comp_id,atom_id,count,min,max,avg,std
02I,H1',1,6.320,6.320,6.320,
02I,H12',1,2.313,2.313,2.313,
02I,H2,1,7.712,7.712,7.712,
02I,H22',1,2.464,2.464,2.464,
02I,H3',1,4.827,4.827,4.827,
02I,H4',1,5.239,5.239,5.239,
02I,H5',1,5.688,5.688,5.688,
0AZ,HA,15,4.43,4.947,4.627,0.161
0AZ,HB2,15,1.03,2.47,2.207,0.367
0AZ,HB3,15,1.17,2.39,2.007,0.306
0AZ,HD22,15,2.26,4.25,3.695,0.459
0AZ,HD23,15,3.19,4.10,3.688,0.250
0AZ,HG,14,3.64,4.73,4.451,0.301
0AZ,HG2,1,4.720,4.720,4.720,
0AZ,HG3,1,4.720,4.720,4.720,
0UH,C1',20,84.3,87.4,85.405,1.241
0UH,C3',20,76.9,78.5,77.900,0.688
0UH,C4',20,84.5,88.1,86.570,1.482
0UH,C5',10,60.7,68.1,64.400,3.900
0UH,C8,15,140.3,140.8,140.527,0.234
0UH,H1',20,4.68,5.72,5.038,0.414
0UH,H2',20,2.34,2.8,2.640,0.182
0UH,H2'',20,2.54,2.93,2.783,0.150
0UH,H3',20,4.94,5.07,5.025,0.053
0UH,H4',20,4.46,4.7,4.603,0.105
0UH,H5',20,3.88,4.24,4.083,0.141
0UH,H5'',20,3.97,4.32,4.203,0.141
0UH,H61,16,10.17,10.36,10.275,0.071
0UH,H62,16,5.87,7.08,6.415,0.483
0UH,H8,20,8.02,8.21,8.118,0.072
0UH,HN1,20,13.42,14.36,13.898,0.372
0UH,HN61,4,5.87,7.08,6.415,0.541
0UH,HN62,4,10.17,10.36,10.275,0.079
12A,H,1,9.682,9.682,9.682,
12A,H1',1,5.967,5.967,5.967,
12A,H2',1,5.010,5.010,5.010,
12A,H2M1,1,2.569,2.569,2.569,
12A,H2M2,1,2.569,2.569,2.569,
12A,H2M3,1,2.569,2.569,2.569,
12A,H3',1,4.498,4.498,4.498,
12A,H4',1,4.368,4.368,4.368,
12A,H5',1,3.978,3.978,3.978,
12A,H5'',1,4.051,4.051,4.051,
12A,H8,1,8.325,8.325,8.325,
12A,HA,1,4.334,4.334,4.334,
12A,HB,1,4.191,4.191,4.191,
12A,HG1,1,1.332,1.332,1.332,
12A,HG22,1,1.332,1.332,1.332,
12A,HG23,1,1.332,1.332,1.332,
193,H,1,7.791,7.791,7.791,
193,HA,1,4.357,4.357,4.357,
193,HB2,1,3.171,3.171,3.171,
193,HD,1,7.816,7.816,7.816,
193,HG2,1,2.251,2.251,2.251,
193,HG3,1,2.164,2.164,2.164,
193,HH,1,7.866,7.866,7.866,
193,HT2,1,4.355,4.355,4.355,
193,HT3,1,3.026,3.026,3.026,
193,HZ2,1,1.778,1.778,1.778,
193,HZ3,1,1.527,1.527,1.527,
1AR,C1,4,94.22,102.98,98.600,5.058
1AR,C2,4,46.46,51.90,49.180,3.141
1AR,C4,4,82.73,87.58,85.155,2.800
1AR,C5,4,68.94,76.14,72.540,4.157
1AR,C6,4,21.00,27.73,24.365,3.886
1AR,CC3,4,23.99,28.47,26.230,2.587
1AR,CME,4,23.33,25.89,24.610,1.478
1AR,H1,4,5.09,14.84,9.965,5.629
1AR,H2A,4,2.50,6.98,4.740,2.587
1AR,H2E,4,2.16,6.90,4.530,2.737
1AR,H4,4,5.14,9.29,7.215,2.396
1AR,H5,4,4.32,12.05,8.185,4.463
1AR,HM3,4,1.55,6.03,3.790,2.587
1AR,HM4,4,2.30,4.78,3.540,1.432
1AR,HM6,4,1.70,8.31,5.005,3.816
1GL,C1,4,96.42,99.75,98.085,1.923
1GL,C2,4,33.62,36.31,34.965,1.553
1GL,C3,4,68.67,71.04,69.855,1.368
1GL,C4,4,83.86,86.04,84.950,1.259
1GL,C5,4,70.16,72.84,71.500,1.547
1GL,C6,4,19.48,21.50,20.490,1.166
1GL,CME,4,64.46,65.69,65.075,0.710
1GL,H1,4,5.22,8.45,6.835,1.865
1GL,H2A,4,1.85,4.07,2.960,1.282
1GL,H2E,4,1.57,4.42,2.995,1.645
1GL,H3,4,4.13,7.11,5.620,1.721
1GL,H4,4,3.53,5.43,4.480,1.097
1GL,H5,4,3.94,7.31,5.625,1.946
1GL,HM4,4,3.61,4.76,4.185,0.664
1GL,HM6,4,1.32,3.21,2.265,1.091
1MG,H1',1,5.897,5.897,5.897,
1MG,H2',1,4.948,4.948,4.948,
1MG,H3',1,4.913,4.913,4.913,
1MG,H4',1,4.587,4.587,4.587,
1MG,H8,1,7.995,7.995,7.995,
1MG,HM11,1,3.354,3.354,3.354,
2AR,H1',1,4.65,4.65,4.650,
2AR,H2,1,7.53,7.53,7.530,
2AR,H2',1,2.47,2.47,2.470,
2AR,H2'',1,2.35,2.35,2.350,
2AR,H3',1,4.74,4.74,4.740,
2AR,H8,1,7.74,7.74,7.740,
2AR,P,1,-3.55,-3.55,-3.550,
2GL,C1,4,100.21,112.40,106.305,7.038
2GL,C2,4,36.26,44.61,40.435,4.821
2GL,C3,4,70.79,76.68,73.735,3.401
2GL,C4,4,70.98,76.79,73.885,3.354
2GL,C5,4,70.87,80.49,75.680,5.554
2GL,C6,4,19.61,25.97,22.790,3.672
2GL,CME,4,23.43,27.54,25.485,2.373
2GL,H1,4,5.69,18.13,11.910,7.182
2GL,H2A,4,2.13,10.49,6.310,4.827
2GL,H2E,4,2.43,10.64,6.535,4.740
2GL,H3,4,4.39,9.77,7.080,3.106
2GL,H4,4,5.33,9.90,7.615,2.638
2GL,H5,4,4.15,11.20,7.675,4.070
2GL,HM4,4,2.38,6.46,4.420,2.356
2GL,HM6,4,1.42,7.48,4.450,3.499
2KT,C3,2,30.078,30.211,30.145,0.094
2KT,C4,2,5.695,5.852,5.774,0.111
2KT,H32,2,1.096,2.817,1.957,1.217
2KT,H33,2,1.096,2.817,1.957,1.217
2KT,Q4,2,0.980,1.092,1.036,0.079
2LA,H1',1,5.492,5.492,5.492,
2LA,H10,1,3.638,3.638,3.638,
2LA,H10A,1,3.467,3.467,3.467,
2LA,H2',1,2.229,2.229,2.229,
2LA,H2'',1,2.214,2.214,2.214,
2LA,H3',1,4.822,4.822,4.822,
2LA,H8,1,6.507,6.507,6.507,
2LF,H1',1,6.140,6.140,6.140,
2LF,H'2',1,2.269,2.269,2.269,
2LF,H2',1,2.550,2.550,2.550,
2LF,H3',1,4.865,4.865,4.865,
2LF,H4',1,5.123,5.123,5.123,
2LF,H5',1,5.559,5.559,5.559,
2ML,H,3,2.80,2.81,2.807,0.006
2ML,HA,3,4.56,4.56,4.560,0.000
2ML,HB3,3,1.50,1.56,1.520,0.035
2ML,HD11,3,0.78,0.79,0.787,0.006
2ML,HD12,3,0.78,0.79,0.787,0.006
2ML,HD13,3,0.78,0.79,0.787,0.006
2ML,HD21,3,0.89,0.89,0.890,0.000
2ML,HD22,3,0.89,0.89,0.890,0.000
2ML,HD23,3,0.89,0.89,0.890,0.000
2ML,HG,3,1.40,1.41,1.407,0.006
2MR,HA,2,3.727,3.757,3.742,0.021
2MR,HB2,2,1.872,1.897,1.885,0.018
2MR,HB3,2,1.872,1.897,1.885,0.018
2MR,HD2,2,2.991,3.034,3.013,0.030
2MR,HD3,2,2.991,3.034,3.013,0.030
2MR,HE,1,6.505,6.505,6.505,
2MR,HG2,2,1.625,1.653,1.639,0.020
2MR,HG3,2,1.625,1.653,1.639,0.020
2MR,HH1,2,6.277,6.301,6.289,0.017
2MR,HH2,2,6.281,6.307,6.294,0.018
2MR,HQ11,2,2.415,2.515,2.465,0.071
2MR,HQ12,2,2.415,2.515,2.465,0.071
2MR,HQ13,2,2.415,2.515,2.465,0.071
2MR,HQ21,2,2.415,2.515,2.465,0.071
2MR,HQ22,2,2.415,2.515,2.465,0.071
2MR,HQ23,2,2.415,2.515,2.465,0.071
2SU,H1',2,6.147,6.157,6.152,0.007
2SU,H2',2,4.480,4.490,4.485,0.007
2SU,H3,2,14.248,14.258,14.253,0.007
2SU,H3',2,4.848,4.858,4.853,0.007
2SU,H5,2,5.974,5.984,5.979,0.007
2SU,H6,2,8.239,8.249,8.244,0.007
33B,H11,1,3.418,3.418,3.418,
33B,H12,1,3.729,3.729,3.729,
33B,H13,1,7.911,7.911,7.911,
33B,H14,1,8.443,8.443,8.443,
33B,H15,1,8.302,8.302,8.302,
33B,H21,1,3.815,3.815,3.815,
33B,H22,1,3.743,3.743,3.743,
33B,H3,1,10.461,10.461,10.461,
33B,H5,1,8.301,8.301,8.301,
33B,H7,1,7.873,7.873,7.873,
33B,H8,1,8.682,8.682,8.682,
3NF,CH3,1,1.91,1.91,1.910,
3NF,H,2,7.76,8.360,8.060,0.424
3NF,HA,2,4.477,4.48,4.479,0.002
3NF,HB2,2,2.928,3.02,2.974,0.065
3NF,HB3,2,2.86,2.976,2.918,0.082
3NF,HD1,2,7.05,7.103,7.077,0.037
3NF,HD2,2,7.05,7.103,7.077,0.037
3NF,HE1,2,6.79,6.813,6.802,0.016
3NF,HE2,2,6.79,6.813,6.802,0.016
4IP,H1,1,4.042,4.042,4.042,
4IP,H2,1,4.459,4.459,4.459,
4IP,H3,1,4.124,4.124,4.124,
4IP,H4,1,4.401,4.401,4.401,
4IP,H5,1,4.042,4.042,4.042,
4IP,H6,1,3.907,3.907,3.907,
5CM,H1',1,5.586,5.586,5.586,
5CM,H2',2,2.090,2.342,2.216,0.178
5CM,H2'',2,2.602,2.611,2.607,0.006
5CM,H3',1,4.860,4.860,4.860,
5CM,H41,1,6.814,6.814,6.814,
5CM,H42,1,8.686,8.686,8.686,
5CM,H5',1,4.094,4.094,4.094,
5CM,H5'',1,4.094,4.094,4.094,
5CM,H5A1,2,1.585,1.637,1.611,0.037
5CM,H5A2,2,1.585,1.637,1.611,0.037
5CM,H5A3,2,1.585,1.637,1.611,0.037
5CM,H6,2,7.208,7.382,7.295,0.123
5CM,HN41,1,6.759,6.759,6.759,
5CM,HN42,1,9.212,9.212,9.212,
5MC,H1',3,5.594,6.12,5.772,0.301
5MC,H2',3,2.16,4.279,3.570,1.221
5MC,H2'',1,2.64,2.64,2.640,
5MC,H3',3,4.531,5.11,4.725,0.334
5MC,H4',1,4.38,4.38,4.380,
5MC,H5',1,4.50,4.50,4.500,
5MC,H5'',1,4.31,4.31,4.310,
5MC,H6,3,7.786,7.94,7.838,0.088
5MC,HM51,3,1.682,2.27,1.878,0.339
5MC,HM52,1,2.27,2.27,2.270,
5MC,HM53,1,2.27,2.27,2.270,
5MC,HN41,3,6.739,10.11,7.863,1.946
5MC,HN42,3,8.447,9.56,8.826,0.636
5MC,P,1,-4.88,-4.88,-4.880,
5MU,H3',1,13.689,13.689,13.689,
5MU,N3,1,160.328,160.328,160.328,
5PC,H1',7,5.90,6.08,6.001,0.060
5PC,H2',7,2.41,2.77,2.501,0.126
5PC,H2'',7,2.72,2.77,2.744,0.018
5PC,H3',7,4.77,4.85,4.821,0.027
5PC,H4',7,4.27,4.39,4.339,0.043
5PC,H5',7,4.10,4.32,4.267,0.076
5PC,H5'',7,3.94,4.20,4.156,0.095
5PC,H6,7,7.65,8.30,7.856,0.221
5PC,H9,1,2.10,2.10,2.100,
5PC,H91,6,2.00,2.14,2.075,0.048
5PC,H92,6,2.00,2.14,2.075,0.048
5PC,H93,6,2.00,2.14,2.075,0.048
6IA,C1',3,90.3,92.82,91.363,1.305
6IA,C2,2,154.57,154.57,154.570,0.000
6IA,C2',2,74.42,75.41,74.915,0.700
6IA,C3',2,74.17,75.93,75.050,1.245
6IA,C4',2,83.20,84.24,83.720,0.735
6IA,C5',2,68.08,68.16,68.120,0.057
6IA,C8,3,138.70,140.9,139.623,1.142
6IA,H1',3,5.58,5.85,5.690,0.142
6IA,H121,2,3.63,3.67,3.650,0.028
6IA,H122,2,3.47,3.47,3.470,0.000
6IA,H132,2,4.97,5.06,5.015,0.064
6IA,H161,2,1.48,1.55,1.515,0.049
6IA,H162,2,1.48,1.55,1.515,0.049
6IA,H163,2,1.48,1.55,1.515,0.049
6IA,H2,2,7.88,7.88,7.880,0.000
6IA,H2',1,4.86,4.86,4.860,
6IA,H3',3,4.25,4.7,4.543,0.254
6IA,H4',2,4.45,4.58,4.515,0.092
6IA,H5',2,4.23,4.29,4.260,0.042
6IA,H5'',1,4.11,4.11,4.110,
6IA,H8,3,7.70,8.09,7.870,0.200
6IA,HN6,1,6.71,6.71,6.710,
6IA,HO2',2,4.37,4.78,4.575,0.290
6IA,N1,1,220.81,220.81,220.810,
6IA,N3,1,212.25,212.25,212.250,
6IA,N6,2,89.45,92.32,90.885,2.029
6IA,N7,1,229.83,229.83,229.830,
6MZ,H1',2,5.757,5.763,5.760,0.004
6MZ,H2,2,7.702,7.729,7.716,0.019
6MZ,H2',2,4.426,4.455,4.441,0.021
6MZ,H3',2,4.342,4.348,4.345,0.004
6MZ,H4',2,4.338,4.493,4.416,0.110
6MZ,H71,2,2.532,2.534,2.533,0.001
6MZ,H72,2,2.532,2.534,2.533,0.001
6MZ,H73,2,2.532,2.534,2.533,0.001
6MZ,H8,2,7.961,7.975,7.968,0.010
70U,H1',1,6.467,6.467,6.467,
70U,H2',1,4.353,4.353,4.353,
70U,H3',1,4.508,4.508,4.508,
70U,H4',1,4.237,4.237,4.237,
70U,H5',1,4.059,4.059,4.059,
70U,H6,1,7.894,7.894,7.894,
70U,H71,1,3.440,3.440,3.440,
70U,H72,1,3.440,3.440,3.440,
70U,H91,1,3.591,3.591,3.591,
70U,H92,1,3.591,3.591,3.591,
70U,H93,1,3.591,3.591,3.591,
8OG,H1',1,5.77,5.77,5.770,
8OG,H2',1,3.38,3.38,3.380,
8OG,H2'',1,2.27,2.27,2.270,
8OG,H3',1,4.87,4.87,4.870,
8OG,P,1,-3.94,-3.94,-3.940,
A2G,C1,15,99.600,101.91,101.236,0.667
A2G,C2,16,52.196,53.002,52.564,0.237
A2G,C3,16,69.439,79.030,71.169,2.194
A2G,C4,16,71.22,79.223,73.162,3.303
A2G,C5,16,73.352,74.275,74.029,0.229
A2G,C6,16,61.598,64.24,63.529,0.944
A2G,C7,1,176.82,176.82,176.820,
A2G,C8,14,24.737,25.23,25.055,0.162
A2G,H1,16,4.75,5.160,4.914,0.117
A2G,H14,10,3.71,3.75,3.730,0.011
A2G,H2,16,4.02,4.460,4.118,0.109
A2G,H3,16,3.783,4.108,3.912,0.096
A2G,H4,16,3.94,4.278,3.991,0.084
A2G,H5,16,3.785,4.412,4.077,0.175
A2G,H6,11,3.71,3.75,3.731,0.010
A2G,H61,5,3.570,3.700,3.638,0.053
A2G,H62,5,3.491,3.637,3.583,0.058
A2G,H8,14,1.967,2.04,2.008,0.021
A2G,H8A,9,1.99,2.04,2.017,0.019
A2G,H8B,9,1.99,2.04,2.017,0.019
A2G,HN2,16,7.60,8.318,7.879,0.259
A2G,N2,10,122.30,122.90,122.685,0.192
A3A,C1',1,88.580,88.580,88.580,
A3A,C3',1,78.110,78.110,78.110,
A3A,C8A,1,141.36,141.36,141.360,
A3A,H1',1,5.937,5.937,5.937,
A3A,H2',1,2.654,2.654,2.654,
A3A,H2'',1,2.564,2.564,2.564,
A3A,H3',1,5.017,5.017,5.017,
A3A,H4',1,4.949,4.949,4.949,
A3A,H5',1,4.140,4.140,4.140,
A3A,H5'',1,4.128,4.128,4.128,
A3A,H8A,1,7.901,7.901,7.901,
A3A,P,1,0.186,0.186,0.186,
A5O,H1',2,5.806,6.012,5.909,0.146
A5O,H2,2,7.284,7.402,7.343,0.083
A5O,H2',2,4.615,4.805,4.710,0.134
A5O,H3',1,4.452,4.452,4.452,
A5O,H4',1,4.365,4.365,4.365,
A5O,H8,2,7.327,7.679,7.503,0.249
AA3,C,1,176.762,176.762,176.762,
AA3,CA,2,60.175,60.932,60.554,0.535
AA3,CB,2,46.744,49.041,47.893,1.624
AA3,CG2,2,21.092,21.173,21.133,0.057
AA3,H,2,8.758,9.581,9.170,0.582
AA3,HA,2,4.685,4.87,4.778,0.131
AA3,HB,2,3.296,3.44,3.368,0.102
AA3,HG2,2,0.55,1.344,0.947,0.561
AAC,C2,1,43.2,43.2,43.200,
AAC,C4,1,23.1,23.1,23.100,
AAC,HC41,2,1.97,2.07,2.020,0.071
AAC,HC42,2,1.97,2.07,2.020,0.071
AAC,HC43,2,1.97,2.07,2.020,0.071
AAR,H,6,7.55,8.871,8.161,0.576
AAR,HA,5,4.179,4.509,4.312,0.136
AAR,HB2,5,1.630,2.99,2.012,0.553
AAR,HB3,5,1.630,1.933,1.811,0.126
AAR,HD2,5,3.152,3.194,3.173,0.018
AAR,HD3,5,3.152,3.205,3.180,0.023
AAR,HE,5,6.881,7.242,7.130,0.145
AAR,HG2,5,1.60,1.89,1.747,0.128
AAR,HG3,5,1.60,1.865,1.730,0.094
AAR,HT1,3,7.152,7.467,7.308,0.158
AAR,HT2,3,7.406,7.911,7.715,0.271
ABA,CA,9,55.339,61.930,58.656,2.250
ABA,CB,10,31.877,50.966,43.141,6.516
ABA,CG,6,18.613,75.928,37.918,28.596
ABA,H,28,7.08,9.38,8.254,0.420
ABA,HA,29,3.48,5.24,4.608,0.385
ABA,HB,15,3.254,3.904,3.592,0.203
ABA,HB2,13,1.673,3.435,2.430,0.692
ABA,HB3,8,1.65,2.718,1.991,0.408
ABA,HG,5,0.74,5.544,2.748,2.533
ABA,HG1,16,0.557,1.480,1.167,0.319
ABA,HG2,3,0.8280,1.05,0.966,0.120
ABA,HG3,1,1.02,1.02,1.020,
ABA,N,5,111.053,119.720,114.849,3.182
ABA,QG,4,1.296,1.356,1.328,0.027
ABA_2,CA,1,56.408,56.408,56.408,
ABA_2,H,1,7.867,7.867,7.867,
ABA_2,HA,1,4.276,4.276,4.276,
ABA_2,HB1,1,3.250,3.250,3.250,
ABA_2,HB2,1,3.066,3.066,3.066,
ABA_2,N,1,112.563,112.563,112.563,
ABP,H1',1,6.44,6.44,6.440,
ABP,H2,1,7.93,7.93,7.930,
ABP,H2',1,3.23,3.23,3.230,
ABP,H2'',1,3.12,3.12,3.120,
ABP,H3',1,5.13,5.13,5.130,
ABP,H4',1,4.58,4.58,4.580,
ABP,H61,1,7.36,7.36,7.360,
ABP,H8,1,8.73,8.73,8.730,
ABP,HC21,1,6.14,6.14,6.140,
ABP,HC25,1,6.47,6.47,6.470,
ABP,HC27,1,6.91,6.91,6.910,
ABP,HC30,1,7.59,7.59,7.590,
ABP,HC32,1,7.66,7.66,7.660,
ABP,HC34,1,7.85,7.85,7.850,
ABP,HC40,1,6.95,6.95,6.950,
ABP,HC42,1,7.17,7.17,7.170,
ABP,HC44,1,7.83,7.83,7.830,
ABP,HC47,1,5.11,5.11,5.110,
ABP,HC51,1,3.85,3.85,3.850,
ABP,HC55,1,4.55,4.55,4.550,
ABUX,C,2,175.20,175.20,175.200,0.000
ABUX,CA,3,61.00,62.40,61.600,0.721
ABUX,CB,3,46.70,50.30,48.867,1.909
ABUX,CG1,2,22.70,22.80,22.750,0.071
ABUX,H,3,8.55,9.37,8.867,0.441
ABUX,HA,3,4.80,4.94,4.867,0.070
ABUX,HB,3,3.48,3.59,3.517,0.064
ABUX,HG1,3,1.34,1.41,1.363,0.040
ABUX,N,3,113.12,121.36,117.147,4.123
ACE,C,3,24.123,172.410,73.588,85.583
ACE,C1,1,176.04,176.04,176.040,
ACE,C2,1,23.87,23.87,23.870,
ACE,CH3,2,21.444,22.669,22.057,0.866
ACE,H1,21,1.867,2.17,2.050,0.066
ACE,H2,25,1.867,2.175,2.044,0.066
ACE,H21,3,2.05,2.14,2.083,0.049
ACE,H22,2,2.05,2.14,2.095,0.064
ACE,H23,2,2.05,2.14,2.095,0.064
ACE,H3,20,1.867,2.157,2.044,0.062
ACE,QA,1,1.981,1.981,1.981,
ACT,CH3,2,25.566,25.566,25.566,0.000
ACT,H1,2,1.881,1.888,1.885,0.005
ACT,H2,2,1.881,1.888,1.885,0.005
ACT,H21,1,1.978,1.978,1.978,
ACT,H22,1,1.978,1.978,1.978,
ACT,H23,1,1.978,1.978,1.978,
ACT,H3,2,1.881,1.888,1.885,0.005
ACT,HC1,1,2.05,2.05,2.050,
AFC,CA,1,40.8,40.8,40.800,
AFC,CB,1,46.1,46.1,46.100,
AFC,CC,1,33.7,33.7,33.700,
AFC,CD,1,31.3,31.3,31.300,
AFC,CE,1,29.1,29.1,29.100,
AFC,CM,1,13.6,13.6,13.600,
AFC,H,1,7.30,7.30,7.300,
AFC,HA2,1,2.27,2.27,2.270,
AFC,HA3,1,2.27,2.27,2.270,
AFC,HB,1,3.97,3.97,3.970,
AFC,HC2,1,1.35,1.35,1.350,
AFC,HC3,1,1.37,1.37,1.370,
AFC,HD2,1,1.19,1.19,1.190,
AFC,HD3,1,1.19,1.19,1.190,
AFC,HE2,1,1.19,1.19,1.190,
AFC,HE3,1,1.19,1.19,1.190,
AFC,HF2,1,1.19,1.19,1.190,
AFC,HF3,1,1.19,1.19,1.190,
AFC,HG2,1,1.19,1.19,1.190,
AFC,HG3,1,1.19,1.19,1.190,
AFC,HH2,1,1.19,1.19,1.190,
AFC,HH3,1,1.19,1.19,1.190,
AFC,HI2,1,1.19,1.19,1.190,
AFC,HI3,1,1.19,1.19,1.190,
AFC,HJ2,1,1.19,1.19,1.190,
AFC,HJ3,1,1.19,1.19,1.190,
AFC,HK2,1,1.19,1.19,1.190,
AFC,HK3,1,1.19,1.19,1.190,
AFC,HL2,1,1.19,1.19,1.190,
AFC,HL3,1,1.19,1.19,1.190,
AFC,HM2,1,0.85,0.85,0.850,
AFN,H2A1,1,1.59,1.59,1.590,
AFN,H2A2,1,2.05,2.05,2.050,
AFN,H31,1,2.33,2.33,2.330,
AFN,H32,1,2.45,2.45,2.450,
AFN,H5B,1,6.06,6.06,6.060,
AFN,H6A,1,6.63,6.63,6.630,
AFN,H8A,1,6.26,6.26,6.260,
AFN,H9,1,5.91,5.91,5.910,
AFN,H9A,1,3.93,3.93,3.930,
AFN,HM1,1,3.63,3.63,3.630,
AFN,HM2,1,3.63,3.63,3.630,
AFN,HM3,1,3.63,3.63,3.630,
AIB,C,18,173.725,180.8,177.542,2.064
AIB,CA,14,56.707,59.6,58.135,1.080
AIB,CB1,18,23.099,29.9,26.625,2.503
AIB,CB2,18,24.327,28.93,25.671,1.215
AIB,H,24,7.45,8.89,8.000,0.347
AIB,HB1,4,1.50,1.63,1.575,0.066
AIB,HB11,14,1.30,1.654,1.512,0.095
AIB,HB12,6,1.30,1.654,1.533,0.143
AIB,HB13,6,1.30,1.654,1.533,0.143
AIB,HB2,4,1.45,1.53,1.505,0.038
AIB,HB21,14,1.30,1.579,1.455,0.085
AIB,HB22,6,1.30,1.579,1.482,0.103
AIB,HB23,6,1.30,1.579,1.482,0.103
AIB,N,13,123.383,133.272,128.190,3.159
AIB,QB1,6,1.310,1.603,1.486,0.109
AIB,QB2,6,1.337,1.507,1.448,0.066
ALA_AC,H,1,8.67,8.67,8.670,
ALA_AC,HA,2,4.17,4.18,4.175,0.007
ALA_AC,HB1,1,1.51,1.51,1.510,
ALA_AC,HB2,1,1.51,1.51,1.510,
ALA_AC,HB3,1,1.51,1.51,1.510,
ALA_NH2,H,1,7.917,7.917,7.917,
ALA_NH2,HA,1,4.187,4.187,4.187,
ALA_NH2,HB,1,1.404,1.404,1.404,
ALAS,C,6,173.30,178.0,175.017,1.599
ALAS,CA,7,54.60,59.50,56.386,1.622
ALAS,CB,7,33.80,40.80,37.271,2.326
ALAS,H,7,7.78,8.85,8.191,0.347
ALAS,HA,7,3.90,4.57,4.387,0.274
ALAS,HB2,7,3.08,3.76,3.354,0.282
ALAS,HB3,7,2.80,3.08,2.929,0.108
ALAS,N,7,118.22,126.25,121.201,2.587
ALF,F1,1,-137.030,-137.030,-137.030,
ALF,F2,1,-130.660,-130.660,-130.660,
ALF,F3,1,-144.000,-144.000,-144.000,
ALF,F4,1,-140.670,-140.670,-140.670,
ALO,H,1,7.92,7.92,7.920,
ALO,HA,1,4.13,4.13,4.130,
ALO,HB,1,3.93,3.93,3.930,
ALO,HG1,1,1.19,1.19,1.190,
ALPHAT,H1',1,6.083,6.083,6.083,
ALPHAT,H2',1,2.876,2.876,2.876,
ALPHAT,H2'',1,1.936,1.936,1.936,
ALPHAT,H3,1,13.535,13.535,13.535,
ALPHAT,H3',1,5.002,5.002,5.002,
ALPHAT,H4',1,4.752,4.752,4.752,
ALPHAT,H5',1,4.091,4.091,4.091,
ALPHAT,H5'',1,3.876,3.876,3.876,
ALPHAT,H6,1,7.531,7.531,7.531,
ALPHAT,H7,1,1.567,1.567,1.567,
ALPHAT,P,1,-2.14,-2.14,-2.140,
ALY,C,1,173.85,173.85,173.850,
ALY,CA,1,57.97,57.97,57.970,
ALY,CB,1,30.43,30.43,30.430,
ALY,CD,1,31.27,31.27,31.270,
ALY,CE,1,41.75,41.75,41.750,
ALY,CG,1,22.13,22.13,22.130,
ALY,CH,1,176.40,176.40,176.400,
ALY,CH3,1,24.70,24.70,24.700,
ALY,H,7,7.867,8.82,8.219,0.303
ALY,HA,5,4.163,4.357,4.262,0.075
ALY,HB1,3,1.702,1.753,1.736,0.029
ALY,HB2,7,1.591,2.05,1.731,0.150
ALY,HB3,3,1.840,2.05,1.923,0.112
ALY,HCA,2,3.57,4.225,3.898,0.463
ALY,HD1,3,1.471,1.629,1.524,0.091
ALY,HD2,3,1.22,1.763,1.489,0.272
ALY,HD3,2,1.636,1.66,1.648,0.017
ALY,HE1,3,3.126,3.163,3.138,0.021
ALY,HE2,3,2.78,3.360,3.091,0.292
ALY,HE3,1,2.96,2.96,2.960,
ALY,HG1,3,1.377,1.476,1.410,0.057
ALY,HG2,7,0.12,1.443,1.153,0.461
ALY,HG3,3,0.12,1.378,0.928,0.702
ALY,HH31,2,1.91,2.094,2.002,0.130
ALY,HH32,2,1.91,2.094,2.002,0.130
ALY,HH33,2,1.91,2.094,2.002,0.130
ALY,HM1,1,2.072,2.072,2.072,
ALY,HZ,1,7.79,7.79,7.790,
ALY,HZ1,5,7.950,8.056,7.983,0.047
ALY,HZ2,2,7.955,8.006,7.981,0.036
ALY,HZ3,2,7.955,8.006,7.981,0.036
ALY,N,1,118.38,118.38,118.380,
ALY,NZ,1,126.40,126.40,126.400,
AMU,C1,2,97.4,97.4,97.400,0.000
AMU,C10,2,178.4,178.6,178.500,0.141
AMU,C11,2,21.5,21.5,21.500,0.000
AMU,C2,2,56.1,56.1,56.100,0.000
AMU,C3,2,82.7,82.7,82.700,0.000
AMU,C4,2,70.8,70.8,70.800,0.000
AMU,C5,2,75.8,75.8,75.800,0.000
AMU,C6,2,63.2,63.2,63.200,0.000
AMU,C7,2,176.9,177,176.950,0.071
AMU,C8,2,25.0,25.0,25.000,0.000
AMU,C9,2,80.8,80.8,80.800,0.000
AMU,H1,2,5.47,5.47,5.470,0.000
AMU,H11,2,1.42,1.42,1.420,0.000
AMU,H2,2,4.13,4.13,4.130,0.000
AMU,H3,2,3.79,3.79,3.790,0.000
AMU,H4,2,3.65,3.65,3.650,0.000
AMU,H5,2,3.95,3.95,3.950,0.000
AMU,H61,2,3.86,3.86,3.860,0.000
AMU,H62,2,3.86,3.86,3.860,0.000
AMU,H8,2,2.02,2.02,2.020,0.000
AMU,H9,2,4.23,4.23,4.230,0.000
AMU,HH2,1,8.49,8.49,8.490,
AMU,HN2,1,8.49,8.49,8.490,
AMU,N2,2,121.8,121.8,121.800,0.000
AOD,HA,6,3.477,4.191,3.919,0.250
AOD,HB2,6,1.227,1.556,1.435,0.112
AOD,HB3,6,1.227,1.556,1.435,0.112
AOD,HD2,4,0.73,1.158,0.987,0.200
AOD,HD3,4,0.73,1.158,0.987,0.200
AOD,HE2,4,1.168,1.391,1.323,0.104
AOD,HE3,4,1.168,1.391,1.323,0.104
AOD,HF2,4,2.208,2.364,2.305,0.068
AOD,HF3,4,2.208,2.364,2.305,0.068
AOD,HG2,6,0.814,1.254,1.082,0.158
AOD,HG3,6,0.814,1.254,1.082,0.158
AOD,HN,6,6.938,7.939,7.574,0.365
AOD,HY2,5,2.368,2.398,2.383,0.013
AOD,HY3,5,2.368,2.398,2.383,0.013
AOD,HZ1,5,0.881,0.918,0.907,0.015
AOD,HZ2,5,0.881,0.918,0.907,0.015
AOD,HZ3,5,0.881,0.918,0.907,0.015
APR,H'1,1,6.120,6.120,6.120,
APR,H2,1,8.207,8.207,8.207,
