"""Ideal intra-residue distances for the standard amino acids, hydrogens included.

Derived from the idealised residues in mmtbx.monomer_library.idealized_aa - the
_h variants - by measuring every atom pair. Bond cutoffs are element-aware,
because distance alone cannot classify them once hydrogens are present: Se-H
is 1.47 A while the shortest 1,3 pair involving a hydrogen is 1.45 A. What
separates the classes is chemistry, that two hydrogens are never bonded to
each other; with that rule the heavy-heavy classes are separated by 0.146 A
(bonds to 1.984, 1,3 from 2.130) and the ones involving hydrogen by 0.404 A
(bonds to 1.444, 1,3 from 1.848). The generator asserts both.

Hydrogens are here because without them they are the only atoms in a deposited
protein with nothing holding them: two cycles of restrained CGLS-J on crambin
moved 212 of its 419 hydrogens by more than an angstroem, the worst by 121489,
while O, N and S moved at most 0.37.

Atom names are PDB names, which is what mmCIF's _atom_site.label_atom_id
carries, so the join to a loaded structure is direct.

These are geometry, not sigmas: the deposited entries record what SHELXL
achieved, typically 0.016 A on bonds and 0.037 A on 1,3 distances, and those
are what the generator uses as DFIX and DANG targets.

Note the backbone is not identical across residue types in this source - CA-N
ranges over 0.016 A, the size of the restraint sigma itself - so the table is
kept per residue type rather than collapsed to one value.

Regenerate with scratchpad/build_aa_targets.py --with-h against a cctbx
checkout; mmtbx is not needed at run time, only to rebuild this file.
"""

BONDS = {
  'ALA': {
    ('C','CA'): 1.5240, ('C','O'): 1.2319, ('CA','CB'): 1.5202,
    ('CA','HA'): 0.9705, ('CA','N'): 1.4573, ('CB','HB1'): 0.9693,
    ('CB','HB2'): 0.9697, ('CB','HB3'): 0.9703, ('H','N'): 0.8601,
  },
  'ARG': {
    ('C','CA'): 1.5243, ('C','O'): 1.2309, ('CA','CB'): 1.5312,
    ('CA','HA'): 0.9801, ('CA','N'): 1.4571, ('CB','CG'): 1.5260,
    ('CB','HB2'): 0.9692, ('CB','HB3'): 0.9702, ('CD','CG'): 1.5269,
    ('CD','HD2'): 0.9699, ('CD','HD3'): 0.9686, ('CD','NE'): 1.4652,
    ('CG','HG2'): 0.9693, ('CG','HG3'): 0.9702, ('CZ','NE'): 1.3353,
    ('CZ','NH1'): 1.3332, ('CZ','NH2'): 1.3263, ('H','N'): 0.8602,
    ('HE','NE'): 0.8601, ('HH11','NH1'): 0.8597, ('HH12','NH1'): 0.8568,
    ('HH21','NH2'): 0.8607, ('HH22','NH2'): 0.8594,
  },
  'ASN': {
    ('C','CA'): 1.5246, ('C','O'): 1.2313, ('CA','CB'): 1.5296,
    ('CA','HA'): 0.9795, ('CA','N'): 1.4577, ('CB','CG'): 1.5160,
    ('CB','HB2'): 0.9698, ('CB','HB3'): 0.9703, ('CG','ND2'): 1.3281,
    ('CG','OD1'): 1.2307, ('H','N'): 0.8600, ('HD21','ND2'): 0.8601,
    ('HD22','ND2'): 0.8597,
  },
  'ASP': {
    ('C','CA'): 1.5240, ('C','O'): 1.2309, ('CA','CB'): 1.5301,
    ('CA','HA'): 0.9702, ('CA','N'): 1.4573, ('CB','CG'): 1.5168,
    ('CB','HB2'): 0.9690, ('CB','HB3'): 0.9698, ('CG','OD1'): 1.1848,
    ('CG','OD2'): 1.3304, ('H','N'): 0.8596, ('HD2','OD2'): 0.9484,
  },
  'CYS': {
    ('C','CA'): 1.5248, ('C','O'): 1.2310, ('CA','CB'): 1.5295,
    ('CA','HA'): 0.9702, ('CA','N'): 1.4575, ('CB','HB2'): 0.9697,
    ('CB','HB3'): 0.9700, ('CB','SG'): 1.8085, ('H','N'): 0.8599,
    ('HG','SG'): 1.1999,
  },
  'GLN': {
