For BMRB entry 18976:
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For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.421 4.421 4.647 -0.226
RESID 2 (L): C 177.129 177.129 175.779 1.350
RESID 2 (L): CA 55.122 55.122 55.123 -0.001
RESID 2 (L): CB 42.453 42.453 42.468 -0.015
RESID 2 (L): H 8.641 8.641 8.801 -0.160
RESID 3 (M): N 120.143 120.143 119.797 0.346
RESID 3 (M): HA 4.451 4.451 4.458 -0.007
RESID 3 (M): C 176.835 176.835 177.256 -0.421
RESID 3 (M): CA 55.160 55.160 56.390 -1.230
RESID 3 (M): CB 32.584 32.584 33.868 -1.284
RESID 3 (M): H 8.396 8.396 8.210 0.186
RESID 4 (A): N 123.344 123.344 121.425 1.919
RESID 4 (A): HA 4.060 4.060 3.885 0.175
RESID 4 (A): C 177.922 177.922 177.772 0.150
RESID 4 (A): CA 53.550 53.550 54.229 -0.679
RESID 4 (A): CB 18.556 18.556 18.015 0.541
RESID 4 (A): H 8.396 8.396 8.320 0.076
RESID 5 (D): N 116.052 116.052 115.829 0.223
RESID 5 (D): HA 4.509 4.509 4.469 0.040
RESID 5 (D): C 176.366 176.366 177.462 -1.096
RESID 5 (D): CA 54.623 54.623 55.674 -1.051
RESID 5 (D): CB 40.263 40.263 40.947 -0.684
RESID 5 (D): H 8.114 8.114 8.079 0.035
RESID 6 (Q): N 117.717 117.717 117.402 0.315
RESID 6 (Q): HA 4.377 4.377 4.163 0.214
RESID 6 (Q): C 175.842 175.842 176.109 -0.267
RESID 6 (Q): CA 55.311 55.311 56.590 -1.279
RESID 6 (Q): CB 29.590 29.590 29.063 0.527
RESID 6 (Q): H 7.935 7.935 8.321 -0.386
RESID 7 (L): N 121.086 121.086 118.271 2.815
RESID 7 (L): HA 4.676 4.676 4.460 0.216
RESID 7 (L): C 177.496 177.496 175.485 2.011
RESID 7 (L): CA 54.065 54.065 53.028 1.037
RESID 7 (L): CB 43.268 43.268 43.774 -0.506
RESID 7 (L): H 7.713 7.713 7.111 0.602
RESID 8 (T): N 112.688 112.688 108.865 3.823
RESID 8 (T): HA 4.475 4.475 4.481 -0.006
RESID 8 (T): C 175.511 175.511 175.577 -0.066
RESID 8 (T): CA 60.256 60.256 59.944 0.312
RESID 8 (T): CB 71.019 71.019 70.830 0.189
RESID 8 (T): H 8.800 8.800 7.932 0.868
RESID 9 (E): N 120.380 120.380 121.085 -0.705
RESID 9 (E): HA 3.980 3.980 4.109 -0.129
RESID 9 (E): C 179.492 179.492 179.130 0.362
RESID 9 (E): CA 59.926 59.926 59.908 0.018
RESID 9 (E): CB 28.925 28.925 29.032 -0.107
RESID 9 (E): H 9.040 9.040 8.891 0.149
RESID 10 (E): N 119.361 119.361 118.800 0.561
RESID 10 (E): HA 4.074 4.074 4.039 0.035
RESID 10 (E): C 179.185 179.185 179.152 0.033
RESID 10 (E): CA 59.767 59.767 59.472 0.295
RESID 10 (E): CB 28.796 28.796 29.085 -0.289
RESID 10 (E): H 8.729 8.729 8.856 -0.127
RESID 11 (Q): N 120.302 120.302 118.416 1.886
RESID 11 (Q): HA 3.868 3.868 4.535 -0.667
RESID 11 (Q): C 178.318 178.318 178.760 -0.442
RESID 11 (Q): CA 58.384 58.384 58.195 0.189
RESID 11 (Q): CB 28.885 28.885 29.418 -0.533
RESID 11 (Q): H 7.747 7.747 7.381 0.366
RESID 12 (I): N 119.533 119.533 120.464 -0.931
RESID 12 (I): HA 3.718 3.718 3.660 0.058
RESID 12 (I): C 177.731 177.731 177.668 0.063
RESID 12 (I): CA 65.959 65.959 64.801 1.158
RESID 12 (I): CB 37.511 37.511 37.687 -0.176
RESID 12 (I): H 8.456 8.456 8.323 0.133
RESID 13 (A): N 121.161 121.161 123.079 -1.918
RESID 13 (A): HA 4.139 4.139 4.001 0.138
RESID 13 (A): C 181.019 181.019 179.500 1.519
RESID 13 (A): CA 55.123 55.123 55.600 -0.477
RESID 13 (A): CB 17.504 17.504 18.107 -0.603
RESID 13 (A): H 8.018 8.018 8.047 -0.029
RESID 14 (E): N 119.619 119.619 119.104 0.515
RESID 14 (E): HA 4.164 4.164 4.126 0.038
RESID 14 (E): C 180.534 180.534 179.609 0.925
RESID 14 (E): CA 59.124 59.124 59.129 -0.005
RESID 14 (E): CB 28.853 28.853 29.591 -0.738
RESID 14 (E): H 7.792 7.792 7.831 -0.039
RESID 15 (F): N 120.089 120.089 119.005 1.084
RESID 15 (F): HA 5.064 5.064 4.590 0.474
RESID 15 (F): C 178.700 178.700 177.787 0.913
RESID 15 (F): CA 58.857 58.857 60.506 -1.649
RESID 15 (F): CB 37.476 37.476 39.018 -1.542
RESID 15 (F): H 8.587 8.587 8.624 -0.037
RESID 16 (K): N 123.715 123.715 120.104 3.611
RESID 16 (K): HA 4.045 4.045 4.274 -0.229
RESID 16 (K): C 179.327 179.327 179.075 0.252
RESID 16 (K): CA 59.870 59.870 59.586 0.284
RESID 16 (K): CB 31.573 31.573 31.959 -0.386
RESID 16 (K): H 9.256 9.256 8.412 0.844
RESID 17 (E): N 120.262 120.262 121.071 -0.809
RESID 17 (E): HA 4.156 4.156 4.186 -0.030
RESID 17 (E): C 179.456 179.456 178.879 0.577
RESID 17 (E): CA 59.007 59.007 58.947 0.060
RESID 17 (E): CB 28.809 28.809 29.326 -0.517
RESID 17 (E): H 7.774 7.774 8.055 -0.281
RESID 18 (A): N 122.590 122.590 121.098 1.492
RESID 18 (A): HA 4.315 4.315 4.274 0.041
RESID 18 (A): C 179.060 179.060 179.113 -0.053
RESID 18 (A): CA 54.829 54.829 54.606 0.223
RESID 18 (A): CB 17.798 17.798 18.573 -0.775
RESID 18 (A): H 8.001 8.001 8.035 -0.034
RESID 19 (F): N 119.363 119.363 118.287 1.076
RESID 19 (F): HA 3.234 3.234 3.858 -0.624
RESID 19 (F): C 177.290 177.290 176.762 0.528
RESID 19 (F): CA 61.757 61.757 60.003 1.754
RESID 19 (F): CB 39.138 39.138 40.177 -1.039
RESID 19 (F): H 8.859 8.859 7.833 1.026
RESID 20 (S): N 112.556 112.556 116.503 -3.947
RESID 20 (S): HA 4.142 4.142 4.283 -0.141
RESID 20 (S): C 174.955 174.955 176.296 -1.341
RESID 20 (S): CA 61.007 61.007 61.844 -0.838
RESID 20 (S): CB 62.960 62.960 63.516 -0.556
RESID 20 (S): H 7.934 7.934 7.961 -0.027
RESID 21 (L): N 120.816 120.816 117.404 3.412
RESID 21 (L): HA 4.016 4.016 4.330 -0.314
RESID 21 (L): C 178.010 178.010 177.736 0.274
RESID 21 (L): CA 56.795 56.795 56.663 0.132
RESID 21 (L): CB 41.132 41.132 42.234 -1.102
RESID 21 (L): H 7.434 7.434 7.474 -0.040
RESID 22 (F): N 115.049 115.049 118.736 -3.687
RESID 22 (F): HA 4.244 4.244 4.249 -0.005
RESID 22 (F): C 176.762 176.762 175.889 0.873
RESID 22 (F): CA 59.020 59.020 59.518 -0.498
RESID 22 (F): CB 40.730 40.730 39.637 1.093
RESID 22 (F): H 7.326 7.326 7.452 -0.126
RESID 23 (D): N 117.496 117.496 118.319 -0.823
RESID 23 (D): HA 4.551 4.551 4.728 -0.177
RESID 23 (D): C 177.167 177.167 176.433 0.734
RESID 23 (D): CA 52.041 52.041 53.726 -1.685
RESID 23 (D): CB 38.598 38.598 40.409 -1.811
RESID 23 (D): H 7.851 7.851 7.738 0.113
RESID 24 (K): N 124.470 124.470 125.733 -1.263
RESID 24 (K): HA 3.984 3.984 4.008 -0.024
RESID 24 (K): C 178.127 178.127 177.769 0.358
RESID 24 (K): CA 58.158 58.158 58.420 -0.262
RESID 24 (K): CB 32.383 32.383 32.390 -0.007
RESID 24 (K): H 7.687 7.687 7.968 -0.281
RESID 25 (D): N 113.822 113.822 117.842 -4.020
RESID 25 (D): HA 4.606 4.606 4.487 0.119
RESID 25 (D): C 177.687 177.687 177.542 0.145
RESID 25 (D): CA 52.459 52.459 54.311 -1.852
RESID 25 (D): CB 39.191 39.191 40.037 -0.846
RESID 25 (D): H 8.067 8.067 7.922 0.145
RESID 26 (G): N 109.208 109.208 108.774 0.434
RESID 26 (G): C 175.132 175.132 175.038 0.094
RESID 26 (G): CA 46.874 46.874 46.057 0.817
RESID 26 (G): H 7.698 7.698 8.222 -0.524
RESID 27 (D): N 120.603 120.603 119.874 0.729
RESID 27 (D): HA 4.523 4.523 4.667 -0.144
RESID 27 (D): C 177.452 177.452 177.777 -0.325
RESID 27 (D): CA 53.493 53.493 53.338 0.155
RESID 27 (D): CB 40.248 40.248 41.260 -1.012
RESID 27 (D): H 8.397 8.397 8.529 -0.132
RESID 28 (G): N 113.187 113.187 109.251 3.936
RESID 28 (G): C 173.679 173.679 173.738 -0.059
RESID 28 (G): CA 45.181 45.181 45.462 -0.281
RESID 28 (G): H 10.648 10.648 8.259 2.389
RESID 29 (T): N 112.865 112.865 110.845 2.020
RESID 29 (T): HA 5.310 5.310 5.303 0.007
RESID 29 (T): C 172.872 172.872 173.588 -0.716
RESID 29 (T): CA 59.764 59.764 61.082 -1.318
RESID 29 (T): CB 72.319 72.319 71.885 0.434
RESID 29 (T): H 8.144 8.144 8.426 -0.282
RESID 30 (I): N 127.035 127.035 127.523 -0.488
RESID 30 (I): HA 4.980 4.980 4.653 0.327
RESID 30 (I): C 176.072 176.072 176.802 -0.730
RESID 30 (I): CA 60.144 60.144 60.359 -0.215
RESID 30 (I): CB 39.302 39.302 37.860 1.442
RESID 30 (I): H 9.821 9.821 8.868 0.953
RESID 31 (T): N 116.509 116.509 119.465 -2.956
RESID 31 (T): HA 4.800 4.800 4.638 0.162
RESID 31 (T): C 176.542 176.542 176.218 0.324
RESID 31 (T): CA 59.396 59.396 61.565 -2.169
RESID 31 (T): CB 72.162 72.162 70.185 1.977
RESID 31 (T): H 8.469 8.469 8.603 -0.134
RESID 32 (T): N 112.790 112.790 112.960 -0.170
RESID 32 (T): HA 3.803 3.803 4.009 -0.206
RESID 32 (T): C 177.188 177.188 176.678 0.510
RESID 32 (T): CA 66.253 66.253 67.014 -0.761
RESID 32 (T): CB 67.459 67.459 68.335 -0.876
RESID 32 (T): H 9.128 9.128 8.952 0.176
RESID 33 (K): N 120.844 120.844 121.306 -0.462
RESID 33 (K): HA 4.148 4.148 4.124 0.024
RESID 33 (K): C 179.880 179.880 178.510 1.370
RESID 33 (K): CA 58.939 58.939 59.223 -0.284
RESID 33 (K): CB 32.235 32.235 31.951 0.284
RESID 33 (K): H 7.695 7.695 8.432 -0.737
RESID 34 (E): N 121.463 121.463 120.985 0.478
RESID 34 (E): HA 4.068 4.068 4.142 -0.074
RESID 34 (E): C 179.140 179.140 178.848 0.292
RESID 34 (E): CA 59.139 59.139 59.100 0.039
RESID 34 (E): CB 29.545 29.545 29.631 -0.087
RESID 34 (E): H 7.687 7.687 7.569 0.118
RESID 35 (L): N 120.583 120.583 120.566 0.017
RESID 35 (L): HA 4.123 4.123 4.215 -0.092
RESID 35 (L): C 178.934 178.934 178.967 -0.033
RESID 35 (L): CA 57.827 57.827 58.035 -0.208
RESID 35 (L): CB 42.380 42.380 41.922 0.458
RESID 35 (L): H 8.745 8.745 8.520 0.225
RESID 36 (G): N 128.127 128.127 104.686 23.441
RESID 36 (G): C 175.177 175.177 176.081 -0.904
RESID 36 (G): CA 48.003 48.003 47.229 0.774
RESID 36 (G): H 8.670 8.670 8.198 0.472
RESID 37 (T): N 117.925 117.925 118.985 -1.060
RESID 37 (T): HA 3.938 3.938 3.927 0.011
RESID 37 (T): C 177.137 177.137 176.520 0.617
RESID 37 (T): CA 66.648 66.648 66.405 0.243
RESID 37 (T): CB 68.383 68.383 68.837 -0.454
RESID 37 (T): H 7.930 7.930 7.634 0.296
RESID 38 (V): N 122.046 122.046 121.221 0.825
RESID 38 (V): HA 3.523 3.523 3.478 0.045
RESID 38 (V): C 179.243 179.243 177.744 1.499
RESID 38 (V): CA 65.962 65.962 65.724 0.238
RESID 38 (V): CB 31.070 31.070 31.114 -0.044
RESID 38 (V): H 7.643 7.643 7.301 0.342
RESID 39 (M): N 118.442 118.442 116.959 1.483
RESID 39 (M): HA 4.133 4.133 4.114 0.019
RESID 39 (M): C 179.125 179.125 178.039 1.086
RESID 39 (M): CA 58.886 58.886 58.795 0.091
RESID 39 (M): CB 31.211 31.211 32.338 -1.127
RESID 39 (M): H 8.497 8.497 8.031 0.466
RESID 40 (R): N 118.929 118.929 119.150 -0.221
RESID 40 (R): HA 4.833 4.833 4.314 0.519
RESID 40 (R): C 181.224 181.224 178.841 2.383
RESID 40 (R): CA 58.886 58.886 58.919 -0.033
RESID 40 (R): CB 28.835 28.835 29.951 -1.116
RESID 40 (R): H 8.536 8.536 7.766 0.770
RESID 41 (S): N 118.832 118.832 114.915 3.917
RESID 41 (S): HA 4.425 4.425 4.287 0.138
RESID 41 (S): C 174.839 174.839 175.316 -0.477
RESID 41 (S): CA 61.249 61.249 60.359 0.890
RESID 41 (S): CB 62.464 62.464 62.865 -0.401
RESID 41 (S): H 7.925 7.925 7.492 0.433
RESID 42 (L): N 120.676 120.676 121.233 -0.557
RESID 42 (L): HA 4.517 4.517 4.438 0.079
RESID 42 (L): C 177.540 177.540 177.024 0.516
RESID 42 (L): CA 54.232 54.232 54.550 -0.318
RESID 42 (L): CB 41.670 41.670 42.157 -0.487
RESID 42 (L): H 7.395 7.395 7.366 0.029
RESID 43 (G): N 106.840 106.840 106.944 -0.104
RESID 43 (G): C 174.384 174.384 174.475 -0.091
RESID 43 (G): CA 45.308 45.308 44.670 0.637
RESID 43 (G): H 7.885 7.885 7.657 0.228
RESID 44 (Q): N 118.414 118.414 120.068 -1.654
RESID 44 (Q): HA 4.502 4.502 4.560 -0.058
RESID 44 (Q): C 174.134 174.134 174.940 -0.806
RESID 44 (Q): CA 54.184 54.184 54.139 0.045
RESID 44 (Q): CB 30.274 30.274 30.714 -0.440
RESID 44 (Q): H 7.805 7.805 7.696 0.109
RESID 45 (N): N 116.265 116.265 119.630 -3.365
RESID 45 (N): HA 5.201 5.201 5.038 0.163
RESID 45 (N): CA 50.957 50.957 50.915 0.042
RESID 45 (N): CB 38.909 38.909 38.953 -0.044
RESID 45 (N): H 8.733 8.733 8.567 0.166
RESID 46 (P): HA 4.787 4.787 4.850 -0.063
RESID 46 (P): C 177.745 177.745 176.462 1.283
RESID 46 (P): CA 62.105 62.105 62.239 -0.134
RESID 46 (P): CB 31.703 31.703 32.996 -1.293
RESID 47 (T): N 112.958 112.958 115.719 -2.761
RESID 47 (T): HA 4.451 4.451 4.410 0.041
RESID 47 (T): C 175.159 175.159 176.309 -1.150
RESID 47 (T): CA 60.078 60.078 59.732 0.346
RESID 47 (T): CB 71.001 71.001 71.631 -0.630
RESID 47 (T): H 8.767 8.767 8.529 0.238
RESID 48 (E): N 120.607 120.607 124.945 -4.338
RESID 48 (E): HA 4.006 4.006 4.008 -0.002
RESID 48 (E): C 178.949 178.949 178.211 0.738
RESID 48 (E): CA 59.741 59.741 60.181 -0.440
RESID 48 (E): CB 28.692 28.692 29.482 -0.790
RESID 48 (E): H 8.824 8.824 9.050 -0.226
RESID 49 (A): N 120.678 120.678 121.466 -0.788
RESID 49 (A): HA 4.119 4.119 4.071 0.048
RESID 49 (A): C 180.226 180.226 179.812 0.414
RESID 49 (A): CA 54.716 54.716 55.008 -0.292
RESID 49 (A): CB 17.873 17.873 18.284 -0.411
RESID 49 (A): H 8.279 8.279 7.696 0.583
RESID 50 (E): N 118.703 118.703 119.480 -0.777
RESID 50 (E): HA 4.052 4.052 4.034 0.018
RESID 50 (E): C 180.182 180.182 179.187 0.995
RESID 50 (E): CA 58.857 58.857 59.158 -0.301
RESID 50 (E): CB 29.368 29.368 29.532 -0.164
RESID 50 (E): H 7.712 7.712 7.654 0.058
RESID 51 (L): N 120.420 120.420 118.517 1.903
RESID 51 (L): HA 4.094 4.094 4.066 0.028
RESID 51 (L): C 178.494 178.494 179.281 -0.787
RESID 51 (L): CA 57.679 57.679 57.281 0.398
RESID 51 (L): CB 42.056 42.056 40.287 1.769
RESID 51 (L): H 8.192 8.192 7.797 0.395
RESID 52 (Q): N 118.200 118.200 117.993 0.207
RESID 52 (Q): HA 3.838 3.838 3.969 -0.131
RESID 52 (Q): C 178.518 178.518 178.409 0.109
RESID 52 (Q): CA 58.197 58.197 59.391 -1.194
RESID 52 (Q): CB 27.904 27.904 27.998 -0.094
RESID 52 (Q): H 8.212 8.212 8.101 0.111
RESID 53 (D): N 119.922 119.922 120.772 -0.850
RESID 53 (D): HA 4.430 4.430 4.502 -0.072
RESID 53 (D): C 178.635 178.635 178.592 0.043
RESID 53 (D): CA 57.262 57.262 56.910 0.352
RESID 53 (D): CB 39.962 39.962 40.553 -0.591
RESID 53 (D): H 8.108 8.108 7.770 0.338
RESID 54 (M): N 119.290 119.290 118.635 0.655
RESID 54 (M): HA 4.044 4.044 4.375 -0.331
RESID 54 (M): C 178.876 178.876 179.051 -0.175
RESID 54 (M): CA 59.108 59.108 59.106 0.002
RESID 54 (M): CB 32.930 32.930 32.687 0.243
RESID 54 (M): H 7.865 7.865 7.989 -0.124
RESID 55 (I): N 118.056 118.056 120.389 -2.333
RESID 55 (I): HA 3.515 3.515 3.639 -0.124
RESID 55 (I): C 177.760 177.760 177.707 0.053
RESID 55 (I): CA 64.480 64.480 64.828 -0.348
RESID 55 (I): CB 36.980 36.980 38.136 -1.155
RESID 55 (I): H 7.710 7.710 7.653 0.057
RESID 56 (N): N 117.688 117.688 116.953 0.735
RESID 56 (N): HA 4.392 4.392 4.364 0.028
RESID 56 (N): C 177.393 177.393 176.930 0.463
RESID 56 (N): CA 55.586 55.586 56.277 -0.691
RESID 56 (N): CB 37.655 37.655 38.417 -0.762
RESID 56 (N): H 8.606 8.606 8.363 0.243
RESID 57 (E): N 116.316 116.316 117.120 -0.804
RESID 57 (E): HA 4.043 4.043 4.199 -0.156
RESID 57 (E): C 177.569 177.569 177.945 -0.376
RESID 57 (E): CA 58.632 58.632 58.200 0.432
RESID 57 (E): CB 30.099 30.099 30.281 -0.182
RESID 57 (E): H 7.580 7.580 7.933 -0.353
RESID 58 (V): N 108.390 108.390 112.372 -3.982
RESID 58 (V): HA 4.482 4.482 4.244 0.238
RESID 58 (V): C 175.749 175.749 175.929 -0.180
RESID 58 (V): CA 60.417 60.417 62.310 -1.893
RESID 58 (V): CB 32.366 32.366 32.206 0.160
RESID 58 (V): H 7.219 7.219 7.566 -0.347
RESID 59 (D): N 121.728 121.728 122.912 -1.184
RESID 59 (D): HA 4.642 4.642 4.865 -0.223
RESID 59 (D): C 176.219 176.219 175.891 0.328
RESID 59 (D): CA 53.468 53.468 53.282 0.186
RESID 59 (D): CB 39.865 39.865 39.822 0.043
RESID 59 (D): H 7.674 7.674 7.983 -0.309
RESID 60 (A): N 109.214 109.214 126.605 -17.391
RESID 60 (A): HA 4.216 4.216 4.109 0.107
RESID 60 (A): C 178.626 178.626 178.363 0.263
RESID 60 (A): CA 53.985 53.985 54.090 -0.105
RESID 60 (A): CB 19.146 19.146 19.179 -0.033
RESID 60 (A): H 8.481 8.481 7.915 0.566
RESID 61 (D): N 113.667 113.667 115.494 -1.827
RESID 61 (D): HA 4.623 4.623 4.582 0.041
RESID 61 (D): C 177.848 177.848 177.493 0.355
RESID 61 (D): CA 52.411 52.411 53.750 -1.339
RESID 61 (D): CB 39.551 39.551 40.976 -1.425
RESID 61 (D): H 8.158 8.158 8.053 0.105
RESID 62 (G): N 108.314 108.314 110.220 -1.906
RESID 62 (G): C 174.933 174.933 175.050 -0.117
RESID 62 (G): CA 46.942 46.942 45.825 1.117
RESID 62 (G): H 7.585 7.585 8.086 -0.501
RESID 63 (N): N 118.384 118.384 118.979 -0.595
RESID 63 (N): HA 4.657 4.657 4.756 -0.099
RESID 63 (N): C 176.835 176.835 176.577 0.258
RESID 63 (N): CA 52.223 52.223 52.645 -0.422
RESID 63 (N): CB 37.366 37.366 39.479 -2.113
RESID 63 (N): H 8.086 8.086 8.421 -0.335
RESID 64 (G): N 113.412 113.412 109.784 3.628
RESID 64 (G): C 173.254 173.254 173.263 -0.009
RESID 64 (G): CA 45.397 45.397 45.261 0.136
RESID 64 (G): H 10.618 10.618 8.227 2.391
RESID 65 (T): N 108.877 108.877 113.357 -4.480
RESID 65 (T): HA 4.766 4.766 4.674 0.092
RESID 65 (T): C 173.195 173.195 173.208 -0.013
RESID 65 (T): CA 59.301 59.301 61.279 -1.978
RESID 65 (T): CB 71.695 71.695 72.375 -0.680
RESID 65 (T): H 7.684 7.684 8.114 -0.430
RESID 66 (I): N 123.673 123.673 123.426 0.247
RESID 66 (I): HA 5.190 5.190 4.416 0.774
RESID 66 (I): C 175.529 175.529 175.113 0.416
RESID 66 (I): CA 59.684 59.684 61.134 -1.450
RESID 66 (I): CB 39.417 39.417 39.395 0.021
RESID 66 (I): H 8.912 8.912 8.389 0.523
RESID 67 (D): N 128.135 128.135 125.871 2.264
RESID 67 (D): HA 5.384 5.384 5.052 0.332
RESID 67 (D): C 176.322 176.322 176.725 -0.403
RESID 67 (D): CA 51.843 51.843 52.015 -0.172
RESID 67 (D): CB 41.787 41.787 43.739 -1.952
RESID 67 (D): H 8.824 8.824 8.532 0.292
RESID 68 (F): N 118.627 118.627 122.126 -3.499
RESID 68 (F): HA 4.024 4.024 3.910 0.114
RESID 68 (F): CA 63.170 63.170 62.778 0.392
RESID 68 (F): CB 35.601 35.601 36.937 -1.336
RESID 68 (F): H 8.943 8.943 8.933 0.010
RESID 69 (P): HA 3.876 3.876 3.993 -0.117
RESID 69 (P): C 180.037 180.037 178.789 1.248
RESID 69 (P): CA 66.392 66.392 65.777 0.615
RESID 69 (P): CB 30.374 30.374 30.901 -0.527
RESID 70 (E): N 117.615 117.615 118.548 -0.933
RESID 70 (E): HA 4.108 4.108 4.101 0.007
RESID 70 (E): C 178.773 178.773 179.034 -0.261
RESID 70 (E): CA 58.566 58.566 59.193 -0.627
RESID 70 (E): CB 29.026 29.026 29.110 -0.084
RESID 70 (E): H 7.969 7.969 7.761 0.208
RESID 71 (F): N 123.460 123.460 121.693 1.767
RESID 71 (F): HA 3.974 3.974 4.222 -0.248
RESID 71 (F): C 177.041 177.041 176.819 0.222
RESID 71 (F): CA 61.027 61.027 61.370 -0.343
RESID 71 (F): CB 39.707 39.707 39.434 0.273
RESID 71 (F): H 8.861 8.861 8.124 0.737
RESID 72 (L): N 118.749 118.749 118.076 0.673
RESID 72 (L): HA 3.368 3.368 4.092 -0.724
RESID 72 (L): C 178.949 178.949 178.291 0.658
RESID 72 (L): CA 57.596 57.596 57.558 0.038
RESID 72 (L): CB 40.742 40.742 40.922 -0.180
RESID 72 (L): H 8.411 8.411 7.988 0.423
RESID 73 (T): N 115.213 115.213 112.872 2.341
RESID 73 (T): HA 3.753 3.753 4.185 -0.432
RESID 73 (T): C 175.955 175.955 175.575 0.380
RESID 73 (T): CA 66.313 66.313 64.924 1.389
RESID 73 (T): CB 68.075 68.075 69.391 -1.316
RESID 73 (T): H 7.522 7.522 7.305 0.217
RESID 74 (M): N 121.455 121.455 122.197 -0.742
RESID 74 (M): HA 3.773 3.773 4.219 -0.446
RESID 74 (M): C 178.098 178.098 177.569 0.529
RESID 74 (M): CA 58.603 58.603 57.809 0.794
RESID 74 (M): CB 32.905 32.905 32.407 0.498
RESID 74 (M): H 7.783 7.783 7.850 -0.067
RESID 75 (M): N 116.557 116.557 116.003 0.554
RESID 75 (M): HA 3.998 3.998 4.157 -0.159
RESID 75 (M): C 178.700 178.700 177.772 0.928
RESID 75 (M): CA 55.472 55.472 57.360 -1.888
RESID 75 (M): CB 30.693 30.693 30.745 -0.052
RESID 75 (M): H 8.077 8.077 8.012 0.065
RESID 76 (A): N 122.410 122.410 122.510 -0.100
RESID 76 (A): HA 4.089 4.089 4.049 0.040
RESID 76 (A): C 179.683 179.683 179.234 0.449
RESID 76 (A): CA 54.376 54.376 54.903 -0.527
RESID 76 (A): CB 17.779 17.779 18.220 -0.441
RESID 76 (A): H 8.303 8.303 8.138 0.165
RESID 77 (R): N 116.451 116.451 116.067 0.384
RESID 77 (R): HA 4.102 4.102 4.192 -0.090
RESID 77 (R): C 177.701 177.701 176.596 1.105
RESID 77 (R): CA 58.042 58.042 57.957 0.085
RESID 77 (R): CB 30.008 30.008 30.263 -0.255
RESID 77 (R): H 7.622 7.622 7.491 0.131
RESID 78 (K): N 118.021 118.021 116.766 1.255
RESID 78 (K): HA 4.239 4.239 4.335 -0.096
RESID 78 (K): C 177.525 177.525 177.294 0.231
RESID 78 (K): CA 56.721 56.721 55.858 0.863
RESID 78 (K): CB 32.213 32.213 32.601 -0.388
RESID 78 (K): H 7.577 7.577 7.113 0.464
RESID 79 (M): N 118.929 118.929 119.218 -0.289
RESID 79 (M): HA 4.351 4.351 4.196 0.155
RESID 79 (M): C 176.322 176.322 176.652 -0.330
RESID 79 (M): CA 56.345 56.345 58.287 -1.942
RESID 79 (M): CB 32.946 32.946 32.999 -0.053
RESID 79 (M): H 7.772 7.772 7.824 -0.052
RESID 80 (K): N 120.686 120.686 120.864 -0.178
RESID 80 (K): HA 4.327 4.327 4.340 -0.013
RESID 80 (K): C 176.395 176.395 175.243 1.152
RESID 80 (K): CA 56.144 56.144 55.467 0.677
RESID 80 (K): CB 32.808 32.808 31.286 1.522
RESID 80 (K): H 7.955 7.955 8.122 -0.167
RESID 81 (D): N 121.721 121.721 122.432 -0.711
RESID 81 (D): HA 4.689 4.689 4.504 0.185
RESID 81 (D): C 176.644 176.644 176.825 -0.181
RESID 81 (D): CA 54.286 54.286 54.762 -0.476
RESID 81 (D): CB 40.793 40.793 40.895 -0.102
RESID 81 (D): H 8.341 8.341 8.171 0.169
RESID 82 (T): N 114.594 114.594 112.745 1.849
RESID 82 (T): HA 4.323 4.323 4.041 0.282
RESID 82 (T): C 174.584 174.584 175.325 -0.741
RESID 82 (T): CA 61.955 61.955 62.349 -0.394
RESID 82 (T): CB 69.586 69.586 67.781 1.805
RESID 82 (T): H 8.123 8.123 8.417 -0.294
RESID 83 (D): N 123.126 123.126 121.176 1.950
RESID 83 (D): HA 4.699 4.699 4.297 0.402
RESID 83 (D): C 176.674 176.674 177.701 -1.027
RESID 83 (D): CA 54.491 54.491 56.073 -1.582
RESID 83 (D): CB 41.040 41.040 40.377 0.663
RESID 83 (D): H 8.439 8.439 8.696 -0.257
RESID 84 (S): N 116.982 116.982 116.959 0.023
RESID 84 (S): HA 4.458 4.458 4.183 0.275
RESID 84 (S): C 175.393 175.393 176.398 -1.005
RESID 84 (S): CA 58.943 58.943 61.196 -2.253
RESID 84 (S): CB 63.550 63.550 62.671 0.879
RESID 84 (S): H 8.418 8.418 8.383 0.035
RESID 85 (E): N 122.632 122.632 121.002 1.630
RESID 85 (E): HA 4.211 4.211 4.049 0.162
RESID 85 (E): C 177.716 177.716 178.750 -1.034
RESID 85 (E): CA 58.539 58.539 59.232 -0.693
RESID 85 (E): CB 29.227 29.227 28.687 0.540
RESID 85 (E): H 8.504 8.504 8.156 0.348
RESID 86 (E): N 119.077 119.077 120.138 -1.061
RESID 86 (E): HA 4.061 4.061 4.089 -0.028
RESID 86 (E): C 178.885 178.885 178.681 0.204
RESID 86 (E): CA 59.365 59.365 59.003 0.362
RESID 86 (E): CB 29.065 29.065 29.413 -0.348
RESID 86 (E): H 8.333 8.333 8.037 0.296
RESID 87 (E): N 119.138 119.138 120.332 -1.194
RESID 87 (E): HA 4.146 4.146 4.155 -0.009
RESID 87 (E): C 179.823 179.823 179.057 0.766
RESID 87 (E): CA 58.910 58.910 59.180 -0.270
RESID 87 (E): CB 29.266 29.266 29.573 -0.307
RESID 87 (E): H 8.130 8.130 7.754 0.376
RESID 88 (L): N 122.103 122.103 118.516 3.587
RESID 88 (L): HA 4.391 4.391 4.291 0.100
RESID 88 (L): C 178.905 178.905 179.523 -0.618
RESID 88 (L): CA 57.716 57.716 57.447 0.269
RESID 88 (L): CB 41.861 41.861 41.753 0.108
RESID 88 (L): H 8.152 8.152 8.203 -0.051
RESID 89 (R): N 120.092 120.092 119.595 0.497
RESID 89 (R): HA 4.050 4.050 4.098 -0.048
RESID 89 (R): C 179.507 179.507 178.652 0.855
RESID 89 (R): CA 59.411 59.411 59.858 -0.446
RESID 89 (R): CB 29.460 29.460 29.921 -0.461
RESID 89 (R): H 8.499 8.499 8.451 0.048
RESID 90 (E): N 119.315 119.315 120.029 -0.714
RESID 90 (E): HA 4.167 4.167 4.128 0.039
RESID 90 (E): C 178.068 178.068 178.321 -0.253
RESID 90 (E): CA 58.590 58.590 59.264 -0.673
RESID 90 (E): CB 28.929 28.929 29.726 -0.797
RESID 90 (E): H 8.040 8.040 8.087 -0.047
RESID 91 (A): N 121.794 121.794 121.759 0.035
RESID 91 (A): HA 4.211 4.211 4.184 0.027
RESID 91 (A): C 179.855 179.855 179.634 0.221
RESID 91 (A): CA 54.726 54.726 54.885 -0.159
RESID 91 (A): CB 17.570 17.570 18.273 -0.703
RESID 91 (A): H 7.996 7.996 7.897 0.099
RESID 92 (F): N 119.368 119.368 119.027 0.341
RESID 92 (F): HA 3.130 3.130 3.882 -0.752
RESID 92 (F): C 176.454 176.454 176.891 -0.437
RESID 92 (F): CA 61.232 61.232 61.298 -0.066
RESID 92 (F): CB 38.927 38.927 39.135 -0.208
RESID 92 (F): H 8.360 8.360 8.177 0.183
RESID 93 (R): N 117.178 117.178 119.689 -2.511
RESID 93 (R): HA 3.865 3.865 3.972 -0.107
RESID 93 (R): C 178.421 178.421 177.870 0.551
RESID 93 (R): CA 58.841 58.841 59.095 -0.254
RESID 93 (R): CB 29.906 29.906 30.375 -0.469
RESID 93 (R): H 7.895 7.895 7.337 0.558
RESID 94 (V): N 115.719 115.719 117.903 -2.184
RESID 94 (V): HA 3.600 3.600 3.610 -0.010
RESID 94 (V): C 177.334 177.334 177.492 -0.158
RESID 94 (V): CA 65.032 65.032 65.521 -0.489
RESID 94 (V): CB 31.544 31.544 31.790 -0.246
RESID 94 (V): H 7.541 7.541 7.657 -0.116
RESID 95 (E): N 117.921 117.921 116.308 1.613
RESID 95 (E): HA 4.008 4.008 4.106 -0.098
RESID 95 (E): C 176.953 176.953 176.813 0.140
RESID 95 (E): CA 58.256 58.256 58.002 0.254
RESID 95 (E): CB 28.687 28.687 30.221 -1.534
RESID 95 (E): H 7.011 7.011 7.635 -0.624
RESID 96 (D): N 117.365 117.365 119.009 -1.644
RESID 96 (D): HA 4.450 4.450 4.872 -0.422
RESID 96 (D): C 177.202 177.202 176.212 0.990
RESID 96 (D): CA 51.473 51.473 51.970 -0.497
RESID 96 (D): CB 38.074 38.074 39.680 -1.606
RESID 96 (D): H 7.626 7.626 7.575 0.051
RESID 97 (K): N 124.733 124.733 121.797 2.936
RESID 97 (K): HA 3.901 3.901 3.981 -0.080
RESID 97 (K): C 178.333 178.333 177.575 0.758
RESID 97 (K): CA 58.605 58.605 58.350 0.255
RESID 97 (K): CB 32.430 32.430 32.277 0.153
RESID 97 (K): H 7.357 7.357 7.689 -0.332
RESID 98 (D): N 114.048 114.048 114.951 -0.903
RESID 98 (D): HA 4.568 4.568 4.423 0.145
RESID 98 (D): C 177.775 177.775 177.363 0.412
RESID 98 (D): CA 52.657 52.657 54.045 -1.389
RESID 98 (D): CB 39.593 39.593 39.952 -0.359
RESID 98 (D): H 8.352 8.352 8.177 0.175
RESID 99 (G): N 109.454 109.454 109.653 -0.199
RESID 99 (G): C 175.082 175.082 174.712 0.370
RESID 99 (G): CA 46.827 46.827 45.686 1.141
RESID 99 (G): H 7.828 7.828 7.956 -0.128
RESID 100 (N): N 119.607 119.607 118.548 1.059
RESID 100 (N): HA 4.635 4.635 4.716 -0.081
RESID 100 (N): C 175.969 175.969 176.289 -0.320
RESID 100 (N): CA 52.483 52.483 52.119 0.364
RESID 100 (N): CB 37.881 37.881 39.146 -1.265
RESID 100 (N): H 8.334 8.334 8.264 0.070
RESID 101 (G): N 113.007 113.007 108.272 4.735
RESID 101 (G): C 172.314 172.314 173.055 -0.741
RESID 101 (G): CA 44.682 44.682 45.269 -0.587
RESID 101 (G): H 10.640 10.640 8.026 2.614
RESID 102 (Y): N 115.913 115.913 114.467 1.446
RESID 102 (Y): HA 5.186 5.186 5.491 -0.305
RESID 102 (Y): C 174.736 174.736 173.500 1.236
RESID 102 (Y): CA 55.662 55.662 55.100 0.562
RESID 102 (Y): CB 42.801 42.801 40.887 1.914
RESID 102 (Y): H 7.610 7.610 7.703 -0.093
RESID 103 (I): N 127.698 127.698 122.356 5.342
RESID 103 (I): HA 4.816 4.816 4.594 0.222
RESID 103 (I): C 175.634 175.634 175.862 -0.228
RESID 103 (I): CA 60.438 60.438 59.774 0.664
RESID 103 (I): CB 38.919 38.919 40.543 -1.624
RESID 103 (I): H 10.228 10.228 8.333 1.895
RESID 104 (S): N 123.581 123.581 120.564 3.017
RESID 104 (S): HA 4.849 4.849 5.142 -0.293
RESID 104 (S): C 175.191 175.191 175.200 -0.009
RESID 104 (S): CA 55.499 55.499 54.901 0.598
RESID 104 (S): CB 66.371 66.371 65.534 0.837
RESID 104 (S): H 8.947 8.947 8.273 0.674
RESID 105 (A): N 122.829 122.829 124.625 -1.796
RESID 105 (A): HA 3.929 3.929 4.074 -0.145
RESID 105 (A): C 179.272 179.272 178.806 0.466
RESID 105 (A): CA 55.660 55.660 55.561 0.099
RESID 105 (A): CB 17.683 17.683 18.633 -0.950
RESID 105 (A): H 9.251 9.251 9.105 0.146
RESID 106 (A): N 118.442 118.442 120.462 -2.020
RESID 106 (A): HA 4.037 4.037 3.988 0.049
RESID 106 (A): C 181.180 181.180 179.229 1.951
RESID 106 (A): CA 54.841 54.841 54.535 0.306
RESID 106 (A): CB 18.043 18.043 18.319 -0.276
RESID 106 (A): H 8.209 8.209 8.017 0.192
RESID 107 (E): N 118.406 118.406 118.367 0.039
RESID 107 (E): HA 3.992 3.992 3.954 0.038
RESID 107 (E): C 179.272 179.272 178.628 0.644
RESID 107 (E): CA 59.141 59.141 59.127 0.014
RESID 107 (E): CB 28.756 28.756 29.240 -0.484
RESID 107 (E): H 7.752 7.752 7.840 -0.088
RESID 108 (L): N 122.413 122.413 119.579 2.834
RESID 108 (L): HA 4.072 4.072 4.012 0.060
RESID 108 (L): C 178.553 178.553 178.987 -0.434
RESID 108 (L): CA 57.292 57.292 57.802 -0.510
RESID 108 (L): CB 41.443 41.443 41.521 -0.078
RESID 108 (L): H 8.793 8.793 8.004 0.789
RESID 109 (R): N 118.074 118.074 119.039 -0.965
RESID 109 (R): HA 3.857 3.857 3.990 -0.133
RESID 109 (R): C 179.140 179.140 178.881 0.259
RESID 109 (R): CA 59.786 59.786 59.645 0.141
RESID 109 (R): CB 29.824 29.824 30.121 -0.297
RESID 109 (R): H 8.421 8.421 7.689 0.732
RESID 110 (I): N 120.191 120.191 119.309 0.882
RESID 110 (I): HA 3.787 3.787 3.902 -0.115
RESID 110 (I): C 177.804 177.804 177.269 0.535
RESID 110 (I): CA 64.553 64.553 63.604 0.949
RESID 110 (I): CB 38.058 38.058 38.250 -0.192
RESID 110 (I): H 7.401 7.401 7.515 -0.114
RESID 111 (V): N 120.330 120.330 121.392 -1.062
RESID 111 (V): HA 3.763 3.763 3.870 -0.107
RESID 111 (V): C 178.802 178.802 177.314 1.488
RESID 111 (V): CA 65.690 65.690 65.199 0.491
RESID 111 (V): CB 31.592 31.592 32.036 -0.444
RESID 111 (V): H 7.907 7.907 7.573 0.334
RESID 112 (M): N 116.794 116.794 118.261 -1.467
RESID 112 (M): HA 4.396 4.396 4.243 0.153
RESID 112 (M): C 178.890 178.890 178.506 0.384
RESID 112 (M): CA 56.719 56.719 57.212 -0.493
RESID 112 (M): CB 30.384 30.384 31.036 -0.652
RESID 112 (M): H 8.355 8.355 8.176 0.179
RESID 113 (T): N 117.282 117.282 112.296 4.986
RESID 113 (T): HA 4.187 4.187 3.936 0.251
RESID 113 (T): C 178.112 178.112 176.758 1.354
RESID 113 (T): CA 65.902 65.902 65.724 0.178
RESID 113 (T): CB 68.642 68.642 68.370 0.272
RESID 113 (T): H 8.314 8.314 7.924 0.390
RESID 114 (N): N 122.220 122.220 119.484 2.736
RESID 114 (N): HA 4.592 4.592 4.628 -0.036
RESID 114 (N): C 176.644 176.644 177.248 -0.604
RESID 114 (N): CA 55.154 55.154 54.744 0.410
RESID 114 (N): CB 37.596 37.596 38.568 -0.972
RESID 114 (N): H 8.483 8.483 7.745 0.738
RESID 115 (R): N 117.970 117.970 119.165 -1.195
RESID 115 (R): HA 4.429 4.429 4.272 0.157
RESID 115 (R): C 176.366 176.366 177.313 -0.947
RESID 115 (R): CA 56.399 56.399 57.267 -0.868
RESID 115 (R): CB 30.500 30.500 30.355 0.145
RESID 115 (R): H 7.776 7.776 8.066 -0.290
RESID 116 (G): N 107.547 107.547 106.651 0.896
RESID 116 (G): C 174.384 174.384 174.721 -0.337
RESID 116 (G): CA 45.207 45.207 45.483 -0.276
RESID 116 (G): H 7.968 7.968 7.811 0.157
RESID 117 (E): N 119.975 119.975 119.859 0.116
RESID 117 (E): HA 4.406 4.406 4.432 -0.026
RESID 117 (E): C 175.558 175.558 175.456 0.102
RESID 117 (E): CA 55.177 55.177 54.786 0.391
RESID 117 (E): CB 30.400 30.400 29.859 0.541
RESID 117 (E): H 7.934 7.934 8.060 -0.126
RESID 118 (K): N 124.035 124.035 119.682 4.353
RESID 118 (K): HA 4.404 4.404 4.141 0.263
RESID 118 (K): C 175.441 175.441 175.907 -0.466
RESID 118 (K): CA 55.267 55.267 56.863 -1.596
RESID 118 (K): CB 31.850 31.850 31.984 -0.134
RESID 118 (K): H 8.626 8.626 7.894 0.732
RESID 119 (L): N 124.745 124.745 126.648 -1.903
RESID 119 (L): HA 4.770 4.770 4.596 0.174
RESID 119 (L): C 178.127 178.127 177.185 0.942
RESID 119 (L): CA 53.839 53.839 53.313 0.526
RESID 119 (L): CB 44.323 44.323 43.890 0.433
RESID 119 (L): H 8.140 8.140 8.241 -0.101
RESID 120 (T): N 114.555 114.555 116.927 -2.372
RESID 120 (T): HA 4.477 4.477 4.150 0.327
RESID 120 (T): C 175.514 175.514 175.198 0.316
RESID 120 (T): CA 60.613 60.613 62.858 -2.245
RESID 120 (T): CB 70.902 70.902 69.877 1.024
RESID 120 (T): H 9.220 9.220 8.341 0.879
RESID 121 (D): N 121.128 121.128 122.129 -1.001
RESID 121 (D): HA 4.228 4.228 4.319 -0.091
RESID 121 (D): C 178.655 178.655 177.853 0.802
RESID 121 (D): CA 57.752 57.752 57.294 0.458
RESID 121 (D): CB 39.315 39.315 41.129 -1.814
RESID 121 (D): H 8.921 8.921 8.767 0.154
RESID 122 (E): N 119.266 119.266 118.468 0.798
RESID 122 (E): HA 4.119 4.119 4.017 0.102
RESID 122 (E): C 179.184 179.184 178.216 0.968
RESID 122 (E): CA 59.772 59.772 59.183 0.589
RESID 122 (E): CB 28.866 28.866 29.438 -0.572
RESID 122 (E): H 8.712 8.712 8.304 0.408
RESID 123 (E): N 120.455 120.455 117.965 2.490
RESID 123 (E): HA 4.023 4.023 4.091 -0.068
RESID 123 (E): C 180.123 180.123 179.264 0.859
RESID 123 (E): CA 59.090 59.090 59.162 -0.072
RESID 123 (E): CB 30.213 30.213 29.039 1.174
RESID 123 (E): H 7.763 7.763 8.578 -0.815
RESID 124 (V): N 121.726 121.726 113.854 7.872
RESID 124 (V): HA 3.607 3.607 3.937 -0.330
RESID 124 (V): C 177.337 177.337 177.560 -0.223
RESID 124 (V): CA 66.732 66.732 65.621 1.111
RESID 124 (V): CB 31.042 31.042 30.735 0.307
RESID 124 (V): H 8.119 8.119 7.943 0.176
RESID 125 (D): N 119.880 119.880 120.182 -0.302
RESID 125 (D): HA 4.351 4.351 4.455 -0.104
RESID 125 (D): C 179.323 179.323 177.995 1.328
RESID 125 (D): CA 57.375 57.375 57.143 0.232
RESID 125 (D): CB 40.112 40.112 40.998 -0.886
RESID 125 (D): H 8.051 8.051 7.791 0.260
RESID 126 (E): N 119.798 119.798 119.575 0.223
RESID 126 (E): HA 4.021 4.021 4.049 -0.028
RESID 126 (E): C 177.966 177.966 179.004 -1.038
RESID 126 (E): CA 58.973 58.973 59.022 -0.049
RESID 126 (E): CB 29.084 29.084 29.178 -0.094
RESID 126 (E): H 8.047 8.047 8.011 0.036
RESID 127 (M): N 119.443 119.443 117.852 1.591
RESID 127 (M): HA 4.137 4.137 4.354 -0.217
RESID 127 (M): C 179.859 179.859 178.857 1.002
RESID 127 (M): CA 59.137 59.137 58.788 0.350
RESID 127 (M): CB 32.239 32.239 32.525 -0.286
RESID 127 (M): H 7.795 7.795 7.352 0.443
RESID 128 (I): N 120.667 120.667 118.711 1.956
RESID 128 (I): HA 3.521 3.521 3.737 -0.216
RESID 128 (I): C 177.657 177.657 178.293 -0.636
RESID 128 (I): CA 63.812 63.812 64.422 -0.610
RESID 128 (I): CB 35.987 35.987 36.493 -0.506
RESID 128 (I): H 8.158 8.158 7.700 0.458
RESID 129 (R): N 119.725 119.725 117.747 1.978
RESID 129 (R): HA 4.069 4.069 4.321 -0.252
RESID 129 (R): C 178.920 178.920 178.123 0.797
RESID 129 (R): CA 59.615 59.615 58.548 1.067
RESID 129 (R): CB 29.882 29.882 30.225 -0.343
RESID 129 (R): H 8.270 8.270 7.548 0.722
RESID 130 (E): N 115.236 115.236 117.194 -1.958
RESID 130 (E): HA 4.094 4.094 4.131 -0.037
RESID 130 (E): C 177.349 177.349 177.692 -0.343
RESID 130 (E): CA 57.900 57.900 58.609 -0.709
RESID 130 (E): CB 29.823 29.823 29.752 0.071
RESID 130 (E): H 7.953 7.953 7.822 0.131
RESID 131 (T): N 112.585 112.585 111.389 1.196
RESID 131 (T): HA 4.239 4.239 4.351 -0.112
RESID 131 (T): C 174.149 174.149 173.443 0.706
RESID 131 (T): CA 62.887 62.887 63.437 -0.550
RESID 131 (T): CB 69.337 69.337 70.512 -1.175
RESID 131 (T): H 7.465 7.465 7.525 -0.060
RESID 132 (D): N 121.237 121.237 120.464 0.773
RESID 132 (D): HA 4.478 4.478 4.757 -0.279
RESID 132 (D): C 175.777 175.777 177.100 -1.323
RESID 132 (D): CA 53.954 53.954 52.858 1.096
RESID 132 (D): CB 40.440 40.440 42.648 -2.208
RESID 132 (D): H 8.070 8.070 7.988 0.082
RESID 133 (I): N 127.244 127.244 123.814 3.430
RESID 133 (I): HA 3.976 3.976 4.049 -0.073
RESID 133 (I): C 177.628 177.628 176.428 1.200
RESID 133 (I): CA 62.866 62.866 62.406 0.460
RESID 133 (I): CB 38.478 38.478 38.640 -0.162
RESID 133 (I): H 8.345 8.345 8.424 -0.079
RESID 134 (D): N 116.893 116.893 118.774 -1.881
RESID 134 (D): HA 4.533 4.533 4.540 -0.007
RESID 134 (D): C 178.259 178.259 177.399 0.860
RESID 134 (D): CA 53.543 53.543 54.196 -0.653
RESID 134 (D): CB 39.838 39.838 40.641 -0.803
RESID 134 (D): H 8.297 8.297 7.879 0.418
RESID 135 (G): N 108.287 108.287 108.098 0.189
RESID 135 (G): C 175.250 175.250 175.420 -0.170
RESID 135 (G): CA 47.097 47.097 45.892 1.205
RESID 135 (G): H 7.623 7.623 8.053 -0.430
RESID 136 (D): N 120.541 120.541 120.510 0.031
RESID 136 (D): HA 4.480 4.480 4.522 -0.042
RESID 136 (D): C 177.584 177.584 177.906 -0.322
RESID 136 (D): CA 53.375 53.375 53.616 -0.241
RESID 136 (D): CB 39.893 39.893 40.949 -1.056
RESID 136 (D): H 8.290 8.290 8.116 0.174
RESID 137 (G): N 112.490 112.490 108.869 3.621
RESID 137 (G): C 172.828 172.828 173.334 -0.506
RESID 137 (G): CA 45.470 45.470 45.264 0.206
RESID 137 (G): H 10.224 10.224 8.310 1.914
RESID 138 (Q): N 115.266 115.266 118.317 -3.051
RESID 138 (Q): HA 4.869 4.869 5.333 -0.464
RESID 138 (Q): C 174.677 174.677 174.888 -0.211
RESID 138 (Q): CA 52.786 52.786 54.171 -1.385
RESID 138 (Q): CB 31.743 31.743 32.997 -1.254
RESID 138 (Q): H 7.992 7.992 8.205 -0.213
RESID 139 (V): N 125.667 125.667 124.936 0.731
RESID 139 (V): HA 5.112 5.112 4.561 0.551
RESID 139 (V): C 175.763 175.763 174.865 0.898
RESID 139 (V): CA 61.679 61.679 61.516 0.163
RESID 139 (V): CB 33.532 33.532 32.805 0.727
RESID 139 (V): H 9.227 9.227 8.780 0.447
RESID 140 (N): N 128.431 128.431 125.883 2.548
RESID 140 (N): HA 5.274 5.274 5.711 -0.437
RESID 140 (N): C 175.079 175.079 176.128 -1.049
RESID 140 (N): CA 50.666 50.666 52.037 -1.371
RESID 140 (N): CB 38.227 38.227 41.042 -2.815
RESID 140 (N): H 9.360 9.360 8.199 1.161
RESID 141 (Y): N 119.146 119.146 122.705 -3.559
RESID 141 (Y): HA 3.386 3.386 3.767 -0.381
RESID 141 (Y): C 176.092 176.092 176.920 -0.828
RESID 141 (Y): CA 62.058 62.058 63.379 -1.321
RESID 141 (Y): CB 37.359 37.359 38.485 -1.126
RESID 141 (Y): H 8.451 8.451 9.076 -0.625
RESID 142 (E): N 118.431 118.431 116.728 1.703
RESID 142 (E): HA 3.682 3.682 4.017 -0.335
RESID 142 (E): C 180.226 180.226 177.945 2.281
RESID 142 (E): CA 60.083 60.083 59.213 0.870
RESID 142 (E): CB 28.546 28.546 28.596 -0.050
RESID 142 (E): H 8.097 8.097 8.759 -0.662
RESID 143 (E): N 120.068 120.068 117.574 2.494
RESID 143 (E): HA 3.990 3.990 4.242 -0.252
RESID 143 (E): C 179.060 179.060 178.713 0.347
RESID 143 (E): CA 58.574 58.574 57.823 0.751
RESID 143 (E): CB 29.182 29.182 29.734 -0.552
RESID 143 (E): H 8.667 8.667 7.791 0.876
RESID 144 (F): N 123.392 123.392 123.745 -0.353
RESID 144 (F): HA 3.967 3.967 4.222 -0.255
RESID 144 (F): C 176.982 176.982 177.781 -0.799
RESID 144 (F): CA 61.446 61.446 61.391 0.055
RESID 144 (F): CB 39.695 39.695 39.428 0.267
RESID 144 (F): H 8.731 8.731 9.007 -0.276
RESID 145 (V): N 119.201 119.201 118.595 0.606
RESID 145 (V): HA 3.193 3.193 3.434 -0.241
RESID 145 (V): C 179.228 179.228 176.870 2.358
RESID 145 (V): CA 66.662 66.662 65.285 1.377
RESID 145 (V): CB 31.284 31.284 31.529 -0.245
RESID 145 (V): H 8.671 8.671 7.841 0.830
RESID 146 (Q): N 119.252 119.252 118.882 0.370
RESID 146 (Q): HA 3.916 3.916 3.882 0.034
RESID 146 (Q): C 177.825 177.825 177.934 -0.109
RESID 146 (Q): CA 58.567 58.567 59.367 -0.800
RESID 146 (Q): CB 27.820 27.820 28.445 -0.625
RESID 146 (Q): H 7.767 7.767 7.546 0.221
RESID 147 (R): N 118.529 118.529 119.163 -0.634
RESID 147 (R): HA 4.172 4.172 4.013 0.159
RESID 147 (R): C 178.112 178.112 178.588 -0.476
RESID 147 (R): CA 57.509 57.509 59.201 -1.692
RESID 147 (R): CB 30.114 30.114 29.874 0.240
RESID 147 (R): H 7.628 7.628 7.495 0.133
RESID 148 (M): N 115.755 115.755 117.529 -1.774
RESID 148 (M): HA 4.304 4.304 4.236 0.068
RESID 148 (M): C 177.628 177.628 178.355 -0.727
RESID 148 (M): CA 55.489 55.489 57.053 -1.564
RESID 148 (M): CB 31.773 31.773 31.445 0.328
RESID 148 (M): H 8.003 8.003 7.415 0.588
RESID 149 (T): N 110.062 110.062 114.073 -4.011
RESID 149 (T): HA 4.349 4.349 4.088 0.261
RESID 149 (T): C 174.149 174.149 176.117 -1.968
RESID 149 (T): CA 61.775 61.775 65.390 -3.615
RESID 149 (T): CB 69.780 69.780 68.881 0.899
RESID 149 (T): H 7.682 7.682 7.982 -0.300
RESID 150 (A): N 126.503 126.503 123.083 3.420
RESID 150 (A): HA 4.330 4.330 4.152 0.178
RESID 150 (A): CA 52.535 52.535 52.737 -0.202
RESID 150 (A): CB 18.734 18.734 19.479 -0.745
RESID 150 (A): H 7.651 7.651 7.873 -0.222
N HA C CA CB H
RESID 3 (M): 0.346 -0.007 -0.421 -1.230 -1.284 0.186
RESID 4 (A): 1.919 0.175 0.150 -0.679 0.541 0.076
RESID 5 (D): 0.223 0.040 -1.096 -1.051 -0.684 0.035
RESID 6 (Q): 0.315 0.214 -0.267 -1.279 0.527 -0.386
RESID 7 (L): 2.815 0.216 2.011 1.037 -0.506 0.602
RESID 8 (T): 3.823 -0.006 -0.066 0.312 0.189 0.868
RESID 9 (E): -0.705 -0.129 0.362 0.018 -0.107 0.149
RESID 10 (E): 0.561 0.035 0.033 0.295 -0.289 -0.127
RESID 11 (Q): 1.886 -0.667 -0.442 0.189 -0.533 0.366
RESID 12 (I): -0.931 0.058 0.063 1.158 -0.176 0.133
RESID 13 (A): -1.918 0.138 1.519 -0.477 -0.603 -0.029
RESID 14 (E): 0.515 0.038 0.925 -0.005 -0.738 -0.039
RESID 15 (F): 1.084 0.474 0.913 -1.649 -1.542 -0.037
RESID 16 (K): 3.611 -0.229 0.252 0.284 -0.386 0.844
RESID 17 (E): -0.809 -0.030 0.577 0.060 -0.517 -0.281
RESID 18 (A): 1.492 0.041 -0.053 0.223 -0.775 -0.034
RESID 19 (F): 1.076 -0.624 0.528 1.754 -1.039 1.026
RESID 20 (S): -3.947 -0.141 -1.341 -0.838 -0.556 -0.027
RESID 21 (L): 3.412 -0.314 0.274 0.132 -1.102 -0.040
RESID 22 (F): -3.687 -0.005 0.873 -0.498 1.093 -0.126
RESID 23 (D): -0.823 -0.177 0.734 -1.685 -1.811 0.113
RESID 24 (K): -1.263 -0.024 0.358 -0.262 -0.007 -0.281
RESID 25 (D): -4.020 0.119 0.145 -1.852 -0.846 0.145
RESID 26 (G): 0.434 ----- 0.094 0.817 ----- -0.524
RESID 27 (D): 0.729 -0.144 -0.325 0.155 -1.012 -0.132
RESID 28 (G): 3.936 ----- -0.059 -0.281 ----- 2.389
RESID 29 (T): 2.020 0.007 -0.716 -1.318 0.434 -0.282
RESID 30 (I): -0.488 0.327 -0.730 -0.215 1.442 0.953
RESID 31 (T): -2.956 0.162 0.324 -2.169 1.977 -0.134
RESID 32 (T): -0.170 -0.206 0.510 -0.761 -0.876 0.176
RESID 33 (K): -0.462 0.024 1.370 -0.284 0.284 -0.737
RESID 34 (E): 0.478 -0.074 0.292 0.039 -0.087 0.118
RESID 35 (L): 0.017 -0.092 -0.033 -0.208 0.458 0.225
RESID 36 (G): 23.441 ----- -0.904 0.774 ----- 0.472
RESID 37 (T): -1.060 0.011 0.617 0.243 -0.454 0.296
RESID 38 (V): 0.825 0.045 1.499 0.238 -0.044 0.342
RESID 39 (M): 1.483 0.019 1.086 0.091 -1.127 0.466
RESID 40 (R): -0.221 0.519 2.383 -0.033 -1.116 0.770
RESID 41 (S): 3.917 0.138 -0.477 0.890 -0.401 0.433
RESID 42 (L): -0.557 0.079 0.516 -0.318 -0.487 0.029
RESID 43 (G): -0.104 ----- -0.091 0.637 ----- 0.228
RESID 44 (Q): -1.654 -0.058 -0.806 0.045 -0.440 0.109
RESID 45 (N): -3.365 0.163 ----- 0.042 -0.044 0.166
RESID 46 (P): ----- -0.063 1.283 -0.134 -1.293 -----
RESID 47 (T): -2.761 0.041 -1.150 0.346 -0.630 0.238
RESID 48 (E): -4.338 -0.002 0.738 -0.440 -0.790 -0.226
RESID 49 (A): -0.788 0.048 0.414 -0.292 -0.411 0.583
RESID 50 (E): -0.777 0.018 0.995 -0.301 -0.164 0.058
RESID 51 (L): 1.903 0.028 -0.787 0.398 1.769 0.395
RESID 52 (Q): 0.207 -0.131 0.109 -1.194 -0.094 0.111
RESID 53 (D): -0.850 -0.072 0.043 0.352 -0.591 0.338
RESID 54 (M): 0.655 -0.331 -0.175 0.002 0.243 -0.124
RESID 55 (I): -2.333 -0.124 0.053 -0.348 -1.155 0.057
RESID 56 (N): 0.735 0.028 0.463 -0.691 -0.762 0.243
RESID 57 (E): -0.804 -0.156 -0.376 0.432 -0.182 -0.353
RESID 58 (V): -3.982 0.238 -0.180 -1.893 0.160 -0.347
RESID 59 (D): -1.184 -0.223 0.328 0.186 0.043 -0.309
RESID 60 (A): -17.391 0.107 0.263 -0.105 -0.033 0.566
RESID 61 (D): -1.827 0.041 0.355 -1.339 -1.425 0.105
RESID 62 (G): -1.906 ----- -0.117 1.117 ----- -0.501
RESID 63 (N): -0.595 -0.099 0.258 -0.422 -2.113 -0.335
RESID 64 (G): 3.628 ----- -0.009 0.136 ----- 2.391
RESID 65 (T): -4.480 0.092 -0.013 -1.978 -0.680 -0.430
RESID 66 (I): 0.247 0.774 0.416 -1.450 0.021 0.523
RESID 67 (D): 2.264 0.332 -0.403 -0.172 -1.952 0.292
RESID 68 (F): -3.499 0.114 ----- 0.392 -1.336 0.010
RESID 69 (P): ----- -0.117 1.248 0.615 -0.527 -----
RESID 70 (E): -0.933 0.007 -0.261 -0.627 -0.084 0.208
RESID 71 (F): 1.767 -0.248 0.222 -0.343 0.273 0.737
RESID 72 (L): 0.673 -0.724 0.658 0.038 -0.180 0.423
RESID 73 (T): 2.341 -0.432 0.380 1.389 -1.316 0.217
RESID 74 (M): -0.742 -0.446 0.529 0.794 0.498 -0.067
RESID 75 (M): 0.554 -0.159 0.928 -1.888 -0.052 0.065
RESID 76 (A): -0.100 0.040 0.449 -0.527 -0.441 0.165
RESID 77 (R): 0.384 -0.090 1.105 0.085 -0.255 0.131
RESID 78 (K): 1.255 -0.096 0.231 0.863 -0.388 0.464
RESID 79 (M): -0.289 0.155 -0.330 -1.942 -0.053 -0.052
RESID 80 (K): -0.178 -0.013 1.152 0.677 1.522 -0.167
RESID 81 (D): -0.711 0.185 -0.181 -0.476 -0.102 0.169
RESID 82 (T): 1.849 0.282 -0.741 -0.394 1.805 -0.294
RESID 83 (D): 1.950 0.402 -1.027 -1.582 0.663 -0.257
RESID 84 (S): 0.023 0.275 -1.005 -2.253 0.879 0.035
RESID 85 (E): 1.630 0.162 -1.034 -0.693 0.540 0.348
RESID 86 (E): -1.061 -0.028 0.204 0.362 -0.348 0.296
RESID 87 (E): -1.194 -0.009 0.766 -0.270 -0.307 0.376
RESID 88 (L): 3.587 0.100 -0.618 0.269 0.108 -0.051
RESID 89 (R): 0.497 -0.048 0.855 -0.446 -0.461 0.048
RESID 90 (E): -0.714 0.039 -0.253 -0.673 -0.797 -0.047
RESID 91 (A): 0.035 0.027 0.221 -0.159 -0.703 0.099
RESID 92 (F): 0.341 -0.752 -0.437 -0.066 -0.208 0.183
RESID 93 (R): -2.511 -0.107 0.551 -0.254 -0.469 0.558
RESID 94 (V): -2.184 -0.010 -0.158 -0.489 -0.246 -0.116
RESID 95 (E): 1.613 -0.098 0.140 0.254 -1.534 -0.624
RESID 96 (D): -1.644 -0.422 0.990 -0.497 -1.606 0.051
RESID 97 (K): 2.936 -0.080 0.758 0.255 0.153 -0.332
RESID 98 (D): -0.903 0.145 0.412 -1.389 -0.359 0.175
RESID 99 (G): -0.199 ----- 0.370 1.141 ----- -0.128
RESID 100 (N): 1.059 -0.081 -0.320 0.364 -1.265 0.070
RESID 101 (G): 4.735 ----- -0.741 -0.587 ----- 2.614
RESID 102 (Y): 1.446 -0.305 1.236 0.562 1.914 -0.093
RESID 103 (I): 5.342 0.222 -0.228 0.664 -1.624 1.895
RESID 104 (S): 3.017 -0.293 -0.009 0.598 0.837 0.674
RESID 105 (A): -1.796 -0.145 0.466 0.099 -0.950 0.146
RESID 106 (A): -2.020 0.049 1.951 0.306 -0.276 0.192
RESID 107 (E): 0.039 0.038 0.644 0.014 -0.484 -0.088
RESID 108 (L): 2.834 0.060 -0.434 -0.510 -0.078 0.789
RESID 109 (R): -0.965 -0.133 0.259 0.141 -0.297 0.732
RESID 110 (I): 0.882 -0.115 0.535 0.949 -0.192 -0.114
RESID 111 (V): -1.062 -0.107 1.488 0.491 -0.444 0.334
RESID 112 (M): -1.467 0.153 0.384 -0.493 -0.652 0.179
RESID 113 (T): 4.986 0.251 1.354 0.178 0.272 0.390
RESID 114 (N): 2.736 -0.036 -0.604 0.410 -0.972 0.738
RESID 115 (R): -1.195 0.157 -0.947 -0.868 0.145 -0.290
RESID 116 (G): 0.896 ----- -0.337 -0.276 ----- 0.157
RESID 117 (E): 0.116 -0.026 0.102 0.391 0.541 -0.126
RESID 118 (K): 4.353 0.263 -0.466 -1.596 -0.134 0.732
RESID 119 (L): -1.903 0.174 0.942 0.526 0.433 -0.101
RESID 120 (T): -2.372 0.327 0.316 -2.245 1.024 0.879
RESID 121 (D): -1.001 -0.091 0.802 0.458 -1.814 0.154
RESID 122 (E): 0.798 0.102 0.968 0.589 -0.572 0.408
RESID 123 (E): 2.490 -0.068 0.859 -0.072 1.174 -0.815
RESID 124 (V): 7.872 -0.330 -0.223 1.111 0.307 0.176
RESID 125 (D): -0.302 -0.104 1.328 0.232 -0.886 0.260
RESID 126 (E): 0.223 -0.028 -1.038 -0.049 -0.094 0.036
RESID 127 (M): 1.591 -0.217 1.002 0.350 -0.286 0.443
RESID 128 (I): 1.956 -0.216 -0.636 -0.610 -0.506 0.458
RESID 129 (R): 1.978 -0.252 0.797 1.067 -0.343 0.722
RESID 130 (E): -1.958 -0.037 -0.343 -0.709 0.071 0.131
RESID 131 (T): 1.196 -0.112 0.706 -0.550 -1.175 -0.060
RESID 132 (D): 0.773 -0.279 -1.323 1.096 -2.208 0.082
RESID 133 (I): 3.430 -0.073 1.200 0.460 -0.162 -0.079
RESID 134 (D): -1.881 -0.007 0.860 -0.653 -0.803 0.418
RESID 135 (G): 0.189 ----- -0.170 1.205 ----- -0.430
RESID 136 (D): 0.031 -0.042 -0.322 -0.241 -1.056 0.174
RESID 137 (G): 3.621 ----- -0.506 0.206 ----- 1.914
RESID 138 (Q): -3.051 -0.464 -0.211 -1.385 -1.254 -0.213
RESID 139 (V): 0.731 0.551 0.898 0.163 0.727 0.447
RESID 140 (N): 2.548 -0.437 -1.049 -1.371 -2.815 1.161
RESID 141 (Y): -3.559 -0.381 -0.828 -1.321 -1.126 -0.625
RESID 142 (E): 1.703 -0.335 2.281 0.870 -0.050 -0.662
RESID 143 (E): 2.494 -0.252 0.347 0.751 -0.552 0.876
RESID 144 (F): -0.353 -0.255 -0.799 0.055 0.267 -0.276
RESID 145 (V): 0.606 -0.241 2.358 1.377 -0.245 0.830
RESID 146 (Q): 0.370 0.034 -0.109 -0.800 -0.625 0.221
RESID 147 (R): -0.634 0.159 -0.476 -1.692 0.240 0.133
RESID 148 (M): -1.774 0.068 -0.727 -1.564 0.328 0.588
RESID 149 (T): -4.011 0.261 -1.968 -3.615 0.899 -0.300
RESID 150 (A): 3.420 0.178 ----- -0.202 -0.745 -0.222
DATA CS_STAT_INFO N RMS: 3.247 ppm Count: 146 Average Difference: -0.278 +/- 3.246 ppm
DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 160 Average Difference: -0.008 +/- 0.257 ppm
DATA CS_STAT_INFO C RMS: 0.812 ppm Count: 146 Average Difference: -0.204 +/- 0.789 ppm
DATA CS_STAT_INFO CA RMS: 0.899 ppm Count: 149 Average Difference: 0.195 +/- 0.880 ppm
DATA CS_STAT_INFO CB RMS: 0.877 ppm Count: 138 Average Difference: 0.315 +/- 0.821 ppm
DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 147 Average Difference: -0.203 +/- 0.537 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.421 4.421 5.116 -0.695
RESID 2 (L): C 177.129 177.129 175.600 1.529
RESID 2 (L): CA 55.122 55.122 54.777 0.345
RESID 2 (L): CB 42.453 42.453 42.996 -0.543
RESID 2 (L): H 8.641 8.641 8.609 0.032
RESID 3 (M): N 120.143 120.143 123.394 -3.251
RESID 3 (M): HA 4.451 4.451 4.635 -0.184
RESID 3 (M): C 176.835 176.835 176.986 -0.151
RESID 3 (M): CA 55.160 55.160 55.244 -0.084
RESID 3 (M): CB 32.584 32.584 32.708 -0.124
RESID 3 (M): H 8.396 8.396 8.581 -0.185
RESID 4 (A): N 123.344 123.344 122.909 0.435
RESID 4 (A): HA 4.060 4.060 3.970 0.090
RESID 4 (A): C 177.922 177.922 177.716 0.206
RESID 4 (A): CA 53.550 53.550 54.318 -0.768
RESID 4 (A): CB 18.556 18.556 18.513 0.043
RESID 4 (A): H 8.396 8.396 8.519 -0.123
RESID 5 (D): N 116.052 116.052 116.072 -0.020
RESID 5 (D): HA 4.509 4.509 4.494 0.015
RESID 5 (D): C 176.366 176.366 177.616 -1.250
RESID 5 (D): CA 54.623 54.623 55.819 -1.196
RESID 5 (D): CB 40.263 40.263 40.714 -0.451
RESID 5 (D): H 8.114 8.114 8.489 -0.374
RESID 6 (Q): N 117.717 117.717 118.032 -0.315
RESID 6 (Q): HA 4.377 4.377 4.221 0.155
RESID 6 (Q): C 175.842 175.842 176.547 -0.705
RESID 6 (Q): CA 55.311 55.311 56.408 -1.097
RESID 6 (Q): CB 29.590 29.590 29.111 0.479
RESID 6 (Q): H 7.935 7.935 7.869 0.066
RESID 7 (L): N 121.086 121.086 120.498 0.588
RESID 7 (L): HA 4.676 4.676 4.518 0.158
RESID 7 (L): C 177.496 177.496 176.856 0.640
RESID 7 (L): CA 54.065 54.065 54.553 -0.489
RESID 7 (L): CB 43.268 43.268 42.687 0.581
RESID 7 (L): H 7.713 7.713 7.778 -0.065
RESID 8 (T): N 112.688 112.688 109.008 3.680
RESID 8 (T): HA 4.475 4.475 4.660 -0.185
RESID 8 (T): C 175.511 175.511 175.500 0.011
RESID 8 (T): CA 60.256 60.256 59.672 0.584
RESID 8 (T): CB 71.019 71.019 70.870 0.149
RESID 8 (T): H 8.800 8.800 7.931 0.869
RESID 9 (E): N 120.380 120.380 120.075 0.305
RESID 9 (E): HA 3.980 3.980 4.100 -0.120
RESID 9 (E): C 179.492 179.492 178.395 1.097
RESID 9 (E): CA 59.926 59.926 59.037 0.889
RESID 9 (E): CB 28.925 28.925 29.507 -0.582
RESID 9 (E): H 9.040 9.040 9.003 0.037
RESID 10 (E): N 119.361 119.361 118.471 0.890
RESID 10 (E): HA 4.074 4.074 4.069 0.005
RESID 10 (E): C 179.185 179.185 179.151 0.034
RESID 10 (E): CA 59.767 59.767 59.178 0.589
RESID 10 (E): CB 28.796 28.796 29.075 -0.279
RESID 10 (E): H 8.729 8.729 7.857 0.872
RESID 11 (Q): N 120.302 120.302 118.633 1.669
RESID 11 (Q): HA 3.868 3.868 4.095 -0.227
RESID 11 (Q): C 178.318 178.318 178.572 -0.254
RESID 11 (Q): CA 58.384 58.384 57.917 0.466
RESID 11 (Q): CB 28.885 28.885 28.762 0.123
RESID 11 (Q): H 7.747 7.747 7.496 0.251
RESID 12 (I): N 119.533 119.533 120.870 -1.337
RESID 12 (I): HA 3.718 3.718 3.899 -0.181
RESID 12 (I): C 177.731 177.731 177.673 0.058
RESID 12 (I): CA 65.959 65.959 65.330 0.629
RESID 12 (I): CB 37.511 37.511 37.701 -0.190
RESID 12 (I): H 8.456 8.456 8.040 0.416
RESID 13 (A): N 121.161 121.161 121.761 -0.600
RESID 13 (A): HA 4.139 4.139 4.030 0.109
RESID 13 (A): C 181.019 181.019 178.676 2.343
RESID 13 (A): CA 55.123 55.123 55.351 -0.228
RESID 13 (A): CB 17.504 17.504 18.273 -0.769
RESID 13 (A): H 8.018 8.018 7.915 0.103
RESID 14 (E): N 119.619 119.619 117.175 2.444
RESID 14 (E): HA 4.164 4.164 4.171 -0.007
RESID 14 (E): C 180.534 180.534 178.808 1.726
RESID 14 (E): CA 59.124 59.124 58.249 0.875
RESID 14 (E): CB 28.853 28.853 29.468 -0.615
RESID 14 (E): H 7.792 7.792 7.689 0.103
RESID 15 (F): N 120.089 120.089 121.134 -1.045
RESID 15 (F): HA 5.064 5.064 4.506 0.558
RESID 15 (F): C 178.700 178.700 177.785 0.915
RESID 15 (F): CA 58.857 58.857 60.231 -1.374
RESID 15 (F): CB 37.476 37.476 38.938 -1.462
RESID 15 (F): H 8.587 8.587 8.155 0.432
RESID 16 (K): N 123.715 123.715 120.046 3.669
RESID 16 (K): HA 4.045 4.045 4.262 -0.217
RESID 16 (K): C 179.327 179.327 178.458 0.869
RESID 16 (K): CA 59.870 59.870 59.923 -0.053
RESID 16 (K): CB 31.573 31.573 31.861 -0.288
RESID 16 (K): H 9.256 9.256 8.458 0.798
RESID 17 (E): N 120.262 120.262 119.728 0.534
RESID 17 (E): HA 4.156 4.156 4.132 0.024
RESID 17 (E): C 179.456 179.456 178.867 0.589
RESID 17 (E): CA 59.007 59.007 58.970 0.037
RESID 17 (E): CB 28.809 28.809 28.975 -0.166
RESID 17 (E): H 7.774 7.774 8.015 -0.241
RESID 18 (A): N 122.590 122.590 122.593 -0.003
RESID 18 (A): HA 4.315 4.315 3.913 0.402
RESID 18 (A): C 179.060 179.060 178.921 0.139
RESID 18 (A): CA 54.829 54.829 54.646 0.183
RESID 18 (A): CB 17.798 17.798 18.163 -0.365
RESID 18 (A): H 8.001 8.001 7.636 0.365
RESID 19 (F): N 119.363 119.363 118.720 0.643
RESID 19 (F): HA 3.234 3.234 3.281 -0.047
RESID 19 (F): C 177.290 177.290 177.108 0.182
RESID 19 (F): CA 61.757 61.757 60.626 1.131
RESID 19 (F): CB 39.138 39.138 38.891 0.248
RESID 19 (F): H 8.859 8.859 8.141 0.718
RESID 20 (S): N 112.556 112.556 114.450 -1.894
RESID 20 (S): HA 4.142 4.142 4.000 0.142
RESID 20 (S): C 174.955 174.955 175.978 -1.023
RESID 20 (S): CA 61.007 61.007 61.272 -0.265
RESID 20 (S): CB 62.960 62.960 63.429 -0.469
RESID 20 (S): H 7.934 7.934 7.884 0.050
RESID 21 (L): N 120.816 120.816 121.496 -0.680
RESID 21 (L): HA 4.016 4.016 4.113 -0.097
RESID 21 (L): C 178.010 178.010 178.476 -0.466
RESID 21 (L): CA 56.795 56.795 57.302 -0.507
RESID 21 (L): CB 41.132 41.132 42.120 -0.987
RESID 21 (L): H 7.434 7.434 7.329 0.105
RESID 22 (F): N 115.049 115.049 113.829 1.220
RESID 22 (F): HA 4.244 4.244 4.294 -0.050
RESID 22 (F): C 176.762 176.762 177.036 -0.274
RESID 22 (F): CA 59.020 59.020 57.115 1.905
RESID 22 (F): CB 40.730 40.730 38.442 2.288
RESID 22 (F): H 7.326 7.326 7.898 -0.572
RESID 23 (D): N 117.496 117.496 119.422 -1.926
RESID 23 (D): HA 4.551 4.551 4.807 -0.256
RESID 23 (D): C 177.167 177.167 176.432 0.735
RESID 23 (D): CA 52.041 52.041 53.318 -1.277
RESID 23 (D): CB 38.598 38.598 39.548 -0.950
RESID 23 (D): H 7.851 7.851 7.581 0.270
RESID 24 (K): N 124.470 124.470 123.278 1.192
RESID 24 (K): HA 3.984 3.984 4.030 -0.046
RESID 24 (K): C 178.127 178.127 177.746 0.381
RESID 24 (K): CA 58.158 58.158 58.390 -0.232
RESID 24 (K): CB 32.383 32.383 32.329 0.054
RESID 24 (K): H 7.687 7.687 7.806 -0.119
RESID 25 (D): N 113.822 113.822 117.076 -3.254
RESID 25 (D): HA 4.606 4.606 4.465 0.141
RESID 25 (D): C 177.687 177.687 177.259 0.428
RESID 25 (D): CA 52.459 52.459 53.847 -1.388
RESID 25 (D): CB 39.191 39.191 39.875 -0.684
RESID 25 (D): H 8.067 8.067 7.838 0.229
RESID 26 (G): N 109.208 109.208 108.998 0.210
RESID 26 (G): C 175.132 175.132 175.138 -0.006
RESID 26 (G): CA 46.874 46.874 46.120 0.754
RESID 26 (G): H 7.698 7.698 7.489 0.209
RESID 27 (D): N 120.603 120.603 119.786 0.817
RESID 27 (D): HA 4.523 4.523 4.634 -0.111
RESID 27 (D): C 177.452 177.452 177.703 -0.251
RESID 27 (D): CA 53.493 53.493 53.324 0.169
RESID 27 (D): CB 40.248 40.248 41.345 -1.097
RESID 27 (D): H 8.397 8.397 8.380 0.017
RESID 28 (G): N 113.187 113.187 109.355 3.832
RESID 28 (G): C 173.679 173.679 173.506 0.173
RESID 28 (G): CA 45.181 45.181 45.329 -0.148
RESID 28 (G): H 10.648 10.648 8.375 2.273
RESID 29 (T): N 112.865 112.865 109.957 2.908
RESID 29 (T): HA 5.310 5.310 5.091 0.219
RESID 29 (T): C 172.872 172.872 173.277 -0.405
RESID 29 (T): CA 59.764 59.764 60.332 -0.568
RESID 29 (T): CB 72.319 72.319 71.860 0.459
RESID 29 (T): H 8.144 8.144 8.242 -0.098
RESID 30 (I): N 127.035 127.035 126.969 0.066
RESID 30 (I): HA 4.980 4.980 4.613 0.367
RESID 30 (I): C 176.072 176.072 176.473 -0.401
RESID 30 (I): CA 60.144 60.144 60.396 -0.252
RESID 30 (I): CB 39.302 39.302 38.414 0.888
RESID 30 (I): H 9.821 9.821 8.838 0.983
RESID 31 (T): N 116.509 116.509 119.045 -2.536
RESID 31 (T): HA 4.800 4.800 4.680 0.120
RESID 31 (T): C 176.542 176.542 176.342 0.200
RESID 31 (T): CA 59.396 59.396 60.443 -1.047
RESID 31 (T): CB 72.162 72.162 70.333 1.829
RESID 31 (T): H 8.469 8.469 8.774 -0.305
RESID 32 (T): N 112.790 112.790 112.843 -0.053
RESID 32 (T): HA 3.803 3.803 3.893 -0.090
RESID 32 (T): C 177.188 177.188 176.710 0.478
RESID 32 (T): CA 66.253 66.253 66.491 -0.238
RESID 32 (T): CB 67.459 67.459 68.707 -1.248
RESID 32 (T): H 9.128 9.128 8.873 0.255
RESID 33 (K): N 120.844 120.844 121.380 -0.536
RESID 33 (K): HA 4.148 4.148 4.047 0.101
RESID 33 (K): C 179.880 179.880 178.701 1.179
RESID 33 (K): CA 58.939 58.939 59.325 -0.386
RESID 33 (K): CB 32.235 32.235 32.320 -0.085
RESID 33 (K): H 7.695 7.695 8.248 -0.553
RESID 34 (E): N 121.463 121.463 119.626 1.837
RESID 34 (E): HA 4.068 4.068 4.044 0.024
RESID 34 (E): C 179.140 179.140 179.025 0.115
RESID 34 (E): CA 59.139 59.139 59.099 0.040
RESID 34 (E): CB 29.545 29.545 29.721 -0.176
RESID 34 (E): H 7.687 7.687 7.577 0.110
RESID 35 (L): N 120.583 120.583 120.504 0.079
RESID 35 (L): HA 4.123 4.123 4.003 0.120
RESID 35 (L): C 178.934 178.934 178.734 0.200
RESID 35 (L): CA 57.827 57.827 57.821 0.006
RESID 35 (L): CB 42.380 42.380 41.742 0.638
RESID 35 (L): H 8.745 8.745 8.373 0.372
RESID 36 (G): N 128.127 128.127 105.246 22.881
RESID 36 (G): C 175.177 175.177 175.971 -0.794
RESID 36 (G): CA 48.003 48.003 47.525 0.478
RESID 36 (G): H 8.670 8.670 8.083 0.587
RESID 37 (T): N 117.925 117.925 118.804 -0.879
RESID 37 (T): HA 3.938 3.938 4.018 -0.080
RESID 37 (T): C 177.137 177.137 176.773 0.364
RESID 37 (T): CA 66.648 66.648 66.491 0.157
RESID 37 (T): CB 68.383 68.383 68.492 -0.109
RESID 37 (T): H 7.930 7.930 7.421 0.509
RESID 38 (V): N 122.046 122.046 121.844 0.202
RESID 38 (V): HA 3.523 3.523 3.649 -0.126
RESID 38 (V): C 179.243 179.243 177.993 1.250
RESID 38 (V): CA 65.962 65.962 65.835 0.127
RESID 38 (V): CB 31.070 31.070 30.695 0.375
RESID 38 (V): H 7.643 7.643 7.805 -0.162
RESID 39 (M): N 118.442 118.442 117.381 1.061
RESID 39 (M): HA 4.133 4.133 4.068 0.065
RESID 39 (M): C 179.125 179.125 178.348 0.777
RESID 39 (M): CA 58.886 58.886 57.134 1.752
