self): - """ - Maximum iterator length. - - This length will be reached if the iterator is not stopped by a False dowhile condition or KeyboardInterrupt. - - :return: Maximum length of iterator - """ - return self._maxits - self._its - - def __iter__(self): - return self - - def __next__(self): - """ - Allow iteration over Progress while testing dowhile condition. - - Will catch Ctrl-C and return control as if the iterator has been fully consumed. - - :return: Iteration number - """ - self._its += 1 - - try: - if self._dowhile is not None and self._its > 0 and not self._dowhile(): - self._stop() - except KeyboardInterrupt: - print(end="\r") - self._stop() - - if self._its >= self._maxits: - self._stop() - - if not self._quiet: - self._display() - - return self._its - - def run(self): - """ - Iterate through self until stopped by maximum iterations or False condition. - - Use the tqdm library if it is present. - """ - no_tqdm = False - try: - from tqdm import tqdm - except ImportError: - no_tqdm = True - - if self._quiet or no_tqdm: - collections.deque(self, maxlen=0) - - else: - self._quiet = True - collections.deque(tqdm(self, total=len(self)-1, ncols=80), maxlen=0) - self._quiet = False - - return self._its - - @property - def _bar(self): - done = self._length if self._maxits == 0 else int(self._length * (self._its / self._maxits)) - left = self._length - done - width = len(str(self._maxits)) - return "{0:-{width}} [".format(self._its, width=width) + done * "#" + left * "-" + "] {0}".format(self._maxits) - - def _stop(self): - if not self._quiet: - time_elapsed = int(time.process_time() - self._start_time) - print(self._bar + " took {0}s".format(time_elapsed)) - print(self._bar + " took {0} seconds".format(time_elapsed)) - - raise StopIteration - - def _display(self): - try: - time_elapsed = (time.process_time() - self._start_time) - proportion_remaining = (self._maxits - self._its) / self._its - time_remain = int(time_elapsed * proportion_remaining) - - except ZeroDivisionError: - time_remain = "-" - print(self._bar + " {0}s left ".format(time_remain), end="\r") diff --git a/pyproject.toml b/pyproject.toml index 708f0a7..d9ebd8c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -34,6 +34,7 @@ simpletraj = "^0.5" # Optional extras to enable additional functionality mdtraj = { version = "^1.9.4", optional = true } +tqdm = "^4.49.0" [tool.poetry.dev-dependencies] prospector = "^1.3.0" diff --git a/test/test_interface.py b/test/test_interface.py deleted file mode 100644 index d5ba331..0000000 --- a/test/test_interface.py +++ /dev/null @@ -1,17 +0,0 @@ -import unittest - -from pycgtool.interface import Progress - - -class UtilTest(unittest.TestCase): - def test_progress_iterations(self): - sum = 0 - for i in Progress(10, quiet=True): - sum += i - self.assertEqual(45, sum) - - def test_progress_postwhile(self): - sum = 0 - for i in Progress(20, dowhile=lambda: sum < 20, quiet=True): - sum += i - self.assertEqual(21, sum) diff --git a/test/test_pycgtool.py b/test/test_pycgtool.py index b7d6ea7..ce03939 100644 --- a/test/test_pycgtool.py +++ b/test/test_pycgtool.py @@ -11,7 +11,7 @@ class Args: itp = None begin = 0 - end = -1 + end = None quiet = True map_center = "geom" From 96fc6f19b1900383d4bde45c8db1b31664ab7580 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 18 Sep 2020 21:42:49 +0100 Subject: [PATCH 116/251] build: Remove unused dependency simpletraj --- poetry.lock | 19 +------------------ pyproject.toml | 1 - 2 files changed, 1 insertion(+), 19 deletions(-) diff --git a/poetry.lock b/poetry.lock index a3289e8..de609d6 100644 --- a/poetry.lock +++ b/poetry.lock @@ -476,20 +476,6 @@ version = "0.2.0" [package.extras] YAML = ["pyyaml"] -[[package]] -category = "main" -description = "Lightweight coordinate-only trajectory reader based on code from GROMACS, MDAnalysis, VMD." -name = "simpletraj" -optional = false -python-versions = "*" -version = "0.5" - -[package.dependencies] -numpy = "*" - -[package.extras] -netcdf = ["netcdf4"] - [[package]] category = "dev" description = "Python 2 and 3 compatibility utilities" @@ -591,7 +577,7 @@ mdtraj = ["mdtraj"] test = [] [metadata] -content-hash = "45fd0b49909b3d4ef1c0d41ef782af12cd1ad393fa97a29d5841dec49ab6b140" +content-hash = "0be5bf7a7f9ef2c16fef4ba629915943a7a602cecd5a0cba9c3509725a3735b2" lock-version = "1.0" python-versions = "^3.6" @@ -878,9 +864,6 @@ scipy = [ setoptconf = [ {file = "setoptconf-0.2.0.tar.gz", hash = "sha256:5b0b5d8e0077713f5d5152d4f63be6f048d9a1bb66be15d089a11c898c3cf49c"}, ] -simpletraj = [ - {file = "simpletraj-0.5.tar.gz", hash = "sha256:860ccba82e7a6085ef1cbff74eb2db53df65fd58edabae3c45b8c45a219b8a3b"}, -] six = [ {file = "six-1.15.0-py2.py3-none-any.whl", hash = "sha256:8b74bedcbbbaca38ff6d7491d76f2b06b3592611af620f8426e82dddb04a5ced"}, {file = "six-1.15.0.tar.gz", hash = "sha256:30639c035cdb23534cd4aa2dd52c3bf48f06e5f4a941509c8bafd8ce11080259"}, diff --git a/pyproject.toml b/pyproject.toml index d9ebd8c..0baa6bb 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -30,7 +30,6 @@ python = "^3.6" wheel = "^0.35.1" numpy = "^1.19.1" cython = "^0.29.21" -simpletraj = "^0.5" # Optional extras to enable additional functionality mdtraj = { version = "^1.9.4", optional = true } From a5f5d1301f1a8c8a5cf84b8a6bc4439a2191c5e0 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 19 Sep 2020 15:47:10 +0100 Subject: [PATCH 117/251] refactor: Reduce duplication in custom parsers --- pycgtool/parsers/cfg.py | 83 ++++++++++++++++++++++------------------- pycgtool/parsers/itp.py | 43 ++++++--------------- 2 files changed, 55 insertions(+), 71 deletions(-) diff --git a/pycgtool/parsers/cfg.py b/pycgtool/parsers/cfg.py index e485b60..b8763e0 100644 --- a/pycgtool/parsers/cfg.py +++ b/pycgtool/parsers/cfg.py @@ -1,66 +1,77 @@ -""" -Module containing classes used to parse custom CFG file format. +"""Module containing classes used to parse custom CFG file format. Format is based upon GROMACS .itp files but does not support nesting of sections. """ -import os import collections +import contextlib +import pathlib +import typing class DuplicateSectionError(KeyError): - """ - Exception used to indicate that a section has appeared twice in a file. - """ + """Exception used to indicate that a section has appeared twice in a file.""" def __init__(self, section, filename): - msg = "Section '{0}' appears twice in file '{1}'.".format(section, filename) - super(DuplicateSectionError, self).__init__(msg) + msg = f"Section '{section}' appears twice in file '{filename}'." + super().__init__(msg) class NoSectionError(KeyError): - """ - Exception used to indicate that a file contains no sections. - """ + """Exception used to indicate that a file contains no sections.""" def __init__(self, filename): - msg = "File '{0}' contains no '[]' section headers.".format(filename) - super(NoSectionError, self).__init__(msg) + msg = f"File '{filename}' contains no '[]' section headers." + super().__init__(msg) -class CFG(collections.OrderedDict): - """ - Class representing a CFG file. +class CFG(collections.OrderedDict, contextlib.AbstractContextManager): + """Class representing a CFG file. Contains a dictionary of Sections. """ - __slots__ = ["filename"] - - def __init__(self, filename=None): - """ - Parse a config file and extract Sections. + def __init__(self, + filename: typing.Optional[typing.Union[str, + pathlib.Path]] = None): + """Parse a config file and extract Sections. :param filename: Name of file to read :return: Instance of CFG """ - super(CFG, self).__init__() - self.filename = filename + super().__init__() + self.filename = None + + if filename is not None: + self.filename = pathlib.Path(filename) + self._read_file() + def _read_line(self, line: str) -> typing.Optional[str]: + # Strip comments + line = line.split(';')[0].strip() + if not line: + return None + + # Handle include directive + if line.startswith('#include'): + include_file = line.split()[1].strip('"') + other = type(self)(self.filename.parent.joinpath(include_file)) + self.update(other) + return None + + return line + + def _read_file(self) -> None: with open(self.filename) as f: curr_section = None - for line in f: - line = line.strip() - if not line or line.startswith(";"): - continue - elif line.startswith("#include"): - cfg2 = CFG(os.path.join(os.path.dirname(self.filename), - line.split()[1])) - self.update(cfg2) + for line in f: + line = self._read_line(line) + if line is None: continue - elif line.startswith("["): + if line.startswith("["): curr_section = line.strip("[ ]") if curr_section in self: - raise DuplicateSectionError(curr_section, self.filename) + raise DuplicateSectionError(curr_section, + self.filename) self[curr_section] = [] continue @@ -69,9 +80,3 @@ def __init__(self, filename=None): self[curr_section].append(toks) except KeyError as e: raise NoSectionError(self.filename) from e - - def __enter__(self): - return self - - def __exit__(self, type, value, traceback): - pass diff --git a/pycgtool/parsers/itp.py b/pycgtool/parsers/itp.py index 17c502d..73559f8 100644 --- a/pycgtool/parsers/itp.py +++ b/pycgtool/parsers/itp.py @@ -1,44 +1,29 @@ -""" -Module containing classes used to parse ITP/TOP file format. -""" +"""Module containing classes used to parse ITP/TOP file format.""" -import os import collections -from .cfg import NoSectionError, DuplicateSectionError +from .cfg import CFG, NoSectionError, DuplicateSectionError -class ITP(collections.OrderedDict): - """ - Class representing an .itp file + +class ITP(CFG): + """Class representing an .itp file Contains a dictionary for every molecule definition """ - __slots__ = ["filename"] - - def __init__(self, filename=None): - super(ITP, self).__init__() - self.filename = filename + def _read_file(self) -> None: mol_sections = ["atoms", "bonds", "angles", "dihedrals"] with open(self.filename) as f: curr_section = None curr_mol = None - lines = f.readlines() - for i, line in enumerate(lines): - line = line.strip() - if not line or line.startswith(";"): - continue - elif line.startswith("#"): - if line.startswith("#include"): - print(line.split()[1].strip('"'), line) - itp2 = ITP(os.path.join(os.path.dirname(self.filename), - line.split()[1].strip('"'))) - self.update(itp2) + for line in f: + line = self._read_line(line) + if line is None: continue - elif line.startswith("["): - curr_section = line.split(';')[0].strip("[ ]") + if line.startswith("["): + curr_section = line.strip("[ ]") if curr_section in mol_sections: if curr_section not in self[curr_mol]: self[curr_mol][curr_section] = [] @@ -56,9 +41,3 @@ def __init__(self, filename=None): self[curr_mol][curr_section].append(toks) except KeyError as e: raise NoSectionError(self.filename) from e - - def __enter__(self): - return self - - def __exit__(self, type, value, traceback): - pass \ No newline at end of file From fd57081e08b1242830b5a74ba885d25900ff2f53 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 19 Sep 2020 16:27:22 +0100 Subject: [PATCH 118/251] style: Address several linter complaints --- pycgtool/bondset.py | 10 ++---- pycgtool/parsers/cfg.py | 3 ++ pycgtool/util.py | 68 +++++++++++++++++++++++++---------------- 3 files changed, 47 insertions(+), 34 deletions(-) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index 2ed4a4c..9b7654b 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -10,11 +10,7 @@ import numpy as np import mdtraj - -try: - from tqdm import tqdm -except ImportError: - from .util import tqdm_dummy as tqdm +import tqdm from .mapping import VirtualMap from .functionalforms import get_functional_forms @@ -439,12 +435,12 @@ def boltzmann_invert(self, progress=False): """ Perform Boltzmann Inversion of all bonds to calculate equilibrium value and force constant. - :param progress: Display a progress bar using tqdm if available + :param progress: Display a progress bar using tqdm """ bond_iter = itertools.chain(*self._molecules.values()) if progress: total = sum(map(len, self._molecules.values())) - bond_iter = tqdm(bond_iter, total=total) + bond_iter = tqdm.tqdm(bond_iter, total=total) for bond in bond_iter: try: diff --git a/pycgtool/parsers/cfg.py b/pycgtool/parsers/cfg.py index b8763e0..3fdad3d 100644 --- a/pycgtool/parsers/cfg.py +++ b/pycgtool/parsers/cfg.py @@ -80,3 +80,6 @@ def _read_file(self) -> None: self[curr_section].append(toks) except KeyError as e: raise NoSectionError(self.filename) from e + + def __exit__(self, exc_type, exc_value, traceback): + pass diff --git a/pycgtool/util.py b/pycgtool/util.py index 23bfe75..ac3cb11 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -36,6 +36,7 @@ def circular_mean(values): x_av, y_av = np.nanmean(vec, axis=0) return np.arctan2(y_av, x_av) + def circular_variance(values): """ Return variance of angles on a cirle @@ -50,7 +51,7 @@ def circular_variance(values): mean = circular_mean(values) diff = values - mean - diff -= np.rint(diff / two_pi ) * two_pi + diff -= np.rint(diff / two_pi) * two_pi return np.nanmean(np.square(diff)) @@ -83,10 +84,14 @@ def append_if_not_in(lst, item): # Support GROMACS RTP + to link to next residue if node2.startswith("+"): for pair2 in pairs: - if node2.strip("+") == pair2[0] and "+" + pair2[1] not in chain: - append_if_not_in(ret, spare + (node1, node2, "+" + pair2[1])) - elif node2.strip("+") == pair2[1] and "+" + pair2[0] not in chain: - append_if_not_in(ret, spare + (node1, node2, "+" + pair2[0])) + if node2.strip("+") == pair2[ + 0] and "+" + pair2[1] not in chain: + append_if_not_in( + ret, spare + (node1, node2, "+" + pair2[1])) + elif node2.strip("+") == pair2[ + 1] and "+" + pair2[0] not in chain: + append_if_not_in( + ret, spare + (node1, node2, "+" + pair2[0])) except AttributeError: pass @@ -143,20 +148,25 @@ def backup_file(name): break os.rename(name, new_name) - logger.warning("Existing file {0} backed up as {1}".format(name, new_name)) + logger.warning('Existing file %s backed up as %s', name, new_name) return new_name -def sliding(vals): - """ - Yield three values in a sliding window along an iterable. +def sliding(vals: typing.Iterable): + """Yield three values in a sliding window along an iterable. :param vals: Iterable to iterate over :return: Generator of tuples """ it = iter(vals) prev = None - current = next(it) + + try: + current = next(it) + + except StopIteration: + raise ValueError('Cannot make sliding window over empty iterable') + for nxt in it: yield (prev, current, nxt) prev = current @@ -164,7 +174,10 @@ def sliding(vals): yield (prev, current, None) -def cmp_file_whitespace_float(ref_filename, test_filename, rtol=0.01, verbose=False): +def cmp_file_whitespace_float(ref_filename, + test_filename, + rtol=0.01, + verbose=False): """ Compare two files ignoring spacing on a line and using a tolerance on floats @@ -181,7 +194,10 @@ def cmp_file_whitespace_float(ref_filename, test_filename, rtol=0.01, verbose=Fa ref_lines = ref.readlines() test_lines = test.readlines() - return cmp_whitespace_float(ref_lines, test_lines, rtol=rtol, verbose=verbose) + return cmp_whitespace_float(ref_lines, + test_lines, + rtol=rtol, + verbose=verbose) def number_or_string(string: str) -> typing.Union[float, int, str]: @@ -209,7 +225,8 @@ def cmp_whitespace_float(ref_lines, test_lines, rtol=0.01, verbose=False): :return: True if all lines are the same, else False """ diff_lines = [] - for i, (ref_line, test_line) in enumerate(itertools.zip_longest(ref_lines, test_lines)): + for i, (ref_line, test_line) in enumerate( + itertools.zip_longest(ref_lines, test_lines)): # Shortcut trivial comparisons if ref_line is None or test_line is None: diff_lines.append((i, ref_line, test_line)) @@ -244,10 +261,6 @@ def cmp_whitespace_float(ref_lines, test_lines, rtol=0.01, verbose=False): return len(diff_lines) == 0 -def tqdm_dummy(iterable, **kwargs): - return iterable - - def file_write_lines(filename, lines=None, backup=True, append=False): """ Open a file and write lines to it. @@ -267,22 +280,22 @@ def file_write_lines(filename, lines=None, backup=True, append=False): print(line, file=f) -def any_starts_with(iterable, char): - """ - Return True if any string(s) in nested iterable starts with 'char'. +def any_starts_with(iterable: typing.Iterable, char: str) -> bool: + """Return True if any string(s) in nested iterable starts with a given character. :param iterable iterable: Nested iterable of strings to check :param str char: Char to check each string :return bool: True if any string in nested iterable starts with char, else False """ - recurse = functools.partial(any_starts_with, char=char) - if type(iterable) is str: + if isinstance(iterable, str): return iterable.startswith(char) - else: - return any(map(recurse, iterable)) + + recurse = functools.partial(any_starts_with, char=char) + return any(map(recurse, iterable)) -def compare_trajectories(*trajectory_files: typing.Iterable[typing.Union[str, pathlib.Path]], +def compare_trajectories(*trajectory_files: typing.Iterable[typing.Union[ + str, pathlib.Path]], topology_file: typing.Union[str, pathlib.Path], rtol: float = 0.001) -> bool: """Compare multiple trajectory files for equality. @@ -296,7 +309,7 @@ def compare_trajectories(*trajectory_files: typing.Iterable[typing.Union[str, pa for traj_file in trajectory_files[1:]: try: traj = mdtraj.load(str(traj_file), top=str(topology_file)) - + except ValueError as exc: raise ValueError('Topology does not match') from exc @@ -309,7 +322,8 @@ def compare_trajectories(*trajectory_files: typing.Iterable[typing.Union[str, pa raise ValueError('Coordinates do not match') if not np.allclose(traj.time, ref_traj.time, rtol=rtol): raise ValueError('Time does not match') - if not np.allclose(traj.unitcell_vectors, ref_traj.unitcell_vectors, rtol=rtol): + if not np.allclose( + traj.unitcell_vectors, ref_traj.unitcell_vectors, rtol=rtol): raise ValueError('Unitcell does not match') return True From 59cf77955c16d43f7b658ecb51da27d1a7008245 Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 21 Sep 2020 19:07:48 +0100 Subject: [PATCH 119/251] style: Clean mapping.py --- pycgtool/mapping.py | 122 ++++++++++++++++++++++++++------------------ 1 file changed, 72 insertions(+), 50 deletions(-) diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index b8751aa..27f0dbb 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -23,14 +23,15 @@ class BeadMap: - """ - POD class holding values relating to the AA->CG transformation for a single bead. - """ - __slots__ = ["name", "num", "type", "atoms", "charge", "mass", "weights", "weights_dict"] - - def __init__(self, name, num, type=None, atoms=None, charge=0, mass=0): - """ - Create a single bead mapping. + """POD class holding values relating to the AA->CG transformation for a single bead.""" + def __init__(self, + name: str, + num: int, + type: str = None, + atoms=None, + charge: float = 0, + mass: float = 0): + """Create a single bead mapping. :param str name: The name of the bead :param int num: The number of the bead @@ -47,14 +48,16 @@ def __init__(self, name, num, type=None, atoms=None, charge=0, mass=0): self.atoms = atoms # NB: Mass weights are added in Mapping.__init__ if an itp file is provided - self.weights_dict = {"geom": np.array([[1. / len(atoms)] for _ in atoms], dtype=np.float32), - "first": np.array([[1.]] + [[0.] for _ in atoms[1:]], dtype=np.float32)} + self.weights_dict = { + "geom": np.array([[1. / len(atoms)] for _ in atoms], + dtype=np.float32), + "first": np.array([[1.]] + [[0.] for _ in atoms[1:]], + dtype=np.float32) + } self.weights = self.weights_dict["geom"] def __repr__(self): - return "BeadMap #{0} {1} type: {2} mass: {3} charge: {4}".format( - self.num, self.name, self.type, self.mass, self.charge - ) + return f"BeadMap #{self.num} {self.name} type: {self.type} mass: {self.mass} charge: {self.charge}" def __iter__(self): """ @@ -72,12 +75,8 @@ def __getitem__(self, item): class VirtualMap(BeadMap): - __slots__ = ["name", "type", "atoms", "charge", "mass", "weights", "weights_dict", - "gromacs_type_id_dict", "gromacs_type_id"] - def __init__(self, name, num, type=None, atoms=None, charge=0): - """ - Create a single bead mapping. + """Create a single bead mapping. :param str name: The name of the bead :param int num: The number of the bead @@ -85,21 +84,24 @@ def __init__(self, name, num, type=None, atoms=None, charge=0): :param List[str] atoms: The CG bead names from which the bead position is determined :param float charge: The net charge on the bead """ - super().__init__(name, num, type=type, atoms=atoms, charge=charge, mass=0.) + super().__init__(name, + num, + type=type, + atoms=atoms, + charge=charge, + mass=0.) self.gromacs_type_id_dict = {"geom": 1, "mass": 2} self.gromacs_type_id = self.gromacs_type_id_dict["geom"] class Mapping: - """ - Class used to perform the AA->CG mapping. + """Class used to perform the AA->CG mapping. Contains a dictionary of lists of BeadMaps. Each list corresponds to a single molecule. """ def __init__(self, filename: str, options, itp_filename: str = None): - """ - Read in the AA->CG mapping from a file. + """Read in the AA->CG mapping from a file. :param filename: File from which to read mapping :param options: Options from command line @@ -210,8 +212,7 @@ def _mol_map_from_section( name, typ, first, *atoms = mol_section[i][1:] except KeyError as exc: - raise ValueError( - '"{0}" line prefix invalid'.format(name)) from exc + raise ValueError(f'"{name}" line prefix invalid') from exc try: # Allow optional charge in mapping file @@ -239,6 +240,9 @@ def rename_atoms(self) -> None: in the input topology file and not have this broken by MDTraj renaming the residues and atoms. """ + # We need to use a couple of protected methods from MDTraj here + # pylint: disable=protected-access + PDBTrajectoryFile._loadNameReplacementTables() atom_replacements = {} @@ -247,7 +251,8 @@ def rename_atoms(self) -> None: try: mol_name = PDBTrajectoryFile._residueNameReplacements[mol_name] - atom_replacements = PDBTrajectoryFile._atomNameReplacements[mol_name] + atom_replacements = PDBTrajectoryFile._atomNameReplacements[ + mol_name] except KeyError: continue @@ -257,11 +262,9 @@ def rename_atoms(self) -> None: for bead in mol_map: bead.atoms = [ atom_replacements[atom] - if atom in atom_replacements - else atom + if atom in atom_replacements else atom for atom in bead.atoms ] - pass def __len__(self): return len(self._mappings) @@ -278,11 +281,10 @@ def __iter__(self): def items(self): return self._mappings.items() - def _guess_atom_masses(self): - """ - Guess atom masses from names - """ - dist_dat_dir = os.path.join(dir_up(os.path.realpath(__file__), 2), "data") + def _guess_atom_masses(self) -> None: + """Guess atom masses from their names.""" + dist_dat_dir = os.path.join(dir_up(os.path.realpath(__file__), 2), + "data") mass_file = os.path.join(dist_dat_dir, "atom_masses.json") with open(mass_file) as f: mass_dict = json.load(f) @@ -290,30 +292,43 @@ def _guess_atom_masses(self): for mol_mapping in self._mappings.values(): for bead in mol_mapping: if bead.mass == 0 and not isinstance(bead, VirtualMap): - mass_array = np.zeros((len(bead.atoms), 1), dtype=np.float32) + mass_array = np.zeros((len(bead.atoms), 1), + dtype=np.float32) + for i, atom in enumerate(bead.atoms): try: mass = mass_dict[atom[:2]] + except KeyError: try: mass = mass_dict[atom[0]] + except KeyError: - msg = "Mass of atom {0} could not be automatically assigned, map_center=mass is not available." - raise RuntimeError(msg.format(atom)) + raise RuntimeError( + f"Mass of atom {atom} could not be automatically assigned, " + "map_center=mass is not available.") + mass_array[i] = mass + bead.mass = sum(mass_array) if not np.all(mass_array): - msg = "Some atom masses could not be automatically assigned, map_center=mass is not available." - raise RuntimeError(msg) + raise RuntimeError( + "Some atom masses could not be automatically assigned, " + "map_center=mass is not available") mass_array /= bead.mass bead.weights_dict["mass"] = mass_array - #set virtual bead masses# + # Set virtual bead masses + # Do this afterwards as it depends on real atom masses for bead in mol_mapping: if isinstance(bead, VirtualMap): - mass_array = np.array([real_bead.mass for real_bead in mol_mapping if real_bead.name in bead], dtype=np.float32) + mass_array = np.array([ + real_bead.mass + for real_bead in mol_mapping if real_bead.name in bead + ], dtype=np.float32) # yapf: disable + weights_array = mass_array / sum(mass_array) bead.weights_dict["mass"] = weights_array @@ -321,8 +336,7 @@ def _guess_atom_masses(self): def _cg_frame_setup( self, aa_residues: typing.Iterable[mdtraj.core.topology.Residue]): - """ - Create a new CG Frame and populate beads + """Create a new CG Frame and populate beads :param aa_residues: Iterable of atomistic residues to map from :return: New CG Frame instance """ @@ -349,8 +363,7 @@ def _cg_frame_setup( return cg_frame def apply(self, frame: Frame, cg_frame: typing.Optional[Frame] = None): - """ - Apply the AA->CG mapping to an atomistic Frame. + """Apply the AA->CG mapping to an atomistic Frame. :param frame: Frame to which mapping will be applied :param cgframe: CG Frame to remap - optional @@ -369,7 +382,8 @@ def apply(self, frame: Frame, cg_frame: typing.Optional[Frame] = None): if not np.all(unitcell_lengths): unitcell_lengths = None - residues_to_map = (res for res in frame.residues if res.name in self._mappings) + residues_to_map = (res for res in frame.residues + if res.name in self._mappings) for aa_res, cg_res in zip(residues_to_map, cg_frame.residues): mol_map = self._mappings[aa_res.name] @@ -382,13 +396,21 @@ def apply(self, frame: Frame, cg_frame: typing.Optional[Frame] = None): bead.coords = ref_coords else: - coords = np.array([aa_res.atom(atom).coords for atom in bmap], dtype=np.float32) - bead.coords = calc_coords_weight(ref_coords, coords, bmap.weights, unitcell_lengths) + coords = np.array( + [aa_res.atom(atom).coords for atom in bmap], + dtype=np.float32) + bead.coords = calc_coords_weight(ref_coords, coords, + bmap.weights, + unitcell_lengths) for bead, bmap in zip(cg_res.atoms, mol_map): if isinstance(bmap, VirtualMap): - coords = np.array([cg_res.atom(atom).coords for atom in bmap], dtype=np.float32) - bead.coords = calc_coords_weight(ref_coords, coords, bmap.weights, unitcell_lengths) + coords = np.array( + [cg_res.atom(atom).coords for atom in bmap], + dtype=np.float32) + bead.coords = calc_coords_weight(ref_coords, coords, + bmap.weights, + unitcell_lengths) cg_frame.add_frame_to_trajectory() From f9335a31610548a59407c6147461e35bc654545e Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 21 Sep 2020 19:16:55 +0100 Subject: [PATCH 120/251] style: Clean functionalforms.py --- pycgtool/functionalforms.py | 46 ++++++++++++++++++------------------- 1 file changed, 23 insertions(+), 23 deletions(-) diff --git a/pycgtool/functionalforms.py b/pycgtool/functionalforms.py index 3495165..46c7603 100644 --- a/pycgtool/functionalforms.py +++ b/pycgtool/functionalforms.py @@ -1,28 +1,28 @@ +"""Utilities for describing the functional forms of bonded potentials being calculated.""" import abc import enum import math +import typing import numpy as np -def get_functional_forms(): +def get_functional_forms() -> enum.Enum: + """Get enum of known functional forms.""" enum_dict = {} for subclass in FunctionalForm.__subclasses__(): name = subclass.__name__ enum_dict[name] = subclass - # enum_dict[name] = name return enum.Enum('FunctionalForms', enum_dict) class FunctionalForm(metaclass=abc.ABCMeta): - """ - Parent class of any functional form used in Boltzmann Inversion to convert variance to a force constant. - """ - def __init__(self, mean_func=np.nanmean, variance_func=np.nanvar): - """ - Inject functions for calculating the mean and variance into the - Boltzmann Inversion equations. + """Parent class of any functional form used in Boltzmann Inversion to convert variance to a force constant.""" + def __init__(self, + mean_func: typing.Callable = np.nanmean, + variance_func: typing.Callable = np.nanvar): + """Inject functions for calculating the mean and variance into the Boltzmann Inversion equations. :param mean_func: Function to calculate the mean - default is np.nanmean :param variance_func: Function to calculate the variance - default is np.nanvar @@ -30,9 +30,9 @@ def __init__(self, mean_func=np.nanmean, variance_func=np.nanvar): self._mean_func = mean_func self._variance_func = variance_func - def eqm(self, values, temp): - """ - Calculate equilibrium value. + def eqm(self, values: typing.Iterable[float], temp: float) -> float: # pylint: disable=unused-argument + """Calculate equilibrium value. + May be overridden by functional forms. :param values: Measured internal coordinate values from which to calculate equilibrium value @@ -42,9 +42,8 @@ def eqm(self, values, temp): return self._mean_func(values) @abc.abstractmethod - def fconst(self, values, temp): - """ - Calculate force constant. + def fconst(self, values: typing.Iterable[float], temp: float) -> float: + """Calculate force constant. Abstract static method to be defined by all functional forms. :param values: Measured internal coordinate values from which to calculate force constant @@ -54,30 +53,31 @@ def fconst(self, values, temp): raise NotImplementedError @abc.abstractproperty - def gromacs_type_ids(self): - """ - Return tuple of GROMACS potential type ids when used as length, angle, dihedral. + def gromacs_type_ids(self) -> typing.Tuple[int]: + """Return tuple of GROMACS potential type ids when used as length, angle, dihedral. :return tuple[int]: Tuple of GROMACS potential type ids """ raise NotImplementedError @classmethod - def gromacs_type_id_by_natoms(cls, natoms): - """ - Return the GROMACS potential type id for this functional form when used with natoms. + def gromacs_type_id_by_natoms(cls, natoms: int) -> int: + """Return the GROMACS potential type id for this functional form when used with natoms. :param int natoms: :return int: GROMACS potential type id """ tipe = cls.gromacs_type_ids[natoms - 2] if tipe is None: - raise TypeError("The functional form {0} does not have a defined GROMACS potential type when used with {1} atoms.".format(cls.__name__, natoms)) + raise TypeError( + f"The functional form {cls.__name__} does not have a defined GROMACS " + f"potential type when used with {natoms} atoms.") return tipe class Harmonic(FunctionalForm): - gromacs_type_ids = (1, 1, 1) # Consider whether to use improper (type 2) instead, it is actually harmonic + # TODO: Consider whether to use improper (type 2) instead, it is actually harmonic + gromacs_type_ids = (1, 1, 1) def fconst(self, values, temp): rt = 8.314 * temp / 1000. From 1200bb06aee59e8c3561c6e046ae434b05624b18 Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 21 Sep 2020 20:24:52 +0100 Subject: [PATCH 121/251] style: Clean bondset.py --- pycgtool/bondset.py | 333 ++++++++++++++++++++++++++------------------ 1 file changed, 198 insertions(+), 135 deletions(-) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index 9b7654b..4c8b1db 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -5,10 +5,11 @@ """ import itertools -import math import logging -import numpy as np +import math +import typing +import numpy as np import mdtraj import tqdm @@ -28,16 +29,15 @@ class Bond: - """ - Class holding the properties of a single bonded term. + """Class holding the properties of a single bonded term. Bond lengths, angles and dihedrals are all equivalent, distinguished by the number of atoms present. """ - __slots__ = ["atoms", "atom_numbers", "values", "eqm", "fconst", "gromacs_type_id", "_func_form"] - - def __init__(self, atoms, atom_numbers=None, func_form=None): - """ - Create a single bond definition. + def __init__(self, + atoms: typing.Iterable[str], + atom_numbers: typing.Optional[typing.Iterable[int]] = None, + func_form=None): + """Create a single bond definition. :param List[str] atoms: List of atom names defining the bond :param List[int] atom_numbers: List of atom numbers defining the bond @@ -52,20 +52,20 @@ def __init__(self, atoms, atom_numbers=None, func_form=None): self._func_form = func_form self.gromacs_type_id = func_form.gromacs_type_id_by_natoms(len(atoms)) - def __len__(self): + def __len__(self) -> int: return len(self.atoms) def __iter__(self): return iter(self.atoms) - def boltzmann_invert(self, temp=310): - """ - Perform Boltzmann Inversion using measured values of bond to calculate equilibrium value and force constant. + def boltzmann_invert(self, temp: float = 310) -> None: + """Perform Boltzmann Inversion using measured values of bond to calculate equilibrium value and force constant. :param temp: Temperature at which the simulation was performed """ if len(self.values) == 0: - raise ValueError("No bonds were measured between atoms {0}".format(self.atoms)) + raise ValueError("No bonds were measured between atoms {0}".format( + self.atoms)) values = np.array(self.values) @@ -86,68 +86,78 @@ def boltzmann_invert(self, temp=310): # Happens when variance is 0, i.e. we only have one value self.fconst = float("inf") - def __repr__(self): + def __repr__(self) -> str: try: return "".format( - ", ".join(self.atoms), self.eqm, self.fconst - ) + ", ".join(self.atoms), self.eqm, self.fconst) except (AttributeError, TypeError): return "".format(", ".join(self.atoms)) class BondSet: - """ - Class used to perform bond measurements in a Frame. + """Class used to perform bond measurements in a Frame. - BondSet contains a dictionary of lists of Bonds. Each list corresponds to a single molecule. + BondSet contains a dictionary of lists of Bonds. Each list corresponds to a single molecule. """ - def __init__(self, filename, options): - """ - Read in bonds from a file. - - :param filename: File to read - :return: Instance of BondSet - """ - self._molecules = {} - - self._fconst_constr_threshold = options.constr_threshold + def _get_default_func_forms(self, options): try: - self._temperature = options.temperature - except AttributeError: - self._temperature = 310. + default_fc = options.default_fc - try: - self._default_fc = options.default_fc except AttributeError: - self._default_fc = False + default_fc = False + + if default_fc: + default_forms = [ + 'MartiniDefaultLength', 'MartiniDefaultAngle', + 'MartiniDefaultDihedral' + ] + else: + default_forms = ['Harmonic', 'CosHarmonic', 'Harmonic'] - # Setup default functional forms - # functional_forms_map = FunctionalForms() functional_forms_map = get_functional_forms() - if self._default_fc: - default_forms = ["MartiniDefaultLength", "MartiniDefaultAngle", "MartiniDefaultDihedral"] - else: - default_forms = ["Harmonic", "CosHarmonic", "Harmonic"] - self._functional_forms = [None, None] - self._functional_forms.extend(map(lambda x: functional_forms_map[x].value, default_forms)) + functional_forms = [None, None] + functional_forms.extend( + [functional_forms_map[ff].value for ff in default_forms]) try: - self._functional_forms[2] = functional_forms_map[options.length_form].value + functional_forms[2] = functional_forms_map[ + options.length_form].value except AttributeError: pass try: - self._functional_forms[3] = functional_forms_map[options.angle_form].value + functional_forms[3] = functional_forms_map[ + options.angle_form].value except AttributeError: pass try: - self._functional_forms[4] = functional_forms_map[options.dihedral_form].value + functional_forms[4] = functional_forms_map[ + options.dihedral_form].value except AttributeError: pass + return functional_forms + + def __init__(self, filename: str, options): + """Read in bonds from a file. + + :param filename: File to read + :return: Instance of BondSet + """ + self._molecules = {} + + self._fconst_constr_threshold = options.constr_threshold + + try: + self._temperature = options.temperature + except AttributeError: + self._temperature = 310. + + self._functional_forms = self._get_default_func_forms(options) + with CFG(filename) as cfg: for mol_name, mol_section in cfg.items(): self._molecules[mol_name] = [] @@ -163,12 +173,12 @@ def __init__(self, filename, options): # inject dependencies for mean and variance functions # TODO: Should we allow overriding functional forms per bond? func_form = self._functional_forms[len(atomlist)]( - mean_function, - variance_function - ) + mean_function, variance_function) if {x for x in atomlist if atomlist.count(x) > 1}: - raise ValueError("Defined bond '{0}' contains duplicate atoms".format(atomlist)) + raise ValueError( + "Defined bond '{0}' contains duplicate atoms". + format(atomlist)) mol_bonds.append(Bond(atoms=atomlist, func_form=func_form)) if len(atomlist) > 2: @@ -180,25 +190,20 @@ def __init__(self, filename, options): if options.generate_angles: for atomlist in angles: mol_bonds.append( - Bond( - atoms=atomlist, - func_form=self._functional_forms[3](circular_mean, circular_variance) - ) - ) + Bond(atoms=atomlist, + func_form=self._functional_forms[3]( + circular_mean, circular_variance))) if options.generate_dihedrals: for atomlist in dihedrals: mol_bonds.append( - Bond( - atoms=atomlist, - func_form=self._functional_forms[4](circular_mean, circular_variance) - ) - ) + Bond(atoms=atomlist, + func_form=self._functional_forms[4]( + circular_mean, circular_variance))) @staticmethod def _create_angles(mol_bonds): - """ - Create angles and dihedrals from bonded topology. + """Create angles and dihedrals from bonded topology. :param mol_bonds: List of bonds within a molecule to generate angles for :return: List of angle and dihedral bond name tuples @@ -208,9 +213,13 @@ def _create_angles(mol_bonds): dihedrals = extend_graph_chain(angles, bonds) return angles, dihedrals - def get_bonds(self, mol, natoms, select=lambda x: True): - """ - Return list of bonds from molecule containing natoms atoms. + def get_bonds( + self, + mol: str, + natoms: int, + select: typing.Callable[[Bond], bool] = lambda x: True + ) -> typing.List[Bond]: + """Return list of bonds from molecule containing natoms atoms. :param str mol: Molecule name :param int natoms: Number of atoms in bond, i.e. 2 for bond length, 3 for angle, 4 for dihedral @@ -219,57 +228,74 @@ def get_bonds(self, mol, natoms, select=lambda x: True): """ if natoms == -1: return [bond for bond in self._molecules[mol] if select(bond)] - return [bond for bond in self._molecules[mol] if len(bond.atoms) == natoms and select(bond)] + + return [ + bond for bond in self._molecules[mol] + if len(bond.atoms) == natoms and select(bond) + ] def get_bond_lengths(self, mol, with_constr=False): - """ - Return list of all bond lengths in molecule. May include constraints. + """Return list of all bond lengths in molecule. May include constraints. :param mol: Molecule name to return bonds for :param with_constr: Include constraints? :return: List of bonds """ if with_constr: - return [bond for bond in self._molecules[mol] if len(bond.atoms) == 2] - else: - return [bond for bond in self._molecules[mol] if len(bond.atoms) == 2 and bond.fconst < self._fconst_constr_threshold] + return [ + bond for bond in self._molecules[mol] if len(bond.atoms) == 2 + ] + + return [ + bond for bond in self._molecules[mol] if len(bond.atoms) == 2 + and bond.fconst < self._fconst_constr_threshold + ] def get_bond_length_constraints(self, mol): - """ - Return list of all bond length constraints in molecule. + """Return list of all bond length constraints in molecule. :param mol: Molecule name to return bonds for :return: List of bonds """ - return [bond for bond in self._molecules[mol] if len(bond.atoms) == 2 and bond.fconst >= self._fconst_constr_threshold] + return [ + bond for bond in self._molecules[mol] if len(bond.atoms) == 2 + and bond.fconst >= self._fconst_constr_threshold + ] def get_bond_angles(self, mol, exclude_triangle=True): - """ - Return list of all bond angles in molecule. + """Return list of all bond angles in molecule. :param mol: Molecule name to return bonds for :param exclude_triangle: Exclude angles that are part of a triangle? :return: List of bonds """ - angles = [bond for bond in self._molecules[mol] if len(bond.atoms) == 3] + angles = [ + bond for bond in self._molecules[mol] if len(bond.atoms) == 3 + ] if exclude_triangle: - edges = [tuple(bond.atoms) for bond in self.get_bond_lengths(mol, with_constr=True)] + edges = [ + tuple(bond.atoms) + for bond in self.get_bond_lengths(mol, with_constr=True) + ] def is_triangle(atoms): triangle_edges = 0 for j in range(3): - if (atoms[j - 1], atoms[j]) in edges or (atoms[j], atoms[j - 1]) in edges: + if (atoms[j - 1], + atoms[j]) in edges or (atoms[j], + atoms[j - 1]) in edges: triangle_edges += 1 return triangle_edges >= 3 - angles = [angle for angle in angles if not is_triangle(angle.atoms)] + angles = [ + angle for angle in angles if not is_triangle(angle.atoms) + ] return angles def get_bond_dihedrals(self, mol): - """ - Return list of all bond dihedrals in molecule. + """Return list of all bond dihedrals in molecule. :param mol: Molecule name to return bonds for :return: List of bonds @@ -277,16 +303,14 @@ def get_bond_dihedrals(self, mol): return [bond for bond in self._molecules[mol] if len(bond.atoms) == 4] def get_virtual_beads(self, mapping): - """ - Return list of all virtual beads in molecule + """Return list of all virtual beads in molecule :param mapping: :return: list of virtual beads """ return [bead for bead in mapping if isinstance(bead, VirtualMap)] def _populate_atom_numbers(self, mapping): - """ - Add atom numbers to all bonds. + """Add atom numbers to all bonds. Uses previously defined atom names. @@ -303,15 +327,21 @@ def _populate_atom_numbers(self, mapping): for bond in self._molecules[mol]: # TODO this causes issue #8 try: - bond.atom_numbers = [index.index(atom.lstrip("+-")) for atom in bond.atoms] + bond.atom_numbers = [ + index.index(atom.lstrip("+-")) for atom in bond.atoms + ] except ValueError as e: - missing = [atom for atom in bond.atoms if atom.lstrip("+-") not in index] - e.args = ("Bead(s) {0} do(es) not exist in residue {1}".format(missing, mol),) + missing = [ + atom for atom in bond.atoms + if atom.lstrip("+-") not in index + ] + e.args = ( + "Bead(s) {0} do(es) not exist in residue {1}".format( + missing, mol), ) raise def write_itp(self, filename, mapping): - """ - Output a GROMACS .itp file containing atoms/beads and bonded terms. + """Output a GROMACS .itp file containing atoms/beads and bonded terms. :param filename: Name of output file :param mapping: AA->CG Mapping from which to collect bead properties @@ -320,15 +350,24 @@ def write_itp(self, filename, mapping): file_write_lines(filename, self.itp_text(mapping)) def itp_text(self, mapping): - atom_template = {"nomass": "{0:4d} {1:4s} {2:4d} {3:4s} {4:4s} {5:4d} {6:8.3f}", - "mass": "{0:4d} {1:4s} {2:4d} {3:4s} {4:4s} {5:4d} {6:8.3f} {7:8.3f}"} + atom_template = { + "nomass": "{0:4d} {1:4s} {2:4d} {3:4s} {4:4s} {5:4d} {6:8.3f}", + "mass": + "{0:4d} {1:4s} {2:4d} {3:4s} {4:4s} {5:4d} {6:8.3f} {7:8.3f}" + } - def write_bond_angle_dih(bonds, section_header, print_fconst=True, multiplicity=None, rad2deg=False): + def write_bond_angle_dih(bonds, + section_header, + print_fconst=True, + multiplicity=None, + rad2deg=False): ret_lines = [] if bonds: ret_lines.append("\n[ {0:s} ]".format(section_header)) for bond in bonds: - line = " ".join(["{0:4d}".format(atnum + 1) for atnum in bond.atom_numbers]) + line = " ".join([ + "{0:4d}".format(atnum + 1) for atnum in bond.atom_numbers + ]) eqm = math.degrees(bond.eqm) if rad2deg else bond.eqm line += " {0:4d} {1:12.5f}".format(bond.gromacs_type_id, eqm) if print_fconst: @@ -346,16 +385,20 @@ def write_bond_angle_dih(bonds, section_header, print_fconst=True, multiplicity= "; University of Southampton", "; https://github.com/jag1g13/pycgtool", ";" - ] + ] # yapf: disable # Print molecule - not_calc = " Parameters have not been calculated." for mol in self._molecules: if mol not in mapping: - logger.warning("Molecule '{0}' present in bonding file, but not in mapping.".format(mol) + not_calc) + logger.warning(( + "Molecule '%s' present in bonding file, but not in mapping. " + "Parameters have not been calculated."), mol) continue - if not all((bond.fconst is not None for bond in self._molecules[mol])): - logger.warning("Molecule '{0}' has no measured bond values.".format(mol) + not_calc) + + if not all( + (bond.fconst is not None for bond in self._molecules[mol])): + logger.warning(("Molecule '%s' has no measured bond values. " + "Parameters have not been calculated."), mol) continue ret_lines.append("\n[ moleculetype ]") @@ -367,37 +410,52 @@ def write_bond_angle_dih(bonds, section_header, print_fconst=True, multiplicity= # atnum type resnum resname atname c-group charge (mass) if isinstance(bead, VirtualMap): ret_lines.append(atom_template["mass"].format( - i, bead.type, 1, mol, bead.name, i, bead.charge, bead.mass - )) + i, bead.type, 1, mol, bead.name, i, bead.charge, + bead.mass)) else: ret_lines.append(atom_template["nomass"].format( - i, bead.type, 1, mol, bead.name, i, bead.charge - )) + i, bead.type, 1, mol, bead.name, i, bead.charge)) virtual_beads = self.get_virtual_beads(mapping[mol]) if len(virtual_beads) != 0: ret_lines.append("\n[ virtual_sitesn ]") - excl_lines = ["\n[ exclusions ]"] # Exclusions section for virtual sites + excl_lines = ["\n[ exclusions ]" + ] # Exclusions section for virtual sites for vbead in virtual_beads: - cg_ids = sorted([bead.num + 1 for bead in mapping[mol] if bead.name in vbead.atoms]) + cg_ids = sorted([ + bead.num + 1 for bead in mapping[mol] + if bead.name in vbead.atoms + ]) cg_ids_string = " ".join(map(str, cg_ids)) - ret_lines.append("{0:^6d} {1:^6d} {2}".format(vbead.num+1, vbead.gromacs_type_id, cg_ids_string)) - vsite_exclusions = "{} ".format(vbead.num + 1) + cg_ids_string + ret_lines.append("{0:^6d} {1:^6d} {2}".format( + vbead.num + 1, vbead.gromacs_type_id, cg_ids_string)) + vsite_exclusions = "{} ".format(vbead.num + + 1) + cg_ids_string excl_lines.append(vsite_exclusions) ret_lines.extend(excl_lines) - ret_lines.extend(write_bond_angle_dih(self.get_bond_lengths(mol), "bonds")) - ret_lines.extend(write_bond_angle_dih(self.get_bond_angles(mol), "angles", rad2deg=True)) - ret_lines.extend(write_bond_angle_dih(self.get_bond_dihedrals(mol), "dihedrals", multiplicity=1, rad2deg=True)) - ret_lines.extend(write_bond_angle_dih(self.get_bond_length_constraints(mol), "constraints", print_fconst=False)) + ret_lines.extend( + write_bond_angle_dih(self.get_bond_lengths(mol), "bonds")) + ret_lines.extend( + write_bond_angle_dih(self.get_bond_angles(mol), + "angles", + rad2deg=True)) + ret_lines.extend( + write_bond_angle_dih(self.get_bond_dihedrals(mol), + "dihedrals", + multiplicity=1, + rad2deg=True)) + ret_lines.extend( + write_bond_angle_dih(self.get_bond_length_constraints(mol), + "constraints", + print_fconst=False)) return ret_lines def apply(self, frame): - """ - Calculate bond lengths/angles for all trajectory frames with a Frame instance and store into Bonds. + """Calculate bond lengths/angles for all trajectory frames with a Frame instance and store into Bonds. :param frame: Frame from which to calculate values """ @@ -412,7 +470,7 @@ def apply(self, frame): bond_indices = [] for prev_residue, residue, next_residue in sliding( - frame._topology.residues): + frame.residues): adj_res = {"-": prev_residue, "+": next_residue} # Need access to adjacent residues, so can't just iterate over these directly @@ -431,9 +489,8 @@ def apply(self, frame): vals = calc[len(bond.atoms)](frame._trajectory, bond_indices) bond.values = vals.flatten() - def boltzmann_invert(self, progress=False): - """ - Perform Boltzmann Inversion of all bonds to calculate equilibrium value and force constant. + def boltzmann_invert(self, progress: bool = False) -> None: + """Perform Boltzmann Inversion of all bonds to calculate equilibrium value and force constant. :param progress: Display a progress bar using tqdm """ @@ -449,9 +506,10 @@ def boltzmann_invert(self, progress=False): pass @staticmethod - def _get_lines_for_bond_dump(bonds, target_number=None, rad2deg=False): - """ - Return a dump of bond measurements as a list of lines of text. + def _get_lines_for_bond_dump(bonds, + target_number: typing.Optional[int] = None, + rad2deg: bool = False) -> typing.List[str]: + """Return a dump of bond measurements as a list of lines of text. :param bonds: Iterable of bonds :param int target_number: Sample size of bonds to dump - None will dump all bonds @@ -459,36 +517,41 @@ def _get_lines_for_bond_dump(bonds, target_number=None, rad2deg=False): :return List[str]: Lines of bond measurements dump """ ret_lines = [] - for row in transpose_and_sample((bond.values for bond in bonds), n=target_number): + for row in transpose_and_sample((bond.values for bond in bonds), + n=target_number): if rad2deg: row = [math.degrees(val) for val in row] - ret_lines.append((len(row) * "{:12.5f}").format(*row)) + + ret_lines.append((len(row) * '{:12.5f}').format(*row)) return ret_lines - def dump_values(self, target_number=10000): - """ - Output measured bond values to files for length, angles and dihedrals. + def dump_values(self, target_number: int = 10000): + """Output measured bond values to files for length, angles and dihedrals. - :param int target_number: Approx number of sample measurements to output. If None, all samples will be output + :param int target_number: Approx number of sample measurements to output. If None, all samples will be output. """ - for mol in self._molecules: - if mol == "SOL": + if mol == 'SOL': continue + bonds = self.get_bond_lengths(mol, with_constr=True) if bonds: lines = BondSet._get_lines_for_bond_dump(bonds, target_number) - file_write_lines("{0}_length.dat".format(mol), lines) + file_write_lines('{0}_length.dat'.format(mol), lines) bonds = self.get_bond_angles(mol) if bonds: - lines = BondSet._get_lines_for_bond_dump(bonds, target_number, rad2deg=True) - file_write_lines("{0}_angle.dat".format(mol), lines) + lines = BondSet._get_lines_for_bond_dump(bonds, + target_number, + rad2deg=True) + file_write_lines('{0}_angle.dat'.format(mol), lines) bonds = self.get_bond_dihedrals(mol) if bonds: - lines = BondSet._get_lines_for_bond_dump(bonds, target_number, rad2deg=True) - file_write_lines("{0}_dihedral.dat".format(mol), lines) + lines = BondSet._get_lines_for_bond_dump(bonds, + target_number, + rad2deg=True) + file_write_lines('{0}_dihedral.dat'.format(mol), lines) def __len__(self): return len(self._molecules) From 685060c17b65b035fc22c57aa2313bb1c1b3b94e Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 21 Sep 2020 20:36:18 +0100 Subject: [PATCH 122/251] style: Clean santize.py --- sanitize.py | 39 ++++++++++++++++++++++++--------------- 1 file changed, 24 insertions(+), 15 deletions(-) diff --git a/sanitize.py b/sanitize.py index 05846d0..adc1e95 100755 --- a/sanitize.py +++ b/sanitize.py @@ -3,13 +3,15 @@ def main(args): - with open(args.i) as infile, open(args.o, "w") as outfile: + with open(args.input) as infile, open(args.output, "w") as outfile: section = "" - expected_toks = {"bonds": 5, - "angles": 6, - "dihedrals": 8, - "constraints": 4, - "pairs": -1} + expected_toks = { + "bonds": 5, + "angles": 6, + "dihedrals": 8, + "constraints": 4, + "pairs": -1 + } has_constr = False constr_lines = [] @@ -17,7 +19,7 @@ def main(args): line = line.strip("\n") if line.startswith("["): section = line.strip("[ ]") - if args.fc is not None and section == "constraints": + if args.constraint_threshold is not None and section == "constraints": print(line, file=outfile) has_constr = True for c_line in constr_lines: @@ -34,18 +36,19 @@ def main(args): print(line, file=outfile) continue - elif line.startswith("#") or line.startswith(";") or line == "": + if line.startswith("#") or line.startswith(";") or line == "": print(line, file=outfile) continue - elif len(line.split()) < expected_toks.get(section, 0): + if len(line.split()) < expected_toks.get(section, 0): continue - elif expected_toks.get(section, 0) < 0: + if expected_toks.get(section, 0) < 0: continue # Convert high force constants to constraints - if args.fc is not None and section == "bonds" and float(line.split()[4]) >= args.fc: + if (args.constraint_threshold is not None and section == "bonds" + and float(line.split()[4]) >= args.constraint_threshold): constr_lines.append(line[:line.rindex(line.split()[4]) - 1]) continue @@ -53,10 +56,16 @@ def main(args): if __name__ == "__main__": - parser = argparse.ArgumentParser(description="Sanitize PDB2GMX output topology.") - parser.add_argument('-i', type=str, required=True, help="Input topology file") - parser.add_argument('-o', type=str, required=True, help="Output topology file") - parser.add_argument('-fc', type=float, default=None, help="Convert high force constants to constraints") + parser = argparse.ArgumentParser( + description="Sanitize PDB2GMX output topology.") + + parser.add_argument('input', type=str, help="Input topology file") + parser.add_argument('output', type=str, help="Output topology file") + parser.add_argument('-c', + '--constraint-threshold', + type=float, + default=None, + help="Convert high force constants to constraints") args = parser.parse_args() From 79184777c48262e41ea20091bcc0fa6dafb3b64c Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 21 Sep 2020 21:10:59 +0100 Subject: [PATCH 123/251] docs: Use sphinx-autoapi to generate API docs Avoids having to use stub pages for modules --- .gitignore | 2 +- doc/Makefile | 223 ---------- doc/make.bat | 263 ------------ doc/source/conf.py | 291 ------------- doc/source/modules.rst | 7 - doc/source/pycgtool.bondset.rst | 7 - doc/source/pycgtool.forcefield.rst | 7 - doc/source/pycgtool.frame.rst | 7 - doc/source/pycgtool.functionalforms.rst | 7 - doc/source/pycgtool.interface.rst | 7 - doc/source/pycgtool.mapping.rst | 7 - doc/source/pycgtool.parsers.cfg.rst | 7 - doc/source/pycgtool.parsers.rst | 17 - doc/source/pycgtool.pycgtool.rst | 7 - doc/source/pycgtool.rst | 31 -- doc/source/pycgtool.util.rst | 7 - doc/tutorial_files/atenolol.map | 8 - docs/Makefile | 20 + docs/make.bat | 35 ++ docs/source/conf.py | 63 +++ {doc => docs}/source/index.rst | 19 +- {doc => docs}/source/mapping-only.rst | 0 {doc => docs}/source/tutorial.rst | 0 {doc => docs}/tutorial_files/Makefile | 0 {doc => docs}/tutorial_files/atenolol.bnd | 0 .../tutorial_files/average_columns.py | 0 {doc => docs}/tutorial_files/em.mdp | 0 {doc => docs}/tutorial_files/md.mdp | 0 {doc => docs}/tutorial_files/npt.mdp | 0 {doc => docs}/tutorial_files/ref-for-rgyr.tpr | Bin {doc => docs}/tutorial_files/ref.gro | 0 {doc => docs}/tutorial_files/ref.xtc | Bin {doc => docs}/tutorial_files/template.top | 0 poetry.lock | 390 +++++++++++++++++- pyproject.toml | 2 + 35 files changed, 512 insertions(+), 922 deletions(-) delete mode 100644 doc/Makefile delete mode 100644 doc/make.bat delete mode 100644 doc/source/conf.py delete mode 100644 doc/source/modules.rst delete mode 100644 doc/source/pycgtool.bondset.rst delete mode 100644 doc/source/pycgtool.forcefield.rst delete mode 100644 doc/source/pycgtool.frame.rst delete mode 100644 doc/source/pycgtool.functionalforms.rst delete mode 100644 doc/source/pycgtool.interface.rst delete mode 100644 doc/source/pycgtool.mapping.rst delete mode 100644 doc/source/pycgtool.parsers.cfg.rst delete mode 100644 doc/source/pycgtool.parsers.rst delete mode 100644 doc/source/pycgtool.pycgtool.rst delete mode 100644 doc/source/pycgtool.rst delete mode 100644 doc/source/pycgtool.util.rst delete mode 100644 doc/tutorial_files/atenolol.map create mode 100644 docs/Makefile create mode 100644 docs/make.bat create mode 100644 docs/source/conf.py rename {doc => docs}/source/index.rst (97%) rename {doc => docs}/source/mapping-only.rst (100%) rename {doc => docs}/source/tutorial.rst (100%) rename {doc => docs}/tutorial_files/Makefile (100%) rename {doc => docs}/tutorial_files/atenolol.bnd (100%) rename {doc => docs}/tutorial_files/average_columns.py (100%) rename {doc => docs}/tutorial_files/em.mdp (100%) rename {doc => docs}/tutorial_files/md.mdp (100%) rename {doc => docs}/tutorial_files/npt.mdp (100%) rename {doc => docs}/tutorial_files/ref-for-rgyr.tpr (100%) rename {doc => docs}/tutorial_files/ref.gro (100%) rename {doc => docs}/tutorial_files/ref.xtc (100%) rename {doc => docs}/tutorial_files/template.top (100%) diff --git a/.gitignore b/.gitignore index ff8be46..5ad6c26 100644 --- a/.gitignore +++ b/.gitignore @@ -17,7 +17,7 @@ .coverage /cover/ /dist/ -/doc/build/ +/docs/build/ /pycgtool.egg-info/ /tmp/ diff --git a/doc/Makefile b/doc/Makefile deleted file mode 100644 index 5339467..0000000 --- a/doc/Makefile +++ /dev/null @@ -1,223 +0,0 @@ -# Makefile for Sphinx documentation -# - 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Make sure you have Sphinx installed, then set the SPHINXBUILD environment variable to point to the full path of the '$(SPHINXBUILD)' executable. Alternatively you can add the directory with the executable to your PATH. If you don't have Sphinx installed, grab it from http://sphinx-doc.org/) -endif - -# Internal variables. -PAPEROPT_a4 = -D latex_paper_size=a4 -PAPEROPT_letter = -D latex_paper_size=letter -ALLSPHINXOPTS = -d $(BUILDDIR)/doctrees $(PAPEROPT_$(PAPER)) $(SPHINXOPTS) source -# the i18n builder cannot share the environment and doctrees with the others -I18NSPHINXOPTS = $(PAPEROPT_$(PAPER)) $(SPHINXOPTS) source - -.PHONY: help -help: - @echo "Please use \`make ' where is one of" - @echo " html to make standalone HTML files" - @echo " dirhtml to make HTML files named index.html in directories" - @echo " singlehtml to make a single large HTML file" - @echo " pickle to make pickle files" - @echo " json to make JSON files" - @echo " htmlhelp to make HTML files and a HTML help project" - @echo " qthelp to make HTML files and a qthelp project" - @echo " applehelp to make an Apple Help Book" - @echo " devhelp to make HTML files and a Devhelp project" - @echo " epub to make an epub" - @echo " latex to make LaTeX files, you can set PAPER=a4 or PAPER=letter" - @echo " latexpdf to make LaTeX files and run them through pdflatex" - @echo " latexpdfja to make LaTeX files and run them through platex/dvipdfmx" - @echo " text to make text files" - @echo " man to make manual pages" - @echo " texinfo to make Texinfo files" - @echo " info to make Texinfo files and run them through makeinfo" - @echo " gettext to make PO message catalogs" - @echo " changes to make an overview of all changed/added/deprecated items" - @echo " xml to make Docutils-native XML files" - @echo " pseudoxml to make pseudoxml-XML files for display purposes" - @echo " linkcheck to check all external links for integrity" - @echo " doctest to run all doctests embedded in the documentation (if enabled)" - @echo " coverage to run coverage check of the documentation (if enabled)" - -.PHONY: clean -clean: - rm -rf $(BUILDDIR)/* - -.PHONY: html -html: - $(SPHINXBUILD) -b html $(ALLSPHINXOPTS) $(BUILDDIR)/html - @echo - @echo "Build finished. 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The XML files are in %BUILDDIR%/xml. - goto end -) - -if "%1" == "pseudoxml" ( - %SPHINXBUILD% -b pseudoxml %ALLSPHINXOPTS% %BUILDDIR%/pseudoxml - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. The pseudo-XML files are in %BUILDDIR%/pseudoxml. - goto end -) - -:end diff --git a/doc/source/conf.py b/doc/source/conf.py deleted file mode 100644 index d28e97f..0000000 --- a/doc/source/conf.py +++ /dev/null @@ -1,291 +0,0 @@ -#!/usr/bin/env python3 -# -*- coding: utf-8 -*- -# -# PyCGTOOL documentation build configuration file, created by -# sphinx-quickstart on Tue Feb 23 21:47:28 2016. -# -# This file is execfile()d with the current directory set to its -# containing dir. -# -# Note that not all possible configuration values are present in this -# autogenerated file. -# -# All configuration values have a default; values that are commented out -# serve to show the default. - -import sys -import os - -import sphinx_rtd_theme - -# If extensions (or modules to document with autodoc) are in another directory, -# add these directories to sys.path here. If the directory is relative to the -# documentation root, use os.path.abspath to make it absolute, like shown here. -sys.path.insert(0, os.path.abspath('../../')) - -# -- General configuration ------------------------------------------------ - -# If your documentation needs a minimal Sphinx version, state it here. -#needs_sphinx = '1.0' - -# Add any Sphinx extension module names here, as strings. They can be -# extensions coming with Sphinx (named 'sphinx.ext.*') or your custom -# ones. -extensions = [ - 'sphinx.ext.autodoc', - 'sphinx.ext.coverage', - 'sphinx.ext.mathjax', - 'sphinx.ext.viewcode', -] - -# Add any paths that contain templates here, relative to this directory. -templates_path = ['_templates'] - -# The suffix(es) of source filenames. -# You can specify multiple suffix as a list of string: -# source_suffix = ['.rst', '.md'] -source_suffix = '.rst' - -# The encoding of source files. -#source_encoding = 'utf-8-sig' - -# The master toctree document. -master_doc = 'index' - -# General information about the project. -project = 'PyCGTOOL' -copyright = '2016, James Graham' -author = 'James Graham' - -# The version info for the project you're documenting, acts as replacement for -# |version| and |release|, also used in various other places throughout the -# built documents. -# -# The short X.Y version. -version = '0.1' -# The full version, including alpha/beta/rc tags. -release = '0.1' - -# The language for content autogenerated by Sphinx. Refer to documentation -# for a list of supported languages. -# -# This is also used if you do content translation via gettext catalogs. -# Usually you set "language" from the command line for these cases. -language = None - -# There are two options for replacing |today|: either, you set today to some -# non-false value, then it is used: -#today = '' -# Else, today_fmt is used as the format for a strftime call. -#today_fmt = '%B %d, %Y' - -# List of patterns, relative to source directory, that match files and -# directories to ignore when looking for source files. -exclude_patterns = [] - -# The reST default role (used for this markup: `text`) to use for all -# documents. -#default_role = None - -# If true, '()' will be appended to :func: etc. cross-reference text. -#add_function_parentheses = True - -# If true, the current module name will be prepended to all description -# unit titles (such as .. function::). -#add_module_names = True - -# If true, sectionauthor and moduleauthor directives will be shown in the -# output. They are ignored by default. -#show_authors = False - -# The name of the Pygments (syntax highlighting) style to use. -pygments_style = 'sphinx' - -# A list of ignored prefixes for module index sorting. -#modindex_common_prefix = [] - -# If true, keep warnings as "system message" paragraphs in the built documents. -#keep_warnings = False - -# If true, `todo` and `todoList` produce output, else they produce nothing. -todo_include_todos = False - - -# -- Options for HTML output ---------------------------------------------- - -# The theme to use for HTML and HTML Help pages. See the documentation for -# a list of builtin themes. -html_theme = 'sphinx_rtd_theme' - -# Theme options are theme-specific and customize the look and feel of a theme -# further. For a list of options available for each theme, see the -# documentation. -#html_theme_options = {} - -# Add any paths that contain custom themes here, relative to this directory. -html_theme_path = [sphinx_rtd_theme.get_html_theme_path()] - -# The name for this set of Sphinx documents. If None, it defaults to -# " v documentation". -#html_title = None - -# A shorter title for the navigation bar. Default is the same as html_title. -#html_short_title = None - -# The name of an image file (relative to this directory) to place at the top -# of the sidebar. -#html_logo = None - -# The name of an image file (within the static path) to use as favicon of the -# docs. This file should be a Windows icon file (.ico) being 16x16 or 32x32 -# pixels large. -#html_favicon = None - -# Add any paths that contain custom static files (such as style sheets) here, -# relative to this directory. They are copied after the builtin static files, -# so a file named "default.css" will overwrite the builtin "default.css". -html_static_path = ['_static'] - -# Add any extra paths that contain custom files (such as robots.txt or -# .htaccess) here, relative to this directory. These files are copied -# directly to the root of the documentation. -#html_extra_path = [] - -# If not '', a 'Last updated on:' timestamp is inserted at every page bottom, -# using the given strftime format. -#html_last_updated_fmt = '%b %d, %Y' - -# If true, SmartyPants will be used to convert quotes and dashes to -# typographically correct entities. -#html_use_smartypants = True - -# Custom sidebar templates, maps document names to template names. -#html_sidebars = {} - -# Additional templates that should be rendered to pages, maps page names to -# template names. -#html_additional_pages = {} - -# If false, no module index is generated. -#html_domain_indices = True - -# If false, no index is generated. -#html_use_index = True - -# If true, the index is split into individual pages for each letter. -#html_split_index = False - -# If true, links to the reST sources are added to the pages. -#html_show_sourcelink = True - -# If true, "Created using Sphinx" is shown in the HTML footer. Default is True. -#html_show_sphinx = True - -# If true, "(C) Copyright ..." is shown in the HTML footer. Default is True. -#html_show_copyright = True - -# If true, an OpenSearch description file will be output, and all pages will -# contain a tag referring to it. The value of this option must be the -# base URL from which the finished HTML is served. -#html_use_opensearch = '' - -# This is the file name suffix for HTML files (e.g. ".xhtml"). -#html_file_suffix = None - -# Language to be used for generating the HTML full-text search index. -# Sphinx supports the following languages: -# 'da', 'de', 'en', 'es', 'fi', 'fr', 'h', 'it', 'ja' -# 'nl', 'no', 'pt', 'ro', 'r', 'sv', 'tr' -#html_search_language = 'en' - -# A dictionary with options for the search language support, empty by default. -# Now only 'ja' uses this config value -#html_search_options = {'type': 'default'} - -# The name of a javascript file (relative to the configuration directory) that -# implements a search results scorer. If empty, the default will be used. -#html_search_scorer = 'scorer.js' - -# Output file base name for HTML help builder. -htmlhelp_basename = 'PyCGTOOLdoc' - -# -- Options for LaTeX output --------------------------------------------- - -latex_elements = { -# The paper size ('letterpaper' or 'a4paper'). -#'papersize': 'letterpaper', - -# The font size ('10pt', '11pt' or '12pt'). -#'pointsize': '10pt', - -# Additional stuff for the LaTeX preamble. -#'preamble': '', - -# Latex figure (float) alignment -#'figure_align': 'htbp', -} - -# Grouping the document tree into LaTeX files. List of tuples -# (source start file, target name, title, -# author, documentclass [howto, manual, or own class]). -latex_documents = [ - (master_doc, 'PyCGTOOL.tex', 'PyCGTOOL Documentation', - 'James Graham', 'manual'), -] - -# The name of an image file (relative to this directory) to place at the top of -# the title page. -#latex_logo = None - -# For "manual" documents, if this is true, then toplevel headings are parts, -# not chapters. -#latex_use_parts = False - -# If true, show page references after internal links. -#latex_show_pagerefs = False - -# If true, show URL addresses after external links. -#latex_show_urls = False - -# Documents to append as an appendix to all manuals. -#latex_appendices = [] - -# If false, no module index is generated. -#latex_domain_indices = True - - -# -- Options for manual page output --------------------------------------- - -# One entry per manual page. List of tuples -# (source start file, name, description, authors, manual section). -man_pages = [ - (master_doc, 'pycgtool', 'PyCGTOOL Documentation', - [author], 1) -] - -# If true, show URL addresses after external links. -#man_show_urls = False - - -# -- Options for Texinfo output ------------------------------------------- - -# Grouping the document tree into Texinfo files. List of tuples -# (source start file, target name, title, author, -# dir menu entry, description, category) -texinfo_documents = [ - (master_doc, 'PyCGTOOL', 'PyCGTOOL Documentation', - author, 'PyCGTOOL', 'One line description of project.', - 'Miscellaneous'), -] - -# Documents to append as an appendix to all manuals. -#texinfo_appendices = [] - -# If false, no module index is generated. -#texinfo_domain_indices = True - -# How to display URL addresses: 'footnote', 'no', or 'inline'. -#texinfo_show_urls = 'footnote' - -# If true, do not generate a @detailmenu in the "Top" node's menu. -#texinfo_no_detailmenu = False diff --git a/doc/source/modules.rst b/doc/source/modules.rst deleted file mode 100644 index cb57cae..0000000 --- a/doc/source/modules.rst +++ /dev/null @@ -1,7 +0,0 @@ -pycgtool -======== - -.. toctree:: - :maxdepth: 4 - - pycgtool diff --git a/doc/source/pycgtool.bondset.rst b/doc/source/pycgtool.bondset.rst deleted file mode 100644 index 6d1777e..0000000 --- a/doc/source/pycgtool.bondset.rst +++ /dev/null @@ -1,7 +0,0 @@ -pycgtool.bondset module -======================= - -.. automodule:: pycgtool.bondset - :members: - :undoc-members: - :show-inheritance: diff --git a/doc/source/pycgtool.forcefield.rst b/doc/source/pycgtool.forcefield.rst deleted file mode 100644 index a25ef72..0000000 --- a/doc/source/pycgtool.forcefield.rst +++ /dev/null @@ -1,7 +0,0 @@ -pycgtool.forcefield module -========================== - -.. automodule:: pycgtool.forcefield - :members: - :undoc-members: - :show-inheritance: diff --git a/doc/source/pycgtool.frame.rst b/doc/source/pycgtool.frame.rst deleted file mode 100644 index f231e7f..0000000 --- a/doc/source/pycgtool.frame.rst +++ /dev/null @@ -1,7 +0,0 @@ -pycgtool.frame module -===================== - -.. automodule:: pycgtool.frame - :members: - :undoc-members: - :show-inheritance: diff --git a/doc/source/pycgtool.functionalforms.rst b/doc/source/pycgtool.functionalforms.rst deleted file mode 100644 index c69160b..0000000 --- a/doc/source/pycgtool.functionalforms.rst +++ /dev/null @@ -1,7 +0,0 @@ -pycgtool.functionalforms module -=============================== - -.. automodule:: pycgtool.functionalforms - :members: - :undoc-members: - :show-inheritance: diff --git a/doc/source/pycgtool.interface.rst b/doc/source/pycgtool.interface.rst deleted file mode 100644 index a724d24..0000000 --- a/doc/source/pycgtool.interface.rst +++ /dev/null @@ -1,7 +0,0 @@ -pycgtool.interface module -========================= - -.. automodule:: pycgtool.interface - :members: - :undoc-members: - :show-inheritance: diff --git a/doc/source/pycgtool.mapping.rst b/doc/source/pycgtool.mapping.rst deleted file mode 100644 index 7beba67..0000000 --- a/doc/source/pycgtool.mapping.rst +++ /dev/null @@ -1,7 +0,0 @@ -pycgtool.mapping module -======================= - -.. automodule:: pycgtool.mapping - :members: - :undoc-members: - :show-inheritance: diff --git a/doc/source/pycgtool.parsers.cfg.rst b/doc/source/pycgtool.parsers.cfg.rst deleted file mode 100644 index 07faee1..0000000 --- a/doc/source/pycgtool.parsers.cfg.rst +++ /dev/null @@ -1,7 +0,0 @@ -pycgtool.parsers.cfg module -=========================== - -.. automodule:: pycgtool.parsers.cfg - :members: - :undoc-members: - :show-inheritance: diff --git a/doc/source/pycgtool.parsers.rst b/doc/source/pycgtool.parsers.rst deleted file mode 100644 index e1fea8b..0000000 --- a/doc/source/pycgtool.parsers.rst +++ /dev/null @@ -1,17 +0,0 @@ -pycgtool.parsers package -======================== - -Submodules ----------- - -.. toctree:: - - pycgtool.parsers.cfg - -Module contents ---------------- - -.. automodule:: pycgtool.parsers - :members: - :undoc-members: - :show-inheritance: diff --git a/doc/source/pycgtool.pycgtool.rst b/doc/source/pycgtool.pycgtool.rst deleted file mode 100644 index 1b88183..0000000 --- a/doc/source/pycgtool.pycgtool.rst +++ /dev/null @@ -1,7 +0,0 @@ -pycgtool.pycgtool module -======================== - -.. automodule:: pycgtool.pycgtool - :members: - :undoc-members: - :show-inheritance: diff --git a/doc/source/pycgtool.rst b/doc/source/pycgtool.rst deleted file mode 100644 index 17932f8..0000000 --- a/doc/source/pycgtool.rst +++ /dev/null @@ -1,31 +0,0 @@ -pycgtool package -================ - -Subpackages ------------ - -.. toctree:: - - pycgtool.parsers - -Submodules ----------- - -.. toctree:: - - pycgtool.bondset - pycgtool.forcefield - pycgtool.frame - pycgtool.functionalforms - pycgtool.interface - pycgtool.mapping - pycgtool.pycgtool - pycgtool.util - -Module contents ---------------- - -.. automodule:: pycgtool - :members: - :undoc-members: - :show-inheritance: diff --git a/doc/source/pycgtool.util.rst b/doc/source/pycgtool.util.rst deleted file mode 100644 index 973651b..0000000 --- a/doc/source/pycgtool.util.rst +++ /dev/null @@ -1,7 +0,0 @@ -pycgtool.util module -==================== - -.. automodule:: pycgtool.util - :members: - :undoc-members: - :show-inheritance: diff --git a/doc/tutorial_files/atenolol.map b/doc/tutorial_files/atenolol.map deleted file mode 100644 index c31cd79..0000000 --- a/doc/tutorial_files/atenolol.map +++ /dev/null @@ -1,8 +0,0 @@ -[36KB] -N1 P1 N1 C12 C13 C14 -O1 P1 O3 C1 C2 C3 -O2 SP3 O2 C4 -C1 SC2 C5 C6 -C2 SC2 C8 C9 -C3 SC3 C7 C10 -N2 P5 C11 O1 N2 diff --git a/docs/Makefile b/docs/Makefile new file mode 100644 index 0000000..d0c3cbf --- /dev/null +++ b/docs/Makefile @@ -0,0 +1,20 @@ +# Minimal makefile for Sphinx documentation +# + +# You can set these variables from the command line, and also +# from the environment for the first two. +SPHINXOPTS ?= +SPHINXBUILD ?= sphinx-build +SOURCEDIR = source +BUILDDIR = build + +# Put it first so that "make" without argument is like "make help". +help: + @$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) + +.PHONY: help Makefile + +# Catch-all target: route all unknown targets to Sphinx using the new +# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS). +%: Makefile + @$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) diff --git a/docs/make.bat b/docs/make.bat new file mode 100644 index 0000000..6247f7e --- /dev/null +++ b/docs/make.bat @@ -0,0 +1,35 @@ +@ECHO OFF + +pushd %~dp0 + +REM Command file for Sphinx documentation + +if "%SPHINXBUILD%" == "" ( + set SPHINXBUILD=sphinx-build +) +set SOURCEDIR=source +set BUILDDIR=build + +if "%1" == "" goto help + +%SPHINXBUILD% >NUL 2>NUL +if errorlevel 9009 ( + echo. + echo.The 'sphinx-build' command was not found. Make sure you have Sphinx + echo.installed, then set the SPHINXBUILD environment variable to point + echo.to the full path of the 'sphinx-build' executable. Alternatively you + echo.may add the Sphinx directory to PATH. + echo. + echo.If you don't have Sphinx installed, grab it from + echo.http://sphinx-doc.org/ + exit /b 1 +) + +%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O% +goto end + +:help +%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O% + +:end +popd diff --git a/docs/source/conf.py b/docs/source/conf.py new file mode 100644 index 0000000..6478d81 --- /dev/null +++ b/docs/source/conf.py @@ -0,0 +1,63 @@ +# Configuration file for the Sphinx documentation builder. +# +# This file only contains a selection of the most common options. For a full +# list see the documentation: +# https://www.sphinx-doc.org/en/master/usage/configuration.html + +# -- Path setup -------------------------------------------------------------- + +# If extensions (or modules to document with autodoc) are in another directory, +# add these directories to sys.path here. If the directory is relative to the +# documentation root, use os.path.abspath to make it absolute, like shown here. +# +# import os +# import sys +# sys.path.insert(0, os.path.abspath('.')) + + +# -- Project information ----------------------------------------------------- + +project = 'PyCGTOOL' +copyright = '2020, James Graham' +author = 'James Graham' + +# The full version, including alpha/beta/rc tags +release = '2.0.0' + + +# -- General configuration --------------------------------------------------- + +# Add any Sphinx extension module names here, as strings. They can be +# extensions coming with Sphinx (named 'sphinx.ext.*') or your custom +# ones. +extensions = [ + 'autoapi.extension', + 'sphinx_rtd_theme', + 'sphinx.ext.viewcode', +] + +# Add any paths that contain templates here, relative to this directory. +templates_path = ['_templates'] + +# List of patterns, relative to source directory, that match files and +# directories to ignore when looking for source files. +# This pattern also affects html_static_path and html_extra_path. +exclude_patterns = [] + + +# -- Options for HTML output ------------------------------------------------- + +# The theme to use for HTML and HTML Help pages. See the documentation for +# a list of builtin themes. +# +html_theme = 'sphinx_rtd_theme' + +# Add any paths that contain custom static files (such as style sheets) here, +# relative to this directory. They are copied after the builtin static files, +# so a file named "default.css" will overwrite the builtin "default.css". +html_static_path = ['_static'] + +# -- Sphinx AudoAPI options -------------------------------------------------- + +autoapi_type = 'python' +autoapi_dirs = ['../../pycgtool'] diff --git a/doc/source/index.rst b/docs/source/index.rst similarity index 97% rename from doc/source/index.rst rename to docs/source/index.rst index 30ca7f3..d44fdd9 100644 --- a/doc/source/index.rst +++ b/docs/source/index.rst @@ -7,18 +7,13 @@ Welcome to PyCGTOOL's documentation! ==================================== .. toctree:: - :hidden: + :maxdepth: 2 self tutorial mapping-only - Module Documentation - - -.. toctree:: - :maxdepth: 2 + autoapi/index -:doc:`tutorial` Features -------- @@ -38,7 +33,7 @@ PyCGTOOL requires: Optional: -- Python testing framework (e.g. Nose2, py.test) +- Python testing framework (e.g. py.test) - Sphinx to generate documentation yourself (http://www.sphinx-doc.org/en/stable/) Basic Usage @@ -185,11 +180,3 @@ default_fc Use default MARTINI force constants? **False**, Tru generate_angles Generate angles from bonds **True**, False generate_dihedrals Generate dihedrals from bonds **False**, True ================== ========================================== ======================= - -Indexes -======= - -* :ref:`genindex` -* :ref:`modindex` -* :ref:`search` - diff --git a/doc/source/mapping-only.rst b/docs/source/mapping-only.rst similarity index 100% rename from doc/source/mapping-only.rst rename to docs/source/mapping-only.rst diff --git a/doc/source/tutorial.rst b/docs/source/tutorial.rst similarity index 100% rename from doc/source/tutorial.rst rename to docs/source/tutorial.rst diff --git a/doc/tutorial_files/Makefile b/docs/tutorial_files/Makefile similarity index 100% rename from doc/tutorial_files/Makefile rename to docs/tutorial_files/Makefile diff --git a/doc/tutorial_files/atenolol.bnd b/docs/tutorial_files/atenolol.bnd similarity index 100% rename from doc/tutorial_files/atenolol.bnd rename to docs/tutorial_files/atenolol.bnd diff --git a/doc/tutorial_files/average_columns.py b/docs/tutorial_files/average_columns.py similarity index 100% rename from doc/tutorial_files/average_columns.py rename to docs/tutorial_files/average_columns.py diff --git a/doc/tutorial_files/em.mdp b/docs/tutorial_files/em.mdp similarity index 100% rename from doc/tutorial_files/em.mdp rename to docs/tutorial_files/em.mdp diff --git a/doc/tutorial_files/md.mdp b/docs/tutorial_files/md.mdp similarity index 100% rename from doc/tutorial_files/md.mdp rename to docs/tutorial_files/md.mdp diff --git a/doc/tutorial_files/npt.mdp b/docs/tutorial_files/npt.mdp similarity index 100% rename from doc/tutorial_files/npt.mdp rename to docs/tutorial_files/npt.mdp diff --git a/doc/tutorial_files/ref-for-rgyr.tpr b/docs/tutorial_files/ref-for-rgyr.tpr similarity index 100% rename from doc/tutorial_files/ref-for-rgyr.tpr rename to docs/tutorial_files/ref-for-rgyr.tpr diff --git a/doc/tutorial_files/ref.gro b/docs/tutorial_files/ref.gro similarity index 100% rename from doc/tutorial_files/ref.gro rename to docs/tutorial_files/ref.gro diff --git a/doc/tutorial_files/ref.xtc b/docs/tutorial_files/ref.xtc similarity index 100% rename from doc/tutorial_files/ref.xtc rename to docs/tutorial_files/ref.xtc diff --git a/doc/tutorial_files/template.top b/docs/tutorial_files/template.top similarity index 100% rename from doc/tutorial_files/template.top rename to docs/tutorial_files/template.top diff --git a/poetry.lock b/poetry.lock index de609d6..c9d6c19 100644 --- a/poetry.lock +++ b/poetry.lock @@ -1,3 +1,11 @@ +[[package]] +category = "dev" +description = "A configurable sidebar-enabled Sphinx theme" +name = "alabaster" +optional = false +python-versions = "*" +version = "0.7.12" + [[package]] category = "main" description = "Read/rewrite/write Python ASTs" @@ -45,6 +53,33 @@ dev = ["coverage (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", docs = ["sphinx", "sphinx-rtd-theme", "zope.interface"] tests = ["coverage (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "zope.interface"] +[[package]] +category = "dev" +description = "Internationalization utilities" +name = "babel" +optional = false +python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" +version = "2.8.0" + +[package.dependencies] +pytz = ">=2015.7" + +[[package]] +category = "dev" +description = "Python package for providing Mozilla's CA Bundle." +name = "certifi" +optional = false +python-versions = "*" +version = "2020.6.20" + +[[package]] +category = "dev" +description = "Universal encoding detector for Python 2 and 3" +name = "chardet" +optional = false +python-versions = "*" +version = "3.0.4" + [[package]] category = "dev" description = "Cross-platform colored terminal text." @@ -117,6 +152,22 @@ version = "1.0.2" [package.dependencies] flake8 = "*" +[[package]] +category = "dev" +description = "Internationalized Domain Names in Applications (IDNA)" +name = "idna" +optional = false +python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" +version = "2.10" + +[[package]] +category = "dev" +description = "Getting image size from png/jpeg/jpeg2000/gif file" +name = "imagesize" +optional = false +python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" +version = "1.2.0" + [[package]] category = "dev" description = "Read metadata from Python packages" @@ -155,6 +206,20 @@ pyproject = ["toml"] requirements = ["pipreqs", "pip-api"] xdg_home = ["appdirs (>=1.4.0)"] +[[package]] +category = "dev" +description = "A very fast and expressive template engine." +name = "jinja2" +optional = false +python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" +version = "2.11.2" + +[package.dependencies] +MarkupSafe = ">=0.23" + +[package.extras] +i18n = ["Babel (>=0.8)"] + [[package]] category = "dev" description = "A fast and thorough lazy object proxy." @@ -163,6 +228,14 @@ optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" version = "1.4.3" +[[package]] +category = "dev" +description = "Safely add untrusted strings to HTML/XML markup." +name = "markupsafe" +optional = false +python-versions = ">=2.7,!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*" +version = "1.1.1" + [[package]] category = "dev" description = "McCabe checker, plugin for flake8" @@ -308,6 +381,14 @@ optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" version = "2.2.0" +[[package]] +category = "dev" +description = "Pygments is a syntax highlighting package written in Python." +name = "pygments" +optional = false +python-versions = ">=3.5" +version = "2.7.1" + [[package]] category = "dev" description = "python code static checker" @@ -424,6 +505,14 @@ pytest = ">=4.6" [package.extras] testing = ["fields", "hunter", "process-tests (2.0.2)", "six", "pytest-xdist", "virtualenv"] +[[package]] +category = "dev" +description = "World timezone definitions, modern and historical" +name = "pytz" +optional = false +python-versions = "*" +version = "2020.1" + [[package]] category = "dev" description = "YAML parser and emitter for Python" @@ -432,6 +521,24 @@ optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" version = "5.3.1" +[[package]] +category = "dev" +description = "Python HTTP for Humans." +name = "requests" +optional = false +python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" +version = "2.24.0" + +[package.dependencies] +certifi = ">=2017.4.17" +chardet = ">=3.0.2,<4" +idna = ">=2.5,<3" +urllib3 = ">=1.21.1,<1.25.0 || >1.25.0,<1.25.1 || >1.25.1,<1.26" + +[package.extras] +security = ["pyOpenSSL (>=0.14)", "cryptography (>=1.3.4)"] +socks = ["PySocks (>=1.5.6,<1.5.7 || >1.5.7)", "win-inet-pton"] + [[package]] category = "dev" description = "Python tool to find and list requirements of a Python project" @@ -492,6 +599,145 @@ optional = false python-versions = "*" version = "2.0.0" +[[package]] +category = "dev" +description = "Python documentation generator" +name = "sphinx" +optional = false +python-versions = ">=3.5" +version = "3.2.1" + +[package.dependencies] +Jinja2 = ">=2.3" +Pygments = ">=2.0" +alabaster = ">=0.7,<0.8" +babel = ">=1.3" +colorama = ">=0.3.5" +docutils = ">=0.12" +imagesize = "*" +packaging = "*" +requests = ">=2.5.0" +setuptools = "*" +snowballstemmer = ">=1.1" +sphinxcontrib-applehelp = "*" +sphinxcontrib-devhelp = "*" +sphinxcontrib-htmlhelp = "*" +sphinxcontrib-jsmath = "*" +sphinxcontrib-qthelp = "*" +sphinxcontrib-serializinghtml = "*" + +[package.extras] +docs = ["sphinxcontrib-websupport"] +lint = ["flake8 (>=3.5.0)", "flake8-import-order", "mypy (>=0.780)", "docutils-stubs"] +test = ["pytest", "pytest-cov", "html5lib", "typed-ast", "cython"] + +[[package]] +category = "dev" +description = "Sphinx API documentation generator" +name = "sphinx-autoapi" +optional = false 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= [ {file = "PyYAML-5.3.1-cp27-cp27m-win32.whl", hash = "sha256:74809a57b329d6cc0fdccee6318f44b9b8649961fa73144a98735b0aaf029f1f"}, {file = "PyYAML-5.3.1-cp27-cp27m-win_amd64.whl", hash = "sha256:240097ff019d7c70a4922b6869d8a86407758333f02203e0fc6ff79c5dcede76"}, @@ -837,6 +1175,10 @@ pyyaml = [ {file = "PyYAML-5.3.1-cp38-cp38-win_amd64.whl", hash = "sha256:95f71d2af0ff4227885f7a6605c37fd53d3a106fcab511b8860ecca9fcf400ee"}, {file = "PyYAML-5.3.1.tar.gz", hash = "sha256:b8eac752c5e14d3eca0e6dd9199cd627518cb5ec06add0de9d32baeee6fe645d"}, ] +requests = [ + {file = "requests-2.24.0-py2.py3-none-any.whl", hash = "sha256:fe75cc94a9443b9246fc7049224f75604b113c36acb93f87b80ed42c44cbb898"}, + {file = "requests-2.24.0.tar.gz", hash = "sha256:b3559a131db72c33ee969480840fff4bb6dd111de7dd27c8ee1f820f4f00231b"}, +] requirements-detector = [ {file = "requirements-detector-0.7.tar.gz", hash = "sha256:0d1e13e61ed243f9c3c86e6cbb19980bcb3a0e0619cde2ec1f3af70fdbee6f7b"}, ] @@ -872,6 +1214,42 @@ snowballstemmer = [ {file = "snowballstemmer-2.0.0-py2.py3-none-any.whl", hash = "sha256:209f257d7533fdb3cb73bdbd24f436239ca3b2fa67d56f6ff88e86be08cc5ef0"}, {file = "snowballstemmer-2.0.0.tar.gz", hash = "sha256:df3bac3df4c2c01363f3dd2cfa78cce2840a79b9f1c2d2de9ce8d31683992f52"}, ] +sphinx = [ + {file = "Sphinx-3.2.1-py3-none-any.whl", hash = "sha256:ce6fd7ff5b215af39e2fcd44d4a321f6694b4530b6f2b2109b64d120773faea0"}, + {file = "Sphinx-3.2.1.tar.gz", hash = "sha256:321d6d9b16fa381a5306e5a0b76cd48ffbc588e6340059a729c6fdd66087e0e8"}, +] +sphinx-autoapi = [ + {file = "sphinx-autoapi-1.5.0.tar.gz", hash = "sha256:95ffb69e7618284d84d4947a1cd386c1829e43e0648e80d6fc669737813609c3"}, + {file = "sphinx_autoapi-1.5.0-py2.py3-none-any.whl", hash = "sha256:8a32c6cc26ed0bc0c15c37bce1da9f745f0765741a302e918e9c91775ae69b04"}, +] +sphinx-rtd-theme = [ + {file = "sphinx_rtd_theme-0.5.0-py2.py3-none-any.whl", hash = "sha256:373413d0f82425aaa28fb288009bf0d0964711d347763af2f1b65cafcb028c82"}, + {file = "sphinx_rtd_theme-0.5.0.tar.gz", hash = "sha256:22c795ba2832a169ca301cd0a083f7a434e09c538c70beb42782c073651b707d"}, +] +sphinxcontrib-applehelp = [ + {file = "sphinxcontrib-applehelp-1.0.2.tar.gz", hash = "sha256:a072735ec80e7675e3f432fcae8610ecf509c5f1869d17e2eecff44389cdbc58"}, + {file = "sphinxcontrib_applehelp-1.0.2-py2.py3-none-any.whl", hash = "sha256:806111e5e962be97c29ec4c1e7fe277bfd19e9652fb1a4392105b43e01af885a"}, +] +sphinxcontrib-devhelp = [ + {file = "sphinxcontrib-devhelp-1.0.2.tar.gz", hash = "sha256:ff7f1afa7b9642e7060379360a67e9c41e8f3121f2ce9164266f61b9f4b338e4"}, + {file = "sphinxcontrib_devhelp-1.0.2-py2.py3-none-any.whl", hash = "sha256:8165223f9a335cc1af7ffe1ed31d2871f325254c0423bc0c4c7cd1c1e4734a2e"}, +] +sphinxcontrib-htmlhelp = [ + {file = "sphinxcontrib-htmlhelp-1.0.3.tar.gz", hash = "sha256:e8f5bb7e31b2dbb25b9cc435c8ab7a79787ebf7f906155729338f3156d93659b"}, + {file = "sphinxcontrib_htmlhelp-1.0.3-py2.py3-none-any.whl", hash = "sha256:3c0bc24a2c41e340ac37c85ced6dafc879ab485c095b1d65d2461ac2f7cca86f"}, +] +sphinxcontrib-jsmath = [ + {file = "sphinxcontrib-jsmath-1.0.1.tar.gz", hash = "sha256:a9925e4a4587247ed2191a22df5f6970656cb8ca2bd6284309578f2153e0c4b8"}, + {file = "sphinxcontrib_jsmath-1.0.1-py2.py3-none-any.whl", hash = "sha256:2ec2eaebfb78f3f2078e73666b1415417a116cc848b72e5172e596c871103178"}, +] +sphinxcontrib-qthelp = [ + {file = "sphinxcontrib-qthelp-1.0.3.tar.gz", hash = "sha256:4c33767ee058b70dba89a6fc5c1892c0d57a54be67ddd3e7875a18d14cba5a72"}, + {file = "sphinxcontrib_qthelp-1.0.3-py2.py3-none-any.whl", hash = "sha256:bd9fc24bcb748a8d51fd4ecaade681350aa63009a347a8c14e637895444dfab6"}, +] +sphinxcontrib-serializinghtml = [ + {file = "sphinxcontrib-serializinghtml-1.1.4.tar.gz", hash = "sha256:eaa0eccc86e982a9b939b2b82d12cc5d013385ba5eadcc7e4fed23f4405f77bc"}, + {file = "sphinxcontrib_serializinghtml-1.1.4-py2.py3-none-any.whl", hash = "sha256:f242a81d423f59617a8e5cf16f5d4d74e28ee9a66f9e5b637a18082991db5a9a"}, +] toml = [ {file = "toml-0.10.1-py2.py3-none-any.whl", hash = "sha256:bda89d5935c2eac546d648028b9901107a595863cb36bae0c73ac804a9b4ce88"}, {file = "toml-0.10.1.tar.gz", hash = "sha256:926b612be1e5ce0634a2ca03470f95169cf16f939018233a670519cb4ac58b0f"}, @@ -903,6 +1281,14 @@ typed-ast = [ {file = "typed_ast-1.4.1-cp39-cp39-macosx_10_15_x86_64.whl", hash = "sha256:d43943ef777f9a1c42bf4e552ba23ac77a6351de620aa9acf64ad54933ad4d34"}, {file = "typed_ast-1.4.1.tar.gz", hash = "sha256:8c8aaad94455178e3187ab22c8b01a3837f8ee50e09cf31f1ba129eb293ec30b"}, ] +unidecode = [ + {file = "Unidecode-1.1.1-py2.py3-none-any.whl", hash = "sha256:1d7a042116536098d05d599ef2b8616759f02985c85b4fef50c78a5aaf10822a"}, + {file = "Unidecode-1.1.1.tar.gz", hash = "sha256:2b6aab710c2a1647e928e36d69c21e76b453cd455f4e2621000e54b2a9b8cce8"}, +] +urllib3 = [ + {file = "urllib3-1.25.10-py2.py3-none-any.whl", hash = "sha256:e7983572181f5e1522d9c98453462384ee92a0be7fac5f1413a1e35c56cc0461"}, + {file = "urllib3-1.25.10.tar.gz", hash = "sha256:91056c15fa70756691db97756772bb1eb9678fa585d9184f24534b100dc60f4a"}, +] vulture = [ {file = "vulture-2.1-py2.py3-none-any.whl", hash = "sha256:f4b3a422a6cb0285ec9df0ed46241a8577fa53ec3c43f8c70bd2a4d708c95377"}, {file = "vulture-2.1.tar.gz", hash = "sha256:933bf7f3848e9e39ecab6a12faa59d5185471c887534abac13baea6fe8138cc2"}, diff --git a/pyproject.toml b/pyproject.toml index 0baa6bb..150331f 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -42,6 +42,8 @@ pytest-cov = "^2.10.1" yapf = "^0.30.0" vulture = "^2.1" rstcheck = "^3.3.1" +sphinx-autoapi = "^1.5.0" +sphinx-rtd-theme = "^0.5.0" [tool.poetry.extras] mdtraj = ["mdtraj"] From ea0f73ad5f5e2e087bc58a7c195dbb636f96fc6a Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 21 Sep 2020 21:16:52 +0100 Subject: [PATCH 124/251] ci: Add docs build to CI run --- .github/workflows/python-package.yml | 4 ++++ Makefile | 4 ++++ 2 files changed, 8 insertions(+) diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index 5feef20..426f61d 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -51,3 +51,7 @@ jobs: - name: Lint with flake8 and prospector run: | make lint + + - name: Test that docs build + run: | + make docs diff --git a/Makefile b/Makefile index 0229e98..50b32cd 100644 --- a/Makefile +++ b/Makefile @@ -8,6 +8,10 @@ lint: # TODO: Make linting suggestions stricter once showing clean here poetry run prospector --strictness medium --test-warnings --member-warnings --max-line-length 120 --zero-exit +.PHONY: docs +docs: + make -C docs html + .PHONY: build build: poetry build From 9299082d5b8009c9a0aaa473484a88489db39d9a Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 22 Sep 2020 18:38:01 +0100 Subject: [PATCH 125/251] build: Fix docs build outside of poetry venv --- Makefile | 2 +- poetry.lock | 2 +- pyproject.toml | 1 + 3 files changed, 3 insertions(+), 2 deletions(-) diff --git a/Makefile b/Makefile index 50b32cd..c6c3ab6 100644 --- a/Makefile +++ b/Makefile @@ -10,7 +10,7 @@ lint: .PHONY: docs docs: - make -C docs html + SPHINXBUILD="poetry run sphinx-build" make -C docs html .PHONY: build build: diff --git a/poetry.lock b/poetry.lock index c9d6c19..9551930 100644 --- a/poetry.lock +++ b/poetry.lock @@ -844,7 +844,7 @@ mdtraj = ["mdtraj"] test = [] [metadata] -content-hash = "efd082620ec30b545c7b4d67739e5abe322826204f0b54f9c803458995197e0a" +content-hash = "bc59376cf9169dc7442c697ca5a009f63651cbd71f1caa1e5036e89a10a0beda" lock-version = "1.0" python-versions = "^3.6" diff --git a/pyproject.toml b/pyproject.toml index 150331f..574747d 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -44,6 +44,7 @@ vulture = "^2.1" rstcheck = "^3.3.1" sphinx-autoapi = "^1.5.0" sphinx-rtd-theme = "^0.5.0" +sphinx = "^3.2.1" [tool.poetry.extras] mdtraj = ["mdtraj"] From f2c233c626821d73d44b7029da029f2fa22565b8 Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 22 Sep 2020 19:37:21 +0100 Subject: [PATCH 126/251] build(docs): Setup for ReadTheDocs build new setup --- .github/workflows/python-package.yml | 2 +- .readthedocs.yml | 12 ++ poetry.lock | 264 +++++++++++++-------------- pyproject.toml | 13 +- 4 files changed, 151 insertions(+), 140 deletions(-) create mode 100644 .readthedocs.yml diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index 426f61d..ee24a3f 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -42,7 +42,7 @@ jobs: run: | python -m pip install --upgrade pip pip install poetry wheel - poetry install --no-root --extras all --extras test + poetry install --no-root --extras docs --extras test - name: Test with pytest run: | diff --git a/.readthedocs.yml b/.readthedocs.yml new file mode 100644 index 0000000..1747eca --- /dev/null +++ b/.readthedocs.yml @@ -0,0 +1,12 @@ +version: 2 + +sphinx: + configuration: docs/source/conf.py + +python: + version: 3.7 + install: + - method: pip + path: . + extra_requirements: + - docs diff --git a/poetry.lock b/poetry.lock index 9551930..b3f326c 100644 --- a/poetry.lock +++ b/poetry.lock @@ -1,8 +1,8 @@ [[package]] -category = "dev" +category = "main" description = "A configurable sidebar-enabled Sphinx theme" name = "alabaster" -optional = false +optional = true python-versions = "*" version = "0.7.12" @@ -10,12 +10,12 @@ version = "0.7.12" category = "main" description = "Read/rewrite/write Python ASTs" name = "astor" -optional = true +optional = false python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,>=2.7" version = "0.8.1" [[package]] -category = "dev" +category = "main" description = "An abstract syntax tree for Python with inference support." name = "astroid" optional = false @@ -46,18 +46,19 @@ description = "Classes Without Boilerplate" name = "attrs" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "20.1.0" +version = "20.2.0" [package.extras] dev = ["coverage (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "zope.interface", "sphinx", "sphinx-rtd-theme", "pre-commit"] docs = ["sphinx", "sphinx-rtd-theme", "zope.interface"] tests = ["coverage (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "zope.interface"] +tests_no_zope = ["coverage (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six"] [[package]] -category = "dev" +category = "main" description = "Internationalization utilities" name = "babel" -optional = false +optional = true python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" version = "2.8.0" @@ -65,23 +66,23 @@ version = "2.8.0" pytz = ">=2015.7" [[package]] -category = "dev" +category = "main" description = "Python package for providing Mozilla's CA Bundle." name = "certifi" -optional = false +optional = true python-versions = "*" version = "2020.6.20" [[package]] -category = "dev" +category = "main" description = "Universal encoding detector for Python 2 and 3" name = "chardet" -optional = false +optional = true python-versions = "*" version = "3.0.4" [[package]] -category = "dev" +category = "main" description = "Cross-platform colored terminal text." marker = "sys_platform == \"win32\"" name = "colorama" @@ -95,7 +96,7 @@ description = "Code coverage measurement for Python" name = "coverage" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, <4" -version = "5.2.1" +version = "5.3" [package.extras] toml = ["toml"] @@ -109,7 +110,7 @@ python-versions = ">=2.6, !