    ('C','CA'): 1.5252, ('C','O'): 1.2307, ('CA','CB'): 1.5295,
    ('CA','HA'): 0.9801, ('CA','N'): 1.4576, ('CB','CG'): 1.5213,
    ('CB','HB2'): 0.9702, ('CB','HB3'): 0.9700, ('CD','CG'): 1.5157,
    ('CD','NE2'): 1.3284, ('CD','OE1'): 1.2311, ('CG','HG2'): 0.9700,
    ('CG','HG3'): 0.9700, ('H','N'): 0.8598, ('HE21','NE2'): 0.8604,
    ('HE22','NE2'): 0.8596,
  },
  'GLU': {
    ('C','CA'): 1.5247, ('C','O'): 1.2305, ('CA','CB'): 1.5294,
    ('CA','HA'): 0.9803, ('CA','N'): 1.4573, ('CB','CG'): 1.5208,
    ('CB','HB2'): 0.9698, ('CB','HB3'): 0.9706, ('CD','CG'): 1.5165,
    ('CD','OE1'): 1.1852, ('CD','OE2'): 1.3293, ('CG','HG2'): 0.9693,
    ('CG','HG3'): 0.9697, ('H','N'): 0.8605, ('HE2','OE2'): 0.9486,
  },
  'GLY': {
    ('C','CA'): 1.5163, ('C','O'): 1.2309, ('CA','HA2'): 0.9704,
    ('CA','HA3'): 0.9697, ('CA','N'): 1.4501, ('H','N'): 0.8594,
  },
  'HIS': {
    ('C','CA'): 1.5254, ('C','O'): 1.2306, ('CA','CB'): 1.5290,
    ('CA','HA'): 0.9800, ('CA','N'): 1.4580, ('CB','CG'): 1.4970,
    ('CB','HB2'): 0.9703, ('CB','HB3'): 0.9698, ('CD2','CG'): 1.3541,
    ('CD2','HD2'): 0.9301, ('CD2','NE2'): 1.3736, ('CE1','HE1'): 0.9308,
    ('CE1','ND1'): 1.3209, ('CE1','NE2'): 1.3211, ('CG','ND1'): 1.3778,
    ('H','N'): 0.8601, ('HD1','ND1'): 0.8602, ('HE2','NE2'): 0.8597,
  },
  'ILE': {
    ('C','CA'): 1.5263, ('C','O'): 1.2314, ('CA','CB'): 1.5432,
    ('CA','HA'): 0.9701, ('CA','N'): 1.4571, ('CB','CG1'): 1.5338,
    ('CB','CG2'): 1.5235, ('CB','HB'): 0.9701, ('CD1','CG1'): 1.5179,
    ('CD1','HD11'): 0.9704, ('CD1','HD12'): 0.9703, ('CD1','HD13'): 0.9698,
    ('CG1','HG12'): 0.9704, ('CG1','HG13'): 0.9695, ('CG2','HG21'): 0.9702,
    ('CG2','HG22'): 0.9702, ('CG2','HG23'): 0.9700, ('H','N'): 0.8604,
  },
  'LEU': {
    ('C','CA'): 1.5243, ('C','O'): 1.2315, ('CA','CB'): 1.5308,
    ('CA','HA'): 0.9699, ('CA','N'): 1.4577, ('CB','CG'): 1.5326,
    ('CB','HB2'): 0.9699, ('CB','HB3'): 0.9698, ('CD1','CG'): 1.5207,
    ('CD1','HD11'): 0.9704, ('CD1','HD12'): 0.9695, ('CD1','HD13'): 0.9704,
    ('CD2','CG'): 1.5233, ('CD2','HD21'): 0.9701, ('CD2','HD22'): 0.9697,
    ('CD2','HD23'): 0.9701, ('CG','HG'): 0.9694, ('H','N'): 0.8601,
  },
  'LYS': {
    ('C','CA'): 1.5242, ('C','O'): 1.2309, ('CA','CB'): 1.5299,
    ('CA','HA'): 0.9806, ('CA','N'): 1.4574, ('CB','CG'): 1.5202,
    ('CB','HB2'): 0.9708, ('CB','HB3'): 0.9698, ('CD','CE'): 1.5201,
    ('CD','CG'): 1.5198, ('CD','HD2'): 0.9703, ('CD','HD3'): 0.9699,
    ('CE','HE2'): 0.9695, ('CE','HE3'): 0.9700, ('CE','NZ'): 1.4884,
    ('CG','HG2'): 0.9702, ('CG','HG3'): 0.9694, ('H','N'): 0.8601,
    ('HZ1','NZ'): 0.8901, ('HZ2','NZ'): 0.8903, ('HZ3','NZ'): 0.8901,
  },
  'MET': {
    ('C','CA'): 1.5245, ('C','O'): 1.2310, ('CA','CB'): 1.5294,
    ('CA','HA'): 0.9698, ('CA','N'): 1.4575, ('CB','CG'): 1.5206,
    ('CB','HB2'): 0.9702, ('CB','HB3'): 0.9696, ('CE','HE1'): 0.9702,
    ('CE','HE2'): 0.9694, ('CE','HE3'): 0.9702, ('CE','SD'): 1.7911,
    ('CG','HG2'): 0.9700, ('CG','HG3'): 0.9697, ('CG','SD'): 1.8031,
    ('H','N'): 0.8600,
  },
  'MSE': {
    ('C','CA'): 1.5237, ('C','O'): 1.2312, ('CA','CB'): 1.5300,
    ('CA','HA'): 0.9700, ('CA','N'): 1.4569, ('CB','CG'): 1.5207,
    ('CB','HB2'): 0.9696, ('CB','HB3'): 0.9702, ('CE','HE1'): 0.9692,