RESID 39 (M): CB 31.211 31.211 31.197 0.014
RESID 39 (M): H 8.497 8.497 7.887 0.610
RESID 40 (R): N 118.929 118.929 119.750 -0.821
RESID 40 (R): HA 4.833 4.833 4.125 0.708
RESID 40 (R): C 181.224 181.224 178.949 2.275
RESID 40 (R): CA 58.886 58.886 59.657 -0.771
RESID 40 (R): CB 28.835 28.835 30.097 -1.262
RESID 40 (R): H 8.536 8.536 8.030 0.506
RESID 41 (S): N 118.832 118.832 115.700 3.132
RESID 41 (S): HA 4.425 4.425 4.263 0.162
RESID 41 (S): C 174.839 174.839 175.374 -0.535
RESID 41 (S): CA 61.249 61.249 60.655 0.594
RESID 41 (S): CB 62.464 62.464 62.988 -0.524
RESID 41 (S): H 7.925 7.925 7.446 0.479
RESID 42 (L): N 120.676 120.676 120.194 0.482
RESID 42 (L): HA 4.517 4.517 4.382 0.135
RESID 42 (L): C 177.540 177.540 177.389 0.151
RESID 42 (L): CA 54.232 54.232 54.671 -0.439
RESID 42 (L): CB 41.670 41.670 41.397 0.273
RESID 42 (L): H 7.395 7.395 7.496 -0.101
RESID 43 (G): N 106.840 106.840 108.006 -1.166
RESID 43 (G): C 174.384 174.384 174.106 0.278
RESID 43 (G): CA 45.308 45.308 45.172 0.136
RESID 43 (G): H 7.885 7.885 7.501 0.384
RESID 44 (Q): N 118.414 118.414 122.243 -3.829
RESID 44 (Q): HA 4.502 4.502 4.408 0.094
RESID 44 (Q): C 174.134 174.134 174.580 -0.446
RESID 44 (Q): CA 54.184 54.184 54.057 0.127
RESID 44 (Q): CB 30.274 30.274 29.236 1.038
RESID 44 (Q): H 7.805 7.805 7.590 0.215
RESID 45 (N): N 116.265 116.265 125.777 -9.512
RESID 45 (N): HA 5.201 5.201 4.757 0.444
RESID 45 (N): CA 50.957 50.957 51.818 -0.861
RESID 45 (N): CB 38.909 38.909 38.595 0.314
RESID 45 (N): H 8.733 8.733 8.436 0.297
RESID 46 (P): HA 4.787 4.787 4.670 0.117
RESID 46 (P): C 177.745 177.745 175.692 2.053
RESID 46 (P): CA 62.105 62.105 62.169 -0.064
RESID 46 (P): CB 31.703 31.703 32.973 -1.270
RESID 47 (T): N 112.958 112.958 113.049 -0.091
RESID 47 (T): HA 4.451 4.451 4.600 -0.149
RESID 47 (T): C 175.159 175.159 175.848 -0.689
RESID 47 (T): CA 60.078 60.078 58.967 1.111
RESID 47 (T): CB 71.001 71.001 70.858 0.143
RESID 47 (T): H 8.767 8.767 7.853 0.914
RESID 48 (E): N 120.607 120.607 123.539 -2.932
RESID 48 (E): HA 4.006 4.006 3.987 0.019
RESID 48 (E): C 178.949 178.949 178.016 0.933
RESID 48 (E): CA 59.741 59.741 59.249 0.492
RESID 48 (E): CB 28.692 28.692 28.815 -0.123
RESID 48 (E): H 8.824 8.824 8.871 -0.047
RESID 49 (A): N 120.678 120.678 121.608 -0.930
RESID 49 (A): HA 4.119 4.119 4.068 0.051
RESID 49 (A): C 180.226 180.226 179.929 0.297
RESID 49 (A): CA 54.716 54.716 54.772 -0.056
RESID 49 (A): CB 17.873 17.873 18.177 -0.304
RESID 49 (A): H 8.279 8.279 8.025 0.254
RESID 50 (E): N 118.703 118.703 118.795 -0.092
RESID 50 (E): HA 4.052 4.052 4.086 -0.034
RESID 50 (E): C 180.182 180.182 179.215 0.967
RESID 50 (E): CA 58.857 58.857 58.994 -0.137
RESID 50 (E): CB 29.368 29.368 29.210 0.157
RESID 50 (E): H 7.712 7.712 7.716 -0.004
RESID 51 (L): N 120.420 120.420 119.097 1.323
RESID 51 (L): HA 4.094 4.094 4.194 -0.100
RESID 51 (L): C 178.494 178.494 179.551 -1.057
RESID 51 (L): CA 57.679 57.679 56.842 0.837
RESID 51 (L): CB 42.056 42.056 40.418 1.638
RESID 51 (L): H 8.192 8.192 7.510 0.682
RESID 52 (Q): N 118.200 118.200 119.502 -1.302
RESID 52 (Q): HA 3.838 3.838 4.011 -0.173
RESID 52 (Q): C 178.518 178.518 178.096 0.422
RESID 52 (Q): CA 58.197 58.197 58.769 -0.572
RESID 52 (Q): CB 27.904 27.904 28.007 -0.103
RESID 52 (Q): H 8.212 8.212 7.889 0.323
RESID 53 (D): N 119.922 119.922 119.851 0.071
RESID 53 (D): HA 4.430 4.430 4.436 -0.006
RESID 53 (D): C 178.635 178.635 178.318 0.317
RESID 53 (D): CA 57.262 57.262 57.190 0.072
RESID 53 (D): CB 39.962 39.962 41.087 -1.125
RESID 53 (D): H 8.108 8.108 7.806 0.302
RESID 54 (M): N 119.290 119.290 118.370 0.920
RESID 54 (M): HA 4.044 4.044 4.180 -0.136
RESID 54 (M): C 178.876 178.876 179.060 -0.184
RESID 54 (M): CA 59.108 59.108 58.843 0.265
RESID 54 (M): CB 32.930 32.930 32.704 0.226
RESID 54 (M): H 7.865 7.865 7.676 0.189
RESID 55 (I): N 118.056 118.056 121.213 -3.157
RESID 55 (I): HA 3.515 3.515 3.630 -0.115
RESID 55 (I): C 177.760 177.760 177.373 0.387
RESID 55 (I): CA 64.480 64.480 65.171 -0.691
RESID 55 (I): CB 36.980 36.980 37.911 -0.931
RESID 55 (I): H 7.710 7.710 7.922 -0.212
RESID 56 (N): N 117.688 117.688 117.944 -0.256
RESID 56 (N): HA 4.392 4.392 4.459 -0.067
RESID 56 (N): C 177.393 177.393 177.354 0.039
RESID 56 (N): CA 55.586 55.586 55.654 -0.068
RESID 56 (N): CB 37.655 37.655 37.842 -0.187
RESID 56 (N): H 8.606 8.606 8.070 0.536
RESID 57 (E): N 116.316 116.316 117.927 -1.611
RESID 57 (E): HA 4.043 4.043 4.173 -0.130
RESID 57 (E): C 177.569 177.569 177.830 -0.261
RESID 57 (E): CA 58.632 58.632 58.314 0.318
RESID 57 (E): CB 30.099 30.099 29.736 0.363
RESID 57 (E): H 7.580 7.580 7.863 -0.283
RESID 58 (V): N 108.390 108.390 111.569 -3.179
RESID 58 (V): HA 4.482 4.482 4.180 0.302
RESID 58 (V): C 175.749 175.749 175.643 0.106
RESID 58 (V): CA 60.417 60.417 62.302 -1.885
RESID 58 (V): CB 32.366 32.366 32.949 -0.583
RESID 58 (V): H 7.219 7.219 7.430 -0.211
RESID 59 (D): N 121.728 121.728 120.339 1.389
RESID 59 (D): HA 4.642 4.642 4.769 -0.127
RESID 59 (D): C 176.219 176.219 175.572 0.647
RESID 59 (D): CA 53.468 53.468 54.519 -1.051
RESID 59 (D): CB 39.865 39.865 42.249 -2.384
RESID 59 (D): H 7.674 7.674 7.814 -0.140
RESID 60 (A): N 109.214 109.214 129.291 -20.077
RESID 60 (A): HA 4.216 4.216 4.171 0.045
RESID 60 (A): C 178.626 178.626 178.616 0.010
RESID 60 (A): CA 53.985 53.985 53.716 0.269
RESID 60 (A): CB 19.146 19.146 20.108 -0.962
RESID 60 (A): H 8.481 8.481 8.547 -0.066
RESID 61 (D): N 113.667 113.667 116.585 -2.918
RESID 61 (D): HA 4.623 4.623 4.453 0.170
RESID 61 (D): C 177.848 177.848 177.964 -0.116
RESID 61 (D): CA 52.411 52.411 54.285 -1.874
RESID 61 (D): CB 39.551 39.551 40.800 -1.249
RESID 61 (D): H 8.158 8.158 8.015 0.143
RESID 62 (G): N 108.314 108.314 108.592 -0.278
RESID 62 (G): C 174.933 174.933 175.487 -0.554
RESID 62 (G): CA 46.942 46.942 45.898 1.044
RESID 62 (G): H 7.585 7.585 8.271 -0.686
RESID 63 (N): N 118.384 118.384 119.351 -0.967
RESID 63 (N): HA 4.657 4.657 4.674 -0.017
RESID 63 (N): C 176.835 176.835 176.724 0.111
RESID 63 (N): CA 52.223 52.223 52.896 -0.673
RESID 63 (N): CB 37.366 37.366 39.204 -1.838
RESID 63 (N): H 8.086 8.086 8.555 -0.469
RESID 64 (G): N 113.412 113.412 109.741 3.671
RESID 64 (G): C 173.254 173.254 173.473 -0.219
RESID 64 (G): CA 45.397 45.397 45.217 0.180
RESID 64 (G): H 10.618 10.618 8.348 2.270
RESID 65 (T): N 108.877 108.877 113.888 -5.011
RESID 65 (T): HA 4.766 4.766 4.676 0.090
RESID 65 (T): C 173.195 173.195 173.382 -0.187
RESID 65 (T): CA 59.301 59.301 61.298 -1.997
RESID 65 (T): CB 71.695 71.695 72.671 -0.976
RESID 65 (T): H 7.684 7.684 8.228 -0.544
RESID 66 (I): N 123.673 123.673 123.956 -0.283
RESID 66 (I): HA 5.190 5.190 4.384 0.806
RESID 66 (I): C 175.529 175.529 174.936 0.593
RESID 66 (I): CA 59.684 59.684 61.279 -1.595
RESID 66 (I): CB 39.417 39.417 39.258 0.159
RESID 66 (I): H 8.912 8.912 8.429 0.483
RESID 67 (D): N 128.135 128.135 126.953 1.182
RESID 67 (D): HA 5.384 5.384 5.176 0.208
RESID 67 (D): C 176.322 176.322 176.667 -0.345
RESID 67 (D): CA 51.843 51.843 51.825 0.018
RESID 67 (D): CB 41.787 41.787 43.829 -2.042
RESID 67 (D): H 8.824 8.824 8.463 0.361
RESID 68 (F): N 118.627 118.627 123.493 -4.866
RESID 68 (F): HA 4.024 4.024 3.391 0.633
RESID 68 (F): CA 63.170 63.170 62.462 0.707
RESID 68 (F): CB 35.601 35.601 36.718 -1.117
RESID 68 (F): H 8.943 8.943 9.095 -0.152
RESID 69 (P): HA 3.876 3.876 3.942 -0.066
RESID 69 (P): C 180.037 180.037 178.857 1.180
RESID 69 (P): CA 66.392 66.392 65.841 0.551
RESID 69 (P): CB 30.374 30.374 31.012 -0.637
RESID 70 (E): N 117.615 117.615 118.462 -0.847
RESID 70 (E): HA 4.108 4.108 4.123 -0.015
RESID 70 (E): C 178.773 178.773 178.896 -0.123
RESID 70 (E): CA 58.566 58.566 58.577 -0.011
RESID 70 (E): CB 29.026 29.026 29.020 0.006
RESID 70 (E): H 7.969 7.969 7.726 0.243
RESID 71 (F): N 123.460 123.460 122.686 0.774
RESID 71 (F): HA 3.974 3.974 4.265 -0.291
RESID 71 (F): C 177.041 177.041 176.194 0.847
RESID 71 (F): CA 61.027 61.027 61.191 -0.164
RESID 71 (F): CB 39.707 39.707 39.434 0.273
RESID 71 (F): H 8.861 8.861 8.293 0.568
RESID 72 (L): N 118.749 118.749 117.217 1.532
RESID 72 (L): HA 3.368 3.368 3.375 -0.007
RESID 72 (L): C 178.949 178.949 179.260 -0.311
RESID 72 (L): CA 57.596 57.596 57.465 0.131
RESID 72 (L): CB 40.742 40.742 39.898 0.844
RESID 72 (L): H 8.411 8.411 7.826 0.585
RESID 73 (T): N 115.213 115.213 115.138 0.075
RESID 73 (T): HA 3.753 3.753 3.914 -0.161
RESID 73 (T): C 175.955 175.955 176.163 -0.208
RESID 73 (T): CA 66.313 66.313 66.093 0.220
RESID 73 (T): CB 68.075 68.075 68.710 -0.635
RESID 73 (T): H 7.522 7.522 7.171 0.351
RESID 74 (M): N 121.455 121.455 121.972 -0.517
RESID 74 (M): HA 3.773 3.773 3.999 -0.226
RESID 74 (M): C 178.098 178.098 177.630 0.468
RESID 74 (M): CA 58.603 58.603 59.081 -0.478
RESID 74 (M): CB 32.905 32.905 32.714 0.191
RESID 74 (M): H 7.783 7.783 7.541 0.242
RESID 75 (M): N 116.557 116.557 118.077 -1.520
RESID 75 (M): HA 3.998 3.998 3.888 0.110
RESID 75 (M): C 178.700 178.700 177.821 0.879
RESID 75 (M): CA 55.472 55.472 57.414 -1.942
RESID 75 (M): CB 30.693 30.693 31.553 -0.860
RESID 75 (M): H 8.077 8.077 8.076 0.001
RESID 76 (A): N 122.410 122.410 120.065 2.345
RESID 76 (A): HA 4.089 4.089 4.003 0.086
RESID 76 (A): C 179.683 179.683 179.115 0.568
RESID 76 (A): CA 54.376 54.376 54.008 0.368
RESID 76 (A): CB 17.779 17.779 18.090 -0.311
RESID 76 (A): H 8.303 8.303 7.284 1.019
RESID 77 (R): N 116.451 116.451 118.865 -2.414
RESID 77 (R): HA 4.102 4.102 4.076 0.026
RESID 77 (R): C 177.701 177.701 177.620 0.081
RESID 77 (R): CA 58.042 58.042 58.652 -0.610
RESID 77 (R): CB 30.008 30.008 30.236 -0.228
RESID 77 (R): H 7.622 7.622 7.655 -0.033
RESID 78 (K): N 118.021 118.021 118.055 -0.034
RESID 78 (K): HA 4.239 4.239 4.469 -0.230
RESID 78 (K): C 177.525 177.525 177.491 0.034
RESID 78 (K): CA 56.721 56.721 56.769 -0.048
RESID 78 (K): CB 32.213 32.213 32.514 -0.301
RESID 78 (K): H 7.577 7.577 7.329 0.248
RESID 79 (M): N 118.929 118.929 118.027 0.902
RESID 79 (M): HA 4.351 4.351 4.456 -0.105
RESID 79 (M): C 176.322 176.322 177.431 -1.109
RESID 79 (M): CA 56.345 56.345 54.899 1.446
RESID 79 (M): CB 32.946 32.946 31.349 1.597
RESID 79 (M): H 7.772 7.772 7.322 0.450
RESID 80 (K): N 120.686 120.686 120.219 0.467
RESID 80 (K): HA 4.327 4.327 4.110 0.217
RESID 80 (K): C 176.395 176.395 177.677 -1.282
RESID 80 (K): CA 56.144 56.144 58.100 -1.956
RESID 80 (K): CB 32.808 32.808 31.922 0.885
RESID 80 (K): H 7.955 7.955 7.808 0.147
RESID 81 (D): N 121.721 121.721 117.596 4.125
RESID 81 (D): HA 4.689 4.689 4.444 0.245
RESID 81 (D): C 176.644 176.644 178.131 -1.487
RESID 81 (D): CA 54.286 54.286 57.059 -2.773
RESID 81 (D): CB 40.793 40.793 40.866 -0.073
RESID 81 (D): H 8.341 8.341 7.635 0.706
RESID 82 (T): N 114.594 114.594 110.669 3.925
RESID 82 (T): HA 4.323 4.323 4.245 0.078
RESID 82 (T): C 174.584 174.584 176.075 -1.491
RESID 82 (T): CA 61.955 61.955 64.258 -2.303
RESID 82 (T): CB 69.586 69.586 68.857 0.729
RESID 82 (T): H 8.123 8.123 7.978 0.145
RESID 83 (D): N 123.126 123.126 122.045 1.081
RESID 83 (D): HA 4.699 4.699 4.433 0.266
RESID 83 (D): C 176.674 176.674 177.773 -1.099
RESID 83 (D): CA 54.491 54.491 56.793 -2.302
RESID 83 (D): CB 41.040 41.040 40.554 0.486
RESID 83 (D): H 8.439 8.439 7.800 0.639
RESID 84 (S): N 116.982 116.982 115.312 1.670
RESID 84 (S): HA 4.458 4.458 4.077 0.381
RESID 84 (S): C 175.393 175.393 176.251 -0.858
RESID 84 (S): CA 58.943 58.943 61.938 -2.995
RESID 84 (S): CB 63.550 63.550 62.922 0.628
RESID 84 (S): H 8.418 8.418 7.933 0.485
RESID 85 (E): N 122.632 122.632 120.085 2.547
RESID 85 (E): HA 4.211 4.211 4.009 0.202
RESID 85 (E): C 177.716 177.716 178.737 -1.021
RESID 85 (E): CA 58.539 58.539 59.312 -0.773
RESID 85 (E): CB 29.227 29.227 28.902 0.325
RESID 85 (E): H 8.504 8.504 7.911 0.593
RESID 86 (E): N 119.077 119.077 120.351 -1.274
RESID 86 (E): HA 4.061 4.061 4.118 -0.057
RESID 86 (E): C 178.885 178.885 178.746 0.139
RESID 86 (E): CA 59.365 59.365 58.602 0.763
RESID 86 (E): CB 29.065 29.065 29.403 -0.338
RESID 86 (E): H 8.333 8.333 7.841 0.492
RESID 87 (E): N 119.138 119.138 120.867 -1.729
RESID 87 (E): HA 4.146 4.146 4.087 0.059
RESID 87 (E): C 179.823 179.823 179.118 0.705
RESID 87 (E): CA 58.910 58.910 59.331 -0.421
RESID 87 (E): CB 29.266 29.266 29.651 -0.385
RESID 87 (E): H 8.130 8.130 7.743 0.387
RESID 88 (L): N 122.103 122.103 119.053 3.050
RESID 88 (L): HA 4.391 4.391 4.198 0.193
RESID 88 (L): C 178.905 178.905 179.422 -0.517
RESID 88 (L): CA 57.716 57.716 58.062 -0.346
RESID 88 (L): CB 41.861 41.861 41.873 -0.012
RESID 88 (L): H 8.152 8.152 8.188 -0.036
RESID 89 (R): N 120.092 120.092 118.737 1.355
RESID 89 (R): HA 4.050 4.050 4.126 -0.076
RESID 89 (R): C 179.507 179.507 178.970 0.537
RESID 89 (R): CA 59.411 59.411 59.819 -0.409
RESID 89 (R): CB 29.460 29.460 29.891 -0.431
RESID 89 (R): H 8.499 8.499 8.222 0.277
RESID 90 (E): N 119.315 119.315 119.468 -0.153
RESID 90 (E): HA 4.167 4.167 4.169 -0.002
RESID 90 (E): C 178.068 178.068 177.997 0.071
RESID 90 (E): CA 58.590 58.590 58.920 -0.330
RESID 90 (E): CB 28.929 28.929 29.832 -0.903
RESID 90 (E): H 8.040 8.040 7.810 0.230
RESID 91 (A): N 121.794 121.794 122.471 -0.677
RESID 91 (A): HA 4.211 4.211 4.182 0.029
RESID 91 (A): C 179.855 179.855 179.586 0.269
RESID 91 (A): CA 54.726 54.726 54.926 -0.200
RESID 91 (A): CB 17.570 17.570 18.260 -0.690
RESID 91 (A): H 7.996 7.996 8.053 -0.057
RESID 92 (F): N 119.368 119.368 119.045 0.323
RESID 92 (F): HA 3.130 3.130 3.426 -0.296
RESID 92 (F): C 176.454 176.454 177.028 -0.574
RESID 92 (F): CA 61.232 61.232 61.593 -0.361
RESID 92 (F): CB 38.927 38.927 38.800 0.127
RESID 92 (F): H 8.360 8.360 8.236 0.124
RESID 93 (R): N 117.178 117.178 118.617 -1.439
RESID 93 (R): HA 3.865 3.865 3.917 -0.052
RESID 93 (R): C 178.421 178.421 178.044 0.377
RESID 93 (R): CA 58.841 58.841 59.309 -0.468
RESID 93 (R): CB 29.906 29.906 30.167 -0.261
RESID 93 (R): H 7.895 7.895 7.530 0.365
RESID 94 (V): N 115.719 115.719 117.986 -2.267
RESID 94 (V): HA 3.600 3.600 3.587 0.013
RESID 94 (V): C 177.334 177.334 178.035 -0.701
RESID 94 (V): CA 65.032 65.032 65.672 -0.640
RESID 94 (V): CB 31.544 31.544 31.747 -0.203
RESID 94 (V): H 7.541 7.541 8.078 -0.537
RESID 95 (E): N 117.921 117.921 116.344 1.577
RESID 95 (E): HA 4.008 4.008 4.088 -0.080
RESID 95 (E): C 176.953 176.953 176.699 0.254
RESID 95 (E): CA 58.256 58.256 57.975 0.281
RESID 95 (E): CB 28.687 28.687 30.022 -1.335
RESID 95 (E): H 7.011 7.011 7.593 -0.582
RESID 96 (D): N 117.365 117.365 119.106 -1.741
RESID 96 (D): HA 4.450 4.450 4.953 -0.503
RESID 96 (D): C 177.202 177.202 176.381 0.821
RESID 96 (D): CA 51.473 51.473 52.094 -0.621
RESID 96 (D): CB 38.074 38.074 40.032 -1.958
RESID 96 (D): H 7.626 7.626 7.673 -0.047
RESID 97 (K): N 124.733 124.733 122.908 1.825
RESID 97 (K): HA 3.901 3.901 4.005 -0.104
RESID 97 (K): C 178.333 178.333 177.643 0.690
RESID 97 (K): CA 58.605 58.605 58.107 0.498
RESID 97 (K): CB 32.430 32.430 32.282 0.148
RESID 97 (K): H 7.357 7.357 7.903 -0.546
RESID 98 (D): N 114.048 114.048 114.883 -0.835
RESID 98 (D): HA 4.568 4.568 4.489 0.079
RESID 98 (D): C 177.775 177.775 177.380 0.395
RESID 98 (D): CA 52.657 52.657 54.106 -1.450
RESID 98 (D): CB 39.593 39.593 40.299 -0.706
RESID 98 (D): H 8.352 8.352 8.078 0.274
RESID 99 (G): N 109.454 109.454 110.029 -0.575
RESID 99 (G): C 175.082 175.082 174.878 0.204
RESID 99 (G): CA 46.827 46.827 45.779 1.048
RESID 99 (G): H 7.828 7.828 8.068 -0.240
RESID 100 (N): N 119.607 119.607 119.099 0.508
RESID 100 (N): HA 4.635 4.635 4.790 -0.155
RESID 100 (N): C 175.969 175.969 176.544 -0.575
RESID 100 (N): CA 52.483 52.483 52.657 -0.174
RESID 100 (N): CB 37.881 37.881 39.642 -1.761
RESID 100 (N): H 8.334 8.334 8.382 -0.048
RESID 101 (G): N 113.007 113.007 108.200 4.807
RESID 101 (G): C 172.314 172.314 172.912 -0.598
RESID 101 (G): CA 44.682 44.682 45.261 -0.579
RESID 101 (G): H 10.640 10.640 8.054 2.586
RESID 102 (Y): N 115.913 115.913 117.583 -1.670
RESID 102 (Y): HA 5.186 5.186 4.817 0.369
RESID 102 (Y): C 174.736 174.736 174.316 0.420
RESID 102 (Y): CA 55.662 55.662 57.183 -1.521
RESID 102 (Y): CB 42.801 42.801 41.822 0.980
RESID 102 (Y): H 7.610 7.610 8.454 -0.844
RESID 103 (I): N 127.698 127.698 123.466 4.232
RESID 103 (I): HA 4.816 4.816 4.579 0.237
RESID 103 (I): C 175.634 175.634 175.703 -0.069
RESID 103 (I): CA 60.438 60.438 59.768 0.670
RESID 103 (I): CB 38.919 38.919 40.022 -1.103
RESID 103 (I): H 10.228 10.228 8.361 1.867
RESID 104 (S): N 123.581 123.581 121.648 1.933
RESID 104 (S): HA 4.849 4.849 5.078 -0.229
RESID 104 (S): C 175.191 175.191 175.353 -0.162
RESID 104 (S): CA 55.499 55.499 55.087 0.412
RESID 104 (S): CB 66.371 66.371 65.116 1.255
RESID 104 (S): H 8.947 8.947 8.539 0.408
RESID 105 (A): N 122.829 122.829 124.792 -1.963
RESID 105 (A): HA 3.929 3.929 4.040 -0.111
RESID 105 (A): C 179.272 179.272 178.794 0.478
RESID 105 (A): CA 55.660 55.660 55.344 0.315
RESID 105 (A): CB 17.683 17.683 18.576 -0.892
RESID 105 (A): H 9.251 9.251 9.125 0.126
RESID 106 (A): N 118.442 118.442 120.910 -2.468
RESID 106 (A): HA 4.037 4.037 3.925 0.112
RESID 106 (A): C 181.180 181.180 179.203 1.977
RESID 106 (A): CA 54.841 54.841 54.996 -0.155
RESID 106 (A): CB 18.043 18.043 18.326 -0.283
RESID 106 (A): H 8.209 8.209 7.558 0.651
RESID 107 (E): N 118.406 118.406 118.476 -0.070
RESID 107 (E): HA 3.992 3.992 3.974 0.018
RESID 107 (E): C 179.272 179.272 179.094 0.178
RESID 107 (E): CA 59.141 59.141 59.207 -0.066
RESID 107 (E): CB 28.756 28.756 29.193 -0.437
RESID 107 (E): H 7.752 7.752 7.881 -0.129
RESID 108 (L): N 122.413 122.413 119.388 3.025
RESID 108 (L): HA 4.072 4.072 3.948 0.124
RESID 108 (L): C 178.553 178.553 178.857 -0.304
RESID 108 (L): CA 57.292 57.292 58.085 -0.793
RESID 108 (L): CB 41.443 41.443 41.614 -0.171
RESID 108 (L): H 8.793 8.793 7.888 0.905
RESID 109 (R): N 118.074 118.074 119.023 -0.949
RESID 109 (R): HA 3.857 3.857 3.956 -0.099
RESID 109 (R): C 179.140 179.140 178.820 0.320
RESID 109 (R): CA 59.786 59.786 59.360 0.426
RESID 109 (R): CB 29.824 29.824 30.148 -0.324
RESID 109 (R): H 8.421 8.421 7.729 0.692
RESID 110 (I): N 120.191 120.191 119.001 1.190
RESID 110 (I): HA 3.787 3.787 3.852 -0.065
RESID 110 (I): C 177.804 177.804 177.826 -0.022
RESID 110 (I): CA 64.553 64.553 64.174 0.379
RESID 110 (I): CB 38.058 38.058 38.280 -0.222
RESID 110 (I): H 7.401 7.401 7.539 -0.138
RESID 111 (V): N 120.330 120.330 120.363 -0.033
RESID 111 (V): HA 3.763 3.763 3.661 0.102
RESID 111 (V): C 178.802 178.802 177.371 1.431
RESID 111 (V): CA 65.690 65.690 65.895 -0.205
RESID 111 (V): CB 31.592 31.592 32.274 -0.682
RESID 111 (V): H 7.907 7.907 7.638 0.269
RESID 112 (M): N 116.794 116.794 117.149 -0.355
RESID 112 (M): HA 4.396 4.396 4.137 0.259
RESID 112 (M): C 178.890 178.890 178.477 0.413
RESID 112 (M): CA 56.719 56.719 56.784 -0.065
RESID 112 (M): CB 30.384 30.384 30.802 -0.418
RESID 112 (M): H 8.355 8.355 8.224 0.131
RESID 113 (T): N 117.282 117.282 114.984 2.298
RESID 113 (T): HA 4.187 4.187 3.934 0.253
RESID 113 (T): C 178.112 178.112 175.892 2.220
RESID 113 (T): CA 65.902 65.902 66.448 -0.546
RESID 113 (T): CB 68.642 68.642 68.651 -0.009
RESID 113 (T): H 8.314 8.314 7.774 0.540
RESID 114 (N): N 122.220 122.220 117.708 4.512
RESID 114 (N): HA 4.592 4.592 4.655 -0.063
RESID 114 (N): C 176.644 176.644 176.859 -0.215
RESID 114 (N): CA 55.154 55.154 54.696 0.459
RESID 114 (N): CB 37.596 37.596 38.053 -0.457
RESID 114 (N): H 8.483 8.483 7.730 0.753
RESID 115 (R): N 117.970 117.970 119.097 -1.127
RESID 115 (R): HA 4.429 4.429 4.315 0.114
RESID 115 (R): C 176.366 176.366 177.088 -0.722
RESID 115 (R): CA 56.399 56.399 56.722 -0.323
RESID 115 (R): CB 30.500 30.500 30.320 0.180
RESID 115 (R): H 7.776 7.776 8.171 -0.395
RESID 116 (G): N 107.547 107.547 106.702 0.845
RESID 116 (G): C 174.384 174.384 175.239 -0.855
RESID 116 (G): CA 45.207 45.207 45.742 -0.535
RESID 116 (G): H 7.968 7.968 7.625 0.343
RESID 117 (E): N 119.975 119.975 121.454 -1.479
RESID 117 (E): HA 4.406 4.406 4.380 0.026
RESID 117 (E): C 175.558 175.558 176.068 -0.510
RESID 117 (E): CA 55.177 55.177 54.608 0.569
RESID 117 (E): CB 30.400 30.400 28.708 1.692
RESID 117 (E): H 7.934 7.934 8.160 -0.226
RESID 118 (K): N 124.035 124.035 119.209 4.826
RESID 118 (K): HA 4.404 4.404 4.128 0.276
RESID 118 (K): C 175.441 175.441 175.788 -0.347
RESID 118 (K): CA 55.267 55.267 57.413 -2.146
RESID 118 (K): CB 31.850 31.850 32.296 -0.446
RESID 118 (K): H 8.626 8.626 7.325 1.301
RESID 119 (L): N 124.745 124.745 126.524 -1.779
RESID 119 (L): HA 4.770 4.770 4.674 0.096
RESID 119 (L): C 178.127 178.127 177.627 0.500
RESID 119 (L): CA 53.839 53.839 52.866 0.973
RESID 119 (L): CB 44.323 44.323 44.189 0.134
RESID 119 (L): H 8.140 8.140 8.247 -0.107
RESID 120 (T): N 114.555 114.555 113.931 0.624
RESID 120 (T): HA 4.477 4.477 4.225 0.252
RESID 120 (T): C 175.514 175.514 175.005 0.509
RESID 120 (T): CA 60.613 60.613 61.274 -0.661
RESID 120 (T): CB 70.902 70.902 70.226 0.676
RESID 120 (T): H 9.220 9.220 8.440 0.780
RESID 121 (D): N 121.128 121.128 120.367 0.761
RESID 121 (D): HA 4.228 4.228 4.356 -0.128
RESID 121 (D): C 178.655 178.655 177.664 0.991
RESID 121 (D): CA 57.752 57.752 57.301 0.451
RESID 121 (D): CB 39.315 39.315 40.986 -1.671
RESID 121 (D): H 8.921 8.921 8.711 0.210
RESID 122 (E): N 119.266 119.266 119.005 0.261
RESID 122 (E): HA 4.119 4.119 4.136 -0.017
RESID 122 (E): C 179.184 179.184 178.248 0.936
RESID 122 (E): CA 59.772 59.772 58.971 0.801
RESID 122 (E): CB 28.866 28.866 29.797 -0.932
RESID 122 (E): H 8.712 8.712 7.991 0.721
RESID 123 (E): N 120.455 120.455 119.121 1.334
RESID 123 (E): HA 4.023 4.023 4.091 -0.068
RESID 123 (E): C 180.123 180.123 179.407 0.716
RESID 123 (E): CA 59.090 59.090 58.780 0.310
RESID 123 (E): CB 30.213 30.213 29.783 0.430
RESID 123 (E): H 7.763 7.763 7.755 0.008
RESID 124 (V): N 121.726 121.726 115.124 6.602
RESID 124 (V): HA 3.607 3.607 3.800 -0.193
RESID 124 (V): C 177.337 177.337 177.064 0.273
RESID 124 (V): CA 66.732 66.732 65.745 0.987
RESID 124 (V): CB 31.042 31.042 31.782 -0.740
RESID 124 (V): H 8.119 8.119 8.042 0.077
RESID 125 (D): N 119.880 119.880 120.606 -0.726
RESID 125 (D): HA 4.351 4.351 4.335 0.016
RESID 125 (D): C 179.323 179.323 177.805 1.518
RESID 125 (D): CA 57.375 57.375 57.155 0.220
RESID 125 (D): CB 40.112 40.112 40.988 -0.876
RESID 125 (D): H 8.051 8.051 7.617 0.434
RESID 126 (E): N 119.798 119.798 120.175 -0.377
RESID 126 (E): HA 4.021 4.021 3.934 0.087
RESID 126 (E): C 177.966 177.966 178.538 -0.572
RESID 126 (E): CA 58.973 58.973 59.534 -0.561
RESID 126 (E): CB 29.084 29.084 29.483 -0.399
RESID 126 (E): H 8.047 8.047 7.886 0.161
RESID 127 (M): N 119.443 119.443 117.563 1.880
RESID 127 (M): HA 4.137 4.137 4.145 -0.008
RESID 127 (M): C 179.859 179.859 178.871 0.988
RESID 127 (M): CA 59.137 59.137 59.058 0.079
RESID 127 (M): CB 32.239 32.239 32.462 -0.223
RESID 127 (M): H 7.795 7.795 7.373 0.422
RESID 128 (I): N 120.667 120.667 119.002 1.665
RESID 128 (I): HA 3.521 3.521 3.692 -0.171
RESID 128 (I): C 177.657 177.657 178.130 -0.473
RESID 128 (I): CA 63.812 63.812 64.261 -0.449
RESID 128 (I): CB 35.987 35.987 36.579 -0.592
RESID 128 (I): H 8.158 8.158 7.852 0.306
RESID 129 (R): N 119.725 119.725 120.025 -0.300
RESID 129 (R): HA 4.069 4.069 3.983 0.085
RESID 129 (R): C 178.920 178.920 178.145 0.775
RESID 129 (R): CA 59.615 59.615 59.335 0.280
RESID 129 (R): CB 29.882 29.882 30.281 -0.399
RESID 129 (R): H 8.270 8.270 7.732 0.538
RESID 130 (E): N 115.236 115.236 116.301 -1.065
RESID 130 (E): HA 4.094 4.094 4.158 -0.064
RESID 130 (E): C 177.349 177.349 178.171 -0.822
RESID 130 (E): CA 57.900 57.900 58.830 -0.930
RESID 130 (E): CB 29.823 29.823 29.680 0.143
RESID 130 (E): H 7.953 7.953 8.069 -0.116
RESID 131 (T): N 112.585 112.585 110.571 2.014
RESID 131 (T): HA 4.239 4.239 4.353 -0.114
RESID 131 (T): C 174.149 174.149 173.074 1.075
RESID 131 (T): CA 62.887 62.887 62.946 -0.059
RESID 131 (T): CB 69.337 69.337 69.918 -0.581
RESID 131 (T): H 7.465 7.465 7.636 -0.171
RESID 132 (D): N 121.237 121.237 120.578 0.659
RESID 132 (D): HA 4.478 4.478 4.878 -0.400
RESID 132 (D): C 175.777 175.777 176.701 -0.924
RESID 132 (D): CA 53.954 53.954 52.406 1.548
RESID 132 (D): CB 40.440 40.440 42.675 -2.235
RESID 132 (D): H 8.070 8.070 7.771 0.299
RESID 133 (I): N 127.244 127.244 120.294 6.950
RESID 133 (I): HA 3.976 3.976 4.307 -0.331
RESID 133 (I): C 177.628 177.628 176.322 1.306
RESID 133 (I): CA 62.866 62.866 62.368 0.498
RESID 133 (I): CB 38.478 38.478 38.192 0.286
RESID 133 (I): H 8.345 8.345 8.494 -0.149
RESID 134 (D): N 116.893 116.893 120.181 -3.288
RESID 134 (D): HA 4.533 4.533 4.595 -0.062
RESID 134 (D): C 178.259 178.259 177.433 0.826
RESID 134 (D): CA 53.543 53.543 53.956 -0.413
RESID 134 (D): CB 39.838 39.838 40.310 -0.472
RESID 134 (D): H 8.297 8.297 8.091 0.206
RESID 135 (G): N 108.287 108.287 108.431 -0.144
RESID 135 (G): C 175.250 175.250 175.395 -0.145
RESID 135 (G): CA 47.097 47.097 45.919 1.178
RESID 135 (G): H 7.623 7.623 8.030 -0.407
RESID 136 (D): N 120.541 120.541 120.280 0.261
RESID 136 (D): HA 4.480 4.480 4.541 -0.061
RESID 136 (D): C 177.584 177.584 177.804 -0.220
RESID 136 (D): CA 53.375 53.375 53.354 0.021
RESID 136 (D): CB 39.893 39.893 40.977 -1.084
RESID 136 (D): H 8.290 8.290 8.399 -0.109
RESID 137 (G): N 112.490 112.490 108.967 3.523
RESID 137 (G): C 172.828 172.828 173.278 -0.450
RESID 137 (G): CA 45.470 45.470 45.337 0.133
RESID 137 (G): H 10.224 10.224 8.006 2.218
RESID 138 (Q): N 115.266 115.266 117.391 -2.125
RESID 138 (Q): HA 4.869 4.869 5.247 -0.378
RESID 138 (Q): C 174.677 174.677 174.679 -0.002
RESID 138 (Q): CA 52.786 52.786 54.439 -1.653
RESID 138 (Q): CB 31.743 31.743 33.986 -2.243
RESID 138 (Q): H 7.992 7.992 8.170 -0.178
RESID 139 (V): N 125.667 125.667 124.181 1.486
RESID 139 (V): HA 5.112 5.112 4.803 0.309
RESID 139 (V): C 175.763 175.763 175.431 0.332
RESID 139 (V): CA 61.679 61.679 60.956 0.723
RESID 139 (V): CB 33.532 33.532 32.604 0.928
RESID 139 (V): H 9.227 9.227 8.590 0.637
RESID 140 (N): N 128.431 128.431 126.468 1.963
RESID 140 (N): HA 5.274 5.274 5.355 -0.081
RESID 140 (N): C 175.079 175.079 176.170 -1.091
RESID 140 (N): CA 50.666 50.666 50.549 0.117
RESID 140 (N): CB 38.227 38.227 39.688 -1.461
RESID 140 (N): H 9.360 9.360 8.866 0.494
RESID 141 (Y): N 119.146 119.146 117.628 1.518
RESID 141 (Y): HA 3.386 3.386 4.185 -0.799
RESID 141 (Y): C 176.092 176.092 177.474 -1.382
RESID 141 (Y): CA 62.058 62.058 61.739 0.319
RESID 141 (Y): CB 37.359 37.359 37.907 -0.548
RESID 141 (Y): H 8.451 8.451 8.745 -0.294
RESID 142 (E): N 118.431 118.431 119.724 -1.293
RESID 142 (E): HA 3.682 3.682 4.237 -0.554
RESID 142 (E): C 180.226 180.226 178.492 1.734
RESID 142 (E): CA 60.083 60.083 58.678 1.405
RESID 142 (E): CB 28.546 28.546 29.750 -1.204
RESID 142 (E): H 8.097 8.097 8.066 0.031
RESID 143 (E): N 120.068 120.068 120.832 -0.764
RESID 143 (E): HA 3.990 3.990 4.210 -0.220
RESID 143 (E): C 179.060 179.060 179.335 -0.275
RESID 143 (E): CA 58.574 58.574 59.475 -0.901
RESID 143 (E): CB 29.182 29.182 29.854 -0.672
RESID 143 (E): H 8.667 8.667 8.201 0.466
RESID 144 (F): N 123.392 123.392 121.358 2.034
RESID 144 (F): HA 3.967 3.967 4.234 -0.267
RESID 144 (F): C 176.982 176.982 177.648 -0.666
RESID 144 (F): CA 61.446 61.446 61.708 -0.262
RESID 144 (F): CB 39.695 39.695 39.508 0.187
RESID 144 (F): H 8.731 8.731 8.790 -0.059
RESID 145 (V): N 119.201 119.201 117.953 1.248
RESID 145 (V): HA 3.193 3.193 3.753 -0.560
RESID 145 (V): C 179.228 179.228 177.554 1.674
RESID 145 (V): CA 66.662 66.662 65.741 0.921
RESID 145 (V): CB 31.284 31.284 31.832 -0.548
RESID 145 (V): H 8.671 8.671 8.033 0.638
RESID 146 (Q): N 119.252 119.252 119.597 -0.345
RESID 146 (Q): HA 3.916 3.916 3.884 0.032
RESID 146 (Q): C 177.825 177.825 178.019 -0.194
RESID 146 (Q): CA 58.567 58.567 59.587 -1.020
RESID 146 (Q): CB 27.820 27.820 28.489 -0.669
RESID 146 (Q): H 7.767 7.767 7.641 0.126
RESID 147 (R): N 118.529 118.529 119.235 -0.706
RESID 147 (R): HA 4.172 4.172 4.013 0.159
RESID 147 (R): C 178.112 178.112 178.849 -0.737
RESID 147 (R): CA 57.509 57.509 58.575 -1.066
RESID 147 (R): CB 30.114 30.114 29.710 0.404
RESID 147 (R): H 7.628 7.628 7.485 0.143
RESID 148 (M): N 115.755 115.755 116.928 -1.173
RESID 148 (M): HA 4.304 4.304 4.312 -0.008
RESID 148 (M): C 177.628 177.628 178.446 -0.818
RESID 148 (M): CA 55.489 55.489 57.128 -1.639
RESID 148 (M): CB 31.773 31.773 32.317 -0.544
RESID 148 (M): H 8.003 8.003 7.544 0.459
RESID 149 (T): N 110.062 110.062 112.924 -2.862
RESID 149 (T): HA 4.349 4.349 4.138 0.211
RESID 149 (T): C 174.149 174.149 174.854 -0.705
RESID 149 (T): CA 61.775 61.775 63.566 -1.791
RESID 149 (T): CB 69.780 69.780 69.310 0.470
RESID 149 (T): H 7.682 7.682 7.757 -0.075
RESID 150 (A): N 126.503 126.503 122.291 4.212
RESID 150 (A): HA 4.330 4.330 3.907 0.423
RESID 150 (A): CA 52.535 52.535 52.894 -0.359
RESID 150 (A): CB 18.734 18.734 18.501 0.233
RESID 150 (A): H 7.651 7.651 7.583 0.068
N HA C CA CB H
RESID 3 (M): -3.251 -0.184 -0.151 -0.084 -0.124 -0.185
RESID 4 (A): 0.435 0.090 0.206 -0.768 0.043 -0.123
RESID 5 (D): -0.020 0.015 -1.250 -1.196 -0.451 -0.374
RESID 6 (Q): -0.315 0.155 -0.705 -1.097 0.479 0.066
RESID 7 (L): 0.588 0.158 0.640 -0.489 0.581 -0.065
RESID 8 (T): 3.680 -0.185 0.011 0.584 0.149 0.869
RESID 9 (E): 0.305 -0.120 1.097 0.889 -0.582 0.037
RESID 10 (E): 0.890 0.005 0.034 0.589 -0.279 0.872
RESID 11 (Q): 1.669 -0.227 -0.254 0.466 0.123 0.251
RESID 12 (I): -1.337 -0.181 0.058 0.629 -0.190 0.416
RESID 13 (A): -0.600 0.109 2.343 -0.228 -0.769 0.103
RESID 14 (E): 2.444 -0.007 1.726 0.875 -0.615 0.103
RESID 15 (F): -1.045 0.558 0.915 -1.374 -1.462 0.432
RESID 16 (K): 3.669 -0.217 0.869 -0.053 -0.288 0.798
RESID 17 (E): 0.534 0.024 0.589 0.037 -0.166 -0.241
RESID 18 (A): -0.003 0.402 0.139 0.183 -0.365 0.365
RESID 19 (F): 0.643 -0.047 0.182 1.131 0.248 0.718
RESID 20 (S): -1.894 0.142 -1.023 -0.265 -0.469 0.050
RESID 21 (L): -0.680 -0.097 -0.466 -0.507 -0.987 0.105
RESID 22 (F): 1.220 -0.050 -0.274 1.905 2.288 -0.572
RESID 23 (D): -1.926 -0.256 0.735 -1.277 -0.950 0.270
RESID 24 (K): 1.192 -0.046 0.381 -0.232 0.054 -0.119
RESID 25 (D): -3.254 0.141 0.428 -1.388 -0.684 0.229
RESID 26 (G): 0.210 ----- -0.006 0.754 ----- 0.209
RESID 27 (D): 0.817 -0.111 -0.251 0.169 -1.097 0.017
RESID 28 (G): 3.832 ----- 0.173 -0.148 ----- 2.273
RESID 29 (T): 2.908 0.219 -0.405 -0.568 0.459 -0.098
RESID 30 (I): 0.066 0.367 -0.401 -0.252 0.888 0.983
RESID 31 (T): -2.536 0.120 0.200 -1.047 1.829 -0.305
RESID 32 (T): -0.053 -0.090 0.478 -0.238 -1.248 0.255
RESID 33 (K): -0.536 0.101 1.179 -0.386 -0.085 -0.553
RESID 34 (E): 1.837 0.024 0.115 0.040 -0.176 0.110
RESID 35 (L): 0.079 0.120 0.200 0.006 0.638 0.372
RESID 36 (G): 22.881 ----- -0.794 0.478 ----- 0.587
RESID 37 (T): -0.879 -0.080 0.364 0.157 -0.109 0.509
RESID 38 (V): 0.202 -0.126 1.250 0.127 0.375 -0.162
RESID 39 (M): 1.061 0.065 0.777 1.752 0.014 0.610
RESID 40 (R): -0.821 0.708 2.275 -0.771 -1.262 0.506
RESID 41 (S): 3.132 0.162 -0.535 0.594 -0.524 0.479
RESID 42 (L): 0.482 0.135 0.151 -0.439 0.273 -0.101
RESID 43 (G): -1.166 ----- 0.278 0.136 ----- 0.384
RESID 44 (Q): -3.829 0.094 -0.446 0.127 1.038 0.215
RESID 45 (N): -9.512 0.444 ----- -0.861 0.314 0.297
RESID 46 (P): ----- 0.117 2.053 -0.064 -1.270 -----
RESID 47 (T): -0.091 -0.149 -0.689 1.111 0.143 0.914
RESID 48 (E): -2.932 0.019 0.933 0.492 -0.123 -0.047
RESID 49 (A): -0.930 0.051 0.297 -0.056 -0.304 0.254
RESID 50 (E): -0.092 -0.034 0.967 -0.137 0.157 -0.004
RESID 51 (L): 1.323 -0.100 -1.057 0.837 1.638 0.682
RESID 52 (Q): -1.302 -0.173 0.422 -0.572 -0.103 0.323
RESID 53 (D): 0.071 -0.006 0.317 0.072 -1.125 0.302
RESID 54 (M): 0.920 -0.136 -0.184 0.265 0.226 0.189
RESID 55 (I): -3.157 -0.115 0.387 -0.691 -0.931 -0.212
RESID 56 (N): -0.256 -0.067 0.039 -0.068 -0.187 0.536
RESID 57 (E): -1.611 -0.130 -0.261 0.318 0.363 -0.283
RESID 58 (V): -3.179 0.302 0.106 -1.885 -0.583 -0.211
RESID 59 (D): 1.389 -0.127 0.647 -1.051 -2.384 -0.140
RESID 60 (A): -20.077 0.045 0.010 0.269 -0.962 -0.066
RESID 61 (D): -2.918 0.170 -0.116 -1.874 -1.249 0.143
RESID 62 (G): -0.278 ----- -0.554 1.044 ----- -0.686
RESID 63 (N): -0.967 -0.017 0.111 -0.673 -1.838 -0.469
RESID 64 (G): 3.671 ----- -0.219 0.180 ----- 2.270
RESID 65 (T): -5.011 0.090 -0.187 -1.997 -0.976 -0.544
RESID 66 (I): -0.283 0.806 0.593 -1.595 0.159 0.483
RESID 67 (D): 1.182 0.208 -0.345 0.018 -2.042 0.361
RESID 68 (F): -4.866 0.633 ----- 0.707 -1.117 -0.152
RESID 69 (P): ----- -0.066 1.180 0.551 -0.637 -----
RESID 70 (E): -0.847 -0.015 -0.123 -0.011 0.006 0.243
RESID 71 (F): 0.774 -0.291 0.847 -0.164 0.273 0.568
RESID 72 (L): 1.532 -0.007 -0.311 0.131 0.844 0.585
RESID 73 (T): 0.075 -0.161 -0.208 0.220 -0.635 0.351
RESID 74 (M): -0.517 -0.226 0.468 -0.478 0.191 0.242
RESID 75 (M): -1.520 0.110 0.879 -1.942 -0.860 0.001
RESID 76 (A): 2.345 0.086 0.568 0.368 -0.311 1.019
RESID 77 (R): -2.414 0.026 0.081 -0.610 -0.228 -0.033
RESID 78 (K): -0.034 -0.230 0.034 -0.048 -0.301 0.248
RESID 79 (M): 0.902 -0.105 -1.109 1.446 1.597 0.450
RESID 80 (K): 0.467 0.217 -1.282 -1.956 0.885 0.147
RESID 81 (D): 4.125 0.245 -1.487 -2.773 -0.073 0.706
RESID 82 (T): 3.925 0.078 -1.491 -2.303 0.729 0.145
RESID 83 (D): 1.081 0.266 -1.099 -2.302 0.486 0.639
RESID 84 (S): 1.670 0.381 -0.858 -2.995 0.628 0.485
RESID 85 (E): 2.547 0.202 -1.021 -0.773 0.325 0.593
RESID 86 (E): -1.274 -0.057 0.139 0.763 -0.338 0.492
RESID 87 (E): -1.729 0.059 0.705 -0.421 -0.385 0.387
RESID 88 (L): 3.050 0.193 -0.517 -0.346 -0.012 -0.036
RESID 89 (R): 1.355 -0.076 0.537 -0.409 -0.431 0.277
RESID 90 (E): -0.153 -0.002 0.071 -0.330 -0.903 0.230
RESID 91 (A): -0.677 0.029 0.269 -0.200 -0.690 -0.057
RESID 92 (F): 0.323 -0.296 -0.574 -0.361 0.127 0.124
RESID 93 (R): -1.439 -0.052 0.377 -0.468 -0.261 0.365
RESID 94 (V): -2.267 0.013 -0.701 -0.640 -0.203 -0.537
RESID 95 (E): 1.577 -0.080 0.254 0.281 -1.335 -0.582
RESID 96 (D): -1.741 -0.503 0.821 -0.621 -1.958 -0.047
RESID 97 (K): 1.825 -0.104 0.690 0.498 0.148 -0.546
RESID 98 (D): -0.835 0.079 0.395 -1.450 -0.706 0.274
RESID 99 (G): -0.575 ----- 0.204 1.048 ----- -0.240
RESID 100 (N): 0.508 -0.155 -0.575 -0.174 -1.761 -0.048
RESID 101 (G): 4.807 ----- -0.598 -0.579 ----- 2.586
RESID 102 (Y): -1.670 0.369 0.420 -1.521 0.980 -0.844
RESID 103 (I): 4.232 0.237 -0.069 0.670 -1.103 1.867
RESID 104 (S): 1.933 -0.229 -0.162 0.412 1.255 0.408
RESID 105 (A): -1.963 -0.111 0.478 0.315 -0.892 0.126
RESID 106 (A): -2.468 0.112 1.977 -0.155 -0.283 0.651
RESID 107 (E): -0.070 0.018 0.178 -0.066 -0.437 -0.129
RESID 108 (L): 3.025 0.124 -0.304 -0.793 -0.171 0.905
RESID 109 (R): -0.949 -0.099 0.320 0.426 -0.324 0.692
RESID 110 (I): 1.190 -0.065 -0.022 0.379 -0.222 -0.138
RESID 111 (V): -0.033 0.102 1.431 -0.205 -0.682 0.269
RESID 112 (M): -0.355 0.259 0.413 -0.065 -0.418 0.131
RESID 113 (T): 2.298 0.253 2.220 -0.546 -0.009 0.540
RESID 114 (N): 4.512 -0.063 -0.215 0.459 -0.457 0.753
RESID 115 (R): -1.127 0.114 -0.722 -0.323 0.180 -0.395
RESID 116 (G): 0.845 ----- -0.855 -0.535 ----- 0.343
RESID 117 (E): -1.479 0.026 -0.510 0.569 1.692 -0.226
RESID 118 (K): 4.826 0.276 -0.347 -2.146 -0.446 1.301
RESID 119 (L): -1.779 0.096 0.500 0.973 0.134 -0.107
RESID 120 (T): 0.624 0.252 0.509 -0.661 0.676 0.780
RESID 121 (D): 0.761 -0.128 0.991 0.451 -1.671 0.210
RESID 122 (E): 0.261 -0.017 0.936 0.801 -0.932 0.721
RESID 123 (E): 1.334 -0.068 0.716 0.310 0.430 0.008
RESID 124 (V): 6.602 -0.193 0.273 0.987 -0.740 0.077
RESID 125 (D): -0.726 0.016 1.518 0.220 -0.876 0.434
RESID 126 (E): -0.377 0.087 -0.572 -0.561 -0.399 0.161
RESID 127 (M): 1.880 -0.008 0.988 0.079 -0.223 0.422
RESID 128 (I): 1.665 -0.171 -0.473 -0.449 -0.592 0.306
RESID 129 (R): -0.300 0.085 0.775 0.280 -0.399 0.538
RESID 130 (E): -1.065 -0.064 -0.822 -0.930 0.143 -0.116
RESID 131 (T): 2.014 -0.114 1.075 -0.059 -0.581 -0.171
RESID 132 (D): 0.659 -0.400 -0.924 1.548 -2.235 0.299
RESID 133 (I): 6.950 -0.331 1.306 0.498 0.286 -0.149
RESID 134 (D): -3.288 -0.062 0.826 -0.413 -0.472 0.206
RESID 135 (G): -0.144 ----- -0.145 1.178 ----- -0.407
RESID 136 (D): 0.261 -0.061 -0.220 0.021 -1.084 -0.109
RESID 137 (G): 3.523 ----- -0.450 0.133 ----- 2.218
RESID 138 (Q): -2.125 -0.378 -0.002 -1.653 -2.243 -0.178
RESID 139 (V): 1.486 0.309 0.332 0.723 0.928 0.637
RESID 140 (N): 1.963 -0.081 -1.091 0.117 -1.461 0.494
RESID 141 (Y): 1.518 -0.799 -1.382 0.319 -0.548 -0.294
RESID 142 (E): -1.293 -0.554 1.734 1.405 -1.204 0.031
RESID 143 (E): -0.764 -0.220 -0.275 -0.901 -0.672 0.466
RESID 144 (F): 2.034 -0.267 -0.666 -0.262 0.187 -0.059
RESID 145 (V): 1.248 -0.560 1.674 0.921 -0.548 0.638
RESID 146 (Q): -0.345 0.032 -0.194 -1.020 -0.669 0.126
RESID 147 (R): -0.706 0.159 -0.737 -1.066 0.404 0.143
RESID 148 (M): -1.173 -0.008 -0.818 -1.639 -0.544 0.459
RESID 149 (T): -2.862 0.211 -0.705 -1.791 0.470 -0.075
RESID 150 (A): 4.212 0.423 ----- -0.359 0.233 0.068
DATA CS_STAT_INFO N RMS: 3.376 ppm Count: 146 Average Difference: -0.229 +/- 3.380 ppm
DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 160 Average Difference: -0.042 +/- 0.258 ppm
DATA CS_STAT_INFO C RMS: 0.805 ppm Count: 146 Average Difference: -0.145 +/- 0.795 ppm
DATA CS_STAT_INFO CA RMS: 0.912 ppm Count: 149 Average Difference: 0.188 +/- 0.896 ppm
DATA CS_STAT_INFO CB RMS: 0.855 ppm Count: 138 Average Difference: 0.272 +/- 0.814 ppm
DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 147 Average Difference: -0.254 +/- 0.536 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.421 4.421 3.997 0.424
RESID 2 (L): C 177.129 177.129 175.314 1.815
RESID 2 (L): CA 55.122 55.122 55.781 -0.659
RESID 2 (L): CB 42.453 42.453 40.662 1.791
RESID 2 (L): H 8.641 8.641 8.057 0.584
RESID 3 (M): N 120.143 120.143 119.839 0.304
RESID 3 (M): HA 4.451 4.451 4.480 -0.029
RESID 3 (M): C 176.835 176.835 177.108 -0.273
RESID 3 (M): CA 55.160 55.160 55.887 -0.727
RESID 3 (M): CB 32.584 32.584 33.003 -0.419
RESID 3 (M): H 8.396 8.396 8.409 -0.013
RESID 4 (A): N 123.344 123.344 122.959 0.385
RESID 4 (A): HA 4.060 4.060 4.001 0.059
RESID 4 (A): C 177.922 177.922 177.421 0.501
RESID 4 (A): CA 53.550 53.550 54.227 -0.677
RESID 4 (A): CB 18.556 18.556 18.368 0.188
RESID 4 (A): H 8.396 8.396 8.070 0.326
RESID 5 (D): N 116.052 116.052 114.929 1.123
RESID 5 (D): HA 4.509 4.509 4.554 -0.045
RESID 5 (D): C 176.366 176.366 176.865 -0.499
RESID 5 (D): CA 54.623 54.623 54.692 -0.069
RESID 5 (D): CB 40.263 40.263 40.982 -0.719
RESID 5 (D): H 8.114 8.114 8.056 0.058
RESID 6 (Q): N 117.717 117.717 119.678 -1.961
RESID 6 (Q): HA 4.377 4.377 4.418 -0.041
RESID 6 (Q): C 175.842 175.842 174.823 1.019
RESID 6 (Q): CA 55.311 55.311 55.017 0.294
RESID 6 (Q): CB 29.590 29.590 27.652 1.938
RESID 6 (Q): H 7.935 7.935 7.844 0.091
RESID 7 (L): N 121.086 121.086 120.980 0.106
RESID 7 (L): HA 4.676 4.676 4.563 0.113
RESID 7 (L): C 177.496 177.496 176.582 0.914
RESID 7 (L): CA 54.065 54.065 53.780 0.285
RESID 7 (L): CB 43.268 43.268 43.478 -0.210
RESID 7 (L): H 7.713 7.713 7.195 0.518
RESID 8 (T): N 112.688 112.688 118.055 -5.367
RESID 8 (T): HA 4.475 4.475 4.249 0.226
RESID 8 (T): C 175.511 175.511 175.696 -0.185
RESID 8 (T): CA 60.256 60.256 62.654 -2.398
RESID 8 (T): CB 71.019 71.019 69.955 1.064
RESID 8 (T): H 8.800 8.800 8.447 0.353
RESID 9 (E): N 120.380 120.380 122.425 -2.045
RESID 9 (E): HA 3.980 3.980 3.994 -0.014
RESID 9 (E): C 179.492 179.492 178.660 0.832
RESID 9 (E): CA 59.926 59.926 59.970 -0.044
RESID 9 (E): CB 28.925 28.925 29.326 -0.401
RESID 9 (E): H 9.040 9.040 8.968 0.072
RESID 10 (E): N 119.361 119.361 116.095 3.266
RESID 10 (E): HA 4.074 4.074 4.058 0.016
RESID 10 (E): C 179.185 179.185 178.778 0.407
RESID 10 (E): CA 59.767 59.767 59.021 0.746
RESID 10 (E): CB 28.796 28.796 29.180 -0.384
RESID 10 (E): H 8.729 8.729 8.647 0.082
RESID 11 (Q): N 120.302 120.302 118.066 2.236
RESID 11 (Q): HA 3.868 3.868 4.233 -0.365
RESID 11 (Q): C 178.318 178.318 178.448 -0.130
RESID 11 (Q): CA 58.384 58.384 58.124 0.260
RESID 11 (Q): CB 28.885 28.885 29.147 -0.262
RESID 11 (Q): H 7.747 7.747 7.904 -0.157
RESID 12 (I): N 119.533 119.533 121.251 -1.718
RESID 12 (I): HA 3.718 3.718 4.038 -0.320
RESID 12 (I): C 177.731 177.731 178.084 -0.353
RESID 12 (I): CA 65.959 65.959 65.861 0.098
RESID 12 (I): CB 37.511 37.511 37.770 -0.258
RESID 12 (I): H 8.456 8.456 8.354 0.102
RESID 13 (A): N 121.161 121.161 121.359 -0.198
RESID 13 (A): HA 4.139 4.139 4.109 0.030
RESID 13 (A): C 181.019 181.019 179.784 1.235
RESID 13 (A): CA 55.123 55.123 55.231 -0.108
RESID 13 (A): CB 17.504 17.504 18.343 -0.839
RESID 13 (A): H 8.018 8.018 8.241 -0.223
RESID 14 (E): N 119.619 119.619 118.726 0.893
RESID 14 (E): HA 4.164 4.164 4.191 -0.027
RESID 14 (E): C 180.534 180.534 179.029 1.505
RESID 14 (E): CA 59.124 59.124 58.117 1.007
RESID 14 (E): CB 28.853 28.853 29.162 -0.309
RESID 14 (E): H 7.792 7.792 7.703 0.089
RESID 15 (F): N 120.089 120.089 119.471 0.618
RESID 15 (F): HA 5.064 5.064 4.532 0.532
RESID 15 (F): C 178.700 178.700 178.216 0.484
RESID 15 (F): CA 58.857 58.857 61.977 -3.120
RESID 15 (F): CB 37.476 37.476 38.928 -1.452
RESID 15 (F): H 8.587 8.587 8.315 0.272
RESID 16 (K): N 123.715 123.715 119.330 4.385
RESID 16 (K): HA 4.045 4.045 4.224 -0.179
RESID 16 (K): C 179.327 179.327 178.887 0.440
RESID 16 (K): CA 59.870 59.870 59.335 0.535
RESID 16 (K): CB 31.573 31.573 31.650 -0.077
RESID 16 (K): H 9.256 9.256 8.584 0.672
RESID 17 (E): N 120.262 120.262 120.590 -0.328
RESID 17 (E): HA 4.156 4.156 4.130 0.026
RESID 17 (E): C 179.456 179.456 178.658 0.798
RESID 17 (E): CA 59.007 59.007 59.051 -0.044
RESID 17 (E): CB 28.809 28.809 29.127 -0.318
RESID 17 (E): H 7.774 7.774 7.702 0.072
RESID 18 (A): N 122.590 122.590 122.582 0.008
RESID 18 (A): HA 4.315 4.315 4.223 0.092
RESID 18 (A): C 179.060 179.060 179.905 -0.845
RESID 18 (A): CA 54.829 54.829 55.193 -0.364
RESID 18 (A): CB 17.798 17.798 18.592 -0.794
RESID 18 (A): H 8.001 8.001 7.933 0.068
RESID 19 (F): N 119.363 119.363 118.070 1.293
RESID 19 (F): HA 3.234 3.234 3.764 -0.530
RESID 19 (F): C 177.290 177.290 177.379 -0.089
RESID 19 (F): CA 61.757 61.757 60.905 0.852
RESID 19 (F): CB 39.138 39.138 39.002 0.136
RESID 19 (F): H 8.859 8.859 8.531 0.328
RESID 20 (S): N 112.556 112.556 115.774 -3.218
RESID 20 (S): HA 4.142 4.142 4.278 -0.136
RESID 20 (S): C 174.955 174.955 176.240 -1.285
RESID 20 (S): CA 61.007 61.007 61.764 -0.757
RESID 20 (S): CB 62.960 62.960 63.423 -0.463
RESID 20 (S): H 7.934 7.934 7.869 0.065
RESID 21 (L): N 120.816 120.816 117.949 2.867
RESID 21 (L): HA 4.016 4.016 4.210 -0.194
RESID 21 (L): C 178.010 178.010 178.296 -0.286
RESID 21 (L): CA 56.795 56.795 57.323 -0.528
RESID 21 (L): CB 41.132 41.132 41.417 -0.285
RESID 21 (L): H 7.434 7.434 7.740 -0.306
RESID 22 (F): N 115.049 115.049 119.584 -4.535
RESID 22 (F): HA 4.244 4.244 4.223 0.021
RESID 22 (F): C 176.762 176.762 175.776 0.986
RESID 22 (F): CA 59.020 59.020 60.637 -1.617
RESID 22 (F): CB 40.730 40.730 39.672 1.058
RESID 22 (F): H 7.326 7.326 7.893 -0.567
RESID 23 (D): N 117.496 117.496 118.333 -0.837
RESID 23 (D): HA 4.551 4.551 4.747 -0.196
RESID 23 (D): C 177.167 177.167 176.657 0.510
RESID 23 (D): CA 52.041 52.041 53.350 -1.309
RESID 23 (D): CB 38.598 38.598 40.442 -1.844
RESID 23 (D): H 7.851 7.851 7.748 0.103
RESID 24 (K): N 124.470 124.470 125.133 -0.663
RESID 24 (K): HA 3.984 3.984 3.970 0.014
RESID 24 (K): C 178.127 178.127 177.835 0.292
RESID 24 (K): CA 58.158 58.158 58.546 -0.388
RESID 24 (K): CB 32.383 32.383 32.368 0.015
RESID 24 (K): H 7.687 7.687 8.013 -0.326
RESID 25 (D): N 113.822 113.822 115.276 -1.454
RESID 25 (D): HA 4.606 4.606 4.505 0.101
RESID 25 (D): C 177.687 177.687 177.594 0.093
RESID 25 (D): CA 52.459 52.459 54.513 -2.054
RESID 25 (D): CB 39.191 39.191 40.432 -1.241
RESID 25 (D): H 8.067 8.067 7.951 0.116
RESID 26 (G): N 109.208 109.208 108.206 1.002
RESID 26 (G): C 175.132 175.132 175.353 -0.221
RESID 26 (G): CA 46.874 46.874 45.994 0.880
RESID 26 (G): H 7.698 7.698 8.261 -0.563
RESID 27 (D): N 120.603 120.603 120.778 -0.175
RESID 27 (D): HA 4.523 4.523 4.559 -0.036
RESID 27 (D): C 177.452 177.452 177.925 -0.473
RESID 27 (D): CA 53.493 53.493 53.737 -0.244
RESID 27 (D): CB 40.248 40.248 41.051 -0.803
RESID 27 (D): H 8.397 8.397 8.490 -0.093
RESID 28 (G): N 113.187 113.187 109.166 4.021
RESID 28 (G): C 173.679 173.679 173.587 0.092
RESID 28 (G): CA 45.181 45.181 45.511 -0.330
RESID 28 (G): H 10.648 10.648 8.361 2.287
RESID 29 (T): N 112.865 112.865 110.257 2.608
RESID 29 (T): HA 5.310 5.310 5.293 0.017
RESID 29 (T): C 172.872 172.872 173.545 -0.673
RESID 29 (T): CA 59.764 59.764 60.925 -1.161
RESID 29 (T): CB 72.319 72.319 71.868 0.451
RESID 29 (T): H 8.144 8.144 8.478 -0.334
RESID 30 (I): N 127.035 127.035 126.896 0.139
RESID 30 (I): HA 4.980 4.980 4.536 0.444
RESID 30 (I): C 176.072 176.072 175.900 0.172
RESID 30 (I): CA 60.144 60.144 60.504 -0.360
RESID 30 (I): CB 39.302 39.302 37.826 1.476
RESID 30 (I): H 9.821 9.821 9.018 0.803
RESID 31 (T): N 116.509 116.509 121.796 -5.287
RESID 31 (T): HA 4.800 4.800 4.628 0.172
RESID 31 (T): C 176.542 176.542 176.344 0.198
RESID 31 (T): CA 59.396 59.396 60.417 -1.021
RESID 31 (T): CB 72.162 72.162 70.398 1.764
RESID 31 (T): H 8.469 8.469 8.475 -0.006
RESID 32 (T): N 112.790 112.790 114.746 -1.956
RESID 32 (T): HA 3.803 3.803 4.056 -0.253
RESID 32 (T): C 177.188 177.188 176.288 0.900
RESID 32 (T): CA 66.253 66.253 65.897 0.355
RESID 32 (T): CB 67.459 67.459 68.677 -1.218
RESID 32 (T): H 9.128 9.128 8.972 0.156
RESID 33 (K): N 120.844 120.844 121.975 -1.131
RESID 33 (K): HA 4.148 4.148 3.993 0.155
RESID 33 (K): C 179.880 179.880 178.533 1.347
RESID 33 (K): CA 58.939 58.939 59.716 -0.777
RESID 33 (K): CB 32.235 32.235 32.371 -0.136
RESID 33 (K): H 7.695 7.695 8.047 -0.352
RESID 34 (E): N 121.463 121.463 118.765 2.698
RESID 34 (E): HA 4.068 4.068 4.119 -0.051
RESID 34 (E): C 179.140 179.140 179.382 -0.242
RESID 34 (E): CA 59.139 59.139 58.938 0.201
RESID 34 (E): CB 29.545 29.545 29.605 -0.060
RESID 34 (E): H 7.687 7.687 7.670 0.017
RESID 35 (L): N 120.583 120.583 121.063 -0.480
RESID 35 (L): HA 4.123 4.123 4.270 -0.147
RESID 35 (L): C 178.934 178.934 178.988 -0.054
RESID 35 (L): CA 57.827 57.827 58.285 -0.458
RESID 35 (L): CB 42.380 42.380 41.800 0.580
RESID 35 (L): H 8.745 8.745 8.480 0.265
RESID 36 (G): N 128.127 128.127 104.984 23.143
RESID 36 (G): C 175.177 175.177 176.270 -1.093
RESID 36 (G): CA 48.003 48.003 47.348 0.655
RESID 36 (G): H 8.670 8.670 8.316 0.354
RESID 37 (T): N 117.925 117.925 118.619 -0.694
RESID 37 (T): HA 3.938 3.938 4.000 -0.062
RESID 37 (T): C 177.137 177.137 176.092 1.045
RESID 37 (T): CA 66.648 66.648 66.931 -0.283
RESID 37 (T): CB 68.383 68.383 68.689 -0.306
RESID 37 (T): H 7.930 7.930 7.674 0.256
RESID 38 (V): N 122.046 122.046 121.791 0.255
RESID 38 (V): HA 3.523 3.523 3.512 0.011
RESID 38 (V): C 179.243 179.243 178.195 1.048
RESID 38 (V): CA 65.962 65.962 65.770 0.192
RESID 38 (V): CB 31.070 31.070 31.042 0.028
RESID 38 (V): H 7.643 7.643 7.641 0.002
RESID 39 (M): N 118.442 118.442 116.717 1.725
RESID 39 (M): HA 4.133 4.133 4.144 -0.011
RESID 39 (M): C 179.125 179.125 178.183 0.942
RESID 39 (M): CA 58.886 58.886 56.892 1.994
RESID 39 (M): CB 31.211 31.211 31.141 0.070
RESID 39 (M): H 8.497 8.497 7.987 0.510
RESID 40 (R): N 118.929 118.929 120.108 -1.179
RESID 40 (R): HA 4.833 4.833 4.223 0.610
RESID 40 (R): C 181.224 181.224 179.086 2.138
RESID 40 (R): CA 58.886 58.886 59.208 -0.322
RESID 40 (R): CB 28.835 28.835 30.033 -1.198
RESID 40 (R): H 8.536 8.536 7.719 0.817
RESID 41 (S): N 118.832 118.832 116.264 2.568
RESID 41 (S): HA 4.425 4.425 4.292 0.133
RESID 41 (S): C 174.839 174.839 175.592 -0.753
RESID 41 (S): CA 61.249 61.249 61.046 0.203
RESID 41 (S): CB 62.464 62.464 62.714 -0.249
RESID 41 (S): H 7.925 7.925 7.656 0.269
RESID 42 (L): N 120.676 120.676 120.046 0.630
RESID 42 (L): HA 4.517 4.517 4.368 0.149
RESID 42 (L): C 177.540 177.540 177.448 0.092
RESID 42 (L): CA 54.232 54.232 54.959 -0.727
RESID 42 (L): CB 41.670 41.670 41.651 0.019
RESID 42 (L): H 7.395 7.395 7.491 -0.096
RESID 43 (G): N 106.840 106.840 106.703 0.137
RESID 43 (G): C 174.384 174.384 174.696 -0.312
RESID 43 (G): CA 45.308 45.308 44.842 0.466
RESID 43 (G): H 7.885 7.885 7.682 0.203
RESID 44 (Q): N 118.414 118.414 120.230 -1.816
RESID 44 (Q): HA 4.502 4.502 4.519 -0.017
RESID 44 (Q): C 174.134 174.134 174.535 -0.401
RESID 44 (Q): CA 54.184 54.184 54.375 -0.191
RESID 44 (Q): CB 30.274 30.274 30.764 -0.490
RESID 44 (Q): H 7.805 7.805 7.706 0.099
RESID 45 (N): N 116.265 116.265 117.231 -0.966
RESID 45 (N): HA 5.201 5.201 4.945 0.256
RESID 45 (N): CA 50.957 50.957 51.760 -0.803
RESID 45 (N): CB 38.909 38.909 39.675 -0.766
RESID 45 (N): H 8.733 8.733 8.567 0.166
RESID 46 (P): HA 4.787 4.787 4.893 -0.106
RESID 46 (P): C 177.745 177.745 175.795 1.950
RESID 46 (P): CA 62.105 62.105 62.434 -0.329
RESID 46 (P): CB 31.703 31.703 33.861 -2.158
RESID 47 (T): N 112.958 112.958 114.176 -1.218
RESID 47 (T): HA 4.451 4.451 4.532 -0.081
RESID 47 (T): C 175.159 175.159 176.099 -0.940
RESID 47 (T): CA 60.078 60.078 59.362 0.716
RESID 47 (T): CB 71.001 71.001 71.581 -0.580
RESID 47 (T): H 8.767 8.767 8.543 0.224
RESID 48 (E): N 120.607 120.607 125.456 -4.849
RESID 48 (E): HA 4.006 4.006 3.998 0.008
RESID 48 (E): C 178.949 178.949 178.193 0.756
RESID 48 (E): CA 59.741 59.741 59.713 0.028
RESID 48 (E): CB 28.692 28.692 29.557 -0.865
RESID 48 (E): H 8.824 8.824 8.923 -0.099
RESID 49 (A): N 120.678 120.678 121.783 -1.105
RESID 49 (A): HA 4.119 4.119 4.058 0.061
RESID 49 (A): C 180.226 180.226 179.519 0.707
RESID 49 (A): CA 54.716 54.716 54.843 -0.127
RESID 49 (A): CB 17.873 17.873 18.311 -0.438
RESID 49 (A): H 8.279 8.279 7.658 0.621
RESID 50 (E): N 118.703 118.703 118.093 0.610
RESID 50 (E): HA 4.052 4.052 4.234 -0.182
RESID 50 (E): C 180.182 180.182 179.430 0.752
RESID 50 (E): CA 58.857 58.857 58.672 0.185
RESID 50 (E): CB 29.368 29.368 29.708 -0.340
RESID 50 (E): H 7.712 7.712 7.866 -0.154
RESID 51 (L): N 120.420 120.420 118.988 1.432
RESID 51 (L): HA 4.094 4.094 4.239 -0.145
RESID 51 (L): C 178.494 178.494 179.094 -0.600
RESID 51 (L): CA 57.679 57.679 55.947 1.732
RESID 51 (L): CB 42.056 42.056 40.341 1.715
RESID 51 (L): H 8.192 8.192 7.472 0.720
RESID 52 (Q): N 118.200 118.200 120.013 -1.813
RESID 52 (Q): HA 3.838 3.838 3.929 -0.091
RESID 52 (Q): C 178.518 178.518 177.611 0.907
RESID 52 (Q): CA 58.197 58.197 58.999 -0.802
RESID 52 (Q): CB 27.904 27.904 28.049 -0.145
RESID 52 (Q): H 8.212 8.212 8.058 0.154
RESID 53 (D): N 119.922 119.922 119.332 0.590
RESID 53 (D): HA 4.430 4.430 4.461 -0.031
RESID 53 (D): C 178.635 178.635 178.355 0.280
RESID 53 (D): CA 57.262 57.262 57.528 -0.266
RESID 53 (D): CB 39.962 39.962 40.565 -0.603
RESID 53 (D): H 8.108 8.108 7.848 0.260
RESID 54 (M): N 119.290 119.290 116.005 3.285
RESID 54 (M): HA 4.044 4.044 4.453 -0.409
RESID 54 (M): C 178.876 178.876 178.064 0.812
RESID 54 (M): CA 59.108 59.108 58.207 0.901
RESID 54 (M): CB 32.930 32.930 32.868 0.062
RESID 54 (M): H 7.865 7.865 7.308 0.557
RESID 55 (I): N 118.056 118.056 118.773 -0.717
RESID 55 (I): HA 3.515 3.515 3.704 -0.189
RESID 55 (I): C 177.760 177.760 177.430 0.330
RESID 55 (I): CA 64.480 64.480 63.940 0.540
RESID 55 (I): CB 36.980 36.980 38.193 -1.213
RESID 55 (I): H 7.710 7.710 7.149 0.561
RESID 56 (N): N 117.688 117.688 119.005 -1.317
RESID 56 (N): HA 4.392 4.392 4.387 0.005
RESID 56 (N): C 177.393 177.393 177.167 0.226
RESID 56 (N): CA 55.586 55.586 56.360 -0.774
RESID 56 (N): CB 37.655 37.655 38.648 -0.994
RESID 56 (N): H 8.606 8.606 8.267 0.339
RESID 57 (E): N 116.316 116.316 117.008 -0.692
RESID 57 (E): HA 4.043 4.043 4.211 -0.168
RESID 57 (E): C 177.569 177.569 177.819 -0.250
RESID 57 (E): CA 58.632 58.632 58.322 0.310
RESID 57 (E): CB 30.099 30.099 30.055 0.044
RESID 57 (E): H 7.580 7.580 7.876 -0.296
RESID 58 (V): N 108.390 108.390 113.774 -5.384
RESID 58 (V): HA 4.482 4.482 4.230 0.252
RESID 58 (V): C 175.749 175.749 175.738 0.011
RESID 58 (V): CA 60.417 60.417 62.133 -1.716
RESID 58 (V): CB 32.366 32.366 32.621 -0.255
RESID 58 (V): H 7.219 7.219 7.431 -0.212
RESID 59 (D): N 121.728 121.728 121.351 0.377
RESID 59 (D): HA 4.642 4.642 4.862 -0.220
RESID 59 (D): C 176.219 176.219 175.931 0.288
RESID 59 (D): CA 53.468 53.468 54.275 -0.807
RESID 59 (D): CB 39.865 39.865 41.222 -1.357
RESID 59 (D): H 7.674 7.674 7.878 -0.204
RESID 60 (A): N 109.214 109.214 129.798 -20.584
RESID 60 (A): HA 4.216 4.216 4.125 0.091
RESID 60 (A): C 178.626 178.626 178.432 0.194
RESID 60 (A): CA 53.985 53.985 54.190 -0.205
RESID 60 (A): CB 19.146 19.146 19.680 -0.534
RESID 60 (A): H 8.481 8.481 8.430 0.051
RESID 61 (D): N 113.667 113.667 115.917 -2.250
RESID 61 (D): HA 4.623 4.623 4.490 0.133
RESID 61 (D): C 177.848 177.848 177.901 -0.053
RESID 61 (D): CA 52.411 52.411 54.074 -1.663
RESID 61 (D): CB 39.551 39.551 41.123 -1.572
RESID 61 (D): H 8.158 8.158 8.090 0.068
RESID 62 (G): N 108.314 108.314 109.233 -0.919
RESID 62 (G): C 174.933 174.933 175.373 -0.440
RESID 62 (G): CA 46.942 46.942 45.783 1.159
RESID 62 (G): H 7.585 7.585 8.317 -0.732
RESID 63 (N): N 118.384 118.384 118.854 -0.470
RESID 63 (N): HA 4.657 4.657 4.687 -0.030
RESID 63 (N): C 176.835 176.835 176.251 0.584
RESID 63 (N): CA 52.223 52.223 52.855 -0.632
RESID 63 (N): CB 37.366 37.366 39.130 -1.764
RESID 63 (N): H 8.086 8.086 8.697 -0.611
RESID 64 (G): N 113.412 113.412 110.046 3.366
RESID 64 (G): C 173.254 173.254 173.471 -0.217
RESID 64 (G): CA 45.397 45.397 45.277 0.120
RESID 64 (G): H 10.618 10.618 8.345 2.273
RESID 65 (T): N 108.877 108.877 113.695 -4.818
RESID 65 (T): HA 4.766 4.766 4.642 0.124
RESID 65 (T): C 173.195 173.195 173.232 -0.037
RESID 65 (T): CA 59.301 59.301 61.189 -1.888
RESID 65 (T): CB 71.695 71.695 72.588 -0.893
RESID 65 (T): H 7.684 7.684 8.045 -0.361
RESID 66 (I): N 123.673 123.673 124.467 -0.794
RESID 66 (I): HA 5.190 5.190 4.404 0.786
RESID 66 (I): C 175.529 175.529 175.083 0.446
RESID 66 (I): CA 59.684 59.684 61.190 -1.506
RESID 66 (I): CB 39.417 39.417 38.708 0.709
RESID 66 (I): H 8.912 8.912 8.407 0.505
RESID 67 (D): N 128.135 128.135 127.732 0.403
RESID 67 (D): HA 5.384 5.384 5.084 0.300
RESID 67 (D): C 176.322 176.322 176.642 -0.320
RESID 67 (D): CA 51.843 51.843 53.773 -1.930
RESID 67 (D): CB 41.787 41.787 42.458 -0.671
RESID 67 (D): H 8.824 8.824 8.559 0.265
RESID 68 (F): N 118.627 118.627 123.019 -4.392
RESID 68 (F): HA 4.024 4.024 3.899 0.125
RESID 68 (F): CA 63.170 63.170 62.636 0.534
RESID 68 (F): CB 35.601 35.601 36.779 -1.178
RESID 68 (F): H 8.943 8.943 9.119 -0.176
RESID 69 (P): HA 3.876 3.876 3.938 -0.062
RESID 69 (P): C 180.037 180.037 178.503 1.534
RESID 69 (P): CA 66.392 66.392 65.723 0.669
RESID 69 (P): CB 30.374 30.374 31.041 -0.667
RESID 70 (E): N 117.615 117.615 117.771 -0.156
RESID 70 (E): HA 4.108 4.108 4.171 -0.063
RESID 70 (E): C 178.773 178.773 178.811 -0.038
RESID 70 (E): CA 58.566 58.566 58.062 0.504
RESID 70 (E): CB 29.026 29.026 29.254 -0.228
RESID 70 (E): H 7.969 7.969 7.734 0.235
RESID 71 (F): N 123.460 123.460 122.544 0.916
RESID 71 (F): HA 3.974 3.974 4.193 -0.219
RESID 71 (F): C 177.041 177.041 176.431 0.610
RESID 71 (F): CA 61.027 61.027 61.284 -0.257
RESID 71 (F): CB 39.707 39.707 39.455 0.252
RESID 71 (F): H 8.861 8.861 8.126 0.735
RESID 72 (L): N 118.749 118.749 118.085 0.664
RESID 72 (L): HA 3.368 3.368 3.374 -0.006
RESID 72 (L): C 178.949 178.949 178.581 0.368
RESID 72 (L): CA 57.596 57.596 57.736 -0.140
RESID 72 (L): CB 40.742 40.742 40.254 0.488
RESID 72 (L): H 8.411 8.411 7.704 0.707
RESID 73 (T): N 115.213 115.213 108.417 6.796
RESID 73 (T): HA 3.753 3.753 4.010 -0.257
RESID 73 (T): C 175.955 175.955 176.188 -0.233
RESID 73 (T): CA 66.313 66.313 64.278 2.034
RESID 73 (T): CB 68.075 68.075 69.130 -1.055
RESID 73 (T): H 7.522 7.522 7.243 0.279
RESID 74 (M): N 121.455 121.455 121.939 -0.484
RESID 74 (M): HA 3.773 3.773 4.179 -0.406
RESID 74 (M): C 178.098 178.098 177.168 0.930
RESID 74 (M): CA 58.603 58.603 57.666 0.937
RESID 74 (M): CB 32.905 32.905 32.667 0.238
RESID 74 (M): H 7.783 7.783 7.601 0.182
RESID 75 (M): N 116.557 116.557 115.152 1.405
RESID 75 (M): HA 3.998 3.998 4.292 -0.294
RESID 75 (M): C 178.700 178.700 177.384 1.316
RESID 75 (M): CA 55.472 55.472 58.027 -2.555
RESID 75 (M): CB 30.693 30.693 31.668 -0.974
RESID 75 (M): H 8.077 8.077 7.964 0.113
RESID 76 (A): N 122.410 122.410 121.803 0.607
RESID 76 (A): HA 4.089 4.089 3.946 0.143
RESID 76 (A): C 179.683 179.683 178.925 0.758
RESID 76 (A): CA 54.376 54.376 54.507 -0.131
RESID 76 (A): CB 17.779 17.779 17.852 -0.073
RESID 76 (A): H 8.303 8.303 7.956 0.347
RESID 77 (R): N 116.451 116.451 117.421 -0.970
RESID 77 (R): HA 4.102 4.102 3.979 0.123
RESID 77 (R): C 177.701 177.701 178.609 -0.908
RESID 77 (R): CA 58.042 58.042 59.042 -1.000
RESID 77 (R): CB 30.008 30.008 29.456 0.552
RESID 77 (R): H 7.622 7.622 7.523 0.099
RESID 78 (K): N 118.021 118.021 118.203 -0.182
RESID 78 (K): HA 4.239 4.239 4.319 -0.080