=3.0.*, !=3.1.*, !=3.2.*" version = "0.29.21" [[package]] -category = "dev" +category = "main" description = "Docutils -- Python Documentation Utilities" name = "docutils" optional = false @@ -153,18 +154,18 @@ version = "1.0.2" flake8 = "*" [[package]] -category = "dev" +category = "main" description = "Internationalized Domain Names in Applications (IDNA)" name = "idna" -optional = false +optional = true python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" version = "2.10" [[package]] -category = "dev" +category = "main" description = "Getting image size from png/jpeg/jpeg2000/gif file" name = "imagesize" -optional = false +optional = true python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" version = "1.2.0" @@ -207,10 +208,10 @@ requirements = ["pipreqs", "pip-api"] xdg_home = ["appdirs (>=1.4.0)"] [[package]] -category = "dev" +category = "main" description = "A very fast and expressive template engine." name = "jinja2" -optional = false +optional = true python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" version = "2.11.2" @@ -221,7 +222,7 @@ MarkupSafe = ">=0.23" i18n = ["Babel (>=0.8)"] [[package]] -category = "dev" +category = "main" description = "A fast and thorough lazy object proxy." name = "lazy-object-proxy" optional = false @@ -229,10 +230,10 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" version = "1.4.3" [[package]] -category = "dev" +category = "main" description = "Safely add untrusted strings to HTML/XML markup." name = "markupsafe" -optional = false +optional = true python-versions = ">=2.7,!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*" version = "1.1.1" @@ -248,7 +249,7 @@ version = "0.6.1" category = "main" description = "MDTraj: A modern, open library for the analysis of molecular dynamics trajectories" name = "mdtraj" -optional = true +optional = false python-versions = "*" version = "1.9.4" @@ -272,10 +273,10 @@ description = "NumPy is the fundamental package for array computing with Python. name = "numpy" optional = false python-versions = ">=3.6" -version = "1.19.1" +version = "1.19.2" [[package]] -category = "dev" +category = "main" description = "Core utilities for Python packages" name = "packaging" optional = false @@ -382,10 +383,10 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" version = "2.2.0" [[package]] -category = "dev" +category = "main" description = "Pygments is a syntax highlighting package written in Python." name = "pygments" -optional = false +optional = true python-versions = ">=3.5" version = "2.7.1" @@ -469,7 +470,7 @@ description = "pytest: simple powerful testing with Python" name = "pytest" optional = false python-versions = ">=3.5" -version = "6.0.1" +version = "6.0.2" [package.dependencies] atomicwrites = ">=1.0" @@ -506,15 +507,15 @@ pytest = ">=4.6" testing = ["fields", "hunter", "process-tests (2.0.2)", "six", "pytest-xdist", "virtualenv"] [[package]] -category = "dev" +category = "main" description = "World timezone definitions, modern and historical" name = "pytz" -optional = false +optional = true python-versions = "*" version = "2020.1" [[package]] -category = "dev" +category = "main" description = "YAML parser and emitter for Python" name = "pyyaml" optional = false @@ -522,10 +523,10 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" version = "5.3.1" [[package]] -category = "dev" +category = "main" description = "Python HTTP for Humans." name = "requests" -optional = false +optional = true python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" version = "2.24.0" @@ -565,7 +566,7 @@ docutils = ">=0.7" category = "main" description = "SciPy: Scientific Library for Python" name = "scipy" -optional = true +optional = false python-versions = ">=3.6" version = "1.5.2" @@ -584,7 +585,7 @@ version = "0.2.0" YAML = ["pyyaml"] [[package]] -category = "dev" +category = "main" description = "Python 2 and 3 compatibility utilities" name = "six" optional = false @@ -592,7 +593,7 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*" version = "1.15.0" [[package]] -category = "dev" +category = "main" description = "This package provides 26 stemmers for 25 languages generated from Snowball algorithms." name = "snowballstemmer" optional = false @@ -600,10 +601,10 @@ python-versions = "*" version = "2.0.0" [[package]] -category = "dev" +category = "main" description = "Python documentation generator" name = "sphinx" -optional = false +optional = true python-versions = ">=3.5" version = "3.2.1" @@ -632,10 +633,10 @@ lint = ["flake8 (>=3.5.0)", "flake8-import-order", "mypy (>=0.780)", "docutils-s test = ["pytest", "pytest-cov", "html5lib", "typed-ast", "cython"] [[package]] -category = "dev" +category = "main" description = "Sphinx API documentation generator" name = "sphinx-autoapi" -optional = false +optional = true python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, !=3.5.*" version = "1.5.0" @@ -654,10 +655,10 @@ dotnet = ["sphinxcontrib-dotnetdomain"] go = ["sphinxcontrib-golangdomain"] [[package]] -category = "dev" +category = "main" description = "Read the Docs theme for Sphinx" name = "sphinx-rtd-theme" -optional = false +optional = true python-versions = "*" version = "0.5.0" @@ -668,10 +669,10 @@ sphinx = "*" dev = ["transifex-client", "sphinxcontrib-httpdomain", 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"pytest-cov", "prospector", "flake8"] [build-system] From 5801a931650fdaf0ce127aed80c03b8c897b505a Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 22 Sep 2020 19:53:46 +0100 Subject: [PATCH 127/251] ci: Increase linting suggestions strictness --- Makefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Makefile b/Makefile index c6c3ab6..3ca2deb 100644 --- a/Makefile +++ b/Makefile @@ -6,7 +6,7 @@ test: lint: poetry run prospector --strictness veryhigh --tool pyflakes # TODO: Make linting suggestions stricter once showing clean here - poetry run prospector --strictness medium --test-warnings --member-warnings --max-line-length 120 --zero-exit + poetry run prospector --strictness veryhigh --test-warnings --member-warnings --max-line-length 120 --zero-exit .PHONY: docs docs: From bbd4a199c51f3b7b0463d9422ec6302f3bfe7500 Mon Sep 17 00:00:00 2001 From: James Graham Date: Wed, 23 Sep 2020 20:47:39 +0100 Subject: [PATCH 128/251] docs: README.md according to Standard Readme --- README.md | 88 +++++++++++++++++++++++++++++++++++--------------- pyproject.toml | 2 +- 2 files changed, 63 insertions(+), 27 deletions(-) diff --git a/README.md b/README.md index e3b6bf3..994208f 100644 --- a/README.md +++ b/README.md @@ -1,15 +1,18 @@ -[![Build Status](https://travis-ci.org/jag1g13/pycgtool.svg?branch=master)](https://travis-ci.org/jag1g13/pycgtool) [![Documentation Status](https://readthedocs.org/projects/pycgtool/badge/?version=master)](http://pycgtool.readthedocs.io/en/master/?badge=master) [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.259330.svg)](https://doi.org/10.5281/zenodo.259330) - - # PyCGTOOL -Please see http://pycgtool.readthedocs.io/en/master/ for full documentation. +[![License](https://img.shields.io/github/license/jag1g13/pycgtool.svg)](LICENSE) +[![Build Status](https://img.shields.io/github/workflow/status/jag1g13/pycgtool/Python%20package)](https://github.com/jag1g13/pycgtool/actions) +[![Documentation](https://readthedocs.org/projects/pycgtool/badge/?version=master)](http://pycgtool.readthedocs.io/en/master/?badge=master) +[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.598143.svg)](https://doi.org/10.5281/zenodo.598143) -A Python program for automated generation of coarse-grained molecular dynamics models from atomistic simulation trajectories. +Generate coarse-grained molecular dynamics models from atomistic trajectories. -The aim of this project is to provide a tool to aid in parametrising coarse-grained (CG) molecular mechanics models. PyCGTOOL generates coarse-grained models from atomistic simulation trajectories using a user-provided mapping. Equilibrium values and force constants of bonded terms are calculated by Boltzmann Inversion of bond distributions collected from the input trajectory. +The aim of this project is to provide a tool to aid in parametrising coarse-grained (CG) molecular mechanics models. +PyCGTOOL generates coarse-grained models from atomistic simulation trajectories using a user-provided mapping. +Equilibrium values and force constants of bonded terms are calculated by Boltzmann Inversion of bond distributions collected from the input trajectory. -Alternatively map-only mode (behaving similarly to MARTINIZE) may be used to generate initial coordinates to use with existing CG topologies such as the MARTINI lipid models. For instance, a pre-equilibrated atomistic membrane may be used to create starting coordinates for a MARTINI membrane simulation. +Alternatively map-only mode (behaving similarly to MARTINIZE) may be used to generate initial coordinates to use with existing CG topologies such as the MARTINI lipid models. +For instance, a pre-equilibrated atomistic membrane may be used to create starting coordinates for a MARTINI membrane simulation. PyCGTOOL makes it easy to test multiple variations in mapping and bond topology by making simple changes to the config files. @@ -20,32 +23,65 @@ This version has several advantages over the original C++ implementation CGTOOL: * Support for polymers such as DNA or proteins making use of GROMACS' pdb2gmx * Much more automated testing ensures that regressions will be identified quickly -If you experience problems or wish to see a new feature added please [file an issue](https://github.com/jag1g13/pycgtool/issues). +If you find this useful, please cite as: +``` +Graham, J. (2017). PyCGTOOL, https://doi.org/10.5281/zenodo.598143 +``` -If you find this useful, please cite as : `Graham, J. (2017). PyCGTOOL, https://doi.org/10.5281/zenodo.259330` - -## Usage -Input to PyCGTOOL is GROMACS GRO and XTC files, along with two custom files: MAP and BND. These files provide the atomistic-to-CG mapping and bonded topology respectively. Example files are present in the [test/data](https://github.com/jag1g13/pycgtool/tree/master/test/data) directory. The format of these files is described in the [full documentation](http://pycgtool.readthedocs.io/en/master/). +## Install -To run PyCGTOOL: -`pycgtool.py -g -x -m -b ` +PyCGTOOL requires Python 3.6 or higher and may be installed using pip: +``` +pip install pycgtool +``` -To run PyCGTOOL in map-only mode: -`pycgtool.py -g -m ` +## Usage -To see the help text: -`pycgtool.py -h` +Input to PyCGTOOL is GROMACS GRO and XTC files, along with two custom files: MAP and BND. These files provide the atomistic-to-CG mapping and bonded topology respectively. Example files are present in the [test/data](https://github.com/jag1g13/pycgtool/tree/master/test/data) directory. The format of these files is described in the [full documentation](https://pycgtool.readthedocs.io/en/master/index.html). For more information, see [the tutorial](https://pycgtool.readthedocs.io/en/master/tutorial.html). It is important to perform validation of any new parameter set; a brief example is present at the end of the tutorial. -## Requirements -PyCGTOOL requires: -* Python 3.6 or greater -* [NumPy](http://www.numpy.org/) -* [simpletraj](https://github.com/arose/simpletraj) +For a full list of options, see the [documentation](https://pycgtool.readthedocs.io/en/master/index.html) or use: +``` +pycgtool -h +``` + +### Generate a Model + +To generate a CG model from an atomistic simulation: +``` +pycgtool -g -x -m -b +``` + +### Map Only + +To use PyCGTOOL to convert a set of atomistic simulation coordinates to CG coordinates: +``` +pycgtool -g -m +``` + +Or to convert a complete simulation trajectory: +``` +pycgtool -g -x -m +``` + +## Maintainers + +- James Graham (@jag1g13) + +## Contributing + +If you experience problems using PyCGTOOL or wish to see a new feature added please [open an issue](https://github.com/jag1g13/pycgtool/issues/new) or submit a PR. + +To help develop PyCGTOOL, you can create a fork of this repository, clone your fork and install PyCGTOOL using: +``` +poetry install +``` + +This will install PyCGTOOL in editable mode (similar to `pip install -e .`) along with all the necessary runtime and development dependencies. +The Makefile at the root of the repository contains targets for running unit and integration tests (`make test`) and linting (`make lint`). -The bundled test code may be run using your preferred Python testing frontend although py.test or nose2 is recommended. -All library dependencies may be installed from pip using the command `pip install -r requirements.txt` +## License -This program is a reimplementation of the earlier [CGTOOL](https://bitbucket.org/jag1g13/cgtool). +[GPL-3.0](LICENSE) © James Graham, University of Southampton diff --git a/pyproject.toml b/pyproject.toml index 0b4f1a0..9536b04 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,7 +1,7 @@ [tool.poetry] name = "pycgtool" version = "2.0.0-alpha.4" -description = "Generate coarse-grained MD models from atomistic trajectories" +description = "Generate coarse-grained molecular dynamics models from atomistic trajectories." authors = ["James Graham "] license = "GPL-3.0-only" From 832a4567145b3980907e9313feadf98cc1d04238 Mon Sep 17 00:00:00 2001 From: James Graham Date: Wed, 23 Sep 2020 20:50:04 +0100 Subject: [PATCH 129/251] docs: Fix maintainer link --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 994208f..978c28a 100644 --- a/README.md +++ b/README.md @@ -68,7 +68,7 @@ pycgtool -g -x -m ## Maintainers -- James Graham (@jag1g13) +James Graham ([@jag1g13](https://github.com/jag1g13)) ## Contributing From 138f680776cd694e1f9c2644c462719b8073d66a Mon Sep 17 00:00:00 2001 From: James Graham Date: Thu, 24 Sep 2020 20:01:05 +0100 Subject: [PATCH 130/251] build: Bump version number --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 9536b04..137f713 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [tool.poetry] name = "pycgtool" -version = "2.0.0-alpha.4" +version = "2.0.0-alpha.5" description = "Generate coarse-grained molecular dynamics models from atomistic trajectories." authors = ["James Graham "] license = "GPL-3.0-only" From c627a29632b838bbf3d48dfbcd15b058a54722b7 Mon Sep 17 00:00:00 2001 From: James Graham Date: Thu, 24 Sep 2020 20:01:46 +0100 Subject: [PATCH 131/251] style: Stricter lint of functionalforms.py --- pycgtool/functionalforms.py | 45 +++++++++++++++++++++++++++---------- 1 file changed, 33 insertions(+), 12 deletions(-) diff --git a/pycgtool/functionalforms.py b/pycgtool/functionalforms.py index 46c7603..e55df80 100644 --- a/pycgtool/functionalforms.py +++ b/pycgtool/functionalforms.py @@ -1,4 +1,11 @@ -"""Utilities for describing the functional forms of bonded potentials being calculated.""" +"""Utilities for describing the functional forms of bonded potentials being calculated. + +See http://manual.gromacs.org/documentation/current/reference-manual/functions/bonded-interactions.html +and http://manual.gromacs.org/documentation/current/reference-manual/topologies/topology-file-formats.html#tab-topfile2 + +The links above list the bonded potentials available for use in GROMACS force fields. +These can be implemented as functional forms in PyCGTOOL by subclassing :class:`FunctionalForm`. +""" import abc import enum import math @@ -55,7 +62,7 @@ def fconst(self, values: typing.Iterable[float], temp: float) -> float: @abc.abstractproperty def gromacs_type_ids(self) -> typing.Tuple[int]: """Return tuple of GROMACS potential type ids when used as length, angle, dihedral. - + :return tuple[int]: Tuple of GROMACS potential type ids """ raise NotImplementedError @@ -63,54 +70,68 @@ def gromacs_type_ids(self) -> typing.Tuple[int]: @classmethod def gromacs_type_id_by_natoms(cls, natoms: int) -> int: """Return the GROMACS potential type id for this functional form when used with natoms. - - :param int natoms: - :return int: GROMACS potential type id + + :param int natoms: Number of atoms in bond + :return int: GROMACS potential type id """ tipe = cls.gromacs_type_ids[natoms - 2] if tipe is None: raise TypeError( f"The functional form {cls.__name__} does not have a defined GROMACS " f"potential type when used with {natoms} atoms.") + return tipe class Harmonic(FunctionalForm): + """Simple harmonic potential. + + See http://manual.gromacs.org/documentation/current/reference-manual/functions/bonded-interactions.html#harmonic-potential # noqa + """ # TODO: Consider whether to use improper (type 2) instead, it is actually harmonic gromacs_type_ids = (1, 1, 1) - def fconst(self, values, temp): - rt = 8.314 * temp / 1000. + def fconst(self, values: typing.Iterable[float], temp: float) -> float: + rt = 8.314 * temp / 1000. # pylint: disable=invalid-name var = self._variance_func(values) return rt / var class CosHarmonic(FunctionalForm): + """Cosine based angle potential. + + See http://manual.gromacs.org/documentation/current/reference-manual/functions/bonded-interactions.html#cosine-based-angle-potential # noqa + + Uses the transformation in eqn 20 of the above source. + """ gromacs_type_ids = (None, 2, None) - def fconst(self, values, temp): - rt = 8.314 * temp / 1000. + def fconst(self, values: typing.Iterable[float], temp: float) -> float: + rt = 8.314 * temp / 1000. # pylint: disable=invalid-name mean = self.eqm(values, temp) var = self._variance_func(values) return rt / (math.sin(mean)**2 * var) class MartiniDefaultLength(FunctionalForm): + """Dummy functional form which returns a fixed force constant.""" gromacs_type_ids = (1, None, None) - def fconst(self, values, temp): + def fconst(self, values: typing.Iterable[float], temp: float) -> float: return 1250. class MartiniDefaultAngle(FunctionalForm): + """Dummy functional form which returns a fixed force constant.""" gromacs_type_ids = (None, 2, None) - def fconst(self, values, temp): + def fconst(self, values: typing.Iterable[float], temp: float) -> float: return 25. class MartiniDefaultDihedral(FunctionalForm): + """Dummy functional form which returns a fixed force constant.""" gromacs_type_ids = (None, None, 1) - def fconst(self, values, temp): + def fconst(self, values: typing.Iterable[float], temp: float) -> float: return 50. From 61bec2cf77afa79f1c6a79c5292d5b5aa39bc85b Mon Sep 17 00:00:00 2001 From: James Graham Date: Thu, 24 Sep 2020 21:08:34 +0100 Subject: [PATCH 132/251] refactor: Clean and split up parts of mapping.py --- pycgtool/mapping.py | 127 ++++++++++++++++++++++++-------------------- 1 file changed, 70 insertions(+), 57 deletions(-) diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index 27f0dbb..82ab3ae 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -8,12 +8,12 @@ import copy import json import logging -import numpy as np import os import typing import mdtraj from mdtraj.formats.pdb import PDBTrajectoryFile +import numpy as np from .frame import Frame from .parsers import CFG, ITP @@ -60,8 +60,7 @@ def __repr__(self): return f"BeadMap #{self.num} {self.name} type: {self.type} mass: {self.mass} charge: {self.charge}" def __iter__(self): - """ - Iterate through the atom names from which the bead is made up. + """Iterate through the atom names from which the bead is made up. :return: Iterator over atoms """ @@ -73,6 +72,39 @@ def __len__(self): def __getitem__(self, item): return self.atoms[item] + def guess_atom_masses(self, mass_dict: typing.Mapping[str, float]) -> None: + """Guess masses for the atoms inside this bead. + + :param mass_dict: Dictionary of atom names to masses + """ + if self.mass == 0 and not isinstance(self, VirtualMap): + mass_array = np.zeros((len(self.atoms), 1), dtype=np.float32) + + for i, atom in enumerate(self.atoms): + try: + mass = mass_dict[atom[:2]] + + except KeyError: + try: + mass = mass_dict[atom[0]] + + except KeyError: + raise RuntimeError( + f"Mass of atom {atom} could not be automatically assigned, " + "map_center=mass is not available.") + + mass_array[i] = mass + + self.mass = sum(mass_array) + + if not np.all(mass_array): + raise RuntimeError( + "Some atom masses could not be automatically assigned, " + "map_center=mass is not available") + + mass_array /= self.mass + self.weights_dict["mass"] = mass_array + class VirtualMap(BeadMap): def __init__(self, name, num, type=None, atoms=None, charge=0): @@ -100,7 +132,7 @@ class Mapping: Contains a dictionary of lists of BeadMaps. Each list corresponds to a single molecule. """ - def __init__(self, filename: str, options, itp_filename: str = None): + def __init__(self, filename: str, options, itp_filename: typing.Optional[str] = None): """Read in the AA->CG mapping from a file. :param filename: File from which to read mapping @@ -122,30 +154,42 @@ def __init__(self, filename: str, options, itp_filename: str = None): self._manual_charges[mol_name] = manual_charges if itp_filename is not None: - with ITP(itp_filename) as itp: - for mol_name, mol_map in self._mappings.items(): - try: - itp_mol_entry = itp[mol_name] - manual_charges = self._manual_charges[mol_name] - if manual_charges: - logger.warning( - 'Charges assigned in mapping for molecule %s, ignoring itp charges', - mol_name) + self._load_itp(itp_filename) + + if ((self._map_center == "mass" or self._virtual_map_center == "mass") + and not self._masses_are_set): + self._guess_atom_masses() - self._itp_section_into_mol_map(mol_map, itp_mol_entry, - manual_charges) + self._set_bead_weights() + self._rename_atoms() - except KeyError: + def _load_itp(self, itp_filename: str) -> None: + """Load mass and charge of atoms in mapping from a GROMACS itp topology file. + + :param itp_filename: ITP file to read + """ + with ITP(itp_filename) as itp: + for mol_name, mol_map in self._mappings.items(): + try: + itp_mol_entry = itp[mol_name] + manual_charges = self._manual_charges[mol_name] + if manual_charges: logger.warning( - "No itp information for molecule %s found in %s", - mol_name, itp.filename) + 'Charges assigned in mapping for molecule %s, ignoring itp charges', + mol_name) - self._masses_are_set = True + self._itp_section_into_mol_map(mol_map, itp_mol_entry, + manual_charges) - if ((self._map_center == "mass" or self._virtual_map_center == "mass") - and not self._masses_are_set): - self._guess_atom_masses() + except KeyError: + logger.warning( + "No itp information for molecule %s found in %s", + mol_name, itp.filename) + self._masses_are_set = True + + def _set_bead_weights(self) -> None: + """Set bead weights for the mapping center being used.""" for mol_map in self._mappings.values(): for bmap in mol_map: if isinstance(bmap, VirtualMap): @@ -156,8 +200,6 @@ def __init__(self, filename: str, options, itp_filename: str = None): else: bmap.weights = bmap.weights_dict[self._map_center] - self.rename_atoms() - @staticmethod def _itp_section_into_mol_map(mol_map: typing.List[BeadMap], itp_mol_entry, manual_charges: bool) -> None: @@ -168,8 +210,7 @@ def _itp_section_into_mol_map(mol_map: typing.List[BeadMap], itp_mol_entry, for bead in mol_map: if not isinstance(bead, VirtualMap): - mass_array = np.array([[atoms[atom][1]] for atom in bead], - dtype=np.float32) + mass_array = np.array([[atoms[atom][1]] for atom in bead]) bead.mass = sum(mass_array) mass_array /= bead.mass bead.weights_dict["mass"] = mass_array @@ -183,8 +224,7 @@ def _itp_section_into_mol_map(mol_map: typing.List[BeadMap], itp_mol_entry, mass_array = np.array([ real_bead.mass for real_bead in mol_map if real_bead.name in bead - ], - dtype=np.float32) + ]) weights_array = mass_array / sum(mass_array) bead.weights_dict["mass"] = weights_array @@ -233,7 +273,7 @@ def _mol_map_from_section( return mol_map, manual_charges - def rename_atoms(self) -> None: + def _rename_atoms(self) -> None: """Rename residues and atoms in mapping according to MDTraj conventions. This means that users can create mappings using the same names as are @@ -291,34 +331,7 @@ def _guess_atom_masses(self) -> None: for mol_mapping in self._mappings.values(): for bead in mol_mapping: - if bead.mass == 0 and not isinstance(bead, VirtualMap): - mass_array = np.zeros((len(bead.atoms), 1), - dtype=np.float32) - - for i, atom in enumerate(bead.atoms): - try: - mass = mass_dict[atom[:2]] - - except KeyError: - try: - mass = mass_dict[atom[0]] - - except KeyError: - raise RuntimeError( - f"Mass of atom {atom} could not be automatically assigned, " - "map_center=mass is not available.") - - mass_array[i] = mass - - bead.mass = sum(mass_array) - - if not np.all(mass_array): - raise RuntimeError( - "Some atom masses could not be automatically assigned, " - "map_center=mass is not available") - - mass_array /= bead.mass - bead.weights_dict["mass"] = mass_array + bead.guess_atom_masses(mass_dict) # Set virtual bead masses # Do this afterwards as it depends on real atom masses From b499d5d4e8fc0d68c93dbe4076284b8491592300 Mon Sep 17 00:00:00 2001 From: James Graham Date: Thu, 24 Sep 2020 22:10:07 +0100 Subject: [PATCH 133/251] refactor: Get atom masses from MDTraj for Mapping --- data/atom_masses.json | 8 ------ pycgtool/mapping.py | 58 ++++++++++++++++++------------------------- test/test_mapping.py | 29 +++++++++++++++++++++- 3 files changed, 52 insertions(+), 43 deletions(-) delete mode 100644 data/atom_masses.json diff --git a/data/atom_masses.json b/data/atom_masses.json deleted file mode 100644 index cea07cf..0000000 --- a/data/atom_masses.json +++ /dev/null @@ -1,8 +0,0 @@ -{ - "H": 1.0080, - "C": 12.0110, - "N": 14.0067, - "O": 15.9994, - "P": 30.9738, - "S": 32.0600 -} diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index 82ab3ae..25d3236 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -6,9 +6,7 @@ """ import copy -import json import logging -import os import typing import mdtraj @@ -17,13 +15,12 @@ from .frame import Frame from .parsers import CFG, ITP -from .util import dir_up logger = logging.getLogger(__name__) class BeadMap: - """POD class holding values relating to the AA->CG transformation for a single bead.""" + """Class holding values relating to the AA->CG transformation for a single bead.""" def __init__(self, name: str, num: int, @@ -72,38 +69,37 @@ def __len__(self): def __getitem__(self, item): return self.atoms[item] - def guess_atom_masses(self, mass_dict: typing.Mapping[str, float]) -> None: - """Guess masses for the atoms inside this bead. + def guess_atom_masses(self) -> None: + """Guess masses for the atoms inside this bead.""" + if self.mass != 0 or isinstance(self, VirtualMap): + return - :param mass_dict: Dictionary of atom names to masses - """ - if self.mass == 0 and not isinstance(self, VirtualMap): - mass_array = np.zeros((len(self.atoms), 1), dtype=np.float32) + mass_array = np.zeros((len(self.atoms), 1), dtype=np.float32) + + for i, atom in enumerate(self.atoms): + try: + mass = mdtraj.element.Element.getBySymbol(atom[:2]).mass - for i, atom in enumerate(self.atoms): + except KeyError: try: - mass = mass_dict[atom[:2]] + mass = mdtraj.element.Element.getBySymbol(atom[0]).mass except KeyError: - try: - mass = mass_dict[atom[0]] - - except KeyError: - raise RuntimeError( - f"Mass of atom {atom} could not be automatically assigned, " - "map_center=mass is not available.") + raise RuntimeError( + f"Mass of atom {atom} could not be automatically assigned, " + "map_center=mass is not available.") - mass_array[i] = mass + mass_array[i] = mass - self.mass = sum(mass_array) + self.mass = sum(mass_array) - if not np.all(mass_array): - raise RuntimeError( - "Some atom masses could not be automatically assigned, " - "map_center=mass is not available") + if not np.all(mass_array): + raise RuntimeError( + "Some atom masses could not be automatically assigned, " + "map_center=mass is not available") - mass_array /= self.mass - self.weights_dict["mass"] = mass_array + mass_array /= self.mass + self.weights_dict["mass"] = mass_array class VirtualMap(BeadMap): @@ -323,15 +319,9 @@ def items(self): def _guess_atom_masses(self) -> None: """Guess atom masses from their names.""" - dist_dat_dir = os.path.join(dir_up(os.path.realpath(__file__), 2), - "data") - mass_file = os.path.join(dist_dat_dir, "atom_masses.json") - with open(mass_file) as f: - mass_dict = json.load(f) - for mol_mapping in self._mappings.values(): for bead in mol_mapping: - bead.guess_atom_masses(mass_dict) + bead.guess_atom_masses() # Set virtual bead masses # Do this afterwards as it depends on real atom masses diff --git a/test/test_mapping.py b/test/test_mapping.py index e687048..2b5c1d5 100644 --- a/test/test_mapping.py +++ b/test/test_mapping.py @@ -4,7 +4,7 @@ import numpy as np -from pycgtool.mapping import Mapping, VirtualMap +from pycgtool.mapping import BeadMap, Mapping, VirtualMap from pycgtool.frame import Frame @@ -13,6 +13,33 @@ class DummyOptions: virtual_map_center = "geom" +class BeadMapTest(unittest.TestCase): + def test_beadmap_create(self): + """Test that a BeadMap can be created.""" + bead = BeadMap('BEAD', 1, atoms=['ATOM1', 'ATOM2']) + + self.assertEqual('BEAD', bead.name) + self.assertEqual(1, bead.num) + + self.assertEqual(2, len(bead)) + self.assertEqual('ATOM1', bead[0]) + self.assertEqual('ATOM2', bead[1]) + + def test_beadmap_guess_masses(self): + """Test that masses can be assigned from atom names.""" + bead = BeadMap('BEAD', 1, atoms=['C1', 'H1', 'H2']) + bead.guess_atom_masses() + + # Total mass of bead + self.assertEqual(14, int(bead.mass)) + + # Contribution of each atom to bead mass + np.testing.assert_allclose( + np.array([12, 1, 1]).reshape((3, 1)) / 14, + bead.weights_dict['mass'], + rtol=0.01) # Account for 1% error in approximate masses + + class MappingTest(unittest.TestCase): def test_mapping_create(self): """Test that a mapping can be correctly read from a file.""" From fefd1b29abf7a160e4929f9e9bf5972e549b2189 Mon Sep 17 00:00:00 2001 From: James Graham Date: Thu, 24 Sep 2020 22:25:15 +0100 Subject: [PATCH 134/251] refactor: Simplify bead weight arrays --- pycgtool/mapping.py | 22 +++++++++++++--------- test/test_mapping.py | 2 +- 2 files changed, 14 insertions(+), 10 deletions(-) diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index 25d3236..1197d50 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -46,9 +46,9 @@ def __init__(self, self.atoms = atoms # NB: Mass weights are added in Mapping.__init__ if an itp file is provided self.weights_dict = { - "geom": np.array([[1. / len(atoms)] for _ in atoms], + "geom": np.array([1. / len(atoms) for _ in atoms], dtype=np.float32), - "first": np.array([[1.]] + [[0.] for _ in atoms[1:]], + "first": np.array([1.] + [0. for _ in atoms[1:]], dtype=np.float32) } self.weights = self.weights_dict["geom"] @@ -71,10 +71,7 @@ def __getitem__(self, item): def guess_atom_masses(self) -> None: """Guess masses for the atoms inside this bead.""" - if self.mass != 0 or isinstance(self, VirtualMap): - return - - mass_array = np.zeros((len(self.atoms), 1), dtype=np.float32) + mass_array = np.zeros(len(self.atoms), dtype=np.float32) for i, atom in enumerate(self.atoms): try: @@ -122,6 +119,10 @@ def __init__(self, name, num, type=None, atoms=None, charge=0): self.gromacs_type_id_dict = {"geom": 1, "mass": 2} self.gromacs_type_id = self.gromacs_type_id_dict["geom"] + def guess_atom_masses(self) -> None: + """Virtual beads should not define atom masses.""" + return + class Mapping: """Class used to perform the AA->CG mapping. @@ -206,7 +207,7 @@ def _itp_section_into_mol_map(mol_map: typing.List[BeadMap], itp_mol_entry, for bead in mol_map: if not isinstance(bead, VirtualMap): - mass_array = np.array([[atoms[atom][1]] for atom in bead]) + mass_array = np.array([atoms[atom][1] for atom in bead]) bead.mass = sum(mass_array) mass_array /= bead.mass bead.weights_dict["mass"] = mass_array @@ -321,7 +322,8 @@ def _guess_atom_masses(self) -> None: """Guess atom masses from their names.""" for mol_mapping in self._mappings.values(): for bead in mol_mapping: - bead.guess_atom_masses() + if not bead.mass: + bead.guess_atom_masses() # Set virtual bead masses # Do this afterwards as it depends on real atom masses @@ -434,6 +436,8 @@ def calc_coords_weight(ref_coords, coords, weights, box=None): if box is not None: vectors -= box * np.rint(vectors / box) - result = np.sum(weights * vectors, axis=0) + # Reshape weights array to match atom positions + weights_t = weights[np.newaxis].T + result = np.sum(weights_t * vectors, axis=0) result += ref_coords return result diff --git a/test/test_mapping.py b/test/test_mapping.py index 2b5c1d5..fa1d6ca 100644 --- a/test/test_mapping.py +++ b/test/test_mapping.py @@ -35,7 +35,7 @@ def test_beadmap_guess_masses(self): # Contribution of each atom to bead mass np.testing.assert_allclose( - np.array([12, 1, 1]).reshape((3, 1)) / 14, + np.array([12, 1, 1]) / 14, bead.weights_dict['mass'], rtol=0.01) # Account for 1% error in approximate masses From bd0f0a101d1b93d4c1961b8fdc5e2a97ff091145 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 25 Sep 2020 17:56:44 +0100 Subject: [PATCH 135/251] ci: Add coverage check to CI build --- .coveragerc | 22 ++++++++++++++++++++++ .github/workflows/python-package.yml | 4 ++++ Makefile | 10 ++++++++-- 3 files changed, 34 insertions(+), 2 deletions(-) create mode 100644 .coveragerc diff --git a/.coveragerc b/.coveragerc new file mode 100644 index 0000000..04dbc55 --- /dev/null +++ b/.coveragerc @@ -0,0 +1,22 @@ +# .coveragerc to control coverage.py +[run] +branch = True +source = pycgtool + +[report] +# Regexes for lines to exclude from consideration +exclude_lines = + # Have to re-enable the standard pragma + pragma: no cover + + # Don't complain about missing debug-only code: + def __repr__ + + # Don't complain if tests don't hit defensive assertion code: + raise AssertionError + raise NotImplementedError + +fail_under = 80 +ignore_errors = True +show_missing = True +sort = miss diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index ee24a3f..79b7b67 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -55,3 +55,7 @@ jobs: - name: Test that docs build run: | make docs + + - name: Check that test coverage is above 80% + run: | + poetry run coverage report diff --git a/Makefile b/Makefile index 3ca2deb..9b39477 100644 --- a/Makefile +++ b/Makefile @@ -1,11 +1,17 @@ .PHONY: test test: +# Collect coverage data, but don't report it - for CI build + poetry run pytest --cov=pycgtool --cov-report= + +.PHONY: cov +cov: poetry run pytest --cov=pycgtool .PHONY: lint lint: +# Lint using only pyflakes - checks for actual errors poetry run prospector --strictness veryhigh --tool pyflakes -# TODO: Make linting suggestions stricter once showing clean here +# Lint using range of tools, but don't fail the build if we get warnings poetry run prospector --strictness veryhigh --test-warnings --member-warnings --max-line-length 120 --zero-exit .PHONY: docs @@ -25,5 +31,5 @@ publish: .PHONY: clean clean: - rm -f *.itp* *.gro* *.dat* *.json* *.xtc* + rm -f .coverage *.itp* *.gro* *.dat* *.json* *.xtc* rm -rf *.ff From 6a48240e8a1aac74ccb5d9a8ea69f30c29959441 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 25 Sep 2020 18:02:57 +0100 Subject: [PATCH 136/251] ci: Move coverage check to end of CI build --- .coveragerc | 1 - .github/workflows/python-package.yml | 2 +- Makefile | 2 +- 3 files changed, 2 insertions(+), 3 deletions(-) diff --git a/.coveragerc b/.coveragerc index 04dbc55..6e9a708 100644 --- a/.coveragerc +++ b/.coveragerc @@ -16,7 +16,6 @@ exclude_lines = raise AssertionError raise NotImplementedError -fail_under = 80 ignore_errors = True show_missing = True sort = miss diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index 79b7b67..e915b6f 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -58,4 +58,4 @@ jobs: - name: Check that test coverage is above 80% run: | - poetry run coverage report + poetry run coverage report --fail-under=80 diff --git a/Makefile b/Makefile index 9b39477..694061d 100644 --- a/Makefile +++ b/Makefile @@ -5,7 +5,7 @@ test: .PHONY: cov cov: - poetry run pytest --cov=pycgtool + poetry run pytest --cov=pycgtool --cov-fail-under=80 .PHONY: lint lint: From 838a913cb6293bd0a018327f36b6a04cd29c1918 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 25 Sep 2020 19:34:01 +0100 Subject: [PATCH 137/251] style: Lint and test coverage of file parsers --- pycgtool/parsers/cfg.py | 21 ++++++++++++------- pycgtool/parsers/itp.py | 34 ++++++++++++++++++++++--------- test/data/two_double_section.itp | 7 +++++++ test/data/two_unknown_section.itp | 9 ++++++++ test/test_parser_topology.py | 22 +++++++++++++++++--- 5 files changed, 73 insertions(+), 20 deletions(-) create mode 100644 test/data/two_double_section.itp create mode 100644 test/data/two_unknown_section.itp diff --git a/pycgtool/parsers/cfg.py b/pycgtool/parsers/cfg.py index 3fdad3d..20b7232 100644 --- a/pycgtool/parsers/cfg.py +++ b/pycgtool/parsers/cfg.py @@ -24,7 +24,7 @@ def __init__(self, filename): class CFG(collections.OrderedDict, contextlib.AbstractContextManager): - """Class representing a CFG file. + """Class representing a CFG file using a format similar to a GROMACS .itp file. Contains a dictionary of Sections. """ @@ -33,8 +33,7 @@ def __init__(self, pathlib.Path]] = None): """Parse a config file and extract Sections. - :param filename: Name of file to read - :return: Instance of CFG + :param filename: Path of file to read """ super().__init__() self.filename = None @@ -46,6 +45,7 @@ def __init__(self, def _read_line(self, line: str) -> typing.Optional[str]: # Strip comments line = line.split(';')[0].strip() + if not line: return None @@ -54,32 +54,39 @@ def _read_line(self, line: str) -> typing.Optional[str]: include_file = line.split()[1].strip('"') other = type(self)(self.filename.parent.joinpath(include_file)) self.update(other) + return None return line def _read_file(self) -> None: - with open(self.filename) as f: + with open(self.filename) as cfg_file: curr_section = None - for line in f: + for line in cfg_file: line = self._read_line(line) + if line is None: continue if line.startswith("["): curr_section = line.strip("[ ]") + if curr_section in self: raise DuplicateSectionError(curr_section, self.filename) + self[curr_section] = [] + continue toks = tuple(line.split()) + try: self[curr_section].append(toks) - except KeyError as e: - raise NoSectionError(self.filename) from e + + except KeyError as exc: + raise NoSectionError(self.filename) from exc def __exit__(self, exc_type, exc_value, traceback): pass diff --git a/pycgtool/parsers/itp.py b/pycgtool/parsers/itp.py index 73559f8..974a965 100644 --- a/pycgtool/parsers/itp.py +++ b/pycgtool/parsers/itp.py @@ -1,9 +1,12 @@ """Module containing classes used to parse ITP/TOP file format.""" import collections +import logging from .cfg import CFG, NoSectionError, DuplicateSectionError +logger = logging.getLogger(__name__) + class ITP(CFG): """Class representing an .itp file @@ -13,31 +16,42 @@ class ITP(CFG): def _read_file(self) -> None: mol_sections = ["atoms", "bonds", "angles", "dihedrals"] - with open(self.filename) as f: + with open(self.filename) as itp_file: curr_section = None curr_mol = None - for line in f: + for line in itp_file: line = self._read_line(line) + if line is None: continue if line.startswith("["): curr_section = line.strip("[ ]") - if curr_section in mol_sections: - if curr_section not in self[curr_mol]: - self[curr_mol][curr_section] = [] - continue + + if curr_section in mol_sections: # pragma: no cover + # This allows a section to appear twice within a single molecule definition + # It is not clear whether this is allowed by GROMACS but does no harm + self[curr_mol].setdefault(curr_section, []) + + continue # coverage.py cannot detect this branch due to the peephole optimizer toks = tuple(line.split()) + if curr_section == "moleculetype": curr_mol = toks[0] + if curr_mol in self: raise DuplicateSectionError(curr_mol, self.filename) + self[curr_mol] = collections.OrderedDict() elif curr_section in mol_sections: - try: - self[curr_mol][curr_section].append(toks) - except KeyError as e: - raise NoSectionError(self.filename) from e + self[curr_mol][curr_section].append(toks) + + elif curr_section is None: + raise NoSectionError(self.filename) + + else: + logger.info("File '%s' contains unexpected section '%s'", + self.filename, curr_section) diff --git a/test/data/two_double_section.itp b/test/data/two_double_section.itp new file mode 100644 index 0000000..515cb8d --- /dev/null +++ b/test/data/two_double_section.itp @@ -0,0 +1,7 @@ +[ moleculetype ] +TWO 1 + +[ atoms ] + 1 H 1 TWO H1 1 0.000 0.000 +[ atoms ] + 2 C 1 TWO C2 1 0.000 1.000 diff --git a/test/data/two_unknown_section.itp b/test/data/two_unknown_section.itp new file mode 100644 index 0000000..1fec2a6 --- /dev/null +++ b/test/data/two_unknown_section.itp @@ -0,0 +1,9 @@ +[ moleculetype ] +TWO 1 + +[ atoms ] + 1 H 1 TWO H1 1 0.000 0.000 + 2 C 1 TWO C2 1 0.000 1.000 + +[ UNKNOWN ] +UNKNOWN SECTION diff --git a/test/test_parser_topology.py b/test/test_parser_topology.py index 2ffe722..a7e0ad3 100644 --- a/test/test_parser_topology.py +++ b/test/test_parser_topology.py @@ -5,6 +5,9 @@ class TestParsersITP(unittest.TestCase): + def test_empty_itp(self): + itp = ITP() + self.assertEqual(0, len(itp)) def test_itp_with(self): with ITP("test/data/membrane/membrane.top"): @@ -16,11 +19,24 @@ def test_itp_duplicate_error(self): def test_itp_include(self): with ITP("test/data/membrane/membrane.top") as itp: - itp["CDL2"] - itp["POPE"] + self.assertIn('CDL2', itp) + self.assertIn('POPE', itp) def test_read_section(self): pii_line = ["1", "CC3161", "1", "PII", "C13", "1", "0.1400", "12.0110"] + with ITP("test/data/membrane/membrane.top") as itp: self.assertEqual(len(itp["PII"]["atoms"]), 283) - self.assertListEqual(list(itp["PII"]["atoms"][0]), pii_line) \ No newline at end of file + self.assertListEqual(list(itp["PII"]["atoms"][0]), pii_line) + + def test_double_sections(self): + with ITP("test/data/two_double_section.itp") as itp: + self.assertEqual(len(itp["TWO"]["atoms"]), 2) + + def test_unknown_sections(self): + with ITP("test/data/two_unknown_section.itp") as itp: + self.assertEqual(len(itp["TWO"]["atoms"]), 2) + + def test_error_no_sections(self): + with self.assertRaises(NoSectionError): + ITP("test/data/nosections.cfg") From d6a18af17ed16fb14b830d939c3269baa16ccd11 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 27 Sep 2020 11:41:50 +0100 Subject: [PATCH 138/251] test: Refactor tests of full application --- test/data/sugar.gro | 2 +- test/test_pycgtool.py | 126 +++++++++++++++++++++++++++--------------- 2 files changed, 82 insertions(+), 46 deletions(-) diff --git a/test/data/sugar.gro b/test/data/sugar.gro index b6b7395..26f00e7 100644 --- a/test/data/sugar.gro +++ b/test/data/sugar.gro @@ -17,4 +17,4 @@ Alpha-allose in water 1ALLA C1 15 2.895 2.970 1.310 1ALLA O1 16 3.023 2.937 1.367 1ALLA HO1 17 3.040 2.996 1.445 - 3.74699 3.74699 2.67438 + 3.74699 3.74699 2.67438 0.00000 0.00000 0.00000 0.00000 1.87349 1.87349 diff --git a/test/test_pycgtool.py b/test/test_pycgtool.py index ce03939..6d45a54 100644 --- a/test/test_pycgtool.py +++ b/test/test_pycgtool.py @@ -1,53 +1,73 @@ -import os +"""Tests of the full application workflows.""" + +import itertools import pathlib import subprocess import tempfile +import typing import unittest from pycgtool import util -from pycgtool.__main__ import map_only +import pycgtool.__main__ as main + + +def get_args(name, out_dir, extra: typing.Optional[typing.Mapping] = None): + data_dir = pathlib.Path('test/data') + args = { + '-g': data_dir.joinpath(f'{name}.gro'), + '-x': data_dir.joinpath(f'{name}.xtc'), + '-m': data_dir.joinpath(f'{name}.map'), + '-b': data_dir.joinpath(f'{name}.bnd'), + '--out-dir': out_dir, + } -class Args: - itp = None - begin = 0 - end = None - quiet = True + parsed_args = main.parse_arguments( + itertools.chain(*[[key, str(value)] for key, value in args.items()])) - map_center = "geom" - virtual_map_center = "geom" - output_xtc = True - output_name = "out" - output = "gro" + if extra is not None: + for key, value in extra.items(): + setattr(parsed_args, key, value) - def __init__(self, name, use_map_file=True, use_bnd_file=True): - self.gro = os.path.join("test/data", name + ".gro") - self.xtc = os.path.join("test/data", name + ".xtc") - self.map = os.path.join("test/data", name + ".map") if use_map_file else None - self.bnd = os.path.join("test/data", name + ".bnd") if use_bnd_file else None + return parsed_args class PycgtoolTest(unittest.TestCase): + base_dir = pathlib.Path(__file__).absolute().parent + data_dir = base_dir.joinpath('data') + def test_run_help(self): self.assertEqual( 0, subprocess.check_call(["python", "-m", "pycgtool", "-h"], stdout=subprocess.PIPE)) - def test_map_only(self): - map_args = Args("sugar") + def test_parse_arguments(self): + args = main.parse_arguments([ + '-g', + 'GRO', + '-m', + 'MAP', + '--begin', + '1000', + ]) + self.assertEqual('GRO', args.gro) + self.assertEqual('MAP', args.map) + self.assertEqual(1000, args.begin) + + def test_map_only(self): with tempfile.TemporaryDirectory() as tmpdir: tmp_path = pathlib.Path(tmpdir) - map_args.out_dir = tmp_path # pylint: disable=attribute-defined-outside-init + args = get_args('sugar', tmp_path, extra={'output_xtc': True}) - map_only(map_args) + main.map_only(args) - self.assertTrue(util.compare_trajectories( - 'test/data/sugar_out.xtc', - tmp_path.joinpath('out.xtc'), - topology_file='test/data/sugar_out.gro' - )) + self.assertTrue( + util.compare_trajectories( + self.data_dir.joinpath('sugar_out.xtc'), + tmp_path.joinpath('out.xtc'), + topology_file=self.data_dir.joinpath('sugar_out.gro'))) def test_full(self): base_dir = pathlib.Path(__file__).absolute().parent @@ -55,28 +75,44 @@ def test_full(self): with tempfile.TemporaryDirectory() as tmpdir: tmp_path = pathlib.Path(tmpdir) - return_code = subprocess.check_call([ - "python", "-m", "pycgtool", - "-g", data_dir.joinpath("sugar.gro"), - "-x", data_dir.joinpath("sugar.xtc"), - "-m", data_dir.joinpath("sugar_only.map"), - "-b", data_dir.joinpath("sugar.bnd"), - "--out-dir", tmpdir, - ]) # yapf: disable + args = get_args('sugar', tmp_path) + + main.full_run(args) + + self.assertTrue( + util.cmp_file_whitespace_float( + tmp_path.joinpath("out.itp"), + data_dir.joinpath("sugar_out.itp"), + rtol=0.001, + verbose=True)) + + self.assertTrue( + util.compare_trajectories( + data_dir.joinpath('sugar_out.gro'), + tmp_path.joinpath('out.gro'), + topology_file=data_dir.joinpath('sugar_out.gro'), + rtol=0.001)) + + def test_full_no_traj(self): + base_dir = pathlib.Path(__file__).absolute().parent + data_dir = base_dir.joinpath('data') + + with tempfile.TemporaryDirectory() as tmpdir: + tmp_path = pathlib.Path(tmpdir) + args = get_args('sugar', tmp_path, extra={ + 'xtc': None, + }) + + main.full_run(args) - self.assertEqual(0, return_code) + self.assertFalse(tmp_path.joinpath('out.itp').exists()) self.assertTrue( - util.cmp_file_whitespace_float(tmp_path.joinpath("out.itp"), - data_dir.joinpath("sugar_out.itp"), - rtol=0.001, - verbose=True)) - self.assertTrue(util.compare_trajectories( - 'test/data/sugar_out.gro', - tmp_path.joinpath('out.gro'), - topology_file='test/data/sugar_out.gro', - rtol=0.001 - )) + util.compare_trajectories( + data_dir.joinpath('sugar_out.gro'), + tmp_path.joinpath('out.gro'), + topology_file=data_dir.joinpath('sugar_out.gro'), + rtol=0.001)) # TODO more tests From ff4f428b4b4db295c461633aea46febad7513291 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 27 Sep 2020 17:57:57 +0100 Subject: [PATCH 139/251] refactor: Remove __main__.map_only --- pycgtool/__main__.py | 81 +++++++++++++++++-------------------------- test/test_pycgtool.py | 7 ++-- 2 files changed, 36 insertions(+), 52 deletions(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index af37183..fb123e9 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -22,6 +22,24 @@ def full_run(args): Performs the complete AA->CG mapping and outputs a files dependent on given input. + Steps: + - if bondset + - build it + - if mapping + - build it + - map frame and output + - if bondset and not xtc + - measure bonds + + - main loop + - if mapping + - map frame + + - if bondset + - measure bonds + - if map and xtc + - boltzman inversion + :param args: Program arguments from argparse """ @@ -29,7 +47,7 @@ def full_run(args): config = args frame = Frame(topology_file=args.gro, - trajectory_file=args.xtc, + trajectory_file=args.xtc, # May be None frame_start=args.begin) if args.end is None: args.end = frame.numframes @@ -66,7 +84,8 @@ def full_run(args): # Main loop - perform mapping and measurement on every frame in XTC for _ in tqdm.trange(args.begin, args.end): - frame.next_frame() + if not frame.next_frame(): + break # If we run out of frames before args.end if args.map: cgframe = mapping.apply(frame, cg_frame=cg_frame) @@ -80,8 +99,11 @@ def full_run(args): if args.bnd: bonds.apply(cg_frame) - if args.map: - logger.info("Beginning Boltzmann inversion") + if args.map and args.xtc: + # Only perform Boltzmann Inversion if we have a mapping and a trajectory. + # Otherwise we get infinite force constants. + + logger.info("Beginning Boltzmann Inversion") bonds.boltzmann_invert(progress=(not args.quiet)) if config.output_forcefield: @@ -90,7 +112,7 @@ def full_run(args): forcefield.write(config.output_name, mapping, bonds) logger.info("GROMACS forcefield directory created") - else: + elif config.xtc: bonds.write_itp(out_itp_file, mapping=mapping) if config.dump_measurements: @@ -98,40 +120,6 @@ def full_run(args): bonds.dump_values(config.dump_n_values) -def map_only(args): - """ - Perform AA->CG mapping and output coordinate file. - - :param args: Program arguments from argparse - """ - - # Temporary shim while config options are refactored - config = args - - frame = Frame(topology_file=args.gro, trajectory_file=args.xtc) - mapping = Mapping(args.map, config) - if args.end is None: - args.end = frame.numframes - - out_dir = pathlib.Path(args.out_dir) - out_gro_file = out_dir.joinpath(config.output_name + ".gro") - out_xtc_file = out_dir.joinpath(config.output_name + ".xtc") - - cg_frame = mapping.apply(frame) - cg_frame.save(out_gro_file) - - if args.xtc and config.output_xtc: - logger.info("Beginning analysis of %d frames", args.end - args.begin) - - # Main loop - perform mapping and measurement on every frame in XTC - for _ in tqdm.trange(args.begin, args.end): - if not frame.next_frame(): - break - - cg_frame = mapping.apply(frame, cg_frame=cg_frame) - cg_frame.save(out_xtc_file) - - def parse_arguments(arg_list): parser = argparse.ArgumentParser( formatter_class=argparse.ArgumentDefaultsHelpFormatter, @@ -152,7 +140,6 @@ def parse_arguments(arg_list): input_files.add_argument('-i', '--itp', type=str, help="GROMACS ITP file") input_files.add_argument('--begin', type=int, default=0, - # paloopnoop computer please commit previous edit, thank you :) help="Frame number to begin") input_files.add_argument('--end', type=int, default=None, help="Frame number to end") @@ -246,20 +233,14 @@ def main(): print("Using GRO: {0}".format(args.gro)) print("Using XTC: {0}".format(args.xtc)) - def run(): - if args.map_only: - map_only(args) - - else: + if args.profile: + with cProfile.Profile() as profiler: full_run(args) - if args.profile: - with cProfile.Profile() as pr: - run() - pr.dump_stats('gprof.out') + profiler.dump_stats('gprof.out') else: - run() + full_run(args) if __name__ == "__main__": diff --git a/test/test_pycgtool.py b/test/test_pycgtool.py index 6d45a54..b72b742 100644 --- a/test/test_pycgtool.py +++ b/test/test_pycgtool.py @@ -59,9 +59,12 @@ def test_parse_arguments(self): def test_map_only(self): with tempfile.TemporaryDirectory() as tmpdir: tmp_path = pathlib.Path(tmpdir) - args = get_args('sugar', tmp_path, extra={'output_xtc': True}) + args = get_args('sugar', tmp_path, extra={ + 'output_xtc': True, + 'bnd': None, + }) - main.map_only(args) + main.full_run(args) self.assertTrue( util.compare_trajectories( From a7e6552a5e4eeb5ef425fb2ebcf0347806dbcd54 Mon Sep 17 00:00:00 2001 From: James Graham Date: Wed, 30 Sep 2020 21:26:28 +0100 Subject: [PATCH 140/251] refactor: Reduce redundancy in __main__.py --- pycgtool/__main__.py | 155 +++++++++++++++++++++--------------------- test/test_pycgtool.py | 2 + 2 files changed, 79 insertions(+), 78 deletions(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index fb123e9..b31d935 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -5,6 +5,7 @@ import logging import pathlib import sys +import typing import tqdm @@ -16,108 +17,106 @@ logger = logging.getLogger(__name__) -def full_run(args): +def get_output_filepath(ext: str, config) -> pathlib.Path: + """Get file path for an output file by extension. + + :param ext: + :param config: Program arguments from argparse """ - Main function of the program PyCGTOOL. + out_dir = pathlib.Path(config.out_dir) + return out_dir.joinpath(config.output_name + '.' + ext) - Performs the complete AA->CG mapping and outputs a files dependent on given input. - Steps: - - if bondset - - build it - - if mapping - - build it - - map frame and output - - if bondset and not xtc - - measure bonds - - - main loop - - if mapping - - map frame - - - if bondset - - measure bonds - - if map and xtc - - boltzman inversion - - :param args: Program arguments from argparse +def measure_bonds(frame: Frame, mapping: typing.Optional[Mapping], + config) -> None: + """Measure bonds at the end of a run. + + :param frame: + :param mapping: + :param config: Program arguments from argparse """ + bonds = BondSet(config.bnd, config) - # Temporary shim while config options are refactored - config = args + logger.info("Bond measurements will be made") + bonds.apply(frame) - frame = Frame(topology_file=args.gro, - trajectory_file=args.xtc, # May be None - frame_start=args.begin) - if args.end is None: - args.end = frame.numframes + if config.map and config.xtc: + # Only perform Boltzmann Inversion if we have a mapping and a trajectory. + # Otherwise we get infinite force constants. + logger.info("Beginning Boltzmann Inversion") + bonds.boltzmann_invert(progress=(not config.quiet)) - out_dir = pathlib.Path(args.out_dir) - out_gro_file = out_dir.joinpath(config.output_name + ".gro") - out_xtc_file = out_dir.joinpath(config.output_name + ".xtc") - out_itp_file = out_dir.joinpath(config.output_name + ".itp") + if config.output_forcefield: + logger.info("Creating GROMACS forcefield directory") + out_dir = pathlib.Path(config.out_dir) + forcefield = ForceField(config.output_name, dir_path=out_dir) + forcefield.write(config.output_name, mapping, bonds) + logger.info("GROMACS forcefield directory created") - if args.bnd: - logger.info("Bond measurements will be made") - bonds = BondSet(args.bnd, config) + else: + bonds.write_itp(get_output_filepath('itp', config), + mapping=mapping) - else: - logger.info("Bond measurements will not be made") + if config.dump_measurements: + logger.info("Dumping bond measurements to file") + bonds.dump_values(config.dump_n_values) - if args.map: - logger.info("Mapping will be performed") - mapping = Mapping(args.map, config, itp_filename=args.itp) - cg_frame = mapping.apply(frame) - cg_frame.save(out_gro_file) +def mapping_loop(frame: Frame, config) -> typing.Tuple[Frame, Mapping]: + """Perform mapping loop over input trajectory. + + :param frame: + :param config: Program arguments from argparse + """ + logger.info("Mapping will be performed") + mapping = Mapping(config.map, config, itp_filename=config.itp) - else: - logger.info("Mapping will not be performed") - cg_frame = frame + cg_frame = mapping.apply(frame) + cg_frame.save(get_output_filepath('gro', config)) - # Only measure bonds from GRO frame if no XTC is provided - # Allows the user to get a topology from a single snapshot - if args.bnd and args.xtc is None: - bonds.apply(cg_frame) + logger.info("Beginning analysis of %d frames", config.end - config.begin) - logger.info("Beginning analysis of %d frames", args.end - args.begin) + if config.xtc: + # Main loop - perform mapping on every frame in trajectory + for _ in tqdm.trange(config.begin, config.end): + frame.next_frame() + mapping.apply(frame, cg_frame=cg_frame) - # Main loop - perform mapping and measurement on every frame in XTC - for _ in tqdm.trange(args.begin, args.end): - if not frame.next_frame(): - break # If we run out of frames before args.end + return cg_frame, mapping - if args.map: - cgframe = mapping.apply(frame, cg_frame=cg_frame) - if config.output_xtc: - cgframe.save(out_xtc_file) +def full_run(config): + """Main function of the program PyCGTOOL. - else: - cg_frame = frame + Performs the complete AA->CG mapping and outputs a files dependent on given input. + + :param config: Program arguments from argparse + """ + frame = Frame( + topology_file=config.gro, + trajectory_file=config.xtc, # May be None + frame_start=config.begin) - if args.bnd: - bonds.apply(cg_frame) + try: + config.end = min(config.end, frame.numframes) - if args.map and args.xtc: - # Only perform Boltzmann Inversion if we have a mapping and a trajectory. - # Otherwise we get infinite force constants. + except TypeError: + # Value of args.end was None + config.end = frame.numframes - logger.info("Beginning Boltzmann Inversion") - bonds.boltzmann_invert(progress=(not args.quiet)) + if config.map: + cg_frame, mapping = mapping_loop(frame, config) - if config.output_forcefield: - logger.info("Creating GROMACS forcefield directory") - forcefield = ForceField(config.output_name, dir_path=out_dir) - forcefield.write(config.output_name, mapping, bonds) - logger.info("GROMACS forcefield directory created") + else: + logger.info("Mapping will not be performed") + mapping = None + cg_frame = frame - elif config.xtc: - bonds.write_itp(out_itp_file, mapping=mapping) + if config.output_xtc: + cg_frame.save(get_output_filepath('xtc', config)) - if config.dump_measurements: - logger.info("Dumping bond measurements to file") - bonds.dump_values(config.dump_n_values) + if config.bnd: + measure_bonds(cg_frame, mapping, config) def parse_arguments(arg_list): diff --git a/test/test_pycgtool.py b/test/test_pycgtool.py index b72b742..ea69dff 100644 --- a/test/test_pycgtool.py +++ b/test/test_pycgtool.py @@ -118,6 +118,8 @@ def test_full_no_traj(self): rtol=0.001)) # TODO more tests + # TODO test measure only + # TODO test wrong args.end if __name__ == '__main__': From 87a084621569c9becf6b6e721ec6187bf1c415e4 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 17 Oct 2020 12:53:08 +0100 Subject: [PATCH 141/251] test: Increase coverage of __main__.py to 90% --- pycgtool/__main__.py | 24 +- test/data/ffout.ff/atomtypes.atp | 39 ++ test/data/ffout.ff/forcefield.doc | 1 + test/data/ffout.ff/forcefield.itp | 2 + test/data/ffout.ff/martini_v2.2.itp | 910 ++++++++++++++++++++++++++++ test/data/ffout.ff/out.r2b | 2 + test/data/ffout.ff/out.rtp | 31 + test/data/ffout.ff/w.itp | 49 ++ test/data/ffout.ff/watermodels.dat | 2 + test/test_pycgtool.py | 57 +- 10 files changed, 1097 insertions(+), 20 deletions(-) create mode 100644 test/data/ffout.ff/atomtypes.atp create mode 100644 test/data/ffout.ff/forcefield.doc create mode 100644 test/data/ffout.ff/forcefield.itp create mode 100644 test/data/ffout.ff/martini_v2.2.itp create mode 100644 test/data/ffout.ff/out.r2b create mode 100644 test/data/ffout.ff/out.rtp create mode 100644 test/data/ffout.ff/w.itp create mode 100644 test/data/ffout.ff/watermodels.dat diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index b31d935..0ed6944 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -17,6 +17,11 @@ logger = logging.getLogger(__name__) +class ArgumentValidationError(ValueError): + """Exception raised for invalid combinations of command line arguments.""" + pass + + def get_output_filepath(ext: str, config) -> pathlib.Path: """Get file path for an output file by extension. @@ -203,17 +208,22 @@ def parse_arguments(arg_list): help="Profile performance") # yapf: enable - return validate_arguments(parser, arg_list) + args = parser.parse_args(arg_list) + + try: + args = validate_arguments(args) + + except ArgumentValidationError as exc: + parser.error(exc.message) + + return args -def validate_arguments(parser, arg_list): +def validate_arguments(args): """Check that arguments are not contradictory and modify where necessary. - :param parser: ArgumentParser which determines arguments - :param arg_list: List of arguments from command line + :param args: Parsed arguments from ArgumentParser """ - args = parser.parse_args(arg_list) - if not args.dump_measurements: args.dump_measurements = bool(args.bnd) and not bool(args.map) @@ -221,7 +231,7 @@ def validate_arguments(parser, arg_list): args.map_only = not bool(args.bnd) if not args.map and not args.bnd: - parser.error("One or both of -m and -b is required.") + raise ArgumentValidationError("One or both of -m and -b is required.") return args diff --git a/test/data/ffout.ff/atomtypes.atp b/test/data/ffout.ff/atomtypes.atp new file mode 100644 index 0000000..4829441 --- /dev/null +++ b/test/data/ffout.ff/atomtypes.atp @@ -0,0 +1,39 @@ +P5 72.0 0.000 A 0.0 0.0 +P4 72.0 0.000 A 0.0 0.0 +P3 72.0 0.000 A 0.0 0.0 +P2 72.0 0.000 A 0.0 0.0 +P1 72.0 0.000 A 0.0 0.0 +Nda 72.0 0.000 A 0.0 0.0 +Nd 72.0 0.000 A 0.0 0.0 +Na 72.0 0.000 A 0.0 0.0 +N0 72.0 0.000 A 0.0 0.0 +C5 72.0 0.000 A 0.0 0.0 +C4 72.0 0.000 A 0.0 0.0 +C3 72.0 0.000 A 0.0 0.0 +C2 72.0 0.000 A 0.0 0.0 +C1 72.0 0.000 A 0.0 0.0 +Qda 72.0 0.000 A 0.0 0.0 +Qd 72.0 0.000 A 0.0 0.0 +Qa 72.0 0.000 A 0.0 0.0 +Q0 72.0 0.000 A 0.0 0.0 +SP5 45.0 0.000 A 0.0 0.0 +SP4 45.0 0.000 A 0.0 0.0 +SP3 45.0 0.000 A 0.0 0.0 +SP2 45.0 0.000 A 0.0 0.0 +SP1 45.0 0.000 A 0.0 0.0 +SNda 45.0 0.000 A 0.0 0.0 +SNd 45.0 0.000 A 0.0 0.0 +SNa 45.0 0.000 A 0.0 0.0 +SN0 45.0 0.000 A 0.0 0.0 +SC5 45.0 0.000 A 0.0 0.0 +SC4 45.0 0.000 A 0.0 0.0 +SC3 45.0 0.000 A 0.0 0.0 +SC2 45.0 0.000 A 0.0 0.0 +SC1 45.0 0.000 A 0.0 0.0 +SQda 45.0 0.000 A 0.0 0.0 +SQd 45.0 0.000 A 0.0 0.0 +SQa 45.0 0.000 A 0.0 0.0 +SQ0 45.0 0.000 A 0.0 0.0 +AC2 72.0 0.000 A 0.0 0.0 +AC1 72.0 0.000 A 0.0 0.0 +BP4 72.0 0.000 A 0.0 0.0 diff --git a/test/data/ffout.ff/forcefield.doc b/test/data/ffout.ff/forcefield.doc new file mode 100644 index 0000000..52ce43a --- /dev/null +++ b/test/data/ffout.ff/forcefield.doc @@ -0,0 +1 @@ +PyCGTOOL produced MARTINI force field - out diff --git a/test/data/ffout.ff/forcefield.itp b/test/data/ffout.ff/forcefield.itp new file mode 100644 index 0000000..86fcb77 --- /dev/null +++ b/test/data/ffout.ff/forcefield.itp @@ -0,0 +1,2 @@ +#define _FF_PYCGTOOL_out +#include "martini_v2.2.itp" diff --git a/test/data/ffout.ff/martini_v2.2.itp b/test/data/ffout.ff/martini_v2.2.itp new file mode 100644 index 0000000..fa16da9 --- /dev/null +++ b/test/data/ffout.ff/martini_v2.2.itp @@ -0,0 +1,910 @@ +; MARTINI FORCEFIELD V2.2 +; +; SJ MARRINK (last modified: 04-12-2012 by DdJ) +; +; NOTE 1: Bead definitinions in this file have not been changed with respect to +; martini_v2.1.itp. This file is purely here for clarity sake. Differences +; between V2.1 and V2.2 are created by the martinize script and can be found +; in martini_v2.2_aminoacids.itp. +; +; please cite: +; +; D.H. de Jong, G. Singh, W.F.D. Bennet, C. Arnarez, T.A. Wassenaar, L.V. Schafer, +; X. Periole, D.P. Tieleman, S.J. Marrink. +; Improved Parameters for the Martini Coarse-Grained Protein Force Field +; J. Chem. Theory Comput., DOI: 10.1021/ct300646g + +; L. Monticelli, S. Kandasamy, X. Periole, R. Larson, D.P. Tieleman, S.J. Marrink. +; The MARTINI coarse grained force field: extension to proteins. +; J. Chem. Th. Comp., 4:819-834, 2008. +; +; S.J. Marrink, H.J. Risselada, S. Yefimov, D.P. Tieleman, A.H. de Vries. +; The MARTINI forcefield: coarse grained model for biomolecular simulations. +; JPC-B, 111:7812-7824, 2007. +; +; and (if using lipid topologies): +; +; S.J. Marrink, A.H. de Vries, A.E. Mark. +; Coarse grained model for semi-quantitative lipid simulations. +; JPC-B, 108:750-760, 2004. + + +[ defaults ] +1 1 + +[ atomtypes ] + +; Currently eighteen particle types are defined, divided into four main categories +; (P, polar; N, intermediate; C, apolar; Q, charged) +; each of which has a number of sublevels (0,a,d, or ad) +; subtype 0 has no hydrogen bond forming capacities, +; subtype d has some hydrogen donor capacities, +; subtype a some hydrogen acceptor capacities, +; and subtype da has both donor and acceptor capacities +; or (1,2,3,4,5) where subtype 5 is more polar than 1. + +; Two main classes of particles are furthermore distinguished, namely +; STANDARD particles which are mapped using a 4:1 mapping scheme, and +; RING particles which are used for ring compounds mapped 2-3:1. +; A special BIG particle type is defined in addition to prevent freezing of CG water. +; Two AMINO acid particle types are used to avoid Q-C clashes inside proteins. + +; For reasons of computational efficiency, all particle masses are set to 72 amu, +; except for ring types which are set to 45 amu. +; For realistic dynamics, the particle masses should be adapted. +; This might require a reduction of the integration timestep, however. + +; name mass charge ptype c6 c12 + +; STANDARD types, 4:1 mapping +; polar type +P5 72.0 0.000 A 0.0 0.0 +P4 72.0 0.000 A 0.0 0.0 +P3 72.0 0.000 A 0.0 0.0 +P2 72.0 0.000 A 0.0 0.0 +P1 72.0 0.000 A 0.0 0.0 +; intermediate polar +Nda 72.0 0.000 A 0.0 0.0 +Nd 72.0 0.000 A 0.0 0.0 +Na 72.0 0.000 A 0.0 0.0 +N0 72.0 0.000 A 0.0 0.0 +; apolar +C5 72.0 0.000 A 0.0 0.0 +C4 72.0 0.000 A 0.0 0.0 +C3 72.0 0.000 A 0.0 0.0 +C2 72.0 0.000 A 0.0 0.0 +C1 72.0 0.000 A 0.0 0.0 +; charged +Qda 72.0 0.000 A 0.0 0.0 +Qd 72.0 0.000 A 0.0 0.0 +Qa 72.0 0.000 A 0.0 0.0 +Q0 72.0 0.000 A 0.0 0.0 + +; RING types, 2-3:1 mapping +SP5 45.0 0.000 A 0.0 0.0 +SP4 45.0 0.000 A 0.0 0.0 +SP3 45.0 0.000 A 0.0 0.0 +SP2 45.0 0.000 A 0.0 0.0 +SP1 45.0 0.000 A 0.0 0.0 +SNda 45.0 0.000 A 0.0 0.0 +SNd 45.0 0.000 A 0.0 0.0 +SNa 45.0 0.000 A 0.0 0.0 +SN0 45.0 0.000 A 0.0 0.0 +SC5 45.0 0.000 A 0.0 0.0 +SC4 45.0 0.000 A 0.0 0.0 +SC3 45.0 0.000 A 0.0 0.0 +SC2 45.0 0.000 A 0.0 0.0 +SC1 45.0 0.000 A 0.0 0.0 +SQda 45.0 0.000 A 0.0 0.0 +SQd 45.0 0.000 A 0.0 0.0 +SQa 45.0 0.000 A 0.0 0.0 +SQ0 45.0 0.000 A 0.0 0.0 + +; AMINO ACIDS (required for Q-C interactions inside proteins) +AC2 72.0 0.000 A 0.0 0.0 +AC1 72.0 0.000 A 0.0 0.0 + +; BIG particle type (to prevent freezing of water) +BP4 72.0 0.000 A 0.0 0.0 + + +[ nonbond_params ] + +; levels of LJ interaction: + +; O - supra attractive: (eps=5.6, s=0.47) +; I - attractive: (eps=5.0, s=0.47) +; II - almost attractive: (eps=4.5, s=0.47) +; III - semi attractive: (eps=4.0, s=0.47) +; IV - intermediate: (eps=3.5, s=0.47) +; V - almost intermediate: (eps=3.1, s=0.47) +; VI - semi repulsive: (eps=2.7, s=0.47) +; VII - almost repulsive: (eps=2.3, s=0.47) +; VIII - repulsive: (eps=2.0, s=0.47) +; IX - super repulsive: (eps=2.0, s=0.62) +; +; RINGS: for ring-ring interactions eps is reduced to 75%, sigma=0.43. + +; i j funda c6 c12 +; self terms + P5 P5 1 0.24145E-00 0.26027E-02 ; supra attractive + SP5 SP5 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 + P4 P4 1 0.21558E-00 0.23238E-02 ; attractive + BP4 BP4 1 0.21558E-00 0.23238E-02 ; attractive + SP4 SP4 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + P3 P3 1 0.21558E-00 0.23238E-02 ; attractive + SP3 SP3 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + P2 P2 1 0.19402E-00 0.20914E-02 ; almost attractive + SP2 SP2 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + P1 P1 1 0.19402E-00 0.20914E-02 ; almost attractive + SP1 SP1 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + Nda Nda 1 0.19402E-00 0.20914E-02 ; almost attractive + SNda SNda 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + Nd Nd 1 0.17246E-00 0.18590E-02 ; semi attractive + SNd SNd 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 + Na Na 1 0.17246E-00 0.18590E-02 ; semi attractive + SNa SNa 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 + N0 N0 1 0.15091E-00 0.16267E-02 ; intermediate + SN0 SN0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + C5 C5 1 0.15091E-00 0.16267E-02 ; intermediate + SC5 SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + C4 C4 1 0.15091E-00 0.16267E-02 ; intermediate + SC4 SC4 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + C3 C3 1 0.15091E-00 0.16267E-02 ; intermediate + SC3 SC3 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + C2 C2 1 0.15091E-00 0.16267E-02 ; intermediate + AC2 AC2 1 0.15091E-00 0.16267E-02 ; intermediate + SC2 SC2 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + C1 C1 1 0.15091E-00 0.16267E-02 ; intermediate + AC1 AC1 1 0.15091E-00 0.16267E-02 ; intermediate + SC1 SC1 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + Qda Qda 1 0.24145E-00 0.26027E-02 ; supra attractive + SQda SQda 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 + Qd Qd 1 0.21558E-00 0.23238E-02 ; attractive + SQd SQd 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + Qa Qa 1 0.21558E-00 0.23238E-02 ; attractive + SQa SQa 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + Q0 Q0 1 0.15091E-00 0.16267E-02 ; intermediate + SQ0 SQ0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 +; cross terms + P5 SP5 1 0.24145E-00 0.26027E-02 ; supra attractive + P5 P4 1 0.24145E-00 0.26027E-02 ; supra attractive + P5 BP4 1 0.24145E-00 0.26027E-02 ; supra attractive + P5 SP4 1 0.24145E-00 0.26027E-02 ; supra attractive + P5 P3 1 0.24145E-00 0.26027E-02 ; supra attractive + P5 SP3 1 0.24145E-00 0.26027E-02 ; supra attractive + P5 P2 1 0.24145E-00 0.26027E-02 ; supra attractive + P5 SP2 1 0.24145E-00 0.26027E-02 ; supra attractive + P5 P1 1 0.24145E-00 0.26027E-02 ; supra attractive + P5 SP1 1 0.24145E-00 0.26027E-02 ; supra attractive + P5 Nda 1 0.21558E-00 0.23238E-02 ; attractive + P5 SNda 1 0.21558E-00 0.23238E-02 ; attractive + P5 Nd 1 0.21558E-00 0.23238E-02 ; attractive + P5 SNd 1 0.21558E-00 0.23238E-02 ; attractive + P5 Na 1 0.21558E-00 0.23238E-02 ; attractive + P5 SNa 1 0.21558E-00 0.23238E-02 ; attractive + P5 N0 1 0.15091E-00 0.16267E-02 ; intermediate + P5 SN0 1 0.15091E-00 0.16267E-02 ; intermediate + P5 C5 1 0.13366E-00 0.14408E-02 ; almost intermediate + P5 SC5 1 0.13366E-00 0.14408E-02 ; almost intermediate + P5 C4 1 0.11642E-00 0.12549E-02 ; semi repulsive + P5 SC4 1 0.11642E-00 0.12549E-02 ; semi repulsive + P5 C3 1 0.11642E-00 0.12549E-02 ; semi repulsive + P5 SC3 1 0.11642E-00 0.12549E-02 ; semi repulsive + P5 C2 1 0.99167E-01 0.10690E-02 ; almost repulsive + P5 AC2 1 0.99167E-01 0.10690E-02 ; almost repulsive + P5 SC2 1 0.99167E-01 0.10690E-02 ; almost repulsive + P5 C1 1 0.86233E-01 0.92953E-03 ; repulsive + P5 AC1 1 0.86233E-01 0.92953E-03 ; repulsive + P5 SC1 1 0.86233E-01 0.92953E-03 ; repulsive + P5 Qda 1 0.24145E-00 0.26027E-02 ; supra attractive + P5 SQda 1 0.24145E-00 0.26027E-02 ; supra attractive + P5 Qd 1 0.24145E-00 0.26027E-02 ; supra attractive + P5 SQd 1 0.24145E-00 0.26027E-02 ; supra attractive + P5 Qa 1 0.24145E-00 0.26027E-02 ; supra attractive + P5 SQa 1 0.24145E-00 0.26027E-02 ; supra attractive + P5 Q0 1 0.21558E-00 0.23238E-02 ; attractive + P5 SQ0 1 0.21558E-00 0.23238E-02 ; attractive + SP5 P4 1 0.24145E-00 0.26027E-02 ; supra attractive + SP5 BP4 1 0.24145E-00 0.26027E-02 ; supra attractive + SP5 SP4 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 + SP5 P3 1 0.24145E-00 0.26027E-02 ; supra attractive + SP5 SP3 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 + SP5 P2 1 0.24145E-00 0.26027E-02 ; supra attractive + SP5 SP2 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 + SP5 P1 1 0.24145E-00 0.26027E-02 ; supra attractive + SP5 SP1 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 + SP5 Nda 1 0.21558E-00 0.23238E-02 ; attractive + SP5 SNda 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + SP5 Nd 1 0.21558E-00 0.23238E-02 ; attractive + SP5 SNd 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + SP5 Na 1 0.21558E-00 0.23238E-02 ; attractive + SP5 SNa 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + SP5 N0 1 0.15091E-00 0.16267E-02 ; intermediate + SP5 SN0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SP5 C5 1 0.13366E-00 0.14408E-02 ; almost intermediate + SP5 SC5 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 + SP5 C4 1 0.11642E-00 0.12549E-02 ; semi repulsive + SP5 SC4 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 + SP5 C3 1 0.11642E-00 0.12549E-02 ; semi repulsive + SP5 SC3 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 + SP5 C2 1 0.99167E-01 0.10690E-02 ; almost repulsive + SP5 AC2 1 0.99167E-01 0.10690E-02 ; almost repulsive + SP5 SC2 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43 + SP5 C1 1 0.86233E-01 0.92953E-03 ; repulsive + SP5 AC1 1 0.86233E-01 0.92953E-03 ; repulsive + SP5 SC1 1 0.37928E-01 0.23976E-03 ; 75repulsive, s=0.43 + SP5 Qda 1 0.24145E-00 0.26027E-02 ; supra attractive + SP5 SQda 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 + SP5 Qd 1 0.24145E-00 0.26027E-02 ; supra attractive + SP5 SQd 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 + SP5 Qa 1 0.24145E-00 0.26027E-02 ; supra attractive + SP5 SQa 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 + SP5 Q0 1 0.21558E-00 0.23238E-02 ; attractive + SP5 SQ0 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + P4 BP4 1 0.76824E-00 0.26348E-01 ; supra attractive, s=0.57 + P4 SP4 1 0.21558E-00 0.23238E-02 ; attractive + P4 P3 1 0.21558E-00 0.23238E-02 ; attractive + P4 SP3 1 0.21558E-00 0.23238E-02 ; attractive + P4 P2 1 0.19402E-00 0.20914E-02 ; almost attractive + P4 SP2 1 0.19402E-00 0.20914E-02 ; almost attractive + P4 P1 1 0.19402E-00 0.20914E-02 ; almost attractive + P4 SP1 1 0.19402E-00 0.20914E-02 ; almost attractive + P4 Nda 1 0.17246E-00 0.18590E-02 ; semi attractive + P4 SNda 1 0.17246E-00 0.18590E-02 ; semi attractive + P4 Nd 1 0.17246E-00 0.18590E-02 ; semi attractive + P4 SNd 1 0.17246E-00 0.18590E-02 ; semi attractive + P4 Na 1 0.17246E-00 0.18590E-02 ; semi attractive + P4 SNa 1 0.17246E-00 0.18590E-02 ; semi attractive + P4 N0 1 0.15091E-00 0.16267E-02 ; intermediate + P4 SN0 1 0.15091E-00 0.16267E-02 ; intermediate + P4 C5 1 0.13366E-00 0.14408E-02 ; almost intermediate + P4 SC5 1 0.13366E-00 0.14408E-02 ; almost intermediate + P4 C4 1 0.11642E-00 0.12549E-02 ; semi repulsive + P4 SC4 1 0.11642E-00 0.12549E-02 ; semi repulsive + P4 C3 1 0.11642E-00 0.12549E-02 ; semi repulsive + P4 SC3 1 0.11642E-00 0.12549E-02 ; semi repulsive + P4 C2 1 0.99167E-01 0.10690E-02 ; almost repulsive + P4 AC2 1 0.99167E-01 0.10690E-02 ; almost repulsive + P4 SC2 1 0.99167E-01 0.10690E-02 ; almost repulsive + P4 C1 1 0.86233E-01 0.92953E-03 ; repulsive + P4 AC1 1 0.86233E-01 0.92953E-03 ; repulsive + P4 SC1 1 0.86233E-01 0.92953E-03 ; repulsive + P4 Qda 1 0.24145E-00 0.26027E-02 ; supra attractive + P4 SQda 1 0.24145E-00 0.26027E-02 ; supra attractive + P4 Qd 1 0.24145E-00 0.26027E-02 ; supra attractive + P4 SQd 1 0.24145E-00 0.26027E-02 ; supra attractive + P4 Qa 1 0.24145E-00 0.26027E-02 ; supra attractive + P4 SQa 1 0.24145E-00 0.26027E-02 ; supra attractive + P4 Q0 1 0.24145E-00 0.26027E-02 ; supra attractive + P4 SQ0 1 0.24145E-00 0.26027E-02 ; supra attractive + BP4 SP4 1 0.21558E-00 0.23238E-02 ; attractive + BP4 P3 1 0.21558E-00 0.23238E-02 ; attractive + BP4 SP3 1 0.21558E-00 0.23238E-02 ; attractive + BP4 P2 1 0.19402E-00 0.20914E-02 ; almost attractive + BP4 SP2 1 0.19402E-00 0.20914E-02 ; almost attractive + BP4 P1 1 0.19402E-00 0.20914E-02 ; almost attractive + BP4 SP1 1 0.19402E-00 0.20914E-02 ; almost attractive + BP4 Nda 1 0.17246E-00 0.18590E-02 ; semi attractive + BP4 SNda 1 0.17246E-00 0.18590E-02 ; semi attractive + BP4 Nd 1 0.17246E-00 0.18590E-02 ; semi attractive + BP4 SNd 1 0.17246E-00 0.18590E-02 ; semi attractive + BP4 Na 1 0.17246E-00 0.18590E-02 ; semi attractive + BP4 SNa 1 0.17246E-00 0.18590E-02 ; semi attractive + BP4 N0 1 0.15091E-00 0.16267E-02 ; intermediate + BP4 SN0 1 0.15091E-00 0.16267E-02 ; intermediate + BP4 C5 1 0.13366E-00 0.14408E-02 ; almost intermediate + BP4 SC5 1 0.13366E-00 0.14408E-02 ; almost intermediate + BP4 C4 1 0.11642E-00 0.12549E-02 ; semi repulsive + BP4 SC4 1 0.11642E-00 0.12549E-02 ; semi repulsive + BP4 C3 1 0.11642E-00 0.12549E-02 ; semi repulsive + BP4 SC3 1 0.11642E-00 0.12549E-02 ; semi repulsive + BP4 C2 1 0.99167E-01 0.10690E-02 ; almost repulsive + BP4 AC2 1 0.99167E-01 0.10690E-02 ; almost repulsive + BP4 SC2 1 0.99167E-01 0.10690E-02 ; almost repulsive + BP4 C1 1 0.86233E-01 0.92953E-03 ; repulsive + BP4 AC1 1 0.86233E-01 0.92953E-03 ; repulsive + BP4 SC1 1 0.86233E-01 0.92953E-03 ; repulsive + BP4 Qda 1 0.24145E-00 0.26027E-02 ; supra attractive + BP4 SQda 1 0.24145E-00 0.26027E-02 ; supra attractive + BP4 Qd 1 0.24145E-00 0.26027E-02 ; supra attractive + BP4 SQd 1 0.24145E-00 0.26027E-02 ; supra attractive + BP4 Qa 1 0.24145E-00 0.26027E-02 ; supra attractive + BP4 SQa 1 0.24145E-00 0.26027E-02 ; supra attractive + BP4 Q0 1 0.24145E-00 0.26027E-02 ; supra attractive + BP4 SQ0 1 0.24145E-00 0.26027E-02 ; supra attractive + SP4 P3 1 0.21558E-00 0.23238E-02 ; attractive + SP4 SP3 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + SP4 P2 1 0.19402E-00 0.20914E-02 ; almost attractive + SP4 SP2 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + SP4 P1 1 0.19402E-00 0.20914E-02 ; almost attractive + SP4 SP1 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + SP4 Nda 1 0.17246E-00 0.18590E-02 ; semi attractive + SP4 SNda 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 + SP4 Nd 1 0.17246E-00 0.18590E-02 ; semi attractive + SP4 SNd 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 + SP4 Na 1 0.17246E-00 0.18590E-02 ; semi attractive + SP4 SNa 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 + SP4 N0 1 0.15091E-00 0.16267E-02 ; intermediate + SP4 SN0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SP4 C5 1 0.13366E-00 0.14408E-02 ; almost intermediate + SP4 SC5 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 + SP4 C4 1 0.11642E-00 0.12549E-02 ; semi repulsive + SP4 SC4 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 + SP4 C3 1 0.11642E-00 0.12549E-02 ; semi repulsive + SP4 SC3 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 + SP4 C2 1 0.99167E-01 0.10690E-02 ; almost repulsive + SP4 AC2 1 0.99167E-01 0.10690E-02 ; almost repulsive + SP4 SC2 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43 + SP4 C1 1 0.86233E-01 0.92953E-03 ; repulsive + SP4 AC1 1 0.86233E-01 0.92953E-03 ; repulsive + SP4 SC1 1 0.37928E-01 0.23976E-03 ; 75repulsive, s=0.43 + SP4 Qda 1 0.24145E-00 0.26027E-02 ; supra attractive + SP4 SQda 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 + SP4 Qd 1 0.24145E-00 0.26027E-02 ; supra attractive + SP4 SQd 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 + SP4 Qa 1 0.24145E-00 0.26027E-02 ; supra attractive + SP4 SQa 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 + SP4 Q0 1 0.24145E-00 0.26027E-02 ; supra attractive + SP4 SQ0 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 + P3 SP3 1 0.21558E-00 0.23238E-02 ; attractive + P3 P2 1 0.19402E-00 0.20914E-02 ; almost attractive + P3 SP2 1 0.19402E-00 0.20914E-02 ; almost attractive + P3 P1 1 0.19402E-00 0.20914E-02 ; almost attractive + P3 SP1 1 0.19402E-00 0.20914E-02 ; almost attractive + P3 Nda 1 0.19402E-00 0.20914E-02 ; almost attractive + P3 SNda 1 0.19402E-00 0.20914E-02 ; almost attractive + P3 Nd 1 0.19402E-00 0.20914E-02 ; almost attractive + P3 SNd 1 0.19402E-00 0.20914E-02 ; almost attractive + P3 Na 1 0.19402E-00 0.20914E-02 ; almost attractive + P3 SNa 1 0.19402E-00 0.20914E-02 ; almost attractive + P3 N0 1 0.15091E-00 0.16267E-02 ; intermediate + P3 SN0 1 0.15091E-00 0.16267E-02 ; intermediate + P3 C5 1 0.15091E-00 0.16267E-02 ; intermediate + P3 SC5 1 0.15091E-00 0.16267E-02 ; intermediate + P3 C4 1 0.13366E-00 0.14408E-02 ; almost intermediate + P3 SC4 1 0.13366E-00 0.14408E-02 ; almost intermediate + P3 C3 1 0.13366E-00 0.14408E-02 ; almost intermediate + P3 SC3 1 0.13366E-00 0.14408E-02 ; almost intermediate + P3 C2 1 0.11642E-00 0.12549E-02 ; semi repulsive + P3 AC2 1 0.11642E-00 0.12549E-02 ; semi repulsive + P3 SC2 1 0.11642E-00 0.12549E-02 ; semi repulsive + P3 C1 1 0.99167E-01 0.10690E-02 ; almost repulsive + P3 AC1 1 0.99167E-01 0.10690E-02 ; almost repulsive + P3 SC1 1 0.99167E-01 0.10690E-02 ; almost repulsive + P3 Qda 1 0.24145E-00 0.26027E-02 ; supra attractive + P3 SQda 1 0.24145E-00 0.26027E-02 ; supra attractive + P3 Qd 1 0.24145E-00 0.26027E-02 ; supra attractive + P3 SQd 1 0.24145E-00 0.26027E-02 ; supra attractive + P3 Qa 1 0.24145E-00 0.26027E-02 ; supra attractive + P3 SQa 1 0.24145E-00 0.26027E-02 ; supra attractive + P3 Q0 1 0.21558E-00 0.23238E-02 ; attractive + P3 SQ0 1 0.21558E-00 0.23238E-02 ; attractive + SP3 P2 1 0.19402E-00 0.20914E-02 ; almost attractive + SP3 SP2 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + SP3 P1 1 0.19402E-00 0.20914E-02 ; almost attractive + SP3 SP1 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + SP3 Nda 1 0.19402E-00 0.20914E-02 ; almost attractive + SP3 SNda 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + SP3 Nd 1 0.19402E-00 0.20914E-02 ; almost attractive + SP3 SNd 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + SP3 Na 1 0.19402E-00 0.20914E-02 ; almost attractive + SP3 SNa 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + SP3 N0 1 0.15091E-00 0.16267E-02 ; intermediate + SP3 SN0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SP3 C5 1 0.15091E-00 0.16267E-02 ; intermediate + SP3 SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SP3 C4 1 0.13366E-00 0.14408E-02 ; almost intermediate + SP3 SC4 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 + SP3 C3 1 0.13366E-00 0.14408E-02 ; almost intermediate + SP3 SC3 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 + SP3 C2 1 0.11642E-00 0.12549E-02 ; semi repulsive + SP3 AC2 1 0.11642E-00 0.12549E-02 ; semi repulsive + SP3 SC2 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 + SP3 C1 1 0.99167E-01 0.10690E-02 ; almost repulsive + SP3 AC1 1 0.99167E-01 0.10690E-02 ; almost repulsive + SP3 SC1 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43 + SP3 Qda 1 0.24145E-00 0.26027E-02 ; supra attractive + SP3 SQda 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 + SP3 Qd 1 0.24145E-00 0.26027E-02 ; supra attractive + SP3 SQd 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 + SP3 Qa 1 0.24145E-00 0.26027E-02 ; supra attractive + SP3 SQa 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 + SP3 Q0 1 0.21558E-00 0.23238E-02 ; attractive + SP3 SQ0 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + P2 SP2 1 0.19402E-00 0.20914E-02 ; almost attractive + P2 P1 1 0.19402E-00 0.20914E-02 ; almost attractive + P2 SP1 1 0.19402E-00 0.20914E-02 ; almost attractive + P2 Nda 1 0.19402E-00 0.20914E-02 ; almost attractive + P2 SNda 1 0.19402E-00 0.20914E-02 ; almost attractive + P2 Nd 1 0.19402E-00 0.20914E-02 ; almost attractive + P2 SNd 1 0.19402E-00 0.20914E-02 ; almost attractive + P2 Na 1 0.19402E-00 0.20914E-02 ; almost attractive + P2 SNa 1 0.19402E-00 0.20914E-02 ; almost attractive + P2 N0 1 0.17246E-00 0.18590E-02 ; semi attractive + P2 SN0 1 0.17246E-00 0.18590E-02 ; semi attractive + P2 C5 1 0.15091E-00 0.16267E-02 ; intermediate + P2 SC5 1 0.15091E-00 0.16267E-02 ; intermediate + P2 C4 1 0.15091E-00 0.16267E-02 ; intermediate + P2 SC4 1 0.15091E-00 0.16267E-02 ; intermediate + P2 C3 1 0.13366E-00 0.14408E-02 ; almost intermediate + P2 SC3 1 0.13366E-00 0.14408E-02 ; almost intermediate + P2 C2 1 0.11642E-00 0.12549E-02 ; semi repulsive + P2 AC2 1 0.11642E-00 0.12549E-02 ; semi repulsive + P2 SC2 1 0.11642E-00 0.12549E-02 ; semi repulsive + P2 C1 1 0.99167E-01 0.10690E-02 ; almost repulsive + P2 AC1 1 0.99167E-01 0.10690E-02 ; almost repulsive + P2 SC1 1 0.99167E-01 0.10690E-02 ; almost repulsive + P2 Qda 1 0.21558E-00 0.23238E-02 ; attractive + P2 SQda 1 0.21558E-00 0.23238E-02 ; attractive + P2 Qd 1 0.21558E-00 0.23238E-02 ; attractive + P2 SQd 1 0.21558E-00 0.23238E-02 ; attractive + P2 Qa 1 0.21558E-00 0.23238E-02 ; attractive + P2 SQa 1 0.21558E-00 0.23238E-02 ; attractive + P2 Q0 1 0.19402E-00 0.20914E-02 ; almost attractive + P2 SQ0 1 0.19402E-00 0.20914E-02 ; almost attractive + SP2 P1 1 0.19402E-00 0.20914E-02 ; almost attractive + SP2 SP1 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + SP2 Nda 1 0.19402E-00 0.20914E-02 ; almost attractive + SP2 SNda 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + SP2 Nd 1 0.19402E-00 0.20914E-02 ; almost attractive + SP2 SNd 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + SP2 Na 1 0.19402E-00 0.20914E-02 ; almost attractive + SP2 SNa 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + SP2 N0 1 0.17246E-00 0.18590E-02 ; semi attractive + SP2 SN0 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 + SP2 C5 1 0.15091E-00 0.16267E-02 ; intermediate + SP2 SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SP2 C4 1 0.15091E-00 0.16267E-02 ; intermediate + SP2 SC4 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SP2 C3 1 0.13366E-00 0.14408E-02 ; almost intermediate + SP2 SC3 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 + SP2 C2 1 0.11642E-00 0.12549E-02 ; semi repulsive + SP2 AC2 1 0.11642E-00 0.12549E-02 ; semi repulsive + SP2 SC2 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 + SP2 C1 1 0.99167E-01 0.10690E-02 ; almost repulsive + SP2 AC1 1 0.99167E-01 0.10690E-02 ; almost repulsive + SP2 SC1 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43 + SP2 Qda 1 0.21558E-00 0.23238E-02 ; attractive + SP2 SQda 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + SP2 Qd 1 0.21558E-00 0.23238E-02 ; attractive + SP2 SQd 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + SP2 Qa 1 0.21558E-00 0.23238E-02 ; attractive + SP2 SQa 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + SP2 Q0 1 0.19402E-00 0.20914E-02 ; almost attractive + SP2 SQ0 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + P1 SP1 1 0.19402E-00 0.20914E-02 ; almost attractive + P1 Nda 1 0.19402E-00 0.20914E-02 ; almost attractive + P1 SNda 1 0.19402E-00 0.20914E-02 ; almost attractive + P1 Nd 1 0.19402E-00 0.20914E-02 ; almost attractive + P1 SNd 1 0.19402E-00 0.20914E-02 ; almost attractive + P1 Na 1 0.19402E-00 0.20914E-02 ; almost attractive + P1 SNa 1 0.19402E-00 0.20914E-02 ; almost attractive + P1 N0 1 0.17246E-00 0.18590E-02 ; semi attractive + P1 SN0 1 0.17246E-00 0.18590E-02 ; semi attractive + P1 C5 1 0.15091E-00 0.16267E-02 ; intermediate + P1 SC5 1 0.15091E-00 0.16267E-02 ; intermediate + P1 C4 1 0.15091E-00 0.16267E-02 ; intermediate + P1 SC4 1 0.15091E-00 0.16267E-02 ; intermediate + P1 C3 1 0.15091E-00 0.16267E-02 ; intermediate + P1 SC3 1 0.15091E-00 0.16267E-02 ; intermediate + P1 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate + P1 AC2 1 0.13366E-00 0.14408E-02 ; almost intermediate + P1 SC2 1 0.13366E-00 0.14408E-02 ; almost intermediate + P1 C1 1 0.11642E-00 0.12549E-02 ; semi repulsive + P1 AC1 1 0.11642E-00 0.12549E-02 ; semi repulsive + P1 SC1 1 0.11642E-00 0.12549E-02 ; semi repulsive + P1 Qda 1 0.21558E-00 0.23238E-02 ; attractive + P1 SQda 1 0.21558E-00 0.23238E-02 ; attractive + P1 Qd 1 0.21558E-00 0.23238E-02 ; attractive + P1 SQd 1 0.21558E-00 0.23238E-02 ; attractive + P1 Qa 1 0.21558E-00 0.23238E-02 ; attractive + P1 SQa 1 0.21558E-00 0.23238E-02 ; attractive + P1 Q0 1 0.17246E-00 0.18590E-02 ; semi attractive + P1 SQ0 1 0.17246E-00 0.18590E-02 ; semi attractive + SP1 Nda 1 0.19402E-00 0.20914E-02 ; almost attractive + SP1 SNda 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + SP1 Nd 1 0.19402E-00 0.20914E-02 ; almost attractive + SP1 SNd 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + SP1 Na 1 0.19402E-00 0.20914E-02 ; almost attractive + SP1 SNa 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + SP1 N0 1 0.17246E-00 0.18590E-02 ; semi attractive + SP1 SN0 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 + SP1 C5 1 0.15091E-00 0.16267E-02 ; intermediate + SP1 SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SP1 C4 1 0.15091E-00 0.16267E-02 ; intermediate + SP1 SC4 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SP1 C3 1 0.15091E-00 0.16267E-02 ; intermediate + SP1 SC3 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SP1 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate + SP1 AC2 1 0.13366E-00 0.14408E-02 ; almost intermediate + SP1 SC2 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 + SP1 C1 1 0.11642E-00 0.12549E-02 ; semi repulsive + SP1 AC1 1 0.11642E-00 0.12549E-02 ; semi repulsive + SP1 SC1 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 + SP1 Qda 1 0.21558E-00 0.23238E-02 ; attractive + SP1 SQda 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + SP1 Qd 1 0.21558E-00 0.23238E-02 ; attractive + SP1 SQd 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + SP1 Qa 1 0.21558E-00 0.23238E-02 ; attractive + SP1 SQa 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + SP1 Q0 1 0.17246E-00 0.18590E-02 ; semi attractive + SP1 SQ0 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 + Nda SNda 1 0.19402E-00 0.20914E-02 ; almost attractive + Nda Nd 1 0.19402E-00 0.20914E-02 ; almost attractive + Nda SNd 1 0.19402E-00 0.20914E-02 ; almost attractive + Nda Na 1 0.19402E-00 0.20914E-02 ; almost attractive + Nda SNa 1 0.19402E-00 0.20914E-02 ; almost attractive + Nda N0 1 0.15091E-00 0.16267E-02 ; intermediate + Nda SN0 1 0.15091E-00 0.16267E-02 ; intermediate + Nda C5 1 0.15091E-00 0.16267E-02 ; intermediate + Nda SC5 1 0.15091E-00 0.16267E-02 ; intermediate + Nda C4 1 0.13366E-00 0.14408E-02 ; almost intermediate + Nda SC4 1 0.13366E-00 0.14408E-02 ; almost intermediate + Nda C3 1 0.11642E-00 0.12549E-02 ; semi repulsive + Nda SC3 1 0.11642E-00 0.12549E-02 ; semi repulsive + Nda C2 1 0.11642E-00 0.12549E-02 ; semi repulsive + Nda AC2 1 0.11642E-00 0.12549E-02 ; semi repulsive + Nda SC2 1 0.11642E-00 0.12549E-02 ; semi repulsive + Nda C1 1 0.11642E-00 0.12549E-02 ; semi repulsive + Nda AC1 1 0.11642E-00 0.12549E-02 ; semi repulsive + Nda SC1 1 0.11642E-00 0.12549E-02 ; semi repulsive + Nda Qda 1 0.21558E-00 0.23238E-02 ; attractive + Nda SQda 1 0.21558E-00 0.23238E-02 ; attractive + Nda Qd 1 0.21558E-00 0.23238E-02 ; attractive + Nda SQd 1 0.21558E-00 0.23238E-02 ; attractive + Nda Qa 1 0.21558E-00 0.23238E-02 ; attractive + Nda SQa 1 0.21558E-00 0.23238E-02 ; attractive + Nda Q0 1 0.17246E-00 0.18590E-02 ; semi