APR,H'4,1,4.328,4.328,4.328,
APR,H51,1,4.200,4.200,4.200,
APR,H52,1,4.200,4.200,4.200,
APR,H5R1,1,4.230,4.230,4.230,
APR,H5R2,1,4.230,4.230,4.230,
APR,H61,1,8.418,8.418,8.418,
APR,H62,1,8.418,8.418,8.418,
APR,H8,1,8.753,8.753,8.753,
APR,HR'3,1,3.950,3.950,3.950,
APR,HR'4,1,3.885,3.885,3.885,
ASH,C,1,175.0,175.0,175.000,
ASH,CA,1,50.4,50.4,50.400,
ASH,CB,1,40.3,40.3,40.300,
ASH,H,1,8.26,8.26,8.260,
ASH,HA,1,5.79,5.79,5.790,
ASH,HB2,1,1.92,1.92,1.920,
ASH,HB3,1,1.32,1.32,1.320,
ASH,N,1,125.7,125.7,125.700,
ASP_AC,H,2,8.39,8.44,8.415,0.035
ASP_AC,H21,1,1.99,1.99,1.990,
ASP_AC,H22,1,1.99,1.99,1.990,
ASP_AC,H23,1,1.99,1.99,1.990,
ASP_AC,HA,2,4.53,4.62,4.575,0.064
ASP_AC,HB2,2,2.65,2.70,2.675,0.035
ASP_AC,HB3,2,2.73,2.76,2.745,0.021
ATP,H1',3,5.930,6.38,6.135,0.228
ATP,H2,3,8.189,8.54,8.316,0.194
ATP,H2',2,3.543,4.22,3.882,0.479
ATP,H3',3,3.091,4.89,4.110,0.923
ATP,H4',3,4.06,4.255,4.132,0.107
ATP,H5',1,4.163,4.163,4.163,
ATP,H5'1,1,3.475,3.475,3.475,
ATP,H51',1,4.72,4.72,4.720,
ATP,H5'2,1,3.586,3.586,3.586,
ATP,H52',1,4.51,4.51,4.510,
ATP,H8,3,7.175,9.17,8.277,1.014
AYA,C,1,177.10,177.10,177.100,
AYA,CA,2,52.80,55.15,53.975,1.662
AYA,CB,3,8.90,18.99,15.543,5.755
AYA,CM,1,24.30,24.30,24.300,
AYA,CT,1,176.60,176.60,176.600,
AYA,H,7,8.16,8.585,8.373,0.147
AYA,HA,7,4.175,4.28,4.224,0.035
AYA,HB,1,1.40,1.40,1.400,
AYA,HB1,6,1.25,1.484,1.364,0.099
AYA,HB2,6,1.25,1.484,1.364,0.099
AYA,HB3,6,1.25,1.484,1.364,0.099
AYA,HM,1,2.02,2.02,2.020,
AYA,HM1,3,1.95,2.157,2.077,0.111
AYA,HM2,3,1.95,2.157,2.077,0.111
AYA,HM3,3,1.95,2.157,2.077,0.111
AYA,N,1,129.10,129.10,129.100,
B1P,H5,2,4.428,4.439,4.434,0.008
B1P,H6,2,2.03,2.471,2.251,0.312
B1P,H7,2,2.048,2.112,2.080,0.045
B1P,H8,2,5.472,5.745,5.609,0.193
B27,CA,1,53.54,53.54,53.540,
B27,CB,1,66.36,66.36,66.360,
B27,CG2,1,19.82,19.82,19.820,
B27,H,1,6.82,6.82,6.820,
B27,HA,1,3.74,3.74,3.740,
B27,HB,1,3.92,3.92,3.920,
B27,HG21,1,1.29,1.29,1.290,
B27,HG22,1,1.29,1.29,1.290,
B27,HG23,1,1.29,1.29,1.290,
B27,N,1,112.70,112.70,112.700,
B3L,BT,1,2.152,2.152,2.152,
B3L,H,1,6.867,6.867,6.867,
B3L,HA,1,4.223,4.223,4.223,
B3L,HB2,1,1.171,1.171,1.171,
B3L,HB3,1,1.171,1.171,1.171,
B3L,HD11,1,0.805,0.805,0.805,
B3L,HD12,1,0.805,0.805,0.805,
B3L,HD13,1,0.805,0.805,0.805,
B3L,HD21,1,0.805,0.805,0.805,
B3L,HD22,1,0.805,0.805,0.805,
B3L,HD23,1,0.805,0.805,0.805,
B3L,HG,1,1.413,1.413,1.413,
BAL,BT,2,2.318,2.341,2.330,0.016
BAL,H,3,7.091,7.349,7.200,0.134
BAL,HA,2,3.931,4.157,4.044,0.160
BAL,HA1,1,2.32,2.32,2.320,
BAL,HA2,1,2.32,2.32,2.320,
BAL,HB1,1,1.046,1.046,1.046,
BAL,HB2,3,1.046,3.29,1.805,1.286
BAL,HB3,3,1.046,3.40,1.842,1.349
BB9,C,17,64.9,165.0,141.006,42.628
BB9,CA,17,149.0,160.3,153.588,4.055
BB9,CB,17,120.4,130.4,126.547,3.483
BB9,HB,17,7.54,8.32,8.076,0.306
BB9,HC,4,4.60,5.35,5.140,0.361
BCX,H,1,7.90,7.90,7.900,
BCX,HA,1,4.32,4.32,4.320,
BCX,HB2,1,2.78,2.78,2.780,
BCX,HB3,1,2.99,2.99,2.990,
BCX,HG,1,2.45,2.45,2.450,
BEF,F1,2,-150.21,-150.2,-150.205,0.007
BEF,F2,2,-151.56,-150.6,-151.080,0.679
BEF,F3,1,-178.70,-178.70,-178.700,
BFC,H,1,8.14,8.14,8.140,
BFC,HA1,1,2.32,2.32,2.320,
BFC,HA2,1,2.81,2.81,2.810,
BFC,HB,1,5.05,5.05,5.050,
BFC,HG1,1,1.62,1.62,1.620,
BFC,HG2,1,1.85,1.85,1.850,
BGC,C1,1,107.680,107.680,107.680,
BGC,C2,1,75.765,75.765,75.765,
BGC,C3,1,78.538,78.538,78.538,
BGC,C4,1,72.666,72.666,72.666,
BGC,C5,1,78.592,78.592,78.592,
BGC,C6,1,63.457,63.457,63.457,
BGC,H1,1,4.466,4.466,4.466,
BGC,H2,1,3.246,3.246,3.246,
BGC,H3,1,3.416,3.416,3.416,
BGC,H4,1,3.312,3.312,3.312,
BGC,H5,1,3.351,3.351,3.351,
BGC,H61,1,3.839,3.839,3.839,
BGC,H62,1,3.635,3.635,3.635,
BGR,BP,1,-41.43,-41.43,-41.430,
BGR,C1',1,85.8,85.8,85.800,
BGR,C8,1,137.3,137.3,137.300,
BGR,H1,1,12.458,12.458,12.458,
BGR,H1',1,5.984,5.984,5.984,
BGR,H1BP,1,0.33,0.33,0.330,
BGR,H2',1,2.634,2.634,2.634,
BGR,H2'',1,2.634,2.634,2.634,
BGR,H2BP,1,0.33,0.33,0.330,
BGR,H3',1,4.720,4.720,4.720,
BGR,H3BP,1,0.33,0.33,0.330,
BGR,H4',1,4.349,4.349,4.349,
BGR,H8,1,7.677,7.677,7.677,
BGR,P,1,94.00,94.00,94.000,
BLEU,BT,4,2.239,2.526,2.352,0.122
BLEU,H,4,6.914,7.888,7.321,0.409
BLEU,HA,4,3.523,4.388,3.967,0.353
BLEU,HB2,4,1.256,1.386,1.319,0.055
BLEU,HB3,4,1.256,1.386,1.319,0.055
BLEU,HD11,4,0.733,0.931,0.852,0.084
BLEU,HD12,4,0.733,0.931,0.852,0.084
BLEU,HD13,4,0.733,0.931,0.852,0.084
BLEU,HD21,4,0.733,0.931,0.852,0.084
BLEU,HD22,4,0.733,0.931,0.852,0.084
BLEU,HD23,4,0.733,0.931,0.852,0.084
BLEU,HG,4,1.222,1.56,1.464,0.162
BLM,1H50,1,3.59,3.59,3.590,
BLM,1H51,1,2.15,2.15,2.150,
BLM,1H52,1,3.42,3.42,3.420,
BLM,1H55,1,2.86,2.86,2.860,
BLM,1H61,1,3.49,3.49,3.490,
BLM,1H66,1,3.86,3.86,3.860,
BLM,1HNQ,1,6.39,6.39,6.390,
BLM,2H50,1,3.59,3.59,3.590,
BLM,2H51,1,2.15,2.15,2.150,
BLM,2H52,1,3.42,3.42,3.420,
BLM,2H55,1,2.86,2.86,2.860,
BLM,2H61,1,3.39,3.39,3.390,
BLM,2H66,1,3.70,3.70,3.700,
BLM,2HNQ,1,6.09,6.09,6.090,
BLM,3H55,1,2.86,2.86,2.860,
BLM,H13,1,4.95,4.95,4.950,
BLM,H14,1,5.22,5.22,5.220,
BLM,H1E,1,3.54,3.54,3.540,
BLM,H1X,1,3.54,3.54,3.540,
BLM,H2,1,3.98,3.98,3.980,
BLM,H28,1,7.25,7.25,7.250,
BLM,H29,1,7.85,7.85,7.850,
BLM,H2E,1,3.17,3.17,3.170,
BLM,H2X,1,3.17,3.17,3.170,
BLM,H31,1,3.77,3.77,3.770,
BLM,H33,1,3.68,3.68,3.680,
BLM,H34,1,2.37,2.37,2.370,
BLM,H37,1,4.13,4.13,4.130,
BLM,H38,1,4.00,4.00,4.000,
BLM,H3E,1,3.09,3.09,3.090,
BLM,H3X,1,2.51,2.51,2.510,
BLM,H44,1,8.11,8.11,8.110,
BLM,H47,1,7.88,7.88,7.880,
BLM,H57,1,3.96,3.96,3.960,
BLM,H58,1,4.05,4.05,4.050,
BLM,H59,1,3.76,3.76,3.760,
BLM,H5E,1,2.77,2.77,2.770,
BLM,H5X,1,2.61,2.61,2.610,
BLM,H6,1,4.08,4.08,4.080,
BLM,H60,1,3.99,3.99,3.990,
BLM,H63,1,5.20,5.20,5.200,
BLM,H64,1,4.96,4.96,4.960,
BLM,H65,1,3.69,3.69,3.690,
BLM,H67,1,3.68,3.68,3.680,
BLM,H68,1,4.51,4.51,4.510,
BLM,H69,1,3.87,3.87,3.870,
BLM,HA1,1,7.18,7.18,7.180,
BLM,HA2,1,7.91,7.91,7.910,
BLM,HAA,1,1.97,1.97,1.970,
BLM,HAB,1,1.97,1.97,1.970,
BLM,HAC,1,1.97,1.97,1.970,
BLM,HB1,1,6.81,6.81,6.810,
BLM,HB2,1,6.38,6.38,6.380,
BLM,HBA,1,1.04,1.04,1.040,
BLM,HBB,1,1.04,1.04,1.040,
BLM,HBC,1,1.04,1.04,1.040,
BLM,HCA,1,1.04,1.04,1.040,
BLM,HCB,1,1.04,1.04,1.040,
BLM,HCC,1,1.04,1.04,1.040,
BLM,HD1,1,7.00,7.00,7.000,
BLM,HD2,1,7.79,7.79,7.790,
BLM,HDA,1,1.03,1.03,1.030,
BLM,HDB,1,1.03,1.03,1.030,
BLM,HDC,1,1.03,1.03,1.030,
BLM,HF1,1,6.77,6.77,6.770,
BLM,HF2,1,6.77,6.77,6.770,
BLM,HNH,1,9.41,9.41,9.410,
BLM,HNK,1,8.23,8.23,8.230,
BLM,HNL,1,8.06,8.06,8.060,
BLM,HNM,1,8.35,8.35,8.350,
BP,H1,1,7.37,7.37,7.370,
BP,H101,1,5.66,5.66,5.660,
BP,H102,1,5.66,5.66,5.660,
BP,H11,1,6.30,6.30,6.300,
BP,H12,1,6.91,6.91,6.910,
BP,H2,1,7.43,7.43,7.430,
BP,H3,1,7.44,7.44,7.440,
BP,H4,1,7.53,7.53,7.530,
BP,H5,1,7.82,7.82,7.820,
BP,H6,1,8.19,8.19,8.190,
BP,H7,1,5.24,5.24,5.240,
BP,H8,1,3.98,3.98,3.980,
BP,H9,1,4.83,4.83,4.830,
BSE,H,1,7.99,7.99,7.990,
BSE,HA,1,4.05,4.05,4.050,
BSE,HB2,1,3.34,3.34,3.340,
BSE,HB3,1,3.42,3.42,3.420,
BSE,HD,1,4.83,4.83,4.830,
BSE,HG2,1,2.46,2.46,2.460,
BSE,HG3,1,2.39,2.39,2.390,
BTI,H102,1,2.250,2.250,2.250,
BTI,H103,1,2.122,2.122,2.122,
BTI,H2,1,2.556,2.556,2.556,
BTI,H4,1,2.572,2.572,2.572,
BTI,H5,1,2.814,2.814,2.814,
BTI,H62,1,2.002,2.002,2.002,
BTI,H63,1,2.321,2.321,2.321,
BTI,H72,1,1.172,1.172,1.172,
BTI,H73,1,1.460,1.460,1.460,
BTI,H82,1,1.013,1.013,1.013,
BTI,H83,1,1.166,1.166,1.166,
BTI,H92,1,1.555,1.555,1.555,
BTI,H93,1,1.159,1.159,1.159,
BTI,HN2,1,6.093,6.093,6.093,
BTI,HN3,1,6.717,6.717,6.717,
BTRP,BT,1,2.896,2.896,2.896,
BTRP,H,1,7.047,7.047,7.047,
BTRP,HA,1,4.194,4.194,4.194,
BTRP,HB2,1,2.263,2.263,2.263,
BTRP,HB3,1,2.263,2.263,2.263,
BTRP,HD1,1,7.074,7.074,7.074,
BTRP,HE1,1,10.915,10.915,10.915,
BTRP,HZ2,1,7.359,7.359,7.359,
C2E,C1',2,91.928,93.650,92.789,1.218
C2E,C1A,2,92.549,93.777,93.163,0.868
C2E,C2',2,76.051,77.783,76.917,1.225
C2E,C2A,2,75.781,76.519,76.150,0.522
C2E,C3',2,71.068,71.920,71.494,0.602
C2E,C3A,2,72.251,72.290,72.271,0.028
C2E,C4',2,81.540,83.233,82.387,1.197
C2E,C4A,2,82.701,82.927,82.814,0.160
C2E,C5',1,64.099,64.099,64.099,
C2E,C5A,2,64.633,64.706,64.670,0.052
C2E,H1',2,3.289,5.959,4.624,1.888
C2E,H1A,2,5.383,5.659,5.521,0.195
C2E,H2',2,3.953,4.411,4.182,0.324
C2E,H2A,2,4.565,4.824,4.695,0.183
C2E,H3',2,4.437,4.663,4.550,0.160
C2E,H3A,2,4.615,4.948,4.782,0.235
C2E,H4',2,4.087,4.379,4.233,0.206
C2E,H4A,2,4.325,4.375,4.350,0.035
C2E,H5'1,2,4.111,4.314,4.213,0.144
C2E,H511,2,3.934,4.381,4.158,0.316
C2E,H512,1,4.120,4.120,4.120,
C2E,H5'2,1,3.853,3.853,3.853,
C2E,H8,2,7.221,7.572,7.397,0.248
C2E,H81,2,7.368,7.517,7.443,0.105
C2E,HN1,2,11.861,11.970,11.916,0.077
C2E,HN11,2,10.767,13.445,12.106,1.894
C2E,HN21,1,5.537,5.537,5.537,
C2E,HN23,1,5.698,5.698,5.698,
C2E,N1,2,147.081,147.805,147.443,0.512
C2E,N11,1,145.614,145.614,145.614,
C2E,N2,1,69.534,69.534,69.534,
C2E,N21,1,69.824,69.824,69.824,
C2E,N7,2,232.095,234.760,233.428,1.884
C2E,N71,2,228.344,235.292,231.818,4.913
C90,C18,1,58.630,58.630,58.630,
C90,C19,1,69.970,69.970,69.970,
C90,C21,1,20.580,20.580,20.580,
C90,CA1,1,68.760,68.760,68.760,
C90,CA2,1,68.760,68.760,68.760,
C90,CB1,1,55.180,55.180,55.180,
C90,CB2,1,55.180,55.180,55.180,
C90,H17,1,7.833,7.833,7.833,
C90,H18,1,5.225,5.225,5.225,
C90,H19,1,4.101,4.101,4.101,
C90,H211,1,0.995,0.995,0.995,
C90,H212,1,0.995,0.995,0.995,
C90,H213,1,0.995,0.995,0.995,
C90,H51,1,3.771,3.771,3.771,
C90,H52,1,3.285,3.285,3.285,
C90,HA11,1,3.509,3.509,3.509,
C90,HA12,1,3.509,3.509,3.509,
C90,HA21,1,3.509,3.509,3.509,
C90,HA22,1,3.509,3.509,3.509,
C90,HB11,1,2.330,2.330,2.330,
C90,HB12,1,2.330,2.330,2.330,
C90,HB21,1,2.330,2.330,2.330,
C90,HB22,1,2.330,2.330,2.330,
C90,HC1,1,6.952,6.952,6.952,
C90,HC2,1,6.952,6.952,6.952,
C90,HD1,1,7.202,7.202,7.202,
C90,HD2,1,7.202,7.202,7.202,
C90,HE1,1,7.430,7.430,7.430,
C90,HE2,1,7.430,7.430,7.430,
C90,HF,1,8.055,8.055,8.055,
C90,HF1,1,8.055,8.055,8.055,
C90,N17,1,111.655,111.655,111.655,
CA1,H1,1,1.320,1.320,1.320,
CA1,H2,1,3.950,3.950,3.950,
CA1,H3,1,4.220,4.220,4.220,
CA1,H4,1,3.620,3.620,3.620,
CA1,H5,1,4.920,4.920,4.920,
CA1,H6,1,1.220,1.220,1.220,
CD,Cd,6,611.7,659.6,640.850,16.116
CEL,H,1,8.008,8.008,8.008,
CEL,HA,1,4.114,4.114,4.114,
CEL,HB2,1,1.618,1.618,1.618,
CEL,HD2,1,1.531,1.531,1.531,
CEL,HD3,1,1.531,1.531,1.531,
CEL,HE1,1,3.977,3.977,3.977,
CEL,HE2,1,2.856,2.856,2.856,
CEL,HE3,1,2.856,2.856,2.856,
CEL,HG2,1,1.217,1.217,1.217,
CEL,HG3,1,1.217,1.217,1.217,
CEL,HZ11,1,1.732,1.732,1.732,
CEL,HZ12,1,1.732,1.732,1.732,
CEL,HZ13,1,1.732,1.732,1.732,
CFL,F,3,-120.488,-117.822,-118.920,1.394
CFL,H1',4,5.802,5.950,5.883,0.066
CFL,H2',4,5.360,5.481,5.418,0.050
CFL,H4',2,4.154,4.186,4.170,0.023
CFL,H5,4,5.218,5.961,5.576,0.380
CFL,H5'1,1,3.844,3.844,3.844,
CFL,H5'2,1,3.926,3.926,3.926,
CFL,H6,4,7.027,7.641,7.241,0.273
CFL,HN41,4,8.201,8.663,8.529,0.220
CFL,HN42,3,6.640,6.942,6.786,0.151
CGU,H,1,9.103,9.103,9.103,
CGU,HA,1,4.431,4.431,4.431,
CGU,HB2,1,2.568,2.568,2.568,
CGU,HB3,1,2.463,2.463,2.463,
CGU,HG,1,3.559,3.559,3.559,
CH,C1',2,90.20,95.142,92.671,3.495
CH,C2,1,150.849,150.849,150.849,
CH,C2',1,76.081,76.081,76.081,
CH,C3',1,74.505,74.505,74.505,
CH,C4,1,160.425,160.425,160.425,
CH,C4',1,82.191,82.191,82.191,
CH,C5,2,98.20,98.668,98.434,0.331
CH,C5',1,68.14,68.14,68.140,
CH,C6,1,143.499,143.499,143.499,
CH,H1',8,5.264,6.53,6.226,0.421
CH,H2',8,2.13,4.288,2.737,0.867
CH,H2'',6,1.52,2.66,2.407,0.439
CH,H3',9,3.757,12.56,5.592,2.641
CH,H4',7,4.02,4.388,4.180,0.119
CH,H41,8,8.43,11.15,9.354,0.806
CH,H42,8,7.92,11.655,8.871,1.274
CH,H5,8,5.53,6.36,5.971,0.226
CH,H5',7,4.02,4.37,4.244,0.148
CH,H5'',7,3.89,4.26,4.109,0.121
CH,H6,8,7.298,8.42,7.852,0.336
CH,HN3,6,15.43,15.76,15.603,0.129
CH,HO3',1,12.216,12.216,12.216,
CH,N1,1,148.119,148.119,148.119,
CH,N3,2,138.365,142.70,140.533,3.065
CH,N4,2,111.011,115.80,113.406,3.386
CH,P,6,-4.608,-3.56,-3.985,0.411
CHA,H1',1,0.944,0.944,0.944,
CHA,H11,1,4.023,4.023,4.023,
CHA,H2,1,8.185,8.185,8.185,
CHA,H2'1,1,0.621,0.621,0.621,
CHA,H2'2,1,1.475,1.475,1.475,
CHA,H31,1,1.280,1.280,1.280,
CHA,H3'1,1,0.696,0.696,0.696,
CHA,H32,1,1.163,1.163,1.163,
CHA,H3'2,1,1.435,1.435,1.435,
CHA,H4'1,1,0.866,0.866,0.866,
CHA,H4'2,1,1.440,1.440,1.440,
CHA,H5'1,1,0.924,0.924,0.924,
CHA,H5'2,1,1.495,1.495,1.495,
CHA,H6'1,1,1.020,1.020,1.020,
CHA,H6'2,1,1.475,1.475,1.475,
chem_comp_1,H1',1,5.90,5.90,5.900,
chem_comp_1,H2',1,1.99,1.99,1.990,
chem_comp_1,H2'',1,2.45,2.45,2.450,
chem_comp_1,H3,1,13.90,13.90,13.900,
chem_comp_1,H3',1,4.87,4.87,4.870,
chem_comp_1,H4',1,4.16,4.16,4.160,
chem_comp_1,H5',1,4.06,4.06,4.060,
chem_comp_1,H6,1,6.88,6.88,6.880,
CHR,1H18,1,1.26,1.26,1.260,
CHR,1H19,1,2.70,2.70,2.700,
CHR,1H31,1,2.96,2.96,2.960,
CHR,1H32,1,2.34,2.34,2.340,
CHR,1H35,1,4.70,4.70,4.700,
CHR,2H35,1,4.99,4.99,4.990,
CHR,C,4,174.90,179.30,177.100,2.540
CHR,C10,1,79.79,79.79,79.790,
CHR,C11,2,57.40,57.40,57.400,0.000
CHR,C12,2,23.10,23.10,23.100,0.000
CHR,C13,3,36.20,80.51,50.970,25.582
CHR,C14,1,59.60,59.60,59.600,
CHR,C16,1,79.78,79.78,79.780,
CHR,C19,1,33.76,33.76,33.760,
CHR,C31,1,29.06,29.06,29.060,
CHR,C32,1,21.77,21.77,21.770,
CHR,CA,2,31.40,31.40,31.400,0.000
CHR,CB,2,30.30,30.30,30.300,0.000
CHR,H,4,8.12,9.72,8.920,0.924
CHR,H10,1,4.36,4.36,4.360,
CHR,H11,5,5.49,5.99,5.744,0.204
CHR,H12,1,7.07,7.07,7.070,
CHR,H121,2,2.63,2.63,2.630,0.000
CHR,H122,2,2.43,2.43,2.430,0.000
CHR,H13,1,5.98,5.98,5.980,
CHR,H131,2,3.68,3.68,3.680,0.000
CHR,H132,2,3.44,3.44,3.440,0.000
CHR,H14,1,3.58,3.58,3.580,
CHR,H15,1,3.42,3.42,3.420,
CHR,H16,1,3.65,3.65,3.650,
CHR,H17,1,4.06,4.06,4.060,
CHR,H23,1,7.40,7.40,7.400,
CHR,H24,1,8.15,8.15,8.150,
CHR,H27,1,7.51,7.51,7.510,
CHR,H29,1,6.83,6.83,6.830,
CHR,H33,1,5.40,5.40,5.400,
CHR,H4,4,6.70,7.78,7.213,0.593
CHR,H5,3,3.80,7.72,6.413,2.263
CHR,H8,5,5.84,6.99,6.610,0.482
CHR,HA,2,2.81,2.81,2.810,0.000
CHR,HB,2,2.81,2.81,2.810,0.000
CHR,HN21,2,2.59,2.61,2.600,0.014
CHR,HN22,2,2.20,2.26,2.230,0.042
CHR,HN31,2,3.51,3.55,3.530,0.028
CHR,HN32,2,3.16,3.27,3.215,0.078
CHR,HO5,2,6.73,7.05,6.890,0.226
CHR,HO6,2,8.03,8.52,8.275,0.346
CHR,N,4,86.74,117.95,102.345,18.019
CLE,C,1,182.4,182.4,182.400,
CLE,CA,3,54.97,55.9,55.318,0.507
CLE,CB,2,42.845,44.5,43.673,1.170
CLE,CD1,2,24.3,25.570,24.935,0.898
CLE,CD2,2,23.3,23.518,23.409,0.154
CLE,CG,2,27.1,27.329,27.215,0.162
CLE,H,11,7.56,8.29,7.931,0.252
CLE,HA,11,4.15,4.450,4.292,0.079
CLE,HB2,10,1.48,1.737,1.601,0.069
CLE,HB3,9,1.48,2.033,1.732,0.175
CLE,HD1,8,0.77,1.03,0.899,0.086
CLE,HD11,2,0.90,0.928,0.914,0.020
CLE,HD12,1,0.90,0.90,0.900,
CLE,HD13,1,0.90,0.90,0.900,
CLE,HD2,8,0.75,0.990,0.886,0.070
CLE,HD21,2,0.86,0.898,0.879,0.027
CLE,HD22,1,0.86,0.86,0.860,
CLE,HD23,1,0.86,0.86,0.860,
CLE,HG,9,1.43,2.006,1.663,0.194
CLE,HN21,1,7.483,7.483,7.483,
CLE,HN22,1,6.888,6.888,6.888,
CLE,HT1,4,7.15,7.22,7.187,0.029
CLE,HT2,4,6.97,8.60,7.774,0.677
CLE,N,2,115.0,125.43,120.215,7.375
CLE,N2,1,106.0,106.0,106.000,
CLE,NT,1,108.04,108.04,108.040,
CLG,H,1,7.76,7.76,7.760,
CLG,HA,1,4.68,4.68,4.680,
CLG,HB2,1,2.07,2.07,2.070,
CLG,HB3,1,1.95,1.95,1.950,
CLG,HD2,1,1.67,1.67,1.670,
CLG,HD3,1,1.67,1.67,1.670,
CLG,HE2,1,2.30,2.30,2.300,
CLG,HE3,1,2.21,2.21,2.210,
CLG,HG2,1,1.47,1.47,1.470,
CLG,HG3,1,1.47,1.47,1.470,
CLH,H,1,6.78,6.78,6.780,
CLH,HA,1,4.32,4.32,4.320,
CLH,HE2,1,1.56,1.56,1.560,
CLH,HE3,1,1.56,1.56,1.560,
CM0,H1',1,5.433,5.433,5.433,
CM0,H2',1,4.645,4.645,4.645,
CM0,H3',1,4.662,4.662,4.662,
CM0,H4',1,4.226,4.226,4.226,
CM0,H5',1,4.185,4.185,4.185,
CM0,H5'',1,4.035,4.035,4.035,
CM0,H6,1,7.318,7.318,7.318,
CM0,H7,1,4.235,4.235,4.235,
CM0,H8,1,4.235,4.235,4.235,
CMO,H1',1,5.396,5.396,5.396,
CMO,H2',1,4.643,4.643,4.643,
CMO,H3',1,4.675,4.675,4.675,
CMO,H4',1,4.286,4.286,4.286,
CMO,H5',1,4.197,4.197,4.197,
CMO,H5'',1,4.398,4.398,4.398,
CMO,H6,1,7.316,7.316,7.316,
CMO,H7,1,4.292,4.292,4.292,
CMR,H1',2,5.38,5.71,5.545,0.233
CMR,H2',2,2.13,2.16,2.145,0.021
CMR,H2'',2,1.74,2.03,1.885,0.205
CMR,H3',2,4.98,5.06,5.020,0.057
CMR,H4',2,4.19,4.29,4.240,0.071
CMR,H5,2,5.19,5.76,5.475,0.403
CMR,H6,2,7.09,7.48,7.285,0.276
CMR,P,2,35.48,35.74,35.610,0.184
CSE,H,2,7.05,8.37,7.710,0.933
CSE,HA,2,4.17,5.19,4.680,0.721
CSE,HB2,2,3.28,3.83,3.555,0.389
CSE,HB3,2,3.13,3.47,3.300,0.240
CSP,C,1,172.988,172.988,172.988,
CSP,CA,1,57.023,57.023,57.023,
CSP,CB,1,33.282,33.282,33.282,
CSP,H,1,7.897,7.897,7.897,
CSP,HA,1,4.709,4.709,4.709,
CSP,HB2,1,3.557,3.557,3.557,
CSP,HB3,1,3.283,3.283,3.283,
CSP,N,1,115.838,115.838,115.838,
CTG,H1',2,5.462,5.630,5.546,0.119
CTG,H2',2,2.061,2.065,2.063,0.003
CTG,H2'',2,2.061,2.281,2.171,0.156
CTG,H3',2,4.530,4.574,4.552,0.031
CTG,H4',2,4.015,4.042,4.029,0.019
CTG,H5',2,3.785,4.097,3.941,0.221
CTG,H5'',1,3.967,3.967,3.967,
CTG,H6,2,4.577,4.698,4.638,0.086
CTG,H6x,1,4.910,4.910,4.910,
CTG,H71,1,0.912,0.912,0.912,
CTG,H72,1,0.912,0.912,0.912,
CTG,H73,1,0.912,0.912,0.912,
CTG,M7,1,0.488,0.488,0.488,
CTG,M7x,1,1.240,1.240,1.240,
CTG,P,1,1.765,1.765,1.765,
CTT,H15,2,4.193,4.279,4.236,0.061
CTT,H16,2,1.918,2.095,2.007,0.125
CTT,H17,2,1.644,1.954,1.799,0.219
CTT,H19,2,8.348,8.655,8.502,0.217
CTT,H20,2,2.397,2.820,2.609,0.299
CTT,H21,2,2.298,2.620,2.459,0.228
CY3,H,3,8.35,8.69,8.483,0.181
CY3,HA,3,4.46,4.64,4.543,0.091
CY3,HB2,3,2.92,3.18,3.010,0.147
CY3,HB3,3,2.6,2.93,2.817,0.188
CYC,C,2,177.356,177.356,177.356,0.000
CYC,CA,2,58.566,58.566,58.566,0.000
CYC,CB,2,35.352,35.352,35.352,0.000
CYC,H,2,9.261,9.261,9.261,0.000
CYC,HA,2,4.18,4.18,4.180,0.000
CYC,HB2,2,3.397,3.397,3.397,0.000
CYC,HB3,2,2.84,2.84,2.840,0.000
CYC,N,2,117.937,117.937,117.937,0.000
CYM,C,5,170.467,174.492,173.075,1.645
CYM,CA,5,53.08,58.641,56.447,2.974
CYM,CB,5,28.149,45.23,34.912,9.153
CYM,H,2,8.73,9.04,8.885,0.219
CYM,HA,3,4.05,8.642,5.711,2.546
CYM,HB2,2,2.00,3.23,2.615,0.870
CYM,HB3,2,1.14,2.00,1.570,0.608
CYM,HD,1,2.27,2.27,2.270,
CYM,N,2,115.71,116.51,116.110,0.566
CYS_NH2,CA,2,53.0,57.182,55.091,2.957
CYS_NH2,CB,2,37.3,43.600,40.450,4.455
CYS_NH2,H,5,7.68,8.80,8.362,0.445
CYS_NH2,H1,1,6.610,6.610,6.610,
CYS_NH2,H2,1,6.870,6.870,6.870,
CYS_NH2,HA,5,4.576,5.091,4.809,0.213
CYS_NH2,HB2,5,2.811,3.541,3.190,0.339
CYS_NH2,HB3,5,2.962,3.250,3.174,0.120
CYS_NH2,HE1,1,7.18,7.18,7.180,
CYS_NH2,HE2,1,7.37,7.37,7.370,
CYS_NH2,N,2,119.2,119.739,119.470,0.381
CYS_NH2,NE,1,107.7,107.7,107.700,
D1P,H5,3,4.515,4.632,4.593,0.068
D1P,H6,3,2.113,2.221,2.149,0.062
D1P,H7,3,1.85,1.95,1.883,0.058
D1P,H8,3,5.222,5.468,5.304,0.142
D33,H1',15,5.339,6.349,5.732,0.325
D33,H2,12,6.927,8.960,7.921,0.876
D33,H2',6,1.922,2.151,2.061,0.109
D33,H2'',6,2.315,2.546,2.457,0.111
D33,H2'1,9,1.963,2.585,2.253,0.222
D33,H2'2,9,2.099,2.741,2.437,0.216
D33,H3',12,4.508,4.815,4.675,0.125
D33,H4,14,5.960,7.667,6.867,0.603
D33,H4',15,3.223,4.433,3.966,0.375
D33,H5,15,6.774,7.751,7.242,0.311
D33,H5',2,4.077,4.077,4.077,0.000
D33,H5'',6,3.959,4.036,4.006,0.037
D33,H5'1,8,2.837,4.107,3.539,0.579
D33,H5'2,9,3.353,4.128,3.733,0.317
DA2,HA,2,3.740,3.743,3.742,0.002
DA2,HB2,2,1.863,1.867,1.865,0.003
DA2,HB3,2,1.863,1.867,1.865,0.003
DA2,HD2,2,3.152,3.178,3.165,0.018