    ('CE','HE2'): 0.9700, ('CE','HE3'): 0.9702, ('CE','SE'): 1.9501,
    ('CG','HG2'): 0.9697, ('CG','HG3'): 0.9698, ('CG','SE'): 1.9499,
    ('H','N'): 0.8605,
  },
  'PHE': {
    ('C','CA'): 1.5242, ('C','O'): 1.2312, ('CA','CB'): 1.5305,
    ('CA','HA'): 0.9797, ('CA','N'): 1.4572, ('CB','CG'): 1.5016,
    ('CB','HB2'): 0.9698, ('CB','HB3'): 0.9704, ('CD1','CE1'): 1.3826,
    ('CD1','CG'): 1.3850, ('CD1','HD1'): 0.9292, ('CD2','CE2'): 1.3825,
    ('CD2','CG'): 1.3860, ('CD2','HD2'): 0.9302, ('CE1','CZ'): 1.3805,
    ('CE1','HE1'): 0.9304, ('CE2','CZ'): 1.3806, ('CE2','HE2'): 0.9295,
    ('CZ','HZ'): 0.9301, ('H','N'): 0.8605,
  },
  'PRO': {
    ('C','CA'): 1.5254, ('C','O'): 1.2312, ('CA','CB'): 1.5306,
    ('CA','HA'): 0.9806, ('CA','N'): 1.4661, ('CB','CG'): 1.4867,
    ('CB','HB2'): 0.9707, ('CB','HB3'): 0.9703, ('CD','CG'): 1.5006,
    ('CD','HD2'): 0.9704, ('CD','HD3'): 0.9699, ('CD','N'): 1.4739,
    ('CG','HG2'): 0.9698, ('CG','HG3'): 0.9703,
  },
  'PYL': {
    ('C','CA'): 1.5242, ('C','O'): 1.2312, ('C2','CA2'): 1.5251,
    ('C2','NZ'): 1.3323, ('C2','O2'): 1.2078, ('CA','CB'): 1.5213,
    ('CA','HA'): 0.9698, ('CA','N'): 1.4582, ('CA2','CG2'): 1.5481,
    ('CA2','HA2'): 0.9698, ('CA2','N2'): 1.4606, ('CB','CG'): 1.5274,
    ('CB','HB2'): 0.9702, ('CB','HB3'): 0.9696, ('CB2','CG2'): 1.5247,
    ('CB2','HB12'): 0.9703, ('CB2','HB22'): 0.9703, ('CB2','HB32'): 0.9698,
    ('CD','CE'): 1.5245, ('CD','CG'): 1.5299, ('CD','HD2'): 0.9700,
    ('CD','HD3'): 0.9706, ('CD2','CE2'): 1.5072, ('CD2','CG2'): 1.5402,
    ('CD2','HD22'): 0.9702, ('CD2','HD32'): 0.9705, ('CE','HE2'): 0.9694,
    ('CE','HE3'): 0.9702, ('CE','NZ'): 1.4563, ('CE2','HE22'): 0.9295,
    ('CE2','N2'): 1.2517, ('CG','HG2'): 0.9697, ('CG','HG3'): 0.9698,
    ('CG2','HG22'): 0.9704, ('H','N'): 0.8600, ('HZ','NZ'): 0.8604,
  },
  'SEC': {
    ('C','CA'): 1.5237, ('C','O'): 1.2314, ('CA','CB'): 1.5211,
    ('CA','HA'): 0.9394, ('CA','N'): 1.4570, ('CB','HB2'): 0.9394,
    ('CB','HB3'): 0.9391, ('CB','SE'): 1.9841, ('H','N'): 0.8676,
    ('HE','SE'): 1.4444,
  },
  'SER': {
    ('C','CA'): 1.5243, ('C','O'): 1.2308, ('CA','CB'): 1.5301,
    ('CA','HA'): 0.9697, ('CA','N'): 1.4577, ('CB','HB2'): 0.9699,
    ('CB','HB3'): 0.9700, ('CB','OG'): 1.4171, ('H','N'): 0.8601,
    ('HG','OG'): 0.8504,
  },
  'THR': {
    ('C','CA'): 1.5243, ('C','O'): 1.2308, ('CA','CB'): 1.5405,
    ('CA','HA'): 0.9695, ('CA','N'): 1.4579, ('CB','CG2'): 1.5223,
    ('CB','HB'): 0.9701, ('CB','OG1'): 1.4327, ('CG2','HG21'): 0.9699,
    ('CG2','HG22'): 0.9700, ('CG2','HG23'): 0.9704, ('H','N'): 0.8600,
    ('HG1','OG1'): 0.8504,
  },
  'TRP': {
    ('C','CA'): 1.5247, ('C','O'): 1.2309, ('CA','CB'): 1.5300,
    ('CA','HA'): 0.9804, ('CA','N'): 1.4572, ('CB','CG'): 1.4976,
    ('CB','HB2'): 0.9695, ('CB','HB3'): 0.9693, ('CD1','CG'): 1.3646,
    ('CD1','HD1'): 0.9298, ('CD1','NE1'): 1.3738, ('CD2','CE2'): 1.4086,
    ('CD2','CE3'): 1.3988, ('CD2','CG'): 1.4336, ('CE2','CZ2'): 1.3928,
    ('CE2','NE1'): 1.3700, ('CE3','CZ3'): 1.3831, ('CE3','HE3'): 0.9297,
    ('CH2','CZ2'): 1.3682, ('CH2','CZ3'): 1.4012, ('CH2','HH2'): 0.9299,
    ('CZ2','HZ2'): 0.9304, ('CZ3','HZ3'): 0.9295, ('H','N'): 0.8605,
    ('HE1','NE1'): 0.8596,
  },
  'TYR': {
    ('C','CA'): 1.5249, ('C','O'): 1.2303, ('CA','CB'): 1.5302,