RESID 78 (K): C 177.525 177.525 178.651 -1.126
RESID 78 (K): CA 56.721 56.721 57.583 -0.862
RESID 78 (K): CB 32.213 32.213 31.635 0.578
RESID 78 (K): H 7.577 7.577 7.860 -0.283
RESID 79 (M): N 118.929 118.929 119.332 -0.403
RESID 79 (M): HA 4.351 4.351 4.386 -0.035
RESID 79 (M): C 176.322 176.322 176.922 -0.600
RESID 79 (M): CA 56.345 56.345 56.532 -0.188
RESID 79 (M): CB 32.946 32.946 32.884 0.062
RESID 79 (M): H 7.772 7.772 7.370 0.402
RESID 80 (K): N 120.686 120.686 118.778 1.908
RESID 80 (K): HA 4.327 4.327 4.341 -0.014
RESID 80 (K): C 176.395 176.395 175.580 0.815
RESID 80 (K): CA 56.144 56.144 55.486 0.659
RESID 80 (K): CB 32.808 32.808 32.292 0.516
RESID 80 (K): H 7.955 7.955 7.536 0.419
RESID 81 (D): N 121.721 121.721 118.630 3.091
RESID 81 (D): HA 4.689 4.689 4.309 0.380
RESID 81 (D): C 176.644 176.644 174.955 1.689
RESID 81 (D): CA 54.286 54.286 55.023 -0.737
RESID 81 (D): CB 40.793 40.793 39.613 1.180
RESID 81 (D): H 8.341 8.341 7.920 0.421
RESID 82 (T): N 114.594 114.594 111.714 2.880
RESID 82 (T): HA 4.323 4.323 4.055 0.268
RESID 82 (T): C 174.584 174.584 175.138 -0.554
RESID 82 (T): CA 61.955 61.955 63.580 -1.625
RESID 82 (T): CB 69.586 69.586 68.375 1.211
RESID 82 (T): H 8.123 8.123 7.801 0.322
RESID 83 (D): N 123.126 123.126 125.940 -2.814
RESID 83 (D): HA 4.699 4.699 4.213 0.486
RESID 83 (D): C 176.674 176.674 177.901 -1.227
RESID 83 (D): CA 54.491 54.491 56.982 -2.491
RESID 83 (D): CB 41.040 41.040 40.441 0.599
RESID 83 (D): H 8.439 8.439 8.402 0.037
RESID 84 (S): N 116.982 116.982 116.018 0.964
RESID 84 (S): HA 4.458 4.458 4.185 0.273
RESID 84 (S): C 175.393 175.393 176.023 -0.630
RESID 84 (S): CA 58.943 58.943 60.956 -2.013
RESID 84 (S): CB 63.550 63.550 62.435 1.115
RESID 84 (S): H 8.418 8.418 8.438 -0.020
RESID 85 (E): N 122.632 122.632 120.330 2.302
RESID 85 (E): HA 4.211 4.211 4.119 0.092
RESID 85 (E): C 177.716 177.716 178.320 -0.604
RESID 85 (E): CA 58.539 58.539 58.832 -0.293
RESID 85 (E): CB 29.227 29.227 28.835 0.392
RESID 85 (E): H 8.504 8.504 8.203 0.301
RESID 86 (E): N 119.077 119.077 119.873 -0.796
RESID 86 (E): HA 4.061 4.061 4.003 0.058
RESID 86 (E): C 178.885 178.885 178.245 0.640
RESID 86 (E): CA 59.365 59.365 58.984 0.381
RESID 86 (E): CB 29.065 29.065 29.574 -0.509
RESID 86 (E): H 8.333 8.333 7.915 0.418
RESID 87 (E): N 119.138 119.138 120.434 -1.296
RESID 87 (E): HA 4.146 4.146 4.336 -0.190
RESID 87 (E): C 179.823 179.823 178.845 0.978
RESID 87 (E): CA 58.910 58.910 58.958 -0.048
RESID 87 (E): CB 29.266 29.266 29.463 -0.197
RESID 87 (E): H 8.130 8.130 7.474 0.656
RESID 88 (L): N 122.103 122.103 120.404 1.699
RESID 88 (L): HA 4.391 4.391 4.150 0.241
RESID 88 (L): C 178.905 178.905 178.791 0.114
RESID 88 (L): CA 57.716 57.716 57.838 -0.122
RESID 88 (L): CB 41.861 41.861 41.953 -0.092
RESID 88 (L): H 8.152 8.152 7.488 0.664
RESID 89 (R): N 120.092 120.092 118.676 1.416
RESID 89 (R): HA 4.050 4.050 4.095 -0.045
RESID 89 (R): C 179.507 179.507 179.216 0.291
RESID 89 (R): CA 59.411 59.411 59.571 -0.160
RESID 89 (R): CB 29.460 29.460 29.905 -0.445
RESID 89 (R): H 8.499 8.499 7.763 0.736
RESID 90 (E): N 119.315 119.315 119.260 0.055
RESID 90 (E): HA 4.167 4.167 4.036 0.131
RESID 90 (E): C 178.068 178.068 178.770 -0.702
RESID 90 (E): CA 58.590 58.590 59.392 -0.801
RESID 90 (E): CB 28.929 28.929 29.247 -0.318
RESID 90 (E): H 8.040 8.040 7.845 0.195
RESID 91 (A): N 121.794 121.794 121.803 -0.009
RESID 91 (A): HA 4.211 4.211 4.212 -0.001
RESID 91 (A): C 179.855 179.855 179.680 0.175
RESID 91 (A): CA 54.726 54.726 54.594 0.132
RESID 91 (A): CB 17.570 17.570 18.277 -0.707
RESID 91 (A): H 7.996 7.996 7.493 0.503
RESID 92 (F): N 119.368 119.368 118.962 0.406
RESID 92 (F): HA 3.130 3.130 3.791 -0.661
RESID 92 (F): C 176.454 176.454 177.139 -0.685
RESID 92 (F): CA 61.232 61.232 61.217 0.015
RESID 92 (F): CB 38.927 38.927 39.199 -0.272
RESID 92 (F): H 8.360 8.360 8.325 0.035
RESID 93 (R): N 117.178 117.178 119.496 -2.318
RESID 93 (R): HA 3.865 3.865 4.079 -0.214
RESID 93 (R): C 178.421 178.421 178.522 -0.101
RESID 93 (R): CA 58.841 58.841 57.962 0.878
RESID 93 (R): CB 29.906 29.906 29.529 0.377
RESID 93 (R): H 7.895 7.895 7.704 0.191
RESID 94 (V): N 115.719 115.719 118.808 -3.089
RESID 94 (V): HA 3.600 3.600 3.670 -0.070
RESID 94 (V): C 177.334 177.334 177.762 -0.428
RESID 94 (V): CA 65.032 65.032 65.852 -0.820
RESID 94 (V): CB 31.544 31.544 31.268 0.276
RESID 94 (V): H 7.541 7.541 7.885 -0.344
RESID 95 (E): N 117.921 117.921 115.859 2.062
RESID 95 (E): HA 4.008 4.008 4.099 -0.091
RESID 95 (E): C 176.953 176.953 177.447 -0.494
RESID 95 (E): CA 58.256 58.256 58.035 0.222
RESID 95 (E): CB 28.687 28.687 30.146 -1.459
RESID 95 (E): H 7.011 7.011 7.300 -0.289
RESID 96 (D): N 117.365 117.365 119.754 -2.389
RESID 96 (D): HA 4.450 4.450 4.921 -0.471
RESID 96 (D): C 177.202 177.202 176.034 1.168
RESID 96 (D): CA 51.473 51.473 52.269 -0.796
RESID 96 (D): CB 38.074 38.074 39.601 -1.527
RESID 96 (D): H 7.626 7.626 7.859 -0.233
RESID 97 (K): N 124.733 124.733 120.852 3.881
RESID 97 (K): HA 3.901 3.901 4.015 -0.114
RESID 97 (K): C 178.333 178.333 177.767 0.566
RESID 97 (K): CA 58.605 58.605 58.853 -0.248
RESID 97 (K): CB 32.430 32.430 32.401 0.029
RESID 97 (K): H 7.357 7.357 7.564 -0.207
RESID 98 (D): N 114.048 114.048 115.590 -1.542
RESID 98 (D): HA 4.568 4.568 4.465 0.103
RESID 98 (D): C 177.775 177.775 177.465 0.310
RESID 98 (D): CA 52.657 52.657 54.131 -1.474
RESID 98 (D): CB 39.593 39.593 40.054 -0.461
RESID 98 (D): H 8.352 8.352 8.207 0.145
RESID 99 (G): N 109.454 109.454 109.750 -0.296
RESID 99 (G): C 175.082 175.082 175.105 -0.023
RESID 99 (G): CA 46.827 46.827 45.837 0.991
RESID 99 (G): H 7.828 7.828 7.918 -0.090
RESID 100 (N): N 119.607 119.607 118.414 1.193
RESID 100 (N): HA 4.635 4.635 4.805 -0.170
RESID 100 (N): C 175.969 175.969 176.751 -0.782
RESID 100 (N): CA 52.483 52.483 52.950 -0.466
RESID 100 (N): CB 37.881 37.881 39.286 -1.405
RESID 100 (N): H 8.334 8.334 8.491 -0.157
RESID 101 (G): N 113.007 113.007 107.894 5.113
RESID 101 (G): C 172.314 172.314 173.228 -0.914
RESID 101 (G): CA 44.682 44.682 45.196 -0.514
RESID 101 (G): H 10.640 10.640 8.747 1.893
RESID 102 (Y): N 115.913 115.913 117.526 -1.613
RESID 102 (Y): HA 5.186 5.186 4.825 0.361
RESID 102 (Y): C 174.736 174.736 174.508 0.228
RESID 102 (Y): CA 55.662 55.662 57.330 -1.668
RESID 102 (Y): CB 42.801 42.801 42.041 0.760
RESID 102 (Y): H 7.610 7.610 8.264 -0.654
RESID 103 (I): N 127.698 127.698 124.261 3.437
RESID 103 (I): HA 4.816 4.816 4.505 0.311
RESID 103 (I): C 175.634 175.634 175.808 -0.174
RESID 103 (I): CA 60.438 60.438 60.076 0.362
RESID 103 (I): CB 38.919 38.919 39.733 -0.814
RESID 103 (I): H 10.228 10.228 8.446 1.782
RESID 104 (S): N 123.581 123.581 121.569 2.012
RESID 104 (S): HA 4.849 4.849 5.015 -0.166
RESID 104 (S): C 175.191 175.191 175.100 0.091
RESID 104 (S): CA 55.499 55.499 55.224 0.275
RESID 104 (S): CB 66.371 66.371 65.634 0.737
RESID 104 (S): H 8.947 8.947 8.401 0.546
RESID 105 (A): N 122.829 122.829 124.764 -1.935
RESID 105 (A): HA 3.929 3.929 4.055 -0.126
RESID 105 (A): C 179.272 179.272 178.785 0.487
RESID 105 (A): CA 55.660 55.660 55.534 0.126
RESID 105 (A): CB 17.683 17.683 18.571 -0.888
RESID 105 (A): H 9.251 9.251 9.105 0.146
RESID 106 (A): N 118.442 118.442 120.622 -2.180
RESID 106 (A): HA 4.037 4.037 3.940 0.097
RESID 106 (A): C 181.180 181.180 179.004 2.176
RESID 106 (A): CA 54.841 54.841 54.802 0.039
RESID 106 (A): CB 18.043 18.043 18.346 -0.303
RESID 106 (A): H 8.209 8.209 7.812 0.397
RESID 107 (E): N 118.406 118.406 118.283 0.123
RESID 107 (E): HA 3.992 3.992 3.970 0.022
RESID 107 (E): C 179.272 179.272 178.760 0.512
RESID 107 (E): CA 59.141 59.141 59.116 0.025
RESID 107 (E): CB 28.756 28.756 29.265 -0.509
RESID 107 (E): H 7.752 7.752 7.866 -0.114
RESID 108 (L): N 122.413 122.413 119.918 2.495
RESID 108 (L): HA 4.072 4.072 4.006 0.066
RESID 108 (L): C 178.553 178.553 178.928 -0.375
RESID 108 (L): CA 57.292 57.292 57.849 -0.557
RESID 108 (L): CB 41.443 41.443 41.548 -0.105
RESID 108 (L): H 8.793 8.793 8.140 0.653
RESID 109 (R): N 118.074 118.074 119.006 -0.932
RESID 109 (R): HA 3.857 3.857 4.013 -0.156
RESID 109 (R): C 179.140 179.140 179.208 -0.068
RESID 109 (R): CA 59.786 59.786 59.394 0.392
RESID 109 (R): CB 29.824 29.824 30.352 -0.528
RESID 109 (R): H 8.421 8.421 7.958 0.463
RESID 110 (I): N 120.191 120.191 115.759 4.432
RESID 110 (I): HA 3.787 3.787 3.885 -0.098
RESID 110 (I): C 177.804 177.804 177.919 -0.115
RESID 110 (I): CA 64.553 64.553 64.236 0.317
RESID 110 (I): CB 38.058 38.058 37.732 0.326
RESID 110 (I): H 7.401 7.401 7.689 -0.288
RESID 111 (V): N 120.330 120.330 122.355 -2.025
RESID 111 (V): HA 3.763 3.763 4.081 -0.318
RESID 111 (V): C 178.802 178.802 177.666 1.136
RESID 111 (V): CA 65.690 65.690 65.290 0.400
RESID 111 (V): CB 31.592 31.592 32.477 -0.885
RESID 111 (V): H 7.907 7.907 7.656 0.251
RESID 112 (M): N 116.794 116.794 118.006 -1.212
RESID 112 (M): HA 4.396 4.396 4.186 0.210
RESID 112 (M): C 178.890 178.890 178.512 0.378
RESID 112 (M): CA 56.719 56.719 56.928 -0.209
RESID 112 (M): CB 30.384 30.384 30.911 -0.527
RESID 112 (M): H 8.355 8.355 8.180 0.175
RESID 113 (T): N 117.282 117.282 114.692 2.590
RESID 113 (T): HA 4.187 4.187 3.992 0.195
RESID 113 (T): C 178.112 178.112 176.153 1.959
RESID 113 (T): CA 65.902 65.902 67.192 -1.290
RESID 113 (T): CB 68.642 68.642 68.380 0.262
RESID 113 (T): H 8.314 8.314 7.986 0.328
RESID 114 (N): N 122.220 122.220 117.057 5.163
RESID 114 (N): HA 4.592 4.592 4.597 -0.005
RESID 114 (N): C 176.644 176.644 176.840 -0.196
RESID 114 (N): CA 55.154 55.154 54.644 0.510
RESID 114 (N): CB 37.596 37.596 38.068 -0.472
RESID 114 (N): H 8.483 8.483 7.659 0.824
RESID 115 (R): N 117.970 117.970 119.053 -1.083
RESID 115 (R): HA 4.429 4.429 4.331 0.098
RESID 115 (R): C 176.366 176.366 177.385 -1.019
RESID 115 (R): CA 56.399 56.399 56.458 -0.059
RESID 115 (R): CB 30.500 30.500 29.992 0.508
RESID 115 (R): H 7.776 7.776 8.155 -0.379
RESID 116 (G): N 107.547 107.547 106.952 0.595
RESID 116 (G): C 174.384 174.384 174.492 -0.108
RESID 116 (G): CA 45.207 45.207 45.374 -0.167
RESID 116 (G): H 7.968 7.968 7.974 -0.006
RESID 117 (E): N 119.975 119.975 119.017 0.958
RESID 117 (E): HA 4.406 4.406 4.454 -0.048
RESID 117 (E): C 175.558 175.558 176.153 -0.595
RESID 117 (E): CA 55.177 55.177 54.894 0.283
RESID 117 (E): CB 30.400 30.400 30.258 0.142
RESID 117 (E): H 7.934 7.934 8.018 -0.084
RESID 118 (K): N 124.035 124.035 119.488 4.547
RESID 118 (K): HA 4.404 4.404 4.132 0.272
RESID 118 (K): C 175.441 175.441 175.217 0.224
RESID 118 (K): CA 55.267 55.267 57.275 -2.007
RESID 118 (K): CB 31.850 31.850 32.507 -0.657
RESID 118 (K): H 8.626 8.626 7.888 0.738
RESID 119 (L): N 124.745 124.745 126.510 -1.765
RESID 119 (L): HA 4.770 4.770 4.939 -0.169
RESID 119 (L): C 178.127 178.127 177.112 1.015
RESID 119 (L): CA 53.839 53.839 52.665 1.174
RESID 119 (L): CB 44.323 44.323 45.099 -0.776
RESID 119 (L): H 8.140 8.140 8.155 -0.015
RESID 120 (T): N 114.555 114.555 117.813 -3.258
RESID 120 (T): HA 4.477 4.477 4.200 0.277
RESID 120 (T): C 175.514 175.514 175.038 0.476
RESID 120 (T): CA 60.613 60.613 62.410 -1.796
RESID 120 (T): CB 70.902 70.902 69.893 1.009
RESID 120 (T): H 9.220 9.220 8.569 0.651
RESID 121 (D): N 121.128 121.128 122.488 -1.360
RESID 121 (D): HA 4.228 4.228 4.245 -0.017
RESID 121 (D): C 178.655 178.655 178.431 0.224
RESID 121 (D): CA 57.752 57.752 58.198 -0.446
RESID 121 (D): CB 39.315 39.315 40.616 -1.301
RESID 121 (D): H 8.921 8.921 8.787 0.134
RESID 122 (E): N 119.266 119.266 119.197 0.069
RESID 122 (E): HA 4.119 4.119 3.978 0.141
RESID 122 (E): C 179.184 179.184 178.346 0.838
RESID 122 (E): CA 59.772 59.772 59.530 0.242
RESID 122 (E): CB 28.866 28.866 29.557 -0.691
RESID 122 (E): H 8.712 8.712 8.567 0.145
RESID 123 (E): N 120.455 120.455 118.248 2.207
RESID 123 (E): HA 4.023 4.023 4.113 -0.090
RESID 123 (E): C 180.123 180.123 179.345 0.778
RESID 123 (E): CA 59.090 59.090 58.814 0.276
RESID 123 (E): CB 30.213 30.213 29.575 0.638
RESID 123 (E): H 7.763 7.763 7.667 0.096
RESID 124 (V): N 121.726 121.726 115.719 6.007
RESID 124 (V): HA 3.607 3.607 3.756 -0.149
RESID 124 (V): C 177.337 177.337 177.097 0.240
RESID 124 (V): CA 66.732 66.732 66.316 0.416
RESID 124 (V): CB 31.042 31.042 31.638 -0.596
RESID 124 (V): H 8.119 8.119 8.075 0.044
RESID 125 (D): N 119.880 119.880 120.534 -0.654
RESID 125 (D): HA 4.351 4.351 4.345 0.006
RESID 125 (D): C 179.323 179.323 178.601 0.722
RESID 125 (D): CA 57.375 57.375 57.482 -0.107
RESID 125 (D): CB 40.112 40.112 40.626 -0.514
RESID 125 (D): H 8.051 8.051 7.532 0.519
RESID 126 (E): N 119.798 119.798 120.813 -1.015
RESID 126 (E): HA 4.021 4.021 3.992 0.029
RESID 126 (E): C 177.966 177.966 178.624 -0.658
RESID 126 (E): CA 58.973 58.973 59.111 -0.138
RESID 126 (E): CB 29.084 29.084 29.235 -0.151
RESID 126 (E): H 8.047 8.047 8.013 0.034
RESID 127 (M): N 119.443 119.443 117.815 1.628
RESID 127 (M): HA 4.137 4.137 4.163 -0.026
RESID 127 (M): C 179.859 179.859 178.905 0.954
RESID 127 (M): CA 59.137 59.137 57.496 1.641
RESID 127 (M): CB 32.239 32.239 31.717 0.522
RESID 127 (M): H 7.795 7.795 7.433 0.362
RESID 128 (I): N 120.667 120.667 119.042 1.625
RESID 128 (I): HA 3.521 3.521 3.673 -0.152
RESID 128 (I): C 177.657 177.657 178.495 -0.838
RESID 128 (I): CA 63.812 63.812 64.473 -0.661
RESID 128 (I): CB 35.987 35.987 36.773 -0.786
RESID 128 (I): H 8.158 8.158 8.059 0.099
RESID 129 (R): N 119.725 119.725 117.489 2.236
RESID 129 (R): HA 4.069 4.069 4.324 -0.255
RESID 129 (R): C 178.920 178.920 178.198 0.722
RESID 129 (R): CA 59.615 59.615 57.802 1.813
RESID 129 (R): CB 29.882 29.882 29.772 0.110
RESID 129 (R): H 8.270 8.270 7.545 0.725
RESID 130 (E): N 115.236 115.236 115.447 -0.211
RESID 130 (E): HA 4.094 4.094 4.194 -0.100
RESID 130 (E): C 177.349 177.349 177.118 0.231
RESID 130 (E): CA 57.900 57.900 58.438 -0.538
RESID 130 (E): CB 29.823 29.823 29.437 0.386
RESID 130 (E): H 7.953 7.953 7.893 0.060
RESID 131 (T): N 112.585 112.585 111.232 1.353
RESID 131 (T): HA 4.239 4.239 4.372 -0.133
RESID 131 (T): C 174.149 174.149 173.429 0.720
RESID 131 (T): CA 62.887 62.887 62.769 0.118
RESID 131 (T): CB 69.337 69.337 70.635 -1.298
RESID 131 (T): H 7.465 7.465 7.441 0.024
RESID 132 (D): N 121.237 121.237 122.424 -1.187
RESID 132 (D): HA 4.478 4.478 4.758 -0.280
RESID 132 (D): C 175.777 175.777 177.260 -1.483
RESID 132 (D): CA 53.954 53.954 53.637 0.317
RESID 132 (D): CB 40.440 40.440 42.006 -1.566
RESID 132 (D): H 8.070 8.070 8.160 -0.090
RESID 133 (I): N 127.244 127.244 124.396 2.848
RESID 133 (I): HA 3.976 3.976 4.018 -0.042
RESID 133 (I): C 177.628 177.628 176.601 1.027
RESID 133 (I): CA 62.866 62.866 62.587 0.279
RESID 133 (I): CB 38.478 38.478 38.613 -0.135
RESID 133 (I): H 8.345 8.345 8.440 -0.095
RESID 134 (D): N 116.893 116.893 117.833 -0.940
RESID 134 (D): HA 4.533 4.533 4.578 -0.045
RESID 134 (D): C 178.259 178.259 177.625 0.634
RESID 134 (D): CA 53.543 53.543 53.759 -0.216
RESID 134 (D): CB 39.838 39.838 40.902 -1.064
RESID 134 (D): H 8.297 8.297 8.167 0.130
RESID 135 (G): N 108.287 108.287 109.093 -0.806
RESID 135 (G): C 175.250 175.250 175.556 -0.306
RESID 135 (G): CA 47.097 47.097 46.249 0.848
RESID 135 (G): H 7.623 7.623 7.849 -0.226
RESID 136 (D): N 120.541 120.541 120.400 0.141
RESID 136 (D): HA 4.480 4.480 4.502 -0.022
RESID 136 (D): C 177.584 177.584 177.912 -0.328
RESID 136 (D): CA 53.375 53.375 53.634 -0.259
RESID 136 (D): CB 39.893 39.893 41.018 -1.125
RESID 136 (D): H 8.290 8.290 8.239 0.051
RESID 137 (G): N 112.490 112.490 108.970 3.520
RESID 137 (G): C 172.828 172.828 172.987 -0.159
RESID 137 (G): CA 45.470 45.470 45.136 0.334
RESID 137 (G): H 10.224 10.224 8.099 2.125
RESID 138 (Q): N 115.266 115.266 116.122 -0.856
RESID 138 (Q): HA 4.869 4.869 5.403 -0.534
RESID 138 (Q): C 174.677 174.677 174.348 0.329
RESID 138 (Q): CA 52.786 52.786 54.042 -1.256
RESID 138 (Q): CB 31.743 31.743 32.588 -0.845
RESID 138 (Q): H 7.992 7.992 8.409 -0.417
RESID 139 (V): N 125.667 125.667 123.789 1.878
RESID 139 (V): HA 5.112 5.112 5.198 -0.086
RESID 139 (V): C 175.763 175.763 175.094 0.669
RESID 139 (V): CA 61.679 61.679 60.900 0.779
RESID 139 (V): CB 33.532 33.532 33.286 0.246
RESID 139 (V): H 9.227 9.227 8.638 0.589
RESID 140 (N): N 128.431 128.431 125.440 2.991
RESID 140 (N): HA 5.274 5.274 5.309 -0.035
RESID 140 (N): C 175.079 175.079 175.863 -0.784
RESID 140 (N): CA 50.666 50.666 50.303 0.363
RESID 140 (N): CB 38.227 38.227 41.202 -2.975
RESID 140 (N): H 9.360 9.360 8.334 1.026
RESID 141 (Y): N 119.146 119.146 120.919 -1.773
RESID 141 (Y): HA 3.386 3.386 4.060 -0.674
RESID 141 (Y): C 176.092 176.092 177.371 -1.279
RESID 141 (Y): CA 62.058 62.058 63.781 -1.723
RESID 141 (Y): CB 37.359 37.359 38.061 -0.702
RESID 141 (Y): H 8.451 8.451 9.031 -0.580
RESID 142 (E): N 118.431 118.431 117.766 0.665
RESID 142 (E): HA 3.682 3.682 4.113 -0.431
RESID 142 (E): C 180.226 180.226 177.644 2.582
RESID 142 (E): CA 60.083 60.083 58.708 1.375
RESID 142 (E): CB 28.546 28.546 28.213 0.333
RESID 142 (E): H 8.097 8.097 8.784 -0.687
RESID 143 (E): N 120.068 120.068 118.959 1.109
RESID 143 (E): HA 3.990 3.990 4.317 -0.327
RESID 143 (E): C 179.060 179.060 178.638 0.422
RESID 143 (E): CA 58.574 58.574 58.524 0.050
RESID 143 (E): CB 29.182 29.182 30.157 -0.976
RESID 143 (E): H 8.667 8.667 7.758 0.909
RESID 144 (F): N 123.392 123.392 122.724 0.668
RESID 144 (F): HA 3.967 3.967 4.340 -0.373
RESID 144 (F): C 176.982 176.982 177.756 -0.774
RESID 144 (F): CA 61.446 61.446 60.903 0.543
RESID 144 (F): CB 39.695 39.695 39.946 -0.251
RESID 144 (F): H 8.731 8.731 8.861 -0.130
RESID 145 (V): N 119.201 119.201 116.599 2.602
RESID 145 (V): HA 3.193 3.193 3.695 -0.502
RESID 145 (V): C 179.228 179.228 177.868 1.360
RESID 145 (V): CA 66.662 66.662 65.951 0.712
RESID 145 (V): CB 31.284 31.284 30.425 0.859
RESID 145 (V): H 8.671 8.671 8.452 0.219
RESID 146 (Q): N 119.252 119.252 118.491 0.761
RESID 146 (Q): HA 3.916 3.916 4.014 -0.098
RESID 146 (Q): C 177.825 177.825 177.960 -0.135
RESID 146 (Q): CA 58.567 58.567 58.765 -0.198
RESID 146 (Q): CB 27.820 27.820 27.922 -0.102
RESID 146 (Q): H 7.767 7.767 7.849 -0.082
RESID 147 (R): N 118.529 118.529 118.161 0.368
RESID 147 (R): HA 4.172 4.172 3.975 0.197
RESID 147 (R): C 178.112 178.112 177.783 0.329
RESID 147 (R): CA 57.509 57.509 58.208 -0.699
RESID 147 (R): CB 30.114 30.114 29.789 0.325
RESID 147 (R): H 7.628 7.628 7.486 0.142
RESID 148 (M): N 115.755 115.755 117.524 -1.769
RESID 148 (M): HA 4.304 4.304 4.302 0.002
RESID 148 (M): C 177.628 177.628 177.796 -0.168
RESID 148 (M): CA 55.489 55.489 57.515 -2.026
RESID 148 (M): CB 31.773 31.773 32.866 -1.093
RESID 148 (M): H 8.003 8.003 7.897 0.106
RESID 149 (T): N 110.062 110.062 113.295 -3.233
RESID 149 (T): HA 4.349 4.349 4.203 0.146
RESID 149 (T): C 174.149 174.149 174.323 -0.174
RESID 149 (T): CA 61.775 61.775 63.137 -1.362
RESID 149 (T): CB 69.780 69.780 69.222 0.558
RESID 149 (T): H 7.682 7.682 7.725 -0.043
RESID 150 (A): N 126.503 126.503 121.902 4.601
RESID 150 (A): HA 4.330 4.330 3.982 0.348
RESID 150 (A): CA 52.535 52.535 52.838 -0.303
RESID 150 (A): CB 18.734 18.734 18.133 0.601
RESID 150 (A): H 7.651 7.651 7.453 0.198
N HA C CA CB H
RESID 3 (M): 0.304 -0.029 -0.273 -0.727 -0.419 -0.013
RESID 4 (A): 0.385 0.059 0.501 -0.677 0.188 0.326
RESID 5 (D): 1.123 -0.045 -0.499 -0.069 -0.719 0.058
RESID 6 (Q): -1.961 -0.041 1.019 0.294 1.938 0.091
RESID 7 (L): 0.106 0.113 0.914 0.285 -0.210 0.518
RESID 8 (T): -5.367 0.226 -0.185 -2.398 1.064 0.353
RESID 9 (E): -2.045 -0.014 0.832 -0.044 -0.401 0.072
RESID 10 (E): 3.266 0.016 0.407 0.746 -0.384 0.082
RESID 11 (Q): 2.236 -0.365 -0.130 0.260 -0.262 -0.157
RESID 12 (I): -1.718 -0.320 -0.353 0.098 -0.258 0.102
RESID 13 (A): -0.198 0.030 1.235 -0.108 -0.839 -0.223
RESID 14 (E): 0.893 -0.027 1.505 1.007 -0.309 0.089
RESID 15 (F): 0.618 0.532 0.484 -3.120 -1.452 0.272
RESID 16 (K): 4.385 -0.179 0.440 0.535 -0.077 0.672
RESID 17 (E): -0.328 0.026 0.798 -0.044 -0.318 0.072
RESID 18 (A): 0.008 0.092 -0.845 -0.364 -0.794 0.068
RESID 19 (F): 1.293 -0.530 -0.089 0.852 0.136 0.328
RESID 20 (S): -3.218 -0.136 -1.285 -0.757 -0.463 0.065
RESID 21 (L): 2.867 -0.194 -0.286 -0.528 -0.285 -0.306
RESID 22 (F): -4.535 0.021 0.986 -1.617 1.058 -0.567
RESID 23 (D): -0.837 -0.196 0.510 -1.309 -1.844 0.103
RESID 24 (K): -0.663 0.014 0.292 -0.388 0.015 -0.326
RESID 25 (D): -1.454 0.101 0.093 -2.054 -1.241 0.116
RESID 26 (G): 1.002 ----- -0.221 0.880 ----- -0.563
RESID 27 (D): -0.175 -0.036 -0.473 -0.244 -0.803 -0.093
RESID 28 (G): 4.021 ----- 0.092 -0.330 ----- 2.287
RESID 29 (T): 2.608 0.017 -0.673 -1.161 0.451 -0.334
RESID 30 (I): 0.139 0.444 0.172 -0.360 1.476 0.803
RESID 31 (T): -5.287 0.172 0.198 -1.021 1.764 -0.006
RESID 32 (T): -1.956 -0.253 0.900 0.355 -1.218 0.156
RESID 33 (K): -1.131 0.155 1.347 -0.777 -0.136 -0.352
RESID 34 (E): 2.698 -0.051 -0.242 0.201 -0.060 0.017
RESID 35 (L): -0.480 -0.147 -0.054 -0.458 0.580 0.265
RESID 36 (G): 23.143 ----- -1.093 0.655 ----- 0.354
RESID 37 (T): -0.694 -0.062 1.045 -0.283 -0.306 0.256
RESID 38 (V): 0.255 0.011 1.048 0.192 0.028 0.002
RESID 39 (M): 1.725 -0.011 0.942 1.994 0.070 0.510
RESID 40 (R): -1.179 0.610 2.138 -0.322 -1.198 0.817
RESID 41 (S): 2.568 0.133 -0.753 0.203 -0.249 0.269
RESID 42 (L): 0.630 0.149 0.092 -0.727 0.019 -0.096
RESID 43 (G): 0.137 ----- -0.312 0.466 ----- 0.203
RESID 44 (Q): -1.816 -0.017 -0.401 -0.191 -0.490 0.099
RESID 45 (N): -0.966 0.256 ----- -0.803 -0.766 0.166
RESID 46 (P): ----- -0.106 1.950 -0.329 -2.158 -----
RESID 47 (T): -1.218 -0.081 -0.940 0.716 -0.580 0.224
RESID 48 (E): -4.849 0.008 0.756 0.028 -0.865 -0.099
RESID 49 (A): -1.105 0.061 0.707 -0.127 -0.438 0.621
RESID 50 (E): 0.610 -0.182 0.752 0.185 -0.340 -0.154
RESID 51 (L): 1.432 -0.145 -0.600 1.732 1.715 0.720
RESID 52 (Q): -1.813 -0.091 0.907 -0.802 -0.145 0.154
RESID 53 (D): 0.590 -0.031 0.280 -0.266 -0.603 0.260
RESID 54 (M): 3.285 -0.409 0.812 0.901 0.062 0.557
RESID 55 (I): -0.717 -0.189 0.330 0.540 -1.213 0.561
RESID 56 (N): -1.317 0.005 0.226 -0.774 -0.994 0.339
RESID 57 (E): -0.692 -0.168 -0.250 0.310 0.044 -0.296
RESID 58 (V): -5.384 0.252 0.011 -1.716 -0.255 -0.212
RESID 59 (D): 0.377 -0.220 0.288 -0.807 -1.357 -0.204
RESID 60 (A): -20.584 0.091 0.194 -0.205 -0.534 0.051
RESID 61 (D): -2.250 0.133 -0.053 -1.663 -1.572 0.068
RESID 62 (G): -0.919 ----- -0.440 1.159 ----- -0.732
RESID 63 (N): -0.470 -0.030 0.584 -0.632 -1.764 -0.611
RESID 64 (G): 3.366 ----- -0.217 0.120 ----- 2.273
RESID 65 (T): -4.818 0.124 -0.037 -1.888 -0.893 -0.361
RESID 66 (I): -0.794 0.786 0.446 -1.506 0.709 0.505
RESID 67 (D): 0.403 0.300 -0.320 -1.930 -0.671 0.265
RESID 68 (F): -4.392 0.125 ----- 0.534 -1.178 -0.176
RESID 69 (P): ----- -0.062 1.534 0.669 -0.667 -----
RESID 70 (E): -0.156 -0.063 -0.038 0.504 -0.228 0.235
RESID 71 (F): 0.916 -0.219 0.610 -0.257 0.252 0.735
RESID 72 (L): 0.664 -0.006 0.368 -0.140 0.488 0.707
RESID 73 (T): 6.796 -0.257 -0.233 2.034 -1.055 0.279
RESID 74 (M): -0.484 -0.406 0.930 0.937 0.238 0.182
RESID 75 (M): 1.405 -0.294 1.316 -2.555 -0.974 0.113
RESID 76 (A): 0.607 0.143 0.758 -0.131 -0.073 0.347
RESID 77 (R): -0.970 0.123 -0.908 -1.000 0.552 0.099
RESID 78 (K): -0.182 -0.080 -1.126 -0.862 0.578 -0.283
RESID 79 (M): -0.403 -0.035 -0.600 -0.188 0.062 0.402
RESID 80 (K): 1.908 -0.014 0.815 0.659 0.516 0.419
RESID 81 (D): 3.091 0.380 1.689 -0.737 1.180 0.421
RESID 82 (T): 2.880 0.268 -0.554 -1.625 1.211 0.322
RESID 83 (D): -2.814 0.486 -1.227 -2.491 0.599 0.037
RESID 84 (S): 0.964 0.273 -0.630 -2.013 1.115 -0.020
RESID 85 (E): 2.302 0.092 -0.604 -0.293 0.392 0.301
RESID 86 (E): -0.796 0.058 0.640 0.381 -0.509 0.418
RESID 87 (E): -1.296 -0.190 0.978 -0.048 -0.197 0.656
RESID 88 (L): 1.699 0.241 0.114 -0.122 -0.092 0.664
RESID 89 (R): 1.416 -0.045 0.291 -0.160 -0.445 0.736
RESID 90 (E): 0.055 0.131 -0.702 -0.801 -0.318 0.195
RESID 91 (A): -0.009 -0.001 0.175 0.132 -0.707 0.503
RESID 92 (F): 0.406 -0.661 -0.685 0.015 -0.272 0.035
RESID 93 (R): -2.318 -0.214 -0.101 0.878 0.377 0.191
RESID 94 (V): -3.089 -0.070 -0.428 -0.820 0.276 -0.344
RESID 95 (E): 2.062 -0.091 -0.494 0.222 -1.459 -0.289
RESID 96 (D): -2.389 -0.471 1.168 -0.796 -1.527 -0.233
RESID 97 (K): 3.881 -0.114 0.566 -0.248 0.029 -0.207
RESID 98 (D): -1.542 0.103 0.310 -1.474 -0.461 0.145
RESID 99 (G): -0.296 ----- -0.023 0.991 ----- -0.090
RESID 100 (N): 1.193 -0.170 -0.782 -0.466 -1.405 -0.157
RESID 101 (G): 5.113 ----- -0.914 -0.514 ----- 1.893
RESID 102 (Y): -1.613 0.361 0.228 -1.668 0.760 -0.654
RESID 103 (I): 3.437 0.311 -0.174 0.362 -0.814 1.782
RESID 104 (S): 2.012 -0.166 0.091 0.275 0.737 0.546
RESID 105 (A): -1.935 -0.126 0.487 0.126 -0.888 0.146
RESID 106 (A): -2.180 0.097 2.176 0.039 -0.303 0.397
RESID 107 (E): 0.123 0.022 0.512 0.025 -0.509 -0.114
RESID 108 (L): 2.495 0.066 -0.375 -0.557 -0.105 0.653
RESID 109 (R): -0.932 -0.156 -0.068 0.392 -0.528 0.463
RESID 110 (I): 4.432 -0.098 -0.115 0.317 0.326 -0.288
RESID 111 (V): -2.025 -0.318 1.136 0.400 -0.885 0.251
RESID 112 (M): -1.212 0.210 0.378 -0.209 -0.527 0.175
RESID 113 (T): 2.590 0.195 1.959 -1.290 0.262 0.328
RESID 114 (N): 5.163 -0.005 -0.196 0.510 -0.472 0.824
RESID 115 (R): -1.083 0.098 -1.019 -0.059 0.508 -0.379
RESID 116 (G): 0.595 ----- -0.108 -0.167 ----- -0.006
RESID 117 (E): 0.958 -0.048 -0.595 0.283 0.142 -0.084
RESID 118 (K): 4.547 0.272 0.224 -2.007 -0.657 0.738
RESID 119 (L): -1.765 -0.169 1.015 1.174 -0.776 -0.015
RESID 120 (T): -3.258 0.277 0.476 -1.796 1.009 0.651
RESID 121 (D): -1.360 -0.017 0.224 -0.446 -1.301 0.134
RESID 122 (E): 0.069 0.141 0.838 0.242 -0.691 0.145
RESID 123 (E): 2.207 -0.090 0.778 0.276 0.638 0.096
RESID 124 (V): 6.007 -0.149 0.240 0.416 -0.596 0.044
RESID 125 (D): -0.654 0.006 0.722 -0.107 -0.514 0.519
RESID 126 (E): -1.015 0.029 -0.658 -0.138 -0.151 0.034
RESID 127 (M): 1.628 -0.026 0.954 1.641 0.522 0.362
RESID 128 (I): 1.625 -0.152 -0.838 -0.661 -0.786 0.099
RESID 129 (R): 2.236 -0.255 0.722 1.813 0.110 0.725
RESID 130 (E): -0.211 -0.100 0.231 -0.538 0.386 0.060
RESID 131 (T): 1.353 -0.133 0.720 0.118 -1.298 0.024
RESID 132 (D): -1.187 -0.280 -1.483 0.317 -1.566 -0.090
RESID 133 (I): 2.848 -0.042 1.027 0.279 -0.135 -0.095
RESID 134 (D): -0.940 -0.045 0.634 -0.216 -1.064 0.130
RESID 135 (G): -0.806 ----- -0.306 0.848 ----- -0.226
RESID 136 (D): 0.141 -0.022 -0.328 -0.259 -1.125 0.051
RESID 137 (G): 3.520 ----- -0.159 0.334 ----- 2.125
RESID 138 (Q): -0.856 -0.534 0.329 -1.256 -0.845 -0.417
RESID 139 (V): 1.878 -0.086 0.669 0.779 0.246 0.589
RESID 140 (N): 2.991 -0.035 -0.784 0.363 -2.975 1.026
RESID 141 (Y): -1.773 -0.674 -1.279 -1.723 -0.702 -0.580
RESID 142 (E): 0.665 -0.431 2.582 1.375 0.333 -0.687
RESID 143 (E): 1.109 -0.327 0.422 0.050 -0.976 0.909
RESID 144 (F): 0.668 -0.373 -0.774 0.543 -0.251 -0.130
RESID 145 (V): 2.602 -0.502 1.360 0.712 0.859 0.219
RESID 146 (Q): 0.761 -0.098 -0.135 -0.198 -0.102 -0.082
RESID 147 (R): 0.368 0.197 0.329 -0.699 0.325 0.142
RESID 148 (M): -1.769 0.002 -0.168 -2.026 -1.093 0.106
RESID 149 (T): -3.233 0.146 -0.174 -1.362 0.558 -0.043
RESID 150 (A): 4.601 0.348 ----- -0.303 0.601 0.198
DATA CS_STAT_INFO N RMS: 3.444 ppm Count: 146 Average Difference: -0.230 +/- 3.448 ppm
DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 160 Average Difference: -0.013 +/- 0.257 ppm
DATA CS_STAT_INFO C RMS: 0.800 ppm Count: 146 Average Difference: -0.212 +/- 0.775 ppm
DATA CS_STAT_INFO CA RMS: 0.956 ppm Count: 149 Average Difference: 0.221 +/- 0.934 ppm
DATA CS_STAT_INFO CB RMS: 0.855 ppm Count: 138 Average Difference: 0.252 +/- 0.819 ppm
DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 147 Average Difference: -0.205 +/- 0.497 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.421 4.421 3.876 0.545
RESID 2 (L): C 177.129 177.129 177.582 -0.453
RESID 2 (L): CA 55.122 55.122 57.003 -1.881
RESID 2 (L): CB 42.453 42.453 40.855 1.598
RESID 2 (L): H 8.641 8.641 8.166 0.475
RESID 3 (M): N 120.143 120.143 115.347 4.796
RESID 3 (M): HA 4.451 4.451 3.848 0.603
RESID 3 (M): C 176.835 176.835 177.409 -0.574
RESID 3 (M): CA 55.160 55.160 57.737 -2.577
RESID 3 (M): CB 32.584 32.584 30.001 2.583
RESID 3 (M): H 8.396 8.396 8.070 0.326
RESID 4 (A): N 123.344 123.344 121.998 1.346
RESID 4 (A): HA 4.060 4.060 3.996 0.064
RESID 4 (A): C 177.922 177.922 178.127 -0.205
RESID 4 (A): CA 53.550 53.550 54.740 -1.190
RESID 4 (A): CB 18.556 18.556 18.242 0.313
RESID 4 (A): H 8.396 8.396 8.221 0.175
RESID 5 (D): N 116.052 116.052 116.087 -0.035
RESID 5 (D): HA 4.509 4.509 4.528 -0.019
RESID 5 (D): C 176.366 176.366 177.458 -1.092
RESID 5 (D): CA 54.623 54.623 55.973 -1.350
RESID 5 (D): CB 40.263 40.263 40.763 -0.500
RESID 5 (D): H 8.114 8.114 8.356 -0.242
RESID 6 (Q): N 117.717 117.717 117.779 -0.062
RESID 6 (Q): HA 4.377 4.377 4.337 0.040
RESID 6 (Q): C 175.842 175.842 176.363 -0.521
RESID 6 (Q): CA 55.311 55.311 55.965 -0.654
RESID 6 (Q): CB 29.590 29.590 29.644 -0.054
RESID 6 (Q): H 7.935 7.935 7.877 0.058
RESID 7 (L): N 121.086 121.086 120.248 0.838
RESID 7 (L): HA 4.676 4.676 4.512 0.164
RESID 7 (L): C 177.496 177.496 176.282 1.214
RESID 7 (L): CA 54.065 54.065 54.084 -0.019
RESID 7 (L): CB 43.268 43.268 43.505 -0.237
RESID 7 (L): H 7.713 7.713 7.682 0.031
RESID 8 (T): N 112.688 112.688 110.221 2.467
RESID 8 (T): HA 4.475 4.475 4.779 -0.304
RESID 8 (T): C 175.511 175.511 175.596 -0.085
RESID 8 (T): CA 60.256 60.256 59.483 0.773
RESID 8 (T): CB 71.019 71.019 71.933 -0.914
RESID 8 (T): H 8.800 8.800 9.056 -0.256
RESID 9 (E): N 120.380 120.380 120.268 0.112
RESID 9 (E): HA 3.980 3.980 4.068 -0.088
RESID 9 (E): C 179.492 179.492 178.757 0.735
RESID 9 (E): CA 59.926 59.926 59.727 0.199
RESID 9 (E): CB 28.925 28.925 29.331 -0.406
RESID 9 (E): H 9.040 9.040 8.955 0.085
RESID 10 (E): N 119.361 119.361 118.966 0.395
RESID 10 (E): HA 4.074 4.074 4.120 -0.046
RESID 10 (E): C 179.185 179.185 179.297 -0.112
RESID 10 (E): CA 59.767 59.767 59.039 0.728
RESID 10 (E): CB 28.796 28.796 29.086 -0.290
RESID 10 (E): H 8.729 8.729 7.869 0.860
RESID 11 (Q): N 120.302 120.302 118.971 1.331
RESID 11 (Q): HA 3.868 3.868 4.174 -0.306
RESID 11 (Q): C 178.318 178.318 178.560 -0.242
RESID 11 (Q): CA 58.384 58.384 57.826 0.558
RESID 11 (Q): CB 28.885 28.885 28.808 0.077
RESID 11 (Q): H 7.747 7.747 7.724 0.023
RESID 12 (I): N 119.533 119.533 121.119 -1.586
RESID 12 (I): HA 3.718 3.718 4.124 -0.406
RESID 12 (I): C 177.731 177.731 177.771 -0.040
RESID 12 (I): CA 65.959 65.959 65.408 0.551
RESID 12 (I): CB 37.511 37.511 37.983 -0.472
RESID 12 (I): H 8.456 8.456 8.367 0.089
RESID 13 (A): N 121.161 121.161 121.164 -0.003
RESID 13 (A): HA 4.139 4.139 4.002 0.137
RESID 13 (A): C 181.019 181.019 179.306 1.713
RESID 13 (A): CA 55.123 55.123 55.420 -0.297
RESID 13 (A): CB 17.504 17.504 18.116 -0.613
RESID 13 (A): H 8.018 8.018 7.921 0.097
RESID 14 (E): N 119.619 119.619 119.752 -0.133
RESID 14 (E): HA 4.164 4.164 4.086 0.078
RESID 14 (E): C 180.534 180.534 178.777 1.757
RESID 14 (E): CA 59.124 59.124 58.532 0.592
RESID 14 (E): CB 28.853 28.853 29.026 -0.173
RESID 14 (E): H 7.792 7.792 7.850 -0.058
RESID 15 (F): N 120.089 120.089 118.695 1.394
RESID 15 (F): HA 5.064 5.064 4.642 0.422
RESID 15 (F): C 178.700 178.700 178.526 0.174
RESID 15 (F): CA 58.857 58.857 60.991 -2.134
RESID 15 (F): CB 37.476 37.476 38.869 -1.393
RESID 15 (F): H 8.587 8.587 8.155 0.432
RESID 16 (K): N 123.715 123.715 120.187 3.528
RESID 16 (K): HA 4.045 4.045 4.107 -0.062
RESID 16 (K): C 179.327 179.327 179.050 0.277
RESID 16 (K): CA 59.870 59.870 59.989 -0.119
RESID 16 (K): CB 31.573 31.573 32.001 -0.428
RESID 16 (K): H 9.256 9.256 8.508 0.748
RESID 17 (E): N 120.262 120.262 119.599 0.663
RESID 17 (E): HA 4.156 4.156 4.101 0.055
RESID 17 (E): C 179.456 179.456 178.943 0.513
RESID 17 (E): CA 59.007 59.007 59.252 -0.245
RESID 17 (E): CB 28.809 28.809 29.225 -0.416
RESID 17 (E): H 7.774 7.774 7.845 -0.071
RESID 18 (A): N 122.590 122.590 121.810 0.780
RESID 18 (A): HA 4.315 4.315 4.261 0.055
RESID 18 (A): C 179.060 179.060 179.977 -0.917
RESID 18 (A): CA 54.829 54.829 55.099 -0.270
RESID 18 (A): CB 17.798 17.798 18.646 -0.848
RESID 18 (A): H 8.001 8.001 8.412 -0.411
RESID 19 (F): N 119.363 119.363 118.504 0.859
RESID 19 (F): HA 3.234 3.234 3.743 -0.509
RESID 19 (F): C 177.290 177.290 177.337 -0.047
RESID 19 (F): CA 61.757 61.757 60.678 1.079
RESID 19 (F): CB 39.138 39.138 39.045 0.093
RESID 19 (F): H 8.859 8.859 8.079 0.779
RESID 20 (S): N 112.556 112.556 114.744 -2.188
RESID 20 (S): HA 4.142 4.142 4.255 -0.113
RESID 20 (S): C 174.955 174.955 175.715 -0.760
RESID 20 (S): CA 61.007 61.007 62.511 -1.504
RESID 20 (S): CB 62.960 62.960 63.523 -0.562
RESID 20 (S): H 7.934 7.934 8.031 -0.097
RESID 21 (L): N 120.816 120.816 117.686 3.130
RESID 21 (L): HA 4.016 4.016 4.195 -0.179
RESID 21 (L): C 178.010 178.010 178.106 -0.096
RESID 21 (L): CA 56.795 56.795 57.531 -0.736
RESID 21 (L): CB 41.132 41.132 41.477 -0.345
RESID 21 (L): H 7.434 7.434 7.645 -0.211
RESID 22 (F): N 115.049 115.049 119.911 -4.862
RESID 22 (F): HA 4.244 4.244 4.306 -0.062
RESID 22 (F): C 176.762 176.762 175.830 0.932
RESID 22 (F): CA 59.020 59.020 60.490 -1.470
RESID 22 (F): CB 40.730 40.730 39.886 0.844
RESID 22 (F): H 7.326 7.326 7.633 -0.307
RESID 23 (D): N 117.496 117.496 118.701 -1.205
RESID 23 (D): HA 4.551 4.551 4.819 -0.268
RESID 23 (D): C 177.167 177.167 177.308 -0.141
RESID 23 (D): CA 52.041 52.041 53.191 -1.150
RESID 23 (D): CB 38.598 38.598 40.255 -1.657
RESID 23 (D): H 7.851 7.851 8.076 -0.225
RESID 24 (K): N 124.470 124.470 125.436 -0.966
RESID 24 (K): HA 3.984 3.984 3.997 -0.013
RESID 24 (K): C 178.127 178.127 177.715 0.412
RESID 24 (K): CA 58.158 58.158 58.475 -0.317
RESID 24 (K): CB 32.383 32.383 32.080 0.303
RESID 24 (K): H 7.687 7.687 7.978 -0.291
RESID 25 (D): N 113.822 113.822 114.735 -0.913
RESID 25 (D): HA 4.606 4.606 4.498 0.108
RESID 25 (D): C 177.687 177.687 177.383 0.304
RESID 25 (D): CA 52.459 52.459 54.052 -1.593
RESID 25 (D): CB 39.191 39.191 40.328 -1.137
RESID 25 (D): H 8.067 8.067 7.924 0.143
RESID 26 (G): N 109.208 109.208 109.084 0.124
RESID 26 (G): C 175.132 175.132 175.108 0.024
RESID 26 (G): CA 46.874 46.874 46.036 0.838
RESID 26 (G): H 7.698 7.698 7.685 0.013
RESID 27 (D): N 120.603 120.603 120.046 0.557
RESID 27 (D): HA 4.523 4.523 4.692 -0.169
RESID 27 (D): C 177.452 177.452 177.730 -0.278
RESID 27 (D): CA 53.493 53.493 53.338 0.155
RESID 27 (D): CB 40.248 40.248 41.509 -1.261
RESID 27 (D): H 8.397 8.397 8.556 -0.159
RESID 28 (G): N 113.187 113.187 109.839 3.348
RESID 28 (G): C 173.679 173.679 173.836 -0.157
RESID 28 (G): CA 45.181 45.181 45.456 -0.275
RESID 28 (G): H 10.648 10.648 8.291 2.357
RESID 29 (T): N 112.865 112.865 110.555 2.310
RESID 29 (T): HA 5.310 5.310 5.248 0.062
RESID 29 (T): C 172.872 172.872 173.649 -0.777
RESID 29 (T): CA 59.764 59.764 61.065 -1.301
RESID 29 (T): CB 72.319 72.319 71.951 0.368
RESID 29 (T): H 8.144 8.144 8.449 -0.305
RESID 30 (I): N 127.035 127.035 127.420 -0.385
RESID 30 (I): HA 4.980 4.980 4.583 0.397
RESID 30 (I): C 176.072 176.072 176.427 -0.355
RESID 30 (I): CA 60.144 60.144 60.603 -0.459
RESID 30 (I): CB 39.302 39.302 37.404 1.899
RESID 30 (I): H 9.821 9.821 8.899 0.922
RESID 31 (T): N 116.509 116.509 118.861 -2.352
RESID 31 (T): HA 4.800 4.800 4.727 0.073
RESID 31 (T): C 176.542 176.542 176.441 0.101
RESID 31 (T): CA 59.396 59.396 60.697 -1.301
RESID 31 (T): CB 72.162 72.162 70.379 1.783
RESID 31 (T): H 8.469 8.469 8.871 -0.402
RESID 32 (T): N 112.790 112.790 113.557 -0.767
RESID 32 (T): HA 3.803 3.803 3.927 -0.124
RESID 32 (T): C 177.188 177.188 176.526 0.662
RESID 32 (T): CA 66.253 66.253 66.694 -0.441
RESID 32 (T): CB 67.459 67.459 68.302 -0.843
RESID 32 (T): H 9.128 9.128 8.998 0.130
RESID 33 (K): N 120.844 120.844 121.269 -0.425
RESID 33 (K): HA 4.148 4.148 3.957 0.191
RESID 33 (K): C 179.880 179.880 178.599 1.281
RESID 33 (K): CA 58.939 58.939 59.668 -0.729
RESID 33 (K): CB 32.235 32.235 31.925 0.310
RESID 33 (K): H 7.695 7.695 8.552 -0.857
RESID 34 (E): N 121.463 121.463 118.982 2.481
RESID 34 (E): HA 4.068 4.068 4.123 -0.055
RESID 34 (E): C 179.140 179.140 179.168 -0.028
RESID 34 (E): CA 59.139 59.139 58.742 0.397
RESID 34 (E): CB 29.545 29.545 29.648 -0.103
RESID 34 (E): H 7.687 7.687 7.750 -0.063
RESID 35 (L): N 120.583 120.583 120.946 -0.363
RESID 35 (L): HA 4.123 4.123 4.417 -0.294
RESID 35 (L): C 178.934 178.934 179.117 -0.183
RESID 35 (L): CA 57.827 57.827 57.698 0.129
RESID 35 (L): CB 42.380 42.380 40.924 1.456
RESID 35 (L): H 8.745 8.745 7.931 0.814
RESID 36 (G): N 128.127 128.127 105.489 22.638
RESID 36 (G): C 175.177 175.177 176.467 -1.290
RESID 36 (G): CA 48.003 48.003 47.470 0.533
RESID 36 (G): H 8.670 8.670 8.301 0.369
RESID 37 (T): N 117.925 117.925 118.785 -0.860
RESID 37 (T): HA 3.938 3.938 4.027 -0.089
RESID 37 (T): C 177.137 177.137 176.664 0.473
RESID 37 (T): CA 66.648 66.648 66.578 0.070
RESID 37 (T): CB 68.383 68.383 68.510 -0.127
RESID 37 (T): H 7.930 7.930 7.782 0.148
RESID 38 (V): N 122.046 122.046 121.384 0.662
RESID 38 (V): HA 3.523 3.523 3.596 -0.073
RESID 38 (V): C 179.243 179.243 178.289 0.954
RESID 38 (V): CA 65.962 65.962 65.801 0.161
RESID 38 (V): CB 31.070 31.070 30.352 0.718
RESID 38 (V): H 7.643 7.643 7.221 0.422
RESID 39 (M): N 118.442 118.442 117.146 1.296
RESID 39 (M): HA 4.133 4.133 4.083 0.050
RESID 39 (M): C 179.125 179.125 178.305 0.820
RESID 39 (M): CA 58.886 58.886 59.014 -0.128
RESID 39 (M): CB 31.211 31.211 32.148 -0.937
RESID 39 (M): H 8.497 8.497 7.983 0.514
RESID 40 (R): N 118.929 118.929 120.503 -1.574
RESID 40 (R): HA 4.833 4.833 4.363 0.470
RESID 40 (R): C 181.224 181.224 179.275 1.949
RESID 40 (R): CA 58.886 58.886 59.242 -0.356
RESID 40 (R): CB 28.835 28.835 30.070 -1.235
RESID 40 (R): H 8.536 8.536 7.879 0.657
RESID 41 (S): N 118.832 118.832 116.376 2.456
RESID 41 (S): HA 4.425 4.425 4.247 0.178
RESID 41 (S): C 174.839 174.839 175.676 -0.837
RESID 41 (S): CA 61.249 61.249 61.053 0.196
RESID 41 (S): CB 62.464 62.464 63.103 -0.639
RESID 41 (S): H 7.925 7.925 7.639 0.286
RESID 42 (L): N 120.676 120.676 120.116 0.560
RESID 42 (L): HA 4.517 4.517 4.422 0.095
RESID 42 (L): C 177.540 177.540 176.801 0.739
RESID 42 (L): CA 54.232 54.232 54.532 -0.300
RESID 42 (L): CB 41.670 41.670 41.540 0.130
RESID 42 (L): H 7.395 7.395 7.432 -0.037
RESID 43 (G): N 106.840 106.840 107.849 -1.009
RESID 43 (G): C 174.384 174.384 174.008 0.376
RESID 43 (G): CA 45.308 45.308 45.063 0.245
RESID 43 (G): H 7.885 7.885 7.619 0.266
RESID 44 (Q): N 118.414 118.414 118.597 -0.183
RESID 44 (Q): HA 4.502 4.502 4.568 -0.066
RESID 44 (Q): C 174.134 174.134 174.907 -0.773
RESID 44 (Q): CA 54.184 54.184 53.898 0.286
RESID 44 (Q): CB 30.274 30.274 32.089 -1.815
RESID 44 (Q): H 7.805 7.805 7.776 0.029
RESID 45 (N): N 116.265 116.265 120.597 -4.332
RESID 45 (N): HA 5.201 5.201 5.130 0.071
RESID 45 (N): CA 50.957 50.957 51.799 -0.842
RESID 45 (N): CB 38.909 38.909 39.472 -0.563
RESID 45 (N): H 8.733 8.733 8.616 0.117
RESID 46 (P): HA 4.787 4.787 4.593 0.194
RESID 46 (P): C 177.745 177.745 176.063 1.682
RESID 46 (P): CA 62.105 62.105 62.472 -0.367
RESID 46 (P): CB 31.703 31.703 32.554 -0.851
RESID 47 (T): N 112.958 112.958 114.931 -1.973
RESID 47 (T): HA 4.451 4.451 4.477 -0.026
RESID 47 (T): C 175.159 175.159 175.777 -0.618
RESID 47 (T): CA 60.078 60.078 59.978 0.100
RESID 47 (T): CB 71.001 71.001 70.969 0.032
RESID 47 (T): H 8.767 8.767 8.257 0.510
RESID 48 (E): N 120.607 120.607 127.296 -6.689
RESID 48 (E): HA 4.006 4.006 4.010 -0.004
RESID 48 (E): C 178.949 178.949 177.106 1.843
RESID 48 (E): CA 59.741 59.741 58.972 0.769
RESID 48 (E): CB 28.692 28.692 28.825 -0.133
RESID 48 (E): H 8.824 8.824 8.982 -0.158
RESID 49 (A): N 120.678 120.678 122.842 -2.164
RESID 49 (A): HA 4.119 4.119 4.034 0.085
RESID 49 (A): C 180.226 180.226 179.908 0.318
RESID 49 (A): CA 54.716 54.716 54.961 -0.245
RESID 49 (A): CB 17.873 17.873 18.070 -0.197
RESID 49 (A): H 8.279 8.279 7.633 0.646
RESID 50 (E): N 118.703 118.703 118.329 0.374
RESID 50 (E): HA 4.052 4.052 4.108 -0.056
RESID 50 (E): C 180.182 180.182 179.139 1.043
RESID 50 (E): CA 58.857 58.857 58.822 0.035
RESID 50 (E): CB 29.368 29.368 29.212 0.156
RESID 50 (E): H 7.712 7.712 7.876 -0.164
RESID 51 (L): N 120.420 120.420 117.686 2.734
RESID 51 (L): HA 4.094 4.094 4.191 -0.097
RESID 51 (L): C 178.494 178.494 179.249 -0.755
RESID 51 (L): CA 57.679 57.679 55.803 1.876
RESID 51 (L): CB 42.056 42.056 40.173 1.883
RESID 51 (L): H 8.192 8.192 7.497 0.695
RESID 52 (Q): N 118.200 118.200 119.748 -1.548
RESID 52 (Q): HA 3.838 3.838 4.032 -0.194
RESID 52 (Q): C 178.518 178.518 177.638 0.880
RESID 52 (Q): CA 58.197 58.197 58.897 -0.700
RESID 52 (Q): CB 27.904 27.904 28.034 -0.130
RESID 52 (Q): H 8.212 8.212 7.841 0.371
RESID 53 (D): N 119.922 119.922 120.009 -0.087
RESID 53 (D): HA 4.430 4.430 4.439 -0.009
RESID 53 (D): C 178.635 178.635 178.354 0.281
RESID 53 (D): CA 57.262 57.262 57.114 0.148
RESID 53 (D): CB 39.962 39.962 40.844 -0.882
RESID 53 (D): H 8.108 8.108 7.733 0.375
RESID 54 (M): N 119.290 119.290 116.455 2.835
RESID 54 (M): HA 4.044 4.044 4.658 -0.614
RESID 54 (M): C 178.876 178.876 177.709 1.167
RESID 54 (M): CA 59.108 59.108 58.688 0.420
RESID 54 (M): CB 32.930 32.930 32.770 0.160
RESID 54 (M): H 7.865 7.865 7.537 0.328
RESID 55 (I): N 118.056 118.056 121.009 -2.953
RESID 55 (I): HA 3.515 3.515 3.586 -0.071
RESID 55 (I): C 177.760 177.760 177.619 0.141
RESID 55 (I): CA 64.480 64.480 64.860 -0.380
RESID 55 (I): CB 36.980 36.980 38.107 -1.127
RESID 55 (I): H 7.710 7.710 7.144 0.566
RESID 56 (N): N 117.688 117.688 116.249 1.439
RESID 56 (N): HA 4.392 4.392 4.402 -0.010
RESID 56 (N): C 177.393 177.393 176.699 0.694
RESID 56 (N): CA 55.586 55.586 55.958 -0.372
RESID 56 (N): CB 37.655 37.655 38.246 -0.591
RESID 56 (N): H 8.606 8.606 8.037 0.569
RESID 57 (E): N 116.316 116.316 117.745 -1.429
RESID 57 (E): HA 4.043 4.043 4.080 -0.037
RESID 57 (E): C 177.569 177.569 178.556 -0.987
RESID 57 (E): CA 58.632 58.632 58.692 -0.060
RESID 57 (E): CB 30.099 30.099 30.102 -0.003
RESID 57 (E): H 7.580 7.580 7.662 -0.082
RESID 58 (V): N 108.390 108.390 112.255 -3.865
RESID 58 (V): HA 4.482 4.482 4.075 0.407
RESID 58 (V): C 175.749 175.749 175.478 0.271
RESID 58 (V): CA 60.417 60.417 62.361 -1.944
RESID 58 (V): CB 32.366 32.366 32.443 -0.077
RESID 58 (V): H 7.219 7.219 7.411 -0.192
RESID 59 (D): N 121.728 121.728 120.952 0.776
RESID 59 (D): HA 4.642 4.642 4.776 -0.134
RESID 59 (D): C 176.219 176.219 175.839 0.380
RESID 59 (D): CA 53.468 53.468 53.665 -0.197
RESID 59 (D): CB 39.865 39.865 41.529 -1.663
RESID 59 (D): H 7.674 7.674 7.817 -0.143
RESID 60 (A): N 109.214 109.214 129.626 -20.412
RESID 60 (A): HA 4.216 4.216 4.123 0.093
RESID 60 (A): C 178.626 178.626 178.571 0.055
RESID 60 (A): CA 53.985 53.985 54.220 -0.235
RESID 60 (A): CB 19.146 19.146 19.566 -0.420
RESID 60 (A): H 8.481 8.481 8.336 0.145
RESID 61 (D): N 113.667 113.667 116.555 -2.888
RESID 61 (D): HA 4.623 4.623 4.452 0.171
RESID 61 (D): C 177.848 177.848 177.836 0.012
RESID 61 (D): CA 52.411 52.411 54.269 -1.858
RESID 61 (D): CB 39.551 39.551 40.852 -1.302
RESID 61 (D): H 8.158 8.158 8.031 0.127
RESID 62 (G): N 108.314 108.314 109.745 -1.431
RESID 62 (G): C 174.933 174.933 174.698 0.235
RESID 62 (G): CA 46.942 46.942 45.579 1.363
RESID 62 (G): H 7.585 7.585 8.374 -0.789
RESID 63 (N): N 118.384 118.384 119.465 -1.081
RESID 63 (N): HA 4.657 4.657 4.795 -0.138
RESID 63 (N): C 176.835 176.835 176.486 0.349
RESID 63 (N): CA 52.223 52.223 52.572 -0.349
RESID 63 (N): CB 37.366 37.366 39.774 -2.408
RESID 63 (N): H 8.086 8.086 8.398 -0.312
RESID 64 (G): N 113.412 113.412 110.287 3.125
RESID 64 (G): C 173.254 173.254 173.108 0.146
RESID 64 (G): CA 45.397 45.397 45.351 0.046
RESID 64 (G): H 10.618 10.618 8.234 2.384
RESID 65 (T): N 108.877 108.877 113.909 -5.032
RESID 65 (T): HA 4.766 4.766 4.622 0.144
RESID 65 (T): C 173.195 173.195 173.138 0.057
RESID 65 (T): CA 59.301 59.301 60.923 -1.622
RESID 65 (T): CB 71.695 71.695 72.573 -0.878
RESID 65 (T): H 7.684 7.684 8.013 -0.329
RESID 66 (I): N 123.673 123.673 124.120 -0.447
RESID 66 (I): HA 5.190 5.190 4.369 0.821
RESID 66 (I): C 175.529 175.529 175.063 0.466
RESID 66 (I): CA 59.684 59.684 61.322 -1.638
RESID 66 (I): CB 39.417 39.417 39.050 0.367
RESID 66 (I): H 8.912 8.912 8.479 0.433
RESID 67 (D): N 128.135 128.135 126.625 1.510
RESID 67 (D): HA 5.384 5.384 5.047 0.337
RESID 67 (D): C 176.322 176.322 176.725 -0.403
RESID 67 (D): CA 51.843 51.843 52.852 -1.009
RESID 67 (D): CB 41.787 41.787 43.659 -1.872
RESID 67 (D): H 8.824 8.824 8.563 0.261
RESID 68 (F): N 118.627 118.627 119.746 -1.119
RESID 68 (F): HA 4.024 4.024 4.640 -0.616
RESID 68 (F): CA 63.170 63.170 61.850 1.320
RESID 68 (F): CB 35.601 35.601 37.482 -1.881
RESID 68 (F): H 8.943 8.943 8.860 0.083
RESID 69 (P): HA 3.876 3.876 4.044 -0.168
RESID 69 (P): C 180.037 180.037 178.622 1.415
RESID 69 (P): CA 66.392 66.392 65.446 0.946
RESID 69 (P): CB 30.374 30.374 31.076 -0.702
RESID 70 (E): N 117.615 117.615 117.974 -0.359
RESID 70 (E): HA 4.108 4.108 4.076 0.032
RESID 70 (E): C 178.773 178.773 178.592 0.181
RESID 70 (E): CA 58.566 58.566 58.952 -0.386
RESID 70 (E): CB 29.026 29.026 29.056 -0.030
RESID 70 (E): H 7.969 7.969 8.396 -0.427
RESID 71 (F): N 123.460 123.460 121.822 1.638
RESID 71 (F): HA 3.974 3.974 4.158 -0.184
RESID 71 (F): C 177.041 177.041 176.464 0.577
RESID 71 (F): CA 61.027 61.027 60.869 0.158
RESID 71 (F): CB 39.707 39.707 39.372 0.335
RESID 71 (F): H 8.861 8.861 7.934 0.927
RESID 72 (L): N 118.749 118.749 120.107 -1.358
RESID 72 (L): HA 3.368 3.368 3.256 0.112
RESID 72 (L): C 178.949 178.949 179.065 -0.116
RESID 72 (L): CA 57.596 57.596 57.731 -0.135
RESID 72 (L): CB 40.742 40.742 40.099 0.643
RESID 72 (L): H 8.411 8.411 7.975 0.436
RESID 73 (T): N 115.213 115.213 113.047 2.166
RESID 73 (T): HA 3.753 3.753 3.895 -0.142
RESID 73 (T): C 175.955 175.955 177.085 -1.130
RESID 73 (T): CA 66.313 66.313 65.394 0.919
RESID 73 (T): CB 68.075 68.075 68.576 -0.502
RESID 73 (T): H 7.522 7.522 7.408 0.114
RESID 74 (M): N 121.455 121.455 122.541 -1.086
RESID 74 (M): HA 3.773 3.773 4.113 -0.340
RESID 74 (M): C 178.098 178.098 178.219 -0.121
RESID 74 (M): CA 58.603 58.603 58.351 0.252
RESID 74 (M): CB 32.905 32.905 31.892 1.013
RESID 74 (M): H 7.783 7.783 7.498 0.285
RESID 75 (M): N 116.557 116.557 116.809 -0.252
RESID 75 (M): HA 3.998 3.998 4.242 -0.244
RESID 75 (M): C 178.700 178.700 177.762 0.938
RESID 75 (M): CA 55.472 55.472 57.413 -1.941
RESID 75 (M): CB 30.693 30.693 30.873 -0.180
RESID 75 (M): H 8.077 8.077 7.907 0.170
RESID 76 (A): N 122.410 122.410 121.391 1.019
RESID 76 (A): HA 4.089 4.089 4.071 0.018
RESID 76 (A): C 179.683 179.683 179.419 0.264
RESID 76 (A): CA 54.376 54.376 53.566 0.810
RESID 76 (A): CB 17.779 17.779 18.131 -0.352
RESID 76 (A): H 8.303 8.303 7.386 0.917
RESID 77 (R): N 116.451 116.451 116.956 -0.505
RESID 77 (R): HA 4.102 4.102 4.113 -0.011
RESID 77 (R): C 177.701 177.701 177.481 0.220
RESID 77 (R): CA 58.042 58.042 57.612 0.430
RESID 77 (R): CB 30.008 30.008 29.676 0.332
RESID 77 (R): H 7.622 7.622 7.414 0.208
RESID 78 (K): N 118.021 118.021 116.893 1.128
RESID 78 (K): HA 4.239 4.239 4.845 -0.606
RESID 78 (K): C 177.525 177.525 176.746 0.779
RESID 78 (K): CA 56.721 56.721 55.226 1.495
RESID 78 (K): CB 32.213 32.213 33.159 -0.946
RESID 78 (K): H 7.577 7.577 7.381 0.196
RESID 79 (M): N 118.929 118.929 120.900 -1.971
RESID 79 (M): HA 4.351 4.351 4.315 0.036
RESID 79 (M): C 176.322 176.322 177.618 -1.296
RESID 79 (M): CA 56.345 56.345 58.014 -1.669
RESID 79 (M): CB 32.946 32.946 32.302 0.644
RESID 79 (M): H 7.772 7.772 7.742 0.030
RESID 80 (K): N 120.686 120.686 118.974 1.712
RESID 80 (K): HA 4.327 4.327 4.049 0.278
RESID 80 (K): C 176.395 176.395 177.249 -0.854
RESID 80 (K): CA 56.144 56.144 58.930 -2.786
RESID 80 (K): CB 32.808 32.808 31.476 1.332
RESID 80 (K): H 7.955 7.955 8.184 -0.229
RESID 81 (D): N 121.721 121.721 117.005 4.716
RESID 81 (D): HA 4.689 4.689 4.508 0.181
RESID 81 (D): C 176.644 176.644 178.655 -2.011
RESID 81 (D): CA 54.286 54.286 57.211 -2.925
RESID 81 (D): CB 40.793 40.793 40.691 0.102
RESID 81 (D): H 8.341 8.341 7.642 0.699
RESID 82 (T): N 114.594 114.594 110.803 3.791
RESID 82 (T): HA 4.323 4.323 4.158 0.165
RESID 82 (T): C 174.584 174.584 175.753 -1.169
RESID 82 (T): CA 61.955 61.955 64.472 -2.516
RESID 82 (T): CB 69.586 69.586 68.749 0.837
RESID 82 (T): H 8.123 8.123 7.607 0.516
RESID 83 (D): N 123.126 123.126 121.358 1.768
RESID 83 (D): HA 4.699 4.699 4.807 -0.108
RESID 83 (D): C 176.674 176.674 176.937 -0.263
RESID 83 (D): CA 54.491 54.491 52.681 1.810
RESID 83 (D): CB 41.040 41.040 40.387 0.653
RESID 83 (D): H 8.439 8.439 7.848 0.591
RESID 84 (S): N 116.982 116.982 116.000 0.982
RESID 84 (S): HA 4.458 4.458 4.040 0.418
RESID 84 (S): C 175.393 175.393 176.236 -0.843
RESID 84 (S): CA 58.943 58.943 61.729 -2.786
RESID 84 (S): CB 63.550 63.550 63.279 0.271
RESID 84 (S): H 8.418 8.418 7.641 0.777
RESID 85 (E): N 122.632 122.632 121.242 1.390
RESID 85 (E): HA 4.211 4.211 3.992 0.219
RESID 85 (E): C 177.716 177.716 178.851 -1.135
RESID 85 (E): CA 58.539 58.539 59.062 -0.523
RESID 85 (E): CB 29.227 29.227 28.767 0.460
RESID 85 (E): H 8.504 8.504 8.431 0.073
RESID 86 (E): N 119.077 119.077 119.969 -0.892
RESID 86 (E): HA 4.061 4.061 4.128 -0.067
RESID 86 (E): C 178.885 178.885 178.908 -0.023
RESID 86 (E): CA 59.365 59.365 58.462 0.903
RESID 86 (E): CB 29.065 29.065 29.415 -0.350
RESID 86 (E): H 8.333 8.333 7.790 0.543
RESID 87 (E): N 119.138 119.138 120.991 -1.853
RESID 87 (E): HA 4.146 4.146 4.097 0.049
RESID 87 (E): C 179.823 179.823 178.968 0.855
RESID 87 (E): CA 58.910 58.910 59.001 -0.091
RESID 87 (E): CB 29.266 29.266 29.334 -0.068
RESID 87 (E): H 8.130 8.130 7.703 0.427
RESID 88 (L): N 122.103 122.103 120.558 1.545
RESID 88 (L): HA 4.391 4.391 4.144 0.247
RESID 88 (L): C 178.905 178.905 178.637 0.268
RESID 88 (L): CA 57.716 57.716 57.871 -0.155
RESID 88 (L): CB 41.861 41.861 41.983 -0.122
RESID 88 (L): H 8.152 8.152 8.370 -0.218
RESID 89 (R): N 120.092 120.092 118.495 1.597
RESID 89 (R): HA 4.050 4.050 3.893 0.157
RESID 89 (R): C 179.507 179.507 178.768 0.739
RESID 89 (R): CA 59.411 59.411 59.838 -0.427
RESID 89 (R): CB 29.460 29.460 29.757 -0.297
RESID 89 (R): H 8.499 8.499 8.035 0.464
RESID 90 (E): N 119.315 119.315 119.042 0.273
RESID 90 (E): HA 4.167 4.167 4.149 0.018
RESID 90 (E): C 178.068 178.068 177.906 0.162
RESID 90 (E): CA 58.590 58.590 59.088 -0.498
RESID 90 (E): CB 28.929 28.929 29.258 -0.329
RESID 90 (E): H 8.040 8.040 7.935 0.105
RESID 91 (A): N 121.794 121.794 121.475 0.319
RESID 91 (A): HA 4.211 4.211 4.313 -0.102
RESID 91 (A): C 179.855 179.855 179.728 0.127
RESID 91 (A): CA 54.726 54.726 54.577 0.150
RESID 91 (A): CB 17.570 17.570 18.428 -0.858
RESID 91 (A): H 7.996 7.996 7.383 0.613
RESID 92 (F): N 119.368 119.368 120.300 -0.932
RESID 92 (F): HA 3.130 3.130 3.929 -0.799
RESID 92 (F): C 176.454 176.454 176.851 -0.397
RESID 92 (F): CA 61.232 61.232 60.951 0.281
RESID 92 (F): CB 38.927 38.927 39.140 -0.213
RESID 92 (F): H 8.360 8.360 8.702 -0.342
RESID 93 (R): N 117.178 117.178 119.429 -2.251
RESID 93 (R): HA 3.865 3.865 4.024 -0.159
RESID 93 (R): C 178.421 178.421 177.950 0.471
RESID 93 (R): CA 58.841 58.841 59.506 -0.665
RESID 93 (R): CB 29.906 29.906 30.254 -0.348
RESID 93 (R): H 7.895 7.895 7.656 0.239
RESID 94 (V): N 115.719 115.719 117.248 -1.529
RESID 94 (V): HA 3.600 3.600 3.795 -0.195
RESID 94 (V): C 177.334 177.334 177.863 -0.529
RESID 94 (V): CA 65.032 65.032 65.385 -0.353
RESID 94 (V): CB 31.544 31.544 31.558 -0.014
RESID 94 (V): H 7.541 7.541 7.404 0.137
RESID 95 (E): N 117.921 117.921 116.422 1.499
RESID 95 (E): HA 4.008 4.008 4.083 -0.075
RESID 95 (E): C 176.953 176.953 176.552 0.401
RESID 95 (E): CA 58.256 58.256 58.240 0.015
RESID 95 (E): CB 28.687 28.687 30.222 -1.535
RESID 95 (E): H 7.011 7.011 7.524 -0.513
RESID 96 (D): N 117.365 117.365 118.529 -1.164
RESID 96 (D): HA 4.450 4.450 4.851 -0.401
RESID 96 (D): C 177.202 177.202 176.490 0.712
RESID 96 (D): CA 51.473 51.473 52.760 -1.287
RESID 96 (D): CB 38.074 38.074 40.542 -2.468
RESID 96 (D): H 7.626 7.626 7.838 -0.212
RESID 97 (K): N 124.733 124.733 125.073 -0.340
RESID 97 (K): HA 3.901 3.901 4.119 -0.218
RESID 97 (K): C 178.333 178.333 177.895 0.438
RESID 97 (K): CA 58.605 58.605 57.962 0.643
RESID 97 (K): CB 32.430 32.430 32.683 -0.253
RESID 97 (K): H 7.357 7.357 8.334 -0.977
RESID 98 (D): N 114.048 114.048 115.412 -1.364
RESID 98 (D): HA 4.568 4.568 4.511 0.057
RESID 98 (D): C 177.775 177.775 177.587 0.188
RESID 98 (D): CA 52.657 52.657 54.180 -1.523
RESID 98 (D): CB 39.593 39.593 40.604 -1.011
RESID 98 (D): H 8.352 8.352 7.882 0.470
RESID 99 (G): N 109.454 109.454 109.763 -0.309
RESID 99 (G): C 175.082 175.082 174.740 0.342
RESID 99 (G): CA 46.827 46.827 45.765 1.062
RESID 99 (G): H 7.828 7.828 8.034 -0.206
RESID 100 (N): N 119.607 119.607 118.235 1.372
RESID 100 (N): HA 4.635 4.635 4.790 -0.155
RESID 100 (N): C 175.969 175.969 176.429 -0.460
RESID 100 (N): CA 52.483 52.483 53.193 -0.709
RESID 100 (N): CB 37.881 37.881 40.259 -2.378
RESID 100 (N): H 8.334 8.334 8.430 -0.096
RESID 101 (G): N 113.007 113.007 107.696 5.311
RESID 101 (G): C 172.314 172.314 172.894 -0.580
RESID 101 (G): CA 44.682 44.682 45.121 -0.439
RESID 101 (G): H 10.640 10.640 8.892 1.748
RESID 102 (Y): N 115.913 115.913 118.467 -2.554
RESID 102 (Y): HA 5.186 5.186 4.968 0.218
RESID 102 (Y): C 174.736 174.736 174.894 -0.158
RESID 102 (Y): CA 55.662 55.662 56.592 -0.930
RESID 102 (Y): CB 42.801 42.801 40.794 2.007
RESID 102 (Y): H 7.610 7.610 8.342 -0.732
RESID 103 (I): N 127.698 127.698 123.440 4.258
RESID 103 (I): HA 4.816 4.816 4.389 0.427
RESID 103 (I): C 175.634 175.634 175.683 -0.049
RESID 103 (I): CA 60.438 60.438 60.003 0.435
RESID 103 (I): CB 38.919 38.919 39.878 -0.959
RESID 103 (I): H 10.228 10.228 8.190 2.038
RESID 104 (S): N 123.581 123.581 120.983 2.598
RESID 104 (S): HA 4.849 4.849 5.470 -0.621
RESID 104 (S): C 175.191 175.191 175.356 -0.165
RESID 104 (S): CA 55.499 55.499 54.547 0.952
RESID 104 (S): CB 66.371 66.371 65.583 0.788
RESID 104 (S): H 8.947 8.947 7.979 0.968
RESID 105 (A): N 122.829 122.829 124.346 -1.517
RESID 105 (A): HA 3.929 3.929 4.100 -0.171
RESID 105 (A): C 179.272 179.272 178.785 0.487
RESID 105 (A): CA 55.660 55.660 55.266 0.395
RESID 105 (A): CB 17.683 17.683 18.547 -0.865
RESID 105 (A): H 9.251 9.251 9.084 0.167
RESID 106 (A): N 118.442 118.442 121.012 -2.570
RESID 106 (A): HA 4.037 4.037 3.957 0.080
RESID 106 (A): C 181.180 181.180 179.375 1.805
RESID 106 (A): CA 54.841 54.841 54.834 0.007
RESID 106 (A): CB 18.043 18.043 18.353 -0.310
RESID 106 (A): H 8.209 8.209 7.619 0.590
RESID 107 (E): N 118.406 118.406 118.899 -0.493
RESID 107 (E): HA 3.992 3.992 3.961 0.031
RESID 107 (E): C 179.272 179.272 179.069 0.203
RESID 107 (E): CA 59.141 59.141 59.263 -0.122
RESID 107 (E): CB 28.756 28.756 29.209 -0.453
RESID 107 (E): H 7.752 7.752 7.870 -0.118
RESID 108 (L): N 122.413 122.413 119.283 3.130
RESID 108 (L): HA 4.072 4.072 3.944 0.128
RESID 108 (L): C 178.553 178.553 179.142 -0.589
RESID 108 (L): CA 57.292 57.292 57.983 -0.691
RESID 108 (L): CB 41.443 41.443 41.625 -0.182
RESID 108 (L): H 8.793 8.793 8.055 0.738
RESID 109 (R): N 118.074 118.074 118.135 -0.061
RESID 109 (R): HA 3.857 3.857 3.975 -0.118
RESID 109 (R): C 179.140 179.140 178.805 0.335
RESID 109 (R): CA 59.786 59.786 59.803 -0.017
RESID 109 (R): CB 29.824 29.824 30.247 -0.423
RESID 109 (R): H 8.421 8.421 8.002 0.419
RESID 110 (I): N 120.191 120.191 115.884 4.307
RESID 110 (I): HA 3.787 3.787 4.215 -0.427
RESID 110 (I): C 177.804 177.804 177.763 0.041
RESID 110 (I): CA 64.553 64.553 63.400 1.153
RESID 110 (I): CB 38.058 38.058 37.895 0.163
RESID 110 (I): H 7.401 7.401 7.473 -0.072
RESID 111 (V): N 120.330 120.330 122.887 -2.557
RESID 111 (V): HA 3.763 3.763 3.757 0.006
RESID 111 (V): C 178.802 178.802 178.109 0.693
RESID 111 (V): CA 65.690 65.690 66.601 -0.911
RESID 111 (V): CB 31.592 31.592 31.866 -0.274
RESID 111 (V): H 7.907 7.907 8.186 -0.279
RESID 112 (M): N 116.794 116.794 116.861 -0.067
RESID 112 (M): HA 4.396 4.396 4.241 0.155
RESID 112 (M): C 178.890 178.890 178.620 0.270
RESID 112 (M): CA 56.719 56.719 56.635 0.084
RESID 112 (M): CB 30.384 30.384 30.916 -0.532
RESID 112 (M): H 8.355 8.355 7.908 0.447
RESID 113 (T): N 117.282 117.282 116.253 1.029
RESID 113 (T): HA 4.187 4.187 3.920 0.267
RESID 113 (T): C 178.112 178.112 176.376 1.736
RESID 113 (T): CA 65.902 65.902 66.251 -0.349
RESID 113 (T): CB 68.642 68.642 68.343 0.299
RESID 113 (T): H 8.314 8.314 7.778 0.536
RESID 114 (N): N 122.220 122.220 119.377 2.843
RESID 114 (N): HA 4.592 4.592 4.547 0.045
RESID 114 (N): C 176.644 176.644 176.959 -0.315
RESID 114 (N): CA 55.154 55.154 55.175 -0.021
RESID 114 (N): CB 37.596 37.596 38.459 -0.863
RESID 114 (N): H 8.483 8.483 7.737 0.746
RESID 115 (R): N 117.970 117.970 117.883 0.087