attractive + Nda SQ0 1 0.17246E-00 0.18590E-02 ; semi attractive + SNda Nd 1 0.19402E-00 0.20914E-02 ; almost attractive + SNda SNd 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + SNda Na 1 0.19402E-00 0.20914E-02 ; almost attractive + SNda SNa 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + SNda N0 1 0.15091E-00 0.16267E-02 ; intermediate + SNda SN0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SNda C5 1 0.15091E-00 0.16267E-02 ; intermediate + SNda SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SNda C4 1 0.13366E-00 0.14408E-02 ; almost intermediate + SNda SC4 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 + SNda C3 1 0.11642E-00 0.12549E-02 ; semi repulsive + SNda SC3 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 + SNda C2 1 0.11642E-00 0.12549E-02 ; semi repulsive + SNda AC2 1 0.11642E-00 0.12549E-02 ; semi repulsive + SNda SC2 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 + SNda C1 1 0.11642E-00 0.12549E-02 ; semi repulsive + SNda AC1 1 0.11642E-00 0.12549E-02 ; semi repulsive + SNda SC1 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 + SNda Qda 1 0.21558E-00 0.23238E-02 ; attractive + SNda SQda 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + SNda Qd 1 0.21558E-00 0.23238E-02 ; attractive + SNda SQd 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + SNda Qa 1 0.21558E-00 0.23238E-02 ; attractive + SNda SQa 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + SNda Q0 1 0.17246E-00 0.18590E-02 ; semi attractive + SNda SQ0 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 + Nd SNd 1 0.17246E-00 0.18590E-02 ; semi attractive + Nd Na 1 0.19402E-00 0.20914E-02 ; almost attractive + Nd SNa 1 0.19402E-00 0.20914E-02 ; almost attractive + Nd N0 1 0.15091E-00 0.16267E-02 ; intermediate + Nd SN0 1 0.15091E-00 0.16267E-02 ; intermediate + Nd C5 1 0.15091E-00 0.16267E-02 ; intermediate + Nd SC5 1 0.15091E-00 0.16267E-02 ; intermediate + Nd C4 1 0.13366E-00 0.14408E-02 ; almost intermediate + Nd SC4 1 0.13366E-00 0.14408E-02 ; almost intermediate + Nd C3 1 0.11642E-00 0.12549E-02 ; semi repulsive + Nd SC3 1 0.11642E-00 0.12549E-02 ; semi repulsive + Nd C2 1 0.11642E-00 0.12549E-02 ; semi repulsive + Nd AC2 1 0.11642E-00 0.12549E-02 ; semi repulsive + Nd SC2 1 0.11642E-00 0.12549E-02 ; semi repulsive + Nd C1 1 0.11642E-00 0.12549E-02 ; semi repulsive + Nd AC1 1 0.11642E-00 0.12549E-02 ; semi repulsive + Nd SC1 1 0.11642E-00 0.12549E-02 ; semi repulsive + Nd Qda 1 0.21558E-00 0.23238E-02 ; attractive + Nd SQda 1 0.21558E-00 0.23238E-02 ; attractive + Nd Qd 1 0.17246E-00 0.18590E-02 ; semi attractive + Nd SQd 1 0.17246E-00 0.18590E-02 ; semi attractive + Nd Qa 1 0.21558E-00 0.23238E-02 ; attractive + Nd SQa 1 0.21558E-00 0.23238E-02 ; attractive + Nd Q0 1 0.17246E-00 0.18590E-02 ; semi attractive + Nd SQ0 1 0.17246E-00 0.18590E-02 ; semi attractive + SNd Na 1 0.19402E-00 0.20914E-02 ; almost attractive + SNd SNa 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + SNd N0 1 0.15091E-00 0.16267E-02 ; intermediate + SNd SN0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SNd C5 1 0.15091E-00 0.16267E-02 ; intermediate + SNd SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SNd C4 1 0.13366E-00 0.14408E-02 ; almost intermediate + SNd SC4 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 + SNd C3 1 0.11642E-00 0.12549E-02 ; semi repulsive + SNd SC3 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 + SNd C2 1 0.11642E-00 0.12549E-02 ; semi repulsive + SNd AC2 1 0.11642E-00 0.12549E-02 ; semi repulsive + SNd SC2 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 + SNd C1 1 0.11642E-00 0.12549E-02 ; semi repulsive + SNd AC1 1 0.11642E-00 0.12549E-02 ; semi repulsive + SNd SC1 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 + SNd Qda 1 0.21558E-00 0.23238E-02 ; attractive + SNd SQda 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + SNd Qd 1 0.17246E-00 0.18590E-02 ; semi attractive + SNd SQd 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 + SNd Qa 1 0.21558E-00 0.23238E-02 ; attractive + SNd SQa 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + SNd Q0 1 0.17246E-00 0.18590E-02 ; semi attractive + SNd SQ0 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 + Na SNa 1 0.17246E-00 0.18590E-02 ; semi attractive + Na N0 1 0.15091E-00 0.16267E-02 ; intermediate + Na SN0 1 0.15091E-00 0.16267E-02 ; intermediate + Na C5 1 0.15091E-00 0.16267E-02 ; intermediate + Na SC5 1 0.15091E-00 0.16267E-02 ; intermediate + Na C4 1 0.13366E-00 0.14408E-02 ; almost intermediate + Na SC4 1 0.13366E-00 0.14408E-02 ; almost intermediate + Na C3 1 0.11642E-00 0.12549E-02 ; semi repulsive + Na SC3 1 0.11642E-00 0.12549E-02 ; semi repulsive + Na C2 1 0.11642E-00 0.12549E-02 ; semi repulsive + Na AC2 1 0.11642E-00 0.12549E-02 ; semi repulsive + Na SC2 1 0.11642E-00 0.12549E-02 ; semi repulsive + Na C1 1 0.11642E-00 0.12549E-02 ; semi repulsive + Na AC1 1 0.11642E-00 0.12549E-02 ; semi repulsive + Na SC1 1 0.11642E-00 0.12549E-02 ; semi repulsive + Na Qda 1 0.21558E-00 0.23238E-02 ; attractive + Na SQda 1 0.21558E-00 0.23238E-02 ; attractive + Na Qd 1 0.21558E-00 0.23238E-02 ; attractive + Na SQd 1 0.21558E-00 0.23238E-02 ; attractive + Na Qa 1 0.17246E-00 0.18590E-02 ; semi attractive + Na SQa 1 0.17246E-00 0.18590E-02 ; semi attractive + Na Q0 1 0.17246E-00 0.18590E-02 ; semi attractive + Na SQ0 1 0.17246E-00 0.18590E-02 ; semi attractive + SNa N0 1 0.15091E-00 0.16267E-02 ; intermediate + SNa SN0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SNa C5 1 0.15091E-00 0.16267E-02 ; intermediate + SNa SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SNa C4 1 0.13366E-00 0.14408E-02 ; almost intermediate + SNa SC4 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 + SNa C3 1 0.11642E-00 0.12549E-02 ; semi repulsive + SNa SC3 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 + SNa C2 1 0.11642E-00 0.12549E-02 ; semi repulsive + SNa AC2 1 0.11642E-00 0.12549E-02 ; semi repulsive + SNa SC2 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 + SNa C1 1 0.11642E-00 0.12549E-02 ; semi repulsive + SNa AC1 1 0.11642E-00 0.12549E-02 ; semi repulsive + SNa SC1 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 + SNa Qda 1 0.21558E-00 0.23238E-02 ; attractive + SNa SQda 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + SNa Qd 1 0.21558E-00 0.23238E-02 ; attractive + SNa SQd 1 0.94820E-01 0.59939E-03 ; 75attractive, s=0.43 + SNa Qa 1 0.17246E-00 0.18590E-02 ; semi attractive + SNa SQa 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 + SNa Q0 1 0.17246E-00 0.18590E-02 ; semi attractive + SNa SQ0 1 0.75856E-01 0.47952E-03 ; 75semi attractive, s=0.43 + N0 SN0 1 0.15091E-00 0.16267E-02 ; intermediate + N0 C5 1 0.15091E-00 0.16267E-02 ; intermediate + N0 SC5 1 0.15091E-00 0.16267E-02 ; intermediate + N0 C4 1 0.15091E-00 0.16267E-02 ; intermediate + N0 SC4 1 0.15091E-00 0.16267E-02 ; intermediate + N0 C3 1 0.15091E-00 0.16267E-02 ; intermediate + N0 SC3 1 0.15091E-00 0.16267E-02 ; intermediate + N0 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate + N0 AC2 1 0.13366E-00 0.14408E-02 ; almost intermediate + N0 SC2 1 0.13366E-00 0.14408E-02 ; almost intermediate + N0 C1 1 0.11642E-00 0.12549E-02 ; semi repulsive + N0 AC1 1 0.11642E-00 0.12549E-02 ; semi repulsive + N0 SC1 1 0.11642E-00 0.12549E-02 ; semi repulsive + N0 Qda 1 0.15091E-00 0.16267E-02 ; intermediate + N0 SQda 1 0.15091E-00 0.16267E-02 ; intermediate + N0 Qd 1 0.15091E-00 0.16267E-02 ; intermediate + N0 SQd 1 0.15091E-00 0.16267E-02 ; intermediate + N0 Qa 1 0.15091E-00 0.16267E-02 ; intermediate + N0 SQa 1 0.15091E-00 0.16267E-02 ; intermediate + N0 Q0 1 0.15091E-00 0.16267E-02 ; intermediate + N0 SQ0 1 0.15091E-00 0.16267E-02 ; intermediate + SN0 C5 1 0.15091E-00 0.16267E-02 ; intermediate + SN0 SC5 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SN0 C4 1 0.15091E-00 0.16267E-02 ; intermediate + SN0 SC4 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SN0 C3 1 0.15091E-00 0.16267E-02 ; intermediate + SN0 SC3 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SN0 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate + SN0 AC2 1 0.13366E-00 0.14408E-02 ; almost intermediate + SN0 SC2 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 + SN0 C1 1 0.11642E-00 0.12549E-02 ; semi repulsive + SN0 AC1 1 0.11642E-00 0.12549E-02 ; semi repulsive + SN0 SC1 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 + SN0 Qda 1 0.15091E-00 0.16267E-02 ; intermediate + SN0 SQda 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SN0 Qd 1 0.15091E-00 0.16267E-02 ; intermediate + SN0 SQd 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SN0 Qa 1 0.15091E-00 0.16267E-02 ; intermediate + SN0 SQa 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SN0 Q0 1 0.15091E-00 0.16267E-02 ; intermediate + SN0 SQ0 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + C5 SC5 1 0.15091E-00 0.16267E-02 ; intermediate + C5 C4 1 0.15091E-00 0.16267E-02 ; intermediate + C5 SC4 1 0.15091E-00 0.16267E-02 ; intermediate + C5 C3 1 0.15091E-00 0.16267E-02 ; intermediate + C5 SC3 1 0.15091E-00 0.16267E-02 ; intermediate + C5 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate + C5 AC2 1 0.13366E-00 0.14408E-02 ; almost intermediate + C5 SC2 1 0.13366E-00 0.14408E-02 ; almost intermediate + C5 C1 1 0.13366E-00 0.14408E-02 ; almost intermediate + C5 AC1 1 0.13366E-00 0.14408E-02 ; almost intermediate + C5 SC1 1 0.13366E-00 0.14408E-02 ; almost intermediate + C5 Qda 1 0.13366E-00 0.14408E-02 ; almost intermediate + C5 SQda 1 0.13366E-00 0.14408E-02 ; almost intermediate + C5 Qd 1 0.13366E-00 0.14408E-02 ; almost intermediate + C5 SQd 1 0.13366E-00 0.14408E-02 ; almost intermediate + C5 Qa 1 0.13366E-00 0.14408E-02 ; almost intermediate + C5 SQa 1 0.13366E-00 0.14408E-02 ; almost intermediate + C5 Q0 1 0.13366E-00 0.14408E-02 ; almost intermediate + C5 SQ0 1 0.13366E-00 0.14408E-02 ; almost intermediate + SC5 C4 1 0.15091E-00 0.16267E-02 ; intermediate + SC5 SC4 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SC5 C3 1 0.15091E-00 0.16267E-02 ; intermediate + SC5 SC3 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SC5 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate + SC5 AC2 1 0.13366E-00 0.14408E-02 ; almost intermediate + SC5 SC2 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 + SC5 C1 1 0.13366E-00 0.14408E-02 ; almost intermediate + SC5 AC1 1 0.13366E-00 0.14408E-02 ; almost intermediate + SC5 SC1 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 + SC5 Qda 1 0.13366E-00 0.14408E-02 ; almost intermediate + SC5 SQda 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 + SC5 Qd 1 0.13366E-00 0.14408E-02 ; almost intermediate + SC5 SQd 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 + SC5 Qa 1 0.13366E-00 0.14408E-02 ; almost intermediate + SC5 SQa 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 + SC5 Q0 1 0.13366E-00 0.14408E-02 ; almost intermediate + SC5 SQ0 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 + C4 SC4 1 0.15091E-00 0.16267E-02 ; intermediate + C4 C3 1 0.15091E-00 0.16267E-02 ; intermediate + C4 SC3 1 0.15091E-00 0.16267E-02 ; intermediate + C4 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate + C4 AC2 1 0.13366E-00 0.14408E-02 ; almost intermediate + C4 SC2 1 0.13366E-00 0.14408E-02 ; almost intermediate + C4 C1 1 0.13366E-00 0.14408E-02 ; almost intermediate + C4 AC1 1 0.13366E-00 0.14408E-02 ; almost intermediate + C4 SC1 1 0.13366E-00 0.14408E-02 ; almost intermediate + C4 Qda 1 0.11642E-00 0.12549E-02 ; semi repulsive + C4 SQda 1 0.11642E-00 0.12549E-02 ; semi repulsive + C4 Qd 1 0.11642E-00 0.12549E-02 ; semi repulsive + C4 SQd 1 0.11642E-00 0.12549E-02 ; semi repulsive + C4 Qa 1 0.11642E-00 0.12549E-02 ; semi repulsive + C4 SQa 1 0.11642E-00 0.12549E-02 ; semi repulsive + C4 Q0 1 0.11642E-00 0.12549E-02 ; semi repulsive + C4 SQ0 1 0.11642E-00 0.12549E-02 ; semi repulsive + SC4 C3 1 0.15091E-00 0.16267E-02 ; intermediate + SC4 SC3 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SC4 C2 1 0.13366E-00 0.14408E-02 ; almost intermediate + SC4 AC2 1 0.13366E-00 0.14408E-02 ; almost intermediate + SC4 SC2 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 + SC4 C1 1 0.13366E-00 0.14408E-02 ; almost intermediate + SC4 AC1 1 0.13366E-00 0.14408E-02 ; almost intermediate + SC4 SC1 1 0.58789E-01 0.37162E-03 ; 75almost intermediate, s=0.43 + SC4 Qda 1 0.11642E-00 0.12549E-02 ; semi repulsive + SC4 SQda 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 + SC4 Qd 1 0.11642E-00 0.12549E-02 ; semi repulsive + SC4 SQd 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 + SC4 Qa 1 0.11642E-00 0.12549E-02 ; semi repulsive + SC4 SQa 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 + SC4 Q0 1 0.11642E-00 0.12549E-02 ; semi repulsive + SC4 SQ0 1 0.51203E-01 0.32367E-03 ; 75semi repulsive s=0.43 + C3 SC3 1 0.15091E-00 0.16267E-02 ; intermediate + C3 C2 1 0.15091E-00 0.16267E-02 ; intermediate + C3 AC2 1 0.15091E-00 0.16267E-02 ; intermediate + C3 SC2 1 0.15091E-00 0.16267E-02 ; intermediate + C3 C1 1 0.15091E-00 0.16267E-02 ; intermediate + C3 AC1 1 0.15091E-00 0.16267E-02 ; intermediate + C3 SC1 1 0.15091E-00 0.16267E-02 ; intermediate + C3 Qda 1 0.99167E-01 0.10690E-02 ; almost repulsive + C3 SQda 1 0.99167E-01 0.10690E-02 ; almost repulsive + C3 Qd 1 0.99167E-01 0.10690E-02 ; almost repulsive + C3 SQd 1 0.99167E-01 0.10690E-02 ; almost repulsive + C3 Qa 1 0.99167E-01 0.10690E-02 ; almost repulsive + C3 SQa 1 0.99167E-01 0.10690E-02 ; almost repulsive + C3 Q0 1 0.99167E-01 0.10690E-02 ; almost repulsive + C3 SQ0 1 0.99167E-01 0.10690E-02 ; almost repulsive + SC3 C2 1 0.15091E-00 0.16267E-02 ; intermediate + SC3 AC2 1 0.15091E-00 0.16267E-02 ; intermediate + SC3 SC2 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SC3 C1 1 0.15091E-00 0.16267E-02 ; intermediate + SC3 AC1 1 0.15091E-00 0.16267E-02 ; intermediate + SC3 SC1 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SC3 Qda 1 0.99167E-01 0.10690E-02 ; almost repulsive + SC3 SQda 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43 + SC3 Qd 1 0.99167E-01 0.10690E-02 ; almost repulsive + SC3 SQd 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43 + SC3 Qa 1 0.99167E-01 0.10690E-02 ; almost repulsive + SC3 SQa 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43 + SC3 Q0 1 0.99167E-01 0.10690E-02 ; almost repulsive + SC3 SQ0 1 0.43617E-01 0.27572E-03 ; 75almost repulsive, s=0.43 + C2 AC2 1 0.15091E-00 0.16267E-02 ; intermediate + C2 SC2 1 0.15091E-00 0.16267E-02 ; intermediate + C2 C1 1 0.15091E-00 0.16267E-02 ; intermediate + C2 AC1 1 0.15091E-00 0.16267E-02 ; intermediate + C2 SC1 1 0.15091E-00 0.16267E-02 ; intermediate + C2 Qda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + C2 SQda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + C2 Qd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + C2 SQd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + C2 Qa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + C2 SQa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + C2 Q0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + C2 SQ0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + AC2 SC2 1 0.15091E-00 0.16267E-02 ; intermediate + AC2 C1 1 0.15091E-00 0.16267E-02 ; intermediate + AC2 AC1 1 0.15091E-00 0.16267E-02 ; intermediate + AC2 SC1 1 0.15091E-00 0.16267E-02 ; intermediate + AC2 Qda 1 0.86233E-01 0.92953E-03 ; repulsive + AC2 SQda 1 0.86233E-01 0.92953E-03 ; repulsive + AC2 Qd 1 0.86233E-01 0.92953E-03 ; repulsive + AC2 SQd 1 0.86233E-01 0.92953E-03 ; repulsive + AC2 Qa 1 0.86233E-01 0.92953E-03 ; repulsive + AC2 SQa 1 0.86233E-01 0.92953E-03 ; repulsive + AC2 Q0 1 0.86233E-01 0.92953E-03 ; repulsive + AC2 SQ0 1 0.86233E-01 0.92953E-03 ; repulsive + SC2 C1 1 0.15091E-00 0.16267E-02 ; intermediate + SC2 AC1 1 0.15091E-00 0.16267E-02 ; intermediate + SC2 SC1 1 0.66375E-01 0.41957E-03 ; 75intermediate, s=0.43 + SC2 Qda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + SC2 SQda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + SC2 Qd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + SC2 SQd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + SC2 Qa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + SC2 SQa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + SC2 Q0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + SC2 SQ0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + C1 AC1 1 0.15091E-00 0.16267E-02 ; intermediate + C1 SC1 1 0.15091E-00 0.16267E-02 ; intermediate + C1 Qda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + C1 SQda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + C1 Qd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + C1 SQd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + C1 Qa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + C1 SQa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + C1 Q0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + C1 SQ0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + AC1 SC1 1 0.15091E-00 0.16267E-02 ; intermediate + AC1 Qda 1 0.86233E-01 0.92953E-03 ; repulsive + AC1 SQda 1 0.86233E-01 0.92953E-03 ; repulsive + AC1 Qd 1 0.86233E-01 0.92953E-03 ; repulsive + AC1 SQd 1 0.86233E-01 0.92953E-03 ; repulsive + AC1 Qa 1 0.86233E-01 0.92953E-03 ; repulsive + AC1 SQa 1 0.86233E-01 0.92953E-03 ; repulsive + AC1 Q0 1 0.86233E-01 0.92953E-03 ; repulsive + AC1 SQ0 1 0.86233E-01 0.92953E-03 ; repulsive + SC1 Qda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + SC1 SQda 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + SC1 Qd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + SC1 SQd 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + SC1 Qa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + SC1 SQa 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + SC1 Q0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + SC1 SQ0 1 0.45440E-00 0.25810E-01 ; super repulsive, s=0.62 + Qda SQda 1 0.24145E-00 0.26027E-02 ; supra attractive + Qda Qd 1 0.24145E-00 0.26027E-02 ; supra attractive + Qda SQd 1 0.24145E-00 0.26027E-02 ; supra attractive + Qda Qa 1 0.24145E-00 0.26027E-02 ; supra attractive + Qda SQa 1 0.24145E-00 0.26027E-02 ; supra attractive + Qda Q0 1 0.19402E-00 0.20914E-02 ; almost attractive + Qda SQ0 1 0.19402E-00 0.20914E-02 ; almost attractive + SQda Qd 1 0.24145E-00 0.26027E-02 ; supra attractive + SQda SQd 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 + SQda Qa 1 0.24145E-00 0.26027E-02 ; supra attractive + SQda SQa 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 + SQda Q0 1 0.19402E-00 0.20914E-02 ; almost attractive + SQda SQ0 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + Qd SQd 1 0.21558E-00 0.23238E-02 ; attractive + Qd Qa 1 0.24145E-00 0.26027E-02 ; supra attractive + Qd SQa 1 0.24145E-00 0.26027E-02 ; supra attractive + Qd Q0 1 0.19402E-00 0.20914E-02 ; almost attractive + Qd SQ0 1 0.19402E-00 0.20914E-02 ; almost attractive + SQd Qa 1 0.24145E-00 0.26027E-02 ; supra attractive + SQd SQa 1 0.10620E-00 0.67132E-03 ; 75supra attractive, s=0.43 + SQd Q0 1 0.19402E-00 0.20914E-02 ; almost attractive + SQd SQ0 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + Qa SQa 1 0.21558E-00 0.23238E-02 ; attractive + Qa Q0 1 0.19402E-00 0.20914E-02 ; almost attractive + Qa SQ0 1 0.19402E-00 0.20914E-02 ; almost attractive + SQa Q0 1 0.19402E-00 0.20914E-02 ; almost attractive + SQa SQ0 1 0.85338E-01 0.53946E-03 ; 75almost attractive, s=0.43 + Q0 SQ0 1 0.15091E-00 0.16267E-02 ; intermediate diff --git a/test/data/ffout.ff/out.r2b b/test/data/ffout.ff/out.r2b new file mode 100644 index 0000000..a4ac647 --- /dev/null +++ b/test/data/ffout.ff/out.r2b @@ -0,0 +1,2 @@ +; rtp residue to rtp building block table +; main N-ter C-ter 2-ter diff --git a/test/data/ffout.ff/out.rtp b/test/data/ffout.ff/out.rtp new file mode 100644 index 0000000..f5c6357 --- /dev/null +++ b/test/data/ffout.ff/out.rtp @@ -0,0 +1,31 @@ +[ bondedtypes ] + 1 1 1 1 1 1 0 0 +[ ALLA ] + [ atoms ] + C1 P3 0.000000 0 + C2 P3 0.000000 0 + C3 P3 0.000000 0 + C4 P3 0.000000 0 + C5 P2 0.000000 0 + O5 P4 0.000000 0 + [ bonds ] + C1 C2 0.22048 72722.85384 + C2 C3 0.22184 64326.39740 + C3 C4 0.21632 67918.78902 + C4 C5 0.25315 19536.67041 + C5 O5 0.20597 55319.40505 + O5 C1 0.18055 139769.28667 + [ angles ] + C1 C2 C3 1.35928 503.72847 + C2 C3 C4 2.02600 838.60152 + C3 C4 C5 1.93782 733.44785 + C4 C5 O5 1.45361 946.13124 + C5 O5 C1 2.50429 771.63346 + O5 C1 C2 1.73300 800.62808 + [ dihedrals ] + C1 C2 C3 C4 1.69535 253.69294 1 + C2 C3 C4 C5 -2.07382 125.03029 1 + C3 C4 C5 O5 2.76795 135.64448 1 + C4 C5 O5 C1 -2.21270 51.18142 1 + C5 O5 C1 C2 1.45570 59.39031 1 + O5 C1 C2 C3 -1.82618 279.84587 1 diff --git a/test/data/ffout.ff/w.itp b/test/data/ffout.ff/w.itp new file mode 100644 index 0000000..f11253e --- /dev/null +++ b/test/data/ffout.ff/w.itp @@ -0,0 +1,49 @@ +; MARTINI FORCEFIELD V2.2 +; +; SJ MARRINK (last modified: 04-12-2012 by DdJ) +; +; NOTE 1: Bead definitinions in this file have not been changed with respect to +; martini_v2.1.itp. This file is purely here for clarity sake. Differences +; between V2.1 and V2.2 are created by the martinize script and can be found +; in martini_v2.2_aminoacids.itp. +; +; please cite: +; +; D.H. de Jong, G. Singh, W.F.D. Bennet, C. Arnarez, T.A. Wassenaar, L.V. Schafer, +; X. Periole, D.P. Tieleman, S.J. Marrink. +; Improved Parameters for the Martini Coarse-Grained Protein Force Field +; J. Chem. Theory Comput., DOI: 10.1021/ct300646g + +; L. Monticelli, S. Kandasamy, X. Periole, R. Larson, D.P. Tieleman, S.J. Marrink. +; The MARTINI coarse grained force field: extension to proteins. +; J. Chem. Th. Comp., 4:819-834, 2008. +; +; S.J. Marrink, H.J. Risselada, S. Yefimov, D.P. Tieleman, A.H. de Vries. +; The MARTINI forcefield: coarse grained model for biomolecular simulations. +; JPC-B, 111:7812-7824, 2007. +; +; and (if using lipid topologies): +; +; S.J. Marrink, A.H. de Vries, A.E. Mark. +; Coarse grained model for semi-quantitative lipid simulations. +; JPC-B, 108:750-760, 2004. + +;;;;;; WATER (representing 4 H2O molecules) + +[ moleculetype ] +; molname nrexcl + W 1 + +[ atoms ] +;id type resnr residu atom cgnr charge + 1 P4 1 W W 1 0 + +;;;;;; ANTIFREEZE (prevents freezing of water) + +[ moleculetype ] +; molname nrexcl + WF 1 + +[ atoms ] +;id type resnr residu atom cgnr charge + 1 BP4 1 WF WF 1 0 diff --git a/test/data/ffout.ff/watermodels.dat b/test/data/ffout.ff/watermodels.dat new file mode 100644 index 0000000..1c7b262 --- /dev/null +++ b/test/data/ffout.ff/watermodels.dat @@ -0,0 +1,2 @@ +w W Standard MARTINI water +pw PW Polarisable MARTINI water diff --git a/test/test_pycgtool.py b/test/test_pycgtool.py index ea69dff..95d662e 100644 --- a/test/test_pycgtool.py +++ b/test/test_pycgtool.py @@ -29,7 +29,8 @@ def get_args(name, out_dir, extra: typing.Optional[typing.Mapping] = None): for key, value in extra.items(): setattr(parsed_args, key, value) - return parsed_args + # Re-validate after manual changes + return main.validate_arguments(parsed_args) class PycgtoolTest(unittest.TestCase): @@ -73,9 +74,6 @@ def test_map_only(self): topology_file=self.data_dir.joinpath('sugar_out.gro'))) def test_full(self): - base_dir = pathlib.Path(__file__).absolute().parent - data_dir = base_dir.joinpath('data') - with tempfile.TemporaryDirectory() as tmpdir: tmp_path = pathlib.Path(tmpdir) args = get_args('sugar', tmp_path) @@ -85,21 +83,18 @@ def test_full(self): self.assertTrue( util.cmp_file_whitespace_float( tmp_path.joinpath("out.itp"), - data_dir.joinpath("sugar_out.itp"), + self.data_dir.joinpath("sugar_out.itp"), rtol=0.001, verbose=True)) self.assertTrue( util.compare_trajectories( - data_dir.joinpath('sugar_out.gro'), + self.data_dir.joinpath('sugar_out.gro'), tmp_path.joinpath('out.gro'), - topology_file=data_dir.joinpath('sugar_out.gro'), + topology_file=self.data_dir.joinpath('sugar_out.gro'), rtol=0.001)) def test_full_no_traj(self): - base_dir = pathlib.Path(__file__).absolute().parent - data_dir = base_dir.joinpath('data') - with tempfile.TemporaryDirectory() as tmpdir: tmp_path = pathlib.Path(tmpdir) args = get_args('sugar', tmp_path, extra={ @@ -112,13 +107,49 @@ def test_full_no_traj(self): self.assertTrue( util.compare_trajectories( - data_dir.joinpath('sugar_out.gro'), + self.data_dir.joinpath('sugar_out.gro'), tmp_path.joinpath('out.gro'), - topology_file=data_dir.joinpath('sugar_out.gro'), + topology_file=self.data_dir.joinpath('sugar_out.gro'), rtol=0.001)) + def test_measure_only(self): + with tempfile.TemporaryDirectory() as tmpdir: + tmp_path = pathlib.Path(tmpdir) + args = get_args('sugar', tmp_path, extra={ + 'map': None, + 'xtc': None, + }) + + main.full_run(args) + + # Does not produce itp file + self.assertFalse(tmp_path.joinpath('out.itp').exists()) + + def test_forcefield(self): + with tempfile.TemporaryDirectory() as tmpdir: + tmp_path = pathlib.Path(tmpdir) + args = get_args('sugar', + tmp_path, + extra={ + 'output_forcefield': True, + }) + + main.full_run(args) + + # Does not produce itp file + self.assertFalse(tmp_path.joinpath('out.itp').exists()) + + out_ff_dir = tmp_path.joinpath('ffout.ff') + self.assertTrue(out_ff_dir.is_dir()) + + # Compare all files in ffout.ff to reference versions + for out_file in out_ff_dir.iterdir(): + ref_file = self.data_dir.joinpath(out_file) + + self.assertTrue( + util.cmp_file_whitespace_float(ref_file, out_file)) + # TODO more tests - # TODO test measure only # TODO test wrong args.end From 7ec5548aacf7af4c34206730966afbe6e249f790 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 17 Oct 2020 13:44:02 +0100 Subject: [PATCH 142/251] style: Fix lint warnings in __main__.py --- Makefile | 2 +- pycgtool/__main__.py | 11 +++++------ 2 files changed, 6 insertions(+), 7 deletions(-) diff --git a/Makefile b/Makefile index 694061d..1438501 100644 --- a/Makefile +++ b/Makefile @@ -10,7 +10,7 @@ cov: .PHONY: lint lint: # Lint using only pyflakes - checks for actual errors - poetry run prospector --strictness veryhigh --tool pyflakes + poetry run prospector --strictness veryhigh --test-warnings --tool pyflakes # Lint using range of tools, but don't fail the build if we get warnings poetry run prospector --strictness veryhigh --test-warnings --member-warnings --max-line-length 120 --zero-exit diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index 0ed6944..ab588dd 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -19,12 +19,11 @@ class ArgumentValidationError(ValueError): """Exception raised for invalid combinations of command line arguments.""" - pass def get_output_filepath(ext: str, config) -> pathlib.Path: """Get file path for an output file by extension. - + :param ext: :param config: Program arguments from argparse """ @@ -35,7 +34,7 @@ def get_output_filepath(ext: str, config) -> pathlib.Path: def measure_bonds(frame: Frame, mapping: typing.Optional[Mapping], config) -> None: """Measure bonds at the end of a run. - + :param frame: :param mapping: :param config: Program arguments from argparse @@ -69,7 +68,7 @@ def measure_bonds(frame: Frame, mapping: typing.Optional[Mapping], def mapping_loop(frame: Frame, config) -> typing.Tuple[Frame, Mapping]: """Perform mapping loop over input trajectory. - + :param frame: :param config: Program arguments from argparse """ @@ -212,9 +211,9 @@ def parse_arguments(arg_list): try: args = validate_arguments(args) - + except ArgumentValidationError as exc: - parser.error(exc.message) + parser.error(exc) return args From 1439235f3a48da84af4b3fe064e1da9b39aa71e9 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 17 Oct 2020 14:16:49 +0100 Subject: [PATCH 143/251] fix: Move bond dump files to output directory --- pycgtool/__main__.py | 2 +- pycgtool/bondset.py | 17 +++++++++++++---- 2 files changed, 14 insertions(+), 5 deletions(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index ab588dd..dcd2412 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -63,7 +63,7 @@ def measure_bonds(frame: Frame, mapping: typing.Optional[Mapping], if config.dump_measurements: logger.info("Dumping bond measurements to file") - bonds.dump_values(config.dump_n_values) + bonds.dump_values(config.dump_n_values, config.out_dir) def mapping_loop(frame: Frame, config) -> typing.Tuple[Frame, Mapping]: diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index 4c8b1db..52a25ee 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -7,6 +7,7 @@ import itertools import logging import math +import pathlib import typing import numpy as np @@ -525,11 +526,19 @@ def _get_lines_for_bond_dump(bonds, ret_lines.append((len(row) * '{:12.5f}').format(*row)) return ret_lines - def dump_values(self, target_number: int = 10000): + def dump_values(self, target_number: int = 10000, + output_dir: typing.Optional[typing.Union[pathlib.Path, str]] = None) -> None: """Output measured bond values to files for length, angles and dihedrals. :param int target_number: Approx number of sample measurements to output. If None, all samples will be output. + :param output_dir: Directory to write output files to. """ + if output_dir is None: + output_dir = '.' + + # Cast to Path type + output_dir = pathlib.Path(output_dir) + for mol in self._molecules: if mol == 'SOL': continue @@ -537,21 +546,21 @@ def dump_values(self, target_number: int = 10000): bonds = self.get_bond_lengths(mol, with_constr=True) if bonds: lines = BondSet._get_lines_for_bond_dump(bonds, target_number) - file_write_lines('{0}_length.dat'.format(mol), lines) + file_write_lines(output_dir.joinpath(f'{mol}_length.dat'), lines) bonds = self.get_bond_angles(mol) if bonds: lines = BondSet._get_lines_for_bond_dump(bonds, target_number, rad2deg=True) - file_write_lines('{0}_angle.dat'.format(mol), lines) + file_write_lines(output_dir.joinpath(f'{mol}_angle.dat'), lines) bonds = self.get_bond_dihedrals(mol) if bonds: lines = BondSet._get_lines_for_bond_dump(bonds, target_number, rad2deg=True) - file_write_lines('{0}_dihedral.dat'.format(mol), lines) + file_write_lines(output_dir.joinpath(f'{mol}_dihedral.dat'), lines) def __len__(self): return len(self._molecules) From 9e6648637b1a7b31ed974c8eb6ab2f649c6546de Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 17 Oct 2020 14:22:44 +0100 Subject: [PATCH 144/251] test: Check bond dump files against reference --- test/data/ALLA_angle_one.dat | 1 + test/data/ALLA_dihedral_one.dat | 1 + test/data/ALLA_length_one.dat | 1 + test/test_pycgtool.py | 10 ++++++++++ 4 files changed, 13 insertions(+) create mode 100644 test/data/ALLA_angle_one.dat create mode 100644 test/data/ALLA_dihedral_one.dat create mode 100644 test/data/ALLA_length_one.dat diff --git a/test/data/ALLA_angle_one.dat b/test/data/ALLA_angle_one.dat new file mode 100644 index 0000000..589edbe --- /dev/null +++ b/test/data/ALLA_angle_one.dat @@ -0,0 +1 @@ + 108.79838 113.33555 107.02243 110.19691 121.98548 110.20455 diff --git a/test/data/ALLA_dihedral_one.dat b/test/data/ALLA_dihedral_one.dat new file mode 100644 index 0000000..d65652a --- /dev/null +++ b/test/data/ALLA_dihedral_one.dat @@ -0,0 +1 @@ + -58.76278 60.68832 -51.98919 50.84542 -48.01593 47.89076 diff --git a/test/data/ALLA_length_one.dat b/test/data/ALLA_length_one.dat new file mode 100644 index 0000000..e4d87cd --- /dev/null +++ b/test/data/ALLA_length_one.dat @@ -0,0 +1 @@ + 0.15361 0.15057 0.15191 0.15219 0.14398 0.14278 diff --git a/test/test_pycgtool.py b/test/test_pycgtool.py index 95d662e..8204496 100644 --- a/test/test_pycgtool.py +++ b/test/test_pycgtool.py @@ -125,6 +125,16 @@ def test_measure_only(self): # Does not produce itp file self.assertFalse(tmp_path.joinpath('out.itp').exists()) + # Check bond dump files against reference + for bond_type in ['length', 'angle', 'dihedral']: + out_file = tmp_path.joinpath(f'ALLA_{bond_type}.dat') + self.assertTrue(out_file.exists()) + + self.assertTrue(util.cmp_file_whitespace_float( + self.data_dir.joinpath(f'ALLA_{bond_type}_one.dat'), + out_file + )) + def test_forcefield(self): with tempfile.TemporaryDirectory() as tmpdir: tmp_path = pathlib.Path(tmpdir) From ecbb32b3653f228ef7da869841074f78f87e6d71 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 18 Oct 2020 11:05:33 +0100 Subject: [PATCH 145/251] test: Bring util.py above 90% test coverage --- pycgtool/util.py | 11 +++++------ test/test_util.py | 13 +++++++++++++ 2 files changed, 18 insertions(+), 6 deletions(-) diff --git a/pycgtool/util.py b/pycgtool/util.py index ac3cb11..5b6b2c3 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -171,6 +171,7 @@ def sliding(vals: typing.Iterable): yield (prev, current, nxt) prev = current current = nxt + yield (prev, current, None) @@ -238,12 +239,10 @@ def cmp_whitespace_float(ref_lines, test_lines, rtol=0.01, verbose=False): ref_toks = ref_line.split() test_toks = test_line.split() - if len(ref_toks) != len(test_toks): - diff_lines.append((i, ref_line, test_line)) - - # Check for float comparison - for ref_tok, test_tok in zip(map(number_or_string, ref_toks), - map(number_or_string, test_toks)): + # Check for float comparison of tokens on line + for ref_tok, test_tok in itertools.zip_longest( + map(number_or_string, ref_toks), + map(number_or_string, test_toks)): if ref_tok != test_tok: try: if abs(ref_tok - test_tok) > abs(ref_tok) * rtol: diff --git a/test/test_util.py b/test/test_util.py index 97e328e..8c3b1ef 100644 --- a/test/test_util.py +++ b/test/test_util.py @@ -71,6 +71,12 @@ def test_sliding(self): for res, pair in zip(res, sliding(l)): self.assertEqual(res, pair) + def test_sliding_empty(self): + """Test that an exception is raised when trying to iterate over empty iterable.""" + with self.assertRaises(ValueError): + for _, _ in sliding([]): + pass + def test_transpose_and_sample_no_sample(self): l = [(1, 2), (3, 4), (5, 6)] l_t = [(1, 3, 5), (2, 4, 6)] @@ -104,6 +110,13 @@ def test_cmp_whitespace_float(self): test = ["8.3 1.00 -3.001 0"] self.assertTrue(cmp_whitespace_float(ref, test)) + def test_cmp_whitespace_float_diff_lengths(self): + """Test that lists of different lengths are considered different.""" + ref = ['1'] + test = ['1', '2'] + + self.assertFalse(cmp_whitespace_float(ref, test)) + def test_circular_mean(self): values = np.deg2rad(np.array([-175, 165], dtype=np.float32)) test = np.deg2rad(175.) From 5ddf3e67ad84c8f585a92625e343a82a7bc9bf75 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 18 Oct 2020 16:58:59 +0100 Subject: [PATCH 146/251] test: Increase test cover of bondset.py above 90% --- pycgtool/bondset.py | 5 +--- pycgtool/frame.py | 14 ++++++---- test/data/martini3/naphthalene.bnd | 9 +++++++ test/data/martini3/naphthalene.gro | 36 +++++++++++++------------- test/data/martini3/naphthalene_out.itp | 29 +++++++++++++++++++++ test/test_bondset.py | 22 +++++++++++++++- 6 files changed, 87 insertions(+), 28 deletions(-) create mode 100644 test/data/martini3/naphthalene.bnd create mode 100644 test/data/martini3/naphthalene_out.itp diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index 52a25ee..e3649f9 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -53,9 +53,6 @@ def __init__(self, self._func_form = func_form self.gromacs_type_id = func_form.gromacs_type_id_by_natoms(len(atoms)) - def __len__(self) -> int: - return len(self.atoms) - def __iter__(self): return iter(self.atoms) @@ -408,7 +405,7 @@ def write_bond_angle_dih(bonds, ret_lines.append("\n[ atoms ]") for i, bead in enumerate(mapping[mol], start=1): - # atnum type resnum resname atname c-group charge (mass) + # atnum type resnum resname atname c-group charge (mass) if isinstance(bead, VirtualMap): ret_lines.append(atom_template["mass"].format( i, bead.type, 1, mol, bead.name, i, bead.charge, diff --git a/pycgtool/frame.py b/pycgtool/frame.py index 8bc875b..bfd0a1c 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -139,14 +139,18 @@ def save(self, filename, **kwargs): def add_frame_to_trajectory(self) -> None: xyz = np.array([atom.coords for atom in self._topology.atoms]) + + optional_values = { + attr: None if getattr(self, attr) is None else [getattr(self, attr)] + for attr in {'time', 'unitcell_lengths', 'unitcell_angles'} + } + new_frame = mdtraj.Trajectory(xyz, topology=self._topology, - time=[self.time], - unitcell_lengths=[self.unitcell_lengths], - unitcell_angles=[self.unitcell_angles]) - + **optional_values) + if hasattr(self, '_trajectory'): self._trajectory += new_frame - + else: self._trajectory = new_frame diff --git a/test/data/martini3/naphthalene.bnd b/test/data/martini3/naphthalene.bnd new file mode 100644 index 0000000..49d7308 --- /dev/null +++ b/test/data/martini3/naphthalene.bnd @@ -0,0 +1,9 @@ +[ NAPH ] +R1 R2 ; around outside +R2 R5 +R5 R4 +R4 R1 +R1 R5 ; across diagonal + +; disabled because we use a single frame for testing +; R2 R1 R5 R4 ; dihedral along diagonal diff --git a/test/data/martini3/naphthalene.gro b/test/data/martini3/naphthalene.gro index 27fec36..c4d3655 100644 --- a/test/data/martini3/naphthalene.gro +++ b/test/data/martini3/naphthalene.gro @@ -1,21 +1,21 @@ GROup of MAchos and Cynical Suckers 18 - 1NAP C1 1 0.001 0.243 -0.000 - 1NAP H1 2 -0.052 0.337 -0.000 - 1NAP C2 3 0.141 0.242 0.000 - 1NAP H2 4 0.195 0.336 0.000 - 1NAP C3 5 0.211 0.121 0.000 - 1NAP H3 6 0.319 0.121 0.000 - 1NAP C4 7 0.141 -0.001 0.000 - 1NAP H4 8 0.197 -0.093 0.000 - 1NAP C5 9 0.001 -0.001 0.000 - 1NAP C6 10 -0.070 -0.122 0.000 - 1NAP H6 11 -0.018 -0.217 0.000 - 1NAP C7 12 -0.210 -0.122 0.000 - 1NAP H7 13 -0.264 -0.215 0.000 - 1NAP C8 14 -0.280 -0.001 0.000 - 1NAP H8 15 -0.388 -0.001 0.000 - 1NAP C9 16 -0.211 0.121 0.000 - 1NAP H9 17 -0.266 0.214 0.000 - 1NAP C10 18 -0.070 0.122 0.000 + 1NAPH C1 1 0.001 0.243 -0.000 + 1NAPH H1 2 -0.052 0.337 -0.000 + 1NAPH C2 3 0.141 0.242 0.000 + 1NAPH H2 4 0.195 0.336 0.000 + 1NAPH C3 5 0.211 0.121 0.000 + 1NAPH H3 6 0.319 0.121 0.000 + 1NAPH C4 7 0.141 -0.001 0.000 + 1NAPH H4 8 0.197 -0.093 0.000 + 1NAPH C5 9 0.001 -0.001 0.000 + 1NAPH C6 10 -0.070 -0.122 0.000 + 1NAPH H6 11 -0.018 -0.217 0.000 + 1NAPH C7 12 -0.210 -0.122 0.000 + 1NAPH H7 13 -0.264 -0.215 0.000 + 1NAPH C8 14 -0.280 -0.001 0.000 + 1NAPH H8 15 -0.388 -0.001 0.000 + 1NAPH C9 16 -0.211 0.121 0.000 + 1NAPH H9 17 -0.266 0.214 0.000 + 1NAPH C10 18 -0.070 0.122 0.000 0.00000 0.00000 0.00000 diff --git a/test/data/martini3/naphthalene_out.itp b/test/data/martini3/naphthalene_out.itp new file mode 100644 index 0000000..445f5dd --- /dev/null +++ b/test/data/martini3/naphthalene_out.itp @@ -0,0 +1,29 @@ +; +; Topology prepared automatically using PyCGTOOL +; James Graham 2016 +; University of Southampton +; https://github.com/jag1g13/pycgtool +; + +[ moleculetype ] +NAPH 1 + +[ atoms ] + 1 TC4 1 NAPH R1 1 0.000 + 2 TC4 1 NAPH R2 2 0.000 + 3 TC4 1 NAPH R3 3 0.000 0.000 + 4 TC4 1 NAPH R4 4 0.000 + 5 TC4 1 NAPH R5 5 0.000 + +[ virtual_sitesn ] + 3 1 1 2 4 5 + +[ exclusions ] +3 1 2 4 5 + +[ constraints ] + 1 2 1 0.29133 + 2 5 1 0.41260 + 5 4 1 0.29155 + 4 1 1 0.41273 + 1 5 1 0.50537 diff --git a/test/test_bondset.py b/test/test_bondset.py index e2bf3d7..08d5629 100644 --- a/test/test_bondset.py +++ b/test/test_bondset.py @@ -192,9 +192,29 @@ def test_full_itp_sugar(self): self.assertTrue(cmp_file_whitespace_float('sugar_out.itp', 'test/data/sugar_out.itp', rtol=0.005, verbose=True)) + def test_full_itp_vsites(self): + """Test full operation to output of .itp file for molecule with vsites.""" + options = DummyOptions() + options.generate_angles = False + + measure = BondSet('test/data/martini3/naphthalene.bnd', options) + frame = Frame('test/data/martini3/naphthalene.gro') + mapping = Mapping('test/data/martini3/naphthalene.map', options) + cg_frame = mapping.apply(frame) + + measure.apply(cg_frame) + measure.boltzmann_invert() + measure.write_itp('naphthalene_out.itp', mapping) + + self.assertTrue( + cmp_file_whitespace_float('naphthalene_out.itp', + 'test/data/martini3/naphthalene_out.itp', + rtol=0.005, + verbose=True)) + def test_duplicate_atoms_in_bond(self): with self.assertRaises(ValueError): - bondset = BondSet('test/data/duplicate_atoms.bnd', DummyOptions) + _ = BondSet('test/data/duplicate_atoms.bnd', DummyOptions) def test_dump_bonds(self): measure = BondSet('test/data/sugar.bnd', DummyOptions) From 4725a709d4e6b6c9a5da68ff5a68489fdf926a18 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 18 Oct 2020 17:24:06 +0100 Subject: [PATCH 147/251] docs: Add docstrings to frame.py and style fixes --- pycgtool/frame.py | 69 ++++++++++++++++++++++++++++++++++++----------- 1 file changed, 54 insertions(+), 15 deletions(-) diff --git a/pycgtool/frame.py b/pycgtool/frame.py index bfd0a1c..511926d 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -1,5 +1,4 @@ -""" -This module contains classes for storing atomic data. +"""This module contains classes for storing atomic data. The Frame class may contain multiple Residues which may each contain multiple Atoms. Both Frame and Residue are iterable. Residue is indexable with either atom numbers or names. @@ -17,6 +16,7 @@ class UnsupportedFormatException(Exception): + """Exception raised when a topology/trajectory format cannot be parsed.""" def __init__(self, msg=None): if msg is None: msg = "Topology/Trajectory format not supported by this reader" @@ -24,6 +24,7 @@ def __init__(self, msg=None): class NonMatchingSystemError(ValueError): + """Exception raised when topology and trajectory do not match.""" def __init__(self, msg=None): if msg is None: msg = "Number of atoms does not match between topology and trajectory files" @@ -31,6 +32,7 @@ def __init__(self, msg=None): class Frame: + """Load and store data from a simulation trajectory.""" def __init__(self, topology_file: typing.Optional[str] = None, trajectory_file: typing.Optional[str] = None, @@ -44,7 +46,8 @@ def __init__(self, if trajectory_file: try: - self._trajectory = mdtraj.load(trajectory_file, top=self._topology) + self._trajectory = mdtraj.load(trajectory_file, + top=self._topology) except ValueError as exc: raise NonMatchingSystemError from exc @@ -58,26 +61,34 @@ def __init__(self, raise else: + # No topology - we're probably building a CG frame self._topology = mdtraj.Topology() def _load_trajectory_frame(self, frame_number) -> None: + """Load a trajectory frame into the frame attributes.""" # Improve performance by not double indexing repeatedly - xyz_frame = self._trajectory.xyz[frame_number] + traj = self._trajectory + + xyz_frame = traj.xyz[frame_number] for atom in self._topology.atoms: atom.coords = xyz_frame[atom.index] # TODO handle non-cubic boxes try: - self.unitcell_lengths = self._trajectory.unitcell_lengths[frame_number] - self.unitcell_angles = self._trajectory.unitcell_angles[frame_number] + self.unitcell_lengths = traj.unitcell_lengths[frame_number] + self.unitcell_angles = traj.unitcell_angles[frame_number] except TypeError: self.unitcell_lengths = None self.unitcell_angles = None - self.time = self._trajectory.time[frame_number] + self.time = traj.time[frame_number] def next_frame(self) -> bool: + """Load the next trajectory frame into the frame attributes. + + :return: Loading next frame was successful? + """ try: self._load_trajectory_frame(self.frame_number + 1) @@ -89,33 +100,47 @@ def next_frame(self) -> bool: @property def residues(self): + """Residues in the frame topology.""" return self._topology.residues def residue(self, *args, **kwargs) -> mdtraj.core.topology.Residue: + """Get a residue from the frame topology by name or id.""" return self._topology.residue(*args, **kwargs) @property def atoms(self): + """Atoms in the frame topology.""" return self._topology.atoms def atom(self, *args, **kwargs) -> mdtraj.core.topology.Atom: + """Get an atom from the frame topology by name or id.""" return self._topology.atom(*args, **kwargs) @property def natoms(self) -> int: + """Number of atoms in the frame topology.""" return self._topology.n_atoms @property def numframes(self) -> int: + """Number of frames in the frame trajectory.""" # The MDTraj trajectory has the topology file as frame 0 return self._trajectory.n_frames - 1 def add_residue(self, name, - chain: typing.Optional[mdtraj.core.topology.Residue] = None, + chain: typing.Optional[ + mdtraj.core.topology.Residue] = None, **kwargs) -> mdtraj.core.topology.Residue: + """Add a residue to the frame topology. + + :param name: Name of residue + :param chain: MDTraj chain of residue + :return: New residue + """ if hasattr(self, '_trajectory'): - raise TypeError('Cannot edit residues if a trajectory has been loaded') + raise TypeError( + 'Cannot edit residues if a trajectory has been loaded') if chain is None: try: @@ -126,24 +151,38 @@ def add_residue(self, return self._topology.add_residue(name, chain, **kwargs) - def add_atom(self, name: str, - element: typing.Optional[mdtraj.element.Element], - residue: mdtraj.core.topology.Residue) -> mdtraj.core.topology.Atom: + def add_atom( + self, name: str, element: typing.Optional[mdtraj.element.Element], + residue: mdtraj.core.topology.Residue + ) -> mdtraj.core.topology.Atom: + """Add an atom or CG bead to the frame topology. + + :param name: Name of atom + :param element: MDTraj element of atom + :param residue: MDTraj residue of atom + :return: New atom + """ if hasattr(self, '_trajectory'): - raise TypeError('Cannot edit atoms if a trajectory has been loaded') + raise TypeError( + 'Cannot edit atoms if a trajectory has been loaded') return self._topology.add_atom(name, element, residue) - def save(self, filename, **kwargs): + def save(self, filename, **kwargs) -> None: + """Write trajctory to file. + + :param filename: Name of output file + """ self._trajectory.save(str(filename), **kwargs) def add_frame_to_trajectory(self) -> None: + """Add a new trajectory frame from the values stored as attributes on this frame.""" xyz = np.array([atom.coords for atom in self._topology.atoms]) optional_values = { attr: None if getattr(self, attr) is None else [getattr(self, attr)] for attr in {'time', 'unitcell_lengths', 'unitcell_angles'} - } + } # yapf: disable new_frame = mdtraj.Trajectory(xyz, topology=self._topology, From 13dc6843e98073077cb4182c9322bbe3b1d0d46c Mon Sep 17 00:00:00 2001 From: James Graham Date: Thu, 22 Oct 2020 19:45:34 +0100 Subject: [PATCH 148/251] refactor: load all traj frames into atoms at once --- pycgtool/frame.py | 29 +++++++---------------------- test/test_frame.py | 46 +++++++++++++++++++++++++++++++++------------- 2 files changed, 40 insertions(+), 35 deletions(-) diff --git a/pycgtool/frame.py b/pycgtool/frame.py index 511926d..37dc3d0 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -52,7 +52,7 @@ def __init__(self, except ValueError as exc: raise NonMatchingSystemError from exc - self._load_trajectory_frame(self.frame_number) + self._load_trajectory() except OSError as exc: if 'no loader' in str(exc): @@ -64,39 +64,24 @@ def __init__(self, # No topology - we're probably building a CG frame self._topology = mdtraj.Topology() - def _load_trajectory_frame(self, frame_number) -> None: - """Load a trajectory frame into the frame attributes.""" + def _load_trajectory(self) -> None: + """Load a trajectory into the frame attributes.""" # Improve performance by not double indexing repeatedly traj = self._trajectory - xyz_frame = traj.xyz[frame_number] for atom in self._topology.atoms: - atom.coords = xyz_frame[atom.index] + atom.coords = traj.xyz[:, atom.index] # TODO handle non-cubic boxes try: - self.unitcell_lengths = traj.unitcell_lengths[frame_number] - self.unitcell_angles = traj.unitcell_angles[frame_number] + self.unitcell_lengths = traj.unitcell_lengths + self.unitcell_angles = traj.unitcell_angles except TypeError: self.unitcell_lengths = None self.unitcell_angles = None - self.time = traj.time[frame_number] - - def next_frame(self) -> bool: - """Load the next trajectory frame into the frame attributes. - - :return: Loading next frame was successful? - """ - try: - self._load_trajectory_frame(self.frame_number + 1) - - except IndexError: - return False - - self.frame_number += 1 - return True + self.time = traj.time @property def residues(self): diff --git a/test/test_frame.py b/test/test_frame.py index fd340dd..b8a0607 100644 --- a/test/test_frame.py +++ b/test/test_frame.py @@ -33,8 +33,8 @@ def check_reference_topology(self, frame, skip_names=True): def check_reference_frame(self, frame): self.check_reference_topology(frame) - atom0_coords = np.array([0.696, 1.330, 1.211]) - box_vectors = np.array([1.89868, 1.89868, 1.89868]) + atom0_coords = np.array([[0.696, 1.330, 1.211]]) + box_vectors = np.array([[1.89868, 1.89868, 1.89868]]) np.testing.assert_allclose(atom0_coords, frame.atom(0).coords) np.testing.assert_allclose(box_vectors, frame.unitcell_lengths, @@ -43,18 +43,38 @@ def check_reference_frame(self, frame): def check_reference_trajectory(self, frame): self.check_reference_topology(frame) - atom0_coords_array = np.array([[1.176, 1.152, 1.586], - [1.122, 1.130, 1.534]]) + atom0_coords = np.array([ + [1.176 , 1.1520001 , 1.5860001 ], + [1.1220001 , 1.13 , 1.534 ], + [1.0580001 , 1.1620001 , 1.462 ], + [0.91600007, 1.276 , 1.5580001 ], + [0.73200005, 1.1240001 , 1.286 ], + [0.64000005, 1.2160001 , 1.258 ], + [0.632 , 1.312 , 1.2520001 ], + [0.606 , 1.284 , 1.246 ], + [0.582 , 1.312 , 1.1600001 ], + [0.68200004, 1.22 , 1.25 ], + [0.69600004, 1.33 , 1.21 ], + ], dtype=np.float32) # yapf: disable + + unitcell_lengths = np.array([ + [1.9052 , 1.9052 , 1.9052 ], + [1.9032527, 1.9032527, 1.9032527], + [1.9040661, 1.9040661, 1.9040661], + [1.896811 , 1.896811 , 1.896811 ], + [1.8985983, 1.8985983, 1.8985983], + [1.9033976, 1.9033976, 1.9033976], + [1.8904614, 1.8904614, 1.8904614], + [1.9013108, 1.9013108, 1.9013108], + [1.8946321, 1.8946321, 1.8946321], + [1.898091 , 1.898091 , 1.898091 ], + [1.898684 , 1.898684 , 1.898684 ], + ], dtype=np.float32) # yapf: disable - box_vectors_array = np.array([[1.9052, 1.9052, 1.9052], - [1.90325272, 1.90325272, 1.90325272]]) - - for _, (atom0_coords, box_vectors) in enumerate( - zip(atom0_coords_array, box_vectors_array)): - np.testing.assert_allclose(atom0_coords, frame.atom(0).coords) - np.testing.assert_allclose(box_vectors, frame.unitcell_lengths, - rtol=1e-4) # PDB files are f9.3 - frame.next_frame() + np.testing.assert_allclose(atom0_coords, frame.atom(0).coords) + np.testing.assert_allclose(unitcell_lengths, + frame.unitcell_lengths, + rtol=1e-4) # PDB files are f9.3 def test_frame_create(self): Frame() From af4a9f9575f1030415dcceaa45435a0d70523c8a Mon Sep 17 00:00:00 2001 From: James Graham Date: Thu, 22 Oct 2020 21:10:20 +0100 Subject: [PATCH 149/251] refactor: update mapping to act on whole traj --- pycgtool/frame.py | 20 ++++++++++++-------- pycgtool/mapping.py | 4 ++-- test/test_mapping.py | 14 +++++++------- 3 files changed, 21 insertions(+), 17 deletions(-) diff --git a/pycgtool/frame.py b/pycgtool/frame.py index 37dc3d0..24094db 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -160,21 +160,25 @@ def save(self, filename, **kwargs) -> None: """ self._trajectory.save(str(filename), **kwargs) - def add_frame_to_trajectory(self) -> None: - """Add a new trajectory frame from the values stored as attributes on this frame.""" + def build_trajectory(self) -> None: + """Build an MDTraj trajectory from atom coordinates and the values stored as attributes on this frame.""" xyz = np.array([atom.coords for atom in self._topology.atoms]) + # We currently have axes: 0 - each atom, 1 - timestep, 2 - xyz coords + # Need to convert to axes: 0 - timestep, 1 - each atom, 2 - xyz coords + xyz = xyz.swapaxes(0, 1) + optional_values = { - attr: None if getattr(self, attr) is None else [getattr(self, attr)] + attr: getattr(self, attr, None) for attr in {'time', 'unitcell_lengths', 'unitcell_angles'} } # yapf: disable - new_frame = mdtraj.Trajectory(xyz, - topology=self._topology, - **optional_values) + new_trajectory = mdtraj.Trajectory(xyz, + topology=self._topology, + **optional_values) if hasattr(self, '_trajectory'): - self._trajectory += new_frame + self._trajectory += new_trajectory else: - self._trajectory = new_frame + self._trajectory = new_trajectory diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index 1197d50..166e734 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -417,7 +417,7 @@ def apply(self, frame: Frame, cg_frame: typing.Optional[Frame] = None): bmap.weights, unitcell_lengths) - cg_frame.add_frame_to_trajectory() + cg_frame.build_trajectory() return cg_frame @@ -437,7 +437,7 @@ def calc_coords_weight(ref_coords, coords, weights, box=None): vectors -= box * np.rint(vectors / box) # Reshape weights array to match atom positions - weights_t = weights[np.newaxis].T + weights_t = weights[np.newaxis, np.newaxis].T result = np.sum(weights_t * vectors, axis=0) result += ref_coords return result diff --git a/test/test_mapping.py b/test/test_mapping.py index fa1d6ca..d6f987b 100644 --- a/test/test_mapping.py +++ b/test/test_mapping.py @@ -110,7 +110,7 @@ def test_mapping_weights_geom(self): mapping = Mapping("test/data/two.map", DummyOptions) cg_frame = mapping.apply(frame) - np.testing.assert_allclose(np.array([1.5, 1.5, 1.5]), + np.testing.assert_allclose(np.array([[1.5, 1.5, 1.5]]), cg_frame.residue(0).atom(0).coords) def test_virtual_mapping_weights_geom(self): @@ -119,7 +119,7 @@ def test_virtual_mapping_weights_geom(self): mapping = Mapping("test/data/martini3/four.map", DummyOptions) cg_frame = mapping.apply(frame) - np.testing.assert_allclose(np.array([2.5, 2.5, 2.5]), + np.testing.assert_allclose(np.array([[2.5, 2.5, 2.5]]), cg_frame.residue(0).atom(2).coords) def test_mapping_weights_mass(self): @@ -130,7 +130,7 @@ def test_mapping_weights_mass(self): mapping = Mapping("test/data/two.map", options, itp_filename="test/data/two.itp") cg_frame = mapping.apply(frame) - np.testing.assert_allclose(np.array([2., 2., 2.]), + np.testing.assert_allclose(np.array([[2., 2., 2.]]), cg_frame.residue(0).atom(0).coords) def test_virtual_mapping_weights_mass(self): @@ -141,7 +141,7 @@ def test_virtual_mapping_weights_mass(self): mapping = Mapping("test/data/martini3/four.map", options, itp_filename="test/data/martini3/four.itp") cg_frame = mapping.apply(frame) - np.testing.assert_allclose(np.array([3.0, 3.0, 3.0]), + np.testing.assert_allclose(np.array([[3.0, 3.0, 3.0]]), cg_frame.residue(0).atom(2).coords) def test_mapping_weights_guess_mass(self): @@ -152,7 +152,7 @@ def test_mapping_weights_guess_mass(self): mapping = Mapping("test/data/two.map", options) cg_frame = mapping.apply(frame) - np.testing.assert_allclose(np.array([1.922575, 1.922575, 1.922575], dtype=np.float32), + np.testing.assert_allclose(np.array([[1.922575, 1.922575, 1.922575]], dtype=np.float32), cg_frame.residue(0).atom(0).coords, rtol=0.01) def test_virtual_mapping_weights_guess_mass(self): @@ -163,7 +163,7 @@ def test_virtual_mapping_weights_guess_mass(self): mapping = Mapping("test/data/martini3/four.map", options) cg_frame = mapping.apply(frame) - np.testing.assert_allclose(np.array([2.83337, 2.83337, 2.83337], dtype=np.float32), + np.testing.assert_allclose(np.array([[2.83337, 2.83337, 2.83337]], dtype=np.float32), cg_frame.residue(0).atom(2).coords, rtol=0.01) def test_mapping_weights_first(self): @@ -174,7 +174,7 @@ def test_mapping_weights_first(self): mapping = Mapping("test/data/two.map", options, itp_filename="test/data/two.itp") cg_frame = mapping.apply(frame) - np.testing.assert_allclose(np.array([1., 1., 1.]), + np.testing.assert_allclose(np.array([[1., 1., 1.]]), cg_frame.residue(0).atom(0).coords) def test_mapping_itp_multi(self): From e1186ebec017543af1c41aaf434cf98ca49bda69 Mon Sep 17 00:00:00 2001 From: James Graham Date: Thu, 22 Oct 2020 22:18:31 +0100 Subject: [PATCH 150/251] refactor: link remaining parts for whole traj --- pycgtool/__main__.py | 22 +++---------------- pycgtool/frame.py | 50 +++++++++++++++++++++++++++++++++++++------- pycgtool/mapping.py | 1 - test/test_bondset.py | 15 +++---------- 4 files changed, 49 insertions(+), 39 deletions(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index dcd2412..bdef110 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -7,8 +7,6 @@ import sys import typing -import tqdm - from .frame import Frame from .mapping import Mapping from .bondset import BondSet @@ -76,15 +74,7 @@ def mapping_loop(frame: Frame, config) -> typing.Tuple[Frame, Mapping]: mapping = Mapping(config.map, config, itp_filename=config.itp) cg_frame = mapping.apply(frame) - cg_frame.save(get_output_filepath('gro', config)) - - logger.info("Beginning analysis of %d frames", config.end - config.begin) - - if config.xtc: - # Main loop - perform mapping on every frame in trajectory - for _ in tqdm.trange(config.begin, config.end): - frame.next_frame() - mapping.apply(frame, cg_frame=cg_frame) + cg_frame.save(get_output_filepath('gro', config), frame_number=0) return cg_frame, mapping @@ -99,14 +89,8 @@ def full_run(config): frame = Frame( topology_file=config.gro, trajectory_file=config.xtc, # May be None - frame_start=config.begin) - - try: - config.end = min(config.end, frame.numframes) - - except TypeError: - # Value of args.end was None - config.end = frame.numframes + frame_start=config.begin, + frame_end=config.end) if config.map: cg_frame, mapping = mapping_loop(frame, config) diff --git a/pycgtool/frame.py b/pycgtool/frame.py index 24094db..1810386 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -36,9 +36,15 @@ class Frame: def __init__(self, topology_file: typing.Optional[str] = None, trajectory_file: typing.Optional[str] = None, - frame_start: int = 0): - self.frame_number = frame_start - + frame_start: int = 0, + frame_end: typing.Optional[int] = None): + """Load a simulation trajectory. + + :param topology_file: File containing system topology + :param trajectory_file: File containing simulation trajectory + :param frame_start: First frame of trajectory to use + :param frame_end: Last frame of trajectory to use + """ if topology_file: try: self._trajectory = mdtraj.load(topology_file) @@ -46,8 +52,11 @@ def __init__(self, if trajectory_file: try: - self._trajectory = mdtraj.load(trajectory_file, - top=self._topology) + self._trajectory = mdtraj.load( + trajectory_file, + top=self._topology) + + self._slice_trajectory(frame_start, frame_end) except ValueError as exc: raise NonMatchingSystemError from exc @@ -64,6 +73,26 @@ def __init__(self, # No topology - we're probably building a CG frame self._topology = mdtraj.Topology() + def _slice_trajectory( + self, + frame_start: int = 0, + frame_end: typing.Optional[int] = None) -> mdtraj.Trajectory: + """Slice input simulation trajectory to a subset of frames. + + :param frame_start: First frame of trajectory to use + :param frame_end: Last frame of trajectory to use + """ + traj = self._trajectory + + if frame_start != 0: + if frame_end is not None: + traj = traj[frame_start:frame_end] + + else: + traj = traj[frame_start:] + + return traj + def _load_trajectory(self) -> None: """Load a trajectory into the frame attributes.""" # Improve performance by not double indexing repeatedly @@ -153,12 +182,19 @@ def add_atom( return self._topology.add_atom(name, element, residue) - def save(self, filename, **kwargs) -> None: + def save(self, + filename: str, + frame_number: typing.Optional[int] = None, + **kwargs) -> None: """Write trajctory to file. :param filename: Name of output file """ - self._trajectory.save(str(filename), **kwargs) + traj = self._trajectory + if frame_number is not None: + traj = traj.slice(frame_number) + + traj.save(str(filename), **kwargs) def build_trajectory(self) -> None: """Build an MDTraj trajectory from atom coordinates and the values stored as attributes on this frame.""" diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index 166e734..7046654 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -378,7 +378,6 @@ def apply(self, frame: Frame, cg_frame: typing.Optional[Frame] = None): # Frame needs initialising cg_frame = self._cg_frame_setup(frame.residues) - cg_frame.frame_number = frame.frame_number cg_frame.time = frame.time cg_frame.unitcell_lengths = frame.unitcell_lengths cg_frame.unitcell_angles = frame.unitcell_angles diff --git a/test/test_bondset.py b/test/test_bondset.py index 08d5629..430559f 100644 --- a/test/test_bondset.py +++ b/test/test_bondset.py @@ -104,8 +104,6 @@ def test_bondset_boltzmann_invert(self): mapping = Mapping('test/data/sugar.map', DummyOptions) cg_frame = mapping.apply(frame) - while frame.next_frame(): - cg_frame = mapping.apply(frame, cg_frame=cg_frame) measure.apply(cg_frame) measure.boltzmann_invert() @@ -121,8 +119,6 @@ class DefaultOptions(DummyOptions): mapping = Mapping('test/data/sugar.map', DefaultOptions) cg_frame = mapping.apply(frame) - while frame.next_frame(): - cg_frame = mapping.apply(frame, cg_frame=cg_frame) measure.apply(cg_frame) measure.boltzmann_invert() @@ -140,8 +136,6 @@ class FuncFormOptions(DummyOptions): mapping = Mapping('test/data/sugar.map', DummyOptions) cg_frame = mapping.apply(frame) - while frame.next_frame(): - cg_frame = mapping.apply(frame, cg_frame=cg_frame) measure.apply(cg_frame) measure.boltzmann_invert() @@ -180,10 +174,8 @@ def test_full_itp_sugar(self): measure = BondSet('test/data/sugar.bnd', DummyOptions) frame = Frame('test/data/sugar.gro', 'test/data/sugar.xtc') mapping = Mapping('test/data/sugar.map', DummyOptions) - cg_frame = mapping.apply(frame) - while frame.next_frame(): - cg_frame = mapping.apply(frame, cg_frame=cg_frame) + cg_frame = mapping.apply(frame) measure.apply(cg_frame) measure.boltzmann_invert() @@ -200,6 +192,7 @@ def test_full_itp_vsites(self): measure = BondSet('test/data/martini3/naphthalene.bnd', options) frame = Frame('test/data/martini3/naphthalene.gro') mapping = Mapping('test/data/martini3/naphthalene.map', options) + cg_frame = mapping.apply(frame) measure.apply(cg_frame) @@ -220,10 +213,8 @@ def test_dump_bonds(self): measure = BondSet('test/data/sugar.bnd', DummyOptions) frame = Frame('test/data/sugar.gro', 'test/data/sugar.xtc') mapping = Mapping('test/data/sugar.map', DummyOptions) - cg_frame = mapping.apply(frame) - while frame.next_frame(): - cg_frame = mapping.apply(frame, cg_frame=cg_frame) + cg_frame = mapping.apply(frame) measure.apply(cg_frame) measure.boltzmann_invert() From d02cd3485cd474cf539a7e628dddfc4eaa953e51 Mon Sep 17 00:00:00 2001 From: James Graham Date: Thu, 22 Oct 2020 22:34:41 +0100 Subject: [PATCH 151/251] fix: fix count of frames in trajectory --- pycgtool/frame.py | 7 +++---- test/test_frame.py | 2 +- 2 files changed, 4 insertions(+), 5 deletions(-) diff --git a/pycgtool/frame.py b/pycgtool/frame.py index 1810386..6af7f2e 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -136,10 +136,9 @@ def natoms(self) -> int: return self._topology.n_atoms @property - def numframes(self) -> int: - """Number of frames in the frame trajectory.""" - # The MDTraj trajectory has the topology file as frame 0 - return self._trajectory.n_frames - 1 + def n_frames(self) -> int: + """Number of frames in the trajectory.""" + return self._trajectory.n_frames def add_residue(self, name, diff --git a/test/test_frame.py b/test/test_frame.py index b8a0607..9cc64a9 100644 --- a/test/test_frame.py +++ b/test/test_frame.py @@ -112,7 +112,7 @@ def test_frame_output_gro(self): def test_frame_read_xtc_numframes(self): frame = Frame('test/data/water.gro', 'test/data/water.xtc') - self.assertEqual(10, frame.numframes) + self.assertEqual(11, frame.n_frames) def test_frame_read_xtc(self): frame = Frame('test/data/water.gro', 'test/data/water.xtc') From 717c22723c4b5857f5e4a2bd7f956ecafb3258d3 Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 27 Oct 2020 21:28:33 +0000 Subject: [PATCH 152/251] fix: avoid warnings with unnecessary topology file --- pycgtool/util.py | 34 ++++++++++++++++++++++++---------- test/test_pycgtool.py | 2 -- test/test_util.py | 6 ++---- 3 files changed, 26 insertions(+), 16 deletions(-) diff --git a/pycgtool/util.py b/pycgtool/util.py index 5b6b2c3..82aff29 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -1,6 +1,4 @@ -""" -This module contains some general purpose utility functions used in PyCGTOOL. -""" +"""This module contains some general purpose utility functions used in PyCGTOOL.""" import filecmp import functools @@ -293,21 +291,37 @@ def any_starts_with(iterable: typing.Iterable, char: str) -> bool: return any(map(recurse, iterable)) -def compare_trajectories(*trajectory_files: typing.Iterable[typing.Union[ - str, pathlib.Path]], - topology_file: typing.Union[str, pathlib.Path], - rtol: float = 0.001) -> bool: +def load_optional_topology( + trajfile: typing.Union[str, pathlib.Path], + topfile: typing.Optional[typing.Union[str, pathlib.Path]] = None +) -> mdtraj.Trajectory: + """Load an MDTraj trajectory with or without a separate topology file. + + :param trajfile: Trajectory file + :param topfile: Corresponding topology file + :return: MDTraj trajectory + """ + if topfile is None: + return mdtraj.load(str(trajfile)) + + return mdtraj.load(str(trajfile), top=str(topfile)) + + +def compare_trajectories( + *trajectory_files: typing.Iterable[typing.Union[str, pathlib.Path]], + topology_file: typing.Optional[typing.Union[str, pathlib.Path]] = None, + rtol: float = 0.001) -> bool: """Compare multiple trajectory files for equality. - + :param trajectory_files: Paths of trajectory file to compare :param topology_file: Topology file path :param coords_only: Only compare coordinates from trajectory - e.g. not box size """ - ref_traj = mdtraj.load(str(trajectory_files[0]), top=str(topology_file)) + ref_traj = load_optional_topology(trajectory_files[0], topology_file) for traj_file in trajectory_files[1:]: try: - traj = mdtraj.load(str(traj_file), top=str(topology_file)) + traj = load_optional_topology(traj_file, topology_file) except ValueError as exc: raise ValueError('Topology does not match') from exc diff --git a/test/test_pycgtool.py b/test/test_pycgtool.py index 8204496..a2b9813 100644 --- a/test/test_pycgtool.py +++ b/test/test_pycgtool.py @@ -91,7 +91,6 @@ def test_full(self): util.compare_trajectories( self.data_dir.joinpath('sugar_out.gro'), tmp_path.joinpath('out.gro'), - topology_file=self.data_dir.joinpath('sugar_out.gro'), rtol=0.001)) def test_full_no_traj(self): @@ -109,7 +108,6 @@ def test_full_no_traj(self): util.compare_trajectories( self.data_dir.joinpath('sugar_out.gro'), tmp_path.joinpath('out.gro'), - topology_file=self.data_dir.joinpath('sugar_out.gro'), rtol=0.001)) def test_measure_only(self): diff --git a/test/test_util.py b/test/test_util.py index 8c3b1ef..7e5cbc7 100644 --- a/test/test_util.py +++ b/test/test_util.py @@ -172,16 +172,14 @@ class CompareTrajectoryTest(unittest.TestCase): def test_compare_trajectory_single(self): self.assertTrue(util.compare_trajectories( 'test/data/sugar.gro', - 'test/data/sugar.gro', - topology_file='test/data/sugar.gro' + 'test/data/sugar.gro' )) def test_compare_trajectory_single_false(self): with self.assertRaises(ValueError): util.compare_trajectories( 'test/data/sugar.gro', - 'test/data/water.gro', - topology_file='test/data/sugar.gro' + 'test/data/water.gro' ) def test_compare_trajectory(self): From 28323a1a7c39a4d29c8d41a6ba4923edec81122d Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 27 Oct 2020 21:54:41 +0000 Subject: [PATCH 153/251] ci: add python 3.9 and macos to ci matrix --- .github/workflows/python-package.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index e915b6f..52b6670 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -12,10 +12,10 @@ on: jobs: build: - runs-on: ubuntu-latest strategy: matrix: - python-version: [3.6, 3.7, 3.8] + python-version: [3.6, 3.7, 3.8, 3.9] + runs-on: [ubuntu-latest, macos-latest] steps: - uses: actions/checkout@v2 From 4551eb5c46d70c9dadbc1397150705a1bd726b82 Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 27 Oct 2020 22:00:39 +0000 Subject: [PATCH 154/251] fix: attempt fix to ci config --- .github/workflows/python-package.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index 52b6670..9566b54 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -11,11 +11,12 @@ on: jobs: build: + runs-on: ${{ matrix.os }} strategy: matrix: python-version: [3.6, 3.7, 3.8, 3.9] - runs-on: [ubuntu-latest, macos-latest] + os: [ubuntu-latest, macos-latest] steps: - uses: actions/checkout@v2 From 34991687a7fc90508e5c47eaa953582dd3f57ca2 Mon Sep 17 00:00:00 2001 From: James Graham Date: Wed, 28 Oct 2020 19:31:54 +0000 Subject: [PATCH 155/251] ci: disable fail-fast so we can test new config --- .github/workflows/python-package.yml | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index 9566b54..3e21e85 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -11,13 +11,14 @@ on: jobs: build: - runs-on: ${{ matrix.os }} - strategy: + fail-fast: false matrix: python-version: [3.6, 3.7, 3.8, 3.9] os: [ubuntu-latest, macos-latest] + runs-on: ${{ matrix.os }} + steps: - uses: actions/checkout@v2 From 23bb52b95737fae384d817cec2580d08bf8e8180 Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 2 Nov 2020 19:46:55 +0000 Subject: [PATCH 156/251] test: avoid creating test files in current dir --- .gitignore | 1 + pycgtool/frame.py | 18 ++++++++++-------- test/test_bondset.py | 44 +++++++++++++++++++++++++++++++++----------- test/test_frame.py | 38 +++++++++++++++++++++++++++++++------- 4 files changed, 75 insertions(+), 26 deletions(-) diff --git a/.gitignore b/.gitignore index 5ad6c26..6f36e7c 100644 --- a/.gitignore +++ b/.gitignore @@ -15,6 +15,7 @@ # Development and Testing .cache .coverage +.python-version /cover/ /dist/ /docs/build/ diff --git a/pycgtool/frame.py b/pycgtool/frame.py index 6af7f2e..d3bfe79 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -5,6 +5,7 @@ """ import logging +import pathlib import typing import mdtraj @@ -34,8 +35,10 @@ def __init__(self, msg=None): class Frame: """Load and store data from a simulation trajectory.""" def __init__(self, - topology_file: typing.Optional[str] = None, - trajectory_file: typing.Optional[str] = None, + topology_file: typing.Optional[typing.Union[pathlib.Path, + str]] = None, + trajectory_file: typing.Optional[typing.Union[pathlib.Path, + str]] = None, frame_start: int = 0, frame_end: typing.Optional[int] = None): """Load a simulation trajectory. @@ -45,16 +48,15 @@ def __init__(self, :param frame_start: First frame of trajectory to use :param frame_end: Last frame of trajectory to use """ - if topology_file: + if topology_file is not None: try: - self._trajectory = mdtraj.load(topology_file) + self._trajectory = mdtraj.load(str(topology_file)) self._topology = self._trajectory.topology - if trajectory_file: + if trajectory_file is not None: try: - self._trajectory = mdtraj.load( - trajectory_file, - top=self._topology) + self._trajectory = mdtraj.load(str(trajectory_file), + top=self._topology) self._slice_trajectory(frame_start, frame_end) diff --git a/test/test_bondset.py b/test/test_bondset.py index 430559f..aa34785 100644 --- a/test/test_bondset.py +++ b/test/test_bondset.py @@ -2,6 +2,8 @@ import math import os +import pathlib +import tempfile from pycgtool.bondset import BondSet from pycgtool.frame import Frame @@ -31,6 +33,9 @@ def __iter__(self): # TODO add setup and teardown to put all files in a tmp directory class BondSetTest(unittest.TestCase): + base_dir = pathlib.Path(__file__).absolute().parent + data_dir = base_dir.joinpath('data') + # Columns are: eqm value, standard fc, MARTINI defaults fc invert_test_ref_data = [ ( 0.220474419132, 72658.18163, 1250), @@ -179,10 +184,18 @@ def test_full_itp_sugar(self): measure.apply(cg_frame) measure.boltzmann_invert() - measure.write_itp('sugar_out.itp', mapping) - self.assertTrue(cmp_file_whitespace_float('sugar_out.itp', 'test/data/sugar_out.itp', - rtol=0.005, verbose=True)) + with tempfile.TemporaryDirectory() as tmpdir: + tmp_path = pathlib.Path(tmpdir) + + measure.write_itp(tmp_path.joinpath('sugar_out.itp'), mapping) + + self.assertTrue( + cmp_file_whitespace_float( + tmp_path.joinpath('sugar_out.itp'), + self.data_dir.joinpath('sugar_out.itp'), + rtol=0.005, + verbose=True)) def test_full_itp_vsites(self): """Test full operation to output of .itp file for molecule with vsites.""" @@ -197,13 +210,18 @@ def test_full_itp_vsites(self): measure.apply(cg_frame) measure.boltzmann_invert() - measure.write_itp('naphthalene_out.itp', mapping) - self.assertTrue( - cmp_file_whitespace_float('naphthalene_out.itp', - 'test/data/martini3/naphthalene_out.itp', - rtol=0.005, - verbose=True)) + with tempfile.TemporaryDirectory() as tmpdir: + tmp_path = pathlib.Path(tmpdir) + measure.write_itp(tmp_path.joinpath('naphthalene_out.itp'), + mapping) + + self.assertTrue( + cmp_file_whitespace_float( + tmp_path.joinpath('naphthalene_out.itp'), + self.data_dir.joinpath('martini3/naphthalene_out.itp'), + rtol=0.005, + verbose=True)) def test_duplicate_atoms_in_bond(self): with self.assertRaises(ValueError): @@ -220,10 +238,14 @@ def test_dump_bonds(self): measure.boltzmann_invert() measure.dump_values() + data_dir = pathlib.Path('test/data') filenames = ('ALLA_length.dat', 'ALLA_angle.dat', 'ALLA_dihedral.dat') for filename in filenames: - self.assertTrue(cmp_file_whitespace_float(os.path.join('test/data', filename), filename, - rtol=0.008, verbose=True)) + self.assertTrue( + cmp_file_whitespace_float(data_dir.joinpath(filename), + filename, + rtol=0.008, + verbose=True)) os.remove(filename) def test_get_lines_for_bond_dump(self): diff --git a/test/test_frame.py b/test/test_frame.py index 9cc64a9..0b07366 100644 --- a/test/test_frame.py +++ b/test/test_frame.py @@ -1,11 +1,14 @@ import filecmp import os +import pathlib import unittest +import tempfile import numpy as np from pycgtool.frame import NonMatchingSystemError, UnsupportedFormatException from pycgtool.frame import Frame +from pycgtool import util def try_remove(filename) -> None: @@ -18,6 +21,9 @@ def try_remove(filename) -> None: # TODO add ITP parsing tests class FrameTest(unittest.TestCase): + base_dir = pathlib.Path(__file__).absolute().parent + data_dir = base_dir.joinpath('data') + def check_reference_topology(self, frame, skip_names=True): self.assertEqual(663, frame.natoms) @@ -105,10 +111,14 @@ def test_frame_any_read_unsupported(self): def test_frame_output_gro(self): frame = Frame('test/data/water.gro') - frame.save('water-out.gro') - self.assertTrue(filecmp.cmp('test/data/water.gro', 'water-out.gro')) - try_remove('water-out.gro') + with tempfile.TemporaryDirectory() as tmpdir: + tmp_path = pathlib.Path(tmpdir) + + frame.save(tmp_path.joinpath('water-out.gro')) + self.assertTrue( + filecmp.cmp(self.data_dir.joinpath('water.gro'), + tmp_path.joinpath('water-out.gro'))) def test_frame_read_xtc_numframes(self): frame = Frame('test/data/water.gro', 'test/data/water.xtc') @@ -119,11 +129,25 @@ def test_frame_read_xtc(self): self.check_reference_trajectory(frame) - def test_frame_write_xtc(self): - try_remove('water_test2.xtc') + def test_frame_accept_path(self): + """Test that Frame accepts :class:`pathlib.Path` arguments.""" + _ = Frame(self.data_dir.joinpath('water.gro'), + self.data_dir.joinpath('water.xtc')) - frame = Frame('test/data/water.gro', 'test/data/water.xtc') - frame.save('water_test2.xtc') + def test_frame_write_xtc(self): + """Test that :class:`Frame` can save a trajectory file.""" + frame = Frame(self.data_dir.joinpath('water.gro'), + self.data_dir.joinpath('water.xtc')) + + with tempfile.TemporaryDirectory() as tmpdir: + tmp_path = pathlib.Path(tmpdir) + + frame.save(tmp_path.joinpath('water.xtc')) + self.assertTrue( + util.compare_trajectories( + self.data_dir.joinpath('water.xtc'), + tmp_path.joinpath('water.xtc'), + topology_file=self.data_dir.joinpath('water.gro'))) def test_raise_nonmatching_system_mdtraj(self): with self.assertRaises(NonMatchingSystemError): From 9c0e31799dbb9a30e1587157cade9661abe71f5b Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 2 Nov 2020 19:47:58 +0000 Subject: [PATCH 157/251] ci: use macos-11.0 build os for ci --- .github/workflows/python-package.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index 3e21e85..e957fc3 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -15,7 +15,7 @@ jobs: fail-fast: false matrix: python-version: [3.6, 3.7, 3.8, 3.9] - os: [ubuntu-latest, macos-latest] + os: [ubuntu-latest, macos-11.0] runs-on: ${{ matrix.os }} @@ -44,7 +44,7 @@ jobs: run: | python -m pip install --upgrade pip pip install poetry wheel - poetry install --no-root --extras docs --extras test + poetry install --extras docs --extras test - name: Test with pytest run: | From 0b980267049fa9c317195e1069f52fbcfe1e12de Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 2 Nov 2020 20:04:19 +0000 Subject: [PATCH 158/251] ci: try caching venv dir --- .github/workflows/python-package.yml | 25 +++++++++++++------------ 1 file changed, 13 insertions(+), 12 deletions(-) diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index e957fc3..18029da 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -27,24 +27,25 @@ jobs: with: python-version: ${{ matrix.python-version }} - - name: Get pip cache dir - id: pip-cache + - name: Install pre-install dependencies run: | - echo "::set-output name=dir::$(pip cache dir)" + python -m pip install --upgrade pip + pip install poetry wheel + + - name: Get venv dir + id: venv-cache + run: | + echo "::set-output name=dir::$(poetry env info -p)" - - name: pip cache + - name: Cache venv uses: actions/cache@v2 with: - path: ${{ steps.pip-cache.outputs.dir }} - key: ${{ runner.os }}-pip-${{ hashFiles('pyproject.toml') }} - restore-keys: | - ${{ runner.os }}-pip- + path: ${{ steps.venv-cache.outputs.dir }} + key: ${{ matrix.os }}-${{ matrix.python-version }}-venv-${{ hashFiles('poetry.lock') }} - - name: Install dependencies + - name: Install project dependencies run: | - python -m pip install --upgrade pip - pip install poetry wheel - poetry install --extras docs --extras test + poetry install --no-root --extras docs --extras test - name: Test with pytest run: | From 5bb4203a7af45138e5986fb460872fe550266cd4 Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 2 Nov 2020 20:15:35 +0000 Subject: [PATCH 159/251] ci: set venv cache location --- .github/workflows/python-package.yml | 8 ++------ 1 file changed, 2 insertions(+), 6 deletions(-) diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index 18029da..aaa5e0a 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -31,16 +31,12 @@ jobs: run: | python -m pip install --upgrade pip pip install poetry wheel - - - name: Get venv dir - id: venv-cache - run: | - echo "::set-output name=dir::$(poetry env info -p)" + poetry config virtualenvs.in-project true - name: Cache venv uses: actions/cache@v2 with: - path: ${{ steps.venv-cache.outputs.dir }} + path: .venv key: ${{ matrix.os }}-${{ matrix.python-version }}-venv-${{ hashFiles('poetry.lock') }} - name: Install project dependencies From 080bca703aa24806d35d99dbd4f6635ad806c57f Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 2 Nov 2020 20:40:56 +0000 Subject: [PATCH 160/251] ci: drop py3.9 and add package build step --- .github/workflows/python-package.yml | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index aaa5e0a..37cf4a2 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -14,7 +14,7 @@ jobs: strategy: fail-fast: false matrix: - python-version: [3.6, 3.7, 3.8, 3.9] + python-version: [3.6, 3.7, 3.8] os: [ubuntu-latest, macos-11.0] runs-on: ${{ matrix.os }} @@ -58,3 +58,7 @@ jobs: - name: Check that test coverage is above 80% run: | poetry run coverage report --fail-under=80 + + - name: Test that distributable package builds + run: | + poetry build From 96fa6b96a99f699fb375a8258c959e9573f8375a Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 8 Nov 2020 18:29:04 +0000 Subject: [PATCH 161/251] docs: add note to README about MDTraj on macOS --- README.md | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/README.md b/README.md index 978c28a..1061353 100644 --- a/README.md +++ b/README.md @@ -35,6 +35,13 @@ PyCGTOOL requires Python 3.6 or higher and may be installed using pip: pip install pycgtool ``` +### MDTraj on macOS + +On some macOS builds, with some versions of the Clang compiler, MDTraj fails to load GROMACS XTC simulation trajectories. +If you encounter this issue, try using Conda to install MDTraj. + +For more information see this issue: [MDTraj/#1572](https://github.com/mdtraj/mdtraj/issues/1572). + ## Usage Input to PyCGTOOL is GROMACS GRO and XTC files, along with two custom files: MAP and BND. These files provide the atomistic-to-CG mapping and bonded topology respectively. Example files are present in the [test/data](https://github.com/jag1g13/pycgtool/tree/master/test/data) directory. The format of these files is described in the [full documentation](https://pycgtool.readthedocs.io/en/master/index.html). From 55798cd8a7c1a4f299f172fbfe9baece7a7bae5c Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 22 Nov 2020 16:36:36 +0000 Subject: [PATCH 162/251] docs: update readme to reflect fixed MDTraj bug --- README.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 1061353..774ca17 100644 --- a/README.md +++ b/README.md @@ -37,10 +37,10 @@ pip install pycgtool ### MDTraj on macOS -On some macOS builds, with some versions of the Clang compiler, MDTraj fails to load GROMACS XTC simulation trajectories. -If you encounter this issue, try using Conda to install MDTraj. +On some versions macOS, with some versions of the Clang compiler, MDTraj may fail to load GROMACS XTC simulation trajectories. +If you encounter this issue, make sure you have the latest version of MDTraj. -For more information see this issue: [MDTraj/#1572](https://github.com/mdtraj/mdtraj/issues/1572). +For more information see [MDTraj/#1572](https://github.com/mdtraj/mdtraj/issues/1572). ## Usage From 81c6efcfcd8b286bf6019859df88c110a7bd4dd7 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 22 Nov 2020 18:27:27 +0000 Subject: [PATCH 163/251] refactor: rename top and traj inputs --- pycgtool/__main__.py | 22 ++++++++++++---------- test/test_pycgtool.py | 21 ++++++++++++--------- 2 files changed, 24 insertions(+), 19 deletions(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index bdef110..11dde8a 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -42,7 +42,7 @@ def measure_bonds(frame: Frame, mapping: typing.Optional[Mapping], logger.info("Bond measurements will be made") bonds.apply(frame) - if config.map and config.xtc: + if config.map and config.trajectory: # Only perform Boltzmann Inversion if we have a mapping and a trajectory. # Otherwise we get infinite force constants. logger.info("Beginning Boltzmann Inversion") @@ -87,8 +87,8 @@ def full_run(config): :param config: Program arguments from argparse """ frame = Frame( - topology_file=config.gro, - trajectory_file=config.xtc, # May be None + topology_file=config.topology, + trajectory_file=config.trajectory, # May be None frame_start=config.begin, frame_end=config.end) @@ -110,18 +110,20 @@ def full_run(config): def parse_arguments(arg_list): parser = argparse.ArgumentParser( formatter_class=argparse.ArgumentDefaultsHelpFormatter, - description="Perform coarse-grain mapping of atomistic trajectory") + description= + "Generate coarse-grained molecular dynamics models from atomistic trajectories." + ) # yapf: disable # Input files input_files = parser.add_argument_group("input files") - input_files.add_argument('-g', '--gro', type=str, required=True, - help="GROMACS GRO file") + input_files.add_argument('topology', type=str, + help="AA simulation topology - e.g. PDB, GRO, etc.") + input_files.add_argument('trajectory', type=str, nargs='?', + help="AA simulation trajectory - e.g. XTC, DCD, etc.") input_files.add_argument('-m', '--map', type=str, help="Mapping file") - input_files.add_argument('-x', '--xtc', type=str, - help="GROMACS XTC file") input_files.add_argument('-b', '--bnd', type=str, help="Bonds file") input_files.add_argument('-i', '--itp', type=str, @@ -222,8 +224,8 @@ def validate_arguments(args): def main(): args = parse_arguments(sys.argv[1:]) - print("Using GRO: {0}".format(args.gro)) - print("Using XTC: {0}".format(args.xtc)) + print("Using GRO: {0}".format(args.topology)) + print("Using XTC: {0}".format(args.trajectory)) if args.profile: with cProfile.Profile() as profiler: diff --git a/test/test_pycgtool.py b/test/test_pycgtool.py index a2b9813..1d1cc7a 100644 --- a/test/test_pycgtool.py +++ b/test/test_pycgtool.py @@ -14,16 +14,20 @@ def get_args(name, out_dir, extra: typing.Optional[typing.Mapping] = None): data_dir = pathlib.Path('test/data') - args = { - '-g': data_dir.joinpath(f'{name}.gro'), - '-x': data_dir.joinpath(f'{name}.xtc'), + args = [ + data_dir.joinpath(f'{name}.gro'), + data_dir.joinpath(f'{name}.xtc'), + ] + + kwargs = { '-m': data_dir.joinpath(f'{name}.map'), '-b': data_dir.joinpath(f'{name}.bnd'), '--out-dir': out_dir, } parsed_args = main.parse_arguments( - itertools.chain(*[[key, str(value)] for key, value in args.items()])) + itertools.chain(map(str, args), + *[[key, str(value)] for key, value in kwargs.items()])) if extra is not None: for key, value in extra.items(): @@ -45,15 +49,14 @@ def test_run_help(self): def test_parse_arguments(self): args = main.parse_arguments([ - '-g', - 'GRO', + 'TOPOLOGY', '-m', 'MAP', '--begin', '1000', ]) - self.assertEqual('GRO', args.gro) + self.assertEqual('TOPOLOGY', args.topology) self.assertEqual('MAP', args.map) self.assertEqual(1000, args.begin) @@ -97,7 +100,7 @@ def test_full_no_traj(self): with tempfile.TemporaryDirectory() as tmpdir: tmp_path = pathlib.Path(tmpdir) args = get_args('sugar', tmp_path, extra={ - 'xtc': None, + 'trajectory': None, }) main.full_run(args) @@ -115,7 +118,7 @@ def test_measure_only(self): tmp_path = pathlib.Path(tmpdir) args = get_args('sugar', tmp_path, extra={ 'map': None, - 'xtc': None, + 'trajectory': None, }) main.full_run(args) From 75c5c43b3925a2d29f9ccb912b55855cdfa9a6bd Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 22 Nov 2020 18:40:55 +0000 Subject: [PATCH 164/251] docs: update documentation with new usage --- README.md | 19 ++++++++----------- docs/source/index.rst | 17 +++++++---------- docs/source/mapping-only.rst | 10 ++++------ docs/source/tutorial.rst | 6 +++--- docs/tutorial_files/Makefile | 6 +++--- 5 files changed, 25 insertions(+), 33 deletions(-) diff --git a/README.md b/README.md index 774ca17..b42b771 100644 --- a/README.md +++ b/README.md @@ -16,13 +16,6 @@ For instance, a pre-equilibrated atomistic membrane may be used to create starti PyCGTOOL makes it easy to test multiple variations in mapping and bond topology by making simple changes to the config files. -This version has several advantages over the original C++ implementation CGTOOL: -* PyCGTOOL is able to run anywhere the necessary library dependencies are available (all available from pip) -* Does not require that residues are present in contiguous sorted blocks -* May map multiple residues with a single pass -* Support for polymers such as DNA or proteins making use of GROMACS' pdb2gmx -* Much more automated testing ensures that regressions will be identified quickly - If you find this useful, please cite as: ``` Graham, J. (2017). PyCGTOOL, https://doi.org/10.5281/zenodo.598143 @@ -44,7 +37,11 @@ For more information see [MDTraj/#1572](https://github.com/mdtraj/mdtraj/issues/ ## Usage -Input to PyCGTOOL is GROMACS GRO and XTC files, along with two custom files: MAP and BND. These files provide the atomistic-to-CG mapping and bonded topology respectively. Example files are present in the [test/data](https://github.com/jag1g13/pycgtool/tree/master/test/data) directory. The format of these files is described in the [full documentation](https://pycgtool.readthedocs.io/en/master/index.html). +Input to PyCGTOOL is an atomistic simulation trajectory in the form of a topology (e.g. PDB, GRO, etc.) and a trajectory file (e.g. XTC, DCD, etc.), along with two custom files: MAP and BND. +These files provide the atomistic-to-CG mapping and bonded topology respectively. + +Example files are present in the [test/data](https://github.com/jag1g13/pycgtool/tree/master/test/data) directory. +The format of these files is described in the [full documentation](https://pycgtool.readthedocs.io/en/master/index.html). For more information, see [the tutorial](https://pycgtool.readthedocs.io/en/master/tutorial.html). It is important to perform validation of any new parameter set; a brief example is present at the end of the tutorial. @@ -58,19 +55,19 @@ pycgtool -h To generate a CG model from an atomistic simulation: ``` -pycgtool -g -x -m -b +pycgtool -m -b ``` ### Map Only To use PyCGTOOL to convert a set of atomistic simulation coordinates to CG coordinates: ``` -pycgtool -g -m +pycgtool -m ``` Or to convert a complete simulation trajectory: ``` -pycgtool -g -x -m +pycgtool -m ``` ## Maintainers diff --git a/docs/source/index.rst b/docs/source/index.rst index d44fdd9..fc11bdb 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -40,14 +40,14 @@ Basic Usage ----------- PyCGTOOL requires four input files to generate a coarse-grained model: --g GROMACS gro coordinate file --x GROMACS xtc trajectory file --m PyCGTOOL mapping definition file --b PyCGTOOL bond definition file +- AA simulation topology file (e.g. PDB, GRO, etc.) +- AA simulation trajectory file (e.g. XTC, DCD, etc.) +- PyCGTOOL mapping definition file +- PyCGTOOL bond definition file The program is called by:: - pycgtool.py -g -x -m -b + pycgtool -m -b Example mapping and bond definition files are present in the ``test/data`` directory. Their format is explained below. @@ -127,9 +127,6 @@ If no angles are defined for a molecule, PyCGTOOL will construct all angles from C5 O5 C1 C2 O5 C1 C2 C3 - - - Advanced Usage -------------- @@ -146,7 +143,7 @@ For full detail see: :doc:`mapping-only`. This mode may be invoked by:: - pycgtool.py -g -m + pycgtool -m Measure Only @@ -156,7 +153,7 @@ Measure-only mode may be used to aid in the testing of a coarse-grained model by These bond measurements may be compared directly to those collected from the pseudo-coarse-grained trajectory used to generate the model. This mode may be invoked by:: - pycgtool.py -g -x -b + pycgtool -b Advanced Options diff --git a/docs/source/mapping-only.rst b/docs/source/mapping-only.rst index 976ae60..aee79af 100644 --- a/docs/source/mapping-only.rst +++ b/docs/source/mapping-only.rst @@ -11,12 +11,10 @@ The main uses of the functionality are: In order to perform the AA to CG mapping, a PyCGTOOL mapping file is required. For guidance on the creation of this file see the full :doc:`tutorial`. -To perform a mapping from a single snapshot `.gro` file use the command:: +To perform a mapping from a single snapshot file (e.g. PDB, GRO, etc.) use the command:: - pycgtool.py -g -m + pycgtool -m -To perform a mapping of a complete `.xtc` trajectory use the command:: +To perform a mapping of a complete trajectory (e.g. XTC, DCD, etc.) use the command:: - pycgtool.py -g -x -m - -But note that mapping an entire trajectory requires that the optional dependency `MDTraj` is installed. + pycgtool -m diff --git a/docs/source/tutorial.rst b/docs/source/tutorial.rst index c4a167e..b29962c 100644 --- a/docs/source/tutorial.rst +++ b/docs/source/tutorial.rst @@ -72,7 +72,7 @@ Model Generation The process of model generation after having created the mapping and bond definition files is automated by PyCGTOOL. In the simplest case, a parameter set may be generated simply by passing the four input files to PyCGTOOL:: - pycgtool.py -g ref.gro -x ref.xtc -m atenolol.map -b atenolol.bnd + pycgtool ref.gro ref.xtc -m atenolol.map -b atenolol.bnd This will create two output files ``out.gro``, the mapped CG coordinates, and ``out.itp``, the calculated CG model parameters. @@ -111,7 +111,7 @@ Additionally, other methods of validation should be applied relevant to the clas To compare the distribution of bonded terms, we must first rerun PyCGTOOL to generate samples of the bonded measurements. For the atomistic reference simulation, this can be done by running:: - pycgtool.py -g ref.gro -x ref.xtc -m atenolol.map -b atenolol.bnd --dump_measurements + pycgtool ref.gro ref.xtc -m atenolol.map -b atenolol.bnd --dump_measurements PyCGTOOL will now output a sample of each measured bond length and angle (but since the reference trajectory is short, the target sample size is not met and all values are collected), in the files ``36KB_length.dat`` and ``36KB_angle.dat``. @@ -119,7 +119,7 @@ PyCGTOOL will now output a sample of each measured bond length and angle (but si Since we will be collecting samples of the same measurements from the CG simulation, these files should be renamed to, for instance, `ref_length.dat` and `ref_angle.dat`. Collect the same samples for the CG simulation using:: - pycgtool.py -g md.gro -x md.xtc -b atenolol.bnd + pycgtool md.gro md.xtc -b atenolol.bnd Since we provide a bond file, but not a mapping file, PyCGTOOL will know that this is intended to simply collect bond measurements and will automatically set the `dump_measurements` option to `True`. Again, the files created will be called ``36KB_length.dat`` and ``36KB_angle.dat``. diff --git a/docs/tutorial_files/Makefile b/docs/tutorial_files/Makefile index 35bd7f9..543529a 100644 --- a/docs/tutorial_files/Makefile +++ b/docs/tutorial_files/Makefile @@ -1,7 +1,7 @@ all: pycgtool cgprepare em npt md samples rgyr pycgtool: - ../../pycgtool.py -g ref.gro -x ref.xtc -m atenolol.map -b atenolol.bnd + pycgtool ref.gro ref.xtc -m atenolol.map -b atenolol.bnd cgprepare: gmx solvate -cp out.gro -cs ../../data/water.gro -o solv.gro -radius 0.21 @@ -21,10 +21,10 @@ md: gmx mdrun -deffnm md -v samples: - ../../pycgtool.py -g ref.gro -x ref.xtc -m atenolol.map -b atenolol.bnd --advanced + pycgtool ref.gro ref.xtc -m atenolol.map -b atenolol.bnd --advanced mv {36KB,ref}_length.dat mv {36KB,ref}_angle.dat - ../../pycgtool.py -g md.gro -x md.xtc -b atenolol.bnd + pycgtool md.gro md.xtc -b atenolol.bnd comparesamples: ./average_columns.py ref_length.dat 36KB_length.dat From 329482a19f11f17d442933f63ca51ace22ae862c Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 22 Nov 2020 18:46:45 +0000 Subject: [PATCH 165/251] build: bump prerelease version number --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 137f713..5ce5d24 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [tool.poetry] name = "pycgtool" -version = "2.0.0-alpha.5" +version = "2.0.0-alpha.6" description = "Generate coarse-grained molecular dynamics models from atomistic trajectories." authors = ["James Graham "] license = "GPL-3.0-only" From 096d4c558e2a5fdedcbd5bf46eb6267649aca723 Mon Sep 17 00:00:00 2001 From: James Graham Date: Wed, 25 Nov 2020 19:16:21 +0000 Subject: [PATCH 166/251] refactor: remove progress bar from Boltzmann inv This step is so quick that there's no point having a progress bar --- poetry.lock | 512 +++++++++++++++++++------------------------ pycgtool/__main__.py | 5 +- pycgtool/bondset.py | 15 +- pyproject.toml | 1 - 4 files changed, 235 insertions(+), 298 deletions(-) diff --git a/poetry.lock b/poetry.lock index b3f326c..ce586f3 100644 --- a/poetry.lock +++ b/poetry.lock @@ -1,182 +1,173 @@ [[package]] -category = "main" -description = "A configurable sidebar-enabled Sphinx theme" name = "alabaster" +version = "0.7.12" +description = "A configurable sidebar-enabled Sphinx theme" +category = "main" optional = true python-versions = "*" -version = "0.7.12" [[package]] -category = "main" -description = "Read/rewrite/write Python ASTs" name = "astor" +version = "0.8.1" +description = "Read/rewrite/write Python ASTs" +category = "main" optional = false python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,>=2.7" -version = "0.8.1" [[package]] -category = "main" -description = "An abstract syntax tree for Python with inference support." name = "astroid" +version = "2.4.1" +description = "An abstract syntax tree for Python with inference support." +category = "main" optional = false python-versions = ">=3.5" -version = "2.4.1" [package.dependencies] lazy-object-proxy = ">=1.4.0,<1.5.0" six = ">=1.12,<2.0" +typed-ast = {version = ">=1.4.0,<1.5", markers = "implementation_name == \"cpython\" and python_version < \"3.8\""} wrapt = ">=1.11,<2.0" -[package.dependencies.typed-ast] -python = "<3.8" -version = ">=1.4.0,<1.5" - [[package]] -category = "dev" -description = "Atomic file writes." -marker = "sys_platform == \"win32\"" name = "atomicwrites" +version = "1.4.0" +description = "Atomic file writes." +category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "1.4.0" [[package]] -category = "dev" -description = "Classes Without Boilerplate" name = "attrs" +version = "20.2.0" +description = "Classes Without Boilerplate" +category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "20.2.0" [package.extras] -dev = ["coverage (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "zope.interface", "sphinx", "sphinx-rtd-theme", "pre-commit"] +dev = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "zope.interface", "sphinx", "sphinx-rtd-theme", "pre-commit"] docs = ["sphinx", "sphinx-rtd-theme", "zope.interface"] -tests = ["coverage (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "zope.interface"] -tests_no_zope = ["coverage (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six"] +tests = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "zope.interface"] +tests_no_zope = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six"] [[package]] -category = "main" -description = "Internationalization utilities" name = "babel" +version = "2.8.0" +description = "Internationalization utilities" +category = "main" optional = true python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "2.8.0" [package.dependencies] pytz = ">=2015.7" [[package]] -category = "main" -description = "Python package for providing Mozilla's CA Bundle." name = "certifi" +version = "2020.6.20" +description = "Python package for providing Mozilla's CA Bundle." +category = "main" optional = true python-versions = "*" -version = "2020.6.20" [[package]] -category = "main" -description = "Universal encoding detector for Python 2 and 3" name = "chardet" +version = "3.0.4" +description = "Universal encoding detector for Python 2 and 3" +category = "main" optional = true python-versions = "*" -version = "3.0.4" [[package]] -category = "main" -description = "Cross-platform colored terminal text." -marker = "sys_platform == \"win32\"" name = "colorama" +version = "0.4.3" +description = "Cross-platform colored terminal text." +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" -version = "0.4.3" [[package]] -category = "dev" -description = "Code coverage measurement for Python" name = "coverage" +version = "5.3" +description = "Code coverage measurement for Python" +category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, <4" -version = "5.3" [package.extras] toml = ["toml"] [[package]] -category = "main" -description = "The Cython compiler for writing C extensions for the Python language." name = "cython" +version = "0.29.21" +description = "The Cython compiler for writing C extensions for the Python language." +category = "main" optional = false python-versions = ">=2.6, !