    ('CA','HA'): 0.9699, ('CA','N'): 1.4575, ('CB','CG'): 1.5118,
    ('CB','HB2'): 0.9701, ('CB','HB3'): 0.9694, ('CD1','CE1'): 1.3817,
    ('CD1','CG'): 1.3895, ('CD1','HD1'): 0.9301, ('CD2','CE2'): 1.3821,
    ('CD2','CG'): 1.3896, ('CD2','HD2'): 0.9293, ('CE1','CZ'): 1.3794,
    ('CE1','HE1'): 0.9306, ('CE2','CZ'): 1.3787, ('CE2','HE2'): 0.9300,
    ('CZ','OH'): 1.3757, ('H','N'): 0.8599, ('HH','OH'): 0.8507,
  },
  'UNK': {
    ('C','CA'): 1.5246, ('C','O'): 1.2313, ('C','OXT'): 1.2312,
    ('CA','CB'): 1.5285, ('CA','HA'): 0.9703, ('CA','N'): 1.4578,
    ('CB','CG'): 1.5197, ('CB','HB1'): 0.9705, ('CB','HB2'): 0.9708,
    ('CG','HG1'): 0.9704, ('CG','HG2'): 0.9704, ('CG','HG3'): 0.9696,
    ('H','N'): 0.8606,
  },
  'VAL': {
    ('C','CA'): 1.5252, ('C','O'): 1.2301, ('CA','CB'): 1.5417,
    ('CA','HA'): 0.9699, ('CA','N'): 1.4576, ('CB','CG1'): 1.5241,
    ('CB','CG2'): 1.5233, ('CB','HB'): 0.9698, ('CG1','HG11'): 0.9700,
    ('CG1','HG12'): 0.9693, ('CG1','HG13'): 0.9704, ('CG2','HG21'): 0.9704,
    ('CG2','HG22'): 0.9698, ('CG2','HG23'): 0.9698, ('H','N'): 0.8599,
  },
}

ANGLES = {
  'ALA': {
    ('C','CB'): 2.4994, ('C','HA'): 2.0464, ('C','N'): 2.4524,
    ('CA','H'): 1.9704, ('CA','HB1'): 2.0517, ('CA','HB2'): 2.0521,
    ('CA','HB3'): 2.0515, ('CA','O'): 2.4001, ('CB','HA'): 2.0425,
    ('CB','N'): 2.4424, ('HA','N'): 1.9988, ('HB1','HB2'): 1.5880,
    ('HB1','HB3'): 1.5891, ('HB2','HB3'): 1.5882,
  },
  'ARG': {
    ('C','CB'): 2.5003, ('C','HA'): 2.0537, ('C','N'): 2.4527,
    ('CA','CG'): 2.5703, ('CA','H'): 1.9701, ('CA','HB2'): 2.0570,
    ('CA','HB3'): 2.0588, ('CA','O'): 2.4000, ('CB','CD'): 2.5416,
    ('CB','HA'): 2.0625, ('CB','HG2'): 2.0564, ('CB','HG3'): 2.0591,
    ('CB','N'): 2.4542, ('CD','CZ'): 2.4960, ('CD','HE'): 2.0075,
    ('CD','HG2'): 2.0461, ('CD','HG3'): 2.0473, ('CG','HB2'): 2.0401,
    ('CG','HB3'): 2.0430, ('CG','HD2'): 2.0525, ('CG','HD3'): 2.0655,
    ('CG','NE'): 2.4875, ('CZ','HE'): 1.8884, ('CZ','HH11'): 1.9031,
    ('CZ','HH12'): 1.9327, ('CZ','HH21'): 1.9082, ('CZ','HH22'): 1.9081,
    ('HA','N'): 2.0061, ('HB2','HB3'): 1.5853, ('HD2','HD3'): 1.5835,
    ('HD2','NE'): 1.9856, ('HD3','NE'): 2.0029, ('HG2','HG3'): 1.5884,
    ('HH11','HH12'): 1.4772, ('HH21','HH22'): 1.4890, ('NE','NH1'): 2.3375,
    ('NE','NH2'): 2.2928, ('NH1','NH2'): 2.2884,
  },
  'ASN': {
    ('C','CB'): 2.4989, ('C','HA'): 2.0512, ('C','N'): 2.4663,
    ('CA','CG'): 2.5337, ('CA','H'): 1.9712, ('CA','HB2'): 2.0611,
    ('CA','HB3'): 2.0616, ('CA','O'): 2.4005, ('CB','HA'): 2.0559,
    ('CB','N'): 2.4517, ('CB','ND2'): 2.4199, ('CB','OD1'): 2.3937,
    ('CG','HB2'): 2.0376, ('CG','HB3'): 2.0369, ('CG','HD21'): 1.9098,
    ('CG','HD22'): 1.9089, ('HA','N'): 2.0039, ('HB2','HB3'): 1.5896,
    ('HD21','HD22'): 1.4893, ('ND2','OD1'): 2.2453,
  },
  'ASP': {
    ('C','CB'): 2.5003, ('C','HA'): 2.0470, ('C','N'): 2.4540,
    ('CA','CG'): 2.5348, ('CA','H'): 1.9705, ('CA','HB2'): 2.0608,
    ('CA','HB3'): 2.0609, ('CA','O'): 2.3994, ('CB','HA'): 2.0524,
    ('CB','N'): 2.4521, ('CB','OD1'): 2.3280, ('CB','OD2'): 2.4490,
    ('CG','HB2'): 2.0382, ('CG','HB3'): 2.0373, ('CG','HD2'): 1.8614,
    ('HA','N'): 1.9998, ('HB2','HB3'): 1.5891, ('OD1','OD2'): 2.2114,
  },
  'CYS': {
    ('C','CB'): 2.5000, ('C','HA'): 2.0476, ('C','N'): 2.4542,