RESID 115 (R): HA 4.429 4.429 4.316 0.113
RESID 115 (R): C 176.366 176.366 177.294 -0.928
RESID 115 (R): CA 56.399 56.399 57.070 -0.671
RESID 115 (R): CB 30.500 30.500 30.386 0.114
RESID 115 (R): H 7.776 7.776 7.849 -0.073
RESID 116 (G): N 107.547 107.547 106.821 0.726
RESID 116 (G): C 174.384 174.384 175.239 -0.855
RESID 116 (G): CA 45.207 45.207 45.846 -0.639
RESID 116 (G): H 7.968 7.968 7.907 0.061
RESID 117 (E): N 119.975 119.975 119.586 0.389
RESID 117 (E): HA 4.406 4.406 4.376 0.030
RESID 117 (E): C 175.558 175.558 176.468 -0.910
RESID 117 (E): CA 55.177 55.177 54.633 0.544
RESID 117 (E): CB 30.400 30.400 29.343 1.057
RESID 117 (E): H 7.934 7.934 8.283 -0.349
RESID 118 (K): N 124.035 124.035 119.943 4.092
RESID 118 (K): HA 4.404 4.404 4.054 0.350
RESID 118 (K): C 175.441 175.441 175.561 -0.120
RESID 118 (K): CA 55.267 55.267 57.261 -1.994
RESID 118 (K): CB 31.850 31.850 32.471 -0.621
RESID 118 (K): H 8.626 8.626 7.541 1.085
RESID 119 (L): N 124.745 124.745 123.970 0.775
RESID 119 (L): HA 4.770 4.770 4.629 0.141
RESID 119 (L): C 178.127 178.127 177.538 0.589
RESID 119 (L): CA 53.839 53.839 52.618 1.220
RESID 119 (L): CB 44.323 44.323 44.791 -0.468
RESID 119 (L): H 8.140 8.140 7.963 0.176
RESID 120 (T): N 114.555 114.555 116.271 -1.716
RESID 120 (T): HA 4.477 4.477 4.220 0.257
RESID 120 (T): C 175.514 175.514 175.098 0.416
RESID 120 (T): CA 60.613 60.613 62.800 -2.187
RESID 120 (T): CB 70.902 70.902 69.673 1.229
RESID 120 (T): H 9.220 9.220 8.297 0.923
RESID 121 (D): N 121.128 121.128 122.247 -1.119
RESID 121 (D): HA 4.228 4.228 4.240 -0.012
RESID 121 (D): C 178.655 178.655 178.340 0.315
RESID 121 (D): CA 57.752 57.752 58.052 -0.300
RESID 121 (D): CB 39.315 39.315 41.032 -1.717
RESID 121 (D): H 8.921 8.921 8.751 0.170
RESID 122 (E): N 119.266 119.266 118.542 0.724
RESID 122 (E): HA 4.119 4.119 4.003 0.116
RESID 122 (E): C 179.184 179.184 178.256 0.928
RESID 122 (E): CA 59.772 59.772 59.252 0.520
RESID 122 (E): CB 28.866 28.866 29.423 -0.557
RESID 122 (E): H 8.712 8.712 8.471 0.241
RESID 123 (E): N 120.455 120.455 117.364 3.091
RESID 123 (E): HA 4.023 4.023 4.370 -0.347
RESID 123 (E): C 180.123 180.123 179.067 1.056
RESID 123 (E): CA 59.090 59.090 58.824 0.266
RESID 123 (E): CB 30.213 30.213 29.540 0.673
RESID 123 (E): H 7.763 7.763 8.492 -0.729
RESID 124 (V): N 121.726 121.726 115.445 6.281
RESID 124 (V): HA 3.607 3.607 3.784 -0.177
RESID 124 (V): C 177.337 177.337 177.111 0.226
RESID 124 (V): CA 66.732 66.732 65.891 0.841
RESID 124 (V): CB 31.042 31.042 31.487 -0.445
RESID 124 (V): H 8.119 8.119 7.991 0.128
RESID 125 (D): N 119.880 119.880 119.491 0.389
RESID 125 (D): HA 4.351 4.351 4.450 -0.099
RESID 125 (D): C 179.323 179.323 178.213 1.110
RESID 125 (D): CA 57.375 57.375 56.794 0.582
RESID 125 (D): CB 40.112 40.112 40.967 -0.855
RESID 125 (D): H 8.051 8.051 7.752 0.299
RESID 126 (E): N 119.798 119.798 119.343 0.455
RESID 126 (E): HA 4.021 4.021 4.011 0.010
RESID 126 (E): C 177.966 177.966 178.472 -0.506
RESID 126 (E): CA 58.973 58.973 59.230 -0.257
RESID 126 (E): CB 29.084 29.084 29.775 -0.691
RESID 126 (E): H 8.047 8.047 7.660 0.387
RESID 127 (M): N 119.443 119.443 118.273 1.170
RESID 127 (M): HA 4.137 4.137 4.123 0.014
RESID 127 (M): C 179.859 179.859 178.736 1.123
RESID 127 (M): CA 59.137 59.137 58.812 0.325
RESID 127 (M): CB 32.239 32.239 32.253 -0.014
RESID 127 (M): H 7.795 7.795 7.311 0.484
RESID 128 (I): N 120.667 120.667 119.115 1.552
RESID 128 (I): HA 3.521 3.521 3.507 0.014
RESID 128 (I): C 177.657 177.657 177.897 -0.240
RESID 128 (I): CA 63.812 63.812 65.326 -1.514
RESID 128 (I): CB 35.987 35.987 37.587 -1.600
RESID 128 (I): H 8.158 8.158 7.555 0.603
RESID 129 (R): N 119.725 119.725 117.623 2.102
RESID 129 (R): HA 4.069 4.069 4.370 -0.301
RESID 129 (R): C 178.920 178.920 178.350 0.570
RESID 129 (R): CA 59.615 59.615 58.407 1.208
RESID 129 (R): CB 29.882 29.882 29.954 -0.072
RESID 129 (R): H 8.270 8.270 7.438 0.832
RESID 130 (E): N 115.236 115.236 117.789 -2.553
RESID 130 (E): HA 4.094 4.094 4.138 -0.044
RESID 130 (E): C 177.349 177.349 178.056 -0.707
RESID 130 (E): CA 57.900 57.900 58.714 -0.813
RESID 130 (E): CB 29.823 29.823 29.411 0.412
RESID 130 (E): H 7.953 7.953 7.773 0.180
RESID 131 (T): N 112.585 112.585 111.779 0.806
RESID 131 (T): HA 4.239 4.239 4.388 -0.149
RESID 131 (T): C 174.149 174.149 174.635 -0.486
RESID 131 (T): CA 62.887 62.887 62.930 -0.043
RESID 131 (T): CB 69.337 69.337 70.372 -1.035
RESID 131 (T): H 7.465 7.465 7.471 -0.006
RESID 132 (D): N 121.237 121.237 121.839 -0.602
RESID 132 (D): HA 4.478 4.478 4.837 -0.359
RESID 132 (D): C 175.777 175.777 176.970 -1.193
RESID 132 (D): CA 53.954 53.954 53.005 0.949
RESID 132 (D): CB 40.440 40.440 42.574 -2.134
RESID 132 (D): H 8.070 8.070 8.118 -0.048
RESID 133 (I): N 127.244 127.244 124.243 3.001
RESID 133 (I): HA 3.976 3.976 4.025 -0.049
RESID 133 (I): C 177.628 177.628 176.374 1.254
RESID 133 (I): CA 62.866 62.866 62.615 0.251
RESID 133 (I): CB 38.478 38.478 38.538 -0.060
RESID 133 (I): H 8.345 8.345 8.525 -0.180
RESID 134 (D): N 116.893 116.893 118.341 -1.448
RESID 134 (D): HA 4.533 4.533 4.590 -0.057
RESID 134 (D): C 178.259 178.259 177.334 0.925
RESID 134 (D): CA 53.543 53.543 53.663 -0.119
RESID 134 (D): CB 39.838 39.838 40.758 -0.920
RESID 134 (D): H 8.297 8.297 7.865 0.432
RESID 135 (G): N 108.287 108.287 108.346 -0.059
RESID 135 (G): C 175.250 175.250 175.560 -0.310
RESID 135 (G): CA 47.097 47.097 46.049 1.048
RESID 135 (G): H 7.623 7.623 8.244 -0.621
RESID 136 (D): N 120.541 120.541 119.488 1.053
RESID 136 (D): HA 4.480 4.480 4.515 -0.035
RESID 136 (D): C 177.584 177.584 177.659 -0.075
RESID 136 (D): CA 53.375 53.375 53.432 -0.057
RESID 136 (D): CB 39.893 39.893 40.870 -0.977
RESID 136 (D): H 8.290 8.290 8.312 -0.022
RESID 137 (G): N 112.490 112.490 108.514 3.976
RESID 137 (G): C 172.828 172.828 173.426 -0.598
RESID 137 (G): CA 45.470 45.470 45.411 0.059
RESID 137 (G): H 10.224 10.224 8.554 1.670
RESID 138 (Q): N 115.266 115.266 118.665 -3.399
RESID 138 (Q): HA 4.869 4.869 5.320 -0.451
RESID 138 (Q): C 174.677 174.677 175.266 -0.589
RESID 138 (Q): CA 52.786 52.786 53.840 -1.054
RESID 138 (Q): CB 31.743 31.743 32.333 -0.590
RESID 138 (Q): H 7.992 7.992 8.207 -0.215
RESID 139 (V): N 125.667 125.667 124.407 1.260
RESID 139 (V): HA 5.112 5.112 4.423 0.689
RESID 139 (V): C 175.763 175.763 174.878 0.885
RESID 139 (V): CA 61.679 61.679 61.248 0.431
RESID 139 (V): CB 33.532 33.532 31.676 1.856
RESID 139 (V): H 9.227 9.227 8.576 0.651
RESID 140 (N): N 128.431 128.431 124.490 3.941
RESID 140 (N): HA 5.274 5.274 5.261 0.013
RESID 140 (N): C 175.079 175.079 176.803 -1.724
RESID 140 (N): CA 50.666 50.666 50.501 0.165
RESID 140 (N): CB 38.227 38.227 40.679 -2.452
RESID 140 (N): H 9.360 9.360 8.222 1.138
RESID 141 (Y): N 119.146 119.146 120.673 -1.527
RESID 141 (Y): HA 3.386 3.386 3.933 -0.547
RESID 141 (Y): C 176.092 176.092 178.079 -1.987
RESID 141 (Y): CA 62.058 62.058 63.150 -1.092
RESID 141 (Y): CB 37.359 37.359 37.920 -0.561
RESID 141 (Y): H 8.451 8.451 8.169 0.282
RESID 142 (E): N 118.431 118.431 117.803 0.628
RESID 142 (E): HA 3.682 3.682 4.041 -0.359
RESID 142 (E): C 180.226 180.226 178.775 1.451
RESID 142 (E): CA 60.083 60.083 59.784 0.299
RESID 142 (E): CB 28.546 28.546 29.048 -0.502
RESID 142 (E): H 8.097 8.097 8.727 -0.630
RESID 143 (E): N 120.068 120.068 118.147 1.921
RESID 143 (E): HA 3.990 3.990 4.226 -0.236
RESID 143 (E): C 179.060 179.060 178.168 0.892
RESID 143 (E): CA 58.574 58.574 58.074 0.500
RESID 143 (E): CB 29.182 29.182 29.356 -0.174
RESID 143 (E): H 8.667 8.667 7.822 0.845
RESID 144 (F): N 123.392 123.392 122.218 1.174
RESID 144 (F): HA 3.967 3.967 4.279 -0.312
RESID 144 (F): C 176.982 176.982 177.898 -0.916
RESID 144 (F): CA 61.446 61.446 61.693 -0.247
RESID 144 (F): CB 39.695 39.695 39.594 0.101
RESID 144 (F): H 8.731 8.731 8.903 -0.172
RESID 145 (V): N 119.201 119.201 119.566 -0.365
RESID 145 (V): HA 3.193 3.193 3.719 -0.526
RESID 145 (V): C 179.228 179.228 177.528 1.700
RESID 145 (V): CA 66.662 66.662 66.735 -0.073
RESID 145 (V): CB 31.284 31.284 31.605 -0.321
RESID 145 (V): H 8.671 8.671 7.834 0.837
RESID 146 (Q): N 119.252 119.252 118.679 0.573
RESID 146 (Q): HA 3.916 3.916 3.982 -0.066
RESID 146 (Q): C 177.825 177.825 177.916 -0.091
RESID 146 (Q): CA 58.567 58.567 58.867 -0.300
RESID 146 (Q): CB 27.820 27.820 28.293 -0.473
RESID 146 (Q): H 7.767 7.767 8.042 -0.275
RESID 147 (R): N 118.529 118.529 119.083 -0.554
RESID 147 (R): HA 4.172 4.172 4.062 0.110
RESID 147 (R): C 178.112 178.112 178.233 -0.121
RESID 147 (R): CA 57.509 57.509 58.902 -1.393
RESID 147 (R): CB 30.114 30.114 29.815 0.299
RESID 147 (R): H 7.628 7.628 7.634 -0.006
RESID 148 (M): N 115.755 115.755 116.999 -1.244
RESID 148 (M): HA 4.304 4.304 4.314 -0.010
RESID 148 (M): C 177.628 177.628 177.756 -0.128
RESID 148 (M): CA 55.489 55.489 57.097 -1.608
RESID 148 (M): CB 31.773 31.773 32.542 -0.769
RESID 148 (M): H 8.003 8.003 7.934 0.069
RESID 149 (T): N 110.062 110.062 113.573 -3.511
RESID 149 (T): HA 4.349 4.349 4.231 0.118
RESID 149 (T): C 174.149 174.149 175.157 -1.008
RESID 149 (T): CA 61.775 61.775 64.118 -2.342
RESID 149 (T): CB 69.780 69.780 69.211 0.569
RESID 149 (T): H 7.682 7.682 7.888 -0.206
RESID 150 (A): N 126.503 126.503 126.108 0.395
RESID 150 (A): HA 4.330 4.330 4.056 0.274
RESID 150 (A): CA 52.535 52.535 53.068 -0.533
RESID 150 (A): CB 18.734 18.734 19.147 -0.413
RESID 150 (A): H 7.651 7.651 7.577 0.074
N HA C CA CB H
RESID 3 (M): 4.796 0.603 -0.574 -2.577 2.583 0.326
RESID 4 (A): 1.346 0.064 -0.205 -1.190 0.313 0.175
RESID 5 (D): -0.035 -0.019 -1.092 -1.350 -0.500 -0.242
RESID 6 (Q): -0.062 0.040 -0.521 -0.654 -0.054 0.058
RESID 7 (L): 0.838 0.164 1.214 -0.019 -0.237 0.031
RESID 8 (T): 2.467 -0.304 -0.085 0.773 -0.914 -0.256
RESID 9 (E): 0.112 -0.088 0.735 0.199 -0.406 0.085
RESID 10 (E): 0.395 -0.046 -0.112 0.728 -0.290 0.860
RESID 11 (Q): 1.331 -0.306 -0.242 0.558 0.077 0.023
RESID 12 (I): -1.586 -0.406 -0.040 0.551 -0.472 0.089
RESID 13 (A): -0.003 0.137 1.713 -0.297 -0.613 0.097
RESID 14 (E): -0.133 0.078 1.757 0.592 -0.173 -0.058
RESID 15 (F): 1.394 0.422 0.174 -2.134 -1.393 0.432
RESID 16 (K): 3.528 -0.062 0.277 -0.119 -0.428 0.748
RESID 17 (E): 0.663 0.055 0.513 -0.245 -0.416 -0.071
RESID 18 (A): 0.780 0.055 -0.917 -0.270 -0.848 -0.411
RESID 19 (F): 0.859 -0.509 -0.047 1.079 0.093 0.779
RESID 20 (S): -2.188 -0.113 -0.760 -1.504 -0.562 -0.097
RESID 21 (L): 3.130 -0.179 -0.096 -0.736 -0.345 -0.211
RESID 22 (F): -4.862 -0.062 0.932 -1.470 0.844 -0.307
RESID 23 (D): -1.205 -0.268 -0.141 -1.150 -1.657 -0.225
RESID 24 (K): -0.966 -0.013 0.412 -0.317 0.303 -0.291
RESID 25 (D): -0.913 0.108 0.304 -1.593 -1.137 0.143
RESID 26 (G): 0.124 ----- 0.024 0.838 ----- 0.013
RESID 27 (D): 0.557 -0.169 -0.278 0.155 -1.261 -0.159
RESID 28 (G): 3.348 ----- -0.157 -0.275 ----- 2.357
RESID 29 (T): 2.310 0.062 -0.777 -1.301 0.368 -0.305
RESID 30 (I): -0.385 0.397 -0.355 -0.459 1.899 0.922
RESID 31 (T): -2.352 0.073 0.101 -1.301 1.783 -0.402
RESID 32 (T): -0.767 -0.124 0.662 -0.441 -0.843 0.130
RESID 33 (K): -0.425 0.191 1.281 -0.729 0.310 -0.857
RESID 34 (E): 2.481 -0.055 -0.028 0.397 -0.103 -0.063
RESID 35 (L): -0.363 -0.294 -0.183 0.129 1.456 0.814
RESID 36 (G): 22.638 ----- -1.290 0.533 ----- 0.369
RESID 37 (T): -0.860 -0.089 0.473 0.070 -0.127 0.148
RESID 38 (V): 0.662 -0.073 0.954 0.161 0.718 0.422
RESID 39 (M): 1.296 0.050 0.820 -0.128 -0.937 0.514
RESID 40 (R): -1.574 0.470 1.949 -0.356 -1.235 0.657
RESID 41 (S): 2.456 0.178 -0.837 0.196 -0.639 0.286
RESID 42 (L): 0.560 0.095 0.739 -0.300 0.130 -0.037
RESID 43 (G): -1.009 ----- 0.376 0.245 ----- 0.266
RESID 44 (Q): -0.183 -0.066 -0.773 0.286 -1.815 0.029
RESID 45 (N): -4.332 0.071 ----- -0.842 -0.563 0.117
RESID 46 (P): ----- 0.194 1.682 -0.367 -0.851 -----
RESID 47 (T): -1.973 -0.026 -0.618 0.100 0.032 0.510
RESID 48 (E): -6.689 -0.004 1.843 0.769 -0.133 -0.158
RESID 49 (A): -2.164 0.085 0.318 -0.245 -0.197 0.646
RESID 50 (E): 0.374 -0.056 1.043 0.035 0.156 -0.164
RESID 51 (L): 2.734 -0.097 -0.755 1.876 1.883 0.695
RESID 52 (Q): -1.548 -0.194 0.880 -0.700 -0.130 0.371
RESID 53 (D): -0.087 -0.009 0.281 0.148 -0.882 0.375
RESID 54 (M): 2.835 -0.614 1.167 0.420 0.160 0.328
RESID 55 (I): -2.953 -0.071 0.141 -0.380 -1.127 0.566
RESID 56 (N): 1.439 -0.010 0.694 -0.372 -0.591 0.569
RESID 57 (E): -1.429 -0.037 -0.987 -0.060 -0.003 -0.082
RESID 58 (V): -3.865 0.407 0.271 -1.944 -0.077 -0.192
RESID 59 (D): 0.776 -0.134 0.380 -0.197 -1.663 -0.143
RESID 60 (A): -20.412 0.093 0.055 -0.235 -0.420 0.145
RESID 61 (D): -2.888 0.171 0.012 -1.858 -1.302 0.127
RESID 62 (G): -1.431 ----- 0.235 1.363 ----- -0.789
RESID 63 (N): -1.081 -0.138 0.349 -0.349 -2.408 -0.312
RESID 64 (G): 3.125 ----- 0.146 0.046 ----- 2.384
RESID 65 (T): -5.032 0.144 0.057 -1.622 -0.878 -0.329
RESID 66 (I): -0.447 0.821 0.466 -1.638 0.367 0.433
RESID 67 (D): 1.510 0.337 -0.403 -1.009 -1.872 0.261
RESID 68 (F): -1.119 -0.616 ----- 1.320 -1.881 0.083
RESID 69 (P): ----- -0.168 1.415 0.946 -0.702 -----
RESID 70 (E): -0.359 0.032 0.181 -0.386 -0.030 -0.427
RESID 71 (F): 1.638 -0.184 0.577 0.158 0.335 0.927
RESID 72 (L): -1.358 0.112 -0.116 -0.135 0.643 0.436
RESID 73 (T): 2.166 -0.142 -1.130 0.919 -0.502 0.114
RESID 74 (M): -1.086 -0.340 -0.121 0.252 1.013 0.285
RESID 75 (M): -0.252 -0.244 0.938 -1.941 -0.180 0.170
RESID 76 (A): 1.019 0.018 0.264 0.810 -0.352 0.917
RESID 77 (R): -0.505 -0.011 0.220 0.430 0.332 0.208
RESID 78 (K): 1.128 -0.606 0.779 1.495 -0.946 0.196
RESID 79 (M): -1.971 0.036 -1.296 -1.669 0.644 0.030
RESID 80 (K): 1.712 0.278 -0.854 -2.786 1.332 -0.229
RESID 81 (D): 4.716 0.181 -2.011 -2.925 0.102 0.699
RESID 82 (T): 3.791 0.165 -1.169 -2.516 0.837 0.516
RESID 83 (D): 1.768 -0.108 -0.263 1.810 0.653 0.591
RESID 84 (S): 0.982 0.418 -0.843 -2.786 0.271 0.777
RESID 85 (E): 1.390 0.219 -1.135 -0.523 0.460 0.073
RESID 86 (E): -0.892 -0.067 -0.023 0.903 -0.350 0.543
RESID 87 (E): -1.853 0.049 0.855 -0.091 -0.068 0.427
RESID 88 (L): 1.545 0.247 0.268 -0.155 -0.122 -0.218
RESID 89 (R): 1.597 0.157 0.739 -0.427 -0.297 0.464
RESID 90 (E): 0.273 0.018 0.162 -0.498 -0.329 0.105
RESID 91 (A): 0.319 -0.102 0.127 0.150 -0.858 0.613
RESID 92 (F): -0.932 -0.799 -0.397 0.281 -0.213 -0.342
RESID 93 (R): -2.251 -0.159 0.471 -0.665 -0.348 0.239
RESID 94 (V): -1.529 -0.195 -0.529 -0.353 -0.014 0.137
RESID 95 (E): 1.499 -0.075 0.401 0.015 -1.535 -0.513
RESID 96 (D): -1.164 -0.401 0.712 -1.287 -2.468 -0.212
RESID 97 (K): -0.340 -0.218 0.438 0.643 -0.253 -0.977
RESID 98 (D): -1.364 0.057 0.188 -1.523 -1.011 0.470
RESID 99 (G): -0.309 ----- 0.342 1.062 ----- -0.206
RESID 100 (N): 1.372 -0.155 -0.460 -0.709 -2.378 -0.096
RESID 101 (G): 5.311 ----- -0.580 -0.439 ----- 1.748
RESID 102 (Y): -2.554 0.218 -0.158 -0.930 2.007 -0.732
RESID 103 (I): 4.258 0.427 -0.049 0.435 -0.959 2.038
RESID 104 (S): 2.598 -0.621 -0.165 0.952 0.788 0.968
RESID 105 (A): -1.517 -0.171 0.487 0.395 -0.865 0.167
RESID 106 (A): -2.570 0.080 1.805 0.007 -0.310 0.590
RESID 107 (E): -0.493 0.031 0.203 -0.122 -0.453 -0.118
RESID 108 (L): 3.130 0.128 -0.589 -0.691 -0.182 0.738
RESID 109 (R): -0.061 -0.118 0.335 -0.017 -0.423 0.419
RESID 110 (I): 4.307 -0.427 0.041 1.153 0.163 -0.072
RESID 111 (V): -2.557 0.006 0.693 -0.911 -0.274 -0.279
RESID 112 (M): -0.067 0.155 0.270 0.084 -0.532 0.447
RESID 113 (T): 1.029 0.267 1.736 -0.349 0.299 0.536
RESID 114 (N): 2.843 0.045 -0.315 -0.021 -0.863 0.746
RESID 115 (R): 0.087 0.113 -0.928 -0.671 0.114 -0.073
RESID 116 (G): 0.726 ----- -0.855 -0.639 ----- 0.061
RESID 117 (E): 0.389 0.030 -0.910 0.544 1.057 -0.349
RESID 118 (K): 4.092 0.350 -0.120 -1.994 -0.621 1.085
RESID 119 (L): 0.775 0.141 0.589 1.220 -0.468 0.176
RESID 120 (T): -1.716 0.257 0.416 -2.187 1.229 0.923
RESID 121 (D): -1.119 -0.012 0.315 -0.300 -1.717 0.170
RESID 122 (E): 0.724 0.116 0.928 0.520 -0.557 0.241
RESID 123 (E): 3.091 -0.347 1.056 0.266 0.673 -0.729
RESID 124 (V): 6.281 -0.177 0.226 0.841 -0.445 0.128
RESID 125 (D): 0.389 -0.099 1.110 0.582 -0.855 0.299
RESID 126 (E): 0.455 0.010 -0.506 -0.257 -0.691 0.387
RESID 127 (M): 1.170 0.014 1.123 0.325 -0.014 0.484
RESID 128 (I): 1.552 0.014 -0.240 -1.514 -1.600 0.603
RESID 129 (R): 2.102 -0.301 0.570 1.208 -0.072 0.832
RESID 130 (E): -2.553 -0.044 -0.707 -0.813 0.412 0.180
RESID 131 (T): 0.806 -0.149 -0.486 -0.043 -1.035 -0.006
RESID 132 (D): -0.602 -0.359 -1.193 0.949 -2.134 -0.048
RESID 133 (I): 3.001 -0.049 1.254 0.251 -0.060 -0.180
RESID 134 (D): -1.448 -0.057 0.925 -0.119 -0.920 0.432
RESID 135 (G): -0.059 ----- -0.310 1.048 ----- -0.621
RESID 136 (D): 1.053 -0.035 -0.075 -0.057 -0.977 -0.022
RESID 137 (G): 3.976 ----- -0.598 0.059 ----- 1.670
RESID 138 (Q): -3.399 -0.451 -0.589 -1.054 -0.590 -0.215
RESID 139 (V): 1.260 0.689 0.885 0.431 1.856 0.651
RESID 140 (N): 3.941 0.013 -1.724 0.165 -2.452 1.138
RESID 141 (Y): -1.527 -0.547 -1.987 -1.092 -0.561 0.282
RESID 142 (E): 0.628 -0.359 1.451 0.299 -0.502 -0.630
RESID 143 (E): 1.921 -0.236 0.892 0.500 -0.174 0.845
RESID 144 (F): 1.174 -0.312 -0.916 -0.247 0.101 -0.172
RESID 145 (V): -0.365 -0.526 1.700 -0.073 -0.321 0.837
RESID 146 (Q): 0.573 -0.066 -0.091 -0.300 -0.473 -0.275
RESID 147 (R): -0.554 0.110 -0.121 -1.393 0.299 -0.006
RESID 148 (M): -1.244 -0.010 -0.128 -1.608 -0.769 0.069
RESID 149 (T): -3.511 0.118 -1.008 -2.342 0.569 -0.206
RESID 150 (A): 0.395 0.274 ----- -0.533 -0.413 0.074
DATA CS_STAT_INFO N RMS: 3.312 ppm Count: 146 Average Difference: -0.277 +/- 3.312 ppm
DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 160 Average Difference: -0.015 +/- 0.279 ppm
DATA CS_STAT_INFO C RMS: 0.801 ppm Count: 146 Average Difference: -0.103 +/- 0.797 ppm
DATA CS_STAT_INFO CA RMS: 1.009 ppm Count: 149 Average Difference: 0.275 +/- 0.974 ppm
DATA CS_STAT_INFO CB RMS: 0.953 ppm Count: 138 Average Difference: 0.271 +/- 0.917 ppm
DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 147 Average Difference: -0.229 +/- 0.544 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.421 4.421 4.201 0.220
RESID 2 (L): C 177.129 177.129 177.567 -0.438
RESID 2 (L): CA 55.122 55.122 55.365 -0.243
RESID 2 (L): CB 42.453 42.453 42.175 0.278
RESID 2 (L): H 8.641 8.641 8.509 0.132
RESID 3 (M): N 120.143 120.143 115.288 4.855
RESID 3 (M): HA 4.451 4.451 3.997 0.454
RESID 3 (M): C 176.835 176.835 177.649 -0.814
RESID 3 (M): CA 55.160 55.160 57.431 -2.272
RESID 3 (M): CB 32.584 32.584 30.258 2.326
RESID 3 (M): H 8.396 8.396 7.996 0.400
RESID 4 (A): N 123.344 123.344 121.545 1.799
RESID 4 (A): HA 4.060 4.060 3.850 0.210
RESID 4 (A): C 177.922 177.922 178.542 -0.620
RESID 4 (A): CA 53.550 53.550 54.472 -0.922
RESID 4 (A): CB 18.556 18.556 18.445 0.111
RESID 4 (A): H 8.396 8.396 8.140 0.256
RESID 5 (D): N 116.052 116.052 116.240 -0.188
RESID 5 (D): HA 4.509 4.509 4.552 -0.043
RESID 5 (D): C 176.366 176.366 176.952 -0.586
RESID 5 (D): CA 54.623 54.623 55.337 -0.715
RESID 5 (D): CB 40.263 40.263 41.103 -0.840
RESID 5 (D): H 8.114 8.114 7.669 0.445
RESID 6 (Q): N 117.717 117.717 118.090 -0.373
RESID 6 (Q): HA 4.377 4.377 4.304 0.073
RESID 6 (Q): C 175.842 175.842 175.503 0.339
RESID 6 (Q): CA 55.311 55.311 55.005 0.306
RESID 6 (Q): CB 29.590 29.590 27.834 1.756
RESID 6 (Q): H 7.935 7.935 7.597 0.338
RESID 7 (L): N 121.086 121.086 121.055 0.031
RESID 7 (L): HA 4.676 4.676 4.744 -0.068
RESID 7 (L): C 177.496 177.496 176.744 0.752
RESID 7 (L): CA 54.065 54.065 54.160 -0.096
RESID 7 (L): CB 43.268 43.268 43.986 -0.718
RESID 7 (L): H 7.713 7.713 7.365 0.348
RESID 8 (T): N 112.688 112.688 109.918 2.770
RESID 8 (T): HA 4.475 4.475 4.718 -0.243
RESID 8 (T): C 175.511 175.511 175.173 0.338
RESID 8 (T): CA 60.256 60.256 59.667 0.589
RESID 8 (T): CB 71.019 71.019 70.925 0.094
RESID 8 (T): H 8.800 8.800 8.018 0.782
RESID 9 (E): N 120.380 120.380 120.772 -0.392
RESID 9 (E): HA 3.980 3.980 4.040 -0.060
RESID 9 (E): C 179.492 179.492 178.421 1.071
RESID 9 (E): CA 59.926 59.926 59.510 0.416
RESID 9 (E): CB 28.925 28.925 29.608 -0.683
RESID 9 (E): H 9.040 9.040 9.016 0.024
RESID 10 (E): N 119.361 119.361 119.336 0.025
RESID 10 (E): HA 4.074 4.074 3.986 0.088
RESID 10 (E): C 179.185 179.185 179.224 -0.039
RESID 10 (E): CA 59.767 59.767 59.321 0.446
RESID 10 (E): CB 28.796 28.796 29.347 -0.551
RESID 10 (E): H 8.729 8.729 7.817 0.912
RESID 11 (Q): N 120.302 120.302 118.188 2.114
RESID 11 (Q): HA 3.868 3.868 4.480 -0.612
RESID 11 (Q): C 178.318 178.318 179.017 -0.699
RESID 11 (Q): CA 58.384 58.384 58.396 -0.012
RESID 11 (Q): CB 28.885 28.885 28.709 0.176
RESID 11 (Q): H 7.747 7.747 7.730 0.017
RESID 12 (I): N 119.533 119.533 120.803 -1.270
RESID 12 (I): HA 3.718 3.718 4.031 -0.313
RESID 12 (I): C 177.731 177.731 177.781 -0.050
RESID 12 (I): CA 65.959 65.959 64.804 1.155
RESID 12 (I): CB 37.511 37.511 37.549 -0.038
RESID 12 (I): H 8.456 8.456 8.243 0.213
RESID 13 (A): N 121.161 121.161 122.002 -0.841
RESID 13 (A): HA 4.139 4.139 3.941 0.198
RESID 13 (A): C 181.019 181.019 179.467 1.552
RESID 13 (A): CA 55.123 55.123 55.502 -0.379
RESID 13 (A): CB 17.504 17.504 18.215 -0.711
RESID 13 (A): H 8.018 8.018 7.936 0.082
RESID 14 (E): N 119.619 119.619 118.519 1.100
RESID 14 (E): HA 4.164 4.164 4.030 0.134
RESID 14 (E): C 180.534 180.534 179.077 1.457
RESID 14 (E): CA 59.124 59.124 58.780 0.344
RESID 14 (E): CB 28.853 28.853 29.090 -0.237
RESID 14 (E): H 7.792 7.792 7.792 0.000
RESID 15 (F): N 120.089 120.089 120.469 -0.380
RESID 15 (F): HA 5.064 5.064 4.672 0.392
RESID 15 (F): C 178.700 178.700 178.273 0.427
RESID 15 (F): CA 58.857 58.857 61.182 -2.325
RESID 15 (F): CB 37.476 37.476 39.152 -1.676
RESID 15 (F): H 8.587 8.587 8.217 0.370
RESID 16 (K): N 123.715 123.715 120.469 3.246
RESID 16 (K): HA 4.045 4.045 4.043 0.002
RESID 16 (K): C 179.327 179.327 179.003 0.324
RESID 16 (K): CA 59.870 59.870 60.071 -0.201
RESID 16 (K): CB 31.573 31.573 31.919 -0.346
RESID 16 (K): H 9.256 9.256 8.321 0.935
RESID 17 (E): N 120.262 120.262 119.232 1.030
RESID 17 (E): HA 4.156 4.156 4.213 -0.057
RESID 17 (E): C 179.456 179.456 179.058 0.398
RESID 17 (E): CA 59.007 59.007 58.652 0.355
RESID 17 (E): CB 28.809 28.809 29.144 -0.335
RESID 17 (E): H 7.774 7.774 7.768 0.006
RESID 18 (A): N 122.590 122.590 122.386 0.204
RESID 18 (A): HA 4.315 4.315 4.211 0.104
RESID 18 (A): C 179.060 179.060 179.773 -0.713
RESID 18 (A): CA 54.829 54.829 55.072 -0.243
RESID 18 (A): CB 17.798 17.798 18.494 -0.696
RESID 18 (A): H 8.001 8.001 8.264 -0.263
RESID 19 (F): N 119.363 119.363 118.931 0.432
RESID 19 (F): HA 3.234 3.234 3.678 -0.444
RESID 19 (F): C 177.290 177.290 177.199 0.091
RESID 19 (F): CA 61.757 61.757 60.776 0.981
RESID 19 (F): CB 39.138 39.138 39.121 0.017
RESID 19 (F): H 8.859 8.859 8.022 0.837
RESID 20 (S): N 112.556 112.556 115.352 -2.796
RESID 20 (S): HA 4.142 4.142 4.310 -0.168
RESID 20 (S): C 174.955 174.955 176.151 -1.196
RESID 20 (S): CA 61.007 61.007 61.542 -0.535
RESID 20 (S): CB 62.960 62.960 63.876 -0.916
RESID 20 (S): H 7.934 7.934 8.318 -0.384
RESID 21 (L): N 120.816 120.816 117.594 3.222
RESID 21 (L): HA 4.016 4.016 4.273 -0.257
RESID 21 (L): C 178.010 178.010 178.448 -0.438
RESID 21 (L): CA 56.795 56.795 57.039 -0.244
RESID 21 (L): CB 41.132 41.132 41.633 -0.501
RESID 21 (L): H 7.434 7.434 7.545 -0.111
RESID 22 (F): N 115.049 115.049 118.931 -3.882
RESID 22 (F): HA 4.244 4.244 4.252 -0.008
RESID 22 (F): C 176.762 176.762 175.992 0.770
RESID 22 (F): CA 59.020 59.020 59.919 -0.899
RESID 22 (F): CB 40.730 40.730 39.731 0.999
RESID 22 (F): H 7.326 7.326 7.668 -0.342
RESID 23 (D): N 117.496 117.496 118.498 -1.002
RESID 23 (D): HA 4.551 4.551 4.928 -0.377
RESID 23 (D): C 177.167 177.167 176.992 0.175
RESID 23 (D): CA 52.041 52.041 52.959 -0.918
RESID 23 (D): CB 38.598 38.598 40.077 -1.479
RESID 23 (D): H 7.851 7.851 7.762 0.089
RESID 24 (K): N 124.470 124.470 125.603 -1.133
RESID 24 (K): HA 3.984 3.984 4.022 -0.038
RESID 24 (K): C 178.127 178.127 177.561 0.566
RESID 24 (K): CA 58.158 58.158 58.575 -0.417
RESID 24 (K): CB 32.383 32.383 32.321 0.062
RESID 24 (K): H 7.687 7.687 7.955 -0.268
RESID 25 (D): N 113.822 113.822 116.812 -2.990
RESID 25 (D): HA 4.606 4.606 4.477 0.129
RESID 25 (D): C 177.687 177.687 177.380 0.307
RESID 25 (D): CA 52.459 52.459 53.939 -1.480
RESID 25 (D): CB 39.191 39.191 39.922 -0.731
RESID 25 (D): H 8.067 8.067 7.899 0.168
RESID 26 (G): N 109.208 109.208 109.025 0.183
RESID 26 (G): C 175.132 175.132 175.199 -0.067
RESID 26 (G): CA 46.874 46.874 46.109 0.765
RESID 26 (G): H 7.698 7.698 7.608 0.090
RESID 27 (D): N 120.603 120.603 119.988 0.615
RESID 27 (D): HA 4.523 4.523 4.644 -0.121
RESID 27 (D): C 177.452 177.452 177.788 -0.336
RESID 27 (D): CA 53.493 53.493 53.378 0.115
RESID 27 (D): CB 40.248 40.248 41.317 -1.069
RESID 27 (D): H 8.397 8.397 8.480 -0.083
RESID 28 (G): N 113.187 113.187 109.623 3.564
RESID 28 (G): C 173.679 173.679 173.766 -0.087
RESID 28 (G): CA 45.181 45.181 45.385 -0.204
RESID 28 (G): H 10.648 10.648 8.435 2.213
RESID 29 (T): N 112.865 112.865 110.188 2.677
RESID 29 (T): HA 5.310 5.310 5.242 0.068
RESID 29 (T): C 172.872 172.872 173.501 -0.629
RESID 29 (T): CA 59.764 59.764 60.370 -0.606
RESID 29 (T): CB 72.319 72.319 72.031 0.288
RESID 29 (T): H 8.144 8.144 8.393 -0.249
RESID 30 (I): N 127.035 127.035 126.983 0.052
RESID 30 (I): HA 4.980 4.980 4.501 0.479
RESID 30 (I): C 176.072 176.072 176.716 -0.644
RESID 30 (I): CA 60.144 60.144 60.524 -0.380
RESID 30 (I): CB 39.302 39.302 37.519 1.783
RESID 30 (I): H 9.821 9.821 8.897 0.924
RESID 31 (T): N 116.509 116.509 119.743 -3.234
RESID 31 (T): HA 4.800 4.800 4.580 0.221
RESID 31 (T): C 176.542 176.542 176.277 0.265
RESID 31 (T): CA 59.396 59.396 61.266 -1.870
RESID 31 (T): CB 72.162 72.162 70.344 1.818
RESID 31 (T): H 8.469 8.469 8.971 -0.502
RESID 32 (T): N 112.790 112.790 113.008 -0.218
RESID 32 (T): HA 3.803 3.803 3.999 -0.196
RESID 32 (T): C 177.188 177.188 176.491 0.697
RESID 32 (T): CA 66.253 66.253 66.611 -0.358
RESID 32 (T): CB 67.459 67.459 68.356 -0.897
RESID 32 (T): H 9.128 9.128 8.926 0.202
RESID 33 (K): N 120.844 120.844 121.567 -0.723
RESID 33 (K): HA 4.148 4.148 4.065 0.083
RESID 33 (K): C 179.880 179.880 178.491 1.389
RESID 33 (K): CA 58.939 58.939 59.532 -0.593
RESID 33 (K): CB 32.235 32.235 32.174 0.061
RESID 33 (K): H 7.695 7.695 7.836 -0.141
RESID 34 (E): N 121.463 121.463 119.024 2.439
RESID 34 (E): HA 4.068 4.068 4.148 -0.080
RESID 34 (E): C 179.140 179.140 179.305 -0.165
RESID 34 (E): CA 59.139 59.139 58.770 0.369
RESID 34 (E): CB 29.545 29.545 29.773 -0.228
RESID 34 (E): H 7.687 7.687 7.471 0.216
RESID 35 (L): N 120.583 120.583 121.229 -0.646
RESID 35 (L): HA 4.123 4.123 4.262 -0.139
RESID 35 (L): C 178.934 178.934 179.005 -0.071
RESID 35 (L): CA 57.827 57.827 58.345 -0.518
RESID 35 (L): CB 42.380 42.380 41.796 0.584
RESID 35 (L): H 8.745 8.745 8.589 0.156
RESID 36 (G): N 128.127 128.127 105.004 23.123
RESID 36 (G): C 175.177 175.177 176.007 -0.830
RESID 36 (G): CA 48.003 48.003 47.461 0.542
RESID 36 (G): H 8.670 8.670 8.397 0.273
RESID 37 (T): N 117.925 117.925 118.580 -0.655
RESID 37 (T): HA 3.938 3.938 3.971 -0.033
RESID 37 (T): C 177.137 177.137 176.267 0.870
RESID 37 (T): CA 66.648 66.648 67.448 -0.800
RESID 37 (T): CB 68.383 68.383 68.737 -0.354
RESID 37 (T): H 7.930 7.930 7.453 0.477
RESID 38 (V): N 122.046 122.046 121.075 0.971
RESID 38 (V): HA 3.523 3.523 3.479 0.044
RESID 38 (V): C 179.243 179.243 177.655 1.588
RESID 38 (V): CA 65.962 65.962 65.787 0.175
RESID 38 (V): CB 31.070 31.070 30.950 0.120
RESID 38 (V): H 7.643 7.643 7.348 0.295
RESID 39 (M): N 118.442 118.442 117.392 1.050
RESID 39 (M): HA 4.133 4.133 4.162 -0.029
RESID 39 (M): C 179.125 179.125 178.444 0.681
RESID 39 (M): CA 58.886 58.886 57.060 1.825
RESID 39 (M): CB 31.211 31.211 31.396 -0.185
RESID 39 (M): H 8.497 8.497 8.201 0.296
RESID 40 (R): N 118.929 118.929 119.792 -0.863
RESID 40 (R): HA 4.833 4.833 4.261 0.572
RESID 40 (R): C 181.224 181.224 179.152 2.072
RESID 40 (R): CA 58.886 58.886 58.992 -0.106
RESID 40 (R): CB 28.835 28.835 29.985 -1.150
RESID 40 (R): H 8.536 8.536 7.774 0.762
RESID 41 (S): N 118.832 118.832 115.873 2.959
RESID 41 (S): HA 4.425 4.425 4.307 0.118
RESID 41 (S): C 174.839 174.839 175.397 -0.558
RESID 41 (S): CA 61.249 61.249 60.607 0.642
RESID 41 (S): CB 62.464 62.464 62.998 -0.534
RESID 41 (S): H 7.925 7.925 7.622 0.303
RESID 42 (L): N 120.676 120.676 120.316 0.360
RESID 42 (L): HA 4.517 4.517 4.377 0.140
RESID 42 (L): C 177.540 177.540 177.078 0.462
RESID 42 (L): CA 54.232 54.232 54.869 -0.637
RESID 42 (L): CB 41.670 41.670 41.925 -0.256
RESID 42 (L): H 7.395 7.395 7.424 -0.029
RESID 43 (G): N 106.840 106.840 107.380 -0.540
RESID 43 (G): C 174.384 174.384 173.768 0.616
RESID 43 (G): CA 45.308 45.308 44.852 0.456
RESID 43 (G): H 7.885 7.885 7.501 0.384
RESID 44 (Q): N 118.414 118.414 117.969 0.445
RESID 44 (Q): HA 4.502 4.502 4.532 -0.030
RESID 44 (Q): C 174.134 174.134 174.229 -0.095
RESID 44 (Q): CA 54.184 54.184 53.783 0.401
RESID 44 (Q): CB 30.274 30.274 32.360 -2.086
RESID 44 (Q): H 7.805 7.805 7.756 0.049
RESID 45 (N): N 116.265 116.265 119.308 -3.043
RESID 45 (N): HA 5.201 5.201 5.042 0.159
RESID 45 (N): CA 50.957 50.957 50.188 0.769
RESID 45 (N): CB 38.909 38.909 38.774 0.135
RESID 45 (N): H 8.733 8.733 8.690 0.043
RESID 46 (P): HA 4.787 4.787 4.881 -0.094
RESID 46 (P): C 177.745 177.745 176.394 1.351
RESID 46 (P): CA 62.105 62.105 62.335 -0.230
RESID 46 (P): CB 31.703 31.703 32.792 -1.089
RESID 47 (T): N 112.958 112.958 116.091 -3.133
RESID 47 (T): HA 4.451 4.451 4.471 -0.020
RESID 47 (T): C 175.159 175.159 175.952 -0.793
RESID 47 (T): CA 60.078 60.078 59.361 0.717
RESID 47 (T): CB 71.001 71.001 70.929 0.072
RESID 47 (T): H 8.767 8.767 8.197 0.570
RESID 48 (E): N 120.607 120.607 125.557 -4.950
RESID 48 (E): HA 4.006 4.006 3.953 0.053
RESID 48 (E): C 178.949 178.949 178.473 0.476
RESID 48 (E): CA 59.741 59.741 59.806 -0.065
RESID 48 (E): CB 28.692 28.692 29.533 -0.841
RESID 48 (E): H 8.824 8.824 8.933 -0.109
RESID 49 (A): N 120.678 120.678 121.241 -0.563
RESID 49 (A): HA 4.119 4.119 4.062 0.057
RESID 49 (A): C 180.226 180.226 179.308 0.918
RESID 49 (A): CA 54.716 54.716 54.821 -0.105
RESID 49 (A): CB 17.873 17.873 18.206 -0.334
RESID 49 (A): H 8.279 8.279 7.767 0.512
RESID 50 (E): N 118.703 118.703 119.684 -0.981
RESID 50 (E): HA 4.052 4.052 4.087 -0.035
RESID 50 (E): C 180.182 180.182 179.012 1.170
RESID 50 (E): CA 58.857 58.857 59.226 -0.369
RESID 50 (E): CB 29.368 29.368 29.671 -0.303
RESID 50 (E): H 7.712 7.712 7.634 0.078
RESID 51 (L): N 120.420 120.420 118.860 1.560
RESID 51 (L): HA 4.094 4.094 4.125 -0.031
RESID 51 (L): C 178.494 178.494 179.666 -1.172
RESID 51 (L): CA 57.679 57.679 56.748 0.931
RESID 51 (L): CB 42.056 42.056 40.624 1.432
RESID 51 (L): H 8.192 8.192 7.553 0.639
RESID 52 (Q): N 118.200 118.200 118.484 -0.284
RESID 52 (Q): HA 3.838 3.838 3.986 -0.148
RESID 52 (Q): C 178.518 178.518 177.656 0.862
RESID 52 (Q): CA 58.197 58.197 58.560 -0.363
RESID 52 (Q): CB 27.904 27.904 28.041 -0.138
RESID 52 (Q): H 8.212 8.212 8.247 -0.035
RESID 53 (D): N 119.922 119.922 119.997 -0.075
RESID 53 (D): HA 4.430 4.430 4.456 -0.026
RESID 53 (D): C 178.635 178.635 178.066 0.569
RESID 53 (D): CA 57.262 57.262 57.023 0.239
RESID 53 (D): CB 39.962 39.962 40.820 -0.858
RESID 53 (D): H 8.108 8.108 7.606 0.502
RESID 54 (M): N 119.290 119.290 117.421 1.869
RESID 54 (M): HA 4.044 4.044 4.192 -0.148
RESID 54 (M): C 178.876 178.876 178.290 0.586
RESID 54 (M): CA 59.108 59.108 58.901 0.207
RESID 54 (M): CB 32.930 32.930 32.535 0.395
RESID 54 (M): H 7.865 7.865 7.465 0.400
RESID 55 (I): N 118.056 118.056 119.885 -1.829
RESID 55 (I): HA 3.515 3.515 3.782 -0.267
RESID 55 (I): C 177.760 177.760 177.435 0.325
RESID 55 (I): CA 64.480 64.480 64.240 0.240
RESID 55 (I): CB 36.980 36.980 38.302 -1.322
RESID 55 (I): H 7.710 7.710 7.379 0.331
RESID 56 (N): N 117.688 117.688 118.666 -0.978
RESID 56 (N): HA 4.392 4.392 4.389 0.003
RESID 56 (N): C 177.393 177.393 177.579 -0.186
RESID 56 (N): CA 55.586 55.586 55.942 -0.356
RESID 56 (N): CB 37.655 37.655 38.023 -0.368
RESID 56 (N): H 8.606 8.606 8.337 0.269
RESID 57 (E): N 116.316 116.316 117.795 -1.479
RESID 57 (E): HA 4.043 4.043 4.278 -0.235
RESID 57 (E): C 177.569 177.569 177.947 -0.378
RESID 57 (E): CA 58.632 58.632 57.663 0.969
RESID 57 (E): CB 30.099 30.099 29.905 0.194
RESID 57 (E): H 7.580 7.580 7.775 -0.195
RESID 58 (V): N 108.390 108.390 118.535 -10.145
RESID 58 (V): HA 4.482 4.482 3.981 0.501
RESID 58 (V): C 175.749 175.749 176.364 -0.615
RESID 58 (V): CA 60.417 60.417 63.404 -2.987
RESID 58 (V): CB 32.366 32.366 32.283 0.083
RESID 58 (V): H 7.219 7.219 7.321 -0.102
RESID 59 (D): N 121.728 121.728 120.739 0.989
RESID 59 (D): HA 4.642 4.642 4.684 -0.042
RESID 59 (D): C 176.219 176.219 176.458 -0.239
RESID 59 (D): CA 53.468 53.468 54.536 -1.069
RESID 59 (D): CB 39.865 39.865 41.168 -1.303
RESID 59 (D): H 7.674 7.674 7.896 -0.222
RESID 60 (A): N 109.214 109.214 130.271 -21.057
RESID 60 (A): HA 4.216 4.216 4.062 0.154
RESID 60 (A): C 178.626 178.626 178.465 0.161
RESID 60 (A): CA 53.985 53.985 54.289 -0.304
RESID 60 (A): CB 19.146 19.146 19.228 -0.082
RESID 60 (A): H 8.481 8.481 8.011 0.470
RESID 61 (D): N 113.667 113.667 116.465 -2.798
RESID 61 (D): HA 4.623 4.623 4.529 0.094
RESID 61 (D): C 177.848 177.848 177.818 0.030
RESID 61 (D): CA 52.411 52.411 53.856 -1.445
RESID 61 (D): CB 39.551 39.551 40.842 -1.290
RESID 61 (D): H 8.158 8.158 8.091 0.067
RESID 62 (G): N 108.314 108.314 108.955 -0.641
RESID 62 (G): C 174.933 174.933 175.357 -0.424
RESID 62 (G): CA 46.942 46.942 45.861 1.081
RESID 62 (G): H 7.585 7.585 8.154 -0.569
RESID 63 (N): N 118.384 118.384 119.055 -0.671
RESID 63 (N): HA 4.657 4.657 4.728 -0.071
RESID 63 (N): C 176.835 176.835 176.632 0.203
RESID 63 (N): CA 52.223 52.223 52.735 -0.512
RESID 63 (N): CB 37.366 37.366 39.479 -2.113
RESID 63 (N): H 8.086 8.086 8.605 -0.519
RESID 64 (G): N 113.412 113.412 109.765 3.647
RESID 64 (G): C 173.254 173.254 173.338 -0.084
RESID 64 (G): CA 45.397 45.397 45.190 0.207
RESID 64 (G): H 10.618 10.618 8.280 2.338
RESID 65 (T): N 108.877 108.877 113.606 -4.729
RESID 65 (T): HA 4.766 4.766 4.664 0.102
RESID 65 (T): C 173.195 173.195 173.081 0.114
RESID 65 (T): CA 59.301 59.301 61.408 -2.107
RESID 65 (T): CB 71.695 71.695 72.334 -0.639
RESID 65 (T): H 7.684 7.684 8.134 -0.450
RESID 66 (I): N 123.673 123.673 123.715 -0.042
RESID 66 (I): HA 5.190 5.190 4.403 0.787
RESID 66 (I): C 175.529 175.529 174.983 0.546
RESID 66 (I): CA 59.684 59.684 61.095 -1.411
RESID 66 (I): CB 39.417 39.417 39.365 0.052
RESID 66 (I): H 8.912 8.912 8.404 0.508
RESID 67 (D): N 128.135 128.135 126.498 1.637
RESID 67 (D): HA 5.384 5.384 5.173 0.211
RESID 67 (D): C 176.322 176.322 176.597 -0.275
RESID 67 (D): CA 51.843 51.843 51.708 0.135
RESID 67 (D): CB 41.787 41.787 44.063 -2.276
RESID 67 (D): H 8.824 8.824 8.717 0.107
RESID 68 (F): N 118.627 118.627 123.427 -4.800
RESID 68 (F): HA 4.024 4.024 4.074 -0.050
RESID 68 (F): CA 63.170 63.170 62.919 0.251
RESID 68 (F): CB 35.601 35.601 37.151 -1.550
RESID 68 (F): H 8.943 8.943 9.030 -0.087
RESID 69 (P): HA 3.876 3.876 4.035 -0.159
RESID 69 (P): C 180.037 180.037 179.197 0.840
RESID 69 (P): CA 66.392 66.392 66.071 0.321
RESID 69 (P): CB 30.374 30.374 30.912 -0.538
RESID 70 (E): N 117.615 117.615 118.870 -1.255
RESID 70 (E): HA 4.108 4.108 4.098 0.010
RESID 70 (E): C 178.773 178.773 178.954 -0.181
RESID 70 (E): CA 58.566 58.566 59.008 -0.441
RESID 70 (E): CB 29.026 29.026 29.234 -0.208
RESID 70 (E): H 7.969 7.969 7.700 0.269
RESID 71 (F): N 123.460 123.460 121.856 1.604
RESID 71 (F): HA 3.974 3.974 4.129 -0.155
RESID 71 (F): C 177.041 177.041 176.681 0.360
RESID 71 (F): CA 61.027 61.027 61.193 -0.166
RESID 71 (F): CB 39.707 39.707 39.470 0.237
RESID 71 (F): H 8.861 8.861 8.347 0.514
RESID 72 (L): N 118.749 118.749 118.946 -0.197
RESID 72 (L): HA 3.368 3.368 3.267 0.101
RESID 72 (L): C 178.949 178.949 178.459 0.490
RESID 72 (L): CA 57.596 57.596 57.710 -0.114
RESID 72 (L): CB 40.742 40.742 41.169 -0.427
RESID 72 (L): H 8.411 8.411 8.237 0.174
RESID 73 (T): N 115.213 115.213 112.890 2.323
RESID 73 (T): HA 3.753 3.753 3.984 -0.231
RESID 73 (T): C 175.955 175.955 176.212 -0.257
RESID 73 (T): CA 66.313 66.313 65.175 1.138
RESID 73 (T): CB 68.075 68.075 68.844 -0.769
RESID 73 (T): H 7.522 7.522 7.450 0.072
RESID 74 (M): N 121.455 121.455 121.003 0.452
RESID 74 (M): HA 3.773 3.773 4.310 -0.537
RESID 74 (M): C 178.098 178.098 178.533 -0.435
RESID 74 (M): CA 58.603 58.603 57.535 1.068
RESID 74 (M): CB 32.905 32.905 31.627 1.278
RESID 74 (M): H 7.783 7.783 7.545 0.238
RESID 75 (M): N 116.557 116.557 120.894 -4.337
RESID 75 (M): HA 3.998 3.998 3.949 0.049
RESID 75 (M): C 178.700 178.700 176.904 1.796
RESID 75 (M): CA 55.472 55.472 56.856 -1.384
RESID 75 (M): CB 30.693 30.693 31.773 -1.080
RESID 75 (M): H 8.077 8.077 8.238 -0.161
RESID 76 (A): N 122.410 122.410 120.534 1.876
RESID 76 (A): HA 4.089 4.089 3.932 0.157
RESID 76 (A): C 179.683 179.683 179.537 0.146
RESID 76 (A): CA 54.376 54.376 54.514 -0.138
RESID 76 (A): CB 17.779 17.779 18.023 -0.244
RESID 76 (A): H 8.303 8.303 7.277 1.026
RESID 77 (R): N 116.451 116.451 116.707 -0.256
RESID 77 (R): HA 4.102 4.102 3.964 0.138
RESID 77 (R): C 177.701 177.701 177.306 0.395
RESID 77 (R): CA 58.042 58.042 58.944 -0.902
RESID 77 (R): CB 30.008 30.008 30.268 -0.260
RESID 77 (R): H 7.622 7.622 7.868 -0.246
RESID 78 (K): N 118.021 118.021 116.484 1.537
RESID 78 (K): HA 4.239 4.239 4.319 -0.080
RESID 78 (K): C 177.525 177.525 178.247 -0.722
RESID 78 (K): CA 56.721 56.721 57.015 -0.294
RESID 78 (K): CB 32.213 32.213 32.746 -0.533
RESID 78 (K): H 7.577 7.577 7.465 0.112
RESID 79 (M): N 118.929 118.929 119.835 -0.906
RESID 79 (M): HA 4.351 4.351 4.305 0.046
RESID 79 (M): C 176.322 176.322 176.635 -0.313
RESID 79 (M): CA 56.345 56.345 56.415 -0.070
RESID 79 (M): CB 32.946 32.946 32.313 0.633
RESID 79 (M): H 7.772 7.772 7.958 -0.186
RESID 80 (K): N 120.686 120.686 118.754 1.932
RESID 80 (K): HA 4.327 4.327 4.271 0.056
RESID 80 (K): C 176.395 176.395 175.912 0.483
RESID 80 (K): CA 56.144 56.144 56.049 0.095
RESID 80 (K): CB 32.808 32.808 30.897 1.911
RESID 80 (K): H 7.955 7.955 8.033 -0.078
RESID 81 (D): N 121.721 121.721 118.689 3.032
RESID 81 (D): HA 4.689 4.689 4.153 0.536
RESID 81 (D): C 176.644 176.644 176.869 -0.225
RESID 81 (D): CA 54.286 54.286 57.793 -3.507
RESID 81 (D): CB 40.793 40.793 39.276 1.517
RESID 81 (D): H 8.341 8.341 8.014 0.327
RESID 82 (T): N 114.594 114.594 110.388 4.206
RESID 82 (T): HA 4.323 4.323 4.357 -0.034
RESID 82 (T): C 174.584 174.584 176.423 -1.839
RESID 82 (T): CA 61.955 61.955 62.876 -0.921
RESID 82 (T): CB 69.586 69.586 70.925 -1.339
RESID 82 (T): H 8.123 8.123 8.016 0.107
RESID 83 (D): N 123.126 123.126 121.459 1.667
RESID 83 (D): HA 4.699 4.699 4.134 0.565
RESID 83 (D): C 176.674 176.674 177.675 -1.001
RESID 83 (D): CA 54.491 54.491 57.146 -2.655
RESID 83 (D): CB 41.040 41.040 39.403 1.637
RESID 83 (D): H 8.439 8.439 8.570 -0.131
RESID 84 (S): N 116.982 116.982 117.229 -0.247
RESID 84 (S): HA 4.458 4.458 4.070 0.388
RESID 84 (S): C 175.393 175.393 176.153 -0.760
RESID 84 (S): CA 58.943 58.943 61.217 -2.274
RESID 84 (S): CB 63.550 63.550 62.825 0.725
RESID 84 (S): H 8.418 8.418 8.173 0.245
RESID 85 (E): N 122.632 122.632 119.861 2.771
RESID 85 (E): HA 4.211 4.211 4.003 0.208
RESID 85 (E): C 177.716 177.716 178.515 -0.799
RESID 85 (E): CA 58.539 58.539 59.199 -0.660
RESID 85 (E): CB 29.227 29.227 28.891 0.336
RESID 85 (E): H 8.504 8.504 8.099 0.405
RESID 86 (E): N 119.077 119.077 119.151 -0.074
RESID 86 (E): HA 4.061 4.061 3.999 0.062
RESID 86 (E): C 178.885 178.885 178.748 0.137
RESID 86 (E): CA 59.365 59.365 58.644 0.722
RESID 86 (E): CB 29.065 29.065 28.854 0.211
RESID 86 (E): H 8.333 8.333 7.874 0.459
RESID 87 (E): N 119.138 119.138 121.533 -2.395
RESID 87 (E): HA 4.146 4.146 4.118 0.028
RESID 87 (E): C 179.823 179.823 179.029 0.794
RESID 87 (E): CA 58.910 58.910 59.085 -0.175
RESID 87 (E): CB 29.266 29.266 29.669 -0.403
RESID 87 (E): H 8.130 8.130 7.831 0.299
RESID 88 (L): N 122.103 122.103 119.048 3.055
RESID 88 (L): HA 4.391 4.391 4.259 0.132
RESID 88 (L): C 178.905 178.905 179.338 -0.433
RESID 88 (L): CA 57.716 57.716 57.520 0.196
RESID 88 (L): CB 41.861 41.861 41.885 -0.023
RESID 88 (L): H 8.152 8.152 7.754 0.398
RESID 89 (R): N 120.092 120.092 120.311 -0.219
RESID 89 (R): HA 4.050 4.050 4.233 -0.183
RESID 89 (R): C 179.507 179.507 178.262 1.245
RESID 89 (R): CA 59.411 59.411 59.959 -0.548
RESID 89 (R): CB 29.460 29.460 30.070 -0.610
RESID 89 (R): H 8.499 8.499 8.698 -0.199
RESID 90 (E): N 119.315 119.315 119.438 -0.123
RESID 90 (E): HA 4.167 4.167 4.152 0.015
RESID 90 (E): C 178.068 178.068 178.375 -0.307
RESID 90 (E): CA 58.590 58.590 59.282 -0.693
RESID 90 (E): CB 28.929 28.929 29.645 -0.716
RESID 90 (E): H 8.040 8.040 7.754 0.286
RESID 91 (A): N 121.794 121.794 122.714 -0.920
RESID 91 (A): HA 4.211 4.211 4.125 0.086
RESID 91 (A): C 179.855 179.855 179.094 0.761
RESID 91 (A): CA 54.726 54.726 55.070 -0.344
RESID 91 (A): CB 17.570 17.570 18.394 -0.824
RESID 91 (A): H 7.996 7.996 8.019 -0.023
RESID 92 (F): N 119.368 119.368 118.195 1.173
RESID 92 (F): HA 3.130 3.130 3.732 -0.602
RESID 92 (F): C 176.454 176.454 176.867 -0.413
RESID 92 (F): CA 61.232 61.232 61.167 0.065
RESID 92 (F): CB 38.927 38.927 38.897 0.030
RESID 92 (F): H 8.360 8.360 8.186 0.174
RESID 93 (R): N 117.178 117.178 118.033 -0.855
RESID 93 (R): HA 3.865 3.865 3.996 -0.131
RESID 93 (R): C 178.421 178.421 177.609 0.812
RESID 93 (R): CA 58.841 58.841 58.813 0.028
RESID 93 (R): CB 29.906 29.906 30.363 -0.457
RESID 93 (R): H 7.895 7.895 7.277 0.618
RESID 94 (V): N 115.719 115.719 118.602 -2.883
RESID 94 (V): HA 3.600 3.600 3.604 -0.004
RESID 94 (V): C 177.334 177.334 177.914 -0.580
RESID 94 (V): CA 65.032 65.032 65.896 -0.864
RESID 94 (V): CB 31.544 31.544 31.797 -0.254
RESID 94 (V): H 7.541 7.541 7.716 -0.175
RESID 95 (E): N 117.921 117.921 117.242 0.679
RESID 95 (E): HA 4.008 4.008 4.019 -0.011
RESID 95 (E): C 176.953 176.953 176.755 0.198
RESID 95 (E): CA 58.256 58.256 58.409 -0.153
RESID 95 (E): CB 28.687 28.687 29.608 -0.921
RESID 95 (E): H 7.011 7.011 7.922 -0.911
RESID 96 (D): N 117.365 117.365 118.629 -1.264
RESID 96 (D): HA 4.450 4.450 4.764 -0.314
RESID 96 (D): C 177.202 177.202 176.726 0.476
RESID 96 (D): CA 51.473 51.473 53.390 -1.917
RESID 96 (D): CB 38.074 38.074 40.456 -2.382
RESID 96 (D): H 7.626 7.626 7.510 0.116
RESID 97 (K): N 124.733 124.733 125.120 -0.387
RESID 97 (K): HA 3.901 3.901 4.045 -0.144
RESID 97 (K): C 178.333 178.333 177.688 0.645
RESID 97 (K): CA 58.605 58.605 57.934 0.671
RESID 97 (K): CB 32.430 32.430 32.486 -0.056
RESID 97 (K): H 7.357 7.357 7.944 -0.587
RESID 98 (D): N 114.048 114.048 114.725 -0.677
RESID 98 (D): HA 4.568 4.568 4.483 0.085
RESID 98 (D): C 177.775 177.775 177.423 0.352
RESID 98 (D): CA 52.657 52.657 54.105 -1.448
RESID 98 (D): CB 39.593 39.593 40.392 -0.799
RESID 98 (D): H 8.352 8.352 7.974 0.378
RESID 99 (G): N 109.454 109.454 109.098 0.356
RESID 99 (G): C 175.082 175.082 174.887 0.195
RESID 99 (G): CA 46.827 46.827 45.662 1.165
RESID 99 (G): H 7.828 7.828 8.191 -0.363
RESID 100 (N): N 119.607 119.607 118.755 0.852
RESID 100 (N): HA 4.635 4.635 4.830 -0.195
RESID 100 (N): C 175.969 175.969 176.415 -0.446
RESID 100 (N): CA 52.483 52.483 52.700 -0.217
RESID 100 (N): CB 37.881 37.881 39.725 -1.844
RESID 100 (N): H 8.334 8.334 8.448 -0.114
RESID 101 (G): N 113.007 113.007 108.125 4.882
RESID 101 (G): C 172.314 172.314 172.542 -0.228
RESID 101 (G): CA 44.682 44.682 45.069 -0.387
RESID 101 (G): H 10.640 10.640 8.142 2.498
RESID 102 (Y): N 115.913 115.913 117.854 -1.941
RESID 102 (Y): HA 5.186 5.186 5.241 -0.055
RESID 102 (Y): C 174.736 174.736 174.778 -0.042
RESID 102 (Y): CA 55.662 55.662 56.385 -0.723
RESID 102 (Y): CB 42.801 42.801 41.436 1.365
RESID 102 (Y): H 7.610 7.610 8.250 -0.640
RESID 103 (I): N 127.698 127.698 123.262 4.436
RESID 103 (I): HA 4.816 4.816 4.510 0.306
RESID 103 (I): C 175.634 175.634 175.052 0.582
RESID 103 (I): CA 60.438 60.438 59.791 0.647
RESID 103 (I): CB 38.919 38.919 40.568 -1.649
RESID 103 (I): H 10.228 10.228 8.250 1.978
RESID 104 (S): N 123.581 123.581 120.888 2.693
RESID 104 (S): HA 4.849 4.849 4.994 -0.145
RESID 104 (S): C 175.191 175.191 175.071 0.120
RESID 104 (S): CA 55.499 55.499 55.064 0.435
RESID 104 (S): CB 66.371 66.371 65.169 1.202
RESID 104 (S): H 8.947 8.947 8.478 0.469
RESID 105 (A): N 122.829 122.829 123.846 -1.017
RESID 105 (A): HA 3.929 3.929 4.067 -0.138
RESID 105 (A): C 179.272 179.272 178.644 0.628
RESID 105 (A): CA 55.660 55.660 55.423 0.237
RESID 105 (A): CB 17.683 17.683 18.622 -0.939
RESID 105 (A): H 9.251 9.251 9.064 0.187
RESID 106 (A): N 118.442 118.442 121.003 -2.561
RESID 106 (A): HA 4.037 4.037 3.981 0.056
RESID 106 (A): C 181.180 181.180 179.276 1.904
RESID 106 (A): CA 54.841 54.841 54.872 -0.031
RESID 106 (A): CB 18.043 18.043 18.100 -0.057
RESID 106 (A): H 8.209 8.209 7.876 0.333
RESID 107 (E): N 118.406 118.406 118.409 -0.003
RESID 107 (E): HA 3.992 3.992 3.971 0.021
RESID 107 (E): C 179.272 179.272 179.084 0.188
RESID 107 (E): CA 59.141 59.141 59.105 0.036
RESID 107 (E): CB 28.756 28.756 29.149 -0.393
RESID 107 (E): H 7.752 7.752 7.988 -0.236
RESID 108 (L): N 122.413 122.413 119.899 2.514
RESID 108 (L): HA 4.072 4.072 4.007 0.065
RESID 108 (L): C 178.553 178.553 178.828 -0.275
RESID 108 (L): CA 57.292 57.292 57.893 -0.601
RESID 108 (L): CB 41.443 41.443 41.648 -0.205
RESID 108 (L): H 8.793 8.793 7.987 0.806
RESID 109 (R): N 118.074 118.074 118.711 -0.637
RESID 109 (R): HA 3.857 3.857 3.918 -0.061
RESID 109 (R): C 179.140 179.140 178.898 0.242
RESID 109 (R): CA 59.786 59.786 59.871 -0.085
RESID 109 (R): CB 29.824 29.824 30.086 -0.262
RESID 109 (R): H 8.421 8.421 7.909 0.512
RESID 110 (I): N 120.191 120.191 119.850 0.341
RESID 110 (I): HA 3.787 3.787 3.895 -0.108
RESID 110 (I): C 177.804 177.804 177.248 0.556
RESID 110 (I): CA 64.553 64.553 64.169 0.384
RESID 110 (I): CB 38.058 38.058 38.434 -0.376
RESID 110 (I): H 7.401 7.401 7.633 -0.232
RESID 111 (V): N 120.330 120.330 121.622 -1.292
RESID 111 (V): HA 3.763 3.763 4.098 -0.335
RESID 111 (V): C 178.802 178.802 177.659 1.143
RESID 111 (V): CA 65.690 65.690 64.871 0.819
RESID 111 (V): CB 31.592 31.592 31.773 -0.181
RESID 111 (V): H 7.907 7.907 7.572 0.335
RESID 112 (M): N 116.794 116.794 116.363 0.431
RESID 112 (M): HA 4.396 4.396 4.336 0.060
RESID 112 (M): C 178.890 178.890 177.603 1.287
RESID 112 (M): CA 56.719 56.719 56.588 0.131
RESID 112 (M): CB 30.384 30.384 31.058 -0.674
RESID 112 (M): H 8.355 8.355 8.386 -0.031
RESID 113 (T): N 117.282 117.282 114.310 2.972
RESID 113 (T): HA 4.187 4.187 4.079 0.108
RESID 113 (T): C 178.112 178.112 176.291 1.821
RESID 113 (T): CA 65.902 65.902 65.435 0.467
RESID 113 (T): CB 68.642 68.642 68.867 -0.225
RESID 113 (T): H 8.314 8.314 7.574 0.740
RESID 114 (N): N 122.220 122.220 119.917 2.303
RESID 114 (N): HA 4.592 4.592 4.566 0.026
RESID 114 (N): C 176.644 176.644 176.953 -0.309
RESID 114 (N): CA 55.154 55.154 55.122 0.032
RESID 114 (N): CB 37.596 37.596 38.519 -0.923
RESID 114 (N): H 8.483 8.483 7.600 0.883
RESID 115 (R): N 117.970 117.970 118.747 -0.777
RESID 115 (R): HA 4.429 4.429 4.429 0.000
RESID 115 (R): C 176.366 176.366 177.144 -0.778
RESID 115 (R): CA 56.399 56.399 56.018 0.381
RESID 115 (R): CB 30.500 30.500 29.756 0.744
RESID 115 (R): H 7.776 7.776 8.109 -0.333
RESID 116 (G): N 107.547 107.547 105.489 2.058
RESID 116 (G): C 174.384 174.384 174.229 0.155
RESID 116 (G): CA 45.207 45.207 45.690 -0.483
RESID 116 (G): H 7.968 7.968 7.618 0.350
RESID 117 (E): N 119.975 119.975 121.492 -1.517
RESID 117 (E): HA 4.406 4.406 4.454 -0.048
RESID 117 (E): C 175.558 175.558 175.304 0.254
RESID 117 (E): CA 55.177 55.177 54.876 0.301
RESID 117 (E): CB 30.400 30.400 28.854 1.546
RESID 117 (E): H 7.934 7.934 8.281 -0.347
RESID 118 (K): N 124.035 124.035 124.537 -0.502
RESID 118 (K): HA 4.404 4.404 4.348 0.056
RESID 118 (K): C 175.441 175.441 175.913 -0.472
RESID 118 (K): CA 55.267 55.267 55.935 -0.668
RESID 118 (K): CB 31.850 31.850 33.100 -1.250
RESID 118 (K): H 8.626 8.626 8.231 0.395
RESID 119 (L): N 124.745 124.745 126.574 -1.829
RESID 119 (L): HA 4.770 4.770 4.651 0.119
RESID 119 (L): C 178.127 178.127 176.286 1.841
RESID 119 (L): CA 53.839 53.839 53.652 0.187
RESID 119 (L): CB 44.323 44.323 42.508 1.815
RESID 119 (L): H 8.140 8.140 8.295 -0.155
RESID 120 (T): N 114.555 114.555 109.533 5.022
RESID 120 (T): HA 4.477 4.477 4.303 0.174
RESID 120 (T): C 175.514 175.514 175.463 0.051
RESID 120 (T): CA 60.613 60.613 61.575 -0.962
RESID 120 (T): CB 70.902 70.902 69.945 0.957
RESID 120 (T): H 9.220 9.220 8.027 1.193
RESID 121 (D): N 121.128 121.128 122.572 -1.444
RESID 121 (D): HA 4.228 4.228 4.330 -0.102
RESID 121 (D): C 178.655 178.655 177.865 0.790
RESID 121 (D): CA 57.752 57.752 57.433 0.319
RESID 121 (D): CB 39.315 39.315 40.724 -1.409
RESID 121 (D): H 8.921 8.921 8.818 0.103
RESID 122 (E): N 119.266 119.266 120.053 -0.787
RESID 122 (E): HA 4.119 4.119 4.076 0.043
RESID 122 (E): C 179.184 179.184 178.239 0.945
RESID 122 (E): CA 59.772 59.772 58.942 0.830
RESID 122 (E): CB 28.866 28.866 29.802 -0.936
RESID 122 (E): H 8.712 8.712 8.304 0.408
RESID 123 (E): N 120.455 120.455 118.987 1.468
RESID 123 (E): HA 4.023 4.023 4.105 -0.082
RESID 123 (E): C 180.123 180.123 179.417 0.706
RESID 123 (E): CA 59.090 59.090 58.822 0.268
RESID 123 (E): CB 30.213 30.213 29.266 0.947
RESID 123 (E): H 7.763 7.763 8.031 -0.268
RESID 124 (V): N 121.726 121.726 116.304 5.422
RESID 124 (V): HA 3.607 3.607 3.956 -0.349
RESID 124 (V): C 177.337 177.337 177.553 -0.216
RESID 124 (V): CA 66.732 66.732 66.198 0.534
RESID 124 (V): CB 31.042 31.042 31.026 0.016
RESID 124 (V): H 8.119 8.119 7.918 0.201
RESID 125 (D): N 119.880 119.880 120.320 -0.440
RESID 125 (D): HA 4.351 4.351 4.472 -0.121
RESID 125 (D): C 179.323 179.323 178.047 1.276
RESID 125 (D): CA 57.375 57.375 56.948 0.427
RESID 125 (D): CB 40.112 40.112 40.742 -0.630
RESID 125 (D): H 8.051 8.051 7.850 0.201
RESID 126 (E): N 119.798 119.798 119.524 0.274
RESID 126 (E): HA 4.021 4.021 4.181 -0.160
RESID 126 (E): C 177.966 177.966 178.858 -0.892
RESID 126 (E): CA 58.973 58.973 58.499 0.474
RESID 126 (E): CB 29.084 29.084 29.188 -0.103
RESID 126 (E): H 8.047 8.047 8.169 -0.122
RESID 127 (M): N 119.443 119.443 118.815 0.628
RESID 127 (M): HA 4.137 4.137 4.264 -0.127
RESID 127 (M): C 179.859 179.859 178.770 1.089
RESID 127 (M): CA 59.137 59.137 57.322 1.815
RESID 127 (M): CB 32.239 32.239 31.646 0.593
RESID 127 (M): H 7.795 7.795 7.551 0.244
RESID 128 (I): N 120.667 120.667 118.900 1.767
RESID 128 (I): HA 3.521 3.521 3.739 -0.218
RESID 128 (I): C 177.657 177.657 178.294 -0.637
RESID 128 (I): CA 63.812 63.812 64.297 -0.485
RESID 128 (I): CB 35.987 35.987 36.445 -0.458
RESID 128 (I): H 8.158 8.158 7.857 0.301
RESID 129 (R): N 119.725 119.725 117.351 2.374
RESID 129 (R): HA 4.069 4.069 4.179 -0.110
RESID 129 (R): C 178.920 178.920 177.888 1.032
RESID 129 (R): CA 59.615 59.615 58.374 1.241
RESID 129 (R): CB 29.882 29.882 30.318 -0.436
RESID 129 (R): H 8.270 8.270 7.508 0.762
RESID 130 (E): N 115.236 115.236 118.511 -3.275
RESID 130 (E): HA 4.094 4.094 4.123 -0.029
RESID 130 (E): C 177.349 177.349 177.607 -0.258
RESID 130 (E): CA 57.900 57.900 58.849 -0.949
RESID 130 (E): CB 29.823 29.823 29.525 0.298
RESID 130 (E): H 7.953 7.953 7.944 0.009
RESID 131 (T): N 112.585 112.585 111.588 0.997
RESID 131 (T): HA 4.239 4.239 4.301 -0.062
RESID 131 (T): C 174.149 174.149 173.753 0.396
RESID 131 (T): CA 62.887 62.887 63.884 -0.997
RESID 131 (T): CB 69.337 69.337 69.933 -0.596
RESID 131 (T): H 7.465 7.465 7.567 -0.102
RESID 132 (D): N 121.237 121.237 120.620 0.617
RESID 132 (D): HA 4.478 4.478 4.749 -0.271
RESID 132 (D): C 175.777 175.777 176.685 -0.908
RESID 132 (D): CA 53.954 53.954 53.409 0.545
RESID 132 (D): CB 40.440 40.440 42.353 -1.913
RESID 132 (D): H 8.070 8.070 7.909 0.161
RESID 133 (I): N 127.244 127.244 124.053 3.191
RESID 133 (I): HA 3.976 3.976 4.069 -0.093
RESID 133 (I): C 177.628 177.628 176.507 1.121
RESID 133 (I): CA 62.866 62.866 61.409 1.457
RESID 133 (I): CB 38.478 38.478 38.271 0.207
RESID 133 (I): H 8.345 8.345 8.495 -0.150
RESID 134 (D): N 116.893 116.893 118.915 -2.022
RESID 134 (D): HA 4.533 4.533 4.564 -0.031
RESID 134 (D): C 178.259 178.259 177.333 0.926
RESID 134 (D): CA 53.543 53.543 54.506 -0.963
RESID 134 (D): CB 39.838 39.838 40.762 -0.924
RESID 134 (D): H 8.297 8.297 8.043 0.254
RESID 135 (G): N 108.287 108.287 108.383 -0.096
RESID 135 (G): C 175.250 175.250 175.306 -0.056
RESID 135 (G): CA 47.097 47.097 45.877 1.220
RESID 135 (G): H 7.623 7.623 8.063 -0.440
RESID 136 (D): N 120.541 120.541 120.364 0.177
RESID 136 (D): HA 4.480 4.480 4.564 -0.084
RESID 136 (D): C 177.584 177.584 177.855 -0.271
RESID 136 (D): CA 53.375 53.375 53.387 -0.012
RESID 136 (D): CB 39.893 39.893 40.986 -1.093
RESID 136 (D): H 8.290 8.290 8.277 0.013
RESID 137 (G): N 112.490 112.490 109.129 3.361
RESID 137 (G): C 172.828 172.828 173.380 -0.552
RESID 137 (G): CA 45.470 45.470 45.396 0.074
RESID 137 (G): H 10.224 10.224 8.085 2.139
RESID 138 (Q): N 115.266 115.266 117.170 -1.904
RESID 138 (Q): HA 4.869 4.869 5.249 -0.380
RESID 138 (Q): C 174.677 174.677 174.981 -0.304
RESID 138 (Q): CA 52.786 52.786 53.986 -1.200
RESID 138 (Q): CB 31.743 31.743 33.487 -1.744
RESID 138 (Q): H 7.992 7.992 8.339 -0.347
RESID 139 (V): N 125.667 125.667 123.962 1.705
RESID 139 (V): HA 5.112 5.112 4.533 0.579
RESID 139 (V): C 175.763 175.763 175.373 0.390
RESID 139 (V): CA 61.679 61.679 61.240 0.439
RESID 139 (V): CB 33.532 33.532 32.452 1.080
RESID 139 (V): H 9.227 9.227 8.720 0.507
RESID 140 (N): N 128.431 128.431 124.779 3.652
RESID 140 (N): HA 5.274 5.274 5.370 -0.096
RESID 140 (N): C 175.079 175.079 176.361 -1.282
RESID 140 (N): CA 50.666 50.666 50.208 0.458
RESID 140 (N): CB 38.227 38.227 41.301 -3.074
RESID 140 (N): H 9.360 9.360 8.619 0.741
RESID 141 (Y): N 119.146 119.146 121.001 -1.855
RESID 141 (Y): HA 3.386 3.386 3.786 -0.400
RESID 141 (Y): C 176.092 176.092 177.741 -1.649
RESID 141 (Y): CA 62.058 62.058 62.430 -0.372
RESID 141 (Y): CB 37.359 37.359 37.908 -0.549
RESID 141 (Y): H 8.451 8.451 8.723 -0.272
RESID 142 (E): N 118.431 118.431 120.107 -1.676
RESID 142 (E): HA 3.682 3.682 3.965 -0.283
RESID 142 (E): C 180.226 180.226 178.234 1.992
RESID 142 (E): CA 60.083 60.083 59.891 0.192
RESID 142 (E): CB 28.546 28.546 29.053 -0.507
RESID 142 (E): H 8.097 8.097 8.765 -0.668
RESID 143 (E): N 120.068 120.068 119.418 0.650
RESID 143 (E): HA 3.990 3.990 4.149 -0.159
RESID 143 (E): C 179.060 179.060 179.046 0.014
RESID 143 (E): CA 58.574 58.574 59.227 -0.653
RESID 143 (E): CB 29.182 29.182 29.753 -0.572
RESID 143 (E): H 8.667 8.667 7.876 0.791
RESID 144 (F): N 123.392 123.392 122.209 1.183
RESID 144 (F): HA 3.967 3.967 4.238 -0.271
RESID 144 (F): C 176.982 176.982 177.691 -0.709
RESID 144 (F): CA 61.446 61.446 61.382 0.064
RESID 144 (F): CB 39.695 39.695 39.306 0.389
RESID 144 (F): H 8.731 8.731 8.875 -0.144
RESID 145 (V): N 119.201 119.201 117.584 1.617
RESID 145 (V): HA 3.193 3.193 3.614 -0.421
RESID 145 (V): C 179.228 179.228 177.901 1.327
RESID 145 (V): CA 66.662 66.662 66.303 0.359
RESID 145 (V): CB 31.284 31.284 31.387 -0.103
RESID 145 (V): H 8.671 8.671 7.933 0.738
RESID 146 (Q): N 119.252 119.252 118.167 1.085
RESID 146 (Q): HA 3.916 3.916 3.979 -0.063
RESID 146 (Q): C 177.825 177.825 178.449 -0.624
RESID 146 (Q): CA 58.567 58.567 58.858 -0.291
RESID 146 (Q): CB 27.820 27.820 28.080 -0.260
RESID 146 (Q): H 7.767 7.767 7.892 -0.125
RESID 147 (R): N 118.529 118.529 119.192 -0.663
RESID 147 (R): HA 4.172 4.172 4.017 0.155
RESID 147 (R): C 178.112 178.112 178.160 -0.048
RESID 147 (R): CA 57.509 57.509 58.974 -1.465
RESID 147 (R): CB 30.114 30.114 30.054 0.060
RESID 147 (R): H 7.628 7.628 7.561 0.067
RESID 148 (M): N 115.755 115.755 116.337 -0.582
RESID 148 (M): HA 4.304 4.304 4.232 0.072
RESID 148 (M): C 177.628 177.628 178.828 -1.200
RESID 148 (M): CA 55.489 55.489 57.182 -1.693
RESID 148 (M): CB 31.773 31.773 31.640 0.133
RESID 148 (M): H 8.003 8.003 7.542 0.461
RESID 149 (T): N 110.062 110.062 113.960 -3.898
RESID 149 (T): HA 4.349 4.349 4.224 0.125
RESID 149 (T): C 174.149 174.149 174.493 -0.344
RESID 149 (T): CA 61.775 61.775 64.587 -2.812
RESID 149 (T): CB 69.780 69.780 69.469 0.311
RESID 149 (T): H 7.682 7.682 7.913 -0.231
RESID 150 (A): N 126.503 126.503 122.709 3.794
RESID 150 (A): HA 4.330 4.330 4.399 -0.069
RESID 150 (A): CA 52.535 52.535 51.749 0.786
RESID 150 (A): CB 18.734 18.734 20.295 -1.561
RESID 150 (A): H 7.651 7.651 7.120 0.531
N HA C CA CB H
RESID 3 (M): 4.855 0.454 -0.814 -2.272 2.326 0.400
RESID 4 (A): 1.799 0.210 -0.620 -0.922 0.111 0.256
RESID 5 (D): -0.188 -0.043 -0.586 -0.715 -0.840 0.445
RESID 6 (Q): -0.373 0.073 0.339 0.306 1.756 0.338
RESID 7 (L): 0.031 -0.068 0.752 -0.096 -0.718 0.348
RESID 8 (T): 2.770 -0.243 0.338 0.589 0.094 0.782