DA2,HD3,2,3.152,3.178,3.165,0.018
DA2,HG2,2,1.634,1.634,1.634,0.000
DA2,HG3,2,1.634,1.634,1.634,0.000
DA2,HQ11,2,2.425,2.620,2.523,0.138
DA2,HQ12,2,2.425,2.620,2.523,0.138
DA2,HQ13,2,2.425,2.620,2.523,0.138
DA2,HQ21,2,2.425,2.620,2.523,0.138
DA2,HQ22,2,2.425,2.620,2.523,0.138
DA2,HQ23,2,2.425,2.620,2.523,0.138
DAB,CA,2,53.98,54.31,54.145,0.233
DAB,CB,2,31.50,31.58,31.540,0.057
DAB,CG,2,39.10,39.10,39.100,0.000
DAB,H,6,8.06,9.56,8.632,0.530
DAB,H1,1,2.04,2.04,2.040,
DAB,HA,7,4.16,4.42,4.299,0.093
DAB,HB2,7,1.53,2.17,1.856,0.269
DAB,HB3,7,1.81,2.08,1.929,0.100
DAB,HD2,2,7.93,8.12,8.025,0.134
DAB,HD3,1,8.12,8.12,8.120,
DAB,HG2,7,2.91,3.36,3.073,0.139
DAB,HG3,7,1.71,3.20,2.890,0.523
DAB,HZ,2,7.81,7.81,7.810,0.000
DAB,N,2,121.04,125,123.020,2.800
DAL,C,3,175.7,179.654,177.251,2.110
DAL,CA,17,50.48,57.703,52.853,2.439
DAL,CB,17,17.27,37.374,23.210,7.095
DAL,H,28,6.96,9.28,8.148,0.437
DAL,HA,28,3.806,4.512,4.246,0.161
DAL,HB,13,1.11,1.44,1.339,0.079
DAL,HB1,10,1.168,3.07,1.636,0.746
DAL,HB2,11,1.24,3.987,2.237,0.993
DAL,HB3,9,1.24,3.078,1.890,0.733
DAL,N,10,117.6,131.0,126.020,3.618
DAP,H3,1,4.41,4.41,4.410,
DAP,H4,1,3.28,3.28,3.280,
DAP,H5,1,3.41,3.41,3.410,
DAP,HN1,1,7.98,7.98,7.980,
DAP,HN2,1,7.84,7.84,7.840,
DAR,H,3,8.128,8.840,8.506,0.358
DAR,HA,3,4.209,4.643,4.395,0.223
DAR,HB2,3,1.830,1.872,1.848,0.022
DAR,HB3,3,1.802,1.841,1.824,0.020
DAR,HD2,3,3.179,3.208,3.191,0.015
DAR,HD3,3,3.179,3.208,3.191,0.015
DAR,HE,3,7.256,7.831,7.500,0.297
DAR,HG2,3,1.605,1.729,1.667,0.062
DAR,HG3,3,1.605,1.666,1.646,0.035
DAS,C,1,177.94,177.94,177.940,
DAS,CA,1,58.11,58.11,58.110,
DAS,CB,1,39.39,39.39,39.390,
DAS,H,3,8.28,8.74,8.472,0.239
DAS,HA,3,4.39,4.66,4.526,0.135
DAS,HB2,3,2.64,2.74,2.684,0.051
DAS,HB3,3,2.61,2.78,2.687,0.086
DAS,N,1,118.59,118.59,118.590,
DBU,C,4,169.9,173.4,172.025,1.664
DBU,CA,4,130.7,131.8,131.325,0.457
DBU,CB,11,124.946,138.2,131.021,3.894
DBU,CG,12,10.993,18.5,14.103,3.080
DBU,H,7,9.040,10.195,9.650,0.411
DBU,H1,5,8.37,9.738,8.794,0.540
DBU,HB,7,5.957,6.672,6.386,0.252
DBU,HB1,5,6.22,6.30,6.262,0.030
DBU,HG1,5,1.64,1.69,1.677,0.021
DBU,HG2,4,1.64,1.69,1.675,0.024
DBU,HG3,4,1.64,1.69,1.675,0.024
DBU,N,5,113.834,123.0,120.147,3.883
DBU,QG,7,1.430,1.882,1.775,0.154
DCY,C,2,175.0,175.0,175.000,0.000
DCY,CA,2,81.8,81.8,81.800,0.000
DCY,CB,2,37.9,38.1,38.000,0.141
DCY,HA,2,4.98,5.01,4.995,0.021
DCY,HB1,2,3.16,3.18,3.170,0.014
DCY,HB2,2,3.69,3.73,3.710,0.028
DDA,C1,4,101.18,104.44,102.810,1.882
DDA,C2,6,38.06,56.80,44.997,9.190
DDA,C3,6,74.51,89.42,83.027,6.868
DDA,C4,8,77.68,90.11,82.543,5.482
DDA,C5,6,73.56,88.35,78.750,7.444
DDA,C6,8,14.66,29.64,21.080,5.776
DDA,H1,6,2.56,45.07,17.497,21.383
DDA,H2A,6,1.11,13.46,5.450,6.212
DDA,H2E,6,2.08,23.17,9.217,10.809
DDA,H3,6,2.25,21.82,9.240,9.765
DDA,H4,8,2.95,12.13,6.013,3.994
DDA,H5,6,2.88,22.68,9.603,10.130
DDA,HM6,8,-3.84,9.64,2.080,5.170
DDA,HO4,4,3.82,14.63,9.225,6.241
DGL,CA,3,56.160,78.96,71.267,13.084
DGL,CB,3,5.681,18.75,14.364,7.520
DGL,CG,1,9.307,9.307,9.307,
DGL,H,3,7.302,8.83,8.067,0.764
DGL,HA,5,3.824,4.37,4.158,0.234
DGL,HB,2,1.33,1.35,1.340,0.014
DGL,HB1,2,1.659,1.970,1.815,0.220
DGL,HB2,3,1.659,2.02,1.821,0.183
DGL,HB3,1,2.02,2.02,2.020,
DGL,HG1,2,1.786,2.105,1.946,0.226
DGL,HG2,3,1.786,2.29,2.019,0.254
DGL,HG3,1,2.26,2.26,2.260,
DGN,C,2,177.5,178.5,178.000,0.707
DGN,CA,2,57.2,57.2,57.200,0.000
DGN,CB,2,30.6,30.8,30.700,0.141
DGN,CG,2,34.0,34.5,34.250,0.354
DGN,H,3,7.90,8.766,8.215,0.479
DGN,HA,3,4.16,4.384,4.235,0.129
DGN,HB2,3,1.96,2.395,2.165,0.219
DGN,HB3,3,1.74,2.260,1.967,0.266
DGN,HG2,3,1.938,2.31,2.146,0.190
DGN,HG3,3,1.938,2.31,2.109,0.188
DGN,N,2,123.2,124.0,123.600,0.566
DGP,H1',1,6.280,6.280,6.280,
DGP,H2',1,2.443,2.443,2.443,
DGP,H2'',1,2.765,2.765,2.765,
DGP,H3',1,4.664,4.664,4.664,
DGP,H4',1,4.205,4.205,4.205,
DGP,H5',1,3.909,3.909,3.909,
DGP,H5'',1,3.909,3.909,3.909,
DGP,H8,1,8.105,8.105,8.105,
DGP,HN21,1,6.310,6.310,6.310,
DGP,HN22,1,6.310,6.310,6.310,
DHA,C,11,164.9,169.0,167.059,1.739
DHA,CA,12,107.652,137.1,133.571,8.203
DHA,CB,14,27.064,114.436,95.246,28.957
DHA,H,16,7.87,10.476,9.289,0.953
DHA,HB1,12,5.80,6.76,6.289,0.419
DHA,HB2,18,5.34,5.69,5.540,0.122
DHA,HB3,6,5.097,5.987,5.405,0.324
DHA,N,11,116.4,124.873,120.998,2.609
DHA_2,H,2,8.224,9.169,8.697,0.668
DHA_2,HB1,2,5.958,6.253,6.106,0.209
DHA_2,HB2,2,5.458,5.499,5.479,0.029
DHA_2,N,2,123.031,126.596,124.814,2.521
DHAX,C,2,168.30,169.30,168.800,0.707
DHAX,CA,2,136.70,137.80,137.250,0.778
DHAX,CB,2,113.20,116.30,114.750,2.192
DHAX,H,3,9.11,9.76,9.327,0.375
DHAX,HB1,3,5.66,5.96,5.860,0.173
DHAX,HB2,3,5.55,5.68,5.637,0.075
DHAX,N,2,123.00,125.06,124.030,1.457
DHB_2,CG2,1,15.423,15.423,15.423,
DHB_2,H,1,12.663,12.663,12.663,
DHB_2,HB,1,6.033,6.033,6.033,
DHB_2,HG21,1,1.642,1.642,1.642,
DHB_2,N,1,139.087,139.087,139.087,
DHBX,C,1,168.90,168.90,168.900,
DHBX,CA,1,130.30,130.30,130.300,
DHBX,CB,1,137.90,137.90,137.900,
DHBX,CG1,1,15.40,15.40,15.400,
DHBX,H,2,9.11,9.73,9.420,0.438
DHBX,HA,1,6.70,6.70,6.700,
DHBX,HB,1,1.81,1.81,1.810,
DHBX,HB1,1,6.77,6.77,6.770,
DHBX,HD11,1,169.00,169.00,169.000,
DHBX,HD12,1,130.40,130.40,130.400,
DHBX,HD13,1,136.90,136.90,136.900,
DHBX,HG1,1,1.75,1.75,1.750,
DHBX,HG12,1,15.40,15.40,15.400,
DHBX,HG13,1,122.09,122.09,122.090,
DHBX,N,1,115.94,115.94,115.940,
DHN,C,3,167.962,168.814,168.381,0.426
DHN,CA,3,128.979,129.727,129.456,0.415
DHN,CB,3,135.931,136.488,136.186,0.281
DHN,CG2,3,14.129,14.283,14.230,0.087
DHN,H,5,8.089,9.767,8.995,0.800
DHN,HA,2,4.234,4.314,4.274,0.057
DHN,HB,3,6.623,6.668,6.652,0.025
DHN,HB2,2,1.765,1.980,1.873,0.152
DHN,HB3,2,1.588,1.874,1.731,0.202
DHN,HG1,1,1.593,1.593,1.593,
DHN,HG2,1,1.920,1.920,1.920,
DHN,HG21,3,1.426,1.781,1.641,0.189
DHN,HG3,1,1.842,1.842,1.842,
DI,H1,1,13.859,13.859,13.859,
DI,H1',1,6.437,6.437,6.437,
DI,H2,1,7.719,7.719,7.719,
DI,H2',1,2.791,2.791,2.791,
DI,H2'',1,3.180,3.180,3.180,
DI,H3',1,5.103,5.103,5.103,
DI,H4',1,4.658,4.658,4.658,
DI,H8,1,8.246,8.246,8.246,
DIL,CA,1,60.999,60.999,60.999,
DIL,H,1,8.632,8.632,8.632,
DIL,HA,1,4.300,4.300,4.300,
DIL,HB,1,1.975,1.975,1.975,
DIL,HD11,1,0.878,0.878,0.878,
DIL,HD12,1,0.878,0.878,0.878,
DIL,HD13,1,0.878,0.878,0.878,
DIL,HG12,1,1.195,1.195,1.195,
DIV,C,4,174.036,180.5,177.905,2.870
DIV,CA,3,59.606,61.3,60.304,0.885
DIV,CB1,4,25.2,28.677,27.582,1.623
DIV,CB2,4,20.235,27.9,23.430,3.469
DIV,CG,2,8.91,9.7,9.305,0.559
DIV,CG1,2,6.938,7.093,7.016,0.110
DIV,H,5,7.625,8.06,7.866,0.168
DIV,HB11,2,1.19,2.277,1.734,0.769
DIV,HB12,4,1.70,1.888,1.821,0.083
DIV,HB13,3,2.140,2.281,2.230,0.078
DIV,HB2,1,1.44,1.44,1.440,
DIV,HB21,1,1.554,1.554,1.554,
DIV,HB22,2,1.554,2.23,1.892,0.478
DIV,HB23,2,1.554,1.59,1.572,0.025
DIV,HG,2,0.63,0.78,0.705,0.106
DIV,HG11,1,0.853,0.853,0.853,
DIV,HG12,1,0.853,0.853,0.853,
DIV,HG13,1,0.853,0.853,0.853,
DIV,N,3,121.309,124.92,123.649,2.029
DIV,QB2,2,1.465,1.560,1.513,0.067
DIV,QG1,2,0.865,0.900,0.883,0.025
DKA,H21,1,2.303,2.303,2.303,
DKA,H31,1,1.143,1.143,1.143,
DKA,H41,1,1.007,1.007,1.007,
DKA,H51,1,0.908,0.908,0.908,
DKA,H61,1,0.841,0.841,0.841,
DKA,H71,1,0.650,0.650,0.650,
DLE,H,3,7.54,8.448,8.043,0.462
DLE,HA,3,4.380,4.47,4.417,0.047
DLE,HB2,3,1.48,1.676,1.575,0.098
DLE,HB3,3,1.52,1.676,1.622,0.088
DLE,HD1,1,0.926,0.926,0.926,
DLE,HD11,2,0.85,0.86,0.855,0.007
DLE,HD12,2,0.85,0.86,0.855,0.007
DLE,HD13,2,0.85,0.86,0.855,0.007
DLE,HD2,1,0.873,0.873,0.873,
DLE,HD21,2,0.88,0.92,0.900,0.028
DLE,HD22,2,0.88,0.92,0.900,0.028
DLE,HD23,2,0.88,0.92,0.900,0.028
DLE,HG,3,1.63,1.73,1.665,0.056
DLE,N,2,121.0,123.9,122.450,2.051
DLY,H,4,7.048,8.297,7.591,0.569
DLY,HA,4,4.107,4.218,4.152,0.048
DLY,HB2,4,1.444,1.531,1.488,0.045
DLY,HB3,4,1.444,1.531,1.488,0.045
DLY,HD2,4,1.402,1.513,1.458,0.046
DLY,HD3,4,1.402,1.513,1.458,0.046
DLY,HE2,4,2.656,2.746,2.695,0.039
DLY,HE3,4,2.656,2.746,2.695,0.039
DLY,HG2,4,0.992,1.166,1.102,0.078
DLY,HG3,4,0.992,1.166,1.102,0.078
DLY,HZ1,4,7.614,7.686,7.639,0.032
DLY,HZ2,4,7.614,7.686,7.639,0.032
DLY,HZ3,4,7.614,7.686,7.639,0.032
DNE,CA,15,50.700,52.988,51.949,0.675
DNE,H,15,6.35,8.60,7.833,0.788
DNE,HA,15,4.20,4.95,4.667,0.222
DNE,HB2,15,1.40,1.92,1.688,0.128
DNE,HD2,15,1.15,1.36,1.269,0.061
DNE,HE1,14,0.80,0.91,0.866,0.034
DNE,HG2,11,1.61,2.04,1.767,0.136
DNM,CA,3,54.873,55.9,55.524,0.566
DNM,HA,3,5.02,5.21,5.107,0.096
DNM,HB2,3,1.61,1.90,1.793,0.159
DNM,HC3,1,3.01,3.01,3.010,
DNM,HD2,3,1.20,1.28,1.243,0.040
DNM,HD3,2,1.14,1.19,1.165,0.035
DNM,HE1,3,0.80,0.86,0.840,0.035
DNM,HG2,3,1.39,1.84,1.557,0.247
DNP,H,3,7.87,8.33,8.093,0.230
DNP,HA,3,4.34,4.60,4.463,0.131
DNP,HB2,3,2.98,3.22,3.123,0.127
DNP,HB3,3,3.55,3.60,3.580,0.026
DNP,HG1,1,7.82,7.82,7.820,
DNS,CA,1,56.733,56.733,56.733,
DNS,H,1,7.846,7.846,7.846,
DNS,H10,1,7.292,7.292,7.292,
DNS,H11A,1,2.447,2.447,2.447,
DNS,H12,1,2.447,2.447,2.447,
DNS,H13,1,2.447,2.447,2.447,
DNS,H21,1,2.447,2.447,2.447,
DNS,H22,1,2.447,2.447,2.447,
DNS,H23,1,2.447,2.447,2.447,
DNS,H4,1,8.069,8.069,8.069,
DNS,H5,1,7.198,7.198,7.198,
DNS,H6,1,7.644,7.644,7.644,
DNS,H9,1,7.408,7.408,7.408,
DNS,HA,1,4.165,4.165,4.165,
DNS,HB2,1,1.779,1.779,1.779,
DNS,HB3,1,1.706,1.706,1.706,
DNS,HD2,1,1.706,1.706,1.706,
DNS,HD3,1,1.706,1.706,1.706,
DNS,HE2,1,2.773,2.773,2.773,
DNS,HE3,1,2.773,2.773,2.773,
DNS,HG2,1,1.266,1.266,1.266,
DNS,HG3,1,1.133,1.133,1.133,
DNS,HZ,1,6.953,6.953,6.953,
DOH,H,2,8.82,9.22,9.020,0.283
DOH,HA,2,5.06,5.16,5.110,0.071
DOH,HB,1,4.42,4.42,4.420,
DOH,HB2,1,4.78,4.78,4.780,
DPN,H,6,7.932,8.306,8.080,0.151
DPN,HA,8,4.485,5.445,4.719,0.340
DPN,HB2,7,2.749,3.546,3.055,0.346
DPN,HB3,7,2.659,3.546,2.989,0.391
DPN,HD1,6,6.778,7.298,7.071,0.220
DPN,HD2,3,6.778,7.259,7.092,0.272
DPN,HE1,4,7.163,7.359,7.246,0.099
DPN,HE2,1,7.359,7.359,7.359,
DPR,H,1,7.194,7.194,7.194,
DPR,HA,4,4.32,4.641,4.438,0.140
DPR,HB2,4,1.96,2.341,2.230,0.180
DPR,HB3,4,1.885,2.247,2.098,0.156
DPR,HD2,4,2.68,4.152,3.600,0.639
DPR,HD3,4,3.55,3.98,3.756,0.196
DPR,HG2,4,1.97,2.17,2.054,0.085
DPR,HG3,4,2.018,2.197,2.134,0.080
DQDPPN,CH21,4,5.43,5.94,5.733,0.219
DQDPPN,CH22,4,5.51,5.94,5.780,0.190
DQDPPN,H1,4,9.32,9.79,9.610,0.205
DQDPPN,H2,4,8.31,8.84,8.623,0.230
DQDPPN,H3,3,9.86,10.08,9.973,0.110
DQDPPN,H4,4,7.99,9.57,8.575,0.688
DQDPPN,H5,4,7.68,8.07,7.905,0.171
DQDPPN,H6,4,7.39,7.78,7.618,0.167
DSE,H,2,3.08,3.08,3.080,0.000
DSE,HA,2,4.91,4.92,4.915,0.007
DSE,HB2,2,3.95,3.96,3.955,0.007
DSE,HB3,2,4.03,4.03,4.030,0.000
DSG,C,1,177.664,177.664,177.664,
DSG,CA,2,50.4,67.093,58.747,11.804
DSG,CB,2,36.7,41.150,38.925,3.147
DSG,H,4,8.01,8.283,8.098,0.126
DSG,HA,3,4.47,4.65,4.543,0.095
DSG,HB2,4,2.50,3.231,2.703,0.354
DSG,HB3,3,2.52,3.128,2.763,0.322
DSG,HD21,4,6.93,7.787,7.279,0.407
DSG,HD22,4,6.75,7.37,7.069,0.307
DSG,N,1,119.193,119.193,119.193,
DSG,ND2,1,113.270,113.270,113.270,
DSN,C,2,174.9,178.135,176.518,2.287
DSN,CA,3,55.0,72.672,62.857,8.997
DSN,CB,3,31.2,65.273,52.524,18.585
DSN,H,8,7.81,8.453,8.193,0.224
DSN,HA,8,4.34,4.74,4.502,0.138
DSN,HB2,9,2.17,4.336,3.690,0.611
DSN,HB3,7,2.43,3.930,3.589,0.534
DSN,HG,2,1.454,4.87,3.162,2.415
DSN,N,1,116.425,116.425,116.425,
DTH,C,3,172.171,177.783,175.491,2.944
DTH,CA,2,72.363,72.429,72.396,0.047
DTH,CB,3,70.907,76.889,73.109,3.288
DTH,CG2,3,18.320,20.030,19.086,0.869
DTH,H,5,7.23,8.548,7.939,0.626
DTH,HA,2,4.667,4.718,4.693,0.036
DTH,HB,5,3.888,4.875,4.353,0.453
DTH,HG1,1,5.138,5.138,5.138,
DTH,HG21,4,1.113,1.193,1.154,0.033
DTH,HG22,4,1.113,1.193,1.154,0.033
DTH,HG23,4,1.113,1.193,1.154,0.033
DTH,N,3,119.761,123.631,121.252,2.082
DTR,CA,1,55.707,55.707,55.707,
DTR,CB,1,30.550,30.550,30.550,
DTR,CD1,1,127.900,127.900,127.900,
DTR,CE3,1,121.610,121.610,121.610,
DTR,CH2,1,124.760,124.760,124.760,
DTR,CZ2,1,114.840,114.840,114.840,
DTR,CZ3,1,121.900,121.900,121.900,
DTR,H,16,7.948,8.85,8.407,0.309
DTR,HA,16,4.350,5.360,4.641,0.325
DTR,HB1,1,3.280,3.280,3.280,
DTR,HB2,16,2.659,3.660,2.985,0.252
DTR,HB3,13,2.663,3.45,3.020,0.289
DTR,HD1,15,6.962,7.423,7.112,0.125
DTR,HE1,15,10.15,10.918,10.601,0.287
DTR,HE3,13,7.39,7.800,7.544,0.095
DTR,HH2,11,7.018,7.420,7.137,0.119
DTR,HZ2,12,7.301,7.690,7.388,0.117
DTR,HZ3,11,6.976,7.300,7.062,0.095
DTR,N,1,115.290,115.290,115.290,
DTT,H2,1,3.73,3.73,3.730,
DTT,H3,1,3.73,3.73,3.730,
DTY,CA,2,55.5,76.082,65.791,14.554
DTY,CB,2,35.4,45.007,40.204,6.793
DTY,CD1,1,129.5,129.5,129.500,
DTY,CD2,1,129.5,129.5,129.500,
DTY,CE1,1,114.9,114.9,114.900,
DTY,CE2,1,114.9,114.9,114.900,
DTY,H,3,8.204,8.56,8.351,0.186
DTY,HA,2,4.21,4.31,4.260,0.071
DTY,HB2,3,2.68,3.164,2.948,0.246
DTY,HB3,3,2.624,2.95,2.755,0.172
DTY,HD1,2,7.00,7.00,7.000,0.000
DTY,HD2,2,7.01,7.06,7.035,0.035
DTY,HE1,2,6.63,6.65,6.640,0.014
DTY,HE2,2,6.64,6.66,6.650,0.014
DTY,HH,2,9.18,9.19,9.185,0.007
DTY,N,1,129.274,129.274,129.274,
DU,H1',11,5.662,6.35,6.059,0.209
DU,H2',11,1.49,2.45,2.191,0.336
DU,H2'',11,1.954,2.80,2.531,0.263
DU,H3,8,11.22,14.38,13.036,1.441
DU,H3',11,4.488,4.91,4.807,0.146
DU,H4',11,3.758,4.51,4.264,0.196
DU,H5,11,1.98,5.73,3.902,1.823
DU,H5',9,3.722,4.24,4.067,0.211
DU,H5'',9,3.72,4.28,4.083,0.224
DU,H6,11,7.15,7.95,7.641,0.256
DU,P,2,-2.45,0.513,-0.969,2.095
DUR,H1',1,6.13,6.13,6.130,
DUR,H2',1,2.11,2.11,2.110,
DUR,H2'',1,2.39,2.39,2.390,
DUR,H3',1,4.66,4.66,4.660,
DUR,H4',1,4.22,4.22,4.220,
DUR,H5,1,5.81,5.81,5.810,
DUR,H5',1,4.05,4.05,4.050,
DUR,H5'',1,3.97,3.97,3.970,
DUR,H6,1,7.80,7.80,7.800,
DVA,H,2,8.135,8.358,8.247,0.158
DVA,HA,2,4.052,4.102,4.077,0.035
DVA,HB,2,2.040,2.086,2.063,0.033
DVA,HG1,2,0.955,0.983,0.969,0.020
DVA,HG2,2,0.918,0.961,0.940,0.030
DXB,C10,2,114.94,114.94,114.940,0.000
DXB,C1S,4,85.15,118.15,101.650,19.053
DXB,C2,2,80.82,80.82,80.820,0.000
DXB,C3S,4,74.50,82.35,78.425,4.532
DXB,C4,2,30.63,30.63,30.630,0.000
DXB,C4S,4,65.69,71.43,68.560,3.314
DXB,C5,2,102.55,102.55,102.550,0.000
DXB,C5S,4,16.72,21.53,19.125,2.777
DXB,CC7,4,13.02,36.67,24.845,13.654
DXB,CME,4,51.55,61.48,56.515,5.733
DXB,H10,4,6.61,15.25,10.930,4.988
DXB,H2,4,-59.28,4.59,-27.345,36.875
DXB,H3,4,-19.06,2.77,-8.145,12.604
DXB,H4A,4,-8.82,2.77,-3.025,6.691
DXB,H4E,4,-1.41,2.57,0.580,2.298
DXB,H5,4,6.91,32.16,19.535,14.578
DXB,HM1,4,-5.60,3.41,-1.095,5.202
DXB,HM5,4,-3.16,1.33,-0.915,2.592
DXB,HM7,4,2.60,26.93,14.765,14.047
DXB,HS1,4,-11.45,4.96,-3.245,9.474
DXB,HS3,4,-3.21,4.19,0.490,4.272
DXB,HS4,4,-1.69,4.27,1.290,3.441
EAB,HA2,3,3.718,4.405,4.141,0.370
EAB,HA3,3,3.790,4.430,4.188,0.348
EAB,HD2,3,6.455,7.393,6.951,0.471
EAB,HE,3,5.492,7.631,6.494,1.076
EAB,HG1,3,5.807,7.819,6.887,1.014
EAB,HG2,3,6.327,7.474,6.959,0.582
EAB,HJ1,3,5.980,7.768,6.827,0.898
EAB,HJ2,2,6.031,6.673,6.352,0.454
EAB,HK2,3,6.887,7.657,7.208,0.400
EAB,HL,3,6.973,7.360,7.109,0.218
EAB,HM2,3,3.075,3.829,3.496,0.385
EAB,HM3,3,3.584,3.829,3.697,0.124
EAB,HN1,3,7.643,8.281,8.063,0.364
EDO,H11,1,3.76,3.76,3.760,
EDO,H12,1,3.76,3.76,3.760,
EDO,H21,1,4.06,4.06,4.060,
EDO,H22,1,3.98,3.98,3.980,
EMD,H12,1,6.64,6.64,6.640,
EMD,H13,1,7.24,7.24,7.240,
EMD,H171,1,2.96,2.96,2.960,
EMD,H172,1,2.96,2.96,2.960,
EMD,H20,1,6.94,6.94,6.940,
EMD,H23,1,6.86,6.86,6.860,
EMD,H24,1,6.95,6.95,6.950,
EMD,H251,1,3.69,3.69,3.690,
EMD,H252,1,3.69,3.69,3.690,
EMD,H253,1,3.69,3.69,3.690,
EMD,H261,1,3.79,3.79,3.790,
EMD,H262,1,3.79,3.79,3.790,
EMD,H263,1,3.79,3.79,3.790,
EMD,H6,1,4.11,4.11,4.110,
EMD,H71,1,1.24,1.24,1.240,
EMD,H72,1,1.24,1.24,1.240,
EMD,H73,1,1.24,1.24,1.240,
EMD,H9,1,7.60,7.60,7.600,
ENT,H10,1,6.05,6.05,6.050,
ENT,H11,1,5.84,5.84,5.840,
ENT,H12,1,6.01,6.01,6.010,
ENT,H13,1,6.67,6.67,6.670,
ENT,H14,1,6.37,6.37,6.370,
ENT,H15,1,5.98,5.98,5.980,
ENT,H7,1,6.27,6.27,6.270,
ENT,H8,1,6.25,6.25,6.250,
ENT,H9,1,6.99,6.99,6.990,
ETA,HA1,2,3.38,3.38,3.380,0.000
ETA,HA2,2,3.38,3.38,3.380,0.000
ETA,HB1,2,3.38,3.54,3.460,0.113
ETA,HB2,2,3.38,3.54,3.460,0.113
ETA,HN1,2,7.66,7.75,7.705,0.064
ETA,HN2,2,7.66,7.75,7.705,0.064
ETA,HO,2,3.79,3.82,3.805,0.021
ETA,N,2,111.70,112.10,111.900,0.283
F191,H10,1,7.160,7.160,7.160,
F191,H11,1,0.980,0.980,0.980,
F191,H12,1,1.160,1.160,1.160,
F191,H121,1,7.160,7.160,7.160,
F191,H131,1,7.320,7.320,7.320,
F191,H14,1,2.220,2.220,2.220,
F191,H21,1,3.200,3.200,3.200,
F191,H22,1,2.940,2.940,2.940,
F191,H31,1,3.000,3.000,3.000,
F191,H32,1,2.870,2.870,2.870,
F191,H41,1,3.000,3.000,3.000,
F191,H42,1,2.870,2.870,2.870,
F191,H51,1,3.200,3.200,3.200,
F191,H52,1,2.940,2.940,2.940,
F191,H71,1,3.480,3.480,3.480,
F191,H72,1,3.300,3.300,3.300,
F191,H9,1,7.320,7.320,7.320,
FA,H1',8,6.149,6.395,6.279,0.091
FA,H2,8,6.393,7.722,7.174,0.417
FA,H2',8,5.026,5.255,5.157,0.068
FA,H3',6,4.742,4.852,4.789,0.044
FA,H8,8,7.617,8.196,7.911,0.231
FAD,1H5*,1,4.388,4.388,4.388,
FAD,1HM7,1,1.216,1.216,1.216,
FAD,1HM8,1,1.328,1.328,1.328,
FAD,2H5*,1,4.130,4.130,4.130,
FAD,2HM7,1,1.216,1.216,1.216,
FAD,2HM8,1,1.328,1.328,1.328,
FAD,3HM7,1,1.216,1.216,1.216,
FAD,3HM8,1,1.328,1.328,1.328,
FAD,AC1*,1,87.180,87.180,87.180,
FAD,AC2*,1,74.896,74.896,74.896,
FAD,AC3*,1,70.087,70.087,70.087,
FAD,AC4*,1,83.830,83.830,83.830,
FAD,AC5*,1,65.245,65.245,65.245,
FAD,AH1*,1,6.160,6.160,6.160,
FAD,AH2*,1,4.550,4.550,4.550,
FAD,AH3*,1,4.508,4.508,4.508,
FAD,AH4*,1,4.413,4.413,4.413,
FAD,AH51,1,4.370,4.370,4.370,
FAD,AH52,1,4.238,4.238,4.238,
FAD,C1*,1,47.982,47.982,47.982,
FAD,C2*,1,69.732,69.732,69.732,
FAD,C3*,1,73.323,73.323,73.323,
FAD,C4*,1,71.274,71.274,71.274,
FAD,C5*,1,67.904,67.904,67.904,
FAD,H11*,1,5.201,5.201,5.201,
FAD,H12*,1,5.023,5.023,5.023,
FAD,H2*,1,4.491,4.491,4.491,
FAD,H3*,1,3.986,3.986,3.986,
FAD,H4*,1,4.136,4.136,4.136,
FAD,H9,1,7.986,7.986,7.986,
FAG,H1',2,5.620,6.332,5.976,0.503
FAG,H2',2,2.300,2.931,2.616,0.446
FAG,H2'',2,1.878,2.795,2.337,0.648
FAG,H2a,1,1.756,1.756,1.756,
FAG,H2A1,1,0.975,0.975,0.975,
FAG,H2A2,1,1.650,1.650,1.650,
FAG,H2b,1,1.840,1.840,1.840,
FAG,H3,1,11.81,11.81,11.810,
FAG,H3',2,4.541,5.032,4.787,0.347
FAG,H31,1,1.845,1.845,1.845,
FAG,H32,1,2.283,2.283,2.283,
FAG,H3a,1,2.571,2.571,2.571,
FAG,H3b,1,3.189,3.189,3.189,
FAG,H4',2,4.108,4.645,4.377,0.380
FAG,H5,1,5.723,5.723,5.723,
FAG,H5',2,3.820,4.216,4.018,0.280
FAG,H5'',2,3.737,4.451,4.094,0.505
FAG,H5B,2,5.708,5.730,5.719,0.016
FAG,H6a,2,6.130,6.138,6.134,0.006
FAG,H8,2,8.272,8.328,8.300,0.040
FAG,H8A,2,5.657,5.775,5.716,0.083
FAG,H9,2,6.103,6.157,6.130,0.038
FAG,H9a,2,3.467,3.655,3.561,0.133
FAG,HM,1,3.510,3.510,3.510,
FAG,HN21,1,6.319,6.319,6.319,
FAG,HN22,1,6.777,6.777,6.777,
FAG,Me,1,3.757,3.757,3.757,
FC,H1',2,5.798,5.812,5.805,0.010
FC,H2',2,5.056,5.116,5.086,0.042
FC,H5,2,5.415,5.672,5.544,0.182
FC,H6,2,7.649,7.747,7.698,0.069
FDA,1HM7,1,8.506,8.506,8.506,
FDA,1HM8,1,6.711,6.711,6.711,
FDA,2HM8,1,6.899,6.899,6.899,
FDA,AH61,1,7.163,7.163,7.163,
FDA,AH62,1,7.985,7.985,7.985,
FDA,AN6,1,84.432,84.432,84.432,
FDA,HN3,1,10.604,10.604,10.604,
FDA,N3,1,118.095,118.095,118.095,
FG,H1,3,12.446,13.086,12.670,0.361
FG,H1',4,5.877,6.197,6.093,0.147
FG,H2',4,5.096,5.570,5.226,0.230
FG,H3',2,4.516,4.688,4.602,0.122
FG,H8,4,6.963,8.095,7.473,0.498
FME,C,5,174.943,176.36,175.703,0.691