    ('CA','H'): 1.9708, ('CA','HB2'): 2.0565, ('CA','HB3'): 2.0570,
    ('CA','O'): 2.4007, ('CA','SG'): 2.8064, ('CB','HA'): 2.0525,
    ('CB','HG'): 2.4742, ('CB','N'): 2.4527, ('HA','N'): 1.9995,
    ('HB2','HB3'): 1.5867, ('HB2','SG'): 2.2975, ('HB3','SG'): 2.2978,
  },
  'GLN': {
    ('C','CB'): 2.5024, ('C','HA'): 2.0555, ('C','N'): 2.4515,
    ('CA','CG'): 2.5621, ('CA','H'): 1.9706, ('CA','HB2'): 2.0578,
    ('CA','HB3'): 2.0573, ('CA','O'): 2.4009, ('CB','CD'): 2.5273,
    ('CB','HA'): 2.0596, ('CB','HG2'): 2.0539, ('CB','HG3'): 2.0561,
    ('CB','N'): 2.4520, ('CD','HE21'): 1.9093, ('CD','HE22'): 1.9093,
    ('CD','HG2'): 2.0371, ('CD','HG3'): 2.0343, ('CG','HB2'): 2.0378,
    ('CG','HB3'): 2.0379, ('CG','NE2'): 2.4204, ('CG','OE1'): 2.3937,
    ('HA','N'): 2.0078, ('HB2','HB3'): 1.5864, ('HE21','HE22'): 1.4901,
    ('HG2','HG3'): 1.5894, ('NE2','OE1'): 2.2455,
  },
  'GLU': {
    ('C','CB'): 2.4999, ('C','HA'): 2.0552, ('C','N'): 2.4547,
    ('CA','CG'): 2.5583, ('CA','H'): 1.9704, ('CA','HB2'): 2.0574,
    ('CA','HB3'): 2.0581, ('CA','O'): 2.4005, ('CB','CD'): 2.5271,
    ('CB','HA'): 2.0586, ('CB','HG2'): 2.0529, ('CB','HG3'): 2.0532,
    ('CB','N'): 2.4523, ('CD','HE2'): 1.8600, ('CD','HG2'): 2.0374,
    ('CD','HG3'): 2.0365, ('CG','HB2'): 2.0380, ('CG','HB3'): 2.0381,
    ('CG','OE1'): 2.3275, ('CG','OE2'): 2.4479, ('HA','N'): 2.0064,
    ('HB2','HB3'): 1.5873, ('HG2','HG3'): 1.5892, ('OE1','OE2'): 2.2110,
  },
  'GLY': {
    ('C','HA2'): 2.0430, ('C','HA3'): 2.0430, ('C','N'): 2.4610,
    ('CA','H'): 1.9637, ('CA','O'): 2.3930, ('HA2','HA3'): 1.5751,
    ('HA2','N'): 1.9964, ('HA3','N'): 1.9962,
  },
  'HIS': {
    ('C','CB'): 2.5004, ('C','HA'): 2.0549, ('C','N'): 2.4544,
    ('CA','CG'): 2.5347, ('CA','H'): 1.9710, ('CA','HB2'): 2.0578,
    ('CA','HB3'): 2.0575, ('CA','O'): 2.4009, ('CB','CD2'): 2.5971,
    ('CB','HA'): 2.0595, ('CB','N'): 2.4524, ('CB','ND1'): 2.5233,
    ('CD2','CE1'): 2.1928, ('CD2','HE2'): 2.0000, ('CD2','ND1'): 2.1837,
    ('CE1','CG'): 2.2024, ('CE1','HD1'): 1.9488, ('CE1','HE2'): 1.9504,
    ('CG','HB2'): 2.0175, ('CG','HB3'): 2.0175, ('CG','HD1'): 2.0024,
    ('CG','HD2'): 2.0476, ('CG','NE2'): 2.1954, ('HA','N'): 2.0072,
    ('HB2','HB3'): 1.5877, ('HD2','NE2'): 2.0661, ('HE1','ND1'): 2.0126,
    ('HE1','NE2'): 2.0123, ('ND1','NE2'): 2.1429,
  },
  'ILE': {
    ('C','CB'): 2.5029, ('C','HA'): 2.0450, ('C','N'): 2.4596,
    ('CA','CG1'): 2.5282, ('CA','CG2'): 2.5136, ('CA','H'): 1.9710,
    ('CA','HB'): 2.0683, ('CA','O'): 2.4015, ('CB','CD1'): 2.5609,
    ('CB','HA'): 2.0614, ('CB','HG12'): 2.0629, ('CB','HG13'): 2.0673,
    ('CB','HG21'): 2.0588, ('CB','HG22'): 2.0544, ('CB','HG23'): 2.0556,
    ('CB','N'): 2.4797, ('CD1','HG12'): 2.0324, ('CD1','HG13'): 2.0307,
    ('CG1','CG2'): 2.5120, ('CG1','HB'): 2.0592, ('CG1','HD11'): 2.0503,
    ('CG1','HD12'): 2.0524, ('CG1','HD13'): 2.0485, ('CG2','HB'): 2.0498,
    ('HA','N'): 1.9965, ('HD11','HD12'): 1.5897, ('HD11','HD13'): 1.5897,
    ('HD12','HD13'): 1.5871, ('HG12','HG13'): 1.5861, ('HG21','HG22'): 1.5869,
    ('HG21','HG23'): 1.5903, ('HG22','HG23'): 1.5869,
  },
  'LEU': {
    ('C','CB'): 2.4999, ('C','HA'): 2.0451, ('C','N'): 2.4518,
    ('CA','CG'): 2.6096, ('CA','H'): 1.9710, ('CA','HB2'): 2.0512,