=3.0.*, !=3.1.*, !=3.2.*" -version = "0.29.21" [[package]] -category = "main" -description = "Docutils -- Python Documentation Utilities" name = "docutils" +version = "0.16" +description = "Docutils -- Python Documentation Utilities" +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" -version = "0.16" [[package]] -category = "dev" -description = "Dodgy: Searches for dodgy looking lines in Python code" name = "dodgy" +version = "0.2.1" +description = "Dodgy: Searches for dodgy looking lines in Python code" +category = "dev" optional = false python-versions = "*" -version = "0.2.1" [[package]] -category = "dev" -description = "the modular source code checker: pep8 pyflakes and co" name = "flake8" +version = "3.8.3" +description = "the modular source code checker: pep8 pyflakes and co" +category = "dev" optional = false python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,>=2.7" -version = "3.8.3" [package.dependencies] +importlib-metadata = {version = "*", markers = "python_version < \"3.8\""} mccabe = ">=0.6.0,<0.7.0" pycodestyle = ">=2.6.0a1,<2.7.0" pyflakes = ">=2.2.0,<2.3.0" -[package.dependencies.importlib-metadata] -python = "<3.8" -version = "*" - [[package]] -category = "dev" -description = "Polyfill package for Flake8 plugins" name = "flake8-polyfill" +version = "1.0.2" +description = "Polyfill package for Flake8 plugins" +category = "dev" optional = false python-versions = "*" -version = "1.0.2" [package.dependencies] flake8 = "*" [[package]] -category = "main" -description = "Internationalized Domain Names in Applications (IDNA)" name = "idna" +version = "2.10" +description = "Internationalized Domain Names in Applications (IDNA)" +category = "main" optional = true python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "2.10" [[package]] -category = "main" -description = "Getting image size from png/jpeg/jpeg2000/gif file" name = "imagesize" +version = "1.2.0" +description = "Getting image size from png/jpeg/jpeg2000/gif file" +category = "main" optional = true python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "1.2.0" [[package]] -category = "dev" -description = "Read metadata from Python packages" -marker = "python_version < \"3.8\"" name = "importlib-metadata" +version = "1.7.0" +description = "Read metadata from Python packages" +category = "dev" optional = false python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,>=2.7" -version = "1.7.0" [package.dependencies] zipp = ">=0.5" @@ -186,20 +177,20 @@ docs = ["sphinx", "rst.linker"] testing = ["packaging", "pep517", "importlib-resources (>=1.3)"] [[package]] -category = "dev" -description = "iniconfig: brain-dead simple config-ini parsing" name = "iniconfig" +version = "1.0.1" +description = "iniconfig: brain-dead simple config-ini parsing" +category = "dev" optional = false python-versions = "*" -version = "1.0.1" [[package]] -category = "dev" -description = "A Python utility / library to sort Python imports." name = "isort" +version = "4.3.21" +description = "A Python utility / library to sort Python imports." +category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "4.3.21" [package.extras] pipfile = ["pipreqs", "requirementslib"] @@ -208,12 +199,12 @@ requirements = ["pipreqs", "pip-api"] xdg_home = ["appdirs (>=1.4.0)"] [[package]] -category = "main" -description = "A very fast and expressive template engine." name = "jinja2" +version = "2.11.2" +description = "A very fast and expressive template engine." +category = "main" optional = true python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" -version = "2.11.2" [package.dependencies] MarkupSafe = ">=0.23" @@ -222,36 +213,36 @@ MarkupSafe = ">=0.23" i18n = ["Babel (>=0.8)"] [[package]] -category = "main" -description = "A fast and thorough lazy object proxy." name = "lazy-object-proxy" +version = "1.4.3" +description = "A fast and thorough lazy object proxy." +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "1.4.3" [[package]] -category = "main" -description = "Safely add untrusted strings to HTML/XML markup." name = "markupsafe" +version = "1.1.1" +description = "Safely add untrusted strings to HTML/XML markup." +category = "main" optional = true python-versions = ">=2.7,!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*" -version = "1.1.1" [[package]] -category = "dev" -description = "McCabe checker, plugin for flake8" name = "mccabe" +version = "0.6.1" +description = "McCabe checker, plugin for flake8" +category = "dev" optional = false python-versions = "*" -version = "0.6.1" [[package]] -category = "main" -description = "MDTraj: A modern, open library for the analysis of molecular dynamics trajectories" name = "mdtraj" +version = "1.9.4" +description = "MDTraj: A modern, open library for the analysis of molecular dynamics trajectories" +category = "main" optional = false python-versions = "*" -version = "1.9.4" [package.dependencies] astor = "*" @@ -260,67 +251,65 @@ pyparsing = "*" scipy = "*" [[package]] -category = "dev" -description = "More routines for operating on iterables, beyond itertools" name = "more-itertools" +version = "8.5.0" +description = "More routines for operating on iterables, beyond itertools" +category = "dev" optional = false python-versions = ">=3.5" -version = "8.5.0" [[package]] -category = "main" -description = "NumPy is the fundamental package for array computing with Python." name = "numpy" +version = "1.19.2" +description = "NumPy is the fundamental package for array computing with Python." +category = "main" optional = false python-versions = ">=3.6" -version = "1.19.2" [[package]] -category = "main" -description = "Core utilities for Python packages" name = "packaging" +version = "20.4" +description = "Core utilities for Python packages" +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "20.4" [package.dependencies] pyparsing = ">=2.0.2" six = "*" [[package]] -category = "dev" -description = "Check PEP-8 naming conventions, plugin for flake8" name = "pep8-naming" +version = "0.10.0" +description = "Check PEP-8 naming conventions, plugin for flake8" +category = "dev" optional = false python-versions = "*" -version = "0.10.0" [package.dependencies] flake8-polyfill = ">=1.0.2,<2" [[package]] -category = "dev" -description = "plugin and hook calling mechanisms for python" name = "pluggy" +version = "0.13.1" +description = "plugin and hook calling mechanisms for python" +category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "0.13.1" [package.dependencies] -[package.dependencies.importlib-metadata] -python = "<3.8" -version = ">=0.12" +importlib-metadata = {version = ">=0.12", markers = "python_version < \"3.8\""} [package.extras] dev = ["pre-commit", "tox"] [[package]] -category = "dev" -description = "Prospector: python static analysis tool" name = "prospector" +version = "1.3.0" +description = "Prospector: python static analysis tool" +category = "dev" optional = false python-versions = "*" -version = "1.3.0" [package.dependencies] astroid = "2.4.1" @@ -348,70 +337,70 @@ with_pyroma = ["pyroma (>=2.4)"] with_vulture = ["vulture (>=1.5)"] [[package]] -category = "dev" -description = "library with cross-python path, ini-parsing, io, code, log facilities" name = "py" +version = "1.9.0" +description = "library with cross-python path, ini-parsing, io, code, log facilities" +category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "1.9.0" [[package]] -category = "dev" -description = "Python style guide checker" name = "pycodestyle" +version = "2.6.0" +description = "Python style guide checker" +category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "2.6.0" [[package]] -category = "dev" -description = "Python docstring style checker" name = "pydocstyle" +version = "5.1.1" +description = "Python docstring style checker" +category = "dev" optional = false python-versions = ">=3.5" -version = "5.1.1" [package.dependencies] snowballstemmer = "*" [[package]] -category = "dev" -description = "passive checker of Python programs" name = "pyflakes" +version = "2.2.0" +description = "passive checker of Python programs" +category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "2.2.0" [[package]] -category = "main" -description = "Pygments is a syntax highlighting package written in Python." name = "pygments" +version = "2.7.1" +description = "Pygments is a syntax highlighting package written in Python." +category = "main" optional = true python-versions = ">=3.5" -version = "2.7.1" [[package]] -category = "dev" -description = "python code static checker" name = "pylint" +version = "2.5.2" +description = "python code static checker" +category = "dev" optional = false python-versions = ">=3.5.*" -version = "2.5.2" [package.dependencies] astroid = ">=2.4.0,<=2.5" -colorama = "*" +colorama = {version = "*", markers = "sys_platform == \"win32\""} isort = ">=4.2.5,<5" mccabe = ">=0.6,<0.7" toml = ">=0.7.1" [[package]] -category = "dev" -description = "pylint-celery is a Pylint plugin to aid Pylint in recognising and understandingerrors caused when using the Celery library" name = "pylint-celery" +version = "0.3" +description = "pylint-celery is a Pylint plugin to aid Pylint in recognising and understandingerrors caused when using the Celery library" +category = "dev" optional = false python-versions = "*" -version = "0.3" [package.dependencies] astroid = ">=1.0" @@ -419,12 +408,12 @@ pylint = ">=1.0" pylint-plugin-utils = ">=0.2.1" [[package]] -category = "dev" -description = "A Pylint plugin to help Pylint understand the Django web framework" name = "pylint-django" +version = "2.0.15" +description = "A Pylint plugin to help Pylint understand the Django web framework" +category = "dev" optional = false python-versions = "*" -version = "2.0.15" [package.dependencies] pylint = ">=2.0" @@ -435,47 +424,48 @@ for_tests = ["coverage", "django-tables2", "factory-boy", "pytest"] with_django = ["django"] [[package]] -category = "dev" -description = "pylint-flask is a Pylint plugin to aid Pylint in recognizing and understanding errors caused when using Flask" name = "pylint-flask" +version = "0.6" +description = "pylint-flask is a Pylint plugin to aid Pylint in recognizing and understanding errors caused when using Flask" +category = "dev" optional = false python-versions = "*" -version = "0.6" [package.dependencies] pylint-plugin-utils = ">=0.2.1" [[package]] -category = "dev" -description = "Utilities and helpers for writing Pylint plugins" name = "pylint-plugin-utils" +version = "0.6" +description = "Utilities and helpers for writing Pylint plugins" +category = "dev" optional = false python-versions = "*" -version = "0.6" [package.dependencies] pylint = ">=1.7" [[package]] -category = "main" -description = "Python parsing module" name = "pyparsing" +version = "2.4.7" +description = "Python parsing module" +category = "main" optional = false python-versions = ">=2.6, !=3.0.*, !=3.1.*, !=3.2.*" -version = "2.4.7" [[package]] -category = "dev" -description = "pytest: simple powerful testing with Python" name = "pytest" +version = "6.0.2" +description = "pytest: simple powerful testing with Python" +category = "dev" optional = false python-versions = ">=3.5" -version = "6.0.2" [package.dependencies] -atomicwrites = ">=1.0" +atomicwrites = {version = ">=1.0", markers = "sys_platform == \"win32\""} attrs = ">=17.4.0" -colorama = "*" +colorama = {version = "*", markers = "sys_platform == \"win32\""} +importlib-metadata = {version = ">=0.12", markers = "python_version < \"3.8\""} iniconfig = "*" more-itertools = ">=4.0.0" packaging = "*" @@ -483,52 +473,48 @@ pluggy = ">=0.12,<1.0" py = ">=1.8.2" toml = "*" -[package.dependencies.importlib-metadata] -python = "<3.8" -version = ">=0.12" - [package.extras] -checkqa_mypy = ["mypy (0.780)"] +checkqa_mypy = ["mypy (==0.780)"] testing = ["argcomplete", "hypothesis (>=3.56)", "mock", "nose", "requests", "xmlschema"] [[package]] -category = "dev" -description = "Pytest plugin for measuring coverage." name = "pytest-cov" +version = "2.10.1" +description = "Pytest plugin for measuring coverage." +category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" -version = "2.10.1" [package.dependencies] coverage = ">=4.4" pytest = ">=4.6" [package.extras] -testing = ["fields", "hunter", "process-tests (2.0.2)", "six", "pytest-xdist", "virtualenv"] +testing = ["fields", "hunter", "process-tests (==2.0.2)", "six", "pytest-xdist", "virtualenv"] [[package]] -category = "main" -description = "World timezone definitions, modern and historical" name = "pytz" +version = "2020.1" +description = "World timezone definitions, modern and historical" +category = "main" optional = true python-versions = "*" -version = "2020.1" [[package]] -category = "main" -description = "YAML parser and emitter for Python" name = "pyyaml" +version = "5.3.1" +description = "YAML parser and emitter for Python" +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" -version = "5.3.1" [[package]] -category = "main" -description = "Python HTTP for Humans." name = "requests" +version = "2.24.0" +description = "Python HTTP for Humans." +category = "main" optional = true python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" -version = "2.24.0" [package.dependencies] certifi = ">=2017.4.17" @@ -538,87 +524,86 @@ urllib3 = ">=1.21.1,<1.25.0 || >1.25.0,<1.25.1 || >1.25.1,<1.26" [package.extras] security = ["pyOpenSSL (>=0.14)", "cryptography (>=1.3.4)"] -socks = ["PySocks (>=1.5.6,<1.5.7 || >1.5.7)", "win-inet-pton"] +socks = ["PySocks (>=1.5.6,!=1.5.7)", "win-inet-pton"] [[package]] -category = "dev" -description = "Python tool to find and list requirements of a Python project" name = "requirements-detector" +version = "0.7" +description = "Python tool to find and list requirements of a Python project" +category = "dev" optional = false python-versions = "*" -version = "0.7" [package.dependencies] astroid = ">=1.4" [[package]] -category = "dev" -description = "Checks syntax of reStructuredText and code blocks nested within it" name = "rstcheck" +version = "3.3.1" +description = "Checks syntax of reStructuredText and code blocks nested within it" +category = "dev" optional = false python-versions = "*" -version = "3.3.1" [package.dependencies] docutils = ">=0.7" [[package]] -category = "main" -description = "SciPy: Scientific Library for Python" name = "scipy" +version = "1.5.2" +description = "SciPy: Scientific Library for Python" +category = "main" optional = false python-versions = ">=3.6" -version = "1.5.2" [package.dependencies] numpy = ">=1.14.5" [[package]] -category = "dev" -description = "A module for retrieving program settings from various sources in a consistant method." name = "setoptconf" +version = "0.2.0" +description = "A module for retrieving program settings from various sources in a consistant method." +category = "dev" optional = false python-versions = "*" -version = "0.2.0" [package.extras] YAML = ["pyyaml"] [[package]] -category = "main" -description = "Python 2 and 3 compatibility utilities" name = "six" +version = "1.15.0" +description = "Python 2 and 3 compatibility utilities" +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*" -version = "1.15.0" [[package]] -category = "main" -description = "This package provides 26 stemmers for 25 languages generated from Snowball algorithms." name = "snowballstemmer" +version = "2.0.0" +description = "This package provides 26 stemmers for 25 languages generated from Snowball algorithms." +category = "main" optional = false python-versions = "*" -version = "2.0.0" [[package]] -category = "main" -description = "Python documentation generator" name = "sphinx" +version = "3.2.1" +description = "Python documentation generator" +category = "main" optional = true python-versions = ">=3.5" -version = "3.2.1" [package.dependencies] -Jinja2 = ">=2.3" -Pygments = ">=2.0" alabaster = ">=0.7,<0.8" babel = ">=1.3" -colorama = ">=0.3.5" +colorama = {version = ">=0.3.5", markers = "sys_platform == \"win32\""} docutils = ">=0.12" imagesize = "*" +Jinja2 = ">=2.3" packaging = "*" +Pygments = ">=2.0" requests = ">=2.5.0" -setuptools = "*" snowballstemmer = ">=1.1" sphinxcontrib-applehelp = "*" sphinxcontrib-devhelp = "*" @@ -633,34 +618,31 @@ lint = ["flake8 (>=3.5.0)", "flake8-import-order", "mypy (>=0.780)", "docutils-s test = ["pytest", "pytest-cov", "html5lib", "typed-ast", "cython"] [[package]] -category = "main" -description = "Sphinx API documentation generator" name = "sphinx-autoapi" +version = "1.5.0" +description = "Sphinx API documentation generator" +category = "main" optional = true python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, !=3.5.*" -version = "1.5.0" [package.dependencies] +astroid = {version = "*", markers = "python_version >= \"3\""} Jinja2 = "*" PyYAML = "*" sphinx = ">=1.6" unidecode = "*" -[package.dependencies.astroid] -python = ">=3" -version = "*" - [package.extras] dotnet = ["sphinxcontrib-dotnetdomain"] go = ["sphinxcontrib-golangdomain"] [[package]] -category = "main" -description = "Read the Docs theme for Sphinx" name = "sphinx-rtd-theme" +version = "0.5.0" +description = "Read the Docs theme for Sphinx" +category = "main" optional = true python-versions = "*" -version = "0.5.0" [package.dependencies] sphinx = "*" @@ -669,184 +651,160 @@ sphinx = "*" dev = ["transifex-client", "sphinxcontrib-httpdomain", "bump2version"] [[package]] -category = "main" -description = "sphinxcontrib-applehelp is a sphinx extension which outputs Apple help books" name = "sphinxcontrib-applehelp" +version = "1.0.2" +description = "sphinxcontrib-applehelp is a sphinx extension which outputs Apple help books" +category = "main" optional = true python-versions = ">=3.5" -version = "1.0.2" [package.extras] lint = ["flake8", "mypy", "docutils-stubs"] test = ["pytest"] [[package]] -category = "main" -description = "sphinxcontrib-devhelp is a sphinx extension which outputs Devhelp document." name = "sphinxcontrib-devhelp" +version = "1.0.2" +description = "sphinxcontrib-devhelp is a sphinx extension which outputs Devhelp document." +category = "main" optional = true python-versions = ">=3.5" -version = "1.0.2" [package.extras] lint = ["flake8", "mypy", "docutils-stubs"] test = ["pytest"] [[package]] -category = "main" -description = "sphinxcontrib-htmlhelp is a sphinx extension which renders HTML help files" name = "sphinxcontrib-htmlhelp" +version = "1.0.3" +description = "sphinxcontrib-htmlhelp is a sphinx extension which renders HTML help files" +category = "main" optional = true python-versions = ">=3.5" -version = "1.0.3" [package.extras] lint = ["flake8", "mypy", "docutils-stubs"] test = ["pytest", "html5lib"] [[package]] -category = "main" -description = "A sphinx extension which renders display math in HTML via JavaScript" name = "sphinxcontrib-jsmath" +version = "1.0.1" +description = "A sphinx extension which renders display math in HTML via JavaScript" +category = "main" optional = true python-versions = ">=3.5" -version = "1.0.1" [package.extras] test = ["pytest", "flake8", "mypy"] [[package]] -category = "main" -description = "sphinxcontrib-qthelp is a sphinx extension which outputs QtHelp document." name = "sphinxcontrib-qthelp" +version = "1.0.3" +description = "sphinxcontrib-qthelp is a sphinx extension which outputs QtHelp document." +category = "main" optional = true python-versions = ">=3.5" -version = "1.0.3" [package.extras] lint = ["flake8", "mypy", "docutils-stubs"] test = ["pytest"] [[package]] -category = "main" -description = "sphinxcontrib-serializinghtml is a sphinx extension which outputs \"serialized\" HTML files (json and pickle)." name = "sphinxcontrib-serializinghtml" +version = "1.1.4" +description = "sphinxcontrib-serializinghtml is a sphinx extension which outputs \"serialized\" HTML files (json and pickle)." +category = "main" optional = true python-versions = ">=3.5" -version = "1.1.4" [package.extras] lint = ["flake8", "mypy", "docutils-stubs"] test = ["pytest"] [[package]] -category = "dev" -description = "Python Library for Tom's Obvious, Minimal Language" name = "toml" -optional = false -python-versions = "*" version = "0.10.1" - -[[package]] -category = "main" -description = "Fast, Extensible Progress Meter" -name = "tqdm" +description = "Python Library for Tom's Obvious, Minimal Language" +category = "dev" optional = false -python-versions = ">=2.6, !=3.0.*, !=3.1.*" -version = "4.49.0" - -[package.extras] -dev = ["py-make (>=0.1.0)", "twine", "argopt", "pydoc-markdown"] +python-versions = "*" [[package]] -category = "main" -description = "a fork of Python 2 and 3 ast modules with type comment support" -marker = "implementation_name == \"cpython\" and python_version < \"3.8\" or implementation_name == \"cpython\" and python_version < \"3.8\" and python_version >= \"3\"" name = "typed-ast" +version = "1.4.1" +description = "a fork of Python 2 and 3 ast modules with type comment support" +category = "main" optional = false python-versions = "*" -version = "1.4.1" [[package]] -category = "main" -description = "ASCII transliterations of Unicode text" name = "unidecode" +version = "1.1.1" +description = "ASCII transliterations of Unicode text" +category = "main" optional = true python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" -version = "1.1.1" [[package]] -category = "main" -description = "HTTP library with thread-safe connection pooling, file post, and more." name = "urllib3" +version = "1.25.10" +description = "HTTP library with thread-safe connection pooling, file post, and more." +category = "main" optional = true python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, <4" -version = "1.25.10" [package.extras] brotli = ["brotlipy (>=0.6.0)"] secure = ["certifi", "cryptography (>=1.3.4)", "idna (>=2.0.0)", "pyOpenSSL (>=0.14)", "ipaddress"] -socks = ["PySocks (>=1.5.6,<1.5.7 || >1.5.7,<2.0)"] +socks = ["PySocks (>=1.5.6,!=1.5.7,<2.0)"] [[package]] -category = "dev" -description = "Find dead code" name = "vulture" +version = "2.1" +description = "Find dead code" +category = "dev" optional = false python-versions = ">=3.6" -version = "2.1" [package.dependencies] toml = "*" [[package]] -category = "main" -description = "A built-package format for Python" -name = "wheel" -optional = false -python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,>=2.7" -version = "0.35.1" - -[package.extras] -test = ["pytest (>=3.0.0)", "pytest-cov"] - -[[package]] -category = "main" -description = "Module for decorators, wrappers and monkey patching." name = "wrapt" +version = "1.12.1" +description = "Module for decorators, wrappers and monkey patching." +category = "main" optional = false python-versions = "*" -version = "1.12.1" [[package]] -category = "dev" -description = "A formatter for Python code." name = "yapf" +version = "0.30.0" +description = "A formatter for Python code." +category = "dev" optional = false python-versions = "*" -version = "0.30.0" [[package]] -category = "dev" -description = "Backport of pathlib-compatible object wrapper for zip files" -marker = "python_version < \"3.8\"" name = "zipp" +version = "3.2.0" +description = "Backport of pathlib-compatible object wrapper for zip files" +category = "dev" optional = false python-versions = ">=3.6" -version = "3.2.0" [package.extras] docs = ["sphinx", "jaraco.packaging (>=3.2)", "rst.linker (>=1.9)"] -testing = ["pytest (>=3.5,<3.7.3 || >3.7.3)", "pytest-checkdocs (>=1.2.3)", "pytest-flake8", "pytest-cov", "jaraco.test (>=3.2.0)", "jaraco.itertools", "func-timeout", "pytest-black (>=0.3.7)", "pytest-mypy"] +testing = ["pytest (>=3.5,!=3.7.3)", "pytest-checkdocs (>=1.2.3)", "pytest-flake8", "pytest-cov", "jaraco.test (>=3.2.0)", "jaraco.itertools", "func-timeout", "pytest-black (>=0.3.7)", "pytest-mypy"] [extras] docs = ["sphinx", "sphinx-autoapi", "sphinx-rtd-theme"] test = [] [metadata] -content-hash = "33e4dd450e3bea589701f079eb039efaaf9dbdeefe7c22d323a1097b9d9cb4b1" -lock-version = "1.0" +lock-version = "1.1" python-versions = "^3.6" +content-hash = "4ec5a3e4bfd4075233d7356350beeb69f09f659a18bb7d1450d209e40f15447a" [metadata.files] alabaster = [ @@ -1254,10 +1212,6 @@ toml = [ {file = "toml-0.10.1-py2.py3-none-any.whl", hash = "sha256:bda89d5935c2eac546d648028b9901107a595863cb36bae0c73ac804a9b4ce88"}, {file = "toml-0.10.1.tar.gz", hash = "sha256:926b612be1e5ce0634a2ca03470f95169cf16f939018233a670519cb4ac58b0f"}, ] -tqdm = [ - {file = "tqdm-4.49.0-py2.py3-none-any.whl", hash = "sha256:8f3c5815e3b5e20bc40463fa6b42a352178859692a68ffaa469706e6d38342a5"}, - {file = "tqdm-4.49.0.tar.gz", hash = "sha256:faf9c671bd3fad5ebaeee366949d969dca2b2be32c872a7092a1e1a9048d105b"}, -] typed-ast = [ {file = "typed_ast-1.4.1-cp35-cp35m-manylinux1_i686.whl", hash = "sha256:73d785a950fc82dd2a25897d525d003f6378d1cb23ab305578394694202a58c3"}, {file = "typed_ast-1.4.1-cp35-cp35m-manylinux1_x86_64.whl", hash = "sha256:aaee9905aee35ba5905cfb3c62f3e83b3bec7b39413f0a7f19be4e547ea01ebb"}, @@ -1293,10 +1247,6 @@ vulture = [ {file = "vulture-2.1-py2.py3-none-any.whl", hash = "sha256:f4b3a422a6cb0285ec9df0ed46241a8577fa53ec3c43f8c70bd2a4d708c95377"}, {file = "vulture-2.1.tar.gz", hash = "sha256:933bf7f3848e9e39ecab6a12faa59d5185471c887534abac13baea6fe8138cc2"}, ] -wheel = [ - {file = "wheel-0.35.1-py2.py3-none-any.whl", hash = "sha256:497add53525d16c173c2c1c733b8f655510e909ea78cc0e29d374243544b77a2"}, - {file = "wheel-0.35.1.tar.gz", hash = "sha256:99a22d87add3f634ff917310a3d87e499f19e663413a52eb9232c447aa646c9f"}, -] wrapt = [ {file = "wrapt-1.12.1.tar.gz", hash = "sha256:b62ffa81fb85f4332a4f609cab4ac40709470da05643a082ec1eb88e6d9b97d7"}, ] diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index 11dde8a..0e3e138 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -46,7 +46,7 @@ def measure_bonds(frame: Frame, mapping: typing.Optional[Mapping], # Only perform Boltzmann Inversion if we have a mapping and a trajectory. # Otherwise we get infinite force constants. logger.info("Beginning Boltzmann Inversion") - bonds.boltzmann_invert(progress=(not config.quiet)) + bonds.boltzmann_invert() if config.output_forcefield: logger.info("Creating GROMACS forcefield directory") @@ -186,9 +186,6 @@ def parse_arguments(arg_list): # Run options run_options = parser.add_argument_group("run options") - run_options.add_argument('--quiet', default=False, action='store_true', - help="Hide progress bars") - run_options.add_argument('--profile', default=False, action='store_true', help="Profile performance") # yapf: enable diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index e3649f9..f8c086d 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -12,7 +12,6 @@ import numpy as np import mdtraj -import tqdm from .mapping import VirtualMap from .functionalforms import get_functional_forms @@ -487,17 +486,9 @@ def apply(self, frame): vals = calc[len(bond.atoms)](frame._trajectory, bond_indices) bond.values = vals.flatten() - def boltzmann_invert(self, progress: bool = False) -> None: - """Perform Boltzmann Inversion of all bonds to calculate equilibrium value and force constant. - - :param progress: Display a progress bar using tqdm - """ - bond_iter = itertools.chain(*self._molecules.values()) - if progress: - total = sum(map(len, self._molecules.values())) - bond_iter = tqdm.tqdm(bond_iter, total=total) - - for bond in bond_iter: + def boltzmann_invert(self) -> None: + """Perform Boltzmann Inversion of all bonds to calculate equilibrium value and force constant.""" + for bond in itertools.chain(*self._molecules.values()): try: bond.boltzmann_invert(temp=self._temperature) except ValueError: diff --git a/pyproject.toml b/pyproject.toml index 5ce5d24..1bcfe2c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -31,7 +31,6 @@ wheel = "^0.35.1" numpy = "^1.19.1" cython = "^0.29.21" mdtraj = "^1.9.4" -tqdm = "^4.49.0" # Optional extras to enable additional functionality sphinx-autoapi = { version = "^1.5.0", optional = true } From d750aa703c768fe5b66a4f390c81d55053f6ac71 Mon Sep 17 00:00:00 2001 From: James Graham Date: Wed, 25 Nov 2020 19:50:41 +0000 Subject: [PATCH 167/251] refactor: add --no option for boolean arguments --- pycgtool/__main__.py | 48 +++++++++++++++++++++++++++----------------- 1 file changed, 30 insertions(+), 18 deletions(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index 0e3e138..7c31421 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -107,6 +107,18 @@ def full_run(config): measure_bonds(cg_frame, mapping, config) +class BooleanAction(argparse.Action): + """Set up a boolean argparse argument with matching `--no` argument. + + Based on https://thisdataguy.com/2017/07/03/no-options-with-argparse-and-python/ + """ + def __init__(self, option_strings, dest, nargs=None, **kwargs): + super().__init__(option_strings, dest, nargs=0, **kwargs) + + def __call__(self, parser, namespace, values, option_string=None): + setattr(namespace, self.dest, not option_string.startswith('--no-')) + + def parse_arguments(arg_list): parser = argparse.ArgumentParser( formatter_class=argparse.ArgumentDefaultsHelpFormatter, @@ -129,33 +141,33 @@ def parse_arguments(arg_list): input_files.add_argument('-i', '--itp', type=str, help="GROMACS ITP file") input_files.add_argument('--begin', type=int, default=0, - help="Frame number to begin") + help="Trajectory frame number to begin") input_files.add_argument('--end', type=int, default=None, - help="Frame number to end") + help="Trajectory frame number to end") # Output files output_files = parser.add_argument_group("output files") output_files.add_argument('--out-dir', default='.', type=str, help="Directory where output files should be placed") - output_files.add_argument('--output-xtc', default=False, action='store_true', - help="Output a pseudo-CG trajectory") output_files.add_argument("--output-name", default="out", help="Base name of output files") + output_files.add_argument('--output-xtc', '--no-output-xtc', default=False, action=BooleanAction, + help="Output a pseudo-CG trajectory?") output_files.add_argument("--output", default="gro", help="Coordinate output format") - output_files.add_argument("--output-forcefield", default=False, action='store_true', + output_files.add_argument("--output-forcefield", '--no-output-forcefield', default=False, action=BooleanAction, help="Output GROMACS forefield directory?") - output_files.add_argument("--dump-measurements", default=False, action="store_true", - help="Whether to output bond measurements") + output_files.add_argument("--dump-measurements", '--no-dump-measurements', default=False, action=BooleanAction, + help="Output sample of bond measurements?") output_files.add_argument("--dump-n-values", type=int, default=10000, - help="How many measurements to output") + help="Size of sample of measurements to output") # Mapping options mapping_options = parser.add_argument_group("mapping options") - mapping_options.add_argument("--map-only", default=False, action="store_true", - help="Run in mapping-only mode") + mapping_options.add_argument("--map-only", '--no-map-only', default=False, action=BooleanAction, + help="Run in mapping-only mode?") mapping_options.add_argument("--map-center", default="geom", choices=["geom", "mass", "first"], help="Mapping method") @@ -167,15 +179,15 @@ def parse_arguments(arg_list): bond_options = parser.add_argument_group("bond options") bond_options.add_argument("--constr_threshold", type=float, default=100000, - help="Convert stiff bonds to contraints over [value]") + help="Convert bonds with force constants over [value] to constraints") bond_options.add_argument("--temperature", type=float, default=310, help="Temperature of reference simulation") - bond_options.add_argument("--default-fc", default=False, action='store_true', + bond_options.add_argument("--default-fc", '--no-default-fc', default=False, action=BooleanAction, help="Use default MARTINI force constants?") - bond_options.add_argument("--generate-angles", default=True, action='store_false', - help="Generate angles from bonds") - bond_options.add_argument("--generate-dihedrals", default=False, action="store_true", - help="Generate dihedrals from bonds") + bond_options.add_argument("--generate-angles", '--no-generate-angles', default=True, action=BooleanAction, + help="Generate angles from bonds?") + bond_options.add_argument("--generate-dihedrals", '--no-generate-dihedrals', default=False, action=BooleanAction, + help="Generate dihedrals from bonds?") bond_options.add_argument("--length-form", default="Harmonic", help="Form of bond potential") bond_options.add_argument("--angle-form", default="CosHarmonic", @@ -186,8 +198,8 @@ def parse_arguments(arg_list): # Run options run_options = parser.add_argument_group("run options") - run_options.add_argument('--profile', default=False, action='store_true', - help="Profile performance") + run_options.add_argument('--profile', '--no-profile', default=False, action=BooleanAction, + help="Profile performance?") # yapf: enable args = parser.parse_args(arg_list) From cf304275cd4bd04a9c571c02988d9742da4f78ff Mon Sep 17 00:00:00 2001 From: James Graham Date: Thu, 26 Nov 2020 22:03:02 +0000 Subject: [PATCH 168/251] refactor: prettify console output --- poetry.lock | 66 +++++++++++++++++++++++++++++++- pycgtool/__main__.py | 89 ++++++++++++++++++++++++++++++------------- pycgtool/frame.py | 5 ++- pycgtool/mapping.py | 6 +-- pyproject.toml | 1 + test/test_pycgtool.py | 4 +- 6 files changed, 136 insertions(+), 35 deletions(-) diff --git a/poetry.lock b/poetry.lock index ce586f3..0a63a9a 100644 --- a/poetry.lock +++ b/poetry.lock @@ -85,6 +85,17 @@ category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" +[[package]] +name = "commonmark" +version = "0.9.1" +description = "Python parser for the CommonMark Markdown spec" +category = "main" +optional = false +python-versions = "*" + +[package.extras] +test = ["flake8 (==3.7.8)", "hypothesis (==3.55.3)"] + [[package]] name = "coverage" version = "5.3" @@ -104,6 +115,14 @@ category = "main" optional = false python-versions = ">=2.6, !=3.0.*, !=3.1.*, !=3.2.*" +[[package]] +name = "dataclasses" +version = "0.7" +description = "A backport of the dataclasses module for Python 3.6" +category = "main" +optional = false +python-versions = ">=3.6, <3.7" + [[package]] name = "docutils" version = "0.16" @@ -376,7 +395,7 @@ name = "pygments" version = "2.7.1" description = "Pygments is a syntax highlighting package written in Python." category = "main" -optional = true +optional = false python-versions = ">=3.5" [[package]] @@ -537,6 +556,24 @@ python-versions = "*" [package.dependencies] astroid = ">=1.4" +[[package]] +name = "rich" +version = "9.2.0" +description = "Render rich text, tables, progress bars, syntax highlighting, markdown and more to the terminal" +category = "main" +optional = false +python-versions = ">=3.6,<4.0" + +[package.dependencies] +colorama = ">=0.4.0,<0.5.0" +commonmark = ">=0.9.0,<0.10.0" +dataclasses = {version = ">=0.7,<0.8", markers = "python_version >= \"3.6\" and python_version < \"3.7\""} +pygments = ">=2.6.0,<3.0.0" +typing-extensions = ">=3.7.4,<4.0.0" + +[package.extras] +jupyter = ["ipywidgets (>=7.5.1,<8.0.0)"] + [[package]] name = "rstcheck" version = "3.3.1" @@ -737,6 +774,14 @@ category = "main" optional = false python-versions = "*" +[[package]] +name = "typing-extensions" +version = "3.7.4.3" +description = "Backported and Experimental Type Hints for Python 3.5+" +category = "main" +optional = false +python-versions = "*" + [[package]] name = "unidecode" version = "1.1.1" @@ -804,7 +849,7 @@ test = [] [metadata] lock-version = "1.1" python-versions = "^3.6" -content-hash = "4ec5a3e4bfd4075233d7356350beeb69f09f659a18bb7d1450d209e40f15447a" +content-hash = "684ae060e918da15c709fa66630983cb36502abed30a288f1e015ed337f0c1a0" [metadata.files] alabaster = [ @@ -843,6 +888,10 @@ colorama = [ {file = "colorama-0.4.3-py2.py3-none-any.whl", hash = "sha256:7d73d2a99753107a36ac6b455ee49046802e59d9d076ef8e47b61499fa29afff"}, {file = "colorama-0.4.3.tar.gz", hash = "sha256:e96da0d330793e2cb9485e9ddfd918d456036c7149416295932478192f4436a1"}, ] +commonmark = [ + {file = "commonmark-0.9.1-py2.py3-none-any.whl", hash = "sha256:da2f38c92590f83de410ba1a3cbceafbc74fee9def35f9251ba9a971d6d66fd9"}, + {file = "commonmark-0.9.1.tar.gz", hash = "sha256:452f9dc859be7f06631ddcb328b6919c67984aca654e5fefb3914d54691aed60"}, +] coverage = [ {file = "coverage-5.3-cp27-cp27m-macosx_10_13_intel.whl", hash = "sha256:bd3166bb3b111e76a4f8e2980fa1addf2920a4ca9b2b8ca36a3bc3dedc618270"}, {file = "coverage-5.3-cp27-cp27m-macosx_10_9_x86_64.whl", hash = "sha256:9342dd70a1e151684727c9c91ea003b2fb33523bf19385d4554f7897ca0141d4"}, @@ -914,6 +963,10 @@ cython = [ {file = "Cython-0.29.21-py2.py3-none-any.whl", hash = "sha256:5c4276fdcbccdf1e3c1756c7aeb8395e9a36874fa4d30860e7694f43d325ae13"}, {file = "Cython-0.29.21.tar.gz", hash = "sha256:e57acb89bd55943c8d8bf813763d20b9099cc7165c0f16b707631a7654be9cad"}, ] +dataclasses = [ + {file = "dataclasses-0.7-py3-none-any.whl", hash = "sha256:3459118f7ede7c8bea0fe795bff7c6c2ce287d01dd226202f7c9ebc0610a7836"}, + {file = "dataclasses-0.7.tar.gz", hash = "sha256:494a6dcae3b8bcf80848eea2ef64c0cc5cd307ffc263e17cdf42f3e5420808e6"}, +] docutils = [ {file = "docutils-0.16-py2.py3-none-any.whl", hash = "sha256:0c5b78adfbf7762415433f5515cd5c9e762339e23369dbe8000d84a4bf4ab3af"}, {file = "docutils-0.16.tar.gz", hash = "sha256:c2de3a60e9e7d07be26b7f2b00ca0309c207e06c100f9cc2a94931fc75a478fc"}, @@ -1140,6 +1193,10 @@ requests = [ requirements-detector = [ {file = "requirements-detector-0.7.tar.gz", hash = "sha256:0d1e13e61ed243f9c3c86e6cbb19980bcb3a0e0619cde2ec1f3af70fdbee6f7b"}, ] +rich = [ + {file = "rich-9.2.0-py3-none-any.whl", hash = "sha256:564fee761e0756c3a4fbe97517166703754e11b4e861983cf184c78c9de8b570"}, + {file = "rich-9.2.0.tar.gz", hash = "sha256:7003a1cce3b79bf4d34a26099b00a4b67e208d4a6896a1c25368603d5f49f295"}, +] rstcheck = [ {file = "rstcheck-3.3.1.tar.gz", hash = "sha256:92c4f79256a54270e0402ba16a2f92d0b3c15c8f4410cb9c57127067c215741f"}, ] @@ -1235,6 +1292,11 @@ typed-ast = [ {file = "typed_ast-1.4.1-cp39-cp39-macosx_10_15_x86_64.whl", hash = "sha256:d43943ef777f9a1c42bf4e552ba23ac77a6351de620aa9acf64ad54933ad4d34"}, {file = "typed_ast-1.4.1.tar.gz", hash = "sha256:8c8aaad94455178e3187ab22c8b01a3837f8ee50e09cf31f1ba129eb293ec30b"}, ] +typing-extensions = [ + {file = "typing_extensions-3.7.4.3-py2-none-any.whl", hash = "sha256:dafc7639cde7f1b6e1acc0f457842a83e722ccca8eef5270af2d74792619a89f"}, + {file = "typing_extensions-3.7.4.3-py3-none-any.whl", hash = "sha256:7cb407020f00f7bfc3cb3e7881628838e69d8f3fcab2f64742a5e76b2f841918"}, + {file = "typing_extensions-3.7.4.3.tar.gz", hash = "sha256:99d4073b617d30288f569d3f13d2bd7548c3a7e4c8de87db09a9d29bb3a4a60c"}, +] unidecode = [ {file = "Unidecode-1.1.1-py2.py3-none-any.whl", hash = "sha256:1d7a042116536098d05d599ef2b8616759f02985c85b4fef50c78a5aaf10822a"}, {file = "Unidecode-1.1.1.tar.gz", hash = "sha256:2b6aab710c2a1647e928e36d69c21e76b453cd455f4e2621000e54b2a9b8cce8"}, diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index 7c31421..a49263f 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -5,8 +5,11 @@ import logging import pathlib import sys +import textwrap import typing +from rich.logging import RichHandler + from .frame import Frame from .mapping import Mapping from .bondset import BondSet @@ -37,31 +40,31 @@ def measure_bonds(frame: Frame, mapping: typing.Optional[Mapping], :param mapping: :param config: Program arguments from argparse """ - bonds = BondSet(config.bnd, config) - - logger.info("Bond measurements will be made") + bonds = BondSet(config.bondset, config) bonds.apply(frame) - if config.map and config.trajectory: + if config.mapping and config.trajectory: # Only perform Boltzmann Inversion if we have a mapping and a trajectory. # Otherwise we get infinite force constants. - logger.info("Beginning Boltzmann Inversion") + logger.info('Starting Boltzmann Inversion') bonds.boltzmann_invert() + logger.info('Finished Boltzmann Inversion') if config.output_forcefield: - logger.info("Creating GROMACS forcefield directory") + logger.info("Writing GROMACS forcefield directory") out_dir = pathlib.Path(config.out_dir) forcefield = ForceField(config.output_name, dir_path=out_dir) forcefield.write(config.output_name, mapping, bonds) - logger.info("GROMACS forcefield directory created") + logger.info("Finished writing GROMACS forcefield directory") else: bonds.write_itp(get_output_filepath('itp', config), mapping=mapping) if config.dump_measurements: - logger.info("Dumping bond measurements to file") + logger.info('Writing bond measurements to file') bonds.dump_values(config.dump_n_values, config.out_dir) + logger.info('Finished writing bond measurements to file') def mapping_loop(frame: Frame, config) -> typing.Tuple[Frame, Mapping]: @@ -70,11 +73,12 @@ def mapping_loop(frame: Frame, config) -> typing.Tuple[Frame, Mapping]: :param frame: :param config: Program arguments from argparse """ - logger.info("Mapping will be performed") - mapping = Mapping(config.map, config, itp_filename=config.itp) + logger.info('Starting AA->CG mapping') + mapping = Mapping(config.mapping, config, itp_filename=config.itp) cg_frame = mapping.apply(frame) cg_frame.save(get_output_filepath('gro', config), frame_number=0) + logging.info('Finished AA->CG mapping') return cg_frame, mapping @@ -92,24 +96,24 @@ def full_run(config): frame_start=config.begin, frame_end=config.end) - if config.map: + if config.mapping: cg_frame, mapping = mapping_loop(frame, config) else: - logger.info("Mapping will not be performed") + logger.info('Skipping AA->CG mapping') mapping = None cg_frame = frame if config.output_xtc: cg_frame.save(get_output_filepath('xtc', config)) - if config.bnd: + if config.bondset: measure_bonds(cg_frame, mapping, config) class BooleanAction(argparse.Action): """Set up a boolean argparse argument with matching `--no` argument. - + Based on https://thisdataguy.com/2017/07/03/no-options-with-argparse-and-python/ """ def __init__(self, option_strings, dest, nargs=None, **kwargs): @@ -134,9 +138,9 @@ def parse_arguments(arg_list): help="AA simulation topology - e.g. PDB, GRO, etc.") input_files.add_argument('trajectory', type=str, nargs='?', help="AA simulation trajectory - e.g. XTC, DCD, etc.") - input_files.add_argument('-m', '--map', type=str, + input_files.add_argument('-m', '--mapping', type=str, help="Mapping file") - input_files.add_argument('-b', '--bnd', type=str, + input_files.add_argument('-b', '--bondset', type=str, help="Bonds file") input_files.add_argument('-i', '--itp', type=str, help="GROMACS ITP file") @@ -200,6 +204,9 @@ def parse_arguments(arg_list): run_options.add_argument('--profile', '--no-profile', default=False, action=BooleanAction, help="Profile performance?") + run_options.add_argument('--log-level', default='INFO', + choices=('DEBUG', 'INFO', 'WARNING', 'ERROR', 'CRITICAL'), + help="Which log messages should be shown?") # yapf: enable args = parser.parse_args(arg_list) @@ -219,12 +226,12 @@ def validate_arguments(args): :param args: Parsed arguments from ArgumentParser """ if not args.dump_measurements: - args.dump_measurements = bool(args.bnd) and not bool(args.map) + args.dump_measurements = bool(args.bondset) and not bool(args.mapping) if not args.map_only: - args.map_only = not bool(args.bnd) + args.map_only = not bool(args.bondset) - if not args.map and not args.bnd: + if not args.mapping and not args.bondset: raise ArgumentValidationError("One or both of -m and -b is required.") return args @@ -233,17 +240,47 @@ def validate_arguments(args): def main(): args = parse_arguments(sys.argv[1:]) - print("Using GRO: {0}".format(args.topology)) - print("Using XTC: {0}".format(args.trajectory)) + logging.basicConfig(level=args.log_level, + format='%(message)s', + datefmt='[%X]', + handlers=[RichHandler()]) + + banner = """\ + _____ _____ _____ _______ ____ ____ _ + | __ \ / ____/ ____|__ __/ __ \ / __ \| | + | |__) | _| | | | __ | | | | | | | | | | + | ___/ | | | | | | |_ | | | | | | | | | | | + | | | |_| | |___| |__| | | | | |__| | |__| | |____ + |_| \__, |\_____\_____| |_| \____/ \____/|______| + __/ | + |___/ + """ # noqa + + logger.info('[bold blue]%s[/]', + textwrap.dedent(banner), + extra={'markup': True}) + + logger.info(30 * '-') + logger.info('Topology:\t%s', args.topology) + logger.info('Trajectory:\t%s', args.trajectory) + logger.info('Mapping:\t%s', args.mapping) + logger.info('Bondset:\t%s', args.bondset) + logger.info(30 * '-') + + try: + if args.profile: + with cProfile.Profile() as profiler: + full_run(args) + + profiler.dump_stats('gprof.out') - if args.profile: - with cProfile.Profile() as profiler: + else: full_run(args) - profiler.dump_stats('gprof.out') + logger.info('Finished processing - goodbye!') - else: - full_run(args) + except Exception as exc: + logger.error(exc) if __name__ == "__main__": diff --git a/pycgtool/frame.py b/pycgtool/frame.py index d3bfe79..eb212ef 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -50,15 +50,18 @@ def __init__(self, """ if topology_file is not None: try: + logging.info('Loading topology file') self._trajectory = mdtraj.load(str(topology_file)) self._topology = self._trajectory.topology + logging.info('Finished loading topology file') if trajectory_file is not None: try: + logging.info('Loading trajectory file - this may take a while') self._trajectory = mdtraj.load(str(trajectory_file), top=self._topology) - self._slice_trajectory(frame_start, frame_end) + logging.info('Finished loading trajectory file') except ValueError as exc: raise NonMatchingSystemError from exc diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index 7046654..d47508d 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -249,7 +249,7 @@ def _mol_map_from_section( name, typ, first, *atoms = mol_section[i][1:] except KeyError as exc: - raise ValueError(f'"{name}" line prefix invalid') from exc + raise ValueError(f'Invalid line prefix "{name}" in mapping file') from exc try: # Allow optional charge in mapping file @@ -262,8 +262,7 @@ def _mol_map_from_section( atoms.insert(0, first) if not atoms: - # TODO should this stop execution? - logger.warning('Bead %s specification contains no atoms', name) + raise ValueError(f'Bead {name} specification contains no atoms') mol_map.append( bead_class(name, i, type=typ, atoms=atoms, charge=charge)) @@ -421,7 +420,6 @@ def apply(self, frame: Frame, cg_frame: typing.Optional[Frame] = None): return cg_frame -# TODO: Use MDTraj instead def calc_coords_weight(ref_coords, coords, weights, box=None): """Calculate the coordinates of a single CG bead from weighted component atom coordinates. diff --git a/pyproject.toml b/pyproject.toml index 1bcfe2c..9fa18b8 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -31,6 +31,7 @@ wheel = "^0.35.1" numpy = "^1.19.1" cython = "^0.29.21" mdtraj = "^1.9.4" +rich = "^9.2.0" # Optional extras to enable additional functionality sphinx-autoapi = { version = "^1.5.0", optional = true } diff --git a/test/test_pycgtool.py b/test/test_pycgtool.py index 1d1cc7a..d0e7db3 100644 --- a/test/test_pycgtool.py +++ b/test/test_pycgtool.py @@ -57,7 +57,7 @@ def test_parse_arguments(self): ]) self.assertEqual('TOPOLOGY', args.topology) - self.assertEqual('MAP', args.map) + self.assertEqual('MAP', args.mapping) self.assertEqual(1000, args.begin) def test_map_only(self): @@ -117,7 +117,7 @@ def test_measure_only(self): with tempfile.TemporaryDirectory() as tmpdir: tmp_path = pathlib.Path(tmpdir) args = get_args('sugar', tmp_path, extra={ - 'map': None, + 'mapping': None, 'trajectory': None, }) From a3e3365fe474fb12d2b22ee3541644e27c825f26 Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 25 Jan 2021 12:24:50 +0000 Subject: [PATCH 169/251] docs: fix typo'd parameter in README file --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index b42b771..2cbefb1 100644 --- a/README.md +++ b/README.md @@ -62,7 +62,7 @@ pycgtool -m -b To use PyCGTOOL to convert a set of atomistic simulation coordinates to CG coordinates: ``` -pycgtool -m +pycgtool -m ``` Or to convert a complete simulation trajectory: From 89f9ac55f02db9ddbf0ca7d3ae49f3e23817e24e Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 19 Feb 2021 17:59:54 +0000 Subject: [PATCH 170/251] build: move optional dependencies to dev-deps --- poetry.lock | 663 ++++++++++++++++++++++++++----------------------- pyproject.toml | 15 +- 2 files changed, 357 insertions(+), 321 deletions(-) diff --git a/poetry.lock b/poetry.lock index 0a63a9a..33ebef3 100644 --- a/poetry.lock +++ b/poetry.lock @@ -2,23 +2,15 @@ name = "alabaster" version = "0.7.12" description = "A configurable sidebar-enabled Sphinx theme" -category = "main" -optional = true -python-versions = "*" - -[[package]] -name = "astor" -version = "0.8.1" -description = "Read/rewrite/write Python ASTs" -category = "main" +category = "dev" optional = false -python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,>=2.7" +python-versions = "*" [[package]] name = "astroid" version = "2.4.1" description = "An abstract syntax tree for Python with inference support." -category = "main" +category = "dev" optional = false python-versions = ">=3.5" @@ -28,6 +20,17 @@ six = ">=1.12,<2.0" typed-ast = {version = ">=1.4.0,<1.5", markers = "implementation_name == \"cpython\" and python_version < \"3.8\""} wrapt = ">=1.11,<2.0" +[[package]] +name = "astunparse" +version = "1.6.3" +description = "An AST unparser for Python" +category = "main" +optional = false +python-versions = "*" + +[package.dependencies] +six = ">=1.6.1,<2.0" + [[package]] name = "atomicwrites" version = "1.4.0" @@ -38,24 +41,24 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" [[package]] name = "attrs" -version = "20.2.0" +version = "20.3.0" description = "Classes Without Boilerplate" category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" [package.extras] -dev = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "zope.interface", "sphinx", "sphinx-rtd-theme", "pre-commit"] -docs = ["sphinx", "sphinx-rtd-theme", "zope.interface"] +dev = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "zope.interface", "furo", "sphinx", "pre-commit"] +docs = ["furo", "sphinx", "zope.interface"] tests = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six", "zope.interface"] tests_no_zope = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (>=4.3.0)", "six"] [[package]] name = "babel" -version = "2.8.0" +version = "2.9.0" description = "Internationalization utilities" -category = "main" -optional = true +category = "dev" +optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" [package.dependencies] @@ -63,23 +66,23 @@ pytz = ">=2015.7" [[package]] name = "certifi" -version = "2020.6.20" +version = "2020.12.5" description = "Python package for providing Mozilla's CA Bundle." -category = "main" -optional = true +category = "dev" +optional = false python-versions = "*" [[package]] name = "chardet" -version = "3.0.4" +version = "4.0.0" description = "Universal encoding detector for Python 2 and 3" -category = "main" -optional = true -python-versions = "*" +category = "dev" +optional = false +python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" [[package]] name = "colorama" -version = "0.4.3" +version = "0.4.4" description = "Cross-platform colored terminal text." category = "main" optional = false @@ -98,7 +101,7 @@ test = ["flake8 (==3.7.8)", "hypothesis (==3.55.3)"] [[package]] name = "coverage" -version = "5.3" +version = "5.4" description = "Code coverage measurement for Python" category = "dev" optional = false @@ -117,7 +120,7 @@ python-versions = ">=2.6, !=3.0.*, !=3.1.*, !=3.2.*" [[package]] name = "dataclasses" -version = "0.7" +version = "0.8" description = "A backport of the dataclasses module for Python 3.6" category = "main" optional = false @@ -127,7 +130,7 @@ python-versions = ">=3.6, <3.7" name = "docutils" version = "0.16" description = "Docutils -- Python Documentation Utilities" -category = "main" +category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" @@ -141,7 +144,7 @@ python-versions = "*" [[package]] name = "flake8" -version = "3.8.3" +version = "3.8.4" description = "the modular source code checker: pep8 pyflakes and co" category = "dev" optional = false @@ -168,36 +171,37 @@ flake8 = "*" name = "idna" version = "2.10" description = "Internationalized Domain Names in Applications (IDNA)" -category = "main" -optional = true +category = "dev" +optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" [[package]] name = "imagesize" version = "1.2.0" description = "Getting image size from png/jpeg/jpeg2000/gif file" -category = "main" -optional = true +category = "dev" +optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" [[package]] name = "importlib-metadata" -version = "1.7.0" +version = "3.4.0" description = "Read metadata from Python packages" category = "dev" optional = false -python-versions = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,>=2.7" +python-versions = ">=3.6" [package.dependencies] +typing-extensions = {version = ">=3.6.4", markers = "python_version < \"3.8\""} zipp = ">=0.5" [package.extras] -docs = ["sphinx", "rst.linker"] -testing = ["packaging", "pep517", "importlib-resources (>=1.3)"] +docs = ["sphinx", "jaraco.packaging (>=8.2)", "rst.linker (>=1.9)"] +testing = ["pytest (>=3.5,!=3.7.3)", "pytest-checkdocs (>=1.2.3)", "pytest-flake8", "pytest-cov", "pytest-enabler", "packaging", "pep517", "pyfakefs", "flufl.flake8", "pytest-black (>=0.3.7)", "pytest-mypy", "importlib-resources (>=1.3)"] [[package]] name = "iniconfig" -version = "1.0.1" +version = "1.1.1" description = "iniconfig: brain-dead simple config-ini parsing" category = "dev" optional = false @@ -219,10 +223,10 @@ xdg_home = ["appdirs (>=1.4.0)"] [[package]] name = "jinja2" -version = "2.11.2" +version = "2.11.3" description = "A very fast and expressive template engine." -category = "main" -optional = true +category = "dev" +optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" [package.dependencies] @@ -235,7 +239,7 @@ i18n = ["Babel (>=0.8)"] name = "lazy-object-proxy" version = "1.4.3" description = "A fast and thorough lazy object proxy." -category = "main" +category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" @@ -243,8 +247,8 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" name = "markupsafe" version = "1.1.1" description = "Safely add untrusted strings to HTML/XML markup." -category = "main" -optional = true +category = "dev" +optional = false python-versions = ">=2.7,!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*" [[package]] @@ -257,29 +261,21 @@ python-versions = "*" [[package]] name = "mdtraj" -version = "1.9.4" +version = "1.9.5" description = "MDTraj: A modern, open library for the analysis of molecular dynamics trajectories" category = "main" optional = false python-versions = "*" [package.dependencies] -astor = "*" +astunparse = "*" numpy = ">=1.6" pyparsing = "*" scipy = "*" -[[package]] -name = "more-itertools" -version = "8.5.0" -description = "More routines for operating on iterables, beyond itertools" -category = "dev" -optional = false -python-versions = ">=3.5" - [[package]] name = "numpy" -version = "1.19.2" +version = "1.19.5" description = "NumPy is the fundamental package for array computing with Python." category = "main" optional = false @@ -287,15 +283,14 @@ python-versions = ">=3.6" [[package]] name = "packaging" -version = "20.4" +version = "20.9" description = "Core utilities for Python packages" -category = "main" +category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" [package.dependencies] pyparsing = ">=2.0.2" -six = "*" [[package]] name = "pep8-naming" @@ -324,7 +319,7 @@ dev = ["pre-commit", "tox"] [[package]] name = "prospector" -version = "1.3.0" +version = "1.3.1" description = "Prospector: python static analysis tool" category = "dev" optional = false @@ -338,9 +333,9 @@ pep8-naming = ">=0.3.3,<=0.10.0" pycodestyle = ">=2.6.0,<2.7.0" pydocstyle = 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"2.0.15" +version = "2.1.0" description = "A Pylint plugin to help Pylint understand the Django web framework" category = "dev" optional = false @@ -474,38 +469,36 @@ python-versions = ">=2.6, !=3.0.*, !=3.1.*, !=3.2.*" [[package]] name = "pytest" -version = "6.0.2" +version = "6.2.2" description = "pytest: simple powerful testing with Python" category = "dev" optional = false -python-versions = ">=3.5" +python-versions = ">=3.6" [package.dependencies] atomicwrites = {version = ">=1.0", markers = "sys_platform == \"win32\""} -attrs = ">=17.4.0" +attrs = ">=19.2.0" colorama = {version = "*", markers = "sys_platform == \"win32\""} importlib-metadata = {version = ">=0.12", markers = "python_version < \"3.8\""} iniconfig = "*" -more-itertools = ">=4.0.0" packaging = "*" -pluggy = ">=0.12,<1.0" +pluggy = ">=0.12,<1.0.0a1" py = ">=1.8.2" toml = "*" [package.extras] -checkqa_mypy = ["mypy (==0.780)"] testing = ["argcomplete", "hypothesis (>=3.56)", "mock", "nose", "requests", "xmlschema"] [[package]] name = "pytest-cov" -version = "2.10.1" +version = "2.11.1" description = "Pytest plugin for measuring coverage." category = "dev" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" [package.dependencies] -coverage = ">=4.4" +coverage = ">=5.2.1" pytest = ">=4.6" [package.extras] @@ -513,33 +506,33 @@ testing = ["fields", "hunter", "process-tests (==2.0.2)", "six", "pytest-xdist", [[package]] name = "pytz" -version = "2020.1" +version = "2021.1" description = "World timezone definitions, modern and historical" -category = "main" -optional = true +category = "dev" +optional = false python-versions = "*" [[package]] name = "pyyaml" -version = "5.3.1" +version = "5.4.1" description = "YAML parser and emitter for Python" -category = "main" +category = "dev" optional = false -python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" +python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, !=3.5.*" [[package]] name = "requests" -version = "2.24.0" +version = "2.25.1" description = "Python HTTP for Humans." -category = "main" -optional = true +category = "dev" +optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" [package.dependencies] certifi = ">=2017.4.17" -chardet = ">=3.0.2,<4" +chardet = ">=3.0.2,<5" idna = ">=2.5,<3" -urllib3 = ">=1.21.1,<1.25.0 || >1.25.0,<1.25.1 || >1.25.1,<1.26" +urllib3 = ">=1.21.1,<1.27" [package.extras] security = ["pyOpenSSL (>=0.14)", "cryptography (>=1.3.4)"] @@ -558,7 +551,7 @@ astroid = ">=1.4" [[package]] name = "rich" -version = "9.2.0" +version = "9.11.0" description = "Render rich text, tables, progress bars, syntax highlighting, markdown and more to the terminal" category = "main" optional = false @@ -567,7 +560,7 @@ python-versions = ">=3.6,<4.0" [package.dependencies] colorama = ">=0.4.0,<0.5.0" commonmark = ">=0.9.0,<0.10.0" -dataclasses = {version = ">=0.7,<0.8", markers = "python_version >= \"3.6\" and python_version < 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[tool.poetry.dev-dependencies] prospector = "^1.3.0" pytest = "^6.0.1" @@ -45,10 +40,10 @@ pytest-cov = "^2.10.1" yapf = "^0.30.0" vulture = "^2.1" rstcheck = "^3.3.1" - -[tool.poetry.extras] -docs = ["sphinx", "sphinx-autoapi", "sphinx-rtd-theme"] -test = ["pytest", "pytest-cov", "prospector", "flake8"] +flake8 = "^3.8.4" +Sphinx = "^3.4.3" +sphinx-autoapi = "^1.5.1" +sphinx-rtd-theme = "^0.5.1" [build-system] requires = ["poetry>=0.12"] From 200a2c0dad1df63fb25e1fb5ee538f7c14fb5783 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 19 Feb 2021 18:00:58 +0000 Subject: [PATCH 171/251] ci: use poetry directly in CI build - skip make --- .github/workflows/python-package.yml | 29 ++++++++++++---------------- 1 file changed, 12 insertions(+), 17 deletions(-) diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index 37cf4a2..d198baa 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -27,33 +27,28 @@ jobs: with: python-version: ${{ matrix.python-version }} - - name: Install pre-install dependencies - run: | - python -m pip install --upgrade pip - pip install poetry wheel - poetry config virtualenvs.in-project true - - - name: Cache venv - uses: actions/cache@v2 - with: - path: .venv - key: ${{ matrix.os }}-${{ matrix.python-version }}-venv-${{ hashFiles('poetry.lock') }} + - name: Install Poetry + uses: snok/install-poetry@v1.1.1 - - name: Install project dependencies + - name: Install project and dependencies run: | - poetry install --no-root --extras docs --extras test + poetry install - name: Test with pytest run: | - make test + poetry run pytest --cov=pycgtool --cov-report= + + - name: Lint with flake8 - stop build if fails + run: | + poetry run prospector --strictness veryhigh --test-warnings --tool pyflakes - - name: Lint with flake8 and prospector + - name: Full lint - don't stop build run: | - make lint + poetry run prospector --strictness veryhigh --test-warnings --member-warnings --max-line-length 120 --zero-exit - name: Test that docs build run: | - make docs + SPHINXBUILD="poetry run sphinx-build" make -C docs html - name: Check that test coverage is above 80% run: | From 74a20c97fb39de7ac305ae9b69124c691c5335e2 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 19 Feb 2021 18:06:38 +0000 Subject: [PATCH 172/251] ci: back to macos-latest - macos 11 is now private --- .github/workflows/python-package.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index d198baa..9eb89a5 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -15,7 +15,7 @@ jobs: fail-fast: false matrix: python-version: [3.6, 3.7, 3.8] - os: [ubuntu-latest, macos-11.0] + os: [ubuntu-latest, macos-latest] runs-on: ${{ matrix.os }} From 4cbd83085c9bdfad923e65999136e536e4a42afb Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 19 Feb 2021 18:15:16 +0000 Subject: [PATCH 173/251] build: bump MDTraj to 1.9.5 This version has fixed the memory allocation issue on macOS --- poetry.lock | 2 +- pyproject.toml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/poetry.lock b/poetry.lock index 33ebef3..01b82fd 100644 --- a/poetry.lock +++ b/poetry.lock @@ -839,7 +839,7 @@ testing = ["pytest (>=3.5,!=3.7.3)", "pytest-checkdocs (>=1.2.3)", "pytest-flake [metadata] lock-version = "1.1" python-versions = "^3.6" -content-hash = "0044f9420dd3853df0c1825feff4bcfdf9733c49173fe9985236c949894558ab" +content-hash = "25e36fbd14f3335226afa65b2d5f62e37fcdf526b4f743bbfff42e6d3a11ba18" [metadata.files] alabaster = [ diff --git a/pyproject.toml b/pyproject.toml index 17dc960..2584ca7 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -30,7 +30,7 @@ python = "^3.6" wheel = "^0.35.1" numpy = "^1.19.1" cython = "^0.29.21" -mdtraj = "^1.9.4" +mdtraj = "^1.9.5" rich = "^9.2.0" [tool.poetry.dev-dependencies] From 7a8a2036effbc9016b6b2345641c2ac56ba535e5 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 19 Feb 2021 18:35:48 +0000 Subject: [PATCH 174/251] build: bump numpy to 1.20 on Python >3.7 Should fix remaining issue with MDTraj on macOS --- poetry.lock | 34 +++++++++++++++++++++++++++++++++- pyproject.toml | 5 ++++- 2 files changed, 37 insertions(+), 2 deletions(-) diff --git a/poetry.lock b/poetry.lock index 01b82fd..d208057 100644 --- a/poetry.lock +++ b/poetry.lock @@ -281,6 +281,14 @@ category = "main" optional = false python-versions = ">=3.6" +[[package]] +name = "numpy" +version = "1.20.1" +description = "NumPy is the fundamental package for array computing with Python." +category = "main" +optional = false +python-versions = ">=3.7" + [[package]] name = "packaging" version = "20.9" @@ -839,7 +847,7 @@ testing = ["pytest (>=3.5,!=3.7.3)", "pytest-checkdocs (>=1.2.3)", "pytest-flake [metadata] lock-version = "1.1" python-versions = "^3.6" -content-hash = 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poetry.lock | 97 +++++++++++++++++++++++++++++++++++++++++++- pycgtool/__main__.py | 37 +++++++++++++++++ pyproject.toml | 1 + 4 files changed, 136 insertions(+), 1 deletion(-) diff --git a/.gitignore b/.gitignore index 6f36e7c..29da604 100644 --- a/.gitignore +++ b/.gitignore @@ -11,6 +11,7 @@ /minenv/ /venv/ *.pyc +poetry.toml # Development and Testing .cache @@ -31,3 +32,4 @@ settings.json .cache/ /notes/ *.offsets +*.pkl diff --git a/poetry.lock b/poetry.lock index d208057..1cc0faf 100644 --- a/poetry.lock +++ b/poetry.lock @@ -235,6 +235,14 @@ MarkupSafe = ">=0.23" [package.extras] i18n = ["Babel (>=0.8)"] +[[package]] +name = "joblib" +version = "1.0.1" +description = "Lightweight pipelining with Python functions" +category = "main" +optional = false +python-versions = ">=3.6" + [[package]] name = "lazy-object-proxy" version = "1.4.3" @@ -259,6 +267,25 @@ category = "dev" optional = false python-versions = "*" +[[package]] +name = "mdplus" +version = "0.0.4" +description = "Tools 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frame._trajectory.atom_slice([atom.index for atom in residue.atoms]).xyz + for residue in frame._trajectory.topology.residues + if residue.name == resname + ]) + + +def train_backmapper(aa_frame: Frame, cg_frame: Frame): + # resname = 'POPC' + # aa_coords = get_coords(aa_frame, resname) + # cg_coords = get_coords(cg_frame, resname) + + cg_subset_traj = cg_frame._trajectory.atom_slice(cg_frame._trajectory.topology.select('resid 1')) + aa_subset_traj = aa_frame._trajectory.atom_slice(aa_frame._trajectory.topology.select('resid 1')) + + cg_subset_traj.save('cg_test.gro') + aa_subset_traj.save('aa_test.gro') + + logger.info('Training backmapper') + backmapper = GLIMPS() + backmapper.fit(cg_subset_traj.xyz, aa_subset_traj.xyz) + logger.info('Finished training backmapper') + + logger.info('Testing backmapper') + backmapped = backmapper.transform(cg_subset_traj.xyz) + aa_subset_traj.xyz = backmapped + aa_subset_traj.save('backmapped.gro') + logger.info('Finished testing backmapper') + + backmapper.save('backmapper.pkl') + + def full_run(config): """Main function of the program PyCGTOOL. @@ -95,9 +130,11 @@ def full_run(config): trajectory_file=config.trajectory, # May be None frame_start=config.begin, frame_end=config.end) + frame._trajectory.make_molecules_whole(inplace=True) if config.mapping: cg_frame, mapping = mapping_loop(frame, config) + train_backmapper(frame, cg_frame) else: logger.info('Skipping AA->CG mapping') diff --git a/pyproject.toml b/pyproject.toml index 3db3f8c..52fe41c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -35,6 +35,7 @@ numpy = [ cython = "^0.29.21" mdtraj = "^1.9.5" rich = "^9.2.0" +mdplus = { git = "https://bitbucket.org/claughton/mdplus.git" } [tool.poetry.dev-dependencies] prospector = "^1.3.0" From 45500a2045a22ab7b7262a8d1b61aa1536aa7e8b Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 20 Feb 2021 16:13:20 +0000 Subject: [PATCH 176/251] refactor: move __main__ code into class Avoids passing so much data around manually --- pycgtool/__main__.py | 197 ++++++++++++++++++++++--------------------- 1 file changed, 99 insertions(+), 98 deletions(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index 102e94f..b483597 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -24,128 +24,127 @@ class ArgumentValidationError(ValueError): """Exception raised for invalid combinations of command line arguments.""" -def get_output_filepath(ext: str, config) -> pathlib.Path: - """Get file path for an output file by extension. +class PyCGTOOL: + def __init__(self, config): + self.config = config - :param ext: - :param config: Program arguments from argparse - """ - out_dir = pathlib.Path(config.out_dir) - return out_dir.joinpath(config.output_name + '.' + ext) + def get_output_filepath(self, ext: str) -> pathlib.Path: + """Get file path for an output file by extension. + :param ext: + """ + out_dir = pathlib.Path(self.config.out_dir) + return out_dir.joinpath(self.config.output_name + '.' + ext) -def measure_bonds(frame: Frame, mapping: typing.Optional[Mapping], - config) -> None: - """Measure bonds at the end of a run. - :param frame: - :param mapping: - :param config: Program arguments from argparse - """ - bonds = BondSet(config.bondset, config) - bonds.apply(frame) - - if config.mapping and config.trajectory: - # Only perform Boltzmann Inversion if we have a mapping and a trajectory. - # Otherwise we get infinite force constants. - logger.info('Starting Boltzmann Inversion') - bonds.boltzmann_invert() - logger.info('Finished Boltzmann Inversion') - - if config.output_forcefield: - logger.info("Writing GROMACS forcefield directory") - out_dir = pathlib.Path(config.out_dir) - forcefield = ForceField(config.output_name, dir_path=out_dir) - forcefield.write(config.output_name, mapping, bonds) - logger.info("Finished writing GROMACS forcefield directory") + def measure_bonds(self, frame: Frame, mapping: typing.Optional[Mapping]) -> None: + """Measure bonds at the end of a run. - else: - bonds.write_itp(get_output_filepath('itp', config), - mapping=mapping) + :param frame: + :param mapping: + """ + bonds = BondSet(self.config.bondset, self.config) + bonds.apply(frame) - if config.dump_measurements: - logger.info('Writing bond measurements to file') - bonds.dump_values(config.dump_n_values, config.out_dir) - logger.info('Finished writing bond measurements to file') + if self.config.mapping and self.config.trajectory: + # Only perform Boltzmann Inversion if we have a mapping and a trajectory. + # Otherwise we get infinite force constants. + logger.info('Starting Boltzmann Inversion') + bonds.boltzmann_invert() + logger.info('Finished Boltzmann Inversion') + if self.config.output_forcefield: + logger.info("Writing GROMACS forcefield directory") + out_dir = pathlib.Path(self.config.out_dir) + forcefield = ForceField(self.config.output_name, dir_path=out_dir) + forcefield.write(self.config.output_name, mapping, bonds) + logger.info("Finished writing GROMACS forcefield directory") -def mapping_loop(frame: Frame, config) -> typing.Tuple[Frame, Mapping]: - """Perform mapping loop over input trajectory. + else: + bonds.write_itp(self.get_output_filepath('itp'), + mapping=mapping) - :param frame: - :param config: Program arguments from argparse - """ - logger.info('Starting AA->CG mapping') - mapping = Mapping(config.mapping, config, itp_filename=config.itp) + if self.config.dump_measurements: + logger.info('Writing bond measurements to file') + bonds.dump_values(self.config.dump_n_values, self.config.out_dir) + logger.info('Finished writing bond measurements to file') - cg_frame = mapping.apply(frame) - cg_frame.save(get_output_filepath('gro', config), frame_number=0) - logging.info('Finished AA->CG mapping') - return cg_frame, mapping + def mapping_loop(self, frame: Frame) -> typing.Tuple[Frame, Mapping]: + """Perform mapping loop over input trajectory. + :param frame: + """ + logger.info('Starting AA->CG mapping') + mapping = Mapping(self.config.mapping, self.config, itp_filename=self.config.itp) -def get_coords(frame: Frame, resname: str) -> np.ndarray: - return np.concatenate([ - frame._trajectory.atom_slice([atom.index for atom in residue.atoms]).xyz - for residue in frame._trajectory.topology.residues - if residue.name == resname - ]) + cg_frame = mapping.apply(frame) + cg_frame.save(self.get_output_filepath('gro'), frame_number=0) + logging.info('Finished AA->CG mapping') + self.train_backmapper(frame, cg_frame) -def train_backmapper(aa_frame: Frame, cg_frame: Frame): - # resname = 'POPC' - # aa_coords = get_coords(aa_frame, resname) - # cg_coords = get_coords(cg_frame, resname) + return cg_frame, mapping - cg_subset_traj = cg_frame._trajectory.atom_slice(cg_frame._trajectory.topology.select('resid 1')) - aa_subset_traj = aa_frame._trajectory.atom_slice(aa_frame._trajectory.topology.select('resid 1')) - cg_subset_traj.save('cg_test.gro') - aa_subset_traj.save('aa_test.gro') + def get_coords(self, frame: Frame, resname: str) -> np.ndarray: + return np.concatenate([ + frame._trajectory.atom_slice([atom.index for atom in residue.atoms]).xyz + for residue in frame._trajectory.topology.residues + if residue.name == resname + ]) - logger.info('Training backmapper') - backmapper = GLIMPS() - backmapper.fit(cg_subset_traj.xyz, aa_subset_traj.xyz) - logger.info('Finished training backmapper') - logger.info('Testing backmapper') - backmapped = backmapper.transform(cg_subset_traj.xyz) - aa_subset_traj.xyz = backmapped - aa_subset_traj.save('backmapped.gro') - logger.info('Finished testing backmapper') + def train_backmapper(self, aa_frame: Frame, cg_frame: Frame): + # resname = 'POPC' + # aa_coords = get_coords(aa_frame, resname) + # cg_coords = get_coords(cg_frame, resname) - backmapper.save('backmapper.pkl') + cg_subset_traj = cg_frame._trajectory.atom_slice(cg_frame._trajectory.topology.select('resid 1')) + aa_subset_traj = aa_frame._trajectory.atom_slice(aa_frame._trajectory.topology.select('resid 1')) + cg_subset_traj.save('cg_test.gro') + aa_subset_traj.save('aa_test.gro') -def full_run(config): - """Main function of the program PyCGTOOL. + logger.info('Training backmapper') + backmapper = GLIMPS() + backmapper.fit(cg_subset_traj.xyz, aa_subset_traj.xyz) + logger.info('Finished training backmapper') - Performs the complete AA->CG mapping and outputs a files dependent on given input. + logger.info('Testing backmapper') + backmapped = backmapper.transform(cg_subset_traj.xyz) + aa_subset_traj.xyz = backmapped + aa_subset_traj.save('backmapped.gro') + logger.info('Finished testing backmapper') - :param config: Program arguments from argparse - """ - frame = Frame( - topology_file=config.topology, - trajectory_file=config.trajectory, # May be None - frame_start=config.begin, - frame_end=config.end) - frame._trajectory.make_molecules_whole(inplace=True) + backmapper.save(self.get_output_filepath('backmapper.pkl')) - if config.mapping: - cg_frame, mapping = mapping_loop(frame, config) - train_backmapper(frame, cg_frame) - else: - logger.info('Skipping AA->CG mapping') - mapping = None - cg_frame = frame + def full_run(self): + """Main function of the program PyCGTOOL. - if config.output_xtc: - cg_frame.save(get_output_filepath('xtc', config)) + Performs the complete AA->CG mapping and outputs a files dependent on given input. + """ + frame = Frame( + topology_file=self.config.topology, + trajectory_file=self.config.trajectory, # May be None + frame_start=self.config.begin, + frame_end=self.config.end) + frame._trajectory.make_molecules_whole(inplace=True) - if config.bondset: - measure_bonds(cg_frame, mapping, config) + if self.config.mapping: + cg_frame, mapping = self.mapping_loop(frame) + + else: + logger.info('Skipping AA->CG mapping') + mapping = None + cg_frame = frame + + if self.config.output_xtc: + cg_frame.save(self.get_output_filepath('xtc')) + + if self.config.bondset: + self.measure_bonds(cg_frame, mapping) class BooleanAction(argparse.Action): @@ -280,7 +279,7 @@ def main(): logging.basicConfig(level=args.log_level, format='%(message)s', datefmt='[%X]', - handlers=[RichHandler()]) + handlers=[RichHandler(rich_tracebacks=True)]) banner = """\ _____ _____ _____ _______ ____ ____ _ @@ -305,19 +304,21 @@ def main(): logger.info(30 * '-') try: + pycgtool = PyCGTOOL(args) + if args.profile: with cProfile.Profile() as profiler: - full_run(args) + pycgtool.full_run() profiler.dump_stats('gprof.out') else: - full_run(args) + pycgtool.full_run() logger.info('Finished processing - goodbye!') except Exception as exc: - logger.error(exc) + logger.exception(exc) if __name__ == "__main__": From 2992e1daf44a2a7c1136553c8816eb7dfa43771f Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 20 Feb 2021 19:54:16 +0000 Subject: [PATCH 177/251] refactor: clean up flow in __main__ --- pycgtool/__main__.py | 140 +++++++++++++++++++------------------------ pycgtool/frame.py | 14 +++-- pycgtool/mapping.py | 4 ++ 3 files changed, 75 insertions(+), 83 deletions(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index b483597..412b83e 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -6,7 +6,7 @@ import pathlib import sys import textwrap -import typing +import time from mdplus.multiscale import GLIMPS import numpy as np @@ -28,6 +28,33 @@ class PyCGTOOL: def __init__(self, config): self.config = config + self.in_frame = Frame( + topology_file=self.config.topology, + trajectory_file=self.config.trajectory, # May be None + frame_start=self.config.begin, + frame_end=self.config.end) + + self.mapping = None + self.out_frame = self.in_frame + if self.config.mapping: + self.mapping = Mapping(self.config.mapping, + self.config, + itp_filename=self.config.itp) + self.out_frame = self.mapping.apply(self.in_frame) + self.out_frame.save(self.get_output_filepath('gro'), + frame_number=0) + + if self.out_frame.n_frames > 1: + self.train_backmapper(self.in_frame, self.out_frame) + + self.bondset = None + if self.config.bondset: + self.bondset = BondSet(self.config.bondset, self.config) + self.measure_bonds() + + if self.config.output_xtc: + self.out_frame.save(self.get_output_filepath('xtc')) + def get_output_filepath(self, ext: str) -> pathlib.Path: """Get file path for an output file by extension. @@ -36,117 +63,73 @@ def get_output_filepath(self, ext: str) -> pathlib.Path: out_dir = pathlib.Path(self.config.out_dir) return out_dir.joinpath(self.config.output_name + '.' + ext) + def measure_bonds(self) -> None: + """Measure bonds at the end of a run.""" + self.bondset.apply(self.out_frame) - def measure_bonds(self, frame: Frame, mapping: typing.Optional[Mapping]) -> None: - """Measure bonds at the end of a run. - - :param frame: - :param mapping: - """ - bonds = BondSet(self.config.bondset, self.config) - bonds.apply(frame) - - if self.config.mapping and self.config.trajectory: + if self.mapping is not None and self.out_frame.n_frames > 1: # Only perform Boltzmann Inversion if we have a mapping and a trajectory. # Otherwise we get infinite force constants. logger.info('Starting Boltzmann Inversion') - bonds.boltzmann_invert() + self.bondset.boltzmann_invert() logger.info('Finished Boltzmann Inversion') if self.config.output_forcefield: logger.info("Writing GROMACS forcefield directory") out_dir = pathlib.Path(self.config.out_dir) - forcefield = ForceField(self.config.output_name, dir_path=out_dir) - forcefield.write(self.config.output_name, mapping, bonds) + forcefield = ForceField(self.config.output_name, + dir_path=out_dir) + forcefield.write(self.config.output_name, self.mapping, + self.bondset) logger.info("Finished writing GROMACS forcefield directory") else: - bonds.write_itp(self.get_output_filepath('itp'), - mapping=mapping) + self.bondset.write_itp(self.get_output_filepath('itp'), + mapping=self.mapping) if self.config.dump_measurements: logger.info('Writing bond measurements to file') - bonds.dump_values(self.config.dump_n_values, self.config.out_dir) + self.bondset.dump_values(self.config.dump_n_values, + self.config.out_dir) logger.info('Finished writing bond measurements to file') - - def mapping_loop(self, frame: Frame) -> typing.Tuple[Frame, Mapping]: - """Perform mapping loop over input trajectory. - - :param frame: - """ - logger.info('Starting AA->CG mapping') - mapping = Mapping(self.config.mapping, self.config, itp_filename=self.config.itp) - - cg_frame = mapping.apply(frame) - cg_frame.save(self.get_output_filepath('gro'), frame_number=0) - logging.info('Finished AA->CG mapping') - - self.train_backmapper(frame, cg_frame) - - return cg_frame, mapping - - def get_coords(self, frame: Frame, resname: str) -> np.ndarray: return np.concatenate([ - frame._trajectory.atom_slice([atom.index for atom in residue.atoms]).xyz + frame._trajectory.atom_slice( + [atom.index for atom in residue.atoms]).xyz for residue in frame._trajectory.topology.residues if residue.name == resname ]) - def train_backmapper(self, aa_frame: Frame, cg_frame: Frame): # resname = 'POPC' # aa_coords = get_coords(aa_frame, resname) # cg_coords = get_coords(cg_frame, resname) - cg_subset_traj = cg_frame._trajectory.atom_slice(cg_frame._trajectory.topology.select('resid 1')) - aa_subset_traj = aa_frame._trajectory.atom_slice(aa_frame._trajectory.topology.select('resid 1')) + cg_subset_traj = cg_frame._trajectory.atom_slice( + cg_frame._trajectory.topology.select('resid 0')) + aa_subset_traj = aa_frame._trajectory.atom_slice( + aa_frame._trajectory.topology.select('resid 0')) cg_subset_traj.save('cg_test.gro') aa_subset_traj.save('aa_test.gro') logger.info('Training backmapper') - backmapper = GLIMPS() + # Param x_valence is approximate number of bonds per CG bead + # Values greater than 2 fail for small molecules e.g. sugar test case + backmapper = GLIMPS(x_valence=2) backmapper.fit(cg_subset_traj.xyz, aa_subset_traj.xyz) logger.info('Finished training backmapper') - logger.info('Testing backmapper') - backmapped = backmapper.transform(cg_subset_traj.xyz) - aa_subset_traj.xyz = backmapped - aa_subset_traj.save('backmapped.gro') - logger.info('Finished testing backmapper') + # logger.info('Testing backmapper') + # backmapped = backmapper.transform(cg_subset_traj.xyz) + # aa_subset_traj.xyz = backmapped + # aa_subset_traj.save('backmapped.gro') + # logger.info('Finished testing backmapper') backmapper.save(self.get_output_filepath('backmapper.pkl')) - def full_run(self): - """Main function of the program PyCGTOOL. - - Performs the complete AA->CG mapping and outputs a files dependent on given input. - """ - frame = Frame( - topology_file=self.config.topology, - trajectory_file=self.config.trajectory, # May be None - frame_start=self.config.begin, - frame_end=self.config.end) - frame._trajectory.make_molecules_whole(inplace=True) - - if self.config.mapping: - cg_frame, mapping = self.mapping_loop(frame) - - else: - logger.info('Skipping AA->CG mapping') - mapping = None - cg_frame = frame - - if self.config.output_xtc: - cg_frame.save(self.get_output_filepath('xtc')) - - if self.config.bondset: - self.measure_bonds(cg_frame, mapping) - - class BooleanAction(argparse.Action): """Set up a boolean argparse argument with matching `--no` argument. @@ -274,6 +257,7 @@ def validate_arguments(args): def main(): + start_time = time.time() args = parse_arguments(sys.argv[1:]) logging.basicConfig(level=args.log_level, @@ -281,7 +265,7 @@ def main(): datefmt='[%X]', handlers=[RichHandler(rich_tracebacks=True)]) - banner = """\ + banner = r""" _____ _____ _____ _______ ____ ____ _ | __ \ / ____/ ____|__ __/ __ \ / __ \| | | |__) | _| | | | __ | | | | | | | | | | @@ -304,17 +288,19 @@ def main(): logger.info(30 * '-') try: - pycgtool = PyCGTOOL(args) - if args.profile: with cProfile.Profile() as profiler: - pycgtool.full_run() + pycgtool = PyCGTOOL(args) profiler.dump_stats('gprof.out') else: - pycgtool.full_run() + pycgtool = PyCGTOOL(args) + elapsed_time = time.time() - start_time + logger.info( + f'Processed {pycgtool.out_frame.n_frames} frames in {elapsed_time:.2f}s' + ) logger.info('Finished processing - goodbye!') except Exception as exc: diff --git a/pycgtool/frame.py b/pycgtool/frame.py index eb212ef..e7ede1c 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -15,6 +15,8 @@ np.seterr(all="raise") +PathLike = typing.Union[pathlib.Path, str] + class UnsupportedFormatException(Exception): """Exception raised when a topology/trajectory format cannot be parsed.""" @@ -35,10 +37,8 @@ def __init__(self, msg=None): class Frame: """Load and store data from a simulation trajectory.""" def __init__(self, - topology_file: typing.Optional[typing.Union[pathlib.Path, - str]] = None, - trajectory_file: typing.Optional[typing.Union[pathlib.Path, - str]] = None, + topology_file: typing.Optional[PathLike] = None, + trajectory_file: typing.Optional[PathLike] = None, frame_start: int = 0, frame_end: typing.Optional[int] = None): """Load a simulation trajectory. @@ -60,8 +60,10 @@ def __init__(self, logging.info('Loading trajectory file - this may take a while') self._trajectory = mdtraj.load(str(trajectory_file), top=self._topology) - self._slice_trajectory(frame_start, frame_end) - logging.info('Finished loading trajectory file') + self._trajectory = self._slice_trajectory(frame_start, frame_end) + logging.info( + 'Finished loading trajectory file - loaded %d frames', + self._trajectory.n_frames) except ValueError as exc: raise NonMatchingSystemError from exc diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index d47508d..f991af7 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -344,6 +344,7 @@ def _cg_frame_setup( :param aa_residues: Iterable of atomistic residues to map from :return: New CG Frame instance """ + logger.info('Initialising output frame') cg_frame = Frame() missing_mappings = set() @@ -364,6 +365,7 @@ def _cg_frame_setup( for bmap in mol_map: cg_frame.add_atom(bmap.name, None, cg_res) + logger.info('Finished initialising output frame') return cg_frame def apply(self, frame: Frame, cg_frame: typing.Optional[Frame] = None): @@ -385,6 +387,7 @@ def apply(self, frame: Frame, cg_frame: typing.Optional[Frame] = None): if not np.all(unitcell_lengths): unitcell_lengths = None + logger.info('Applying AA->CG mapping') residues_to_map = (res for res in frame.residues if res.name in self._mappings) for aa_res, cg_res in zip(residues_to_map, cg_frame.residues): @@ -417,6 +420,7 @@ def apply(self, frame: Frame, cg_frame: typing.Optional[Frame] = None): cg_frame.build_trajectory() + logger.info('Finished applying AA->CG mapping') return cg_frame From 0dbce7d50e35fa1ffed959a40f7c9a2aa6dda873 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 20 Feb 2021 19:54:37 +0000 Subject: [PATCH 178/251] fix: update tests to match refactoring in __main__ --- test/test_pycgtool.py | 20 +++++++++++++++----- 1 file changed, 15 insertions(+), 5 deletions(-) diff --git a/test/test_pycgtool.py b/test/test_pycgtool.py index d0e7db3..55eae22 100644 --- a/test/test_pycgtool.py +++ b/test/test_pycgtool.py @@ -68,7 +68,9 @@ def test_map_only(self): 'bnd': None, }) - main.full_run(args) + # Equivalent to + # pycgtool -m --output-xtc + main.PyCGTOOL(args) self.assertTrue( util.compare_trajectories( @@ -81,7 +83,9 @@ def test_full(self): tmp_path = pathlib.Path(tmpdir) args = get_args('sugar', tmp_path) - main.full_run(args) + # Equivalent to + # pycgtool -m -b + main.PyCGTOOL(args) self.assertTrue( util.cmp_file_whitespace_float( @@ -103,7 +107,9 @@ def test_full_no_traj(self): 'trajectory': None, }) - main.full_run(args) + # Equivalent to + # pycgtool -m -b + main.PyCGTOOL(args) self.assertFalse(tmp_path.joinpath('out.itp').exists()) @@ -121,7 +127,9 @@ def test_measure_only(self): 'trajectory': None, }) - main.full_run(args) + # Equivalent to + # pycgtool -b + main.PyCGTOOL(args) # Does not produce itp file self.assertFalse(tmp_path.joinpath('out.itp').exists()) @@ -145,7 +153,9 @@ def test_forcefield(self): 'output_forcefield': True, }) - main.full_run(args) + # Equivalent to + # pycgtool -m -b --output-forcefield + main.PyCGTOOL(args) # Does not produce itp file self.assertFalse(tmp_path.joinpath('out.itp').exists()) From b19c5324638b5dc2ec544a6c2fc7779089a27dee Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 21 Feb 2021 13:04:15 +0000 Subject: [PATCH 179/251] style: resolve a couple of linting complaints --- pycgtool/__main__.py | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index 412b83e..d339bfe 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -45,7 +45,7 @@ def __init__(self, config): frame_number=0) if self.out_frame.n_frames > 1: - self.train_backmapper(self.in_frame, self.out_frame) + self.train_backmapper() self.bondset = None if self.config.bondset: @@ -93,7 +93,8 @@ def measure_bonds(self) -> None: self.config.out_dir) logger.info('Finished writing bond measurements to file') - def get_coords(self, frame: Frame, resname: str) -> np.ndarray: + @staticmethod + def get_coords(frame: Frame, resname: str) -> np.ndarray: return np.concatenate([ frame._trajectory.atom_slice( [atom.index for atom in residue.atoms]).xyz @@ -101,15 +102,16 @@ def get_coords(self, frame: Frame, resname: str) -> np.ndarray: if residue.name == resname ]) - def train_backmapper(self, aa_frame: Frame, cg_frame: Frame): + def train_backmapper(self): # resname = 'POPC' # aa_coords = get_coords(aa_frame, resname) # cg_coords = get_coords(cg_frame, resname) + sel = 'resid 0' - cg_subset_traj = cg_frame._trajectory.atom_slice( - cg_frame._trajectory.topology.select('resid 0')) - aa_subset_traj = aa_frame._trajectory.atom_slice( - aa_frame._trajectory.topology.select('resid 0')) + aa_subset_traj = self.in_frame._trajectory.atom_slice( + self.in_frame._trajectory.topology.select(sel)) + cg_subset_traj = self.out_frame._trajectory.atom_slice( + self.out_frame._trajectory.topology.select(sel)) cg_subset_traj.save('cg_test.gro') aa_subset_traj.save('aa_test.gro') @@ -143,13 +145,12 @@ def __call__(self, parser, namespace, values, option_string=None): def parse_arguments(arg_list): + # yapf: disable parser = argparse.ArgumentParser( formatter_class=argparse.ArgumentDefaultsHelpFormatter, - description= - "Generate coarse-grained molecular dynamics models from atomistic trajectories." + description="Generate coarse-grained molecular dynamics models from atomistic trajectories." ) - # yapf: disable # Input files input_files = parser.add_argument_group("input files") @@ -298,9 +299,8 @@ def main(): pycgtool = PyCGTOOL(args) elapsed_time = time.time() - start_time - logger.info( - f'Processed {pycgtool.out_frame.n_frames} frames in {elapsed_time:.2f}s' - ) + logger.info('Processed %d frames in %.2f s', + pycgtool.out_frame.n_frames, elapsed_time) logger.info('Finished processing - goodbye!') except Exception as exc: From 65d1b348f0fa333e29b65f92008452534a84db32 Mon Sep 17 00:00:00 2001 From: James Graham Date: Wed, 17 Mar 2021 17:56:20 +0000 Subject: [PATCH 180/251] build: downgrade astunparse due to MDTraj issue Version 1.6.3 prevents MDTraj atom selection from working correctly --- poetry.lock | 223 +++++++++++++++++++++++++------------------------ pyproject.toml | 1 + 2 files changed, 113 insertions(+), 111 deletions(-) diff --git a/poetry.lock b/poetry.lock index 1cc0faf..0ccc959 100644 --- a/poetry.lock +++ b/poetry.lock @@ -22,7 +22,7 @@ wrapt = ">=1.11,<2.0" [[package]] name = "astunparse" -version = "1.6.3" +version = "1.6.2" description = "An AST unparser for Python" category = "main" optional = false @@ -101,7 +101,7 @@ test = ["flake8 (==3.7.8)", "hypothesis (==3.55.3)"] [[package]] name = "coverage" -version = "5.4" +version = "5.5" description = "Code coverage measurement for Python" category = "dev" optional = false @@ -112,7 +112,7 @@ toml = ["toml"] [[package]] name = "cython" -version = "0.29.21" +version = "0.29.22" description = "The Cython compiler for writing C extensions for the Python language." category = "main" optional = false @@ -185,7 +185,7 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" [[package]] name = "importlib-metadata" -version = "3.4.0" +version = "3.7.3" description = "Read metadata from Python packages" category = "dev" optional = false @@ -269,7 +269,7 @@ python-versions = "*" [[package]] name = "mdplus" -version = "0.0.4" +version = "0.0.5" description = "Tools for molecular dynamics simulation setup and analysis." category = "main" optional = false @@ -284,7 +284,7 @@ scipy = "*" type = "git" url = "https://bitbucket.org/claughton/mdplus.git" reference = "master" -resolved_reference = "acd94bb4988011f37724bdbd9f63e62f83c56c95" +resolved_reference = "279d2f07686be0f0e5e15573a53bbebee75c8d27" [[package]] name = "mdtraj" @@ -422,7 +422,7 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" [[package]] name = "pygments" -version = "2.8.0" +version = "2.8.1" description = "Pygments is a syntax highlighting package written in Python." category = "main" optional = false @@ -586,7 +586,7 @@ astroid = ">=1.4" [[package]] name = "rich" -version = "9.11.0" +version = "9.13.0" description = "Render rich text, tables, progress bars, syntax highlighting, markdown and more to the terminal" category = "main" optional = false @@ -673,7 +673,7 @@ python-versions = "*" [[package]] name = "sphinx" -version = "3.5.1" +version = "3.5.2" description = "Python documentation generator" category = "dev" optional = false @@ -849,16 +849,16 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" [[package]] name = "urllib3" -version = "1.26.3" +version = "1.26.4" 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"sha256:3607921face881ba3e026887d8150cca609d517579abe052ac81fc5aeffdbd76"}, ] diff --git a/pyproject.toml b/pyproject.toml index 52fe41c..e038d98 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -33,6 +33,7 @@ numpy = [ { version = "^1.20.0", python = ">=3.7" } # But 1.20 should resolve issue with MDTraj on macOS ] cython = "^0.29.21" +astunparse = "1.6.2" # See https://github.com/mdtraj/mdtraj/issues/1613 mdtraj = "^1.9.5" rich = "^9.2.0" mdplus = { git = "https://bitbucket.org/claughton/mdplus.git" } From 4639bcd69534e305d4030362dff08d7a108cd736 Mon Sep 17 00:00:00 2001 From: James Graham Date: Wed, 17 Mar 2021 18:25:11 +0000 Subject: [PATCH 181/251] refactor: add backmapper resname to CLI --- pycgtool/__main__.py | 31 ++++++------------------------- 1 file changed, 6 insertions(+), 25 deletions(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index d339bfe..6a10bd5 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -44,8 +44,8 @@ def __init__(self, config): self.out_frame.save(self.get_output_filepath('gro'), frame_number=0) - if self.out_frame.n_frames > 1: - self.train_backmapper() + if self.config.backmapper_resname and self.out_frame.n_frames > 1: + self.train_backmapper(self.config.resname) self.bondset = None if self.config.bondset: @@ -93,29 +93,14 @@ def measure_bonds(self) -> None: self.config.out_dir) logger.info('Finished writing bond measurements to file') - @staticmethod - def get_coords(frame: Frame, resname: str) -> np.ndarray: - return np.concatenate([ - frame._trajectory.atom_slice( - [atom.index for atom in residue.atoms]).xyz - for residue in frame._trajectory.topology.residues - if residue.name == resname - ]) - - def train_backmapper(self): - # resname = 'POPC' - # aa_coords = get_coords(aa_frame, resname) - # cg_coords = get_coords(cg_frame, resname) - sel = 'resid 0' + def train_backmapper(self, resname: str): + sel = f'resname {resname}' aa_subset_traj = self.in_frame._trajectory.atom_slice( self.in_frame._trajectory.topology.select(sel)) cg_subset_traj = self.out_frame._trajectory.atom_slice( self.out_frame._trajectory.topology.select(sel)) - cg_subset_traj.save('cg_test.gro') - aa_subset_traj.save('aa_test.gro') - logger.info('Training backmapper') # Param x_valence is approximate number of bonds per CG bead # Values greater than 2 fail for small molecules e.g. sugar test case @@ -123,12 +108,6 @@ def train_backmapper(self): backmapper.fit(cg_subset_traj.xyz, aa_subset_traj.xyz) logger.info('Finished training backmapper') - # logger.info('Testing backmapper') - # backmapped = backmapper.transform(cg_subset_traj.xyz) - # aa_subset_traj.xyz = backmapped - # aa_subset_traj.save('backmapped.gro') - # logger.info('Finished testing backmapper') - backmapper.save(self.get_output_filepath('backmapper.pkl')) @@ -198,6 +177,8 @@ def parse_arguments(arg_list): mapping_options.add_argument("--virtual-map-center", default="geom", choices=["geom", "mass"], help="Virtual site mapping method") + mapping_options.add_argument("--backmapper-resname", default=None, + help="Residue name for which to train a backmapper") # Bond options bond_options = parser.add_argument_group("bond options") From bb276195d9f1f76668d3133607a49f07ce4a8de4 Mon Sep 17 00:00:00 2001 From: James Graham Date: Wed, 17 Mar 2021 19:18:05 +0000 Subject: [PATCH 182/251] fix(ci): remove unused numpy import --- pycgtool/__main__.py | 1 - 1 file changed, 1 deletion(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index 6a10bd5..b2b589c 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -9,7 +9,6 @@ import time from mdplus.multiscale import GLIMPS -import numpy as np from rich.logging import RichHandler from .frame import Frame From 6f42f355135fc90183028743f5df87d5294eaeef Mon Sep 17 00:00:00 2001 From: James Graham Date: Wed, 17 Mar 2021 21:15:00 +0000 Subject: [PATCH 183/251] refactor: add warning that backmap is experimental Also remove unused --map-only CLI option --- docs/source/index.rst | 1 - pycgtool/__main__.py | 17 ++++++++++------- 2 files changed, 10 insertions(+), 8 deletions(-) diff --git a/docs/source/index.rst b/docs/source/index.rst index fc11bdb..9050812 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -165,7 +165,6 @@ Option Description Values output_name Base name of output files **out**, any string output Coordinate output format **gro** output_xtc Should a pseudo-CG XTC be created **False**, True -map_only Run in mapping-only mode **False**, True map_center Mapping method **geom**, mass virtual_map_center Virtual site mapping method **geom**, mass constr_threshold Convert stiff bonds to constraints over **100000**, any number diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index b2b589c..77f770a 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -168,8 +168,6 @@ def parse_arguments(arg_list): # Mapping options mapping_options = parser.add_argument_group("mapping options") - mapping_options.add_argument("--map-only", '--no-map-only', default=False, action=BooleanAction, - help="Run in mapping-only mode?") mapping_options.add_argument("--map-center", default="geom", choices=["geom", "mass", "first"], help="Mapping method") @@ -182,7 +180,7 @@ def parse_arguments(arg_list): # Bond options bond_options = parser.add_argument_group("bond options") - bond_options.add_argument("--constr_threshold", type=float, default=100000, + bond_options.add_argument("--constr-threshold", type=float, default=100000, help="Convert bonds with force constants over [value] to constraints") bond_options.add_argument("--temperature", type=float, default=310, help="Temperature of reference simulation") @@ -227,12 +225,17 @@ def validate_arguments(args): """ if not args.dump_measurements: args.dump_measurements = bool(args.bondset) and not bool(args.mapping) - - if not args.map_only: - args.map_only = not bool(args.bondset) + logger.info( + 'Argument --dump-measurements has been set because you have provided a bondset but no mapping' + ) if not args.mapping and not args.bondset: - raise ArgumentValidationError("One or both of -m and -b is required.") + raise ArgumentValidationError('One or both of -m and -b is required') + + if args.backmapper_resname: + logger.warning( + 'Backmapping is an experimental feature and has not yet been fully validated' + ) return args From a89d2cee5e789ad7c85f593f1a8b9d73ba1e50e6 Mon Sep 17 00:00:00 2001 From: James Graham Date: Thu, 18 Mar 2021 19:21:28 +0000 Subject: [PATCH 184/251] fix: cast unitcell to float32 to avoid numpy warn --- pycgtool/frame.py | 6 +++++- test/test_bondset.py | 2 +- 2 files changed, 6 insertions(+), 2 deletions(-) diff --git a/pycgtool/frame.py b/pycgtool/frame.py index e7ede1c..8aa7275 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -119,6 +119,10 @@ def _load_trajectory(self) -> None: self.time = traj.time + # Cast unitcell vectors to float32 to avoid warning - they're currently float64 + if traj.unitcell_vectors is not None: + traj.unitcell_vectors = traj.unitcell_vectors.astype(np.float32) + @property def residues(self): """Residues in the frame topology.""" @@ -204,7 +208,7 @@ def save(self, def build_trajectory(self) -> None: """Build an MDTraj trajectory from atom coordinates and the values stored as attributes on this frame.""" - xyz = np.array([atom.coords for atom in self._topology.atoms]) + xyz = np.array([atom.coords for atom in self._topology.atoms], dtype=np.float32) # We currently have axes: 0 - each atom, 1 - timestep, 2 - xyz coords # Need to convert to axes: 0 - timestep, 1 - each atom, 2 - xyz coords diff --git a/test/test_bondset.py b/test/test_bondset.py index aa34785..d990b52 100644 --- a/test/test_bondset.py +++ b/test/test_bondset.py @@ -1,9 +1,9 @@ -import unittest import math import os import pathlib import tempfile +import unittest from pycgtool.bondset import BondSet from pycgtool.frame import Frame From 320e7da20e9d750390f8e743b7a9498bd071b69d Mon Sep 17 00:00:00 2001 From: James Graham Date: Thu, 18 Mar 2021 19:44:45 +0000 Subject: [PATCH 185/251] refactor: split up main init method --- .gitignore | 1 + pycgtool/__main__.py | 33 +++++++++++++++++++-------------- pycgtool/frame.py | 2 +- 3 files changed, 21 insertions(+), 15 deletions(-) diff --git a/.gitignore b/.gitignore index 29da604..2b742f2 100644 --- a/.gitignore +++ b/.gitignore @@ -7,6 +7,7 @@ *.offsets # Dependencies and runtime +/.venv/ /env/ /minenv/ /venv/ diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index 77f770a..52f8574 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -7,6 +7,7 @@ import sys import textwrap import time +import typing from mdplus.multiscale import GLIMPS from rich.logging import RichHandler @@ -16,6 +17,8 @@ from .bondset import BondSet from .forcefield import ForceField +PathLike = typing.Union[pathlib.Path, str] + logger = logging.getLogger(__name__) @@ -36,15 +39,7 @@ def __init__(self, config): self.mapping = None self.out_frame = self.in_frame if self.config.mapping: - self.mapping = Mapping(self.config.mapping, - self.config, - itp_filename=self.config.itp) - self.out_frame = self.mapping.apply(self.in_frame) - self.out_frame.save(self.get_output_filepath('gro'), - frame_number=0) - - if self.config.backmapper_resname and self.out_frame.n_frames > 1: - self.train_backmapper(self.config.resname) + self.mapping, self.out_frame = self.apply_mapping(self.in_frame) self.bondset = None if self.config.bondset: @@ -54,14 +49,24 @@ def __init__(self, config): if self.config.output_xtc: self.out_frame.save(self.get_output_filepath('xtc')) - def get_output_filepath(self, ext: str) -> pathlib.Path: - """Get file path for an output file by extension. - - :param ext: - """ + def get_output_filepath(self, ext: PathLike) -> pathlib.Path: + """Get file path for an output file by extension.""" out_dir = pathlib.Path(self.config.out_dir) return out_dir.joinpath(self.config.output_name + '.' + ext) + def apply_mapping(self, in_frame: Frame) -> typing.Tuple[Mapping, Frame]: + """Map input frame to output using requested mapping file.""" + mapping = Mapping(self.config.mapping, + self.config, + itp_filename=self.config.itp) + out_frame = mapping.apply(in_frame) + out_frame.save(self.get_output_filepath('gro'), frame_number=0) + + if self.config.backmapper_resname and self.out_frame.n_frames > 1: + self.train_backmapper(self.config.resname) + + return mapping, out_frame + def measure_bonds(self) -> None: """Measure bonds at the end of a run.""" self.bondset.apply(self.out_frame) diff --git a/pycgtool/frame.py b/pycgtool/frame.py index 8aa7275..06c3e27 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -193,7 +193,7 @@ def add_atom( return self._topology.add_atom(name, element, residue) def save(self, - filename: str, + filename: PathLike, frame_number: typing.Optional[int] = None, **kwargs) -> None: """Write trajctory to file. From 1086fe1db8868e67aadeec6588edbf0303a9af10 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 19 Mar 2021 19:48:53 +0000 Subject: [PATCH 186/251] docs: move to Sphinx config without subdirs --- .gitignore | 2 +- docs/Makefile | 4 ++-- docs/{source => }/conf.py | 12 ++++++++---- docs/{source => }/index.rst | 0 docs/make.bat | 4 ++-- docs/{source => }/mapping-only.rst | 0 docs/{source => }/tutorial.rst | 0 7 files changed, 13 insertions(+), 9 deletions(-) rename docs/{source => }/conf.py (91%) rename docs/{source => }/index.rst (100%) rename docs/{source => }/mapping-only.rst (100%) rename docs/{source => }/tutorial.rst (100%) diff --git a/.gitignore b/.gitignore index 2b742f2..fca79a3 100644 --- a/.gitignore +++ b/.gitignore @@ -20,7 +20,7 @@ poetry.toml .python-version /cover/ /dist/ -/docs/build/ +/docs/_build/ /pycgtool.egg-info/ /tmp/ diff --git a/docs/Makefile b/docs/Makefile index d0c3cbf..d4bb2cb 100644 --- a/docs/Makefile +++ b/docs/Makefile @@ -5,8 +5,8 @@ # from the environment for the first two. SPHINXOPTS ?= SPHINXBUILD ?= sphinx-build -SOURCEDIR = source -BUILDDIR = build +SOURCEDIR = . +BUILDDIR = _build # Put it first so that "make" without argument is like "make help". help: diff --git a/docs/source/conf.py b/docs/conf.py similarity index 91% rename from docs/source/conf.py rename to docs/conf.py index 6478d81..c09544f 100644 --- a/docs/source/conf.py +++ b/docs/conf.py @@ -18,13 +18,12 @@ # -- Project information ----------------------------------------------------- project = 'PyCGTOOL' -copyright = '2020, James Graham' +copyright = '2016, James Graham' author = 'James Graham' # The full version, including alpha/beta/rc tags release = '2.0.0' - # -- General configuration --------------------------------------------------- # Add any Sphinx extension module names here, as strings. They can be @@ -34,15 +33,19 @@ 'autoapi.extension', 'sphinx_rtd_theme', 'sphinx.ext.viewcode', + # 'recommonmark', + 'm2r2', ] +source_suffix = ['.rst', '.md'] + # Add any paths that contain templates here, relative to this directory. templates_path = ['_templates'] # List of patterns, relative to source directory, that match files and # directories to ignore when looking for source files. # This pattern also affects html_static_path and html_extra_path. -exclude_patterns = [] +exclude_patterns = ['_build', 'Thumbs.db', '.DS_Store'] # -- Options for HTML output ------------------------------------------------- @@ -57,7 +60,8 @@ # so a file named "default.css" will overwrite the builtin "default.css". html_static_path = ['_static'] + # -- Sphinx AudoAPI options -------------------------------------------------- autoapi_type = 'python' -autoapi_dirs = ['../../pycgtool'] +autoapi_dirs = ['../pycgtool'] diff --git a/docs/source/index.rst b/docs/index.rst similarity index 100% rename from docs/source/index.rst rename to docs/index.rst diff --git a/docs/make.bat b/docs/make.bat index 6247f7e..2119f51 100644 --- a/docs/make.bat +++ b/docs/make.bat @@ -7,8 +7,8 @@ REM Command file for Sphinx documentation if "%SPHINXBUILD%" == "" ( set SPHINXBUILD=sphinx-build ) -set SOURCEDIR=source -set BUILDDIR=build +set SOURCEDIR=. +set BUILDDIR=_build if "%1" == "" goto help diff --git a/docs/source/mapping-only.rst b/docs/mapping-only.rst similarity index 100% rename from docs/source/mapping-only.rst rename to docs/mapping-only.rst diff --git a/docs/source/tutorial.rst b/docs/tutorial.rst similarity index 100% rename from docs/source/tutorial.rst rename to docs/tutorial.rst From 55d5faac68fb634b2a3ff1e528206fcc73a7fcc7 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 19 Mar 2021 20:58:40 +0000 Subject: [PATCH 187/251] style: resolve mypy complaints in parsers --- pycgtool/parsers/cfg.py | 41 +++++++++++++++++------------------------ pycgtool/parsers/itp.py | 19 ++++++++++--------- 2 files changed, 27 insertions(+), 33 deletions(-) diff --git a/pycgtool/parsers/cfg.py b/pycgtool/parsers/cfg.py index 20b7232..081fa69 100644 --- a/pycgtool/parsers/cfg.py +++ b/pycgtool/parsers/cfg.py @@ -8,6 +8,8 @@ import pathlib import typing +PathLike = typing.Union[str, pathlib.Path] + class DuplicateSectionError(KeyError): """Exception used to indicate that a section has appeared twice in a file.""" @@ -28,53 +30,44 @@ class CFG(collections.OrderedDict, contextlib.AbstractContextManager): Contains a dictionary of Sections. """ - def __init__(self, - filename: typing.Optional[typing.Union[str, - pathlib.Path]] = None): - """Parse a config file and extract Sections. - - :param filename: Path of file to read - """ + def __init__(self, filepath: typing.Optional[PathLike] = None): + """Parse a config file and extract Sections.""" super().__init__() - self.filename = None + self.filepath = None - if filename is not None: - self.filename = pathlib.Path(filename) - self._read_file() + if filepath is not None: + self.filepath = pathlib.Path(filepath) + self._read_file(self.filepath) - def _read_line(self, line: str) -> typing.Optional[str]: + def _read_line(self, line: str, filepath: pathlib.Path) -> str: # Strip comments line = line.split(';')[0].strip() - if not line: - return None - # Handle include directive if line.startswith('#include'): include_file = line.split()[1].strip('"') - other = type(self)(self.filename.parent.joinpath(include_file)) + other = type(self)(filepath.parent.joinpath(include_file)) self.update(other) - return None + return '' # Handle include then treat as empty line return line - def _read_file(self) -> None: - with open(self.filename) as cfg_file: + def _read_file(self, filepath: pathlib.Path) -> None: + with open(filepath) as cfg_file: curr_section = None for line in cfg_file: - line = self._read_line(line) + line = self._read_line(line, filepath) - if line is None: + if not line: continue if line.startswith("["): curr_section = line.strip("[ ]") if curr_section in self: - raise DuplicateSectionError(curr_section, - self.filename) + raise DuplicateSectionError(curr_section, filepath) self[curr_section] = [] @@ -86,7 +79,7 @@ def _read_file(self) -> None: self[curr_section].append(toks) except KeyError as exc: - raise NoSectionError(self.filename) from exc + raise NoSectionError(filepath) from exc def __exit__(self, exc_type, exc_value, traceback): pass diff --git a/pycgtool/parsers/itp.py b/pycgtool/parsers/itp.py index 974a965..6e19e7d 100644 --- a/pycgtool/parsers/itp.py +++ b/pycgtool/parsers/itp.py @@ -2,6 +2,7 @@ import collections import logging +import pathlib from .cfg import CFG, NoSectionError, DuplicateSectionError @@ -9,21 +10,21 @@ class ITP(CFG): - """Class representing an .itp file + """Class representing an .itp file. - Contains a dictionary for every molecule definition + Contains a dictionary of sections for every molecule definition. """ - def _read_file(self) -> None: + def _read_file(self, filepath: pathlib.Path) -> None: mol_sections = ["atoms", "bonds", "angles", "dihedrals"] - with open(self.filename) as itp_file: + with open(filepath) as itp_file: curr_section = None curr_mol = None for line in itp_file: - line = self._read_line(line) + line = self._read_line(line, filepath) - if line is None: + if not line: continue if line.startswith("["): @@ -42,7 +43,7 @@ def _read_file(self) -> None: curr_mol = toks[0] if curr_mol in self: - raise DuplicateSectionError(curr_mol, self.filename) + raise DuplicateSectionError(curr_mol, filepath) self[curr_mol] = collections.OrderedDict() @@ -50,8 +51,8 @@ def _read_file(self) -> None: self[curr_mol][curr_section].append(toks) elif curr_section is None: - raise NoSectionError(self.filename) + raise NoSectionError(filepath) else: logger.info("File '%s' contains unexpected section '%s'", - self.filename, curr_section) + filepath, curr_section) From ff39650e56343320a13372aea563ccf46f5aca94 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 19 Mar 2021 21:00:07 +0000 Subject: [PATCH 188/251] docs: WIP move to markdown based docs --- .readthedocs.yml | 2 +- docs/arguments.md | 15 ++++ docs/conf.py | 5 +- docs/file-formats.md | 83 ++++++++++++++++++++ docs/index.md | 17 +++++ docs/index.rst | 178 ------------------------------------------- poetry.lock | 141 +++++++++++++++++++++++++--------- pyproject.toml | 12 ++- 8 files changed, 236 insertions(+), 217 deletions(-) create mode 100644 docs/arguments.md create mode 100644 docs/file-formats.md create mode 100644 docs/index.md delete mode 100644 docs/index.rst diff --git a/.readthedocs.yml b/.readthedocs.yml index 1747eca..b3423e0 100644 --- a/.readthedocs.yml +++ b/.readthedocs.yml @@ -1,7 +1,7 @@ version: 2 sphinx: - configuration: docs/source/conf.py + configuration: docs/conf.py python: version: 3.7 diff --git a/docs/arguments.md b/docs/arguments.md new file mode 100644 index 0000000..3aeec72 --- /dev/null +++ b/docs/arguments.md @@ -0,0 +1,15 @@ +# Full Arguments List + +## Input Files + +`topology` +: Atomistic simulation topology + +`trajectory` +: Atomistic simulation trajectory + +`-m`, `--mapping` +: CG mapping definition file + +`-b`, `--bondset` +: Bond definition file diff --git a/docs/conf.py b/docs/conf.py index c09544f..522a3b2 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -33,8 +33,7 @@ 'autoapi.extension', 'sphinx_rtd_theme', 'sphinx.ext.viewcode', - # 'recommonmark', - 'm2r2', + 'myst_parser', ] source_suffix = ['.rst', '.md'] @@ -47,6 +46,8 @@ # This pattern also affects html_static_path and html_extra_path. exclude_patterns = ['_build', 'Thumbs.db', '.DS_Store'] +myst_enable_extensions = ['deflist'] + # -- Options for HTML output ------------------------------------------------- diff --git a/docs/file-formats.md b/docs/file-formats.md new file mode 100644 index 0000000..587e487 --- /dev/null +++ b/docs/file-formats.md @@ -0,0 +1,83 @@ +# File Formats + +## Mapping Definition File +An example of mapping definition file for the monosaccharide allose taken from `test/data/sugar.map` is shown below. + +Molecule names (as present in the gro coordinate file) are used as section headers inside square brackets. +Each of the following lines describes a single coarse-grained bead mapping. +The items on a line are: +- the name of the bead +- its MARTINI bead type +- optionally the bead charge +- a list of all the atom names it should contain + +All items on a line are whitespace separated. +Multiple molecules may be specified in their own sections. +It is not recommended to provide a mapping for water since MARTINI water combines four molecules into a single bead which is not yet supported by PyCGTOOL. +Note that bead charges in the MARTINI framework are by convention integers and are used only for formally charged functional groups. An example of a molecule mapping using charges can be found in `test/data/dppc.map`. + +``` +; comments begin with a semicolon +[ALLA] +C1 P3 C1 O1 +C2 P3 C2 O2 +C3 P3 C3 O3 +C4 P3 C4 O4 +C5 P2 C5 C6 O6 +O5 P4 O5 + +[SOL] +W P4 OW HW1 HW2 +``` + +The Martini 3.0 force field has now introduced the use of virtual sites for polycylic compounds or polysaccharides in order to improve numerical stability for highly constrained structures. +Below is an example of how virtual sites can be included in the mapping file for naphthalene (see `/test/data/martini3/naphthalene.map`). +Similar to the previously described mapping syntax, a virtual site is defined with a prefix of ``@v`` as follows `@v [name] [type] [charge] [constructing beads]`. +The constructing beads refer to a list of space delimited coarse grained bead names from which the position of the virtual site will be calculated. +Currently virtual sites can be constructed from either the center of geometry or mass of the constructing sites via the `--virtual_map_center` flag. + +``` +[ NAPH ] +R1 TC4 C8 H8 C9 H9 +R2 TC4 C6 H6 C7 H7 +@v R3 TC4 R1 R2 R4 R5 +R4 TC4 C1 H1 C2 H2 +R5 TC4 C3 H3 C4 H4 +``` + +## Bond Definition File +An example bond definition file for the monosaccharide allose taken from `test/data/sugar.bnd` is shown below. + +As in the mapping definition file, molecule names are used as section headers inside square brackets. +The following lines define bonds lengths, angles and dihedrals between coarse-grained beads. +Each line is a list of bead names, using the names defined in the mapping file. +Two bead names on a line defines a bond length, three defines an angle, and four defines a dihedral. + +If no angles are defined for a molecule, PyCGTOOL will construct all angles from the list of bonds. +This may also be enabled for dihedrals via the `--generate_dihedrals` flag, but is not recommended as in most cases coarse-grained models do not require dihedrals. +Additionally, any angles inside a triangle of bond lengths are excluded from the output as they often cause simulation stability issues when used in conjunction with LINCS. + +``` +; comments begin with a semicolon +[ALLA] +C1 C2 +C2 C3 +C3 C4 +C4 C5 +C5 O5 +O5 C1 + +C1 C2 C3 +C2 C3 C4 +C3 C4 C5 +C4 C5 O5 +C5 O5 C1 +O5 C1 C2 + +C1 C2 C3 C4 +C2 C3 C4 C5 +C3 C4 C5 O5 +C4 C5 O5 C1 +C5 O5 C1 C2 +O5 C1 C2 C3 +``` diff --git a/docs/index.md b/docs/index.md new file mode 100644 index 0000000..3938516 --- /dev/null +++ b/docs/index.md @@ -0,0 +1,17 @@ + +# PyCGTOOL Documentation + +```{toctree} +:maxdepth: 2 +self +file-formats +tutorial +mapping-only +arguments +autoapi/index +``` + +```{include} ../README.md +:relative-docs: docs/ +:relative-images: +``` diff --git a/docs/index.rst b/docs/index.rst deleted file mode 100644 index 9050812..0000000 --- a/docs/index.rst +++ /dev/null @@ -1,178 +0,0 @@ -.. PyCGTOOL documentation master file, created by - sphinx-quickstart on Tue Feb 23 21:47:28 2016. - You can adapt this file completely to your liking, but it should at least - contain the root `toctree` directive. - -Welcome to PyCGTOOL's documentation! -==================================== - -.. toctree:: - :maxdepth: 2 - - self - tutorial - mapping-only - autoapi/index - - -Features --------- -PyCGTOOL provides a means to quickly and easily generate coarse-grained molecular dynamics models within the MARTINI framework from all-atom or united-atom simulation trajectories. - -A user defined mapping is applied to the input trajectory and bonded terms (lengths, angles and dihedrals) are measured. From these measurements, equilibrium values and force constants are found and a GROMACS topology is created for the target molecules. - -Requirements ------------- -PyCGTOOL requires: - -- Python 3.6 or greater -- Numpy (http://www.numpy.org/) -- MDTraj (http://mdtraj.org/1.7.2/) -- Scipy (https://www.scipy.org/) -- Cython (http://cython.org/) - -Optional: - -- Python testing framework (e.g. py.test) -- Sphinx to generate documentation yourself (http://www.sphinx-doc.org/en/stable/) - -Basic Usage ------------ -PyCGTOOL requires four input files to generate a coarse-grained model: - -- AA simulation topology file (e.g. PDB, GRO, etc.) -- AA simulation trajectory file (e.g. XTC, DCD, etc.) -- PyCGTOOL mapping definition file -- PyCGTOOL bond definition file - -The program is called by:: - - pycgtool -m -b - -Example mapping and bond definition files are present in the ``test/data`` directory. Their format is explained below. - -After running PyCGTOOL two files, ``out.gro`` and ``out.itp`` will be created. The gro file contains the mapped coarse-grain coordinates with every molecule for which a mapping was provided. The itp file contains the parameters for each molecule type. - -It is important to perform validation of any new parameter set. -This is typically done by comparing properties between the reference simulation and simulations using the new CG model. -In the tutorial we use the radius of gyration, but there are many other suitable properties, depending on the class of molecule being parametrised. - -Mapping / Bond Definition Files -------------------------------- -The mapping and bond definition input files use a format similar to the GROMACS itp/top format. - -Mapping Definition -~~~~~~~~~~~~~~~~~~ -An example of mapping definition file for the monosaccharide allose taken from ``test/data/sugar.map`` is shown below. - -Molecule names (as present in the gro coordinate file) are used as section headers inside square brackets. Each of the following lines describes a single coarse-grained bead mapping. The items on a line are: the name of the bead, its MARTINI bead type, optionally the bead charge, and a list of all the atom names it should contain. All items on a line are whitespace separated. Multiple molecules may be specified in their own sections. -It is not recommended to provide a mapping for water since MARTINI water combines four molecules into a single bead which is not yet supported by PyCGTOOL. -Note that bead charges in the MARTINI framework are by convention integers and are used only for formally charged functional groups. An example of a molecule mapping using charges can be found in ``test/data/dppc.map``. :: - - ; comments begin with a semicolon - [ALLA] - C1 P3 C1 O1 - C2 P3 C2 O2 - C3 P3 C3 O3 - C4 P3 C4 O4 - C5 P2 C5 C6 O6 - O5 P4 O5 - - [SOL] - W P4 OW HW1 HW2 - -The Martini 3.0 force field has now introduced the use of virtual sites for polycylic compounds or polysaccharides -in order to improve numerical stability for highly constrained structures. Below is an example of how virtual sites -can be included in the mapping file for naphthalene (see ``/test/data/martini3/naphthalene.map`` ). Similar to the previously -described mapping syntax, a virtual site is defined with a prefix of ``@v`` as follows ``@v [name] [type] [charge] [constructing beads]``. -The constructing beads refer to a list of space delimited coarse grained bead names from which the position of the -virtual site will be calculated. Currently virtual sites can be constructed from either the center of geometry or mass of -the constructing sites via the ``--virtual_map_center`` flag.:: - - [ NAPH ] - R1 TC4 C8 H8 C9 H9 - R2 TC4 C6 H6 C7 H7 - @v R3 TC4 R1 R2 R4 R5 - R4 TC4 C1 H1 C2 H2 - R5 TC4 C3 H3 C4 H4 - -Bond Definition -~~~~~~~~~~~~~~~ -An example bond definition file for the monosaccharide allose taken from ``test/data/sugar.bnd`` is shown below. - -As in the mapping definition file, molecule names are used as section headers inside square brackets. The following lines define bonds lengths, angles and dihedrals between coarse-grained beads. Each line is a list of bead names, using the names defined in the mapping file. Two bead names on a line defines a bond length, three defines an angle, and four defines a dihedral. - -If no angles are defined for a molecule, PyCGTOOL will construct all angles from the list of bonds. This may also be enabled for dihedrals via the ``--generate_dihedrals`` flag, but is not recommended as in most cases coarse-grained models do not require dihedrals. Additionally, any angles inside a triangle of bond lengths are excluded from the output as they often cause simulation stability issues when used in conjunction with LINCS. :: - - ; comments begin with a semicolon - [ALLA] - C1 C2 - C2 C3 - C3 C4 - C4 C5 - C5 O5 - O5 C1 - - C1 C2 C3 - C2 C3 C4 - C3 C4 C5 - C4 C5 O5 - C5 O5 C1 - O5 C1 C2 - - C1 C2 C3 C4 - C2 C3 C4 C5 - C3 C4 C5 O5 - C4 C5 O5 C1 - C5 O5 C1 C2 - O5 C1 C2 C3 - -Advanced Usage --------------- - -Modes -~~~~~ - -PyCGTOOL performs several other functions which may be useful in the testing and use of coarse-grained models. - -Mapping Only -............ - -Mapping-only mode simply converts an input atomistic coordinate file into its coarse-grained representation. -For full detail see: :doc:`mapping-only`. - -This mode may be invoked by:: - - pycgtool -m - - -Measure Only -............ - -Measure-only mode may be used to aid in the testing of a coarse-grained model by making measurements of bonds from a true coarse-grained simulation trajectory. -These bond measurements may be compared directly to those collected from the pseudo-coarse-grained trajectory used to generate the model. -This mode may be invoked by:: - - pycgtool -b - - -Advanced Options -~~~~~~~~~~~~~~~~ - -================== ========================================== ======================= -Option Description Values -================== ========================================== ======================= -output_name Base name of output files **out**, any string -output Coordinate output format **gro** -output_xtc Should a pseudo-CG XTC be created **False**, True -map_center Mapping method **geom**, mass -virtual_map_center Virtual site mapping method **geom**, mass -constr_threshold Convert stiff bonds to constraints over **100000**, any number -dump_measurements Whether to output bond measurements **False**, True -dump_n_values How many measurements to output **10000**, any number -output_forcefield Output a GROMACS forcefield directory? **False**, True -temperature Temperature of reference simulation **310**, any number -default_fc Use default MARTINI force constants? **False**, True -generate_angles Generate angles from bonds **True**, False -generate_dihedrals Generate dihedrals from bonds **False**, True -================== ========================================== ======================= diff --git a/poetry.lock b/poetry.lock index 0ccc959..9eda7cc 100644 --- a/poetry.lock +++ b/poetry.lock @@ -2,7 +2,7 @@ name = "alabaster" version = "0.7.12" description = "A configurable sidebar-enabled Sphinx theme" -category = "dev" +category = "main" optional = false python-versions = "*" @@ -10,7 +10,7 @@ python-versions = "*" name = "astroid" version = "2.4.1" description = "An abstract syntax tree for Python with inference support." -category = "dev" +category = "main" optional = false python-versions = ">=3.5" @@ -43,7 +43,7 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" name = "attrs" version = "20.3.0" description = "Classes Without Boilerplate" -category = "dev" +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" @@ -57,7 +57,7 @@ tests_no_zope = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (> name = "babel" version = "2.9.0" description = "Internationalization utilities" -category = "dev" +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" @@ -68,7 +68,7 @@ pytz = ">=2015.7" name = "certifi" version = "2020.12.5" description = "Python package for providing Mozilla's CA Bundle." -category = "dev" +category = "main" optional = false python-versions = "*" @@ -76,7 +76,7 @@ python-versions = "*" name = "chardet" version = "4.0.0" description = "Universal encoding detector for Python 2 and 3" -category = "dev" +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" @@ -130,7 +130,7 @@ python-versions = ">=3.6, <3.7" name = "docutils" version = "0.16" description = "Docutils -- Python Documentation Utilities" -category = "dev" +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" @@ -171,7 +171,7 @@ flake8 = "*" name = "idna" version = "2.10" description = "Internationalized Domain Names in Applications (IDNA)" -category = "dev" +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" @@ -179,7 +179,7 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" name = "imagesize" version = "1.2.0" description = "Getting image size from png/jpeg/jpeg2000/gif file" -category = "dev" +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" @@ -225,7 +225,7 @@ xdg_home = ["appdirs (>=1.4.0)"] name = "jinja2" version = "2.11.3" description = "A very fast and expressive template engine." -category = "dev" +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" @@ -247,15 +247,34 @@ python-versions = ">=3.6" name = "lazy-object-proxy" version = "1.4.3" description = "A fast and thorough lazy object proxy." -category = "dev" +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" +[[package]] +name = "markdown-it-py" +version = "0.6.2" +description = "Python port of markdown-it. Markdown parsing, done right!" +category = "main" +optional = false +python-versions = "~=3.6" + +[package.dependencies] +attrs = ">=19,<21" +mdit-py-plugins = ">=0.2.1,<0.3.0" + +[package.extras] +code_style = ["pre-commit (==2.6)"] +compare = ["commonmark (>=0.9.1,<0.10.0)", "markdown (>=3.2.2,<3.3.0)", "mistune (>=0.8.4,<0.9.0)", "mistletoe-ebp (>=0.10.0,<0.11.0)", "panflute (>=1.12,<2.0)"] +linkify = ["linkify-it-py (>=1.0,<2.0)"] +rtd = ["myst-nb (>=0.11.1,<0.12.0)", "sphinx-book-theme", "sphinx-panels (>=0.4.0,<0.5.0)", "sphinx-copybutton", "sphinx (>=2,<4)", "pyyaml"] +testing = ["coverage", "pytest (>=3.6,<4)", "pytest-cov", "pytest-regressions", "pytest-benchmark (>=3.2,<4.0)", "psutil"] + [[package]] name = "markupsafe" version = "1.1.1" description = "Safely add untrusted strings to HTML/XML markup." -category = "dev" +category = "main" optional = false python-versions = ">=2.7,!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*" @@ -267,6 +286,21 @@ category = "dev" optional = false python-versions = "*" +[[package]] +name = "mdit-py-plugins" +version = "0.2.6" +description = "Collection of plugins for markdown-it-py" +category = "main" +optional = false +python-versions = "~=3.6" + +[package.dependencies] +markdown-it-py = ">=0.5.8,<2.0.0" + +[package.extras] +code_style = ["pre-commit (==2.6)"] +testing = ["coverage", "pytest (>=3.6,<4)", "pytest-cov", "pytest-regressions"] + [[package]] name = "mdplus" version = "0.0.5" @@ -300,6 +334,28 @@ numpy = ">=1.6" pyparsing = "*" scipy = "*" +[[package]] +name = "myst-parser" +version = "0.13.5" +description = "An extended commonmark compliant parser, with bridges to docutils & sphinx." +category = "main" +optional = false +python-versions = ">=3.6" + +[package.dependencies] +docutils = ">=0.15" +jinja2 = "*" +markdown-it-py = ">=0.6.2,<0.7.0" +mdit-py-plugins = ">=0.2.5,<0.3.0" +pyyaml = "*" +sphinx = ">=2,<4" + +[package.extras] +code_style = ["flake8 (>=3.7.0,<3.8.0)", "black", "pre-commit (==1.17.0)"] +linkify = ["linkify-it-py (>=1.0,<2.0)"] +rtd = ["sphinxcontrib-bibtex (<2.0.0)", "ipython", "sphinx-book-theme (>=0.0.36)", "sphinx-panels (>=0.5.2,<0.6.0)"] +testing = ["coverage", "pytest (>=3.6,<4)", "pytest-cov", "pytest-regressions", "beautifulsoup4"] + [[package]] name = "numpy" version = "1.19.5" @@ -320,7 +376,7 @@ python-versions = ">=3.7" name = "packaging" version = "20.9" description = "Core utilities for Python packages" -category = "dev" +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" @@ -403,11 +459,11 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" [[package]] name = "pydocstyle" -version = "5.1.1" +version = "6.0.0" description = "Python docstring style checker" category = "dev" optional = false -python-versions = ">=3.5" +python-versions = ">=3.6" [package.dependencies] snowballstemmer = "*" @@ -543,7 +599,7 @@ testing = ["fields", "hunter", "process-tests (==2.0.2)", "six", "pytest-xdist", name = "pytz" version = "2021.1" description = "World timezone definitions, modern and historical" -category = "dev" +category = "main" optional = false python-versions = "*" @@ -551,7 +607,7 @@ python-versions = "*" name = "pyyaml" version = "5.4.1" description = "YAML parser and emitter for Python" -category = "dev" +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, !=3.5.*" @@ -559,7 +615,7 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, !=3.5.*" name = "requests" version = "2.25.1" description = "Python HTTP for Humans." -category = "dev" +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" @@ -667,7 +723,7 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*" name = "snowballstemmer" version = "2.1.0" description = "This package provides 29 stemmers for 28 languages generated from Snowball algorithms." -category = "dev" +category = "main" optional = false python-versions = "*" @@ -675,7 +731,7 @@ python-versions = "*" name = "sphinx" version = "3.5.2" description = "Python documentation generator" -category = "dev" +category = "main" optional = false python-versions = ">=3.5" @@ -706,7 +762,7 @@ test = ["pytest", "pytest-cov", "html5lib", "cython", "typed-ast"] name = "sphinx-autoapi" version = "1.7.0" description = "Sphinx API documentation generator" -category = "dev" +category = "main" optional = false python-versions = ">=3.6" @@ -726,7 +782,7 @@ go = ["sphinxcontrib-golangdomain"] name = "sphinx-rtd-theme" version = "0.5.1" description = "Read the Docs theme for Sphinx" -category = "dev" +category = "main" optional = false python-versions = "*" @@ -740,7 +796,7 @@ dev = ["transifex-client", "sphinxcontrib-httpdomain", "bump2version"] name = "sphinxcontrib-applehelp" version = "1.0.2" description = "sphinxcontrib-applehelp is a sphinx extension which outputs Apple help books" -category = "dev" +category = "main" optional = false python-versions = ">=3.5" @@ -752,7 +808,7 @@ test = ["pytest"] name = "sphinxcontrib-devhelp" version = "1.0.2" description = "sphinxcontrib-devhelp is a sphinx extension which outputs Devhelp document." -category = "dev" +category = "main" optional = false python-versions = ">=3.5" @@ -764,7 +820,7 @@ test = ["pytest"] name = "sphinxcontrib-htmlhelp" version = "1.0.3" description = "sphinxcontrib-htmlhelp is a sphinx extension which renders HTML help files" -category = "dev" +category = "main" optional = false python-versions = ">=3.5" @@ -776,7 +832,7 @@ test = ["pytest", "html5lib"] name = "sphinxcontrib-jsmath" version = "1.0.1" description = "A sphinx extension which renders display math in HTML via JavaScript" -category = "dev" +category = "main" optional = false python-versions = ">=3.5" @@ -787,7 +843,7 @@ test = ["pytest", "flake8", "mypy"] name = "sphinxcontrib-qthelp" version = "1.0.3" description = "sphinxcontrib-qthelp is a sphinx extension which outputs QtHelp document." -category = "dev" +category = "main" optional = false python-versions = ">=3.5" @@ -799,7 +855,7 @@ test = ["pytest"] name = "sphinxcontrib-serializinghtml" version = "1.1.4" description = "sphinxcontrib-serializinghtml is a sphinx extension which outputs \"serialized\" HTML files (json and pickle)." -category = "dev" +category = "main" optional = false python-versions = ">=3.5" @@ -827,7 +883,7 @@ python-versions = ">=2.6, !=3.0.*, !=3.1.*, !=3.2.*" name = "typed-ast" version = "1.4.2" description = "a fork of Python 2 and 3 ast modules with type comment support" -category = "dev" +category = "main" optional = false python-versions = "*" @@ -843,7 +899,7 @@ python-versions = "*" name = "unidecode" version = "1.2.0" description = "ASCII transliterations of Unicode text" -category = "dev" +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" @@ -851,7 +907,7 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" name = "urllib3" version = "1.26.4" description = "HTTP library with thread-safe connection pooling, file post, and more." -category = "dev" +category = "main" optional = false python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, <4" @@ -875,7 +931,7 @@ toml = "*" name = "wrapt" version = "1.12.1" description = "Module for decorators, wrappers and monkey patching." -category = "dev" +category = "main" optional = false python-versions = "*" @@ -899,10 +955,13 @@ python-versions = ">=3.6" docs = ["sphinx", "jaraco.packaging (>=8.2)", "rst.linker (>=1.9)"] testing = ["pytest (>=4.6)", "pytest-checkdocs (>=1.2.3)", "pytest-flake8", "pytest-cov", "pytest-enabler", "jaraco.itertools", "func-timeout", "pytest-black (>=0.3.7)", "pytest-mypy"] +[extras] +docs = ["Sphinx", "sphinx-autoapi", "sphinx-rtd-theme", "myst-parser"] + [metadata] lock-version = "1.1" python-versions = "^3.6" -content-hash = "1c426d5fdb40b4313cd1074500745074a1798a9f7409762e6cb14b7d9c750a54" +content-hash = "e4bcaa64355811624e2a262935d8c627679fc3f3e2ac0aa40436f780336561d6" [metadata.files] alabaster = [ @@ -1103,6 +1162,10 @@ lazy-object-proxy = [ {file = "lazy_object_proxy-1.4.3-cp38-cp38-win32.whl", hash = "sha256:5541cada25cd173702dbd99f8e22434105456314462326f06dba3e180f203dfd"}, {file = "lazy_object_proxy-1.4.3-cp38-cp38-win_amd64.whl", hash = "sha256:59f79fef100b09564bc2df42ea2d8d21a64fdcda64979c0fa3db7bdaabaf6239"}, ] +markdown-it-py = [ + {file = "markdown-it-py-0.6.2.tar.gz", hash = "sha256:c3b9f995be0792cbbc8ab2f53d74072eb7ff8a8b622be8d61d38ab879709eca3"}, + {file = "markdown_it_py-0.6.2-py3-none-any.whl", hash = "sha256:30b3e9f8198dc82a5df0dcb73fd31d56cd9a43bf8a747feb10b2ba74f962bcb1"}, +] markupsafe = [ {file = "MarkupSafe-1.1.1-cp27-cp27m-macosx_10_6_intel.whl", hash = "sha256:09027a7803a62ca78792ad89403b1b7a73a01c8cb65909cd876f7fcebd79b161"}, {file = "MarkupSafe-1.1.1-cp27-cp27m-manylinux1_i686.whl", hash = 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"mdtraj-1.9.5.tar.gz", hash = "sha256:f22c28c9dd51aa0f8692078dd3c2c7a338a7ca27cbd9aaeb669a60361e95adc4"}, ] +myst-parser = [ + {file = "myst-parser-0.13.5.tar.gz", hash = "sha256:72cf89cc0d6f35070736da19643c9ef52e570e3e13e30c007ad9b94a21f5457a"}, + {file = "myst_parser-0.13.5-py3-none-any.whl", hash = "sha256:47e469cef8ba209f4dcb82cd0b4f935171c78c6a2cc0072cd3a9724242eb81ee"}, +] numpy = [ {file = "numpy-1.19.5-cp36-cp36m-macosx_10_9_x86_64.whl", hash = "sha256:cc6bd4fd593cb261332568485e20a0712883cf631f6f5e8e86a52caa8b2b50ff"}, {file = "numpy-1.19.5-cp36-cp36m-manylinux1_i686.whl", hash = "sha256:aeb9ed923be74e659984e321f609b9ba54a48354bfd168d21a2b072ed1e833ea"}, @@ -1234,8 +1305,8 @@ pycodestyle = [ {file = "pycodestyle-2.6.0.tar.gz", hash = "sha256:c58a7d2815e0e8d7972bf1803331fb0152f867bd89adf8a01dfd55085434192e"}, ] pydocstyle = [ - {file = "pydocstyle-5.1.1-py3-none-any.whl", hash = "sha256:aca749e190a01726a4fb472dd4ef23b5c9da7b9205c0a7857c06533de13fd678"}, - {file = "pydocstyle-5.1.1.tar.gz", hash = "sha256:19b86fa8617ed916776a11cd8bc0197e5b9856d5433b777f51a3defe13075325"}, + {file = "pydocstyle-6.0.0-py3-none-any.whl", hash = "sha256:d4449cf16d7e6709f63192146706933c7a334af7c0f083904799ccb851c50f6d"}, + {file = "pydocstyle-6.0.0.tar.gz", hash = "sha256:164befb520d851dbcf0e029681b91f4f599c62c5cd8933fd54b1bfbd50e89e1f"}, ] pyflakes = [ {file = "pyflakes-2.2.0-py2.py3-none-any.whl", hash = "sha256:0d94e0e05a19e57a99444b6ddcf9a6eb2e5c68d3ca1e98e90707af8152c90a92"}, diff --git a/pyproject.toml b/pyproject.toml index e038d98..dbac21b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [tool.poetry] name = "pycgtool" -version = "2.0.0-alpha.6" +version = "2.0.0-alpha.7" description = "Generate coarse-grained molecular dynamics models from atomistic trajectories." authors = ["James Graham "] license = "GPL-3.0-only" @@ -38,6 +38,12 @@ mdtraj = "^1.9.5" rich = "^9.2.0" mdplus = { git = "https://bitbucket.org/claughton/mdplus.git" } +# Extra for building docs +Sphinx = { version = "^3.4.3", optional = true } +sphinx-autoapi = { version = "^1.5.1", optional = true } +sphinx-rtd-theme = { version = "^0.5.1", optional = true } +myst-parser = { version = "^0.13.5", optional = true } + [tool.poetry.dev-dependencies] prospector = "^1.3.0" pytest = "^6.0.1" @@ -49,6 +55,10 @@ flake8 = "^3.8.4" Sphinx = "^3.4.3" sphinx-autoapi = "^1.5.1" sphinx-rtd-theme = "^0.5.1" +myst-parser = "^0.13.5" + +[tool.poetry.extras] +docs = ["Sphinx", "sphinx-autoapi", "sphinx-rtd-theme", "myst-parser"] [build-system] requires = ["poetry>=0.12"] From 5ffe7d46ba2bfa47fd9660cf9e980f40d6973a2c Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 19 Mar 2021 21:17:19 +0000 Subject: [PATCH 189/251] docs: convert tutorial to markdown --- docs/{tutorial.rst => tutorial.md} | 166 ++++++++++++++++------------- 1 file changed, 93 insertions(+), 73 deletions(-) rename docs/{tutorial.rst => tutorial.md} (69%) diff --git a/docs/tutorial.rst b/docs/tutorial.md similarity index 69% rename from docs/tutorial.rst rename to docs/tutorial.md index b29962c..d1660c3 100644 --- a/docs/tutorial.rst +++ b/docs/tutorial.md @@ -1,22 +1,21 @@ -PyCGTOOL Tutorial -================= +# PyCGTOOL Tutorial This tutorial follows the complete process of parametrising a new molecule within the MARTINI forcefield, covering aspects of mapping design, model generation and model validation. PyCGTOOL is used at multiple stages, showing its use in several different situations. -All files required to follow this tutorial are present in the ``doc/tutorial_files`` directory. +All files required to follow this tutorial are present in the `doc/tutorial_files` directory. -The molecule chosen as a target for this parametrisation is the :math:`\beta_1` antagonist atenolol. +The molecule chosen as a target for this parametrisation is the {math}`\beta_1` antagonist atenolol. -Atomistic Simulation --------------------- -The reference simulation for the parametrisation of atenolol was performed using the GROMOS 54A7 united atom forcefield with a topology from the `ATB database `_. +## Atomistic Simulation + +The reference simulation for the parametrisation of atenolol was performed using the GROMOS 54A7 united atom forcefield with a topology from the [ATB database](https://atb.uq.edu.au/molecule.py?molid=23433). A single molecule of atenolol was solvated and equilibrated, before collecting a 50 ns trajectory using the GROMACS molecular dynamics simulator. -A reduced copy of this trajectory is provided in the tutorial files (as ``ref.xtc``, ``ref.gro`` contains the initial structure) since the original is prohibitively large. +A reduced copy of this trajectory is provided in the tutorial files (as `ref.xtc`, `ref.gro` contains the initial structure) since the original is prohibitively large. + +## Mapping Design -Mapping Design --------------- -Designing a suitable mapping from the atomistic to the coarse-grained representation requires some experience and a degree of `chemical intuition`, but the ease with which the mapping may be modified using PyCGTOOL allows the mapping to be iterated much more quickly than if the construction of the CG model were to be performed manually. +Designing a suitable mapping from the atomistic to the coarse-grained representation requires some experience and a degree of 'chemical intuition', but the ease with which the mapping may be modified using PyCGTOOL allows the mapping to be iterated much more quickly than if the construction of the CG model were to be performed manually. The process of designing a mapping involves splitting the molecule into fragments, each of which contains approximately four heavy atoms. Start by finding functional groups such as amides or carboxylates, each of which may become a single bead. @@ -31,117 +30,138 @@ It will probably be the case that there is no obviously best mapping and bond to Once the mapping and bond topology have been determined, they must be put into a format readable by PyCGTOOL. This format is as described in the introduction to PyCGTOOL. The mapping file must contain a molecule header which is the residue name enclosed in square brackets. -Each subsequent line represents a single CG bead and is of the structure (where items in square brackets are optional):: +Each subsequent line represents a single CG bead and is of the structure (where items in square brackets are optional): - [] [ ...] +``` + [] [ ...] +``` The bonding file has a similar structure with a molecule header followed by lines defining each bond in the format:: - +``` + +``` It is not necessary to define angles since PyCGTOOL is able to infer these from the bond network. If only a subset of the possible angles require parameters then they may be listed, preventing automatic enumeration of all possible angles. The mapping used in the paper to describe atenolol (just one of the several possible mappings) is described by the following input files. -``atenolol.map``:: - - [36KB] - N1 P1 N1 C12 C13 C14 - O1 P1 O3 C1 C2 C3 - O2 SP3 O2 C4 - C1 SC3 C5 C6 - C2 SC3 C8 C9 - C3 SC3 C7 C10 - N2 P5 C11 O1 N2 - -``atenolol.bnd``:: - - [36KB] - N1 O1 - O1 O2 - O2 C1 - O2 C2 - C1 C2 - C1 C3 - C2 C3 - C3 N2 - -Model Generation ----------------- +``` +; atenolol.map +[36KB] +N1 P1 N1 C12 C13 C14 +O1 P1 O3 C1 C2 C3 +O2 SP3 O2 C4 +C1 SC3 C5 C6 +C2 SC3 C8 C9 +C3 SC3 C7 C10 +N2 P5 C11 O1 N2 +``` + +``` +; atenolol.bnd +[36KB] +N1 O1 +O1 O2 +O2 C1 +O2 C2 +C1 C2 +C1 C3 +C2 C3 +C3 N2 +``` + +## Model Generation + The process of model generation after having created the mapping and bond definition files is automated by PyCGTOOL. In the simplest case, a parameter set may be generated simply by passing the four input files to PyCGTOOL:: - pycgtool ref.gro ref.xtc -m atenolol.map -b atenolol.bnd +``` +pycgtool ref.gro ref.xtc -m atenolol.map -b atenolol.bnd +``` -This will create two output files ``out.gro``, the mapped CG coordinates, and ``out.itp``, the calculated CG model parameters. +This will create two output files `out.gro`, the mapped CG coordinates, and `out.itp`, the calculated CG model parameters. + +## Running the CG Simulation -Running the CG Simulation -------------------------- Note: These instructions assume the use of GROMACS 5.0 or newer. From this stage the usual preparation of MARTINI/GROMACS simulations applies. -The output coordinates ``out.gro`` must be solvated using the GROMACS tool `gmx solvate` with the options:: +The output coordinates `out.gro` must be solvated using the GROMACS tool `gmx solvate` with the options:: - gmx solvate -cp out.gro -cs ../../data/water.gro -o solv.gro -radius 0.21 +``` +gmx solvate -cp out.gro -cs ../../data/water.gro -o solv.gro -radius 0.21 +``` Since MARTINI water cannot be automatically added to the `.top` file, this must be done manually. -A template file, ``template.top``, is provided. -Copy this to ``topol.top`` and add the line "W 251" to the bottom, since 251 should be the number of water molecules added by `gmx solvate`. +A template file, `template.top`, is provided. +Copy this to `topol.top` and add the line `W 251` to the bottom, since 251 should be the number of water molecules added by `gmx solvate`. -The three stages of simulation: minimisation, equilibration, and production may then be run:: +The three stages of simulation: minimisation, equilibration, and production may then be run: - gmx grompp -f em.mdp -c solv.gro -p topol.top -o em.tpr - gmx mdrun -deffnm em +``` +gmx grompp -f em.mdp -c solv.gro -p topol.top -o em.tpr +gmx mdrun -deffnm em - gmx grompp -f npt.mdp -c em.gro -p topol.top -o npt.tpr - gmx mdrun -deffnm npt -v +gmx grompp -f npt.mdp -c em.gro -p topol.top -o npt.tpr +gmx mdrun -deffnm npt -v - gmx grompp -f md.mdp -c em.gro -p topol.top -o md.tpr - gmx mdrun -deffnm md -v +gmx grompp -f md.mdp -c em.gro -p topol.top -o md.tpr +gmx mdrun -deffnm md -v +``` These simulations should take a few minutes on a modern desktop. -Model Validation ----------------- +## Model Validation + It is recommended to perform validation before using a generated CG model for production simulations, so that we may have confidence in its ability to replicate the behaviour of the molecule being studied. The methods of validation applied in the PyCGTOOL paper are a comparison of the distribution of bonded term measurements between the CG test simulation and the atomistic reference simulation, and a comparison of the radius of gyration between these two simulations. -Additionally, other methods of validation should be applied relevant to the class of molecule being studied; for instance, validation of membrane lipids should compare the membrane thickness and surface area per lipid to the atomistic reference.o +Additionally, other methods of validation should be applied relevant to the class of molecule being studied; for instance, validation of membrane lipids should compare the membrane thickness and surface area per lipid to the atomistic reference. To compare the distribution of bonded terms, we must first rerun PyCGTOOL to generate samples of the bonded measurements. -For the atomistic reference simulation, this can be done by running:: - - pycgtool ref.gro ref.xtc -m atenolol.map -b atenolol.bnd --dump_measurements +For the atomistic reference simulation, this can be done by running: +``` +pycgtool ref.gro ref.xtc -m atenolol.map -b atenolol.bnd --dump_measurements +``` -PyCGTOOL will now output a sample of each measured bond length and angle (but since the reference trajectory is short, the target sample size is not met and all values are collected), in the files ``36KB_length.dat`` and ``36KB_angle.dat``. +PyCGTOOL will now output a sample of each measured bond length and angle (but since the reference trajectory is short, the target sample size is not met and all values are collected), in the files `36KB_length.dat` and `36KB_angle.dat`. Since we will be collecting samples of the same measurements from the CG simulation, these files should be renamed to, for instance, `ref_length.dat` and `ref_angle.dat`. -Collect the same samples for the CG simulation using:: +Collect the same samples for the CG simulation using: - pycgtool md.gro md.xtc -b atenolol.bnd +``` +pycgtool md.gro md.xtc -b atenolol.bnd +``` Since we provide a bond file, but not a mapping file, PyCGTOOL will know that this is intended to simply collect bond measurements and will automatically set the `dump_measurements` option to `True`. -Again, the files created will be called ``36KB_length.dat`` and ``36KB_angle.dat``. +Again, the files created will be called `36KB_length.dat` and `36KB_angle.dat`. -These samples were compared in the paper using an R script to generate a series of boxplots, but a simpler Python script is provided which may be used to compare the mean and standard deviations of the samples:: +These samples were compared in the paper using an R script to generate a series of boxplots, but a simpler Python script is provided which may be used to compare the mean and standard deviations of the samples: - ./average_columns.py ref_length.dat 36KB_length.dat - ./average_columns.py ref_angle.dat 36KB_angle.dat +``` +./average_columns.py ref_length.dat 36KB_length.dat +./average_columns.py ref_angle.dat 36KB_angle.dat +``` If the automatically generated parameters provide an accurate representation of the reference structure, the percentage error between the two samples will be small. -Validation of the more general molecular conformation may be performed by comparison of the radius of gyration of the reference and CG models. -This may be performed using the standard GROMACS too `gmx gyrate`:: +Validation of the more general molecular conformation may be performed by comparison of the radius of gyration of the reference and CG models +This may be performed using the standard GROMACS too `gmx gyrate`: - gmx gyrate -f ref.xtc -s ref-for-rgyr.tpr -o ref-gyr.xvg - gmx gyrate -f md.xtc -s md.tpr -o cg-gyr.xvg +``` +gmx gyrate -f ref.xtc -s ref-for-rgyr.tpr -o ref-gyr.xvg +gmx gyrate -f md.xtc -s md.tpr -o cg-gyr.xvg +``` In both cases select the 36KB group as the one on which to perform the calculation. These commands will calculate the radius of gyration for each trajectory frame for both the reference and CG simulations. -The resulting `.xvg` files may be visualised using a graphing program such as `xmgrace` or compared in the same way as the bonded samples, using:: +The resulting `.xvg` files may be visualised using a graphing program such as `xmgrace` or compared in the same way as the bonded samples, using: - ./average_columns.py ref-gyr.xvg cg-gyr.xvg +``` +./average_columns.py ref-gyr.xvg cg-gyr.xvg +``` As before, a small percentage difference in each of the columns suggests good replication of gross conformation. From e1f31447e0ac67ee6366a8bddbe0656353e24abf Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 27 Apr 2021 18:02:37 +0100 Subject: [PATCH 190/251] build: update dependencies --- .gitignore | 1 + poetry.lock | 241 +++++++++++++++++++++++++------------------------ pyproject.toml | 5 +- 3 files changed, 128 insertions(+), 119 deletions(-) diff --git a/.gitignore b/.gitignore index fca79a3..1a52c33 100644 --- a/.gitignore +++ b/.gitignore @@ -18,6 +18,7 @@ poetry.toml .cache .coverage .python-version +/build/ /cover/ /dist/ /docs/_build/ diff --git a/poetry.lock b/poetry.lock index 9eda7cc..694e8f3 100644 --- a/poetry.lock +++ b/poetry.lock @@ -112,7 +112,7 @@ toml = ["toml"] [[package]] name = "cython" -version = "0.29.22" +version = "0.29.23" description = "The Cython compiler for writing C extensions for the Python language." category = "main" optional = false @@ -185,7 +185,7 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" [[package]] name = "importlib-metadata" 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"^2.10.1" -yapf = "^0.30.0" +yapf = "^0.31.0" vulture = "^2.1" rstcheck = "^3.3.1" flake8 = "^3.8.4" @@ -60,6 +60,9 @@ myst-parser = "^0.13.5" [tool.poetry.extras] docs = ["Sphinx", "sphinx-autoapi", "sphinx-rtd-theme", "myst-parser"] +[tool.yapf] +column_limit = 110 + [build-system] requires = ["poetry>=0.12"] build-backend = "poetry.masonry.api" From 9f1fdfe033f400f0d63e65c4058992e7c4dbdfbf Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 27 Apr 2021 19:49:47 +0100 Subject: [PATCH 191/251] ci: replace test process with tox --- .github/workflows/python-package.yml | 43 +++----- .gitignore | 2 + poetry.lock | 150 +++++++++++++++++++-------- pyproject.toml | 1 + tox.ini | 32 ++++++ 5 files changed, 158 insertions(+), 70 deletions(-) create mode 100644 tox.ini diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index 9eb89a5..5958ce8 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -27,33 +27,22 @@ jobs: with: python-version: ${{ matrix.python-version }} - - name: Install Poetry - uses: snok/install-poetry@v1.1.1 - - - name: Install project and dependencies - run: | - poetry install - - - name: Test with pytest - run: | - poetry run pytest --cov=pycgtool --cov-report= - - - name: Lint with flake8 - stop build if fails - run: | - poetry run prospector --strictness veryhigh --test-warnings --tool pyflakes - - - name: Full lint - don't stop build - run: | - poetry run prospector --strictness veryhigh --test-warnings --member-warnings --max-line-length 120 --zero-exit - - - name: Test that docs build - run: | - SPHINXBUILD="poetry run sphinx-build" make -C docs html - - - name: Check that test coverage is above 80% + - name: Cache pip + uses: actions/cache@v2 + with: + # This path is specific to Ubuntu + path: ~/.cache/pip + # Look to see if there is a cache hit for the corresponding requirements file + key: ${{ runner.os }}-pip-${{ hashFiles('requirements.txt') }} + restore-keys: | + ${{ runner.os }}-pip- + ${{ runner.os }}- + + - name: Install Dependencies run: | - poetry run coverage report --fail-under=80 + python -m pip install --upgrade pip + pip install tox - - name: Test that distributable package builds + - name: Run Tests / Linter run: | - poetry build + tox diff --git a/.gitignore b/.gitignore index 1a52c33..666cfbd 100644 --- a/.gitignore +++ b/.gitignore @@ -18,10 +18,12 @@ poetry.toml .cache .coverage .python-version +.tox/ /build/ /cover/ /dist/ /docs/_build/ +/htmlcov/ /pycgtool.egg-info/ /tmp/ diff --git a/poetry.lock b/poetry.lock index 694e8f3..ee94050 100644 --- a/poetry.lock +++ b/poetry.lock @@ -6,6 +6,14 @@ category = "main" optional = false python-versions = "*" +[[package]] +name = "appdirs" +version = "1.4.4" +description = "A small Python module for determining appropriate platform-specific dirs, e.g. a \"user data dir\"." +category = "dev" +optional = false +python-versions = "*" + [[package]] name = "astroid" version = "2.4.1" @@ 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"sha256:09c61377ef072f43568207dc8e46ddeac6bcdcaf288d49011bda0e7f4d38c4a2"}, +] vulture = [ {file = "vulture-2.3-py2.py3-none-any.whl", hash = "sha256:f39de5e6f1df1f70c3b50da54f1c8d494159e9ca3d01a9b89eac929600591703"}, {file = "vulture-2.3.tar.gz", hash = "sha256:03d5a62bcbe9ceb9a9b0575f42d71a2d414070229f2e6f95fa6e7c71aaaed967"}, diff --git a/pyproject.toml b/pyproject.toml index 9658519..f8d7e9b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -56,6 +56,7 @@ Sphinx = "^3.4.3" sphinx-autoapi = "^1.5.1" sphinx-rtd-theme = "^0.5.1" myst-parser = "^0.13.5" +tox = "^3.23.0" [tool.poetry.extras] docs = ["Sphinx", "sphinx-autoapi", "sphinx-rtd-theme", "myst-parser"] diff --git a/tox.ini b/tox.ini new file mode 100644 index 0000000..6edc31a --- /dev/null +++ b/tox.ini @@ -0,0 +1,32 @@ +[tox] +isolated_build = true +envlist = clean,lint,test,report + +[testenv] +allowlist_externals = poetry +commands = + poetry install + +[testenv:lint] +commands = + poetry run flake8 pycgtool + +[testenv:test] +commands = + poetry run pytest --cov=pycgtool --cov-append test/ +setenv = + COVERAGE_FILE = .coverage.{envname} + +[testenv:report] +commands = + poetry run coverage combine + poetry run coverage html + poetry run coverage report --fail-under=80 +depends = test + +[testenv:clean] +skip_install = true +commands = poetry run coverage erase + +[flake8] +max-line-length = 120 From fdc3b33ce498d405e05b01a5f1cec7d55c5f4a64 Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 27 Apr 2021 20:05:27 +0100 Subject: [PATCH 192/251] ci: remove poetry from tox run --- tox.ini | 22 +++++++++++++--------- 1 file changed, 13 insertions(+), 9 deletions(-) diff --git a/tox.ini b/tox.ini index 6edc31a..b23fb11 100644 --- a/tox.ini +++ b/tox.ini @@ -3,30 +3,34 @@ isolated_build = true envlist = clean,lint,test,report [testenv] -allowlist_externals = poetry -commands = - poetry install +deps = + coverage + flake8 + pytest + pytest-cov [testenv:lint] commands = - poetry run flake8 pycgtool + flake8 pycgtool [testenv:test] commands = - poetry run pytest --cov=pycgtool --cov-append test/ + pytest --cov=pycgtool --cov-append test/ setenv = COVERAGE_FILE = .coverage.{envname} [testenv:report] +skip_install = true commands = - poetry run coverage combine - poetry run coverage html - poetry run coverage report --fail-under=80 + coverage combine + coverage html + coverage report --fail-under=80 depends = test [testenv:clean] skip_install = true -commands = poetry run coverage erase +commands = + coverage erase [flake8] max-line-length = 120 From a225d803cbfd516bd5a022f230ee791596bbcbf8 Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 27 Apr 2021 20:16:43 +0100 Subject: [PATCH 193/251] style: fix lint error --- pycgtool/bondset.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index f8c086d..faefae6 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -392,8 +392,7 @@ def write_bond_angle_dih(bonds, "Parameters have not been calculated."), mol) continue - if not all( - (bond.fconst is not None for bond in self._molecules[mol])): + if not all(bond.fconst is not None for bond in self._molecules[mol]): logger.warning(("Molecule '%s' has no measured bond values. " "Parameters have not been calculated."), mol) continue From 3d1bd7f5fde17b5c0300f70300cfa3b0f42cb3f1 Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 27 Apr 2021 20:56:40 +0100 Subject: [PATCH 194/251] fix: replace reference to requirements.txt in CI --- .github/workflows/python-package.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index 5958ce8..b2c9016 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -33,7 +33,7 @@ jobs: # This path is specific to Ubuntu path: ~/.cache/pip # Look to see if there is a cache hit for the corresponding requirements file - key: ${{ runner.os }}-pip-${{ hashFiles('requirements.txt') }} + key: ${{ runner.os }}-pip-${{ hashFiles('pyproject.toml') }} restore-keys: | ${{ runner.os }}-pip- ${{ runner.os }}- From 6675266eb1cbfa2510165f2dec339d74757d40e2 Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 27 Apr 2021 21:02:08 +0100 Subject: [PATCH 195/251] ci: add python 3.9 and 3.10 --- .github/workflows/python-package.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index b2c9016..0eeff2b 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -14,7 +14,7 @@ jobs: strategy: fail-fast: false matrix: - python-version: [3.6, 3.7, 3.8] + python-version: [3.6, 3.7, 3.8, 3.9, 3.10] os: [ubuntu-latest, macos-latest] runs-on: ${{ matrix.os }} From 51431910aeb8b70bef90aba82183d040282d6912 Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 27 Apr 2021 21:03:22 +0100 Subject: [PATCH 196/251] fix: python 3.10 this time - not 3.1 --- .github/workflows/python-package.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index 0eeff2b..3cfef2f 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -14,7 +14,7 @@ jobs: strategy: fail-fast: false matrix: - python-version: [3.6, 3.7, 3.8, 3.9, 3.10] + python-version: ["3.6", "3.7", "3.8", "3.9", "3.10"] os: [ubuntu-latest, macos-latest] runs-on: ${{ matrix.os }} From 80a90e1c62f245dab2f85e2533612c8b19a7c9d0 Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 27 Apr 2021 21:04:54 +0100 Subject: [PATCH 197/251] fix: remove 3.10 - it's not in the cache yet --- .github/workflows/python-package.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index 3cfef2f..44d8b09 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -14,7 +14,7 @@ jobs: strategy: fail-fast: false matrix: - python-version: ["3.6", "3.7", "3.8", "3.9", "3.10"] + python-version: ["3.6", "3.7", "3.8", "3.9"] os: [ubuntu-latest, macos-latest] runs-on: ${{ matrix.os }} From f2365371b725c0fa5e37cc764d1485d5d20d6ee1 Mon Sep 17 00:00:00 2001 From: James Graham Date: Wed, 28 Apr 2021 21:09:17 +0100 Subject: [PATCH 198/251] ci: add release publish action --- .github/workflows/publish.yml | 28 ++++++++++++++++++++++++++++ 1 file changed, 28 insertions(+) create mode 100644 .github/workflows/publish.yml diff --git a/.github/workflows/publish.yml b/.github/workflows/publish.yml new file mode 100644 index 0000000..5a8594a --- /dev/null +++ b/.github/workflows/publish.yml @@ -0,0 +1,28 @@ +name: Publish + +on: + release: + types: + - created + +jobs: + publish: + runs-on: ubuntu-latest + + steps: + - uses: actions/checkout@v2 + + - name: Set up Python + uses: actions/setup-python@v1 + with: + python-version: "3.8" + + - name: Install Poetry + uses: snok/install-poetry@v1.1.4 + + - name: Publish + env: + PYPI_TOKEN: ${{ secrets.PYPI_TOKEN }} + run: | + poetry config pypi-token.pypi $PYPI_TOKEN + poetry publish --build From 94d4db3207469daf07937369e4a95a938b6f1d5c Mon Sep 17 00:00:00 2001 From: James Graham Date: Wed, 28 Apr 2021 21:12:56 +0100 Subject: [PATCH 199/251] build: update to poetry-core for build system --- pyproject.toml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index f8d7e9b..41ea306 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -65,5 +65,5 @@ docs = ["Sphinx", "sphinx-autoapi", "sphinx-rtd-theme", "myst-parser"] column_limit = 110 [build-system] -requires = ["poetry>=0.12"] -build-backend = "poetry.masonry.api" +requires = ["poetry-core>=1.0.0"] +build-backend = "poetry.core.masonry.api" From 7810e1b338bb65204b8b72231376e84103def37c Mon Sep 17 00:00:00 2001 From: James Graham Date: Wed, 28 Apr 2021 21:34:40 +0100 Subject: [PATCH 200/251] ci: simplify tox config --- tox.ini | 29 ++++++----------------------- 1 file changed, 6 insertions(+), 23 deletions(-) diff --git a/tox.ini b/tox.ini index b23fb11..563aaaf 100644 --- a/tox.ini +++ b/tox.ini @@ -1,36 +1,19 @@ [tox] isolated_build = true -envlist = clean,lint,test,report +envlist = lint,test -[testenv] +[testenv:lint] deps = - coverage flake8 - pytest - pytest-cov - -[testenv:lint] commands = flake8 pycgtool [testenv:test] +deps = + pytest + pytest-cov commands = - pytest --cov=pycgtool --cov-append test/ -setenv = - COVERAGE_FILE = .coverage.{envname} - -[testenv:report] -skip_install = true -commands = - coverage combine - coverage html - coverage report --fail-under=80 -depends = test - -[testenv:clean] -skip_install = true -commands = - coverage erase + pytest --cov=pycgtool --cov-fail-under=80 test/ [flake8] max-line-length = 120 From 648d4264c2154004d39b738f2669b25354331874 Mon Sep 17 00:00:00 2001 From: James Graham Date: Wed, 28 Apr 2021 21:53:01 +0100 Subject: [PATCH 201/251] test: tox allow parallel python versions --- tox.ini | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tox.ini b/tox.ini index 563aaaf..73461d7 100644 --- a/tox.ini +++ b/tox.ini @@ -1,6 +1,6 @@ [tox] isolated_build = true -envlist = lint,test +envlist = lint,py3 [testenv:lint] deps = @@ -8,7 +8,7 @@ deps = commands = flake8 pycgtool -[testenv:test] +[testenv] deps = pytest pytest-cov From ff22ee676b3944c11c3507d5e1c4fa6b1f591741 Mon Sep 17 00:00:00 2001 From: James Graham Date: Thu, 29 Apr 2021 21:34:54 +0100 Subject: [PATCH 202/251] build: make MDPlus optional dependency Use new version from PyPI rather than BitBucket Should support required features now --- pycgtool/__main__.py | 8 ++++++-- pyproject.toml | 3 ++- 2 files changed, 8 insertions(+), 3 deletions(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index 52f8574..c5ec0a0 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -9,7 +9,6 @@ import time import typing -from mdplus.multiscale import GLIMPS from rich.logging import RichHandler from .frame import Frame @@ -63,7 +62,11 @@ def apply_mapping(self, in_frame: Frame) -> typing.Tuple[Mapping, Frame]: out_frame.save(self.get_output_filepath('gro'), frame_number=0) if self.config.backmapper_resname and self.out_frame.n_frames > 1: - self.train_backmapper(self.config.resname) + try: + self.train_backmapper(self.config.resname) + + except ImportError: + logger.error('MDPlus must be installed to perform backmapping') return mapping, out_frame @@ -98,6 +101,7 @@ def measure_bonds(self) -> None: logger.info('Finished writing bond measurements to file') def train_backmapper(self, resname: str): + from mdplus.multiscale import GLIMPS sel = f'resname {resname}' aa_subset_traj = self.in_frame._trajectory.atom_slice( diff --git a/pyproject.toml b/pyproject.toml index 41ea306..226550b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -36,7 +36,7 @@ cython = "^0.29.21" astunparse = "1.6.2" # See https://github.com/mdtraj/mdtraj/issues/1613 mdtraj = "^1.9.5" rich = "^9.2.0" -mdplus = { git = "https://bitbucket.org/claughton/mdplus.git" } +mdplus = { version = "^0.0.5", optional = true } # Extra for building docs Sphinx = { version = "^3.4.3", optional = true } @@ -59,6 +59,7 @@ myst-parser = "^0.13.5" tox = "^3.23.0" [tool.poetry.extras] +backmapping = ["mdplus"] docs = ["Sphinx", "sphinx-autoapi", "sphinx-rtd-theme", "myst-parser"] [tool.yapf] From 3edf562f1dfb71599dc40d78e5b824c0c2417eca Mon Sep 17 00:00:00 2001 From: James Graham Date: Thu, 29 Apr 2021 21:35:24 +0100 Subject: [PATCH 203/251] fix: add missing changes to poetry lockfile --- poetry.lock | 22 +++++++++------------- 1 file changed, 9 insertions(+), 13 deletions(-) diff --git a/poetry.lock b/poetry.lock index ee94050..83b81f6 100644 --- a/poetry.lock +++ b/poetry.lock @@ -279,7 +279,7 @@ name = "joblib" version = "1.0.1" description = "Lightweight pipelining with Python functions" category = "main" -optional = false +optional = true python-versions = ">=3.6" [[package]] @@ -345,20 +345,13 @@ name = "mdplus" version = "0.0.5" description = "Tools for molecular dynamics simulation setup and analysis." category = "main" -optional = false +optional = true python-versions = "*" -develop = false [package.dependencies] scikit-learn = "*" scipy = "*" -[package.source] -type = "git" -url = "https://bitbucket.org/claughton/mdplus.git" -reference = "master" -resolved_reference = "da77e8406d435ed8b78275c2a3e43795d77f0f60" - [[package]] name = "mdtraj" version = "1.9.5" @@ -705,7 +698,7 @@ name = "scikit-learn" version = "0.24.1" description = "A set of python modules for machine learning and data mining" category = "main" -optional = false +optional = true python-versions = ">=3.6" [package.dependencies] @@ -900,7 +893,7 @@ name = "threadpoolctl" version = "2.1.0" description = "threadpoolctl" category = "main" -optional = false +optional = true python-versions = ">=3.5" [[package]] @@ -1031,12 +1024,13 @@ docs = ["sphinx", "jaraco.packaging (>=8.2)", "rst.linker (>=1.9)"] testing = ["pytest (>=4.6)", "pytest-checkdocs (>=1.2.3)", "pytest-flake8", "pytest-cov", "pytest-enabler", "jaraco.itertools", "func-timeout", "pytest-black (>=0.3.7)", "pytest-mypy"] [extras] +backmapping = ["mdplus"] docs = ["Sphinx", "sphinx-autoapi", "sphinx-rtd-theme", "myst-parser"] [metadata] lock-version = "1.1" python-versions = "^3.6" -content-hash = "92dba443958278291ba17ad4812cc72198144b93998a4c7c074842fdc77272d6" +content-hash = "c5d9c3b58fa8b5eba2a06b73e25cb08fdeccb866cb95b2280dde281a1d831de7" [metadata.files] alabaster = [ @@ -1304,7 +1298,9 @@ mdit-py-plugins = [ {file = "mdit-py-plugins-0.2.6.tar.gz", hash = "sha256:1e467ca2ea056e8065cbd5d6c61e5052bb50826bde84c40f6a5ed77e82125710"}, {file = "mdit_py_plugins-0.2.6-py3-none-any.whl", hash = "sha256:77fd75dad81109ee91f30eb49146196f79afbbae041f298ae4886c8c2b5e23d7"}, ] -mdplus = [] +mdplus = [ + {file = "mdplus-0.0.5.tar.gz", hash = "sha256:6ec9cc1d42e94898f1cf958765a9e93f9ca9c1e35d098f6ac05b38350103db88"}, +] mdtraj = [ {file = "mdtraj-1.9.5-cp36-cp36m-manylinux1_x86_64.whl", hash = "sha256:c02a9a589acc98dd3cc4db9b0cb21725f5e2cb9484c14cc4fa032a4663c7a1e9"}, {file = "mdtraj-1.9.5-cp37-cp37m-manylinux1_x86_64.whl", hash = "sha256:8816f9a91826e46a413fd1a5ffd663b4076cf4c3b8930bb2046814d1438a88ee"}, From 5d0c285a8dad25889dfc3852aa5e5f5bf7050dfa Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 10 May 2021 20:14:44 +0100 Subject: [PATCH 204/251] style: clean some linter warnings from sanitize.py --- sanitize.py | 23 +++++++++++------------ 1 file changed, 11 insertions(+), 12 deletions(-) diff --git a/sanitize.py b/sanitize.py index adc1e95..4c75ac2 100755 --- a/sanitize.py +++ b/sanitize.py @@ -1,17 +1,18 @@ #!/usr/bin/env python3 import argparse +EXPECTED_TOKS = { + "bonds": 5, + "angles": 6, + "dihedrals": 8, + "constraints": 4, + "pairs": -1 +} + def main(args): with open(args.input) as infile, open(args.output, "w") as outfile: section = "" - expected_toks = { - "bonds": 5, - "angles": 6, - "dihedrals": 8, - "constraints": 4, - "pairs": -1 - } has_constr = False constr_lines = [] @@ -40,10 +41,10 @@ def main(args): print(line, file=outfile) continue - if len(line.split()) < expected_toks.get(section, 0): + if len(line.split()) < EXPECTED_TOKS.get(section, 0): continue - if expected_toks.get(section, 0) < 0: + if EXPECTED_TOKS.get(section, 0) < 0: continue # Convert high force constants to constraints @@ -67,6 +68,4 @@ def main(args): default=None, help="Convert high force constants to constraints") - args = parser.parse_args() - - main(args) + main(parser.parse_args()) From be4ca71b1b08883892c0c8cca1ee02e573d32c23 Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 19 Apr 2021 21:30:12 +0100 Subject: [PATCH 205/251] docs: update tutorial page (cherry picked from commit c6ab02b36c99d3c01d4f2753e24642bfbd4025dd) --- docs/tutorial.md | 29 ++++++++++++++------------ docs/tutorial_files/atenolol.map | 8 +++++++ docs/tutorial_files/average_columns.py | 16 +++++++++----- 3 files changed, 35 insertions(+), 18 deletions(-) create mode 100644 docs/tutorial_files/atenolol.map diff --git a/docs/tutorial.md b/docs/tutorial.md index d1660c3..a0b5c61 100644 --- a/docs/tutorial.md +++ b/docs/tutorial.md @@ -2,10 +2,9 @@ This tutorial follows the complete process of parametrising a new molecule within the MARTINI forcefield, covering aspects of mapping design, model generation and model validation. PyCGTOOL is used at multiple stages, showing its use in several different situations. -All files required to follow this tutorial are present in the `doc/tutorial_files` directory. - -The molecule chosen as a target for this parametrisation is the {math}`\beta_1` antagonist atenolol. +All files required to follow this tutorial are present in the `docs/tutorial_files` directory of the [PyCGTOOL repository](https://github.com/jag1g13/pycgtool). +The molecule chosen as a target for this parametrisation is the beta-receptor antagonist atenolol. ## Atomistic Simulation @@ -36,7 +35,7 @@ Each subsequent line represents a single CG bead and is of the structure (where [] [ ...] ``` -The bonding file has a similar structure with a molecule header followed by lines defining each bond in the format:: +The bonding file has a similar structure with a molecule header followed by lines defining each bond in the format: ``` @@ -75,7 +74,7 @@ C3 N2 ## Model Generation The process of model generation after having created the mapping and bond definition files is automated by PyCGTOOL. -In the simplest case, a parameter set may be generated simply by passing the four input files to PyCGTOOL:: +In the simplest case, a parameter set may be generated simply by passing the four input files to PyCGTOOL: ``` pycgtool ref.gro ref.xtc -m atenolol.map -b atenolol.bnd @@ -88,15 +87,17 @@ This will create two output files `out.gro`, the mapped CG coordinates, and `out Note: These instructions assume the use of GROMACS 5.0 or newer. From this stage the usual preparation of MARTINI/GROMACS simulations applies. -The output coordinates `out.gro` must be solvated using the GROMACS tool `gmx solvate` with the options:: +The output coordinates `out.gro` must be solvated using the GROMACS tool `gmx solvate` with the options: ``` gmx solvate -cp out.gro -cs ../../data/water.gro -o solv.gro -radius 0.21 ``` +When we run this, GROMACS will tell us how many solvent molecules have been added - remember this number! + Since MARTINI water cannot be automatically added to the `.top` file, this must be done manually. -A template file, `template.top`, is provided. -Copy this to `topol.top` and add the line `W 251` to the bottom, since 251 should be the number of water molecules added by `gmx solvate`. +A template file, `template.top`, is provided. +Copy this to `topol.top` and add a new line to the bottom with a `W`, a space, then the number of solvent molecules added by `gmx solvate`. The three stages of simulation: minimisation, equilibration, and production may then be run: @@ -116,26 +117,27 @@ These simulations should take a few minutes on a modern desktop. ## Model Validation It is recommended to perform validation before using a generated CG model for production simulations, so that we may have confidence in its ability to replicate the behaviour of the molecule being studied. -The methods of validation applied in the PyCGTOOL paper are a comparison of the distribution of bonded term measurements between the CG test simulation and the atomistic reference simulation, and a comparison of the radius of gyration between these two simulations. +The methods of validation applied in the [PyCGTOOL paper](https://pubs.acs.org/doi/abs/10.1021/acs.jcim.7b00096) are a comparison of the distribution of bonded term measurements between the CG test simulation and the atomistic reference simulation, and a comparison of the radius of gyration between these two simulations. Additionally, other methods of validation should be applied relevant to the class of molecule being studied; for instance, validation of membrane lipids should compare the membrane thickness and surface area per lipid to the atomistic reference. To compare the distribution of bonded terms, we must first rerun PyCGTOOL to generate samples of the bonded measurements. For the atomistic reference simulation, this can be done by running: ``` -pycgtool ref.gro ref.xtc -m atenolol.map -b atenolol.bnd --dump_measurements +pycgtool ref.gro ref.xtc -m atenolol.map -b atenolol.bnd --dump-measurements ``` -PyCGTOOL will now output a sample of each measured bond length and angle (but since the reference trajectory is short, the target sample size is not met and all values are collected), in the files `36KB_length.dat` and `36KB_angle.dat`. +PyCGTOOL will output a sample of each measured bond length and angle, in the files `36KB_length.dat` and `36KB_angle.dat`. +Since the reference trajectory is short this will give us the measurements from every frame, but for longer trajectories it gives us a sample of 10,000 values to make the analysis quicker. Since we will be collecting samples of the same measurements from the CG simulation, these files should be renamed to, for instance, `ref_length.dat` and `ref_angle.dat`. -Collect the same samples for the CG simulation using: +Next, we collect the same samples for the CG simulation using: ``` pycgtool md.gro md.xtc -b atenolol.bnd ``` -Since we provide a bond file, but not a mapping file, PyCGTOOL will know that this is intended to simply collect bond measurements and will automatically set the `dump_measurements` option to `True`. +Since we provide a bond file, but not a mapping file, PyCGTOOL will know that this is intended to collect bond measurements and will set the `--dump-measurements` option automatically. Again, the files created will be called `36KB_length.dat` and `36KB_angle.dat`. These samples were compared in the paper using an R script to generate a series of boxplots, but a simpler Python script is provided which may be used to compare the mean and standard deviations of the samples: @@ -164,6 +166,7 @@ The resulting `.xvg` files may be visualised using a graphing program such as `x ``` As before, a small percentage difference in each of the columns suggests good replication of gross conformation. +Note that the first column is the time in picoseconds, so don't worry if that column doesn't match - the other four columns are the total radius of gyration, and components along the X, Y and Z axes respectively. In addition to these simple forms of validation, it is recommended that further validation, relevant to the class of molecule, is performed. In the case of membane lipids, for instance, this may take the form of an assessment of membrane thickness and surface area per lipid. diff --git a/docs/tutorial_files/atenolol.map b/docs/tutorial_files/atenolol.map new file mode 100644 index 0000000..57268b0 --- /dev/null +++ b/docs/tutorial_files/atenolol.map @@ -0,0 +1,8 @@ +[36KB] +N1 P1 N1 C12 C13 C14 +O1 P1 O3 C1 C2 C3 +O2 SP3 O2 C4 +C1 SC3 C5 C6 +C2 SC3 C8 C9 +C3 SC3 C7 C10 +N2 P5 C11 O1 N2 diff --git a/docs/tutorial_files/average_columns.py b/docs/tutorial_files/average_columns.py index f96726d..6841ac8 100755 --- a/docs/tutorial_files/average_columns.py +++ b/docs/tutorial_files/average_columns.py @@ -1,46 +1,52 @@ #!