FME,C1,1,181.559,181.559,181.559,
FME,CA,5,53.33,55.38,54.414,0.906
FME,CB,5,33.01,33.797,33.255,0.318
FME,CE,3,16.83,17.18,17.026,0.179
FME,CG,5,27.61,33.26,31.600,2.308
FME,CN,2,167.11,167.25,167.180,0.099
FME,H,5,8.59,8.63,8.600,0.017
FME,H1,1,8.141,8.141,8.141,
FME,HA,6,4.42,4.70,4.524,0.106
FME,HB1,1,1.913,1.913,1.913,
FME,HB2,6,1.998,2.63,2.211,0.267
FME,HB3,5,2.00,2.63,2.201,0.246
FME,HCN,3,8.14,8.19,8.171,0.027
FME,HE1,3,2.03,2.07,2.050,0.020
FME,HE2,2,2.03,2.07,2.050,0.028
FME,HE3,2,2.03,2.07,2.050,0.028
FME,HG2,6,2.13,2.77,2.512,0.224
FME,HG3,5,1.94,2.64,2.456,0.296
FME,HN,1,8.157,8.157,8.157,
FME,N,5,127.44,129.20,128.283,0.776
FMN,C1R,1,50.558,50.558,50.558,
FMN,C2R,1,71.815,71.815,71.815,
FMN,C3R,1,76.290,76.290,76.290,
FMN,C6,1,132.795,132.795,132.795,
FMN,C7M,1,20.532,20.532,20.532,
FMN,C8M,1,24.282,24.282,24.282,
FMN,C9,1,119.376,119.376,119.376,
FMN,H1R1,1,5.063,5.063,5.063,
FMN,H1R2,1,4.863,4.863,4.863,
FMN,H2R,1,4.402,4.402,4.402,
FMN,H3,1,12.360,12.360,12.360,
FMN,H3R,1,3.918,3.918,3.918,
FMN,H6,1,7.670,7.670,7.670,
FMN,H7M1,1,1.241,1.241,1.241,
FMN,H8M1,1,2.547,2.547,2.547,
FMN,H9,1,7.879,7.879,7.879,
FMN,N3,1,162.270,162.270,162.270,
FTR,H,1,9.240,9.240,9.240,
FTR,HD1,1,6.800,6.800,6.800,
FTR,HE1,1,9.950,9.950,9.950,
FTR,HE3,1,7.200,7.200,7.200,
FTR,HH2,1,6.800,6.800,6.800,
FTR,HZ2,1,7.210,7.210,7.210,
FTR,N,1,123.830,123.830,123.830,
FU,H1',7,5.822,6.013,5.898,0.085
FU,H2',7,4.918,5.418,5.099,0.172
FU,H3,3,13.875,14.148,13.984,0.144
FU,H3',2,4.288,4.613,4.451,0.230
FU,H5,7,5.096,5.676,5.431,0.217
FU,H6,7,7.269,7.882,7.669,0.222
FUC,H1,4,4.35,5.313,4.832,0.393
FUC,H2,4,3.43,3.753,3.578,0.158
FUC,H3,4,3.55,4.161,3.825,0.253
FUC,H4,4,3.64,3.923,3.827,0.127
FUC,H5,4,3.68,5.054,4.250,0.577
FUC,H6,1,1.033,1.033,1.033,
FUC,H61,3,1.029,1.18,1.089,0.080
FUC,H62,3,1.029,1.18,1.089,0.080
FUC,H63,3,1.029,1.18,1.089,0.080
GFL,F,4,-119.468,-118.553,-118.953,0.460
GFL,H1',4,5.835,6.147,5.960,0.135
GFL,H2',4,5.133,5.579,5.455,0.215
GFL,H3',4,4.633,5.002,4.903,0.180
GFL,H4',4,4.034,4.285,4.149,0.132
GFL,H8,4,7.427,7.624,7.509,0.084
GFL,HN1,3,12.490,13.010,12.788,0.268
GLC,C1,1,105.0,105.0,105.000,
GLC,C2,1,75.6,75.6,75.600,
GLC,C3,1,76.8,76.8,76.800,
GLC,C4,1,81.1,81.1,81.100,
GLC,C5,1,77.5,77.5,77.500,
GLC,C6,1,62.6,62.6,62.600,
GLC,H1,1,4.53,4.53,4.530,
GLC,H2,1,3.36,3.36,3.360,
GLC,H3,1,3.66,3.66,3.660,
GLC,H4,1,3.67,3.67,3.670,
GLC,H5,1,3.62,3.62,3.620,
GLC,H61,1,3.98,3.98,3.980,
GLC,H62,1,3.82,3.82,3.820,
GLY_NH2,H,1,8.42,8.42,8.420,
GLY_NH2,HA2,1,3.87,3.87,3.870,
GLY_NH2,HA3,1,3.91,3.91,3.910,
GLZ,CA,1,46.93,46.93,46.930,
GLZ,H,1,8.06,8.06,8.060,
GLZ,N,1,114.56,114.56,114.560,
GM1,H,1,8.12,8.12,8.120,
GM1,H21,1,3.62,3.62,3.620,
GM1,H22,1,3.69,3.69,3.690,
GM1,HA2,1,3.95,3.95,3.950,
GM1,HA3,1,3.81,3.81,3.810,
GM1,HN11,1,7.77,7.77,7.770,
GM1,NH21,1,7.26,7.26,7.260,
GM1,NH22,1,6.86,6.86,6.860,
GMP,H1',1,5.511,5.511,5.511,
GMP,H8,1,8.141,8.141,8.141,
GND,HA,1,4.144,4.144,4.144,
GND,HB1,1,2.204,2.204,2.204,
GND,HB2,1,1.62,1.62,1.620,
GND,HG1,1,2.212,2.212,2.212,
GND,HG2,1,2.092,2.092,2.092,
GND,HH21,1,7.472,7.472,7.472,
GND,HH22,1,6.773,6.773,6.773,
GND,HN1,1,7.314,7.314,7.314,
GND,HN2,1,7.314,7.314,7.314,
GND,HN3,1,7.314,7.314,7.314,
GNP,H1,3,13.055,13.068,13.064,0.008
GNP,H1',3,6.016,6.106,6.052,0.048
GNP,H2',2,4.582,4.904,4.743,0.228
GNP,H21,3,6.283,6.351,6.306,0.039
GNP,H22,3,6.283,6.351,6.306,0.039
GNP,H3',2,4.349,4.722,4.536,0.264
GNP,H5'2,1,1.482,1.482,1.482,
GNP,H8,3,7.920,8.091,8.006,0.086
GNP,HN1,2,10.733,13.249,11.991,1.779
GNP,HN21,1,12.781,12.781,12.781,
GNP,HN22,1,12.781,12.781,12.781,
GPR,HA,2,4.546,4.568,4.557,0.016
GPR,HB2,1,2.697,2.697,2.697,
GPR,HB3,1,2.079,2.079,2.079,
GPR,HD2,2,3.882,3.969,3.926,0.062
GPR,HD3,2,3.499,3.603,3.551,0.074
GPR,HG11,1,2.035,2.035,2.035,
GPR,HG12,1,2.035,2.035,2.035,
GPR,QB,1,2.495,2.495,2.495,
GTP,H1',1,5.957,5.957,5.957,
GTP,H3',1,4.552,4.552,4.552,
GTP,H4',1,4.379,4.379,4.379,
GTP,H5',1,4.612,4.612,4.612,
GTP,H5'',1,4.342,4.342,4.342,
GTP,H8,1,8.143,8.143,8.143,
GTP,HN1,1,10.767,10.767,10.767,
GTT,HA1,1,3.32,3.32,3.320,
GTT,HA2,1,5.00,5.00,5.000,
GTT,HA31,1,3.60,3.60,3.600,
GTT,HA32,1,4.00,4.00,4.000,
GTT,HB11,1,1.90,1.90,1.900,
GTT,HB12,1,0.65,0.65,0.650,
GTT,HB21,1,2.97,2.97,2.970,
GTT,HB22,1,4.04,4.04,4.040,
GTT,HG11,1,2.67,2.67,2.670,
GTT,HG12,1,2.35,2.35,2.350,
GTT,HN2,1,9.58,9.58,9.580,
GTT,HN3,1,8.65,8.65,8.650,
GYC,CA,2,48.518,49.362,48.940,0.597
GYC,CB,2,24.75,25.808,25.279,0.748
GYC,H,2,7.321,7.436,7.379,0.081
GYC,N,2,113.537,115.672,114.605,1.510
HAL,CA,2,53.60,53.60,53.600,0.000
HAL,HA,2,6.30,6.30,6.300,0.000
HEB,HAA1,2,3.52,14.24,8.880,7.580
HEB,HAA2,2,2.63,5.63,4.130,2.121
HEB,HAB,2,3.93,6.65,5.290,1.923
HEB,HAB2,1,2.75,2.75,2.750,
HEB,HAC,3,6.67,8.02,7.443,0.696
HEB,HAD1,2,8.40,13.05,10.725,3.288
HEB,HAD2,2,7.75,12.27,10.010,3.196
HEB,HBA1,2,-0.11,1.11,0.500,0.863
HEB,HBA2,2,-0.57,0.20,-0.185,0.544
HEB,HBB1,3,0.82,3.44,2.167,1.312
HEB,HBB2,3,0.82,3.44,2.167,1.312
HEB,HBB3,3,0.82,3.44,2.167,1.312
HEB,HBC1,3,-2.04,6.06,1.710,4.083
HEB,HBC2,3,-2.44,5.58,1.773,4.025
HEB,HBD1,2,0.46,1.38,0.920,0.651
HEB,HBD2,2,0.75,1.12,0.935,0.262
HEB,HHA,3,-2.30,9.57,2.417,6.299
HEB,HHB,3,0.61,9.37,4.063,4.665
HEB,HHC,3,-3.22,9.11,2.317,6.260
HEB,HHD,3,-1.26,9.06,2.957,5.413
HEB,HMA1,3,3.18,13.27,8.797,5.141
HEB,HMA2,3,3.18,13.27,8.797,5.141
HEB,HMA3,3,3.18,13.27,8.797,5.141
HEB,HMB1,3,3.22,11.00,7.730,4.036
HEB,HMB2,3,3.22,11.00,7.730,4.036
HEB,HMB3,3,3.22,11.00,7.730,4.036
HEB,HMC1,3,3.40,15.70,10.383,6.317
HEB,HMC2,3,3.40,15.70,10.383,6.317
HEB,HMC3,3,3.40,15.70,10.383,6.317
HEB,HMD1,3,2.67,19.41,11.730,8.455
HEB,HMD2,3,2.67,19.41,11.730,8.455
HEB,HMD3,3,2.67,19.41,11.730,8.455
HEC,1HAA,5,0.823,12.378,5.358,4.240
HEC,1HAD,6,1.442,17.92,6.457,5.909
HEC,1HBA,5,-1.215,4.08,1.219,2.340
HEC,1HBB,2,5.36,5.36,5.360,0.000
HEC,1HBC,2,6.38,6.40,6.390,0.014
HEC,1HBD,6,-1.446,4.68,1.273,2.305
HEC,1HMA,4,3.36,44.49,23.350,23.102
HEC,1HMB,4,3.52,9.87,6.425,3.383
HEC,1HMC,4,4.32,38.22,20.820,19.056
HEC,1HMD,4,3.38,15.79,9.190,6.734
HEC,2HAA,4,3.119,6.802,4.105,1.800
HEC,2HAD,4,1.765,17.683,7.466,7.071
HEC,2HBA,4,-1.383,3.79,0.387,2.381
HEC,2HBB,2,5.36,5.36,5.360,0.000
HEC,2HBC,2,6.38,6.40,6.390,0.014
HEC,2HBD,3,-1.147,0.108,-0.711,0.710
HEC,2HMA,4,3.36,44.49,23.350,23.102
HEC,2HMB,4,3.52,9.87,6.425,3.383
HEC,2HMC,4,4.32,38.22,20.820,19.056
HEC,2HMD,4,3.38,15.79,9.190,6.734
HEC,3HBC,2,6.38,6.40,6.390,0.014
HEC,3HMA,4,3.36,44.49,23.350,23.102
HEC,3HMB,4,3.52,9.87,6.425,3.383
HEC,3HMC,4,4.32,38.22,20.820,19.056
HEC,3HMD,4,3.38,15.79,9.190,6.734
HEC,CAA,2,-21.7,24.628,1.464,32.759
HEC,CAB,2,5.3,35.982,20.641,21.695
HEC,CAC,1,39.69,39.69,39.690,
HEC,CAD,2,-4.0,24.576,10.288,20.206
HEC,CBA,2,44.845,111.8,78.323,47.344
HEC,CBB,2,26.263,41.2,33.732,10.562
HEC,CBC,2,22.395,90.1,56.248,47.875
HEC,CBD,2,44.055,82.0,63.028,26.831
HEC,CHA,1,98.044,98.044,98.044,
HEC,CHB,1,98.033,98.033,98.033,
HEC,CHC,1,99.366,99.366,99.366,
HEC,CHD,1,99.285,99.285,99.285,
HEC,CMA,1,13.043,13.043,13.043,
HEC,CMB,2,-29.6,15.285,-7.158,31.738
HEC,CMC,1,15.108,15.108,15.108,
HEC,CMD,2,-32.8,15.055,-8.873,33.839
HEC,HA,1,10.298,10.298,10.298,
HEC,HAA1,26,-2.66,15.39,6.223,4.982
HEC,HAA2,25,1.97,14.49,5.594,3.037
HEC,HAB,33,-1.782,6.86,2.082,3.106
HEC,HAC,35,-3.26,6.55,1.930,3.298
HEC,HAD1,26,-3.96,17.774,4.294,6.320
HEC,HAD2,23,-4.07,17.14,3.380,6.180
HEC,HAM,1,9.29,9.29,9.290,
HEC,HB2,1,9.61,9.61,9.610,
HEC,HB3,1,11.494,11.494,11.494,
HEC,HBA1,25,-3.61,3.46,1.444,1.954
HEC,HBA2,24,-3.77,3.62,1.333,2.127
HEC,HBB,24,-3.68,2.95,0.045,1.997
HEC,HBB1,7,-1.37,2.034,0.882,1.441
HEC,HBB2,6,-1.37,2.034,0.723,1.510
HEC,HBB3,4,-1.37,2.034,0.094,1.489
HEC,HBC,23,-2.36,2.98,0.521,1.776
HEC,HBC1,8,-1.855,2.47,0.895,1.604
HEC,HBC2,7,-1.855,2.43,0.669,1.590
HEC,HBC3,7,-1.855,2.43,0.669,1.590
HEC,HBD1,23,-0.94,4.239,1.483,1.586
HEC,HBD2,24,-1.27,3.947,1.049,1.734
HEC,HBM,1,9.62,9.62,9.620,
HEC,HDM,1,9.02,9.02,9.020,
HEC,HGM,1,9.59,9.59,9.590,
HEC,HHA,34,-1.17,12.46,6.890,4.574
HEC,HHB,31,-3.60,10.33,3.958,5.105
HEC,HHC,35,-2.58,12.59,6.583,5.167
HEC,HHD,35,-6.37,10.44,4.690,5.646
HEC,HM3,4,9.54,23.08,13.098,6.661
HEC,HMA,24,-3.93,32.43,13.881,13.693
HEC,HMA1,8,-0.841,24.913,14.214,10.808
HEC,HMA2,7,-0.841,24.913,15.708,10.745
HEC,HMA3,7,-0.841,24.913,15.708,10.745
HEC,HMB,24,3.18,19.16,10.329,6.411
HEC,HMB1,8,3.62,18.54,12.382,6.192
HEC,HMB2,7,3.68,18.54,13.634,5.487
HEC,HMB3,7,3.68,18.54,13.634,5.487
HEC,HMC,19,3.02,32.27,9.817,7.977
HEC,HMC1,8,3.27,22.29,13.077,7.453
HEC,HMC2,7,3.87,22.29,14.478,6.818
HEC,HMC3,7,3.87,22.29,14.478,6.818
HEC,HMD,24,3.07,20.95,11.247,7.161
HEC,HMD1,8,3.22,23.24,15.299,8.731
HEC,HMD2,7,3.32,23.24,17.024,7.819
HEC,HMD3,7,3.32,23.24,17.024,7.819
HEC,HP61,1,3.46,3.46,3.460,
HEC,HP62,1,4.17,4.17,4.170,
HEC,HP64,1,3.93,3.93,3.930,
HEC,HP71,1,4.14,4.14,4.140,
HEC,HP72,1,3.63,3.63,3.630,
HEC,HT2A,1,5.20,5.20,5.200,
HEC,HT4A,1,6.36,6.36,6.360,
HEC,QM1,1,3.50,3.50,3.500,
HEC,QM3,1,3.84,3.84,3.840,
HEC,QM5,1,3.59,3.59,3.590,
HEC,QM8,1,2.16,2.16,2.160,
HEC,QT2,1,1.44,1.44,1.440,
HEC,QT4,1,2.58,2.58,2.580,
HEC_ox,1HAA,1,8.11,8.11,8.110,
HEC_ox,1HAD,1,9.61,9.61,9.610,
HEC_ox,1HBA,1,-0.09,-0.09,-0.090,
HEC_ox,1HBC,1,0.21,0.21,0.210,
HEC_ox,1HBD,1,-2.16,-2.16,-2.160,
HEC_ox,1HMA,1,14.56,14.56,14.560,
HEC_ox,1HMB,1,8.62,8.62,8.620,
HEC_ox,1HMC,1,17.57,17.57,17.570,
HEC_ox,1HMD,1,12.80,12.80,12.800,
HEC_ox,2HAA,1,4.63,4.63,4.630,
HEC_ox,2HAD,1,3.83,3.83,3.830,
HEC_ox,2HBA,1,-0.40,-0.40,-0.400,
HEC_ox,2HBC,1,0.21,0.21,0.210,
HEC_ox,2HBD,1,0.62,0.62,0.620,
HEC_ox,2HMA,1,14.56,14.56,14.560,
HEC_ox,2HMB,1,8.62,8.62,8.620,
HEC_ox,2HMC,1,17.57,17.57,17.570,
HEC_ox,2HMD,1,12.80,12.80,12.800,
HEC_ox,3HBC,1,0.21,0.21,0.210,
HEC_ox,3HMA,1,14.56,14.56,14.560,
HEC_ox,3HMB,1,8.62,8.62,8.620,
HEC_ox,3HMC,1,17.57,17.57,17.570,
HEC_ox,3HMD,1,12.80,12.80,12.800,
HEC_ox,HAB,1,-2.27,-2.27,-2.270,
HEC_ox,HAC,1,-0.42,-0.42,-0.420,
HEC_ox,HHA,1,1.57,1.57,1.570,
HEC_ox,HHB,1,-2.38,-2.38,-2.380,
HEC_ox,HHC,1,2.43,2.43,2.430,
HEM,1HAD,1,3.58,3.58,3.580,
HEM,1HBB,1,2.47,2.47,2.470,
HEM,1HBC,1,2.44,2.44,2.440,
HEM,1HMA,1,2.93,2.93,2.930,
HEM,1HMB,1,3.70,3.70,3.700,
HEM,1HMC,1,3.64,3.64,3.640,
HEM,1HMD,1,3.39,3.39,3.390,
HEM,2HAD,1,3.58,3.58,3.580,
HEM,2HBB,1,2.47,2.47,2.470,
HEM,2HBC,1,2.44,2.44,2.440,
HEM,2HMA,1,2.93,2.93,2.930,
HEM,2HMB,1,3.70,3.70,3.700,
HEM,2HMC,1,3.64,3.64,3.640,
HEM,2HMD,1,3.39,3.39,3.390,
HEM,3HBC,1,2.44,2.44,2.440,
HEM,3HMA,1,2.93,2.93,2.930,
HEM,3HMB,1,3.70,3.70,3.700,
HEM,3HMC,1,3.64,3.64,3.640,
HEM,3HMD,1,3.39,3.39,3.390,
HEM,CAA,3,-29.6,24.9,6.633,31.379
HEM,CAB,3,10.5,36.2,27.200,14.477
HEM,CAC,2,38.6,39.0,38.800,0.283
HEM,CAD,3,1.75,25.7,17.650,13.770
HEM,CBA,3,24.7,123.2,63.800,52.294
HEM,CBB,7,0.480,34.9,12.965,14.370
HEM,CBC,7,0.406,101.9,22.026,36.669
HEM,CBD,2,25.8,45.8,35.800,14.142
HEM,CHA,2,97.0,98.1,97.550,0.778
HEM,CHB,2,99.4,99.8,99.600,0.283
HEM,CHC,2,98.9,99.8,99.350,0.636
HEM,CHD,2,97.6,100.2,98.900,1.838
HEM,CMA,2,12.4,12.4,12.400,0.000
HEM,CMB,7,-22.7,16.1,3.412,12.864
HEM,CMC,6,2.986,15.1,7.225,6.073
HEM,CMD,7,-24.9,14.6,2.465,13.176
HEM,H,4,6.137,7.978,7.016,0.774
HEM,H2D,1,12.38,12.38,12.380,
HEM,HA,4,3.972,4.540,4.337,0.250
HEM,HAA,4,4.27,4.76,4.450,0.214
HEM,HAA1,15,0.00,13.58,5.308,3.920
HEM,HAA2,16,-1.02,19.14,4.974,5.218
HEM,HAAA,4,3.11,3.93,3.653,0.375
HEM,HAB,23,-1.31,16.82,7.256,4.010
HEM,HAB1,1,5.992,5.992,5.992,
HEM,HAC,23,2.17,8.290,6.356,1.283
HEM,HAC1,1,6.210,6.210,6.210,
HEM,HAD,4,3.87,4.57,4.313,0.315
HEM,HAD1,16,-1.33,16.06,4.773,3.820
HEM,HAD2,16,-3.28,12.57,4.334,3.177
HEM,HADA,4,3.81,4.54,4.108,0.317
HEM,HB2,4,1.452,3.718,2.486,0.934
HEM,HB3,3,1.223,3.124,2.015,0.990
HEM,HBA,4,3.19,4.04,3.515,0.366
HEM,HBA1,16,-0.78,3.670,2.227,1.386
HEM,HBA2,13,-1.22,3.664,1.842,1.720
HEM,HBAA,4,2.71,3.27,3.010,0.250
HEM,HBB,11,-4.54,5.380,0.812,2.662
HEM,HBB1,10,-5.31,5.799,1.356,3.801
HEM,HBB2,9,-5.8,5.595,1.649,4.042
HEM,HBB3,1,1.908,1.908,1.908,
HEM,HBBA,2,-5.15,5.080,-0.035,7.234
HEM,HBC,11,-1.67,6.030,2.138,1.986
HEM,HBC1,10,-1.67,5.990,2.960,2.411
HEM,HBC2,9,-1.96,6.142,2.818,2.623
HEM,HBC3,1,2.446,2.446,2.446,
HEM,HBCA,2,-2.14,5.920,1.890,5.699
HEM,HBD,4,2.92,3.51,3.238,0.279
HEM,HBD1,10,1.26,3.394,2.737,0.586
HEM,HBD2,11,0.84,3.830,3.021,0.840
HEM,HBDA,4,2.92,3.85,3.288,0.442
HEM,HHA,19,9.17,9.90,9.444,0.185
HEM,HHA1,1,9.277,9.277,9.277,
HEM,HHB,22,-6.06,10.208,7.564,5.087
HEM,HHB1,1,9.178,9.178,9.178,
HEM,HHC,20,1.61,10.530,9.030,1.800
HEM,HHC1,1,9.776,9.776,9.776,
HEM,HHD,19,0.09,9.86,8.857,2.182
HEM,HHD1,1,9.311,9.311,9.311,
HEM,HMA,12,2.10,35.30,8.862,11.968
HEM,HMA1,12,3.305,35.74,11.872,11.247
HEM,HMA2,7,3.305,9.7,4.880,2.491
HEM,HMA3,7,3.305,9.7,4.880,2.491
HEM,HMB,12,2.59,15.07,5.694,4.266
HEM,HMB1,9,3.523,16.52,8.736,5.269
HEM,HMB2,6,3.523,16.52,7.475,5.806
HEM,HMB3,6,3.523,16.52,7.475,5.806
HEM,HMC,12,3.00,34.10,9.097,11.543
HEM,HMC1,12,2.978,32.44,9.204,8.468
HEM,HMC2,7,2.978,14.39,5.627,4.159
HEM,HMC3,7,2.978,14.39,5.627,4.159
HEM,HMD,12,2.97,21.27,6.820,6.325
HEM,HMD1,12,2.507,24.27,10.865,8.791
HEM,HMD2,7,2.507,24.27,8.056,8.608
HEM,HMD3,7,2.507,24.27,8.056,8.608
HEM,QM8,4,3.113,3.612,3.318,0.211
HEMC,HA62,4,2.992,4.158,3.657,0.541
HEMC,HA63,4,4.399,4.747,4.541,0.152
HEMC,HA72,4,2.711,4.404,3.834,0.776
HEMC,HA73,4,3.710,4.091,3.902,0.184
HEMC,HAM,4,8.987,9.777,9.326,0.359
HEMC,HB62,3,3.268,3.309,3.291,0.021
HEMC,HB63,4,1.047,4.190,3.087,1.455
HEMC,HB72,3,2.375,3.338,3.005,0.546
HEMC,HB73,3,2.933,3.146,3.034,0.107
HEMC,HBM,4,8.620,9.544,9.068,0.466
HEMC,HDM,4,7.329,9.505,8.462,1.093
HEMC,HGM,4,9.436,9.731,9.635,0.135
HEMC,HT2A,4,5.694,6.523,5.995,0.372
HEMC,HT4A,4,5.199,6.464,5.939,0.582
HEMC,QM1,4,1.807,3.606,2.914,0.859
HEMC,QM3,4,2.798,3.986,3.394,0.531
HEMC,QM5,4,3.401,3.548,3.465,0.062
HEMC,QM8,4,1.130,3.254,2.346,1.042
HEMC,QT2,4,1.852,2.692,2.313,0.405
HEMC,QT4,4,-1.030,2.480,0.968,1.787
HEME,HAM,1,9.79,9.79,9.790,
HEME,HAP61,1,4.31,4.31,4.310,
HEME,HAP62,1,3.85,3.85,3.850,
HEME,HAP71,1,4.39,4.39,4.390,
HEME,HAP72,1,4.49,4.49,4.490,
HEME,HBM,1,9.37,9.37,9.370,
HEME,HBP63,1,3.07,3.07,3.070,
HEME,HBP64,1,2.82,2.82,2.820,
HEME,HBP73,1,3.17,3.17,3.170,
HEME,HBP74,1,2.94,2.94,2.940,
HEME,HDM,1,8.99,8.99,8.990,
HEME,HGM,1,9.58,9.58,9.580,
HEME,HT2A,1,5.83,5.83,5.830,
HEME,HT4A,1,6.25,6.25,6.250,
HEME,QM1,1,3.30,3.30,3.300,
HEME,QM3,1,3.77,3.77,3.770,
HEME,QM5,1,3.30,3.30,3.300,
HEME,QM8,1,2.94,2.94,2.940,
HEME,QT2,1,1.82,1.82,1.820,
HEME,QT4,1,2.19,2.19,2.190,
HEM_ox,1HAA,9,1.4,15.72,5.817,6.481
HEM_ox,1HAD,9,-2.606,23.526,9.459,8.783
HEM_ox,1HBA,9,-2.752,2.884,-0.131,1.826
HEM_ox,1HBB,9,-4.68,0.991,-2.281,1.951
HEM_ox,1HBC,9,-3.619,1.912,-0.640,1.747
HEM_ox,1HBD,9,-0.917,1.590,0.282,0.803
HEM_ox,1HMA,9,-3.249,29.75,15.391,11.405
HEM_ox,1HMB,9,4.635,23.296,15.677,5.303
HEM_ox,1HMC,9,4.255,29.18,11.834,8.283
HEM_ox,1HMD,9,6.596,22.259,18.785,4.961
HEM_ox,2HAA,9,-2.753,19.315,4.887,6.188
HEM_ox,2HAD,9,-3.244,16.176,6.104,6.011
HEM_ox,2HBA,9,-116,4.900,-12.085,39.020
HEM_ox,2HBB,5,-4.39,-0.71,-3.016,1.472
HEM_ox,2HBC,5,0.04,1.78,0.682,0.717
HEM_ox,2HBD,9,-2.03,0.531,-0.947,1.082
HEM_ox,2HMA,5,8.75,29.75,13.096,9.311
HEM_ox,2HMB,5,14.25,16.35,15.464,0.836
HEM_ox,2HMC,5,8.12,29.18,12.580,9.284
HEM_ox,2HMD,5,20.11,22.01,21.132,0.798
HEM_ox,3HBB,1,-0.71,-0.71,-0.710,
HEM_ox,3HBC,1,1.78,1.78,1.780,
HEM_ox,3HMA,5,8.75,29.75,13.096,9.311
HEM_ox,3HMB,5,14.25,16.35,15.464,0.836
HEM_ox,3HMC,5,8.12,29.18,12.580,9.284
HEM_ox,3HMD,5,20.11,22.01,21.132,0.798
HEM_ox,HAB,9,-1.642,14.26,6.315,7.226
HEM_ox,HAC,8,-4.154,7.3,2.926,4.256
HEM_ox,HHA,9,-0.098,11.572,4.792,4.134
HEM_ox,HHB,8,-3.323,7.716,1.471,3.083
HEM_ox,HHC,9,-0.815,12.820,4.232,4.926
HEM_ox,HHD,9,-8.073,10.613,1.373,5.434
HHK,H,1,7.911,7.911,7.911,
HHK,HA,1,4.269,4.269,4.269,
HHK,HB2,1,1.454,1.454,1.454,
HHK,HD1,1,1.342,1.342,1.342,
HHK,HE1,1,2.994,2.994,2.994,
HHK,HG2,1,1.191,1.191,1.191,
HHK,HH1,1,7.611,7.611,7.611,
HHK,HT1,1,3.032,3.032,3.032,
HHK,HZ1,1,1.161,1.161,1.161,
HIA,H,2,7.799,8.41,8.105,0.432
HIA,HA,2,4.454,4.56,4.507,0.075
HIA,HB2,2,3.065,3.25,3.158,0.131
HIA,HB3,2,2.957,3.15,3.054,0.136
HIA,HD2,2,7.022,8.64,7.831,1.144
HIA,HE1,2,7.37,7.625,7.498,0.180
HIA,HXT1,1,7.745,7.745,7.745,
HIA,HXT2,1,7.745,7.745,7.745,
HNE,H1,3,5.540,5.739,5.616,0.108
HNE,H2,2,1.416,2.130,1.773,0.505
HNE,H3,3,2.284,3.474,2.780,0.619
HNE,H4,3,2.888,4.323,3.608,0.718
HNE,H5C1,2,0.947,1.297,1.122,0.247
HNE,H5C2,2,1.164,1.637,1.401,0.334
HNE,H6C1,2,1.212,1.477,1.345,0.187
HNE,H6C2,2,1.212,1.477,1.345,0.187
HNE,H7C1,2,1.046,1.414,1.230,0.260
HNE,H7C2,2,1.046,1.414,1.230,0.260
HNE,H8C1,1,1.443,1.443,1.443,
HNE,H8C2,1,1.443,1.443,1.443,
HNE,H9C1,1,1.001,1.001,1.001,
HNE,H9C2,1,1.001,1.001,1.001,
HNE,H9C3,1,1.001,1.001,1.001,
HOP,C,1,179.193,179.193,179.193,
HOP,CA,1,69.006,69.006,69.006,
HOP,CB,1,21.217,21.217,21.217,
HOP,HA,1,4.257,4.257,4.257,
HOP,HB1,1,1.327,1.327,1.327,
HSL,CB,1,30.146,30.146,30.146,
HSL,H,2,8.219,8.722,8.471,0.356
HSL,HA,2,4.440,4.532,4.486,0.065
HSL,HB1,1,4.227,4.227,4.227,
HSL,HB2,2,2.390,4.227,3.309,1.299
HSL,HB3,1,2.571,2.571,2.571,
HSL,HG2,2,2.460,3.841,3.151,0.977
HSL,HG3,2,2.207,3.841,3.024,1.155
HSL,N,1,112.928,112.928,112.928,
HYP,C,4,173.610,176.49,175.035,1.520
HYP,CA,12,60.8,64.20,62.132,1.009
HYP,CB,9,37.005,40.070,39.242,1.180
HYP,CD,4,56.974,59.88,58.431,1.516
HYP,CG,8,70.267,72.75,72.087,1.089
HYP,HA,29,4.440,4.830,4.593,0.107
HYP,HB2,29,1.07,2.473,1.986,0.282
HYP,HB3,26,1.781,2.496,2.261,0.160
HYP,HD1,3,3.752,5.65,4.997,1.079
HYP,HD2,11,3.541,4.360,3.780,0.218
HYP,HD22,15,3.36,3.88,3.676,0.140
HYP,HD23,15,3.27,4.159,3.811,0.205
HYP,HD3,10,3.583,3.948,3.832,0.107
HYP,HG,22,1.957,5.18,4.101,1.035
HYP,HG2,2,1.756,2.286,2.021,0.375
HYP,HG3,2,1.752,2.286,2.019,0.378
HYPR,HA,1,5.244,5.244,5.244,
HYPR,HB2,1,1.869,1.869,1.869,
HYPR,HB3,1,2.355,2.355,2.355,
HYPR,HD2,1,3.673,3.673,3.673,
HYPR,HD3,1,3.673,3.673,3.673,
HYPR,HG,1,4.727,4.727,4.727,
IAM,1HK1,1,1.133,1.133,1.133,
IAM,1HT,1,4.012,4.012,4.012,
IAM,H,6,8.428,8.783,8.625,0.135
IAM,HA,6,4.391,4.576,4.467,0.079
IAM,HB2,6,2.623,3.138,3.002,0.189
IAM,HB3,6,2.660,3.060,2.794,0.147
IAM,HD1,6,7.248,7.343,7.293,0.041
IAM,HE1,6,7.301,7.329,7.316,0.011
IAM,HH,3,8.545,8.600,8.567,0.029
IAM,HI,6,3.124,3.163,3.140,0.015
IAM,HK,5,1.112,1.156,1.136,0.016
IAM,HT,5,3.996,4.032,4.020,0.015
IGU,H1,1,11.29,11.29,11.290,
IGU,H1',1,5.00,5.00,5.000,
IGU,H2',1,2.74,2.74,2.740,
IGU,H2'',1,2.61,2.61,2.610,
IGU,H3',1,4.96,4.96,4.960,
IGU,H4',1,4.25,4.25,4.250,
IGU,H5',1,3.96,3.96,3.960,
IGU,H5'',1,4.10,4.10,4.100,
IGU,H61,1,7.35,7.35,7.350,
IGU,H62,1,7.35,7.35,7.350,
IGU,H8,1,8.06,8.06,8.060,
IIL,H,1,8.39,8.39,8.390,
IIL,HA,2,3.83,3.90,3.865,0.049
IIL,HB,2,1.47,1.98,1.725,0.361
IIL,HD1,2,0.50,0.51,0.505,0.007
IIL,HG12,2,1.02,1.50,1.260,0.339
IIL,HG13,2,1.02,1.03,1.025,0.007