    ('CA','HB3'): 2.0520, ('CA','O'): 2.4005, ('CB','CD1'): 2.5068,
    ('CB','CD2'): 2.5249, ('CB','HA'): 2.0572, ('CB','HG'): 2.0603,
    ('CB','N'): 2.4538, ('CD1','CD2'): 2.5032, ('CD1','HG'): 2.0372,
    ('CD2','HG'): 2.0401, ('CG','HB2'): 2.0415, ('CG','HB3'): 2.0410,
    ('CG','HD11'): 2.0528, ('CG','HD12'): 2.0522, ('CG','HD13'): 2.0529,
    ('CG','HD21'): 2.0558, ('CG','HD22'): 2.0567, ('CG','HD23'): 2.0537,
    ('HA','N'): 2.0002, ('HB2','HB3'): 1.5812, ('HD11','HD12'): 1.5885,
    ('HD11','HD13'): 1.5893, ('HD12','HD13'): 1.5892, ('HD21','HD22'): 1.5889,
    ('HD21','HD23'): 1.5889, ('HD22','HD23'): 1.5868,
  },
  'LYS': {
    ('C','CB'): 2.5002, ('C','HA'): 2.0547, ('C','N'): 2.4543,
    ('CA','CG'): 2.5589, ('CA','H'): 1.9705, ('CA','HB2'): 2.0582,
    ('CA','HB3'): 2.0582, ('CA','O'): 2.4001, ('CB','CD'): 2.5125,
    ('CB','HA'): 2.0592, ('CB','HG2'): 2.0550, ('CB','HG3'): 2.0555,
    ('CB','N'): 2.4524, ('CD','HE2'): 2.0538, ('CD','HE3'): 2.0533,
    ('CD','HG2'): 2.0436, ('CD','HG3'): 2.0432, ('CD','NZ'): 2.4953,
    ('CE','CG'): 2.5124, ('CE','HD2'): 2.0444, ('CE','HD3'): 2.0435,
    ('CE','HZ1'): 1.9779, ('CE','HZ2'): 1.9784, ('CE','HZ3'): 1.9784,
    ('CG','HB2'): 2.0379, ('CG','HB3'): 2.0380, ('CG','HD2'): 2.0552,
    ('CG','HD3'): 2.0553, ('HA','N'): 2.0074, ('HB2','HB3'): 1.5864,
    ('HD2','HD3'): 1.5914, ('HE2','HE3'): 1.5904, ('HE2','NZ'): 2.0138,
    ('HE3','NZ'): 2.0139, ('HG2','HG3'): 1.5913, ('HZ1','HZ2'): 1.4490,
    ('HZ1','HZ3'): 1.4488, ('HZ2','HZ3'): 1.4491,
  },
  'MET': {
    ('C','CB'): 2.4992, ('C','HA'): 2.0563, ('C','N'): 2.4516,
    ('CA','CG'): 2.5581, ('CA','H'): 1.9709, ('CA','HB2'): 2.0574,
    ('CA','HB3'): 2.0576, ('CA','O'): 2.4006, ('CB','HA'): 2.0490,
    ('CB','HG2'): 2.0529, ('CB','HG3'): 2.0526, ('CB','N'): 2.4515,
    ('CB','SD'): 2.7722, ('CE','CG'): 2.7711, ('CG','HB2'): 2.0380,
    ('CG','HB3'): 2.0373, ('HA','N'): 1.9963, ('HB2','HB3'): 1.5869,
    ('HE1','HE2'): 1.5886, ('HE1','HE3'): 1.5889, ('HE1','SD'): 2.2976,
    ('HE2','HE3'): 1.5887, ('HE2','SD'): 2.2971, ('HE3','SD'): 2.2975,
    ('HG2','HG3'): 1.5889, ('HG2','SD'): 2.2963, ('HG3','SD'): 2.2965,
  },
  'MSE': {
    ('C','CB'): 2.4981, ('C','HA'): 2.0555, ('C','N'): 2.4508,
    ('CA','CG'): 2.5588, ('CA','H'): 1.9701, ('CA','HB2'): 2.0582,
    ('CA','HB3'): 2.0582, ('CA','O'): 2.3999, ('CB','HA'): 2.0490,
    ('CB','HG2'): 2.0525, ('CB','HG3'): 2.0534, ('CB','N'): 2.4517,
    ('CB','SE'): 2.8988, ('CE','CG'): 2.9641, ('CG','HB2'): 2.0378,
    ('CG','HB3'): 2.0375, ('HA','N'): 1.9970, ('HB2','HB3'): 1.5868,
    ('HE1','HE2'): 1.5887, ('HE1','HE3'): 1.5885, ('HE1','SE'): 2.4434,
    ('HE2','HE3'): 1.5889, ('HE2','SE'): 2.4438, ('HE3','SE'): 2.4439,
    ('HG2','HG3'): 1.5893, ('HG2','SE'): 2.4315, ('HG3','SE'): 2.4312,
  },
  'PHE': {
    ('C','CB'): 2.5002, ('C','HA'): 2.0545, ('C','N'): 2.4539,
    ('CA','CG'): 2.5402, ('CA','H'): 1.9704, ('CA','HB2'): 2.0591,
    ('CA','HB3'): 2.0592, ('CA','O'): 2.3998, ('CB','CD1'): 2.5085,
    ('CB','CD2'): 2.5097, ('CB','HA'): 2.0594, ('CB','N'): 2.4529,
    ('CD1','CD2'): 2.3837, ('CD1','CZ'): 2.3921, ('CD1','HE1'): 2.0163,
    ('CD2','CZ'): 2.3916, ('CD2','HE2'): 2.0154, ('CE1','CE2'): 2.3901,
    ('CE1','CG'): 2.4062, ('CE1','HD1'): 2.0107, ('CE1','HZ'): 2.0142,