RESID 9 (E): -0.392 -0.060 1.071 0.416 -0.683 0.024
RESID 10 (E): 0.025 0.088 -0.039 0.446 -0.551 0.912
RESID 11 (Q): 2.114 -0.612 -0.699 -0.012 0.176 0.017
RESID 12 (I): -1.270 -0.313 -0.050 1.155 -0.038 0.213
RESID 13 (A): -0.841 0.198 1.552 -0.379 -0.711 0.082
RESID 14 (E): 1.100 0.134 1.457 0.344 -0.237 0.000
RESID 15 (F): -0.380 0.392 0.427 -2.325 -1.676 0.370
RESID 16 (K): 3.246 0.002 0.324 -0.201 -0.346 0.935
RESID 17 (E): 1.030 -0.057 0.398 0.355 -0.335 0.006
RESID 18 (A): 0.204 0.104 -0.713 -0.243 -0.696 -0.263
RESID 19 (F): 0.432 -0.444 0.091 0.981 0.017 0.837
RESID 20 (S): -2.796 -0.168 -1.196 -0.535 -0.916 -0.384
RESID 21 (L): 3.222 -0.257 -0.438 -0.244 -0.501 -0.111
RESID 22 (F): -3.882 -0.008 0.770 -0.899 0.999 -0.342
RESID 23 (D): -1.002 -0.377 0.175 -0.918 -1.479 0.089
RESID 24 (K): -1.133 -0.038 0.566 -0.417 0.062 -0.268
RESID 25 (D): -2.990 0.129 0.307 -1.480 -0.731 0.168
RESID 26 (G): 0.183 ----- -0.067 0.765 ----- 0.090
RESID 27 (D): 0.615 -0.121 -0.336 0.115 -1.069 -0.083
RESID 28 (G): 3.564 ----- -0.087 -0.204 ----- 2.213
RESID 29 (T): 2.677 0.068 -0.629 -0.606 0.288 -0.249
RESID 30 (I): 0.052 0.479 -0.644 -0.380 1.783 0.924
RESID 31 (T): -3.234 0.221 0.265 -1.870 1.818 -0.502
RESID 32 (T): -0.218 -0.196 0.697 -0.358 -0.897 0.202
RESID 33 (K): -0.723 0.083 1.389 -0.593 0.061 -0.141
RESID 34 (E): 2.439 -0.080 -0.165 0.369 -0.228 0.216
RESID 35 (L): -0.646 -0.139 -0.071 -0.518 0.584 0.156
RESID 36 (G): 23.123 ----- -0.830 0.542 ----- 0.273
RESID 37 (T): -0.655 -0.033 0.870 -0.800 -0.354 0.477
RESID 38 (V): 0.971 0.044 1.588 0.175 0.120 0.295
RESID 39 (M): 1.050 -0.029 0.681 1.825 -0.185 0.296
RESID 40 (R): -0.863 0.572 2.072 -0.106 -1.150 0.762
RESID 41 (S): 2.959 0.118 -0.558 0.642 -0.534 0.303
RESID 42 (L): 0.360 0.140 0.462 -0.637 -0.256 -0.029
RESID 43 (G): -0.540 ----- 0.616 0.456 ----- 0.384
RESID 44 (Q): 0.445 -0.030 -0.095 0.401 -2.086 0.049
RESID 45 (N): -3.043 0.159 ----- 0.769 0.135 0.043
RESID 46 (P): ----- -0.094 1.351 -0.230 -1.089 -----
RESID 47 (T): -3.133 -0.020 -0.793 0.717 0.072 0.570
RESID 48 (E): -4.950 0.053 0.476 -0.065 -0.841 -0.109
RESID 49 (A): -0.563 0.057 0.918 -0.105 -0.334 0.512
RESID 50 (E): -0.981 -0.035 1.170 -0.369 -0.303 0.078
RESID 51 (L): 1.560 -0.031 -1.172 0.931 1.432 0.639
RESID 52 (Q): -0.284 -0.148 0.862 -0.363 -0.138 -0.035
RESID 53 (D): -0.075 -0.026 0.569 0.239 -0.858 0.502
RESID 54 (M): 1.869 -0.148 0.586 0.207 0.395 0.400
RESID 55 (I): -1.829 -0.267 0.325 0.240 -1.322 0.331
RESID 56 (N): -0.978 0.003 -0.186 -0.356 -0.368 0.269
RESID 57 (E): -1.479 -0.235 -0.378 0.969 0.194 -0.195
RESID 58 (V): -10.145 0.501 -0.615 -2.987 0.083 -0.102
RESID 59 (D): 0.989 -0.042 -0.239 -1.069 -1.303 -0.222
RESID 60 (A): -21.057 0.154 0.161 -0.304 -0.082 0.470
RESID 61 (D): -2.798 0.094 0.030 -1.445 -1.290 0.067
RESID 62 (G): -0.641 ----- -0.424 1.081 ----- -0.569
RESID 63 (N): -0.671 -0.071 0.203 -0.512 -2.113 -0.519
RESID 64 (G): 3.647 ----- -0.084 0.207 ----- 2.338
RESID 65 (T): -4.729 0.102 0.114 -2.107 -0.639 -0.450
RESID 66 (I): -0.042 0.787 0.546 -1.411 0.052 0.508
RESID 67 (D): 1.637 0.211 -0.275 0.135 -2.276 0.107
RESID 68 (F): -4.800 -0.050 ----- 0.251 -1.550 -0.087
RESID 69 (P): ----- -0.159 0.840 0.321 -0.538 -----
RESID 70 (E): -1.255 0.010 -0.181 -0.441 -0.208 0.269
RESID 71 (F): 1.604 -0.155 0.360 -0.166 0.237 0.514
RESID 72 (L): -0.197 0.101 0.490 -0.114 -0.427 0.174
RESID 73 (T): 2.323 -0.231 -0.257 1.138 -0.769 0.072
RESID 74 (M): 0.452 -0.537 -0.435 1.068 1.278 0.238
RESID 75 (M): -4.337 0.049 1.796 -1.384 -1.080 -0.161
RESID 76 (A): 1.876 0.157 0.146 -0.138 -0.244 1.026
RESID 77 (R): -0.256 0.138 0.395 -0.902 -0.260 -0.246
RESID 78 (K): 1.537 -0.080 -0.722 -0.294 -0.533 0.112
RESID 79 (M): -0.906 0.046 -0.313 -0.070 0.633 -0.186
RESID 80 (K): 1.932 0.056 0.483 0.095 1.911 -0.078
RESID 81 (D): 3.032 0.536 -0.225 -3.507 1.517 0.327
RESID 82 (T): 4.206 -0.034 -1.839 -0.921 -1.339 0.107
RESID 83 (D): 1.667 0.565 -1.001 -2.655 1.637 -0.131
RESID 84 (S): -0.247 0.388 -0.760 -2.274 0.725 0.245
RESID 85 (E): 2.771 0.208 -0.799 -0.660 0.336 0.405
RESID 86 (E): -0.074 0.062 0.137 0.722 0.211 0.459
RESID 87 (E): -2.395 0.028 0.794 -0.175 -0.403 0.299
RESID 88 (L): 3.055 0.132 -0.433 0.196 -0.023 0.398
RESID 89 (R): -0.219 -0.183 1.245 -0.548 -0.610 -0.199
RESID 90 (E): -0.123 0.015 -0.307 -0.693 -0.716 0.286
RESID 91 (A): -0.920 0.086 0.761 -0.344 -0.824 -0.023
RESID 92 (F): 1.173 -0.602 -0.413 0.065 0.030 0.174
RESID 93 (R): -0.855 -0.131 0.812 0.028 -0.457 0.618
RESID 94 (V): -2.883 -0.004 -0.580 -0.864 -0.254 -0.175
RESID 95 (E): 0.679 -0.011 0.198 -0.153 -0.921 -0.911
RESID 96 (D): -1.264 -0.314 0.476 -1.917 -2.382 0.116
RESID 97 (K): -0.387 -0.144 0.645 0.671 -0.056 -0.587
RESID 98 (D): -0.677 0.085 0.352 -1.448 -0.799 0.378
RESID 99 (G): 0.356 ----- 0.195 1.165 ----- -0.363
RESID 100 (N): 0.852 -0.195 -0.446 -0.217 -1.844 -0.114
RESID 101 (G): 4.882 ----- -0.228 -0.387 ----- 2.498
RESID 102 (Y): -1.941 -0.055 -0.042 -0.723 1.365 -0.640
RESID 103 (I): 4.436 0.306 0.582 0.647 -1.649 1.978
RESID 104 (S): 2.693 -0.145 0.120 0.435 1.202 0.469
RESID 105 (A): -1.017 -0.138 0.628 0.237 -0.939 0.187
RESID 106 (A): -2.561 0.056 1.904 -0.031 -0.057 0.333
RESID 107 (E): -0.003 0.021 0.188 0.036 -0.393 -0.236
RESID 108 (L): 2.514 0.065 -0.275 -0.601 -0.205 0.806
RESID 109 (R): -0.637 -0.061 0.242 -0.085 -0.262 0.512
RESID 110 (I): 0.341 -0.108 0.556 0.384 -0.376 -0.232
RESID 111 (V): -1.292 -0.335 1.143 0.819 -0.181 0.335
RESID 112 (M): 0.431 0.060 1.287 0.131 -0.674 -0.031
RESID 113 (T): 2.972 0.108 1.821 0.467 -0.225 0.740
RESID 114 (N): 2.303 0.026 -0.309 0.032 -0.923 0.883
RESID 115 (R): -0.777 0.000 -0.778 0.381 0.744 -0.333
RESID 116 (G): 2.058 ----- 0.155 -0.483 ----- 0.350
RESID 117 (E): -1.517 -0.048 0.254 0.301 1.546 -0.347
RESID 118 (K): -0.502 0.056 -0.472 -0.668 -1.250 0.395
RESID 119 (L): -1.829 0.119 1.841 0.187 1.815 -0.155
RESID 120 (T): 5.022 0.174 0.051 -0.962 0.957 1.193
RESID 121 (D): -1.444 -0.102 0.790 0.319 -1.409 0.103
RESID 122 (E): -0.787 0.043 0.945 0.830 -0.936 0.408
RESID 123 (E): 1.468 -0.082 0.706 0.268 0.947 -0.268
RESID 124 (V): 5.422 -0.349 -0.216 0.534 0.016 0.201
RESID 125 (D): -0.440 -0.121 1.276 0.427 -0.630 0.201
RESID 126 (E): 0.274 -0.160 -0.892 0.474 -0.103 -0.122
RESID 127 (M): 0.628 -0.127 1.089 1.815 0.593 0.244
RESID 128 (I): 1.767 -0.218 -0.637 -0.485 -0.458 0.301
RESID 129 (R): 2.374 -0.110 1.032 1.241 -0.436 0.762
RESID 130 (E): -3.275 -0.029 -0.258 -0.949 0.298 0.009
RESID 131 (T): 0.997 -0.062 0.396 -0.997 -0.596 -0.102
RESID 132 (D): 0.617 -0.271 -0.908 0.545 -1.913 0.161
RESID 133 (I): 3.191 -0.093 1.121 1.457 0.207 -0.150
RESID 134 (D): -2.022 -0.031 0.926 -0.963 -0.924 0.254
RESID 135 (G): -0.096 ----- -0.056 1.220 ----- -0.440
RESID 136 (D): 0.177 -0.084 -0.271 -0.012 -1.093 0.013
RESID 137 (G): 3.361 ----- -0.552 0.074 ----- 2.139
RESID 138 (Q): -1.904 -0.380 -0.304 -1.200 -1.744 -0.347
RESID 139 (V): 1.705 0.579 0.390 0.439 1.080 0.507
RESID 140 (N): 3.652 -0.096 -1.282 0.458 -3.074 0.741
RESID 141 (Y): -1.855 -0.400 -1.649 -0.372 -0.549 -0.272
RESID 142 (E): -1.676 -0.283 1.992 0.192 -0.507 -0.668
RESID 143 (E): 0.650 -0.159 0.014 -0.653 -0.572 0.791
RESID 144 (F): 1.183 -0.271 -0.709 0.064 0.389 -0.144
RESID 145 (V): 1.617 -0.421 1.327 0.359 -0.103 0.738
RESID 146 (Q): 1.085 -0.063 -0.624 -0.291 -0.260 -0.125
RESID 147 (R): -0.663 0.155 -0.048 -1.465 0.060 0.067
RESID 148 (M): -0.582 0.072 -1.200 -1.693 0.133 0.461
RESID 149 (T): -3.898 0.125 -0.344 -2.812 0.311 -0.231
RESID 150 (A): 3.794 -0.069 ----- 0.786 -1.561 0.531
DATA CS_STAT_INFO N RMS: 3.442 ppm Count: 146 Average Difference: -0.178 +/- 3.449 ppm
DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 160 Average Difference: -0.025 +/- 0.250 ppm
DATA CS_STAT_INFO C RMS: 0.785 ppm Count: 146 Average Difference: -0.160 +/- 0.771 ppm
DATA CS_STAT_INFO CA RMS: 0.935 ppm Count: 149 Average Difference: 0.190 +/- 0.918 ppm
DATA CS_STAT_INFO CB RMS: 0.977 ppm Count: 138 Average Difference: 0.271 +/- 0.942 ppm
DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 147 Average Difference: -0.222 +/- 0.537 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.421 4.421 3.879 0.542
RESID 2 (L): C 177.129 177.129 177.727 -0.598
RESID 2 (L): CA 55.122 55.122 55.179 -0.057
RESID 2 (L): CB 42.453 42.453 41.474 0.979
RESID 2 (L): H 8.641 8.641 7.930 0.711
RESID 3 (M): N 120.143 120.143 113.875 6.268
RESID 3 (M): HA 4.451 4.451 3.923 0.528
RESID 3 (M): C 176.835 176.835 176.235 0.600
RESID 3 (M): CA 55.160 55.160 57.613 -2.453
RESID 3 (M): CB 32.584 32.584 30.932 1.652
RESID 3 (M): H 8.396 8.396 8.479 -0.083
RESID 4 (A): N 123.344 123.344 122.938 0.406
RESID 4 (A): HA 4.060 4.060 3.965 0.095
RESID 4 (A): C 177.922 177.922 178.587 -0.665
RESID 4 (A): CA 53.550 53.550 54.274 -0.724
RESID 4 (A): CB 18.556 18.556 18.696 -0.140
RESID 4 (A): H 8.396 8.396 8.202 0.194
RESID 5 (D): N 116.052 116.052 118.894 -2.842
RESID 5 (D): HA 4.509 4.509 4.605 -0.096
RESID 5 (D): C 176.366 176.366 177.662 -1.296
RESID 5 (D): CA 54.623 54.623 56.781 -2.158
RESID 5 (D): CB 40.263 40.263 40.952 -0.689
RESID 5 (D): H 8.114 8.114 7.673 0.441
RESID 6 (Q): N 117.717 117.717 118.556 -0.839
RESID 6 (Q): HA 4.377 4.377 4.350 0.027
RESID 6 (Q): C 175.842 175.842 175.655 0.187
RESID 6 (Q): CA 55.311 55.311 55.518 -0.207
RESID 6 (Q): CB 29.590 29.590 27.732 1.858
RESID 6 (Q): H 7.935 7.935 8.292 -0.357
RESID 7 (L): N 121.086 121.086 120.076 1.010
RESID 7 (L): HA 4.676 4.676 4.506 0.170
RESID 7 (L): C 177.496 177.496 177.072 0.424
RESID 7 (L): CA 54.065 54.065 54.237 -0.172
RESID 7 (L): CB 43.268 43.268 42.623 0.645
RESID 7 (L): H 7.713 7.713 7.286 0.427
RESID 8 (T): N 112.688 112.688 114.405 -1.717
RESID 8 (T): HA 4.475 4.475 4.497 -0.022
RESID 8 (T): C 175.511 175.511 175.728 -0.217
RESID 8 (T): CA 60.256 60.256 61.005 -0.749
RESID 8 (T): CB 71.019 71.019 70.321 0.698
RESID 8 (T): H 8.800 8.800 8.080 0.720
RESID 9 (E): N 120.380 120.380 124.883 -4.503
RESID 9 (E): HA 3.980 3.980 4.164 -0.184
RESID 9 (E): C 179.492 179.492 178.349 1.143
RESID 9 (E): CA 59.926 59.926 59.539 0.387
RESID 9 (E): CB 28.925 28.925 29.564 -0.638
RESID 9 (E): H 9.040 9.040 9.009 0.031
RESID 10 (E): N 119.361 119.361 119.787 -0.426
RESID 10 (E): HA 4.074 4.074 4.033 0.041
RESID 10 (E): C 179.185 179.185 179.153 0.032
RESID 10 (E): CA 59.767 59.767 59.158 0.609
RESID 10 (E): CB 28.796 28.796 29.373 -0.578
RESID 10 (E): H 8.729 8.729 7.776 0.953
RESID 11 (Q): N 120.302 120.302 118.321 1.981
RESID 11 (Q): HA 3.868 3.868 3.922 -0.054
RESID 11 (Q): C 178.318 178.318 178.350 -0.032
RESID 11 (Q): CA 58.384 58.384 57.903 0.481
RESID 11 (Q): CB 28.885 28.885 28.982 -0.097
RESID 11 (Q): H 7.747 7.747 7.639 0.108
RESID 12 (I): N 119.533 119.533 120.686 -1.153
RESID 12 (I): HA 3.718 3.718 4.013 -0.295
RESID 12 (I): C 177.731 177.731 177.639 0.092
RESID 12 (I): CA 65.959 65.959 64.998 0.962
RESID 12 (I): CB 37.511 37.511 37.944 -0.433
RESID 12 (I): H 8.456 8.456 7.855 0.601
RESID 13 (A): N 121.161 121.161 121.690 -0.529
RESID 13 (A): HA 4.139 4.139 4.011 0.128
RESID 13 (A): C 181.019 181.019 179.249 1.770
RESID 13 (A): CA 55.123 55.123 55.535 -0.412
RESID 13 (A): CB 17.504 17.504 17.860 -0.356
RESID 13 (A): H 8.018 8.018 8.087 -0.069
RESID 14 (E): N 119.619 119.619 118.867 0.752
RESID 14 (E): HA 4.164 4.164 4.079 0.085
RESID 14 (E): C 180.534 180.534 178.948 1.586
RESID 14 (E): CA 59.124 59.124 58.995 0.130
RESID 14 (E): CB 28.853 28.853 29.418 -0.565
RESID 14 (E): H 7.792 7.792 7.729 0.063
RESID 15 (F): N 120.089 120.089 118.224 1.865
RESID 15 (F): HA 5.064 5.064 4.798 0.266
RESID 15 (F): C 178.700 178.700 178.367 0.333
RESID 15 (F): CA 58.857 58.857 58.956 -0.099
RESID 15 (F): CB 37.476 37.476 38.698 -1.222
RESID 15 (F): H 8.587 8.587 7.906 0.681
RESID 16 (K): N 123.715 123.715 120.887 2.828
RESID 16 (K): HA 4.045 4.045 4.210 -0.165
RESID 16 (K): C 179.327 179.327 179.003 0.324
RESID 16 (K): CA 59.870 59.870 60.390 -0.520
RESID 16 (K): CB 31.573 31.573 32.162 -0.589
RESID 16 (K): H 9.256 9.256 8.696 0.560
RESID 17 (E): N 120.262 120.262 117.496 2.766
RESID 17 (E): HA 4.156 4.156 4.388 -0.232
RESID 17 (E): C 179.456 179.456 178.733 0.723
RESID 17 (E): CA 59.007 59.007 58.398 0.609
RESID 17 (E): CB 28.809 28.809 29.584 -0.775
RESID 17 (E): H 7.774 7.774 7.792 -0.018
RESID 18 (A): N 122.590 122.590 122.491 0.099
RESID 18 (A): HA 4.315 4.315 4.323 -0.008
RESID 18 (A): C 179.060 179.060 179.729 -0.669
RESID 18 (A): CA 54.829 54.829 54.969 -0.141
RESID 18 (A): CB 17.798 17.798 18.615 -0.817
RESID 18 (A): H 8.001 8.001 8.446 -0.445
RESID 19 (F): N 119.363 119.363 118.701 0.662
RESID 19 (F): HA 3.234 3.234 3.845 -0.611
RESID 19 (F): C 177.290 177.290 177.230 0.060
RESID 19 (F): CA 61.757 61.757 60.651 1.107
RESID 19 (F): CB 39.138 39.138 38.944 0.194
RESID 19 (F): H 8.859 8.859 8.356 0.503
RESID 20 (S): N 112.556 112.556 114.609 -2.053
RESID 20 (S): HA 4.142 4.142 4.248 -0.106
RESID 20 (S): C 174.955 174.955 175.668 -0.713
RESID 20 (S): CA 61.007 61.007 61.584 -0.577
RESID 20 (S): CB 62.960 62.960 63.558 -0.598
RESID 20 (S): H 7.934 7.934 7.674 0.260
RESID 21 (L): N 120.816 120.816 117.688 3.128
RESID 21 (L): HA 4.016 4.016 4.264 -0.248
RESID 21 (L): C 178.010 178.010 178.233 -0.223
RESID 21 (L): CA 56.795 56.795 57.514 -0.719
RESID 21 (L): CB 41.132 41.132 41.609 -0.477
RESID 21 (L): H 7.434 7.434 7.518 -0.084
RESID 22 (F): N 115.049 115.049 120.032 -4.983
RESID 22 (F): HA 4.244 4.244 4.295 -0.051
RESID 22 (F): C 176.762 176.762 175.685 1.077
RESID 22 (F): CA 59.020 59.020 60.513 -1.493
RESID 22 (F): CB 40.730 40.730 39.837 0.893
RESID 22 (F): H 7.326 7.326 7.955 -0.629
RESID 23 (D): N 117.496 117.496 118.338 -0.842
RESID 23 (D): HA 4.551 4.551 4.870 -0.319
RESID 23 (D): C 177.167 177.167 176.598 0.569
RESID 23 (D): CA 52.041 52.041 53.358 -1.317
RESID 23 (D): CB 38.598 38.598 40.783 -2.185
RESID 23 (D): H 7.851 7.851 8.013 -0.162
RESID 24 (K): N 124.470 124.470 125.016 -0.546
RESID 24 (K): HA 3.984 3.984 4.065 -0.081
RESID 24 (K): C 178.127 178.127 177.853 0.274
RESID 24 (K): CA 58.158 58.158 58.134 0.024
RESID 24 (K): CB 32.383 32.383 32.331 0.052
RESID 24 (K): H 7.687 7.687 8.261 -0.574
RESID 25 (D): N 113.822 113.822 115.811 -1.989
RESID 25 (D): HA 4.606 4.606 4.548 0.058
RESID 25 (D): C 177.687 177.687 177.540 0.147
RESID 25 (D): CA 52.459 52.459 54.293 -1.834
RESID 25 (D): CB 39.191 39.191 40.582 -1.391
RESID 25 (D): H 8.067 8.067 7.912 0.155
RESID 26 (G): N 109.208 109.208 108.927 0.281
RESID 26 (G): C 175.132 175.132 175.047 0.085
RESID 26 (G): CA 46.874 46.874 46.008 0.867
RESID 26 (G): H 7.698 7.698 8.323 -0.625
RESID 27 (D): N 120.603 120.603 119.712 0.891
RESID 27 (D): HA 4.523 4.523 4.691 -0.168
RESID 27 (D): C 177.452 177.452 177.770 -0.318
RESID 27 (D): CA 53.493 53.493 53.423 0.070
RESID 27 (D): CB 40.248 40.248 41.411 -1.163
RESID 27 (D): H 8.397 8.397 8.507 -0.110
RESID 28 (G): N 113.187 113.187 109.400 3.787
RESID 28 (G): C 173.679 173.679 173.729 -0.050
RESID 28 (G): CA 45.181 45.181 45.151 0.030
RESID 28 (G): H 10.648 10.648 8.169 2.479
RESID 29 (T): N 112.865 112.865 111.884 0.981
RESID 29 (T): HA 5.310 5.310 5.287 0.023
RESID 29 (T): C 172.872 172.872 174.108 -1.236
RESID 29 (T): CA 59.764 59.764 59.786 -0.022
RESID 29 (T): CB 72.319 72.319 72.001 0.318
RESID 29 (T): H 8.144 8.144 8.245 -0.101
RESID 30 (I): N 127.035 127.035 127.790 -0.755
RESID 30 (I): HA 4.980 4.980 4.751 0.229
RESID 30 (I): C 176.072 176.072 176.470 -0.398
RESID 30 (I): CA 60.144 60.144 60.645 -0.501
RESID 30 (I): CB 39.302 39.302 37.647 1.655
RESID 30 (I): H 9.821 9.821 9.040 0.781
RESID 31 (T): N 116.509 116.509 119.314 -2.805
RESID 31 (T): HA 4.800 4.800 4.713 0.087
RESID 31 (T): C 176.542 176.542 176.368 0.174
RESID 31 (T): CA 59.396 59.396 60.273 -0.877
RESID 31 (T): CB 72.162 72.162 70.441 1.721
RESID 31 (T): H 8.469 8.469 8.892 -0.423
RESID 32 (T): N 112.790 112.790 112.354 0.436
RESID 32 (T): HA 3.803 3.803 3.962 -0.159
RESID 32 (T): C 177.188 177.188 176.620 0.568
RESID 32 (T): CA 66.253 66.253 66.479 -0.226
RESID 32 (T): CB 67.459 67.459 68.485 -1.026
RESID 32 (T): H 9.128 9.128 8.900 0.228
RESID 33 (K): N 120.844 120.844 120.579 0.265
RESID 33 (K): HA 4.148 4.148 4.080 0.068
RESID 33 (K): C 179.880 179.880 178.795 1.085
RESID 33 (K): CA 58.939 58.939 59.467 -0.528
RESID 33 (K): CB 32.235 32.235 32.274 -0.039
RESID 33 (K): H 7.695 7.695 8.183 -0.488
RESID 34 (E): N 121.463 121.463 119.923 1.540
RESID 34 (E): HA 4.068 4.068 4.163 -0.095
RESID 34 (E): C 179.140 179.140 179.095 0.045
RESID 34 (E): CA 59.139 59.139 58.918 0.221
RESID 34 (E): CB 29.545 29.545 29.699 -0.154
RESID 34 (E): H 7.687 7.687 7.679 0.008
RESID 35 (L): N 120.583 120.583 121.113 -0.530
RESID 35 (L): HA 4.123 4.123 4.222 -0.099
RESID 35 (L): C 178.934 178.934 179.020 -0.086
RESID 35 (L): CA 57.827 57.827 58.297 -0.470
RESID 35 (L): CB 42.380 42.380 41.778 0.602
RESID 35 (L): H 8.745 8.745 8.368 0.377
RESID 36 (G): N 128.127 128.127 105.137 22.990
RESID 36 (G): C 175.177 175.177 176.041 -0.864
RESID 36 (G): CA 48.003 48.003 47.363 0.640
RESID 36 (G): H 8.670 8.670 8.324 0.346
RESID 37 (T): N 117.925 117.925 119.171 -1.246
RESID 37 (T): HA 3.938 3.938 3.971 -0.033
RESID 37 (T): C 177.137 177.137 176.456 0.681
RESID 37 (T): CA 66.648 66.648 67.165 -0.517
RESID 37 (T): CB 68.383 68.383 68.658 -0.275
RESID 37 (T): H 7.930 7.930 7.661 0.269
RESID 38 (V): N 122.046 122.046 121.581 0.465
RESID 38 (V): HA 3.523 3.523 3.447 0.076
RESID 38 (V): C 179.243 179.243 177.870 1.373
RESID 38 (V): CA 65.962 65.962 66.072 -0.110
RESID 38 (V): CB 31.070 31.070 31.149 -0.079
RESID 38 (V): H 7.643 7.643 7.483 0.160
RESID 39 (M): N 118.442 118.442 116.545 1.897
RESID 39 (M): HA 4.133 4.133 4.116 0.017
RESID 39 (M): C 179.125 179.125 178.145 0.980
RESID 39 (M): CA 58.886 58.886 58.790 0.096
RESID 39 (M): CB 31.211 31.211 32.537 -1.326
RESID 39 (M): H 8.497 8.497 7.953 0.544
RESID 40 (R): N 118.929 118.929 120.105 -1.176
RESID 40 (R): HA 4.833 4.833 4.255 0.578
RESID 40 (R): C 181.224 181.224 178.803 2.421
RESID 40 (R): CA 58.886 58.886 59.402 -0.516
RESID 40 (R): CB 28.835 28.835 30.197 -1.362
RESID 40 (R): H 8.536 8.536 7.633 0.903
RESID 41 (S): N 118.832 118.832 115.359 3.473
RESID 41 (S): HA 4.425 4.425 4.260 0.165
RESID 41 (S): C 174.839 174.839 174.982 -0.143
RESID 41 (S): CA 61.249 61.249 60.863 0.386
RESID 41 (S): CB 62.464 62.464 62.610 -0.146
RESID 41 (S): H 7.925 7.925 7.616 0.309
RESID 42 (L): N 120.676 120.676 120.592 0.084
RESID 42 (L): HA 4.517 4.517 4.447 0.070
RESID 42 (L): C 177.540 177.540 176.954 0.586
RESID 42 (L): CA 54.232 54.232 54.447 -0.215
RESID 42 (L): CB 41.670 41.670 41.366 0.304
RESID 42 (L): H 7.395 7.395 7.146 0.249
RESID 43 (G): N 106.840 106.840 106.944 -0.104
RESID 43 (G): C 174.384 174.384 174.298 0.086
RESID 43 (G): CA 45.308 45.308 45.035 0.273
RESID 43 (G): H 7.885 7.885 7.713 0.172
RESID 44 (Q): N 118.414 118.414 118.664 -0.250
RESID 44 (Q): HA 4.502 4.502 4.555 -0.053
RESID 44 (Q): C 174.134 174.134 174.449 -0.315
RESID 44 (Q): CA 54.184 54.184 53.916 0.268
RESID 44 (Q): CB 30.274 30.274 31.283 -1.009
RESID 44 (Q): H 7.805 7.805 7.669 0.136
RESID 45 (N): N 116.265 116.265 118.760 -2.495
RESID 45 (N): HA 5.201 5.201 5.023 0.178
RESID 45 (N): CA 50.957 50.957 50.621 0.336
RESID 45 (N): CB 38.909 38.909 39.365 -0.456
RESID 45 (N): H 8.733 8.733 8.648 0.085
RESID 46 (P): HA 4.787 4.787 4.774 0.013
RESID 46 (P): C 177.745 177.745 175.573 2.172
RESID 46 (P): CA 62.105 62.105 62.184 -0.080
RESID 46 (P): CB 31.703 31.703 34.405 -2.702
RESID 47 (T): N 112.958 112.958 111.828 1.130
RESID 47 (T): HA 4.451 4.451 4.570 -0.119
RESID 47 (T): C 175.159 175.159 175.784 -0.625
RESID 47 (T): CA 60.078 60.078 59.604 0.474
RESID 47 (T): CB 71.001 71.001 71.964 -0.963
RESID 47 (T): H 8.767 8.767 7.960 0.807
RESID 48 (E): N 120.607 120.607 121.755 -1.148
RESID 48 (E): HA 4.006 4.006 3.988 0.018
RESID 48 (E): C 178.949 178.949 178.299 0.650
RESID 48 (E): CA 59.741 59.741 59.698 0.043
RESID 48 (E): CB 28.692 28.692 28.428 0.264
RESID 48 (E): H 8.824 8.824 8.944 -0.120
RESID 49 (A): N 120.678 120.678 121.329 -0.651
RESID 49 (A): HA 4.119 4.119 4.147 -0.028
RESID 49 (A): C 180.226 180.226 179.765 0.461
RESID 49 (A): CA 54.716 54.716 54.747 -0.031
RESID 49 (A): CB 17.873 17.873 18.087 -0.214
RESID 49 (A): H 8.279 8.279 8.174 0.105
RESID 50 (E): N 118.703 118.703 119.508 -0.805
RESID 50 (E): HA 4.052 4.052 4.104 -0.052
RESID 50 (E): C 180.182 180.182 178.944 1.238
RESID 50 (E): CA 58.857 58.857 58.791 0.066
RESID 50 (E): CB 29.368 29.368 29.408 -0.040
RESID 50 (E): H 7.712 7.712 7.509 0.203
RESID 51 (L): N 120.420 120.420 117.656 2.764
RESID 51 (L): HA 4.094 4.094 4.182 -0.088
RESID 51 (L): C 178.494 178.494 179.273 -0.779
RESID 51 (L): CA 57.679 57.679 56.377 1.302
RESID 51 (L): CB 42.056 42.056 40.393 1.663
RESID 51 (L): H 8.192 8.192 7.934 0.258
RESID 52 (Q): N 118.200 118.200 119.563 -1.363
RESID 52 (Q): HA 3.838 3.838 4.005 -0.167
RESID 52 (Q): C 178.518 178.518 177.646 0.872
RESID 52 (Q): CA 58.197 58.197 58.799 -0.602
RESID 52 (Q): CB 27.904 27.904 28.022 -0.118
RESID 52 (Q): H 8.212 8.212 7.845 0.367
RESID 53 (D): N 119.922 119.922 120.219 -0.297
RESID 53 (D): HA 4.430 4.430 4.486 -0.056
RESID 53 (D): C 178.635 178.635 178.329 0.306
RESID 53 (D): CA 57.262 57.262 57.002 0.260
RESID 53 (D): CB 39.962 39.962 40.791 -0.829
RESID 53 (D): H 8.108 8.108 7.681 0.427
RESID 54 (M): N 119.290 119.290 117.017 2.273
RESID 54 (M): HA 4.044 4.044 4.392 -0.348
RESID 54 (M): C 178.876 178.876 178.248 0.628
RESID 54 (M): CA 59.108 59.108 58.692 0.416
RESID 54 (M): CB 32.930 32.930 32.630 0.300
RESID 54 (M): H 7.865 7.865 7.411 0.454
RESID 55 (I): N 118.056 118.056 120.181 -2.125
RESID 55 (I): HA 3.515 3.515 3.735 -0.220
RESID 55 (I): C 177.760 177.760 177.422 0.338
RESID 55 (I): CA 64.480 64.480 64.388 0.092
RESID 55 (I): CB 36.980 36.980 38.041 -1.061
RESID 55 (I): H 7.710 7.710 7.431 0.279
RESID 56 (N): N 117.688 117.688 117.112 0.576
RESID 56 (N): HA 4.392 4.392 4.383 0.009
RESID 56 (N): C 177.393 177.393 176.584 0.809
RESID 56 (N): CA 55.586 55.586 56.337 -0.751
RESID 56 (N): CB 37.655 37.655 38.458 -0.803
RESID 56 (N): H 8.606 8.606 8.322 0.284
RESID 57 (E): N 116.316 116.316 117.059 -0.743
RESID 57 (E): HA 4.043 4.043 4.188 -0.145
RESID 57 (E): C 177.569 177.569 178.205 -0.636
RESID 57 (E): CA 58.632 58.632 58.484 0.148
RESID 57 (E): CB 30.099 30.099 29.908 0.191
RESID 57 (E): H 7.580 7.580 7.605 -0.025
RESID 58 (V): N 108.390 108.390 114.035 -5.645
RESID 58 (V): HA 4.482 4.482 4.238 0.244
RESID 58 (V): C 175.749 175.749 176.147 -0.398
RESID 58 (V): CA 60.417 60.417 62.361 -1.944
RESID 58 (V): CB 32.366 32.366 32.642 -0.276
RESID 58 (V): H 7.219 7.219 7.375 -0.156
RESID 59 (D): N 121.728 121.728 121.763 -0.035
RESID 59 (D): HA 4.642 4.642 4.799 -0.157
RESID 59 (D): C 176.219 176.219 176.131 0.088
RESID 59 (D): CA 53.468 53.468 54.353 -0.885
RESID 59 (D): CB 39.865 39.865 41.023 -1.159
RESID 59 (D): H 7.674 7.674 7.973 -0.299
RESID 60 (A): N 109.214 109.214 129.083 -19.869
RESID 60 (A): HA 4.216 4.216 4.137 0.079
RESID 60 (A): C 178.626 178.626 178.534 0.092
RESID 60 (A): CA 53.985 53.985 53.900 0.085
RESID 60 (A): CB 19.146 19.146 19.507 -0.361
RESID 60 (A): H 8.481 8.481 8.120 0.361
RESID 61 (D): N 113.667 113.667 116.572 -2.905
RESID 61 (D): HA 4.623 4.623 4.478 0.145
RESID 61 (D): C 177.848 177.848 177.925 -0.077
RESID 61 (D): CA 52.411 52.411 54.190 -1.779
RESID 61 (D): CB 39.551 39.551 40.958 -1.407
RESID 61 (D): H 8.158 8.158 7.838 0.320
RESID 62 (G): N 108.314 108.314 109.460 -1.146
RESID 62 (G): C 174.933 174.933 175.130 -0.197
RESID 62 (G): CA 46.942 46.942 45.687 1.255
RESID 62 (G): H 7.585 7.585 8.293 -0.708
RESID 63 (N): N 118.384 118.384 118.977 -0.593
RESID 63 (N): HA 4.657 4.657 4.733 -0.076
RESID 63 (N): C 176.835 176.835 176.874 -0.039
RESID 63 (N): CA 52.223 52.223 52.777 -0.554
RESID 63 (N): CB 37.366 37.366 39.144 -1.778
RESID 63 (N): H 8.086 8.086 8.287 -0.201
RESID 64 (G): N 113.412 113.412 108.650 4.762
RESID 64 (G): C 173.254 173.254 173.383 -0.129
RESID 64 (G): CA 45.397 45.397 45.231 0.166
RESID 64 (G): H 10.618 10.618 8.864 1.754
RESID 65 (T): N 108.877 108.877 113.481 -4.604
RESID 65 (T): HA 4.766 4.766 4.667 0.099
RESID 65 (T): C 173.195 173.195 173.088 0.107
RESID 65 (T): CA 59.301 59.301 61.131 -1.830
RESID 65 (T): CB 71.695 71.695 72.346 -0.650
RESID 65 (T): H 7.684 7.684 7.999 -0.315
RESID 66 (I): N 123.673 123.673 124.896 -1.223
RESID 66 (I): HA 5.190 5.190 4.511 0.679
RESID 66 (I): C 175.529 175.529 175.373 0.156
RESID 66 (I): CA 59.684 59.684 61.222 -1.538
RESID 66 (I): CB 39.417 39.417 38.241 1.176
RESID 66 (I): H 8.912 8.912 8.455 0.457
RESID 67 (D): N 128.135 128.135 128.535 -0.400
RESID 67 (D): HA 5.384 5.384 4.978 0.406
RESID 67 (D): C 176.322 176.322 177.712 -1.390
RESID 67 (D): CA 51.843 51.843 54.093 -2.250
RESID 67 (D): CB 41.787 41.787 42.189 -0.402
RESID 67 (D): H 8.824 8.824 8.690 0.134
RESID 68 (F): N 118.627 118.627 120.327 -1.700
RESID 68 (F): HA 4.024 4.024 4.728 -0.704
RESID 68 (F): CA 63.170 63.170 63.015 0.155
RESID 68 (F): CB 35.601 35.601 37.414 -1.813
RESID 68 (F): H 8.943 8.943 8.640 0.303
RESID 69 (P): HA 3.876 3.876 4.217 -0.341
RESID 69 (P): C 180.037 180.037 178.937 1.100
RESID 69 (P): CA 66.392 66.392 65.632 0.759
RESID 69 (P): CB 30.374 30.374 30.989 -0.615
RESID 70 (E): N 117.615 117.615 118.741 -1.126
RESID 70 (E): HA 4.108 4.108 4.104 0.004
RESID 70 (E): C 178.773 178.773 178.624 0.149
RESID 70 (E): CA 58.566 58.566 59.010 -0.444
RESID 70 (E): CB 29.026 29.026 29.169 -0.143
RESID 70 (E): H 7.969 7.969 8.264 -0.295
RESID 71 (F): N 123.460 123.460 121.977 1.483
RESID 71 (F): HA 3.974 3.974 3.969 0.005
RESID 71 (F): C 177.041 177.041 176.823 0.218
RESID 71 (F): CA 61.027 61.027 61.050 -0.023
RESID 71 (F): CB 39.707 39.707 39.141 0.566
RESID 71 (F): H 8.861 8.861 8.077 0.784
RESID 72 (L): N 118.749 118.749 118.617 0.132
RESID 72 (L): HA 3.368 3.368 3.280 0.088
RESID 72 (L): C 178.949 178.949 178.888 0.061
RESID 72 (L): CA 57.596 57.596 58.241 -0.645
RESID 72 (L): CB 40.742 40.742 40.463 0.279
RESID 72 (L): H 8.411 8.411 8.031 0.380
RESID 73 (T): N 115.213 115.213 111.551 3.662
RESID 73 (T): HA 3.753 3.753 3.925 -0.172
RESID 73 (T): C 175.955 175.955 176.802 -0.847
RESID 73 (T): CA 66.313 66.313 65.188 1.125
RESID 73 (T): CB 68.075 68.075 68.822 -0.747
RESID 73 (T): H 7.522 7.522 7.409 0.113
RESID 74 (M): N 121.455 121.455 123.014 -1.559
RESID 74 (M): HA 3.773 3.773 4.076 -0.303
RESID 74 (M): C 178.098 178.098 177.258 0.840
RESID 74 (M): CA 58.603 58.603 58.101 0.502
RESID 74 (M): CB 32.905 32.905 32.245 0.660
RESID 74 (M): H 7.783 7.783 7.927 -0.144
RESID 75 (M): N 116.557 116.557 116.568 -0.011
RESID 75 (M): HA 3.998 3.998 4.125 -0.127
RESID 75 (M): C 178.700 178.700 177.927 0.773
RESID 75 (M): CA 55.472 55.472 58.580 -3.108
RESID 75 (M): CB 30.693 30.693 31.884 -1.191
RESID 75 (M): H 8.077 8.077 7.919 0.158
RESID 76 (A): N 122.410 122.410 120.440 1.970
RESID 76 (A): HA 4.089 4.089 3.912 0.177
RESID 76 (A): C 179.683 179.683 178.083 1.600
RESID 76 (A): CA 54.376 54.376 54.141 0.235
RESID 76 (A): CB 17.779 17.779 18.427 -0.648
RESID 76 (A): H 8.303 8.303 7.325 0.978
RESID 77 (R): N 116.451 116.451 117.912 -1.461
RESID 77 (R): HA 4.102 4.102 4.023 0.079
RESID 77 (R): C 177.701 177.701 179.062 -1.361
RESID 77 (R): CA 58.042 58.042 58.637 -0.595
RESID 77 (R): CB 30.008 30.008 30.448 -0.440
RESID 77 (R): H 7.622 7.622 7.485 0.137
RESID 78 (K): N 118.021 118.021 119.223 -1.202
RESID 78 (K): HA 4.239 4.239 3.987 0.252
RESID 78 (K): C 177.525 177.525 179.130 -1.605
RESID 78 (K): CA 56.721 56.721 58.901 -2.180
RESID 78 (K): CB 32.213 32.213 31.920 0.293
RESID 78 (K): H 7.577 7.577 7.758 -0.181
RESID 79 (M): N 118.929 118.929 116.590 2.339
RESID 79 (M): HA 4.351 4.351 4.519 -0.168
RESID 79 (M): C 176.322 176.322 176.312 0.010
RESID 79 (M): CA 56.345 56.345 55.903 0.443
RESID 79 (M): CB 32.946 32.946 32.022 0.924
RESID 79 (M): H 7.772 7.772 7.928 -0.156
RESID 80 (K): N 120.686 120.686 119.657 1.029
RESID 80 (K): HA 4.327 4.327 4.053 0.274
RESID 80 (K): C 176.395 176.395 177.511 -1.116
RESID 80 (K): CA 56.144 56.144 59.193 -3.049
RESID 80 (K): CB 32.808 32.808 31.856 0.952
RESID 80 (K): H 7.955 7.955 7.662 0.293
RESID 81 (D): N 121.721 121.721 118.734 2.987
RESID 81 (D): HA 4.689 4.689 4.410 0.279
RESID 81 (D): C 176.644 176.644 177.664 -1.020
RESID 81 (D): CA 54.286 54.286 57.136 -2.850
RESID 81 (D): CB 40.793 40.793 41.170 -0.377
RESID 81 (D): H 8.341 8.341 7.815 0.526
RESID 82 (T): N 114.594 114.594 109.806 4.788
RESID 82 (T): HA 4.323 4.323 4.133 0.190
RESID 82 (T): C 174.584 174.584 176.723 -2.139
RESID 82 (T): CA 61.955 61.955 64.377 -2.422
RESID 82 (T): CB 69.586 69.586 68.765 0.821
RESID 82 (T): H 8.123 8.123 7.857 0.266
RESID 83 (D): N 123.126 123.126 122.927 0.199
RESID 83 (D): HA 4.699 4.699 4.306 0.393
RESID 83 (D): C 176.674 176.674 177.616 -0.942
RESID 83 (D): CA 54.491 54.491 56.886 -2.395
RESID 83 (D): CB 41.040 41.040 40.573 0.467
RESID 83 (D): H 8.439 8.439 8.218 0.221
RESID 84 (S): N 116.982 116.982 114.802 2.180
RESID 84 (S): HA 4.458 4.458 4.059 0.399
RESID 84 (S): C 175.393 175.393 176.250 -0.857
RESID 84 (S): CA 58.943 58.943 61.487 -2.544
RESID 84 (S): CB 63.550 63.550 63.015 0.535
RESID 84 (S): H 8.418 8.418 7.875 0.543
RESID 85 (E): N 122.632 122.632 120.172 2.460
RESID 85 (E): HA 4.211 4.211 3.960 0.251
RESID 85 (E): C 177.716 177.716 178.758 -1.042
RESID 85 (E): CA 58.539 58.539 59.028 -0.489
RESID 85 (E): CB 29.227 29.227 29.170 0.057
RESID 85 (E): H 8.504 8.504 7.779 0.725
RESID 86 (E): N 119.077 119.077 120.576 -1.499
RESID 86 (E): HA 4.061 4.061 4.149 -0.088
RESID 86 (E): C 178.885 178.885 178.661 0.224
RESID 86 (E): CA 59.365 59.365 58.632 0.733
RESID 86 (E): CB 29.065 29.065 29.426 -0.361
RESID 86 (E): H 8.333 8.333 7.748 0.585
RESID 87 (E): N 119.138 119.138 120.304 -1.166
RESID 87 (E): HA 4.146 4.146 4.044 0.102
RESID 87 (E): C 179.823 179.823 179.046 0.777
RESID 87 (E): CA 58.910 58.910 59.204 -0.294
RESID 87 (E): CB 29.266 29.266 29.675 -0.409
RESID 87 (E): H 8.130 8.130 7.822 0.308
RESID 88 (L): N 122.103 122.103 120.097 2.006
RESID 88 (L): HA 4.391 4.391 4.144 0.247
RESID 88 (L): C 178.905 178.905 178.671 0.234
RESID 88 (L): CA 57.716 57.716 58.336 -0.620
RESID 88 (L): CB 41.861 41.861 41.988 -0.127
RESID 88 (L): H 8.152 8.152 8.065 0.087
RESID 89 (R): N 120.092 120.092 117.545 2.547
RESID 89 (R): HA 4.050 4.050 4.246 -0.196
RESID 89 (R): C 179.507 179.507 178.942 0.565
RESID 89 (R): CA 59.411 59.411 59.706 -0.295
RESID 89 (R): CB 29.460 29.460 29.911 -0.451
RESID 89 (R): H 8.499 8.499 7.599 0.900
RESID 90 (E): N 119.315 119.315 119.552 -0.237
RESID 90 (E): HA 4.167 4.167 4.256 -0.089
RESID 90 (E): C 178.068 178.068 177.671 0.397
RESID 90 (E): CA 58.590 58.590 58.316 0.274
RESID 90 (E): CB 28.929 28.929 29.573 -0.644
RESID 90 (E): H 8.040 8.040 7.842 0.198
RESID 91 (A): N 121.794 121.794 123.429 -1.635
RESID 91 (A): HA 4.211 4.211 4.071 0.140
RESID 91 (A): C 179.855 179.855 178.944 0.911
RESID 91 (A): CA 54.726 54.726 55.277 -0.551
RESID 91 (A): CB 17.570 17.570 18.352 -0.782
RESID 91 (A): H 7.996 7.996 7.925 0.071
RESID 92 (F): N 119.368 119.368 119.278 0.090
RESID 92 (F): HA 3.130 3.130 4.022 -0.892
RESID 92 (F): C 176.454 176.454 176.879 -0.425
RESID 92 (F): CA 61.232 61.232 60.388 0.844
RESID 92 (F): CB 38.927 38.927 38.536 0.391
RESID 92 (F): H 8.360 8.360 7.974 0.386
RESID 93 (R): N 117.178 117.178 119.740 -2.562
RESID 93 (R): HA 3.865 3.865 3.784 0.081
RESID 93 (R): C 178.421 178.421 177.870 0.551
RESID 93 (R): CA 58.841 58.841 59.232 -0.391
RESID 93 (R): CB 29.906 29.906 30.233 -0.327
RESID 93 (R): H 7.895 7.895 7.494 0.401
RESID 94 (V): N 115.719 115.719 117.934 -2.215
RESID 94 (V): HA 3.600 3.600 3.758 -0.158
RESID 94 (V): C 177.334 177.334 178.038 -0.704
RESID 94 (V): CA 65.032 65.032 65.061 -0.029
RESID 94 (V): CB 31.544 31.544 31.586 -0.042
RESID 94 (V): H 7.541 7.541 7.658 -0.117
RESID 95 (E): N 117.921 117.921 119.193 -1.272
RESID 95 (E): HA 4.008 4.008 4.057 -0.049
RESID 95 (E): C 176.953 176.953 177.509 -0.556
RESID 95 (E): CA 58.256 58.256 58.993 -0.737
RESID 95 (E): CB 28.687 28.687 29.913 -1.226
RESID 95 (E): H 7.011 7.011 7.924 -0.913
RESID 96 (D): N 117.365 117.365 118.864 -1.499
RESID 96 (D): HA 4.450 4.450 5.075 -0.625
RESID 96 (D): C 177.202 177.202 175.905 1.297
RESID 96 (D): CA 51.473 51.473 51.971 -0.498
RESID 96 (D): CB 38.074 38.074 39.312 -1.238
RESID 96 (D): H 7.626 7.626 7.626 -0.000
RESID 97 (K): N 124.733 124.733 120.085 4.648
RESID 97 (K): HA 3.901 3.901 4.000 -0.099
RESID 97 (K): C 178.333 178.333 177.731 0.602
RESID 97 (K): CA 58.605 58.605 57.998 0.607
RESID 97 (K): CB 32.430 32.430 31.879 0.551
RESID 97 (K): H 7.357 7.357 7.392 -0.035
RESID 98 (D): N 114.048 114.048 116.114 -2.066
RESID 98 (D): HA 4.568 4.568 4.391 0.177
RESID 98 (D): C 177.775 177.775 177.320 0.455
RESID 98 (D): CA 52.657 52.657 53.962 -1.305
RESID 98 (D): CB 39.593 39.593 39.636 -0.043
RESID 98 (D): H 8.352 8.352 8.102 0.250
RESID 99 (G): N 109.454 109.454 109.289 0.165
RESID 99 (G): C 175.082 175.082 175.188 -0.106
RESID 99 (G): CA 46.827 46.827 45.857 0.970
RESID 99 (G): H 7.828 7.828 7.813 0.015
RESID 100 (N): N 119.607 119.607 118.057 1.550
RESID 100 (N): HA 4.635 4.635 4.603 0.032
RESID 100 (N): C 175.969 175.969 176.605 -0.636
RESID 100 (N): CA 52.483 52.483 52.984 -0.501
RESID 100 (N): CB 37.881 37.881 38.690 -0.809
RESID 100 (N): H 8.334 8.334 8.070 0.264
RESID 101 (G): N 113.007 113.007 106.923 6.084
RESID 101 (G): C 172.314 172.314 173.102 -0.788
RESID 101 (G): CA 44.682 44.682 44.802 -0.120
RESID 101 (G): H 10.640 10.640 8.469 2.171
RESID 102 (Y): N 115.913 115.913 115.286 0.627
RESID 102 (Y): HA 5.186 5.186 5.972 -0.786
RESID 102 (Y): C 174.736 174.736 173.831 0.905
RESID 102 (Y): CA 55.662 55.662 54.865 0.797
RESID 102 (Y): CB 42.801 42.801 41.196 1.605
RESID 102 (Y): H 7.610 7.610 7.665 -0.055
RESID 103 (I): N 127.698 127.698 122.675 5.023
RESID 103 (I): HA 4.816 4.816 4.691 0.125
RESID 103 (I): C 175.634 175.634 176.219 -0.585
RESID 103 (I): CA 60.438 60.438 58.865 1.573
RESID 103 (I): CB 38.919 38.919 38.805 0.114
RESID 103 (I): H 10.228 10.228 8.052 2.176
RESID 104 (S): N 123.581 123.581 121.813 1.768
RESID 104 (S): HA 4.849 4.849 5.048 -0.199
RESID 104 (S): C 175.191 175.191 175.624 -0.433
RESID 104 (S): CA 55.499 55.499 56.325 -0.826
RESID 104 (S): CB 66.371 66.371 66.156 0.214
RESID 104 (S): H 8.947 8.947 8.464 0.483
RESID 105 (A): N 122.829 122.829 123.871 -1.042
RESID 105 (A): HA 3.929 3.929 4.029 -0.100
RESID 105 (A): C 179.272 179.272 178.713 0.559
RESID 105 (A): CA 55.660 55.660 55.526 0.134
RESID 105 (A): CB 17.683 17.683 18.326 -0.643
RESID 105 (A): H 9.251 9.251 9.088 0.163
RESID 106 (A): N 118.442 118.442 120.063 -1.621
RESID 106 (A): HA 4.037 4.037 4.049 -0.012
RESID 106 (A): C 181.180 181.180 179.697 1.483
RESID 106 (A): CA 54.841 54.841 54.554 0.287
RESID 106 (A): CB 18.043 18.043 18.258 -0.214
RESID 106 (A): H 8.209 8.209 8.120 0.089
RESID 107 (E): N 118.406 118.406 119.498 -1.092
RESID 107 (E): HA 3.992 3.992 3.965 0.027
RESID 107 (E): C 179.272 179.272 179.129 0.143
RESID 107 (E): CA 59.141 59.141 59.321 -0.180
RESID 107 (E): CB 28.756 28.756 29.583 -0.827
RESID 107 (E): H 7.752 7.752 7.584 0.168
RESID 108 (L): N 122.413 122.413 119.689 2.724
RESID 108 (L): HA 4.072 4.072 4.000 0.072
RESID 108 (L): C 178.553 178.553 179.054 -0.501
RESID 108 (L): CA 57.292 57.292 57.948 -0.656
RESID 108 (L): CB 41.443 41.443 41.563 -0.120
RESID 108 (L): H 8.793 8.793 8.165 0.628
RESID 109 (R): N 118.074 118.074 118.626 -0.552
RESID 109 (R): HA 3.857 3.857 4.047 -0.190
RESID 109 (R): C 179.140 179.140 179.153 -0.013
RESID 109 (R): CA 59.786 59.786 58.932 0.854
RESID 109 (R): CB 29.824 29.824 29.903 -0.079
RESID 109 (R): H 8.421 8.421 7.848 0.573
RESID 110 (I): N 120.191 120.191 115.885 4.306
RESID 110 (I): HA 3.787 3.787 4.188 -0.401
RESID 110 (I): C 177.804 177.804 178.313 -0.509
RESID 110 (I): CA 64.553 64.553 63.584 0.969
RESID 110 (I): CB 38.058 38.058 37.724 0.334
RESID 110 (I): H 7.401 7.401 7.484 -0.083
RESID 111 (V): N 120.330 120.330 120.631 -0.301
RESID 111 (V): HA 3.763 3.763 3.721 0.042
RESID 111 (V): C 178.802 178.802 177.264 1.538
RESID 111 (V): CA 65.690 65.690 65.699 -0.009
RESID 111 (V): CB 31.592 31.592 32.118 -0.526
RESID 111 (V): H 7.907 7.907 7.655 0.252
RESID 112 (M): N 116.794 116.794 117.646 -0.852
RESID 112 (M): HA 4.396 4.396 4.366 0.030
RESID 112 (M): C 178.890 178.890 177.428 1.462
RESID 112 (M): CA 56.719 56.719 56.718 0.002
RESID 112 (M): CB 30.384 30.384 31.443 -1.059
RESID 112 (M): H 8.355 8.355 8.261 0.094
RESID 113 (T): N 117.282 117.282 108.881 8.401
RESID 113 (T): HA 4.187 4.187 4.171 0.016
RESID 113 (T): C 178.112 178.112 176.614 1.498
RESID 113 (T): CA 65.902 65.902 64.642 1.260
RESID 113 (T): CB 68.642 68.642 68.883 -0.242
RESID 113 (T): H 8.314 8.314 7.570 0.744
RESID 114 (N): N 122.220 122.220 119.368 2.852
RESID 114 (N): HA 4.592 4.592 4.549 0.043
RESID 114 (N): C 176.644 176.644 176.723 -0.079
RESID 114 (N): CA 55.154 55.154 55.173 -0.020
RESID 114 (N): CB 37.596 37.596 38.890 -1.294
RESID 114 (N): H 8.483 8.483 7.712 0.771
RESID 115 (R): N 117.970 117.970 118.593 -0.623
RESID 115 (R): HA 4.429 4.429 4.451 -0.022
RESID 115 (R): C 176.366 176.366 177.044 -0.678
RESID 115 (R): CA 56.399 56.399 55.684 0.716
RESID 115 (R): CB 30.500 30.500 30.266 0.234
RESID 115 (R): H 7.776 7.776 8.180 -0.404
RESID 116 (G): N 107.547 107.547 107.518 0.029
RESID 116 (G): C 174.384 174.384 174.812 -0.428
RESID 116 (G): CA 45.207 45.207 45.509 -0.302
RESID 116 (G): H 7.968 7.968 7.928 0.040
RESID 117 (E): N 119.975 119.975 121.461 -1.486
RESID 117 (E): HA 4.406 4.406 4.368 0.038
RESID 117 (E): C 175.558 175.558 175.659 -0.101
RESID 117 (E): CA 55.177 55.177 55.231 -0.054
RESID 117 (E): CB 30.400 30.400 28.073 2.328
RESID 117 (E): H 7.934 7.934 8.389 -0.455
RESID 118 (K): N 124.035 124.035 121.884 2.151
RESID 118 (K): HA 4.404 4.404 4.104 0.300
RESID 118 (K): C 175.441 175.441 176.077 -0.636
RESID 118 (K): CA 55.267 55.267 56.975 -1.708
RESID 118 (K): CB 31.850 31.850 32.682 -0.832
RESID 118 (K): H 8.626 8.626 7.663 0.963
RESID 119 (L): N 124.745 124.745 126.212 -1.467
RESID 119 (L): HA 4.770 4.770 4.644 0.126
RESID 119 (L): C 178.127 178.127 177.435 0.692
RESID 119 (L): CA 53.839 53.839 52.899 0.940
RESID 119 (L): CB 44.323 44.323 44.379 -0.056
RESID 119 (L): H 8.140 8.140 8.208 -0.068
RESID 120 (T): N 114.555 114.555 114.278 0.277
RESID 120 (T): HA 4.477 4.477 4.197 0.280
RESID 120 (T): C 175.514 175.514 175.149 0.365
RESID 120 (T): CA 60.613 60.613 61.818 -1.205
RESID 120 (T): CB 70.902 70.902 69.646 1.256
RESID 120 (T): H 9.220 9.220 8.577 0.643
RESID 121 (D): N 121.128 121.128 120.773 0.355
RESID 121 (D): HA 4.228 4.228 4.223 0.005
RESID 121 (D): C 178.655 178.655 178.014 0.641
RESID 121 (D): CA 57.752 57.752 57.227 0.524
RESID 121 (D): CB 39.315 39.315 40.441 -1.125
RESID 121 (D): H 8.921 8.921 8.737 0.184
RESID 122 (E): N 119.266 119.266 117.436 1.830
RESID 122 (E): HA 4.119 4.119 4.048 0.071
RESID 122 (E): C 179.184 179.184 178.541 0.643
RESID 122 (E): CA 59.772 59.772 58.688 1.084
RESID 122 (E): CB 28.866 28.866 29.106 -0.240
RESID 122 (E): H 8.712 8.712 8.587 0.125
RESID 123 (E): N 120.455 120.455 119.965 0.490
RESID 123 (E): HA 4.023 4.023 4.111 -0.088
RESID 123 (E): C 180.123 180.123 179.204 0.919
RESID 123 (E): CA 59.090 59.090 58.750 0.340
RESID 123 (E): CB 30.213 30.213 29.817 0.397
RESID 123 (E): H 7.763 7.763 7.584 0.179
RESID 124 (V): N 121.726 121.726 116.354 5.372
RESID 124 (V): HA 3.607 3.607 3.747 -0.140
RESID 124 (V): C 177.337 177.337 177.271 0.066
RESID 124 (V): CA 66.732 66.732 66.571 0.161
RESID 124 (V): CB 31.042 31.042 31.315 -0.273
RESID 124 (V): H 8.119 8.119 8.196 -0.077
RESID 125 (D): N 119.880 119.880 119.002 0.878
RESID 125 (D): HA 4.351 4.351 4.417 -0.066
RESID 125 (D): C 179.323 179.323 177.980 1.343
RESID 125 (D): CA 57.375 57.375 57.481 -0.106
RESID 125 (D): CB 40.112 40.112 40.777 -0.665
RESID 125 (D): H 8.051 8.051 7.702 0.349
RESID 126 (E): N 119.798 119.798 119.448 0.350
RESID 126 (E): HA 4.021 4.021 4.080 -0.059
RESID 126 (E): C 177.966 177.966 178.844 -0.878
RESID 126 (E): CA 58.973 58.973 58.898 0.075
RESID 126 (E): CB 29.084 29.084 29.336 -0.252
RESID 126 (E): H 8.047 8.047 7.793 0.254
RESID 127 (M): N 119.443 119.443 118.407 1.036
RESID 127 (M): HA 4.137 4.137 4.244 -0.107
RESID 127 (M): C 179.859 179.859 178.984 0.875
RESID 127 (M): CA 59.137 59.137 57.565 1.572
RESID 127 (M): CB 32.239 32.239 31.941 0.298
RESID 127 (M): H 7.795 7.795 8.014 -0.219
RESID 128 (I): N 120.667 120.667 119.368 1.299
RESID 128 (I): HA 3.521 3.521 3.772 -0.251
RESID 128 (I): C 177.657 177.657 178.682 -1.025
RESID 128 (I): CA 63.812 63.812 64.815 -1.003
RESID 128 (I): CB 35.987 35.987 37.498 -1.512
RESID 128 (I): H 8.158 8.158 7.630 0.528
RESID 129 (R): N 119.725 119.725 119.454 0.271
RESID 129 (R): HA 4.069 4.069 4.024 0.045
RESID 129 (R): C 178.920 178.920 177.504 1.416
RESID 129 (R): CA 59.615 59.615 58.930 0.685
RESID 129 (R): CB 29.882 29.882 30.102 -0.220
RESID 129 (R): H 8.270 8.270 7.459 0.811
RESID 130 (E): N 115.236 115.236 115.253 -0.017
RESID 130 (E): HA 4.094 4.094 4.325 -0.231
RESID 130 (E): C 177.349 177.349 177.763 -0.414
RESID 130 (E): CA 57.900 57.900 57.421 0.479
RESID 130 (E): CB 29.823 29.823 29.831 -0.008
RESID 130 (E): H 7.953 7.953 7.795 0.158
RESID 131 (T): N 112.585 112.585 109.054 3.531
RESID 131 (T): HA 4.239 4.239 4.168 0.071
RESID 131 (T): C 174.149 174.149 173.984 0.165
RESID 131 (T): CA 62.887 62.887 63.675 -0.788
RESID 131 (T): CB 69.337 69.337 69.987 -0.650
RESID 131 (T): H 7.465 7.465 7.698 -0.233
RESID 132 (D): N 121.237 121.237 119.478 1.759
RESID 132 (D): HA 4.478 4.478 4.856 -0.378
RESID 132 (D): C 175.777 175.777 175.989 -0.212
RESID 132 (D): CA 53.954 53.954 52.609 1.345
RESID 132 (D): CB 40.440 40.440 43.489 -3.049
RESID 132 (D): H 8.070 8.070 7.691 0.379
RESID 133 (I): N 127.244 127.244 123.157 4.087
RESID 133 (I): HA 3.976 3.976 4.056 -0.080
RESID 133 (I): C 177.628 177.628 176.434 1.194
RESID 133 (I): CA 62.866 62.866 62.151 0.715
RESID 133 (I): CB 38.478 38.478 38.637 -0.159
RESID 133 (I): H 8.345 8.345 8.456 -0.111
RESID 134 (D): N 116.893 116.893 118.969 -2.076
RESID 134 (D): HA 4.533 4.533 4.535 -0.002
RESID 134 (D): C 178.259 178.259 177.158 1.101
RESID 134 (D): CA 53.543 53.543 54.442 -0.899
RESID 134 (D): CB 39.838 39.838 40.728 -0.890
RESID 134 (D): H 8.297 8.297 8.205 0.092
RESID 135 (G): N 108.287 108.287 107.913 0.374
RESID 135 (G): C 175.250 175.250 175.445 -0.195
RESID 135 (G): CA 47.097 47.097 46.091 1.006
RESID 135 (G): H 7.623 7.623 8.295 -0.672
RESID 136 (D): N 120.541 120.541 120.592 -0.051
RESID 136 (D): HA 4.480 4.480 4.524 -0.044
RESID 136 (D): C 177.584 177.584 177.899 -0.315
RESID 136 (D): CA 53.375 53.375 53.505 -0.130
RESID 136 (D): CB 39.893 39.893 40.928 -1.035
RESID 136 (D): H 8.290 8.290 8.130 0.160
RESID 137 (G): N 112.490 112.490 109.290 3.200
RESID 137 (G): C 172.828 172.828 173.204 -0.376
RESID 137 (G): CA 45.470 45.470 45.450 0.020
RESID 137 (G): H 10.224 10.224 8.027 2.197
RESID 138 (Q): N 115.266 115.266 117.460 -2.194
RESID 138 (Q): HA 4.869 4.869 5.467 -0.598
RESID 138 (Q): C 174.677 174.677 174.679 -0.002
RESID 138 (Q): CA 52.786 52.786 54.365 -1.579
RESID 138 (Q): CB 31.743 31.743 33.455 -1.712
RESID 138 (Q): H 7.992 7.992 8.248 -0.256
RESID 139 (V): N 125.667 125.667 123.792 1.875
RESID 139 (V): HA 5.112 5.112 4.705 0.407
RESID 139 (V): C 175.763 175.763 175.610 0.153
RESID 139 (V): CA 61.679 61.679 60.187 1.492
RESID 139 (V): CB 33.532 33.532 32.674 0.858
RESID 139 (V): H 9.227 9.227 8.341 0.886
RESID 140 (N): N 128.431 128.431 125.306 3.125
RESID 140 (N): HA 5.274 5.274 5.060 0.214
RESID 140 (N): C 175.079 175.079 176.405 -1.326
RESID 140 (N): CA 50.666 50.666 51.948 -1.282
RESID 140 (N): CB 38.227 38.227 41.210 -2.983
RESID 140 (N): H 9.360 9.360 8.860 0.500
RESID 141 (Y): N 119.146 119.146 121.730 -2.584
RESID 141 (Y): HA 3.386 3.386 3.730 -0.344
RESID 141 (Y): C 176.092 176.092 177.256 -1.164
RESID 141 (Y): CA 62.058 62.058 61.533 0.525
RESID 141 (Y): CB 37.359 37.359 38.651 -1.292
RESID 141 (Y): H 8.451 8.451 9.091 -0.640
RESID 142 (E): N 118.431 118.431 119.946 -1.515
RESID 142 (E): HA 3.682 3.682 3.854 -0.172
RESID 142 (E): C 180.226 180.226 178.583 1.643
RESID 142 (E): CA 60.083 60.083 60.040 0.043
RESID 142 (E): CB 28.546 28.546 29.123 -0.577
RESID 142 (E): H 8.097 8.097 8.335 -0.238
RESID 143 (E): N 120.068 120.068 119.580 0.488
RESID 143 (E): HA 3.990 3.990 4.088 -0.098
RESID 143 (E): C 179.060 179.060 179.148 -0.088
RESID 143 (E): CA 58.574 58.574 58.943 -0.369
RESID 143 (E): CB 29.182 29.182 29.389 -0.207
RESID 143 (E): H 8.667 8.667 8.296 0.371
RESID 144 (F): N 123.392 123.392 120.784 2.608
RESID 144 (F): HA 3.967 3.967 4.132 -0.165
RESID 144 (F): C 176.982 176.982 176.944 0.038
RESID 144 (F): CA 61.446 61.446 60.691 0.754
RESID 144 (F): CB 39.695 39.695 38.959 0.737
RESID 144 (F): H 8.731 8.731 8.255 0.476
RESID 145 (V): N 119.201 119.201 117.505 1.696
RESID 145 (V): HA 3.193 3.193 3.180 0.013
RESID 145 (V): C 179.228 179.228 177.476 1.752
RESID 145 (V): CA 66.662 66.662 65.417 1.245
RESID 145 (V): CB 31.284 31.284 31.188 0.096
RESID 145 (V): H 8.671 8.671 7.751 0.920
RESID 146 (Q): N 119.252 119.252 118.165 1.087
RESID 146 (Q): HA 3.916 3.916 3.975 -0.059
RESID 146 (Q): C 177.825 177.825 176.899 0.926
RESID 146 (Q): CA 58.567 58.567 57.804 0.763
RESID 146 (Q): CB 27.820 27.820 28.440 -0.620
RESID 146 (Q): H 7.767 7.767 7.527 0.240
RESID 147 (R): N 118.529 118.529 118.214 0.315
RESID 147 (R): HA 4.172 4.172 3.971 0.201
RESID 147 (R): C 178.112 178.112 178.626 -0.514
RESID 147 (R): CA 57.509 57.509 58.731 -1.222
RESID 147 (R): CB 30.114 30.114 29.977 0.137
RESID 147 (R): H 7.628 7.628 7.217 0.411
RESID 148 (M): N 115.755 115.755 115.612 0.143
RESID 148 (M): HA 4.304 4.304 4.209 0.095
RESID 148 (M): C 177.628 177.628 176.469 1.159
RESID 148 (M): CA 55.489 55.489 57.288 -1.800
RESID 148 (M): CB 31.773 31.773 32.799 -1.026
RESID 148 (M): H 8.003 8.003 7.223 0.780
RESID 149 (T): N 110.062 110.062 113.248 -3.186
RESID 149 (T): HA 4.349 4.349 4.363 -0.014
RESID 149 (T): C 174.149 174.149 173.507 0.642
RESID 149 (T): CA 61.775 61.775 62.151 -0.376
RESID 149 (T): CB 69.780 69.780 68.714 1.066
RESID 149 (T): H 7.682 7.682 7.315 0.367
RESID 150 (A): N 126.503 126.503 125.540 0.963
RESID 150 (A): HA 4.330 4.330 4.261 0.069
RESID 150 (A): CA 52.535 52.535 51.756 0.779
RESID 150 (A): CB 18.734 18.734 18.575 0.159
RESID 150 (A): H 7.651 7.651 7.176 0.475
N HA C CA CB H
RESID 3 (M): 6.268 0.528 0.600 -2.453 1.652 -0.083
RESID 4 (A): 0.406 0.095 -0.665 -0.724 -0.140 0.194
RESID 5 (D): -2.842 -0.096 -1.296 -2.158 -0.689 0.441
RESID 6 (Q): -0.839 0.027 0.187 -0.207 1.858 -0.357
RESID 7 (L): 1.010 0.170 0.424 -0.172 0.645 0.427
RESID 8 (T): -1.717 -0.022 -0.217 -0.749 0.698 0.720
RESID 9 (E): -4.503 -0.184 1.143 0.387 -0.638 0.031
RESID 10 (E): -0.426 0.041 0.032 0.609 -0.578 0.953
RESID 11 (Q): 1.981 -0.054 -0.032 0.481 -0.097 0.108
RESID 12 (I): -1.153 -0.295 0.092 0.962 -0.433 0.601
RESID 13 (A): -0.529 0.128 1.770 -0.412 -0.356 -0.069
RESID 14 (E): 0.752 0.085 1.586 0.130 -0.565 0.063
RESID 15 (F): 1.865 0.266 0.333 -0.099 -1.222 0.681
RESID 16 (K): 2.828 -0.165 0.324 -0.520 -0.589 0.560
RESID 17 (E): 2.766 -0.232 0.723 0.609 -0.775 -0.018
RESID 18 (A): 0.099 -0.008 -0.669 -0.141 -0.817 -0.445
RESID 19 (F): 0.662 -0.611 0.060 1.107 0.194 0.503
RESID 20 (S): -2.053 -0.106 -0.713 -0.577 -0.598 0.260
RESID 21 (L): 3.128 -0.248 -0.223 -0.719 -0.477 -0.084
RESID 22 (F): -4.983 -0.051 1.077 -1.493 0.893 -0.629
RESID 23 (D): -0.842 -0.319 0.569 -1.317 -2.185 -0.162
RESID 24 (K): -0.546 -0.081 0.274 0.024 0.052 -0.574
RESID 25 (D): -1.989 0.058 0.147 -1.834 -1.391 0.155
RESID 26 (G): 0.281 ----- 0.085 0.867 ----- -0.625
RESID 27 (D): 0.891 -0.168 -0.318 0.070 -1.163 -0.110
RESID 28 (G): 3.787 ----- -0.050 0.030 ----- 2.479
RESID 29 (T): 0.981 0.023 -1.236 -0.022 0.318 -0.101
RESID 30 (I): -0.755 0.229 -0.398 -0.501 1.655 0.781
RESID 31 (T): -2.805 0.087 0.174 -0.877 1.721 -0.423
RESID 32 (T): 0.436 -0.159 0.568 -0.226 -1.026 0.228
RESID 33 (K): 0.265 0.068 1.085 -0.528 -0.039 -0.488
RESID 34 (E): 1.540 -0.095 0.045 0.221 -0.154 0.008
RESID 35 (L): -0.530 -0.099 -0.086 -0.470 0.602 0.377
RESID 36 (G): 22.990 ----- -0.864 0.640 ----- 0.346
RESID 37 (T): -1.246 -0.033 0.681 -0.517 -0.275 0.269
RESID 38 (V): 0.465 0.076 1.373 -0.110 -0.079 0.160
RESID 39 (M): 1.897 0.017 0.980 0.096 -1.326 0.544
RESID 40 (R): -1.176 0.578 2.421 -0.516 -1.362 0.903
RESID 41 (S): 3.473 0.165 -0.143 0.386 -0.146 0.309
RESID 42 (L): 0.084 0.070 0.586 -0.215 0.304 0.249
RESID 43 (G): -0.104 ----- 0.086 0.273 ----- 0.172
RESID 44 (Q): -0.250 -0.053 -0.315 0.268 -1.009 0.136
RESID 45 (N): -2.495 0.178 ----- 0.336 -0.456 0.085
RESID 46 (P): ----- 0.013 2.172 -0.080 -2.702 -----
RESID 47 (T): 1.130 -0.119 -0.625 0.474 -0.963 0.807
RESID 48 (E): -1.148 0.018 0.650 0.043 0.264 -0.120
RESID 49 (A): -0.651 -0.028 0.461 -0.031 -0.214 0.105
RESID 50 (E): -0.805 -0.052 1.238 0.066 -0.040 0.203
RESID 51 (L): 2.764 -0.088 -0.779 1.302 1.663 0.258
RESID 52 (Q): -1.363 -0.167 0.872 -0.602 -0.118 0.367
RESID 53 (D): -0.297 -0.056 0.306 0.260 -0.829 0.427
RESID 54 (M): 2.273 -0.348 0.628 0.416 0.300 0.454
RESID 55 (I): -2.125 -0.220 0.338 0.092 -1.061 0.279
RESID 56 (N): 0.576 0.009 0.809 -0.751 -0.803 0.284
RESID 57 (E): -0.743 -0.145 -0.636 0.148 0.191 -0.025
RESID 58 (V): -5.645 0.244 -0.398 -1.944 -0.276 -0.156
RESID 59 (D): -0.035 -0.157 0.088 -0.885 -1.159 -0.299
RESID 60 (A): -19.869 0.079 0.092 0.085 -0.361 0.361
RESID 61 (D): -2.905 0.145 -0.077 -1.779 -1.407 0.320
RESID 62 (G): -1.146 ----- -0.197 1.255 ----- -0.708
RESID 63 (N): -0.593 -0.076 -0.039 -0.554 -1.778 -0.201
RESID 64 (G): 4.762 ----- -0.129 0.166 ----- 1.754
RESID 65 (T): -4.604 0.099 0.107 -1.830 -0.650 -0.315
RESID 66 (I): -1.223 0.679 0.156 -1.538 1.176 0.457
RESID 67 (D): -0.400 0.406 -1.390 -2.250 -0.402 0.134
RESID 68 (F): -1.700 -0.704 ----- 0.155 -1.813 0.303
RESID 69 (P): ----- -0.341 1.100 0.759 -0.615 -----
RESID 70 (E): -1.126 0.004 0.149 -0.444 -0.143 -0.295
RESID 71 (F): 1.483 0.005 0.218 -0.023 0.566 0.784
RESID 72 (L): 0.132 0.088 0.061 -0.645 0.279 0.380
RESID 73 (T): 3.662 -0.172 -0.847 1.125 -0.747 0.113
RESID 74 (M): -1.559 -0.303 0.840 0.502 0.660 -0.144
RESID 75 (M): -0.011 -0.127 0.773 -3.108 -1.191 0.158
RESID 76 (A): 1.970 0.177 1.600 0.235 -0.648 0.978
RESID 77 (R): -1.461 0.079 -1.361 -0.595 -0.440 0.137
RESID 78 (K): -1.202 0.252 -1.605 -2.180 0.293 -0.181
RESID 79 (M): 2.339 -0.168 0.010 0.443 0.924 -0.156
RESID 80 (K): 1.029 0.274 -1.116 -3.049 0.952 0.293
RESID 81 (D): 2.987 0.279 -1.020 -2.850 -0.377 0.526
RESID 82 (T): 4.788 0.190 -2.139 -2.422 0.821 0.266
RESID 83 (D): 0.199 0.393 -0.942 -2.395 0.467 0.221
RESID 84 (S): 2.180 0.399 -0.857 -2.544 0.535 0.543
RESID 85 (E): 2.460 0.251 -1.042 -0.489 0.057 0.725
RESID 86 (E): -1.499 -0.088 0.224 0.733 -0.361 0.585
RESID 87 (E): -1.166 0.102 0.777 -0.294 -0.409 0.308
RESID 88 (L): 2.006 0.247 0.234 -0.620 -0.127 0.087
RESID 89 (R): 2.547 -0.196 0.565 -0.295 -0.451 0.900
RESID 90 (E): -0.237 -0.089 0.397 0.274 -0.644 0.198
RESID 91 (A): -1.635 0.140 0.911 -0.551 -0.782 0.071
RESID 92 (F): 0.090 -0.892 -0.425 0.844 0.391 0.386
RESID 93 (R): -2.562 0.081 0.551 -0.391 -0.327 0.401
RESID 94 (V): -2.215 -0.158 -0.704 -0.029 -0.042 -0.117
RESID 95 (E): -1.272 -0.049 -0.556 -0.737 -1.226 -0.913
RESID 96 (D): -1.499 -0.625 1.297 -0.498 -1.238 -0.000
RESID 97 (K): 4.648 -0.099 0.602 0.607 0.551 -0.035
RESID 98 (D): -2.066 0.177 0.455 -1.305 -0.043 0.250
RESID 99 (G): 0.165 ----- -0.106 0.970 ----- 0.015
RESID 100 (N): 1.550 0.032 -0.636 -0.501 -0.809 0.264
RESID 101 (G): 6.084 ----- -0.788 -0.120 ----- 2.171
RESID 102 (Y): 0.627 -0.786 0.905 0.797 1.605 -0.055
RESID 103 (I): 5.023 0.125 -0.585 1.573 0.114 2.176
RESID 104 (S): 1.768 -0.199 -0.433 -0.826 0.214 0.483
RESID 105 (A): -1.042 -0.100 0.559 0.134 -0.643 0.163
RESID 106 (A): -1.621 -0.012 1.483 0.287 -0.214 0.089
RESID 107 (E): -1.092 0.027 0.143 -0.180 -0.827 0.168
RESID 108 (L): 2.724 0.072 -0.501 -0.656 -0.120 0.628
RESID 109 (R): -0.552 -0.190 -0.013 0.854 -0.079 0.573
RESID 110 (I): 4.306 -0.401 -0.509 0.969 0.334 -0.083
RESID 111 (V): -0.301 0.042 1.538 -0.009 -0.526 0.252
RESID 112 (M): -0.852 0.030 1.462 0.002 -1.059 0.094
RESID 113 (T): 8.401 0.016 1.498 1.260 -0.242 0.744
RESID 114 (N): 2.852 0.043 -0.079 -0.020 -1.294 0.771
RESID 115 (R): -0.623 -0.022 -0.678 0.716 0.234 -0.404
RESID 116 (G): 0.029 ----- -0.428 -0.302 ----- 0.040
RESID 117 (E): -1.486 0.038 -0.101 -0.054 2.328 -0.455
RESID 118 (K): 2.151 0.300 -0.636 -1.708 -0.832 0.963
RESID 119 (L): -1.467 0.126 0.692 0.940 -0.056 -0.068
RESID 120 (T): 0.277 0.280 0.365 -1.205 1.256 0.643
RESID 121 (D): 0.355 0.005 0.641 0.524 -1.125 0.184
RESID 122 (E): 1.830 0.071 0.643 1.084 -0.240 0.125
RESID 123 (E): 0.490 -0.088 0.919 0.340 0.397 0.179
RESID 124 (V): 5.372 -0.140 0.066 0.161 -0.273 -0.077
RESID 125 (D): 0.878 -0.066 1.343 -0.106 -0.665 0.349
RESID 126 (E): 0.350 -0.059 -0.878 0.075 -0.252 0.254
RESID 127 (M): 1.036 -0.107 0.875 1.572 0.298 -0.219
RESID 128 (I): 1.299 -0.251 -1.025 -1.003 -1.512 0.528
RESID 129 (R): 0.271 0.045 1.416 0.685 -0.220 0.811
RESID 130 (E): -0.017 -0.231 -0.414 0.479 -0.008 0.158
RESID 131 (T): 3.531 0.071 0.165 -0.788 -0.650 -0.233
RESID 132 (D): 1.759 -0.378 -0.212 1.345 -3.049 0.379
RESID 133 (I): 4.087 -0.080 1.194 0.715 -0.159 -0.111
RESID 134 (D): -2.076 -0.002 1.101 -0.899 -0.890 0.092
RESID 135 (G): 0.374 ----- -0.195 1.006 ----- -0.672
RESID 136 (D): -0.051 -0.044 -0.315 -0.130 -1.035 0.160
RESID 137 (G): 3.200 ----- -0.376 0.020 ----- 2.197
RESID 138 (Q): -2.194 -0.598 -0.002 -1.579 -1.712 -0.256
RESID 139 (V): 1.875 0.407 0.153 1.492 0.858 0.886
RESID 140 (N): 3.125 0.214 -1.326 -1.282 -2.983 0.500
RESID 141 (Y): -2.584 -0.344 -1.164 0.525 -1.292 -0.640
RESID 142 (E): -1.515 -0.172 1.643 0.043 -0.577 -0.238
RESID 143 (E): 0.488 -0.098 -0.088 -0.369 -0.207 0.371
RESID 144 (F): 2.608 -0.165 0.038 0.754 0.737 0.476
RESID 145 (V): 1.696 0.013 1.752 1.245 0.096 0.920
RESID 146 (Q): 1.087 -0.059 0.926 0.763 -0.620 0.240
RESID 147 (R): 0.315 0.201 -0.514 -1.222 0.137 0.411
RESID 148 (M): 0.143 0.095 1.159 -1.800 -1.026 0.780
RESID 149 (T): -3.186 -0.014 0.642 -0.376 1.066 0.367
RESID 150 (A): 0.963 0.069 ----- 0.779 0.159 0.475
DATA CS_STAT_INFO N RMS: 3.400 ppm Count: 146 Average Difference: -0.403 +/- 3.387 ppm
DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 160 Average Difference: -0.023 +/- 0.267 ppm
DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 146 Average Difference: -0.156 +/- 0.824 ppm
DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 149 Average Difference: 0.207 +/- 0.985 ppm
DATA CS_STAT_INFO CB RMS: 0.940 ppm Count: 138 Average Difference: 0.266 +/- 0.905 ppm
DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 147 Average Difference: -0.259 +/- 0.525 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.421 4.421 4.361 0.060
RESID 2 (L): C 177.129 177.129 175.972 1.157
RESID 2 (L): CA 55.122 55.122 55.817 -0.695
RESID 2 (L): CB 42.453 42.453 41.213 1.240
RESID 2 (L): H 8.641 8.641 8.815 -0.174
RESID 3 (M): N 120.143 120.143 120.374 -0.231
RESID 3 (M): HA 4.451 4.451 4.705 -0.254
RESID 3 (M): C 176.835 176.835 176.190 0.645
RESID 3 (M): CA 55.160 55.160 55.217 -0.057
RESID 3 (M): CB 32.584 32.584 33.666 -1.082
RESID 3 (M): H 8.396 8.396 8.248 0.148
RESID 4 (A): N 123.344 123.344 122.265 1.079
RESID 4 (A): HA 4.060 4.060 4.040 0.020
RESID 4 (A): C 177.922 177.922 178.470 -0.548
RESID 4 (A): CA 53.550 53.550 53.953 -0.403
RESID 4 (A): CB 18.556 18.556 18.548 0.008
RESID 4 (A): H 8.396 8.396 8.269 0.127
RESID 5 (D): N 116.052 116.052 116.078 -0.026
RESID 5 (D): HA 4.509 4.509 4.572 -0.063
RESID 5 (D): C 176.366 176.366 177.030 -0.664
RESID 5 (D): CA 54.623 54.623 54.737 -0.114
RESID 5 (D): CB 40.263 40.263 40.950 -0.687
RESID 5 (D): H 8.114 8.114 8.195 -0.081
RESID 6 (Q): N 117.717 117.717 118.822 -1.105
RESID 6 (Q): HA 4.377 4.377 4.373 0.004
RESID 6 (Q): C 175.842 175.842 175.638 0.204
RESID 6 (Q): CA 55.311 55.311 55.040 0.271
RESID 6 (Q): CB 29.590 29.590 28.005 1.585
RESID 6 (Q): H 7.935 7.935 8.399 -0.464
RESID 7 (L): N 121.086 121.086 120.109 0.977
RESID 7 (L): HA 4.676 4.676 4.293 0.383
RESID 7 (L): C 177.496 177.496 177.456 0.040
RESID 7 (L): CA 54.065 54.065 54.473 -0.408
RESID 7 (L): CB 43.268 43.268 42.487 0.781
RESID 7 (L): H 7.713 7.713 7.264 0.449