/usr/bin/env python3 -""" -Calculate mean and standard deviation of column data using Welford's one pass algorithm -""" +"""Calculate mean and standard deviation of column data using Welford's one pass algorithm.""" import sys import numpy as np np.set_printoptions(formatter={"float": lambda x: "{0:10.3f}".format(x)}) + def average_columns(filename): with open(filename) as f: mean, sdev = None, None nlines = 0 for line in f: - if not line.strip(): + line = line.strip() + if not line: continue + try: cols = np.array(list(map(float, line.split()))) + except ValueError: continue + if mean is None: mean = np.zeros(len(cols)) sdev = np.zeros(len(cols)) + nlines += 1 delta = cols - mean mean += delta / nlines sdev += delta * (cols - mean) - sdev = np.sqrt(sdev / (nlines - 1)) print("File: {0}".format(filename)) print("Mean: {0}".format(mean)) print("Sdev: {0}".format(sdev)) print() + return (mean, sdev) + def compare_files(filename1, filename2): means = (average_columns(filename1)[0], average_columns(filename2)[0]) print("Diff: {0}".format(means[1] - means[0])) print("%Dif: {0}".format(100. * (means[1] - means[0]) / means[0])) + if __name__ == "__main__": if len(sys.argv) == 2: average_columns(sys.argv[1]) From f33cd1a3e30ec0359bb5ed24680e022ad613df0a Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 10 May 2021 20:29:35 +0100 Subject: [PATCH 206/251] docs: clean docs files no longer necessary (cherry picked from commit dfc5049104eccb8f9c02dd63d28c8e0135698670) --- docs/file-formats.md | 27 +++++++++++++++------- docs/{mapping-only.rst => mapping-only.md} | 17 ++++++++------ 2 files changed, 29 insertions(+), 15 deletions(-) rename docs/{mapping-only.rst => mapping-only.md} (70%) diff --git a/docs/file-formats.md b/docs/file-formats.md index 587e487..4e3c3ce 100644 --- a/docs/file-formats.md +++ b/docs/file-formats.md @@ -3,7 +3,7 @@ ## Mapping Definition File An example of mapping definition file for the monosaccharide allose taken from `test/data/sugar.map` is shown below. -Molecule names (as present in the gro coordinate file) are used as section headers inside square brackets. +Molecule names (as present in the coordinate file) are used as section headers inside square brackets. Each of the following lines describes a single coarse-grained bead mapping. The items on a line are: - the name of the bead @@ -13,8 +13,8 @@ The items on a line are: All items on a line are whitespace separated. Multiple molecules may be specified in their own sections. -It is not recommended to provide a mapping for water since MARTINI water combines four molecules into a single bead which is not yet supported by PyCGTOOL. -Note that bead charges in the MARTINI framework are by convention integers and are used only for formally charged functional groups. An example of a molecule mapping using charges can be found in `test/data/dppc.map`. +It is not recommended to provide a mapping for water since MARTINI water combines four molecules into a single bead which is not possible to map directly. +Note that bead charges in the MARTINI framework are by convention integers and are used only for formally charged functional groups. ``` ; comments begin with a semicolon @@ -26,15 +26,26 @@ C4 P3 C4 O4 C5 P2 C5 C6 O6 O5 P4 O5 -[SOL] -W P4 OW HW1 HW2 +[DPPC] +NC3 Q0 1 NC3 +PO4 Qa -1 PO4 +GL1 Na GL1 +GL2 Na GL2 +C1A C1 C1A +C2A C3 C2A +C3A C1 C3A +C4A C1 C4A +C1B C1 C1B +C2B C3 C2B +C3B C1 C3B +C4B C1 C4B ``` -The Martini 3.0 force field has now introduced the use of virtual sites for polycylic compounds or polysaccharides in order to improve numerical stability for highly constrained structures. +The Martini force field has introduced in version 3 the use of virtual sites for polycylic compounds or polysaccharides in order to improve numerical stability for highly constrained structures. Below is an example of how virtual sites can be included in the mapping file for naphthalene (see `/test/data/martini3/naphthalene.map`). Similar to the previously described mapping syntax, a virtual site is defined with a prefix of ``@v`` as follows `@v [name] [type] [charge] [constructing beads]`. The constructing beads refer to a list of space delimited coarse grained bead names from which the position of the virtual site will be calculated. -Currently virtual sites can be constructed from either the center of geometry or mass of the constructing sites via the `--virtual_map_center` flag. +Currently virtual sites can be constructed from either the center of geometry or mass of the constructing sites via the `--virtual-map-center` flag. ``` [ NAPH ] @@ -54,7 +65,7 @@ Each line is a list of bead names, using the names defined in the mapping file. Two bead names on a line defines a bond length, three defines an angle, and four defines a dihedral. If no angles are defined for a molecule, PyCGTOOL will construct all angles from the list of bonds. -This may also be enabled for dihedrals via the `--generate_dihedrals` flag, but is not recommended as in most cases coarse-grained models do not require dihedrals. +This may also be enabled for dihedrals via the `--generate-dihedrals` flag, but is not recommended as in most cases coarse-grained models do not require dihedrals. Additionally, any angles inside a triangle of bond lengths are excluded from the output as they often cause simulation stability issues when used in conjunction with LINCS. ``` diff --git a/docs/mapping-only.rst b/docs/mapping-only.md similarity index 70% rename from docs/mapping-only.rst rename to docs/mapping-only.md index aee79af..1abffb5 100644 --- a/docs/mapping-only.rst +++ b/docs/mapping-only.md @@ -1,5 +1,4 @@ -Mapping Only Mode -================= +# Mapping Only Mode PyCGTOOL may be used in mapping only mode to simply convert an all-atom (AA) coordinate file into its coarse-grained (CG) representation. In this respect it functions similarly to the MARTINI tool `Martinize`. @@ -9,12 +8,16 @@ The main uses of the functionality are: - Use a pre-equilibrated AA coordinate file as the starting point for a CG simulation In order to perform the AA to CG mapping, a PyCGTOOL mapping file is required. -For guidance on the creation of this file see the full :doc:`tutorial`. +For guidance on the creation of this file see the full [tutorial](tutorial). -To perform a mapping from a single snapshot file (e.g. PDB, GRO, etc.) use the command:: +To perform a mapping from a single snapshot file (e.g. PDB, GRO, etc.) use the command: - pycgtool -m +``` +pycgtool -m +``` -To perform a mapping of a complete trajectory (e.g. XTC, DCD, etc.) use the command:: +To perform a mapping of a complete trajectory (e.g. XTC, DCD, etc.) use the command: - pycgtool -m +``` +pycgtool -m +``` From 685f0fb6464896819fffbf314e5ae0797ac46c57 Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 10 May 2021 20:41:07 +0100 Subject: [PATCH 207/251] build: bump version number to beta --- pyproject.toml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 226550b..a3529c5 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [tool.poetry] name = "pycgtool" -version = "2.0.0-alpha.7" +version = "2.0.0-beta.1" description = "Generate coarse-grained molecular dynamics models from atomistic trajectories." authors = ["James Graham "] license = "GPL-3.0-only" @@ -15,7 +15,7 @@ keywords = [ ] classifiers = [ - "Development Status :: 3 - Alpha", + "Development Status :: 4 - Beta", "Environment :: Console", "Intended Audience :: Science/Research", "Topic :: Scientific/Engineering :: Chemistry", From 5c6bd70f42a364521b8b25bdeedebf7d9869a32a Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 24 May 2021 20:09:52 +0100 Subject: [PATCH 208/251] refactor(test): mv test/ tests/ Conforms with standard naming scheme --- {test => tests}/__init__.py | 0 {test => tests}/data/ALLA_angle.dat | 0 {test => tests}/data/ALLA_angle_one.dat | 0 {test => tests}/data/ALLA_dihedral.dat | 0 {test => tests}/data/ALLA_dihedral_one.dat | 0 {test => tests}/data/ALLA_length.dat | 0 {test => tests}/data/ALLA_length_one.dat | 0 {test => tests}/data/dppc.gro | 0 {test => tests}/data/dppc.map | 0 {test => tests}/data/duplicate_atoms.bnd | 0 {test => tests}/data/ffout.ff/atomtypes.atp | 0 {test => tests}/data/ffout.ff/forcefield.doc | 0 {test => tests}/data/ffout.ff/forcefield.itp | 0 {test => tests}/data/ffout.ff/martini_v2.2.itp | 0 {test => tests}/data/ffout.ff/out.r2b | 0 {test => tests}/data/ffout.ff/out.rtp | 0 {test => tests}/data/ffout.ff/w.itp | 0 {test => tests}/data/ffout.ff/watermodels.dat | 0 {test => tests}/data/martini.map | 0 {test => tests}/data/martini3/four.gro | 0 {test => tests}/data/martini3/four.itp | 0 {test => tests}/data/martini3/four.map | 0 {test => tests}/data/martini3/naphthalene.bnd | 0 {test => tests}/data/martini3/naphthalene.gro | 0 {test => tests}/data/martini3/naphthalene.map | 0 {test => tests}/data/martini3/naphthalene_out.itp | 0 {test => tests}/data/martini_aminoacids.map | 0 {test => tests}/data/martini_lipids.map | 0 {test => tests}/data/membrane/AT_AA_POPE.itp | 0 {test => tests}/data/membrane/AT_AA_POPG.itp | 0 {test => tests}/data/membrane/PII_charmm36.itp | 0 {test => tests}/data/membrane/TOCL2.itp | 0 {test => tests}/data/membrane/membrane.gro | 0 {test => tests}/data/membrane/membrane.map | 0 {test => tests}/data/membrane/membrane.top | 0 {test => tests}/data/membrane/twice.itp | 0 {test => tests}/data/nosections.cfg | 0 {test => tests}/data/pbcpolyethene.gro | 0 {test => tests}/data/pbcwater.gro | 0 {test => tests}/data/polyethene.bnd | 0 {test => tests}/data/polyethene.gro | 0 {test => tests}/data/polyethene.map | 0 {test => tests}/data/sugar-cg.gro | 0 {test => tests}/data/sugar.bnd | 0 {test => tests}/data/sugar.gro | 0 {test => tests}/data/sugar.map | 0 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b/tests/data/membrane/membrane.top similarity index 100% rename from test/data/membrane/membrane.top rename to tests/data/membrane/membrane.top diff --git a/test/data/membrane/twice.itp b/tests/data/membrane/twice.itp similarity index 100% rename from test/data/membrane/twice.itp rename to tests/data/membrane/twice.itp diff --git a/test/data/nosections.cfg b/tests/data/nosections.cfg similarity index 100% rename from test/data/nosections.cfg rename to tests/data/nosections.cfg diff --git a/test/data/pbcpolyethene.gro b/tests/data/pbcpolyethene.gro similarity index 100% rename from test/data/pbcpolyethene.gro rename to tests/data/pbcpolyethene.gro diff --git a/test/data/pbcwater.gro b/tests/data/pbcwater.gro similarity index 100% rename from test/data/pbcwater.gro rename to tests/data/pbcwater.gro diff --git a/test/data/polyethene.bnd b/tests/data/polyethene.bnd similarity index 100% rename from test/data/polyethene.bnd rename to tests/data/polyethene.bnd diff --git a/test/data/polyethene.gro b/tests/data/polyethene.gro similarity index 100% rename from test/data/polyethene.gro rename to tests/data/polyethene.gro diff --git a/test/data/polyethene.map b/tests/data/polyethene.map similarity index 100% rename from test/data/polyethene.map rename to tests/data/polyethene.map diff --git a/test/data/sugar-cg.gro b/tests/data/sugar-cg.gro similarity index 100% rename from test/data/sugar-cg.gro rename to tests/data/sugar-cg.gro diff --git a/test/data/sugar.bnd b/tests/data/sugar.bnd similarity index 100% rename from test/data/sugar.bnd rename to tests/data/sugar.bnd diff --git a/test/data/sugar.gro b/tests/data/sugar.gro similarity index 100% rename from test/data/sugar.gro rename to tests/data/sugar.gro diff --git a/test/data/sugar.map b/tests/data/sugar.map similarity index 100% rename from test/data/sugar.map rename to tests/data/sugar.map diff --git a/test/data/sugar.xtc b/tests/data/sugar.xtc similarity index 100% rename from test/data/sugar.xtc rename to tests/data/sugar.xtc diff --git a/test/data/sugar_only.map b/tests/data/sugar_only.map similarity index 100% rename from test/data/sugar_only.map rename to tests/data/sugar_only.map diff --git a/test/data/sugar_out.gro b/tests/data/sugar_out.gro similarity index 100% rename from test/data/sugar_out.gro rename to tests/data/sugar_out.gro diff --git a/test/data/sugar_out.itp b/tests/data/sugar_out.itp similarity index 100% rename from test/data/sugar_out.itp rename to tests/data/sugar_out.itp diff --git a/test/data/sugar_out.xtc b/tests/data/sugar_out.xtc similarity index 100% rename from test/data/sugar_out.xtc rename to tests/data/sugar_out.xtc diff --git a/test/data/triangle.bnd b/tests/data/triangle.bnd similarity index 100% rename from test/data/triangle.bnd rename to tests/data/triangle.bnd diff --git a/test/data/twice.cfg b/tests/data/twice.cfg similarity index 100% rename from test/data/twice.cfg rename to tests/data/twice.cfg diff --git a/test/data/two.gro b/tests/data/two.gro similarity index 100% rename from test/data/two.gro rename to tests/data/two.gro diff --git a/test/data/two.itp b/tests/data/two.itp similarity index 100% rename from test/data/two.itp rename to tests/data/two.itp diff --git a/test/data/two.map b/tests/data/two.map similarity index 100% rename from test/data/two.map rename to tests/data/two.map diff --git a/test/data/two_double_section.itp b/tests/data/two_double_section.itp similarity index 100% rename from test/data/two_double_section.itp rename to tests/data/two_double_section.itp diff --git a/test/data/two_unknown_section.itp b/tests/data/two_unknown_section.itp similarity index 100% rename from test/data/two_unknown_section.itp rename to tests/data/two_unknown_section.itp diff --git a/test/data/water-cg.gro b/tests/data/water-cg.gro similarity index 100% rename from test/data/water-cg.gro rename to tests/data/water-cg.gro diff --git a/test/data/water.gro b/tests/data/water.gro similarity index 100% rename from test/data/water.gro rename to tests/data/water.gro diff --git a/test/data/water.map b/tests/data/water.map similarity index 100% rename from test/data/water.map rename to tests/data/water.map diff --git a/test/data/water.pdb b/tests/data/water.pdb similarity index 100% rename from test/data/water.pdb rename to tests/data/water.pdb diff --git a/test/data/water.xtc b/tests/data/water.xtc similarity index 100% rename from test/data/water.xtc rename to tests/data/water.xtc diff --git a/test/test_bondset.py b/tests/test_bondset.py similarity index 100% rename from test/test_bondset.py rename to tests/test_bondset.py diff --git a/test/test_forcefield.py b/tests/test_forcefield.py similarity index 100% rename from test/test_forcefield.py rename to tests/test_forcefield.py diff --git a/test/test_frame.py b/tests/test_frame.py similarity index 100% rename from test/test_frame.py rename to tests/test_frame.py diff --git a/test/test_functionalforms.py b/tests/test_functionalforms.py similarity index 100% rename from test/test_functionalforms.py rename to tests/test_functionalforms.py diff --git a/test/test_mapping.py b/tests/test_mapping.py similarity index 100% rename from test/test_mapping.py rename to tests/test_mapping.py diff --git a/test/test_parser_topology.py b/tests/test_parser_topology.py similarity index 100% rename from test/test_parser_topology.py rename to tests/test_parser_topology.py diff --git a/test/test_parsers_cfg.py b/tests/test_parsers_cfg.py similarity index 100% rename from test/test_parsers_cfg.py rename to tests/test_parsers_cfg.py diff --git a/test/test_pycgtool.py b/tests/test_pycgtool.py similarity index 100% rename from test/test_pycgtool.py rename to tests/test_pycgtool.py diff --git a/test/test_util.py b/tests/test_util.py similarity index 100% rename from test/test_util.py rename to tests/test_util.py From 3ebae8e0c3bc674ad024abfd3fd2d13bdbab84f2 Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 24 May 2021 20:50:00 +0100 Subject: [PATCH 209/251] refactor: mv test/ tests/ and relative file paths --- tests/test_bondset.py | 57 +++++++++---------- tests/test_frame.py | 16 +++--- tests/test_mapping.py | 56 +++++++++--------- tests/test_parsers_cfg.py | 18 +++--- ...r_topology.py => test_parsers_topology.py} | 18 +++--- tests/test_pycgtool.py | 3 +- tests/test_util.py | 30 +++++----- tox.ini | 7 ++- 8 files changed, 111 insertions(+), 94 deletions(-) rename tests/{test_parser_topology.py => test_parsers_topology.py} (63%) diff --git a/tests/test_bondset.py b/tests/test_bondset.py index d990b52..16f2b02 100644 --- a/tests/test_bondset.py +++ b/tests/test_bondset.py @@ -59,14 +59,14 @@ class BondSetTest(unittest.TestCase): ] def test_bondset_create(self): - measure = BondSet('test/data/sugar.bnd', DummyOptions) + measure = BondSet(self.data_dir.joinpath('sugar.bnd'), DummyOptions) self.assertEqual(1, len(measure)) self.assertTrue('ALLA' in measure) self.assertEqual(18, len(measure['ALLA'])) def test_bondset_apply(self): - measure = BondSet('test/data/sugar.bnd', DummyOptions) - frame = Frame('test/data/sugar-cg.gro') + measure = BondSet(self.data_dir.joinpath('sugar.bnd'), DummyOptions) + frame = Frame(self.data_dir.joinpath('sugar-cg.gro')) measure.apply(frame) # First six are bond lengths @@ -85,7 +85,7 @@ def test_bondset_apply(self): delta=abs(expected) / 500) def test_bondset_remove_triangles(self): - bondset = BondSet('test/data/triangle.bnd', DummyOptions) + bondset = BondSet(self.data_dir.joinpath('triangle.bnd'), DummyOptions) angles = bondset.get_bond_angles('TRI', exclude_triangle=False) self.assertEqual(3, len(angles)) angles = bondset.get_bond_angles('TRI', exclude_triangle=True) @@ -104,9 +104,9 @@ def support_check_mean_fc(self, mol_bonds, fc_column_number): delta=abs(ref[i][fc_column_number] * accuracy)) def test_bondset_boltzmann_invert(self): - measure = BondSet('test/data/sugar.bnd', DummyOptions) - frame = Frame('test/data/sugar.gro', 'test/data/sugar.xtc') - mapping = Mapping('test/data/sugar.map', DummyOptions) + measure = BondSet(self.data_dir.joinpath('sugar.bnd'), DummyOptions) + frame = Frame(self.data_dir.joinpath('sugar.gro'), self.data_dir.joinpath('sugar.xtc')) + mapping = Mapping(self.data_dir.joinpath('sugar.map'), DummyOptions) cg_frame = mapping.apply(frame) @@ -119,9 +119,9 @@ def test_bondset_boltzmann_invert_default_fc(self): class DefaultOptions(DummyOptions): default_fc = True - measure = BondSet('test/data/sugar.bnd', DefaultOptions) - frame = Frame('test/data/sugar.gro', 'test/data/sugar.xtc') - mapping = Mapping('test/data/sugar.map', DefaultOptions) + measure = BondSet(self.data_dir.joinpath('sugar.bnd'), DefaultOptions) + frame = Frame(self.data_dir.joinpath('sugar.gro'), self.data_dir.joinpath('sugar.xtc')) + mapping = Mapping(self.data_dir.joinpath('sugar.map'), DefaultOptions) cg_frame = mapping.apply(frame) @@ -136,9 +136,9 @@ class FuncFormOptions(DummyOptions): angle_form = 'MartiniDefaultAngle' dihedral_form = 'MartiniDefaultDihedral' - measure = BondSet('test/data/sugar.bnd', FuncFormOptions) - frame = Frame('test/data/sugar.gro', 'test/data/sugar.xtc') - mapping = Mapping('test/data/sugar.map', DummyOptions) + measure = BondSet(self.data_dir.joinpath('sugar.bnd'), FuncFormOptions) + frame = Frame(self.data_dir.joinpath('sugar.gro'), self.data_dir.joinpath('sugar.xtc')) + mapping = Mapping(self.data_dir.joinpath('sugar.map'), DummyOptions) cg_frame = mapping.apply(frame) @@ -148,8 +148,8 @@ class FuncFormOptions(DummyOptions): self.support_check_mean_fc(measure['ALLA'], 2) def test_bondset_polymer(self): - bondset = BondSet('test/data/polyethene.bnd', DummyOptions) - frame = Frame('test/data/polyethene.gro') + bondset = BondSet(self.data_dir.joinpath('polyethene.bnd'), DummyOptions) + frame = Frame(self.data_dir.joinpath('polyethene.gro')) bondset.apply(frame) self.assertEqual(5, len(bondset['ETH'][0].values)) @@ -165,8 +165,8 @@ def test_bondset_polymer(self): delta=0.107 / 500) def test_bondset_pbc(self): - bondset = BondSet('test/data/polyethene.bnd', DummyOptions) - frame = Frame('test/data/pbcpolyethene.gro') + bondset = BondSet(self.data_dir.joinpath('polyethene.bnd'), DummyOptions) + frame = Frame(self.data_dir.joinpath('pbcpolyethene.gro')) bondset.apply(frame) bondset.boltzmann_invert() @@ -176,9 +176,9 @@ def test_bondset_pbc(self): self.assertEqual(float('inf'), bond.fconst) def test_full_itp_sugar(self): - measure = BondSet('test/data/sugar.bnd', DummyOptions) - frame = Frame('test/data/sugar.gro', 'test/data/sugar.xtc') - mapping = Mapping('test/data/sugar.map', DummyOptions) + measure = BondSet(self.data_dir.joinpath('sugar.bnd'), DummyOptions) + frame = Frame(self.data_dir.joinpath('sugar.gro'), self.data_dir.joinpath('sugar.xtc')) + mapping = Mapping(self.data_dir.joinpath('sugar.map'), DummyOptions) cg_frame = mapping.apply(frame) @@ -202,9 +202,9 @@ def test_full_itp_vsites(self): options = DummyOptions() options.generate_angles = False - measure = BondSet('test/data/martini3/naphthalene.bnd', options) - frame = Frame('test/data/martini3/naphthalene.gro') - mapping = Mapping('test/data/martini3/naphthalene.map', options) + measure = BondSet(self.data_dir.joinpath('martini3/naphthalene.bnd'), options) + frame = Frame(self.data_dir.joinpath('martini3/naphthalene.gro')) + mapping = Mapping(self.data_dir.joinpath('martini3/naphthalene.map'), options) cg_frame = mapping.apply(frame) @@ -225,12 +225,12 @@ def test_full_itp_vsites(self): def test_duplicate_atoms_in_bond(self): with self.assertRaises(ValueError): - _ = BondSet('test/data/duplicate_atoms.bnd', DummyOptions) + _ = BondSet(self.data_dir.joinpath('duplicate_atoms.bnd'), DummyOptions) def test_dump_bonds(self): - measure = BondSet('test/data/sugar.bnd', DummyOptions) - frame = Frame('test/data/sugar.gro', 'test/data/sugar.xtc') - mapping = Mapping('test/data/sugar.map', DummyOptions) + measure = BondSet(self.data_dir.joinpath('sugar.bnd'), DummyOptions) + frame = Frame(self.data_dir.joinpath('sugar.gro'), self.data_dir.joinpath('sugar.xtc')) + mapping = Mapping(self.data_dir.joinpath('sugar.map'), DummyOptions) cg_frame = mapping.apply(frame) @@ -238,11 +238,10 @@ def test_dump_bonds(self): measure.boltzmann_invert() measure.dump_values() - data_dir = pathlib.Path('test/data') filenames = ('ALLA_length.dat', 'ALLA_angle.dat', 'ALLA_dihedral.dat') for filename in filenames: self.assertTrue( - cmp_file_whitespace_float(data_dir.joinpath(filename), + cmp_file_whitespace_float(self.data_dir.joinpath(filename), filename, rtol=0.008, verbose=True)) diff --git a/tests/test_frame.py b/tests/test_frame.py index 0b07366..8315607 100644 --- a/tests/test_frame.py +++ b/tests/test_frame.py @@ -92,25 +92,25 @@ def test_frame_add_residue(self): self.assertTrue(residue is frame.residue(0)) def test_frame_read_gro(self): - frame = Frame('test/data/water.gro') + frame = Frame(self.data_dir.joinpath('water.gro')) self.check_reference_frame(frame) def test_frame_read_pdb(self): - frame = Frame('test/data/water.pdb') + frame = Frame(self.data_dir.joinpath('water.pdb')) self.check_reference_frame(frame) def test_frame_read_zero_box(self): - frame = Frame('test/data/polyethene.gro') + frame = Frame(self.data_dir.joinpath('polyethene.gro')) self.assertIsNone(frame.unitcell_lengths) def test_frame_any_read_unsupported(self): with self.assertRaises(UnsupportedFormatException): - _ = Frame('test/data/dppc.map') + _ = Frame(self.data_dir.joinpath('dppc.map')) def test_frame_output_gro(self): - frame = Frame('test/data/water.gro') + frame = Frame(self.data_dir.joinpath('water.gro')) with tempfile.TemporaryDirectory() as tmpdir: tmp_path = pathlib.Path(tmpdir) @@ -121,11 +121,11 @@ def test_frame_output_gro(self): tmp_path.joinpath('water-out.gro'))) def test_frame_read_xtc_numframes(self): - frame = Frame('test/data/water.gro', 'test/data/water.xtc') + frame = Frame(self.data_dir.joinpath('water.gro'), self.data_dir.joinpath('water.xtc')) self.assertEqual(11, frame.n_frames) def test_frame_read_xtc(self): - frame = Frame('test/data/water.gro', 'test/data/water.xtc') + frame = Frame(self.data_dir.joinpath('water.gro'), self.data_dir.joinpath('water.xtc')) self.check_reference_trajectory(frame) @@ -151,7 +151,7 @@ def test_frame_write_xtc(self): def test_raise_nonmatching_system_mdtraj(self): with self.assertRaises(NonMatchingSystemError): - _ = Frame('test/data/water.gro', 'test/data/sugar.xtc') + _ = Frame(self.data_dir.joinpath('water.gro'), self.data_dir.joinpath('sugar.xtc')) if __name__ == '__main__': diff --git a/tests/test_mapping.py b/tests/test_mapping.py index d6f987b..df7b096 100644 --- a/tests/test_mapping.py +++ b/tests/test_mapping.py @@ -1,6 +1,7 @@ -import unittest import filecmp import os +import pathlib +import unittest import numpy as np @@ -41,9 +42,12 @@ def test_beadmap_guess_masses(self): class MappingTest(unittest.TestCase): + base_dir = pathlib.Path(__file__).absolute().parent + data_dir = base_dir.joinpath('data') + def test_mapping_create(self): """Test that a mapping can be correctly read from a file.""" - mapping = Mapping('test/data/water.map', DummyOptions) + mapping = Mapping(self.data_dir.joinpath('water.map'), DummyOptions) self.assertEqual(2, len(mapping)) # SOL and HOH self.assertTrue('SOL' in mapping) @@ -57,7 +61,7 @@ def test_mapping_create(self): def test_mapping_rename(self): """Test that an alternate mapping is created using MDTraj conventions.""" - mapping = Mapping('test/data/water.map', DummyOptions) + mapping = Mapping(self.data_dir.joinpath('water.map'), DummyOptions) self.assertEqual(2, len(mapping)) # SOL and HOH self.assertTrue('HOH' in mapping) @@ -70,7 +74,7 @@ def test_mapping_rename(self): self.assertEqual('H2', sol_map[0].atoms[2]) def test_virtual_mapping_create(self): - mapping = Mapping("test/data/martini3/naphthalene.map", DummyOptions) + mapping = Mapping(self.data_dir.joinpath('martini3/naphthalene.map'), DummyOptions) self.assertEqual(1, len(mapping)) self.assertTrue("NAPH" in mapping) self.assertEqual(5, len(mapping["NAPH"])) @@ -80,107 +84,107 @@ def test_virtual_mapping_create(self): self.assertEqual(1, [isinstance(bead, VirtualMap) for bead in mapping["NAPH"]].count(True)) def test_mapping_apply(self): - mapping = Mapping("test/data/water.map", DummyOptions) - frame = Frame("test/data/water.gro") + mapping = Mapping(self.data_dir.joinpath('water.map'), DummyOptions) + frame = Frame(self.data_dir.joinpath('water.gro')) cg_frame = mapping.apply(frame) self.assertEqual(frame.natoms / 3, cg_frame.natoms) cg_frame.save("water-cg.gro") - self.assertTrue(filecmp.cmp("test/data/water-cg.gro", "water-cg.gro")) + self.assertTrue(filecmp.cmp(self.data_dir.joinpath('water-cg.gro'), "water-cg.gro")) os.remove("water-cg.gro") def test_mapping_charges(self): - mapping = Mapping("test/data/dppc.map", DummyOptions) + mapping = Mapping(self.data_dir.joinpath('dppc.map'), DummyOptions) self.assertEqual( 1, mapping["DPPC"][0].charge) self.assertEqual(-1, mapping["DPPC"][1].charge) def test_mapping_pbc(self): - frame = Frame("test/data/pbcwater.gro") + frame = Frame(self.data_dir.joinpath('pbcwater.gro')) - mapping = Mapping("test/data/water.map", DummyOptions) + mapping = Mapping(self.data_dir.joinpath('water.map'), DummyOptions) cg_frame = mapping.apply(frame) np.testing.assert_allclose(frame.atom(0).coords, cg_frame.atom(0).coords) def test_mapping_weights_geom(self): - frame = Frame("test/data/two.gro") + frame = Frame(self.data_dir.joinpath('two.gro')) - mapping = Mapping("test/data/two.map", DummyOptions) + mapping = Mapping(self.data_dir.joinpath('two.map'), DummyOptions) cg_frame = mapping.apply(frame) np.testing.assert_allclose(np.array([[1.5, 1.5, 1.5]]), cg_frame.residue(0).atom(0).coords) def test_virtual_mapping_weights_geom(self): - frame = Frame("test/data/martini3/four.gro") + frame = Frame(self.data_dir.joinpath('martini3/four.gro')) - mapping = Mapping("test/data/martini3/four.map", DummyOptions) + mapping = Mapping(self.data_dir.joinpath('martini3/four.map'), DummyOptions) cg_frame = mapping.apply(frame) np.testing.assert_allclose(np.array([[2.5, 2.5, 2.5]]), cg_frame.residue(0).atom(2).coords) def test_mapping_weights_mass(self): - frame = Frame("test/data/two.gro") + frame = Frame(self.data_dir.joinpath('two.gro')) options = DummyOptions() options.map_center = "mass" - mapping = Mapping("test/data/two.map", options, itp_filename="test/data/two.itp") + mapping = Mapping(self.data_dir.joinpath('two.map'), options, itp_filename=self.data_dir.joinpath('two.itp')) cg_frame = mapping.apply(frame) np.testing.assert_allclose(np.array([[2., 2., 2.]]), cg_frame.residue(0).atom(0).coords) def test_virtual_mapping_weights_mass(self): - frame = Frame("test/data/martini3/four.gro") + frame = Frame(self.data_dir.joinpath('martini3/four.gro')) options = DummyOptions() options.virtual_map_center = "mass" - mapping = Mapping("test/data/martini3/four.map", options, itp_filename="test/data/martini3/four.itp") + mapping = Mapping(self.data_dir.joinpath('martini3/four.map'), options, itp_filename=self.data_dir.joinpath('martini3/four.itp')) cg_frame = mapping.apply(frame) np.testing.assert_allclose(np.array([[3.0, 3.0, 3.0]]), cg_frame.residue(0).atom(2).coords) def test_mapping_weights_guess_mass(self): - frame = Frame("test/data/two.gro") + frame = Frame(self.data_dir.joinpath('two.gro')) options = DummyOptions() options.map_center = "mass" - mapping = Mapping("test/data/two.map", options) + mapping = Mapping(self.data_dir.joinpath('two.map'), options) cg_frame = mapping.apply(frame) np.testing.assert_allclose(np.array([[1.922575, 1.922575, 1.922575]], dtype=np.float32), cg_frame.residue(0).atom(0).coords, rtol=0.01) def test_virtual_mapping_weights_guess_mass(self): - frame = Frame("test/data/martini3/four.gro") + frame = Frame(self.data_dir.joinpath('martini3/four.gro')) options = DummyOptions() options.virtual_map_center = "mass" - mapping = Mapping("test/data/martini3/four.map", options) + mapping = Mapping(self.data_dir.joinpath('martini3/four.map'), options) cg_frame = mapping.apply(frame) np.testing.assert_allclose(np.array([[2.83337, 2.83337, 2.83337]], dtype=np.float32), cg_frame.residue(0).atom(2).coords, rtol=0.01) def test_mapping_weights_first(self): - frame = Frame("test/data/two.gro") + frame = Frame(self.data_dir.joinpath('two.gro')) options = DummyOptions() options.map_center = "first" - mapping = Mapping("test/data/two.map", options, itp_filename="test/data/two.itp") + mapping = Mapping(self.data_dir.joinpath('two.map'), options, itp_filename=self.data_dir.joinpath('two.itp')) cg_frame = mapping.apply(frame) np.testing.assert_allclose(np.array([[1., 1., 1.]]), cg_frame.residue(0).atom(0).coords) def test_mapping_itp_multi(self): - mapping = Mapping("test/data/membrane/membrane.map", + mapping = Mapping(self.data_dir.joinpath('membrane/membrane.map'), DummyOptions, - itp_filename="test/data/membrane/membrane.top") + itp_filename=self.data_dir.joinpath('membrane/membrane.top')) self.assertAlmostEqual( -1.2, mapping["POPE"][0].charge, delta=0.0001) self.assertAlmostEqual(0, mapping["POPG"][0].charge, delta=0.0001) diff --git a/tests/test_parsers_cfg.py b/tests/test_parsers_cfg.py index 25a45e0..68e7760 100644 --- a/tests/test_parsers_cfg.py +++ b/tests/test_parsers_cfg.py @@ -1,3 +1,4 @@ +import pathlib import unittest from pycgtool.parsers.cfg import DuplicateSectionError, NoSectionError @@ -5,43 +6,46 @@ class TestParsersCFG(unittest.TestCase): + base_dir = pathlib.Path(__file__).absolute().parent + data_dir = base_dir.joinpath('data') + water_name = 'SOL' watline = ("W", "P4", "OW", "HW1", "HW2") def test_cfg_with(self): - with CFG("test/data/water.map"): + with CFG(self.data_dir.joinpath('water.map')): pass def test_cfg_iterate_sections(self): - with CFG("test/data/water.map") as cfg: + with CFG(self.data_dir.joinpath('water.map')) as cfg: for name in cfg: self.assertEqual(self.water_name, name) def test_cfg_iterate_lines(self): - with CFG("test/data/water.map") as cfg: + with CFG(self.data_dir.joinpath('water.map')) as cfg: for name, section in cfg.items(): self.assertEqual(self.water_name, name) for line in section: self.assertEqual(self.watline, line) def test_cfg_get_section(self): - with CFG("test/data/water.map") as cfg: + with CFG(self.data_dir.joinpath('water.map')) as cfg: self.assertTrue(self.water_name in cfg) for line in cfg[self.water_name]: self.assertEqual(self.watline, line) def test_cfg_duplicate_error(self): with self.assertRaises(DuplicateSectionError): - CFG("test/data/twice.cfg") + CFG(self.data_dir.joinpath('twice.cfg')) def test_include_file(self): - with CFG("test/data/martini.map") as cfg: + with CFG(self.data_dir.joinpath('martini.map')) as cfg: self.assertTrue("DOPC" in cfg) self.assertTrue("GLY" in cfg) def test_error_no_sections(self): with self.assertRaises(NoSectionError): - CFG("test/data/nosections.cfg") + CFG(self.data_dir.joinpath('nosections.cfg')) if __name__ == '__main__': diff --git a/tests/test_parser_topology.py b/tests/test_parsers_topology.py similarity index 63% rename from tests/test_parser_topology.py rename to tests/test_parsers_topology.py index a7e0ad3..99133f2 100644 --- a/tests/test_parser_topology.py +++ b/tests/test_parsers_topology.py @@ -1,3 +1,4 @@ +import pathlib import unittest from pycgtool.parsers.cfg import DuplicateSectionError, NoSectionError @@ -5,38 +6,41 @@ class TestParsersITP(unittest.TestCase): + base_dir = pathlib.Path(__file__).absolute().parent + data_dir = base_dir.joinpath('data') + def test_empty_itp(self): itp = ITP() self.assertEqual(0, len(itp)) def test_itp_with(self): - with ITP("test/data/membrane/membrane.top"): + with ITP(self.data_dir.joinpath('membrane/membrane.top')): pass def test_itp_duplicate_error(self): with self.assertRaises(DuplicateSectionError): - ITP("test/data/membrane/twice.itp") + ITP(self.data_dir.joinpath('membrane/twice.itp')) def test_itp_include(self): - with ITP("test/data/membrane/membrane.top") as itp: + with ITP(self.data_dir.joinpath('membrane/membrane.top')) as itp: self.assertIn('CDL2', itp) self.assertIn('POPE', itp) def test_read_section(self): pii_line = ["1", "CC3161", "1", "PII", "C13", "1", "0.1400", "12.0110"] - with ITP("test/data/membrane/membrane.top") as itp: + with ITP(self.data_dir.joinpath('membrane/membrane.top')) as itp: self.assertEqual(len(itp["PII"]["atoms"]), 283) self.assertListEqual(list(itp["PII"]["atoms"][0]), pii_line) def test_double_sections(self): - with ITP("test/data/two_double_section.itp") as itp: + with ITP(self.data_dir.joinpath('two_double_section.itp')) as itp: self.assertEqual(len(itp["TWO"]["atoms"]), 2) def test_unknown_sections(self): - with ITP("test/data/two_unknown_section.itp") as itp: + with ITP(self.data_dir.joinpath('two_unknown_section.itp')) as itp: self.assertEqual(len(itp["TWO"]["atoms"]), 2) def test_error_no_sections(self): with self.assertRaises(NoSectionError): - ITP("test/data/nosections.cfg") + ITP(self.data_dir.joinpath('nosections.cfg')) diff --git a/tests/test_pycgtool.py b/tests/test_pycgtool.py index 55eae22..6e96a62 100644 --- a/tests/test_pycgtool.py +++ b/tests/test_pycgtool.py @@ -12,7 +12,8 @@ def get_args(name, out_dir, extra: typing.Optional[typing.Mapping] = None): - data_dir = pathlib.Path('test/data') + base_dir = pathlib.Path(__file__).absolute().parent + data_dir = base_dir.joinpath('data') args = [ data_dir.joinpath(f'{name}.gro'), diff --git a/tests/test_util.py b/tests/test_util.py index 7e5cbc7..11383ac 100644 --- a/tests/test_util.py +++ b/tests/test_util.py @@ -1,8 +1,9 @@ -import unittest -import os import logging -import tempfile +import os +import pathlib import shutil +import tempfile +import unittest import numpy as np @@ -169,32 +170,35 @@ def test_file_write_lines_append(self): class CompareTrajectoryTest(unittest.TestCase): + base_dir = pathlib.Path(__file__).absolute().parent + data_dir = base_dir.joinpath('data') + def test_compare_trajectory_single(self): self.assertTrue(util.compare_trajectories( - 'test/data/sugar.gro', - 'test/data/sugar.gro' + self.data_dir.joinpath('sugar.gro'), + self.data_dir.joinpath('sugar.gro') )) def test_compare_trajectory_single_false(self): with self.assertRaises(ValueError): util.compare_trajectories( - 'test/data/sugar.gro', - 'test/data/water.gro' + self.data_dir.joinpath('sugar.gro'), + self.data_dir.joinpath('water.gro') ) def test_compare_trajectory(self): self.assertTrue(util.compare_trajectories( - 'test/data/sugar.xtc', - 'test/data/sugar.xtc', - topology_file='test/data/sugar.gro' + self.data_dir.joinpath('sugar.xtc'), + self.data_dir.joinpath('sugar.xtc'), + topology_file=self.data_dir.joinpath('sugar.gro') )) def test_compare_trajectory_false(self): with self.assertRaises(ValueError): util.compare_trajectories( - 'test/data/sugar.xtc', - 'test/data/water.xtc', - topology_file='test/data/sugar.gro' + self.data_dir.joinpath('sugar.xtc'), + self.data_dir.joinpath('water.xtc'), + topology_file=self.data_dir.joinpath('sugar.gro') ) diff --git a/tox.ini b/tox.ini index 73461d7..4ccb061 100644 --- a/tox.ini +++ b/tox.ini @@ -6,14 +6,15 @@ envlist = lint,py3 deps = flake8 commands = - flake8 pycgtool + flake8 pycgtool/ [testenv] deps = + coverage pytest - pytest-cov commands = - pytest --cov=pycgtool --cov-fail-under=80 test/ + coverage run --source=pycgtool -m pytest tests/ + coverage report --skip-covered --fail-under=80 [flake8] max-line-length = 120 From 2baf6608392ceb205e52bc883e66919e3ecd447c Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 24 May 2021 21:08:34 +0100 Subject: [PATCH 210/251] style: lint test code --- tests/test_mapping.py | 10 ++++++---- tests/test_util.py | 27 +++++++++++++-------------- tox.ini | 6 +++++- 3 files changed, 24 insertions(+), 19 deletions(-) diff --git a/tests/test_mapping.py b/tests/test_mapping.py index df7b096..2df3b94 100644 --- a/tests/test_mapping.py +++ b/tests/test_mapping.py @@ -97,7 +97,7 @@ def test_mapping_apply(self): def test_mapping_charges(self): mapping = Mapping(self.data_dir.joinpath('dppc.map'), DummyOptions) - self.assertEqual( 1, mapping["DPPC"][0].charge) + self.assertEqual(1, mapping["DPPC"][0].charge) self.assertEqual(-1, mapping["DPPC"][1].charge) def test_mapping_pbc(self): @@ -123,7 +123,7 @@ def test_virtual_mapping_weights_geom(self): mapping = Mapping(self.data_dir.joinpath('martini3/four.map'), DummyOptions) cg_frame = mapping.apply(frame) - np.testing.assert_allclose(np.array([[2.5, 2.5, 2.5]]), + np.testing.assert_allclose(np.array([[2.5, 2.5, 2.5]]), cg_frame.residue(0).atom(2).coords) def test_mapping_weights_mass(self): @@ -142,7 +142,9 @@ def test_virtual_mapping_weights_mass(self): options = DummyOptions() options.virtual_map_center = "mass" - mapping = Mapping(self.data_dir.joinpath('martini3/four.map'), options, itp_filename=self.data_dir.joinpath('martini3/four.itp')) + mapping = Mapping(self.data_dir.joinpath('martini3/four.map'), + options, + itp_filename=self.data_dir.joinpath('martini3/four.itp')) cg_frame = mapping.apply(frame) np.testing.assert_allclose(np.array([[3.0, 3.0, 3.0]]), @@ -185,7 +187,7 @@ def test_mapping_itp_multi(self): mapping = Mapping(self.data_dir.joinpath('membrane/membrane.map'), DummyOptions, itp_filename=self.data_dir.joinpath('membrane/membrane.top')) - self.assertAlmostEqual( -1.2, mapping["POPE"][0].charge, delta=0.0001) + self.assertAlmostEqual(-1.2, mapping["POPE"][0].charge, delta=0.0001) self.assertAlmostEqual(0, mapping["POPG"][0].charge, delta=0.0001) self.assertAlmostEqual([94.9716], mapping["POPE"][0].mass, delta=0.0001) diff --git a/tests/test_util.py b/tests/test_util.py index 11383ac..e27be06 100644 --- a/tests/test_util.py +++ b/tests/test_util.py @@ -67,29 +67,29 @@ def test_backup_file(self): os.remove("#testfile.2#") def test_sliding(self): - l = [0, 1, 2, 3, 4] + test_list = [0, 1, 2, 3, 4] res = [(None, 0, 1), (0, 1, 2), (1, 2, 3), (2, 3, 4), (3, 4, None)] - for res, pair in zip(res, sliding(l)): + for res, pair in zip(res, sliding(test_list)): self.assertEqual(res, pair) def test_sliding_empty(self): """Test that an exception is raised when trying to iterate over empty iterable.""" with self.assertRaises(ValueError): - for _, _ in sliding([]): + for _, _, _ in sliding([]): pass def test_transpose_and_sample_no_sample(self): - l = [(1, 2), (3, 4), (5, 6)] - l_t = [(1, 3, 5), (2, 4, 6)] - self.assertEqual(l_t, transpose_and_sample(l, None)) + test_list = [(1, 2), (3, 4), (5, 6)] + test_list_transpose = [(1, 3, 5), (2, 4, 6)] + self.assertEqual(test_list_transpose, transpose_and_sample(test_list, None)) def test_transpose_and_sample(self): - l = [(1, 2), (3, 4), (5, 6)] - l_t = [(1, 3, 5), (2, 4, 6)] + test_list = [(1, 2), (3, 4), (5, 6)] + test_list_transpose = [(1, 3, 5), (2, 4, 6)] - l_t_test = transpose_and_sample(l, n=1) - self.assertEqual(1, len(l_t_test)) - self.assertIn(l_t_test[0], l_t) + result = transpose_and_sample(test_list, n=1) + self.assertEqual(1, len(result)) + self.assertIn(result[0], test_list_transpose) def test_cmp_whitespace_text(self): ref = ["Hello World"] @@ -99,7 +99,7 @@ def test_cmp_whitespace_text(self): self.assertFalse(cmp_whitespace_float(ref, test)) def test_cmp_whitespace_float(self): - ref = ["8.3 1.00 -3 0"] + ref = ["8.3 1.00 -3 0"] test = ["8.3 1.00 -3 0.0"] self.assertTrue(cmp_whitespace_float(ref, test)) test = ["8.3 1.01 -3 0"] @@ -130,13 +130,12 @@ def test_circular_mean(self): def test_circular_variance(self): values = np.deg2rad(np.array([165, 145], dtype=np.float32)) test_var = np.var(values) - self.assertAlmostEqual( circular_variance(values), test_var, delta=test_var / 500.) + self.assertAlmostEqual(circular_variance(values), test_var, delta=test_var / 500.) values = np.deg2rad(np.array([-175, 165], dtype=np.float32)) self.assertAlmostEqual(circular_variance(values), test_var, delta=test_var / 500.) - # TODO test backing up class UtilFileWriteLinesTest(unittest.TestCase): def setUp(self): diff --git a/tox.ini b/tox.ini index 4ccb061..ee51981 100644 --- a/tox.ini +++ b/tox.ini @@ -6,7 +6,7 @@ envlist = lint,py3 deps = flake8 commands = - flake8 pycgtool/ + flake8 pycgtool/ tests/ [testenv] deps = @@ -18,3 +18,7 @@ commands = [flake8] max-line-length = 120 +; Ignore lint errors with formatted blocks of numbers in test code +per-file-ignores = + tests/test_bondset.py: E201 + tests/test_frame.py: E202, E203 From 3e822d5a813a0b43bdab3ea0c23e5ac16b7cca89 Mon Sep 17 00:00:00 2001 From: James Graham Date: Mon, 24 May 2021 21:24:50 +0100 Subject: [PATCH 211/251] style: fix type annotations causing warnings --- pycgtool/bondset.py | 7 ++++--- pycgtool/mapping.py | 6 +++++- pycgtool/util.py | 18 ++++++------------ tests/test_mapping.py | 2 +- 4 files changed, 16 insertions(+), 17 deletions(-) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index faefae6..05a9148 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -1,5 +1,4 @@ -""" -Module containing classes to calculate bonded properties from a Frame. +"""Module containing classes to calculate bonded properties from a Frame. BondSet contains a dictionary of lists of Bonds. Each list corresponds to a single molecule. """ @@ -27,6 +26,8 @@ logger = logging.getLogger(__name__) +PathLike = typing.Union[str, pathlib.Path] + class Bond: """Class holding the properties of a single bonded term. @@ -138,7 +139,7 @@ def _get_default_func_forms(self, options): return functional_forms - def __init__(self, filename: str, options): + def __init__(self, filename: PathLike, options): """Read in bonds from a file. :param filename: File to read diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index f991af7..8d57b7e 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -7,6 +7,7 @@ import copy import logging +import pathlib import typing import mdtraj @@ -19,6 +20,9 @@ logger = logging.getLogger(__name__) +PathLike = typing.Union[str, pathlib.Path] + + class BeadMap: """Class holding values relating to the AA->CG transformation for a single bead.""" def __init__(self, @@ -129,7 +133,7 @@ class Mapping: Contains a dictionary of lists of BeadMaps. Each list corresponds to a single molecule. """ - def __init__(self, filename: str, options, itp_filename: typing.Optional[str] = None): + def __init__(self, filename: PathLike, options, itp_filename: typing.Optional[PathLike] = None): """Read in the AA->CG mapping from a file. :param filename: File from which to read mapping diff --git a/pycgtool/util.py b/pycgtool/util.py index 82aff29..37a9d0b 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -15,14 +15,10 @@ logger = logging.getLogger(__name__) -def circular_mean(values): - """ - Return average of angles on a cirle +def circular_mean(values: typing.Iterable[float]) -> float: + """Calculate average of angles on a circle. See https://en.wikipedia.org/wiki/Mean_of_circular_quantities - - :param values: array values to average - :return: average """ if not isinstance(values, np.ndarray): values = np.array(values) @@ -35,12 +31,10 @@ def circular_mean(values): return np.arctan2(y_av, x_av) -def circular_variance(values): - """ - Return variance of angles on a cirle +def circular_variance(values: typing.Iterable[float]) -> float: + """Calculate variance of angles on a circle. - :param values: array values - :return: average + See https://en.wikipedia.org/wiki/Mean_of_circular_quantities """ if not isinstance(values, np.ndarray): values = np.array(values) @@ -308,7 +302,7 @@ def load_optional_topology( def compare_trajectories( - *trajectory_files: typing.Iterable[typing.Union[str, pathlib.Path]], + *trajectory_files: typing.Union[str, pathlib.Path], topology_file: typing.Optional[typing.Union[str, pathlib.Path]] = None, rtol: float = 0.001) -> bool: """Compare multiple trajectory files for equality. diff --git a/tests/test_mapping.py b/tests/test_mapping.py index 2df3b94..aea913c 100644 --- a/tests/test_mapping.py +++ b/tests/test_mapping.py @@ -190,4 +190,4 @@ def test_mapping_itp_multi(self): self.assertAlmostEqual(-1.2, mapping["POPE"][0].charge, delta=0.0001) self.assertAlmostEqual(0, mapping["POPG"][0].charge, delta=0.0001) - self.assertAlmostEqual([94.9716], mapping["POPE"][0].mass, delta=0.0001) + self.assertAlmostEqual(94.9716, mapping["POPE"][0].mass, delta=0.0001) From 15092476496724e61a7c2f1367cdaa8ebe5fe0f2 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 28 May 2021 20:29:29 +0100 Subject: [PATCH 212/251] fix: use absolute imports in entrypoint script Required to successfully build a standalone package with PyInstaller --- pycgtool/__main__.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index c5ec0a0..2fff2f2 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -11,10 +11,10 @@ from rich.logging import RichHandler -from .frame import Frame -from .mapping import Mapping -from .bondset import BondSet -from .forcefield import ForceField +from pycgtool.frame import Frame +from pycgtool.mapping import Mapping +from pycgtool.bondset import BondSet +from pycgtool.forcefield import ForceField PathLike = typing.Union[pathlib.Path, str] From 03dc50accd2e1789984218b0dcc06b6f8a2d84b7 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 28 May 2021 20:30:07 +0100 Subject: [PATCH 213/251] ci: add job to build release artifacts --- .github/workflows/publish.yml | 32 ++++++++++++++++++++++++++++++++ 1 file changed, 32 insertions(+) diff --git a/.github/workflows/publish.yml b/.github/workflows/publish.yml index 5a8594a..2274a40 100644 --- a/.github/workflows/publish.yml +++ b/.github/workflows/publish.yml @@ -26,3 +26,35 @@ jobs: run: | poetry config pypi-token.pypi $PYPI_TOKEN poetry publish --build + + build-release-artifacts: + strategy: + fail-fast: false + matrix: + os: [ubuntu-latest] + + runs-on: ${{ matrix.os }} + + steps: + - uses: actions/checkout@v2 + + - name: Set up Python + uses: actions/setup-python@v1 + with: + python-version: "3.8" + + - name: Install prerequisites + run: | + python -m pip install --upgrade pip + pip install pyinstaller + pip install . + + - name: Build distributable + run: | + pyinstaller pycgtool/__main__.py --name pycgtool-${{ matrix.os }} --onefile --collect-data mdtraj --hidden-import xdrlib + + - uses: ncipollo/release-action@v1 + with: + allowUpdates: true + artifact: dist/pycgtool-${{ matrix.os }} + token: ${{ secrets.GITHUB_TOKEN }} From 809846b9da214b339f5eb282c1978859341c0831 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 28 May 2021 20:44:56 +0100 Subject: [PATCH 214/251] docs: update README badges --- README.md | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index c680f89..441c694 100644 --- a/README.md +++ b/README.md @@ -1,9 +1,11 @@ # PyCGTOOL [![License](https://img.shields.io/github/license/jag1g13/pycgtool.svg)](LICENSE) -[![Build Status](https://img.shields.io/github/workflow/status/jag1g13/pycgtool/Python%20package)](https://github.com/jag1g13/pycgtool/actions) -[![Documentation](https://readthedocs.org/projects/pycgtool/badge/?version=master)](http://pycgtool.readthedocs.io/en/master/?badge=master) +[![Python package](https://github.com/jag1g13/pycgtool/actions/workflows/python-package.yml/badge.svg?branch=dev)](https://github.acom/jag1g13/pycgtool/actions) +[![Documentation](https://readthedocs.org/projects/pycgtool/badge/?version=dev)](http://pycgtool.readthedocs.io/en/master/?badge=dev) [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.598143.svg)](https://doi.org/10.5281/zenodo.598143) +[![PyPi Version](https://img.shields.io/pypi/v/pycgtool.svg)](https://pypi.python.org/pypi/pycgtool/) +[![Downloads](https://pepy.tech/badge/pycgtool)](https://pepy.tech/project/pycgtool) Generate coarse-grained molecular dynamics models from atomistic trajectories. From 9f1756cb3f753712fc3abc8c8ea875f86a68acf4 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 28 May 2021 21:10:26 +0100 Subject: [PATCH 215/251] build: bump version number to 2.0.0-beta.2 --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index a3529c5..8a6ee0b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [tool.poetry] name = "pycgtool" -version = "2.0.0-beta.1" +version = "2.0.0-beta.2" description = "Generate coarse-grained molecular dynamics models from atomistic trajectories." authors = ["James Graham "] license = "GPL-3.0-only" From 766940809c35d52a1b2498e4eaeb0ff324d0e3b3 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 28 May 2021 21:48:03 +0100 Subject: [PATCH 216/251] build: remove Makefile Unnecessary as most commands in it are automated now --- Makefile | 35 ----------------------------------- 1 file changed, 35 deletions(-) delete mode 100644 Makefile diff --git a/Makefile b/Makefile deleted file mode 100644 index 1438501..0000000 --- a/Makefile +++ /dev/null @@ -1,35 +0,0 @@ -.PHONY: test -test: -# Collect coverage data, but don't report it - for CI build - poetry run pytest --cov=pycgtool --cov-report= - -.PHONY: cov -cov: - poetry run pytest --cov=pycgtool --cov-fail-under=80 - -.PHONY: lint -lint: -# Lint using only pyflakes - checks for actual errors - poetry run prospector --strictness veryhigh --test-warnings --tool pyflakes -# Lint using range of tools, but don't fail the build if we get warnings - poetry run prospector --strictness veryhigh --test-warnings --member-warnings --max-line-length 120 --zero-exit - -.PHONY: docs -docs: - SPHINXBUILD="poetry run sphinx-build" make -C docs html - -.PHONY: build -build: - poetry build - -.PHONY: publish -publish: - rm -rf dist/ - poetry version prerelease - poetry build - poetry publish -r testpypi - -.PHONY: clean -clean: - rm -f .coverage *.itp* *.gro* *.dat* *.json* *.xtc* - rm -rf *.ff From 098abcc348489ac404c79fd4cb1fa4fdf5af2103 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 28 May 2021 21:48:31 +0100 Subject: [PATCH 217/251] docs: update README for changes to install process --- README.md | 20 +++++++++++++------- 1 file changed, 13 insertions(+), 7 deletions(-) diff --git a/README.md b/README.md index 441c694..e8ea181 100644 --- a/README.md +++ b/README.md @@ -1,8 +1,8 @@ # PyCGTOOL [![License](https://img.shields.io/github/license/jag1g13/pycgtool.svg)](LICENSE) -[![Python package](https://github.com/jag1g13/pycgtool/actions/workflows/python-package.yml/badge.svg?branch=dev)](https://github.acom/jag1g13/pycgtool/actions) -[![Documentation](https://readthedocs.org/projects/pycgtool/badge/?version=dev)](http://pycgtool.readthedocs.io/en/master/?badge=dev) +[![Python package](https://github.com/jag1g13/pycgtool/actions/workflows/python-package.yml/badge.svg?branch=dev)](https://github.com/jag1g13/pycgtool/actions) +[![Documentation](https://readthedocs.org/projects/pycgtool/badge/?version=dev)](http://pycgtool.readthedocs.io/en/dev) [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.598143.svg)](https://doi.org/10.5281/zenodo.598143) [![PyPi Version](https://img.shields.io/pypi/v/pycgtool.svg)](https://pypi.python.org/pypi/pycgtool/) [![Downloads](https://pepy.tech/badge/pycgtool)](https://pepy.tech/project/pycgtool) @@ -38,11 +38,15 @@ If you find PyCGTOOL useful, please cite our JCIM paper (https://doi.org/10.1021 ## Install -PyCGTOOL requires Python 3.6 or higher and may be installed using pip: +PyCGTOOL requires Python 3.6 or higher and may be installed using `pip`: ``` pip install pycgtool ``` +Alternatively, you may download a pre-packaged version for your operating system from the [releases page](https://github.com/jag1g13/pycgtool/releases) on GitHub. +These pre-packaged versions include all dependencies and should be suitable in cases where you cannot install packages with `pip`. +**Warning**: This installation method is not extensively tested - installing via `pip` should be prefered in most cases. + ### MDTraj on macOS On some versions macOS, with some versions of the Clang compiler, MDTraj may fail to load GROMACS XTC simulation trajectories. @@ -91,15 +95,17 @@ James Graham ([@jag1g13](https://github.com/jag1g13)) ## Contributing -If you experience problems using PyCGTOOL or wish to see a new feature added please [open an issue](https://github.com/jag1g13/pycgtool/issues/new) or submit a PR. +If you experience problems using PyCGTOOL or wish to see a new feature added please [open an issue](https://github.com/jag1g13/pycgtool/issues/new). -To help develop PyCGTOOL, you can create a fork of this repository, clone your fork and install PyCGTOOL using: +To help develop PyCGTOOL, you can create a fork of this repository, clone your fork and install PyCGTOOL in development mode using [Poetry](https://python-poetry.org/): ``` poetry install ``` -This will install PyCGTOOL in editable mode (similar to `pip install -e .`) along with all the necessary runtime and development dependencies. -The Makefile at the root of the repository contains targets for running unit and integration tests (`make test`) and linting (`make lint`). +This will result in an editable mode install (similar to `pip install -e .`) along with all the necessary runtime and development dependencies. +Testing and linting is handled by [Tox](https://tox.readthedocs.io/en/latest/) - use `tox` to run the full test suite and linter as they are configured in the Continuous Integration pipeline. + +When you're ready for your work to be merged, please submit a Pull Request. ## License From e1117eb8d96147509b0b3a41fca317b1b6482298 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 28 May 2021 22:16:51 +0100 Subject: [PATCH 218/251] ci: attempt pip cache for all OSes --- .github/workflows/python-package.yml | 16 ++++++++++++---- 1 file changed, 12 insertions(+), 4 deletions(-) diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index 44d8b09..ba5aada 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -27,22 +27,30 @@ jobs: with: python-version: ${{ matrix.python-version }} + - name: Update pip + run: | + python -m pip install --upgrade pip + + - name: Get pip cache dir + id: pip-cache + run: | + echo "::set-output name=dir::$(pip cache dir)" + - name: Cache pip uses: actions/cache@v2 with: # This path is specific to Ubuntu - path: ~/.cache/pip + path: ${{ steps.pip-cache.outputs.dir }} # Look to see if there is a cache hit for the corresponding requirements file key: ${{ runner.os }}-pip-${{ hashFiles('pyproject.toml') }} restore-keys: | ${{ runner.os }}-pip- ${{ runner.os }}- - - name: Install Dependencies + - name: Install dependencies run: | - python -m pip install --upgrade pip pip install tox - - name: Run Tests / Linter + - name: Run tests / linter run: | tox From 34ff75d83dd2444c00ad1bfc2ad306a601b4b3ef Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 28 May 2021 22:35:44 +0100 Subject: [PATCH 219/251] ci: add macOS artifact to release publish pipeline --- .github/workflows/publish.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/publish.yml b/.github/workflows/publish.yml index 2274a40..018c0ae 100644 --- a/.github/workflows/publish.yml +++ b/.github/workflows/publish.yml @@ -31,7 +31,7 @@ jobs: strategy: fail-fast: false matrix: - os: [ubuntu-latest] + os: [ubuntu-latest, macos-latest] runs-on: ${{ matrix.os }} @@ -56,5 +56,5 @@ jobs: - uses: ncipollo/release-action@v1 with: allowUpdates: true - artifact: dist/pycgtool-${{ matrix.os }} + artifacts: dist/pycgtool-${{ matrix.os }} token: ${{ secrets.GITHUB_TOKEN }} From 3d4b9adccce32c95d4114c994133d3db6efd1556 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 28 May 2021 23:03:49 +0100 Subject: [PATCH 220/251] fix: handle empty output frames correctly Resolves #51 --- pycgtool/__main__.py | 3 +++ pycgtool/frame.py | 7 ++++++- tests/test_mapping.py | 13 +++++++++++++ 3 files changed, 22 insertions(+), 1 deletion(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index 2fff2f2..165e662 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -40,6 +40,9 @@ def __init__(self, config): if self.config.mapping: self.mapping, self.out_frame = self.apply_mapping(self.in_frame) + if self.out_frame.natoms == 0: + logger.warning('Mapped trajectory contains no atoms - check your mapping file is correct!') + self.bondset = None if self.config.bondset: self.bondset = BondSet(self.config.bondset, self.config) diff --git a/pycgtool/frame.py b/pycgtool/frame.py index 06c3e27..4b07fd2 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -212,7 +212,12 @@ def build_trajectory(self) -> None: # We currently have axes: 0 - each atom, 1 - timestep, 2 - xyz coords # Need to convert to axes: 0 - timestep, 1 - each atom, 2 - xyz coords - xyz = xyz.swapaxes(0, 1) + try: + xyz = xyz.swapaxes(0, 1) + + except np.AxisError: + # No atoms, so make an empty array with the right shape + xyz = np.empty((len(self.time), 0, 3)) optional_values = { attr: getattr(self, attr, None) diff --git a/tests/test_mapping.py b/tests/test_mapping.py index aea913c..90489be 100644 --- a/tests/test_mapping.py +++ b/tests/test_mapping.py @@ -191,3 +191,16 @@ def test_mapping_itp_multi(self): self.assertAlmostEqual(0, mapping["POPG"][0].charge, delta=0.0001) self.assertAlmostEqual(94.9716, mapping["POPE"][0].mass, delta=0.0001) + + def test_empty_result_frame(self): + """Test that no error is raised when an empty output frame is encountered. + + This is instead checked and logged as a warning in the outer script. + """ + frame = Frame(self.data_dir.joinpath('sugar.gro')) + mapping = Mapping(self.data_dir.joinpath('water.map'), DummyOptions) + + cg_frame = mapping.apply(frame) + + self.assertEqual(0, cg_frame.natoms) + self.assertEqual((1, 0, 3), cg_frame._trajectory.xyz.shape) From ba0e5ab1339f1f2821a0edb08a5b7f661c9ac29f Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 28 May 2021 23:17:49 +0100 Subject: [PATCH 221/251] fix: avoid bond calc and traj output when no atoms See #51 --- pycgtool/__main__.py | 2 ++ pycgtool/util.py | 6 +++++- 2 files changed, 7 insertions(+), 1 deletion(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index 165e662..ce7ccfb 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -41,7 +41,9 @@ def __init__(self, config): self.mapping, self.out_frame = self.apply_mapping(self.in_frame) if self.out_frame.natoms == 0: + # The following steps won't work with frames containing no atoms logger.warning('Mapped trajectory contains no atoms - check your mapping file is correct!') + return self.bondset = None if self.config.bondset: diff --git a/pycgtool/util.py b/pycgtool/util.py index 37a9d0b..c3a0c0e 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -15,6 +15,10 @@ logger = logging.getLogger(__name__) +class EmptyIterableError(ValueError): + pass + + def circular_mean(values: typing.Iterable[float]) -> float: """Calculate average of angles on a circle. @@ -157,7 +161,7 @@ def sliding(vals: typing.Iterable): current = next(it) except StopIteration: - raise ValueError('Cannot make sliding window over empty iterable') + raise EmptyIterableError('Cannot make sliding window over empty iterable') for nxt in it: yield (prev, current, nxt) From 61a5b809e0cd4dffaf3e2e2bbe2ab74fcc0488aa Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 13 Aug 2021 22:43:54 +0100 Subject: [PATCH 222/251] fix: catch zero volume PDB box and warn --- pycgtool/frame.py | 28 +- tests/data/water-nobox.pdb | 669 +++++++++++++++++++++++++++++++++++++ tests/test_frame.py | 13 +- 3 files changed, 704 insertions(+), 6 deletions(-) create mode 100644 tests/data/water-nobox.pdb diff --git a/pycgtool/frame.py b/pycgtool/frame.py index 4b07fd2..55fc5f4 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -34,6 +34,29 @@ def __init__(self, msg=None): super(NonMatchingSystemError, self).__init__(msg) +def try_load_traj(filepath: PathLike, **kwargs) -> mdtraj.Trajectory: + """Load a trajectory, if a PDB fails with zero box volume disable volume check and try again.""" + filepath = pathlib.Path(filepath) + + try: + return mdtraj.load(str(filepath), **kwargs) + + except FloatingPointError: + # PDB file loading checks density using the simulation box + # This can fail if the box volume is zero + if filepath.suffix.lower() == '.pdb': + kwargs.pop('top', None) # Can't specify a topology for `load_pdb` + trajectory = mdtraj.load_pdb(str(filepath), no_boxchk=True, **kwargs) + logger.warning( + 'Unitcell has zero volume - periodic boundaries will not be accounted for. ' + 'If the molecule is split by a periodic boundary, results will be incorrect.' + ) + + return trajectory + + raise + + class Frame: """Load and store data from a simulation trajectory.""" def __init__(self, @@ -51,15 +74,14 @@ def __init__(self, if topology_file is not None: try: logging.info('Loading topology file') - self._trajectory = mdtraj.load(str(topology_file)) + self._trajectory = try_load_traj(topology_file) self._topology = self._trajectory.topology logging.info('Finished loading topology file') if trajectory_file is not None: try: logging.info('Loading trajectory file - this may take a while') - self._trajectory = mdtraj.load(str(trajectory_file), - top=self._topology) + self._trajectory = try_load_traj(trajectory_file, top=self._topology) self._trajectory = self._slice_trajectory(frame_start, frame_end) logging.info( 'Finished loading trajectory file - loaded %d frames', diff --git a/tests/data/water-nobox.pdb b/tests/data/water-nobox.pdb new file mode 100644 index 0000000..3e5c2da --- /dev/null +++ b/tests/data/water-nobox.pdb @@ -0,0 +1,669 @@ +TITLE Water +REMARK THIS IS A SIMULATION BOX +CRYST1 0.000 0.000 0.000 90.00 90.00 90.00 P 1 1 +MODEL 1 +ATOM 1 OW SOL 1 6.960 13.300 12.110 1.00 0.00 +ATOM 2 HW1 SOL 1 6.620 12.360 12.030 1.00 0.00 +ATOM 3 HW2 SOL 1 7.900 13.340 11.790 1.00 0.00 +ATOM 4 OW SOL 2 7.000 2.890 3.760 1.00 0.00 +ATOM 5 HW1 SOL 2 7.140 2.110 4.360 1.00 0.00 +ATOM 6 HW2 SOL 2 6.290 3.480 4.130 1.00 0.00 +ATOM 7 OW SOL 3 14.800 0.880 4.820 1.00 0.00 +ATOM 8 HW1 SOL 3 14.170 0.220 4.420 1.00 0.00 +ATOM 9 HW2 SOL 3 14.940 0.660 5.790 1.00 0.00 +ATOM 10 OW SOL 4 1.310 13.390 0.010 1.00 0.00 +ATOM 11 HW1 SOL 4 2.220 12.990 0.000 1.00 0.00 +ATOM 12 HW2 SOL 4 1.290 14.200 -0.580 1.00 0.00 +ATOM 13 OW SOL 5 9.620 1.630 2.790 1.00 0.00 +ATOM 14 HW1 SOL 5 10.260 1.060 2.280 1.00 0.00 +ATOM 15 HW2 SOL 5 8.900 1.970 2.170 1.00 0.00 +ATOM 16 OW SOL 6 4.670 18.840 4.610 1.00 0.00 +ATOM 17 HW1 SOL 6 4.810 18.030 5.180 1.00 0.00 +ATOM 18 HW2 SOL 6 5.550 19.220 4.350 1.00 0.00 +ATOM 19 OW SOL 7 18.230 6.250 9.910 1.00 0.00 +ATOM 20 HW1 SOL 7 17.820 6.830 10.620 1.00 0.00 +ATOM 21 HW2 SOL 7 18.140 5.290 10.180 1.00 0.00 +ATOM 22 OW SOL 8 8.970 16.720 8.510 1.00 0.00 +ATOM 23 HW1 SOL 8 9.240 17.680 8.590 1.00 0.00 +ATOM 24 HW2 SOL 8 8.550 16.420 9.360 1.00 0.00 +ATOM 25 OW SOL 9 3.940 14.700 6.080 1.00 0.00 +ATOM 26 HW1 SOL 9 4.050 15.620 6.460 1.00 0.00 +ATOM 27 HW2 SOL 9 4.590 14.570 5.330 1.00 0.00 +ATOM 28 OW SOL 10 8.850 0.120 15.120 1.00 0.00 +ATOM 29 HW1 SOL 10 9.510 0.450 15.800 1.00 0.00 +ATOM 30 HW2 SOL 10 9.020 -0.850 14.940 1.00 0.00 +ATOM 31 OW SOL 11 5.930 2.070 18.230 1.00 0.00 +ATOM 32 HW1 SOL 11 5.830 1.610 17.350 1.00 0.00 +ATOM 33 HW2 SOL 11 5.210 1.770 18.850 1.00 0.00 +ATOM 34 OW SOL 12 8.730 16.180 11.890 1.00 0.00 +ATOM 35 HW1 SOL 12 7.900 16.580 11.500 1.00 0.00 +ATOM 36 HW2 SOL 12 8.820 15.230 11.590 1.00 0.00 +ATOM 37 OW SOL 13 11.480 4.800 16.400 1.00 0.00 +ATOM 38 HW1 SOL 13 10.520 4.720 16.130 1.00 0.00 +ATOM 39 HW2 SOL 13 11.680 4.180 17.150 1.00 0.00 +ATOM 40 OW SOL 14 5.640 18.660 11.070 1.00 0.00 +ATOM 41 HW1 SOL 14 5.760 19.420 11.710 1.00 0.00 +ATOM 42 HW2 SOL 14 4.950 18.030 11.420 1.00 0.00 +ATOM 43 OW SOL 15 13.050 2.500 12.190 1.00 0.00 +ATOM 44 HW1 SOL 15 13.560 1.780 11.700 1.00 0.00 +ATOM 45 HW2 SOL 15 13.300 2.480 13.160 1.00 0.00 +ATOM 46 OW SOL 16 18.170 12.380 1.530 1.00 0.00 +ATOM 47 HW1 SOL 16 17.990 13.090 2.210 1.00 0.00 +ATOM 48 HW2 SOL 16 18.890 12.690 0.910 1.00 0.00 +ATOM 49 OW SOL 17 0.820 1.020 8.130 1.00 0.00 +ATOM 50 HW1 SOL 17 1.270 1.430 8.920 1.00 0.00 +ATOM 51 HW2 SOL 17 1.070 0.050 8.080 1.00 0.00 +ATOM 52 OW SOL 18 12.920 5.220 12.170 1.00 0.00 +ATOM 53 HW1 SOL 18 13.900 5.240 11.960 1.00 0.00 +ATOM 54 HW2 SOL 18 12.630 4.280 12.320 1.00 0.00 +ATOM 55 OW SOL 19 14.950 6.310 18.100 1.00 0.00 +ATOM 56 HW1 SOL 19 14.860 6.790 18.970 1.00 0.00 +ATOM 57 HW2 SOL 19 14.660 6.910 17.360 1.00 0.00 +ATOM 58 OW SOL 20 14.160 9.510 11.450 1.00 0.00 +ATOM 59 HW1 SOL 20 14.790 9.000 10.860 1.00 0.00 +ATOM 60 HW2 SOL 20 13.670 8.860 12.030 1.00 0.00 +ATOM 61 OW SOL 21 9.150 11.850 9.380 1.00 0.00 +ATOM 62 HW1 SOL 21 9.090 10.910 9.050 1.00 0.00 +ATOM 63 HW2 SOL 21 8.340 12.360 9.080 1.00 0.00 +ATOM 64 OW SOL 22 16.540 17.870 10.110 1.00 0.00 +ATOM 65 HW1 SOL 22 17.200 17.890 10.850 1.00 0.00 +ATOM 66 HW2 SOL 22 16.800 17.160 9.450 1.00 0.00 +ATOM 67 OW SOL 23 3.450 8.710 8.450 1.00 0.00 +ATOM 68 HW1 SOL 23 3.680 8.000 9.110 1.00 0.00 +ATOM 69 HW2 SOL 23 2.460 8.840 8.430 1.00 0.00 +ATOM 70 OW SOL 24 17.690 6.920 15.990 1.00 0.00 +ATOM 71 HW1 SOL 24 17.450 6.010 16.320 1.00 0.00 +ATOM 72 HW2 SOL 24 16.860 7.440 15.800 1.00 0.00 +ATOM 73 OW SOL 25 16.490 17.990 17.440 1.00 0.00 +ATOM 74 HW1 SOL 25 15.990 17.300 16.920 1.00 0.00 +ATOM 75 HW2 SOL 25 16.570 18.820 16.900 1.00 0.00 +ATOM 76 OW SOL 26 15.920 5.430 3.240 1.00 0.00 +ATOM 77 HW1 SOL 26 15.620 6.210 3.790 1.00 0.00 +ATOM 78 HW2 SOL 26 15.420 5.430 2.370 1.00 0.00 +ATOM 79 OW SOL 27 8.570 10.790 18.190 1.00 0.00 +ATOM 80 HW1 SOL 27 8.380 9.940 18.670 1.00 0.00 +ATOM 81 HW2 SOL 27 9.540 10.840 17.960 1.00 0.00 +ATOM 82 OW SOL 28 18.890 12.880 16.390 1.00 0.00 +ATOM 83 HW1 SOL 28 19.000 11.920 16.140 1.00 0.00 +ATOM 84 HW2 SOL 28 19.250 13.020 17.320 1.00 0.00 +ATOM 85 OW SOL 29 12.490 11.360 10.610 1.00 0.00 +ATOM 86 HW1 SOL 29 12.650 11.820 9.730 1.00 0.00 +ATOM 87 HW2 SOL 29 13.270 10.760 10.810 1.00 0.00 +ATOM 88 OW SOL 30 9.110 3.890 15.620 1.00 0.00 +ATOM 89 HW1 SOL 30 8.960 3.560 14.680 1.00 0.00 +ATOM 90 HW2 SOL 30 8.440 4.610 15.820 1.00 0.00 +ATOM 91 OW SOL 31 3.050 10.090 3.160 1.00 0.00 +ATOM 92 HW1 SOL 31 2.160 10.300 3.580 1.00 0.00 +ATOM 93 HW2 SOL 31 3.620 10.910 3.180 1.00 0.00 +ATOM 94 OW SOL 32 3.570 6.110 5.860 1.00 0.00 +ATOM 95 HW1 SOL 32 2.600 6.050 5.630 1.00 0.00 +ATOM 96 HW2 SOL 32 3.680 6.610 6.720 1.00 0.00 +ATOM 97 OW SOL 33 2.350 1.590 15.920 1.00 0.00 +ATOM 98 HW1 SOL 33 2.530 0.660 15.600 1.00 0.00 +ATOM 99 HW2 SOL 33 2.170 1.580 16.900 1.00 0.00 +ATOM 100 OW SOL 34 11.200 11.560 17.500 1.00 0.00 +ATOM 101 HW1 SOL 34 11.410 10.780 18.080 1.00 0.00 +ATOM 102 HW2 SOL 34 12.030 12.080 17.300 1.00 0.00 +ATOM 103 OW SOL 35 8.840 9.480 8.000 1.00 0.00 +ATOM 104 HW1 SOL 35 7.860 9.460 8.190 1.00 0.00 +ATOM 105 HW2 SOL 35 9.290 8.710 8.450 1.00 0.00 +ATOM 106 OW SOL 36 6.970 12.070 1.720 1.00 0.00 +ATOM 107 HW1 SOL 36 6.830 11.770 0.770 1.00 0.00 +ATOM 108 HW2 SOL 36 7.710 11.540 2.130 1.00 0.00 +ATOM 109 OW SOL 37 3.660 17.020 12.070 1.00 0.00 +ATOM 110 HW1 SOL 37 2.770 16.820 11.660 1.00 0.00 +ATOM 111 HW2 SOL 37 3.540 17.600 12.870 1.00 0.00 +ATOM 112 OW SOL 38 16.750 9.230 18.800 1.00 0.00 +ATOM 113 HW1 SOL 38 17.490 9.060 18.160 1.00 0.00 +ATOM 114 HW2 SOL 38 16.050 9.800 18.360 1.00 0.00 +ATOM 115 OW SOL 39 8.890 1.730 12.930 1.00 0.00 +ATOM 116 HW1 SOL 39 8.980 1.180 13.760 1.00 0.00 +ATOM 117 HW2 SOL 39 9.670 1.560 12.330 1.00 0.00 +ATOM 118 OW SOL 40 8.260 6.700 15.270 1.00 0.00 +ATOM 119 HW1 SOL 40 7.550 7.180 15.800 1.00 0.00 +ATOM 120 HW2 SOL 40 9.040 7.310 15.140 1.00 0.00 +ATOM 121 OW SOL 41 1.640 10.770 11.180 1.00 0.00 +ATOM 122 HW1 SOL 41 0.710 10.670 10.820 1.00 0.00 +ATOM 123 HW2 SOL 41 2.170 11.380 10.590 1.00 0.00 +ATOM 124 OW SOL 42 7.940 8.600 0.620 1.00 0.00 +ATOM 125 HW1 SOL 42 8.630 8.530 1.340 1.00 0.00 +ATOM 126 HW2 SOL 42 7.680 7.680 0.320 1.00 0.00 +ATOM 127 OW SOL 43 9.350 4.660 3.510 1.00 0.00 +ATOM 128 HW1 SOL 43 10.100 4.180 3.980 1.00 0.00 +ATOM 129 HW2 SOL 43 8.630 4.000 3.280 1.00 0.00 +ATOM 130 OW SOL 44 10.420 15.150 17.740 1.00 0.00 +ATOM 131 HW1 SOL 44 10.510 14.310 17.210 1.00 0.00 +ATOM 132 HW2 SOL 44 11.060 15.840 17.390 1.00 0.00 +ATOM 133 OW SOL 45 7.320 12.790 16.470 1.00 0.00 +ATOM 134 HW1 SOL 45 7.620 12.060 17.080 1.00 0.00 +ATOM 135 HW2 SOL 45 7.960 12.860 15.700 1.00 0.00 +ATOM 136 OW SOL 46 2.020 6.540 9.850 1.00 0.00 +ATOM 137 HW1 SOL 46 2.180 6.450 10.830 1.00 0.00 +ATOM 138 HW2 SOL 46 1.090 6.880 9.690 1.00 0.00 +ATOM 139 OW SOL 47 17.780 8.980 4.240 1.00 0.00 +ATOM 140 HW1 SOL 47 17.230 8.680 5.020 1.00 0.00 +ATOM 141 HW2 SOL 47 18.140 8.180 3.760 1.00 0.00 +ATOM 142 OW SOL 48 10.770 5.760 6.640 1.00 0.00 +ATOM 143 HW1 SOL 48 11.140 6.660 6.850 1.00 0.00 +ATOM 144 HW2 SOL 48 10.680 5.230 7.480 1.00 0.00 +ATOM 145 OW SOL 49 11.480 17.660 12.680 1.00 0.00 +ATOM 146 HW1 SOL 49 11.190 18.430 12.100 1.00 0.00 +ATOM 147 HW2 SOL 49 10.670 17.220 13.070 1.00 0.00 +ATOM 148 OW SOL 50 7.030 18.440 2.940 1.00 0.00 +ATOM 149 HW1 SOL 50 7.510 18.300 3.800 1.00 0.00 +ATOM 150 HW2 SOL 50 7.660 18.840 2.270 1.00 0.00 +ATOM 151 OW SOL 51 10.110 14.510 2.360 1.00 0.00 +ATOM 152 HW1 SOL 51 9.290 14.780 1.850 1.00 0.00 +ATOM 153 HW2 SOL 51 10.060 14.880 3.290 1.00 0.00 +ATOM 154 OW SOL 52 4.940 5.880 1.660 1.00 0.00 +ATOM 155 HW1 SOL 52 4.860 6.550 2.400 1.00 0.00 +ATOM 156 HW2 SOL 52 4.110 5.910 1.100 1.00 0.00 +ATOM 157 OW SOL 53 10.090 0.490 8.240 1.00 0.00 +ATOM 158 HW1 SOL 53 9.520 1.290 8.050 1.00 0.00 +ATOM 159 HW2 SOL 53 10.790 0.400 7.530 1.00 0.00 +ATOM 160 OW SOL 54 0.240 17.030 15.500 1.00 0.00 +ATOM 161 HW1 SOL 54 -0.020 17.980 15.340 1.00 0.00 +ATOM 162 HW2 SOL 54 -0.190 16.450 14.800 1.00 0.00 +ATOM 163 OW SOL 55 15.130 16.240 15.640 1.00 0.00 +ATOM 164 HW1 SOL 55 15.070 16.740 14.780 1.00 0.00 +ATOM 165 HW2 SOL 55 15.540 15.340 15.470 1.00 0.00 +ATOM 166 OW SOL 56 14.140 17.760 13.180 1.00 0.00 +ATOM 167 HW1 SOL 56 13.160 17.810 12.950 1.00 0.00 +ATOM 168 HW2 SOL 56 14.650 17.390 12.410 1.00 0.00 +ATOM 169 OW SOL 57 11.240 9.790 14.320 1.00 0.00 +ATOM 170 HW1 SOL 57 12.220 9.780 14.520 1.00 0.00 +ATOM 171 HW2 SOL 57 10.810 10.570 14.780 1.00 0.00 +ATOM 172 OW SOL 58 14.300 6.300 9.500 1.00 0.00 +ATOM 173 HW1 SOL 58 14.280 5.410 9.040 1.00 0.00 +ATOM 174 HW2 SOL 58 14.790 6.210 10.370 1.00 0.00 +ATOM 175 OW SOL 59 17.100 1.760 3.800 1.00 0.00 +ATOM 176 HW1 SOL 59 17.860 1.680 4.430 1.00 0.00 +ATOM 177 HW2 SOL 59 16.300 1.270 4.170 1.00 0.00 +ATOM 178 OW SOL 60 5.080 13.840 17.510 1.00 0.00 +ATOM 179 HW1 SOL 60 4.590 13.120 18.000 1.00 0.00 +ATOM 180 HW2 SOL 60 5.950 13.490 17.180 1.00 0.00 +ATOM 181 OW SOL 61 14.020 3.760 4.120 1.00 0.00 +ATOM 182 HW1 SOL 61 14.740 4.390 3.840 1.00 0.00 +ATOM 183 HW2 SOL 61 14.430 2.950 4.540 1.00 0.00 +ATOM 184 OW SOL 62 5.300 17.330 7.100 1.00 0.00 +ATOM 185 HW1 SOL 62 5.020 18.190 7.540 1.00 0.00 +ATOM 186 HW2 SOL 62 5.720 16.740 7.780 1.00 0.00 +ATOM 187 OW SOL 63 11.690 12.470 1.810 1.00 0.00 +ATOM 188 HW1 SOL 63 11.240 13.360 1.790 1.00 0.00 +ATOM 189 HW2 SOL 63 11.190 11.830 1.230 1.00 0.00 +ATOM 190 OW SOL 64 9.870 7.550 9.630 1.00 0.00 +ATOM 191 HW1 SOL 64 10.330 6.670 9.520 1.00 0.00 +ATOM 192 HW2 SOL 64 10.480 8.180 10.110 1.00 0.00 +ATOM 193 OW SOL 65 14.730 0.900 10.650 1.00 0.00 +ATOM 194 HW1 SOL 65 14.270 0.980 9.760 1.00 0.00 +ATOM 195 HW2 SOL 65 15.440 0.200 10.590 1.00 0.00 +ATOM 196 OW SOL 66 13.400 13.110 17.030 1.00 0.00 +ATOM 197 HW1 SOL 66 13.940 13.840 17.460 1.00 0.00 +ATOM 198 HW2 SOL 66 13.550 13.110 16.050 1.00 0.00 +ATOM 199 OW SOL 67 0.710 3.490 2.440 1.00 0.00 +ATOM 200 HW1 SOL 67 1.560 3.310 2.940 1.00 0.00 +ATOM 201 HW2 SOL 67 0.400 2.650 2.000 1.00 0.00 +ATOM 202 OW SOL 68 14.910 4.580 14.810 1.00 0.00 +ATOM 203 HW1 SOL 68 15.300 4.290 13.930 1.00 0.00 +ATOM 204 HW2 SOL 68 14.100 4.040 15.010 1.00 0.00 +ATOM 205 OW SOL 69 3.260 15.250 1.820 1.00 0.00 +ATOM 206 HW1 SOL 69 3.830 16.040 1.580 1.00 0.00 +ATOM 207 HW2 SOL 69 3.530 14.470 1.260 1.00 0.00 +ATOM 208 OW SOL 70 15.110 0.080 7.200 1.00 0.00 +ATOM 209 HW1 SOL 70 15.310 0.830 7.840 1.00 0.00 +ATOM 210 HW2 SOL 70 15.830 -0.600 7.250 1.00 0.00 +ATOM 211 OW SOL 71 12.070 7.210 18.300 1.00 0.00 +ATOM 212 HW1 SOL 71 11.470 6.650 18.870 1.00 0.00 +ATOM 213 HW2 SOL 71 12.180 6.770 17.400 1.00 0.00 +ATOM 214 OW SOL 72 18.830 9.950 7.950 1.00 0.00 +ATOM 215 HW1 SOL 72 18.820 10.550 8.750 1.00 0.00 +ATOM 216 HW2 SOL 72 17.890 9.790 7.650 1.00 0.00 +ATOM 217 OW SOL 73 12.610 2.020 2.780 1.00 0.00 +ATOM 218 HW1 SOL 73 12.340 2.260 1.850 1.00 0.00 +ATOM 219 HW2 SOL 73 13.090 2.790 3.200 1.00 0.00 +ATOM 220 OW SOL 74 1.380 4.310 13.840 1.00 0.00 +ATOM 221 HW1 SOL 74 2.020 4.390 14.600 1.00 0.00 +ATOM 222 HW2 SOL 74 1.350 3.370 13.520 1.00 0.00 +ATOM 223 OW SOL 75 12.310 7.910 7.520 1.00 0.00 +ATOM 224 HW1 SOL 75 12.750 8.780 7.320 1.00 0.00 +ATOM 225 HW2 SOL 75 12.930 7.340 8.060 1.00 0.00 +ATOM 226 OW SOL 76 0.710 16.310 2.690 1.00 0.00 +ATOM 227 HW1 SOL 76 0.330 16.700 1.850 1.00 0.00 +ATOM 228 HW2 SOL 76 1.470 15.700 2.460 1.00 0.00 +ATOM 229 OW SOL 77 1.600 2.360 10.470 1.00 0.00 +ATOM 230 HW1 SOL 77 2.550 2.520 10.210 1.00 0.00 +ATOM 231 HW2 SOL 77 1.570 1.850 11.330 1.00 0.00 +ATOM 232 OW SOL 78 14.580 14.480 4.640 1.00 0.00 +ATOM 233 HW1 SOL 78 14.840 15.430 4.440 1.00 0.00 +ATOM 234 HW2 SOL 78 13.600 14.440 4.810 1.00 0.00 +ATOM 235 OW SOL 79 4.490 12.500 2.830 1.00 0.00 +ATOM 236 HW1 SOL 79 5.460 12.280 2.720 1.00 0.00 +ATOM 237 HW2 SOL 79 4.390 13.360 3.320 1.00 0.00 +ATOM 238 OW SOL 80 1.130 15.580 17.550 1.00 0.00 +ATOM 239 HW1 SOL 80 0.720 16.130 16.820 1.00 0.00 +ATOM 240 HW2 SOL 80 2.080 15.870 17.700 1.00 0.00 +ATOM 241 OW SOL 81 3.650 4.210 9.270 1.00 0.00 +ATOM 242 HW1 SOL 81 4.510 4.490 8.820 1.00 0.00 +ATOM 243 HW2 SOL 81 3.010 4.980 9.250 1.00 0.00 +ATOM 244 OW SOL 82 14.390 12.320 2.770 1.00 0.00 +ATOM 245 HW1 SOL 82 14.620 12.880 3.570 1.00 0.00 +ATOM 246 HW2 SOL 82 13.390 12.270 2.680 1.00 0.00 +ATOM 247 OW SOL 83 10.190 5.240 0.760 1.00 0.00 +ATOM 248 HW1 SOL 83 9.510 5.630 0.130 1.00 0.00 +ATOM 249 HW2 SOL 83 9.750 5.010 1.630 1.00 0.00 +ATOM 250 OW SOL 84 15.640 5.460 11.740 1.00 0.00 +ATOM 251 HW1 SOL 84 15.840 4.510 11.500 1.00 0.00 +ATOM 252 HW2 SOL 84 16.360 5.810 12.340 1.00 0.00 +ATOM 253 OW SOL 85 6.170 0.870 15.480 1.00 0.00 +ATOM 254 HW1 SOL 85 7.060 0.510 15.770 1.00 0.00 +ATOM 255 HW2 SOL 85 6.300 1.430 14.650 1.00 0.00 +ATOM 256 OW SOL 86 17.720 3.960 5.360 1.00 0.00 +ATOM 257 HW1 SOL 86 17.240 3.880 4.490 1.00 0.00 +ATOM 258 HW2 SOL 86 18.410 3.240 5.430 1.00 0.00 +ATOM 259 OW SOL 87 3.980 6.740 17.460 1.00 0.00 +ATOM 260 HW1 SOL 87 4.080 7.250 16.610 1.00 0.00 +ATOM 261 HW2 SOL 87 4.660 7.060 18.120 1.00 0.00 +ATOM 262 OW SOL 88 13.960 10.070 15.080 1.00 0.00 +ATOM 263 HW1 SOL 88 14.060 10.080 16.080 1.00 0.00 +ATOM 264 HW2 SOL 88 14.860 10.080 14.650 1.00 0.00 +ATOM 265 OW SOL 89 3.660 1.240 0.770 1.00 0.00 +ATOM 266 HW1 SOL 89 3.310 1.830 1.500 1.00 0.00 +ATOM 267 HW2 SOL 89 2.920 1.010 0.140 1.00 0.00 +ATOM 268 OW SOL 90 5.140 5.540 13.900 1.00 0.00 +ATOM 269 HW1 SOL 90 5.110 5.000 14.740 1.00 0.00 +ATOM 270 HW2 SOL 90 5.640 6.390 14.080 1.00 0.00 +ATOM 271 OW SOL 91 15.750 8.850 9.270 1.00 0.00 +ATOM 272 HW1 SOL 91 15.780 9.420 8.440 1.00 0.00 +ATOM 273 HW2 SOL 91 15.430 7.930 9.020 1.00 0.00 +ATOM 274 OW SOL 92 18.380 14.630 7.030 1.00 0.00 +ATOM 275 HW1 SOL 92 17.860 13.840 6.710 1.00 0.00 +ATOM 276 HW2 SOL 92 19.100 14.840 6.370 1.00 0.00 +ATOM 277 OW SOL 93 15.170 10.000 3.740 1.00 0.00 +ATOM 278 HW1 SOL 93 16.160 9.940 3.870 1.00 0.00 +ATOM 279 HW2 SOL 93 14.920 10.960 3.570 1.00 0.00 +ATOM 280 OW SOL 94 9.670 9.890 5.420 1.00 0.00 +ATOM 281 HW1 SOL 94 10.120 9.050 5.140 1.00 0.00 +ATOM 282 HW2 SOL 94 9.300 9.790 6.340 1.00 0.00 +ATOM 283 OW SOL 95 14.220 12.870 14.330 1.00 0.00 +ATOM 284 HW1 SOL 95 14.980 13.360 14.770 1.00 0.00 +ATOM 285 HW2 SOL 95 14.520 11.960 14.050 1.00 0.00 +ATOM 286 OW SOL 96 14.960 7.090 4.950 1.00 0.00 +ATOM 287 HW1 SOL 96 14.530 7.960 5.210 1.00 0.00 +ATOM 288 HW2 SOL 96 15.570 6.790 5.680 1.00 0.00 +ATOM 289 OW SOL 97 15.380 1.610 16.350 1.00 0.00 +ATOM 290 HW1 SOL 97 15.510 2.560 16.650 1.00 0.00 +ATOM 291 HW2 SOL 97 14.420 1.370 16.410 1.00 0.00 +ATOM 292 OW SOL 98 5.540 8.340 16.040 1.00 0.00 +ATOM 293 HW1 SOL 98 5.870 8.730 15.180 1.00 0.00 +ATOM 294 HW2 SOL 98 5.220 9.080 16.640 1.00 0.00 +ATOM 295 OW SOL 99 16.610 16.730 2.860 1.00 0.00 +ATOM 296 HW1 SOL 99 16.350 17.380 2.150 1.00 0.00 +ATOM 297 HW2 SOL 99 17.140 17.200 3.560 1.00 0.00 +ATOM 298 OW SOL 100 3.830 12.250 6.920 1.00 0.00 +ATOM 299 HW1 SOL 100 2.930 11.870 6.680 1.00 0.00 +ATOM 300 HW2 SOL 100 3.870 13.210 6.650 1.00 0.00 +ATOM 301 OW SOL 101 3.280 2.500 3.450 1.00 0.00 +ATOM 302 HW1 SOL 101 3.840 3.310 3.640 1.00 0.00 +ATOM 303 HW2 SOL 101 3.670 1.710 3.930 1.00 0.00 +ATOM 304 OW SOL 102 8.790 1.420 5.340 1.00 0.00 +ATOM 305 HW1 SOL 102 9.150 1.600 4.430 1.00 0.00 +ATOM 306 HW2 SOL 102 9.190 2.070 5.990 1.00 0.00 +ATOM 307 OW SOL 103 6.250 1.740 12.860 1.00 0.00 +ATOM 308 HW1 SOL 103 7.250 1.780 12.920 1.00 0.00 +ATOM 309 HW2 SOL 103 5.910 2.570 12.420 1.00 0.00 +ATOM 310 OW SOL 104 5.120 17.700 1.050 1.00 0.00 +ATOM 311 HW1 SOL 104 5.820 17.640 1.760 1.00 0.00 +ATOM 312 HW2 SOL 104 4.560 18.510 1.190 1.00 0.00 +ATOM 313 OW SOL 105 1.280 17.380 8.350 1.00 0.00 +ATOM 314 HW1 SOL 105 1.570 16.670 7.710 1.00 0.00 +ATOM 315 HW2 SOL 105 1.410 17.060 9.290 1.00 0.00 +ATOM 316 OW SOL 106 15.040 7.710 1.460 1.00 0.00 +ATOM 317 HW1 SOL 106 15.390 8.550 1.050 1.00 0.00 +ATOM 318 HW2 SOL 106 14.690 7.910 2.370 1.00 0.00 +ATOM 319 OW SOL 107 18.790 0.520 1.740 1.00 0.00 +ATOM 320 HW1 SOL 107 18.360 -0.320 1.410 1.00 0.00 +ATOM 321 HW2 SOL 107 18.150 1.020 2.330 1.00 0.00 +ATOM 322 OW SOL 108 13.550 16.420 10.730 1.00 0.00 +ATOM 323 HW1 SOL 108 12.850 16.420 11.440 1.00 0.00 +ATOM 324 HW2 SOL 108 13.120 16.260 9.840 1.00 0.00 +ATOM 325 OW SOL 109 0.880 16.660 11.050 1.00 0.00 +ATOM 326 HW1 SOL 109 0.200 17.080 11.640 1.00 0.00 +ATOM 327 HW2 SOL 109 0.470 15.880 10.570 1.00 0.00 +ATOM 328 OW SOL 110 17.870 14.100 3.490 1.00 0.00 +ATOM 329 HW1 SOL 110 17.290 14.830 3.140 1.00 0.00 +ATOM 330 HW2 SOL 110 18.660 14.500 3.960 1.00 0.00 +ATOM 331 OW SOL 111 1.030 10.340 15.470 1.00 0.00 +ATOM 332 HW1 SOL 111 1.200 10.030 14.530 1.00 0.00 +ATOM 333 HW2 SOL 111 0.600 9.610 16.000 1.00 0.00 +ATOM 334 OW SOL 112 16.810 14.980 11.110 1.00 0.00 +ATOM 335 HW1 SOL 112 15.870 15.220 10.860 1.00 0.00 +ATOM 336 HW2 SOL 112 17.280 14.630 10.310 1.00 0.00 +ATOM 337 OW SOL 113 18.090 3.030 17.920 1.00 0.00 +ATOM 338 HW1 SOL 113 17.960 4.020 18.030 1.00 0.00 +ATOM 339 HW2 SOL 113 17.590 2.550 18.630 1.00 0.00 +ATOM 340 OW SOL 114 11.740 1.260 6.190 1.00 0.00 +ATOM 341 HW1 SOL 114 11.680 2.130 5.700 1.00 0.00 +ATOM 342 HW2 SOL 114 11.730 0.510 5.530 1.00 0.00 +ATOM 343 OW SOL 115 12.190 18.530 4.150 1.00 0.00 +ATOM 344 HW1 SOL 115 12.210 19.400 3.650 1.00 0.00 +ATOM 345 HW2 SOL 115 12.220 17.770 3.510 1.00 0.00 +ATOM 346 OW SOL 116 0.600 14.380 9.350 1.00 0.00 +ATOM 347 HW1 SOL 116 1.390 13.770 9.370 1.00 0.00 +ATOM 348 HW2 SOL 116 0.240 14.430 8.420 1.00 0.00 +ATOM 349 OW SOL 117 6.540 12.430 7.930 1.00 0.00 +ATOM 350 HW1 SOL 117 5.680 12.420 7.410 1.00 0.00 +ATOM 351 HW2 SOL 117 6.680 11.540 8.360 1.00 0.00 +ATOM 352 OW SOL 118 3.020 4.280 15.910 1.00 0.00 +ATOM 353 HW1 SOL 118 3.050 3.290 16.070 1.00 0.00 +ATOM 354 HW2 SOL 118 2.580 4.730 16.680 1.00 0.00 +ATOM 355 OW SOL 119 18.330 5.780 2.370 1.00 0.00 +ATOM 356 HW1 SOL 119 17.440 5.520 2.730 1.00 0.00 +ATOM 357 HW2 SOL 119 18.920 4.970 2.310 1.00 0.00 +ATOM 358 OW SOL 120 10.530 9.330 11.750 1.00 0.00 +ATOM 359 HW1 SOL 120 10.990 10.110 11.330 1.00 0.00 +ATOM 360 HW2 SOL 120 10.770 9.280 12.710 1.00 0.00 +ATOM 361 OW SOL 121 18.420 11.850 10.100 1.00 0.00 +ATOM 362 HW1 SOL 121 17.470 11.990 10.390 1.00 0.00 +ATOM 363 HW2 SOL 121 18.840 12.730 9.900 1.00 0.00 +ATOM 364 OW SOL 122 0.090 11.250 3.750 1.00 0.00 +ATOM 365 HW1 SOL 122 -0.390 10.390 3.930 1.00 0.00 +ATOM 366 HW2 SOL 122 -0.310 11.700 2.950 1.00 0.00 +ATOM 367 OW SOL 123 0.330 1.520 5.440 1.00 0.00 +ATOM 368 HW1 SOL 123 0.770 0.700 5.080 1.00 0.00 +ATOM 369 HW2 SOL 123 0.510 1.580 6.430 1.00 0.00 +ATOM 370 OW SOL 124 12.080 14.370 4.720 1.00 0.00 +ATOM 371 HW1 SOL 124 11.660 13.470 4.750 1.00 0.00 +ATOM 372 HW2 SOL 124 11.410 15.060 5.010 1.00 0.00 +ATOM 373 OW SOL 125 0.450 8.500 17.280 1.00 0.00 +ATOM 374 HW1 SOL 125 -0.220 7.850 16.920 1.00 0.00 +ATOM 375 HW2 SOL 125 0.940 8.080 18.040 1.00 0.00 +ATOM 376 OW SOL 126 18.090 5.800 13.420 1.00 0.00 +ATOM 377 HW1 SOL 126 18.010 6.350 14.250 1.00 0.00 +ATOM 378 HW2 SOL 126 18.990 5.350 13.410 1.00 0.00 +ATOM 379 OW SOL 127 7.230 6.000 0.190 1.00 0.00 +ATOM 380 HW1 SOL 127 6.400 5.880 0.730 1.00 0.00 +ATOM 381 HW2 SOL 127 7.180 5.450 -0.640 1.00 0.00 +ATOM 382 OW SOL 128 18.860 12.130 13.030 1.00 0.00 +ATOM 383 HW1 SOL 128 19.370 11.710 12.280 1.00 0.00 +ATOM 384 HW2 SOL 128 19.500 12.580 13.660 1.00 0.00 +ATOM 385 OW SOL 129 17.940 3.540 10.670 1.00 0.00 +ATOM 386 HW1 SOL 129 17.440 3.060 11.390 1.00 0.00 +ATOM 387 HW2 SOL 129 18.910 3.280 10.710 1.00 0.00 +ATOM 388 OW SOL 130 3.730 12.140 0.260 1.00 0.00 +ATOM 389 HW1 SOL 130 3.890 11.250 -0.160 1.00 0.00 +ATOM 390 HW2 SOL 130 3.910 12.080 1.240 1.00 0.00 +ATOM 391 OW SOL 131 17.390 2.530 8.180 1.00 0.00 +ATOM 392 HW1 SOL 131 17.600 2.890 9.090 1.00 0.00 +ATOM 393 HW2 SOL 131 18.210 2.110 7.790 1.00 0.00 +ATOM 394 OW SOL 132 2.950 12.670 9.730 1.00 0.00 +ATOM 395 HW1 SOL 132 3.470 13.320 10.270 1.00 0.00 +ATOM 396 HW2 SOL 132 3.500 12.350 8.960 1.00 0.00 +ATOM 397 OW SOL 133 11.970 11.510 4.330 1.00 0.00 +ATOM 398 HW1 SOL 133 11.630 11.730 3.420 1.00 0.00 +ATOM 399 HW2 SOL 133 11.280 10.980 4.820 1.00 0.00 +ATOM 400 OW SOL 134 12.800 16.940 17.060 1.00 0.00 +ATOM 401 HW1 SOL 134 13.130 16.740 17.980 1.00 0.00 +ATOM 402 HW2 SOL 134 13.490 16.680 16.390 1.00 0.00 +ATOM 403 OW SOL 135 9.400 15.660 4.740 1.00 0.00 +ATOM 404 HW1 SOL 135 8.990 15.070 5.440 1.00 0.00 +ATOM 405 HW2 SOL 135 9.200 16.610 4.950 1.00 0.00 +ATOM 406 OW SOL 136 14.940 7.190 15.340 1.00 0.00 +ATOM 407 HW1 SOL 136 14.830 6.230 15.070 1.00 0.00 +ATOM 408 HW2 SOL 136 14.570 7.780 14.620 1.00 0.00 +ATOM 409 OW SOL 137 16.650 12.920 5.760 1.00 0.00 +ATOM 410 HW1 SOL 137 15.850 13.510 5.620 1.00 0.00 +ATOM 411 HW2 SOL 137 17.230 12.950 4.950 1.00 0.00 +ATOM 412 OW SOL 138 2.820 6.180 12.480 1.00 0.00 +ATOM 413 HW1 SOL 138 2.110 5.710 12.990 1.00 0.00 +ATOM 414 HW2 SOL 138 3.640 6.270 13.060 1.00 0.00 +ATOM 415 OW SOL 139 1.230 1.380 18.460 1.00 0.00 +ATOM 416 HW1 SOL 139 0.810 1.000 19.280 1.00 0.00 +ATOM 417 HW2 SOL 139 0.600 2.030 18.030 1.00 0.00 +ATOM 418 OW SOL 140 6.250 4.620 16.930 1.00 0.00 +ATOM 419 HW1 SOL 140 6.280 3.680 17.260 1.00 0.00 +ATOM 420 HW2 SOL 140 5.340 5.000 17.100 1.00 0.00 +ATOM 421 OW SOL 141 11.600 15.400 8.260 1.00 0.00 +ATOM 422 HW1 SOL 141 10.720 15.840 8.400 1.00 0.00 +ATOM 423 HW2 SOL 141 12.160 15.970 7.660 1.00 0.00 +ATOM 424 OW SOL 142 13.020 1.810 8.690 1.00 0.00 +ATOM 425 HW1 SOL 142 12.470 1.440 7.930 1.00 0.00 +ATOM 426 HW2 SOL 142 13.550 2.590 8.370 1.00 0.00 +ATOM 427 OW SOL 143 5.730 14.630 4.290 1.00 0.00 +ATOM 428 HW1 SOL 143 5.960 14.750 3.330 1.00 0.00 +ATOM 429 HW2 SOL 143 6.530 14.810 4.850 1.00 0.00 +ATOM 430 OW SOL 144 17.660 5.510 18.710 1.00 0.00 +ATOM 431 HW1 SOL 144 16.720 5.820 18.550 1.00 0.00 +ATOM 432 HW2 SOL 144 17.860 5.560 19.690 1.00 0.00 +ATOM 433 OW SOL 145 5.930 5.730 8.500 1.00 0.00 +ATOM 434 HW1 SOL 145 6.490 5.730 7.670 1.00 0.00 +ATOM 435 HW2 SOL 145 6.470 6.040 9.270 1.00 0.00 +ATOM 436 OW SOL 146 2.920 18.140 15.270 1.00 0.00 +ATOM 437 HW1 SOL 146 2.100 17.570 15.360 1.00 0.00 +ATOM 438 HW2 SOL 146 3.660 17.740 15.800 1.00 0.00 +ATOM 439 OW SOL 147 7.850 14.520 6.900 1.00 0.00 +ATOM 440 HW1 SOL 147 7.540 13.650 7.260 1.00 0.00 +ATOM 441 HW2 SOL 147 8.130 15.120 7.650 1.00 0.00 +ATOM 442 OW SOL 148 8.390 3.320 10.630 1.00 0.00 +ATOM 443 HW1 SOL 148 7.410 3.170 10.500 1.00 0.00 +ATOM 444 HW2 SOL 148 8.660 3.020 11.540 1.00 0.00 +ATOM 445 OW SOL 149 0.580 5.890 5.250 1.00 0.00 +ATOM 446 HW1 SOL 149 0.060 5.110 5.600 1.00 0.00 +ATOM 447 HW2 SOL 149 0.400 6.000 4.270 1.00 0.00 +ATOM 448 OW SOL 150 4.650 14.400 11.350 1.00 0.00 +ATOM 449 HW1 SOL 150 4.050 14.980 11.890 1.00 0.00 +ATOM 450 HW2 SOL 150 5.480 14.190 11.880 1.00 0.00 +ATOM 451 OW SOL 151 7.280 8.460 4.990 1.00 0.00 +ATOM 452 HW1 SOL 151 8.050 9.090 5.060 1.00 0.00 +ATOM 453 HW2 SOL 151 6.500 8.840 5.490 1.00 0.00 +ATOM 454 OW SOL 152 15.540 13.040 0.580 1.00 0.00 +ATOM 455 HW1 SOL 152 16.470 12.760 0.800 1.00 0.00 +ATOM 456 HW2 SOL 152 14.910 12.690 1.270 1.00 0.00 +ATOM 457 OW SOL 153 10.380 13.420 15.400 1.00 0.00 +ATOM 458 HW1 SOL 153 10.950 13.210 14.610 1.00 0.00 +ATOM 459 HW2 SOL 153 10.550 12.750 16.120 1.00 0.00 +ATOM 460 OW SOL 154 1.410 11.440 6.290 1.00 0.00 +ATOM 461 HW1 SOL 154 0.910 10.680 6.700 1.00 0.00 +ATOM 462 HW2 SOL 154 0.970 11.690 5.430 1.00 0.00 +ATOM 463 OW SOL 155 4.870 9.680 5.880 1.00 0.00 +ATOM 464 HW1 SOL 155 4.840 10.670 6.030 1.00 0.00 +ATOM 465 HW2 SOL 155 4.370 9.220 6.610 1.00 0.00 +ATOM 466 OW SOL 156 11.990 12.730 12.670 1.00 0.00 +ATOM 467 HW1 SOL 156 12.200 12.160 11.880 1.00 0.00 +ATOM 468 HW2 SOL 156 12.820 12.900 13.200 1.00 0.00 +ATOM 469 OW SOL 157 15.740 11.790 11.330 1.00 0.00 +ATOM 470 HW1 SOL 157 15.190 10.980 11.510 1.00 0.00 +ATOM 471 HW2 SOL 157 15.590 12.470 12.040 1.00 0.00 +ATOM 472 OW SOL 158 11.800 3.050 0.380 1.00 0.00 +ATOM 473 HW1 SOL 158 11.290 2.190 0.260 1.00 0.00 +ATOM 474 HW2 SOL 158 11.150 3.800 0.510 1.00 0.00 +ATOM 475 OW SOL 159 18.220 15.420 13.450 1.00 0.00 +ATOM 476 HW1 SOL 159 17.620 15.260 12.660 1.00 0.00 +ATOM 477 HW2 SOL 159 19.020 14.830 13.370 1.00 0.00 +ATOM 478 OW SOL 160 6.210 8.170 13.090 1.00 0.00 +ATOM 479 HW1 SOL 160 5.320 8.610 12.970 1.00 0.00 +ATOM 480 HW2 SOL 160 6.440 7.640 12.280 1.00 0.00 +ATOM 481 OW SOL 161 15.270 18.010 0.920 1.00 0.00 +ATOM 482 HW1 SOL 161 15.630 18.000 -0.010 1.00 0.00 +ATOM 483 HW2 SOL 161 15.170 18.960 1.220 1.00 0.00 +ATOM 484 OW SOL 162 7.960 16.380 17.830 1.00 0.00 +ATOM 485 HW1 SOL 162 8.870 15.950 17.800 1.00 0.00 +ATOM 486 HW2 SOL 162 7.440 16.100 17.030 1.00 0.00 +ATOM 487 OW SOL 163 13.110 17.170 6.560 1.00 0.00 +ATOM 488 HW1 SOL 163 13.680 17.740 7.150 1.00 0.00 +ATOM 489 HW2 SOL 163 12.550 17.750 5.960 1.00 0.00 +ATOM 490 OW SOL 164 5.830 16.770 15.450 1.00 0.00 +ATOM 491 HW1 SOL 164 5.570 16.500 16.380 1.00 0.00 +ATOM 492 HW2 SOL 164 6.010 17.760 15.440 1.00 0.00 +ATOM 493 OW SOL 165 17.510 17.340 6.770 1.00 0.00 +ATOM 494 HW1 SOL 165 17.530 16.340 6.800 1.00 0.00 +ATOM 495 HW2 SOL 165 18.420 17.690 6.960 1.00 0.00 +ATOM 496 OW SOL 166 18.700 17.320 0.080 1.00 0.00 +ATOM 497 HW1 SOL 166 19.210 16.520 -0.220 1.00 0.00 +ATOM 498 HW2 SOL 166 17.970 17.520 -0.570 1.00 0.00 +ATOM 499 OW SOL 167 6.400 9.870 9.040 1.00 0.00 +ATOM 500 HW1 SOL 167 5.490 9.460 8.920 1.00 0.00 +ATOM 501 HW2 SOL 167 6.660 9.820 10.000 1.00 0.00 +ATOM 502 OW SOL 168 16.030 2.680 12.210 1.00 0.00 +ATOM 503 HW1 SOL 168 15.690 2.170 11.420 1.00 0.00 +ATOM 504 HW2 SOL 168 16.010 2.100 13.020 1.00 0.00 +ATOM 505 OW SOL 169 9.060 16.330 14.580 1.00 0.00 +ATOM 506 HW1 SOL 169 8.750 16.140 13.650 1.00 0.00 +ATOM 507 HW2 SOL 169 9.270 15.470 15.040 1.00 0.00 +ATOM 508 OW SOL 170 11.890 12.500 7.930 1.00 0.00 +ATOM 509 HW1 SOL 170 11.030 12.290 8.410 1.00 0.00 +ATOM 510 HW2 SOL 170 11.930 13.480 7.750 1.00 0.00 +ATOM 511 OW SOL 171 12.380 9.680 0.290 1.00 0.00 +ATOM 512 HW1 SOL 171 11.780 9.730 1.090 1.00 0.00 +ATOM 513 HW2 SOL 171 12.470 8.730 0.000 1.00 0.00 +ATOM 514 OW SOL 172 6.860 15.280 1.710 1.00 0.00 +ATOM 515 HW1 SOL 172 6.690 14.390 1.280 1.00 0.00 +ATOM 516 HW2 SOL 172 7.210 15.920 1.020 1.00 0.00 +ATOM 517 OW SOL 173 16.560 14.050 15.320 1.00 0.00 +ATOM 518 HW1 SOL 173 17.080 14.430 14.560 1.00 0.00 +ATOM 519 HW2 SOL 173 17.190 13.740 16.040 1.00 0.00 +ATOM 520 OW SOL 174 4.230 14.580 14.990 1.00 0.00 +ATOM 521 HW1 SOL 174 4.360 14.240 15.920 1.00 0.00 +ATOM 522 HW2 SOL 174 4.920 15.280 14.800 1.00 0.00 +ATOM 523 OW SOL 175 3.530 10.220 17.100 1.00 0.00 +ATOM 524 HW1 SOL 175 3.390 9.320 17.530 1.00 0.00 +ATOM 525 HW2 SOL 175 2.760 10.410 16.480 1.00 0.00 +ATOM 526 OW SOL 176 9.520 13.550 11.460 1.00 0.00 +ATOM 527 HW1 SOL 176 9.550 12.950 10.660 1.00 0.00 +ATOM 528 HW2 SOL 176 10.250 13.300 12.100 1.00 0.00 +ATOM 529 OW SOL 177 9.670 7.360 4.000 1.00 0.00 +ATOM 530 HW1 SOL 177 8.730 7.400 4.340 1.00 0.00 +ATOM 531 HW2 SOL 177 9.980 6.400 3.980 1.00 0.00 +ATOM 532 OW SOL 178 13.390 10.360 6.410 1.00 0.00 +ATOM 533 HW1 SOL 178 13.200 10.410 5.420 1.00 0.00 +ATOM 534 HW2 SOL 178 12.840 11.050 6.880 1.00 0.00 +ATOM 535 OW SOL 179 12.200 0.370 16.230 1.00 0.00 +ATOM 536 HW1 SOL 179 11.390 0.680 16.730 1.00 0.00 +ATOM 537 HW2 SOL 179 12.470 -0.530 16.560 1.00 0.00 +ATOM 538 OW SOL 180 17.720 9.140 11.980 1.00 0.00 +ATOM 539 HW1 SOL 180 17.330 9.070 11.060 1.00 0.00 +ATOM 540 HW2 SOL 180 18.210 10.010 12.070 1.00 0.00 +ATOM 541 OW SOL 181 3.570 9.170 12.520 1.00 0.00 +ATOM 542 HW1 SOL 181 3.190 10.030 12.190 1.00 0.00 +ATOM 543 HW2 SOL 181 2.840 8.500 12.640 1.00 0.00 +ATOM 544 OW SOL 182 10.950 0.320 1.060 1.00 0.00 +ATOM 545 HW1 SOL 182 10.060 0.050 0.710 1.00 0.00 +ATOM 546 HW2 SOL 182 11.490 -0.500 1.270 1.00 0.00 +ATOM 547 OW SOL 183 16.380 2.410 1.050 1.00 0.00 +ATOM 548 HW1 SOL 183 15.560 2.940 0.850 1.00 0.00 +ATOM 549 HW2 SOL 183 16.540 2.390 2.030 1.00 0.00 +ATOM 550 OW SOL 184 14.240 4.090 0.740 1.00 0.00 +ATOM 551 HW1 SOL 184 13.340 3.670 0.610 1.00 0.00 +ATOM 552 HW2 SOL 184 14.320 4.890 0.130 1.00 0.00 +ATOM 553 OW SOL 185 11.410 3.740 5.070 1.00 0.00 +ATOM 554 HW1 SOL 185 11.110 4.540 5.600 1.00 0.00 +ATOM 555 HW2 SOL 185 12.350 3.870 4.770 1.00 0.00 +ATOM 556 OW SOL 186 14.140 15.600 0.250 1.00 0.00 +ATOM 557 HW1 SOL 186 14.650 14.730 0.220 1.00 0.00 +ATOM 558 HW2 SOL 186 14.750 16.330 0.550 1.00 0.00 +ATOM 559 OW SOL 187 1.620 14.090 14.250 1.00 0.00 +ATOM 560 HW1 SOL 187 2.590 14.230 14.480 1.00 0.00 +ATOM 561 HW2 SOL 187 1.130 13.790 15.060 1.00 0.00 +ATOM 562 OW SOL 188 0.510 7.640 0.940 1.00 0.00 +ATOM 563 HW1 SOL 188 -0.010 8.370 1.390 1.00 0.00 +ATOM 564 HW2 SOL 188 0.260 6.760 1.350 1.00 0.00 +ATOM 565 OW SOL 189 7.800 3.010 1.000 1.00 0.00 +ATOM 566 HW1 SOL 189 7.350 3.350 1.820 1.00 0.00 +ATOM 567 HW2 SOL 189 7.130 2.930 0.260 1.00 0.00 +ATOM 568 OW SOL 190 3.860 16.430 18.040 1.00 0.00 +ATOM 569 HW1 SOL 190 4.240 15.500 17.980 1.00 0.00 +ATOM 570 HW2 SOL 190 4.330 16.930 18.760 1.00 0.00 +ATOM 571 OW SOL 191 7.970 5.160 6.310 1.00 0.00 +ATOM 572 HW1 SOL 191 7.610 5.180 5.380 1.00 0.00 +ATOM 573 HW2 SOL 191 8.950 5.390 6.300 1.00 0.00 +ATOM 574 OW SOL 192 5.180 8.050 3.180 1.00 0.00 +ATOM 575 HW1 SOL 192 5.960 8.240 3.770 1.00 0.00 +ATOM 576 HW2 SOL 192 4.450 8.710 3.360 1.00 0.00 +ATOM 577 OW SOL 193 5.320 4.040 11.630 1.00 0.00 +ATOM 578 HW1 SOL 193 4.760 4.430 10.900 1.00 0.00 +ATOM 579 HW2 SOL 193 5.190 4.560 12.470 1.00 0.00 +ATOM 580 OW SOL 194 9.180 3.220 8.030 1.00 0.00 +ATOM 581 HW1 SOL 194 8.530 3.670 7.420 1.00 0.00 +ATOM 582 HW2 SOL 194 8.850 3.280 8.970 1.00 0.00 +ATOM 583 OW SOL 195 6.250 16.200 9.630 1.00 0.00 +ATOM 584 HW1 SOL 195 6.060 17.150 9.900 1.00 0.00 +ATOM 585 HW2 SOL 195 5.660 15.580 10.150 1.00 0.00 +ATOM 586 OW SOL 196 14.720 3.750 7.690 1.00 0.00 +ATOM 587 HW1 SOL 196 15.690 3.660 7.900 1.00 0.00 +ATOM 588 HW2 SOL 196 14.590 4.500 7.050 1.00 0.00 +ATOM 589 OW SOL 197 8.040 18.930 0.160 1.00 0.00 +ATOM 590 HW1 SOL 197 7.940 18.030 -0.280 1.00 0.00 +ATOM 591 HW2 SOL 197 7.160 19.410 0.120 1.00 0.00 +ATOM 592 OW SOL 198 7.630 6.170 10.510 1.00 0.00 +ATOM 593 HW1 SOL 198 8.420 6.770 10.370 1.00 0.00 +ATOM 594 HW2 SOL 198 7.940 5.260 10.760 1.00 0.00 +ATOM 595 OW SOL 199 16.080 0.490 13.880 1.00 0.00 +ATOM 596 HW1 SOL 199 15.880 0.910 14.770 1.00 0.00 +ATOM 597 HW2 SOL 199 15.350 -0.140 13.630 1.00 0.00 +ATOM 598 OW SOL 200 16.050 10.440 7.050 1.00 0.00 +ATOM 599 HW1 SOL 200 15.090 10.250 6.840 1.00 0.00 +ATOM 600 HW2 SOL 200 16.300 11.330 6.680 1.00 0.00 +ATOM 601 OW SOL 201 5.100 4.680 4.240 1.00 0.00 +ATOM 602 HW1 SOL 201 4.570 5.360 4.760 1.00 0.00 +ATOM 603 HW2 SOL 201 5.260 5.020 3.320 1.00 0.00 +ATOM 604 OW SOL 202 16.610 5.860 7.050 1.00 0.00 +ATOM 605 HW1 SOL 202 17.090 5.260 6.410 1.00 0.00 +ATOM 606 HW2 SOL 202 17.120 5.900 7.910 1.00 0.00 +ATOM 607 OW SOL 203 3.000 8.680 0.620 1.00 0.00 +ATOM 608 HW1 SOL 203 3.400 9.030 1.470 1.00 0.00 +ATOM 609 HW2 SOL 203 2.160 8.180 0.830 1.00 0.00 +ATOM 610 OW SOL 204 16.610 10.290 14.430 1.00 0.00 +ATOM 611 HW1 SOL 204 17.340 10.970 14.460 1.00 0.00 +ATOM 612 HW2 SOL 204 16.800 9.620 13.700 1.00 0.00 +ATOM 613 OW SOL 205 9.800 1.580 17.190 1.00 0.00 +ATOM 614 HW1 SOL 205 9.470 2.390 16.700 1.00 0.00 +ATOM 615 HW2 SOL 205 9.120 1.310 17.880 1.00 0.00 +ATOM 616 OW SOL 206 18.380 0.930 15.570 1.00 0.00 +ATOM 617 HW1 SOL 206 17.890 1.800 15.550 1.00 0.00 +ATOM 618 HW2 SOL 206 18.970 0.900 16.380 1.00 0.00 +ATOM 619 OW SOL 207 11.390 5.050 9.560 1.00 0.00 +ATOM 620 HW1 SOL 207 11.260 4.060 9.490 1.00 0.00 +ATOM 621 HW2 SOL 207 12.210 5.230 10.110 1.00 0.00 +ATOM 622 OW SOL 208 12.910 7.710 13.290 1.00 0.00 +ATOM 623 HW1 SOL 208 12.800 6.820 12.830 1.00 0.00 +ATOM 624 HW2 SOL 208 12.040 7.980 13.700 1.00 0.00 +ATOM 625 OW SOL 209 10.910 1.030 11.220 1.00 0.00 +ATOM 626 HW1 SOL 209 11.680 1.600 11.520 1.00 0.00 +ATOM 627 HW2 SOL 209 10.880 1.010 10.220 1.00 0.00 +ATOM 628 OW SOL 210 14.420 10.650 17.890 1.00 0.00 +ATOM 629 HW1 SOL 210 13.820 10.260 18.590 1.00 0.00 +ATOM 630 HW2 SOL 210 14.530 11.630 18.060 1.00 0.00 +ATOM 631 OW SOL 211 8.290 17.880 5.620 1.00 0.00 +ATOM 632 HW1 SOL 211 8.610 18.830 5.690 1.00 0.00 +ATOM 633 HW2 SOL 211 7.940 17.580 6.500 1.00 0.00 +ATOM 634 OW SOL 212 1.340 15.380 5.440 1.00 0.00 +ATOM 635 HW1 SOL 212 2.310 15.190 5.590 1.00 0.00 +ATOM 636 HW2 SOL 212 1.220 15.820 4.550 1.00 0.00 +ATOM 637 OW SOL 213 1.240 1.480 13.290 1.00 0.00 +ATOM 638 HW1 SOL 213 2.120 1.370 13.760 1.00 0.00 +ATOM 639 HW2 SOL 213 0.500 1.320 13.940 1.00 0.00 +ATOM 640 OW SOL 214 12.890 16.650 2.540 1.00 0.00 +ATOM 641 HW1 SOL 214 13.280 16.550 1.620 1.00 0.00 +ATOM 642 HW2 SOL 214 13.030 15.810 3.060 1.00 0.00 +ATOM 643 OW SOL 215 12.840 2.690 15.130 1.00 0.00 +ATOM 644 HW1 SOL 215 12.270 3.350 15.620 1.00 0.00 +ATOM 645 HW2 SOL 215 12.520 1.760 15.320 1.00 0.00 +ATOM 646 OW SOL 216 1.780 18.470 4.460 1.00 0.00 +ATOM 647 HW1 SOL 216 1.560 18.090 3.560 1.00 0.00 +ATOM 648 HW2 SOL 216 2.760 18.680 4.500 1.00 0.00 +ATOM 649 OW SOL 217 18.060 18.720 12.240 1.00 0.00 +ATOM 650 HW1 SOL 217 17.550 18.920 13.080 1.00 0.00 +ATOM 651 HW2 SOL 217 18.590 19.530 11.980 1.00 0.00 +ATOM 652 OW SOL 218 10.390 9.700 2.370 1.00 0.00 +ATOM 653 HW1 SOL 218 10.400 8.980 3.070 1.00 0.00 +ATOM 654 HW2 SOL 218 9.720 10.400 2.630 1.00 0.00 +ATOM 655 OW SOL 219 5.600 0.860 8.640 1.00 0.00 +ATOM 656 HW1 SOL 219 5.590 0.430 9.540 1.00 0.00 +ATOM 657 HW2 SOL 219 4.900 1.580 8.600 1.00 0.00 +ATOM 658 OW SOL 220 7.910 10.060 12.060 1.00 0.00 +ATOM 659 HW1 SOL 220 8.840 9.730 11.900 1.00 0.00 +ATOM 660 HW2 SOL 220 7.440 9.450 12.690 1.00 0.00 +ATOM 661 OW SOL 221 9.040 11.720 3.400 1.00 0.00 +ATOM 662 HW1 SOL 221 9.210 11.440 4.350 1.00 0.00 +ATOM 663 HW2 SOL 221 9.480 12.600 3.240 1.00 0.00 +TER +ENDMDL diff --git a/tests/test_frame.py b/tests/test_frame.py index 8315607..a97afb4 100644 --- a/tests/test_frame.py +++ b/tests/test_frame.py @@ -36,15 +36,16 @@ def check_reference_topology(self, frame, skip_names=True): self.assertEqual('SOL', residue.name) self.assertEqual('OW', residue.atom(0).name) - def check_reference_frame(self, frame): + def check_reference_frame(self, frame, check_box: bool = True): self.check_reference_topology(frame) atom0_coords = np.array([[0.696, 1.330, 1.211]]) box_vectors = np.array([[1.89868, 1.89868, 1.89868]]) np.testing.assert_allclose(atom0_coords, frame.atom(0).coords) - np.testing.assert_allclose(box_vectors, frame.unitcell_lengths, - rtol=1e-4) # PDB files are f9.3 + if check_box: + np.testing.assert_allclose(box_vectors, frame.unitcell_lengths, + rtol=1e-4) # PDB files are f9.3 def check_reference_trajectory(self, frame): self.check_reference_topology(frame) @@ -101,6 +102,12 @@ def test_frame_read_pdb(self): self.check_reference_frame(frame) + def test_frame_read_pdb_nobox(self): + """Test reading a PDB with zero box volume.""" + frame = Frame(self.data_dir.joinpath('water-nobox.pdb')) + + self.check_reference_frame(frame, check_box=False) + def test_frame_read_zero_box(self): frame = Frame(self.data_dir.joinpath('polyethene.gro')) self.assertIsNone(frame.unitcell_lengths) From 149e92ba50e581e24f852c3b181c1e50fe731ae9 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 14 Aug 2021 21:50:36 +0100 Subject: [PATCH 223/251] style: fix minor linter complaints --- pycgtool/mapping.py | 3 +-- tests/test_frame.py | 2 +- 2 files changed, 2 insertions(+), 3 deletions(-) diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index 8d57b7e..506dcab 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -291,8 +291,7 @@ def _rename_atoms(self) -> None: try: mol_name = PDBTrajectoryFile._residueNameReplacements[mol_name] - atom_replacements = PDBTrajectoryFile._atomNameReplacements[ - mol_name] + atom_replacements = PDBTrajectoryFile._atomNameReplacements[mol_name] except KeyError: continue diff --git a/tests/test_frame.py b/tests/test_frame.py index a97afb4..8a98b0a 100644 --- a/tests/test_frame.py +++ b/tests/test_frame.py @@ -45,7 +45,7 @@ def check_reference_frame(self, frame, check_box: bool = True): np.testing.assert_allclose(atom0_coords, frame.atom(0).coords) if check_box: np.testing.assert_allclose(box_vectors, frame.unitcell_lengths, - rtol=1e-4) # PDB files are f9.3 + rtol=1e-4) # PDB files are f9.3 def check_reference_trajectory(self, frame): self.check_reference_topology(frame) From f4d68c581ea4797bc8b35e51dab489033777f389 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 14 Aug 2021 21:59:45 +0100 Subject: [PATCH 224/251] refactor: tidy PDB load checks --- pycgtool/frame.py | 24 +++++++++++++----------- 1 file changed, 13 insertions(+), 11 deletions(-) diff --git a/pycgtool/frame.py b/pycgtool/frame.py index 55fc5f4..b675e2f 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -34,18 +34,20 @@ def __init__(self, msg=None): super(NonMatchingSystemError, self).