IIL,HG2,2,0.64,0.68,0.660,0.028
ILE_NH2,H,1,8.821,8.821,8.821,
ILE_NH2,HA,1,4.143,4.143,4.143,
ILE_NH2,HB,1,1.575,1.575,1.575,
ILE_NH2,HD11,1,0.79,0.79,0.790,
ILE_NH2,HD12,1,0.79,0.79,0.790,
ILE_NH2,HD13,1,0.79,0.79,0.790,
ILE_NH2,HG12,1,1.439,1.439,1.439,
ILE_NH2,HG13,1,1.439,1.439,1.439,
ILE_NH2,HG21,1,0.955,0.955,0.955,
ILE_NH2,HG22,1,0.955,0.955,0.955,
ILE_NH2,HG23,1,0.955,0.955,0.955,
ILE_NH2,HT1,1,7.152,7.152,7.152,
ILE_NH2,HT2,1,7.733,7.733,7.733,
IM1,H11,1,2.135,2.135,2.135,
IM1,H121,1,1.463,1.463,1.463,
IM1,H122,1,1.407,1.407,1.407,
IM1,H13,1,2.082,2.082,2.082,
IM1,H141,1,2.208,2.208,2.208,
IM1,H142,1,1.651,1.651,1.651,
IM1,H151,1,5.098,5.098,5.098,
IM1,H152,1,3.961,3.961,3.961,
IM1,H161,1,4.077,4.077,4.077,
IM1,H162,1,4.017,4.017,4.017,
IM1,H31,1,2.353,2.353,2.353,
IM1,H32,1,2.353,2.353,2.353,
IM1,H4,1,1.208,1.208,1.208,
IM1,H51,1,2.381,2.381,2.381,
IM1,H52,1,2.381,2.381,2.381,
IM1,H71,1,1.482,1.482,1.482,
IM1,H72,1,0.998,0.998,0.998,
IM1,H8,1,3.604,3.604,3.604,
IM1,H9,1,2.539,2.539,2.539,
IM1,QH17,1,0.970,0.970,0.970,
IM1,QH18,1,0.621,0.621,0.621,
IM1,QH19,1,0.807,0.807,0.807,
IMD,HD1,1,10.596,10.596,10.596,
INO,H1',1,6.358,6.358,6.358,
INO,H2,1,8.024,8.024,8.024,
INO,H2',1,2.811,2.811,2.811,
INO,H2'',1,2.766,2.766,2.766,
INO,H3',1,4.733,4.733,4.733,
INO,H4',1,4.234,4.234,4.234,
INO,H5',1,4.359,4.359,4.359,
INO,H5'',1,3.888,3.888,3.888,
INO,H8,1,8.492,8.492,8.492,
IYR,H,2,8.118,8.128,8.123,0.007
IYR,HA,2,4.514,4.531,4.523,0.012
IYR,HB2,2,2.948,2.956,2.952,0.006
IYR,HB3,2,2.703,2.717,2.710,0.010
IYR,HD1,2,7.054,7.560,7.307,0.358
IYR,HD2,2,7.055,7.446,7.251,0.276
IYR,HE1,2,6.736,6.744,6.740,0.006
IYR,HH,1,10.062,10.062,10.062,
JDT,H1',1,5.858,5.858,5.858,
JDT,H2',1,2.397,2.397,2.397,
JDT,H2'',1,2.527,2.527,2.527,
JDT,H3,1,13.317,13.317,13.317,
JDT,H3',1,4.733,4.733,4.733,
JDT,H6,1,7.124,7.124,7.124,
JDT,H71,1,1.901,1.901,1.901,
JDT,H72,1,1.973,1.973,1.973,
JDT,H72A,1,1.481,1.481,1.481,
JDT,H72C,1,2.401,2.401,2.401,
JH3,H2,1,6.104,6.104,6.104,
JH3,H3',1,1.184,1.184,1.184,
JH3,H3'A,1,1.184,1.184,1.184,
JH3,H3'B,1,1.184,1.184,1.184,
JH3,H4,1,1.968,1.968,1.968,
JH3,H4A,1,1.968,1.968,1.968,
JH3,H5,1,1.424,1.424,1.424,
JH3,H5A,1,1.424,1.424,1.424,
JH3,H6,1,4.743,4.743,4.743,
JH3,H7',1,1.150,1.150,1.150,
JH3,H7'A,1,1.150,1.150,1.150,
JH3,H7'B,1,1.150,1.150,1.150,
JH3,H8,1,1.955,1.955,1.955,
JH3,H8A,1,1.435,1.435,1.435,
JH3,H9,1,1.097,1.097,1.097,
JH3,H9A,1,1.097,1.097,1.097,
JH3,HA,1,2.655,2.655,2.655,
JH3,HB',1,-0.101,-0.101,-0.101,
JH3,HB'A,1,-0.101,-0.101,-0.101,
JH3,HB'B,1,-0.101,-0.101,-0.101,
JH3,HC,1,-0.101,-0.101,-0.101,
JH3,HCA,1,-0.101,-0.101,-0.101,
JH3,HCB,1,-0.101,-0.101,-0.101,
JH3,HM,1,3.468,3.468,3.468,
JH3,HMA,1,3.468,3.468,3.468,
JH3,HMB,1,3.468,3.468,3.468,
KCX,C,2,175.1,176.9,176.000,1.273
KCX,CA,2,57.5,58.7,58.100,0.849
KCX,CB,2,32.8,32.9,32.850,0.071
KCX,CD,2,32.07,33.4,32.735,0.940
KCX,CE,2,56.91,57.34,57.125,0.304
KCX,CG,2,23.8,26.1,24.950,1.626
KCX,H,2,7.86,8.28,8.070,0.297
KCX,HA,2,3.10,3.74,3.420,0.453
KCX,HB2,2,1.40,1.93,1.665,0.375
KCX,HB3,2,1.17,1.84,1.505,0.474
KCX,HD2,2,1.39,1.83,1.610,0.311
KCX,HD3,2,0.74,1.79,1.265,0.742
KCX,HE,2,3.98,4.23,4.105,0.177
KCX,HG2,1,1.47,1.47,1.470,
KCX,HG3,1,1.47,1.47,1.470,
KCX,HZ,2,7.51,8.28,7.895,0.544
KCX,N,2,126.6,128.5,127.550,1.344
KCX,NZ,2,108.1,117.4,112.750,6.576
KYN,H,3,8.44,8.520,8.470,0.044
KYN,HA,3,4.75,4.87,4.823,0.064
KYN,HB2,3,3.258,3.45,3.386,0.111
KYN,HB3,3,3.13,3.535,3.342,0.203
KYN,HE1,2,7.38,7.62,7.500,0.170
KYN,HE3,1,6.56,6.56,6.560,
KYN,HH,1,7.357,7.357,7.357,
KYN,HI,1,7.412,7.412,7.412,
KYN,HT,1,6.683,6.683,6.683,
KYN,HZ,1,6.793,6.793,6.793,
L8P,C1',1,52.9930,52.9930,52.993,
L8P,C2',1,80.8600,80.8600,80.860,
L8P,C3',1,66.7380,66.7380,66.738,
L8P,C4',1,66.4220,66.4220,66.422,
L8P,H1',1,3.2426,3.2426,3.243,
L8P,H1'A,1,3.8593,3.8593,3.859,
L8P,H2',1,3.7438,3.7438,3.744,
L8P,H3',1,3.8540,3.8540,3.854,
L8P,H3'A,1,4.2057,4.2057,4.206,
L8P,H4',1,3.6223,3.6223,3.622,
L8P,H4'A,1,3.8577,3.8577,3.858,
L8P,H5,1,5.3955,5.3955,5.396,
L8P,H6,1,7.4780,7.4780,7.478,
L8P,HN4,1,7.6696,7.6696,7.670,
L8P,HN4A,1,6.2833,6.2833,6.283,
L94,C2,1,131.404,131.404,131.404,
L94,C3,1,131.404,131.404,131.404,
L94,C31,1,42.768,42.768,42.768,
L94,C34,1,42.768,42.768,42.768,
L94,C41,1,25.174,25.174,25.174,
L94,C44,1,25.174,25.174,25.174,
L94,C5,1,131.404,131.404,131.404,
L94,C51,1,57.580,57.580,57.580,
L94,C54,1,57.580,57.580,57.580,
L94,C6,1,131.404,131.404,131.404,
L94,C71,1,45.640,45.640,45.640,
L94,C74,1,45.640,45.640,45.640,
L94,C81,1,45.640,45.640,45.640,
L94,C84,1,45.640,45.640,45.640,
L94,H131,1,3.550,3.550,3.550,
L94,H13A,1,3.550,3.550,3.550,
L94,H141,1,2.172,2.172,2.172,
L94,H14A,1,2.172,2.172,2.172,
L94,H151,1,3.243,3.243,3.243,
L94,H15A,1,3.243,3.243,3.243,
L94,H171,1,2.888,2.888,2.888,
L94,H17A,1,2.888,2.888,2.888,
L94,H17B,1,2.888,2.888,2.888,
L94,H181,1,2.888,2.888,2.888,
L94,H18A,1,2.888,2.888,2.888,
L94,H18B,1,2.888,2.888,2.888,
L94,H2,1,7.831,7.831,7.831,
L94,H3,1,7.831,7.831,7.831,
L94,H434,1,3.550,3.550,3.550,
L94,H43A,1,3.550,3.550,3.550,
L94,H444,1,2.172,2.172,2.172,
L94,H44A,1,2.172,2.172,2.172,
L94,H454,1,3.243,3.243,3.243,
L94,H45A,1,3.243,3.243,3.243,
L94,H474,1,2.888,2.888,2.888,
L94,H47A,1,2.888,2.888,2.888,
L94,H47B,1,2.888,2.888,2.888,
L94,H484,1,2.888,2.888,2.888,
L94,H48A,1,2.888,2.888,2.888,
L94,H48B,1,2.888,2.888,2.888,
L94,H5,1,7.831,7.831,7.831,
L94,H6,1,7.831,7.831,7.831,
LEU_NH2,C,1,181,181,181.000,
LEU_NH2,CA,2,54.949,55,54.975,0.036
LEU_NH2,CB,2,41,42.525,41.763,1.078
LEU_NH2,CD1,1,25.235,25.235,25.235,
LEU_NH2,CD2,1,23.039,23.039,23.039,
LEU_NH2,CG,2,27.219,28,27.610,0.552
LEU_NH2,H,2,7.79,7.823,7.807,0.023
LEU_NH2,HA,2,4.00,4.305,4.153,0.216
LEU_NH2,HB2,2,1.754,1.82,1.787,0.047
LEU_NH2,HB3,1,1.642,1.642,1.642,
LEU_NH2,HD1,1,0.88,0.88,0.880,
LEU_NH2,HD11,1,0.940,0.940,0.940,
LEU_NH2,HD12,1,0.940,0.940,0.940,
LEU_NH2,HD13,1,0.940,0.940,0.940,
LEU_NH2,HD2,1,0.88,0.88,0.880,
LEU_NH2,HD21,1,0.894,0.894,0.894,
LEU_NH2,HD22,1,0.894,0.894,0.894,
LEU_NH2,HD23,1,0.894,0.894,0.894,
LEU_NH2,HG,2,1.54,1.727,1.634,0.132
LEU_NH2,HT1,1,7.126,7.126,7.126,
LEU_NH2,HT2,1,6.921,6.921,6.921,
LEU_NH2,N,1,125,125,125.000,
LEU_NH2,NT,1,107,107,107.000,
LHO,H1,1,7.17,7.17,7.170,
LHO,H1',1,6,6,6.000,
LHO,H101,1,1.22,1.22,1.220,
LHO,H102,1,1.22,1.22,1.220,
LHO,H103,1,1.22,1.22,1.220,
LHO,H12',1,2.52,2.52,2.520,
LHO,H2,1,6.39,6.39,6.390,
LHO,H22',1,2.18,2.18,2.180,
LHO,H310,1,6.25,6.25,6.250,
LHO,H8,1,7.41,7.41,7.410,
LHO,H9,1,5.2,5.2,5.200,
LME,H,1,8.275,8.275,8.275,
LME,HA,1,4.575,4.575,4.575,
LME,HB,1,2.425,2.425,2.425,
LME,HG1,1,0.931,0.931,0.931,
LME,HG22,1,2.114,2.114,2.114,
LME,HG23,1,2.369,2.369,2.369,
LML,HA,1,3.398,3.398,3.398,
LML,HB2,1,1.851,1.851,1.851,
LML,HB3,1,1.585,1.585,1.585,
LML,HD1,1,0.896,0.896,0.896,
LML,HD2,1,0.896,0.896,0.896,
LML,HG,1,1.444,1.444,1.444,
LPD,HA,1,4.39,4.39,4.390,
LPD,HB2,1,1.95,1.95,1.950,
LPD,HB3,1,2.27,2.27,2.270,
LPD,HD2,2,3.52,3.80,3.660,0.198
LPD,HD3,2,3.57,3.70,3.635,0.092
LPD,HG2,2,1.97,1.97,1.970,0.000
LPD,HG3,2,1.97,1.98,1.975,0.007
LTN,CA,1,58.78,58.78,58.780,
LTN,CB,1,29.32,29.32,29.320,
LTN,H,1,7.300,7.300,7.300,
LTN,HA,1,4.550,4.550,4.550,
LTN,HB2,1,3.014,3.014,3.014,
LTN,HB3,1,3.284,3.284,3.284,
LTN,HD1,1,7.294,7.294,7.294,
LTN,HE1,1,10.207,10.207,10.207,
LTN,HE3,1,7.821,7.821,7.821,
LTN,HH2,1,6.948,6.948,6.948,
LTN,HH31,1,7.156,7.156,7.156,
LTN,HH32,1,7.738,7.738,7.738,
LTN,HZ2,1,7.279,7.279,7.279,
LTN,HZ3,1,6.940,6.940,6.940,
LTR,HE1,1,10.333,10.333,10.333,
LTR,NE1,1,130.017,130.017,130.017,
LYR,C,2,177.081,177.179,177.130,0.069
LYR,CA,2,58.555,58.884,58.720,0.233
LYR,CB,2,34.757,34.879,34.818,0.086
LYR,H,2,7.714,8.335,8.025,0.439
LYR,HA,1,4.815,4.815,4.815,
LYR,N,2,113.027,113.491,113.259,0.328
LYS_AC,CA,2,56.900,58.533,57.717,1.155
LYS_AC,CB,1,32.260,32.260,32.260,
LYS_AC,CD,2,28.650,29.589,29.120,0.664
LYS_AC,CE,2,41.514,42.023,41.769,0.360
LYS_AC,CG,2,24.794,24.826,24.810,0.023
LYS_AC,H,2,8.627,8.637,8.632,0.007
LYS_AC,HA,2,4.048,4.077,4.063,0.021
LYS_AC,HB2,2,1.763,1.815,1.789,0.037
LYS_AC,HB3,1,1.815,1.815,1.815,
LYS_AC,HD2,2,1.670,1.689,1.680,0.013
LYS_AC,HD3,2,1.670,1.689,1.680,0.013
LYS_AC,HE2,2,2.927,2.962,2.945,0.025
LYS_AC,HE3,2,2.927,2.962,2.945,0.025
LYS_AC,HG2,2,1.474,1.497,1.486,0.016
LYS_AC,HG3,2,1.407,1.474,1.441,0.047
LYS_AC,HZ1,2,7.653,7.770,7.712,0.083
LYS_AC,HZ2,2,7.653,7.770,7.712,0.083
LYS_AC,HZ3,2,7.653,7.770,7.712,0.083
LYS_NH2,C,1,180,180,180.000,
LYS_NH2,CA,3,53,56.367,55.031,1.788
LYS_NH2,CB,2,32.692,36,34.346,2.339
LYS_NH2,CD,3,28,28.921,28.526,0.474
LYS_NH2,CE,3,41.702,42.111,41.938,0.212
LYS_NH2,CG,2,24.794,26,25.397,0.853
LYS_NH2,H,5,7.379,8.301,8.025,0.375
LYS_NH2,HA,5,4.183,4.330,4.250,0.054
LYS_NH2,HB2,5,1.692,1.896,1.824,0.079
LYS_NH2,HB3,5,1.750,1.908,1.805,0.061
LYS_NH2,HD2,5,1.619,1.72,1.670,0.036
LYS_NH2,HD3,4,1.619,1.72,1.670,0.042
LYS_NH2,HE2,4,2.928,2.977,2.959,0.021
LYS_NH2,HE3,4,2.928,2.977,2.959,0.021
LYS_NH2,HG2,5,1.357,1.457,1.417,0.046
LYS_NH2,HG3,4,1.357,1.440,1.395,0.035
LYS_NH2,HT1,1,7.626,7.626,7.626,
LYS_NH2,HT2,1,7.095,7.095,7.095,
LYS_NH2,HZ1,2,7.559,7.749,7.654,0.134
LYS_NH2,HZ2,2,7.559,7.749,7.654,0.134
LYS_NH2,HZ3,2,7.559,7.749,7.654,0.134
LYS_NH2,NZ,1,30,30,30.000,
M2L,CA,1,55.771,55.771,55.771,
M2L,CB,1,35.170,35.170,35.170,
M2L,CM1,1,46.770,46.770,46.770,
M2L,CM2,1,46.770,46.770,46.770,
M2L,HA,1,4.534,4.534,4.534,
M2L,HB,1,2.852,2.852,2.852,
M2L,HBA,1,2.987,2.987,2.987,
M2L,HE,1,3.166,3.166,3.166,
M2L,HEA,1,2.980,2.980,2.980,
M2L,HM1,1,2.411,2.411,2.411,
M2L,HM1A,1,2.411,2.411,2.411,
M2L,HM1B,1,2.411,2.411,2.411,
M2L,HM2,1,2.411,2.411,2.411,
M2L,HM2A,1,2.411,2.411,2.411,
M2L,HM2B,1,2.411,2.411,2.411,
M3L,H,5,7.807,9.808,8.605,0.783
M3L,HA,10,4.150,4.756,4.462,0.254
M3L,HB2,8,0.524,2.15,1.614,0.490
M3L,HB3,8,0.947,1.92,1.615,0.339
M3L,HD1,1,1.475,1.475,1.475,
M3L,HD2,8,-0.010,1.62,1.081,0.697
M3L,HD3,8,0.583,1.81,1.275,0.488
M3L,HE1,1,3.069,3.069,3.069,
M3L,HE2,10,0.795,3.55,2.623,0.912
M3L,HE3,8,0.864,3.47,2.596,0.997
M3L,HG1,1,0.108,0.108,0.108,
M3L,HG2,7,0.108,1.603,0.960,0.613
M3L,HG3,5,0.533,1.603,1.211,0.456
M3L,HM11,10,1.338,3.44,2.710,0.728
M3L,HM12,10,1.338,3.44,2.708,0.733
M3L,HM13,9,1.338,3.44,2.846,0.625
M3L,HM21,7,1.338,3.44,2.604,0.863
M3L,HM22,7,1.338,3.44,2.602,0.865
M3L,HM23,6,1.338,3.44,2.787,0.782
M3L,HM31,7,1.338,3.44,2.604,0.862
M3L,HM32,6,1.338,3.44,2.787,0.782
M3L,HM33,6,1.338,3.44,2.787,0.782
MA,H1',5,5.982,6.187,6.071,0.077
MA,H2,5,7.104,7.902,7.406,0.305
MA,H2',1,4.791,4.791,4.791,
MA,H8,5,7.663,8.697,7.984,0.434
MA,HM'1,5,3.728,3.803,3.759,0.029
MA,HM'2,5,3.728,3.803,3.759,0.029
MA,HM'3,5,3.728,3.803,3.759,0.029
MAG,H1,1,4.686,4.686,4.686,
MAG,H2,1,3.719,3.719,3.719,
MAG,H3,1,3.921,3.921,3.921,
MAG,H4,1,3.861,3.861,3.861,
MAG,H5,1,3.540,3.540,3.540,
MAG,H61,1,3.916,3.916,3.916,
MAG,H62,1,3.709,3.709,3.709,
MAG,H81,1,1.759,1.759,1.759,
MAG,H82,1,1.759,1.759,1.759,
MAG,H83,1,1.759,1.759,1.759,
MAG,HN2,1,8.539,8.539,8.539,
MAH,H61,1,1.295,1.295,1.295,
MAH,H62,1,1.295,1.295,1.295,
MAH,H63,1,1.295,1.295,1.295,
MC,H1',4,5.553,5.777,5.666,0.102
MC,H5,4,5.243,5.692,5.406,0.213
MC,H6,4,7.592,7.949,7.704,0.165
MC,HM'1,4,3.579,3.671,3.622,0.041
MC,HM'2,4,3.579,3.671,3.622,0.041
MC,HM'3,4,3.579,3.671,3.622,0.041
MEA,H,2,2.25,3.08,2.665,0.587
MEA,HA,2,4.95,5.22,5.085,0.191
MEA,HB2,2,3.04,3.15,3.095,0.078
MEA,HB3,2,3.22,3.36,3.290,0.099
MEA,HD1,2,7.22,7.25,7.235,0.021
MEA,HE1,2,7.31,7.36,7.335,0.035
MEG,H,2,8.03,8.33,8.180,0.212
MEG,HA,2,4.50,4.51,4.505,0.007
MEG,HB2,2,2.43,2.44,2.435,0.007
MEG,HB3,1,2.43,2.43,2.430,
MEG,HG11,1,2.34,2.34,2.340,
MEG,HG12,2,2.33,2.34,2.335,0.007
MEG,HG13,2,2.05,2.34,2.195,0.205
MEG,HG2,1,0.88,0.88,0.880,
MEG,HG22,1,0.93,0.93,0.930,
MEG,HG23,1,0.93,0.93,0.930,
MEK,H,1,8.26,8.26,8.260,
MEK,HA,1,4.42,4.42,4.420,
MEK,HB2,1,1.94,1.94,1.940,
MEK,HB3,1,1.86,1.86,1.860,
MEK,HD1,1,2.77,2.77,2.770,
MEK,HD2,1,3.05,3.05,3.050,
MEK,HM1,1,1.78,1.78,1.780,
MET_AC,C,1,177.4,177.4,177.400,
MET_AC,CA,1,73.5,73.5,73.500,
MET_AC,CB,1,76.0,76.0,76.000,
MethylSER,H,1,3.08,3.08,3.080,
MethylSER,HA,1,4.91,4.91,4.910,
MethylSER,HB2,1,3.95,3.95,3.950,
MethylSER,HB3,1,4.03,4.03,4.030,
MET_NH2,H,1,7.98,7.98,7.980,
MET_NH2,HA,1,4.35,4.35,4.350,
MET_NH2,HB2,1,1.69,1.69,1.690,
MET_NH2,HB3,1,1.86,1.86,1.860,
MET_NH2,HE1,1,0.99,0.99,0.990,
MET_NH2,HE2,1,0.99,0.99,0.990,
MET_NH2,HE3,1,0.99,0.99,0.990,
MET_NH2,HG2,1,1.86,1.86,1.860,
MET_NH2,HG3,1,1.86,1.86,1.860,
MET_NH2,HT1,1,0.99,0.99,0.990,
MET_NH2,HT2,1,0.99,0.99,0.990,
MG,H1,2,11.456,12.485,11.971,0.728
MG,H1',2,6.007,6.033,6.020,0.018
MG,H8,2,7.362,7.638,7.500,0.195
MG,HM'1,2,3.808,3.832,3.820,0.017
MG,HM'2,2,3.808,3.832,3.820,0.017
MG,HM'3,2,3.808,3.832,3.820,0.017
MGF,FA,1,-149.0,-149.0,-149.000,
MGF,FB,1,-153.5,-153.5,-153.500,
MGF,FC,1,-172.1,-172.1,-172.100,
MGY,H,1,3.04,3.04,3.040,
MGY,HA3,1,4.10,4.10,4.100,
MH6,C,3,171.0,171.2,171.100,0.100
MH6,CA,3,164.6,164.7,164.667,0.058
MH6,CB,3,27.4,27.5,27.467,0.058
MH6,HB2,3,2.93,2.95,2.940,0.010
MH6,HB3,3,3.46,3.49,3.477,0.015
MK8,H,2,8.038,8.396,8.217,0.253
MK8,HB,8,1.556,2.08383,1.753,0.181
MK8,HB1,8,1.34892,1.45701,1.410,0.039
MK8,HB1A,6,1.34892,1.45701,1.418,0.038
MK8,HB1B,6,1.34892,1.45701,1.418,0.038
MK8,HBA,7,1.394,2.08352,1.916,0.238
MK8,HD,8,1.616,2.006,1.734,0.125
MK8,HDA,8,1.589,2.245,1.986,0.187
MK8,HE,8,5.33290,5.486,5.414,0.056
MK8,HG,7,1.003,1.37523,1.166,0.141
MK8,HGA,7,1.169,1.67301,1.501,0.181
MK8,HN,6,8.24615,8.52990,8.326,0.104
MLE,HA,1,5.400,5.400,5.400,
MLE,HB2,1,1.230,1.230,1.230,
MLE,HB3,1,1.890,1.890,1.890,
MLE,HD11,1,0.760,0.760,0.760,
MLE,HD12,1,0.760,0.760,0.760,
MLE,HD13,1,0.760,0.760,0.760,
MLE,HD21,1,0.760,0.760,0.760,
MLE,HD22,1,0.760,0.760,0.760,
MLE,HD23,1,0.760,0.760,0.760,
MLE,HG,1,1.310,1.310,1.310,
MLE,HN1,1,3.130,3.130,3.130,
MLE,HN2,1,3.130,3.130,3.130,
MLE,HN3,1,3.130,3.130,3.130,
MLN_2,CA,4,59.984,61.971,60.816,0.855
MLN_2,CB,4,46.419,50.304,48.542,1.754
MLN_2,H,4,7.865,10.209,8.789,1.006
MLN_2,HA,4,4.326,4.788,4.597,0.202
MLN_2,HB,4,3.300,3.408,3.347,0.045
MLN_2,HG21,4,1.031,1.247,1.144,0.089
MLN_2,N,4,113.339,115.216,113.897,0.886
MLY,CA,1,56.23,56.23,56.230,
MLY,CB,1,33.0,33.0,33.000,
MLY,CD,1,28.939,28.939,28.939,
MLY,CE,1,43.159,43.159,43.159,
MLY,CG,1,24.673,24.673,24.673,
MLY,CH1,1,45.246,45.246,45.246,
MLY,H,1,8.243,8.243,8.243,
MLY,HA,1,4.222,4.222,4.222,
MLY,HB2,1,1.778,1.778,1.778,
MLY,HB3,1,1.778,1.778,1.778,
MLY,HD2,1,1.59,1.59,1.590,
MLY,HD3,1,1.59,1.59,1.590,
MLY,HE2,1,3.175,3.175,3.175,
MLY,HE3,1,3.175,3.175,3.175,
MLY,HG2,1,1.327,1.327,1.327,
MLY,HG3,1,1.327,1.327,1.327,
MLY,HH11,1,2.813,2.813,2.813,
MLY,HH12,1,2.813,2.813,2.813,
MLY,HH13,1,2.813,2.813,2.813,
MLY,HZ,1,7.148,7.148,7.148,
MLZ,H,1,2.25,2.25,2.250,
MLZ,HA,1,4.65,4.65,4.650,
MLZ,HB2,1,1.51,1.51,1.510,
MLZ,HB3,1,1.76,1.76,1.760,
MLZ,HD3,1,1.63,1.63,1.630,
MLZ,HE3,1,2.93,2.93,2.930,
MLZ,HG3,1,1.14,1.14,1.140,
MLZ,HZ1,1,7.58,7.58,7.580,
MLZ,HZ2,1,7.58,7.58,7.580,
MLZ,HZ3,1,7.58,7.58,7.580,
MM7,H1',1,5.05,5.05,5.050,
MM7,H12',1,2.32,2.32,2.320,
MM7,H17,1,6.48,6.48,6.480,
MM7,H22',1,2.6,2.6,2.600,
MM7,H27,1,7.72,7.72,7.720,
MM7,H3,1,5.17,5.17,5.170,
MM7,H3',1,4.85,4.85,4.850,
MM7,H4',1,4.17,4.17,4.170,
MM7,H71,1,0.86,0.86,0.860,
MM7,H72,1,0.86,0.86,0.860,
MM7,H73,1,0.86,0.86,0.860,
MM7,H81,1,3.44,3.44,3.440,
MM7,H82,1,3.44,3.44,3.440,
MM7,H83,1,3.44,3.44,3.440,
MNV,H,1,2.18,2.18,2.180,
MNV,HA,1,3.53,3.53,3.530,
MNV,HB,1,2.12,2.12,2.120,
MNV,HG11,1,0.93,0.93,0.930,
MNV,HG12,1,0.93,0.93,0.930,
MNV,HG13,1,0.93,0.93,0.930,
MNV,HG21,1,1.00,1.00,1.000,
MNV,HG22,1,1.00,1.00,1.000,
MNV,HG23,1,1.00,1.00,1.000,
MSE,C,2,176.571,177.174,176.873,0.426
MSE,CA,2,58.948,61.052,60.000,1.488
MSE,CB,2,33.570,34.365,33.968,0.562
MSE,H,2,8.268,9.022,8.645,0.533
MSE,N,2,117.717,122.865,120.291,3.640
MU,H1',10,5.667,5.889,5.752,0.089
MU,H3,8,12.889,13.804,13.380,0.319
MU,H5,10,5.025,5.754,5.330,0.295
MU,H6,10,7.531,8.078,7.763,0.186
MU,HM'1,10,3.362,3.690,3.607,0.121
MU,HM'2,10,3.362,3.690,3.607,0.121
MU,HM'3,10,3.362,3.690,3.607,0.121
MUB,H1,1,5.221,5.221,5.221,
MUB,H111,1,1.117,1.117,1.117,
MUB,H112,1,1.117,1.117,1.117,
MUB,H113,1,1.117,1.117,1.117,
MUB,H2,1,3.660,3.660,3.660,
MUB,H3,1,3.456,3.456,3.456,
MUB,H4,1,4.054,4.054,4.054,
MUB,H5,1,3.945,3.945,3.945,
MUB,H61,1,3.601,3.601,3.601,
MUB,H62,1,3.377,3.377,3.377,
MUB,H81,1,1.837,1.837,1.837,
MUB,H82,1,1.837,1.837,1.837,
MUB,H83,1,1.837,1.837,1.837,
MYR,C,1,178.1,178.1,178.100,
MYR,C10,6,31.132,32.4,31.493,0.468
MYR,C11,6,31.132,31.432,31.327,0.151
MYR,C12,6,33.265,34.5,33.671,0.451
MYR,C13,6,24.002,25.5,24.402,0.558
MYR,C14,6,15.880,17.1,16.132,0.476
MYR,C2,6,37.150,38.00,37.394,0.313
MYR,C3,6,27.150,27.5,27.308,0.136
MYR,C4,6,31.030,31.7,31.177,0.259
MYR,C5,6,31.132,32.1,31.443,0.354
MYR,C6,6,31.132,32.4,31.493,0.468
MYR,C7,6,31.132,32.8,31.560,0.625
MYR,C8,6,31.132,32.1,31.443,0.354
MYR,C9,6,31.132,32.8,31.560,0.625
MYR,H10,2,1.050,1.050,1.050,0.000
MYR,H101,6,0.979,1.35,1.126,0.129
MYR,H102,6,0.979,1.35,1.126,0.129
MYR,H11,2,1.050,1.050,1.050,0.000
MYR,H111,6,0.77,1.140,1.030,0.145
MYR,H112,6,0.91,1.140,1.053,0.098
MYR,H12,2,0.980,1.030,1.005,0.035
MYR,H121,7,0.94,1.14,1.004,0.064
MYR,H122,6,0.944,1.14,1.016,0.070
MYR,H13,2,0.931,0.941,0.936,0.007
MYR,H131,6,0.900,1.28,1.032,0.163
MYR,H132,6,0.900,1.28,1.032,0.163
MYR,H14,2,0.320,0.480,0.400,0.113
MYR,H141,7,0.552,0.95,0.690,0.145
MYR,H142,6,0.552,0.95,0.705,0.152
MYR,H143,6,0.552,0.95,0.705,0.152
MYR,H2,2,2.146,2.146,2.146,0.000
MYR,H21,6,1.939,2.27,2.138,0.149
MYR,H22,6,1.86,2.27,2.139,0.159
MYR,H3,2,1.401,1.401,1.401,0.000
MYR,H31,7,1.0084,1.55,1.396,0.187
MYR,H32,6,1.26,1.53,1.412,0.103
MYR,H4,2,1.091,1.091,1.091,0.000
MYR,H41,6,0.979,1.21,1.108,0.085
MYR,H42,6,0.78,1.21,1.063,0.160
MYR,H5,2,1.050,1.050,1.050,0.000
MYR,H51,7,0.979,1.16,1.084,0.078
MYR,H52,6,0.979,1.19,1.105,0.085
MYR,H6,2,1.050,1.050,1.050,0.000
MYR,H61,6,0.979,1.35,1.126,0.129
MYR,H62,6,0.979,1.35,1.126,0.129
MYR,H7,2,1.050,1.050,1.050,0.000
MYR,H71,6,0.979,1.35,1.126,0.129
MYR,H72,6,0.979,1.35,1.126,0.129
MYR,H8,2,1.050,1.050,1.050,0.000
MYR,H81,6,0.979,1.140,1.083,0.069
MYR,H82,6,0.979,1.140,1.083,0.069
MYR,H9,2,1.050,1.050,1.050,0.000
MYR,H91,6,0.979,1.35,1.126,0.129
MYR,H92,6,0.979,1.35,1.126,0.129
N,H1',1,5.454,5.454,5.454,
N,H2',1,4.347,4.347,4.347,
N,H3',1,4.391,4.391,4.391,
N,H4',1,4.320,4.320,4.320,
N,H5'',1,4.101,4.101,4.101,
N,H6,1,8.704,8.704,8.704,
N,H7,1,9.541,9.541,9.541,
NAG,C,7,56.460,176.500,107.906,64.164
NAG,C1,3,81.49,101.0,94.497,11.264
NAG,C1',7,72.700,100.760,92.743,13.692
NAG,C2,4,56.14,67.971,59.608,5.604
NAG,C2',7,56.460,73.970,61.463,8.544
NAG,C3,3,72.94,76.72,74.660,1.913
NAG,C3',7,4.950,74.470,54.607,33.922
NAG,C4,4,72.44,80.17,75.519,3.363
NAG,C4',7,3.890,72.700,53.040,33.576
NAG,C5,4,75.44,80.20,77.962,2.210