    ('CE2','CG'): 2.4072, ('CE2','HD2'): 2.0117, ('CE2','HZ'): 2.0141,
    ('CG','HB2'): 2.0211, ('CG','HB3'): 2.0218, ('CG','HD1'): 2.0137,
    ('CG','HD2'): 2.0150, ('CZ','HE1'): 2.0141, ('CZ','HE2'): 2.0140,
    ('HA','N'): 2.0062, ('HB2','HB3'): 1.5877,
  },
  'PRO': {
    ('C','CB'): 2.5092, ('C','HA'): 2.0771, ('C','N'): 2.4851,
    ('CA','CD'): 2.4376, ('CA','CG'): 2.3872, ('CA','HB2'): 2.0717,
    ('CA','HB3'): 2.0714, ('CA','O'): 2.3798, ('CB','CD'): 2.3825,
    ('CB','HA'): 2.0796, ('CB','HG2'): 2.0290, ('CB','HG3'): 2.0291,
    ('CB','N'): 2.3469, ('CD','HG2'): 2.0533, ('CD','HG3'): 2.0540,
    ('CG','HB2'): 2.0441, ('CG','HB3'): 2.0443, ('CG','HD2'): 2.0517,
    ('CG','HD3'): 2.0510, ('CG','N'): 2.3350, ('HA','N'): 2.0341,
    ('HB2','HB3'): 1.5976, ('HD2','HD3'): 1.6040, ('HD2','N'): 2.0274,
    ('HD3','N'): 2.0272, ('HG2','HG3'): 1.5951,
  },
  'PYL': {
    ('C','CB'): 2.5010, ('C','HA'): 2.0543, ('C','N'): 2.4516,
    ('C2','CE'): 2.4513, ('C2','CG2'): 2.5612, ('C2','HA2'): 2.0114,
    ('C2','HZ'): 1.8926, ('C2','N2'): 2.4949, ('CA','CG'): 2.5559,
    ('CA','H'): 1.9708, ('CA','HB2'): 2.0436, ('CA','HB3'): 2.0396,
    ('CA','O'): 2.3999, ('CA2','CB2'): 2.5813, ('CA2','CD2'): 2.4152,
    ('CA2','CE2'): 2.2210, ('CA2','HG22'): 2.0615, ('CA2','NZ'): 2.4299,
    ('CA2','O2'): 2.3639, ('CB','CD'): 2.5465, ('CB','HA'): 2.0388,
    ('CB','HG2'): 2.0615, ('CB','HG3'): 2.0575, ('CB','N'): 2.4460,
    ('CB2','CD2'): 2.5838, ('CB2','HG22'): 2.0478, ('CD','HE2'): 2.0741,
    ('CD','HE3'): 2.0739, ('CD','HG2'): 2.0618, ('CD','HG3'): 2.0713,
    ('CD','NZ'): 2.4475, ('CD2','HE22'): 2.1587, ('CD2','HG22'): 2.0639,
    ('CD2','N2'): 2.3490, ('CE','CG'): 2.5472, ('CE','HD2'): 2.0555,
    ('CE','HD3'): 2.0571, ('CE','HZ'): 2.0217, ('CE2','CG2'): 2.3693,
    ('CE2','HD22'): 2.0810, ('CE2','HD32'): 2.0474, ('CG','HB2'): 2.0612,
    ('CG','HB3'): 2.0757, ('CG','HD2'): 2.0654, ('CG','HD3'): 2.0694,
    ('CG2','HA2'): 2.0943, ('CG2','HB12'): 2.0796, ('CG2','HB22'): 2.0691,
    ('CG2','HB32'): 2.0788, ('CG2','HD22'): 2.1243, ('CG2','HD32'): 2.1072,
    ('CG2','N2'): 2.4235, ('HA','N'): 1.9944, ('HA2','N2'): 1.9812,
    ('HB12','HB22'): 1.5748, ('HB12','HB32'): 1.5676, ('HB2','HB3'): 1.5589,
    ('HB22','HB32'): 1.5746, ('HD2','HD3'): 1.5557, ('HD22','HD32'): 1.5600,
    ('HE2','HE3'): 1.5581, ('HE2','NZ'): 1.9980, ('HE22','N2'): 1.9014,
    ('HE3','NZ'): 1.9978, ('HG2','HG3'): 1.5566, ('NZ','O2'): 2.2471,
  },
  'SEC': {
    ('C','CB'): 2.5004, ('C','HA'): 2.0315, ('C','N'): 2.4500,
    ('CA','H'): 1.9764, ('CA','HB2'): 2.0493, ('CA','HB3'): 2.0455,
    ('CA','O'): 2.3999, ('CA','SE'): 2.9041, ('CB','HA'): 2.0176,
    ('CB','HE'): 2.5769, ('CB','N'): 2.4456, ('HA','N'): 1.9717,
    ('HB2','HB3'): 1.5341, ('HB2','SE'): 2.4304, ('HB3','SE'): 2.4469,
  },
  'SER': {
    ('C','CB'): 2.5006, ('C','HA'): 2.0473, ('C','N'): 2.4542,
    ('CA','H'): 1.9707, ('CA','HB2'): 2.0604, ('CA','HB3'): 2.0604,
    ('CA','O'): 2.3997, ('CA','OG'): 2.4298, ('CB','HA'): 2.0522,
    ('CB','HG'): 1.8849, ('CB','N'): 2.4524, ('HA','N'): 1.9995,
    ('HB2','HB3'): 1.5893, ('HB2','OG'): 1.9601, ('HB3','OG'): 1.9603,
  },
  'THR': {
    ('C','CB'): 2.4920, ('C','HA'): 2.0476, ('C','N'): 2.4546,
    ('CA','CG2'): 2.5185, ('CA','H'): 1.9711, ('CA','HB'): 2.0746,