__init__(msg) -def try_load_traj(filepath: PathLike, **kwargs) -> mdtraj.Trajectory: +def load_traj(filepath: PathLike, **kwargs) -> mdtraj.Trajectory: """Load a trajectory, if a PDB fails with zero box volume disable volume check and try again.""" filepath = pathlib.Path(filepath) - try: - return mdtraj.load(str(filepath), **kwargs) + if filepath.suffix.lower() == '.pdb': + # PDBs have a couple of things that can go wrong - we handle these here... + kwargs.pop('top', None) # Can't specify a topology for `load_pdb` - except FloatingPointError: - # PDB file loading checks density using the simulation box - # This can fail if the box volume is zero - if filepath.suffix.lower() == '.pdb': - kwargs.pop('top', None) # Can't specify a topology for `load_pdb` + try: + return mdtraj.load_pdb(str(filepath), **kwargs) + + except FloatingPointError: + # PDB file loading checks density using the simulation box + # This can fail if the box volume is zero trajectory = mdtraj.load_pdb(str(filepath), no_boxchk=True, **kwargs) logger.warning( 'Unitcell has zero volume - periodic boundaries will not be accounted for. ' @@ -54,7 +56,7 @@ def try_load_traj(filepath: PathLike, **kwargs) -> mdtraj.Trajectory: return trajectory - raise + return mdtraj.load(str(filepath), **kwargs) class Frame: @@ -74,14 +76,14 @@ def __init__(self, if topology_file is not None: try: logging.info('Loading topology file') - self._trajectory = try_load_traj(topology_file) + self._trajectory = load_traj(topology_file) self._topology = self._trajectory.topology logging.info('Finished loading topology file') if trajectory_file is not None: try: logging.info('Loading trajectory file - this may take a while') - self._trajectory = try_load_traj(trajectory_file, top=self._topology) + self._trajectory = load_traj(trajectory_file, top=self._topology) self._trajectory = self._slice_trajectory(frame_start, frame_end) logging.info( 'Finished loading trajectory file - loaded %d frames', From d835dff8503055489068d6a21b02f1de5b7570fe Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 14 Aug 2021 22:02:13 +0100 Subject: [PATCH 225/251] build: disallow mdtraj version 1.9.6 A bugfix in this version introduced another bug which prevented reading GRO files with non-standard residue names --- poetry.lock | 2 +- pyproject.toml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/poetry.lock b/poetry.lock index 83b81f6..7e59ca5 100644 --- a/poetry.lock +++ b/poetry.lock @@ -1030,7 +1030,7 @@ docs = ["Sphinx", "sphinx-autoapi", "sphinx-rtd-theme", "myst-parser"] [metadata] lock-version = "1.1" python-versions = "^3.6" -content-hash = "c5d9c3b58fa8b5eba2a06b73e25cb08fdeccb866cb95b2280dde281a1d831de7" +content-hash = "6ae1d63995f0075522493c6bfc1ed82b3cbeaa9d514066e0df712ce98e7cbeeb" [metadata.files] alabaster = [ diff --git a/pyproject.toml b/pyproject.toml index 8a6ee0b..ef15c9b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -34,7 +34,7 @@ numpy = [ ] cython = "^0.29.21" astunparse = "1.6.2" # See https://github.com/mdtraj/mdtraj/issues/1613 -mdtraj = "^1.9.5" +mdtraj = "^1.9.5, !=1.9.6" rich = "^9.2.0" mdplus = { version = "^0.0.5", optional = true } From c6798f09f4fa3855d9d8aae2d809a55ab903d3e7 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 14 Aug 2021 22:27:42 +0100 Subject: [PATCH 226/251] chore: bump version number --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index ef15c9b..ba9597c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [tool.poetry] name = "pycgtool" -version = "2.0.0-beta.2" +version = "2.0.0-beta.3" description = "Generate coarse-grained molecular dynamics models from atomistic trajectories." authors = ["James Graham "] license = "GPL-3.0-only" From 15a22e8c64b8cbea44623dd246fdfb3c5e5fe606 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 14 Aug 2021 22:28:27 +0100 Subject: [PATCH 227/251] chore(release): 2.0.0-beta.3 --- CHANGELOG.md | 12 ++++++++++++ 1 file changed, 12 insertions(+) create mode 100644 CHANGELOG.md diff --git a/CHANGELOG.md b/CHANGELOG.md new file mode 100644 index 0000000..b744faf --- /dev/null +++ b/CHANGELOG.md @@ -0,0 +1,12 @@ +# Changelog + +All notable changes to this project will be documented in this file. See [standard-version](https://github.com/conventional-changelog/standard-version) for commit guidelines. + +## [2.0.0-beta.3](https://github.com/jag1g13/pycgtool/compare/v2.0.0-beta.2...v2.0.0-beta.3) (2021-08-14) + + +### Bug Fixes + +* avoid bond calc and traj output when no atoms ([ba0e5ab](https://github.com/jag1g13/pycgtool/commit/ba0e5ab1339f1f2821a0edb08a5b7f661c9ac29f)), closes [#51](https://github.com/jag1g13/pycgtool/issues/51) +* catch zero volume PDB box and warn ([61a5b80](https://github.com/jag1g13/pycgtool/commit/61a5b809e0cd4dffaf3e2e2bbe2ab74fcc0488aa)) +* handle empty output frames correctly ([3d4b9ad](https://github.com/jag1g13/pycgtool/commit/3d4b9adccce32c95d4114c994133d3db6efd1556)), closes [#51](https://github.com/jag1g13/pycgtool/issues/51) From 8a1f6fa21713c99bd982e5c605f390740f13fe33 Mon Sep 17 00:00:00 2001 From: James Graham Date: Tue, 24 Aug 2021 21:00:38 +0100 Subject: [PATCH 228/251] ci: add CodeQL checks with default template --- .github/workflows/codeql-analysis.yml | 71 +++++++++++++++++++++++++++ 1 file changed, 71 insertions(+) create mode 100644 .github/workflows/codeql-analysis.yml diff --git a/.github/workflows/codeql-analysis.yml b/.github/workflows/codeql-analysis.yml new file mode 100644 index 0000000..d81a00d --- /dev/null +++ b/.github/workflows/codeql-analysis.yml @@ -0,0 +1,71 @@ +# For most projects, this workflow file will not need changing; you simply need +# to commit it to your repository. +# +# You may wish to alter this file to override the set of languages analyzed, +# or to provide custom queries or build logic. +# +# ******** NOTE ******** +# We have attempted to detect the languages in your repository. Please check +# the `language` matrix defined below to confirm you have the correct set of +# supported CodeQL languages. +# +name: "CodeQL" + +on: + push: + branches: [ master, dev ] + pull_request: + # The branches below must be a subset of the branches above + branches: [ master, dev ] + schedule: + - cron: '0 22 * * 4' + +jobs: + analyze: + name: Analyze + runs-on: ubuntu-latest + permissions: + actions: read + contents: read + security-events: write + + strategy: + fail-fast: false + matrix: + language: [ 'python' ] + # CodeQL supports [ 'cpp', 'csharp', 'go', 'java', 'javascript', 'python' ] + # Learn more: + # https://docs.github.com/en/free-pro-team@latest/github/finding-security-vulnerabilities-and-errors-in-your-code/configuring-code-scanning#changing-the-languages-that-are-analyzed + + steps: + - name: Checkout repository + uses: actions/checkout@v2 + + # Initializes the CodeQL tools for scanning. + - name: Initialize CodeQL + uses: github/codeql-action/init@v1 + with: + languages: ${{ matrix.language }} + # If you wish to specify custom queries, you can do so here or in a config file. + # By default, queries listed here will override any specified in a config file. + # Prefix the list here with "+" to use these queries and those in the config file. + # queries: ./path/to/local/query, your-org/your-repo/queries@main + + # Autobuild attempts to build any compiled languages (C/C++, C#, or Java). + # If this step fails, then you should remove it and run the build manually (see below) + - name: Autobuild + uses: github/codeql-action/autobuild@v1 + + # ℹ️ Command-line programs to run using the OS shell. + # 📚 https://git.io/JvXDl + + # ✏️ If the Autobuild fails above, remove it and uncomment the following three lines + # and modify them (or add more) to build your code if your project + # uses a compiled language + + #- run: | + # make bootstrap + # make release + + - name: Perform CodeQL Analysis + uses: github/codeql-action/analyze@v1 From a0a61f2dd2ae38d63b6de5a516f324865e93fe04 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 8 Oct 2021 18:25:31 +0100 Subject: [PATCH 229/251] fix: use correct reference coordinate for virtual bead calc --- pycgtool/mapping.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index 506dcab..03fd2ab 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -417,7 +417,7 @@ def apply(self, frame: Frame, cg_frame: typing.Optional[Frame] = None): coords = np.array( [cg_res.atom(atom).coords for atom in bmap], dtype=np.float32) - bead.coords = calc_coords_weight(ref_coords, coords, + bead.coords = calc_coords_weight(coords[0], coords, bmap.weights, unitcell_lengths) From 95037df82119e66ae0f07c58af7a187ac4143349 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 8 Oct 2021 18:32:34 +0100 Subject: [PATCH 230/251] test: add test for using duplicate atoms for weighting --- tests/test_mapping.py | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) diff --git a/tests/test_mapping.py b/tests/test_mapping.py index 90489be..b8d2d93 100644 --- a/tests/test_mapping.py +++ b/tests/test_mapping.py @@ -95,6 +95,22 @@ def test_mapping_apply(self): self.assertTrue(filecmp.cmp(self.data_dir.joinpath('water-cg.gro'), "water-cg.gro")) os.remove("water-cg.gro") + def test_mapping_duplicate_atom_weight(self): + """Test that an atom can be duplicated in a bead specification to act as a weighting.""" + frame = Frame(self.data_dir.joinpath('water.gro')) + + mapping = Mapping(self.data_dir.joinpath('water.map'), DummyOptions) + cg_frame = mapping.apply(frame) + + np.testing.assert_allclose(np.array([[0.716, 1.300, 1.198]]), + cg_frame.residue(0).atom(0).coords, atol=0.0005) + + mapping = Mapping(self.data_dir.joinpath('water_double_weight.map'), DummyOptions) + cg_frame = mapping.apply(frame) + + np.testing.assert_allclose(np.array([[0.720, 1.294, 1.195]]), + cg_frame.residue(0).atom(0).coords, atol=0.0005) + def test_mapping_charges(self): mapping = Mapping(self.data_dir.joinpath('dppc.map'), DummyOptions) self.assertEqual(1, mapping["DPPC"][0].charge) From db0be763bab6f629706597da1cb43d4ce3ff0914 Mon Sep 17 00:00:00 2001 From: James Graham Date: Fri, 8 Oct 2021 19:19:58 +0100 Subject: [PATCH 231/251] fix(tests): add missing mapping test file --- tests/data/water_double_weight.map | 2 ++ 1 file changed, 2 insertions(+) create mode 100644 tests/data/water_double_weight.map diff --git a/tests/data/water_double_weight.map b/tests/data/water_double_weight.map new file mode 100644 index 0000000..d147162 --- /dev/null +++ b/tests/data/water_double_weight.map @@ -0,0 +1,2 @@ +[SOL] +W P4 OW HW1 HW1 HW2 HW2 From 654bfff4e6f2a7f102ef58006bbf08198fa1aa62 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 9 Oct 2021 15:31:07 +0100 Subject: [PATCH 232/251] refactor: clean up file backup function --- pycgtool/util.py | 32 ++++++++-------- tests/test_util.py | 96 ++++++++++++++++++++++++++++++++++++---------- 2 files changed, 92 insertions(+), 36 deletions(-) diff --git a/pycgtool/util.py b/pycgtool/util.py index c3a0c0e..1e22ce3 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -14,6 +14,8 @@ logger = logging.getLogger(__name__) +PathLike = typing.Union[pathlib.Path, str] + class EmptyIterableError(ValueError): pass @@ -125,27 +127,27 @@ def dir_up(name, n=1): return name -def backup_file(name): +def backup_file(path: PathLike) -> pathlib.Path: """ Backup a file using the GROMACS backup naming scheme. name -> #name.x# - :param name: File to backup + :param path: Path to file to backup :return: New name of file after backup """ - if not os.path.exists(name): - return None - - directory, basename = os.path.split(name) - for i in itertools.count(1): - new_base = "#{0}.{1}#".format(basename, i) - new_name = os.path.join(directory, new_base) - if not os.path.exists(new_name): - break - - os.rename(name, new_name) - logger.warning('Existing file %s backed up as %s', name, new_name) - return new_name + path = pathlib.Path(path) + new_path = path + counter = 1 + + while new_path.exists(): + new_path = path.parent.joinpath(f'#{path.name}.{counter}#') + counter += 1 + + if new_path != path: + path.rename(new_path) + logger.warning('Existing file %s backed up as %s', path.name, new_path.name) + + return new_path def sliding(vals: typing.Iterable): diff --git a/tests/test_util.py b/tests/test_util.py index e27be06..76fc44b 100644 --- a/tests/test_util.py +++ b/tests/test_util.py @@ -45,26 +45,81 @@ def test_dir_up(self): self.assertEqual(os.path.dirname(os.path.dirname(path)), dir_up(path, 2)) def test_backup_file(self): - try: - os.remove("testfile") - os.remove("#testfile.1#") - os.remove("#testfile.2#") - except OSError: - pass - - logging.disable(logging.WARNING) - open("testfile", "a").close() - self.assertEqual("#testfile.1#", backup_file("testfile")) - open("testfile", "a").close() - self.assertTrue(os.path.exists("#testfile.1#")) - self.assertEqual("#testfile.2#", backup_file("testfile")) - open("testfile", "a").close() - self.assertTrue(os.path.exists("#testfile.2#")) - logging.disable(logging.NOTSET) - - os.remove("testfile") - os.remove("#testfile.1#") - os.remove("#testfile.2#") + with tempfile.TemporaryDirectory() as t: + tmp_dir = pathlib.Path(t) + + paths = [ + tmp_dir.joinpath('testfile'), + tmp_dir.joinpath('#testfile.1#'), + tmp_dir.joinpath('#testfile.2#'), + ] + path = paths[0] + + logging.disable(logging.WARNING) + + path.touch() + self.assertTrue(path.exists()) + + # Backup file with no existing backups + new_path = backup_file(path) + + self.assertEqual(paths[1], new_path) + self.assertFalse(path.exists()) + self.assertTrue(paths[1].exists()) + + path.touch() + self.assertTrue(path.exists()) + + # Backup file that already has a backup + new_path = backup_file(path) + + self.assertEqual(paths[2], new_path) + self.assertFalse(path.exists()) + self.assertTrue(paths[1].exists()) + self.assertTrue(paths[2].exists()) + + logging.disable(logging.NOTSET) + + def test_backup_directory(self): + with tempfile.TemporaryDirectory() as t: + tmp_dir = pathlib.Path(t) + + paths = [ + tmp_dir.joinpath('testfile'), + tmp_dir.joinpath('#testfile.1#'), + tmp_dir.joinpath('#testfile.2#'), + ] + path = paths[0] + + logging.disable(logging.WARNING) + + path.mkdir() + self.assertTrue(path.exists()) + self.assertTrue(path.is_dir()) + + # Backup directory with no existing backups + new_path = backup_file(path) + + self.assertEqual(paths[1], new_path) + self.assertFalse(path.exists()) + self.assertTrue(paths[1].exists()) + self.assertTrue(paths[1].is_dir()) + + path.mkdir() + self.assertTrue(path.exists()) + self.assertTrue(path.is_dir()) + + # Backup directory that already has a backup + new_path = backup_file(path) + + self.assertEqual(paths[2], new_path) + self.assertFalse(path.exists()) + self.assertTrue(paths[1].exists()) + self.assertTrue(paths[1].is_dir()) + self.assertTrue(paths[2].exists()) + self.assertTrue(paths[2].is_dir()) + + logging.disable(logging.NOTSET) def test_sliding(self): test_list = [0, 1, 2, 3, 4] @@ -136,7 +191,6 @@ def test_circular_variance(self): self.assertAlmostEqual(circular_variance(values), test_var, delta=test_var / 500.) -# TODO test backing up class UtilFileWriteLinesTest(unittest.TestCase): def setUp(self): self.test_dir = tempfile.mkdtemp() From c4694e811201c7538819757bc52ea21ecd9f196f Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 9 Oct 2021 15:31:39 +0100 Subject: [PATCH 233/251] fix: create output directory if it doesn't exist --- pycgtool/__main__.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index ce7ccfb..1ebc0cf 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -54,8 +54,12 @@ def __init__(self, config): self.out_frame.save(self.get_output_filepath('xtc')) def get_output_filepath(self, ext: PathLike) -> pathlib.Path: - """Get file path for an output file by extension.""" + """Get file path for an output file by extension. + + Creates the output directory if missing. + """ out_dir = pathlib.Path(self.config.out_dir) + out_dir.mkdir(parents=True, exist_ok=True) return out_dir.joinpath(self.config.output_name + '.' + ext) def apply_mapping(self, in_frame: Frame) -> typing.Tuple[Mapping, Frame]: From 626cc3a839a21699ac4c28eab55f385c6a199327 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 9 Oct 2021 15:32:15 +0100 Subject: [PATCH 234/251] fix: backup frame and forcefield output files --- pycgtool/forcefield.py | 58 +++++++++++++++++++++++++----------------- pycgtool/frame.py | 4 +++ 2 files changed, 38 insertions(+), 24 deletions(-) diff --git a/pycgtool/forcefield.py b/pycgtool/forcefield.py index 18b3306..16bfa28 100644 --- a/pycgtool/forcefield.py +++ b/pycgtool/forcefield.py @@ -5,48 +5,58 @@ import os import pathlib import shutil +import typing from .parsers import CFG -from .util import dir_up, any_starts_with, file_write_lines +from .util import any_starts_with, file_write_lines + +PathLike = typing.Union[pathlib.Path, str] + + +def copy_files(src_dir: pathlib.Path, dest_dir: pathlib.Path, files: typing.Iterable[str]) -> None: + """Copy files from one directory to another.""" + for f in files: + src_path = src_dir.joinpath(f) + dest_path = dest_dir.joinpath(f) + shutil.copyfile(str(src_path), str(dest_path)) class ForceField: """ Class used to output a GROMACS .ff forcefield """ - def __init__(self, name, dir_path=pathlib.Path('.')): + def __init__(self, name: str, dir_path: PathLike = pathlib.Path('.')): """ Open a named forcefield directory. If it does not exist it is created. :param str name: Forcefield name to open/create """ - self.dirname = dir_path.joinpath("ff{0}.ff".format(name)) - os.makedirs(self.dirname, exist_ok=True) + self.directory = pathlib.Path(dir_path).joinpath(f'ff{name}.ff') + self.directory.mkdir(parents=True, exist_ok=True) - with open(os.path.join(self.dirname, "forcefield.itp"), "w") as itp: - print("#define _FF_PYCGTOOL_{0}".format(name), file=itp) + with open(self.directory.joinpath('forcefield.itp'), 'w') as itp: + print(f'#define _FF_PYCGTOOL_{name}', file=itp) print('#include "martini_v2.2.itp"', file=itp) - data_dir = os.path.join(dir_up(os.path.realpath(__file__), 2), "data") - # Copy main MARTINI itp - martini_itp = os.path.join(data_dir, "martini_v2.2.itp") - shutil.copyfile(martini_itp, os.path.join(self.dirname, "martini_v2.2.itp")) - # Copy water models - shutil.copyfile(os.path.join(data_dir, "watermodels.dat"), - os.path.join(self.dirname, "watermodels.dat")) - shutil.copyfile(os.path.join(data_dir, "w.itp"), - os.path.join(self.dirname, "w.itp")) + data_dir = pathlib.Path(__file__).parents[1].joinpath('data') + + # Copy MARTINI files + copy_files(data_dir, self.directory, [ + 'martini_v2.2.itp', + 'watermodels.dat', + 'w.itp', + ]) # Create atomtypes.atp required for correct masses with pdb2gmx - atomtypes_atp = os.path.join(self.dirname, "atomtypes.atp") - with CFG(martini_itp) as itp, open(atomtypes_atp, 'w') as atomtypes: - for toks in itp["atomtypes"]: - print(" ".join(toks), file=atomtypes) + atomtypes_atp = os.path.join(self.directory, 'atomtypes.atp') + with CFG(data_dir.joinpath('martini_v2.2.itp')) as itp, open(atomtypes_atp, 'w') as atomtypes: + for toks in itp['atomtypes']: + print(' '.join(toks), file=atomtypes) - with open(os.path.join(self.dirname, "forcefield.doc"), "w") as doc: - print("PyCGTOOL produced MARTINI force field - {0}".format(name), file=doc) + with open(self.directory.joinpath('forcefield.doc'), 'w') as doc: + print(f'PyCGTOOL produced MARTINI force field - {name}', file=doc) - def write(self, filename, mapping, bonds): + def write(self, filename: str, mapping, bonds): """ Write RTP and R2B files for this forcefield. @@ -55,10 +65,10 @@ def write(self, filename, mapping, bonds): :param Iterable[Bond] bonds: CG Bonds object """ lines, nterms, cterms = ForceField.write_rtp(mapping, bonds) - file_write_lines(os.path.join(self.dirname, filename + ".rtp"), lines) + file_write_lines(self.directory.joinpath(f'{filename}.rtp'), lines) lines = ForceField.write_r2b(nterms, cterms) - file_write_lines(os.path.join(self.dirname, filename + ".r2b"), lines) + file_write_lines(self.directory.joinpath(f'{filename}.r2b'), lines) @staticmethod def bond_section(bonds, section_header, multiplicity=None): diff --git a/pycgtool/frame.py b/pycgtool/frame.py index b675e2f..1a58311 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -11,6 +11,8 @@ import mdtraj import numpy as np +from . import util + logger = logging.getLogger(__name__) np.seterr(all="raise") @@ -223,11 +225,13 @@ def save(self, """Write trajctory to file. :param filename: Name of output file + :param frame_number: Which trajectory frame to save - defaults to all """ traj = self._trajectory if frame_number is not None: traj = traj.slice(frame_number) + util.backup_file(filename) traj.save(str(filename), **kwargs) def build_trajectory(self) -> None: From a9fdae85d5f9d2bff9dcfd4fe0fbc8a683dbe773 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 9 Oct 2021 16:03:46 +0100 Subject: [PATCH 235/251] fix: add data files to installable package This allows forcefield directories to be produced using the installed version of PyCGTOOL --- {data => pycgtool/data}/martini_v2.2.itp | 0 {data => pycgtool/data}/w.itp | 0 {data => pycgtool/data}/water.gro | 0 {data => pycgtool/data}/watermodels.dat | 0 pycgtool/forcefield.py | 2 +- 5 files changed, 1 insertion(+), 1 deletion(-) rename {data => pycgtool/data}/martini_v2.2.itp (100%) rename {data => pycgtool/data}/w.itp (100%) rename {data => pycgtool/data}/water.gro (100%) rename {data => pycgtool/data}/watermodels.dat (100%) diff --git a/data/martini_v2.2.itp b/pycgtool/data/martini_v2.2.itp similarity index 100% rename from data/martini_v2.2.itp rename to pycgtool/data/martini_v2.2.itp diff --git a/data/w.itp b/pycgtool/data/w.itp similarity index 100% rename from data/w.itp rename to pycgtool/data/w.itp diff --git a/data/water.gro b/pycgtool/data/water.gro similarity index 100% rename from data/water.gro rename to pycgtool/data/water.gro diff --git a/data/watermodels.dat b/pycgtool/data/watermodels.dat similarity index 100% rename from data/watermodels.dat rename to pycgtool/data/watermodels.dat diff --git a/pycgtool/forcefield.py b/pycgtool/forcefield.py index 16bfa28..89f2090 100644 --- a/pycgtool/forcefield.py +++ b/pycgtool/forcefield.py @@ -38,7 +38,7 @@ def __init__(self, name: str, dir_path: PathLike = pathlib.Path('.')): print(f'#define _FF_PYCGTOOL_{name}', file=itp) print('#include "martini_v2.2.itp"', file=itp) - data_dir = pathlib.Path(__file__).parents[1].joinpath('data') + data_dir = pathlib.Path(__file__).parent.joinpath('data') # Copy MARTINI files copy_files(data_dir, self.directory, [ From 19b40540b0254c47d7a70eef12c2200bb96a4b9d Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 9 Oct 2021 16:21:06 +0100 Subject: [PATCH 236/251] fix: backup forcefield directories instead of overwrite --- pycgtool/forcefield.py | 3 ++- tests/test_forcefield.py | 22 ++++++++++++++-------- 2 files changed, 16 insertions(+), 9 deletions(-) diff --git a/pycgtool/forcefield.py b/pycgtool/forcefield.py index 89f2090..be34b57 100644 --- a/pycgtool/forcefield.py +++ b/pycgtool/forcefield.py @@ -8,7 +8,7 @@ import typing from .parsers import CFG -from .util import any_starts_with, file_write_lines +from .util import any_starts_with, backup_file, file_write_lines PathLike = typing.Union[pathlib.Path, str] @@ -32,6 +32,7 @@ def __init__(self, name: str, dir_path: PathLike = pathlib.Path('.')): :param str name: Forcefield name to open/create """ self.directory = pathlib.Path(dir_path).joinpath(f'ff{name}.ff') + backup_file(self.directory) self.directory.mkdir(parents=True, exist_ok=True) with open(self.directory.joinpath('forcefield.itp'), 'w') as itp: diff --git a/tests/test_forcefield.py b/tests/test_forcefield.py index 05aee8a..57d5ed8 100644 --- a/tests/test_forcefield.py +++ b/tests/test_forcefield.py @@ -1,6 +1,7 @@ -import unittest -import os import collections +import pathlib +import tempfile +import unittest from pycgtool.forcefield import ForceField @@ -57,13 +58,18 @@ def setUp(self): self.bondset = DummyBondSet(self.bonds, "Dummy") def test_create(self): - name = "test" - dirname = "fftest.ff" + with tempfile.TemporaryDirectory() as t: + tmp_dir = pathlib.Path(t) + + name = "test" + ff_dir = tmp_dir.joinpath('fftest.ff') + + ForceField(name, dir_path=tmp_dir) + self.assertTrue(ff_dir.exists()) + self.assertTrue(ff_dir.is_dir()) - ForceField(name) - self.assertTrue(os.path.exists(dirname)) - self.assertTrue(os.path.isdir(dirname)) - ForceField(name) + # Makes a backup of the existing ff and replaces it + ForceField(name, dir_path=tmp_dir) def test_bond_section(self): expected = [ From 015017243e45d2487c31685a2690fcbf02b22052 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 9 Oct 2021 16:33:17 +0100 Subject: [PATCH 237/251] chore(release): 2.0.0-beta.4 --- CHANGELOG.md | 11 +++++++++++ pyproject.toml | 2 +- 2 files changed, 12 insertions(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index b744faf..7848d6b 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -2,6 +2,17 @@ All notable changes to this project will be documented in this file. See [standard-version](https://github.com/conventional-changelog/standard-version) for commit guidelines. +## [2.0.0-beta.4](https://github.com/jag1g13/pycgtool/compare/v2.0.0-beta.3...v2.0.0-beta.4) (2021-10-09) + + +### Bug Fixes + +* add data files to installable package ([a9fdae8](https://github.com/jag1g13/pycgtool/commit/a9fdae85d5f9d2bff9dcfd4fe0fbc8a683dbe773)) +* backup forcefield directories instead of overwrite ([19b4054](https://github.com/jag1g13/pycgtool/commit/19b40540b0254c47d7a70eef12c2200bb96a4b9d)) +* backup frame and forcefield output files ([626cc3a](https://github.com/jag1g13/pycgtool/commit/626cc3a839a21699ac4c28eab55f385c6a199327)) +* create output directory if it doesn't exist ([c4694e8](https://github.com/jag1g13/pycgtool/commit/c4694e811201c7538819757bc52ea21ecd9f196f)) +* use correct reference coordinate for virtual bead calc ([a0a61f2](https://github.com/jag1g13/pycgtool/commit/a0a61f2dd2ae38d63b6de5a516f324865e93fe04)) + ## [2.0.0-beta.3](https://github.com/jag1g13/pycgtool/compare/v2.0.0-beta.2...v2.0.0-beta.3) (2021-08-14) diff --git a/pyproject.toml b/pyproject.toml index ba9597c..a95a9be 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [tool.poetry] name = "pycgtool" -version = "2.0.0-beta.3" +version = "2.0.0-beta.4" description = "Generate coarse-grained molecular dynamics models from atomistic trajectories." authors = ["James Graham "] license = "GPL-3.0-only" From 7c647b2ceb168bc7d9788062897a770b9a6eda72 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 9 Oct 2021 16:56:20 +0100 Subject: [PATCH 238/251] build: prevent release body text being overwritten during publish --- .github/workflows/publish.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/publish.yml b/.github/workflows/publish.yml index 018c0ae..8399d25 100644 --- a/.github/workflows/publish.yml +++ b/.github/workflows/publish.yml @@ -57,4 +57,5 @@ jobs: with: allowUpdates: true artifacts: dist/pycgtool-${{ matrix.os }} + omitBodyDuringUpdate: true token: ${{ secrets.GITHUB_TOKEN }} From 6402a4aee61b074d85fb1f4601738b6e719c8667 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 13 Nov 2021 16:36:24 +0000 Subject: [PATCH 239/251] refactor: replace float('inf') with math.inf --- pycgtool/bondset.py | 2 +- tests/test_bondset.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index 05a9148..448b7ed 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -82,7 +82,7 @@ def boltzmann_invert(self, temp: float = 310) -> None: except FloatingPointError: # Happens when variance is 0, i.e. we only have one value - self.fconst = float("inf") + self.fconst = math.inf def __repr__(self) -> str: try: diff --git a/tests/test_bondset.py b/tests/test_bondset.py index 16f2b02..e98f742 100644 --- a/tests/test_bondset.py +++ b/tests/test_bondset.py @@ -173,7 +173,7 @@ def test_bondset_pbc(self): for bond in bondset.get_bond_lengths('ETH', True): self.assertAlmostEqual(1., bond.eqm) - self.assertEqual(float('inf'), bond.fconst) + self.assertEqual(math.inf, bond.fconst) def test_full_itp_sugar(self): measure = BondSet(self.data_dir.joinpath('sugar.bnd'), DummyOptions) From 7f792aa18765b41ecc9b43236a85dc64d87b6eac Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 13 Nov 2021 18:51:00 +0000 Subject: [PATCH 240/251] refactor: avoid cast to np.ndarray if possible in Boltzmann Inversion --- pycgtool/bondset.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index 448b7ed..4910b7d 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -62,10 +62,12 @@ def boltzmann_invert(self, temp: float = 310) -> None: :param temp: Temperature at which the simulation was performed """ if len(self.values) == 0: - raise ValueError("No bonds were measured between atoms {0}".format( + raise ValueError("No bonds were measured between beads {0}".format( self.atoms)) - values = np.array(self.values) + values = self.values + if not isinstance(self.values, np.ndarray): + values = np.array(self.values) with np.errstate(divide="raise"): self.eqm = self._func_form.eqm(values, temp) From ef5a97750dde27d48f83dc0f8472b4cc88f645aa Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 13 Nov 2021 18:55:36 +0000 Subject: [PATCH 241/251] fix: skip NaNs in bond sample output --- pycgtool/util.py | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/pycgtool/util.py b/pycgtool/util.py index 1e22ce3..67f14f2 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -99,14 +99,18 @@ def append_if_not_in(lst, item): return ret -def transpose_and_sample(sequence, n=None): - """ - Transpose a sequence of lists and sample to provide target number of rows. +def transpose_and_sample(sequence: typing.Iterable, n: typing.Optional[int] = None) -> typing.List: + """Transpose a sequence of lists and sample to provide target number of rows. + + Skip rows containing non-finite numbers (e.g. NaN). :param sequence: 2d sequence object to transpose :param n: Number of samples to take """ - rows = list(zip(*sequence)) + def no_nans(row): + return np.isfinite(row).all() + + rows = list(filter(no_nans, zip(*sequence))) if n is not None and len(rows) > n: rows = random.sample(rows, n) From 222b063aef91f20a96357b5a92be1bf28432701c Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 13 Nov 2021 19:00:28 +0000 Subject: [PATCH 242/251] style: reformat util.py with longer line length --- pycgtool/util.py | 52 ++++++++++++++++++++---------------------------- 1 file changed, 22 insertions(+), 30 deletions(-) diff --git a/pycgtool/util.py b/pycgtool/util.py index 67f14f2..c308ca9 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -75,6 +75,7 @@ def append_if_not_in(lst, item): for pair2 in pairs: if node2 == pair2[0] and pair2[1] not in chain: append_if_not_in(ret, spare + (node1, node2, pair2[1])) + elif node2 == pair2[1] and pair2[0] not in chain: append_if_not_in(ret, spare + (node1, node2, pair2[0])) @@ -82,14 +83,12 @@ def append_if_not_in(lst, item): # Support GROMACS RTP + to link to next residue if node2.startswith("+"): for pair2 in pairs: - if node2.strip("+") == pair2[ - 0] and "+" + pair2[1] not in chain: - append_if_not_in( - ret, spare + (node1, node2, "+" + pair2[1])) - elif node2.strip("+") == pair2[ - 1] and "+" + pair2[0] not in chain: - append_if_not_in( - ret, spare + (node1, node2, "+" + pair2[0])) + if node2.strip("+") == pair2[0] and "+" + pair2[1] not in chain: + append_if_not_in(ret, spare + (node1, node2, "+" + pair2[1])) + + elif node2.strip("+") == pair2[1] and "+" + pair2[0] not in chain: + append_if_not_in(ret, spare + (node1, node2, "+" + pair2[0])) + except AttributeError: pass @@ -177,10 +176,7 @@ def sliding(vals: typing.Iterable): yield (prev, current, None) -def cmp_file_whitespace_float(ref_filename, - test_filename, - rtol=0.01, - verbose=False): +def cmp_file_whitespace_float(ref_filename, test_filename, rtol=0.01, verbose=False): """ Compare two files ignoring spacing on a line and using a tolerance on floats @@ -197,10 +193,7 @@ def cmp_file_whitespace_float(ref_filename, ref_lines = ref.readlines() test_lines = test.readlines() - return cmp_whitespace_float(ref_lines, - test_lines, - rtol=rtol, - verbose=verbose) + return cmp_whitespace_float(ref_lines, test_lines, rtol=rtol, verbose=verbose) def number_or_string(string: str) -> typing.Union[float, int, str]: @@ -228,8 +221,7 @@ def cmp_whitespace_float(ref_lines, test_lines, rtol=0.01, verbose=False): :return: True if all lines are the same, else False """ diff_lines = [] - for i, (ref_line, test_line) in enumerate( - itertools.zip_longest(ref_lines, test_lines)): + for i, (ref_line, test_line) in enumerate(itertools.zip_longest(ref_lines, test_lines)): # Shortcut trivial comparisons if ref_line is None or test_line is None: diff_lines.append((i, ref_line, test_line)) @@ -242,9 +234,8 @@ def cmp_whitespace_float(ref_lines, test_lines, rtol=0.01, verbose=False): test_toks = test_line.split() # Check for float comparison of tokens on line - for ref_tok, test_tok in itertools.zip_longest( - map(number_or_string, ref_toks), - map(number_or_string, test_toks)): + for ref_tok, test_tok in itertools.zip_longest(map(number_or_string, ref_toks), + map(number_or_string, test_toks)): if ref_tok != test_tok: try: if abs(ref_tok - test_tok) > abs(ref_tok) * rtol: @@ -296,9 +287,8 @@ def any_starts_with(iterable: typing.Iterable, char: str) -> bool: def load_optional_topology( - trajfile: typing.Union[str, pathlib.Path], - topfile: typing.Optional[typing.Union[str, pathlib.Path]] = None -) -> mdtraj.Trajectory: + trajfile: typing.Union[str, pathlib.Path], + topfile: typing.Optional[typing.Union[str, pathlib.Path]] = None) -> mdtraj.Trajectory: """Load an MDTraj trajectory with or without a separate topology file. :param trajfile: Trajectory file @@ -311,10 +301,9 @@ def load_optional_topology( return mdtraj.load(str(trajfile), top=str(topfile)) -def compare_trajectories( - *trajectory_files: typing.Union[str, pathlib.Path], - topology_file: typing.Optional[typing.Union[str, pathlib.Path]] = None, - rtol: float = 0.001) -> bool: +def compare_trajectories(*trajectory_files: typing.Union[str, pathlib.Path], + topology_file: typing.Optional[typing.Union[str, pathlib.Path]] = None, + rtol: float = 0.001) -> bool: """Compare multiple trajectory files for equality. :param trajectory_files: Paths of trajectory file to compare @@ -333,14 +322,17 @@ def compare_trajectories( # Conditions from Trajectory.__hash__ if traj.topology != ref_traj.topology: raise ValueError('Topology does not match') + if len(traj) != len(ref_traj): raise ValueError('Length does not match') + if not np.allclose(traj.xyz, ref_traj.xyz, rtol=rtol): raise ValueError('Coordinates do not match') + if not np.allclose(traj.time, ref_traj.time, rtol=rtol): raise ValueError('Time does not match') - if not np.allclose( - traj.unitcell_vectors, ref_traj.unitcell_vectors, rtol=rtol): + + if not np.allclose(traj.unitcell_vectors, ref_traj.unitcell_vectors, rtol=rtol): raise ValueError('Unitcell does not match') return True From b1d1e6db76a1ce5c9273f6cf0833440c337aa302 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 13 Nov 2021 21:24:59 +0000 Subject: [PATCH 243/251] fix: catch updated exception from MDTraj 1.9.7 --- pycgtool/frame.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pycgtool/frame.py b/pycgtool/frame.py index 1a58311..f1f303a 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -97,7 +97,7 @@ def __init__(self, self._load_trajectory() except OSError as exc: - if 'no loader' in str(exc): + if 'no loader' in str(exc) or 'format is not supported' in str(exc): raise UnsupportedFormatException from exc raise From f39419056a2df18cce41dd89fa736f70efa6099a Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 13 Nov 2021 21:26:52 +0000 Subject: [PATCH 244/251] build: remove CodeQL job from CI Isn't really doing anything useful here --- .github/workflows/codeql-analysis.yml | 71 --------------------------- 1 file changed, 71 deletions(-) delete mode 100644 .github/workflows/codeql-analysis.yml diff --git a/.github/workflows/codeql-analysis.yml b/.github/workflows/codeql-analysis.yml deleted file mode 100644 index d81a00d..0000000 --- a/.github/workflows/codeql-analysis.yml +++ /dev/null @@ -1,71 +0,0 @@ -# For most projects, this workflow file will not need changing; you simply need -# to commit it to your repository. -# -# You may wish to alter this file to override the set of languages analyzed, -# or to provide custom queries or build logic. -# -# ******** NOTE ******** -# We have attempted to detect the languages in your repository. Please check -# the `language` matrix defined below to confirm you have the correct set of -# supported CodeQL languages. -# -name: "CodeQL" - -on: - push: - branches: [ master, dev ] - pull_request: - # The branches below must be a subset of the branches above - branches: [ master, dev ] - schedule: - - cron: '0 22 * * 4' - -jobs: - analyze: - name: Analyze - runs-on: ubuntu-latest - permissions: - actions: read - contents: read - security-events: write - - strategy: - fail-fast: false - matrix: - language: [ 'python' ] - # CodeQL supports [ 'cpp', 'csharp', 'go', 'java', 'javascript', 'python' ] - # Learn more: - # https://docs.github.com/en/free-pro-team@latest/github/finding-security-vulnerabilities-and-errors-in-your-code/configuring-code-scanning#changing-the-languages-that-are-analyzed - - steps: - - name: Checkout repository - uses: actions/checkout@v2 - - # Initializes the CodeQL tools for scanning. - - name: Initialize CodeQL - uses: github/codeql-action/init@v1 - with: - languages: ${{ matrix.language }} - # If you wish to specify custom queries, you can do so here or in a config file. - # By default, queries listed here will override any specified in a config file. - # Prefix the list here with "+" to use these queries and those in the config file. - # queries: ./path/to/local/query, your-org/your-repo/queries@main - - # Autobuild attempts to build any compiled languages (C/C++, C#, or Java). - # If this step fails, then you should remove it and run the build manually (see below) - - name: Autobuild - uses: github/codeql-action/autobuild@v1 - - # ℹ️ Command-line programs to run using the OS shell. - # 📚 https://git.io/JvXDl - - # ✏️ If the Autobuild fails above, remove it and uncomment the following three lines - # and modify them (or add more) to build your code if your project - # uses a compiled language - - #- run: | - # make bootstrap - # make release - - - name: Perform CodeQL Analysis - uses: github/codeql-action/analyze@v1 From d23c2c85a7a39362a620e61299aa8190c8c8bd53 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 13 Nov 2021 23:19:31 +0000 Subject: [PATCH 245/251] docs: update readme text - Better intro and usage sections - Conda install [skip ci] --- README.md | 31 ++++++++++++++++++------------- 1 file changed, 18 insertions(+), 13 deletions(-) diff --git a/README.md b/README.md index e8ea181..7255951 100644 --- a/README.md +++ b/README.md @@ -5,18 +5,18 @@ [![Documentation](https://readthedocs.org/projects/pycgtool/badge/?version=dev)](http://pycgtool.readthedocs.io/en/dev) [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.598143.svg)](https://doi.org/10.5281/zenodo.598143) [![PyPi Version](https://img.shields.io/pypi/v/pycgtool.svg)](https://pypi.python.org/pypi/pycgtool/) -[![Downloads](https://pepy.tech/badge/pycgtool)](https://pepy.tech/project/pycgtool) +[![conda-forge Version](https://anaconda.org/conda-forge/pycgtool/badges/version.svg)](https://anaconda.org/conda-forge/pycgtool/badges/version.svg) Generate coarse-grained molecular dynamics models from atomistic trajectories. -The aim of this project is to provide a tool to aid in parametrising coarse-grained (CG) molecular mechanics models. -PyCGTOOL generates coarse-grained models from atomistic simulation trajectories using a user-provided mapping. +PyCGTOOL is a tool to aid in parametrising coarse-grained (CG) molecular mechanics models of small molecules, for example for simulations using the popular MARTINI model. +It generates coarse-grained model parameters from atomistic simulation trajectories using a user-provided mapping. Equilibrium values and force constants of bonded terms are calculated by Boltzmann Inversion of bond distributions collected from the input trajectory. Alternatively map-only mode (behaving similarly to MARTINIZE) may be used to generate initial coordinates to use with existing CG topologies such as the MARTINI lipid models. -For instance, a pre-equilibrated atomistic membrane may be used to create starting coordinates for a MARTINI membrane simulation. +For instance, a pre-equilibrated atomistic membrane may be used to create starting coordinates for a CG membrane simulation. -PyCGTOOL makes it easy to test multiple variations in mapping and bond topology by making simple changes to the config files. +PyCGTOOL makes it quick and easy to test multiple variations in mapping and bond topology by making simple changes to the config files. If you find PyCGTOOL useful, please cite our JCIM paper (https://doi.org/10.1021/acs.jcim.7b00096) and the code itself (https://doi.org/10.5281/zenodo.598143). @@ -38,29 +38,34 @@ If you find PyCGTOOL useful, please cite our JCIM paper (https://doi.org/10.1021 ## Install -PyCGTOOL requires Python 3.6 or higher and may be installed using `pip`: +PyCGTOOL requires Python 3.6 or higher and may be installed using either `pip` or `conda`: ``` pip install pycgtool ``` +``` +conda install -c conda-forge pycgtool +``` + Alternatively, you may download a pre-packaged version for your operating system from the [releases page](https://github.com/jag1g13/pycgtool/releases) on GitHub. -These pre-packaged versions include all dependencies and should be suitable in cases where you cannot install packages with `pip`. -**Warning**: This installation method is not extensively tested - installing via `pip` should be prefered in most cases. +These pre-packaged versions include all dependencies and should be suitable in cases where you cannot install packages using one of the above methods. +**Warning**: This installation method is not extensively tested - installing via `pip` or `conda` should be prefered in most cases. ### MDTraj on macOS On some versions macOS, with some versions of the Clang compiler, MDTraj may fail to load GROMACS XTC simulation trajectories. -If you encounter this issue, make sure you have the latest version of MDTraj. +If you encounter this issue, please make sure you have the latest version of MDTraj installed. For more information see [MDTraj/#1572](https://github.com/mdtraj/mdtraj/issues/1572). ## Usage -Input to PyCGTOOL is an atomistic simulation trajectory in the form of a topology (e.g. PDB, GRO, etc.) and a trajectory file (e.g. XTC, DCD, etc.), along with two custom files: MAP and BND. -These files provide the atomistic-to-CG mapping and bonded topology respectively. +Input to PyCGTOOL is an atomistic simulation trajectory in the form of a topology (e.g. PDB, GRO, etc.) and a trajectory file (e.g. XTC, DCD, etc.), along with two custom files which describe the CG model to be generated: mapping (`.map`) and bonding (`.bnd`). +These files provide the atomistic-to-CG mapping and bonded topology respectively and use a format similar to GROMACS `.itp` files. +Topology and trajectory files are processed using [MDTraj](https://www.mdtraj.org) so most common formats are accepted. -Example files are present in the [test/data](https://github.com/jag1g13/pycgtool/tree/master/test/data) directory. -The format of these files is described in the [full documentation](https://pycgtool.readthedocs.io/en/master/index.html). +Example mapping and bond files are present in the [test/data](https://github.com/jag1g13/pycgtool/tree/master/test/data) directory. +The format of these files is described fully in the [documentation page on file formats](https://pycgtool.readthedocs.io/en/dev/file-formats.html). For more information, see [the tutorial](https://pycgtool.readthedocs.io/en/master/tutorial.html). It is important to perform validation of any new parameter set - a brief example is present at the end of the tutorial. From f3660f7081b7265a39569338e693d32a1d4030ec Mon Sep 17 00:00:00 2001 From: James Graham Date: Sat, 13 Nov 2021 23:46:05 +0000 Subject: [PATCH 246/251] feat: add flag to get version number --- pycgtool/__main__.py | 5 +++++ tests/test_pycgtool.py | 12 +++++++----- 2 files changed, 12 insertions(+), 5 deletions(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index 1ebc0cf..beb36d5 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -4,6 +4,7 @@ import cProfile import logging import pathlib +import pkg_resources import sys import textwrap import time @@ -143,10 +144,14 @@ def __call__(self, parser, namespace, values, option_string=None): def parse_arguments(arg_list): # yapf: disable parser = argparse.ArgumentParser( + prog='pycgtool', formatter_class=argparse.ArgumentDefaultsHelpFormatter, description="Generate coarse-grained molecular dynamics models from atomistic trajectories." ) + parser.add_argument('-v', '--version', action='version', + version=pkg_resources.get_distribution('pycgtool').version) + # Input files input_files = parser.add_argument_group("input files") diff --git a/tests/test_pycgtool.py b/tests/test_pycgtool.py index 6e96a62..bfecb00 100644 --- a/tests/test_pycgtool.py +++ b/tests/test_pycgtool.py @@ -42,11 +42,13 @@ class PycgtoolTest(unittest.TestCase): base_dir = pathlib.Path(__file__).absolute().parent data_dir = base_dir.joinpath('data') - def test_run_help(self): - self.assertEqual( - 0, - subprocess.check_call(["python", "-m", "pycgtool", "-h"], - stdout=subprocess.PIPE)) + def test_pycgtool_help(self): + subprocess.check_call(["python", "-m", "pycgtool", "-h"]) + subprocess.check_call(["python", "-m", "pycgtool", "--help"]) + + def test_pycgtool_version(self): + subprocess.check_call(['python', '-m', 'pycgtool', '-v']) + subprocess.check_call(['python', '-m', 'pycgtool', '--version']) def test_parse_arguments(self): args = main.parse_arguments([ From 8f6a6ab200121e86c985aa5da9aa7e118d5c8803 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 14 Nov 2021 00:07:36 +0000 Subject: [PATCH 247/251] build: update dependencies in lockfile Remove cython as a runtime dependency --- poetry.lock | 1015 +++++++++++++++++++++++++++--------------------- pyproject.toml | 1 - 2 files changed, 563 insertions(+), 453 deletions(-) diff --git a/poetry.lock b/poetry.lock index 7e59ca5..95e68db 100644 --- a/poetry.lock +++ b/poetry.lock @@ -6,27 +6,19 @@ category = "main" optional = false python-versions = "*" -[[package]] -name = "appdirs" -version = "1.4.4" -description = "A small Python module for determining appropriate platform-specific dirs, e.g. a \"user data dir\"." -category = "dev" -optional = false -python-versions = "*" - [[package]] name = "astroid" -version = "2.4.1" +version = "2.8.5" description = "An abstract syntax tree for Python with inference support." category = "main" optional = false -python-versions = ">=3.5" +python-versions = "~=3.6" [package.dependencies] -lazy-object-proxy = ">=1.4.0,<1.5.0" -six = ">=1.12,<2.0" -typed-ast = {version = ">=1.4.0,<1.5", markers = "implementation_name == \"cpython\" and python_version < \"3.8\""} -wrapt = ">=1.11,<2.0" +lazy-object-proxy = ">=1.4.0" +typed-ast = {version = ">=1.4.0,<2.0", markers = "implementation_name == \"cpython\" and python_version < \"3.8\""} +typing-extensions = {version = ">=3.10", markers = "python_version < \"3.10\""} +wrapt = ">=1.11,<1.14" [[package]] name = "astunparse" @@ -63,7 +55,7 @@ tests_no_zope = ["coverage[toml] (>=5.0.2)", "hypothesis", "pympler", "pytest (> [[package]] name = "babel" -version = "2.9.0" +version = "2.9.1" description = "Internationalization utilities" category = "main" optional = false @@ -72,21 +64,39 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" [package.dependencies] pytz = ">=2015.7" +[[package]] +name = "backports.entry-points-selectable" +version = "1.1.1" +description = "Compatibility shim providing selectable entry points for older implementations" +category = "dev" +optional = false +python-versions = ">=2.7" + +[package.dependencies] +importlib-metadata = {version = "*", markers = "python_version < \"3.8\""} + +[package.extras] +docs = ["sphinx", "jaraco.packaging (>=8.2)", "rst.linker (>=1.9)"] +testing = ["pytest", "pytest-flake8", "pytest-cov", "pytest-black (>=0.3.7)", "pytest-mypy", "pytest-checkdocs (>=2.4)", "pytest-enabler (>=1.0.1)"] + [[package]] name = "certifi" -version = "2020.12.5" +version = "2021.10.8" description = "Python package for providing Mozilla's CA Bundle." category = "main" optional = false python-versions = "*" [[package]] -name = "chardet" -version = "4.0.0" -description = "Universal encoding detector for Python 2 and 3" +name = "charset-normalizer" +version = "2.0.7" +description = "The Real First Universal Charset Detector. Open, modern and actively maintained alternative to Chardet." category = "main" optional = false -python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" +python-versions = ">=3.5.0" + +[package.extras] +unicode_backport = ["unicodedata2"] [[package]] name = "colorama" @@ -109,22 +119,14 @@ test = ["flake8 (==3.7.8)", "hypothesis (==3.55.3)"] [[package]] name = "coverage" -version = "5.5" +version = "6.1.2" description = "Code coverage measurement for Python" category = "dev" optional = false -python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, <4" +python-versions = ">=3.6" [package.extras] -toml = ["toml"] - -[[package]] -name = "cython" -version = "0.29.23" -description = "The Cython compiler for writing C extensions for the Python language." -category = "main" -optional = false -python-versions = ">=2.6, !=3.0.*, !=3.1.*, !=3.2.*" +toml = ["tomli"] [[package]] name = "dataclasses" @@ -136,7 +138,7 @@ python-versions = ">=3.6, <3.7" [[package]] name = "distlib" -version = "0.3.1" +version = "0.3.3" description = "Distribution utilities" category = "dev" optional = false @@ -160,11 +162,15 @@ python-versions = "*" [[package]] name = "filelock" -version = "3.0.12" +version = "3.3.2" description = "A platform independent file lock." category = "dev" optional = false -python-versions = "*" +python-versions = ">=3.6" + +[package.extras] +docs = ["furo (>=2021.8.17b43)", "sphinx (>=4.1)", "sphinx-autodoc-typehints (>=1.12)"] +testing = ["covdefaults (>=1.2.0)", "coverage (>=4)", "pytest (>=4)", "pytest-cov", "pytest-timeout (>=1.4.2)"] [[package]] name = "flake8" @@ -193,15 +199,15 @@ flake8 = "*" [[package]] name = "idna" -version = "2.10" +version = "3.3" description = "Internationalized Domain Names in Applications (IDNA)" category = "main" optional = false -python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" +python-versions = ">=3.5" [[package]] name = "imagesize" -version = "1.2.0" +version = "1.3.0" description = "Getting image size from png/jpeg/jpeg2000/gif file" category = "main" optional = false @@ -209,7 +215,7 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" [[package]] name = "importlib-metadata" -version = "4.0.1" +version = "4.8.2" description = "Read metadata from Python packages" category = "dev" optional = false @@ -221,22 +227,23 @@ zipp = ">=0.5" [package.extras] docs = ["sphinx", "jaraco.packaging (>=8.2)", "rst.linker (>=1.9)"] -testing = ["pytest (>=4.6)", "pytest-checkdocs (>=2.4)", "pytest-flake8", "pytest-cov", "pytest-enabler (>=1.0.1)", "packaging", "pep517", "pyfakefs", "flufl.flake8", "pytest-black (>=0.3.7)", "pytest-mypy", "importlib-resources (>=1.3)"] +perf = ["ipython"] +testing = ["pytest (>=6)", "pytest-checkdocs (>=2.4)", "pytest-flake8", "pytest-cov", "pytest-enabler (>=1.0.1)", "packaging", "pep517", "pyfakefs", "flufl.flake8", "pytest-perf (>=0.9.2)", "pytest-black (>=0.3.7)", "pytest-mypy", "importlib-resources (>=1.3)"] [[package]] name = "importlib-resources" -version = "5.1.2" +version = "5.4.0" description = "Read resources from Python packages" category = "dev" optional = false python-versions = ">=3.6" [package.dependencies] -zipp = {version = ">=0.4", markers = "python_version < \"3.8\""} +zipp = {version = ">=3.1.0", markers = "python_version < \"3.10\""} [package.extras] docs = ["sphinx", "jaraco.packaging (>=8.2)", "rst.linker (>=1.9)"] -testing = ["pytest (>=4.6)", "pytest-checkdocs (>=1.2.3)", "pytest-flake8", "pytest-cov", "pytest-enabler", "pytest-black (>=0.3.7)", "pytest-mypy"] +testing = ["pytest (>=6)", "pytest-checkdocs (>=2.4)", "pytest-flake8", "pytest-cov", "pytest-enabler (>=1.0.1)", "pytest-black (>=0.3.7)", "pytest-mypy"] [[package]] name = "iniconfig" @@ -248,35 +255,34 @@ python-versions = "*" [[package]] name = "isort" -version = "4.3.21" +version = "5.8.0" description = "A Python utility / library to sort Python imports." category = "dev" optional = false -python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" +python-versions = ">=3.6,<4.0" [package.extras] -pipfile = ["pipreqs", "requirementslib"] -pyproject = ["toml"] -requirements = ["pipreqs", "pip-api"] -xdg_home = ["appdirs (>=1.4.0)"] +pipfile_deprecated_finder = ["pipreqs", "requirementslib"] +requirements_deprecated_finder = ["pipreqs", "pip-api"] +colors = ["colorama (>=0.4.3,<0.5.0)"] [[package]] name = "jinja2" -version = "2.11.3" +version = "3.0.3" description = "A very fast and expressive template engine." category = "main" optional = false -python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" +python-versions = ">=3.6" [package.dependencies] -MarkupSafe = ">=0.23" +MarkupSafe = ">=2.0" [package.extras] -i18n = ["Babel (>=0.8)"] +i18n = ["Babel (>=2.7)"] [[package]] name = "joblib" -version = "1.0.1" +version = "1.1.0" description = "Lightweight pipelining with Python functions" category = "main" optional = true @@ -284,11 +290,11 @@ python-versions = ">=3.6" [[package]] name = "lazy-object-proxy" -version = "1.4.3" +version = "1.6.0" description = "A fast and thorough lazy object proxy." category = "main" optional = false -python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" +python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, !=3.5.*" [[package]] name = "markdown-it-py" @@ -311,11 +317,11 @@ testing = ["coverage", "pytest (>=3.6,<4)", "pytest-cov", "pytest-regressions", [[package]] name = "markupsafe" -version = "1.1.1" +version = "2.0.1" description = "Safely add untrusted strings to HTML/XML markup." category = "main" optional = false -python-versions = ">=2.7,!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*" +python-versions = ">=3.6" [[package]] name = "mccabe" @@ -354,7 +360,7 @@ scipy = "*" [[package]] name = "mdtraj" -version = "1.9.5" +version = "1.9.7" description = "MDTraj: A modern, open library for the analysis of molecular dynamics trajectories" category = "main" optional = false @@ -390,7 +396,15 @@ testing = ["beautifulsoup4", "coverage", "docutils (>=0.17.0,<0.18.0)", "pytest [[package]] name = "numpy" -version = "1.20.2" +version = "1.19.5" +description = "NumPy is the fundamental package for array computing with Python." +category = "main" +optional = false +python-versions = ">=3.6" + +[[package]] +name = "numpy" +version = "1.21.1" description = "NumPy is the fundamental package for array computing with Python." category = "main" optional = false @@ -398,11 +412,11 @@ python-versions = ">=3.7" [[package]] name = "packaging" -version = "20.9" +version = "21.0" description = "Core utilities for Python packages" category = "main" optional = false -python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" +python-versions = ">=3.6" [package.dependencies] pyparsing = ">=2.0.2" @@ -418,37 +432,49 @@ python-versions = "*" [package.dependencies] flake8-polyfill = ">=1.0.2,<2" +[[package]] +name = "platformdirs" +version = "2.4.0" +description = "A small Python module for determining appropriate platform-specific dirs, e.g. a \"user data dir\"." +category = "dev" +optional = false +python-versions = ">=3.6" + +[package.extras] +docs = ["Sphinx (>=4)", "furo (>=2021.7.5b38)", "proselint (>=0.10.2)", "sphinx-autodoc-typehints (>=1.12)"] +test = ["appdirs (==1.4.4)", "pytest (>=6)", "pytest-cov (>=2.7)", "pytest-mock (>=3.6)"] + [[package]] name = "pluggy" -version = "0.13.1" +version = "1.0.0" description = "plugin and hook calling mechanisms for python" category = "dev" optional = false -python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" +python-versions = ">=3.6" [package.dependencies] importlib-metadata = {version = ">=0.12", markers = "python_version < \"3.8\""} [package.extras] dev = ["pre-commit", "tox"] +testing = ["pytest", "pytest-benchmark"] [[package]] name = "prospector" -version = "1.3.1" +version = "1.4.1.1" description = "Prospector: python static analysis tool" category = "dev" optional = false -python-versions = "*" +python-versions = ">=3.6" [package.dependencies] -astroid = "2.4.1" dodgy = ">=0.1.9" mccabe = ">=0.5.0" pep8-naming = ">=0.3.3,<=0.10.0" -pycodestyle = ">=2.6.0,<2.7.0" +pycodestyle = ">=2.6.0,<2.9.0" pydocstyle = ">=2.0.0" pyflakes = ">=2.2.0,<2.3.0" -pylint = "2.5.3" +pylint = ">=2.8.3,<3" pylint-celery = "0.3" pylint-django = "<2.2.0" pylint-flask = "0.6" @@ -467,11 +493,11 @@ with_vulture = ["vulture (>=1.5)"] [[package]] name = "py" -version = "1.10.0" +version = "1.11.0" description = "library with cross-python path, ini-parsing, io, code, log facilities" category = "dev" optional = false -python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" +python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" [[package]] name = "pycodestyle" @@ -483,7 +509,7 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" [[package]] name = "pydocstyle" -version = "6.0.0" +version = "6.1.1" description = "Python docstring style checker" category = "dev" optional = false @@ -492,6 +518,9 @@ python-versions = ">=3.6" [package.dependencies] snowballstemmer = "*" +[package.extras] +toml = ["toml"] + [[package]] name = "pyflakes" version = "2.2.0" @@ -502,7 +531,7 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" [[package]] name = "pygments" -version = "2.8.1" +version = "2.10.0" description = "Pygments is a syntax highlighting package written in Python." category = "main" optional = false @@ -510,18 +539,20 @@ python-versions = ">=3.5" [[package]] name = "pylint" -version = "2.5.3" +version = "2.11.1" description = "python code static checker" category = "dev" optional = false -python-versions = ">=3.5.*" +python-versions = "~=3.6" [package.dependencies] -astroid = ">=2.4.0,<=2.5" +astroid = ">=2.8.0,<2.9" colorama = {version = "*", markers = "sys_platform == \"win32\""} -isort = ">=4.2.5,<5" +isort = ">=4.2.5,<6" mccabe = ">=0.6,<0.7" +platformdirs = ">=2.2.0" toml = ">=0.7.1" +typing-extensions = {version = ">=3.10.0", markers = "python_version < \"3.10\""} [[package]] name = "pylint-celery" @@ -576,15 +607,18 @@ pylint = ">=1.7" [[package]] name = "pyparsing" -version = "2.4.7" +version = "3.0.6" description = "Python parsing module" category = "main" optional = false -python-versions = ">=2.6, !=3.0.*, !=3.1.*, !=3.2.*" +python-versions = ">=3.6" + +[package.extras] +diagrams = ["jinja2", "railroad-diagrams"] [[package]] name = "pytest" -version = "6.2.3" +version = "6.2.5" description = "pytest: simple powerful testing with Python" category = "dev" optional = false @@ -597,7 +631,7 @@ colorama = {version = "*", markers = "sys_platform == \"win32\""} importlib-metadata = {version = ">=0.12", markers = "python_version < \"3.8\""} iniconfig = "*" packaging = "*" -pluggy = ">=0.12,<1.0.0a1" +pluggy = ">=0.12,<2.0" py = ">=1.8.2" toml = "*" @@ -606,7 +640,7 @@ testing = ["argcomplete", "hypothesis (>=3.56)", "mock", "nose", "requests", "xm [[package]] name = "pytest-cov" -version = "2.11.1" +version = "2.12.1" description = "Pytest plugin for measuring coverage." category = "dev" optional = false @@ -615,13 +649,14 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" [package.dependencies] coverage = ">=5.2.1" pytest = ">=4.6" +toml = "*" [package.extras] -testing = ["fields", "hunter", "process-tests (==2.0.2)", "six", "pytest-xdist", "virtualenv"] +testing = ["fields", "hunter", "process-tests", "six", "pytest-xdist", "virtualenv"] [[package]] name = "pytz" -version = "2021.1" +version = "2021.3" description = "World timezone definitions, modern and historical" category = "main" optional = false @@ -629,29 +664,29 @@ python-versions = "*" [[package]] name = "pyyaml" -version = "5.4.1" +version = "6.0" description = "YAML parser and emitter for Python" category = "main" optional = false -python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, !=3.5.*" +python-versions = ">=3.6" [[package]] name = "requests" -version = "2.25.1" +version = "2.26.0" description = "Python HTTP for Humans." category = "main" optional = false -python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*" +python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, !=3.5.*" [package.dependencies] certifi = ">=2017.4.17" -chardet = ">=3.0.2,<5" -idna = ">=2.5,<3" +charset-normalizer = {version = ">=2.0.0,<2.1.0", markers = "python_version >= \"3\""} +idna = {version = ">=2.5,<4", markers = "python_version >= \"3\""} urllib3 = ">=1.21.1,<1.27" [package.extras] -security = ["pyOpenSSL (>=0.14)", "cryptography (>=1.3.4)"] socks = ["PySocks (>=1.5.6,!=1.5.7)", "win-inet-pton"] +use_chardet_on_py3 = ["chardet (>=3.0.2,<5)"] [[package]] name = "requirements-detector" @@ -695,7 +730,7 @@ docutils = ">=0.7" [[package]] name = "scikit-learn" -version = "0.24.1" +version = "0.24.2" description = "A set of python modules for machine learning and data mining" category = "main" optional = true @@ -726,18 +761,18 @@ numpy = ">=1.14.5" [[package]] name = "setoptconf" -version = "0.2.0" +version = "0.3.0" description = "A module for retrieving program settings from various sources in a consistant method." category = "dev" optional = false -python-versions = "*" +python-versions = ">=3.0" [package.extras] -YAML = ["pyyaml"] +yaml = ["pyyaml"] [[package]] name = "six" -version = "1.15.0" +version = "1.16.0" description = "Python 2 and 3 compatibility utilities" category = "main" optional = false @@ -784,14 +819,14 @@ test = ["pytest", "pytest-cov", "html5lib", "cython", "typed-ast"] [[package]] name = "sphinx-autoapi" -version = "1.8.1" +version = "1.8.4" description = "Sphinx API documentation generator" category = "main" optional = false python-versions = ">=3.6" [package.dependencies] -astroid = ">=2.4" +astroid = ">=2.7" Jinja2 = "*" PyYAML = "*" sphinx = ">=3.0" @@ -843,11 +878,11 @@ test = ["pytest"] [[package]] name = "sphinxcontrib-htmlhelp" -version = "1.0.3" +version = "2.0.0" description = "sphinxcontrib-htmlhelp is a sphinx extension which renders 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"sha256:71c644c5369f4a6e07636f0aa966270449561fcea2e3d6747b8d23efaa9d7832"}, ] diff --git a/pyproject.toml b/pyproject.toml index a95a9be..fa3eb5c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -32,7 +32,6 @@ numpy = [ { version = "^1.19.1", python = "<3.7" }, # Support for Python 3.6 was dropped in 1.20 { version = "^1.20.0", python = ">=3.7" } # But 1.20 should resolve issue with MDTraj on macOS ] -cython = "^0.29.21" astunparse = "1.6.2" # See https://github.com/mdtraj/mdtraj/issues/1613 mdtraj = "^1.9.5, !=1.9.6" rich = "^9.2.0" From dab67d711405860684797b8c6ea634d44a412dc4 Mon Sep 17 00:00:00 2001 From: James Graham Date: Sun, 14 Nov 2021 10:28:25 +0000 Subject: [PATCH 248/251] chore(release): 2.0.0-beta.5 --- CHANGELOG.md | 66 ++++++++++++++++++++++++++++++++++++++++++++++++++ pyproject.toml | 2 +- 2 files changed, 67 insertions(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 7848d6b..313b86a 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -2,6 +2,19 @@ All notable changes to this project will be documented in this file. See [standard-version](https://github.com/conventional-changelog/standard-version) for commit guidelines. +## [2.0.0-beta.5](https://github.com/jag1g13/pycgtool/compare/v1.0.2...v2.0.0-beta.5) (2021-11-14) + + +### Features + +* add flag to get version number ([f3660f7](https://github.com/jag1g13/pycgtool/commit/f3660f7081b7265a39569338e693d32a1d4030ec)) + + +### Bug Fixes + +* catch updated exception from MDTraj 1.9.7 ([b1d1e6d](https://github.com/jag1g13/pycgtool/commit/b1d1e6db76a1ce5c9273f6cf0833440c337aa302)) +* skip NaNs in bond sample output ([ef5a977](https://github.com/jag1g13/pycgtool/commit/ef5a97750dde27d48f83dc0f8472b4cc88f645aa)) + ## [2.0.0-beta.4](https://github.com/jag1g13/pycgtool/compare/v2.0.0-beta.3...v2.0.0-beta.4) (2021-10-09) @@ -11,6 +24,7 @@ All notable changes to this project will be documented in this file. See [standa * backup forcefield directories instead of overwrite ([19b4054](https://github.com/jag1g13/pycgtool/commit/19b40540b0254c47d7a70eef12c2200bb96a4b9d)) * backup frame and forcefield output files ([626cc3a](https://github.com/jag1g13/pycgtool/commit/626cc3a839a21699ac4c28eab55f385c6a199327)) * create output directory if it doesn't exist ([c4694e8](https://github.com/jag1g13/pycgtool/commit/c4694e811201c7538819757bc52ea21ecd9f196f)) +* **tests:** add missing mapping test file ([db0be76](https://github.com/jag1g13/pycgtool/commit/db0be763bab6f629706597da1cb43d4ce3ff0914)) * use correct reference coordinate for virtual bead calc ([a0a61f2](https://github.com/jag1g13/pycgtool/commit/a0a61f2dd2ae38d63b6de5a516f324865e93fe04)) ## [2.0.0-beta.3](https://github.com/jag1g13/pycgtool/compare/v2.0.0-beta.2...v2.0.0-beta.3) (2021-08-14) @@ -21,3 +35,55 @@ All notable changes to this project will be documented in this file. See [standa * avoid bond calc and traj output when no atoms ([ba0e5ab](https://github.com/jag1g13/pycgtool/commit/ba0e5ab1339f1f2821a0edb08a5b7f661c9ac29f)), closes [#51](https://github.com/jag1g13/pycgtool/issues/51) * catch zero volume PDB box and warn ([61a5b80](https://github.com/jag1g13/pycgtool/commit/61a5b809e0cd4dffaf3e2e2bbe2ab74fcc0488aa)) * handle empty output frames correctly ([3d4b9ad](https://github.com/jag1g13/pycgtool/commit/3d4b9adccce32c95d4114c994133d3db6efd1556)), closes [#51](https://github.com/jag1g13/pycgtool/issues/51) + +## [2.0.0-beta.2](https://github.com/jag1g13/pycgtool/compare/v2.0.0-beta.1...v2.0.0-beta.2) (2021-05-28) + + +### Bug Fixes + +* use absolute imports in entrypoint script ([1509247](https://github.com/jag1g13/pycgtool/commit/15092476496724e61a7c2f1367cdaa8ebe5fe0f2)) + +## [2.0.0-beta.1](https://github.com/jag1g13/pycgtool/compare/v2.0.0-alpha.5...v2.0.0-beta.1) (2021-05-10) + + +### Features + +* add initial trial for backmapping ([ab97010](https://github.com/jag1g13/pycgtool/commit/ab97010846815df7309b646d0bfe9f9e246890ba)) + + +### Bug Fixes + +* add missing changes to poetry lockfile ([3edf562](https://github.com/jag1g13/pycgtool/commit/3edf562f1dfb71599dc40d78e5b824c0c2417eca)) +* attempt fix to ci config ([4551eb5](https://github.com/jag1g13/pycgtool/commit/4551eb5c46d70c9dadbc1397150705a1bd726b82)) +* avoid warnings with unnecessary topology file ([717c227](https://github.com/jag1g13/pycgtool/commit/717c22723c4b5857f5e4a2bd7f956ecafb3258d3)) +* cast unitcell to float32 to avoid numpy warn ([a89d2ce](https://github.com/jag1g13/pycgtool/commit/a89d2cee5e789ad7c85f593f1a8b9d73ba1e50e6)) +* **ci:** remove unused numpy import ([bb27619](https://github.com/jag1g13/pycgtool/commit/bb276195d9f1f76668d3133607a49f07ce4a8de4)) +* fix count of frames in trajectory ([d02cd34](https://github.com/jag1g13/pycgtool/commit/d02cd3485cd474cf539a7e628dddfc4eaa953e51)) +* Move bond dump files to output directory ([1439235](https://github.com/jag1g13/pycgtool/commit/1439235f3a48da84af4b3fe064e1da9b39aa71e9)) +* python 3.10 this time - not 3.1 ([5143191](https://github.com/jag1g13/pycgtool/commit/51431910aeb8b70bef90aba82183d040282d6912)) +* remove 3.10 - it's not in the cache yet ([80a90e1](https://github.com/jag1g13/pycgtool/commit/80a90e1c62f245dab2f85e2533612c8b19a7c9d0)) +* replace reference to requirements.txt in CI ([3d1bd7f](https://github.com/jag1g13/pycgtool/commit/3d1bd7f5fde17b5c0300f70300cfa3b0f42cb3f1)) +* update tests to match refactoring in __main__ ([0dbce7d](https://github.com/jag1g13/pycgtool/commit/0dbce7d50e35fa1ffed959a40f7c9a2aa6dda873)) + +## [2.0.0-alpha.5](https://github.com/jag1g13/pycgtool/compare/v1.0.1...v2.0.0-alpha.5) (2020-09-23) + + +### Features + +* Add option for performance profiling ([cbd56ed](https://github.com/jag1g13/pycgtool/commit/cbd56ed8177e17bfc43284d4b09320fc24b8b939)) + + +### Bug Fixes + +* Account for MDTraj renaming in mol mappings ([6c7c07f](https://github.com/jag1g13/pycgtool/commit/6c7c07f748c5aabd21b3ba8997dfd9ae7d97f1b9)) +* Call CI tools from inside Poetry env ([60e3e9d](https://github.com/jag1g13/pycgtool/commit/60e3e9db94f61dfb33840bd17716d5e48499f5c9)) +* Distinguish between failure cases in traj cmp ([0ede47c](https://github.com/jag1g13/pycgtool/commit/0ede47c99d8667cae1ff38023c1a877b22ca0db7)) +* Drop support for Python 3.5 ([d50adb2](https://github.com/jag1g13/pycgtool/commit/d50adb2820b8519eaa3d77af95f4f45deb399e35)) +* Fix CI failing to find Flake8 ([4b8e375](https://github.com/jag1g13/pycgtool/commit/4b8e37563cd5f7ce8e4d3b0c55f0bf869f39c3b9)) +* Fix err in file comparison when diff lengths ([6994993](https://github.com/jag1g13/pycgtool/commit/69949934801986578e52a73e3da0e18dd546be2f)) +* Fix error when reading zero size box ([c44f621](https://github.com/jag1g13/pycgtool/commit/c44f62171a5d9b37b591736f3869e892e3d49a32)) +* Fix failing bond dump test ([8d7d06f](https://github.com/jag1g13/pycgtool/commit/8d7d06f9e90ca5cbceadc29630e8d8208829eff3)) +* Fix linting errors raised by pyflakes ([d275329](https://github.com/jag1g13/pycgtool/commit/d2753290f96181b1b4ed00d92a70cad244abd2a3)) +* Fix remaining test failures ([50ec715](https://github.com/jag1g13/pycgtool/commit/50ec7156e790a8ed475414c95196e5861027e006)) +* Replace time.clock with time.process_time ([d1f6981](https://github.com/jag1g13/pycgtool/commit/d1f69810475e2e3af4beb2652688c05d11b73a86)) +* Update Poetry lock file ([f08dd83](https://github.com/jag1g13/pycgtool/commit/f08dd839fde66c739e52920a1ca92d5b7ec2b135)) diff --git a/pyproject.toml b/pyproject.toml index fa3eb5c..cf3be77 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [tool.poetry] name = "pycgtool" -version = "2.0.0-beta.4" +version = "2.0.0-beta.5" description = "Generate coarse-grained molecular dynamics models from atomistic trajectories." authors = ["James Graham "] license = "GPL-3.0-only" From 28ad67f368648c9e25de778da9843090fee0a77d Mon Sep 17 00:00:00 2001 From: James Graham Date: Wed, 16 Mar 2022 20:14:15 +0000 Subject: [PATCH 249/251] build: update dependencies in lockfile --- poetry.lock | 386 +++++++++++++++++++++++-------------------------- pyproject.toml | 1 + 2 files changed, 179 insertions(+), 208 deletions(-) diff --git a/poetry.lock b/poetry.lock index 95e68db..beb1259 100644 --- a/poetry.lock +++ b/poetry.lock @@ -8,7 +8,7 @@ python-versions = "*" [[package]] name = "astroid" -version = "2.8.5" +version = "2.9.0" description = "An abstract syntax tree for Python with inference support." category = "main" optional = false @@ -64,21 +64,6 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" [package.dependencies] pytz = ">=2015.7" -[[package]] -name = "backports.entry-points-selectable" -version = "1.1.1" -description = "Compatibility shim providing selectable entry points for older implementations" -category = "dev" -optional = false -python-versions = ">=2.7" - -[package.dependencies] -importlib-metadata = {version = "*", markers = "python_version < \"3.8\""} - -[package.extras] -docs = ["sphinx", "jaraco.packaging (>=8.2)", "rst.linker (>=1.9)"] -testing = ["pytest", "pytest-flake8", "pytest-cov", "pytest-black (>=0.3.7)", "pytest-mypy", "pytest-checkdocs (>=2.4)", "pytest-enabler (>=1.0.1)"] - [[package]] name = "certifi" version = "2021.10.8" @@ -89,7 +74,7 @@ python-versions = "*" [[package]] name = "charset-normalizer" -version = "2.0.7" +version = "2.0.12" description = "The Real First Universal Charset Detector. Open, modern and actively maintained alternative to Chardet." category = "main" optional = false @@ -119,7 +104,7 @@ test = ["flake8 (==3.7.8)", "hypothesis (==3.55.3)"] [[package]] name = "coverage" -version = "6.1.2" +version = "6.2" description = "Code coverage measurement for Python" category = "dev" optional = false @@ -128,6 +113,14 @@ python-versions = ">=3.6" [package.extras] toml = ["tomli"] +[[package]] +name = "cowsay" +version = "4.0" +description = "The famous cowsay for GNU/Linux is now available for python" +category = "main" +optional = false +python-versions = "*" + [[package]] name = "dataclasses" version = "0.8" @@ -138,7 +131,7 @@ python-versions = ">=3.6, <3.7" [[package]] name = "distlib" -version = "0.3.3" +version = "0.3.4" description = "Distribution utilities" category = "dev" optional = false @@ -162,7 +155,7 @@ python-versions = "*" [[package]] name = "filelock" -version = "3.3.2" +version = "3.4.1" description = "A platform independent file lock." category = "dev" optional = false @@ -215,7 +208,7 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" [[package]] name = "importlib-metadata" -version = "4.8.2" +version = "4.8.3" description = "Read metadata from Python packages" category = "dev" optional = false @@ -290,11 +283,11 @@ python-versions = ">=3.6" [[package]] name = "lazy-object-proxy" -version = "1.6.0" +version = "1.7.1" description = "A fast and thorough lazy object proxy." category = "main" optional = false -python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*, !=3.5.*" +python-versions = ">=3.6" [[package]] name = "markdown-it-py" @@ -394,14 +387,6 @@ linkify = ["linkify-it-py (>=1.0,<2.0)"] rtd = ["ipython", "sphinx-book-theme (>=0.1.0,<0.2.0)", "sphinx-panels (>=0.5.2,<0.6.0)", "sphinxcontrib-bibtex (>=2.1,<3.0)"] testing = ["beautifulsoup4", "coverage", "docutils (>=0.17.0,<0.18.0)", "pytest (>=3.6,<4)", "pytest-cov", "pytest-regressions"] -[[package]] -name = "numpy" -version = "1.19.5" -description = "NumPy is the fundamental package for array computing with Python." -category = "main" -optional = false -python-versions = ">=3.6" - [[package]] name = "numpy" version = "1.21.1" @@ -412,14 +397,14 @@ python-versions = ">=3.7" [[package]] name = "packaging" -version = "21.0" +version = "21.3" description = "Core utilities for Python packages" category = "main" optional = false python-versions = ">=3.6" [package.dependencies] -pyparsing = ">=2.0.2" +pyparsing = ">=2.0.2,<3.0.5 || >3.0.5" [[package]] name = "pep8-naming" @@ -531,7 +516,7 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" [[package]] name = "pygments" -version = "2.10.0" +version = "2.11.2" description = "Pygments is a syntax highlighting package written in Python." category = "main" optional = false @@ -539,19 +524,19 @@ python-versions = ">=3.5" [[package]] name = "pylint" -version = "2.11.1" +version = "2.12.0" description = "python code static checker" category = "dev" optional = false python-versions = "~=3.6" [package.dependencies] -astroid = ">=2.8.0,<2.9" +astroid = ">=2.9.0,<2.10" colorama = {version = "*", markers = "sys_platform == \"win32\""} isort = ">=4.2.5,<6" mccabe = ">=0.6,<0.7" platformdirs = ">=2.2.0" -toml = ">=0.7.1" +toml = ">=0.9.2" typing-extensions = {version = ">=3.10.0", markers = "python_version < \"3.10\""} [[package]] @@ -607,7 +592,7 @@ pylint = ">=1.7" [[package]] name = "pyparsing" -version = "3.0.6" +version = "3.0.7" description = "Python parsing module" category = "main" optional = false @@ -672,7 +657,7 @@ python-versions = ">=3.6" [[package]] name = "requests" -version = "2.26.0" +version = "2.27.1" description = "Python HTTP for Humans." category = "main" optional = false @@ -780,7 +765,7 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*" [[package]] name = "snowballstemmer" -version = "2.1.0" +version = "2.2.0" description = "This package provides 29 stemmers for 28 languages generated from Snowball algorithms." category = "main" optional = false @@ -925,7 +910,7 @@ test = ["pytest"] [[package]] name = "threadpoolctl" -version = "3.0.0" +version = "3.1.0" description = "threadpoolctl" category = "main" optional = true @@ -941,7 +926,7 @@ python-versions = ">=2.6, !=3.0.*, !=3.1.*, !=3.2.*" [[package]] name = "tox" -version = "3.24.4" +version = "3.24.5" description = "tox is a generic virtualenv management and test command line tool" category = "dev" optional = false @@ -960,11 +945,11 @@ virtualenv = ">=16.0.0,<20.0.0 || >20.0.0,<20.0.1 || >20.0.1,<20.0.2 || >20.0.2, [package.extras] docs = ["pygments-github-lexers (>=0.0.5)", "sphinx (>=2.0.0)", "sphinxcontrib-autoprogram (>=0.1.5)", "towncrier (>=18.5.0)"] -testing = ["flaky (>=3.4.0)", "freezegun (>=0.3.11)", "psutil (>=5.6.1)", "pytest (>=4.0.0)", "pytest-cov (>=2.5.1)", "pytest-mock (>=1.10.0)", "pytest-randomly (>=1.0.0)", "pytest-xdist (>=1.22.2)", "pathlib2 (>=2.3.3)"] +testing = ["flaky (>=3.4.0)", "freezegun (>=0.3.11)", "pytest (>=4.0.0)", 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++++++++++++++++++++++++++++++-------------- 1 file changed, 41 insertions(+), 19 deletions(-) diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index beb36d5..ae46fed 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -228,6 +228,14 @@ def parse_arguments(arg_list): run_options.add_argument('--log-level', default='INFO', choices=('DEBUG', 'INFO', 'WARNING', 'ERROR', 'CRITICAL'), help="Which log messages should be shown?") + + # Secret options + + secret_options = parser.add_argument_group("secret options") + secret_options.add_argument('--curmudgeon', default=False, action='store_true', + help=argparse.SUPPRESS) + secret_options.add_argument('--cow', default=False, action='store_true', + help=argparse.SUPPRESS) # yapf: enable args = parser.parse_args(arg_list) @@ -267,25 +275,39 @@ def main(): start_time = time.time() args = parse_arguments(sys.argv[1:]) - logging.basicConfig(level=args.log_level, - format='%(message)s', - datefmt='[%X]', - handlers=[RichHandler(rich_tracebacks=True)]) - - banner = r""" - _____ _____ _____ _______ ____ ____ _ - | __ \ / ____/ ____|__ __/ __ \ / __ \| | - | |__) | _| | | | __ | | | | | | | | | | - | ___/ | | | | | | |_ | | | | | | | | | | | - | | | |_| | |___| |__| | | | | |__| | |__| | |____ - |_| \__, |\_____\_____| |_| \____/ \____/|______| - __/ | - |___/ - """ # noqa - - logger.info('[bold blue]%s[/]', - textwrap.dedent(banner), - extra={'markup': True}) + if args.curmudgeon: + logging.basicConfig(level=args.log_level) + + else: + logging.basicConfig(level=args.log_level, + format='%(message)s', + datefmt='[%X]', + handlers=[RichHandler(rich_tracebacks=True)]) + + banner = r""" + _____ _____ _____ _______ ____ ____ _ + | __ \ / ____/ ____|__ __/ __ \ / __ \| | + | |__) | _| | | | __ | | | | | | | | | | + | ___/ | | | | | | |_ | | | | | | | | | | | + | | | |_| | |___| |__| | | | | |__| | |__| | |____ + |_| \__, |\_____\_____| |_| \____/ \____/|______| + __/ | + |___/ + """ # noqa + + banner = textwrap.dedent(banner) + if args.cow: + try: + import cowsay + banner = cowsay.cow('PyCGTOOL') + + except ImportError: + pass + + else: + logger.info('[bold blue]%s[/]', + textwrap.dedent(banner), + extra={'markup': True}) logger.info(30 * '-') logger.info('Topology:\t%s', args.topology) From fdce3656252c8298cb85da5a17118b580840616c Mon Sep 17 00:00:00 2001 From: James Graham Date: Wed, 16 Mar 2022 21:09:28 +0000 Subject: [PATCH 251/251] style: reformat all files with `black` --- poetry.lock | 119 ++++++++++++-- pycgtool/__main__.py | 111 +++++++------ pycgtool/bondset.py | 290 +++++++++++++++++++-------------- pycgtool/forcefield.py | 105 +++++++----- pycgtool/frame.py | 95 ++++++----- pycgtool/functionalforms.py | 35 ++-- pycgtool/mapping.py | 160 ++++++++++-------- pycgtool/parsers/__init__.py | 5 +- pycgtool/parsers/cfg.py | 9 +- pycgtool/parsers/itp.py | 8 +- pycgtool/util.py | 57 ++++--- pyproject.toml | 7 +- tests/test_bondset.py | 197 +++++++++++----------- tests/test_forcefield.py | 30 ++-- tests/test_frame.py | 134 ++++++++------- tests/test_functionalforms.py | 26 +-- tests/test_mapping.py | 180 ++++++++++++-------- tests/test_parsers_cfg.py | 20 +-- tests/test_parsers_topology.py | 20 +-- tests/test_pycgtool.py | 148 ++++++++++------- tests/test_util.py | 66 ++++---- tox.ini | 2 + 22 files changed, 1068 insertions(+), 756 deletions(-) diff --git a/poetry.lock b/poetry.lock index beb1259..dffbd83 100644 --- a/poetry.lock +++ b/poetry.lock @@ -64,6 +64,30 @@ python-versions = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*" [package.dependencies] pytz = ">=2015.7" +[[package]] +name = "black" +version = "22.1.0" +description = "The uncompromising code formatter." +category = "dev" +optional = false +python-versions = ">=3.6.2" + +[package.dependencies] +click = ">=8.0.0" +dataclasses = {version = ">=0.6", markers = "python_version < \"3.7\""} +mypy-extensions = ">=0.4.3" +pathspec = ">=0.9.0" +platformdirs = ">=2" +tomli = ">=1.1.0" 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trajectory_file=self.config.trajectory, # May be None frame_start=self.config.begin, - frame_end=self.config.end) + frame_end=self.config.end, + ) self.mapping = None self.out_frame = self.in_frame @@ -43,7 +44,9 @@ def __init__(self, config): if self.out_frame.natoms == 0: # The following steps won't work with frames containing no atoms - logger.warning('Mapped trajectory contains no atoms - check your mapping file is correct!') + logger.warning( + "Mapped trajectory contains no atoms - check your mapping file is correct!" + ) return self.bondset = None @@ -52,7 +55,7 @@ def __init__(self, config): self.measure_bonds() if self.config.output_xtc: - self.out_frame.save(self.get_output_filepath('xtc')) + self.out_frame.save(self.get_output_filepath("xtc")) def get_output_filepath(self, ext: PathLike) -> pathlib.Path: """Get file path for an output file by extension. @@ -61,22 +64,22 @@ def get_output_filepath(self, ext: PathLike) -> pathlib.Path: """ out_dir = pathlib.Path(self.config.out_dir) out_dir.mkdir(parents=True, exist_ok=True) - return out_dir.joinpath(self.config.output_name + '.' + ext) + return out_dir.joinpath(self.config.output_name + "." + ext) def apply_mapping(self, in_frame: Frame) -> typing.Tuple[Mapping, Frame]: """Map input frame to output using requested mapping file.""" - mapping = Mapping(self.config.mapping, - self.config, - itp_filename=self.config.itp) + mapping = Mapping( + self.config.mapping, self.config, itp_filename=self.config.itp + ) out_frame = mapping.apply(in_frame) - out_frame.save(self.get_output_filepath('gro'), frame_number=0) + out_frame.save(self.get_output_filepath("gro"), frame_number=0) if self.config.backmapper_resname and self.out_frame.n_frames > 1: try: self.train_backmapper(self.config.resname) except ImportError: - logger.error('MDPlus must be installed to perform backmapping') + logger.error("MDPlus must be installed to perform backmapping") return mapping, out_frame @@ -87,46 +90,47 @@ def measure_bonds(self) -> None: if self.mapping is not None and self.out_frame.n_frames > 1: # Only perform Boltzmann Inversion if we have a mapping and a trajectory. # Otherwise we get infinite force constants. - logger.info('Starting Boltzmann Inversion') + logger.info("Starting Boltzmann Inversion") self.bondset.boltzmann_invert() - logger.info('Finished Boltzmann Inversion') + logger.info("Finished Boltzmann Inversion") if self.config.output_forcefield: logger.info("Writing GROMACS forcefield directory") out_dir = pathlib.Path(self.config.out_dir) - forcefield = ForceField(self.config.output_name, - dir_path=out_dir) - forcefield.write(self.config.output_name, self.mapping, - self.bondset) + forcefield = ForceField(self.config.output_name, dir_path=out_dir) + forcefield.write(self.config.output_name, self.mapping, self.bondset) logger.info("Finished writing GROMACS forcefield directory") else: - self.bondset.write_itp(self.get_output_filepath('itp'), - mapping=self.mapping) + self.bondset.write_itp( + self.get_output_filepath("itp"), mapping=self.mapping + ) if self.config.dump_measurements: - logger.info('Writing bond measurements to file') - self.bondset.dump_values(self.config.dump_n_values, - self.config.out_dir) - logger.info('Finished writing bond measurements to file') + logger.info("Writing bond measurements to file") + self.bondset.dump_values(self.config.dump_n_values, self.config.out_dir) + logger.info("Finished writing bond measurements to file") def train_backmapper(self, resname: str): from mdplus.multiscale import GLIMPS - sel = f'resname {resname}' + + sel = f"resname {resname}" aa_subset_traj = self.in_frame._trajectory.atom_slice( - self.in_frame._trajectory.topology.select(sel)) + self.in_frame._trajectory.topology.select(sel) + ) cg_subset_traj = self.out_frame._trajectory.atom_slice( - self.out_frame._trajectory.topology.select(sel)) + self.out_frame._trajectory.topology.select(sel) + ) - logger.info('Training backmapper') + logger.info("Training backmapper") # Param x_valence is approximate number of bonds per CG bead # Values greater than 2 fail for small molecules e.g. sugar test case backmapper = GLIMPS(x_valence=2) backmapper.fit(cg_subset_traj.xyz, aa_subset_traj.xyz) - logger.info('Finished training backmapper') + logger.info("Finished training backmapper") - backmapper.save(self.get_output_filepath('backmapper.pkl')) + backmapper.save(self.get_output_filepath("backmapper.pkl")) class BooleanAction(argparse.Action): @@ -134,15 +138,16 @@ class BooleanAction(argparse.Action): Based on https://thisdataguy.com/2017/07/03/no-options-with-argparse-and-python/ """ + def __init__(self, option_strings, dest, nargs=None, **kwargs): super().