NAG,C5',7,3.750,73.970,53.907,34.264
NAG,C6,3,60.69,63.43,61.603,1.582
NAG,C7,1,177.37,177.37,177.370,
NAG,C8,2,25.22,25.830,25.525,0.431
NAG,CH3,3,2.0,22.83,15.887,12.026
NAG,H,2,8.36,8.41,8.385,0.035
NAG,H1,7,4.279,5.07,4.608,0.253
NAG,H1',7,3.444,4.950,4.520,0.735
NAG,H2,7,3.056,3.990,3.641,0.289
NAG,H2',7,3.750,3.890,3.850,0.068
NAG,H3,8,2,3.70,3.260,0.540
NAG,H3',7,3.750,176.500,53.107,84.293
NAG,H4,7,2.841,3.84,3.309,0.342
NAG,H4',7,3.444,25.140,9.643,10.587
NAG,H5,7,3.005,3.806,3.360,0.272
NAG,H5',7,3.750,100.760,59.184,51.854
NAG,H6,2,3.86,3.86,3.860,0.000
NAG,H61,5,3.251,3.934,3.697,0.277
NAG,H62,5,3.069,3.77,3.498,0.265
NAG,H8,2,1.984,2.02,2.002,0.025
NAG,H81,2,1.780,1.989,1.885,0.148
NAG,H82,2,1.780,1.989,1.885,0.148
NAG,H83,2,1.780,1.989,1.885,0.148
NAG,HN2,3,7.875,8.28,8.088,0.203
NAG,Me,7,25.140,74.470,53.329,26.368
NAG,N,1,122.92,122.92,122.920,
NAG,N2,1,129.64,129.64,129.640,
NAG,NH2,1,8.189,8.189,8.189,
NAL,C10,1,58.007,58.007,58.007,
NAL,H,3,7.512,7.992,7.796,0.252
NAL,H1,3,7.547,9.022,8.073,0.823
NAL,H10,1,4.781,4.781,4.781,
NAL,H3,3,4.633,7.308,5.561,1.514
NAL,H4,3,3.318,7.754,4.811,2.549
NAL,H5,2,3.219,3.220,3.220,0.001
NAL,H6,2,7.358,7.467,7.413,0.077
NAL,H7,2,7.549,7.640,7.595,0.064
NAL,H8,2,7.754,7.882,7.818,0.091
NAL,H91,2,3.273,7.849,5.561,3.236
NAL,H92,2,3.273,7.437,5.355,2.944
NAL,HA,2,4.870,4.880,4.875,0.007
NAL,HB2,2,3.076,3.084,3.080,0.006
NAL,HB3,2,3.788,3.820,3.804,0.023
NAL,HD1,2,7.573,7.581,7.577,0.006
NAL,HD2,2,7.432,7.440,7.436,0.006
NAL,HE2,2,7.974,7.980,7.977,0.004
NAL,HH1,2,7.540,7.546,7.543,0.004
NAL,HH2,2,7.878,7.900,7.889,0.016
NAL,HP,2,7.510,7.518,7.514,0.006
NAL,HXT,1,7.430,7.430,7.430,
NAL,HZ1,2,7.847,7.860,7.854,0.009
NAM,C1,2,101.9,102.69,102.295,0.559
NAM,C2,2,55.4,56.7,56.050,0.919
NAM,C3,2,80.08,80.08,80.080,0.000
NAM,C4,2,75.62,76.09,75.855,0.332
NAM,C5,2,75.81,75.81,75.810,0.000
NAM,C6,2,61.06,61.89,61.475,0.587
NAM,CH3,4,1.88,23.11,12.480,12.223
NAM,H,2,7.63,7.95,7.790,0.226
NAM,H1,2,4.33,4.47,4.400,0.099
NAM,H2,2,3.7,3.78,3.740,0.057
NAM,H3,2,3.56,3.6,3.580,0.028
NAM,H4,2,3.78,3.82,3.800,0.028
NAM,H5,2,3.43,3.47,3.450,0.028
NAM,H6,2,3.82,3.90,3.860,0.057
NAM,N,2,121.9,122.96,122.430,0.750
NAM,O-CH3,1,1.35,1.35,1.350,
NAM_2,C11,1,22.326,22.326,22.326,
NAM_2,C2,1,56.135,56.135,56.135,
NAM_2,C3,1,75.881,75.881,75.881,
NAM_2,C4,1,75.416,75.416,75.416,
NAM_2,C8,1,26.135,26.135,26.135,
NAM_2,C9,1,79.997,79.997,79.997,
NAM_2,H1,1,4.931,4.931,4.931,
NAM_2,H111,1,1.297,1.297,1.297,
NAM_2,H112,1,1.297,1.297,1.297,
NAM_2,H113,1,1.297,1.297,1.297,
NAM_2,H2,1,3.862,3.862,3.862,
NAM_2,H3,1,3.613,3.613,3.613,
NAM_2,H4,1,3.714,3.714,3.714,
NAM_2,H81,1,1.813,1.813,1.813,
NAM_2,H82,1,1.813,1.813,1.813,
NAM_2,H83,1,1.813,1.813,1.813,
NAM_2,H9,1,4.133,4.133,4.133,
NAM_2,HN2,1,7.021,7.021,7.021,
NAP,1H14,1,3.546,3.546,3.546,
NAP,1H17,1,3.515,3.515,3.515,
NAP,1H20,1,3.558,3.558,3.558,
NAP,1H9,1,2.542,2.542,2.542,
NAP,1HN4,1,11.893,11.893,11.893,
NAP,1HN7,1,9.203,9.203,9.203,
NAP,2H14,1,3.546,3.546,3.546,
NAP,2H17,1,3.515,3.515,3.515,
NAP,2H20,1,3.558,3.558,3.558,
NAP,2H9,1,3.356,3.356,3.356,
NAP,2HN4,1,6.904,6.904,6.904,
NAP,3H14,1,3.546,3.546,3.546,
NAP,3H17,1,3.515,3.515,3.515,
NAP,3H20,1,3.558,3.558,3.558,
NAP,AH1*,1,6.748,6.748,6.748,
NAP,AH2,1,7.342,7.342,7.342,
NAP,AH2*,1,4.621,4.621,4.621,
NAP,AH3*,1,4.514,4.514,4.514,
NAP,AH4*,1,4.227,4.227,4.227,
NAP,AH51,1,4.066,4.066,4.066,
NAP,AH52,1,4.213,4.213,4.213,
NAP,AH61,1,6.506,6.506,6.506,
NAP,AH8,1,7.984,7.984,7.984,
NAP,H1,1,6.286,6.286,6.286,
NAP,H11,1,5.775,5.775,5.775,
NAP,H21,1,5.767,5.767,5.767,
NAP,NH1*,1,4.526,4.526,4.526,
NAP,NH2,1,7.300,7.300,7.300,
NAP,NH2*,1,3.533,3.533,3.533,
NAP,NH4*,1,3.612,3.612,3.612,
NAP,NH41,1,3.339,3.339,3.339,
NAP,NH42,1,3.463,3.463,3.463,
NAP,NH5,1,5.610,5.610,5.610,
NAP,NH51,1,3.682,3.682,3.682,
NAP,NH52,1,4.069,4.069,4.069,
NAP,NH6,1,6.778,6.778,6.778,
NAP,NH71,1,7.545,7.545,7.545,
NAP,NH72,1,8.418,8.418,8.418,
NAP,NHO3,1,6.410,6.410,6.410,
NAZ,H35,2,12.595,12.709,12.652,0.081
NAZ,H36,2,3.669,3.706,3.688,0.026
NAZ,H37,2,4.105,4.113,4.109,0.006
NAZ,H38,2,3.329,3.341,3.335,0.008
NAZ,H39,2,3.397,3.454,3.426,0.040
NAZ,H40,2,8.748,8.793,8.771,0.032
NAZ,H41,2,3.27,3.298,3.284,0.020
NAZ,H42,2,3.168,3.197,3.183,0.021
NAZ,H43,2,2.589,2.631,2.610,0.030
NAZ,H44,2,2.409,2.483,2.446,0.052
NAZ,H45,2,7.63,7.766,7.698,0.096
NAZ,H46,2,6.493,6.664,6.579,0.121
NAZ,H47,2,5.978,6.159,6.069,0.128
NAZ,H48,2,6.18,6.465,6.323,0.202
NAZ,H49,2,10.664,10.914,10.789,0.177
NAZ,H50,2,1.71,1.815,1.763,0.074
NAZ,H53,2,2.767,2.788,2.778,0.015
NAZ,H55,2,8.438,8.466,8.452,0.020
NAZ,H56,2,5.845,5.903,5.874,0.041
NAZ,H57,2,6.899,6.997,6.948,0.069
NAZ,H58,2,6.283,6.377,6.330,0.066
NAZ,H59,2,6.673,6.787,6.730,0.081
NCX,H1',1,5.75,5.75,5.750,
NCX,H2,1,7.40,7.40,7.400,
NCX,H2',1,2.35,2.35,2.350,
NCX,H2'',1,2.60,2.60,2.600,
NCX,H3,1,6.87,6.87,6.870,
NCX,H3',1,4.93,4.93,4.930,
NCX,H4',1,4.27,4.27,4.270,
NCX,H5',1,3.95,3.95,3.950,
NCX,H5'',1,4.09,4.09,4.090,
NCX,H6,1,7.92,7.92,7.920,
NCX,H8,1,7.96,7.96,7.960,
NCX,HH71,1,6.64,6.64,6.640,
NCX,HH72,1,7.44,7.44,7.440,
NCX,P,1,-4.19,-4.19,-4.190,
NDP,H1B,1,6.707,6.707,6.707,
NDP,H1D,1,4.521,4.521,4.521,
NDP,H21N,1,4.434,4.434,4.434,
NDP,H2A,1,4.569,4.569,4.569,
NDP,H2B,1,6.707,6.707,6.707,
NDP,H2N,1,7.353,7.353,7.353,
NDP,H3D,1,3.717,3.717,3.717,
NDP,H41N,1,3.389,3.389,3.389,
NDP,H42N,1,3.528,3.528,3.528,
NDP,H4B,1,4.160,4.160,4.160,
NDP,H4D,1,3.717,3.717,3.717,
NDP,H51A,1,4.208,4.208,4.208,
NDP,H51N,1,4.019,4.019,4.019,
NDP,H52A,1,4.058,4.058,4.058,
NDP,H52N,1,4.019,4.019,4.019,
NDP,H5N,1,5.724,5.724,5.724,
NDP,H61A,1,7.917,7.917,7.917,
NDP,H62A,1,8.082,8.082,8.082,
NDP,H6N,1,6.689,6.689,6.689,
NDP,H71N,1,8.766,8.766,8.766,
NDP,H72N,1,8.182,8.182,8.182,
NDP,H8A,1,7.968,7.968,7.968,
NDP,HO3A,1,4.511,4.511,4.511,
NDP,HO3N,1,4.444,4.444,4.444,
NDP,HOA2,1,7.332,7.332,7.332,
NFA,CA,2,57.338,57.724,57.531,0.273
NFA,CB,2,39.452,39.898,39.675,0.315
NFA,CD1,1,131.545,131.545,131.545,
NFA,CD2,1,131.545,131.545,131.545,
NFA,CZ,1,128.498,128.498,128.498,
NFA,H,6,7.55,8.110,7.767,0.190
NFA,H2,1,1.752,1.752,1.752,
NFA,HA,6,4.49,4.65,4.556,0.068
NFA,HB2,6,2.703,3.43,3.131,0.299
NFA,HB3,6,2.77,3.279,2.942,0.184
NFA,HD1,5,6.97,7.354,7.171,0.171
NFA,HD2,4,7.06,7.354,7.253,0.136
NFA,HE1,5,7.206,7.50,7.339,0.119
NFA,HE2,2,7.206,7.39,7.298,0.130
NFA,HZ,5,7.093,7.40,7.248,0.116
NGH,H1,1,4.210,4.210,4.210,
NGH,H101,1,6.633,6.633,6.633,
NGH,H102,1,7.500,7.500,7.500,
NGH,H131,1,0.928,0.928,0.928,
NGH,H132,1,0.928,0.928,0.928,
NGH,H133,1,0.928,0.928,0.928,
NGH,H141,1,0.928,0.928,0.928,
NGH,H142,1,0.928,0.928,0.928,
NGH,H143,1,0.928,0.928,0.928,
NGH,H2,1,4.516,4.516,4.516,
NGH,H4,1,3.543,3.543,3.543,
NGH,H5,1,2.170,2.170,2.170,
NGH,H71,1,3.790,3.790,3.790,
NGH,H72,1,3.790,3.790,3.790,
NGH,H73,1,3.790,3.790,3.790,
NGH,H91,1,7.500,7.500,7.500,
NGH,H92,1,6.633,6.633,6.633,
NGH,HN1,1,11.418,11.418,11.418,
NH2,H1,1,7.10,7.10,7.100,
NH2,H2,1,7.54,7.54,7.540,
NH2,HC,1,7.22,7.22,7.220,
NH2,HN1,55,6.66,8.580,7.393,0.358
NH2,HN2,52,6.41,7.92,7.204,0.325
NH2,HT,1,7.77,7.77,7.770,
NH2,HT1,30,7.055,7.57,7.406,0.187
NH2,HT2,30,6.56,7.41,7.142,0.187
NH2,HXT1,1,7.745,7.745,7.745,
NH2,HXT2,1,7.745,7.745,7.745,
NH2,N,7,95.2,117.51,107.903,6.596
NH2,NH1,1,7.502,7.502,7.502,
NH2,NH2,1,6.957,6.957,6.957,
NH2,NT,2,106.580,106.625,106.603,0.032
NLE,CA,20,47.7,60.66,51.581,2.694
NLE,H,31,6.41,9.35,8.234,0.762
NLE,HA,30,3.85,5.01,4.406,0.350
NLE,HB2,30,1.410,1.9,1.671,0.134
NLE,HB3,10,1.39,1.83,1.675,0.178
NLE,HD2,29,0.86,1.40,1.226,0.157
NLE,HD3,8,0.66,1.31,1.088,0.249
NLE,HE1,24,0.78,0.91,0.850,0.032
NLE,HE2,5,0.83,0.87,0.852,0.016
NLE,HE3,5,0.83,0.87,0.852,0.016
NLE,HG2,29,1.23,1.95,1.573,0.207
NLE,HG3,8,1.15,1.56,1.330,0.164
NLE,N,1,132.41,132.41,132.410,
NLG,H2,1,8.46,8.46,8.460,
NLG,HA,1,4.15,4.15,4.150,
NLG,HBC1,1,2.13,2.13,2.130,
NLG,HBC2,1,2.05,2.05,2.050,
NLG,HGC1,1,2.42,2.42,2.420,
NLG,HGC2,1,2.42,2.42,2.420,
NLQ,H,1,8.52,8.52,8.520,
NLQ,HA,1,4.34,4.34,4.340,
NLQ,HB2,1,1.96,1.96,1.960,
NLQ,HB3,1,2.09,2.09,2.090,
NLQ,HE21,1,7.68,7.68,7.680,
NLQ,HE22,1,7.68,7.68,7.680,
NLQ,HG2,1,2.38,2.38,2.380,
NLQ,HG3,1,2.38,2.38,2.380,
NMeTRP,HA,1,4.045,4.045,4.045,
NMeTRP,HB2,1,3.154,3.154,3.154,
NMeTRP,HB3,1,3.154,3.154,3.154,
NMeTRP,HD1,1,7.054,7.054,7.054,
NMeTRP,HE1,1,10.849,10.849,10.849,
NMeTRP,HE3,1,7.415,7.415,7.415,
NMeTRP,HM1,1,2.697,2.697,2.697,
NMeTRP,HM2,1,2.697,2.697,2.697,
NMeTRP,HM3,1,2.697,2.697,2.697,
NMeTRP,HZ2,1,7.263,7.263,7.263,
NP1,HA1,1,3.123,3.123,3.123,
NP1,HA2,1,3.123,3.123,3.123,
NP1,HB1,1,2.083,2.083,2.083,
NP1,HB2,1,2.083,2.083,2.083,
NP1,HE1,1,6.988,6.988,6.988,
NP1,HG1,1,3.577,3.577,3.577,
NP1,HG2,1,3.577,3.577,3.577,
NPP,HA1,1,3.138,3.138,3.138,
NPP,HB1,1,2.090,2.090,2.090,
NPP,HE1,1,7.089,7.089,7.089,
NPP,HG1,1,3.563,3.563,3.563,
NPP,HR1,1,7.603,7.603,7.603,
NPP,HR2,1,8.169,8.169,8.169,
NPP,HZ,1,6.781,6.781,6.781,
NVA,CA,1,36.96,36.96,36.960,
NVA,CB,1,42.05,42.05,42.050,
NVA,CD,1,59.26,59.26,59.260,
NVA,CG,1,55.33,55.33,55.330,
NVA,H,1,7.97,7.97,7.970,
NVA,HB2,1,3.07,3.07,3.070,
NVA,HB3,1,3.28,3.28,3.280,
NVA,HD1,1,1.81,1.81,1.810,
NVA,HD2,1,1.81,1.81,1.810,
NVA,HD3,1,1.81,1.81,1.810,
NVA,HG2,1,1.47,1.47,1.470,
NVA,HG3,1,1.56,1.56,1.560,
NVA,N,1,115.86,115.86,115.860,
OHO,C,4,177.40,177.50,177.450,0.058
OHO,CA,4,55.20,55.30,55.250,0.058
OHO,CB,4,28.20,28.20,28.200,0.000
OHO,CD,4,51.30,52.30,51.800,0.577
OHO,CG,4,23.80,26.10,24.950,1.328
OHO,H,4,7.61,8.61,8.110,0.577
OHO,HA,4,4.29,4.30,4.295,0.006
OHO,HB2,4,1.77,1.92,1.845,0.087
OHO,HB3,4,1.77,1.92,1.845,0.087
OHO,HD2,4,3.67,3.68,3.675,0.006
OHO,HD3,4,3.62,3.62,3.620,0.000
OHO,HG2,4,1.40,2.00,1.700,0.346
OHO,HG3,4,1.40,1.42,1.410,0.012
OHO,HZ,4,7.88,7.90,7.890,0.012
OHO,N,2,117.64,117.64,117.640,0.000
OMC,H1',2,5.538,5.610,5.574,0.051
OMC,H2',2,4.285,4.291,4.288,0.004
OMC,H3',2,4.389,4.429,4.409,0.028
OMC,H4',2,3.826,3.842,3.834,0.011
OMC,H5,2,5.326,5.391,5.359,0.046
OMC,H6,2,7.555,7.558,7.557,0.002
OMC,HM21,2,3.647,3.653,3.650,0.004
OMC,HN41,1,6.89,6.89,6.890,
OMC,HN42,1,7.28,7.28,7.280,
OMG,C1',4,88.712,89.785,89.154,0.478
OMG,C2',3,83.575,83.932,83.707,0.196
OMG,C8,4,136.039,137.960,136.916,0.917
OMG,H1,4,10.624,13.269,12.301,1.155
OMG,H1',7,5.552,9.257,6.206,1.348
OMG,H2',6,4.078,4.485,4.341,0.178
OMG,H21,2,8.017,8.529,8.273,0.362
OMG,H22,3,6.242,6.736,6.480,0.247
OMG,H3',3,4.424,4.819,4.652,0.204
OMG,H4',2,4.011,4.297,4.154,0.202
OMG,H5',2,3.892,4.063,3.978,0.121
OMG,H5'',3,3.750,4.011,3.920,0.148
OMG,H8,6,7.082,8.191,7.655,0.467
OMG,HM2*,4,3.703,3.789,3.732,0.039
OMG,HM21,2,3.356,3.390,3.373,0.024
OMG,N1,1,145.320,145.320,145.320,
ONH,H,2,8.45,8.45,8.450,0.000
ONH,HA,2,4.32,4.68,4.500,0.255
ONH,HB2,2,1.87,2.06,1.965,0.134
ONH,HB3,2,1.65,1.66,1.655,0.007
ONH,HD2,2,3.47,3.54,3.505,0.049
ONH,HD3,1,3.48,3.48,3.480,
ONH,HG2,2,1.82,1.90,1.860,0.057
ONH,HG3,2,1.77,1.84,1.805,0.049
ORN,CA,2,55.89,55.89,55.890,0.000
ORN,CB,2,30.68,30.68,30.680,0.000
ORN,CD,2,41.79,41.79,41.790,0.000
ORN,CG,2,26.13,26.13,26.130,0.000
ORN,H,8,7.970,8.63,8.346,0.223
ORN,H1,1,7.28,7.28,7.280,
ORN,HA,8,4.15,4.565,4.316,0.132
ORN,HB2,8,1.58,1.90,1.797,0.119
ORN,HB3,8,1.430,1.88,1.717,0.152
ORN,HD,1,3.00,3.00,3.000,
ORN,HD2,6,2.83,3.395,3.050,0.186
ORN,HD3,4,2.760,3.02,2.930,0.123
ORN,HE1,1,7.057,7.057,7.057,
ORN,HG,1,1.71,1.71,1.710,
ORN,HG2,7,1.46,1.78,1.645,0.125
ORN,HG3,4,1.251,1.78,1.613,0.244
ORN,HNE2,1,7.66,7.66,7.660,
ORN,HNE3,1,7.66,7.66,7.660,
ORN,HZ,2,7.69,7.69,7.690,0.000
ORN,N,2,121.14,125.0,123.070,2.729
ORN,NH2,1,109.45,109.45,109.450,
ORP,H5,1,4.59,4.59,4.590,
ORP,H6,1,2.489,2.489,2.489,
ORP,H7,1,2.051,2.051,2.051,
ORP,H8,1,5.583,5.583,5.583,
P11,H10,1,7.77,7.77,7.770,
P11,H10N,1,11.14,11.14,11.140,
P11,H111,1,4.03,4.03,4.030,
P11,H112,1,4.03,4.03,4.030,
P11,H113,1,4.03,4.03,4.030,
P11,H11N,1,9.26,9.26,9.260,
P11,H131,1,2.91,2.91,2.910,
P11,H132,1,2.94,2.94,2.940,
P11,H141,1,3.70,3.70,3.700,
P11,H142,1,4.01,4.01,4.010,
P11,H14N,1,8.08,8.08,8.080,
P11,H16N,1,8.66,8.66,8.660,
P11,H171,1,4.12,4.12,4.120,
P11,H172,1,4.12,4.12,4.120,
P11,H173,1,4.12,4.12,4.120,
P11,H17N,1,8.66,8.66,8.660,
P11,H19,1,7.62,7.62,7.620,
P11,H211,1,2.56,2.56,2.560,
P11,H212,1,3.04,3.04,3.040,
P11,H221,1,3.61,3.61,3.610,
P11,H222,1,4.13,4.13,4.130,
P11,H251,1,4.14,4.14,4.140,
P11,H252,1,4.14,4.14,4.140,
P11,H253,1,4.14,4.14,4.140,
P11,H27,1,7.73,7.73,7.730,
P11,H30,1,6.46,6.46,6.460,
P11,H31,1,4.12,4.12,4.120,
P11,H32,2,4.12,7.55,5.835,2.425
P11,H33,1,4.12,4.12,4.120,
P11,H331,1,3.94,3.94,3.940,
P11,H332,1,3.94,3.94,3.940,
P11,H333,1,3.94,3.94,3.940,
P11,H351,1,2.42,2.42,2.420,
P11,H352,1,2.65,2.65,2.650,
P11,H361,1,3.43,3.43,3.430,
P11,H362,1,3.53,3.53,3.530,
P11,H371,1,3.12,3.12,3.120,
P11,H372,1,3.38,3.38,3.380,
P11,H381,1,1.94,1.94,1.940,
P11,H382,1,1.94,1.94,1.940,
P11,H391,1,3.12,3.12,3.120,
P11,H392,1,3.18,3.18,3.180,
P11,H4,1,7.21,7.21,7.210,
P11,H401,1,2.90,2.90,2.900,
P11,H402,1,2.90,2.90,2.900,
P11,H403,1,2.90,2.90,2.900,
P11,H411,1,2.90,2.90,2.900,
P11,H412,1,2.90,2.90,2.900,
P11,H413,1,2.90,2.90,2.900,
P11,H5,1,7.33,7.33,7.330,
P11,H8,1,6.77,6.77,6.770,
P11,HN1,1,9.65,9.65,9.650,
P11,HN4,1,8.24,8.24,8.240,
P11,HN6,1,9.87,9.87,9.870,
P11,HN7,1,8.35,8.35,8.350,
P5P,H1',5,5.99,6.16,6.074,0.083
P5P,H2,5,8.13,8.97,8.566,0.319
P5P,H2',5,4.17,4.82,4.592,0.247
P5P,H3',5,4.33,4.86,4.674,0.216
P5P,H4',5,4.24,4.67,4.430,0.207
P5P,H5',4,4.39,4.59,4.513,0.087
P5P,H5'',4,4.03,4.3,4.225,0.130
P5P,H5'1,1,4.44,4.44,4.440,
P5P,H5'2,1,4.10,4.10,4.100,
P5P,H6,5,8.65,9.03,8.886,0.155
P5P,H8,5,8.4,8.64,8.506,0.098
P5P,P,5,-2.1,0.38,-1.358,1.033
PBU,C1,1,75.792,75.792,75.792,
PBU,C1',1,62.945,62.945,62.945,
PBU,C10,1,13.540,13.540,13.540,
PBU,C12,1,33.990,33.990,33.990,
PBU,C13,1,18.002,18.002,18.002,
PBU,C14,1,13.462,13.462,13.462,
PBU,C2,1,70.759,70.759,70.759,
PBU,C2',1,70.889,70.889,70.889,
PBU,C3,1,70.330,70.330,70.330,
PBU,C3',1,63.872,63.872,63.872,
PBU,C4,1,76.887,76.887,76.887,
PBU,C5,1,78.318,78.318,78.318,
PBU,C6,1,70.932,70.932,70.932,
PBU,C7,1,176.135,176.135,176.135,
PBU,C8,1,34.199,34.199,34.199,
PBU,C9,1,18.002,18.002,18.002,
PBU,H1,1,3.991,3.991,3.991,
PBU,H11,1,0.865,0.865,0.865,
PBU,H1'1,1,4.277,4.277,4.277,
PBU,H12,1,0.865,0.865,0.865,
PBU,H1'2,1,4.394,4.394,4.394,
PBU,H121,1,2.386,2.386,2.386,
PBU,H122,1,2.386,2.386,2.386,
PBU,H13,1,0.865,0.865,0.865,
PBU,H131,1,1.582,1.582,1.582,
PBU,H132,1,1.582,1.582,1.582,
PBU,H141,1,0.851,0.851,0.851,
PBU,H142,1,0.851,0.851,0.851,
PBU,H143,1,0.851,0.851,0.851,
PBU,H2,1,4.220,4.220,4.220,
PBU,H2',1,5.216,5.216,5.216,
PBU,H3,1,3.661,3.661,3.661,
PBU,H3'1,1,4.089,4.089,4.089,
PBU,H3'2,1,4.114,4.114,4.114,
PBU,H4,1,4.322,4.322,4.322,
PBU,H5,1,4.044,4.044,4.044,
PBU,H6,1,3.920,3.920,3.920,
PBU,H81,1,2.349,2.349,2.349,
PBU,H82,1,2.349,2.349,2.349,
PBU,H91,1,1.565,1.565,1.565,
PBU,H92,1,1.565,1.565,1.565,
PCA,C,2,175.880,177.884,176.882,1.417
PCA,CA,6,58.188,60.337,59.383,0.701
PCA,CB,6,26.815,28.2,27.751,0.479
PCA,CD,1,177.617,177.617,177.617,
PCA,CG,4,31.404,32.1,31.807,0.295
PCA,H,27,6.625,8.39,7.777,0.429
PCA,HA,39,3.509,4.68,4.213,0.266
PCA,HB2,36,1.613,2.834,2.256,0.302
PCA,HB3,37,1.34,2.59,2.161,0.304
PCA,HG2,34,0.86,2.73,2.340,0.306
PCA,HG3,31,0.85,2.665,2.222,0.454
PCA,N,5,123.554,126.56,124.925,1.145
PDU,H1',6,6.10,6.38,6.207,0.131
PDU,H2',6,2.36,2.46,2.402,0.047
PDU,H2'',6,2.38,2.81,2.635,0.200
PDU,H3',6,4.63,4.94,4.828,0.150
PDU,H4',6,4.16,4.38,4.285,0.097
PDU,H5',5,4.20,4.27,4.250,0.029
PDU,H5'',5,4.17,4.24,4.192,0.029
PDU,H6,6,7.77,7.98,7.887,0.089
PDU,H71,6,2.04,2.07,2.053,0.012
PDU,H72,6,2.04,2.07,2.053,0.012
PDU,H73,6,2.04,2.07,2.053,0.012
PFF,H,7,7.489,8.33,7.901,0.414
PFF,HA,7,4.59,5.064,4.756,0.200
PFF,HB2,7,2.791,3.054,2.920,0.090
PFF,HB3,7,3.02,3.614,3.299,0.274
PFF,HD1,7,7.035,7.254,7.143,0.066
PFF,HD2,5,7.113,7.16,7.142,0.024
PFF,HE1,6,6.680,7.078,6.958,0.142
PFF,HE2,4,6.98,7.078,7.005,0.049
PFX,CA,1,58.69,58.69,58.690,
PFX,HA,1,4.2,4.2,4.200,
PFX,HB2,1,3.19,3.19,3.190,
PFX,HB3,1,3.19,3.19,3.190,
PFX,HD1,1,7.73,7.73,7.730,
PFX,HD2,1,7.73,7.73,7.730,
PFX,HE1,1,7.36,7.36,7.360,
PFX,HE2,1,7.36,7.36,7.360,
PHE_NH2,CA,1,57.631,57.631,57.631,
PHE_NH2,CB,2,40.033,40.275,40.154,0.171
PHE_NH2,CD1,2,131.885,132.082,131.984,0.139
PHE_NH2,CD2,2,131.885,132.082,131.984,0.139
PHE_NH2,CE1,2,130.836,130.911,130.874,0.053
PHE_NH2,CE2,2,130.836,130.911,130.874,0.053
PHE_NH2,CZ,1,129.020,129.020,129.020,
PHE_NH2,H,3,7.800,7.883,7.846,0.042
PHE_NH2,HA,3,4.526,4.636,4.588,0.056
PHE_NH2,HB2,3,3.190,3.346,3.289,0.086
PHE_NH2,HB3,3,2.832,2.872,2.854,0.020
PHE_NH2,HD1,3,7.197,7.354,7.293,0.084
PHE_NH2,HD2,2,7.328,7.354,7.341,0.018
PHE_NH2,HE1,3,7.233,7.441,7.302,0.120
PHE_NH2,HE2,2,7.233,7.233,7.233,0.000
PHE_NH2,HT1,2,7.210,7.228,7.219,0.013
PHE_NH2,HT2,2,7.016,7.020,7.018,0.003
PHE_NH2,HZ,3,7.100,7.132,7.119,0.017
PHF,CB,1,39.5300,39.5300,39.530,
PHF,H,1,8.8590,8.8590,8.859,
PHF,HA,1,4.1690,4.1690,4.169,
PHF,HB2,1,2.8570,2.8570,2.857,
PHF,HB3,1,2.6110,2.6110,2.611,
PHF,N,1,114.7560,114.7560,114.756,
PHL,C,2,64.215,66.61,65.413,1.694
PHL,CA,2,53.671,55.95,54.811,1.611
PHL,CB,2,36.738,38.92,37.829,1.543
PHL,CD,1,131.88,131.88,131.880,
PHL,CE,1,130.26,130.26,130.260,
PHL,CZ,1,128.33,128.33,128.330,
PHL,H,3,7.146,7.567,7.418,0.236
PHL,H1,3,3.62,3.71,3.654,0.049
PHL,H2,3,3.62,3.71,3.654,0.049
PHL,HA,3,4.14,4.159,4.150,0.010
PHL,HB2,3,2.612,2.763,2.708,0.084
PHL,HB3,3,2.98,3.138,3.039,0.086
PHL,HD,1,7.28,7.28,7.280,
PHL,HD1,1,7.408,7.408,7.408,
PHL,HD2,1,7.408,7.408,7.408,
PHL,HE,1,7.28,7.28,7.280,
PHL,HE1,1,7.310,7.310,7.310,
PHL,HE2,1,7.310,7.310,7.310,
PHL,HZ,2,7.076,7.14,7.108,0.045
PHL,N,2,117.698,117.98,117.839,0.199
PLM,C2,1,39.64,39.64,39.640,
PLM,C3,1,28.54,28.54,28.540,
PLM,C4,1,32.21,32.21,32.210,
PLM,CD,1,32.34,32.34,32.340,
PLM,CE,1,34.39,34.39,34.390,
PLM,CF,1,25.03,25.03,25.030,
PLM,CG,1,16.41,16.41,16.410,
PLM,H101,1,1.035,1.035,1.035,
PLM,H102,1,1.035,1.035,1.035,
PLM,H111,1,1.063,1.063,1.063,
PLM,H112,1,1.063,1.063,1.063,
PLM,H121,1,1.063,1.063,1.063,
PLM,H122,1,1.063,1.063,1.063,
PLM,H131,1,1.013,1.013,1.013,
PLM,H132,1,1.013,1.013,1.013,
PLM,H141,1,1.071,1.071,1.071,
PLM,H142,1,1.071,1.071,1.071,
PLM,H151,1,1.076,1.076,1.076,
PLM,H152,1,1.076,1.076,1.076,
PLM,H161,1,0.694,0.694,0.694,
PLM,H162,1,0.694,0.694,0.694,
PLM,H163,1,0.694,0.694,0.694,
PLM,H21,2,1.902,2.22,2.061,0.225
PLM,H22,2,1.902,2.22,2.061,0.225
PLM,H31,2,0.966,1.59,1.278,0.441
PLM,H32,2,0.966,1.59,1.278,0.441
PLM,H41,2,0.996,1.28,1.138,0.201
PLM,H42,2,0.996,1.28,1.138,0.201
PLM,H51,1,1.072,1.072,1.072,
PLM,H52,1,1.072,1.072,1.072,
PLM,H61,1,1.036,1.036,1.036,
PLM,H62,1,1.036,1.036,1.036,
PLM,H71,1,1.072,1.072,1.072,
PLM,H72,1,1.072,1.072,1.072,
PLM,H81,1,1.055,1.055,1.055,
PLM,H82,1,1.055,1.055,1.055,
PLM,H91,1,1.071,1.071,1.071,
PLM,H92,1,1.071,1.071,1.071,
PLM,HD1,1,1.28,1.28,1.280,