RESID 8 (T): N 112.688 112.688 109.164 3.524
RESID 8 (T): HA 4.475 4.475 4.540 -0.065
RESID 8 (T): C 175.511 175.511 175.540 -0.029
RESID 8 (T): CA 60.256 60.256 60.300 -0.044
RESID 8 (T): CB 71.019 71.019 70.814 0.205
RESID 8 (T): H 8.800 8.800 7.919 0.881
RESID 9 (E): N 120.380 120.380 121.672 -1.292
RESID 9 (E): HA 3.980 3.980 4.018 -0.038
RESID 9 (E): C 179.492 179.492 178.429 1.063
RESID 9 (E): CA 59.926 59.926 59.603 0.323
RESID 9 (E): CB 28.925 28.925 29.261 -0.336
RESID 9 (E): H 9.040 9.040 9.058 -0.018
RESID 10 (E): N 119.361 119.361 118.881 0.480
RESID 10 (E): HA 4.074 4.074 4.037 0.037
RESID 10 (E): C 179.185 179.185 178.743 0.442
RESID 10 (E): CA 59.767 59.767 59.401 0.366
RESID 10 (E): CB 28.796 28.796 28.764 0.032
RESID 10 (E): H 8.729 8.729 8.648 0.081
RESID 11 (Q): N 120.302 120.302 119.390 0.912
RESID 11 (Q): HA 3.868 3.868 4.133 -0.265
RESID 11 (Q): C 178.318 178.318 178.489 -0.171
RESID 11 (Q): CA 58.384 58.384 58.222 0.162
RESID 11 (Q): CB 28.885 28.885 28.598 0.287
RESID 11 (Q): H 7.747 7.747 7.421 0.326
RESID 12 (I): N 119.533 119.533 120.101 -0.568
RESID 12 (I): HA 3.718 3.718 3.848 -0.130
RESID 12 (I): C 177.731 177.731 177.645 0.086
RESID 12 (I): CA 65.959 65.959 64.587 1.372
RESID 12 (I): CB 37.511 37.511 37.702 -0.191
RESID 12 (I): H 8.456 8.456 8.011 0.445
RESID 13 (A): N 121.161 121.161 122.485 -1.324
RESID 13 (A): HA 4.139 4.139 3.880 0.259
RESID 13 (A): C 181.019 181.019 179.625 1.394
RESID 13 (A): CA 55.123 55.123 55.678 -0.555
RESID 13 (A): CB 17.504 17.504 17.872 -0.368
RESID 13 (A): H 8.018 8.018 7.980 0.038
RESID 14 (E): N 119.619 119.619 118.440 1.179
RESID 14 (E): HA 4.164 4.164 4.098 0.066
RESID 14 (E): C 180.534 180.534 179.542 0.992
RESID 14 (E): CA 59.124 59.124 59.066 0.058
RESID 14 (E): CB 28.853 28.853 29.422 -0.569
RESID 14 (E): H 7.792 7.792 7.799 -0.007
RESID 15 (F): N 120.089 120.089 117.894 2.195
RESID 15 (F): HA 5.064 5.064 4.554 0.510
RESID 15 (F): C 178.700 178.700 177.572 1.128
RESID 15 (F): CA 58.857 58.857 59.174 -0.317
RESID 15 (F): CB 37.476 37.476 38.786 -1.310
RESID 15 (F): H 8.587 8.587 8.220 0.367
RESID 16 (K): N 123.715 123.715 120.033 3.682
RESID 16 (K): HA 4.045 4.045 3.533 0.512
RESID 16 (K): C 179.327 179.327 178.267 1.060
RESID 16 (K): CA 59.870 59.870 58.917 0.953
RESID 16 (K): CB 31.573 31.573 31.520 0.052
RESID 16 (K): H 9.256 9.256 8.325 0.931
RESID 17 (E): N 120.262 120.262 119.504 0.758
RESID 17 (E): HA 4.156 4.156 4.152 0.004
RESID 17 (E): C 179.456 179.456 178.532 0.924
RESID 17 (E): CA 59.007 59.007 58.486 0.521
RESID 17 (E): CB 28.809 28.809 29.093 -0.284
RESID 17 (E): H 7.774 7.774 7.906 -0.132
RESID 18 (A): N 122.590 122.590 122.121 0.469
RESID 18 (A): HA 4.315 4.315 3.814 0.501
RESID 18 (A): C 179.060 179.060 178.613 0.447
RESID 18 (A): CA 54.829 54.829 54.301 0.528
RESID 18 (A): CB 17.798 17.798 17.801 -0.003
RESID 18 (A): H 8.001 8.001 7.797 0.204
RESID 19 (F): N 119.363 119.363 118.502 0.861
RESID 19 (F): HA 3.234 3.234 3.368 -0.134
RESID 19 (F): C 177.290 177.290 177.098 0.192
RESID 19 (F): CA 61.757 61.757 60.791 0.966
RESID 19 (F): CB 39.138 39.138 38.904 0.235
RESID 19 (F): H 8.859 8.859 7.686 1.173
RESID 20 (S): N 112.556 112.556 114.602 -2.046
RESID 20 (S): HA 4.142 4.142 4.036 0.106
RESID 20 (S): C 174.955 174.955 175.695 -0.740
RESID 20 (S): CA 61.007 61.007 61.313 -0.306
RESID 20 (S): CB 62.960 62.960 63.342 -0.382
RESID 20 (S): H 7.934 7.934 7.624 0.310
RESID 21 (L): N 120.816 120.816 121.258 -0.442
RESID 21 (L): HA 4.016 4.016 4.078 -0.062
RESID 21 (L): C 178.010 178.010 178.038 -0.028
RESID 21 (L): CA 56.795 56.795 57.095 -0.300
RESID 21 (L): CB 41.132 41.132 41.900 -0.768
RESID 21 (L): H 7.434 7.434 7.421 0.013
RESID 22 (F): N 115.049 115.049 113.670 1.379
RESID 22 (F): HA 4.244 4.244 4.322 -0.078
RESID 22 (F): C 176.762 176.762 176.911 -0.149
RESID 22 (F): CA 59.020 59.020 56.878 2.142
RESID 22 (F): CB 40.730 40.730 38.518 2.212
RESID 22 (F): H 7.326 7.326 7.452 -0.126
RESID 23 (D): N 117.496 117.496 119.908 -2.412
RESID 23 (D): HA 4.551 4.551 4.853 -0.302
RESID 23 (D): C 177.167 177.167 176.947 0.220
RESID 23 (D): CA 52.041 52.041 53.117 -1.076
RESID 23 (D): CB 38.598 38.598 39.418 -0.820
RESID 23 (D): H 7.851 7.851 7.818 0.033
RESID 24 (K): N 124.470 124.470 122.986 1.484
RESID 24 (K): HA 3.984 3.984 4.016 -0.032
RESID 24 (K): C 178.127 178.127 177.710 0.417
RESID 24 (K): CA 58.158 58.158 58.542 -0.384
RESID 24 (K): CB 32.383 32.383 32.480 -0.097
RESID 24 (K): H 7.687 7.687 7.756 -0.069
RESID 25 (D): N 113.822 113.822 115.219 -1.397
RESID 25 (D): HA 4.606 4.606 4.474 0.132
RESID 25 (D): C 177.687 177.687 177.439 0.248
RESID 25 (D): CA 52.459 52.459 53.835 -1.376
RESID 25 (D): CB 39.191 39.191 40.110 -0.919
RESID 25 (D): H 8.067 8.067 7.755 0.312
RESID 26 (G): N 109.208 109.208 109.132 0.076
RESID 26 (G): C 175.132 175.132 175.121 0.011
RESID 26 (G): CA 46.874 46.874 46.061 0.813
RESID 26 (G): H 7.698 7.698 7.532 0.166
RESID 27 (D): N 120.603 120.603 119.755 0.848
RESID 27 (D): HA 4.523 4.523 4.661 -0.138
RESID 27 (D): C 177.452 177.452 177.742 -0.290
RESID 27 (D): CA 53.493 53.493 53.328 0.166
RESID 27 (D): CB 40.248 40.248 41.423 -1.175
RESID 27 (D): H 8.397 8.397 8.492 -0.095
RESID 28 (G): N 113.187 113.187 109.344 3.843
RESID 28 (G): C 173.679 173.679 173.829 -0.150
RESID 28 (G): CA 45.181 45.181 45.339 -0.158
RESID 28 (G): H 10.648 10.648 8.467 2.181
RESID 29 (T): N 112.865 112.865 111.730 1.135
RESID 29 (T): HA 5.310 5.310 5.266 0.044
RESID 29 (T): C 172.872 172.872 173.327 -0.455
RESID 29 (T): CA 59.764 59.764 60.915 -1.151
RESID 29 (T): CB 72.319 72.319 71.558 0.761
RESID 29 (T): H 8.144 8.144 8.442 -0.298
RESID 30 (I): N 127.035 127.035 127.903 -0.868
RESID 30 (I): HA 4.980 4.980 4.564 0.416
RESID 30 (I): C 176.072 176.072 176.278 -0.206
RESID 30 (I): CA 60.144 60.144 60.454 -0.310
RESID 30 (I): CB 39.302 39.302 37.650 1.652
RESID 30 (I): H 9.821 9.821 9.066 0.755
RESID 31 (T): N 116.509 116.509 123.109 -6.600
RESID 31 (T): HA 4.800 4.800 4.512 0.288
RESID 31 (T): C 176.542 176.542 176.586 -0.044
RESID 31 (T): CA 59.396 59.396 62.877 -3.481
RESID 31 (T): CB 72.162 72.162 69.932 2.230
RESID 31 (T): H 8.469 8.469 8.687 -0.218
RESID 32 (T): N 112.790 112.790 116.613 -3.823
RESID 32 (T): HA 3.803 3.803 3.814 -0.011
RESID 32 (T): C 177.188 177.188 176.539 0.649
RESID 32 (T): CA 66.253 66.253 66.786 -0.533
RESID 32 (T): CB 67.459 67.459 68.806 -1.347
RESID 32 (T): H 9.128 9.128 8.925 0.203
RESID 33 (K): N 120.844 120.844 121.147 -0.303
RESID 33 (K): HA 4.148 4.148 3.999 0.149
RESID 33 (K): C 179.880 179.880 178.684 1.196
RESID 33 (K): CA 58.939 58.939 59.754 -0.815
RESID 33 (K): CB 32.235 32.235 32.188 0.047
RESID 33 (K): H 7.695 7.695 8.373 -0.678
RESID 34 (E): N 121.463 121.463 118.972 2.491
RESID 34 (E): HA 4.068 4.068 4.005 0.063
RESID 34 (E): C 179.140 179.140 179.273 -0.133
RESID 34 (E): CA 59.139 59.139 59.065 0.074
RESID 34 (E): CB 29.545 29.545 29.374 0.171
RESID 34 (E): H 7.687 7.687 7.683 0.004
RESID 35 (L): N 120.583 120.583 120.414 0.169
RESID 35 (L): HA 4.123 4.123 4.149 -0.026
RESID 35 (L): C 178.934 178.934 179.008 -0.074
RESID 35 (L): CA 57.827 57.827 57.361 0.466
RESID 35 (L): CB 42.380 42.380 41.476 0.904
RESID 35 (L): H 8.745 8.745 8.303 0.442
RESID 36 (G): N 128.127 128.127 105.700 22.427
RESID 36 (G): C 175.177 175.177 175.987 -0.810
RESID 36 (G): CA 48.003 48.003 47.248 0.755
RESID 36 (G): H 8.670 8.670 8.168 0.502
RESID 37 (T): N 117.925 117.925 117.821 0.104
RESID 37 (T): HA 3.938 3.938 3.912 0.026
RESID 37 (T): C 177.137 177.137 176.305 0.832
RESID 37 (T): CA 66.648 66.648 66.797 -0.149
RESID 37 (T): CB 68.383 68.383 68.826 -0.443
RESID 37 (T): H 7.930 7.930 7.941 -0.011
RESID 38 (V): N 122.046 122.046 121.656 0.390
RESID 38 (V): HA 3.523 3.523 3.514 0.009
RESID 38 (V): C 179.243 179.243 177.572 1.671
RESID 38 (V): CA 65.962 65.962 65.804 0.158
RESID 38 (V): CB 31.070 31.070 31.257 -0.187
RESID 38 (V): H 7.643 7.643 7.046 0.597
RESID 39 (M): N 118.442 118.442 117.561 0.881
RESID 39 (M): HA 4.133 4.133 4.051 0.082
RESID 39 (M): C 179.125 179.125 178.290 0.835
RESID 39 (M): CA 58.886 58.886 57.190 1.696
RESID 39 (M): CB 31.211 31.211 31.186 0.025
RESID 39 (M): H 8.497 8.497 7.762 0.735
RESID 40 (R): N 118.929 118.929 119.375 -0.446
RESID 40 (R): HA 4.833 4.833 4.044 0.789
RESID 40 (R): C 181.224 181.224 179.315 1.909
RESID 40 (R): CA 58.886 58.886 59.505 -0.619
RESID 40 (R): CB 28.835 28.835 29.921 -1.086
RESID 40 (R): H 8.536 8.536 8.082 0.454
RESID 41 (S): N 118.832 118.832 115.322 3.510
RESID 41 (S): HA 4.425 4.425 4.298 0.127
RESID 41 (S): C 174.839 174.839 175.570 -0.731
RESID 41 (S): CA 61.249 61.249 60.753 0.496
RESID 41 (S): CB 62.464 62.464 62.996 -0.532
RESID 41 (S): H 7.925 7.925 7.536 0.389
RESID 42 (L): N 120.676 120.676 120.271 0.405
RESID 42 (L): HA 4.517 4.517 4.389 0.128
RESID 42 (L): C 177.540 177.540 176.933 0.607
RESID 42 (L): CA 54.232 54.232 54.907 -0.675
RESID 42 (L): CB 41.670 41.670 41.889 -0.219
RESID 42 (L): H 7.395 7.395 7.600 -0.205
RESID 43 (G): N 106.840 106.840 107.298 -0.458
RESID 43 (G): C 174.384 174.384 174.440 -0.056
RESID 43 (G): CA 45.308 45.308 45.156 0.152
RESID 43 (G): H 7.885 7.885 7.522 0.363
RESID 44 (Q): N 118.414 118.414 121.475 -3.061
RESID 44 (Q): HA 4.502 4.502 4.350 0.152
RESID 44 (Q): C 174.134 174.134 174.491 -0.357
RESID 44 (Q): CA 54.184 54.184 54.009 0.175
RESID 44 (Q): CB 30.274 30.274 28.881 1.393
RESID 44 (Q): H 7.805 7.805 7.744 0.061
RESID 45 (N): N 116.265 116.265 123.897 -7.632
RESID 45 (N): HA 5.201 5.201 4.639 0.562
RESID 45 (N): CA 50.957 50.957 52.362 -1.405
RESID 45 (N): CB 38.909 38.909 38.955 -0.046
RESID 45 (N): H 8.733 8.733 8.333 0.400
RESID 46 (P): HA 4.787 4.787 4.906 -0.119
RESID 46 (P): C 177.745 177.745 175.616 2.129
RESID 46 (P): CA 62.105 62.105 61.935 0.170
RESID 46 (P): CB 31.703 31.703 34.458 -2.755
RESID 47 (T): N 112.958 112.958 113.875 -0.917
RESID 47 (T): HA 4.451 4.451 4.603 -0.152
RESID 47 (T): C 175.159 175.159 176.081 -0.922
RESID 47 (T): CA 60.078 60.078 59.693 0.385
RESID 47 (T): CB 71.001 71.001 70.533 0.468
RESID 47 (T): H 8.767 8.767 8.387 0.380
RESID 48 (E): N 120.607 120.607 126.211 -5.604
RESID 48 (E): HA 4.006 4.006 4.023 -0.017
RESID 48 (E): C 178.949 178.949 177.836 1.113
RESID 48 (E): CA 59.741 59.741 60.086 -0.345
RESID 48 (E): CB 28.692 28.692 29.134 -0.442
RESID 48 (E): H 8.824 8.824 9.020 -0.196
RESID 49 (A): N 120.678 120.678 121.944 -1.266
RESID 49 (A): HA 4.119 4.119 4.035 0.084
RESID 49 (A): C 180.226 180.226 179.692 0.534
RESID 49 (A): CA 54.716 54.716 54.967 -0.251
RESID 49 (A): CB 17.873 17.873 18.287 -0.414
RESID 49 (A): H 8.279 8.279 7.609 0.670
RESID 50 (E): N 118.703 118.703 118.780 -0.077
RESID 50 (E): HA 4.052 4.052 4.065 -0.013
RESID 50 (E): C 180.182 180.182 179.168 1.014
RESID 50 (E): CA 58.857 58.857 59.078 -0.221
RESID 50 (E): CB 29.368 29.368 29.531 -0.163
RESID 50 (E): H 7.712 7.712 7.683 0.029
RESID 51 (L): N 120.420 120.420 118.435 1.985
RESID 51 (L): HA 4.094 4.094 4.219 -0.125
RESID 51 (L): C 178.494 178.494 179.487 -0.993
RESID 51 (L): CA 57.679 57.679 56.488 1.191
RESID 51 (L): CB 42.056 42.056 40.755 1.301
RESID 51 (L): H 8.192 8.192 7.401 0.791
RESID 52 (Q): N 118.200 118.200 119.582 -1.382
RESID 52 (Q): HA 3.838 3.838 3.988 -0.150
RESID 52 (Q): C 178.518 178.518 177.689 0.829
RESID 52 (Q): CA 58.197 58.197 58.698 -0.501
RESID 52 (Q): CB 27.904 27.904 28.068 -0.164
RESID 52 (Q): H 8.212 8.212 8.371 -0.159
RESID 53 (D): N 119.922 119.922 120.137 -0.215
RESID 53 (D): HA 4.430 4.430 4.496 -0.066
RESID 53 (D): C 178.635 178.635 178.416 0.219
RESID 53 (D): CA 57.262 57.262 56.916 0.346
RESID 53 (D): CB 39.962 39.962 40.742 -0.780
RESID 53 (D): H 8.108 8.108 7.765 0.343
RESID 54 (M): N 119.290 119.290 117.610 1.680
RESID 54 (M): HA 4.044 4.044 4.255 -0.211
RESID 54 (M): C 178.876 178.876 178.342 0.534
RESID 54 (M): CA 59.108 59.108 58.823 0.285
RESID 54 (M): CB 32.930 32.930 32.848 0.082
RESID 54 (M): H 7.865 7.865 7.471 0.394
RESID 55 (I): N 118.056 118.056 121.010 -2.954
RESID 55 (I): HA 3.515 3.515 3.788 -0.273
RESID 55 (I): C 177.760 177.760 177.832 -0.072
RESID 55 (I): CA 64.480 64.480 64.728 -0.248
RESID 55 (I): CB 36.980 36.980 37.966 -0.986
RESID 55 (I): H 7.710 7.710 7.118 0.592
RESID 56 (N): N 117.688 117.688 118.920 -1.232
RESID 56 (N): HA 4.392 4.392 4.474 -0.082
RESID 56 (N): C 177.393 177.393 177.065 0.328
RESID 56 (N): CA 55.586 55.586 56.061 -0.475
RESID 56 (N): CB 37.655 37.655 38.193 -0.538
RESID 56 (N): H 8.606 8.606 8.466 0.140
RESID 57 (E): N 116.316 116.316 117.838 -1.522
RESID 57 (E): HA 4.043 4.043 4.291 -0.248
RESID 57 (E): C 177.569 177.569 177.698 -0.129
RESID 57 (E): CA 58.632 58.632 58.298 0.334
RESID 57 (E): CB 30.099 30.099 29.894 0.205
RESID 57 (E): H 7.580 7.580 7.641 -0.061
RESID 58 (V): N 108.390 108.390 118.900 -10.510
RESID 58 (V): HA 4.482 4.482 4.047 0.435
RESID 58 (V): C 175.749 175.749 175.974 -0.225
RESID 58 (V): CA 60.417 60.417 63.886 -3.469
RESID 58 (V): CB 32.366 32.366 32.542 -0.176
RESID 58 (V): H 7.219 7.219 7.431 -0.212
RESID 59 (D): N 121.728 121.728 121.001 0.727
RESID 59 (D): HA 4.642 4.642 4.576 0.066
RESID 59 (D): C 176.219 176.219 176.079 0.140
RESID 59 (D): CA 53.468 53.468 54.925 -1.457
RESID 59 (D): CB 39.865 39.865 40.904 -1.038
RESID 59 (D): H 7.674 7.674 7.933 -0.259
RESID 60 (A): N 109.214 109.214 130.218 -21.004
RESID 60 (A): HA 4.216 4.216 4.115 0.101
RESID 60 (A): C 178.626 178.626 178.490 0.136
RESID 60 (A): CA 53.985 53.985 54.088 -0.103
RESID 60 (A): CB 19.146 19.146 19.402 -0.256
RESID 60 (A): H 8.481 8.481 8.211 0.270
RESID 61 (D): N 113.667 113.667 117.797 -4.130
RESID 61 (D): HA 4.623 4.623 4.556 0.067
RESID 61 (D): C 177.848 177.848 177.672 0.176
RESID 61 (D): CA 52.411 52.411 53.846 -1.435
RESID 61 (D): CB 39.551 39.551 41.069 -1.518
RESID 61 (D): H 8.158 8.158 8.295 -0.137
RESID 62 (G): N 108.314 108.314 109.893 -1.579
RESID 62 (G): C 174.933 174.933 174.549 0.384
RESID 62 (G): CA 46.942 46.942 45.432 1.510
RESID 62 (G): H 7.585 7.585 8.458 -0.873
RESID 63 (N): N 118.384 118.384 118.462 -0.078
RESID 63 (N): HA 4.657 4.657 4.748 -0.091
RESID 63 (N): C 176.835 176.835 176.512 0.323
RESID 63 (N): CA 52.223 52.223 52.695 -0.472
RESID 63 (N): CB 37.366 37.366 39.378 -2.012
RESID 63 (N): H 8.086 8.086 8.474 -0.388
RESID 64 (G): N 113.412 113.412 109.244 4.168
RESID 64 (G): C 173.254 173.254 173.321 -0.067
RESID 64 (G): CA 45.397 45.397 45.151 0.246
RESID 64 (G): H 10.618 10.618 8.860 1.758
RESID 65 (T): N 108.877 108.877 113.393 -4.516
RESID 65 (T): HA 4.766 4.766 4.704 0.062
RESID 65 (T): C 173.195 173.195 173.080 0.115
RESID 65 (T): CA 59.301 59.301 61.294 -1.993
RESID 65 (T): CB 71.695 71.695 72.279 -0.584
RESID 65 (T): H 7.684 7.684 8.127 -0.443
RESID 66 (I): N 123.673 123.673 125.014 -1.341
RESID 66 (I): HA 5.190 5.190 4.465 0.725
RESID 66 (I): C 175.529 175.529 175.665 -0.136
RESID 66 (I): CA 59.684 59.684 61.262 -1.578
RESID 66 (I): CB 39.417 39.417 37.863 1.554
RESID 66 (I): H 8.912 8.912 8.480 0.432
RESID 67 (D): N 128.135 128.135 128.501 -0.366
RESID 67 (D): HA 5.384 5.384 4.888 0.496
RESID 67 (D): C 176.322 176.322 177.214 -0.892
RESID 67 (D): CA 51.843 51.843 54.983 -3.140
RESID 67 (D): CB 41.787 41.787 43.379 -1.592
RESID 67 (D): H 8.824 8.824 8.645 0.179
RESID 68 (F): N 118.627 118.627 121.705 -3.078
RESID 68 (F): HA 4.024 4.024 3.927 0.097
RESID 68 (F): CA 63.170 63.170 61.983 1.187
RESID 68 (F): CB 35.601 35.601 36.645 -1.044
RESID 68 (F): H 8.943 8.943 8.814 0.129
RESID 69 (P): HA 3.876 3.876 3.963 -0.087
RESID 69 (P): C 180.037 180.037 178.833 1.204
RESID 69 (P): CA 66.392 66.392 65.627 0.765
RESID 69 (P): CB 30.374 30.374 30.735 -0.361
RESID 70 (E): N 117.615 117.615 118.472 -0.857
RESID 70 (E): HA 4.108 4.108 4.096 0.012
RESID 70 (E): C 178.773 178.773 178.535 0.238
RESID 70 (E): CA 58.566 58.566 59.387 -0.821
RESID 70 (E): CB 29.026 29.026 28.990 0.036
RESID 70 (E): H 7.969 7.969 8.181 -0.212
RESID 71 (F): N 123.460 123.460 122.446 1.014
RESID 71 (F): HA 3.974 3.974 4.360 -0.386
RESID 71 (F): C 177.041 177.041 176.939 0.102
RESID 71 (F): CA 61.027 61.027 61.472 -0.445
RESID 71 (F): CB 39.707 39.707 39.669 0.038
RESID 71 (F): H 8.861 8.861 8.393 0.468
RESID 72 (L): N 118.749 118.749 117.121 1.628
RESID 72 (L): HA 3.368 3.368 3.877 -0.509
RESID 72 (L): C 178.949 178.949 177.556 1.393
RESID 72 (L): CA 57.596 57.596 56.840 0.756
RESID 72 (L): CB 40.742 40.742 41.452 -0.710
RESID 72 (L): H 8.411 8.411 8.121 0.290
RESID 73 (T): N 115.213 115.213 113.161 2.052
RESID 73 (T): HA 3.753 3.753 4.060 -0.307
RESID 73 (T): C 175.955 175.955 175.832 0.123
RESID 73 (T): CA 66.313 66.313 65.305 1.008
RESID 73 (T): CB 68.075 68.075 69.213 -1.138
RESID 73 (T): H 7.522 7.522 7.127 0.395
RESID 74 (M): N 121.455 121.455 122.418 -0.963
RESID 74 (M): HA 3.773 3.773 4.206 -0.433
RESID 74 (M): C 178.098 178.098 178.430 -0.332
RESID 74 (M): CA 58.603 58.603 58.001 0.603
RESID 74 (M): CB 32.905 32.905 32.607 0.298
RESID 74 (M): H 7.783 7.783 8.073 -0.290
RESID 75 (M): N 116.557 116.557 116.678 -0.121
RESID 75 (M): HA 3.998 3.998 4.277 -0.279
RESID 75 (M): C 178.700 178.700 177.696 1.004
RESID 75 (M): CA 55.472 55.472 57.779 -2.307
RESID 75 (M): CB 30.693 30.693 31.162 -0.469
RESID 75 (M): H 8.077 8.077 8.233 -0.156
RESID 76 (A): N 122.410 122.410 121.605 0.805
RESID 76 (A): HA 4.089 4.089 4.105 -0.016
RESID 76 (A): C 179.683 179.683 179.501 0.182
RESID 76 (A): CA 54.376 54.376 53.781 0.595
RESID 76 (A): CB 17.779 17.779 18.151 -0.372
RESID 76 (A): H 8.303 8.303 8.313 -0.010
RESID 77 (R): N 116.451 116.451 118.385 -1.934
RESID 77 (R): HA 4.102 4.102 4.093 0.009
RESID 77 (R): C 177.701 177.701 177.706 -0.005
RESID 77 (R): CA 58.042 58.042 58.604 -0.562
RESID 77 (R): CB 30.008 30.008 30.197 -0.189
RESID 77 (R): H 7.622 7.622 7.627 -0.005
RESID 78 (K): N 118.021 118.021 116.176 1.845
RESID 78 (K): HA 4.239 4.239 4.494 -0.255
RESID 78 (K): C 177.525 177.525 176.528 0.997
RESID 78 (K): CA 56.721 56.721 55.836 0.885
RESID 78 (K): CB 32.213 32.213 33.182 -0.969
RESID 78 (K): H 7.577 7.577 7.492 0.085
RESID 79 (M): N 118.929 118.929 118.039 0.890
RESID 79 (M): HA 4.351 4.351 4.639 -0.288
RESID 79 (M): C 176.322 176.322 176.658 -0.336
RESID 79 (M): CA 56.345 56.345 53.340 3.005
RESID 79 (M): CB 32.946 32.946 31.422 1.524
RESID 79 (M): H 7.772 7.772 7.426 0.346
RESID 80 (K): N 120.686 120.686 120.835 -0.149
RESID 80 (K): HA 4.327 4.327 4.019 0.308
RESID 80 (K): C 176.395 176.395 178.224 -1.829
RESID 80 (K): CA 56.144 56.144 59.806 -3.662
RESID 80 (K): CB 32.808 32.808 32.079 0.729
RESID 80 (K): H 7.955 7.955 8.340 -0.385
RESID 81 (D): N 121.721 121.721 119.118 2.603
RESID 81 (D): HA 4.689 4.689 4.409 0.280
RESID 81 (D): C 176.644 176.644 177.772 -1.128
RESID 81 (D): CA 54.286 54.286 57.409 -3.123
RESID 81 (D): CB 40.793 40.793 40.466 0.327
RESID 81 (D): H 8.341 8.341 8.166 0.175
RESID 82 (T): N 114.594 114.594 114.389 0.205
RESID 82 (T): HA 4.323 4.323 4.105 0.218
RESID 82 (T): C 174.584 174.584 176.429 -1.845
RESID 82 (T): CA 61.955 61.955 66.086 -4.131
RESID 82 (T): CB 69.586 69.586 68.727 0.859
RESID 82 (T): H 8.123 8.123 7.344 0.779
RESID 83 (D): N 123.126 123.126 121.489 1.637
RESID 83 (D): HA 4.699 4.699 4.480 0.219
RESID 83 (D): C 176.674 176.674 178.077 -1.403
RESID 83 (D): CA 54.491 54.491 56.485 -1.994
RESID 83 (D): CB 41.040 41.040 40.578 0.462
RESID 83 (D): H 8.439 8.439 7.767 0.672
RESID 84 (S): N 116.982 116.982 115.613 1.369
RESID 84 (S): HA 4.458 4.458 4.089 0.369
RESID 84 (S): C 175.393 175.393 176.180 -0.787
RESID 84 (S): CA 58.943 58.943 62.028 -3.085
RESID 84 (S): CB 63.550 63.550 62.823 0.727
RESID 84 (S): H 8.418 8.418 7.883 0.535
RESID 85 (E): N 122.632 122.632 120.812 1.820
RESID 85 (E): HA 4.211 4.211 3.961 0.250
RESID 85 (E): C 177.716 177.716 178.546 -0.830
RESID 85 (E): CA 58.539 58.539 59.405 -0.866
RESID 85 (E): CB 29.227 29.227 28.946 0.281
RESID 85 (E): H 8.504 8.504 7.920 0.584
RESID 86 (E): N 119.077 119.077 119.948 -0.871
RESID 86 (E): HA 4.061 4.061 4.204 -0.143
RESID 86 (E): C 178.885 178.885 178.893 -0.008
RESID 86 (E): CA 59.365 59.365 58.203 1.162
RESID 86 (E): CB 29.065 29.065 29.396 -0.331
RESID 86 (E): H 8.333 8.333 7.795 0.538
RESID 87 (E): N 119.138 119.138 121.309 -2.171
RESID 87 (E): HA 4.146 4.146 4.109 0.037
RESID 87 (E): C 179.823 179.823 178.854 0.969
RESID 87 (E): CA 58.910 58.910 59.329 -0.419
RESID 87 (E): CB 29.266 29.266 29.312 -0.046
RESID 87 (E): H 8.130 8.130 8.102 0.028
RESID 88 (L): N 122.103 122.103 120.598 1.505
RESID 88 (L): HA 4.391 4.391 4.176 0.215
RESID 88 (L): C 178.905 178.905 178.756 0.149
RESID 88 (L): CA 57.716 57.716 58.105 -0.389
RESID 88 (L): CB 41.861 41.861 42.039 -0.178
RESID 88 (L): H 8.152 8.152 8.183 -0.031
RESID 89 (R): N 120.092 120.092 118.601 1.491
RESID 89 (R): HA 4.050 4.050 4.029 0.021
RESID 89 (R): C 179.507 179.507 178.922 0.585
RESID 89 (R): CA 59.411 59.411 59.997 -0.586
RESID 89 (R): CB 29.460 29.460 29.952 -0.492
RESID 89 (R): H 8.499 8.499 7.973 0.526
RESID 90 (E): N 119.315 119.315 119.799 -0.484
RESID 90 (E): HA 4.167 4.167 4.176 -0.009
RESID 90 (E): C 178.068 178.068 178.319 -0.251
RESID 90 (E): CA 58.590 58.590 58.956 -0.366
RESID 90 (E): CB 28.929 28.929 29.740 -0.811
RESID 90 (E): H 8.040 8.040 8.127 -0.087
RESID 91 (A): N 121.794 121.794 122.703 -0.909
RESID 91 (A): HA 4.211 4.211 4.111 0.100
RESID 91 (A): C 179.855 179.855 179.275 0.580
RESID 91 (A): CA 54.726 54.726 55.187 -0.461
RESID 91 (A): CB 17.570 17.570 18.456 -0.886
RESID 91 (A): H 7.996 7.996 8.046 -0.050
RESID 92 (F): N 119.368 119.368 118.869 0.499
RESID 92 (F): HA 3.130 3.130 3.951 -0.821
RESID 92 (F): C 176.454 176.454 177.003 -0.549
RESID 92 (F): CA 61.232 61.232 60.942 0.290
RESID 92 (F): CB 38.927 38.927 39.245 -0.318
RESID 92 (F): H 8.360 8.360 8.328 0.032
RESID 93 (R): N 117.178 117.178 119.094 -1.916
RESID 93 (R): HA 3.865 3.865 3.919 -0.054
RESID 93 (R): C 178.421 178.421 177.727 0.694
RESID 93 (R): CA 58.841 58.841 59.188 -0.347
RESID 93 (R): CB 29.906 29.906 30.189 -0.283
RESID 93 (R): H 7.895 7.895 7.384 0.511
RESID 94 (V): N 115.719 115.719 117.930 -2.211
RESID 94 (V): HA 3.600 3.600 3.638 -0.038
RESID 94 (V): C 177.334 177.334 177.804 -0.470
RESID 94 (V): CA 65.032 65.032 66.028 -0.996
RESID 94 (V): CB 31.544 31.544 31.699 -0.155
RESID 94 (V): H 7.541 7.541 8.051 -0.510
RESID 95 (E): N 117.921 117.921 117.122 0.799
RESID 95 (E): HA 4.008 4.008 4.016 -0.008
RESID 95 (E): C 176.953 176.953 176.802 0.151
RESID 95 (E): CA 58.256 58.256 58.505 -0.249
RESID 95 (E): CB 28.687 28.687 30.003 -1.316
RESID 95 (E): H 7.011 7.011 7.518 -0.507
RESID 96 (D): N 117.365 117.365 119.108 -1.743
RESID 96 (D): HA 4.450 4.450 4.633 -0.183
RESID 96 (D): C 177.202 177.202 176.273 0.929
RESID 96 (D): CA 51.473 51.473 53.627 -2.154
RESID 96 (D): CB 38.074 38.074 39.932 -1.858
RESID 96 (D): H 7.626 7.626 7.579 0.047
RESID 97 (K): N 124.733 124.733 123.840 0.893
RESID 97 (K): HA 3.901 3.901 4.061 -0.160
RESID 97 (K): C 178.333 178.333 178.091 0.242
RESID 97 (K): CA 58.605 58.605 57.656 0.949
RESID 97 (K): CB 32.430 32.430 32.508 -0.078
RESID 97 (K): H 7.357 7.357 7.874 -0.517
RESID 98 (D): N 114.048 114.048 115.843 -1.795
RESID 98 (D): HA 4.568 4.568 4.491 0.077
RESID 98 (D): C 177.775 177.775 177.548 0.227
RESID 98 (D): CA 52.657 52.657 54.408 -1.751
RESID 98 (D): CB 39.593 39.593 40.478 -0.885
RESID 98 (D): H 8.352 8.352 8.035 0.317
RESID 99 (G): N 109.454 109.454 108.256 1.198
RESID 99 (G): C 175.082 175.082 175.453 -0.371
RESID 99 (G): CA 46.827 46.827 45.887 0.940
RESID 99 (G): H 7.828 7.828 7.905 -0.077
RESID 100 (N): N 119.607 119.607 119.083 0.524
RESID 100 (N): HA 4.635 4.635 4.603 0.032
RESID 100 (N): C 175.969 175.969 176.410 -0.441
RESID 100 (N): CA 52.483 52.483 52.802 -0.319
RESID 100 (N): CB 37.881 37.881 38.919 -1.038
RESID 100 (N): H 8.334 8.334 8.407 -0.073
RESID 101 (G): N 113.007 113.007 107.508 5.499
RESID 101 (G): C 172.314 172.314 172.909 -0.595
RESID 101 (G): CA 44.682 44.682 45.117 -0.435
RESID 101 (G): H 10.640 10.640 8.088 2.552
RESID 102 (Y): N 115.913 115.913 117.732 -1.819
RESID 102 (Y): HA 5.186 5.186 5.478 -0.292
RESID 102 (Y): C 174.736 174.736 175.200 -0.464
RESID 102 (Y): CA 55.662 55.662 55.293 0.369
RESID 102 (Y): CB 42.801 42.801 40.273 2.528
RESID 102 (Y): H 7.610 7.610 7.934 -0.324
RESID 103 (I): N 127.698 127.698 124.454 3.244
RESID 103 (I): HA 4.816 4.816 4.521 0.295
RESID 103 (I): C 175.634 175.634 176.029 -0.395
RESID 103 (I): CA 60.438 60.438 60.242 0.196
RESID 103 (I): CB 38.919 38.919 38.799 0.120
RESID 103 (I): H 10.228 10.228 8.608 1.620
RESID 104 (S): N 123.581 123.581 122.388 1.193
RESID 104 (S): HA 4.849 4.849 4.994 -0.145
RESID 104 (S): C 175.191 175.191 175.252 -0.061
RESID 104 (S): CA 55.499 55.499 55.417 0.082
RESID 104 (S): CB 66.371 66.371 65.537 0.834
RESID 104 (S): H 8.947 8.947 8.247 0.700
RESID 105 (A): N 122.829 122.829 127.064 -4.235
RESID 105 (A): HA 3.929 3.929 4.074 -0.145
RESID 105 (A): C 179.272 179.272 178.860 0.412
RESID 105 (A): CA 55.660 55.660 55.365 0.294
RESID 105 (A): CB 17.683 17.683 18.592 -0.909
RESID 105 (A): H 9.251 9.251 9.142 0.110
RESID 106 (A): N 118.442 118.442 120.702 -2.260
RESID 106 (A): HA 4.037 4.037 3.860 0.177
RESID 106 (A): C 181.180 181.180 178.575 2.605
RESID 106 (A): CA 54.841 54.841 55.038 -0.197
RESID 106 (A): CB 18.043 18.043 18.043 -0.000
RESID 106 (A): H 8.209 8.209 8.201 0.008
RESID 107 (E): N 118.406 118.406 118.189 0.217
RESID 107 (E): HA 3.992 3.992 4.105 -0.113
RESID 107 (E): C 179.272 179.272 178.684 0.588
RESID 107 (E): CA 59.141 59.141 58.413 0.728
RESID 107 (E): CB 28.756 28.756 29.430 -0.674
RESID 107 (E): H 7.752 7.752 7.679 0.073
RESID 108 (L): N 122.413 122.413 119.812 2.601
RESID 108 (L): HA 4.072 4.072 4.000 0.072
RESID 108 (L): C 178.553 178.553 179.043 -0.490
RESID 108 (L): CA 57.292 57.292 57.879 -0.587
RESID 108 (L): CB 41.443 41.443 41.643 -0.200
RESID 108 (L): H 8.793 8.793 8.036 0.757
RESID 109 (R): N 118.074 118.074 118.372 -0.298
RESID 109 (R): HA 3.857 3.857 4.019 -0.162
RESID 109 (R): C 179.140 179.140 178.878 0.262
RESID 109 (R): CA 59.786 59.786 59.541 0.245
RESID 109 (R): CB 29.824 29.824 30.072 -0.248
RESID 109 (R): H 8.421 8.421 7.430 0.991
RESID 110 (I): N 120.191 120.191 120.207 -0.016
RESID 110 (I): HA 3.787 3.787 4.003 -0.216
RESID 110 (I): C 177.804 177.804 177.609 0.195
RESID 110 (I): CA 64.553 64.553 63.513 1.040
RESID 110 (I): CB 38.058 38.058 38.432 -0.374
RESID 110 (I): H 7.401 7.401 7.400 0.001
RESID 111 (V): N 120.330 120.330 121.621 -1.291
RESID 111 (V): HA 3.763 3.763 3.720 0.043
RESID 111 (V): C 178.802 178.802 177.523 1.279
RESID 111 (V): CA 65.690 65.690 65.526 0.164
RESID 111 (V): CB 31.592 31.592 31.761 -0.169
RESID 111 (V): H 7.907 7.907 7.635 0.272
RESID 112 (M): N 116.794 116.794 117.685 -0.891
RESID 112 (M): HA 4.396 4.396 4.210 0.186
RESID 112 (M): C 178.890 178.890 178.364 0.526
RESID 112 (M): CA 56.719 56.719 57.773 -1.054
RESID 112 (M): CB 30.384 30.384 31.244 -0.860
RESID 112 (M): H 8.355 8.355 8.173 0.182
RESID 113 (T): N 117.282 117.282 109.727 7.555
RESID 113 (T): HA 4.187 4.187 4.285 -0.098
RESID 113 (T): C 178.112 178.112 176.459 1.653
RESID 113 (T): CA 65.902 65.902 64.483 1.419
RESID 113 (T): CB 68.642 68.642 68.728 -0.087
RESID 113 (T): H 8.314 8.314 7.588 0.726
RESID 114 (N): N 122.220 122.220 117.734 4.486
RESID 114 (N): HA 4.592 4.592 4.597 -0.005
RESID 114 (N): C 176.644 176.644 176.603 0.041
RESID 114 (N): CA 55.154 55.154 54.496 0.658
RESID 114 (N): CB 37.596 37.596 38.424 -0.828
RESID 114 (N): H 8.483 8.483 7.430 1.053
RESID 115 (R): N 117.970 117.970 118.443 -0.473
RESID 115 (R): HA 4.429 4.429 4.357 0.072
RESID 115 (R): C 176.366 176.366 177.211 -0.845
RESID 115 (R): CA 56.399 56.399 56.157 0.242
RESID 115 (R): CB 30.500 30.500 30.112 0.388
RESID 115 (R): H 7.776 7.776 7.943 -0.167
RESID 116 (G): N 107.547 107.547 106.246 1.301
RESID 116 (G): C 174.384 174.384 174.616 -0.232
RESID 116 (G): CA 45.207 45.207 45.021 0.186
RESID 116 (G): H 7.968 7.968 7.947 0.021
RESID 117 (E): N 119.975 119.975 121.601 -1.626
RESID 117 (E): HA 4.406 4.406 4.576 -0.170
RESID 117 (E): C 175.558 175.558 175.084 0.474
RESID 117 (E): CA 55.177 55.177 55.070 0.107
RESID 117 (E): CB 30.400 30.400 31.429 -1.029
RESID 117 (E): H 7.934 7.934 8.092 -0.158
RESID 118 (K): N 124.035 124.035 120.635 3.400
RESID 118 (K): HA 4.404 4.404 4.553 -0.149
RESID 118 (K): C 175.441 175.441 175.046 0.395
RESID 118 (K): CA 55.267 55.267 55.560 -0.294
RESID 118 (K): CB 31.850 31.850 34.031 -2.181
RESID 118 (K): H 8.626 8.626 8.340 0.286
RESID 119 (L): N 124.745 124.745 126.798 -2.053
RESID 119 (L): HA 4.770 4.770 4.632 0.138
RESID 119 (L): C 178.127 178.127 176.900 1.227
RESID 119 (L): CA 53.839 53.839 53.396 0.443
RESID 119 (L): CB 44.323 44.323 44.488 -0.165
RESID 119 (L): H 8.140 8.140 8.397 -0.257
RESID 120 (T): N 114.555 114.555 118.196 -3.641
RESID 120 (T): HA 4.477 4.477 4.263 0.214
RESID 120 (T): C 175.514 175.514 175.493 0.021
RESID 120 (T): CA 60.613 60.613 62.409 -1.796
RESID 120 (T): CB 70.902 70.902 70.072 0.830
RESID 120 (T): H 9.220 9.220 8.423 0.797
RESID 121 (D): N 121.128 121.128 122.697 -1.569
RESID 121 (D): HA 4.228 4.228 4.197 0.031
RESID 121 (D): C 178.655 178.655 178.413 0.242
RESID 121 (D): CA 57.752 57.752 57.643 0.109
RESID 121 (D): CB 39.315 39.315 40.259 -0.944
RESID 121 (D): H 8.921 8.921 8.799 0.122
RESID 122 (E): N 119.266 119.266 120.317 -1.051
RESID 122 (E): HA 4.119 4.119 4.077 0.042
RESID 122 (E): C 179.184 179.184 178.709 0.475
RESID 122 (E): CA 59.772 59.772 59.395 0.377
RESID 122 (E): CB 28.866 28.866 29.320 -0.454
RESID 122 (E): H 8.712 8.712 8.588 0.124
RESID 123 (E): N 120.455 120.455 117.782 2.673
RESID 123 (E): HA 4.023 4.023 4.098 -0.075
RESID 123 (E): C 180.123 180.123 179.142 0.981
RESID 123 (E): CA 59.090 59.090 59.037 0.053
RESID 123 (E): CB 30.213 30.213 29.498 0.715
RESID 123 (E): H 7.763 7.763 8.551 -0.788
RESID 124 (V): N 121.726 121.726 114.872 6.854
RESID 124 (V): HA 3.607 3.607 3.782 -0.175
RESID 124 (V): C 177.337 177.337 177.220 0.117
RESID 124 (V): CA 66.732 66.732 65.831 0.901
RESID 124 (V): CB 31.042 31.042 31.730 -0.688
RESID 124 (V): H 8.119 8.119 8.019 0.100
RESID 125 (D): N 119.880 119.880 120.748 -0.868
RESID 125 (D): HA 4.351 4.351 4.332 0.019
RESID 125 (D): C 179.323 179.323 177.802 1.521
RESID 125 (D): CA 57.375 57.375 57.594 -0.219
RESID 125 (D): CB 40.112 40.112 40.880 -0.768
RESID 125 (D): H 8.051 8.051 7.596 0.455
RESID 126 (E): N 119.798 119.798 120.264 -0.466
RESID 126 (E): HA 4.021 4.021 3.952 0.069
RESID 126 (E): C 177.966 177.966 178.646 -0.680
RESID 126 (E): CA 58.973 58.973 59.392 -0.419
RESID 126 (E): CB 29.084 29.084 29.703 -0.619
RESID 126 (E): H 8.047 8.047 8.072 -0.025
RESID 127 (M): N 119.443 119.443 116.520 2.923
RESID 127 (M): HA 4.137 4.137 4.215 -0.078
RESID 127 (M): C 179.859 179.859 178.825 1.034
RESID 127 (M): CA 59.137 59.137 57.682 1.455
RESID 127 (M): CB 32.239 32.239 31.783 0.456
RESID 127 (M): H 7.795 7.795 7.454 0.341
RESID 128 (I): N 120.667 120.667 120.488 0.179
RESID 128 (I): HA 3.521 3.521 3.733 -0.212
RESID 128 (I): C 177.657 177.657 177.862 -0.205
RESID 128 (I): CA 63.812 63.812 64.310 -0.498
RESID 128 (I): CB 35.987 35.987 36.383 -0.396
RESID 128 (I): H 8.158 8.158 7.739 0.419
RESID 129 (R): N 119.725 119.725 119.707 0.018
RESID 129 (R): HA 4.069 4.069 4.066 0.003
RESID 129 (R): C 178.920 178.920 178.148 0.772
RESID 129 (R): CA 59.615 59.615 58.690 0.926
RESID 129 (R): CB 29.882 29.882 30.089 -0.207
RESID 129 (R): H 8.270 8.270 7.466 0.804
RESID 130 (E): N 115.236 115.236 116.445 -1.209
RESID 130 (E): HA 4.094 4.094 4.166 -0.072
RESID 130 (E): C 177.349 177.349 178.246 -0.897
RESID 130 (E): CA 57.900 57.900 58.851 -0.951
RESID 130 (E): CB 29.823 29.823 29.593 0.230
RESID 130 (E): H 7.953 7.953 8.209 -0.256
RESID 131 (T): N 112.585 112.585 112.148 0.437
RESID 131 (T): HA 4.239 4.239 4.281 -0.042
RESID 131 (T): C 174.149 174.149 173.591 0.558
RESID 131 (T): CA 62.887 62.887 63.352 -0.465
RESID 131 (T): CB 69.337 69.337 69.789 -0.452
RESID 131 (T): H 7.465 7.465 7.461 0.004
RESID 132 (D): N 121.237 121.237 119.751 1.486
RESID 132 (D): HA 4.478 4.478 4.773 -0.295
RESID 132 (D): C 175.777 175.777 176.720 -0.943
RESID 132 (D): CA 53.954 53.954 53.297 0.657
RESID 132 (D): CB 40.440 40.440 42.801 -2.361
RESID 132 (D): H 8.070 8.070 7.940 0.130
RESID 133 (I): N 127.244 127.244 119.903 7.341
RESID 133 (I): HA 3.976 3.976 4.279 -0.303
RESID 133 (I): C 177.628 177.628 176.383 1.245
RESID 133 (I): CA 62.866 62.866 62.550 0.316
RESID 133 (I): CB 38.478 38.478 38.485 -0.007
RESID 133 (I): H 8.345 8.345 8.483 -0.138
RESID 134 (D): N 116.893 116.893 121.360 -4.467
RESID 134 (D): HA 4.533 4.533 4.627 -0.094
RESID 134 (D): C 178.259 178.259 177.366 0.893
RESID 134 (D): CA 53.543 53.543 53.235 0.308
RESID 134 (D): CB 39.838 39.838 41.029 -1.191
RESID 134 (D): H 8.297 8.297 8.245 0.052
RESID 135 (G): N 108.287 108.287 109.110 -0.823
RESID 135 (G): C 175.250 175.250 175.025 0.225
RESID 135 (G): CA 47.097 47.097 45.880 1.217
RESID 135 (G): H 7.623 7.623 8.143 -0.520
RESID 136 (D): N 120.541 120.541 119.892 0.649
RESID 136 (D): HA 4.480 4.480 4.559 -0.079
RESID 136 (D): C 177.584 177.584 177.788 -0.204
RESID 136 (D): CA 53.375 53.375 53.571 -0.196
RESID 136 (D): CB 39.893 39.893 41.283 -1.390
RESID 136 (D): H 8.290 8.290 8.189 0.101
RESID 137 (G): N 112.490 112.490 109.067 3.423
RESID 137 (G): C 172.828 172.828 173.334 -0.506
RESID 137 (G): CA 45.470 45.470 44.933 0.537
RESID 137 (G): H 10.224 10.224 8.218 2.006
RESID 138 (Q): N 115.266 115.266 117.991 -2.725
RESID 138 (Q): HA 4.869 4.869 5.319 -0.450
RESID 138 (Q): C 174.677 174.677 174.577 0.100
RESID 138 (Q): CA 52.786 52.786 54.379 -1.593
RESID 138 (Q): CB 31.743 31.743 34.200 -2.457
RESID 138 (Q): H 7.992 7.992 8.272 -0.280
RESID 139 (V): N 125.667 125.667 121.728 3.939
RESID 139 (V): HA 5.112 5.112 4.497 0.615
RESID 139 (V): C 175.763 175.763 175.473 0.290
RESID 139 (V): CA 61.679 61.679 61.593 0.086
RESID 139 (V): CB 33.532 33.532 32.821 0.711
RESID 139 (V): H 9.227 9.227 8.544 0.683
RESID 140 (N): N 128.431 128.431 125.439 2.992
RESID 140 (N): HA 5.274 5.274 5.451 -0.177
RESID 140 (N): C 175.079 175.079 176.638 -1.559
RESID 140 (N): CA 50.666 50.666 52.609 -1.943
RESID 140 (N): CB 38.227 38.227 40.702 -2.475
RESID 140 (N): H 9.360 9.360 7.880 1.480
RESID 141 (Y): N 119.146 119.146 121.334 -2.188
RESID 141 (Y): HA 3.386 3.386 3.711 -0.325
RESID 141 (Y): C 176.092 176.092 177.640 -1.548
RESID 141 (Y): CA 62.058 62.058 62.608 -0.550
RESID 141 (Y): CB 37.359 37.359 38.271 -0.912
RESID 141 (Y): H 8.451 8.451 9.179 -0.728
RESID 142 (E): N 118.431 118.431 118.898 -0.467
RESID 142 (E): HA 3.682 3.682 3.995 -0.313
RESID 142 (E): C 180.226 180.226 178.321 1.905
RESID 142 (E): CA 60.083 60.083 59.986 0.097
RESID 142 (E): CB 28.546 28.546 29.273 -0.727
RESID 142 (E): H 8.097 8.097 8.565 -0.468
RESID 143 (E): N 120.068 120.068 117.820 2.248
RESID 143 (E): HA 3.990 3.990 4.125 -0.135
RESID 143 (E): C 179.060 179.060 178.152 0.908
RESID 143 (E): CA 58.574 58.574 58.024 0.550
RESID 143 (E): CB 29.182 29.182 28.896 0.286
RESID 143 (E): H 8.667 8.667 8.342 0.325
RESID 144 (F): N 123.392 123.392 122.785 0.607
RESID 144 (F): HA 3.967 3.967 4.338 -0.371
RESID 144 (F): C 176.982 176.982 177.439 -0.457
RESID 144 (F): CA 61.446 61.446 61.059 0.387
RESID 144 (F): CB 39.695 39.695 39.404 0.291
RESID 144 (F): H 8.731 8.731 8.226 0.505
RESID 145 (V): N 119.201 119.201 118.149 1.052
RESID 145 (V): HA 3.193 3.193 3.317 -0.124
RESID 145 (V): C 179.228 179.228 177.774 1.454
RESID 145 (V): CA 66.662 66.662 66.069 0.593
RESID 145 (V): CB 31.284 31.284 31.162 0.122
RESID 145 (V): H 8.671 8.671 7.835 0.836
RESID 146 (Q): N 119.252 119.252 117.364 1.888
RESID 146 (Q): HA 3.916 3.916 3.995 -0.079
RESID 146 (Q): C 177.825 177.825 178.153 -0.328
RESID 146 (Q): CA 58.567 58.567 58.617 -0.050
RESID 146 (Q): CB 27.820 27.820 27.910 -0.090
RESID 146 (Q): H 7.767 7.767 7.588 0.179
RESID 147 (R): N 118.529 118.529 119.464 -0.935
RESID 147 (R): HA 4.172 4.172 4.193 -0.021
RESID 147 (R): C 178.112 178.112 177.797 0.315
RESID 147 (R): CA 57.509 57.509 58.422 -0.913
RESID 147 (R): CB 30.114 30.114 29.735 0.379
RESID 147 (R): H 7.628 7.628 7.376 0.252
RESID 148 (M): N 115.755 115.755 115.447 0.308
RESID 148 (M): HA 4.304 4.304 4.122 0.182
RESID 148 (M): C 177.628 177.628 178.104 -0.476
RESID 148 (M): CA 55.489 55.489 57.364 -1.875
RESID 148 (M): CB 31.773 31.773 32.284 -0.511
RESID 148 (M): H 8.003 8.003 7.554 0.449
RESID 149 (T): N 110.062 110.062 113.712 -3.650
RESID 149 (T): HA 4.349 4.349 4.157 0.192
RESID 149 (T): C 174.149 174.149 174.559 -0.410
RESID 149 (T): CA 61.775 61.775 64.357 -2.582
RESID 149 (T): CB 69.780 69.780 69.604 0.176
RESID 149 (T): H 7.682 7.682 7.717 -0.035
RESID 150 (A): N 126.503 126.503 121.078 5.425
RESID 150 (A): HA 4.330 4.330 4.469 -0.139
RESID 150 (A): CA 52.535 52.535 52.060 0.475
RESID 150 (A): CB 18.734 18.734 20.459 -1.726
RESID 150 (A): H 7.651 7.651 7.776 -0.125
N HA C CA CB H
RESID 3 (M): -0.231 -0.254 0.645 -0.057 -1.082 0.148
RESID 4 (A): 1.079 0.020 -0.548 -0.403 0.008 0.127
RESID 5 (D): -0.026 -0.063 -0.664 -0.114 -0.687 -0.081
RESID 6 (Q): -1.105 0.004 0.204 0.271 1.585 -0.464
RESID 7 (L): 0.977 0.383 0.040 -0.408 0.781 0.449
RESID 8 (T): 3.524 -0.065 -0.029 -0.044 0.205 0.881
RESID 9 (E): -1.292 -0.038 1.063 0.323 -0.336 -0.018
RESID 10 (E): 0.480 0.037 0.442 0.366 0.032 0.081
RESID 11 (Q): 0.912 -0.265 -0.171 0.162 0.287 0.326
RESID 12 (I): -0.568 -0.130 0.086 1.372 -0.191 0.445
RESID 13 (A): -1.324 0.259 1.394 -0.555 -0.368 0.038
RESID 14 (E): 1.179 0.066 0.992 0.058 -0.569 -0.007
RESID 15 (F): 2.195 0.510 1.128 -0.317 -1.310 0.367
RESID 16 (K): 3.682 0.512 1.060 0.953 0.052 0.931
RESID 17 (E): 0.758 0.004 0.924 0.521 -0.284 -0.132
RESID 18 (A): 0.469 0.501 0.447 0.528 -0.003 0.204
RESID 19 (F): 0.861 -0.134 0.192 0.966 0.235 1.173
RESID 20 (S): -2.046 0.106 -0.740 -0.306 -0.382 0.310
RESID 21 (L): -0.442 -0.062 -0.028 -0.300 -0.768 0.013
RESID 22 (F): 1.379 -0.078 -0.149 2.142 2.212 -0.126
RESID 23 (D): -2.412 -0.302 0.220 -1.076 -0.820 0.033
RESID 24 (K): 1.484 -0.032 0.417 -0.384 -0.097 -0.069
RESID 25 (D): -1.397 0.132 0.248 -1.376 -0.919 0.312
RESID 26 (G): 0.076 ----- 0.011 0.813 ----- 0.166
RESID 27 (D): 0.848 -0.138 -0.290 0.166 -1.175 -0.095
RESID 28 (G): 3.843 ----- -0.150 -0.158 ----- 2.181
RESID 29 (T): 1.135 0.044 -0.455 -1.151 0.761 -0.298
RESID 30 (I): -0.868 0.416 -0.206 -0.310 1.652 0.755
RESID 31 (T): -6.600 0.288 -0.044 -3.481 2.230 -0.218
RESID 32 (T): -3.823 -0.011 0.649 -0.533 -1.347 0.203
RESID 33 (K): -0.303 0.149 1.196 -0.815 0.047 -0.678
RESID 34 (E): 2.491 0.063 -0.133 0.074 0.171 0.004
RESID 35 (L): 0.169 -0.026 -0.074 0.466 0.904 0.442
RESID 36 (G): 22.427 ----- -0.810 0.755 ----- 0.502
RESID 37 (T): 0.104 0.026 0.832 -0.149 -0.443 -0.011
RESID 38 (V): 0.390 0.009 1.671 0.158 -0.187 0.597
RESID 39 (M): 0.881 0.082 0.835 1.696 0.025 0.735
RESID 40 (R): -0.446 0.789 1.909 -0.619 -1.086 0.454
RESID 41 (S): 3.510 0.127 -0.731 0.496 -0.532 0.389
RESID 42 (L): 0.405 0.128 0.607 -0.675 -0.219 -0.205
RESID 43 (G): -0.458 ----- -0.056 0.152 ----- 0.363
RESID 44 (Q): -3.061 0.152 -0.357 0.175 1.393 0.061
RESID 45 (N): -7.632 0.562 ----- -1.405 -0.046 0.400
RESID 46 (P): ----- -0.119 2.129 0.170 -2.755 -----
RESID 47 (T): -0.917 -0.152 -0.922 0.385 0.468 0.380
RESID 48 (E): -5.604 -0.017 1.113 -0.345 -0.442 -0.196
RESID 49 (A): -1.266 0.084 0.534 -0.251 -0.414 0.670
RESID 50 (E): -0.077 -0.013 1.014 -0.221 -0.163 0.029
RESID 51 (L): 1.985 -0.125 -0.993 1.191 1.301 0.791
RESID 52 (Q): -1.382 -0.150 0.829 -0.501 -0.164 -0.159
RESID 53 (D): -0.215 -0.066 0.219 0.346 -0.780 0.343
RESID 54 (M): 1.680 -0.211 0.534 0.285 0.082 0.394
RESID 55 (I): -2.954 -0.273 -0.072 -0.248 -0.986 0.592
RESID 56 (N): -1.232 -0.082 0.328 -0.475 -0.538 0.140
RESID 57 (E): -1.522 -0.248 -0.129 0.334 0.205 -0.061
RESID 58 (V): -10.510 0.435 -0.225 -3.469 -0.176 -0.212
RESID 59 (D): 0.727 0.066 0.140 -1.457 -1.038 -0.259
RESID 60 (A): -21.004 0.101 0.136 -0.103 -0.256 0.270
RESID 61 (D): -4.130 0.067 0.176 -1.435 -1.518 -0.137
RESID 62 (G): -1.579 ----- 0.384 1.510 ----- -0.873
RESID 63 (N): -0.078 -0.091 0.323 -0.472 -2.012 -0.388
RESID 64 (G): 4.168 ----- -0.067 0.246 ----- 1.758
RESID 65 (T): -4.516 0.062 0.115 -1.993 -0.584 -0.443
RESID 66 (I): -1.341 0.725 -0.136 -1.578 1.554 0.432
RESID 67 (D): -0.366 0.496 -0.892 -3.140 -1.592 0.179
RESID 68 (F): -3.078 0.097 ----- 1.187 -1.044 0.129
RESID 69 (P): ----- -0.087 1.204 0.765 -0.361 -----
RESID 70 (E): -0.857 0.012 0.238 -0.821 0.036 -0.212
RESID 71 (F): 1.014 -0.386 0.102 -0.445 0.038 0.468
RESID 72 (L): 1.628 -0.509 1.393 0.756 -0.710 0.290
RESID 73 (T): 2.052 -0.307 0.123 1.008 -1.138 0.395
RESID 74 (M): -0.963 -0.433 -0.332 0.603 0.298 -0.290
RESID 75 (M): -0.121 -0.279 1.004 -2.307 -0.469 -0.156
RESID 76 (A): 0.805 -0.016 0.182 0.595 -0.372 -0.010
RESID 77 (R): -1.934 0.009 -0.005 -0.562 -0.189 -0.005
RESID 78 (K): 1.845 -0.255 0.997 0.885 -0.969 0.085
RESID 79 (M): 0.890 -0.288 -0.336 3.005 1.524 0.346
RESID 80 (K): -0.149 0.308 -1.829 -3.662 0.729 -0.385
RESID 81 (D): 2.603 0.280 -1.128 -3.123 0.327 0.175
RESID 82 (T): 0.205 0.218 -1.845 -4.131 0.859 0.779
RESID 83 (D): 1.637 0.219 -1.403 -1.994 0.462 0.672
RESID 84 (S): 1.369 0.369 -0.787 -3.085 0.727 0.535
RESID 85 (E): 1.820 0.250 -0.830 -0.866 0.281 0.584
RESID 86 (E): -0.871 -0.143 -0.008 1.162 -0.331 0.538
RESID 87 (E): -2.171 0.037 0.969 -0.419 -0.046 0.028
RESID 88 (L): 1.505 0.215 0.149 -0.389 -0.178 -0.031
RESID 89 (R): 1.491 0.021 0.585 -0.586 -0.492 0.526
RESID 90 (E): -0.484 -0.009 -0.251 -0.366 -0.811 -0.087
RESID 91 (A): -0.909 0.100 0.580 -0.461 -0.886 -0.050
RESID 92 (F): 0.499 -0.821 -0.549 0.290 -0.318 0.032
RESID 93 (R): -1.916 -0.054 0.694 -0.347 -0.283 0.511
RESID 94 (V): -2.211 -0.038 -0.470 -0.996 -0.155 -0.510
RESID 95 (E): 0.799 -0.008 0.151 -0.249 -1.316 -0.507
RESID 96 (D): -1.743 -0.183 0.929 -2.154 -1.858 0.047
RESID 97 (K): 0.893 -0.160 0.242 0.949 -0.078 -0.517
RESID 98 (D): -1.795 0.077 0.227 -1.751 -0.885 0.317
RESID 99 (G): 1.198 ----- -0.371 0.940 ----- -0.077
RESID 100 (N): 0.524 0.032 -0.441 -0.319 -1.038 -0.073
RESID 101 (G): 5.499 ----- -0.595 -0.435 ----- 2.552
RESID 102 (Y): -1.819 -0.292 -0.464 0.369 2.528 -0.324
RESID 103 (I): 3.244 0.295 -0.395 0.196 0.120 1.620
RESID 104 (S): 1.193 -0.145 -0.061 0.082 0.834 0.700
RESID 105 (A): -4.235 -0.145 0.412 0.294 -0.909 0.110
RESID 106 (A): -2.260 0.177 2.605 -0.197 -0.000 0.008
RESID 107 (E): 0.217 -0.113 0.588 0.728 -0.674 0.073
RESID 108 (L): 2.601 0.072 -0.490 -0.587 -0.200 0.757
RESID 109 (R): -0.298 -0.162 0.262 0.245 -0.248 0.991
RESID 110 (I): -0.016 -0.216 0.195 1.040 -0.374 0.001
RESID 111 (V): -1.291 0.043 1.279 0.164 -0.169 0.272
RESID 112 (M): -0.891 0.186 0.526 -1.054 -0.860 0.182
RESID 113 (T): 7.555 -0.098 1.653 1.419 -0.087 0.726
RESID 114 (N): 4.486 -0.005 0.041 0.658 -0.828 1.053
RESID 115 (R): -0.473 0.072 -0.845 0.242 0.388 -0.167
RESID 116 (G): 1.301 ----- -0.232 0.186 ----- 0.021
RESID 117 (E): -1.626 -0.170 0.474 0.107 -1.029 -0.158
RESID 118 (K): 3.400 -0.149 0.395 -0.294 -2.181 0.286
RESID 119 (L): -2.053 0.138 1.227 0.443 -0.165 -0.257
RESID 120 (T): -3.641 0.214 0.021 -1.796 0.830 0.797
RESID 121 (D): -1.569 0.031 0.242 0.109 -0.944 0.122
RESID 122 (E): -1.051 0.042 0.475 0.377 -0.454 0.124
RESID 123 (E): 2.673 -0.075 0.981 0.053 0.715 -0.788
RESID 124 (V): 6.854 -0.175 0.117 0.901 -0.688 0.100
RESID 125 (D): -0.868 0.019 1.521 -0.219 -0.768 0.455
RESID 126 (E): -0.466 0.069 -0.680 -0.419 -0.619 -0.025
RESID 127 (M): 2.923 -0.078 1.034 1.455 0.456 0.341
RESID 128 (I): 0.179 -0.212 -0.205 -0.498 -0.396 0.419
RESID 129 (R): 0.018 0.003 0.772 0.926 -0.207 0.804
RESID 130 (E): -1.209 -0.072 -0.897 -0.951 0.230 -0.256
RESID 131 (T): 0.437 -0.042 0.558 -0.465 -0.452 0.004
RESID 132 (D): 1.486 -0.295 -0.943 0.657 -2.361 0.130
RESID 133 (I): 7.341 -0.303 1.245 0.316 -0.007 -0.138
RESID 134 (D): -4.467 -0.094 0.893 0.308 -1.191 0.052
RESID 135 (G): -0.823 ----- 0.225 1.217 ----- -0.520
RESID 136 (D): 0.649 -0.079 -0.204 -0.196 -1.390 0.101
RESID 137 (G): 3.423 ----- -0.506 0.537 ----- 2.006
RESID 138 (Q): -2.725 -0.450 0.100 -1.593 -2.457 -0.280
RESID 139 (V): 3.939 0.615 0.290 0.086 0.711 0.683
RESID 140 (N): 2.992 -0.177 -1.559 -1.943 -2.475 1.480
RESID 141 (Y): -2.188 -0.325 -1.548 -0.550 -0.912 -0.728
RESID 142 (E): -0.467 -0.313 1.905 0.097 -0.727 -0.468
RESID 143 (E): 2.248 -0.135 0.908 0.550 0.286 0.325
RESID 144 (F): 0.607 -0.371 -0.457 0.387 0.291 0.505
RESID 145 (V): 1.052 -0.124 1.454 0.593 0.122 0.836
RESID 146 (Q): 1.888 -0.079 -0.328 -0.050 -0.090 0.179
RESID 147 (R): -0.935 -0.021 0.315 -0.913 0.379 0.252
RESID 148 (M): 0.308 0.182 -0.476 -1.875 -0.511 0.449
RESID 149 (T): -3.650 0.192 -0.410 -2.582 0.176 -0.035
RESID 150 (A): 5.425 -0.139 ----- 0.475 -1.726 -0.125
DATA CS_STAT_INFO N RMS: 3.607 ppm Count: 146 Average Difference: -0.066 +/- 3.619 ppm
DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 160 Average Difference: -0.035 +/- 0.260 ppm
DATA CS_STAT_INFO C RMS: 0.801 ppm Count: 146 Average Difference: -0.191 +/- 0.781 ppm
DATA CS_STAT_INFO CA RMS: 1.154 ppm Count: 149 Average Difference: 0.216 +/- 1.137 ppm
DATA CS_STAT_INFO CB RMS: 0.939 ppm Count: 138 Average Difference: 0.257 +/- 0.907 ppm
DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 147 Average Difference: -0.221 +/- 0.529 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.421 4.421 4.620 -0.199
RESID 2 (L): C 177.129 177.129 176.138 0.991
RESID 2 (L): CA 55.122 55.122 54.477 0.645
RESID 2 (L): CB 42.453 42.453 42.483 -0.030
RESID 2 (L): H 8.641 8.641 8.433 0.208
RESID 3 (M): N 120.143 120.143 118.156 1.987
RESID 3 (M): HA 4.451 4.451 4.667 -0.216
RESID 3 (M): C 176.835 176.835 176.031 0.804
RESID 3 (M): CA 55.160 55.160 56.594 -1.434
RESID 3 (M): CB 32.584 32.584 33.452 -0.868
RESID 3 (M): H 8.396 8.396 8.181 0.215
RESID 4 (A): N 123.344 123.344 121.811 1.533
RESID 4 (A): HA 4.060 4.060 4.199 -0.139
RESID 4 (A): C 177.922 177.922 177.737 0.185
RESID 4 (A): CA 53.550 53.550 53.721 -0.171
RESID 4 (A): CB 18.556 18.556 18.317 0.239
RESID 4 (A): H 8.396 8.396 8.302 0.094
RESID 5 (D): N 116.052 116.052 117.181 -1.129
RESID 5 (D): HA 4.509 4.509 4.519 -0.010
RESID 5 (D): C 176.366 176.366 177.469 -1.103
RESID 5 (D): CA 54.623 54.623 56.169 -1.546
RESID 5 (D): CB 40.263 40.263 40.562 -0.299
RESID 5 (D): H 8.114 8.114 8.587 -0.473
RESID 6 (Q): N 117.717 117.717 118.313 -0.596
RESID 6 (Q): HA 4.377 4.377 4.258 0.119
RESID 6 (Q): C 175.842 175.842 175.877 -0.035
RESID 6 (Q): CA 55.311 55.311 57.059 -1.748
RESID 6 (Q): CB 29.590 29.590 29.578 0.013
RESID 6 (Q): H 7.935 7.935 7.737 0.198
RESID 7 (L): N 121.086 121.086 114.712 6.374
RESID 7 (L): HA 4.676 4.676 4.944 -0.268
RESID 7 (L): C 177.496 177.496 175.402 2.094
RESID 7 (L): CA 54.065 54.065 52.876 1.189
RESID 7 (L): CB 43.268 43.268 44.771 -1.503
RESID 7 (L): H 7.713 7.713 7.538 0.175
RESID 8 (T): N 112.688 112.688 108.399 4.289
RESID 8 (T): HA 4.475 4.475 4.692 -0.217
RESID 8 (T): C 175.511 175.511 175.768 -0.257
RESID 8 (T): CA 60.256 60.256 59.947 0.309
RESID 8 (T): CB 71.019 71.019 71.146 -0.127
RESID 8 (T): H 8.800 8.800 8.124 0.676
RESID 9 (E): N 120.380 120.380 119.754 0.626
RESID 9 (E): HA 3.980 3.980 4.088 -0.108
RESID 9 (E): C 179.492 179.492 178.681 0.811
RESID 9 (E): CA 59.926 59.926 60.110 -0.184
RESID 9 (E): CB 28.925 28.925 29.505 -0.580
RESID 9 (E): H 9.040 9.040 9.015 0.025
RESID 10 (E): N 119.361 119.361 118.587 0.774
RESID 10 (E): HA 4.074 4.074 4.093 -0.019
RESID 10 (E): C 179.185 179.185 178.961 0.224
RESID 10 (E): CA 59.767 59.767 58.943 0.824
RESID 10 (E): CB 28.796 28.796 28.933 -0.137
RESID 10 (E): H 8.729 8.729 8.547 0.182
RESID 11 (Q): N 120.302 120.302 119.484 0.818
RESID 11 (Q): HA 3.868 3.868 4.355 -0.487
RESID 11 (Q): C 178.318 178.318 178.900 -0.582
RESID 11 (Q): CA 58.384 58.384 58.180 0.204
RESID 11 (Q): CB 28.885 28.885 29.592 -0.707
RESID 11 (Q): H 7.747 7.747 7.604 0.143
RESID 12 (I): N 119.533 119.533 120.890 -1.357
RESID 12 (I): HA 3.718 3.718 3.946 -0.228
RESID 12 (I): C 177.731 177.731 177.887 -0.156
RESID 12 (I): CA 65.959 65.959 65.174 0.785
RESID 12 (I): CB 37.511 37.511 37.744 -0.233
RESID 12 (I): H 8.456 8.456 8.484 -0.028
RESID 13 (A): N 121.161 121.161 122.858 -1.697
RESID 13 (A): HA 4.139 4.139 3.969 0.170
RESID 13 (A): C 181.019 181.019 179.648 1.371
RESID 13 (A): CA 55.123 55.123 55.537 -0.414
RESID 13 (A): CB 17.504 17.504 18.106 -0.602
RESID 13 (A): H 8.018 8.018 8.143 -0.125
RESID 14 (E): N 119.619 119.619 118.726 0.893
RESID 14 (E): HA 4.164 4.164 4.048 0.116
RESID 14 (E): C 180.534 180.534 179.454 1.080
RESID 14 (E): CA 59.124 59.124 58.836 0.288
RESID 14 (E): CB 28.853 28.853 29.451 -0.598
RESID 14 (E): H 7.792 7.792 7.804 -0.012
RESID 15 (F): N 120.089 120.089 119.407 0.682
RESID 15 (F): HA 5.064 5.064 4.593 0.471
RESID 15 (F): C 178.700 178.700 177.864 0.836
RESID 15 (F): CA 58.857 58.857 61.551 -2.694
RESID 15 (F): CB 37.476 37.476 39.286 -1.810
RESID 15 (F): H 8.587 8.587 8.262 0.325
RESID 16 (K): N 123.715 123.715 121.046 2.669
RESID 16 (K): HA 4.045 4.045 4.017 0.028
RESID 16 (K): C 179.327 179.327 178.842 0.485
RESID 16 (K): CA 59.870 59.870 60.035 -0.165
RESID 16 (K): CB 31.573 31.573 32.117 -0.544
RESID 16 (K): H 9.256 9.256 8.628 0.628
RESID 17 (E): N 120.262 120.262 118.869 1.393
RESID 17 (E): HA 4.156 4.156 4.157 -0.001
RESID 17 (E): C 179.456 179.456 178.996 0.460
RESID 17 (E): CA 59.007 59.007 58.905 0.102
RESID 17 (E): CB 28.809 28.809 29.106 -0.297
RESID 17 (E): H 7.774 7.774 8.106 -0.332
RESID 18 (A): N 122.590 122.590 122.474 0.116
RESID 18 (A): HA 4.315 4.315 4.289 0.026
RESID 18 (A): C 179.060 179.060 179.969 -0.909
RESID 18 (A): CA 54.829 54.829 55.017 -0.188
RESID 18 (A): CB 17.798 17.798 18.557 -0.759
RESID 18 (A): H 8.001 8.001 8.067 -0.066
RESID 19 (F): N 119.363 119.363 119.451 -0.088
RESID 19 (F): HA 3.234 3.234 4.123 -0.889
RESID 19 (F): C 177.290 177.290 177.290 0.000
RESID 19 (F): CA 61.757 61.757 60.251 1.506
RESID 19 (F): CB 39.138 39.138 39.081 0.057
RESID 19 (F): H 8.859 8.859 8.278 0.581
RESID 20 (S): N 112.556 112.556 115.412 -2.856
RESID 20 (S): HA 4.142 4.142 4.266 -0.124
RESID 20 (S): C 174.955 174.955 176.152 -1.197
RESID 20 (S): CA 61.007 61.007 61.741 -0.734
RESID 20 (S): CB 62.960 62.960 63.327 -0.367
RESID 20 (S): H 7.934 7.934 8.174 -0.240
RESID 21 (L): N 120.816 120.816 121.364 -0.548
RESID 21 (L): HA 4.016 4.016 4.139 -0.123
RESID 21 (L): C 178.010 178.010 178.349 -0.339
RESID 21 (L): CA 56.795 56.795 57.246 -0.451
RESID 21 (L): CB 41.132 41.132 42.197 -1.065
RESID 21 (L): H 7.434 7.434 7.685 -0.251
RESID 22 (F): N 115.049 115.049 117.401 -2.352
RESID 22 (F): HA 4.244 4.244 4.255 -0.011
RESID 22 (F): C 176.762 176.762 176.352 0.410
RESID 22 (F): CA 59.020 59.020 60.395 -1.375
RESID 22 (F): CB 40.730 40.730 39.859 0.870
RESID 22 (F): H 7.326 7.326 7.726 -0.400
RESID 23 (D): N 117.496 117.496 118.670 -1.174
RESID 23 (D): HA 4.551 4.551 4.904 -0.353
RESID 23 (D): C 177.167 177.167 176.119 1.048
RESID 23 (D): CA 52.041 52.041 53.044 -1.004
RESID 23 (D): CB 38.598 38.598 39.958 -1.360
RESID 23 (D): H 7.851 7.851 7.979 -0.128
RESID 24 (K): N 124.470 124.470 124.531 -0.061
RESID 24 (K): HA 3.984 3.984 3.980 0.004
RESID 24 (K): C 178.127 178.127 177.962 0.165
RESID 24 (K): CA 58.158 58.158 58.416 -0.258
RESID 24 (K): CB 32.383 32.383 32.247 0.136
RESID 24 (K): H 7.687 7.687 7.767 -0.080
RESID 25 (D): N 113.822 113.822 116.479 -2.657
RESID 25 (D): HA 4.606 4.606 4.461 0.145
RESID 25 (D): C 177.687 177.687 177.471 0.216
RESID 25 (D): CA 52.459 52.459 53.977 -1.518
RESID 25 (D): CB 39.191 39.191 39.813 -0.622
RESID 25 (D): H 8.067 8.067 7.848 0.219
RESID 26 (G): N 109.208 109.208 108.933 0.275
RESID 26 (G): C 175.132 175.132 175.218 -0.086
RESID 26 (G): CA 46.874 46.874 46.119 0.755
RESID 26 (G): H 7.698 7.698 7.561 0.137
RESID 27 (D): N 120.603 120.603 119.967 0.636
RESID 27 (D): HA 4.523 4.523 4.636 -0.113
RESID 27 (D): C 177.452 177.452 177.791 -0.339
RESID 27 (D): CA 53.493 53.493 53.421 0.072
RESID 27 (D): CB 40.248 40.248 41.280 -1.032
RESID 27 (D): H 8.397 8.397 8.471 -0.074
RESID 28 (G): N 113.187 113.187 109.434 3.753
RESID 28 (G): C 173.679 173.679 173.705 -0.026
RESID 28 (G): CA 45.181 45.181 45.328 -0.147
RESID 28 (G): H 10.648 10.648 8.538 2.110
RESID 29 (T): N 112.865 112.865 110.348 2.517
RESID 29 (T): HA 5.310 5.310 5.241 0.069
RESID 29 (T): C 172.872 172.872 173.482 -0.610
RESID 29 (T): CA 59.764 59.764 60.476 -0.712
RESID 29 (T): CB 72.319 72.319 71.996 0.323
RESID 29 (T): H 8.144 8.144 8.569 -0.425
RESID 30 (I): N 127.035 127.035 126.637 0.398
RESID 30 (I): HA 4.980 4.980 4.662 0.318
RESID 30 (I): C 176.072 176.072 176.500 -0.428
RESID 30 (I): CA 60.144 60.144 60.347 -0.203
RESID 30 (I): CB 39.302 39.302 37.842 1.460
RESID 30 (I): H 9.821 9.821 8.836 0.985
RESID 31 (T): N 116.509 116.509 118.251 -1.742
RESID 31 (T): HA 4.800 4.800 4.653 0.147
RESID 31 (T): C 176.542 176.542 176.529 0.013
RESID 31 (T): CA 59.396 59.396 60.673 -1.277
RESID 31 (T): CB 72.162 72.162 70.469 1.693
RESID 31 (T): H 8.469 8.469 8.754 -0.285
RESID 32 (T): N 112.790 112.790 113.519 -0.729
RESID 32 (T): HA 3.803 3.803 3.919 -0.116
RESID 32 (T): C 177.188 177.188 176.392 0.796
RESID 32 (T): CA 66.253 66.253 66.445 -0.192
RESID 32 (T): CB 67.459 67.459 68.542 -1.083
RESID 32 (T): H 9.128 9.128 9.011 0.117
RESID 33 (K): N 120.844 120.844 122.683 -1.839
RESID 33 (K): HA 4.148 4.148 4.038 0.110
RESID 33 (K): C 179.880 179.880 178.236 1.644
RESID 33 (K): CA 58.939 58.939 59.431 -0.492
RESID 33 (K): CB 32.235 32.235 32.214 0.021
RESID 33 (K): H 7.695 7.695 8.094 -0.399
RESID 34 (E): N 121.463 121.463 119.236 2.227
RESID 34 (E): HA 4.068 4.068 4.082 -0.014
RESID 34 (E): C 179.140 179.140 179.290 -0.150
RESID 34 (E): CA 59.139 59.139 59.137 0.002
RESID 34 (E): CB 29.545 29.545 29.714 -0.169
RESID 34 (E): H 7.687 7.687 7.487 0.200
RESID 35 (L): N 120.583 120.583 120.851 -0.268
RESID 35 (L): HA 4.123 4.123 4.172 -0.049
RESID 35 (L): C 178.934 178.934 178.970 -0.036
RESID 35 (L): CA 57.827 57.827 58.249 -0.422
RESID 35 (L): CB 42.380 42.380 41.769 0.611
RESID 35 (L): H 8.745 8.745 8.617 0.128
RESID 36 (G): N 128.127 128.127 104.888 23.239
RESID 36 (G): C 175.177 175.177 176.135 -0.958
RESID 36 (G): CA 48.003 48.003 47.314 0.689
RESID 36 (G): H 8.670 8.670 8.214 0.456
RESID 37 (T): N 117.925 117.925 119.221 -1.296
RESID 37 (T): HA 3.938 3.938 4.017 -0.079
RESID 37 (T): C 177.137 177.137 176.671 0.466
RESID 37 (T): CA 66.648 66.648 66.545 0.103
RESID 37 (T): CB 68.383 68.383 68.837 -0.454
RESID 37 (T): H 7.930 7.930 7.735 0.195
RESID 38 (V): N 122.046 122.046 121.892 0.154
RESID 38 (V): HA 3.523 3.523 3.514 0.009
RESID 38 (V): C 179.243 179.243 177.997 1.246
RESID 38 (V): CA 65.962 65.962 66.106 -0.144
RESID 38 (V): CB 31.070 31.070 30.600 0.470
RESID 38 (V): H 7.643 7.643 7.833 -0.190
RESID 39 (M): N 118.442 118.442 117.378 1.064
RESID 39 (M): HA 4.133 4.133 4.054 0.079
RESID 39 (M): C 179.125 179.125 178.495 0.630
RESID 39 (M): CA 58.886 58.886 58.059 0.827
RESID 39 (M): CB 31.211 31.211 31.027 0.184
RESID 39 (M): H 8.497 8.497 8.413 0.084
RESID 40 (R): N 118.929 118.929 119.471 -0.542
RESID 40 (R): HA 4.833 4.833 4.263 0.570
RESID 40 (R): C 181.224 181.224 179.545 1.679
RESID 40 (R): CA 58.886 58.886 59.248 -0.361
RESID 40 (R): CB 28.835 28.835 29.975 -1.140
RESID 40 (R): H 8.536 8.536 7.801 0.735
RESID 41 (S): N 118.832 118.832 114.874 3.958
RESID 41 (S): HA 4.425 4.425 4.282 0.143
RESID 41 (S): C 174.839 174.839 176.058 -1.219
RESID 41 (S): CA 61.249 61.249 60.490 0.759
RESID 41 (S): CB 62.464 62.464 63.068 -0.604
RESID 41 (S): H 7.925 7.925 7.767 0.158
RESID 42 (L): N 120.676 120.676 120.844 -0.168
RESID 42 (L): HA 4.517 4.517 4.310 0.207
RESID 42 (L): C 177.540 177.540 177.230 0.310
RESID 42 (L): CA 54.232 54.232 54.874 -0.642
RESID 42 (L): CB 41.670 41.670 41.619 0.051
RESID 42 (L): H 7.395 7.395 7.608 -0.213
RESID 43 (G): N 106.840 106.840 107.108 -0.268
RESID 43 (G): C 174.384 174.384 174.763 -0.379
RESID 43 (G): CA 45.308 45.308 44.762 0.546
RESID 43 (G): H 7.885 7.885 7.646 0.239
RESID 44 (Q): N 118.414 118.414 120.874 -2.460
RESID 44 (Q): HA 4.502 4.502 4.329 0.173
RESID 44 (Q): C 174.134 174.134 174.903 -0.769
RESID 44 (Q): CA 54.184 54.184 55.471 -1.286
RESID 44 (Q): CB 30.274 30.274 29.781 0.493
RESID 44 (Q): H 7.805 7.805 7.831 -0.026
RESID 45 (N): N 116.265 116.265 117.436 -1.171
RESID 45 (N): HA 5.201 5.201 5.011 0.190
RESID 45 (N): CA 50.957 50.957 50.918 0.039
RESID 45 (N): CB 38.909 38.909 38.798 0.111
RESID 45 (N): H 8.733 8.733 8.512 0.221
RESID 46 (P): HA 4.787 4.787 4.914 -0.127
RESID 46 (P): C 177.745 177.745 176.320 1.425