    ('CA','O'): 2.3997, ('CA','OG1'): 2.4314, ('CB','HA'): 2.0611,
    ('CB','HG1'): 1.9003, ('CB','HG21'): 2.0667, ('CB','HG22'): 2.0644,
    ('CB','HG23'): 2.0656, ('CB','N'): 2.4766, ('CG2','HB'): 2.0468,
    ('CG2','OG1'): 2.4128, ('HA','N'): 1.9995, ('HB','OG1'): 1.9787,
    ('HG21','HG22'): 1.5790, ('HG21','HG23'): 1.5801, ('HG22','HG23'): 1.5789,
  },
  'TRP': {
    ('C','CB'): 2.5003, ('C','HA'): 2.0549, ('C','N'): 2.4540,
    ('CA','CG'): 2.5321, ('CA','H'): 1.9704, ('CA','HB2'): 2.0583,
    ('CA','HB3'): 2.0588, ('CA','O'): 2.4005, ('CB','CD1'): 2.5620,
    ('CB','CD2'): 2.6212, ('CB','HA'): 2.0592, ('CB','N'): 2.4528,
    ('CD1','CD2'): 2.2382, ('CD1','CE2'): 2.2324, ('CD1','HE1'): 1.9996,
    ('CD2','CZ2'): 2.4550, ('CD2','CZ3'): 2.3927, ('CD2','HE3'): 2.0369,
    ('CD2','NE1'): 2.2404, ('CE2','CE3'): 2.4173, ('CE2','CG'): 2.2883,
    ('CE2','CH2'): 2.3600, ('CE2','HE1'): 1.9965, ('CE2','HZ2'): 2.0382,
    ('CE3','CG'): 2.6062, ('CE3','CH2'): 2.4253, ('CE3','HZ3'): 2.0104,
    ('CG','HB2'): 2.0182, ('CG','HB3'): 2.0185, ('CG','HD1'): 2.0433,
    ('CG','NE1'): 2.2457, ('CH2','HZ2'): 2.0139, ('CH2','HZ3'): 2.0261,
    ('CZ2','CZ3'): 2.4158, ('CZ2','HH2'): 1.9951, ('CZ2','NE1'): 2.5052,
    ('CZ3','HE3'): 2.0221, ('CZ3','HH2'): 2.0256, ('HA','N'): 2.0070,
    ('HB2','HB3'): 1.5873, ('HD1','NE1'): 2.0539,
  },
  'TYR': {
    ('C','CB'): 2.5003, ('C','HA'): 2.0476, ('C','N'): 2.4537,
    ('CA','CG'): 2.5488, ('CA','H'): 1.9709, ('CA','HB2'): 2.0581,
    ('CA','HB3'): 2.0582, ('CA','O'): 2.4000, ('CB','CD1'): 2.5253,
    ('CB','CD2'): 2.5253, ('CB','HA'): 2.0528, ('CB','N'): 2.4531,
    ('CD1','CD2'): 2.3836, ('CD1','CZ'): 2.3868, ('CD1','HE1'): 2.0167,
    ('CD2','CZ'): 2.3864, ('CD2','HE2'): 2.0166, ('CE1','CE2'): 2.3928,
    ('CE1','CG'): 2.4135, ('CE1','HD1'): 2.0099, ('CE1','OH'): 2.3834,
    ('CE2','CG'): 2.4141, ('CE2','HD2'): 2.0092, ('CE2','OH'): 2.3836,
    ('CG','HB2'): 2.0301, ('CG','HB3'): 2.0306, ('CG','HD1'): 2.0159,
    ('CG','HD2'): 2.0156, ('CZ','HE1'): 2.0150, ('CZ','HE2'): 2.0140,
    ('CZ','HH'): 1.8483, ('HA','N'): 1.9998, ('HB2','HB3'): 1.5872,
  },
  'UNK': {
    ('C','CB'): 2.5002, ('C','HA'): 2.0495, ('C','N'): 2.4480,
    ('CA','CG'): 2.5528, ('CA','H'): 1.9712, ('CA','HB1'): 2.0555,
    ('CA','HB2'): 2.0558, ('CA','O'): 2.3976, ('CA','OXT'): 2.3879,
    ('CB','HA'): 2.0531, ('CB','HG1'): 2.0581, ('CB','HG2'): 2.0576,
    ('CB','HG3'): 2.0576, ('CB','N'): 2.4520, ('CG','HB1'): 2.0472,
    ('CG','HB2'): 2.0474, ('HA','N'): 2.0008, ('HB1','HB2'): 1.5765,
    ('HG1','HG2'): 1.5841, ('HG1','HG3'): 1.5840, ('HG2','HG3'): 1.5839,
    ('O','OXT'): 2.1297,
  },
  'VAL': {
    ('C','CB'): 2.4958, ('C','HA'): 2.0491, ('C','N'): 2.4497,
    ('CA','CG1'): 2.5189, ('CA','CG2'): 2.5183, ('CA','H'): 1.9708,
    ('CA','HB'): 2.0708, ('CA','O'): 2.4000, ('CB','HA'): 2.0637,
    ('CB','HG11'): 2.0549, ('CB','HG12'): 2.0591, ('CB','HG13'): 2.0553,
    ('CB','HG21'): 2.0546, ('CB','HG22'): 2.0549, ('CB','HG23'): 2.0566,
    ('CB','N'): 2.4785, ('CG1','CG2'): 2.5088, ('CG1','HB'): 2.0434,
    ('CG2','HB'): 2.0433, ('HA','N'): 2.0000, ('HG11','HG12'): 1.5866,
    ('HG11','HG13'): 1.5871, ('HG12','HG13'): 1.5897, ('HG21','HG22'): 1.5892,
    ('HG21','HG23'): 1.5888, ('HG22','HG23'): 1.5870,
  },
}