PLM,HD2,1,1.28,1.28,1.280,
PLM,HE1,1,1.23,1.23,1.230,
PLM,HE2,1,1.23,1.23,1.230,
PLM,HF1,1,1.25,1.25,1.250,
PLM,HF2,1,1.25,1.25,1.250,
PLM,HG,1,0.85,0.85,0.850,
PNS,1H28,2,3.383,3.480,3.432,0.069
PNS,1H30,2,0.843,0.931,0.887,0.062
PNS,1H31,2,0.931,0.941,0.936,0.007
PNS,1H37,2,3.487,3.558,3.523,0.050
PNS,1H38,2,2.485,2.487,2.486,0.001
PNS,1H42,2,3.233,3.463,3.348,0.163
PNS,1H43,2,2.790,2.834,2.812,0.031
PNS,2H28,2,3.759,3.788,3.774,0.021
PNS,2H30,2,0.843,0.931,0.887,0.062
PNS,2H31,2,0.931,0.941,0.936,0.007
PNS,2H37,2,3.469,3.487,3.478,0.013
PNS,2H38,2,2.485,2.487,2.486,0.001
PNS,2H42,2,3.199,3.463,3.331,0.187
PNS,2H43,2,2.790,2.834,2.812,0.031
PNS,3H30,2,0.843,0.931,0.887,0.062
PNS,3H31,2,0.931,0.941,0.936,0.007
PNS,C,2,175.832,176.024,175.928,0.136
PNS,C28,4,73.7,74.24,73.937,0.239
PNS,C30,4,17.7,26.0,21.513,3.451
PNS,C31,4,22.55,26.0,23.868,1.500
PNS,C32,4,75.4,77.1,76.506,0.755
PNS,C34,3,177.2,177.57,177.357,0.191
PNS,C37,4,38.17,38.3,38.243,0.068
PNS,C38,4,38.0,41.18,38.846,1.559
PNS,C39,3,174.4,176.50,175.733,1.159
PNS,C42,4,38.08,45.3,43.446,3.577
PNS,C43,4,25.4,39.33,29.259,6.723
PNS,CA,2,60.335,60.590,60.463,0.180
PNS,CB,2,65.374,65.972,65.673,0.423
PNS,H,2,8.763,8.918,8.841,0.110
PNS,H281,5,2.80,3.753,3.419,0.376
PNS,H282,5,3.415,3.777,3.615,0.176
PNS,H28A,2,3.335,3.487,3.411,0.107
PNS,H28B,2,3.738,3.893,3.816,0.110
PNS,H301,5,-0.41,0.952,0.640,0.589
PNS,H302,5,-0.41,0.952,0.640,0.589
PNS,H303,5,-0.41,0.952,0.640,0.589
PNS,H30A,2,0.820,0.951,0.886,0.093
PNS,H30B,2,0.820,0.951,0.886,0.093
PNS,H30C,2,0.820,0.951,0.886,0.093
PNS,H311,5,0.26,0.95,0.778,0.291
PNS,H312,5,0.26,0.95,0.778,0.291
PNS,H313,5,0.26,0.95,0.779,0.292
PNS,H31A,2,0.936,1.063,1.000,0.090
PNS,H31B,2,0.936,1.063,1.000,0.090
PNS,H31C,2,0.936,1.063,1.000,0.090
PNS,H32,7,3.80,4.035,3.980,0.082
PNS,H32A,2,3.988,4.115,4.052,0.090
PNS,H36,8,7.37,8.168,7.966,0.249
PNS,H36A,2,8.005,8.135,8.070,0.092
PNS,H371,5,2.40,3.51,3.228,0.473
PNS,H372,5,2.40,3.51,3.258,0.481
PNS,H37A,2,3.502,3.622,3.562,0.085
PNS,H37B,2,3.502,3.622,3.562,0.085
PNS,H381,5,2.441,2.94,2.558,0.214
PNS,H382,5,2.435,3.62,2.693,0.519
PNS,H38A,2,2.489,2.602,2.546,0.080
PNS,H38B,2,2.489,2.602,2.546,0.080
PNS,H41,8,7.26,8.311,8.105,0.346
PNS,H41A,2,8.157,8.320,8.239,0.115
PNS,H421,5,2.80,3.348,3.207,0.229
PNS,H422,5,3.02,3.348,3.248,0.130
PNS,H42A,2,3.335,3.432,3.384,0.069
PNS,H42B,2,3.335,3.432,3.384,0.069
PNS,H431,5,2.45,3.009,2.703,0.266
PNS,H432,5,2.20,3.009,2.656,0.343
PNS,H43A,1,2.615,2.615,2.615,
PNS,H43B,2,2.615,2.717,2.666,0.072
PNS,HA,2,3.793,4.269,4.031,0.337
PNS,HB1,1,4.025,4.025,4.025,
PNS,HB2,2,4.025,4.191,4.108,0.117
PNS,HB3,1,4.342,4.342,4.342,
PNS,N,2,113.635,113.991,113.813,0.252
PNS,N36,5,117.8,121.16,120.091,1.428
PNS,N41,5,123.7,124.577,124.099,0.326
POP,PA,2,-14.140,-12.230,-13.185,1.351
POP,PB,2,-13.550,-10.930,-12.240,1.853
PRF,H1,1,13.02,13.02,13.020,
PRF,H101,1,3.34,3.34,3.340,
PRF,H102,1,3.45,3.45,3.450,
PRF,H111,1,7.7,7.7,7.700,
PRF,H21,1,8.25,8.25,8.250,
PRF,H22,1,7.85,7.85,7.850,
PRF,H8,1,5.84,5.84,5.840,
PRF,H9,1,11.03,11.03,11.030,
PSR,H28A,1,3.447,3.447,3.447,
PSR,H28B,1,3.895,3.895,3.895,
PSR,H2A,1,2.635,2.635,2.635,
PSR,H2B,1,2.635,2.635,2.635,
PSR,H30A,1,0.958,0.958,0.958,
PSR,H30B,1,0.958,0.958,0.958,
PSR,H30C,1,0.958,0.958,0.958,
PSR,H31A,1,1.060,1.060,1.060,
PSR,H31B,1,1.060,1.060,1.060,
PSR,H31C,1,1.060,1.060,1.060,
PSR,H32A,1,4.126,4.126,4.126,
PSR,H36A,1,8.111,8.111,8.111,
PSR,H37A,1,3.584,3.584,3.584,
PSR,H37B,1,3.584,3.584,3.584,
PSR,H38A,1,2.565,2.565,2.565,
PSR,H38B,1,2.565,2.565,2.565,
PSR,H3A,1,1.676,1.676,1.676,
PSR,H3B,1,1.676,1.676,1.676,
PSR,H41A,1,8.266,8.266,8.266,
PSR,H42A,1,3.424,3.424,3.424,
PSR,H42B,1,3.424,3.424,3.424,
PSR,H43A,1,3.073,3.073,3.073,
PSR,H43B,1,3.073,3.073,3.073,
PSR,H4A,1,0.941,0.941,0.941,
PSR,H4B,1,0.941,0.941,0.941,
PSR,H4C,1,0.941,0.941,0.941,
PSU,C1',6,81.8,83.656,82.821,0.737
PSU,C2',5,74.85,75.76,75.306,0.397
PSU,C3',5,73.2,75.99,74.180,1.088
PSU,C4',4,79.69,82,80.858,1.147
PSU,C5',1,63.254,63.254,63.254,
PSU,C6,8,139.59,142.687,140.819,0.959
PSU,H1,8,10.65,11.596,10.898,0.292
PSU,H1',14,4.35,10.493,5.312,1.568
PSU,H2',11,3.898,4.566,4.331,0.212
PSU,H3,6,10.317,14.26,11.918,1.774
PSU,H3',13,4.153,12.171,5.524,2.776
PSU,H4',6,4.073,4.46,4.237,0.133
PSU,H5',11,3.948,4.564,4.158,0.223
PSU,H5'',9,3.827,4.095,3.940,0.098
PSU,H6,13,6.819,7.753,7.281,0.358
PSU,HN3,1,10.55,10.55,10.550,
PSU,HO2',2,4.14,4.41,4.275,0.191
PSU,N1,1,135.345,135.345,135.345,
PSU,N3,2,159.868,160.324,160.096,0.322
PSU,P,1,-3.69,-3.69,-3.690,
PTDINS3P,C1,1,65.48,65.48,65.480,
PTDINS3P,C1',1,78.48,78.48,78.480,
PTDINS3P,C10,1,20.71,20.71,20.710,
PTDINS3P,C11,1,15.55,15.55,15.550,
PTDINS3P,C2,1,73.66,73.66,73.660,
PTDINS3P,C2',1,73.71,73.71,73.710,
PTDINS3P,C3,1,66.65,66.65,66.650,
PTDINS3P,C3',1,76.47,76.47,76.470,
PTDINS3P,C4',1,75.15,75.15,75.150,
PTDINS3P,C5,1,38.59,38.59,38.590,
PTDINS3P,C5',1,77.43,77.43,77.430,
PTDINS3P,C6,1,20.71,20.71,20.710,
PTDINS3P,C6',1,74.03,74.03,74.030,
PTDINS3P,C7,1,15.55,15.55,15.550,
PTDINS3P,C9,1,38.45,38.45,38.450,
PTDINS3P,H1',1,4.10,4.10,4.100,
PTDINS3P,H102,1,1.64,1.64,1.640,
PTDINS3P,H103,1,1.64,1.64,1.640,
PTDINS3P,H111,1,0.94,0.94,0.940,
PTDINS3P,H112,1,0.94,0.94,0.940,
PTDINS3P,H113,1,0.94,0.94,0.940,
PTDINS3P,H12,1,4.46,4.46,4.460,
PTDINS3P,H13,1,4.32,4.32,4.320,
PTDINS3P,H2,1,5.36,5.36,5.360,
PTDINS3P,H2',1,4.43,4.43,4.430,
PTDINS3P,H3',1,4.21,4.21,4.210,
PTDINS3P,H32,1,4.13,4.13,4.130,
PTDINS3P,H33,1,4.13,4.13,4.130,
PTDINS3P,H4',1,4.02,4.02,4.020,
PTDINS3P,H5',1,3.26,3.26,3.260,
PTDINS3P,H52,1,2.43,2.43,2.430,
PTDINS3P,H53,1,2.43,2.43,2.430,
PTDINS3P,H6',1,3.80,3.80,3.800,
PTDINS3P,H62,1,1.64,1.64,1.640,
PTDINS3P,H63,1,1.64,1.64,1.640,
PTDINS3P,H71,1,0.94,0.94,0.940,
PTDINS3P,H72,1,0.94,0.94,0.940,
PTDINS3P,H73,1,0.94,0.94,0.940,
PTDINS3P,H92,1,2.40,2.40,2.400,
PTDINS3P,H93,1,2.40,2.40,2.400,
PTDINS3P,P1,1,-2.17,-2.17,-2.170,
PTDINS3P,P2,1,-1.78,-1.78,-1.780,
PTR,C,4,175.431,179.207,176.597,1.753
PTR,CA,6,53.0715,63.308,57.864,3.265
PTR,CB,6,36.998,40.4100,38.788,1.171
PTR,CD1,5,132.1600,132.992,132.696,0.406
PTR,CD2,4,132.1600,132.992,132.781,0.414
PTR,CE1,5,117.9100,121.313,118.717,1.454
PTR,CE2,4,117.9100,118.143,118.068,0.107
PTR,H,14,7.370,9.060,8.106,0.466
PTR,HA,14,3.96,5.1700,4.517,0.343
PTR,HB2,14,2.463,3.1227,2.952,0.182
PTR,HB3,14,2.59,3.24,2.954,0.179
PTR,HD1,15,6.0900,7.448,7.022,0.326
PTR,HD2,13,6.0900,7.448,7.031,0.349
PTR,HE1,13,5.8600,7.234,6.845,0.353
PTR,HE2,13,5.8600,7.234,6.826,0.353
PTR,N,7,116.388,123.4900,120.028,2.335
PX4,HA,2,1.578,5.303,3.441,2.634
PX4,HA1,6,1.246,4.301,3.315,1.234
PX4,HA2,6,1.246,4.333,3.315,1.263
PX4,HB1,2,0.827,3.236,2.032,1.703
PZD,H10A,1,7.45,7.45,7.450,
PZD,H11A,1,7.47,7.47,7.470,
PZD,H12A,1,7.79,7.79,7.790,
PZD,H13A,1,7.8,7.8,7.800,
PZD,H14A,1,7.85,7.85,7.850,
PZD,H15A,1,8.2,8.2,8.200,
PZD,H16A,1,7.6,7.6,7.600,
PZD,H17A,1,8.05,8.05,8.050,
PZD,H18A,1,3.99,3.99,3.990,
PZD,H19A,1,4.03,4.03,4.030,
PZD,H1A,1,4.13,4.13,4.130,
PZD,H20A,1,5.84,5.84,5.840,
PZD,H21A,1,8.3,8.3,8.300,
PZD,H4A,1,3.98,3.98,3.980,
PZD,H5A,1,3.84,3.84,3.840,
PZD,H8A,1,7.17,7.17,7.170,
PZD,H9A,1,6.6,6.6,6.600,
QUA,C10,4,129.8,130.0,129.900,0.082
QUA,C11,4,163.5,163.7,163.600,0.082
QUA,C13,4,67.2,67.3,67.225,0.050
QUA,C14,4,25.6,25.8,25.700,0.082
QUA,C3,4,125.0,125.1,125.025,0.050
QUA,C4,4,156.3,156.4,156.350,0.058
QUA,C5,4,126.0,126.1,126.050,0.058
QUA,C6,4,132.6,132.8,132.700,0.082
QUA,C7,4,61.8,62.3,62.100,0.216
QUA,C8,4,69.8,70.2,69.950,0.173
QUA,C9,4,157.2,157.3,157.225,0.050
QUA,H13,4,5.33,5.37,5.343,0.019
QUA,H141,4,1.36,1.40,1.388,0.019
QUA,H142,4,1.36,1.40,1.388,0.019
QUA,H143,4,1.36,1.40,1.388,0.019
QUA,HC3,4,7.29,7.34,7.310,0.024
QUA,HC5,4,6.89,6.94,6.908,0.022
QUA,HC6,4,6.36,6.38,6.365,0.010
QUA,HC71,4,3.61,3.65,3.623,0.019
QUA,HC8,4,4.53,4.64,4.600,0.048
QUI,H1',1,4.093,4.093,4.093,
QUI,H10,1,6.703,6.703,6.703,
QUI,H11,1,7.590,7.590,7.590,
QUI,H2,1,7.276,7.276,7.276,
QUI,H2',1,3.462,3.462,3.462,
QUI,H3,1,7.217,7.217,7.217,
QUI,H4,1,6.948,6.948,6.948,
QUI,H4',1,3.244,3.244,3.244,
QUI,H5,1,7.599,7.599,7.599,
QUI,H5',1,1.236,1.236,1.236,
QUI,H8,1,7.000,7.000,7.000,
QUI,H9,1,7.053,7.053,7.053,
RA,H1',3,5.64,5.80,5.707,0.083
RA,H2,3,6.87,7.71,7.260,0.423
RA,H2',3,4.28,4.82,4.507,0.280
RA,H3',3,4.13,4.51,4.353,0.199
RA,H4',3,4.18,4.46,4.277,0.159
RA,H61,3,7.47,7.65,7.540,0.096
RA,H62,3,6.31,6.81,6.520,0.259
RA,H8,3,7.62,8.14,7.917,0.268
RA,HO2',3,6.51,6.89,6.723,0.194
RMP,H1',4,5.87,6.29,6.055,0.177
RMP,H2,3,7.21,7.67,7.420,0.233
RMP,H2',4,2.66,2.90,2.765,0.105
RMP,H2'',4,2.41,2.75,2.605,0.150
RMP,H3',4,4.65,5.39,5.150,0.337
RMP,H4',4,4.21,4.55,4.453,0.162
RMP,H8,4,8.04,8.28,8.150,0.100
RMP,P,4,35.55,36.10,35.848,0.230
RTL,1H15,1,2.99,2.99,2.990,
RTL,1H16,1,1.13,1.13,1.130,
RTL,1H17,1,1.13,1.13,1.130,
RTL,1H18,1,1.71,1.71,1.710,
RTL,1H19,1,2.06,2.06,2.060,
RTL,1H2,1,4.07,4.07,4.070,
RTL,1H20,1,0.91,0.91,0.910,
RTL,2H15,1,2.17,2.17,2.170,
RTL,2H16,1,1.13,1.13,1.130,
RTL,2H17,1,1.13,1.13,1.130,
RTL,2H18,1,1.71,1.71,1.710,
RTL,2H19,1,2.06,2.06,2.060,
RTL,2H2,1,4.07,4.07,4.070,
RTL,2H20,1,0.91,0.91,0.910,
RTL,3H16,1,1.13,1.13,1.130,
RTL,3H17,1,1.13,1.13,1.130,
RTL,3H18,1,1.71,1.71,1.710,
RTL,3H19,1,2.06,2.06,2.060,
RTL,3H20,1,0.91,0.91,0.910,
RTL,C16,1,29.1,29.1,29.100,
RTL,C17,1,30.3,30.3,30.300,
RTL,C18,1,22.6,22.6,22.600,
RTL,C19,1,14.4,14.4,14.400,
RTL,C4,1,35.6,35.6,35.600,
RTL,C8,1,135.7,135.7,135.700,
RTL,H10,3,6.05,6.09,6.070,0.020
RTL,H11,3,6.33,6.69,6.567,0.205
RTL,H12,3,6.40,6.56,6.457,0.090
RTL,H14,3,5.25,5.73,5.413,0.274
RTL,H151,2,3.00,3.56,3.280,0.396
RTL,H152,2,2.17,2.95,2.560,0.552
RTL,H16,1,1.09,1.09,1.090,
RTL,H161,1,1.15,1.15,1.150,
RTL,H162,1,1.15,1.15,1.150,
RTL,H163,1,1.15,1.15,1.150,
RTL,H17,1,1.08,1.08,1.080,
RTL,H171,1,1.12,1.12,1.120,
RTL,H172,1,1.12,1.12,1.120,
RTL,H173,1,1.12,1.12,1.120,
RTL,H18,1,1.58,1.58,1.580,
RTL,H181,1,1.72,1.72,1.720,
RTL,H182,1,1.72,1.72,1.720,
RTL,H183,1,1.72,1.72,1.720,
RTL,H19,1,1.99,1.99,1.990,
RTL,H191,1,2.07,2.07,2.070,
RTL,H192,1,2.07,2.07,2.070,
RTL,H193,1,2.07,2.07,2.070,
RTL,H20,1,0.40,0.40,0.400,
RTL,H201,1,0.91,0.91,0.910,
RTL,H202,1,0.91,0.91,0.910,
RTL,H203,1,0.91,0.91,0.910,
RTL,H21,2,1.49,1.65,1.570,0.113
RTL,H22,2,1.65,1.73,1.690,0.057
RTL,H31,2,1.85,2.07,1.960,0.156
RTL,H32,2,1.72,1.85,1.785,0.092
RTL,H41,2,2.10,2.40,2.250,0.212
RTL,H42,2,2.01,2.10,2.055,0.064
RTL,H7,3,6.62,6.67,6.640,0.026
RTL,H8,3,6.32,6.39,6.363,0.038
RuTDpy,H1,2,8.87,9.00,8.935,0.092
RuTDpy,H10,2,8.84,9.07,8.955,0.163
RuTDpy,H11,2,6.46,6.52,6.490,0.042
RuTDpy,H12,2,6.31,6.39,6.350,0.057
RuTDpy,H13,2,8.43,8.50,8.465,0.049
RuTDpy,H14,2,7.99,8.27,8.130,0.198
RuTDpy,H15,2,6.83,6.99,6.910,0.113
RuTDpy,H16,2,8.61,8.75,8.680,0.099
RuTDpy,H17,2,8.02,8.18,8.100,0.113
RuTDpy,H18,2,6.89,6.92,6.905,0.021
RuTDpy,H19,2,8.66,8.69,8.675,0.021
RuTDpy,H20,2,7.42,7.77,7.595,0.247
RuTDpy,H21,2,7.04,7.08,7.060,0.028
RuTDpy,H22,2,7.46,7.73,7.595,0.191
RuTDpy,H25,2,9.73,9.80,9.765,0.049
SAC,H,3,8.31,9.54,8.757,0.681
SAC,H3,1,1.84,1.84,1.840,
SAC,HA,4,4.363,4.51,4.426,0.062
SAC,HB1,1,3.845,3.845,3.845,
SAC,HB2,3,3.87,4.33,4.043,0.250
SAC,HB3,2,3.83,3.87,3.850,0.028
SAC,HT1,1,8.455,8.455,8.455,
SAH,H1',1,6.13,6.13,6.130,
SAH,H2,1,8.22,8.22,8.220,
SAH,H2'',1,4.92,4.92,4.920,
SAH,H3'',1,4.48,4.48,4.480,
SAH,H8,1,8.42,8.42,8.420,
SAH,HA,1,2.77,2.77,2.770,
SAH,HB2,1,2.19,2.19,2.190,
SAH,HB3,1,2.13,2.13,2.130,
SAH,HE2,1,3.86,3.86,3.860,
SAH,HG1,1,3.10,3.10,3.100,
SAH,HG2,1,2.76,2.76,2.760,
SEA,H,3,8.272,8.289,8.283,0.010
SEA,HA,3,6.800,6.802,6.801,0.001
SEA,HB2,3,5.485,5.516,5.497,0.017
SEA,HB3,1,5.242,5.242,5.242,
SEC,H,6,8.223,9.135,8.652,0.390
SEC,HA,6,4.471,4.856,4.686,0.131
SEC,HB2,6,3.682,4.080,3.871,0.161
SEC,HB3,6,3.212,3.590,3.385,0.174
SEP,C,2,174.78,175.617,175.199,0.592
SEP,CA,10,55.718,63.701,58.129,3.073
SEP,CB,10,64.085,67.073,65.207,0.926
SEP,H,19,7.986,10.049,8.885,0.424
SEP,HA,17,4.285,4.77,4.509,0.142
SEP,HB2,16,3.641,4.181,4.034,0.144
SEP,HB3,15,3.601,4.20,4.015,0.167
SEP,N,10,114.82,121.206,118.564,1.977
SET,H,4,8.45,8.6,8.518,0.062
SET,HA,4,4.26,4.415,4.371,0.074
SET,HB2,4,3.83,3.92,3.864,0.039
SET,HB3,4,3.83,3.97,3.888,0.062
SHO,H28A,1,3.72,3.72,3.720,
SHO,H28B,1,3.34,3.34,3.340,
SHO,H2A,1,2.56,2.56,2.560,
SHO,H2B,1,2.56,2.56,2.560,
SHO,H30A,1,0.86,0.86,0.860,
SHO,H30B,1,0.86,0.86,0.860,
SHO,H30C,1,0.86,0.86,0.860,
SHO,H31A,1,0.86,0.86,0.860,
SHO,H31B,1,0.86,0.86,0.860,
SHO,H31C,1,0.86,0.86,0.860,
SHO,H32A,1,4.00,4.00,4.000,
SHO,H36A,1,8.04,8.04,8.040,
SHO,H37A,1,3.39,3.39,3.390,
SHO,H37B,1,3.55,3.55,3.550,
SHO,H38A,1,2.43,2.43,2.430,
SHO,H38B,1,2.43,2.43,2.430,
SHO,H3A,1,3.96,3.96,3.960,
SHO,H41A,1,8.24,8.24,8.240,
SHO,H42A,1,3.27,3.27,3.270,
SHO,H42B,1,3.27,3.27,3.270,
SHO,H43A,1,2.90,2.90,2.900,
SHO,H43B,1,2.90,2.90,2.900,
SHO,H4A,1,1.05,1.05,1.050,
SHO,H4B,1,1.05,1.05,1.050,
SHO,H5A,1,0.89,0.89,0.890,
SHO,H5B,1,0.89,0.89,0.890,
SHO,H6A,1,0.60,0.60,0.600,
SHO,H6B,1,0.60,0.60,0.600,
SHO,H7A,1,0.76,0.76,0.760,
SHO,H7B,1,0.76,0.76,0.760,
SHO,H8A,1,0.56,0.56,0.560,
SHO,H8B,1,0.56,0.56,0.560,
SHO,H8C,1,0.56,0.56,0.560,
SIN,H,1,9.70,9.70,9.700,
SIN,H21,2,2.59,2.59,2.590,0.000
SIN,H31,1,7.59,7.59,7.590,
SIN,H32,1,6.82,6.82,6.820,
SIN,HA,2,2.66,2.68,2.670,0.014
SMC,C,7,173.8558,177.1198,175.657,1.266
SMC,CA,6,55.3048,56.0698,55.509,0.312
SMC,CB,6,36.7898,37.2488,36.943,0.187
SMC,H,7,7.728,8.499,8.173,0.233
SMC,HA,7,4.362,4.541,4.445,0.056
SMC,HB2,7,2.802,2.911,2.861,0.050
SMC,HB3,7,2.802,2.911,2.861,0.050
SMC,N,7,120.911,123.881,121.751,1.015
SME,H,1,8.54,8.54,8.540,
SME,HA,1,4.42,4.42,4.420,
SME,HB2,1,2.08,2.08,2.080,
SME,HB3,1,2.00,2.00,2.000,
SME,HG2,1,2.79,2.79,2.790,
SME,HG3,1,2.79,2.79,2.790,
SNC,H,1,7.48,7.48,7.480,
SNC,N,1,112.33,112.33,112.330,
SOD,H28A,1,3.74,3.74,3.740,
SOD,H28B,1,3.3,3.3,3.300,
SOD,H2A,1,6.63,6.63,6.630,
SOD,H30A,1,0.87,0.87,0.870,
SOD,H30B,1,0.87,0.87,0.870,
SOD,H30C,1,0.87,0.87,0.870,
SOD,H31A,1,0.87,0.87,0.870,
SOD,H31B,1,0.87,0.87,0.870,
SOD,H31C,1,0.87,0.87,0.870,
SOD,H32A,1,4.04,4.04,4.040,
SOD,H36A,1,8.07,8.07,8.070,
SOD,H37A,1,3.39,3.39,3.390,
SOD,H37B,1,3.6,3.6,3.600,
SOD,H38A,1,2.46,2.46,2.460,
SOD,H38B,1,2.46,2.46,2.460,
SOD,H3A,1,6.02,6.02,6.020,
SOD,H41A,1,8.24,8.24,8.240,
SOD,H42A,1,3.11,3.11,3.110,
SOD,H42B,1,3.29,3.29,3.290,
SOD,H43A,1,2.84,2.84,2.840,
SOD,H43B,1,2.95,2.95,2.950,
SOD,H4A,1,1.76,1.76,1.760,
SOD,H4B,1,1.58,1.58,1.580,
SOD,H5A,1,1.02,1.02,1.020,
SOD,H5B,1,0.79,0.79,0.790,
SOD,H6A,1,0.75,0.75,0.750,
SOD,H6B,1,0.81,0.81,0.810,
SOD,H7A,1,0.96,0.96,0.960,
SOD,H7B,1,0.96,0.96,0.960,
SOD,H8A,1,0.63,0.63,0.630,
SOD,H8B,1,0.63,0.63,0.630,
SOD,H8C,1,0.63,0.63,0.630,
SRA,C,1,176.928,176.928,176.928,
SRA,CA,1,60.151,60.151,60.151,
SRA,CB,1,66.350,66.350,66.350,
SRA,H1,1,8.977,8.977,8.977,
SRA,HA,1,4.378,4.378,4.378,
SRA,HB2,1,4.199,4.199,4.199,
SRA,HB3,1,4.235,4.235,4.235,
SRA,N,1,113.458,113.458,113.458,
SSU,C1',1,91.81,91.81,91.810,
SSU,C5,1,102.9,102.9,102.900,
SSU,C6,1,140.80,140.80,140.800,
SSU,H1',1,5.639,5.639,5.639,
SSU,H2',1,4.302,4.302,4.302,
SSU,H3',1,4.39,4.39,4.390,
SSU,H4',1,4.35,4.35,4.350,
SSU,H5,1,5.639,5.639,5.639,
SSU,H6,1,7.781,7.781,7.781,
SSU,P,1,59.15,59.15,59.150,
STE,H181,1,0.738,0.738,0.738,
STE,H21,1,2.566,2.566,2.566,
STE,H31,1,1.525,1.525,1.525,
STE,H41,1,1.163,1.163,1.163,
STE,H51,1,1.085,1.085,1.085,
STL,H10,1,7.461,7.461,7.461,
STL,H11,1,6.873,6.873,6.873,
STL,H13,1,6.889,6.889,6.889,
STL,H14,1,7.478,7.478,7.478,
STL,H2,1,6.314,6.314,6.314,
STL,H4,1,6.600,6.600,6.600,
STL,H6,1,6.600,6.600,6.600,
STL,H7,1,6.926,6.926,6.926,
STL,H8,1,7.111,7.111,7.111,
SXA,H28A,1,3.453,3.453,3.453,
SXA,H28B,1,3.899,3.899,3.899,
SXA,H2A,1,2.439,2.439,2.439,
SXA,H2B,1,2.439,2.439,2.439,
SXA,H2C,1,2.439,2.439,2.439,
SXA,H30A,1,0.942,0.942,0.942,
SXA,H30B,1,0.942,0.942,0.942,
SXA,H30C,1,0.942,0.942,0.942,
SXA,H31A,1,1.068,1.068,1.068,
SXA,H31B,1,1.068,1.068,1.068,
SXA,H31C,1,1.068,1.068,1.068,
SXA,H32A,1,4.119,4.119,4.119,
SXA,H36A,1,8.112,8.112,8.112,
SXA,H37A,1,3.583,3.583,3.583,
SXA,H37B,1,3.583,3.583,3.583,
SXA,H38A,1,2.564,2.564,2.564,
SXA,H38B,1,2.564,2.564,2.564,
SXA,H41A,1,8.294,8.294,8.294,
SXA,H42A,1,3.448,3.448,3.448,
SXA,H42B,1,3.448,3.448,3.448,
SXA,H43A,1,3.085,3.085,3.085,
SXA,H43B,1,3.085,3.085,3.085,
SXD,H1A,1,2.847,2.847,2.847,
SXD,H1B,1,2.847,2.847,2.847,
SXD,H28A,1,3.464,3.464,3.464,
SXD,H28B,1,3.907,3.907,3.907,
SXD,H2A,1,3.025,3.025,3.025,
SXD,H2B,1,3.025,3.025,3.025,
SXD,H30A,1,0.939,0.939,0.939,
SXD,H30B,1,0.939,0.939,0.939,
SXD,H30C,1,0.939,0.939,0.939,
SXD,H31A,1,1.077,1.077,1.077,
SXD,H31B,1,1.077,1.077,1.077,
SXD,H31C,1,1.077,1.077,1.077,
SXD,H32A,1,4.119,4.119,4.119,
SXD,H36A,1,8.112,8.112,8.112,
SXD,H37A,1,3.574,3.574,3.574,
SXD,H37B,1,3.632,3.632,3.632,
SXD,H38A,1,2.592,2.592,2.592,
SXD,H38B,1,2.592,2.592,2.592,
SXD,H41A,1,8.267,8.267,8.267,
SXD,H42A,1,3.469,3.469,3.469,
SXD,H42B,1,3.469,3.469,3.469,
SXD,H43A,1,2.762,2.762,2.762,
SXD,H43B,1,2.762,2.762,2.762,
SXD,H4A,1,3.943,3.943,3.943,
SXD,H4B,1,3.943,3.943,3.943,
SXD,H6A,1,2.358,2.358,2.358,
SXD,H6B,1,2.358,2.358,2.358,
SXD,H6C,1,2.358,2.358,2.358,
SXH,H1A,1,2.66,2.66,2.660,
SXH,H1B,1,2.66,2.66,2.660,
SXH,H28A,2,3.43,3.460,3.445,0.021
SXH,H28B,2,3.76,3.868,3.814,0.076
SXH,H2A,2,2.581,2.70,2.641,0.084
SXH,H2B,2,2.581,2.70,2.641,0.084
SXH,H30A,2,0.91,0.979,0.945,0.049
SXH,H30B,2,0.91,0.979,0.945,0.049
SXH,H30C,2,0.91,0.979,0.945,0.049
SXH,H31A,2,0.94,1.040,0.990,0.071
SXH,H31B,2,0.94,1.040,0.990,0.071
SXH,H31C,2,0.94,1.040,0.990,0.071
SXH,H32A,2,4.03,4.127,4.079,0.069
SXH,H36A,2,8.02,8.110,8.065,0.064
SXH,H37A,2,3.46,3.587,3.524,0.090
SXH,H37B,2,3.54,3.587,3.564,0.033
SXH,H38A,2,2.48,2.566,2.523,0.061
SXH,H38B,2,2.48,2.566,2.523,0.061
SXH,H3A,1,1.597,1.597,1.597,
SXH,H3B,1,1.597,1.597,1.597,
SXH,H41A,2,8.16,8.248,8.204,0.062
SXH,H42A,2,3.28,3.407,3.344,0.090
SXH,H42B,2,3.33,3.407,3.369,0.054
SXH,H43A,2,2.60,3.053,2.827,0.320
SXH,H43B,2,2.60,3.053,2.827,0.320
SXH,H4A,2,1.255,2.21,1.733,0.675
SXH,H4B,2,1.255,2.08,1.668,0.583
SXH,H5A,2,0.91,1.255,1.083,0.244
SXH,H5B,2,0.91,1.255,1.083,0.244
SXH,H6A,2,0.67,0.847,0.759,0.125
SXH,H6B,2,0.73,0.847,0.789,0.083
SXH,H6C,1,0.847,0.847,0.847,
SXH,H7A,1,0.73,0.73,0.730,
SXH,H7B,1,0.83,0.83,0.830,
SXH,H8A,1,0.59,0.59,0.590,
SXH,H8B,1,0.59,0.59,0.590,
SXH,H8C,1,0.59,0.59,0.590,
SXM,H28A,1,3.476,3.476,3.476,
SXM,H28B,1,3.905,3.905,3.905,
SXM,H2A,1,3.264,3.264,3.264,
SXM,H2B,1,3.264,3.264,3.264,
SXM,H30A,1,0.930,0.930,0.930,
SXM,H30B,1,0.930,0.930,0.930,
SXM,H30C,1,0.930,0.930,0.930,
SXM,H31A,1,1.068,1.068,1.068,
SXM,H31B,1,1.068,1.068,1.068,
SXM,H31C,1,1.068,1.068,1.068,
SXM,H32A,1,4.110,4.110,4.110,
SXM,H36A,1,8.140,8.140,8.140,
SXM,H37A,1,3.594,3.594,3.594,
SXM,H37B,1,3.594,3.594,3.594,
SXM,H38A,1,2.574,2.574,2.574,
SXM,H38B,1,2.574,2.574,2.574,
SXM,H41A,1,8.327,8.327,8.327,