RESID 46 (P): CA 62.105 62.105 62.205 -0.100
RESID 46 (P): CB 31.703 31.703 33.094 -1.391
RESID 47 (T): N 112.958 112.958 114.245 -1.287
RESID 47 (T): HA 4.451 4.451 4.600 -0.149
RESID 47 (T): C 175.159 175.159 175.908 -0.749
RESID 47 (T): CA 60.078 60.078 59.397 0.681
RESID 47 (T): CB 71.001 71.001 71.541 -0.540
RESID 47 (T): H 8.767 8.767 8.414 0.353
RESID 48 (E): N 120.607 120.607 127.578 -6.971
RESID 48 (E): HA 4.006 4.006 3.957 0.049
RESID 48 (E): C 178.949 178.949 177.348 1.601
RESID 48 (E): CA 59.741 59.741 59.091 0.650
RESID 48 (E): CB 28.692 28.692 28.875 -0.183
RESID 48 (E): H 8.824 8.824 9.009 -0.185
RESID 49 (A): N 120.678 120.678 122.622 -1.944
RESID 49 (A): HA 4.119 4.119 4.030 0.089
RESID 49 (A): C 180.226 180.226 179.766 0.460
RESID 49 (A): CA 54.716 54.716 54.855 -0.139
RESID 49 (A): CB 17.873 17.873 18.196 -0.323
RESID 49 (A): H 8.279 8.279 7.820 0.459
RESID 50 (E): N 118.703 118.703 118.425 0.278
RESID 50 (E): HA 4.052 4.052 4.275 -0.223
RESID 50 (E): C 180.182 180.182 179.224 0.958
RESID 50 (E): CA 58.857 58.857 58.777 0.080
RESID 50 (E): CB 29.368 29.368 29.593 -0.225
RESID 50 (E): H 7.712 7.712 7.859 -0.147
RESID 51 (L): N 120.420 120.420 118.619 1.801
RESID 51 (L): HA 4.094 4.094 4.209 -0.115
RESID 51 (L): C 178.494 178.494 179.379 -0.885
RESID 51 (L): CA 57.679 57.679 56.472 1.206
RESID 51 (L): CB 42.056 42.056 40.599 1.457
RESID 51 (L): H 8.192 8.192 7.437 0.755
RESID 52 (Q): N 118.200 118.200 119.523 -1.323
RESID 52 (Q): HA 3.838 3.838 3.996 -0.158
RESID 52 (Q): C 178.518 178.518 177.767 0.751
RESID 52 (Q): CA 58.197 58.197 58.904 -0.707
RESID 52 (Q): CB 27.904 27.904 27.997 -0.093
RESID 52 (Q): H 8.212 8.212 7.944 0.268
RESID 53 (D): N 119.922 119.922 119.494 0.428
RESID 53 (D): HA 4.430 4.430 4.444 -0.014
RESID 53 (D): C 178.635 178.635 178.562 0.073
RESID 53 (D): CA 57.262 57.262 57.269 -0.007
RESID 53 (D): CB 39.962 39.962 40.498 -0.536
RESID 53 (D): H 8.108 8.108 7.592 0.516
RESID 54 (M): N 119.290 119.290 117.625 1.665
RESID 54 (M): HA 4.044 4.044 4.213 -0.169
RESID 54 (M): C 178.876 178.876 178.372 0.504
RESID 54 (M): CA 59.108 59.108 58.852 0.256
RESID 54 (M): CB 32.930 32.930 32.699 0.231
RESID 54 (M): H 7.865 7.865 7.386 0.479
RESID 55 (I): N 118.056 118.056 119.205 -1.149
RESID 55 (I): HA 3.515 3.515 3.744 -0.229
RESID 55 (I): C 177.760 177.760 177.479 0.281
RESID 55 (I): CA 64.480 64.480 64.417 0.063
RESID 55 (I): CB 36.980 36.980 38.200 -1.220
RESID 55 (I): H 7.710 7.710 7.178 0.532
RESID 56 (N): N 117.688 117.688 118.633 -0.945
RESID 56 (N): HA 4.392 4.392 4.407 -0.015
RESID 56 (N): C 177.393 177.393 177.445 -0.052
RESID 56 (N): CA 55.586 55.586 55.903 -0.317
RESID 56 (N): CB 37.655 37.655 37.997 -0.342
RESID 56 (N): H 8.606 8.606 8.255 0.351
RESID 57 (E): N 116.316 116.316 118.297 -1.981
RESID 57 (E): HA 4.043 4.043 4.155 -0.112
RESID 57 (E): C 177.569 177.569 177.917 -0.348
RESID 57 (E): CA 58.632 58.632 58.676 -0.044
RESID 57 (E): CB 30.099 30.099 29.750 0.349
RESID 57 (E): H 7.580 7.580 7.818 -0.238
RESID 58 (V): N 108.390 108.390 114.121 -5.731
RESID 58 (V): HA 4.482 4.482 4.189 0.293
RESID 58 (V): C 175.749 175.749 175.827 -0.078
RESID 58 (V): CA 60.417 60.417 62.297 -1.879
RESID 58 (V): CB 32.366 32.366 32.507 -0.141
RESID 58 (V): H 7.219 7.219 7.434 -0.215
RESID 59 (D): N 121.728 121.728 121.319 0.409
RESID 59 (D): HA 4.642 4.642 4.819 -0.177
RESID 59 (D): C 176.219 176.219 175.946 0.273
RESID 59 (D): CA 53.468 53.468 54.151 -0.683
RESID 59 (D): CB 39.865 39.865 41.237 -1.372
RESID 59 (D): H 7.674 7.674 7.869 -0.195
RESID 60 (A): N 109.214 109.214 129.886 -20.672
RESID 60 (A): HA 4.216 4.216 4.105 0.111
RESID 60 (A): C 178.626 178.626 178.563 0.063
RESID 60 (A): CA 53.985 53.985 54.258 -0.273
RESID 60 (A): CB 19.146 19.146 19.565 -0.419
RESID 60 (A): H 8.481 8.481 8.302 0.179
RESID 61 (D): N 113.667 113.667 117.831 -4.164
RESID 61 (D): HA 4.623 4.623 4.458 0.165
RESID 61 (D): C 177.848 177.848 177.858 -0.010
RESID 61 (D): CA 52.411 52.411 54.332 -1.921
RESID 61 (D): CB 39.551 39.551 41.066 -1.515
RESID 61 (D): H 8.158 8.158 8.019 0.139
RESID 62 (G): N 108.314 108.314 109.328 -1.014
RESID 62 (G): C 174.933 174.933 174.771 0.162
RESID 62 (G): CA 46.942 46.942 45.498 1.444
RESID 62 (G): H 7.585 7.585 8.297 -0.712
RESID 63 (N): N 118.384 118.384 118.894 -0.510
RESID 63 (N): HA 4.657 4.657 4.809 -0.152
RESID 63 (N): C 176.835 176.835 176.374 0.461
RESID 63 (N): CA 52.223 52.223 52.086 0.137
RESID 63 (N): CB 37.366 37.366 39.530 -2.164
RESID 63 (N): H 8.086 8.086 8.516 -0.430
RESID 64 (G): N 113.412 113.412 110.351 3.061
RESID 64 (G): C 173.254 173.254 173.487 -0.233
RESID 64 (G): CA 45.397 45.397 45.349 0.048
RESID 64 (G): H 10.618 10.618 8.303 2.315
RESID 65 (T): N 108.877 108.877 113.689 -4.812
RESID 65 (T): HA 4.766 4.766 4.723 0.043
RESID 65 (T): C 173.195 173.195 173.262 -0.067
RESID 65 (T): CA 59.301 59.301 61.288 -1.987
RESID 65 (T): CB 71.695 71.695 72.385 -0.690
RESID 65 (T): H 7.684 7.684 8.108 -0.424
RESID 66 (I): N 123.673 123.673 123.674 -0.001
RESID 66 (I): HA 5.190 5.190 4.369 0.821
RESID 66 (I): C 175.529 175.529 175.035 0.494
RESID 66 (I): CA 59.684 59.684 61.049 -1.365
RESID 66 (I): CB 39.417 39.417 39.295 0.122
RESID 66 (I): H 8.912 8.912 8.427 0.485
RESID 67 (D): N 128.135 128.135 126.279 1.856
RESID 67 (D): HA 5.384 5.384 5.148 0.236
RESID 67 (D): C 176.322 176.322 176.699 -0.377
RESID 67 (D): CA 51.843 51.843 51.783 0.060
RESID 67 (D): CB 41.787 41.787 43.968 -2.181
RESID 67 (D): H 8.824 8.824 8.493 0.331
RESID 68 (F): N 118.627 118.627 123.910 -5.283
RESID 68 (F): HA 4.024 4.024 4.188 -0.164
RESID 68 (F): CA 63.170 63.170 62.671 0.499
RESID 68 (F): CB 35.601 35.601 37.027 -1.426
RESID 68 (F): H 8.943 8.943 9.108 -0.165
RESID 69 (P): HA 3.876 3.876 3.989 -0.113
RESID 69 (P): C 180.037 180.037 178.504 1.533
RESID 69 (P): CA 66.392 66.392 65.663 0.729
RESID 69 (P): CB 30.374 30.374 31.036 -0.662
RESID 70 (E): N 117.615 117.615 117.836 -0.221
RESID 70 (E): HA 4.108 4.108 4.145 -0.037
RESID 70 (E): C 178.773 178.773 178.941 -0.168
RESID 70 (E): CA 58.566 58.566 58.341 0.225
RESID 70 (E): CB 29.026 29.026 29.317 -0.291
RESID 70 (E): H 7.969 7.969 7.830 0.139
RESID 71 (F): N 123.460 123.460 122.286 1.174
RESID 71 (F): HA 3.974 3.974 4.198 -0.224
RESID 71 (F): C 177.041 177.041 176.468 0.573
RESID 71 (F): CA 61.027 61.027 61.325 -0.298
RESID 71 (F): CB 39.707 39.707 39.631 0.076
RESID 71 (F): H 8.861 8.861 8.333 0.528
RESID 72 (L): N 118.749 118.749 119.002 -0.253
RESID 72 (L): HA 3.368 3.368 3.572 -0.204
RESID 72 (L): C 178.949 178.949 177.733 1.216
RESID 72 (L): CA 57.596 57.596 57.242 0.354
RESID 72 (L): CB 40.742 40.742 41.276 -0.534
RESID 72 (L): H 8.411 8.411 7.991 0.420
RESID 73 (T): N 115.213 115.213 110.999 4.214
RESID 73 (T): HA 3.753 3.753 3.998 -0.245
RESID 73 (T): C 175.955 175.955 176.008 -0.053
RESID 73 (T): CA 66.313 66.313 64.414 1.899
RESID 73 (T): CB 68.075 68.075 69.186 -1.111
RESID 73 (T): H 7.522 7.522 7.277 0.245
RESID 74 (M): N 121.455 121.455 122.821 -1.366
RESID 74 (M): HA 3.773 3.773 4.070 -0.297
RESID 74 (M): C 178.098 178.098 178.391 -0.293
RESID 74 (M): CA 58.603 58.603 58.084 0.519
RESID 74 (M): CB 32.905 32.905 31.978 0.927
RESID 74 (M): H 7.783 7.783 7.583 0.200
RESID 75 (M): N 116.557 116.557 116.540 0.017
RESID 75 (M): HA 3.998 3.998 3.919 0.079
RESID 75 (M): C 178.700 178.700 177.651 1.049
RESID 75 (M): CA 55.472 55.472 56.384 -0.912
RESID 75 (M): CB 30.693 30.693 30.856 -0.163
RESID 75 (M): H 8.077 8.077 8.165 -0.088
RESID 76 (A): N 122.410 122.410 120.796 1.614
RESID 76 (A): HA 4.089 4.089 3.929 0.160
RESID 76 (A): C 179.683 179.683 179.279 0.404
RESID 76 (A): CA 54.376 54.376 54.984 -0.608
RESID 76 (A): CB 17.779 17.779 17.955 -0.176
RESID 76 (A): H 8.303 8.303 7.765 0.538
RESID 77 (R): N 116.451 116.451 117.192 -0.741
RESID 77 (R): HA 4.102 4.102 4.058 0.044
RESID 77 (R): C 177.701 177.701 178.301 -0.600
RESID 77 (R): CA 58.042 58.042 59.060 -1.018
RESID 77 (R): CB 30.008 30.008 30.152 -0.144
RESID 77 (R): H 7.622 7.622 7.639 -0.017
RESID 78 (K): N 118.021 118.021 118.727 -0.706
RESID 78 (K): HA 4.239 4.239 4.104 0.135
RESID 78 (K): C 177.525 177.525 178.543 -1.018
RESID 78 (K): CA 56.721 56.721 58.735 -2.014
RESID 78 (K): CB 32.213 32.213 32.380 -0.167
RESID 78 (K): H 7.577 7.577 7.534 0.043
RESID 79 (M): N 118.929 118.929 120.195 -1.266
RESID 79 (M): HA 4.351 4.351 4.265 0.086
RESID 79 (M): C 176.322 176.322 177.378 -1.056
RESID 79 (M): CA 56.345 56.345 58.712 -2.367
RESID 79 (M): CB 32.946 32.946 32.796 0.150
RESID 79 (M): H 7.772 7.772 7.565 0.207
RESID 80 (K): N 120.686 120.686 118.274 2.412
RESID 80 (K): HA 4.327 4.327 3.934 0.393
RESID 80 (K): C 176.395 176.395 178.846 -2.451
RESID 80 (K): CA 56.144 56.144 59.297 -3.153
RESID 80 (K): CB 32.808 32.808 31.870 0.938
RESID 80 (K): H 7.955 7.955 7.970 -0.015
RESID 81 (D): N 121.721 121.721 117.413 4.308
RESID 81 (D): HA 4.689 4.689 4.399 0.290
RESID 81 (D): C 176.644 176.644 177.782 -1.138
RESID 81 (D): CA 54.286 54.286 56.839 -2.553
RESID 81 (D): CB 40.793 40.793 40.898 -0.105
RESID 81 (D): H 8.341 8.341 7.942 0.399
RESID 82 (T): N 114.594 114.594 113.341 1.253
RESID 82 (T): HA 4.323 4.323 4.367 -0.044
RESID 82 (T): C 174.584 174.584 176.139 -1.555
RESID 82 (T): CA 61.955 61.955 64.913 -2.958
RESID 82 (T): CB 69.586 69.586 69.219 0.367
RESID 82 (T): H 8.123 8.123 7.654 0.469
RESID 83 (D): N 123.126 123.126 123.185 -0.059
RESID 83 (D): HA 4.699 4.699 4.486 0.213
RESID 83 (D): C 176.674 176.674 177.549 -0.875
RESID 83 (D): CA 54.491 54.491 56.392 -1.901
RESID 83 (D): CB 41.040 41.040 40.586 0.454
RESID 83 (D): H 8.439 8.439 8.266 0.173
RESID 84 (S): N 116.982 116.982 115.526 1.456
RESID 84 (S): HA 4.458 4.458 4.080 0.378
RESID 84 (S): C 175.393 175.393 176.191 -0.798
RESID 84 (S): CA 58.943 58.943 61.217 -2.274
RESID 84 (S): CB 63.550 63.550 63.030 0.520
RESID 84 (S): H 8.418 8.418 7.855 0.563
RESID 85 (E): N 122.632 122.632 120.244 2.388
RESID 85 (E): HA 4.211 4.211 4.128 0.083
RESID 85 (E): C 177.716 177.716 178.558 -0.842
RESID 85 (E): CA 58.539 58.539 59.053 -0.514
RESID 85 (E): CB 29.227 29.227 29.204 0.023
RESID 85 (E): H 8.504 8.504 8.102 0.402
RESID 86 (E): N 119.077 119.077 120.927 -1.850
RESID 86 (E): HA 4.061 4.061 4.079 -0.018
RESID 86 (E): C 178.885 178.885 178.370 0.515
RESID 86 (E): CA 59.365 59.365 59.031 0.334
RESID 86 (E): CB 29.065 29.065 29.350 -0.285
RESID 86 (E): H 8.333 8.333 7.923 0.410
RESID 87 (E): N 119.138 119.138 119.153 -0.015
RESID 87 (E): HA 4.146 4.146 4.151 -0.005
RESID 87 (E): C 179.823 179.823 179.058 0.765
RESID 87 (E): CA 58.910 58.910 58.786 0.124
RESID 87 (E): CB 29.266 29.266 29.887 -0.621
RESID 87 (E): H 8.130 8.130 7.811 0.319
RESID 88 (L): N 122.103 122.103 120.716 1.387
RESID 88 (L): HA 4.391 4.391 4.230 0.161
RESID 88 (L): C 178.905 178.905 178.485 0.420
RESID 88 (L): CA 57.716 57.716 57.554 0.161
RESID 88 (L): CB 41.861 41.861 42.095 -0.234
RESID 88 (L): H 8.152 8.152 7.761 0.391
RESID 89 (R): N 120.092 120.092 119.119 0.973
RESID 89 (R): HA 4.050 4.050 4.199 -0.149
RESID 89 (R): C 179.507 179.507 178.582 0.925
RESID 89 (R): CA 59.411 59.411 58.875 0.536
RESID 89 (R): CB 29.460 29.460 29.083 0.377
RESID 89 (R): H 8.499 8.499 8.368 0.131
RESID 90 (E): N 119.315 119.315 119.383 -0.068
RESID 90 (E): HA 4.167 4.167 4.228 -0.061
RESID 90 (E): C 178.068 178.068 177.739 0.329
RESID 90 (E): CA 58.590 58.590 58.391 0.199
RESID 90 (E): CB 28.929 28.929 29.411 -0.482
RESID 90 (E): H 8.040 8.040 7.861 0.179
RESID 91 (A): N 121.794 121.794 122.879 -1.085
RESID 91 (A): HA 4.211 4.211 4.177 0.034
RESID 91 (A): C 179.855 179.855 179.552 0.303
RESID 91 (A): CA 54.726 54.726 54.876 -0.150
RESID 91 (A): CB 17.570 17.570 18.339 -0.769
RESID 91 (A): H 7.996 7.996 7.547 0.449
RESID 92 (F): N 119.368 119.368 119.459 -0.091
RESID 92 (F): HA 3.130 3.130 4.068 -0.938
RESID 92 (F): C 176.454 176.454 176.749 -0.295
RESID 92 (F): CA 61.232 61.232 60.239 0.993
RESID 92 (F): CB 38.927 38.927 39.174 -0.247
RESID 92 (F): H 8.360 8.360 8.612 -0.252
RESID 93 (R): N 117.178 117.178 119.844 -2.666
RESID 93 (R): HA 3.865 3.865 3.938 -0.073
RESID 93 (R): C 178.421 178.421 178.379 0.042
RESID 93 (R): CA 58.841 58.841 58.278 0.563
RESID 93 (R): CB 29.906 29.906 29.386 0.520
RESID 93 (R): H 7.895 7.895 7.514 0.381
RESID 94 (V): N 115.719 115.719 118.479 -2.760
RESID 94 (V): HA 3.600 3.600 3.713 -0.113
RESID 94 (V): C 177.334 177.334 176.764 0.570
RESID 94 (V): CA 65.032 65.032 64.931 0.101
RESID 94 (V): CB 31.544 31.544 31.833 -0.289
RESID 94 (V): H 7.541 7.541 7.872 -0.331
RESID 95 (E): N 117.921 117.921 118.013 -0.092
RESID 95 (E): HA 4.008 4.008 3.984 0.024
RESID 95 (E): C 176.953 176.953 176.580 0.373
RESID 95 (E): CA 58.256 58.256 58.670 -0.414
RESID 95 (E): CB 28.687 28.687 29.637 -0.950
RESID 95 (E): H 7.011 7.011 7.293 -0.282
RESID 96 (D): N 117.365 117.365 117.967 -0.602
RESID 96 (D): HA 4.450 4.450 4.716 -0.266
RESID 96 (D): C 177.202 177.202 176.695 0.507
RESID 96 (D): CA 51.473 51.473 53.574 -2.101
RESID 96 (D): CB 38.074 38.074 40.077 -2.002
RESID 96 (D): H 7.626 7.626 7.229 0.397
RESID 97 (K): N 124.733 124.733 124.626 0.107
RESID 97 (K): HA 3.901 3.901 4.070 -0.169
RESID 97 (K): C 178.333 178.333 178.053 0.280
RESID 97 (K): CA 58.605 58.605 57.842 0.763
RESID 97 (K): CB 32.430 32.430 32.576 -0.146
RESID 97 (K): H 7.357 7.357 7.882 -0.525
RESID 98 (D): N 114.048 114.048 115.664 -1.616
RESID 98 (D): HA 4.568 4.568 4.470 0.098
RESID 98 (D): C 177.775 177.775 177.583 0.192
RESID 98 (D): CA 52.657 52.657 54.389 -1.732
RESID 98 (D): CB 39.593 39.593 40.449 -0.856
RESID 98 (D): H 8.352 8.352 7.959 0.393
RESID 99 (G): N 109.454 109.454 109.067 0.387
RESID 99 (G): C 175.082 175.082 174.987 0.095
RESID 99 (G): CA 46.827 46.827 45.695 1.132
RESID 99 (G): H 7.828 7.828 8.149 -0.321
RESID 100 (N): N 119.607 119.607 118.104 1.503
RESID 100 (N): HA 4.635 4.635 4.710 -0.075
RESID 100 (N): C 175.969 175.969 176.613 -0.644
RESID 100 (N): CA 52.483 52.483 53.424 -0.941
RESID 100 (N): CB 37.881 37.881 39.214 -1.333
RESID 100 (N): H 8.334 8.334 8.439 -0.105
RESID 101 (G): N 113.007 113.007 107.314 5.693
RESID 101 (G): C 172.314 172.314 172.912 -0.598
RESID 101 (G): CA 44.682 44.682 45.032 -0.350
RESID 101 (G): H 10.640 10.640 9.009 1.631
RESID 102 (Y): N 115.913 115.913 118.471 -2.558
RESID 102 (Y): HA 5.186 5.186 5.037 0.149
RESID 102 (Y): C 174.736 174.736 174.921 -0.185
RESID 102 (Y): CA 55.662 55.662 56.554 -0.892
RESID 102 (Y): CB 42.801 42.801 39.985 2.816
RESID 102 (Y): H 7.610 7.610 8.242 -0.632
RESID 103 (I): N 127.698 127.698 124.241 3.457
RESID 103 (I): HA 4.816 4.816 4.478 0.338
RESID 103 (I): C 175.634 175.634 175.719 -0.085
RESID 103 (I): CA 60.438 60.438 59.882 0.556
RESID 103 (I): CB 38.919 38.919 39.523 -0.604
RESID 103 (I): H 10.228 10.228 8.557 1.671
RESID 104 (S): N 123.581 123.581 122.606 0.975
RESID 104 (S): HA 4.849 4.849 4.999 -0.150
RESID 104 (S): C 175.191 175.191 175.155 0.036
RESID 104 (S): CA 55.499 55.499 55.530 -0.031
RESID 104 (S): CB 66.371 66.371 65.555 0.816
RESID 104 (S): H 8.947 8.947 8.191 0.756
RESID 105 (A): N 122.829 122.829 126.035 -3.206
RESID 105 (A): HA 3.929 3.929 4.031 -0.102
RESID 105 (A): C 179.272 179.272 178.797 0.475
RESID 105 (A): CA 55.660 55.660 55.548 0.112
RESID 105 (A): CB 17.683 17.683 18.501 -0.818
RESID 105 (A): H 9.251 9.251 9.121 0.130
RESID 106 (A): N 118.442 118.442 120.466 -2.024
RESID 106 (A): HA 4.037 4.037 3.897 0.140
RESID 106 (A): C 181.180 181.180 178.415 2.765
RESID 106 (A): CA 54.841 54.841 54.691 0.150
RESID 106 (A): CB 18.043 18.043 17.983 0.060
RESID 106 (A): H 8.209 8.209 8.521 -0.312
RESID 107 (E): N 118.406 118.406 118.542 -0.136
RESID 107 (E): HA 3.992 3.992 4.106 -0.114
RESID 107 (E): C 179.272 179.272 178.698 0.574
RESID 107 (E): CA 59.141 59.141 58.424 0.717
RESID 107 (E): CB 28.756 28.756 29.419 -0.663
RESID 107 (E): H 7.752 7.752 7.725 0.027
RESID 108 (L): N 122.413 122.413 119.754 2.659
RESID 108 (L): HA 4.072 4.072 4.041 0.031
RESID 108 (L): C 178.553 178.553 179.027 -0.474
RESID 108 (L): CA 57.292 57.292 57.858 -0.566
RESID 108 (L): CB 41.443 41.443 41.710 -0.267
RESID 108 (L): H 8.793 8.793 8.154 0.639
RESID 109 (R): N 118.074 118.074 118.413 -0.339
RESID 109 (R): HA 3.857 3.857 4.042 -0.185
RESID 109 (R): C 179.140 179.140 178.922 0.218
RESID 109 (R): CA 59.786 59.786 59.421 0.365
RESID 109 (R): CB 29.824 29.824 30.029 -0.205
RESID 109 (R): H 8.421 8.421 7.447 0.974
RESID 110 (I): N 120.191 120.191 119.982 0.209
RESID 110 (I): HA 3.787 3.787 3.891 -0.104
RESID 110 (I): C 177.804 177.804 177.346 0.458
RESID 110 (I): CA 64.553 64.553 64.342 0.211
RESID 110 (I): CB 38.058 38.058 38.136 -0.078
RESID 110 (I): H 7.401 7.401 7.444 -0.043
RESID 111 (V): N 120.330 120.330 120.775 -0.445
RESID 111 (V): HA 3.763 3.763 3.696 0.067
RESID 111 (V): C 178.802 178.802 177.305 1.497
RESID 111 (V): CA 65.690 65.690 65.809 -0.119
RESID 111 (V): CB 31.592 31.592 32.161 -0.569
RESID 111 (V): H 7.907 7.907 7.429 0.478
RESID 112 (M): N 116.794 116.794 117.710 -0.916
RESID 112 (M): HA 4.396 4.396 4.271 0.125
RESID 112 (M): C 178.890 178.890 178.406 0.484
RESID 112 (M): CA 56.719 56.719 57.237 -0.518
RESID 112 (M): CB 30.384 30.384 31.179 -0.795
RESID 112 (M): H 8.355 8.355 8.160 0.195
RESID 113 (T): N 117.282 117.282 115.300 1.982
RESID 113 (T): HA 4.187 4.187 4.049 0.138
RESID 113 (T): C 178.112 178.112 176.471 1.641
RESID 113 (T): CA 65.902 65.902 66.626 -0.724
RESID 113 (T): CB 68.642 68.642 68.453 0.189
RESID 113 (T): H 8.314 8.314 7.753 0.561
RESID 114 (N): N 122.220 122.220 119.563 2.657
RESID 114 (N): HA 4.592 4.592 4.532 0.060
RESID 114 (N): C 176.644 176.644 177.101 -0.457
RESID 114 (N): CA 55.154 55.154 55.118 0.036
RESID 114 (N): CB 37.596 37.596 38.807 -1.211
RESID 114 (N): H 8.483 8.483 7.804 0.679
RESID 115 (R): N 117.970 117.970 117.568 0.402
RESID 115 (R): HA 4.429 4.429 4.373 0.056
RESID 115 (R): C 176.366 176.366 176.671 -0.305
RESID 115 (R): CA 56.399 56.399 56.533 -0.134
RESID 115 (R): CB 30.500 30.500 30.435 0.065
RESID 115 (R): H 7.776 7.776 8.113 -0.337
RESID 116 (G): N 107.547 107.547 107.183 0.364
RESID 116 (G): C 174.384 174.384 175.254 -0.870
RESID 116 (G): CA 45.207 45.207 46.024 -0.817
RESID 116 (G): H 7.968 7.968 7.602 0.366
RESID 117 (E): N 119.975 119.975 121.746 -1.771
RESID 117 (E): HA 4.406 4.406 4.449 -0.043
RESID 117 (E): C 175.558 175.558 175.659 -0.101
RESID 117 (E): CA 55.177 55.177 54.238 0.939
RESID 117 (E): CB 30.400 30.400 28.289 2.111
RESID 117 (E): H 7.934 7.934 7.829 0.105
RESID 118 (K): N 124.035 124.035 121.727 2.308
RESID 118 (K): HA 4.404 4.404 4.137 0.267
RESID 118 (K): C 175.441 175.441 176.145 -0.704
RESID 118 (K): CA 55.267 55.267 56.989 -1.722
RESID 118 (K): CB 31.850 31.850 32.834 -0.984
RESID 118 (K): H 8.626 8.626 7.572 1.054
RESID 119 (L): N 124.745 124.745 127.237 -2.492
RESID 119 (L): HA 4.770 4.770 4.890 -0.120
RESID 119 (L): C 178.127 178.127 177.121 1.006
RESID 119 (L): CA 53.839 53.839 52.929 0.910
RESID 119 (L): CB 44.323 44.323 44.954 -0.631
RESID 119 (L): H 8.140 8.140 8.256 -0.116
RESID 120 (T): N 114.555 114.555 116.409 -1.854
RESID 120 (T): HA 4.477 4.477 4.378 0.099
RESID 120 (T): C 175.514 175.514 175.342 0.172
RESID 120 (T): CA 60.613 60.613 62.008 -1.395
RESID 120 (T): CB 70.902 70.902 69.676 1.226
RESID 120 (T): H 9.220 9.220 8.656 0.564
RESID 121 (D): N 121.128 121.128 122.742 -1.614
RESID 121 (D): HA 4.228 4.228 4.248 -0.020
RESID 121 (D): C 178.655 178.655 177.274 1.381
RESID 121 (D): CA 57.752 57.752 57.382 0.370
RESID 121 (D): CB 39.315 39.315 40.208 -0.893
RESID 121 (D): H 8.921 8.921 8.880 0.041
RESID 122 (E): N 119.266 119.266 118.177 1.089
RESID 122 (E): HA 4.119 4.119 4.124 -0.005
RESID 122 (E): C 179.184 179.184 178.475 0.709
RESID 122 (E): CA 59.772 59.772 58.705 1.067
RESID 122 (E): CB 28.866 28.866 29.215 -0.349
RESID 122 (E): H 8.712 8.712 8.656 0.056
RESID 123 (E): N 120.455 120.455 120.073 0.382
RESID 123 (E): HA 4.023 4.023 4.165 -0.142
RESID 123 (E): C 180.123 180.123 179.308 0.815
RESID 123 (E): CA 59.090 59.090 58.782 0.308
RESID 123 (E): CB 30.213 30.213 29.755 0.458
RESID 123 (E): H 7.763 7.763 7.609 0.154
RESID 124 (V): N 121.726 121.726 116.533 5.193
RESID 124 (V): HA 3.607 3.607 3.750 -0.143
RESID 124 (V): C 177.337 177.337 177.399 -0.062
RESID 124 (V): CA 66.732 66.732 66.425 0.307
RESID 124 (V): CB 31.042 31.042 30.996 0.046
RESID 124 (V): H 8.119 8.119 7.960 0.159
RESID 125 (D): N 119.880 119.880 120.148 -0.268
RESID 125 (D): HA 4.351 4.351 4.384 -0.033
RESID 125 (D): C 179.323 179.323 178.099 1.224
RESID 125 (D): CA 57.375 57.375 57.360 0.015
RESID 125 (D): CB 40.112 40.112 40.751 -0.639
RESID 125 (D): H 8.051 8.051 7.804 0.247
RESID 126 (E): N 119.798 119.798 119.319 0.479
RESID 126 (E): HA 4.021 4.021 4.059 -0.038
RESID 126 (E): C 177.966 177.966 178.918 -0.952
RESID 126 (E): CA 58.973 58.973 59.287 -0.314
RESID 126 (E): CB 29.084 29.084 29.576 -0.492
RESID 126 (E): H 8.047 8.047 7.843 0.204
RESID 127 (M): N 119.443 119.443 116.269 3.174
RESID 127 (M): HA 4.137 4.137 4.416 -0.279
RESID 127 (M): C 179.859 179.859 178.925 0.934
RESID 127 (M): CA 59.137 59.137 58.315 0.822
RESID 127 (M): CB 32.239 32.239 32.462 -0.223
RESID 127 (M): H 7.795 7.795 7.586 0.209
RESID 128 (I): N 120.667 120.667 121.588 -0.921
RESID 128 (I): HA 3.521 3.521 3.745 -0.224
RESID 128 (I): C 177.657 177.657 178.137 -0.480
RESID 128 (I): CA 63.812 63.812 64.861 -1.049
RESID 128 (I): CB 35.987 35.987 36.802 -0.815
RESID 128 (I): H 8.158 8.158 8.153 0.005
RESID 129 (R): N 119.725 119.725 118.158 1.567
RESID 129 (R): HA 4.069 4.069 4.090 -0.021
RESID 129 (R): C 178.920 178.920 178.175 0.745
RESID 129 (R): CA 59.615 59.615 58.935 0.680
RESID 129 (R): CB 29.882 29.882 30.178 -0.296
RESID 129 (R): H 8.270 8.270 7.716 0.554
RESID 130 (E): N 115.236 115.236 115.976 -0.740
RESID 130 (E): HA 4.094 4.094 4.243 -0.149
RESID 130 (E): C 177.349 177.349 178.371 -1.022
RESID 130 (E): CA 57.900 57.900 58.150 -0.250
RESID 130 (E): CB 29.823 29.823 29.517 0.306
RESID 130 (E): H 7.953 7.953 8.155 -0.202
RESID 131 (T): N 112.585 112.585 113.493 -0.908
RESID 131 (T): HA 4.239 4.239 4.244 -0.005
RESID 131 (T): C 174.149 174.149 173.816 0.333
RESID 131 (T): CA 62.887 62.887 63.802 -0.915
RESID 131 (T): CB 69.337 69.337 70.024 -0.687
RESID 131 (T): H 7.465 7.465 7.490 -0.025
RESID 132 (D): N 121.237 121.237 119.653 1.584
RESID 132 (D): HA 4.478 4.478 4.766 -0.288
RESID 132 (D): C 175.777 175.777 177.068 -1.291
RESID 132 (D): CA 53.954 53.954 53.253 0.701
RESID 132 (D): CB 40.440 40.440 42.767 -2.327
RESID 132 (D): H 8.070 8.070 7.709 0.361
RESID 133 (I): N 127.244 127.244 119.468 7.776
RESID 133 (I): HA 3.976 3.976 4.250 -0.274
RESID 133 (I): C 177.628 177.628 176.061 1.567
RESID 133 (I): CA 62.866 62.866 61.995 0.871
RESID 133 (I): CB 38.478 38.478 38.726 -0.248
RESID 133 (I): H 8.345 8.345 8.194 0.151
RESID 134 (D): N 116.893 116.893 120.044 -3.151
RESID 134 (D): HA 4.533 4.533 4.590 -0.057
RESID 134 (D): C 178.259 178.259 177.457 0.802
RESID 134 (D): CA 53.543 53.543 54.017 -0.474
RESID 134 (D): CB 39.838 39.838 40.535 -0.697
RESID 134 (D): H 8.297 8.297 8.016 0.281
RESID 135 (G): N 108.287 108.287 108.470 -0.183
RESID 135 (G): C 175.250 175.250 175.405 -0.155
RESID 135 (G): CA 47.097 47.097 45.982 1.115
RESID 135 (G): H 7.623 7.623 8.044 -0.421
RESID 136 (D): N 120.541 120.541 120.150 0.391
RESID 136 (D): HA 4.480 4.480 4.560 -0.080
RESID 136 (D): C 177.584 177.584 177.960 -0.376
RESID 136 (D): CA 53.375 53.375 53.701 -0.326
RESID 136 (D): CB 39.893 39.893 41.152 -1.259
RESID 136 (D): H 8.290 8.290 8.336 -0.046
RESID 137 (G): N 112.490 112.490 109.069 3.421
RESID 137 (G): C 172.828 172.828 173.371 -0.543
RESID 137 (G): CA 45.470 45.470 45.098 0.372
RESID 137 (G): H 10.224 10.224 8.508 1.716
RESID 138 (Q): N 115.266 115.266 117.709 -2.443
RESID 138 (Q): HA 4.869 4.869 5.567 -0.698
RESID 138 (Q): C 174.677 174.677 174.831 -0.154
RESID 138 (Q): CA 52.786 52.786 54.239 -1.453
RESID 138 (Q): CB 31.743 31.743 34.325 -2.582
RESID 138 (Q): H 7.992 7.992 8.324 -0.332
RESID 139 (V): N 125.667 125.667 121.888 3.779
RESID 139 (V): HA 5.112 5.112 4.558 0.554
RESID 139 (V): C 175.763 175.763 175.217 0.546
RESID 139 (V): CA 61.679 61.679 60.663 1.016
RESID 139 (V): CB 33.532 33.532 32.653 0.879
RESID 139 (V): H 9.227 9.227 8.615 0.612
RESID 140 (N): N 128.431 128.431 125.815 2.616
RESID 140 (N): HA 5.274 5.274 5.594 -0.320
RESID 140 (N): C 175.079 175.079 176.522 -1.443
RESID 140 (N): CA 50.666 50.666 51.815 -1.149
RESID 140 (N): CB 38.227 38.227 41.127 -2.900
RESID 140 (N): H 9.360 9.360 8.049 1.311
RESID 141 (Y): N 119.146 119.146 121.948 -2.802
RESID 141 (Y): HA 3.386 3.386 3.225 0.161
RESID 141 (Y): C 176.092 176.092 176.711 -0.619
RESID 141 (Y): CA 62.058 62.058 62.985 -0.927
RESID 141 (Y): CB 37.359 37.359 38.424 -1.065
RESID 141 (Y): H 8.451 8.451 9.071 -0.620
RESID 142 (E): N 118.431 118.431 119.038 -0.607
RESID 142 (E): HA 3.682 3.682 3.856 -0.174
RESID 142 (E): C 180.226 180.226 178.226 2.000
RESID 142 (E): CA 60.083 60.083 59.970 0.113
RESID 142 (E): CB 28.546 28.546 28.809 -0.263
RESID 142 (E): H 8.097 8.097 8.797 -0.700
RESID 143 (E): N 120.068 120.068 117.765 2.303
RESID 143 (E): HA 3.990 3.990 4.097 -0.107
RESID 143 (E): C 179.060 179.060 178.219 0.841
RESID 143 (E): CA 58.574 58.574 57.911 0.663
RESID 143 (E): CB 29.182 29.182 28.872 0.310
RESID 143 (E): H 8.667 8.667 8.185 0.482
RESID 144 (F): N 123.392 123.392 123.164 0.228
RESID 144 (F): HA 3.967 3.967 4.215 -0.248
RESID 144 (F): C 176.982 176.982 177.131 -0.149
RESID 144 (F): CA 61.446 61.446 61.261 0.184
RESID 144 (F): CB 39.695 39.695 39.553 0.142
RESID 144 (F): H 8.731 8.731 8.533 0.198
RESID 145 (V): N 119.201 119.201 116.183 3.018
RESID 145 (V): HA 3.193 3.193 3.347 -0.154
RESID 145 (V): C 179.228 179.228 177.469 1.759
RESID 145 (V): CA 66.662 66.662 65.111 1.551
RESID 145 (V): CB 31.284 31.284 30.877 0.407
RESID 145 (V): H 8.671 8.671 7.922 0.749
RESID 146 (Q): N 119.252 119.252 120.303 -1.051
RESID 146 (Q): HA 3.916 3.916 3.821 0.095
RESID 146 (Q): C 177.825 177.825 177.705 0.120
RESID 146 (Q): CA 58.567 58.567 59.079 -0.512
RESID 146 (Q): CB 27.820 27.820 28.246 -0.426
RESID 146 (Q): H 7.767 7.767 7.661 0.106
RESID 147 (R): N 118.529 118.529 118.544 -0.015
RESID 147 (R): HA 4.172 4.172 4.052 0.120
RESID 147 (R): C 178.112 178.112 178.250 -0.138
RESID 147 (R): CA 57.509 57.509 58.522 -1.013
RESID 147 (R): CB 30.114 30.114 29.775 0.339
RESID 147 (R): H 7.628 7.628 7.399 0.229
RESID 148 (M): N 115.755 115.755 116.885 -1.130
RESID 148 (M): HA 4.304 4.304 4.240 0.064
RESID 148 (M): C 177.628 177.628 177.348 0.280
RESID 148 (M): CA 55.489 55.489 56.943 -1.454
RESID 148 (M): CB 31.773 31.773 32.531 -0.758
RESID 148 (M): H 8.003 8.003 7.430 0.573
RESID 149 (T): N 110.062 110.062 113.532 -3.470
RESID 149 (T): HA 4.349 4.349 4.167 0.182
RESID 149 (T): C 174.149 174.149 174.212 -0.063
RESID 149 (T): CA 61.775 61.775 64.316 -2.541
RESID 149 (T): CB 69.780 69.780 68.830 0.950
RESID 149 (T): H 7.682 7.682 7.697 -0.015
RESID 150 (A): N 126.503 126.503 124.930 1.573
RESID 150 (A): HA 4.330 4.330 4.237 0.093
RESID 150 (A): CA 52.535 52.535 52.237 0.298
RESID 150 (A): CB 18.734 18.734 18.001 0.733
RESID 150 (A): H 7.651 7.651 7.128 0.523
N HA C CA CB H
RESID 3 (M): 1.987 -0.216 0.804 -1.434 -0.868 0.215
RESID 4 (A): 1.533 -0.139 0.185 -0.171 0.239 0.094
RESID 5 (D): -1.129 -0.010 -1.103 -1.546 -0.299 -0.473
RESID 6 (Q): -0.596 0.119 -0.035 -1.748 0.013 0.198
RESID 7 (L): 6.374 -0.268 2.094 1.189 -1.503 0.175
RESID 8 (T): 4.289 -0.217 -0.257 0.309 -0.127 0.676
RESID 9 (E): 0.626 -0.108 0.811 -0.184 -0.580 0.025
RESID 10 (E): 0.774 -0.019 0.224 0.824 -0.137 0.182
RESID 11 (Q): 0.818 -0.487 -0.582 0.204 -0.707 0.143
RESID 12 (I): -1.357 -0.228 -0.156 0.785 -0.233 -0.028
RESID 13 (A): -1.697 0.170 1.371 -0.414 -0.602 -0.125
RESID 14 (E): 0.893 0.116 1.080 0.288 -0.598 -0.012
RESID 15 (F): 0.682 0.471 0.836 -2.694 -1.810 0.325
RESID 16 (K): 2.669 0.028 0.485 -0.165 -0.544 0.628
RESID 17 (E): 1.393 -0.001 0.460 0.102 -0.297 -0.332
RESID 18 (A): 0.116 0.026 -0.909 -0.188 -0.759 -0.066
RESID 19 (F): -0.088 -0.889 0.000 1.506 0.057 0.581
RESID 20 (S): -2.856 -0.124 -1.197 -0.734 -0.367 -0.240
RESID 21 (L): -0.548 -0.123 -0.339 -0.451 -1.065 -0.251
RESID 22 (F): -2.352 -0.011 0.410 -1.375 0.870 -0.400
RESID 23 (D): -1.174 -0.353 1.048 -1.004 -1.360 -0.128
RESID 24 (K): -0.061 0.004 0.165 -0.258 0.136 -0.080
RESID 25 (D): -2.657 0.145 0.216 -1.518 -0.622 0.219
RESID 26 (G): 0.275 ----- -0.086 0.755 ----- 0.137
RESID 27 (D): 0.636 -0.113 -0.339 0.072 -1.032 -0.074
RESID 28 (G): 3.753 ----- -0.026 -0.147 ----- 2.110
RESID 29 (T): 2.517 0.069 -0.610 -0.712 0.323 -0.425
RESID 30 (I): 0.398 0.318 -0.428 -0.203 1.460 0.985
RESID 31 (T): -1.742 0.147 0.013 -1.277 1.693 -0.285
RESID 32 (T): -0.729 -0.116 0.796 -0.192 -1.083 0.117
RESID 33 (K): -1.839 0.110 1.644 -0.492 0.021 -0.399
RESID 34 (E): 2.227 -0.014 -0.150 0.002 -0.169 0.200
RESID 35 (L): -0.268 -0.049 -0.036 -0.422 0.611 0.128
RESID 36 (G): 23.239 ----- -0.958 0.689 ----- 0.456
RESID 37 (T): -1.296 -0.079 0.466 0.103 -0.454 0.195
RESID 38 (V): 0.154 0.009 1.246 -0.144 0.470 -0.190
RESID 39 (M): 1.064 0.079 0.630 0.827 0.184 0.084
RESID 40 (R): -0.542 0.570 1.679 -0.361 -1.140 0.735
RESID 41 (S): 3.958 0.143 -1.219 0.759 -0.604 0.158
RESID 42 (L): -0.168 0.207 0.310 -0.642 0.051 -0.213
RESID 43 (G): -0.268 ----- -0.379 0.546 ----- 0.239
RESID 44 (Q): -2.460 0.173 -0.769 -1.286 0.493 -0.026
RESID 45 (N): -1.171 0.190 ----- 0.039 0.111 0.221
RESID 46 (P): ----- -0.127 1.425 -0.100 -1.391 -----
RESID 47 (T): -1.287 -0.149 -0.749 0.681 -0.540 0.353
RESID 48 (E): -6.971 0.049 1.601 0.650 -0.183 -0.185
RESID 49 (A): -1.944 0.089 0.460 -0.139 -0.323 0.459
RESID 50 (E): 0.278 -0.223 0.958 0.080 -0.225 -0.147
RESID 51 (L): 1.801 -0.115 -0.885 1.206 1.457 0.755
RESID 52 (Q): -1.323 -0.158 0.751 -0.707 -0.093 0.268
RESID 53 (D): 0.428 -0.014 0.073 -0.007 -0.536 0.516
RESID 54 (M): 1.665 -0.169 0.504 0.256 0.231 0.479
RESID 55 (I): -1.149 -0.229 0.281 0.063 -1.220 0.532
RESID 56 (N): -0.945 -0.015 -0.052 -0.317 -0.342 0.351
RESID 57 (E): -1.981 -0.112 -0.348 -0.044 0.349 -0.238
RESID 58 (V): -5.731 0.293 -0.078 -1.879 -0.141 -0.215
RESID 59 (D): 0.409 -0.177 0.273 -0.683 -1.372 -0.195
RESID 60 (A): -20.672 0.111 0.063 -0.273 -0.419 0.179
RESID 61 (D): -4.164 0.165 -0.010 -1.921 -1.515 0.139
RESID 62 (G): -1.014 ----- 0.162 1.444 ----- -0.712
RESID 63 (N): -0.510 -0.152 0.461 0.137 -2.164 -0.430
RESID 64 (G): 3.061 ----- -0.233 0.048 ----- 2.315
RESID 65 (T): -4.812 0.043 -0.067 -1.987 -0.690 -0.424
RESID 66 (I): -0.001 0.821 0.494 -1.365 0.122 0.485
RESID 67 (D): 1.856 0.236 -0.377 0.060 -2.181 0.331
RESID 68 (F): -5.283 -0.164 ----- 0.499 -1.426 -0.165
RESID 69 (P): ----- -0.113 1.533 0.729 -0.662 -----
RESID 70 (E): -0.221 -0.037 -0.168 0.225 -0.291 0.139
RESID 71 (F): 1.174 -0.224 0.573 -0.298 0.076 0.528
RESID 72 (L): -0.253 -0.204 1.216 0.354 -0.534 0.420
RESID 73 (T): 4.214 -0.245 -0.053 1.899 -1.111 0.245
RESID 74 (M): -1.366 -0.297 -0.293 0.519 0.927 0.200
RESID 75 (M): 0.017 0.079 1.049 -0.912 -0.163 -0.088
RESID 76 (A): 1.614 0.160 0.404 -0.608 -0.176 0.538
RESID 77 (R): -0.741 0.044 -0.600 -1.018 -0.144 -0.017
RESID 78 (K): -0.706 0.135 -1.018 -2.014 -0.167 0.043
RESID 79 (M): -1.266 0.086 -1.056 -2.367 0.150 0.207
RESID 80 (K): 2.412 0.393 -2.451 -3.153 0.938 -0.015
RESID 81 (D): 4.308 0.290 -1.138 -2.553 -0.105 0.399
RESID 82 (T): 1.253 -0.044 -1.555 -2.958 0.367 0.469
RESID 83 (D): -0.059 0.213 -0.875 -1.901 0.454 0.173
RESID 84 (S): 1.456 0.378 -0.798 -2.274 0.520 0.563
RESID 85 (E): 2.388 0.083 -0.842 -0.514 0.023 0.402
RESID 86 (E): -1.850 -0.018 0.515 0.334 -0.285 0.410
RESID 87 (E): -0.015 -0.005 0.765 0.124 -0.621 0.319
RESID 88 (L): 1.387 0.161 0.420 0.161 -0.234 0.391
RESID 89 (R): 0.973 -0.149 0.925 0.536 0.377 0.131
RESID 90 (E): -0.068 -0.061 0.329 0.199 -0.482 0.179
RESID 91 (A): -1.085 0.034 0.303 -0.150 -0.769 0.449
RESID 92 (F): -0.091 -0.938 -0.295 0.993 -0.247 -0.252
RESID 93 (R): -2.666 -0.073 0.042 0.563 0.520 0.381
RESID 94 (V): -2.760 -0.113 0.570 0.101 -0.289 -0.331
RESID 95 (E): -0.092 0.024 0.373 -0.414 -0.950 -0.282
RESID 96 (D): -0.602 -0.266 0.507 -2.101 -2.002 0.397
RESID 97 (K): 0.107 -0.169 0.280 0.763 -0.146 -0.525
RESID 98 (D): -1.616 0.098 0.192 -1.732 -0.856 0.393
RESID 99 (G): 0.387 ----- 0.095 1.132 ----- -0.321
RESID 100 (N): 1.503 -0.075 -0.644 -0.941 -1.333 -0.105
RESID 101 (G): 5.693 ----- -0.598 -0.350 ----- 1.631
RESID 102 (Y): -2.558 0.149 -0.185 -0.892 2.816 -0.632
RESID 103 (I): 3.457 0.338 -0.085 0.556 -0.604 1.671
RESID 104 (S): 0.975 -0.150 0.036 -0.031 0.816 0.756
RESID 105 (A): -3.206 -0.102 0.475 0.112 -0.818 0.130
RESID 106 (A): -2.024 0.140 2.765 0.150 0.060 -0.312
RESID 107 (E): -0.136 -0.114 0.574 0.717 -0.663 0.027
RESID 108 (L): 2.659 0.031 -0.474 -0.566 -0.267 0.639
RESID 109 (R): -0.339 -0.185 0.218 0.365 -0.205 0.974
RESID 110 (I): 0.209 -0.104 0.458 0.211 -0.078 -0.043
RESID 111 (V): -0.445 0.067 1.497 -0.119 -0.569 0.478
RESID 112 (M): -0.916 0.125 0.484 -0.518 -0.795 0.195
RESID 113 (T): 1.982 0.138 1.641 -0.724 0.189 0.561
RESID 114 (N): 2.657 0.060 -0.457 0.036 -1.211 0.679
RESID 115 (R): 0.402 0.056 -0.305 -0.134 0.065 -0.337
RESID 116 (G): 0.364 ----- -0.870 -0.817 ----- 0.366
RESID 117 (E): -1.771 -0.043 -0.101 0.939 2.111 0.105
RESID 118 (K): 2.308 0.267 -0.704 -1.722 -0.984 1.054
RESID 119 (L): -2.492 -0.120 1.006 0.910 -0.631 -0.116
RESID 120 (T): -1.854 0.099 0.172 -1.395 1.226 0.564
RESID 121 (D): -1.614 -0.020 1.381 0.370 -0.893 0.041
RESID 122 (E): 1.089 -0.005 0.709 1.067 -0.349 0.056
RESID 123 (E): 0.382 -0.142 0.815 0.308 0.458 0.154
RESID 124 (V): 5.193 -0.143 -0.062 0.307 0.046 0.159
RESID 125 (D): -0.268 -0.033 1.224 0.015 -0.639 0.247
RESID 126 (E): 0.479 -0.038 -0.952 -0.314 -0.492 0.204
RESID 127 (M): 3.174 -0.279 0.934 0.822 -0.223 0.209
RESID 128 (I): -0.921 -0.224 -0.480 -1.049 -0.815 0.005
RESID 129 (R): 1.567 -0.021 0.745 0.680 -0.296 0.554
RESID 130 (E): -0.740 -0.149 -1.022 -0.250 0.306 -0.202
RESID 131 (T): -0.908 -0.005 0.333 -0.915 -0.687 -0.025
RESID 132 (D): 1.584 -0.288 -1.291 0.701 -2.327 0.361
RESID 133 (I): 7.776 -0.274 1.567 0.871 -0.248 0.151
RESID 134 (D): -3.151 -0.057 0.802 -0.474 -0.697 0.281
RESID 135 (G): -0.183 ----- -0.155 1.115 ----- -0.421
RESID 136 (D): 0.391 -0.080 -0.376 -0.326 -1.259 -0.046
RESID 137 (G): 3.421 ----- -0.543 0.372 ----- 1.716
RESID 138 (Q): -2.443 -0.698 -0.154 -1.453 -2.582 -0.332
RESID 139 (V): 3.779 0.554 0.546 1.016 0.879 0.612
RESID 140 (N): 2.616 -0.320 -1.443 -1.149 -2.900 1.311
RESID 141 (Y): -2.802 0.161 -0.619 -0.927 -1.065 -0.620
RESID 142 (E): -0.607 -0.174 2.000 0.113 -0.263 -0.700
RESID 143 (E): 2.303 -0.107 0.841 0.663 0.310 0.482
RESID 144 (F): 0.228 -0.248 -0.149 0.184 0.142 0.198
RESID 145 (V): 3.018 -0.154 1.759 1.551 0.407 0.749
RESID 146 (Q): -1.051 0.095 0.120 -0.512 -0.426 0.106
RESID 147 (R): -0.015 0.120 -0.138 -1.013 0.339 0.229
RESID 148 (M): -1.130 0.064 0.280 -1.454 -0.758 0.573
RESID 149 (T): -3.470 0.182 -0.063 -2.541 0.950 -0.015
RESID 150 (A): 1.573 0.093 ----- 0.298 0.733 0.523
DATA CS_STAT_INFO N RMS: 3.418 ppm Count: 146 Average Difference: -0.131 +/- 3.427 ppm
DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 160 Average Difference: -0.017 +/- 0.254 ppm
DATA CS_STAT_INFO C RMS: 0.835 ppm Count: 146 Average Difference: -0.161 +/- 0.822 ppm
DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 149 Average Difference: 0.248 +/- 0.984 ppm
DATA CS_STAT_INFO CB RMS: 0.895 ppm Count: 138 Average Difference: 0.304 +/- 0.845 ppm
DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 147 Average Difference: -0.208 +/- 0.484 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.421 4.421 4.020 0.401
RESID 2 (L): C 177.129 177.129 177.073 0.056
RESID 2 (L): CA 55.122 55.122 55.205 -0.083
RESID 2 (L): CB 42.453 42.453 41.450 1.003
RESID 2 (L): H 8.641 8.641 7.989 0.652
RESID 3 (M): N 120.143 120.143 113.398 6.745
RESID 3 (M): HA 4.451 4.451 3.958 0.493
RESID 3 (M): C 176.835 176.835 175.796 1.039
RESID 3 (M): CA 55.160 55.160 57.645 -2.485
RESID 3 (M): CB 32.584 32.584 30.923 1.661
RESID 3 (M): H 8.396 8.396 8.564 -0.168
RESID 4 (A): N 123.344 123.344 123.091 0.253
RESID 4 (A): HA 4.060 4.060 3.696 0.364
RESID 4 (A): C 177.922 177.922 178.768 -0.846
RESID 4 (A): CA 53.550 53.550 54.499 -0.949
RESID 4 (A): CB 18.556 18.556 18.498 0.058
RESID 4 (A): H 8.396 8.396 8.155 0.241
RESID 5 (D): N 116.052 116.052 118.107 -2.055
RESID 5 (D): HA 4.509 4.509 4.491 0.018
RESID 5 (D): C 176.366 176.366 176.990 -0.624
RESID 5 (D): CA 54.623 54.623 55.597 -0.974
RESID 5 (D): CB 40.263 40.263 40.736 -0.473
RESID 5 (D): H 8.114 8.114 7.729 0.385
RESID 6 (Q): N 117.717 117.717 117.742 -0.025
RESID 6 (Q): HA 4.377 4.377 4.328 0.049
RESID 6 (Q): C 175.842 175.842 175.400 0.442
RESID 6 (Q): CA 55.311 55.311 55.444 -0.133
RESID 6 (Q): CB 29.590 29.590 28.031 1.559
RESID 6 (Q): H 7.935 7.935 8.257 -0.322
RESID 7 (L): N 121.086 121.086 121.051 0.035
RESID 7 (L): HA 4.676 4.676 4.567 0.109
RESID 7 (L): C 177.496 177.496 176.885 0.611
RESID 7 (L): CA 54.065 54.065 54.371 -0.306
RESID 7 (L): CB 43.268 43.268 43.240 0.028
RESID 7 (L): H 7.713 7.713 7.415 0.298
RESID 8 (T): N 112.688 112.688 110.657 2.031
RESID 8 (T): HA 4.475 4.475 4.702 -0.227
RESID 8 (T): C 175.511 175.511 175.434 0.077
RESID 8 (T): CA 60.256 60.256 59.898 0.358
RESID 8 (T): CB 71.019 71.019 70.732 0.287
RESID 8 (T): H 8.800 8.800 8.042 0.758
RESID 9 (E): N 120.380 120.380 121.956 -1.576
RESID 9 (E): HA 3.980 3.980 4.072 -0.092
RESID 9 (E): C 179.492 179.492 178.990 0.502
RESID 9 (E): CA 59.926 59.926 59.669 0.258
RESID 9 (E): CB 28.925 28.925 29.457 -0.532
RESID 9 (E): H 9.040 9.040 9.036 0.004
RESID 10 (E): N 119.361 119.361 119.073 0.288
RESID 10 (E): HA 4.074 4.074 4.107 -0.033
RESID 10 (E): C 179.185 179.185 178.985 0.200
RESID 10 (E): CA 59.767 59.767 59.260 0.507
RESID 10 (E): CB 28.796 28.796 29.254 -0.458
RESID 10 (E): H 8.729 8.729 8.773 -0.044
RESID 11 (Q): N 120.302 120.302 119.338 0.964
RESID 11 (Q): HA 3.868 3.868 4.428 -0.560
RESID 11 (Q): C 178.318 178.318 178.939 -0.621
RESID 11 (Q): CA 58.384 58.384 58.563 -0.179
RESID 11 (Q): CB 28.885 28.885 29.517 -0.632
RESID 11 (Q): H 7.747 7.747 7.480 0.267
RESID 12 (I): N 119.533 119.533 120.437 -0.904
RESID 12 (I): HA 3.718 3.718 4.055 -0.337
RESID 12 (I): C 177.731 177.731 177.908 -0.177
RESID 12 (I): CA 65.959 65.959 65.095 0.864
RESID 12 (I): CB 37.511 37.511 37.785 -0.274
RESID 12 (I): H 8.456 8.456 8.599 -0.143
RESID 13 (A): N 121.161 121.161 122.942 -1.781
RESID 13 (A): HA 4.139 4.139 3.955 0.184
RESID 13 (A): C 181.019 181.019 179.039 1.980
RESID 13 (A): CA 55.123 55.123 55.552 -0.429
RESID 13 (A): CB 17.504 17.504 18.179 -0.675
RESID 13 (A): H 8.018 8.018 7.989 0.029
RESID 14 (E): N 119.619 119.619 118.876 0.743
RESID 14 (E): HA 4.164 4.164 4.048 0.116
RESID 14 (E): C 180.534 180.534 179.133 1.401
RESID 14 (E): CA 59.124 59.124 58.727 0.397
RESID 14 (E): CB 28.853 28.853 29.153 -0.300
RESID 14 (E): H 7.792 7.792 7.834 -0.042
RESID 15 (F): N 120.089 120.089 120.599 -0.510
RESID 15 (F): HA 5.064 5.064 4.576 0.488
RESID 15 (F): C 178.700 178.700 178.150 0.550
RESID 15 (F): CA 58.857 58.857 61.860 -3.003
RESID 15 (F): CB 37.476 37.476 39.488 -2.012
RESID 15 (F): H 8.587 8.587 8.613 -0.026
RESID 16 (K): N 123.715 123.715 119.672 4.043
RESID 16 (K): HA 4.045 4.045 4.105 -0.060
RESID 16 (K): C 179.327 179.327 179.017 0.310
RESID 16 (K): CA 59.870 59.870 59.180 0.690
RESID 16 (K): CB 31.573 31.573 31.486 0.087
RESID 16 (K): H 9.256 9.256 8.240 1.016
RESID 17 (E): N 120.262 120.262 120.567 -0.305
RESID 17 (E): HA 4.156 4.156 4.139 0.017
RESID 17 (E): C 179.456 179.456 178.741 0.715
RESID 17 (E): CA 59.007 59.007 59.087 -0.080
RESID 17 (E): CB 28.809 28.809 29.224 -0.415
RESID 17 (E): H 7.774 7.774 8.039 -0.265
RESID 18 (A): N 122.590 122.590 122.267 0.323
RESID 18 (A): HA 4.315 4.315 4.256 0.059
RESID 18 (A): C 179.060 179.060 179.922 -0.862
RESID 18 (A): CA 54.829 54.829 55.037 -0.208
RESID 18 (A): CB 17.798 17.798 18.575 -0.777
RESID 18 (A): H 8.001 8.001 8.237 -0.236
RESID 19 (F): N 119.363 119.363 118.419 0.944
RESID 19 (F): HA 3.234 3.234 3.730 -0.496
RESID 19 (F): C 177.290 177.290 177.266 0.024
RESID 19 (F): CA 61.757 61.757 60.567 1.190
RESID 19 (F): CB 39.138 39.138 38.979 0.159
RESID 19 (F): H 8.859 8.859 8.317 0.542
RESID 20 (S): N 112.556 112.556 114.935 -2.379
RESID 20 (S): HA 4.142 4.142 4.127 0.015
RESID 20 (S): C 174.955 174.955 176.007 -1.052
RESID 20 (S): CA 61.007 61.007 61.524 -0.517
RESID 20 (S): CB 62.960 62.960 63.329 -0.369
RESID 20 (S): H 7.934 7.934 7.746 0.188
RESID 21 (L): N 120.816 120.816 117.907 2.909
RESID 21 (L): HA 4.016 4.016 4.246 -0.230
RESID 21 (L): C 178.010 178.010 178.051 -0.041
RESID 21 (L): CA 56.795 56.795 57.160 -0.365
RESID 21 (L): CB 41.132 41.132 41.725 -0.593
RESID 21 (L): H 7.434 7.434 7.647 -0.213
RESID 22 (F): N 115.049 115.049 118.444 -3.395
RESID 22 (F): HA 4.244 4.244 4.344 -0.100
RESID 22 (F): C 176.762 176.762 175.974 0.788
RESID 22 (F): CA 59.020 59.020 60.058 -1.038
RESID 22 (F): CB 40.730 40.730 40.271 0.459
RESID 22 (F): H 7.326 7.326 7.533 -0.207
RESID 23 (D): N 117.496 117.496 118.647 -1.151
RESID 23 (D): HA 4.551 4.551 4.881 -0.330
RESID 23 (D): C 177.167 177.167 175.827 1.340
RESID 23 (D): CA 52.041 52.041 52.851 -0.810
RESID 23 (D): CB 38.598 38.598 39.686 -1.088
RESID 23 (D): H 7.851 7.851 7.673 0.178
RESID 24 (K): N 124.470 124.470 124.324 0.146
RESID 24 (K): HA 3.984 3.984 4.006 -0.022
RESID 24 (K): C 178.127 178.127 178.033 0.094
RESID 24 (K): CA 58.158 58.158 58.254 -0.096
RESID 24 (K): CB 32.383 32.383 32.254 0.129
RESID 24 (K): H 7.687 7.687 7.752 -0.065
RESID 25 (D): N 113.822 113.822 116.513 -2.691
RESID 25 (D): HA 4.606 4.606 4.446 0.160
RESID 25 (D): C 177.687 177.687 177.440 0.247
RESID 25 (D): CA 52.459 52.459 54.045 -1.586
RESID 25 (D): CB 39.191 39.191 39.783 -0.592
RESID 25 (D): H 8.067 8.067 7.863 0.204
RESID 26 (G): N 109.208 109.208 108.411 0.797
RESID 26 (G): C 175.132 175.132 175.409 -0.277
RESID 26 (G): CA 46.874 46.874 46.101 0.773
RESID 26 (G): H 7.698 7.698 7.537 0.161
RESID 27 (D): N 120.603 120.603 120.376 0.227
RESID 27 (D): HA 4.523 4.523 4.568 -0.045
RESID 27 (D): C 177.452 177.452 177.867 -0.415
RESID 27 (D): CA 53.493 53.493 53.622 -0.129
RESID 27 (D): CB 40.248 40.248 41.015 -0.767
RESID 27 (D): H 8.397 8.397 8.424 -0.027
RESID 28 (G): N 113.187 113.187 109.239 3.948
RESID 28 (G): C 173.679 173.679 173.752 -0.073
RESID 28 (G): CA 45.181 45.181 45.415 -0.234
RESID 28 (G): H 10.648 10.648 8.393 2.255
RESID 29 (T): N 112.865 112.865 110.533 2.332
RESID 29 (T): HA 5.310 5.310 5.287 0.023
RESID 29 (T): C 172.872 172.872 173.257 -0.385
RESID 29 (T): CA 59.764 59.764 60.938 -1.174
RESID 29 (T): CB 72.319 72.319 71.631 0.688
RESID 29 (T): H 8.144 8.144 8.334 -0.190
RESID 30 (I): N 127.035 127.035 127.407 -0.372
RESID 30 (I): HA 4.980 4.980 4.797 0.183
RESID 30 (I): C 176.072 176.072 176.923 -0.851
RESID 30 (I): CA 60.144 60.144 60.356 -0.212
RESID 30 (I): CB 39.302 39.302 37.915 1.387
RESID 30 (I): H 9.821 9.821 8.798 1.023
RESID 31 (T): N 116.509 116.509 119.702 -3.193
RESID 31 (T): HA 4.800 4.800 4.594 0.206
RESID 31 (T): C 176.542 176.542 176.629 -0.087
RESID 31 (T): CA 59.396 59.396 60.977 -1.581
RESID 31 (T): CB 72.162 72.162 70.101 2.061
RESID 31 (T): H 8.469 8.469 8.235 0.234
RESID 32 (T): N 112.790 112.790 114.345 -1.555
RESID 32 (T): HA 3.803 3.803 3.907 -0.104
RESID 32 (T): C 177.188 177.188 176.426 0.762
RESID 32 (T): CA 66.253 66.253 66.946 -0.693
RESID 32 (T): CB 67.459 67.459 68.339 -0.880
RESID 32 (T): H 9.128 9.128 8.994 0.134
RESID 33 (K): N 120.844 120.844 122.771 -1.927
RESID 33 (K): HA 4.148 4.148 3.994 0.154
RESID 33 (K): C 179.880 179.880 178.416 1.464
RESID 33 (K): CA 58.939 58.939 59.917 -0.978
RESID 33 (K): CB 32.235 32.235 31.957 0.278
RESID 33 (K): H 7.695 7.695 8.494 -0.799
RESID 34 (E): N 121.463 121.463 119.831 1.632
RESID 34 (E): HA 4.068 4.068 4.106 -0.038
RESID 34 (E): C 179.140 179.140 179.010 0.130
RESID 34 (E): CA 59.139 59.139 59.185 -0.046
RESID 34 (E): CB 29.545 29.545 29.554 -0.009
RESID 34 (E): H 7.687 7.687 7.570 0.117
RESID 35 (L): N 120.583 120.583 120.735 -0.152
RESID 35 (L): HA 4.123 4.123 4.270 -0.147
RESID 35 (L): C 178.934 178.934 178.978 -0.044
RESID 35 (L): CA 57.827 57.827 58.026 -0.199
RESID 35 (L): CB 42.380 42.380 41.997 0.383
RESID 35 (L): H 8.745 8.745 8.651 0.094
RESID 36 (G): N 128.127 128.127 104.663 23.464
RESID 36 (G): C 175.177 175.177 176.211 -1.034
RESID 36 (G): CA 48.003 48.003 47.288 0.715
RESID 36 (G): H 8.670 8.670 8.342 0.328
RESID 37 (T): N 117.925 117.925 119.076 -1.151
RESID 37 (T): HA 3.938 3.938 4.028 -0.090
RESID 37 (T): C 177.137 177.137 176.373 0.764
RESID 37 (T): CA 66.648 66.648 66.195 0.453
RESID 37 (T): CB 68.383 68.383 68.966 -0.583
RESID 37 (T): H 7.930 7.930 7.564 0.366
RESID 38 (V): N 122.046 122.046 121.940 0.106
RESID 38 (V): HA 3.523 3.523 3.678 -0.155
RESID 38 (V): C 179.243 179.243 177.728 1.515
RESID 38 (V): CA 65.962 65.962 65.581 0.381
RESID 38 (V): CB 31.070 31.070 31.154 -0.084
RESID 38 (V): H 7.643 7.643 7.724 -0.081
RESID 39 (M): N 118.442 118.442 117.046 1.396
RESID 39 (M): HA 4.133 4.133 4.138 -0.005
RESID 39 (M): C 179.125 179.125 178.303 0.822
RESID 39 (M): CA 58.886 58.886 57.063 1.823
RESID 39 (M): CB 31.211 31.211 31.346 -0.135
RESID 39 (M): H 8.497 8.497 8.407 0.090
RESID 40 (R): N 118.929 118.929 119.725 -0.796
RESID 40 (R): HA 4.833 4.833 4.245 0.588
RESID 40 (R): C 181.224 181.224 178.762 2.462
RESID 40 (R): CA 58.886 58.886 59.340 -0.454
RESID 40 (R): CB 28.835 28.835 29.922 -1.087
RESID 40 (R): H 8.536 8.536 7.635 0.901
RESID 41 (S): N 118.832 118.832 114.421 4.411
RESID 41 (S): HA 4.425 4.425 4.247 0.178
RESID 41 (S): C 174.839 174.839 175.359 -0.520
RESID 41 (S): CA 61.249 61.249 60.386 0.863
RESID 41 (S): CB 62.464 62.464 62.986 -0.522
RESID 41 (S): H 7.925 7.925 7.563 0.362
RESID 42 (L): N 120.676 120.676 121.073 -0.397
RESID 42 (L): HA 4.517 4.517 4.320 0.197
RESID 42 (L): C 177.540 177.540 177.551 -0.011
RESID 42 (L): CA 54.232 54.232 54.345 -0.113
RESID 42 (L): CB 41.670 41.670 40.528 1.142
RESID 42 (L): H 7.395 7.395 7.274 0.121
RESID 43 (G): N 106.840 106.840 107.750 -0.910
RESID 43 (G): C 174.384 174.384 174.133 0.251
RESID 43 (G): CA 45.308 45.308 45.047 0.261
RESID 43 (G): H 7.885 7.885 7.783 0.102
RESID 44 (Q): N 118.414 118.414 119.548 -1.134
RESID 44 (Q): HA 4.502 4.502 4.489 0.013
RESID 44 (Q): C 174.134 174.134 174.709 -0.575
RESID 44 (Q): CA 54.184 54.184 54.509 -0.325
RESID 44 (Q): CB 30.274 30.274 31.046 -0.772
RESID 44 (Q): H 7.805 7.805 7.573 0.232
RESID 45 (N): N 116.265 116.265 118.722 -2.457
RESID 45 (N): HA 5.201 5.201 5.080 0.121
RESID 45 (N): CA 50.957 50.957 50.729 0.228
RESID 45 (N): CB 38.909 38.909 39.986 -1.077
RESID 45 (N): H 8.733 8.733 8.598 0.135
RESID 46 (P): HA 4.787 4.787 4.759 0.028
RESID 46 (P): C 177.745 177.745 176.014 1.731
RESID 46 (P): CA 62.105 62.105 62.109 -0.004
RESID 46 (P): CB 31.703 31.703 32.595 -0.892
RESID 47 (T): N 112.958 112.958 116.430 -3.472
RESID 47 (T): HA 4.451 4.451 4.490 -0.039
RESID 47 (T): C 175.159 175.159 175.854 -0.695
RESID 47 (T): CA 60.078 60.078 60.940 -0.862
RESID 47 (T): CB 71.001 71.001 70.534 0.467
RESID 47 (T): H 8.767 8.767 8.286 0.481
RESID 48 (E): N 120.607 120.607 126.422 -5.815
RESID 48 (E): HA 4.006 4.006 3.864 0.142
RESID 48 (E): C 178.949 178.949 178.310 0.639
RESID 48 (E): CA 59.741 59.741 60.123 -0.383
RESID 48 (E): CB 28.692 28.692 29.464 -0.772
RESID 48 (E): H 8.824 8.824 9.026 -0.202
RESID 49 (A): N 120.678 120.678 121.543 -0.865
RESID 49 (A): HA 4.119 4.119 4.140 -0.021
RESID 49 (A): C 180.226 180.226 179.583 0.643
RESID 49 (A): CA 54.716 54.716 54.782 -0.066
RESID 49 (A): CB 17.873 17.873 17.957 -0.084
RESID 49 (A): H 8.279 8.279 8.265 0.014
RESID 50 (E): N 118.703 118.703 119.572 -0.869
RESID 50 (E): HA 4.052 4.052 4.113 -0.061
RESID 50 (E): C 180.182 180.182 179.018 1.164
RESID 50 (E): CA 58.857 58.857 59.124 -0.267
RESID 50 (E): CB 29.368 29.368 29.728 -0.360
RESID 50 (E): H 7.712 7.712 7.684 0.028
RESID 51 (L): N 120.420 120.420 118.998 1.422
RESID 51 (L): HA 4.094 4.094 4.191 -0.097
RESID 51 (L): C 178.494 178.494 179.483 -0.989
RESID 51 (L): CA 57.679 57.679 56.368 1.311
RESID 51 (L): CB 42.056 42.056 40.599 1.457
RESID 51 (L): H 8.192 8.192 7.640 0.552
RESID 52 (Q): N 118.200 118.200 119.559 -1.359
RESID 52 (Q): HA 3.838 3.838 3.976 -0.138
RESID 52 (Q): C 178.518 178.518 177.676 0.842
RESID 52 (Q): CA 58.197 58.197 58.992 -0.795
RESID 52 (Q): CB 27.904 27.904 28.037 -0.133
RESID 52 (Q): H 8.212 8.212 8.454 -0.242
RESID 53 (D): N 119.922 119.922 119.497 0.425
RESID 53 (D): HA 4.430 4.430 4.544 -0.114
RESID 53 (D): C 178.635 178.635 178.364 0.271
RESID 53 (D): CA 57.262 57.262 56.712 0.550
RESID 53 (D): CB 39.962 39.962 40.808 -0.846
RESID 53 (D): H 8.108 8.108 7.686 0.422
RESID 54 (M): N 119.290 119.290 117.819 1.471
RESID 54 (M): HA 4.044 4.044 4.503 -0.459
RESID 54 (M): C 178.876 178.876 178.310 0.566
RESID 54 (M): CA 59.108 59.108 58.661 0.447
RESID 54 (M): CB 32.930 32.930 32.958 -0.028
RESID 54 (M): H 7.865 7.865 7.335 0.530
RESID 55 (I): N 118.056 118.056 120.097 -2.041
RESID 55 (I): HA 3.515 3.515 3.691 -0.176
RESID 55 (I): C 177.760 177.760 177.467 0.293
RESID 55 (I): CA 64.480 64.480 64.760 -0.280
RESID 55 (I): CB 36.980 36.980 38.133 -1.153
RESID 55 (I): H 7.710 7.710 7.738 -0.028
RESID 56 (N): N 117.688 117.688 117.580 0.108
RESID 56 (N): HA 4.392 4.392 4.382 0.010
RESID 56 (N): C 177.393 177.393 176.581 0.812
RESID 56 (N): CA 55.586 55.586 56.084 -0.498
RESID 56 (N): CB 37.655 37.655 38.362 -0.707
RESID 56 (N): H 8.606 8.606 8.318 0.288
RESID 57 (E): N 116.316 116.316 117.849 -1.533
RESID 57 (E): HA 4.043 4.043 4.135 -0.092
RESID 57 (E): C 177.569 177.569 178.169 -0.600
RESID 57 (E): CA 58.632 58.632 58.653 -0.021
RESID 57 (E): CB 30.099 30.099 29.720 0.379
RESID 57 (E): H 7.580 7.580 7.760 -0.180
RESID 58 (V): N 108.390 108.390 113.615 -5.225
RESID 58 (V): HA 4.482 4.482 4.131 0.351
RESID 58 (V): C 175.749 175.749 175.877 -0.128
RESID 58 (V): CA 60.417 60.417 62.078 -1.661
RESID 58 (V): CB 32.366 32.366 31.845 0.521
RESID 58 (V): H 7.219 7.219 7.426 -0.207
RESID 59 (D): N 121.728 121.728 121.040 0.688
RESID 59 (D): HA 4.642 4.642 4.850 -0.208
RESID 59 (D): C 176.219 176.219 175.937 0.282
RESID 59 (D): CA 53.468 53.468 54.654 -1.186
RESID 59 (D): CB 39.865 39.865 41.580 -1.715
RESID 59 (D): H 7.674 7.674 7.793 -0.119
RESID 60 (A): N 109.214 109.214 131.050 -21.836
RESID 60 (A): HA 4.216 4.216 4.174 0.042
RESID 60 (A): C 178.626 178.626 178.510 0.116
RESID 60 (A): CA 53.985 53.985 53.972 0.013
RESID 60 (A): CB 19.146 19.146 19.839 -0.693
RESID 60 (A): H 8.481 8.481 8.460 0.021
RESID 61 (D): N 113.667 113.667 116.420 -2.753
RESID 61 (D): HA 4.623 4.623 4.544 0.079
RESID 61 (D): C 177.848 177.848 177.736 0.112
RESID 61 (D): CA 52.411 52.411 53.704 -1.293
RESID 61 (D): CB 39.551 39.551 40.864 -1.313
RESID 61 (D): H 8.158 8.158 7.985 0.173
RESID 62 (G): N 108.314 108.314 108.967 -0.653
RESID 62 (G): C 174.933 174.933 175.438 -0.505
RESID 62 (G): CA 46.942 46.942 45.857 1.085
RESID 62 (G): H 7.585 7.585 8.330 -0.745
RESID 63 (N): N 118.384 118.384 118.742 -0.358
RESID 63 (N): HA 4.657 4.657 4.652 0.005
RESID 63 (N): C 176.835 176.835 176.566 0.269
RESID 63 (N): CA 52.223 52.223 53.004 -0.781
RESID 63 (N): CB 37.366 37.366 38.992 -1.626
RESID 63 (N): H 8.086 8.086 8.510 -0.424
RESID 64 (G): N 113.412 113.412 110.000 3.412
RESID 64 (G): C 173.254 173.254 173.379 -0.125
RESID 64 (G): CA 45.397 45.397 45.438 -0.041
RESID 64 (G): H 10.618 10.618 8.168 2.450
RESID 65 (T): N 108.877 108.877 113.439 -4.562
RESID 65 (T): HA 4.766 4.766 4.700 0.066
RESID 65 (T): C 173.195 173.195 173.227 -0.032
RESID 65 (T): CA 59.301 59.301 61.207 -1.906
RESID 65 (T): CB 71.695 71.695 72.404 -0.709
RESID 65 (T): H 7.684 7.684 8.028 -0.344
RESID 66 (I): N 123.673 123.673 124.426 -0.753
RESID 66 (I): HA 5.190 5.190 4.534 0.656
RESID 66 (I): C 175.529 175.529 175.510 0.019
RESID 66 (I): CA 59.684 59.684 60.965 -1.281
RESID 66 (I): CB 39.417 39.417 39.183 0.234
RESID 66 (I): H 8.912 8.912 8.324 0.588
RESID 67 (D): N 128.135 128.135 126.710 1.425
RESID 67 (D): HA 5.384 5.384 5.120 0.264
RESID 67 (D): C 176.322 176.322 176.506 -0.184
RESID 67 (D): CA 51.843 51.843 53.278 -1.435
RESID 67 (D): CB 41.787 41.787 42.946 -1.159
RESID 67 (D): H 8.824 8.824 8.566 0.258
RESID 68 (F): N 118.627 118.627 122.562 -3.935
RESID 68 (F): HA 4.024 4.024 3.669 0.355
RESID 68 (F): CA 63.170 63.170 62.115 1.055
RESID 68 (F): CB 35.601 35.601 36.785 -1.185
RESID 68 (F): H 8.943 8.943 8.998 -0.055
RESID 69 (P): HA 3.876 3.876 3.903 -0.027
RESID 69 (P): C 180.037 180.037 178.557 1.480
RESID 69 (P): CA 66.392 66.392 65.433 0.959
RESID 69 (P): CB 30.374 30.374 30.889 -0.515
RESID 70 (E): N 117.615 117.615 118.030 -0.415
RESID 70 (E): HA 4.108 4.108 4.193 -0.085
RESID 70 (E): C 178.773 178.773 178.473 0.300
RESID 70 (E): CA 58.566 58.566 57.965 0.601
RESID 70 (E): CB 29.026 29.026 29.537 -0.511
RESID 70 (E): H 7.969 7.969 7.695 0.274
RESID 71 (F): N 123.460 123.460 122.299 1.161
RESID 71 (F): HA 3.974 3.974 4.165 -0.191
RESID 71 (F): C 177.041 177.041 176.474 0.567
RESID 71 (F): CA 61.027 61.027 61.231 -0.204
RESID 71 (F): CB 39.707 39.707 39.299 0.408
RESID 71 (F): H 8.861 8.861 7.837 1.024
RESID 72 (L): N 118.749 118.749 118.130 0.619
RESID 72 (L): HA 3.368 3.368 3.312 0.056
RESID 72 (L): C 178.949 178.949 178.999 -0.050
RESID 72 (L): CA 57.596 57.596 58.114 -0.518
RESID 72 (L): CB 40.742 40.742 40.148 0.594
RESID 72 (L): H 8.411 8.411 7.411 1.000
RESID 73 (T): N 115.213 115.213 109.239 5.974
RESID 73 (T): HA 3.753 3.753 3.819 -0.066
RESID 73 (T): C 175.955 175.955 176.408 -0.453
RESID 73 (T): CA 66.313 66.313 64.887 1.426
RESID 73 (T): CB 68.075 68.075 68.812 -0.737
RESID 73 (T): H 7.522 7.522 7.728 -0.206
RESID 74 (M): N 121.455 121.455 123.089 -1.634
RESID 74 (M): HA 3.773 3.773 4.148 -0.375
RESID 74 (M): C 178.098 178.098 178.273 -0.175
RESID 74 (M): CA 58.603 58.603 57.773 0.830
RESID 74 (M): CB 32.905 32.905 32.477 0.428
RESID 74 (M): H 7.783 7.783 7.622 0.161
RESID 75 (M): N 116.557 116.557 116.008 0.549
RESID 75 (M): HA 3.998 3.998 4.040 -0.042
RESID 75 (M): C 178.700 178.700 177.500 1.200
RESID 75 (M): CA 55.472 55.472 58.586 -3.114
RESID 75 (M): CB 30.693 30.693 31.637 -0.944
RESID 75 (M): H 8.077 8.077 8.123 -0.046
RESID 76 (A): N 122.410 122.410 121.520 0.890
RESID 76 (A): HA 4.089 4.089 3.970 0.119
RESID 76 (A): C 179.683 179.683 178.125 1.558
RESID 76 (A): CA 54.376 54.376 54.527 -0.151
RESID 76 (A): CB 17.779 17.779 18.226 -0.447
RESID 76 (A): H 8.303 8.303 7.454 0.850
RESID 77 (R): N 116.451 116.451 116.629 -0.178
RESID 77 (R): HA 4.102 4.102 4.137 -0.035
RESID 77 (R): C 177.701 177.701 177.192 0.509
RESID 77 (R): CA 58.042 58.042 57.964 0.078
RESID 77 (R): CB 30.008 30.008 30.414 -0.406
RESID 77 (R): H 7.622 7.622 7.639 -0.017
RESID 78 (K): N 118.021 118.021 118.228 -0.207
RESID 78 (K): HA 4.239 4.239 4.220 0.019
RESID 78 (K): C 177.525 177.525 178.712 -1.187
RESID 78 (K): CA 56.721 56.721 58.096 -1.375
RESID 78 (K): CB 32.213 32.213 33.006 -0.793
RESID 78 (K): H 7.577 7.577 7.306 0.271
RESID 79 (M): N 118.929 118.929 119.371 -0.442
RESID 79 (M): HA 4.351 4.351 4.274 0.077
RESID 79 (M): C 176.322 176.322 177.453 -1.131
RESID 79 (M): CA 56.345 56.345 57.552 -1.207
RESID 79 (M): CB 32.946 32.946 32.210 0.736
RESID 79 (M): H 7.772 7.772 8.133 -0.361
RESID 80 (K): N 120.686 120.686 120.758 -0.072
RESID 80 (K): HA 4.327 4.327 3.852 0.475
RESID 80 (K): C 176.395 176.395 178.719 -2.324
RESID 80 (K): CA 56.144 56.144 60.214 -4.070
RESID 80 (K): CB 32.808 32.808 31.786 1.022
RESID 80 (K): H 7.955 7.955 8.169 -0.214
RESID 81 (D): N 121.721 121.721 116.717 5.004
RESID 81 (D): HA 4.689 4.689 4.460 0.229
RESID 81 (D): C 176.644 176.644 177.907 -1.263
RESID 81 (D): CA 54.286 54.286 56.881 -2.595
RESID 81 (D): CB 40.793 40.793 40.664 0.128
RESID 81 (D): H 8.341 8.341 8.130 0.211
RESID 82 (T): N 114.594 114.594 114.235 0.359
RESID 82 (T): HA 4.323 4.323 4.225 0.098
RESID 82 (T): C 174.584 174.584 175.878 -1.294
RESID 82 (T): CA 61.955 61.955 65.930 -3.975
RESID 82 (T): CB 69.586 69.586 69.070 0.516
RESID 82 (T): H 8.123 8.123 8.097 0.026
RESID 83 (D): N 123.126 123.126 120.865 2.261
RESID 83 (D): HA 4.699 4.699 4.735 -0.036
RESID 83 (D): C 176.674 176.674 177.888 -1.214
RESID 83 (D): CA 54.491 54.491 55.218 -0.727
RESID 83 (D): CB 41.040 41.040 40.921 0.119
RESID 83 (D): H 8.439 8.439 8.206 0.233
RESID 84 (S): N 116.982 116.982 116.051 0.931
RESID 84 (S): HA 4.458 4.458 4.180 0.278