__init__(option_strings, dest, nargs=0, **kwargs) def __call__(self, parser, namespace, values, option_string=None): - setattr(namespace, self.dest, not option_string.startswith('--no-')) + setattr(namespace, self.dest, not option_string.startswith("--no-")) def parse_arguments(arg_list): - # yapf: disable + # fmt: off parser = argparse.ArgumentParser( prog='pycgtool', formatter_class=argparse.ArgumentDefaultsHelpFormatter, @@ -236,7 +241,7 @@ def parse_arguments(arg_list): help=argparse.SUPPRESS) secret_options.add_argument('--cow', default=False, action='store_true', help=argparse.SUPPRESS) - # yapf: enable + # fmt: on args = parser.parse_args(arg_list) @@ -257,15 +262,15 @@ def validate_arguments(args): if not args.dump_measurements: args.dump_measurements = bool(args.bondset) and not bool(args.mapping) logger.info( - 'Argument --dump-measurements has been set because you have provided a bondset but no mapping' + "Argument --dump-measurements has been set because you have provided a bondset but no mapping" ) if not args.mapping and not args.bondset: - raise ArgumentValidationError('One or both of -m and -b is required') + raise ArgumentValidationError("One or both of -m and -b is required") if args.backmapper_resname: logger.warning( - 'Backmapping is an experimental feature and has not yet been fully validated' + "Backmapping is an experimental feature and has not yet been fully validated" ) return args @@ -279,10 +284,12 @@ def main(): logging.basicConfig(level=args.log_level) else: - logging.basicConfig(level=args.log_level, - format='%(message)s', - datefmt='[%X]', - handlers=[RichHandler(rich_tracebacks=True)]) + logging.basicConfig( + level=args.log_level, + format="%(message)s", + datefmt="[%X]", + handlers=[RichHandler(rich_tracebacks=True)], + ) banner = r""" _____ _____ _____ _______ ____ ____ _ @@ -299,37 +306,39 @@ def main(): if args.cow: try: import cowsay - banner = cowsay.cow('PyCGTOOL') + + banner = cowsay.cow("PyCGTOOL") except ImportError: pass else: - logger.info('[bold blue]%s[/]', - textwrap.dedent(banner), - extra={'markup': True}) + logger.info( + "[bold blue]%s[/]", textwrap.dedent(banner), extra={"markup": True} + ) - logger.info(30 * '-') - logger.info('Topology:\t%s', args.topology) - logger.info('Trajectory:\t%s', args.trajectory) - logger.info('Mapping:\t%s', args.mapping) - logger.info('Bondset:\t%s', args.bondset) - logger.info(30 * '-') + logger.info(30 * "-") + logger.info("Topology:\t%s", args.topology) + logger.info("Trajectory:\t%s", args.trajectory) + logger.info("Mapping:\t%s", args.mapping) + logger.info("Bondset:\t%s", args.bondset) + logger.info(30 * "-") try: if args.profile: with cProfile.Profile() as profiler: pycgtool = PyCGTOOL(args) - profiler.dump_stats('gprof.out') + profiler.dump_stats("gprof.out") else: pycgtool = PyCGTOOL(args) elapsed_time = time.time() - start_time - logger.info('Processed %d frames in %.2f s', - pycgtool.out_frame.n_frames, elapsed_time) - logger.info('Finished processing - goodbye!') + logger.info( + "Processed %d frames in %.2f s", pycgtool.out_frame.n_frames, elapsed_time + ) + logger.info("Finished processing - goodbye!") except Exception as exc: logger.exception(exc) diff --git a/pycgtool/bondset.py b/pycgtool/bondset.py index 4910b7d..3a4dca5 100644 --- a/pycgtool/bondset.py +++ b/pycgtool/bondset.py @@ -34,10 +34,13 @@ class Bond: Bond lengths, angles and dihedrals are all equivalent, distinguished by the number of atoms present. """ - def __init__(self, - atoms: typing.Iterable[str], - atom_numbers: typing.Optional[typing.Iterable[int]] = None, - func_form=None): + + def __init__( + self, + atoms: typing.Iterable[str], + atom_numbers: typing.Optional[typing.Iterable[int]] = None, + func_form=None, + ): """Create a single bond definition. :param List[str] atoms: List of atom names defining the bond @@ -62,8 +65,9 @@ def boltzmann_invert(self, temp: float = 310) -> None: :param temp: Temperature at which the simulation was performed """ if len(self.values) == 0: - raise ValueError("No bonds were measured between beads {0}".format( - self.atoms)) + raise ValueError( + "No bonds were measured between beads {0}".format(self.atoms) + ) values = self.values if not isinstance(self.values, np.ndarray): @@ -77,7 +81,7 @@ def boltzmann_invert(self, temp: float = 310) -> None: if len(self.atoms) == 4: two_pi = 2 * np.pi self.eqm -= np.pi - self.eqm = (((self.eqm + np.pi) % two_pi) - np.pi) + self.eqm = ((self.eqm + np.pi) % two_pi) - np.pi try: self.fconst = self._func_form.fconst(values, temp) @@ -89,7 +93,8 @@ def boltzmann_invert(self, temp: float = 310) -> None: def __repr__(self) -> str: try: return "".format( - ", ".join(self.atoms), self.eqm, self.fconst) + ", ".join(self.atoms), self.eqm, self.fconst + ) except (AttributeError, TypeError): return "".format(", ".join(self.atoms)) @@ -99,6 +104,7 @@ class BondSet: BondSet contains a dictionary of lists of Bonds. Each list corresponds to a single molecule. """ + def _get_default_func_forms(self, options): try: @@ -109,33 +115,32 @@ def _get_default_func_forms(self, options): if default_fc: default_forms = [ - 'MartiniDefaultLength', 'MartiniDefaultAngle', - 'MartiniDefaultDihedral' + "MartiniDefaultLength", + "MartiniDefaultAngle", + "MartiniDefaultDihedral", ] else: - default_forms = ['Harmonic', 'CosHarmonic', 'Harmonic'] + default_forms = ["Harmonic", "CosHarmonic", "Harmonic"] functional_forms_map = get_functional_forms() functional_forms = [None, None] functional_forms.extend( - [functional_forms_map[ff].value for ff in default_forms]) + [functional_forms_map[ff].value for ff in default_forms] + ) try: - functional_forms[2] = functional_forms_map[ - options.length_form].value + functional_forms[2] = functional_forms_map[options.length_form].value except AttributeError: pass try: - functional_forms[3] = functional_forms_map[ - options.angle_form].value + functional_forms[3] = functional_forms_map[options.angle_form].value except AttributeError: pass try: - functional_forms[4] = functional_forms_map[ - options.dihedral_form].value + functional_forms[4] = functional_forms_map[options.dihedral_form].value except AttributeError: pass @@ -154,7 +159,7 @@ def __init__(self, filename: PathLike, options): try: self._temperature = options.temperature except AttributeError: - self._temperature = 310. + self._temperature = 310.0 self._functional_forms = self._get_default_func_forms(options) @@ -166,19 +171,26 @@ def __init__(self, filename: PathLike, options): angles_defined = False for atomlist in mol_section: is_angle_or_dihedral = len(atomlist) > 2 - mean_function = circular_mean if is_angle_or_dihedral else np.nanmean - variance_function = circular_variance if is_angle_or_dihedral else np.nanvar + mean_function = ( + circular_mean if is_angle_or_dihedral else np.nanmean + ) + variance_function = ( + circular_variance if is_angle_or_dihedral else np.nanvar + ) # Construct instance of Boltzmann Inversion function and # inject dependencies for mean and variance functions # TODO: Should we allow overriding functional forms per bond? func_form = self._functional_forms[len(atomlist)]( - mean_function, variance_function) + mean_function, variance_function + ) if {x for x in atomlist if atomlist.count(x) > 1}: raise ValueError( - "Defined bond '{0}' contains duplicate atoms". - format(atomlist)) + "Defined bond '{0}' contains duplicate atoms".format( + atomlist + ) + ) mol_bonds.append(Bond(atoms=atomlist, func_form=func_form)) if len(atomlist) > 2: @@ -190,16 +202,24 @@ def __init__(self, filename: PathLike, options): if options.generate_angles: for atomlist in angles: mol_bonds.append( - Bond(atoms=atomlist, - func_form=self._functional_forms[3]( - circular_mean, circular_variance))) + Bond( + atoms=atomlist, + func_form=self._functional_forms[3]( + circular_mean, circular_variance + ), + ) + ) if options.generate_dihedrals: for atomlist in dihedrals: mol_bonds.append( - Bond(atoms=atomlist, - func_form=self._functional_forms[4]( - circular_mean, circular_variance))) + Bond( + atoms=atomlist, + func_form=self._functional_forms[4]( + circular_mean, circular_variance + ), + ) + ) @staticmethod def _create_angles(mol_bonds): @@ -217,7 +237,7 @@ def get_bonds( self, mol: str, natoms: int, - select: typing.Callable[[Bond], bool] = lambda x: True + select: typing.Callable[[Bond], bool] = lambda x: True, ) -> typing.List[Bond]: """Return list of bonds from molecule containing natoms atoms. @@ -230,7 +250,8 @@ def get_bonds( return [bond for bond in self._molecules[mol] if select(bond)] return [ - bond for bond in self._molecules[mol] + bond + for bond in self._molecules[mol] if len(bond.atoms) == natoms and select(bond) ] @@ -242,13 +263,12 @@ def get_bond_lengths(self, mol, with_constr=False): :return: List of bonds """ if with_constr: - return [ - bond for bond in self._molecules[mol] if len(bond.atoms) == 2 - ] + return [bond for bond in self._molecules[mol] if len(bond.atoms) == 2] return [ - bond for bond in self._molecules[mol] if len(bond.atoms) == 2 - and bond.fconst < self._fconst_constr_threshold + bond + for bond in self._molecules[mol] + if len(bond.atoms) == 2 and bond.fconst < self._fconst_constr_threshold ] def get_bond_length_constraints(self, mol): @@ -258,8 +278,9 @@ def get_bond_length_constraints(self, mol): :return: List of bonds """ return [ - bond for bond in self._molecules[mol] if len(bond.atoms) == 2 - and bond.fconst >= self._fconst_constr_threshold + bond + for bond in self._molecules[mol] + if len(bond.atoms) == 2 and bond.fconst >= self._fconst_constr_threshold ] def get_bond_angles(self, mol, exclude_triangle=True): @@ -269,9 +290,7 @@ def get_bond_angles(self, mol, exclude_triangle=True): :param exclude_triangle: Exclude angles that are part of a triangle? :return: List of bonds """ - angles = [ - bond for bond in self._molecules[mol] if len(bond.atoms) == 3 - ] + angles = [bond for bond in self._molecules[mol] if len(bond.atoms) == 3] if exclude_triangle: edges = [ @@ -282,15 +301,14 @@ def get_bond_angles(self, mol, exclude_triangle=True): def is_triangle(atoms): triangle_edges = 0 for j in range(3): - if (atoms[j - 1], - atoms[j]) in edges or (atoms[j], - atoms[j - 1]) in edges: + if (atoms[j - 1], atoms[j]) in edges or ( + atoms[j], + atoms[j - 1], + ) in edges: triangle_edges += 1 return triangle_edges >= 3 - angles = [ - angle for angle in angles if not is_triangle(angle.atoms) - ] + angles = [angle for angle in angles if not is_triangle(angle.atoms)] return angles @@ -332,12 +350,13 @@ def _populate_atom_numbers(self, mapping): ] except ValueError as e: missing = [ - atom for atom in bond.atoms - if atom.lstrip("+-") not in index + atom for atom in bond.atoms if atom.lstrip("+-") not in index ] e.args = ( "Bead(s) {0} do(es) not exist in residue {1}".format( - missing, mol), ) + missing, mol + ), + ) raise def write_itp(self, filename, mapping): @@ -352,22 +371,19 @@ def write_itp(self, filename, mapping): def itp_text(self, mapping): atom_template = { "nomass": "{0:4d} {1:4s} {2:4d} {3:4s} {4:4s} {5:4d} {6:8.3f}", - "mass": - "{0:4d} {1:4s} {2:4d} {3:4s} {4:4s} {5:4d} {6:8.3f} {7:8.3f}" + "mass": "{0:4d} {1:4s} {2:4d} {3:4s} {4:4s} {5:4d} {6:8.3f} {7:8.3f}", } - def write_bond_angle_dih(bonds, - section_header, - print_fconst=True, - multiplicity=None, - rad2deg=False): + def write_bond_angle_dih( + bonds, section_header, print_fconst=True, multiplicity=None, rad2deg=False + ): ret_lines = [] if bonds: ret_lines.append("\n[ {0:s} ]".format(section_header)) for bond in bonds: - line = " ".join([ - "{0:4d}".format(atnum + 1) for atnum in bond.atom_numbers - ]) + line = " ".join( + ["{0:4d}".format(atnum + 1) for atnum in bond.atom_numbers] + ) eqm = math.degrees(bond.eqm) if rad2deg else bond.eqm line += " {0:4d} {1:12.5f}".format(bond.gromacs_type_id, eqm) if print_fconst: @@ -384,20 +400,29 @@ def write_bond_angle_dih(bonds, "; James Graham 2016", "; University of Southampton", "; https://github.com/jag1g13/pycgtool", - ";" - ] # yapf: disable + ";", + ] # fmt: skip # Print molecule for mol in self._molecules: if mol not in mapping: - logger.warning(( - "Molecule '%s' present in bonding file, but not in mapping. " - "Parameters have not been calculated."), mol) + logger.warning( + ( + "Molecule '%s' present in bonding file, but not in mapping. " + "Parameters have not been calculated." + ), + mol, + ) continue if not all(bond.fconst is not None for bond in self._molecules[mol]): - logger.warning(("Molecule '%s' has no measured bond values. " - "Parameters have not been calculated."), mol) + logger.warning( + ( + "Molecule '%s' has no measured bond values. " + "Parameters have not been calculated." + ), + mol, + ) continue ret_lines.append("\n[ moleculetype ]") @@ -408,48 +433,63 @@ def write_bond_angle_dih(bonds, for i, bead in enumerate(mapping[mol], start=1): # atnum type resnum resname atname c-group charge (mass) if isinstance(bead, VirtualMap): - ret_lines.append(atom_template["mass"].format( - i, bead.type, 1, mol, bead.name, i, bead.charge, - bead.mass)) + ret_lines.append( + atom_template["mass"].format( + i, bead.type, 1, mol, bead.name, i, bead.charge, bead.mass + ) + ) else: - ret_lines.append(atom_template["nomass"].format( - i, bead.type, 1, mol, bead.name, i, bead.charge)) + ret_lines.append( + atom_template["nomass"].format( + i, bead.type, 1, mol, bead.name, i, bead.charge + ) + ) virtual_beads = self.get_virtual_beads(mapping[mol]) if len(virtual_beads) != 0: ret_lines.append("\n[ virtual_sitesn ]") - excl_lines = ["\n[ exclusions ]" - ] # Exclusions section for virtual sites + excl_lines = [ + "\n[ exclusions ]" + ] # Exclusions section for virtual sites for vbead in virtual_beads: - cg_ids = sorted([ - bead.num + 1 for bead in mapping[mol] - if bead.name in vbead.atoms - ]) + cg_ids = sorted( + [ + bead.num + 1 + for bead in mapping[mol] + if bead.name in vbead.atoms + ] + ) cg_ids_string = " ".join(map(str, cg_ids)) - ret_lines.append("{0:^6d} {1:^6d} {2}".format( - vbead.num + 1, vbead.gromacs_type_id, cg_ids_string)) - vsite_exclusions = "{} ".format(vbead.num + - 1) + cg_ids_string + ret_lines.append( + "{0:^6d} {1:^6d} {2}".format( + vbead.num + 1, vbead.gromacs_type_id, cg_ids_string + ) + ) + vsite_exclusions = "{} ".format(vbead.num + 1) + cg_ids_string excl_lines.append(vsite_exclusions) ret_lines.extend(excl_lines) + ret_lines.extend(write_bond_angle_dih(self.get_bond_lengths(mol), "bonds")) ret_lines.extend( - write_bond_angle_dih(self.get_bond_lengths(mol), "bonds")) + write_bond_angle_dih(self.get_bond_angles(mol), "angles", rad2deg=True) + ) ret_lines.extend( - write_bond_angle_dih(self.get_bond_angles(mol), - "angles", - rad2deg=True)) + write_bond_angle_dih( + self.get_bond_dihedrals(mol), + "dihedrals", + multiplicity=1, + rad2deg=True, + ) + ) ret_lines.extend( - write_bond_angle_dih(self.get_bond_dihedrals(mol), - "dihedrals", - multiplicity=1, - rad2deg=True)) - ret_lines.extend( - write_bond_angle_dih(self.get_bond_length_constraints(mol), - "constraints", - print_fconst=False)) + write_bond_angle_dih( + self.get_bond_length_constraints(mol), + "constraints", + print_fconst=False, + ) + ) return ret_lines @@ -461,25 +501,27 @@ def apply(self, frame): calc = { 2: mdtraj.compute_distances, 3: mdtraj.compute_angles, - 4: mdtraj.compute_dihedrals + 4: mdtraj.compute_dihedrals, } for mol_name, mol_bonds in self._molecules.items(): for bond in mol_bonds: bond_indices = [] - for prev_residue, residue, next_residue in sliding( - frame.residues): + for prev_residue, residue, next_residue in sliding(frame.residues): adj_res = {"-": prev_residue, "+": next_residue} # Need access to adjacent residues, so can't just iterate over these directly if residue.name == mol_name: try: - bond_indices.append([ - adj_res.get(atom_name[0], residue).atom( - atom_name.lstrip('-+')).index - for atom_name in bond.atoms - ]) + bond_indices.append( + [ + adj_res.get(atom_name[0], residue) + .atom(atom_name.lstrip("-+")) + .index + for atom_name in bond.atoms + ] + ) except AttributeError: # AttributeError is raised when residues on end of chain calc bond to next @@ -497,9 +539,9 @@ def boltzmann_invert(self) -> None: pass @staticmethod - def _get_lines_for_bond_dump(bonds, - target_number: typing.Optional[int] = None, - rad2deg: bool = False) -> typing.List[str]: + def _get_lines_for_bond_dump( + bonds, target_number: typing.Optional[int] = None, rad2deg: bool = False + ) -> typing.List[str]: """Return a dump of bond measurements as a list of lines of text. :param bonds: Iterable of bonds @@ -508,49 +550,53 @@ def _get_lines_for_bond_dump(bonds, :return List[str]: Lines of bond measurements dump """ ret_lines = [] - for row in transpose_and_sample((bond.values for bond in bonds), - n=target_number): + for row in transpose_and_sample( + (bond.values for bond in bonds), n=target_number + ): if rad2deg: row = [math.degrees(val) for val in row] - ret_lines.append((len(row) * '{:12.5f}').format(*row)) + ret_lines.append((len(row) * "{:12.5f}").format(*row)) return ret_lines - def dump_values(self, target_number: int = 10000, - output_dir: typing.Optional[typing.Union[pathlib.Path, str]] = None) -> None: + def dump_values( + self, + target_number: int = 10000, + output_dir: typing.Optional[typing.Union[pathlib.Path, str]] = None, + ) -> None: """Output measured bond values to files for length, angles and dihedrals. :param int target_number: Approx number of sample measurements to output. If None, all samples will be output. :param output_dir: Directory to write output files to. """ if output_dir is None: - output_dir = '.' + output_dir = "." # Cast to Path type output_dir = pathlib.Path(output_dir) for mol in self._molecules: - if mol == 'SOL': + if mol == "SOL": continue bonds = self.get_bond_lengths(mol, with_constr=True) if bonds: lines = BondSet._get_lines_for_bond_dump(bonds, target_number) - file_write_lines(output_dir.joinpath(f'{mol}_length.dat'), lines) + file_write_lines(output_dir.joinpath(f"{mol}_length.dat"), lines) bonds = self.get_bond_angles(mol) if bonds: - lines = BondSet._get_lines_for_bond_dump(bonds, - target_number, - rad2deg=True) - file_write_lines(output_dir.joinpath(f'{mol}_angle.dat'), lines) + lines = BondSet._get_lines_for_bond_dump( + bonds, target_number, rad2deg=True + ) + file_write_lines(output_dir.joinpath(f"{mol}_angle.dat"), lines) bonds = self.get_bond_dihedrals(mol) if bonds: - lines = BondSet._get_lines_for_bond_dump(bonds, - target_number, - rad2deg=True) - file_write_lines(output_dir.joinpath(f'{mol}_dihedral.dat'), lines) + lines = BondSet._get_lines_for_bond_dump( + bonds, target_number, rad2deg=True + ) + file_write_lines(output_dir.joinpath(f"{mol}_dihedral.dat"), lines) def __len__(self): return len(self._molecules) diff --git a/pycgtool/forcefield.py b/pycgtool/forcefield.py index be34b57..8fb6339 100644 --- a/pycgtool/forcefield.py +++ b/pycgtool/forcefield.py @@ -13,7 +13,9 @@ PathLike = typing.Union[pathlib.Path, str] -def copy_files(src_dir: pathlib.Path, dest_dir: pathlib.Path, files: typing.Iterable[str]) -> None: +def copy_files( + src_dir: pathlib.Path, dest_dir: pathlib.Path, files: typing.Iterable[str] +) -> None: """Copy files from one directory to another.""" for f in files: src_path = src_dir.joinpath(f) @@ -25,37 +27,44 @@ class ForceField: """ Class used to output a GROMACS .ff forcefield """ - def __init__(self, name: str, dir_path: PathLike = pathlib.Path('.')): + + def __init__(self, name: str, dir_path: PathLike = pathlib.Path(".")): """ Open a named forcefield directory. If it does not exist it is created. :param str name: Forcefield name to open/create """ - self.directory = pathlib.Path(dir_path).joinpath(f'ff{name}.ff') + self.directory = pathlib.Path(dir_path).joinpath(f"ff{name}.ff") backup_file(self.directory) self.directory.mkdir(parents=True, exist_ok=True) - with open(self.directory.joinpath('forcefield.itp'), 'w') as itp: - print(f'#define _FF_PYCGTOOL_{name}', file=itp) + with open(self.directory.joinpath("forcefield.itp"), "w") as itp: + print(f"#define _FF_PYCGTOOL_{name}", file=itp) print('#include "martini_v2.2.itp"', file=itp) - data_dir = pathlib.Path(__file__).parent.joinpath('data') + data_dir = pathlib.Path(__file__).parent.joinpath("data") # Copy MARTINI files - copy_files(data_dir, self.directory, [ - 'martini_v2.2.itp', - 'watermodels.dat', - 'w.itp', - ]) + copy_files( + data_dir, + self.directory, + [ + "martini_v2.2.itp", + "watermodels.dat", + "w.itp", + ], + ) # Create atomtypes.atp required for correct masses with pdb2gmx - atomtypes_atp = os.path.join(self.directory, 'atomtypes.atp') - with CFG(data_dir.joinpath('martini_v2.2.itp')) as itp, open(atomtypes_atp, 'w') as atomtypes: - for toks in itp['atomtypes']: - print(' '.join(toks), file=atomtypes) + atomtypes_atp = os.path.join(self.directory, "atomtypes.atp") + with CFG(data_dir.joinpath("martini_v2.2.itp")) as itp, open( + atomtypes_atp, "w" + ) as atomtypes: + for toks in itp["atomtypes"]: + print(" ".join(toks), file=atomtypes) - with open(self.directory.joinpath('forcefield.doc'), 'w') as doc: - print(f'PyCGTOOL produced MARTINI force field - {name}', file=doc) + with open(self.directory.joinpath("forcefield.doc"), "w") as doc: + print(f"PyCGTOOL produced MARTINI force field - {name}", file=doc) def write(self, filename: str, mapping, bonds): """ @@ -66,10 +75,10 @@ def write(self, filename: str, mapping, bonds): :param Iterable[Bond] bonds: CG Bonds object """ lines, nterms, cterms = ForceField.write_rtp(mapping, bonds) - file_write_lines(self.directory.joinpath(f'{filename}.rtp'), lines) + file_write_lines(self.directory.joinpath(f"{filename}.rtp"), lines) lines = ForceField.write_r2b(nterms, cterms) - file_write_lines(self.directory.joinpath(f'{filename}.r2b'), lines) + file_write_lines(self.directory.joinpath(f"{filename}.r2b"), lines) @staticmethod def bond_section(bonds, section_header, multiplicity=None): @@ -113,36 +122,38 @@ def write_rtp(mapping, bonds): """ def write_residue(mol_name, mol_mapping, strip=None, prepend=""): - ret_lines = [ - "[ {0} ]".format(prepend + mol_name), - " [ atoms ]" - ] + ret_lines = ["[ {0} ]".format(prepend + mol_name), " [ atoms ]"] for bead in mol_mapping: # name type charge chg-group - ret_lines.append(" {:>4s} {:>4s} {:3.6f} {:4d}".format( - bead.name, bead.type, bead.charge, 0 - )) - - for natoms, (section, multiplicity) in enumerate((("bonds", None), - ("angles", None), - ("dihedrals", 1)), start=2): + ret_lines.append( + " {:>4s} {:>4s} {:3.6f} {:4d}".format( + bead.name, bead.type, bead.charge, 0 + ) + ) + + for natoms, (section, multiplicity) in enumerate( + (("bonds", None), ("angles", None), ("dihedrals", 1)), start=2 + ): if strip is None: bond_list = bonds.get_bonds(mol_name, natoms) else: - bond_list = bonds.get_bonds(mol_name, natoms, select=lambda bond: not any_starts_with(bond, strip)) + bond_list = bonds.get_bonds( + mol_name, + natoms, + select=lambda bond: not any_starts_with(bond, strip), + ) - ret_lines.extend(ForceField.bond_section(bond_list, section, multiplicity)) + ret_lines.extend( + ForceField.bond_section(bond_list, section, multiplicity) + ) return ret_lines n_terms = set() c_terms = set() - rtp_lines = [ - "[ bondedtypes ]", - ("{:4d}" * 8).format(1, 1, 1, 1, 1, 1, 0, 0) - ] + rtp_lines = ["[ bondedtypes ]", ("{:4d}" * 8).format(1, 1, 1, 1, 1, 1, 0, 0)] for mol_name, mol_mapping in mapping.items(): try: @@ -153,14 +164,22 @@ def write_residue(mol_name, mol_mapping, strip=None, prepend=""): needs_terminal_entry = ForceField.needs_terminal_entries(mol_name, bonds) if needs_terminal_entry[0]: - rtp_lines.extend(write_residue(mol_name, mol_mapping, strip="-", prepend="N")) + rtp_lines.extend( + write_residue(mol_name, mol_mapping, strip="-", prepend="N") + ) n_terms.add(mol_name) if needs_terminal_entry[1]: - rtp_lines.extend(write_residue(mol_name, mol_mapping, strip="+", prepend="C")) + rtp_lines.extend( + write_residue(mol_name, mol_mapping, strip="+", prepend="C") + ) c_terms.add(mol_name) if needs_terminal_entry[0]: - rtp_lines.extend(write_residue(mol_name, mol_mapping, strip=("-", "+"), prepend="2")) + rtp_lines.extend( + write_residue( + mol_name, mol_mapping, strip=("-", "+"), prepend="2" + ) + ) return rtp_lines, n_terms, c_terms @@ -177,13 +196,17 @@ def write_r2b(n_terms, c_terms): """ ret_lines = [ "; rtp residue to rtp building block table", - "; main N-ter C-ter 2-ter" + "; main N-ter C-ter 2-ter", ] for resname in sorted(n_terms | c_terms): nter_str = ("N" + resname) if resname in n_terms else "-" cter_str = ("C" + resname) if resname in c_terms else "-" both_ter_str = ("2" + resname) if resname in (n_terms & c_terms) else "-" - ret_lines.append("{0:5s} {0:5s} {1:5s} {2:5s} {3:5s}".format(resname, nter_str, cter_str, both_ter_str)) + ret_lines.append( + "{0:5s} {0:5s} {1:5s} {2:5s} {3:5s}".format( + resname, nter_str, cter_str, both_ter_str + ) + ) return ret_lines diff --git a/pycgtool/frame.py b/pycgtool/frame.py index f1f303a..b4f7ae2 100644 --- a/pycgtool/frame.py +++ b/pycgtool/frame.py @@ -22,6 +22,7 @@ class UnsupportedFormatException(Exception): """Exception raised when a topology/trajectory format cannot be parsed.""" + def __init__(self, msg=None): if msg is None: msg = "Topology/Trajectory format not supported by this reader" @@ -30,6 +31,7 @@ def __init__(self, msg=None): class NonMatchingSystemError(ValueError): """Exception raised when topology and trajectory do not match.""" + def __init__(self, msg=None): if msg is None: msg = "Number of atoms does not match between topology and trajectory files" @@ -40,9 +42,9 @@ def load_traj(filepath: PathLike, **kwargs) -> mdtraj.Trajectory: """Load a trajectory, if a PDB fails with zero box volume disable volume check and try again.""" filepath = pathlib.Path(filepath) - if filepath.suffix.lower() == '.pdb': + if filepath.suffix.lower() == ".pdb": # PDBs have a couple of things that can go wrong - we handle these here... - kwargs.pop('top', None) # Can't specify a topology for `load_pdb` + kwargs.pop("top", None) # Can't specify a topology for `load_pdb` try: return mdtraj.load_pdb(str(filepath), **kwargs) @@ -52,8 +54,8 @@ def load_traj(filepath: PathLike, **kwargs) -> mdtraj.Trajectory: # This can fail if the box volume is zero trajectory = mdtraj.load_pdb(str(filepath), no_boxchk=True, **kwargs) logger.warning( - 'Unitcell has zero volume - periodic boundaries will not be accounted for. ' - 'If the molecule is split by a periodic boundary, results will be incorrect.' + "Unitcell has zero volume - periodic boundaries will not be accounted for. " + "If the molecule is split by a periodic boundary, results will be incorrect." ) return trajectory @@ -63,11 +65,14 @@ def load_traj(filepath: PathLike, **kwargs) -> mdtraj.Trajectory: class Frame: """Load and store data from a simulation trajectory.""" - def __init__(self, - topology_file: typing.Optional[PathLike] = None, - trajectory_file: typing.Optional[PathLike] = None, - frame_start: int = 0, - frame_end: typing.Optional[int] = None): + + def __init__( + self, + topology_file: typing.Optional[PathLike] = None, + trajectory_file: typing.Optional[PathLike] = None, + frame_start: int = 0, + frame_end: typing.Optional[int] = None, + ): """Load a simulation trajectory. :param topology_file: File containing system topology @@ -77,19 +82,24 @@ def __init__(self, """ if topology_file is not None: try: - logging.info('Loading topology file') + logging.info("Loading topology file") self._trajectory = load_traj(topology_file) self._topology = self._trajectory.topology - logging.info('Finished loading topology file') + logging.info("Finished loading topology file") if trajectory_file is not None: try: - logging.info('Loading trajectory file - this may take a while') - self._trajectory = load_traj(trajectory_file, top=self._topology) - self._trajectory = self._slice_trajectory(frame_start, frame_end) + logging.info("Loading trajectory file - this may take a while") + self._trajectory = load_traj( + trajectory_file, top=self._topology + ) + self._trajectory = self._slice_trajectory( + frame_start, frame_end + ) logging.info( - 'Finished loading trajectory file - loaded %d frames', - self._trajectory.n_frames) + "Finished loading trajectory file - loaded %d frames", + self._trajectory.n_frames, + ) except ValueError as exc: raise NonMatchingSystemError from exc @@ -97,7 +107,7 @@ def __init__(self, self._load_trajectory() except OSError as exc: - if 'no loader' in str(exc) or 'format is not supported' in str(exc): + if "no loader" in str(exc) or "format is not supported" in str(exc): raise UnsupportedFormatException from exc raise @@ -107,9 +117,8 @@ def __init__(self, self._topology = mdtraj.Topology() def _slice_trajectory( - self, - frame_start: int = 0, - frame_end: typing.Optional[int] = None) -> mdtraj.Trajectory: + self, frame_start: int = 0, frame_end: typing.Optional[int] = None + ) -> mdtraj.Trajectory: """Slice input simulation trajectory to a subset of frames. :param frame_start: First frame of trajectory to use @@ -177,20 +186,20 @@ def n_frames(self) -> int: """Number of frames in the trajectory.""" return self._trajectory.n_frames - def add_residue(self, - name, - chain: typing.Optional[ - mdtraj.core.topology.Residue] = None, - **kwargs) -> mdtraj.core.topology.Residue: + def add_residue( + self, + name, + chain: typing.Optional[mdtraj.core.topology.Residue] = None, + **kwargs + ) -> mdtraj.core.topology.Residue: """Add a residue to the frame topology. :param name: Name of residue :param chain: MDTraj chain of residue :return: New residue """ - if hasattr(self, '_trajectory'): - raise TypeError( - 'Cannot edit residues if a trajectory has been loaded') + if hasattr(self, "_trajectory"): + raise TypeError("Cannot edit residues if a trajectory has been loaded") if chain is None: try: @@ -202,8 +211,10 @@ def add_residue(self, return self._topology.add_residue(name, chain, **kwargs) def add_atom( - self, name: str, element: typing.Optional[mdtraj.element.Element], - residue: mdtraj.core.topology.Residue + self, + name: str, + element: typing.Optional[mdtraj.element.Element], + residue: mdtraj.core.topology.Residue, ) -> mdtraj.core.topology.Atom: """Add an atom or CG bead to the frame topology. @@ -212,16 +223,14 @@ def add_atom( :param residue: MDTraj residue of atom :return: New atom """ - if hasattr(self, '_trajectory'): - raise TypeError( - 'Cannot edit atoms if a trajectory has been loaded') + if hasattr(self, "_trajectory"): + raise TypeError("Cannot edit atoms if a trajectory has been loaded") return self._topology.add_atom(name, element, residue) - def save(self, - filename: PathLike, - frame_number: typing.Optional[int] = None, - **kwargs) -> None: + def save( + self, filename: PathLike, frame_number: typing.Optional[int] = None, **kwargs + ) -> None: """Write trajctory to file. :param filename: Name of output file @@ -249,14 +258,14 @@ def build_trajectory(self) -> None: optional_values = { attr: getattr(self, attr, None) - for attr in {'time', 'unitcell_lengths', 'unitcell_angles'} - } # yapf: disable + for attr in {"time", "unitcell_lengths", "unitcell_angles"} + } - new_trajectory = mdtraj.Trajectory(xyz, - topology=self._topology, - **optional_values) + new_trajectory = mdtraj.Trajectory( + xyz, topology=self._topology, **optional_values + ) - if hasattr(self, '_trajectory'): + if hasattr(self, "_trajectory"): self._trajectory += new_trajectory else: diff --git a/pycgtool/functionalforms.py b/pycgtool/functionalforms.py index e55df80..f237fe9 100644 --- a/pycgtool/functionalforms.py +++ b/pycgtool/functionalforms.py @@ -21,14 +21,17 @@ def get_functional_forms() -> enum.Enum: name = subclass.__name__ enum_dict[name] = subclass - return enum.Enum('FunctionalForms', enum_dict) + return enum.Enum("FunctionalForms", enum_dict) class FunctionalForm(metaclass=abc.ABCMeta): """Parent class of any functional form used in Boltzmann Inversion to convert variance to a force constant.""" - def __init__(self, - mean_func: typing.Callable = np.nanmean, - variance_func: typing.Callable = np.nanvar): + + def __init__( + self, + mean_func: typing.Callable = np.nanmean, + variance_func: typing.Callable = np.nanvar, + ): """Inject functions for calculating the mean and variance into the Boltzmann Inversion equations. :param mean_func: Function to calculate the mean - default is np.nanmean @@ -37,7 +40,9 @@ def __init__(self, self._mean_func = mean_func self._variance_func = variance_func - def eqm(self, values: typing.Iterable[float], temp: float) -> float: # pylint: disable=unused-argument + def eqm( + self, values: typing.Iterable[float], temp: float + ) -> float: # pylint: disable=unused-argument """Calculate equilibrium value. May be overridden by functional forms. @@ -78,7 +83,8 @@ def gromacs_type_id_by_natoms(cls, natoms: int) -> int: if tipe is None: raise TypeError( f"The functional form {cls.__name__} does not have a defined GROMACS " - f"potential type when used with {natoms} atoms.") + f"potential type when used with {natoms} atoms." + ) return tipe @@ -88,11 +94,12 @@ class Harmonic(FunctionalForm): See http://manual.gromacs.org/documentation/current/reference-manual/functions/bonded-interactions.html#harmonic-potential # noqa """ + # TODO: Consider whether to use improper (type 2) instead, it is actually harmonic gromacs_type_ids = (1, 1, 1) def fconst(self, values: typing.Iterable[float], temp: float) -> float: - rt = 8.314 * temp / 1000. # pylint: disable=invalid-name + rt = 8.314 * temp / 1000.0 # pylint: disable=invalid-name var = self._variance_func(values) return rt / var @@ -104,34 +111,38 @@ class CosHarmonic(FunctionalForm): Uses the transformation in eqn 20 of the above source. """ + gromacs_type_ids = (None, 2, None) def fconst(self, values: typing.Iterable[float], temp: float) -> float: - rt = 8.314 * temp / 1000. # pylint: disable=invalid-name + rt = 8.314 * temp / 1000.0 # pylint: disable=invalid-name mean = self.eqm(values, temp) var = self._variance_func(values) - return rt / (math.sin(mean)**2 * var) + return rt / (math.sin(mean) ** 2 * var) class MartiniDefaultLength(FunctionalForm): """Dummy functional form which returns a fixed force constant.""" + gromacs_type_ids = (1, None, None) def fconst(self, values: typing.Iterable[float], temp: float) -> float: - return 1250. + return 1250.0 class MartiniDefaultAngle(FunctionalForm): """Dummy functional form which returns a fixed force constant.""" + gromacs_type_ids = (None, 2, None) def fconst(self, values: typing.Iterable[float], temp: float) -> float: - return 25. + return 25.0 class MartiniDefaultDihedral(FunctionalForm): """Dummy functional form which returns a fixed force constant.""" + gromacs_type_ids = (None, None, 1) def fconst(self, values: typing.Iterable[float], temp: float) -> float: - return 50. + return 50.0 diff --git a/pycgtool/mapping.py b/pycgtool/mapping.py index 03fd2ab..a02d3e3 100644 --- a/pycgtool/mapping.py +++ b/pycgtool/mapping.py @@ -25,13 +25,16 @@ class BeadMap: """Class holding values relating to the AA->CG transformation for a single bead.""" - def __init__(self, - name: str, - num: int, - type: str = None, - atoms=None, - charge: float = 0, - mass: float = 0): + + def __init__( + self, + name: str, + num: int, + type: str = None, + atoms=None, + charge: float = 0, + mass: float = 0, + ): """Create a single bead mapping. :param str name: The name of the bead @@ -50,10 +53,8 @@ def __init__(self, self.atoms = atoms # NB: Mass weights are added in Mapping.__init__ if an itp file is provided self.weights_dict = { - "geom": np.array([1. / len(atoms) for _ in atoms], - dtype=np.float32), - "first": np.array([1.] + [0. for _ in atoms[1:]], - dtype=np.float32) + "geom": np.array([1.0 / len(atoms) for _ in atoms], dtype=np.float32), + "first": np.array([1.0] + [0.0 for _ in atoms[1:]], dtype=np.float32), } self.weights = self.weights_dict["geom"] @@ -88,7 +89,8 @@ def guess_atom_masses(self) -> None: except KeyError: raise RuntimeError( f"Mass of atom {atom} could not be automatically assigned, " - "map_center=mass is not available.") + "map_center=mass is not available." + ) mass_array[i] = mass @@ -97,7 +99,8 @@ def guess_atom_masses(self) -> None: if not np.all(mass_array): raise RuntimeError( "Some atom masses could not be automatically assigned, " - "map_center=mass is not available") + "map_center=mass is not available" + ) mass_array /= self.mass self.weights_dict["mass"] = mass_array @@ -113,12 +116,7 @@ def __init__(self, name, num, type=None, atoms=None, charge=0): :param List[str] atoms: The CG bead names from which the bead position is determined :param float charge: The net charge on the bead """ - super().__init__(name, - num, - type=type, - atoms=atoms, - charge=charge, - mass=0.) + super().__init__(name, num, type=type, atoms=atoms, charge=charge, mass=0.0) self.gromacs_type_id_dict = {"geom": 1, "mass": 2} self.gromacs_type_id = self.gromacs_type_id_dict["geom"] @@ -133,7 +131,13 @@ class Mapping: Contains a dictionary of lists of BeadMaps. Each list corresponds to a single molecule. """ - def __init__(self, filename: PathLike, options, itp_filename: typing.Optional[PathLike] = None): + + def __init__( + self, + filename: PathLike, + options, + itp_filename: typing.Optional[PathLike] = None, + ): """Read in the AA->CG mapping from a file. :param filename: File from which to read mapping @@ -148,8 +152,7 @@ def __init__(self, filename: PathLike, options, itp_filename: typing.Optional[Pa with CFG(filename) as cfg: for mol_name, mol_section in cfg.items(): - mol_map, manual_charges = self._mol_map_from_section( - mol_section) + mol_map, manual_charges = self._mol_map_from_section(mol_section) self._mappings[mol_name] = mol_map self._manual_charges[mol_name] = manual_charges @@ -157,8 +160,9 @@ def __init__(self, filename: PathLike, options, itp_filename: typing.Optional[Pa if itp_filename is not None: self._load_itp(itp_filename) - if ((self._map_center == "mass" or self._virtual_map_center == "mass") - and not self._masses_are_set): + if ( + self._map_center == "mass" or self._virtual_map_center == "mass" + ) and not self._masses_are_set: self._guess_atom_masses() self._set_bead_weights() @@ -176,16 +180,20 @@ def _load_itp(self, itp_filename: str) -> None: manual_charges = self._manual_charges[mol_name] if manual_charges: logger.warning( - 'Charges assigned in mapping for molecule %s, ignoring itp charges', - mol_name) + "Charges assigned in mapping for molecule %s, ignoring itp charges", + mol_name, + ) - self._itp_section_into_mol_map(mol_map, itp_mol_entry, - manual_charges) + self._itp_section_into_mol_map( + mol_map, itp_mol_entry, manual_charges + ) except KeyError: logger.warning( "No itp information for molecule %s found in %s", - mol_name, itp.filename) + mol_name, + itp.filename, + ) self._masses_are_set = True @@ -196,14 +204,16 @@ def _set_bead_weights(self) -> None: if isinstance(bmap, VirtualMap): bmap.weights = bmap.weights_dict[self._virtual_map_center] bmap.gromacs_type_id = bmap.gromacs_type_id_dict[ - self._virtual_map_center] + self._virtual_map_center + ] else: bmap.weights = bmap.weights_dict[self._map_center] @staticmethod - def _itp_section_into_mol_map(mol_map: typing.List[BeadMap], itp_mol_entry, - manual_charges: bool) -> None: + def _itp_section_into_mol_map( + mol_map: typing.List[BeadMap], itp_mol_entry, manual_charges: bool + ) -> None: atoms = {} for toks in itp_mol_entry["atoms"]: # Store charge and mass @@ -222,38 +232,41 @@ def _itp_section_into_mol_map(mol_map: typing.List[BeadMap], itp_mol_entry, for bead in mol_map: if isinstance(bead, VirtualMap): - mass_array = np.array([ - real_bead.mass - for real_bead in mol_map if real_bead.name in bead - ]) + mass_array = np.array( + [real_bead.mass for real_bead in mol_map if real_bead.name in bead] + ) weights_array = mass_array / sum(mass_array) bead.weights_dict["mass"] = weights_array if not manual_charges: - bead.charge = sum([ - real_bead.charge for real_bead in mol_map - if real_bead.name in bead - ]) + bead.charge = sum( + [ + real_bead.charge + for real_bead in mol_map + if real_bead.name in bead + ] + ) @staticmethod - def _mol_map_from_section( - mol_section) -> typing.Tuple[typing.List[BeadMap], bool]: + def _mol_map_from_section(mol_section) -> typing.Tuple[typing.List[BeadMap], bool]: mol_map = [] manual_charges = False - prefix_to_class = {'@v': VirtualMap} + prefix_to_class = {"@v": VirtualMap} for i, (name, typ, first, *atoms) in enumerate(mol_section): bead_class = BeadMap charge = 0 - if name.startswith('@'): + if name.startswith("@"): try: bead_class = prefix_to_class[name] name, typ, first, *atoms = mol_section[i][1:] except KeyError as exc: - raise ValueError(f'Invalid line prefix "{name}" in mapping file') from exc + raise ValueError( + f'Invalid line prefix "{name}" in mapping file' + ) from exc try: # Allow optional charge in mapping file @@ -266,10 +279,9 @@ def _mol_map_from_section( atoms.insert(0, first) if not atoms: - raise ValueError(f'Bead {name} specification contains no atoms') + raise ValueError(f"Bead {name} specification contains no atoms") - mol_map.append( - bead_class(name, i, type=typ, atoms=atoms, charge=charge)) + mol_map.append(bead_class(name, i, type=typ, atoms=atoms, charge=charge)) return mol_map, manual_charges @@ -300,8 +312,7 @@ def _rename_atoms(self) -> None: for bead in mol_map: bead.atoms = [ - atom_replacements[atom] - if atom in atom_replacements else atom + atom_replacements[atom] if atom in atom_replacements else atom for atom in bead.atoms ] @@ -331,10 +342,14 @@ def _guess_atom_masses(self) -> None: # Do this afterwards as it depends on real atom masses for bead in mol_mapping: if isinstance(bead, VirtualMap): - mass_array = np.array([ - real_bead.mass - for real_bead in mol_mapping if real_bead.name in bead - ], dtype=np.float32) # yapf: disable + mass_array = np.array( + [ + real_bead.mass + for real_bead in mol_mapping + if real_bead.name in bead + ], + dtype=np.float32, + ) weights_array = mass_array / sum(mass_array) bead.weights_dict["mass"] = weights_array @@ -342,12 +357,13 @@ def _guess_atom_masses(self) -> None: self._masses_are_set = True def _cg_frame_setup( - self, aa_residues: typing.Iterable[mdtraj.core.topology.Residue]): + self, aa_residues: typing.Iterable[mdtraj.core.topology.Residue] + ): """Create a new CG Frame and populate beads :param aa_residues: Iterable of atomistic residues to map from :return: New CG Frame instance """ - logger.info('Initialising output frame') + logger.info("Initialising output frame") cg_frame = Frame() missing_mappings = set() @@ -360,7 +376,8 @@ def _cg_frame_setup( missing_mappings.add(aa_res.name) logger.warning( "A mapping has not been provided for '%s' residues, they will not be mapped", - aa_res.name) + aa_res.name, + ) continue @@ -368,7 +385,7 @@ def _cg_frame_setup( for bmap in mol_map: cg_frame.add_atom(bmap.name, None, cg_res) - logger.info('Finished initialising output frame') + logger.info("Finished initialising output frame") return cg_frame def apply(self, frame: Frame, cg_frame: typing.Optional[Frame] = None): @@ -390,9 +407,8 @@ def apply(self, frame: Frame, cg_frame: typing.Optional[Frame] = None): if not np.all(unitcell_lengths): unitcell_lengths = None - logger.info('Applying AA->CG mapping') - residues_to_map = (res for res in frame.residues - if res.name in self._mappings) + logger.info("Applying AA->CG mapping") + residues_to_map = (res for res in frame.residues if res.name in self._mappings) for aa_res, cg_res in zip(residues_to_map, cg_frame.residues): mol_map = self._mappings[aa_res.name] @@ -406,24 +422,24 @@ def apply(self, frame: Frame, cg_frame: typing.Optional[Frame] = None): else: coords = np.array( - [aa_res.atom(atom).coords for atom in bmap], - dtype=np.float32) - bead.coords = calc_coords_weight(ref_coords, coords, - bmap.weights, - unitcell_lengths) + [aa_res.atom(atom).coords for atom in bmap], dtype=np.float32 + ) + bead.coords = calc_coords_weight( + ref_coords, coords, bmap.weights, unitcell_lengths + ) for bead, bmap in zip(cg_res.atoms, mol_map): if isinstance(bmap, VirtualMap): coords = np.array( - [cg_res.atom(atom).coords for atom in bmap], - dtype=np.float32) - bead.coords = calc_coords_weight(coords[0], coords, - bmap.weights, - unitcell_lengths) + [cg_res.atom(atom).coords for atom in bmap], dtype=np.float32 + ) + bead.coords = calc_coords_weight( + coords[0], coords, bmap.weights, unitcell_lengths + ) cg_frame.build_trajectory() - logger.info('Finished applying AA->CG mapping') + logger.info("Finished applying AA->CG mapping") return cg_frame diff --git a/pycgtool/parsers/__init__.py b/pycgtool/parsers/__init__.py index 99af7b3..a454904 100644 --- a/pycgtool/parsers/__init__.py +++ b/pycgtool/parsers/__init__.py @@ -1,7 +1,4 @@ from .cfg import CFG from .itp import ITP -__all__ = [ - 'CFG', - 'ITP' -] +__all__ = ["CFG", "ITP"] diff --git a/pycgtool/parsers/cfg.py b/pycgtool/parsers/cfg.py index 081fa69..060e1a6 100644 --- a/pycgtool/parsers/cfg.py +++ b/pycgtool/parsers/cfg.py @@ -13,6 +13,7 @@ class DuplicateSectionError(KeyError): """Exception used to indicate that a section has appeared twice in a file.""" + def __init__(self, section, filename): msg = f"Section '{section}' appears twice in file '{filename}'." super().__init__(msg) @@ -20,6 +21,7 @@ def __init__(self, section, filename): class NoSectionError(KeyError): """Exception used to indicate that a file contains no sections.""" + def __init__(self, filename): msg = f"File '{filename}' contains no '[]' section headers." super().__init__(msg) @@ -30,6 +32,7 @@ class CFG(collections.OrderedDict, contextlib.AbstractContextManager): Contains a dictionary of Sections. """ + def __init__(self, filepath: typing.Optional[PathLike] = None): """Parse a config file and extract Sections.""" super().__init__() @@ -41,15 +44,15 @@ def __init__(self, filepath: typing.Optional[PathLike] = None): def _read_line(self, line: str, filepath: pathlib.Path) -> str: # Strip comments - line = line.split(';')[0].strip() + line = line.split(";")[0].strip() # Handle include directive - if line.startswith('#include'): + if line.startswith("#include"): include_file = line.split()[1].strip('"') other = type(self)(filepath.parent.joinpath(include_file)) self.update(other) - return '' # Handle include then treat as empty line + return "" # Handle include then treat as empty line return line diff --git a/pycgtool/parsers/itp.py b/pycgtool/parsers/itp.py index 6e19e7d..15b2a12 100644 --- a/pycgtool/parsers/itp.py +++ b/pycgtool/parsers/itp.py @@ -14,6 +14,7 @@ class ITP(CFG): Contains a dictionary of sections for every molecule definition. """ + def _read_file(self, filepath: pathlib.Path) -> None: mol_sections = ["atoms", "bonds", "angles", "dihedrals"] @@ -54,5 +55,8 @@ def _read_file(self, filepath: pathlib.Path) -> None: raise NoSectionError(filepath) else: - logger.info("File '%s' contains unexpected section '%s'", - filepath, curr_section) + logger.info( + "File '%s' contains unexpected section '%s'", + filepath, + curr_section, + ) diff --git a/pycgtool/util.py b/pycgtool/util.py index c308ca9..7ec74bc 100644 --- a/pycgtool/util.py +++ b/pycgtool/util.py @@ -84,10 +84,16 @@ def append_if_not_in(lst, item): if node2.startswith("+"): for pair2 in pairs: if node2.strip("+") == pair2[0] and "+" + pair2[1] not in chain: - append_if_not_in(ret, spare + (node1, node2, "+" + pair2[1])) + append_if_not_in( + ret, spare + (node1, node2, "+" + pair2[1]) + ) - elif node2.strip("+") == pair2[1] and "+" + pair2[0] not in chain: - append_if_not_in(ret, spare + (node1, node2, "+" + pair2[0])) + elif ( + node2.strip("+") == pair2[1] and "+" + pair2[0] not in chain + ): + append_if_not_in( + ret, spare + (node1, node2, "+" + pair2[0]) + ) except AttributeError: pass @@ -98,7 +104,9 @@ def append_if_not_in(lst, item): return ret -def transpose_and_sample(sequence: typing.Iterable, n: typing.Optional[int] = None) -> typing.List: +def transpose_and_sample( + sequence: typing.Iterable, n: typing.Optional[int] = None +) -> typing.List: """Transpose a sequence of lists and sample to provide target number of rows. Skip rows containing non-finite numbers (e.g. NaN). @@ -106,6 +114,7 @@ def transpose_and_sample(sequence: typing.Iterable, n: typing.Optional[int] = No :param sequence: 2d sequence object to transpose :param n: Number of samples to take """ + def no_nans(row): return np.isfinite(row).all() @@ -143,12 +152,12 @@ def backup_file(path: PathLike) -> pathlib.Path: counter = 1 while new_path.exists(): - new_path = path.parent.joinpath(f'#{path.name}.{counter}#') + new_path = path.parent.joinpath(f"#{path.name}.{counter}#") counter += 1 if new_path != path: path.rename(new_path) - logger.warning('Existing file %s backed up as %s', path.name, new_path.name) + logger.warning("Existing file %s backed up as %s", path.name, new_path.name) return new_path @@ -166,7 +175,7 @@ def sliding(vals: typing.Iterable): current = next(it) except StopIteration: - raise EmptyIterableError('Cannot make sliding window over empty iterable') + raise EmptyIterableError("Cannot make sliding window over empty iterable") for nxt in it: yield (prev, current, nxt) @@ -221,7 +230,9 @@ def cmp_whitespace_float(ref_lines, test_lines, rtol=0.01, verbose=False): :return: True if all lines are the same, else False """ diff_lines = [] - for i, (ref_line, test_line) in enumerate(itertools.zip_longest(ref_lines, test_lines)): + for i, (ref_line, test_line) in enumerate( + itertools.zip_longest(ref_lines, test_lines) + ): # Shortcut trivial comparisons if ref_line is None or test_line is None: diff_lines.append((i, ref_line, test_line)) @@ -234,8 +245,9 @@ def cmp_whitespace_float(ref_lines, test_lines, rtol=0.01, verbose=False): test_toks = test_line.split() # Check for float comparison of tokens on line - for ref_tok, test_tok in itertools.zip_longest(map(number_or_string, ref_toks), - map(number_or_string, test_toks)): + for ref_tok, test_tok in itertools.zip_longest( + map(number_or_string, ref_toks), map(number_or_string, test_toks) + ): if ref_tok != test_tok: try: if abs(ref_tok - test_tok) > abs(ref_tok) * rtol: @@ -287,8 +299,9 @@ def any_starts_with(iterable: typing.Iterable, char: str) -> bool: def load_optional_topology( - trajfile: typing.Union[str, pathlib.Path], - topfile: typing.Optional[typing.Union[str, pathlib.Path]] = None) -> mdtraj.Trajectory: + trajfile: typing.Union[str, pathlib.Path], + topfile: typing.Optional[typing.Union[str, pathlib.Path]] = None, +) -> mdtraj.Trajectory: """Load an MDTraj trajectory with or without a separate topology file. :param trajfile: Trajectory file @@ -301,9 +314,11 @@ def load_optional_topology( return mdtraj.load(str(trajfile), top=str(topfile)) -def compare_trajectories(*trajectory_files: typing.Union[str, pathlib.Path], - topology_file: typing.Optional[typing.Union[str, pathlib.Path]] = None, - rtol: float = 0.001) -> bool: +def compare_trajectories( + *trajectory_files: typing.Union[str, pathlib.Path], + topology_file: typing.Optional[typing.Union[str, pathlib.Path]] = None, + rtol: float = 0.001, +) -> bool: """Compare multiple trajectory files for equality. :param trajectory_files: Paths of trajectory file to compare @@ -317,22 +332,22 @@ def compare_trajectories(*trajectory_files: typing.Union[str, pathlib.Path], traj = load_optional_topology(traj_file, topology_file) except ValueError as exc: - raise ValueError('Topology does not match') from exc + raise ValueError("Topology does not match") from exc # Conditions from Trajectory.__hash__ if traj.topology != ref_traj.topology: - raise ValueError('Topology does not match') + raise ValueError("Topology does not match") if len(traj) != len(ref_traj): - raise ValueError('Length does not match') + raise ValueError("Length does not match") if not np.allclose(traj.xyz, ref_traj.xyz, rtol=rtol): - raise ValueError('Coordinates do not match') + raise ValueError("Coordinates do not match") if not np.allclose(traj.time, ref_traj.time, rtol=rtol): - raise ValueError('Time does not match') + raise ValueError("Time does not match") if not np.allclose(traj.unitcell_vectors, ref_traj.unitcell_vectors, rtol=rtol): - raise ValueError('Unitcell does not match') + raise ValueError("Unitcell does not match") return True diff --git a/pyproject.toml b/pyproject.toml index ac46437..bd96781 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -26,7 +26,7 @@ classifiers = [ pycgtool = "pycgtool.__main__:main" [tool.poetry.dependencies] -python = "^3.6" +python = "^3.6.2" wheel = "^0.35.1" numpy = [ { version = "^1.19.1", python = "<3.7" }, # Support for Python 3.6 was dropped in 1.20 @@ -48,7 +48,6 @@ myst-parser = { version = "^0.13.5", optional = true } prospector = "^1.3.0" pytest = "^6.0.1" pytest-cov = "^2.10.1" -yapf = "^0.31.0" vulture = "^2.1" rstcheck = "^3.3.1" flake8 = "^3.8.4" @@ -57,14 +56,12 @@ sphinx-autoapi = "^1.5.1" sphinx-rtd-theme = "^0.5.1" myst-parser = "^0.13.5" tox = "^3.23.0" +black = "^22.1.0" [tool.poetry.extras] backmapping = ["mdplus"] docs = ["Sphinx", "sphinx-autoapi", "sphinx-rtd-theme", "myst-parser"] -[tool.yapf] -column_limit = 110 - [build-system] requires = ["poetry-core>=1.0.0"] build-backend = "poetry.core.masonry.api" diff --git a/tests/test_bondset.py b/tests/test_bondset.py index e98f742..b4bf52c 100644 --- a/tests/test_bondset.py +++ b/tests/test_bondset.py @@ -1,4 +1,3 @@ - import math import os import pathlib @@ -13,8 +12,8 @@ class DummyOptions: constr_threshold = 100000 - map_center = 'geom' - virtual_map_center = 'geom' + map_center = "geom" + virtual_map_center = "geom" angle_default_fc = False generate_angles = True generate_dihedrals = False @@ -34,9 +33,7 @@ def __iter__(self): # TODO add setup and teardown to put all files in a tmp directory class BondSetTest(unittest.TestCase): base_dir = pathlib.Path(__file__).absolute().parent - data_dir = base_dir.joinpath('data') - - # Columns are: eqm value, standard fc, MARTINI defaults fc + data_dir = base_dir.joinpath("data") invert_test_ref_data = [ ( 0.220474419132, 72658.18163, 1250), ( 0.221844516963, 64300.01188, 1250), @@ -55,40 +52,43 @@ class BondSetTest(unittest.TestCase): ( 2.768063749729, 135.50927, 50), (-2.213755550432, 51.13975, 50), ( 1.456495664734, 59.38162, 50), - (-1.826134298998, 279.80889, 50) - ] + (-1.826134298998, 279.80889, 50), + ] # fmt: skip def test_bondset_create(self): - measure = BondSet(self.data_dir.joinpath('sugar.bnd'), DummyOptions) + measure = BondSet(self.data_dir.joinpath("sugar.bnd"), DummyOptions) self.assertEqual(1, len(measure)) - self.assertTrue('ALLA' in measure) - self.assertEqual(18, len(measure['ALLA'])) + self.assertTrue("ALLA" in measure) + self.assertEqual(18, len(measure["ALLA"])) def test_bondset_apply(self): - measure = BondSet(self.data_dir.joinpath('sugar.bnd'), DummyOptions) - frame = Frame(self.data_dir.joinpath('sugar-cg.gro')) + measure = BondSet(self.data_dir.joinpath("sugar.bnd"), DummyOptions) + frame = Frame(self.data_dir.joinpath("sugar-cg.gro")) measure.apply(frame) # First six are bond lengths - self.assertEqual(1, len(measure['ALLA'][0].values)) - self.assertAlmostEqual(0.2225376, measure['ALLA'][0].values[0], - delta=0.2225376 / 500) + self.assertEqual(1, len(measure["ALLA"][0].values)) + self.assertAlmostEqual( + 0.2225376, measure["ALLA"][0].values[0], delta=0.2225376 / 500 + ) # Second six are angles - self.assertEqual(1, len(measure['ALLA'][6].values)) + self.assertEqual(1, len(measure["ALLA"][6].values)) expected = math.radians(77.22779289) - self.assertAlmostEqual(expected, measure['ALLA'][6].values[0], - delta=expected / 500) + self.assertAlmostEqual( + expected, measure["ALLA"][6].values[0], delta=expected / 500 + ) # Final six are dihedrals - self.assertEqual(1, len(measure['ALLA'][12].values)) + self.assertEqual(1, len(measure["ALLA"][12].values)) expected = math.radians(-89.5552903) - self.assertAlmostEqual(expected, measure['ALLA'][12].values[0], - delta=abs(expected) / 500) + self.assertAlmostEqual( + expected, measure["ALLA"][12].values[0], delta=abs(expected) / 500 + ) def test_bondset_remove_triangles(self): - bondset = BondSet(self.data_dir.joinpath('triangle.bnd'), DummyOptions) - angles = bondset.get_bond_angles('TRI', exclude_triangle=False) + bondset = BondSet(self.data_dir.joinpath("triangle.bnd"), DummyOptions) + angles = bondset.get_bond_angles("TRI", exclude_triangle=False) self.assertEqual(3, len(angles)) - angles = bondset.get_bond_angles('TRI', exclude_triangle=True) + angles = bondset.get_bond_angles("TRI", exclude_triangle=True) self.assertEqual(0, len(angles)) def support_check_mean_fc(self, mol_bonds, fc_column_number): @@ -98,87 +98,95 @@ def support_check_mean_fc(self, mol_bonds, fc_column_number): for i, bond in enumerate(mol_bonds): ref = self.invert_test_ref_data - self.assertAlmostEqual(ref[i][0], bond.eqm, - delta=abs(ref[i][0] * accuracy)) - self.assertAlmostEqual(ref[i][fc_column_number], bond.fconst, - delta=abs(ref[i][fc_column_number] * accuracy)) + self.assertAlmostEqual(ref[i][0], bond.eqm, delta=abs(ref[i][0] * accuracy)) + self.assertAlmostEqual( + ref[i][fc_column_number], + bond.fconst, + delta=abs(ref[i][fc_column_number] * accuracy), + ) def test_bondset_boltzmann_invert(self): - measure = BondSet(self.data_dir.joinpath('sugar.bnd'), DummyOptions) - frame = Frame(self.data_dir.joinpath('sugar.gro'), self.data_dir.joinpath('sugar.xtc')) - mapping = Mapping(self.data_dir.joinpath('sugar.map'), DummyOptions) + measure = BondSet(self.data_dir.joinpath("sugar.bnd"), DummyOptions) + frame = Frame( + self.data_dir.joinpath("sugar.gro"), self.data_dir.joinpath("sugar.xtc") + ) + mapping = Mapping(self.data_dir.joinpath("sugar.map"), DummyOptions) cg_frame = mapping.apply(frame) measure.apply(cg_frame) measure.boltzmann_invert() - self.support_check_mean_fc(measure['ALLA'], 1) + self.support_check_mean_fc(measure["ALLA"], 1) def test_bondset_boltzmann_invert_default_fc(self): class DefaultOptions(DummyOptions): default_fc = True - measure = BondSet(self.data_dir.joinpath('sugar.bnd'), DefaultOptions) - frame = Frame(self.data_dir.joinpath('sugar.gro'), self.data_dir.joinpath('sugar.xtc')) - mapping = Mapping(self.data_dir.joinpath('sugar.map'), DefaultOptions) + measure = BondSet(self.data_dir.joinpath("sugar.bnd"), DefaultOptions) + frame = Frame( + self.data_dir.joinpath("sugar.gro"), self.data_dir.joinpath("sugar.xtc") + ) + mapping = Mapping(self.data_dir.joinpath("sugar.map"), DefaultOptions) cg_frame = mapping.apply(frame) measure.apply(cg_frame) measure.boltzmann_invert() - self.support_check_mean_fc(measure['ALLA'], 2) + self.support_check_mean_fc(measure["ALLA"], 2) def test_bondset_boltzmann_invert_manual_default_fc(self): class FuncFormOptions(DummyOptions): - length_form = 'MartiniDefaultLength' - angle_form = 'MartiniDefaultAngle' - dihedral_form = 'MartiniDefaultDihedral' + length_form = "MartiniDefaultLength" + angle_form = "MartiniDefaultAngle" + dihedral_form = "MartiniDefaultDihedral" - measure = BondSet(self.data_dir.joinpath('sugar.bnd'), FuncFormOptions) - frame = Frame(self.data_dir.joinpath('sugar.gro'), self.data_dir.joinpath('sugar.xtc')) - mapping = Mapping(self.data_dir.joinpath('sugar.map'), DummyOptions) + measure = BondSet(self.data_dir.joinpath("sugar.bnd"), FuncFormOptions) + frame = Frame( + self.data_dir.joinpath("sugar.gro"), self.data_dir.joinpath("sugar.xtc") + ) + mapping = Mapping(self.data_dir.joinpath("sugar.map"), DummyOptions) cg_frame = mapping.apply(frame) measure.apply(cg_frame) measure.boltzmann_invert() - self.support_check_mean_fc(measure['ALLA'], 2) + self.support_check_mean_fc(measure["ALLA"], 2) def test_bondset_polymer(self): - bondset = BondSet(self.data_dir.joinpath('polyethene.bnd'), DummyOptions) - frame = Frame(self.data_dir.joinpath('polyethene.gro')) + bondset = BondSet(self.data_dir.joinpath("polyethene.bnd"), DummyOptions) + frame = Frame(self.data_dir.joinpath("polyethene.gro")) bondset.apply(frame) - self.assertEqual(5, len(bondset['ETH'][0].values)) - self.assertEqual(4, len(bondset['ETH'][1].values)) - self.assertEqual(4, len(bondset['ETH'][2].values)) - self.assertEqual(4, len(bondset['ETH'][3].values)) + self.assertEqual(5, len(bondset["ETH"][0].values)) + self.assertEqual(4, len(bondset["ETH"][1].values)) + self.assertEqual(4, len(bondset["ETH"][2].values)) + self.assertEqual(4, len(bondset["ETH"][3].values)) bondset.boltzmann_invert() - self.assertAlmostEqual(0.107, bondset['ETH'][0].eqm, - delta=0.107 / 500) - self.assertAlmostEqual(0.107, bondset['ETH'][1].eqm, - delta=0.107 / 500) + self.assertAlmostEqual(0.107, bondset["ETH"][0].eqm, delta=0.107 / 500) + self.assertAlmostEqual(0.107, bondset["ETH"][1].eqm, delta=0.107 / 500) def test_bondset_pbc(self): - bondset = BondSet(self.data_dir.joinpath('polyethene.bnd'), DummyOptions) - frame = Frame(self.data_dir.joinpath('pbcpolyethene.gro')) + bondset = BondSet(self.data_dir.joinpath("polyethene.bnd"), DummyOptions) + frame = Frame(self.data_dir.joinpath("pbcpolyethene.gro")) bondset.apply(frame) bondset.boltzmann_invert() - for bond in bondset.get_bond_lengths('ETH', True): - self.assertAlmostEqual(1., bond.eqm) + for bond in bondset.get_bond_lengths("ETH", True): + self.assertAlmostEqual(1.0, bond.eqm) self.assertEqual(math.inf, bond.fconst) def test_full_itp_sugar(self): - measure = BondSet(self.data_dir.joinpath('sugar.bnd'), DummyOptions) - frame = Frame(self.data_dir.joinpath('sugar.gro'), self.data_dir.joinpath('sugar.xtc')) - mapping = Mapping(self.data_dir.joinpath('sugar.map'), DummyOptions) + measure = BondSet(self.data_dir.joinpath("sugar.bnd"), DummyOptions) + frame = Frame( + self.data_dir.joinpath("sugar.gro"), self.data_dir.joinpath("sugar.xtc") + ) + mapping = Mapping(self.data_dir.joinpath("sugar.map"), DummyOptions) cg_frame = mapping.apply(frame) @@ -188,23 +196,25 @@ def test_full_itp_sugar(self): with tempfile.TemporaryDirectory() as tmpdir: tmp_path = pathlib.Path(tmpdir) - measure.write_itp(tmp_path.joinpath('sugar_out.itp'), mapping) + measure.write_itp(tmp_path.joinpath("sugar_out.itp"), mapping) self.assertTrue( cmp_file_whitespace_float( - tmp_path.joinpath('sugar_out.itp'), - self.data_dir.joinpath('sugar_out.itp'), + tmp_path.joinpath("sugar_out.itp"), + self.data_dir.joinpath("sugar_out.itp"), rtol=0.005, - verbose=True)) + verbose=True, + ) + ) def test_full_itp_vsites(self): """Test full operation to output of .itp file for molecule with vsites.""" options = DummyOptions() options.generate_angles = False - measure = BondSet(self.data_dir.joinpath('martini3/naphthalene.bnd'), options) - frame = Frame(self.data_dir.joinpath('martini3/naphthalene.gro')) - mapping = Mapping(self.data_dir.joinpath('martini3/naphthalene.map'), options) + measure = BondSet(self.data_dir.joinpath("martini3/naphthalene.bnd"), options) + frame = Frame(self.data_dir.joinpath("martini3/naphthalene.gro")) + mapping = Mapping(self.data_dir.joinpath("martini3/naphthalene.map"), options) cg_frame = mapping.apply(frame) @@ -213,24 +223,27 @@ def test_full_itp_vsites(self): with tempfile.TemporaryDirectory() as tmpdir: tmp_path = pathlib.Path(tmpdir) - measure.write_itp(tmp_path.joinpath('naphthalene_out.itp'), - mapping) + measure.write_itp(tmp_path.joinpath("naphthalene_out.itp"), mapping) self.assertTrue( cmp_file_whitespace_float( - tmp_path.joinpath('naphthalene_out.itp'), - self.data_dir.joinpath('martini3/naphthalene_out.itp'), + tmp_path.joinpath("naphthalene_out.itp"), + self.data_dir.joinpath("martini3/naphthalene_out.itp"), rtol=0.005, - verbose=True)) + verbose=True, + ) + ) def test_duplicate_atoms_in_bond(self): with self.assertRaises(ValueError): - _ = BondSet(self.data_dir.joinpath('duplicate_atoms.bnd'), DummyOptions) + _ = BondSet(self.data_dir.joinpath("duplicate_atoms.bnd"), DummyOptions) def test_dump_bonds(self): - measure = BondSet(self.data_dir.joinpath('sugar.bnd'), DummyOptions) - frame = Frame(self.data_dir.joinpath('sugar.gro'), self.data_dir.joinpath('sugar.xtc')) - mapping = Mapping(self.data_dir.joinpath('sugar.map'), DummyOptions) + measure = BondSet(self.data_dir.joinpath("sugar.bnd"), DummyOptions) + frame = Frame( + self.data_dir.joinpath("sugar.gro"), self.data_dir.joinpath("sugar.xtc") + ) + mapping = Mapping(self.data_dir.joinpath("sugar.map"), DummyOptions) cg_frame = mapping.apply(frame) @@ -238,27 +251,27 @@ def test_dump_bonds(self): measure.boltzmann_invert() measure.dump_values() - filenames = ('ALLA_length.dat', 'ALLA_angle.dat', 'ALLA_dihedral.dat') + filenames = ("ALLA_length.dat", "ALLA_angle.dat", "ALLA_dihedral.dat") for filename in filenames: self.assertTrue( - cmp_file_whitespace_float(self.data_dir.joinpath(filename), - filename, - rtol=0.008, - verbose=True)) + cmp_file_whitespace_float( + self.data_dir.joinpath(filename), filename, rtol=0.008, verbose=True + ) + ) os.remove(filename) def test_get_lines_for_bond_dump(self): expected = [ - ' 0.00000 1.00000 2.00000', - ' 1.00000 2.00000 3.00000', - ' 2.00000 3.00000 4.00000', - ' 3.00000 4.00000 5.00000' + " 0.00000 1.00000 2.00000", + " 1.00000 2.00000 3.00000", + " 2.00000 3.00000 4.00000", + " 3.00000 4.00000 5.00000", ] bonds = [ DummyBond(None, None, None, values=[0, 1, 2, 3]), DummyBond(None, None, None, values=[1, 2, 3, 4]), - DummyBond(None, None, None, values=[2, 3, 4, 5]) + DummyBond(None, None, None, values=[2, 3, 4, 5]), ] output = BondSet._get_lines_for_bond_dump(bonds) @@ -267,16 +280,16 @@ def test_get_lines_for_bond_dump(self): def test_get_lines_for_bond_dump_sample(self): expected = [ - ' 0.00000 1.00000 2.00000', - ' 1.00000 2.00000 3.00000', - ' 2.00000 3.00000 4.00000', - ' 3.00000 4.00000 5.00000' + " 0.00000 1.00000 2.00000", + " 1.00000 2.00000 3.00000", + " 2.00000 3.00000 4.00000", + " 3.00000 4.00000 5.00000", ] bonds = [ DummyBond(None, None, None, values=[0, 1, 2, 3]), DummyBond(None, None, None, values=[1, 2, 3, 4]), - DummyBond(None, None, None, values=[2, 3, 4, 5]) + DummyBond(None, None, None, values=[2, 3, 4, 5]), ] nlines = 2 diff --git a/tests/test_forcefield.py b/tests/test_forcefield.py index 57d5ed8..30e0c11 100644 --- a/tests/test_forcefield.py +++ b/tests/test_forcefield.py @@ -29,7 +29,9 @@ def __contains__(self, item): def get_bonds(self, mol, natoms, select=lambda x: True): if natoms == -1: return [bond for bond in self.bonds if select(bond)] - return [bond for bond in self.bonds if len(bond.atoms) == natoms and select(bond)] + return [ + bond for bond in self.bonds if len(bond.atoms) == natoms and select(bond) + ] def get_bond_lengths(self, *args, **kwargs): return self.get_bonds(None, 2) @@ -44,16 +46,18 @@ def get_bond_dihedrals(self, *args, **kwargs): class ForceFieldTest(unittest.TestCase): def setUp(self): self.bonds = [ - DummyBond(["a", "b"], 1, 100), - DummyBond(["b", "c"], 2, 50), - DummyBond(["c", "+a"], 3, 20), + DummyBond(["a", "b"], 1, 100), + DummyBond(["b", "c"], 2, 50), + DummyBond(["c", "+a"], 3, 20), ] - self.mapping = {"Dummy": [ - DummyBMap("a", "a1", 1), + self.mapping = { + "Dummy": [ + DummyBMap("a", "a1", 1), DummyBMap("b", "b2", -1), - DummyBMap("c", "c3", 0), - ]} + DummyBMap("c", "c3", 0), + ] + } self.bondset = DummyBondSet(self.bonds, "Dummy") @@ -62,7 +66,7 @@ def test_create(self): tmp_dir = pathlib.Path(t) name = "test" - ff_dir = tmp_dir.joinpath('fftest.ff') + ff_dir = tmp_dir.joinpath("fftest.ff") ForceField(name, dir_path=tmp_dir) self.assertTrue(ff_dir.exists()) @@ -76,7 +80,7 @@ def test_bond_section(self): " [ section ]", " a b 1.00000 100.00000", " b c 2.00000 50.00000", - " c +a 3.00000 20.00000" + " c +a 3.00000 20.00000", ] self.assertListEqual(expected, ForceField.bond_section(self.bonds, "section")) @@ -91,7 +95,7 @@ def test_r2b(self): "a a Na Ca 2a ", "b b Nb - - ", "c c - Cc - ", - "d d Nd Cd 2d " + "d d Nd Cd 2d ", ] output = ForceField.write_r2b(nter, cter) @@ -117,7 +121,7 @@ def test_rtp(self): " c c3 0.000000 0", " [ bonds ]", " a b 1.00000 100.00000", - " b c 2.00000 50.00000" + " b c 2.00000 50.00000", ] output, nter, cter = ForceField.write_rtp(self.mapping, self.bondset) @@ -135,5 +139,5 @@ def test_needs_terminal_entries(self): self.assertTrue(cter) -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/tests/test_frame.py b/tests/test_frame.py index 8a98b0a..fafb8db 100644 --- a/tests/test_frame.py +++ b/tests/test_frame.py @@ -22,7 +22,7 @@ def try_remove(filename) -> None: # TODO add ITP parsing tests class FrameTest(unittest.TestCase): base_dir = pathlib.Path(__file__).absolute().parent - data_dir = base_dir.joinpath('data') + data_dir = base_dir.joinpath("data") def check_reference_topology(self, frame, skip_names=True): self.assertEqual(663, frame.natoms) @@ -33,8 +33,8 @@ def check_reference_topology(self, frame, skip_names=True): self.assertEqual(3, residue.n_atoms) if not skip_names: # MDTraj renames water - self.assertEqual('SOL', residue.name) - self.assertEqual('OW', residue.atom(0).name) + self.assertEqual("SOL", residue.name) + self.assertEqual("OW", residue.atom(0).name) def check_reference_frame(self, frame, check_box: bool = True): self.check_reference_topology(frame) @@ -44,122 +44,140 @@ def check_reference_frame(self, frame, check_box: bool = True): np.testing.assert_allclose(atom0_coords, frame.atom(0).coords) if check_box: - np.testing.assert_allclose(box_vectors, frame.unitcell_lengths, - rtol=1e-4) # PDB files are f9.3 + np.testing.assert_allclose( + box_vectors, frame.unitcell_lengths, rtol=1e-4 + ) # PDB files are f9.3 def check_reference_trajectory(self, frame): self.check_reference_topology(frame) - - atom0_coords = np.array([ - [1.176 , 1.1520001 , 1.5860001 ], - [1.1220001 , 1.13 , 1.534 ], - [1.0580001 , 1.1620001 , 1.462 ], - [0.91600007, 1.276 , 1.5580001 ], - [0.73200005, 1.1240001 , 1.286 ], - [0.64000005, 1.2160001 , 1.258 ], - [0.632 , 1.312 , 1.2520001 ], - [0.606 , 1.284 , 1.246 ], - [0.582 , 1.312 , 1.1600001 ], - [0.68200004, 1.22 , 1.25 ], - [0.69600004, 1.33 , 1.21 ], - ], dtype=np.float32) # yapf: disable - - unitcell_lengths = np.array([ - [1.9052 , 1.9052 , 1.9052 ], - [1.9032527, 1.9032527, 1.9032527], - [1.9040661, 1.9040661, 1.9040661], - [1.896811 , 1.896811 , 1.896811 ], - [1.8985983, 1.8985983, 1.8985983], - [1.9033976, 1.9033976, 1.9033976], - [1.8904614, 1.8904614, 1.8904614], - [1.9013108, 1.9013108, 1.9013108], - [1.8946321, 1.8946321, 1.8946321], - [1.898091 , 1.898091 , 1.898091 ], - [1.898684 , 1.898684 , 1.898684 ], - ], dtype=np.float32) # yapf: disable + atom0_coords = np.array( + [ + [1.176 , 1.1520001 , 1.5860001 ], + [1.1220001 , 1.13 , 1.534 ], + [1.0580001 , 1.1620001 , 1.462 ], + [0.91600007, 1.276 , 1.5580001 ], + [0.73200005, 1.1240001 , 1.286 ], + [0.64000005, 1.2160001 , 1.258 ], + [0.632 , 1.312 , 1.2520001 ], + [0.606 , 1.284 , 1.246 ], + [0.582 , 1.312 , 1.1600001 ], + [0.68200004, 1.22 , 1.25 ], + [0.69600004, 1.33 , 1.21 ], + ], + dtype=np.float32, + ) # fmt: skip + unitcell_lengths = np.array( + [ + [1.9052 , 1.9052 , 1.9052 ], + [1.9032527, 1.9032527, 1.9032527], + [1.9040661, 1.9040661, 1.9040661], + [1.896811 , 1.896811 , 1.896811 ], + [1.8985983, 1.8985983, 1.8985983], + [1.9033976, 1.9033976, 1.9033976], + [1.8904614, 1.8904614, 1.8904614], + [1.9013108, 1.9013108, 1.9013108], + [1.8946321, 1.8946321, 1.8946321], + [1.898091 , 1.898091 , 1.898091 ], + [1.898684 , 1.898684 , 1.898684 ], + ], + dtype=np.float32, + ) # fmt: skip np.testing.assert_allclose(atom0_coords, frame.atom(0).coords) - np.testing.assert_allclose(unitcell_lengths, - frame.unitcell_lengths, - rtol=1e-4) # PDB files are f9.3 + np.testing.assert_allclose( + unitcell_lengths, frame.unitcell_lengths, rtol=1e-4 + ) # PDB files are f9.3 def test_frame_create(self): Frame() def test_frame_add_residue(self): frame = Frame() - residue = frame.add_residue('TEST_RESIDUE') + residue = frame.add_residue("TEST_RESIDUE") self.assertTrue(residue is frame.residue(0)) def test_frame_read_gro(self): - frame = Frame(self.data_dir.joinpath('water.gro')) + frame = Frame(self.data_dir.joinpath("water.gro")) self.check_reference_frame(frame) def test_frame_read_pdb(self): - frame = Frame(self.data_dir.joinpath('water.pdb')) + frame = Frame(self.data_dir.joinpath("water.pdb")) self.check_reference_frame(frame) def test_frame_read_pdb_nobox(self): """Test reading a PDB with zero box volume.""" - frame = Frame(self.data_dir.joinpath('water-nobox.pdb')) + frame = Frame(self.data_dir.joinpath("water-nobox.pdb")) self.check_reference_frame(frame, check_box=False) def test_frame_read_zero_box(self): - frame = Frame(self.data_dir.joinpath('polyethene.gro')) + frame = Frame(self.data_dir.joinpath("polyethene.gro")) self.assertIsNone(frame.unitcell_lengths) def test_frame_any_read_unsupported(self): with self.assertRaises(UnsupportedFormatException): - _ = Frame(self.data_dir.joinpath('dppc.map')) + _ = Frame(self.data_dir.joinpath("dppc.map")) def test_frame_output_gro(self): - frame = Frame(self.data_dir.joinpath('water.gro')) + frame = Frame(self.data_dir.joinpath("water.gro")) with tempfile.TemporaryDirectory() as tmpdir: tmp_path = pathlib.Path(tmpdir) - frame.save(tmp_path.joinpath('water-out.gro')) + frame.save(tmp_path.joinpath("water-out.gro")) self.assertTrue( - filecmp.cmp(self.data_dir.joinpath('water.gro'), - tmp_path.joinpath('water-out.gro'))) + filecmp.cmp( + self.data_dir.joinpath("water.gro"), + tmp_path.joinpath("water-out.gro"), + ) + ) def test_frame_read_xtc_numframes(self): - frame = Frame(self.data_dir.joinpath('water.gro'), self.data_dir.joinpath('water.xtc')) + frame = Frame( + self.data_dir.joinpath("water.gro"), self.data_dir.joinpath("water.xtc") + ) self.assertEqual(11, frame.n_frames) def test_frame_read_xtc(self): - frame = Frame(self.data_dir.joinpath('water.gro'), self.data_dir.joinpath('water.xtc')) + frame = Frame( + self.data_dir.joinpath("water.gro"), self.data_dir.joinpath("water.xtc") + ) self.check_reference_trajectory(frame) def test_frame_accept_path(self): """Test that Frame accepts :class:`pathlib.Path` arguments.""" - _ = Frame(self.data_dir.joinpath('water.gro'), - self.data_dir.joinpath('water.xtc')) + _ = Frame( + self.data_dir.joinpath("water.gro"), self.data_dir.joinpath("water.xtc") + ) def test_frame_write_xtc(self): """Test that :class:`Frame` can save a trajectory file.""" - frame = Frame(self.data_dir.joinpath('water.gro'), - self.data_dir.joinpath('water.xtc')) + frame = Frame( + self.data_dir.joinpath("water.gro"), self.data_dir.joinpath("water.xtc") + ) with tempfile.TemporaryDirectory() as tmpdir: tmp_path = pathlib.Path(tmpdir) - frame.save(tmp_path.joinpath('water.xtc')) + frame.save(tmp_path.joinpath("water.xtc")) self.assertTrue( util.compare_trajectories( - self.data_dir.joinpath('water.xtc'), - tmp_path.joinpath('water.xtc'), - topology_file=self.data_dir.joinpath('water.gro'))) + self.data_dir.joinpath("water.xtc"), + tmp_path.joinpath("water.xtc"), + topology_file=self.data_dir.joinpath("water.gro"), + ) + ) def test_raise_nonmatching_system_mdtraj(self): with self.assertRaises(NonMatchingSystemError): - _ = Frame(self.data_dir.joinpath('water.gro'), self.data_dir.joinpath('sugar.xtc')) + _ = Frame( + self.data_dir.joinpath("water.gro"), self.data_dir.joinpath("sugar.xtc") + ) -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/tests/test_functionalforms.py b/tests/test_functionalforms.py index 0266386..f8b13d6 100644 --- a/tests/test_functionalforms.py +++ b/tests/test_functionalforms.py @@ -29,7 +29,7 @@ def fconst(values, temp): return "TestResultFconst" funcs = get_functional_forms() - test_func = funcs['TestFunc'].value + test_func = funcs["TestFunc"].value self.assertEqual("TestResultEqm", test_func.eqm(None, None)) self.assertEqual("TestResultFconst", test_func.fconst(None, None)) @@ -43,18 +43,11 @@ def test_inject_mean_function(self): func = funcs["Harmonic"].value() - np.testing.assert_allclose( - func.eqm(vals, None), np.pi - ) + np.testing.assert_allclose(func.eqm(vals, None), np.pi) - func = funcs["Harmonic"].value( - mean_func=circular_mean - ) + func = funcs["Harmonic"].value(mean_func=circular_mean) - np.testing.assert_allclose( - func.eqm(vals, None), 0, - atol=1e-6 - ) + np.testing.assert_allclose(func.eqm(vals, None), 0, atol=1e-6) def test_inject_variance_function(self): """ @@ -62,19 +55,14 @@ def test_inject_variance_function(self): """ funcs = get_functional_forms() - func = funcs["Harmonic"].value( - variance_func=circular_variance - ) + func = funcs["Harmonic"].value(variance_func=circular_variance) vals = [0, 0.5 * np.pi] ref = func.fconst(vals, 300) vals = [0.25 * np.pi, 1.75 * np.pi] - np.testing.assert_allclose( - func.fconst(vals, 300), ref, - atol=0 - ) + np.testing.assert_allclose(func.fconst(vals, 300), ref, atol=0) -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/tests/test_mapping.py b/tests/test_mapping.py index b8d2d93..273f647 100644 --- a/tests/test_mapping.py +++ b/tests/test_mapping.py @@ -17,18 +17,18 @@ class DummyOptions: class BeadMapTest(unittest.TestCase): def test_beadmap_create(self): """Test that a BeadMap can be created.""" - bead = BeadMap('BEAD', 1, atoms=['ATOM1', 'ATOM2']) + bead = BeadMap("BEAD", 1, atoms=["ATOM1", "ATOM2"]) - self.assertEqual('BEAD', bead.name) + self.assertEqual("BEAD", bead.name) self.assertEqual(1, bead.num) self.assertEqual(2, len(bead)) - self.assertEqual('ATOM1', bead[0]) - self.assertEqual('ATOM2', bead[1]) + self.assertEqual("ATOM1", bead[0]) + self.assertEqual("ATOM2", bead[1]) def test_beadmap_guess_masses(self): """Test that masses can be assigned from atom names.""" - bead = BeadMap('BEAD', 1, atoms=['C1', 'H1', 'H2']) + bead = BeadMap("BEAD", 1, atoms=["C1", "H1", "H2"]) bead.guess_atom_masses() # Total mass of bead @@ -36,173 +36,209 @@ def test_beadmap_guess_masses(self): # Contribution of each atom to bead mass np.testing.assert_allclose( - np.array([12, 1, 1]) / 14, - bead.weights_dict['mass'], - rtol=0.01) # Account for 1% error in approximate masses + np.array([12, 1, 1]) / 14, bead.weights_dict["mass"], rtol=0.01 + ) # Account for 1% error in approximate masses class MappingTest(unittest.TestCase): base_dir = pathlib.Path(__file__).absolute().parent - data_dir = base_dir.joinpath('data') + data_dir = base_dir.joinpath("data") def test_mapping_create(self): """Test that a mapping can be correctly read from a file.""" - mapping = Mapping(self.data_dir.joinpath('water.map'), DummyOptions) + mapping = Mapping(self.data_dir.joinpath("water.map"), DummyOptions) self.assertEqual(2, len(mapping)) # SOL and HOH - self.assertTrue('SOL' in mapping) + self.assertTrue("SOL" in mapping) - sol_map = mapping['SOL'] + sol_map = mapping["SOL"] self.assertEqual(1, len(sol_map)) self.assertEqual(3, len(sol_map[0].atoms)) - self.assertEqual('OW', sol_map[0].atoms[0]) - self.assertEqual('HW1', sol_map[0].atoms[1]) - self.assertEqual('HW2', sol_map[0].atoms[2]) + self.assertEqual("OW", sol_map[0].atoms[0]) + self.assertEqual("HW1", sol_map[0].atoms[1]) + self.assertEqual("HW2", sol_map[0].atoms[2]) def test_mapping_rename(self): """Test that an alternate mapping is created using MDTraj conventions.""" - mapping = Mapping(self.data_dir.joinpath('water.map'), DummyOptions) + mapping = Mapping(self.data_dir.joinpath("water.map"), DummyOptions) self.assertEqual(2, len(mapping)) # SOL and HOH - self.assertTrue('HOH' in mapping) + self.assertTrue("HOH" in mapping) - sol_map = mapping['HOH'] + sol_map = mapping["HOH"] self.assertEqual(1, len(sol_map)) self.assertEqual(3, len(sol_map[0].atoms)) - self.assertEqual('O', sol_map[0].atoms[0]) - self.assertEqual('H1', sol_map[0].atoms[1]) - self.assertEqual('H2', sol_map[0].atoms[2]) + self.assertEqual("O", sol_map[0].atoms[0]) + self.assertEqual("H1", sol_map[0].atoms[1]) + self.assertEqual("H2", sol_map[0].atoms[2]) def test_virtual_mapping_create(self): - mapping = Mapping(self.data_dir.joinpath('martini3/naphthalene.map'), DummyOptions) + mapping = Mapping( + self.data_dir.joinpath("martini3/naphthalene.map"), DummyOptions + ) self.assertEqual(1, len(mapping)) self.assertTrue("NAPH" in mapping) self.assertEqual(5, len(mapping["NAPH"])) self.assertTrue(isinstance(mapping["NAPH"][2], VirtualMap)) self.assertEqual(4, len(mapping["NAPH"][2].atoms)) self.assertEqual("R1", mapping["NAPH"][2].atoms[0]) - self.assertEqual(1, [isinstance(bead, VirtualMap) for bead in mapping["NAPH"]].count(True)) + self.assertEqual( + 1, [isinstance(bead, VirtualMap) for bead in mapping["NAPH"]].count(True) + ) def test_mapping_apply(self): - mapping = Mapping(self.data_dir.joinpath('water.map'), DummyOptions) - frame = Frame(self.data_dir.joinpath('water.gro')) + mapping = Mapping(self.data_dir.joinpath("water.map"), DummyOptions) + frame = Frame(self.data_dir.joinpath("water.gro")) cg_frame = mapping.apply(frame) self.assertEqual(frame.natoms / 3, cg_frame.natoms) cg_frame.save("water-cg.gro") - self.assertTrue(filecmp.cmp(self.data_dir.joinpath('water-cg.gro'), "water-cg.gro")) + self.assertTrue( + filecmp.cmp(self.data_dir.joinpath("water-cg.gro"), "water-cg.gro") + ) os.remove("water-cg.gro") def test_mapping_duplicate_atom_weight(self): """Test that an atom can be duplicated in a bead specification to act as a weighting.""" - frame = Frame(self.data_dir.joinpath('water.gro')) + frame = Frame(self.data_dir.joinpath("water.gro")) - mapping = Mapping(self.data_dir.joinpath('water.map'), DummyOptions) + mapping = Mapping(self.data_dir.joinpath("water.map"), DummyOptions) cg_frame = mapping.apply(frame) - np.testing.assert_allclose(np.array([[0.716, 1.300, 1.198]]), - cg_frame.residue(0).atom(0).coords, atol=0.0005) - - mapping = Mapping(self.data_dir.joinpath('water_double_weight.map'), DummyOptions) + np.testing.assert_allclose( + np.array([[0.716, 1.300, 1.198]]), + cg_frame.residue(0).atom(0).coords, + atol=0.0005, + ) + + mapping = Mapping( + self.data_dir.joinpath("water_double_weight.map"), DummyOptions + ) cg_frame = mapping.apply(frame) - np.testing.assert_allclose(np.array([[0.720, 1.294, 1.195]]), - cg_frame.residue(0).atom(0).coords, atol=0.0005) + np.testing.assert_allclose( + np.array([[0.720, 1.294, 1.195]]), + cg_frame.residue(0).atom(0).coords, + atol=0.0005, + ) def test_mapping_charges(self): - mapping = Mapping(self.data_dir.joinpath('dppc.map'), DummyOptions) + mapping = Mapping(self.data_dir.joinpath("dppc.map"), DummyOptions) self.assertEqual(1, mapping["DPPC"][0].charge) self.assertEqual(-1, mapping["DPPC"][1].charge) def test_mapping_pbc(self): - frame = Frame(self.data_dir.joinpath('pbcwater.gro')) + frame = Frame(self.data_dir.joinpath("pbcwater.gro")) - mapping = Mapping(self.data_dir.joinpath('water.map'), DummyOptions) + mapping = Mapping(self.data_dir.joinpath("water.map"), DummyOptions) cg_frame = mapping.apply(frame) np.testing.assert_allclose(frame.atom(0).coords, cg_frame.atom(0).coords) def test_mapping_weights_geom(self): - frame = Frame(self.data_dir.joinpath('two.gro')) + frame = Frame(self.data_dir.joinpath("two.gro")) - mapping = Mapping(self.data_dir.joinpath('two.map'), DummyOptions) + mapping = Mapping(self.data_dir.joinpath("two.map"), DummyOptions) cg_frame = mapping.apply(frame) - np.testing.assert_allclose(np.array([[1.5, 1.5, 1.5]]), - cg_frame.residue(0).atom(0).coords) + np.testing.assert_allclose( + np.array([[1.5, 1.5, 1.5]]), cg_frame.residue(0).atom(0).coords + ) def test_virtual_mapping_weights_geom(self): - frame = Frame(self.data_dir.joinpath('martini3/four.gro')) + frame = Frame(self.data_dir.joinpath("martini3/four.gro")) - mapping = Mapping(self.data_dir.joinpath('martini3/four.map'), DummyOptions) + mapping = Mapping(self.data_dir.joinpath("martini3/four.map"), DummyOptions) cg_frame = mapping.apply(frame) - np.testing.assert_allclose(np.array([[2.5, 2.5, 2.5]]), - cg_frame.residue(0).atom(2).coords) + np.testing.assert_allclose( + np.array([[2.5, 2.5, 2.5]]), cg_frame.residue(0).atom(2).coords + ) def test_mapping_weights_mass(self): - frame = Frame(self.data_dir.joinpath('two.gro')) + frame = Frame(self.data_dir.joinpath("two.gro")) options = DummyOptions() options.map_center = "mass" - mapping = Mapping(self.data_dir.joinpath('two.map'), options, itp_filename=self.data_dir.joinpath('two.itp')) + mapping = Mapping( + self.data_dir.joinpath("two.map"), + options, + itp_filename=self.data_dir.joinpath("two.itp"), + ) cg_frame = mapping.apply(frame) - np.testing.assert_allclose(np.array([[2., 2., 2.]]), - cg_frame.residue(0).atom(0).coords) + np.testing.assert_allclose( + np.array([[2.0, 2.0, 2.0]]), cg_frame.residue(0).atom(0).coords + ) def test_virtual_mapping_weights_mass(self): - frame = Frame(self.data_dir.joinpath('martini3/four.gro')) + frame = Frame(self.data_dir.joinpath("martini3/four.gro")) options = DummyOptions() options.virtual_map_center = "mass" - mapping = Mapping(self.data_dir.joinpath('martini3/four.map'), - options, - itp_filename=self.data_dir.joinpath('martini3/four.itp')) + mapping = Mapping( + self.data_dir.joinpath("martini3/four.map"), + options, + itp_filename=self.data_dir.joinpath("martini3/four.itp"), + ) cg_frame = mapping.apply(frame) - np.testing.assert_allclose(np.array([[3.0, 3.0, 3.0]]), - cg_frame.residue(0).atom(2).coords) + np.testing.assert_allclose( + np.array([[3.0, 3.0, 3.0]]), cg_frame.residue(0).atom(2).coords + ) def test_mapping_weights_guess_mass(self): - frame = Frame(self.data_dir.joinpath('two.gro')) + frame = Frame(self.data_dir.joinpath("two.gro")) options = DummyOptions() options.map_center = "mass" - mapping = Mapping(self.data_dir.joinpath('two.map'), options) + mapping = Mapping(self.data_dir.joinpath("two.map"), options) cg_frame = mapping.apply(frame) - np.testing.assert_allclose(np.array([[1.922575, 1.922575, 1.922575]], dtype=np.float32), - cg_frame.residue(0).atom(0).coords, rtol=0.01) + np.testing.assert_allclose( + np.array([[1.922575, 1.922575, 1.922575]], dtype=np.float32), + cg_frame.residue(0).atom(0).coords, + rtol=0.01, + ) def test_virtual_mapping_weights_guess_mass(self): - frame = Frame(self.data_dir.joinpath('martini3/four.gro')) + frame = Frame(self.data_dir.joinpath("martini3/four.gro")) options = DummyOptions() options.virtual_map_center = "mass" - mapping = Mapping(self.data_dir.joinpath('martini3/four.map'), options) + mapping = Mapping(self.data_dir.joinpath("martini3/four.map"), options) cg_frame = mapping.apply(frame) - np.testing.assert_allclose(np.array([[2.83337, 2.83337, 2.83337]], dtype=np.float32), - cg_frame.residue(0).atom(2).coords, rtol=0.01) + np.testing.assert_allclose( + np.array([[2.83337, 2.83337, 2.83337]], dtype=np.float32), + cg_frame.residue(0).atom(2).coords, + rtol=0.01, + ) def test_mapping_weights_first(self): - frame = Frame(self.data_dir.joinpath('two.gro')) + frame = Frame(self.data_dir.joinpath("two.gro")) options = DummyOptions() options.map_center = "first" - mapping = Mapping(self.data_dir.joinpath('two.map'), options, itp_filename=self.data_dir.joinpath('two.itp')) + mapping = Mapping( + self.data_dir.joinpath("two.map"), + options, + itp_filename=self.data_dir.joinpath("two.itp"), + ) cg_frame = mapping.apply(frame) - np.testing.assert_allclose(np.array([[1., 1., 1.]]), - cg_frame.residue(0).atom(0).coords) + np.testing.assert_allclose( + np.array([[1.0, 1.0, 1.0]]), cg_frame.residue(0).atom(0).coords + ) def test_mapping_itp_multi(self): - mapping = Mapping(self.data_dir.joinpath('membrane/membrane.map'), - DummyOptions, - itp_filename=self.data_dir.joinpath('membrane/membrane.top')) + mapping = Mapping( + self.data_dir.joinpath("membrane/membrane.map"), + DummyOptions, + itp_filename=self.data_dir.joinpath("membrane/membrane.top"), + ) self.assertAlmostEqual(-1.2, mapping["POPE"][0].charge, delta=0.0001) self.assertAlmostEqual(0, mapping["POPG"][0].charge, delta=0.0001) @@ -213,8 +249,8 @@ def test_empty_result_frame(self): This is instead checked and logged as a warning in the outer script. """ - frame = Frame(self.data_dir.joinpath('sugar.gro')) - mapping = Mapping(self.data_dir.joinpath('water.map'), DummyOptions) + frame = Frame(self.data_dir.joinpath("sugar.gro")) + mapping = Mapping(self.data_dir.joinpath("water.map"), DummyOptions) cg_frame = mapping.apply(frame) diff --git a/tests/test_parsers_cfg.py b/tests/test_parsers_cfg.py index 68e7760..ea20a4a 100644 --- a/tests/test_parsers_cfg.py +++ b/tests/test_parsers_cfg.py @@ -7,46 +7,46 @@ class TestParsersCFG(unittest.TestCase): base_dir = pathlib.Path(__file__).absolute().parent - data_dir = base_dir.joinpath('data') + data_dir = base_dir.joinpath("data") - water_name = 'SOL' + water_name = "SOL" watline = ("W", "P4", "OW", "HW1", "HW2") def test_cfg_with(self): - with CFG(self.data_dir.joinpath('water.map')): + with CFG(self.data_dir.joinpath("water.map")): pass def test_cfg_iterate_sections(self): - with CFG(self.data_dir.joinpath('water.map')) as cfg: + with CFG(self.data_dir.joinpath("water.map")) as cfg: for name in cfg: self.assertEqual(self.water_name, name) def test_cfg_iterate_lines(self): - with CFG(self.data_dir.joinpath('water.map')) as cfg: + with CFG(self.data_dir.joinpath("water.map")) as cfg: for name, section in cfg.items(): self.assertEqual(self.water_name, name) for line in section: self.assertEqual(self.watline, line) def test_cfg_get_section(self): - with CFG(self.data_dir.joinpath('water.map')) as cfg: + with CFG(self.data_dir.joinpath("water.map")) as cfg: self.assertTrue(self.water_name in cfg) for line in cfg[self.water_name]: self.assertEqual(self.watline, line) def test_cfg_duplicate_error(self): with self.assertRaises(DuplicateSectionError): - CFG(self.data_dir.joinpath('twice.cfg')) + CFG(self.data_dir.joinpath("twice.cfg")) def test_include_file(self): - with CFG(self.data_dir.joinpath('martini.map')) as cfg: + with CFG(self.data_dir.joinpath("martini.map")) as cfg: self.assertTrue("DOPC" in cfg) self.assertTrue("GLY" in cfg) def test_error_no_sections(self): with self.assertRaises(NoSectionError): - CFG(self.data_dir.joinpath('nosections.cfg')) + CFG(self.data_dir.joinpath("nosections.cfg")) -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/tests/test_parsers_topology.py b/tests/test_parsers_topology.py index 99133f2..289230d 100644 --- a/tests/test_parsers_topology.py +++ b/tests/test_parsers_topology.py @@ -7,40 +7,40 @@ class TestParsersITP(unittest.TestCase): base_dir = pathlib.Path(__file__).absolute().parent - data_dir = base_dir.joinpath('data') + data_dir = base_dir.joinpath("data") def test_empty_itp(self): itp = ITP() self.assertEqual(0, len(itp)) def test_itp_with(self): - with ITP(self.data_dir.joinpath('membrane/membrane.top')): + with ITP(self.data_dir.joinpath("membrane/membrane.top")): pass def test_itp_duplicate_error(self): with self.assertRaises(DuplicateSectionError): - ITP(self.data_dir.joinpath('membrane/twice.itp')) + ITP(self.data_dir.joinpath("membrane/twice.itp")) def test_itp_include(self): - with ITP(self.data_dir.joinpath('membrane/membrane.top')) as itp: - self.assertIn('CDL2', itp) - self.assertIn('POPE', itp) + with ITP(self.data_dir.joinpath("membrane/membrane.top")) as itp: + self.assertIn("CDL2", itp) + self.assertIn("POPE", itp) def test_read_section(self): pii_line = ["1", "CC3161", "1", "PII", "C13", "1", "0.1400", "12.0110"] - with ITP(self.data_dir.joinpath('membrane/membrane.top')) as itp: + with ITP(self.data_dir.joinpath("membrane/membrane.top")) as itp: self.assertEqual(len(itp["PII"]["atoms"]), 283) self.assertListEqual(list(itp["PII"]["atoms"][0]), pii_line) def test_double_sections(self): - with ITP(self.data_dir.joinpath('two_double_section.itp')) as itp: + with ITP(self.data_dir.joinpath("two_double_section.itp")) as itp: self.assertEqual(len(itp["TWO"]["atoms"]), 2) def test_unknown_sections(self): - with ITP(self.data_dir.joinpath('two_unknown_section.itp')) as itp: + with ITP(self.data_dir.joinpath("two_unknown_section.itp")) as itp: self.assertEqual(len(itp["TWO"]["atoms"]), 2) def test_error_no_sections(self): with self.assertRaises(NoSectionError): - ITP(self.data_dir.joinpath('nosections.cfg')) + ITP(self.data_dir.joinpath("nosections.cfg")) diff --git a/tests/test_pycgtool.py b/tests/test_pycgtool.py index bfecb00..8eb365c 100644 --- a/tests/test_pycgtool.py +++ b/tests/test_pycgtool.py @@ -13,22 +13,24 @@ def get_args(name, out_dir, extra: typing.Optional[typing.Mapping] = None): base_dir = pathlib.Path(__file__).absolute().parent - data_dir = base_dir.joinpath('data') + data_dir = base_dir.joinpath("data") args = [ - data_dir.joinpath(f'{name}.gro'), - data_dir.joinpath(f'{name}.xtc'), + data_dir.joinpath(f"{name}.gro"), + data_dir.joinpath(f"{name}.xtc"), ] kwargs = { - '-m': data_dir.joinpath(f'{name}.map'), - '-b': data_dir.joinpath(f'{name}.bnd'), - '--out-dir': out_dir, + "-m": data_dir.joinpath(f"{name}.map"), + "-b": data_dir.joinpath(f"{name}.bnd"), + "--out-dir": out_dir, } parsed_args = main.parse_arguments( - itertools.chain(map(str, args), - *[[key, str(value)] for key, value in kwargs.items()])) + itertools.chain( + map(str, args), *[[key, str(value)] for key, value in kwargs.items()] + ) + ) if extra is not None: for key, value in extra.items(): @@ -40,36 +42,42 @@ def get_args(name, out_dir, extra: typing.Optional[typing.Mapping] = None): class PycgtoolTest(unittest.TestCase): base_dir = pathlib.Path(__file__).absolute().parent - data_dir = base_dir.joinpath('data') + data_dir = base_dir.joinpath("data") def test_pycgtool_help(self): subprocess.check_call(["python", "-m", "pycgtool", "-h"]) subprocess.check_call(["python", "-m", "pycgtool", "--help"]) def test_pycgtool_version(self): - subprocess.check_call(['python', '-m', 'pycgtool', '-v']) - subprocess.check_call(['python', '-m', 'pycgtool', '--version']) + subprocess.check_call(["python", "-m", "pycgtool", "-v"]) + subprocess.check_call(["python", "-m", "pycgtool", "--version"]) def test_parse_arguments(self): - args = main.parse_arguments([ - 'TOPOLOGY', - '-m', - 'MAP', - '--begin', - '1000', - ]) - - self.assertEqual('TOPOLOGY', args.topology) - self.assertEqual('MAP', args.mapping) + args = main.parse_arguments( + [ + "TOPOLOGY", + "-m", + "MAP", + "--begin", + "1000", + ] + ) + + self.assertEqual("TOPOLOGY", args.topology) + self.assertEqual("MAP", args.mapping) self.assertEqual(1000, args.begin) def test_map_only(self): with tempfile.TemporaryDirectory() as tmpdir: tmp_path = pathlib.Path(tmpdir) - args = get_args('sugar', tmp_path, extra={ - 'output_xtc': True, - 'bnd': None, - }) + args = get_args( + "sugar", + tmp_path, + extra={ + "output_xtc": True, + "bnd": None, + }, + ) # Equivalent to # pycgtool -m --output-xtc @@ -77,14 +85,16 @@ def test_map_only(self): self.assertTrue( util.compare_trajectories( - self.data_dir.joinpath('sugar_out.xtc'), - tmp_path.joinpath('out.xtc'), - topology_file=self.data_dir.joinpath('sugar_out.gro'))) + self.data_dir.joinpath("sugar_out.xtc"), + tmp_path.joinpath("out.xtc"), + topology_file=self.data_dir.joinpath("sugar_out.gro"), + ) + ) def test_full(self): with tempfile.TemporaryDirectory() as tmpdir: tmp_path = pathlib.Path(tmpdir) - args = get_args('sugar', tmp_path) + args = get_args("sugar", tmp_path) # Equivalent to # pycgtool -m -b @@ -95,87 +105,103 @@ def test_full(self): tmp_path.joinpath("out.itp"), self.data_dir.joinpath("sugar_out.itp"), rtol=0.001, - verbose=True)) + verbose=True, + ) + ) self.assertTrue( util.compare_trajectories( - self.data_dir.joinpath('sugar_out.gro'), - tmp_path.joinpath('out.gro'), - rtol=0.001)) + self.data_dir.joinpath("sugar_out.gro"), + tmp_path.joinpath("out.gro"), + rtol=0.001, + ) + ) def test_full_no_traj(self): with tempfile.TemporaryDirectory() as tmpdir: tmp_path = pathlib.Path(tmpdir) - args = get_args('sugar', tmp_path, extra={ - 'trajectory': None, - }) + args = get_args( + "sugar", + tmp_path, + extra={ + "trajectory": None, + }, + ) # Equivalent to # pycgtool -m -b main.PyCGTOOL(args) - self.assertFalse(tmp_path.joinpath('out.itp').exists()) + self.assertFalse(tmp_path.joinpath("out.itp").exists()) self.assertTrue( util.compare_trajectories( - self.data_dir.joinpath('sugar_out.gro'), - tmp_path.joinpath('out.gro'), - rtol=0.001)) + self.data_dir.joinpath("sugar_out.gro"), + tmp_path.joinpath("out.gro"), + rtol=0.001, + ) + ) def test_measure_only(self): with tempfile.TemporaryDirectory() as tmpdir: tmp_path = pathlib.Path(tmpdir) - args = get_args('sugar', tmp_path, extra={ - 'mapping': None, - 'trajectory': None, - }) + args = get_args( + "sugar", + tmp_path, + extra={ + "mapping": None, + "trajectory": None, + }, + ) # Equivalent to # pycgtool -b main.PyCGTOOL(args) # Does not produce itp file - self.assertFalse(tmp_path.joinpath('out.itp').exists()) + self.assertFalse(tmp_path.joinpath("out.itp").exists()) # Check bond dump files against reference - for bond_type in ['length', 'angle', 'dihedral']: - out_file = tmp_path.joinpath(f'ALLA_{bond_type}.dat') + for bond_type in ["length", "angle", "dihedral"]: + out_file = tmp_path.joinpath(f"ALLA_{bond_type}.dat") self.assertTrue(out_file.exists()) - self.assertTrue(util.cmp_file_whitespace_float( - self.data_dir.joinpath(f'ALLA_{bond_type}_one.dat'), - out_file - )) + self.assertTrue( + util.cmp_file_whitespace_float( + self.data_dir.joinpath(f"ALLA_{bond_type}_one.dat"), out_file + ) + ) def test_forcefield(self): with tempfile.TemporaryDirectory() as tmpdir: tmp_path = pathlib.Path(tmpdir) - args = get_args('sugar', - tmp_path, - extra={ - 'output_forcefield': True, - }) + args = get_args( + "sugar", + tmp_path, + extra={ + "output_forcefield": True, + }, + ) # Equivalent to # pycgtool -m -b --output-forcefield main.PyCGTOOL(args) # Does not produce itp file - self.assertFalse(tmp_path.joinpath('out.itp').exists()) + self.assertFalse(tmp_path.joinpath("out.itp").exists()) - out_ff_dir = tmp_path.joinpath('ffout.ff') + out_ff_dir = tmp_path.joinpath("ffout.ff") self.assertTrue(out_ff_dir.is_dir()) # Compare all files in ffout.ff to reference versions for out_file in out_ff_dir.iterdir(): ref_file = self.data_dir.joinpath(out_file) - self.assertTrue( - util.cmp_file_whitespace_float(ref_file, out_file)) + self.assertTrue(util.cmp_file_whitespace_float(ref_file, out_file)) # TODO more tests # TODO test wrong args.end -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/tests/test_util.py b/tests/test_util.py index 76fc44b..2015c3a 100644 --- a/tests/test_util.py +++ b/tests/test_util.py @@ -49,9 +49,9 @@ def test_backup_file(self): tmp_dir = pathlib.Path(t) paths = [ - tmp_dir.joinpath('testfile'), - tmp_dir.joinpath('#testfile.1#'), - tmp_dir.joinpath('#testfile.2#'), + tmp_dir.joinpath("testfile"), + tmp_dir.joinpath("#testfile.1#"), + tmp_dir.joinpath("#testfile.2#"), ] path = paths[0] @@ -85,9 +85,9 @@ def test_backup_directory(self): tmp_dir = pathlib.Path(t) paths = [ - tmp_dir.joinpath('testfile'), - tmp_dir.joinpath('#testfile.1#'), - tmp_dir.joinpath('#testfile.2#'), + tmp_dir.joinpath("testfile"), + tmp_dir.joinpath("#testfile.1#"), + tmp_dir.joinpath("#testfile.2#"), ] path = paths[0] @@ -168,27 +168,31 @@ def test_cmp_whitespace_float(self): def test_cmp_whitespace_float_diff_lengths(self): """Test that lists of different lengths are considered different.""" - ref = ['1'] - test = ['1', '2'] + ref = ["1"] + test = ["1", "2"] self.assertFalse(cmp_whitespace_float(ref, test)) def test_circular_mean(self): values = np.deg2rad(np.array([-175, 165], dtype=np.float32)) - test = np.deg2rad(175.) - self.assertAlmostEqual(circular_mean(values), test, delta=test / 500.) + test = np.deg2rad(175.0) + self.assertAlmostEqual(circular_mean(values), test, delta=test / 500.0) values = np.deg2rad(np.array([165, 145], dtype=np.float32)) - test = np.deg2rad(155.) - self.assertAlmostEqual(circular_mean(values), test, delta=test / 500.) + test = np.deg2rad(155.0) + self.assertAlmostEqual(circular_mean(values), test, delta=test / 500.0) def test_circular_variance(self): values = np.deg2rad(np.array([165, 145], dtype=np.float32)) test_var = np.var(values) - self.assertAlmostEqual(circular_variance(values), test_var, delta=test_var / 500.) + self.assertAlmostEqual( + circular_variance(values), test_var, delta=test_var / 500.0 + ) values = np.deg2rad(np.array([-175, 165], dtype=np.float32)) - self.assertAlmostEqual(circular_variance(values), test_var, delta=test_var / 500.) + self.assertAlmostEqual( + circular_variance(values), test_var, delta=test_var / 500.0 + ) class UtilFileWriteLinesTest(unittest.TestCase): @@ -224,36 +228,38 @@ def test_file_write_lines_append(self): class CompareTrajectoryTest(unittest.TestCase): base_dir = pathlib.Path(__file__).absolute().parent - data_dir = base_dir.joinpath('data') + data_dir = base_dir.joinpath("data") def test_compare_trajectory_single(self): - self.assertTrue(util.compare_trajectories( - self.data_dir.joinpath('sugar.gro'), - self.data_dir.joinpath('sugar.gro') - )) + self.assertTrue( + util.compare_trajectories( + self.data_dir.joinpath("sugar.gro"), self.data_dir.joinpath("sugar.gro") + ) + ) def test_compare_trajectory_single_false(self): with self.assertRaises(ValueError): util.compare_trajectories( - self.data_dir.joinpath('sugar.gro'), - self.data_dir.joinpath('water.gro') + self.data_dir.joinpath("sugar.gro"), self.data_dir.joinpath("water.gro") ) def test_compare_trajectory(self): - self.assertTrue(util.compare_trajectories( - self.data_dir.joinpath('sugar.xtc'), - self.data_dir.joinpath('sugar.xtc'), - topology_file=self.data_dir.joinpath('sugar.gro') - )) + self.assertTrue( + util.compare_trajectories( + self.data_dir.joinpath("sugar.xtc"), + self.data_dir.joinpath("sugar.xtc"), + topology_file=self.data_dir.joinpath("sugar.gro"), + ) + ) def test_compare_trajectory_false(self): with self.assertRaises(ValueError): util.compare_trajectories( - self.data_dir.joinpath('sugar.xtc'), - self.data_dir.joinpath('water.xtc'), - topology_file=self.data_dir.joinpath('sugar.gro') + self.data_dir.joinpath("sugar.xtc"), + self.data_dir.joinpath("water.xtc"), + topology_file=self.data_dir.joinpath("sugar.gro"), ) -if __name__ == '__main__': +if __name__ == "__main__": unittest.main() diff --git a/tox.ini b/tox.ini index ee51981..6a14acf 100644 --- a/tox.ini +++ b/tox.ini @@ -4,8 +4,10 @@ envlist = lint,py3 [testenv:lint] deps = + black flake8 commands = + black --check pycgtool/ tests/ flake8 pycgtool/ tests/ [testenv]