SXM,H42A,1,3.461,3.461,3.461,
SXM,H42B,1,3.461,3.461,3.461,
SXM,H43A,1,3.138,3.138,3.138,
SXM,H43B,1,3.138,3.138,3.138,
SXO,H28A,2,3.507,3.72,3.614,0.151
SXO,H28B,2,3.39,3.851,3.621,0.326
SXO,H2A,2,2.46,2.509,2.485,0.035
SXO,H2B,2,2.46,2.509,2.485,0.035
SXO,H30A,2,0.86,1.008,0.934,0.105
SXO,H30B,2,0.86,1.008,0.934,0.105
SXO,H30C,2,0.86,1.008,0.934,0.105
SXO,H31A,2,0.88,1.036,0.958,0.110
SXO,H31B,2,0.88,1.036,0.958,0.110
SXO,H31C,2,0.88,1.036,0.958,0.110
SXO,H32A,2,4.01,4.130,4.070,0.085
SXO,H36A,2,8.03,8.114,8.072,0.059
SXO,H37A,2,3.41,3.628,3.519,0.154
SXO,H37B,2,3.54,3.561,3.551,0.015
SXO,H38A,2,2.45,2.575,2.513,0.088
SXO,H38B,2,2.45,2.575,2.513,0.088
SXO,H3A,2,1.22,1.506,1.363,0.202
SXO,H3B,2,1.22,1.506,1.363,0.202
SXO,H41A,2,8.18,8.268,8.224,0.062
SXO,H42A,2,3.17,3.401,3.286,0.163
SXO,H42B,2,3.21,3.401,3.306,0.135
SXO,H43A,2,2.83,3.040,2.935,0.148
SXO,H43B,2,2.83,3.040,2.935,0.148
SXO,H4A,2,0.75,1.164,0.957,0.293
SXO,H4B,2,0.75,1.164,0.957,0.293
SXO,H5A,2,0.66,1.164,0.912,0.356
SXO,H5B,2,0.66,1.164,0.912,0.356
SXO,H6A,2,0.66,1.164,0.912,0.356
SXO,H6B,2,0.66,1.164,0.912,0.356
SXO,H7A,2,0.91,1.232,1.071,0.228
SXO,H7B,2,0.91,1.232,1.071,0.228
SXO,H8A,2,0.61,0.839,0.725,0.162
SXO,H8B,2,0.61,0.839,0.725,0.162
SXO,H8C,2,0.61,0.839,0.725,0.162
SXV,H1A,1,2.838,2.838,2.838,
SXV,H1B,1,2.838,2.838,2.838,
SXV,H28A,1,3.464,3.464,3.464,
SXV,H28B,1,3.910,3.910,3.910,
SXV,H2A,1,2.963,2.963,2.963,
SXV,H2B,1,2.963,2.963,2.963,
SXV,H30A,1,0.940,0.940,0.940,
SXV,H30B,1,0.940,0.940,0.940,
SXV,H30C,1,0.940,0.940,0.940,
SXV,H31A,1,1.076,1.076,1.076,
SXV,H31B,1,1.076,1.076,1.076,
SXV,H31C,1,1.076,1.076,1.076,
SXV,H32A,1,4.119,4.119,4.119,
SXV,H36A,1,8.113,8.113,8.113,
SXV,H37A,1,3.569,3.569,3.569,
SXV,H37B,1,3.628,3.628,3.628,
SXV,H38A,1,2.591,2.591,2.591,
SXV,H38B,1,2.591,2.591,2.591,
SXV,H41A,1,8.273,8.273,8.273,
SXV,H42A,1,3.467,3.467,3.467,
SXV,H42B,1,3.467,3.467,3.467,
SXV,H43A,1,2.766,2.766,2.766,
SXV,H43B,1,2.766,2.766,2.766,
SXV,H4A,1,2.301,2.301,2.301,
SXV,H4B,1,2.301,2.301,2.301,
SXV,H4C,1,2.301,2.301,2.301,
SYO,H1A,1,2.66,2.66,2.660,
SYO,H1B,1,2.66,2.66,2.660,
SYO,H28A,1,3.43,3.43,3.430,
SYO,H28B,1,3.76,3.76,3.760,
SYO,H2A,1,2.70,2.70,2.700,
SYO,H2B,1,2.70,2.70,2.700,
SYO,H30A,1,0.91,0.91,0.910,
SYO,H30B,1,0.91,0.91,0.910,
SYO,H30C,1,0.91,0.91,0.910,
SYO,H31A,1,0.94,0.94,0.940,
SYO,H31B,1,0.94,0.94,0.940,
SYO,H31C,1,0.94,0.94,0.940,
SYO,H32A,1,4.03,4.03,4.030,
SYO,H36A,1,8.02,8.02,8.020,
SYO,H37A,1,3.46,3.46,3.460,
SYO,H37B,1,3.54,3.54,3.540,
SYO,H38A,1,2.48,2.48,2.480,
SYO,H38B,1,2.48,2.48,2.480,
SYO,H41A,1,8.16,8.16,8.160,
SYO,H42A,1,3.28,3.28,3.280,
SYO,H42B,1,3.33,3.33,3.330,
SYO,H43A,1,2.60,2.60,2.600,
SYO,H43B,1,2.60,2.60,2.600,
SYO,H4A,1,2.21,2.21,2.210,
SYO,H4B,1,2.08,2.08,2.080,
SYO,H5A,1,0.91,0.91,0.910,
SYO,H5B,1,0.91,0.91,0.910,
SYO,H6A,1,0.67,0.67,0.670,
SYO,H6B,1,0.73,0.73,0.730,
SYO,H7A,1,0.73,0.73,0.730,
SYO,H7B,1,0.83,0.83,0.830,
SYO,H8A,1,0.59,0.59,0.590,
SYO,H8B,1,0.59,0.59,0.590,
SYO,H8C,1,0.59,0.59,0.590,
+T,H1',4,5.22,6.24,5.613,0.439
+T,H2',4,0.94,2.64,1.818,0.702
+T,H2'',4,1.84,3.03,2.275,0.560
+T,H3,3,9.97,13.14,11.683,1.601
+T,H3',4,4.72,5.01,4.813,0.133
+T,H4',4,3.84,4.23,3.965,0.179
+T,H6,4,4.05,7.96,5.290,1.803
+T,H7,4,0.75,2.28,1.435,0.636
T23,HA,1,3.647,3.647,3.647,
T23,HB1,1,2.106,2.106,2.106,
T23,HB2,1,1.734,1.734,1.734,
T23,HD1,1,1.695,1.695,1.695,
T23,HE1,1,3.418,3.418,3.418,
T23,HE2,1,2.936,2.936,2.936,
T23,HG1,1,1.869,1.869,1.869,
T23,HG2,1,1.503,1.503,1.503,
T23,HZ1,1,2.620,2.620,2.620,
T23,HZ2,1,2.620,2.620,2.620,
T23,HZ3,1,2.620,2.620,2.620,
T3P,H1',1,6.342,6.342,6.342,
T3P,H2',1,3.090,3.090,3.090,
T3P,H2'',1,2.094,2.094,2.094,
T3P,H3,1,13.29,13.29,13.290,
T3P,H3',1,5.096,5.096,5.096,
T3P,H4',1,4.821,4.821,4.821,
T3P,H5',1,4.100,4.100,4.100,
T3P,H5'',1,3.945,3.945,3.945,
T3P,H51,1,1.295,1.295,1.295,
T3P,H52,1,1.295,1.295,1.295,
T3P,H53,1,1.295,1.295,1.295,
T3P,H6,1,7.403,7.403,7.403,
T3P,P,1,-1.92,-1.92,-1.920,
TAL,C1',1,86.1,86.1,86.100,
TAL,C1A,1,63.4,63.4,63.400,
TAL,C3',1,74.8,74.8,74.800,
TAL,C3A,1,124.4,124.4,124.400,
TAL,C6,1,134.9,134.9,134.900,
TAL,C7A,1,51.8,51.8,51.800,
TAL,H1',1,5.76,5.76,5.760,
TAL,H1A,1,4.75,4.75,4.750,
TAL,H1B,1,5.12,5.12,5.120,
TAL,H2',1,1.94,1.94,1.940,
TAL,H2'',1,2.77,2.77,2.770,
TAL,H3,1,13.95,13.95,13.950,
TAL,H3',1,4.79,4.79,4.790,
TAL,H3A,1,8.32,8.32,8.320,
TAL,H4',1,4.17,4.17,4.170,
TAL,H6,1,7.00,7.00,7.000,
TAL,H7,1,1.63,1.63,1.630,
TAL,H7A,1,4.68,4.68,4.680,
TAL,H7B,1,5.00,5.00,5.000,
T-c,H1',2,5.30,5.59,5.445,0.205
T-c,H2',2,1.91,2.02,1.965,0.078
T-c,H2'',2,2.02,2.59,2.305,0.403
T-c,H3,2,11.87,12.93,12.400,0.750
T-c,H3',2,4.75,4.93,4.840,0.127
T-c,H4',2,3.91,4.23,4.070,0.226
T-c,H6,2,4.11,4.46,4.285,0.247
T-c,H7,2,0.33,1.44,0.885,0.785
T-c,P,2,-4.53,-2.54,-3.535,1.407
THR_AC,H,1,8.201,8.201,8.201,
THR_AC,H21,1,2.079,2.079,2.079,
THR_AC,HA,1,4.340,4.340,4.340,
THR_AC,HB,1,4.172,4.172,4.172,
THR_AC,HG21,1,1.176,1.176,1.176,
THR_AC,HG22,1,1.176,1.176,1.176,
THR_AC,HG23,1,1.176,1.176,1.176,
THY,H1',1,6.152,6.152,6.152,
THY,H2',2,2.115,2.226,2.171,0.078
THY,H2'',2,2.468,2.528,2.498,0.042
THY,H3,2,13.445,13.883,13.664,0.310
THY,H3',1,4.888,4.888,4.888,
THY,H6,2,7.248,7.542,7.395,0.208
THY,H71,2,1.248,1.755,1.502,0.359
THY,H72,2,1.248,1.755,1.502,0.359
THY,H73,2,1.248,1.755,1.502,0.359
TMQ,H,1,15.47,15.47,15.470,
TMQ,H2',1,5.19,5.19,5.190,
TMQ,H3',1,3.37,3.37,3.370,
TMQ,H4',1,3.78,3.78,3.780,
TMQ,H5,1,2.65,2.65,2.650,
TMQ,H5',1,3.96,3.96,3.960,
TMQ,H6',1,6.37,6.37,6.370,
TMQ,H7,1,7.38,7.38,7.380,
TMQ,H8,1,7.06,7.06,7.060,
TMQ,H91,1,4.11,4.11,4.110,
TMQ,H92,1,4.48,4.48,4.480,
TMQ,HN10,1,5.99,5.99,5.990,
TMQ,HN21,1,9.53,9.53,9.530,
TMQ,HN22,1,5.76,5.76,5.760,
TMQ,HN41,1,9.52,9.52,9.520,
TMQ,HN42,1,7.88,7.88,7.880,
TOP,1H14,1,3.680,3.680,3.680,
TOP,1H20,1,3.533,3.533,3.533,
TOP,1H9,1,3.055,3.055,3.055,
TOP,1HN4,1,10.490,10.490,10.490,
TOP,1HN7,1,9.160,9.160,9.160,
TOP,2H14,1,3.680,3.680,3.680,
TOP,2H20,1,3.533,3.533,3.533,
TOP,2H9,1,3.463,3.463,3.463,
TOP,2HN4,1,5.750,5.750,5.750,
TOP,2HN7,1,7.100,7.100,7.100,
TOP,3H14,1,3.680,3.680,3.680,
TOP,3H20,1,3.533,3.533,3.533,
TOP,AH1*,1,7.15,7.15,7.150,
TOP,AH2,1,7.99,7.99,7.990,
TOP,AH2*,1,4.064,4.064,4.064,
TOP,AH3*,1,4.143,4.143,4.143,
TOP,AH4*,1,4.577,4.577,4.577,
TOP,AH51,1,4.405,4.405,4.405,
TOP,AH52,1,4.65,4.65,4.650,
TOP,AH61,1,9.403,9.403,9.403,
TOP,AH8,1,8.302,8.302,8.302,
TOP,H1,1,6.253,6.253,6.253,
TOP,H11,1,6.545,6.545,6.545,
TOP,H2,1,14.250,14.250,14.250,
TOP,H21,1,4.972,4.972,4.972,
TOP,NH1*,1,4.719,4.719,4.719,
TOP,NH2,1,7.514,7.514,7.514,
TOP,NH3*,1,3.896,3.896,3.896,
TOP,NH4*,1,4.082,4.082,4.082,
TOP,NH5,1,5.67,5.67,5.670,
TOP,NH51,1,4.075,4.075,4.075,
TOP,NH52,1,3.132,3.132,3.132,
TOP,NH6,1,6.468,6.468,6.468,
TOP,NH71,1,7.198,7.198,7.198,
TOP,NH72,1,8.52,8.52,8.520,
TPL,CA,1,56.2,56.2,56.200,
TPL,CB,1,29.5,29.5,29.500,
TPL,CD1,1,126.0,126.0,126.000,
TPL,CD2,1,130.5,130.5,130.500,
TPL,CE2,1,139.1,139.1,139.100,
TPL,CE3,1,120.5,120.5,120.500,
TPL,CG,1,113.7,113.7,113.700,
TPL,CH2,1,123.7,123.7,123.700,
TPL,CZ2,1,114.4,114.4,114.400,
TPL,CZ3,1,121.1,121.1,121.100,
TPL,H,1,7.57,7.57,7.570,
TPL,H1,1,3.69,3.69,3.690,
TPL,H2,1,3.69,3.69,3.690,
TPL,HA,1,4.24,4.24,4.240,
TPL,HB2,1,2.94,2.94,2.940,
TPL,HB3,1,2.83,2.83,2.830,
TPL,HD1,1,7.26,7.26,7.260,
TPL,HE1,1,10.47,10.47,10.470,
TPL,HE3,1,7.44,7.44,7.440,
TPL,HH2,1,7.04,7.04,7.040,
TPL,HZ2,1,7.43,7.43,7.430,
TPL,HZ3,1,6.93,6.93,6.930,
TPL_2,C1,2,29.212,64.601,46.907,25.024
TPL_2,C4,1,28.608,28.608,28.608,
TPL_2,C5,3,18.898,20.656,19.497,1.004
TPL_2,H11,2,2.097,4.328,3.213,1.578
TPL_2,H12,2,1.988,4.243,3.116,1.595
TPL_2,H2,3,5.009,5.654,5.242,0.358
TPL_2,H41,3,1.591,1.891,1.691,0.173
TPL_2,H42,2,1.538,1.591,1.565,0.037
TPL_2,H51,3,1.517,1.606,1.553,0.047
TPL_2,H52,3,1.517,1.606,1.553,0.047
TPL_2,H53,3,1.517,1.606,1.553,0.047
TPLi,H11,3,2.030,4.294,2.790,1.303
TPLi,H12,3,1.961,4.234,2.722,1.309
TPLi,H2,3,5.074,5.276,5.151,0.109
TPLi,H41,2,1.584,1.650,1.617,0.047
TPLi,H42,2,1.570,1.584,1.577,0.010
TPLi,H51,1,1.227,1.227,1.227,
TPLi,H52,1,1.227,1.227,1.227,
TPLi,H53,1,1.227,1.227,1.227,
TPO,C,2,173.451,173.490,173.471,0.028
TPO,CA,6,59.907,63.630,61.315,1.732
TPO,CB,6,71.186,73.21,72.131,0.687
TPO,CG2,2,20.504,21.747,21.126,0.879
TPO,H,10,8.183,9.837,8.963,0.607
TPO,HA,5,4.14,5.028,4.471,0.352
TPO,HB,5,3.906,4.49,4.224,0.263
TPO,HG2,1,1.403,1.403,1.403,
TPO,HG21,4,0.812,1.418,1.225,0.278
TPO,HG22,4,0.812,1.418,1.225,0.278
TPO,HG23,4,0.812,1.418,1.225,0.278
TPO,N,6,119.848,124.590,123.380,1.861
TRP_AC,H,1,8.237,8.237,8.237,
TRP_AC,HA,1,4.426,4.426,4.426,
TRP_AC,HB2,1,3.350,3.350,3.350,
TRP_AC,HB3,1,3.214,3.214,3.214,
TRP_AC,HD1,1,7.310,7.310,7.310,
TRP_AC,HE1,1,10.175,10.175,10.175,
TRP_AC,HE3,1,7.453,7.453,7.453,
TRP_AC,HH2,1,7.172,7.172,7.172,
TRP_AC,HZ2,1,7.438,7.438,7.438,
TRP_AC,HZ3,1,7.080,7.080,7.080,
TRR,H1,1,14.850,14.850,14.850,
TRR,H12,1,5.886,5.886,5.886,
TRR,H16,1,5.886,5.886,5.886,
TRR,H171,1,3.899,3.899,3.899,
TRR,H172,1,3.899,3.899,3.899,
TRR,H173,1,3.899,3.899,3.899,
TRR,H181,1,3.849,3.849,3.849,
TRR,H182,1,3.849,3.849,3.849,
TRR,H183,1,3.849,3.849,3.849,
TRR,H191,1,3.448,3.448,3.448,
TRR,H192,1,3.448,3.448,3.448,
TRR,H193,1,3.448,3.448,3.448,
TRR,H21,1,10.460,10.460,10.460,
TRR,H22,1,5.900,5.900,5.900,
TRR,H41,1,9.180,9.180,9.180,
TRR,H42,1,7.180,7.180,7.180,
TRR,H6,1,6.520,6.520,6.520,
TRR,H71,1,3.220,3.220,3.220,
TRR,H72,1,3.740,3.740,3.740,
TS9,C,4,168.7,169.7,169.100,0.455
TS9,CA,4,56.0,57.6,56.475,0.754
TS9,CB,4,79.2,80.3,80.025,0.550
TS9,CD1,4,18.9,19.3,19.050,0.191
TS9,CG1,4,70.4,72.0,70.850,0.772
TS9,CG2,4,20.4,22.8,21.100,1.149
TS9,H,4,7.63,8.08,7.863,0.251
TS9,HA,4,5.60,5.89,5.765,0.121
TS9,HD11,4,1.28,1.38,1.335,0.041
TS9,HD12,4,1.28,1.38,1.335,0.041
TS9,HD13,4,1.28,1.38,1.335,0.041
TS9,HG1,4,3.83,3.90,3.860,0.029
TS9,HG21,4,1.17,1.24,1.210,0.029
TS9,HG22,4,1.17,1.24,1.210,0.029
TS9,HG23,4,1.17,1.24,1.210,0.029
TS9,N,4,116.9,121.2,119.250,1.771
TSA,H2,1,6.49,6.49,6.490,
TSA,H3,1,5.69,5.69,5.690,
TSA,H4,1,4.37,4.37,4.370,
TSA,H5,1,4.30,4.30,4.300,
TSA,H61,1,1.74,1.74,1.740,
TSA,H62,1,1.93,1.93,1.930,
TSA,H8,1,4.00,4.00,4.000,
TSA,H91,1,1.82,1.82,1.820,
TSA,H92,1,2.41,2.41,2.410,
TSA,HO5,1,6.33,6.33,6.330,
TUT,HA,1,4.149,4.149,4.149,
TUT,HB1,1,2.930,2.930,2.930,
TUT,HB2,1,2.687,2.687,2.687,
TUT,HE1,1,7.099,7.099,7.099,
TUT,HE2,1,6.720,6.720,6.720,
TUT,HI1,1,2.375,2.375,2.375,
TUT,HM1,1,1.082,1.082,1.082,
TUT,HQ1,1,1.588,1.588,1.588,
TUT,HQ2,1,1.932,1.932,1.932,
TUV,HA,1,4.343,4.343,4.343,
TUV,HB,1,1.853,1.853,1.853,
TUV,HB2,1,8.069,8.069,8.069,
TUV,HD11,1,5.337,5.337,5.337,
TUV,HD12,1,6.130,6.130,6.130,
TUV,HD21,1,2.686,2.686,2.686,
TUV,HD22,1,2.603,2.603,2.603,
TUV,HE2,1,5.823,5.823,5.823,
TUV,HG11,1,0.709,0.709,0.709,
TUV,HG12,1,0.709,0.709,0.709,
TUV,HG13,1,0.709,0.709,0.709,
TUV,HG21,1,1.027,1.027,1.027,
TUV,HG22,1,1.027,1.027,1.027,
TUV,HG23,1,1.027,1.027,1.027,
TUV,HK11,1,2.089,2.089,2.089,
TUV,HK12,1,2.006,2.006,2.006,
TUV,HL1,1,1.732,1.732,1.732,
TUV,HL21,1,2.168,2.168,2.168,
TUV,HL22,1,2.168,2.168,2.168,
TUV,HL23,1,2.168,2.168,2.168,
TUV,HM1,1,0.682,0.682,0.682,
TUV,HM2,1,0.682,0.682,0.682,
TUV,HM3,1,0.682,0.682,0.682,
TUV,HN1,1,0.715,0.715,0.715,
TUV,HN2,1,0.715,0.715,0.715,
TUV,HN3,1,0.715,0.715,0.715,
TUX,C1G,1,71.67,71.67,71.670,
TUX,C2G,1,41.14,41.14,41.140,
TUX,C3G,1,80.20,80.20,80.200,
TUX,C4G,1,71.48,71.48,71.480,
TUX,C5G,1,83.75,83.75,83.750,
TUX,C6G,1,64.90,64.90,64.900,
TUX,H1G1,1,4.07,4.07,4.070,
TUX,H2A2,1,2.19,2.19,2.190,
TUX,H2A3,1,2.19,2.19,2.190,
TUX,H2G,1,2.16,2.16,2.160,
TUX,H2G2,1,3.30,3.30,3.300,
TUX,H3A2,1,1.43,1.43,1.430,
TUX,H3A3,1,1.43,1.43,1.430,
TUX,H3G,1,4.84,4.84,4.840,
TUX,H42,1,1.30,1.30,1.300,
TUX,H4A3,1,1.30,1.30,1.300,
TUX,H4G,1,3.25,3.25,3.250,
TUX,H5A2,1,1.18,1.18,1.180,
TUX,H5A3,1,1.18,1.18,1.180,
TUX,H5G,1,3.40,3.40,3.400,
TUX,H6A2,1,1.10,1.10,1.100,
TUX,H6A3,1,1.10,1.10,1.100,
TUX,H6G1,1,4.09,4.09,4.090,
TUX,H6G2,1,3.44,3.44,3.440,
TUX,H7A2,1,1.10,1.10,1.100,
TUX,H7A3,1,1.10,1.10,1.100,
TUX,H8A2,1,1.10,1.10,1.100,
TUX,H8A3,1,1.10,1.10,1.100,
TUX,H9A2,1,1.10,1.10,1.100,
TUX,H9A3,1,1.10,1.10,1.100,
TUX,HAA2,1,1.10,1.10,1.100,
TUX,HAA3,1,1.10,1.10,1.100,
TUX,HBA2,1,1.10,1.10,1.100,
TUX,HBA3,1,1.10,1.10,1.100,
TUX,HCA2,1,0.88,0.88,0.880,
TUX,HCA3,1,0.88,0.88,0.880,
TUX,HDA2,1,1.10,1.10,1.100,
TUX,HDA3,1,1.10,1.10,1.100,
TUX,HEA1,1,0.64,0.64,0.640,
TUX,HEA2,1,0.64,0.64,0.640,
TUX,HEA3,1,0.64,0.64,0.640,
TUX,HZH2,1,2.41,2.41,2.410,
TUX,HZH3,1,2.76,2.76,2.760,
TYC,H,2,7.60,8,7.800,0.283
TYC,HA,3,4.46,4.61,4.547,0.078
TYC,HB1,2,3.09,3.14,3.115,0.035
TYC,HB2,3,2.74,2.92,2.827,0.090
TYC,HB3,1,3.12,3.12,3.120,
TYC,HD1,3,7.13,7.15,7.140,0.010
TYC,HD2,3,7.13,7.15,7.140,0.010
TYC,HE1,3,6.70,6.85,6.783,0.076
TYC,HE2,3,6.70,6.85,6.783,0.076
TYC,HH,1,9.32,9.32,9.320,
TYC,HT21,2,7.42,7.49,7.455,0.049
TYC,HT22,2,7.42,8.03,7.725,0.431
TYR_AC,H,1,7.47,7.47,7.470,
TYR_AC,H21,1,2.05,2.05,2.050,
TYR_AC,H22,1,2.05,2.05,2.050,
TYR_AC,H23,1,2.05,2.05,2.050,
TYR_AC,HA,1,4.32,4.32,4.320,
TYR_AC,HB2,1,2.96,2.96,2.960,
TYR_AC,HB3,1,2.96,2.96,2.960,
TYR_AC,HD1,1,7.09,7.09,7.090,
TYR_AC,HD2,1,7.09,7.09,7.090,
TYR_AC,HE1,1,6.85,6.85,6.850,
TYR_AC,HE2,1,6.85,6.85,6.850,
TYR_NH2,CA,1,57.742,57.742,57.742,
TYR_NH2,CB,1,38.871,38.871,38.871,
TYR_NH2,H,1,8.172,8.172,8.172,
TYR_NH2,HA,1,4.459,4.459,4.459,
TYR_NH2,N,1,123.724,123.724,123.724,
TYS,C,8,176.058,176.081,176.064,0.011
TYS,CA,8,58.165,58.793,58.573,0.258
TYS,CB,8,39.311,39.925,39.537,0.271
TYS,CD1,8,133.085,133.603,133.344,0.196
TYS,CE1,8,124.281,124.799,124.540,0.196
TYS,H,13,8.046,8.965,8.210,0.233
TYS,HA,13,4.463,4.791,4.639,0.096
TYS,HB2,13,2.944,3.452,3.079,0.143
TYS,HB3,13,2.763,3.219,3.111,0.133
TYS,HD1,13,6.617,7.827,7.237,0.254
TYS,HD2,13,6.617,7.827,7.237,0.254
TYS,HE1,13,6.900,7.463,7.242,0.123
TYS,HE2,13,6.900,7.463,7.242,0.123
TYS,N,8,120.283,123.118,120.992,1.312
TYU,H1',1,5.912,5.912,5.912,
TYU,H2',1,4.291,4.291,4.291,
TYU,H3',1,4.279,4.279,4.279,
TYU,H4',1,4.269,4.269,4.269,
TYU,H5,1,5.610,5.610,5.610,
TYU,H5',1,3.634,3.634,3.634,
TYU,H5'',1,3.624,3.624,3.624,
TYU,H6,1,7.669,7.669,7.669,
TYU,HA,1,4.652,4.652,4.652,
TYU,HB2,1,3.066,3.066,3.066,
TYU,HB3,1,2.972,2.972,2.972,
TYU,HD1,1,7.139,7.139,7.139,
TYU,HD2,1,7.134,7.134,7.134,
TYU,HE1,1,7.064,7.064,7.064,
TYU,HE2,1,7.014,7.014,7.014,
TYU,HN,1,8.533,8.533,8.533,
TYU,HO2',1,6.680,6.680,6.680,
UAR,H1',2,5.712,5.851,5.782,0.098
UAR,H2',2,4.409,4.437,4.423,0.020
UAR,H3,2,13.839,14.029,13.934,0.134
UAR,H4',2,4.021,4.143,4.082,0.086
UAR,H5,2,5.123,5.419,5.271,0.209
UAR,H6,2,7.171,7.321,7.246,0.106
UDP,C1',2,91.4,91.4,91.400,0.000
UDP,C2',2,76.2,76.2,76.200,0.000
UDP,C3',2,72.5,72.5,72.500,0.000
UDP,C4',2,86.0,86.0,86.000,0.000
UDP,C5,2,105.5,105.5,105.500,0.000
UDP,C5',2,67.8,67.8,67.800,0.000
UDP,C6,2,144.2,144.2,144.200,0.000
UDP,H1',2,5.98,5.98,5.980,0.000
UDP,H2',2,4.37,4.37,4.370,0.000
UDP,H3',2,4.36,4.36,4.360,0.000
UDP,H4',2,4.28,4.28,4.280,0.000
UDP,H5,2,5.97,5.97,5.970,0.000
UDP,H5',2,4.19,4.19,4.190,0.000
UDP,H5'',2,4.19,4.19,4.190,0.000
UDP,H6,2,7.96,7.96,7.960,0.000
UQ8,C1,1,135.534,135.534,135.534,
UQ8,C10,1,20.609,20.609,20.609,
UQ8,C11,1,43.400,43.400,43.400,
UQ8,C12,1,30.300,30.300,30.300,
UQ8,C15,1,20.700,20.700,20.700,
UQ8,C16,1,43.000,43.000,43.000,
UQ8,C17,1,29.800,29.800,29.800,
UQ8,C1M,1,15.859,15.859,15.859,
UQ8,C2,1,154.709,154.709,154.709,
UQ8,C20,1,20.200,20.200,20.200,
UQ8,C21,1,42.600,42.600,42.600,
UQ8,C22,1,29.300,29.300,29.300,
UQ8,C25,1,19.700,19.700,19.700,
UQ8,C26,1,42.200,42.200,42.200,
UQ8,C27,1,28.800,28.800,28.800,
UQ8,C3,1,142.410,142.410,142.410,
UQ8,C30,1,19.200,19.200,19.200,
UQ8,C31,1,41.800,41.800,41.800,
UQ8,C32,1,28.300,28.300,28.300,
UQ8,C35,1,18.700,18.700,18.700,
UQ8,C36,1,41.400,41.400,41.400,
UQ8,C37,1,27.800,27.800,27.800,
UQ8,C38,1,124.750,124.750,124.750,
UQ8,C39,1,136.254,136.254,136.254,
UQ8,C3M,1,63.804,63.804,63.804,
UQ8,C4,1,142.410,142.410,142.410,
UQ8,C40,1,18.200,18.200,18.200,
UQ8,C41,1,41.517,41.517,41.517,
UQ8,C42,1,28.260,28.260,28.260,
UQ8,C43,1,126.157,126.157,126.157,
UQ8,C44,1,135.212,135.212,135.212,
UQ8,C45,1,17.920,17.920,17.920,
UQ8,C46,1,28.177,28.177,28.177,
UQ8,C4M,1,63.804,63.804,63.804,
UQ8,C5,1,154.709,154.709,154.709,
UQ8,C6,1,127.427,127.427,127.427,
UQ8,C7,1,26.580,26.580,26.580,
UQ8,C8,1,123.680,123.680,123.680,
UQ8,C9,1,140.100,140.100,140.100,
UVR,BT,1,2.125,2.125,2.125,
UVR,H,4,7.528,8.355,7.971,0.399
UVR,HA,11,3.713,5.674,4.580,0.668
UVR,HB,1,2.34,2.34,2.340,
UVR,HB1,2,1.632,1.885,1.759,0.179
UVR,HB2,8,1.316,2.872,1.759,0.477
UVR,HB3,8,1.316,2.872,1.759,0.477
UVR,HD1,1,7.059,7.059,7.059,
UVR,HD11,1,0.807,0.807,0.807,
UVR,HD12,1,0.807,0.807,0.807,
UVR,HD13,1,0.807,0.807,0.807,
UVR,HD2,2,0.931,1.202,1.067,0.192
UVR,HD21,1,0.894,0.894,0.894,
UVR,HD22,1,0.894,0.894,0.894,
UVR,HD23,1,0.894,0.894,0.894,
UVR,HD3,2,0.931,1.202,1.067,0.192
UVR,HE1,1,10.869,10.869,10.869,
UVR,HE2,2,1.107,1.412,1.260,0.216
UVR,HE3,3,1.107,7.574,3.364,3.649
UVR,HF2,1,2.359,2.359,2.359,
UVR,HF3,1,2.359,2.359,2.359,
UVR,HG,2,1.57,1.594,1.582,0.017
UVR,HG2,2,1.118,1.189,1.154,0.050
UVR,HG3,2,1.118,1.189,1.154,0.050
UVR,HN,4,7.475,8.661,8.157,0.566
UVR,HT,1,7.84,7.84,7.840,
UVR,HT4,1,7.582,7.582,7.582,
UVR,HT5,1,7.691,7.691,7.691,
UVR,HY2,1,2.39,2.39,2.390,
UVR,HY3,1,2.39,2.39,2.390,
UVR,HZ1,1,0.895,0.895,0.895,
UVR,HZ2,2,0.895,7.311,4.103,4.537
UVR,HZ3,1,0.895,0.895,0.895,
WW7,1H1,6,1.11,2.88,1.782,0.825
WW7,2H1,6,1.11,2.88,1.782,0.825
WW7,H2,1,8.14,8.14,8.140,
WW7,H3,1,7.39,7.39,7.390,
WW7,H4,1,8.20,8.20,8.200,
WW7,H6,1,7.41,7.41,7.410,
WW7,H7,1,7.41,7.41,7.410,
WW7,H8,1,8.58,8.58,8.580,
X,C1,1,80.767,80.767,80.767,
X,C2,1,56.209,56.209,56.209,
X,C3,1,77.867,77.867,77.867,
X,C4,1,59.698,59.698,59.698,
X,C5,1,75.838,75.838,75.838,
X,C6,1,19.506,19.506,19.506,
X,C8,1,25.128,25.128,25.128,
X,C9,1,24.944,24.944,24.944,
X,H1,1,5.027,5.027,5.027,
X,H2,1,3.844,3.844,3.844,
X,H3,1,3.828,3.828,3.828,
X,H4,1,3.740,3.740,3.740,
X,H5,1,3.463,3.463,3.463,
X,H6,1,1.034,1.034,1.034,
X,H8,1,1.960,1.960,1.960,
X,H9,1,1.891,1.891,1.891,
X,HA1,1,4.294,4.294,4.294,
X,HA2,2,3.996,4.294,4.145,0.211
X,HA3,1,3.973,3.973,3.973,
X,HB2,2,3.431,3.603,3.517,0.122
X,HB3,2,3.077,3.431,3.254,0.250
X,HD2,2,1.575,1.678,1.627,0.073
X,HD3,2,1.575,1.678,1.627,0.073
X,HE2,2,2.971,3.011,2.991,0.028
X,HE3,2,2.971,3.011,2.991,0.028
X,HG2,2,1.574,1.684,1.629,0.078
X,HG3,2,1.574,1.684,1.629,0.078
X,HN2,1,8.207,8.207,8.207,
X,HN4,1,8.204,8.204,8.204,
ZNH,HAB,1,7.8800,7.8800,7.880,
ZNH,HAC,1,8.4900,8.4900,8.490,
ZNH,HBC1,1,6.0000,6.0000,6.000,
ZNH,HHA,1,10.0000,10.0000,10.000,
ZNH,HHC,1,9.7800,9.7800,9.780,
ZNH,HHD,1,9.7700,9.7700,9.770,
ZNH,HMC1,1,2.9600,2.9600,2.960,
ZNH,HMC3,1,2.9600,2.9600,2.960,
ZNH,HMD1,1,3.1100,3.1100,3.110,
ZNH,HMD2,1,3.1100,3.1100,3.110,
ZNH,HMD3,1,3.1100,3.1100,3.110,