RESID 84 (S): C 175.393 175.393 175.966 -0.573
RESID 84 (S): CA 58.943 58.943 61.513 -2.570
RESID 84 (S): CB 63.550 63.550 62.775 0.775
RESID 84 (S): H 8.418 8.418 8.249 0.169
RESID 85 (E): N 122.632 122.632 120.434 2.198
RESID 85 (E): HA 4.211 4.211 4.035 0.176
RESID 85 (E): C 177.716 177.716 178.662 -0.946
RESID 85 (E): CA 58.539 58.539 59.172 -0.633
RESID 85 (E): CB 29.227 29.227 28.981 0.246
RESID 85 (E): H 8.504 8.504 7.781 0.723
RESID 86 (E): N 119.077 119.077 120.331 -1.254
RESID 86 (E): HA 4.061 4.061 4.091 -0.030
RESID 86 (E): C 178.885 178.885 178.641 0.244
RESID 86 (E): CA 59.365 59.365 58.766 0.599
RESID 86 (E): CB 29.065 29.065 29.526 -0.460
RESID 86 (E): H 8.333 8.333 7.726 0.607
RESID 87 (E): N 119.138 119.138 119.881 -0.743
RESID 87 (E): HA 4.146 4.146 4.117 0.029
RESID 87 (E): C 179.823 179.823 179.037 0.786
RESID 87 (E): CA 58.910 58.910 58.997 -0.087
RESID 87 (E): CB 29.266 29.266 29.792 -0.526
RESID 87 (E): H 8.130 8.130 7.561 0.569
RESID 88 (L): N 122.103 122.103 120.715 1.388
RESID 88 (L): HA 4.391 4.391 4.222 0.169
RESID 88 (L): C 178.905 178.905 178.615 0.290
RESID 88 (L): CA 57.716 57.716 57.538 0.178
RESID 88 (L): CB 41.861 41.861 41.874 -0.013
RESID 88 (L): H 8.152 8.152 8.229 -0.077
RESID 89 (R): N 120.092 120.092 118.736 1.356
RESID 89 (R): HA 4.050 4.050 4.035 0.015
RESID 89 (R): C 179.507 179.507 178.763 0.744
RESID 89 (R): CA 59.411 59.411 60.127 -0.716
RESID 89 (R): CB 29.460 29.460 29.801 -0.341
RESID 89 (R): H 8.499 8.499 7.832 0.667
RESID 90 (E): N 119.315 119.315 119.671 -0.356
RESID 90 (E): HA 4.167 4.167 4.151 0.016
RESID 90 (E): C 178.068 178.068 178.075 -0.007
RESID 90 (E): CA 58.590 58.590 59.074 -0.484
RESID 90 (E): CB 28.929 28.929 29.678 -0.749
RESID 90 (E): H 8.040 8.040 7.624 0.416
RESID 91 (A): N 121.794 121.794 122.293 -0.499
RESID 91 (A): HA 4.211 4.211 4.169 0.042
RESID 91 (A): C 179.855 179.855 179.628 0.227
RESID 91 (A): CA 54.726 54.726 54.881 -0.155
RESID 91 (A): CB 17.570 17.570 18.209 -0.639
RESID 91 (A): H 7.996 7.996 7.914 0.082
RESID 92 (F): N 119.368 119.368 119.452 -0.084
RESID 92 (F): HA 3.130 3.130 3.824 -0.694
RESID 92 (F): C 176.454 176.454 177.121 -0.667
RESID 92 (F): CA 61.232 61.232 61.419 -0.187
RESID 92 (F): CB 38.927 38.927 38.933 -0.006
RESID 92 (F): H 8.360 8.360 8.310 0.050
RESID 93 (R): N 117.178 117.178 118.580 -1.402
RESID 93 (R): HA 3.865 3.865 3.930 -0.065
RESID 93 (R): C 178.421 178.421 177.939 0.482
RESID 93 (R): CA 58.841 58.841 59.163 -0.322
RESID 93 (R): CB 29.906 29.906 30.196 -0.290
RESID 93 (R): H 7.895 7.895 7.513 0.382
RESID 94 (V): N 115.719 115.719 117.783 -2.064
RESID 94 (V): HA 3.600 3.600 3.668 -0.068
RESID 94 (V): C 177.334 177.334 177.888 -0.554
RESID 94 (V): CA 65.032 65.032 66.170 -1.138
RESID 94 (V): CB 31.544 31.544 31.639 -0.095
RESID 94 (V): H 7.541 7.541 8.143 -0.602
RESID 95 (E): N 117.921 117.921 116.988 0.933
RESID 95 (E): HA 4.008 4.008 4.026 -0.018
RESID 95 (E): C 176.953 176.953 176.482 0.471
RESID 95 (E): CA 58.256 58.256 58.280 -0.024
RESID 95 (E): CB 28.687 28.687 29.916 -1.229
RESID 95 (E): H 7.011 7.011 7.544 -0.533
RESID 96 (D): N 117.365 117.365 118.955 -1.590
RESID 96 (D): HA 4.450 4.450 4.694 -0.244
RESID 96 (D): C 177.202 177.202 176.569 0.633
RESID 96 (D): CA 51.473 51.473 53.334 -1.861
RESID 96 (D): CB 38.074 38.074 40.354 -2.280
RESID 96 (D): H 7.626 7.626 7.638 -0.012
RESID 97 (K): N 124.733 124.733 125.771 -1.038
RESID 97 (K): HA 3.901 3.901 4.144 -0.243
RESID 97 (K): C 178.333 178.333 177.791 0.542
RESID 97 (K): CA 58.605 58.605 57.837 0.768
RESID 97 (K): CB 32.430 32.430 32.423 0.007
RESID 97 (K): H 7.357 7.357 8.137 -0.780
RESID 98 (D): N 114.048 114.048 116.567 -2.519
RESID 98 (D): HA 4.568 4.568 4.544 0.024
RESID 98 (D): C 177.775 177.775 177.462 0.313
RESID 98 (D): CA 52.657 52.657 53.860 -1.203
RESID 98 (D): CB 39.593 39.593 40.288 -0.695
RESID 98 (D): H 8.352 8.352 7.882 0.470
RESID 99 (G): N 109.454 109.454 109.530 -0.076
RESID 99 (G): C 175.082 175.082 174.477 0.605
RESID 99 (G): CA 46.827 46.827 45.728 1.099
RESID 99 (G): H 7.828 7.828 8.067 -0.239
RESID 100 (N): N 119.607 119.607 117.833 1.774
RESID 100 (N): HA 4.635 4.635 4.726 -0.091
RESID 100 (N): C 175.969 175.969 176.288 -0.319
RESID 100 (N): CA 52.483 52.483 53.054 -0.571
RESID 100 (N): CB 37.881 37.881 40.100 -2.219
RESID 100 (N): H 8.334 8.334 8.394 -0.060
RESID 101 (G): N 113.007 113.007 107.791 5.216
RESID 101 (G): C 172.314 172.314 172.610 -0.296
RESID 101 (G): CA 44.682 44.682 44.896 -0.214
RESID 101 (G): H 10.640 10.640 8.927 1.713
RESID 102 (Y): N 115.913 115.913 117.700 -1.787
RESID 102 (Y): HA 5.186 5.186 5.459 -0.273
RESID 102 (Y): C 174.736 174.736 175.071 -0.335
RESID 102 (Y): CA 55.662 55.662 55.936 -0.274
RESID 102 (Y): CB 42.801 42.801 40.926 1.875
RESID 102 (Y): H 7.610 7.610 8.053 -0.443
RESID 103 (I): N 127.698 127.698 123.779 3.919
RESID 103 (I): HA 4.816 4.816 4.277 0.539
RESID 103 (I): C 175.634 175.634 175.915 -0.281
RESID 103 (I): CA 60.438 60.438 60.192 0.246
RESID 103 (I): CB 38.919 38.919 39.334 -0.415
RESID 103 (I): H 10.228 10.228 8.265 1.963
RESID 104 (S): N 123.581 123.581 121.528 2.053
RESID 104 (S): HA 4.849 4.849 4.963 -0.114
RESID 104 (S): C 175.191 175.191 175.514 -0.323
RESID 104 (S): CA 55.499 55.499 55.180 0.319
RESID 104 (S): CB 66.371 66.371 65.616 0.755
RESID 104 (S): H 8.947 8.947 7.704 1.243
RESID 105 (A): N 122.829 122.829 126.332 -3.503
RESID 105 (A): HA 3.929 3.929 4.018 -0.089
RESID 105 (A): C 179.272 179.272 178.777 0.495
RESID 105 (A): CA 55.660 55.660 55.336 0.324
RESID 105 (A): CB 17.683 17.683 18.583 -0.900
RESID 105 (A): H 9.251 9.251 9.190 0.061
RESID 106 (A): N 118.442 118.442 120.889 -2.447
RESID 106 (A): HA 4.037 4.037 3.928 0.109
RESID 106 (A): C 181.180 181.180 179.165 2.015
RESID 106 (A): CA 54.841 54.841 55.090 -0.249
RESID 106 (A): CB 18.043 18.043 18.401 -0.358
RESID 106 (A): H 8.209 8.209 7.565 0.644
RESID 107 (E): N 118.406 118.406 118.440 -0.034
RESID 107 (E): HA 3.992 3.992 3.982 0.010
RESID 107 (E): C 179.272 179.272 179.097 0.175
RESID 107 (E): CA 59.141 59.141 59.097 0.044
RESID 107 (E): CB 28.756 28.756 29.185 -0.429
RESID 107 (E): H 7.752 7.752 7.822 -0.070
RESID 108 (L): N 122.413 122.413 120.130 2.283
RESID 108 (L): HA 4.072 4.072 3.948 0.124
RESID 108 (L): C 178.553 178.553 178.824 -0.271
RESID 108 (L): CA 57.292 57.292 57.999 -0.707
RESID 108 (L): CB 41.443 41.443 41.586 -0.143
RESID 108 (L): H 8.793 8.793 8.184 0.609
RESID 109 (R): N 118.074 118.074 118.631 -0.557
RESID 109 (R): HA 3.857 3.857 3.957 -0.100
RESID 109 (R): C 179.140 179.140 179.234 -0.094
RESID 109 (R): CA 59.786 59.786 59.541 0.245
RESID 109 (R): CB 29.824 29.824 30.084 -0.260
RESID 109 (R): H 8.421 8.421 7.877 0.544
RESID 110 (I): N 120.191 120.191 119.758 0.433
RESID 110 (I): HA 3.787 3.787 3.986 -0.199
RESID 110 (I): C 177.804 177.804 177.558 0.246
RESID 110 (I): CA 64.553 64.553 63.769 0.784
RESID 110 (I): CB 38.058 38.058 38.403 -0.345
RESID 110 (I): H 7.401 7.401 7.509 -0.108
RESID 111 (V): N 120.330 120.330 120.934 -0.604
RESID 111 (V): HA 3.763 3.763 3.674 0.089
RESID 111 (V): C 178.802 178.802 177.281 1.521
RESID 111 (V): CA 65.690 65.690 65.728 -0.038
RESID 111 (V): CB 31.592 31.592 32.128 -0.536
RESID 111 (V): H 7.907 7.907 7.618 0.289
RESID 112 (M): N 116.794 116.794 117.464 -0.670
RESID 112 (M): HA 4.396 4.396 4.322 0.074
RESID 112 (M): C 178.890 178.890 177.840 1.050
RESID 112 (M): CA 56.719 56.719 57.069 -0.350
RESID 112 (M): CB 30.384 30.384 31.467 -1.083
RESID 112 (M): H 8.355 8.355 8.456 -0.101
RESID 113 (T): N 117.282 117.282 109.756 7.526
RESID 113 (T): HA 4.187 4.187 4.073 0.114
RESID 113 (T): C 178.112 178.112 176.543 1.569
RESID 113 (T): CA 65.902 65.902 65.013 0.889
RESID 113 (T): CB 68.642 68.642 68.717 -0.075
RESID 113 (T): H 8.314 8.314 7.628 0.686
RESID 114 (N): N 122.220 122.220 119.688 2.532
RESID 114 (N): HA 4.592 4.592 4.550 0.042
RESID 114 (N): C 176.644 176.644 177.011 -0.367
RESID 114 (N): CA 55.154 55.154 55.131 0.023
RESID 114 (N): CB 37.596 37.596 38.885 -1.289
RESID 114 (N): H 8.483 8.483 7.627 0.856
RESID 115 (R): N 117.970 117.970 118.171 -0.201
RESID 115 (R): HA 4.429 4.429 4.330 0.099
RESID 115 (R): C 176.366 176.366 176.940 -0.574
RESID 115 (R): CA 56.399 56.399 57.062 -0.663
RESID 115 (R): CB 30.500 30.500 30.479 0.021
RESID 115 (R): H 7.776 7.776 8.176 -0.400
RESID 116 (G): N 107.547 107.547 106.374 1.173
RESID 116 (G): C 174.384 174.384 174.448 -0.064
RESID 116 (G): CA 45.207 45.207 45.312 -0.105
RESID 116 (G): H 7.968 7.968 7.770 0.198
RESID 117 (E): N 119.975 119.975 122.132 -2.157
RESID 117 (E): HA 4.406 4.406 4.307 0.099
RESID 117 (E): C 175.558 175.558 175.672 -0.114
RESID 117 (E): CA 55.177 55.177 55.309 -0.132
RESID 117 (E): CB 30.400 30.400 28.255 2.145
RESID 117 (E): H 7.934 7.934 8.350 -0.416
RESID 118 (K): N 124.035 124.035 123.210 0.825
RESID 118 (K): HA 4.404 4.404 4.086 0.318
RESID 118 (K): C 175.441 175.441 175.854 -0.413
RESID 118 (K): CA 55.267 55.267 56.941 -1.674
RESID 118 (K): CB 31.850 31.850 32.817 -0.967
RESID 118 (K): H 8.626 8.626 7.715 0.911
RESID 119 (L): N 124.745 124.745 126.804 -2.059
RESID 119 (L): HA 4.770 4.770 4.620 0.150
RESID 119 (L): C 178.127 178.127 176.805 1.322
RESID 119 (L): CA 53.839 53.839 53.087 0.752
RESID 119 (L): CB 44.323 44.323 44.759 -0.436
RESID 119 (L): H 8.140 8.140 8.230 -0.090
RESID 120 (T): N 114.555 114.555 117.317 -2.762
RESID 120 (T): HA 4.477 4.477 4.139 0.338
RESID 120 (T): C 175.514 175.514 175.135 0.379
RESID 120 (T): CA 60.613 60.613 62.506 -1.893
RESID 120 (T): CB 70.902 70.902 69.846 1.056
RESID 120 (T): H 9.220 9.220 8.354 0.866
RESID 121 (D): N 121.128 121.128 121.415 -0.287
RESID 121 (D): HA 4.228 4.228 4.270 -0.042
RESID 121 (D): C 178.655 178.655 178.285 0.370
RESID 121 (D): CA 57.752 57.752 57.873 -0.121
RESID 121 (D): CB 39.315 39.315 40.740 -1.425
RESID 121 (D): H 8.921 8.921 8.754 0.167
RESID 122 (E): N 119.266 119.266 117.822 1.444
RESID 122 (E): HA 4.119 4.119 3.983 0.136
RESID 122 (E): C 179.184 179.184 178.333 0.851
RESID 122 (E): CA 59.772 59.772 59.013 0.759
RESID 122 (E): CB 28.866 28.866 28.756 0.110
RESID 122 (E): H 8.712 8.712 8.467 0.245
RESID 123 (E): N 120.455 120.455 119.154 1.301
RESID 123 (E): HA 4.023 4.023 4.164 -0.141
RESID 123 (E): C 180.123 180.123 179.244 0.879
RESID 123 (E): CA 59.090 59.090 58.965 0.125
RESID 123 (E): CB 30.213 30.213 29.243 0.970
RESID 123 (E): H 7.763 7.763 8.286 -0.523
RESID 124 (V): N 121.726 121.726 115.684 6.042
RESID 124 (V): HA 3.607 3.607 3.682 -0.075
RESID 124 (V): C 177.337 177.337 177.515 -0.178
RESID 124 (V): CA 66.732 66.732 66.211 0.521
RESID 124 (V): CB 31.042 31.042 31.385 -0.343
RESID 124 (V): H 8.119 8.119 8.254 -0.135
RESID 125 (D): N 119.880 119.880 119.960 -0.080
RESID 125 (D): HA 4.351 4.351 4.405 -0.054
RESID 125 (D): C 179.323 179.323 178.079 1.244
RESID 125 (D): CA 57.375 57.375 57.261 0.114
RESID 125 (D): CB 40.112 40.112 40.831 -0.719
RESID 125 (D): H 8.051 8.051 7.733 0.318
RESID 126 (E): N 119.798 119.798 119.525 0.273
RESID 126 (E): HA 4.021 4.021 4.107 -0.086
RESID 126 (E): C 177.966 177.966 179.098 -1.132
RESID 126 (E): CA 58.973 58.973 58.870 0.103
RESID 126 (E): CB 29.084 29.084 29.266 -0.182
RESID 126 (E): H 8.047 8.047 7.824 0.223
RESID 127 (M): N 119.443 119.443 118.708 0.735
RESID 127 (M): HA 4.137 4.137 4.256 -0.119
RESID 127 (M): C 179.859 179.859 178.852 1.007
RESID 127 (M): CA 59.137 59.137 57.440 1.697
RESID 127 (M): CB 32.239 32.239 31.936 0.303
RESID 127 (M): H 7.795 7.795 7.749 0.046
RESID 128 (I): N 120.667 120.667 119.765 0.902
RESID 128 (I): HA 3.521 3.521 3.699 -0.178
RESID 128 (I): C 177.657 177.657 178.454 -0.797
RESID 128 (I): CA 63.812 63.812 64.246 -0.434
RESID 128 (I): CB 35.987 35.987 36.668 -0.681
RESID 128 (I): H 8.158 8.158 8.176 -0.018
RESID 129 (R): N 119.725 119.725 117.429 2.296
RESID 129 (R): HA 4.069 4.069 4.107 -0.038
RESID 129 (R): C 178.920 178.920 178.118 0.802
RESID 129 (R): CA 59.615 59.615 58.587 1.028
RESID 129 (R): CB 29.882 29.882 30.209 -0.327
RESID 129 (R): H 8.270 8.270 7.683 0.587
RESID 130 (E): N 115.236 115.236 117.102 -1.866
RESID 130 (E): HA 4.094 4.094 4.127 -0.033
RESID 130 (E): C 177.349 177.349 177.549 -0.200
RESID 130 (E): CA 57.900 57.900 58.765 -0.865
RESID 130 (E): CB 29.823 29.823 29.359 0.464
RESID 130 (E): H 7.953 7.953 7.924 0.029
RESID 131 (T): N 112.585 112.585 110.597 1.988
RESID 131 (T): HA 4.239 4.239 4.345 -0.106
RESID 131 (T): C 174.149 174.149 172.918 1.231
RESID 131 (T): CA 62.887 62.887 62.805 0.082
RESID 131 (T): CB 69.337 69.337 70.007 -0.670
RESID 131 (T): H 7.465 7.465 7.534 -0.069
RESID 132 (D): N 121.237 121.237 119.040 2.197
RESID 132 (D): HA 4.478 4.478 4.925 -0.447
RESID 132 (D): C 175.777 175.777 176.435 -0.658
RESID 132 (D): CA 53.954 53.954 52.679 1.275
RESID 132 (D): CB 40.440 40.440 43.074 -2.634
RESID 132 (D): H 8.070 8.070 7.618 0.452
RESID 133 (I): N 127.244 127.244 123.806 3.438
RESID 133 (I): HA 3.976 3.976 4.066 -0.090
RESID 133 (I): C 177.628 177.628 176.388 1.240
RESID 133 (I): CA 62.866 62.866 62.309 0.557
RESID 133 (I): CB 38.478 38.478 38.753 -0.275
RESID 133 (I): H 8.345 8.345 8.492 -0.146
RESID 134 (D): N 116.893 116.893 118.894 -2.001
RESID 134 (D): HA 4.533 4.533 4.555 -0.022
RESID 134 (D): C 178.259 178.259 177.670 0.589
RESID 134 (D): CA 53.543 53.543 53.619 -0.076
RESID 134 (D): CB 39.838 39.838 41.001 -1.163
RESID 134 (D): H 8.297 8.297 8.099 0.198
RESID 135 (G): N 108.287 108.287 108.400 -0.113
RESID 135 (G): C 175.250 175.250 175.219 0.031
RESID 135 (G): CA 47.097 47.097 45.757 1.340
RESID 135 (G): H 7.623 7.623 8.130 -0.507
RESID 136 (D): N 120.541 120.541 121.023 -0.482
RESID 136 (D): HA 4.480 4.480 4.483 -0.003
RESID 136 (D): C 177.584 177.584 177.889 -0.305
RESID 136 (D): CA 53.375 53.375 53.891 -0.516
RESID 136 (D): CB 39.893 39.893 40.936 -1.043
RESID 136 (D): H 8.290 8.290 8.279 0.011
RESID 137 (G): N 112.490 112.490 108.846 3.644
RESID 137 (G): C 172.828 172.828 173.217 -0.389
RESID 137 (G): CA 45.470 45.470 45.145 0.325
RESID 137 (G): H 10.224 10.224 8.066 2.158
RESID 138 (Q): N 115.266 115.266 116.951 -1.685
RESID 138 (Q): HA 4.869 4.869 5.413 -0.544
RESID 138 (Q): C 174.677 174.677 174.517 0.160
RESID 138 (Q): CA 52.786 52.786 54.516 -1.730
RESID 138 (Q): CB 31.743 31.743 34.264 -2.522
RESID 138 (Q): H 7.992 7.992 8.294 -0.302
RESID 139 (V): N 125.667 125.667 122.648 3.019
RESID 139 (V): HA 5.112 5.112 4.618 0.494
RESID 139 (V): C 175.763 175.763 175.425 0.338
RESID 139 (V): CA 61.679 61.679 60.477 1.202
RESID 139 (V): CB 33.532 33.532 32.044 1.488
RESID 139 (V): H 9.227 9.227 8.470 0.757
RESID 140 (N): N 128.431 128.431 125.409 3.022
RESID 140 (N): HA 5.274 5.274 5.259 0.015
RESID 140 (N): C 175.079 175.079 176.475 -1.396
RESID 140 (N): CA 50.666 50.666 50.752 -0.085
RESID 140 (N): CB 38.227 38.227 41.739 -3.512
RESID 140 (N): H 9.360 9.360 8.666 0.694
RESID 141 (Y): N 119.146 119.146 120.462 -1.316
RESID 141 (Y): HA 3.386 3.386 4.119 -0.733
RESID 141 (Y): C 176.092 176.092 178.121 -2.029
RESID 141 (Y): CA 62.058 62.058 61.851 0.207
RESID 141 (Y): CB 37.359 37.359 38.228 -0.869
RESID 141 (Y): H 8.451 8.451 8.888 -0.437
RESID 142 (E): N 118.431 118.431 119.899 -1.468
RESID 142 (E): HA 3.682 3.682 4.055 -0.373
RESID 142 (E): C 180.226 180.226 178.542 1.684
RESID 142 (E): CA 60.083 60.083 59.949 0.134
RESID 142 (E): CB 28.546 28.546 29.581 -1.035
RESID 142 (E): H 8.097 8.097 8.322 -0.225
RESID 143 (E): N 120.068 120.068 119.363 0.705
RESID 143 (E): HA 3.990 3.990 4.171 -0.181
RESID 143 (E): C 179.060 179.060 179.176 -0.116
RESID 143 (E): CA 58.574 58.574 59.339 -0.765
RESID 143 (E): CB 29.182 29.182 29.595 -0.413
RESID 143 (E): H 8.667 8.667 8.318 0.349
RESID 144 (F): N 123.392 123.392 121.519 1.873
RESID 144 (F): HA 3.967 3.967 4.207 -0.240
RESID 144 (F): C 176.982 176.982 177.494 -0.512
RESID 144 (F): CA 61.446 61.446 61.493 -0.047
RESID 144 (F): CB 39.695 39.695 39.285 0.410
RESID 144 (F): H 8.731 8.731 8.769 -0.038
RESID 145 (V): N 119.201 119.201 117.247 1.954
RESID 145 (V): HA 3.193 3.193 3.614 -0.421
RESID 145 (V): C 179.228 179.228 177.939 1.289
RESID 145 (V): CA 66.662 66.662 66.417 0.245
RESID 145 (V): CB 31.284 31.284 31.481 -0.197
RESID 145 (V): H 8.671 8.671 7.831 0.840
RESID 146 (Q): N 119.252 119.252 119.053 0.199
RESID 146 (Q): HA 3.916 3.916 3.902 0.014
RESID 146 (Q): C 177.825 177.825 178.263 -0.438
RESID 146 (Q): CA 58.567 58.567 59.334 -0.767
RESID 146 (Q): CB 27.820 27.820 28.247 -0.427
RESID 146 (Q): H 7.767 7.767 7.930 -0.163
RESID 147 (R): N 118.529 118.529 119.193 -0.664
RESID 147 (R): HA 4.172 4.172 4.079 0.093
RESID 147 (R): C 178.112 178.112 178.276 -0.164
RESID 147 (R): CA 57.509 57.509 58.785 -1.276
RESID 147 (R): CB 30.114 30.114 30.034 0.080
RESID 147 (R): H 7.628 7.628 7.535 0.093
RESID 148 (M): N 115.755 115.755 117.182 -1.427
RESID 148 (M): HA 4.304 4.304 4.241 0.063
RESID 148 (M): C 177.628 177.628 178.390 -0.762
RESID 148 (M): CA 55.489 55.489 57.521 -2.032
RESID 148 (M): CB 31.773 31.773 32.063 -0.290
RESID 148 (M): H 8.003 8.003 7.687 0.316
RESID 149 (T): N 110.062 110.062 113.308 -3.246
RESID 149 (T): HA 4.349 4.349 4.220 0.129
RESID 149 (T): C 174.149 174.149 175.764 -1.615
RESID 149 (T): CA 61.775 61.775 64.784 -3.009
RESID 149 (T): CB 69.780 69.780 69.266 0.514
RESID 149 (T): H 7.682 7.682 7.922 -0.240
RESID 150 (A): N 126.503 126.503 119.924 6.579
RESID 150 (A): HA 4.330 4.330 4.011 0.319
RESID 150 (A): CA 52.535 52.535 54.062 -1.526
RESID 150 (A): CB 18.734 18.734 17.216 1.518
RESID 150 (A): H 7.651 7.651 7.889 -0.238
N HA C CA CB H
RESID 3 (M): 6.745 0.493 1.039 -2.485 1.661 -0.168
RESID 4 (A): 0.253 0.364 -0.846 -0.949 0.058 0.241
RESID 5 (D): -2.055 0.018 -0.624 -0.974 -0.473 0.385
RESID 6 (Q): -0.025 0.049 0.442 -0.133 1.559 -0.322
RESID 7 (L): 0.035 0.109 0.611 -0.306 0.028 0.298
RESID 8 (T): 2.031 -0.227 0.077 0.358 0.287 0.758
RESID 9 (E): -1.576 -0.092 0.502 0.258 -0.532 0.004
RESID 10 (E): 0.288 -0.033 0.200 0.507 -0.458 -0.044
RESID 11 (Q): 0.964 -0.560 -0.621 -0.179 -0.632 0.267
RESID 12 (I): -0.904 -0.337 -0.177 0.864 -0.274 -0.143
RESID 13 (A): -1.781 0.184 1.980 -0.429 -0.675 0.029
RESID 14 (E): 0.743 0.116 1.401 0.397 -0.300 -0.042
RESID 15 (F): -0.510 0.488 0.550 -3.003 -2.012 -0.026
RESID 16 (K): 4.043 -0.060 0.310 0.690 0.087 1.016
RESID 17 (E): -0.305 0.017 0.715 -0.080 -0.415 -0.265
RESID 18 (A): 0.323 0.059 -0.862 -0.208 -0.777 -0.236
RESID 19 (F): 0.944 -0.496 0.024 1.190 0.159 0.542
RESID 20 (S): -2.379 0.015 -1.052 -0.517 -0.369 0.188
RESID 21 (L): 2.909 -0.230 -0.041 -0.365 -0.593 -0.213
RESID 22 (F): -3.395 -0.100 0.788 -1.038 0.459 -0.207
RESID 23 (D): -1.151 -0.330 1.340 -0.810 -1.088 0.178
RESID 24 (K): 0.146 -0.022 0.094 -0.096 0.129 -0.065
RESID 25 (D): -2.691 0.160 0.247 -1.586 -0.592 0.204
RESID 26 (G): 0.797 ----- -0.277 0.773 ----- 0.161
RESID 27 (D): 0.227 -0.045 -0.415 -0.129 -0.767 -0.027
RESID 28 (G): 3.948 ----- -0.073 -0.234 ----- 2.255
RESID 29 (T): 2.332 0.023 -0.385 -1.174 0.688 -0.190
RESID 30 (I): -0.372 0.183 -0.851 -0.212 1.387 1.023
RESID 31 (T): -3.193 0.206 -0.087 -1.581 2.061 0.234
RESID 32 (T): -1.555 -0.104 0.762 -0.693 -0.880 0.134
RESID 33 (K): -1.927 0.154 1.464 -0.978 0.278 -0.799
RESID 34 (E): 1.632 -0.038 0.130 -0.046 -0.009 0.117
RESID 35 (L): -0.152 -0.147 -0.044 -0.199 0.383 0.094
RESID 36 (G): 23.464 ----- -1.034 0.715 ----- 0.328
RESID 37 (T): -1.151 -0.090 0.764 0.453 -0.583 0.366
RESID 38 (V): 0.106 -0.155 1.515 0.381 -0.084 -0.081
RESID 39 (M): 1.396 -0.005 0.822 1.823 -0.135 0.090
RESID 40 (R): -0.796 0.588 2.462 -0.454 -1.087 0.901
RESID 41 (S): 4.411 0.178 -0.520 0.863 -0.522 0.362
RESID 42 (L): -0.397 0.197 -0.011 -0.113 1.142 0.121
RESID 43 (G): -0.910 ----- 0.251 0.261 ----- 0.102
RESID 44 (Q): -1.134 0.013 -0.575 -0.325 -0.772 0.232
RESID 45 (N): -2.457 0.121 ----- 0.228 -1.077 0.135
RESID 46 (P): ----- 0.028 1.731 -0.004 -0.892 -----
RESID 47 (T): -3.472 -0.039 -0.695 -0.862 0.467 0.481
RESID 48 (E): -5.815 0.142 0.639 -0.383 -0.772 -0.202
RESID 49 (A): -0.865 -0.021 0.643 -0.066 -0.084 0.014
RESID 50 (E): -0.869 -0.061 1.164 -0.267 -0.360 0.028
RESID 51 (L): 1.422 -0.097 -0.989 1.311 1.457 0.552
RESID 52 (Q): -1.359 -0.138 0.842 -0.795 -0.133 -0.242
RESID 53 (D): 0.425 -0.114 0.271 0.550 -0.846 0.422
RESID 54 (M): 1.471 -0.459 0.566 0.447 -0.028 0.530
RESID 55 (I): -2.041 -0.176 0.293 -0.280 -1.153 -0.028
RESID 56 (N): 0.108 0.010 0.812 -0.498 -0.707 0.288
RESID 57 (E): -1.533 -0.092 -0.600 -0.021 0.379 -0.180
RESID 58 (V): -5.225 0.351 -0.128 -1.661 0.521 -0.207
RESID 59 (D): 0.688 -0.208 0.282 -1.186 -1.715 -0.119
RESID 60 (A): -21.836 0.042 0.116 0.013 -0.693 0.021
RESID 61 (D): -2.753 0.079 0.112 -1.293 -1.313 0.173
RESID 62 (G): -0.653 ----- -0.505 1.085 ----- -0.745
RESID 63 (N): -0.358 0.005 0.269 -0.781 -1.626 -0.424
RESID 64 (G): 3.412 ----- -0.125 -0.041 ----- 2.450
RESID 65 (T): -4.562 0.066 -0.032 -1.906 -0.709 -0.344
RESID 66 (I): -0.753 0.656 0.019 -1.281 0.234 0.588
RESID 67 (D): 1.425 0.264 -0.184 -1.435 -1.159 0.258
RESID 68 (F): -3.935 0.355 ----- 1.055 -1.185 -0.055
RESID 69 (P): ----- -0.027 1.480 0.959 -0.515 -----
RESID 70 (E): -0.415 -0.085 0.300 0.601 -0.511 0.274
RESID 71 (F): 1.161 -0.191 0.567 -0.204 0.408 1.024
RESID 72 (L): 0.619 0.056 -0.050 -0.518 0.594 1.000
RESID 73 (T): 5.974 -0.066 -0.453 1.426 -0.737 -0.206
RESID 74 (M): -1.634 -0.375 -0.175 0.830 0.428 0.161
RESID 75 (M): 0.549 -0.042 1.200 -3.114 -0.944 -0.046
RESID 76 (A): 0.890 0.119 1.558 -0.151 -0.447 0.850
RESID 77 (R): -0.178 -0.035 0.509 0.078 -0.406 -0.017
RESID 78 (K): -0.207 0.019 -1.187 -1.375 -0.793 0.271
RESID 79 (M): -0.442 0.077 -1.131 -1.207 0.736 -0.361
RESID 80 (K): -0.072 0.475 -2.324 -4.070 1.022 -0.214
RESID 81 (D): 5.004 0.229 -1.263 -2.595 0.128 0.211
RESID 82 (T): 0.359 0.098 -1.294 -3.975 0.516 0.026
RESID 83 (D): 2.261 -0.036 -1.214 -0.727 0.119 0.233
RESID 84 (S): 0.931 0.278 -0.573 -2.570 0.775 0.169
RESID 85 (E): 2.198 0.176 -0.946 -0.633 0.246 0.723
RESID 86 (E): -1.254 -0.030 0.244 0.599 -0.460 0.607
RESID 87 (E): -0.743 0.029 0.786 -0.087 -0.526 0.569
RESID 88 (L): 1.388 0.169 0.290 0.178 -0.013 -0.077
RESID 89 (R): 1.356 0.015 0.744 -0.716 -0.341 0.667
RESID 90 (E): -0.356 0.016 -0.007 -0.484 -0.749 0.416
RESID 91 (A): -0.499 0.042 0.227 -0.155 -0.639 0.082
RESID 92 (F): -0.084 -0.694 -0.667 -0.187 -0.006 0.050
RESID 93 (R): -1.402 -0.065 0.482 -0.322 -0.290 0.382
RESID 94 (V): -2.064 -0.068 -0.554 -1.138 -0.095 -0.602
RESID 95 (E): 0.933 -0.018 0.471 -0.024 -1.229 -0.533
RESID 96 (D): -1.590 -0.244 0.633 -1.861 -2.280 -0.012
RESID 97 (K): -1.038 -0.243 0.542 0.768 0.007 -0.780
RESID 98 (D): -2.519 0.024 0.313 -1.203 -0.695 0.470
RESID 99 (G): -0.076 ----- 0.605 1.099 ----- -0.239
RESID 100 (N): 1.774 -0.091 -0.319 -0.571 -2.219 -0.060
RESID 101 (G): 5.216 ----- -0.296 -0.214 ----- 1.713
RESID 102 (Y): -1.787 -0.273 -0.335 -0.274 1.875 -0.443
RESID 103 (I): 3.919 0.539 -0.281 0.246 -0.415 1.963
RESID 104 (S): 2.053 -0.114 -0.323 0.319 0.755 1.243
RESID 105 (A): -3.503 -0.089 0.495 0.324 -0.900 0.061
RESID 106 (A): -2.447 0.109 2.015 -0.249 -0.358 0.644
RESID 107 (E): -0.034 0.010 0.175 0.044 -0.429 -0.070
RESID 108 (L): 2.283 0.124 -0.271 -0.707 -0.143 0.609
RESID 109 (R): -0.557 -0.100 -0.094 0.245 -0.260 0.544
RESID 110 (I): 0.433 -0.199 0.246 0.784 -0.345 -0.108
RESID 111 (V): -0.604 0.089 1.521 -0.038 -0.536 0.289
RESID 112 (M): -0.670 0.074 1.050 -0.350 -1.083 -0.101
RESID 113 (T): 7.526 0.114 1.569 0.889 -0.075 0.686
RESID 114 (N): 2.532 0.042 -0.367 0.023 -1.289 0.856
RESID 115 (R): -0.201 0.099 -0.574 -0.663 0.021 -0.400
RESID 116 (G): 1.173 ----- -0.064 -0.105 ----- 0.198
RESID 117 (E): -2.157 0.099 -0.114 -0.132 2.145 -0.416
RESID 118 (K): 0.825 0.318 -0.413 -1.674 -0.967 0.911
RESID 119 (L): -2.059 0.150 1.322 0.752 -0.436 -0.090
RESID 120 (T): -2.762 0.338 0.379 -1.893 1.056 0.866
RESID 121 (D): -0.287 -0.042 0.370 -0.121 -1.425 0.167
RESID 122 (E): 1.444 0.136 0.851 0.759 0.110 0.245
RESID 123 (E): 1.301 -0.141 0.879 0.125 0.970 -0.523
RESID 124 (V): 6.042 -0.075 -0.178 0.521 -0.343 -0.135
RESID 125 (D): -0.080 -0.054 1.244 0.114 -0.719 0.318
RESID 126 (E): 0.273 -0.086 -1.132 0.103 -0.182 0.223
RESID 127 (M): 0.735 -0.119 1.007 1.697 0.303 0.046
RESID 128 (I): 0.902 -0.178 -0.797 -0.434 -0.681 -0.018
RESID 129 (R): 2.296 -0.038 0.802 1.028 -0.327 0.587
RESID 130 (E): -1.866 -0.033 -0.200 -0.865 0.464 0.029
RESID 131 (T): 1.988 -0.106 1.231 0.082 -0.670 -0.069
RESID 132 (D): 2.197 -0.447 -0.658 1.275 -2.634 0.452
RESID 133 (I): 3.438 -0.090 1.240 0.557 -0.275 -0.146
RESID 134 (D): -2.001 -0.022 0.589 -0.076 -1.163 0.198
RESID 135 (G): -0.113 ----- 0.031 1.340 ----- -0.507
RESID 136 (D): -0.482 -0.003 -0.305 -0.516 -1.043 0.011
RESID 137 (G): 3.644 ----- -0.389 0.325 ----- 2.158
RESID 138 (Q): -1.685 -0.544 0.160 -1.730 -2.522 -0.302
RESID 139 (V): 3.019 0.494 0.338 1.202 1.488 0.757
RESID 140 (N): 3.022 0.015 -1.396 -0.085 -3.512 0.694
RESID 141 (Y): -1.316 -0.733 -2.029 0.207 -0.869 -0.437
RESID 142 (E): -1.468 -0.373 1.684 0.134 -1.035 -0.225
RESID 143 (E): 0.705 -0.181 -0.116 -0.765 -0.413 0.349
RESID 144 (F): 1.873 -0.240 -0.512 -0.047 0.410 -0.038
RESID 145 (V): 1.954 -0.421 1.289 0.245 -0.197 0.840
RESID 146 (Q): 0.199 0.014 -0.438 -0.767 -0.427 -0.163
RESID 147 (R): -0.664 0.093 -0.164 -1.276 0.080 0.093
RESID 148 (M): -1.427 0.063 -0.762 -2.032 -0.290 0.316
RESID 149 (T): -3.246 0.129 -1.615 -3.009 0.514 -0.240
RESID 150 (A): 6.579 0.319 ----- -1.526 1.518 -0.238
DATA CS_STAT_INFO N RMS: 3.510 ppm Count: 146 Average Difference: -0.184 +/- 3.517 ppm
DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 160 Average Difference: -0.034 +/- 0.254 ppm
DATA CS_STAT_INFO C RMS: 0.838 ppm Count: 146 Average Difference: -0.137 +/- 0.830 ppm
DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 149 Average Difference: 0.305 +/- 1.038 ppm
DATA CS_STAT_INFO CB RMS: 0.941 ppm Count: 138 Average Difference: 0.270 +/- 0.904 ppm
DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 147 Average Difference: -0.206 +/- 0.536 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.421 4.421 4.158 0.263
RESID 2 (L): C 177.129 177.129 178.586 -1.457
RESID 2 (L): CA 55.122 55.122 57.115 -1.993
RESID 2 (L): CB 42.453 42.453 41.310 1.143
RESID 2 (L): H 8.641 8.641 8.654 -0.013
RESID 3 (M): N 120.143 120.143 117.906 2.237
RESID 3 (M): HA 4.451 4.451 3.942 0.509
RESID 3 (M): C 176.835 176.835 177.331 -0.496
RESID 3 (M): CA 55.160 55.160 58.118 -2.958
RESID 3 (M): CB 32.584 32.584 31.425 1.159
RESID 3 (M): H 8.396 8.396 7.882 0.514
RESID 4 (A): N 123.344 123.344 119.153 4.191
RESID 4 (A): HA 4.060 4.060 4.140 -0.080
RESID 4 (A): C 177.922 177.922 177.706 0.216
RESID 4 (A): CA 53.550 53.550 53.938 -0.388
RESID 4 (A): CB 18.556 18.556 18.648 -0.092
RESID 4 (A): H 8.396 8.396 7.835 0.561
RESID 5 (D): N 116.052 116.052 116.100 -0.048
RESID 5 (D): HA 4.509 4.509 4.548 -0.039
RESID 5 (D): C 176.366 176.366 177.666 -1.300
RESID 5 (D): CA 54.623 54.623 55.586 -0.963
RESID 5 (D): CB 40.263 40.263 40.636 -0.373
RESID 5 (D): H 8.114 8.114 7.318 0.796
RESID 6 (Q): N 117.717 117.717 118.360 -0.643
RESID 6 (Q): HA 4.377 4.377 4.309 0.068
RESID 6 (Q): C 175.842 175.842 175.505 0.337
RESID 6 (Q): CA 55.311 55.311 56.235 -0.924
RESID 6 (Q): CB 29.590 29.590 29.157 0.433
RESID 6 (Q): H 7.935 7.935 8.078 -0.143
RESID 7 (L): N 121.086 121.086 115.755 5.331
RESID 7 (L): HA 4.676 4.676 4.983 -0.307
RESID 7 (L): C 177.496 177.496 175.704 1.792
RESID 7 (L): CA 54.065 54.065 52.660 1.405
RESID 7 (L): CB 43.268 43.268 44.433 -1.165
RESID 7 (L): H 7.713 7.713 7.136 0.577
RESID 8 (T): N 112.688 112.688 108.669 4.019
RESID 8 (T): HA 4.475 4.475 4.645 -0.170
RESID 8 (T): C 175.511 175.511 175.607 -0.096
RESID 8 (T): CA 60.256 60.256 59.722 0.534
RESID 8 (T): CB 71.019 71.019 71.275 -0.256
RESID 8 (T): H 8.800 8.800 8.001 0.799
RESID 9 (E): N 120.380 120.380 119.965 0.415
RESID 9 (E): HA 3.980 3.980 4.097 -0.117
RESID 9 (E): C 179.492 179.492 178.567 0.925
RESID 9 (E): CA 59.926 59.926 59.627 0.298
RESID 9 (E): CB 28.925 28.925 29.397 -0.472
RESID 9 (E): H 9.040 9.040 8.941 0.099
RESID 10 (E): N 119.361 119.361 119.116 0.245
RESID 10 (E): HA 4.074 4.074 4.065 0.009
RESID 10 (E): C 179.185 179.185 179.195 -0.010
RESID 10 (E): CA 59.767 59.767 59.014 0.753
RESID 10 (E): CB 28.796 28.796 29.337 -0.541
RESID 10 (E): H 8.729 8.729 7.862 0.867
RESID 11 (Q): N 120.302 120.302 118.432 1.870
RESID 11 (Q): HA 3.868 3.868 4.353 -0.485
RESID 11 (Q): C 178.318 178.318 178.680 -0.362
RESID 11 (Q): CA 58.384 58.384 58.072 0.312
RESID 11 (Q): CB 28.885 28.885 28.993 -0.108
RESID 11 (Q): H 7.747 7.747 7.772 -0.025
RESID 12 (I): N 119.533 119.533 120.920 -1.387
RESID 12 (I): HA 3.718 3.718 4.048 -0.330
RESID 12 (I): C 177.731 177.731 177.700 0.031
RESID 12 (I): CA 65.959 65.959 65.041 0.918
RESID 12 (I): CB 37.511 37.511 37.577 -0.065
RESID 12 (I): H 8.456 8.456 8.231 0.225
RESID 13 (A): N 121.161 121.161 123.221 -2.060
RESID 13 (A): HA 4.139 4.139 3.976 0.163
RESID 13 (A): C 181.019 181.019 179.062 1.957
RESID 13 (A): CA 55.123 55.123 55.904 -0.781
RESID 13 (A): CB 17.504 17.504 18.013 -0.509
RESID 13 (A): H 8.018 8.018 8.056 -0.038
RESID 14 (E): N 119.619 119.619 118.906 0.713
RESID 14 (E): HA 4.164 4.164 4.112 0.052
RESID 14 (E): C 180.534 180.534 179.204 1.330
RESID 14 (E): CA 59.124 59.124 58.593 0.531
RESID 14 (E): CB 28.853 28.853 28.975 -0.122
RESID 14 (E): H 7.792 7.792 7.949 -0.157
RESID 15 (F): N 120.089 120.089 121.422 -1.333
RESID 15 (F): HA 5.064 5.064 4.535 0.529
RESID 15 (F): C 178.700 178.700 177.971 0.729
RESID 15 (F): CA 58.857 58.857 62.190 -3.333
RESID 15 (F): CB 37.476 37.476 39.406 -1.929
RESID 15 (F): H 8.587 8.587 8.361 0.226
RESID 16 (K): N 123.715 123.715 119.647 4.068
RESID 16 (K): HA 4.045 4.045 3.796 0.249
RESID 16 (K): C 179.327 179.327 178.857 0.470
RESID 16 (K): CA 59.870 59.870 59.241 0.629
RESID 16 (K): CB 31.573 31.573 31.563 0.010
RESID 16 (K): H 9.256 9.256 8.369 0.887
RESID 17 (E): N 120.262 120.262 120.352 -0.090
RESID 17 (E): HA 4.156 4.156 4.075 0.081
RESID 17 (E): C 179.456 179.456 178.895 0.561
RESID 17 (E): CA 59.007 59.007 59.245 -0.238
RESID 17 (E): CB 28.809 28.809 29.254 -0.445
RESID 17 (E): H 7.774 7.774 7.936 -0.162
RESID 18 (A): N 122.590 122.590 122.071 0.519
RESID 18 (A): HA 4.315 4.315 4.192 0.123
RESID 18 (A): C 179.060 179.060 179.860 -0.800
RESID 18 (A): CA 54.829 54.829 55.039 -0.210
RESID 18 (A): CB 17.798 17.798 18.555 -0.757
RESID 18 (A): H 8.001 8.001 8.022 -0.021
RESID 19 (F): N 119.363 119.363 118.077 1.286
RESID 19 (F): HA 3.234 3.234 3.807 -0.573
RESID 19 (F): C 177.290 177.290 177.267 0.023
RESID 19 (F): CA 61.757 61.757 60.932 0.825
RESID 19 (F): CB 39.138 39.138 38.909 0.229
RESID 19 (F): H 8.859 8.859 8.181 0.678
RESID 20 (S): N 112.556 112.556 114.941 -2.385
RESID 20 (S): HA 4.142 4.142 4.210 -0.068
RESID 20 (S): C 174.955 174.955 175.768 -0.813
RESID 20 (S): CA 61.007 61.007 62.304 -1.297
RESID 20 (S): CB 62.960 62.960 63.423 -0.463
RESID 20 (S): H 7.934 7.934 7.841 0.093
RESID 21 (L): N 120.816 120.816 117.462 3.354
RESID 21 (L): HA 4.016 4.016 4.302 -0.286
RESID 21 (L): C 178.010 178.010 177.925 0.085
RESID 21 (L): CA 56.795 56.795 56.847 -0.052
RESID 21 (L): CB 41.132 41.132 41.583 -0.451
RESID 21 (L): H 7.434 7.434 7.503 -0.069
RESID 22 (F): N 115.049 115.049 120.786 -5.737
RESID 22 (F): HA 4.244 4.244 4.256 -0.012
RESID 22 (F): C 176.762 176.762 175.773 0.989
RESID 22 (F): CA 59.020 59.020 60.555 -1.535
RESID 22 (F): CB 40.730 40.730 39.818 0.912
RESID 22 (F): H 7.326 7.326 7.731 -0.405
RESID 23 (D): N 117.496 117.496 118.907 -1.411
RESID 23 (D): HA 4.551 4.551 4.690 -0.139
RESID 23 (D): C 177.167 177.167 176.839 0.328
RESID 23 (D): CA 52.041 52.041 53.808 -1.767
RESID 23 (D): CB 38.598 38.598 40.606 -2.008
RESID 23 (D): H 7.851 7.851 7.789 0.062
RESID 24 (K): N 124.470 124.470 125.742 -1.272
RESID 24 (K): HA 3.984 3.984 3.970 0.014
RESID 24 (K): C 178.127 178.127 177.772 0.355
RESID 24 (K): CA 58.158 58.158 58.695 -0.537
RESID 24 (K): CB 32.383 32.383 32.363 0.020
RESID 24 (K): H 7.687 7.687 8.109 -0.422
RESID 25 (D): N 113.822 113.822 115.014 -1.192
RESID 25 (D): HA 4.606 4.606 4.496 0.110
RESID 25 (D): C 177.687 177.687 177.498 0.189
RESID 25 (D): CA 52.459 52.459 54.234 -1.775
RESID 25 (D): CB 39.191 39.191 40.521 -1.330
RESID 25 (D): H 8.067 8.067 8.024 0.043
RESID 26 (G): N 109.208 109.208 108.708 0.500
RESID 26 (G): C 175.132 175.132 175.213 -0.081
RESID 26 (G): CA 46.874 46.874 45.941 0.933
RESID 26 (G): H 7.698 7.698 7.803 -0.105
RESID 27 (D): N 120.603 120.603 119.946 0.657
RESID 27 (D): HA 4.523 4.523 4.638 -0.115
RESID 27 (D): C 177.452 177.452 177.886 -0.434
RESID 27 (D): CA 53.493 53.493 53.531 -0.038
RESID 27 (D): CB 40.248 40.248 41.079 -0.831
RESID 27 (D): H 8.397 8.397 8.411 -0.014
RESID 28 (G): N 113.187 113.187 109.008 4.179
RESID 28 (G): C 173.679 173.679 173.851 -0.172
RESID 28 (G): CA 45.181 45.181 45.363 -0.182
RESID 28 (G): H 10.648 10.648 8.210 2.438
RESID 29 (T): N 112.865 112.865 112.375 0.490
RESID 29 (T): HA 5.310 5.310 5.484 -0.174
RESID 29 (T): C 172.872 172.872 174.113 -1.241
RESID 29 (T): CA 59.764 59.764 60.250 -0.486
RESID 29 (T): CB 72.319 72.319 71.817 0.502
RESID 29 (T): H 8.144 8.144 8.298 -0.154
RESID 30 (I): N 127.035 127.035 127.934 -0.899
RESID 30 (I): HA 4.980 4.980 4.592 0.388
RESID 30 (I): C 176.072 176.072 176.368 -0.296
RESID 30 (I): CA 60.144 60.144 60.542 -0.398
RESID 30 (I): CB 39.302 39.302 37.488 1.814
RESID 30 (I): H 9.821 9.821 8.991 0.830
RESID 31 (T): N 116.509 116.509 123.254 -6.745
RESID 31 (T): HA 4.800 4.800 4.568 0.232
RESID 31 (T): C 176.542 176.542 176.575 -0.033
RESID 31 (T): CA 59.396 59.396 62.626 -3.230
RESID 31 (T): CB 72.162 72.162 70.055 2.107
RESID 31 (T): H 8.469 8.469 8.899 -0.430
RESID 32 (T): N 112.790 112.790 115.738 -2.948
RESID 32 (T): HA 3.803 3.803 3.916 -0.113
RESID 32 (T): C 177.188 177.188 176.435 0.753
RESID 32 (T): CA 66.253 66.253 66.635 -0.382
RESID 32 (T): CB 67.459 67.459 68.722 -1.263
RESID 32 (T): H 9.128 9.128 9.018 0.110
RESID 33 (K): N 120.844 120.844 122.067 -1.223
RESID 33 (K): HA 4.148 4.148 3.943 0.205
RESID 33 (K): C 179.880 179.880 178.812 1.068
RESID 33 (K): CA 58.939 58.939 59.233 -0.294
RESID 33 (K): CB 32.235 32.235 31.819 0.416
RESID 33 (K): H 7.695 7.695 8.617 -0.922
RESID 34 (E): N 121.463 121.463 118.787 2.676
RESID 34 (E): HA 4.068 4.068 4.094 -0.026
RESID 34 (E): C 179.140 179.140 179.397 -0.257
RESID 34 (E): CA 59.139 59.139 59.152 -0.013
RESID 34 (E): CB 29.545 29.545 29.481 0.064
RESID 34 (E): H 7.687 7.687 7.581 0.106
RESID 35 (L): N 120.583 120.583 121.007 -0.424
RESID 35 (L): HA 4.123 4.123 4.328 -0.205
RESID 35 (L): C 178.934 178.934 179.176 -0.242
RESID 35 (L): CA 57.827 57.827 58.253 -0.426
RESID 35 (L): CB 42.380 42.380 41.816 0.564
RESID 35 (L): H 8.745 8.745 8.522 0.223
RESID 36 (G): N 128.127 128.127 104.938 23.189
RESID 36 (G): C 175.177 175.177 176.145 -0.968
RESID 36 (G): CA 48.003 48.003 47.196 0.807
RESID 36 (G): H 8.670 8.670 8.272 0.398
RESID 37 (T): N 117.925 117.925 118.645 -0.720
RESID 37 (T): HA 3.938 3.938 3.992 -0.054
RESID 37 (T): C 177.137 177.137 176.092 1.045
RESID 37 (T): CA 66.648 66.648 66.542 0.106
RESID 37 (T): CB 68.383 68.383 69.051 -0.668
RESID 37 (T): H 7.930 7.930 7.681 0.249
RESID 38 (V): N 122.046 122.046 121.479 0.567
RESID 38 (V): HA 3.523 3.523 3.588 -0.065
RESID 38 (V): C 179.243 179.243 177.398 1.845
RESID 38 (V): CA 65.962 65.962 66.025 -0.062
RESID 38 (V): CB 31.070 31.070 31.019 0.051
RESID 38 (V): H 7.643 7.643 7.734 -0.091
RESID 39 (M): N 118.442 118.442 116.744 1.698
RESID 39 (M): HA 4.133 4.133 4.082 0.051
RESID 39 (M): C 179.125 179.125 177.964 1.161
RESID 39 (M): CA 58.886 58.886 58.749 0.137
RESID 39 (M): CB 31.211 31.211 32.363 -1.152
RESID 39 (M): H 8.497 8.497 7.927 0.570
RESID 40 (R): N 118.929 118.929 119.326 -0.397
RESID 40 (R): HA 4.833 4.833 4.237 0.596
RESID 40 (R): C 181.224 181.224 178.744 2.480
RESID 40 (R): CA 58.886 58.886 59.113 -0.227
RESID 40 (R): CB 28.835 28.835 30.164 -1.329
RESID 40 (R): H 8.536 8.536 7.594 0.942
RESID 41 (S): N 118.832 118.832 115.593 3.239
RESID 41 (S): HA 4.425 4.425 4.293 0.132
RESID 41 (S): C 174.839 174.839 174.942 -0.103
RESID 41 (S): CA 61.249 61.249 60.705 0.544
RESID 41 (S): CB 62.464 62.464 62.754 -0.290
RESID 41 (S): H 7.925 7.925 7.500 0.425
RESID 42 (L): N 120.676 120.676 120.501 0.175
RESID 42 (L): HA 4.517 4.517 4.420 0.097
RESID 42 (L): C 177.540 177.540 177.271 0.269
RESID 42 (L): CA 54.232 54.232 54.639 -0.407
RESID 42 (L): CB 41.670 41.670 41.642 0.028
RESID 42 (L): H 7.395 7.395 7.317 0.078
RESID 43 (G): N 106.840 106.840 106.885 -0.045
RESID 43 (G): C 174.384 174.384 174.986 -0.602
RESID 43 (G): CA 45.308 45.308 44.804 0.504
RESID 43 (G): H 7.885 7.885 7.690 0.195
RESID 44 (Q): N 118.414 118.414 120.754 -2.340
RESID 44 (Q): HA 4.502 4.502 4.367 0.135
RESID 44 (Q): C 174.134 174.134 175.155 -1.021
RESID 44 (Q): CA 54.184 54.184 54.974 -0.790
RESID 44 (Q): CB 30.274 30.274 29.887 0.387
RESID 44 (Q): H 7.805 7.805 7.665 0.140
RESID 45 (N): N 116.265 116.265 118.700 -2.435
RESID 45 (N): HA 5.201 5.201 4.992 0.209
RESID 45 (N): CA 50.957 50.957 50.562 0.395
RESID 45 (N): CB 38.909 38.909 39.667 -0.758
RESID 45 (N): H 8.733 8.733 8.537 0.196
RESID 46 (P): HA 4.787 4.787 4.814 -0.027
RESID 46 (P): C 177.745 177.745 176.407 1.338
RESID 46 (P): CA 62.105 62.105 62.290 -0.185
RESID 46 (P): CB 31.703 31.703 33.622 -1.919
RESID 47 (T): N 112.958 112.958 111.226 1.732
RESID 47 (T): HA 4.451 4.451 4.515 -0.064
RESID 47 (T): C 175.159 175.159 175.688 -0.529
RESID 47 (T): CA 60.078 60.078 59.560 0.517
RESID 47 (T): CB 71.001 71.001 71.391 -0.390
RESID 47 (T): H 8.767 8.767 7.899 0.868
RESID 48 (E): N 120.607 120.607 122.466 -1.859
RESID 48 (E): HA 4.006 4.006 3.911 0.095
RESID 48 (E): C 178.949 178.949 178.545 0.404
RESID 48 (E): CA 59.741 59.741 59.858 -0.117
RESID 48 (E): CB 28.692 28.692 29.450 -0.757
RESID 48 (E): H 8.824 8.824 8.939 -0.115
RESID 49 (A): N 120.678 120.678 120.147 0.531
RESID 49 (A): HA 4.119 4.119 4.144 -0.025
RESID 49 (A): C 180.226 180.226 179.879 0.347
RESID 49 (A): CA 54.716 54.716 54.675 0.041
RESID 49 (A): CB 17.873 17.873 17.975 -0.102
RESID 49 (A): H 8.279 8.279 8.248 0.031
RESID 50 (E): N 118.703 118.703 119.399 -0.696
RESID 50 (E): HA 4.052 4.052 4.125 -0.073
RESID 50 (E): C 180.182 180.182 178.940 1.242
RESID 50 (E): CA 58.857 58.857 58.781 0.076
RESID 50 (E): CB 29.368 29.368 29.489 -0.121
RESID 50 (E): H 7.712 7.712 7.476 0.236
RESID 51 (L): N 120.420 120.420 118.207 2.213
RESID 51 (L): HA 4.094 4.094 4.200 -0.106
RESID 51 (L): C 178.494 178.494 179.263 -0.769
RESID 51 (L): CA 57.679 57.679 56.325 1.354
RESID 51 (L): CB 42.056 42.056 40.641 1.415
RESID 51 (L): H 8.192 8.192 7.549 0.643
RESID 52 (Q): N 118.200 118.200 119.489 -1.289
RESID 52 (Q): HA 3.838 3.838 3.944 -0.106
RESID 52 (Q): C 178.518 178.518 177.519 0.999
RESID 52 (Q): CA 58.197 58.197 58.872 -0.675
RESID 52 (Q): CB 27.904 27.904 28.035 -0.131
RESID 52 (Q): H 8.212 8.212 8.506 -0.294
RESID 53 (D): N 119.922 119.922 119.426 0.496
RESID 53 (D): HA 4.430 4.430 4.444 -0.014
RESID 53 (D): C 178.635 178.635 178.009 0.626
RESID 53 (D): CA 57.262 57.262 57.055 0.207
RESID 53 (D): CB 39.962 39.962 40.757 -0.795
RESID 53 (D): H 8.108 8.108 7.647 0.461
RESID 54 (M): N 119.290 119.290 117.436 1.854
RESID 54 (M): HA 4.044 4.044 4.197 -0.153
RESID 54 (M): C 178.876 178.876 178.307 0.569
RESID 54 (M): CA 59.108 59.108 58.890 0.218
RESID 54 (M): CB 32.930 32.930 32.518 0.412
RESID 54 (M): H 7.865 7.865 7.430 0.435
RESID 55 (I): N 118.056 118.056 119.700 -1.644
RESID 55 (I): HA 3.515 3.515 3.761 -0.246
RESID 55 (I): C 177.760 177.760 177.420 0.340
RESID 55 (I): CA 64.480 64.480 64.345 0.135
RESID 55 (I): CB 36.980 36.980 38.248 -1.268
RESID 55 (I): H 7.710 7.710 7.428 0.282
RESID 56 (N): N 117.688 117.688 118.482 -0.794
RESID 56 (N): HA 4.392 4.392 4.413 -0.021
RESID 56 (N): C 177.393 177.393 177.510 -0.117
RESID 56 (N): CA 55.586 55.586 56.091 -0.505
RESID 56 (N): CB 37.655 37.655 38.092 -0.437
RESID 56 (N): H 8.606 8.606 8.292 0.314
RESID 57 (E): N 116.316 116.316 118.303 -1.987
RESID 57 (E): HA 4.043 4.043 4.200 -0.157
RESID 57 (E): C 177.569 177.569 177.945 -0.376
RESID 57 (E): CA 58.632 58.632 58.028 0.604
RESID 57 (E): CB 30.099 30.099 29.963 0.136
RESID 57 (E): H 7.580 7.580 7.998 -0.418
RESID 58 (V): N 108.390 108.390 118.531 -10.141
RESID 58 (V): HA 4.482 4.482 3.976 0.506
RESID 58 (V): C 175.749 175.749 176.368 -0.619
RESID 58 (V): CA 60.417 60.417 63.690 -3.273
RESID 58 (V): CB 32.366 32.366 32.159 0.207
RESID 58 (V): H 7.219 7.219 7.377 -0.158
RESID 59 (D): N 121.728 121.728 120.621 1.107
RESID 59 (D): HA 4.642 4.642 4.592 0.050
RESID 59 (D): C 176.219 176.219 176.026 0.193
RESID 59 (D): CA 53.468 53.468 54.705 -1.237
RESID 59 (D): CB 39.865 39.865 41.104 -1.239
RESID 59 (D): H 7.674 7.674 7.986 -0.312
RESID 60 (A): N 109.214 109.214 130.087 -20.873
RESID 60 (A): HA 4.216 4.216 4.121 0.095
RESID 60 (A): C 178.626 178.626 178.489 0.137
RESID 60 (A): CA 53.985 53.985 53.970 0.015
RESID 60 (A): CB 19.146 19.146 19.370 -0.224
RESID 60 (A): H 8.481 8.481 8.042 0.439
RESID 61 (D): N 113.667 113.667 118.096 -4.429
RESID 61 (D): HA 4.623 4.623 4.526 0.097
RESID 61 (D): C 177.848 177.848 177.733 0.115
RESID 61 (D): CA 52.411 52.411 53.872 -1.461
RESID 61 (D): CB 39.551 39.551 40.953 -1.402
RESID 61 (D): H 8.158 8.158 8.287 -0.129
RESID 62 (G): N 108.314 108.314 109.442 -1.128
RESID 62 (G): C 174.933 174.933 174.808 0.125
RESID 62 (G): CA 46.942 46.942 45.382 1.560
RESID 62 (G): H 7.585 7.585 8.174 -0.589
RESID 63 (N): N 118.384 118.384 118.199 0.185
RESID 63 (N): HA 4.657 4.657 4.775 -0.118
RESID 63 (N): C 176.835 176.835 176.423 0.412
RESID 63 (N): CA 52.223 52.223 52.559 -0.336
RESID 63 (N): CB 37.366 37.366 39.360 -1.994
RESID 63 (N): H 8.086 8.086 8.649 -0.563
RESID 64 (G): N 113.412 113.412 109.163 4.249
RESID 64 (G): C 173.254 173.254 173.606 -0.352
RESID 64 (G): CA 45.397 45.397 45.294 0.103
RESID 64 (G): H 10.618 10.618 8.253 2.365
RESID 65 (T): N 108.877 108.877 113.526 -4.649
RESID 65 (T): HA 4.766 4.766 4.619 0.147
RESID 65 (T): C 173.195 173.195 173.222 -0.027
RESID 65 (T): CA 59.301 59.301 61.407 -2.106
RESID 65 (T): CB 71.695 71.695 72.617 -0.922
RESID 65 (T): H 7.684 7.684 8.114 -0.430
RESID 66 (I): N 123.673 123.673 124.290 -0.617
RESID 66 (I): HA 5.190 5.190 4.474 0.716
RESID 66 (I): C 175.529 175.529 174.995 0.534
RESID 66 (I): CA 59.684 59.684 61.127 -1.443
RESID 66 (I): CB 39.417 39.417 39.289 0.128
RESID 66 (I): H 8.912 8.912 8.457 0.455
RESID 67 (D): N 128.135 128.135 126.780 1.355
RESID 67 (D): HA 5.384 5.384 5.166 0.218
RESID 67 (D): C 176.322 176.322 176.761 -0.439
RESID 67 (D): CA 51.843 51.843 51.927 -0.084
RESID 67 (D): CB 41.787 41.787 43.989 -2.202
RESID 67 (D): H 8.824 8.824 8.670 0.154
RESID 68 (F): N 118.627 118.627 123.778 -5.151
RESID 68 (F): HA 4.024 4.024 3.849 0.175
RESID 68 (F): CA 63.170 63.170 61.874 1.296
RESID 68 (F): CB 35.601 35.601 36.666 -1.065
RESID 68 (F): H 8.943 8.943 8.916 0.027
RESID 69 (P): HA 3.876 3.876 3.884 -0.008
RESID 69 (P): C 180.037 180.037 178.654 1.383
RESID 69 (P): CA 66.392 66.392 65.671 0.721
RESID 69 (P): CB 30.374 30.374 30.928 -0.554
RESID 70 (E): N 117.615 117.615 117.882 -0.267
RESID 70 (E): HA 4.108 4.108 4.131 -0.023
RESID 70 (E): C 178.773 178.773 178.675 0.098
RESID 70 (E): CA 58.566 58.566 58.224 0.342
RESID 70 (E): CB 29.026 29.026 29.365 -0.339
RESID 70 (E): H 7.969 7.969 7.635 0.334
RESID 71 (F): N 123.460 123.460 122.167 1.293
RESID 71 (F): HA 3.974 3.974 4.143 -0.169
RESID 71 (F): C 177.041 177.041 176.574 0.467
RESID 71 (F): CA 61.027 61.027 61.316 -0.289
RESID 71 (F): CB 39.707 39.707 39.340 0.367
RESID 71 (F): H 8.861 8.861 8.162 0.699
RESID 72 (L): N 118.749 118.749 118.498 0.251
RESID 72 (L): HA 3.368 3.368 3.415 -0.047
RESID 72 (L): C 178.949 178.949 178.973 -0.024
RESID 72 (L): CA 57.596 57.596 57.992 -0.396
RESID 72 (L): CB 40.742 40.742 40.161 0.581
RESID 72 (L): H 8.411 8.411 7.482 0.929
RESID 73 (T): N 115.213 115.213 110.034 5.179
RESID 73 (T): HA 3.753 3.753 3.786 -0.033
RESID 73 (T): C 175.955 175.955 176.823 -0.868
RESID 73 (T): CA 66.313 66.313 65.091 1.222
RESID 73 (T): CB 68.075 68.075 68.735 -0.660
RESID 73 (T): H 7.522 7.522 7.636 -0.114
RESID 74 (M): N 121.455 121.455 122.633 -1.178
RESID 74 (M): HA 3.773 3.773 4.151 -0.378
RESID 74 (M): C 178.098 178.098 178.218 -0.120
RESID 74 (M): CA 58.603 58.603 57.976 0.627
RESID 74 (M): CB 32.905 32.905 32.539 0.365
RESID 74 (M): H 7.783 7.783 7.601 0.182
RESID 75 (M): N 116.557 116.557 116.416 0.141
RESID 75 (M): HA 3.998 3.998 4.288 -0.290
RESID 75 (M): C 178.700 178.700 177.222 1.478
RESID 75 (M): CA 55.472 55.472 56.817 -1.345
RESID 75 (M): CB 30.693 30.693 30.828 -0.135
RESID 75 (M): H 8.077 8.077 8.065 0.012
RESID 76 (A): N 122.410 122.410 123.590 -1.180
RESID 76 (A): HA 4.089 4.089 3.883 0.206
RESID 76 (A): C 179.683 179.683 179.444 0.239
RESID 76 (A): CA 54.376 54.376 55.231 -0.855
RESID 76 (A): CB 17.779 17.779 17.832 -0.053
RESID 76 (A): H 8.303 8.303 7.772 0.531
RESID 77 (R): N 116.451 116.451 118.564 -2.113
RESID 77 (R): HA 4.102 4.102 4.009 0.093
RESID 77 (R): C 177.701 177.701 178.775 -1.074
RESID 77 (R): CA 58.042 58.042 58.857 -0.815
RESID 77 (R): CB 30.008 30.008 30.217 -0.209
RESID 77 (R): H 7.622 7.622 7.672 -0.050
RESID 78 (K): N 118.021 118.021 118.066 -0.045
RESID 78 (K): HA 4.239 4.239 3.946 0.293
RESID 78 (K): C 177.525 177.525 178.466 -0.941
RESID 78 (K): CA 56.721 56.721 58.989 -2.268
RESID 78 (K): CB 32.213 32.213 32.078 0.135
RESID 78 (K): H 7.577 7.577 8.037 -0.460
RESID 79 (M): N 118.929 118.929 117.452 1.477
RESID 79 (M): HA 4.351 4.351 4.270 0.081
RESID 79 (M): C 176.322 176.322 176.882 -0.560
RESID 79 (M): CA 56.345 56.345 57.398 -1.053
RESID 79 (M): CB 32.946 32.946 32.904 0.042
RESID 79 (M): H 7.772 7.772 8.028 -0.256
RESID 80 (K): N 120.686 120.686 119.586 1.100
RESID 80 (K): HA 4.327 4.327 4.288 0.039
RESID 80 (K): C 176.395 176.395 175.172 1.223
RESID 80 (K): CA 56.144 56.144 55.669 0.475
RESID 80 (K): CB 32.808 32.808 30.880 1.928
RESID 80 (K): H 7.955 7.955 7.564 0.391
RESID 81 (D): N 121.721 121.721 122.927 -1.206
RESID 81 (D): HA 4.689 4.689 4.547 0.142
RESID 81 (D): C 176.644 176.644 176.847 -0.203
RESID 81 (D): CA 54.286 54.286 55.245 -0.959
RESID 81 (D): CB 40.793 40.793 41.846 -1.054
RESID 81 (D): H 8.341 8.341 7.849 0.492
RESID 82 (T): N 114.594 114.594 115.479 -0.885
RESID 82 (T): HA 4.323 4.323 4.054 0.269
RESID 82 (T): C 174.584 174.584 175.222 -0.638
RESID 82 (T): CA 61.955 61.955 62.955 -0.999
RESID 82 (T): CB 69.586 69.586 67.558 2.028
RESID 82 (T): H 8.123 8.123 8.434 -0.311
RESID 83 (D): N 123.126 123.126 119.537 3.589
RESID 83 (D): HA 4.699 4.699 4.227 0.472
RESID 83 (D): C 176.674 176.674 177.966 -1.292
RESID 83 (D): CA 54.491 54.491 56.572 -2.081
RESID 83 (D): CB 41.040 41.040 39.948 1.092
RESID 83 (D): H 8.439 8.439 8.245 0.194
RESID 84 (S): N 116.982 116.982 117.539 -0.557
RESID 84 (S): HA 4.458 4.458 4.114 0.344
RESID 84 (S): C 175.393 175.393 176.310 -0.917
RESID 84 (S): CA 58.943 58.943 60.883 -1.940
RESID 84 (S): CB 63.550 63.550 62.590 0.960
RESID 84 (S): H 8.418 8.418 8.433 -0.015
RESID 85 (E): N 122.632 122.632 120.304 2.328
RESID 85 (E): HA 4.211 4.211 4.108 0.103
RESID 85 (E): C 177.716 177.716 178.215 -0.499
RESID 85 (E): CA 58.539 58.539 58.852 -0.313
RESID 85 (E): CB 29.227 29.227 29.100 0.127
RESID 85 (E): H 8.504 8.504 8.129 0.375
RESID 86 (E): N 119.077 119.077 121.100 -2.023
RESID 86 (E): HA 4.061 4.061 3.964 0.097
RESID 86 (E): C 178.885 178.885 178.567 0.318
RESID 86 (E): CA 59.365 59.365 59.430 -0.065
RESID 86 (E): CB 29.065 29.065 29.442 -0.377
RESID 86 (E): H 8.333 8.333 8.040 0.293
RESID 87 (E): N 119.138 119.138 119.285 -0.147
RESID 87 (E): HA 4.146 4.146 4.115 0.031
RESID 87 (E): C 179.823 179.823 179.168 0.655
RESID 87 (E): CA 58.910 58.910 58.873 0.037
RESID 87 (E): CB 29.266 29.266 29.762 -0.496
RESID 87 (E): H 8.130 8.130 7.902 0.228
RESID 88 (L): N 122.103 122.103 120.340 1.763
RESID 88 (L): HA 4.391 4.391 4.244 0.147
RESID 88 (L): C 178.905 178.905 178.865 0.040
RESID 88 (L): CA 57.716 57.716 57.156 0.560
RESID 88 (L): CB 41.861 41.861 42.010 -0.149
RESID 88 (L): H 8.152 8.152 7.620 0.532
RESID 89 (R): N 120.092 120.092 119.199 0.893
RESID 89 (R): HA 4.050 4.050 3.938 0.112
RESID 89 (R): C 179.507 179.507 178.519 0.988
RESID 89 (R): CA 59.411 59.411 60.178 -0.767
RESID 89 (R): CB 29.460 29.460 29.649 -0.189
RESID 89 (R): H 8.499 8.499 8.499 -0.000
RESID 90 (E): N 119.315 119.315 119.768 -0.453
RESID 90 (E): HA 4.167 4.167 4.081 0.086
RESID 90 (E): C 178.068 178.068 178.318 -0.250
RESID 90 (E): CA 58.590 58.590 59.226 -0.636
RESID 90 (E): CB 28.929 28.929 29.532 -0.602
RESID 90 (E): H 8.040 8.040 7.738 0.302
RESID 91 (A): N 121.794 121.794 121.666 0.128
RESID 91 (A): HA 4.211 4.211 4.184 0.027
RESID 91 (A): C 179.855 179.855 179.650 0.205
RESID 91 (A): CA 54.726 54.726 54.809 -0.083
RESID 91 (A): CB 17.570 17.570 18.309 -0.739
RESID 91 (A): H 7.996 7.996 7.562 0.434
RESID 92 (F): N 119.368 119.368 119.493 -0.125
RESID 92 (F): HA 3.130 3.130 3.801 -0.671
RESID 92 (F): C 176.454 176.454 177.056 -0.602
RESID 92 (F): CA 61.232 61.232 60.860 0.372
RESID 92 (F): CB 38.927 38.927 38.869 0.058
RESID 92 (F): H 8.360 8.360 8.043 0.317
RESID 93 (R): N 117.178 117.178 118.817 -1.639
RESID 93 (R): HA 3.865 3.865 3.830 0.035
RESID 93 (R): C 178.421 178.421 178.085 0.336
RESID 93 (R): CA 58.841 58.841 59.175 -0.334
RESID 93 (R): CB 29.906 29.906 30.126 -0.220
RESID 93 (R): H 7.895 7.895 7.453 0.442
RESID 94 (V): N 115.719 115.719 118.433 -2.714
RESID 94 (V): HA 3.600 3.600 3.620 -0.020
RESID 94 (V): C 177.334 177.334 177.631 -0.297
RESID 94 (V): CA 65.032 65.032 65.623 -0.591
RESID 94 (V): CB 31.544 31.544 31.750 -0.206
RESID 94 (V): H 7.541 7.541 7.913 -0.372
RESID 95 (E): N 117.921 117.921 117.444 0.477
RESID 95 (E): HA 4.008 4.008 4.046 -0.038
RESID 95 (E): C 176.953 176.953 176.654 0.299
RESID 95 (E): CA 58.256 58.256 58.322 -0.066
RESID 95 (E): CB 28.687 28.687 29.982 -1.295
RESID 95 (E): H 7.011 7.011 7.583 -0.572
RESID 96 (D): N 117.365 117.365 118.836 -1.471
RESID 96 (D): HA 4.450 4.450 4.752 -0.302
RESID 96 (D): C 177.202 177.202 176.796 0.406
RESID 96 (D): CA 51.473 51.473 53.433 -1.960
RESID 96 (D): CB 38.074 38.074 40.324 -2.250
RESID 96 (D): H 7.626 7.626 7.449 0.177
RESID 97 (K): N 124.733 124.733 125.356 -0.623
RESID 97 (K): HA 3.901 3.901 4.081 -0.180
RESID 97 (K): C 178.333 178.333 177.992 0.341
RESID 97 (K): CA 58.605 58.605 57.741 0.864
RESID 97 (K): CB 32.430 32.430 32.507 -0.077
RESID 97 (K): H 7.357 7.357 8.192 -0.835
RESID 98 (D): N 114.048 114.048 115.366 -1.318
RESID 98 (D): HA 4.568 4.568 4.481 0.087
RESID 98 (D): C 177.775 177.775 177.588 0.187
RESID 98 (D): CA 52.657 52.657 54.256 -1.599
RESID 98 (D): CB 39.593 39.593 40.536 -0.943
RESID 98 (D): H 8.352 8.352 7.858 0.494
RESID 99 (G): N 109.454 109.454 108.760 0.694
RESID 99 (G): C 175.082 175.082 175.182 -0.100
RESID 99 (G): CA 46.827 46.827 45.718 1.109
RESID 99 (G): H 7.828 7.828 8.142 -0.314
RESID 100 (N): N 119.607 119.607 118.956 0.651
RESID 100 (N): HA 4.635 4.635 4.739 -0.104
RESID 100 (N): C 175.969 175.969 176.887 -0.918
RESID 100 (N): CA 52.483 52.483 53.041 -0.558
RESID 100 (N): CB 37.881 37.881 39.172 -1.292
RESID 100 (N): H 8.334 8.334 8.326 0.008
RESID 101 (G): N 113.007 113.007 107.496 5.511
RESID 101 (G): C 172.314 172.314 172.835 -0.521
RESID 101 (G): CA 44.682 44.682 45.045 -0.364
RESID 101 (G): H 10.640 10.640 8.909 1.731
RESID 102 (Y): N 115.913 115.913 118.773 -2.860
RESID 102 (Y): HA 5.186 5.186 5.272 -0.086
RESID 102 (Y): C 174.736 174.736 175.100 -0.364
RESID 102 (Y): CA 55.662 55.662 56.471 -0.809
RESID 102 (Y): CB 42.801 42.801 40.857 1.944
RESID 102 (Y): H 7.610 7.610 8.165 -0.555
RESID 103 (I): N 127.698 127.698 124.629 3.069
RESID 103 (I): HA 4.816 4.816 4.380 0.436
RESID 103 (I): C 175.634 175.634 175.788 -0.154
RESID 103 (I): CA 60.438 60.438 59.096 1.342
RESID 103 (I): CB 38.919 38.919 37.449 1.470
RESID 103 (I): H 10.228 10.228 8.182 2.046
RESID 104 (S): N 123.581 123.581 122.645 0.936
RESID 104 (S): HA 4.849 4.849 5.044 -0.195
RESID 104 (S): C 175.191 175.191 175.655 -0.464
RESID 104 (S): CA 55.499 55.499 56.425 -0.926
RESID 104 (S): CB 66.371 66.371 66.235 0.136
RESID 104 (S): H 8.947 8.947 8.256 0.691
RESID 105 (A): N 122.829 122.829 123.593 -0.764
RESID 105 (A): HA 3.929 3.929 4.253 -0.324
RESID 105 (A): C 179.272 179.272 179.177 0.095
RESID 105 (A): CA 55.660 55.660 55.266 0.394
RESID 105 (A): CB 17.683 17.683 18.514 -0.831
RESID 105 (A): H 9.251 9.251 9.080 0.171
RESID 106 (A): N 118.442 118.442 120.489 -2.047
RESID 106 (A): HA 4.037 4.037 4.150 -0.113
RESID 106 (A): C 181.180 181.180 179.768 1.412
RESID 106 (A): CA 54.841 54.841 54.779 0.062
RESID 106 (A): CB 18.043 18.043 18.433 -0.390
RESID 106 (A): H 8.209 8.209 7.981 0.228
RESID 107 (E): N 118.406 118.406 118.960 -0.554
RESID 107 (E): HA 3.992 3.992 4.061 -0.069
RESID 107 (E): C 179.272 179.272 179.121 0.151
RESID 107 (E): CA 59.141 59.141 58.865 0.276
RESID 107 (E): CB 28.756 28.756 29.658 -0.902
RESID 107 (E): H 7.752 7.752 7.587 0.165
RESID 108 (L): N 122.413 122.413 120.650 1.763
RESID 108 (L): HA 4.072 4.072 4.037 0.035
RESID 108 (L): C 178.553 178.553 178.739 -0.186
RESID 108 (L): CA 57.292 57.292 57.922 -0.630
RESID 108 (L): CB 41.443 41.443 41.716 -0.273
RESID 108 (L): H 8.793 8.793 8.369 0.424
RESID 109 (R): N 118.074 118.074 118.673 -0.599
RESID 109 (R): HA 3.857 3.857 3.964 -0.107
RESID 109 (R): C 179.140 179.140 178.816 0.324
RESID 109 (R): CA 59.786 59.786 59.048 0.738
RESID 109 (R): CB 29.824 29.824 29.709 0.115
RESID 109 (R): H 8.421 8.421 7.849 0.572
RESID 110 (I): N 120.191 120.191 118.935 1.256
RESID 110 (I): HA 3.787 3.787 3.918 -0.131
RESID 110 (I): C 177.804 177.804 178.072 -0.268
RESID 110 (I): CA 64.553 64.553 64.100 0.453
RESID 110 (I): CB 38.058 38.058 38.011 0.047
RESID 110 (I): H 7.401 7.401 7.681 -0.280
RESID 111 (V): N 120.330 120.330 116.600 3.730
RESID 111 (V): HA 3.763 3.763 3.748 0.015
RESID 111 (V): C 178.802 178.802 177.395 1.407
RESID 111 (V): CA 65.690 65.690 65.874 -0.184
RESID 111 (V): CB 31.592 31.592 32.092 -0.500
RESID 111 (V): H 7.907 7.907 7.138 0.769
RESID 112 (M): N 116.794 116.794 119.242 -2.448
RESID 112 (M): HA 4.396 4.396 4.363 0.033
RESID 112 (M): C 178.890 178.890 178.521 0.369
RESID 112 (M): CA 56.719 56.719 55.959 0.760
RESID 112 (M): CB 30.384 30.384 31.390 -1.006
RESID 112 (M): H 8.355 8.355 8.329 0.026
RESID 113 (T): N 117.282 117.282 113.292 3.990
RESID 113 (T): HA 4.187 4.187 3.962 0.225
RESID 113 (T): C 178.112 178.112 176.837 1.275
RESID 113 (T): CA 65.902 65.902 66.209 -0.307
RESID 113 (T): CB 68.642 68.642 68.212 0.430
RESID 113 (T): H 8.314 8.314 8.204 0.110
RESID 114 (N): N 122.220 122.220 118.917 3.303
RESID 114 (N): HA 4.592 4.592 4.597 -0.005
RESID 114 (N): C 176.644 176.644 177.141 -0.497
RESID 114 (N): CA 55.154 55.154 54.823 0.331
RESID 114 (N): CB 37.596 37.596 38.689 -1.093
RESID 114 (N): H 8.483 8.483 7.745 0.738
RESID 115 (R): N 117.970 117.970 117.831 0.139
RESID 115 (R): HA 4.429 4.429 4.391 0.038
RESID 115 (R): C 176.366 176.366 177.117 -0.751
RESID 115 (R): CA 56.399 56.399 56.962 -0.563
RESID 115 (R): CB 30.500 30.500 30.505 -0.005
RESID 115 (R): H 7.776 7.776 8.088 -0.312
RESID 116 (G): N 107.547 107.547 107.161 0.386
RESID 116 (G): C 174.384 174.384 175.198 -0.814
RESID 116 (G): CA 45.207 45.207 45.533 -0.326
RESID 116 (G): H 7.968 7.968 7.930 0.038
RESID 117 (E): N 119.975 119.975 120.943 -0.968
RESID 117 (E): HA 4.406 4.406 4.362 0.044
RESID 117 (E): C 175.558 175.558 175.635 -0.077
RESID 117 (E): CA 55.177 55.177 54.738 0.439
RESID 117 (E): CB 30.400 30.400 28.776 1.624
RESID 117 (E): H 7.934 7.934 8.012 -0.078
RESID 118 (K): N 124.035 124.035 121.711 2.324
RESID 118 (K): HA 4.404 4.404 4.163 0.241
RESID 118 (K): C 175.441 175.441 176.032 -0.591
RESID 118 (K): CA 55.267 55.267 56.895 -1.628
RESID 118 (K): CB 31.850 31.850 32.669 -0.819
RESID 118 (K): H 8.626 8.626 7.490 1.136
RESID 119 (L): N 124.745 124.745 128.083 -3.338
RESID 119 (L): HA 4.770 4.770 4.781 -0.011
RESID 119 (L): C 178.127 178.127 177.277 0.850
RESID 119 (L): CA 53.839 53.839 52.931 0.908
RESID 119 (L): CB 44.323 44.323 43.573 0.750
RESID 119 (L): H 8.140 8.140 8.142 -0.002
RESID 120 (T): N 114.555 114.555 117.105 -2.550
RESID 120 (T): HA 4.477 4.477 4.288 0.189
RESID 120 (T): C 175.514 175.514 175.695 -0.181
RESID 120 (T): CA 60.613 60.613 62.694 -2.081
RESID 120 (T): CB 70.902 70.902 69.598 1.304
RESID 120 (T): H 9.220 9.220 8.309 0.911
RESID 121 (D): N 121.128 121.128 122.713 -1.585
RESID 121 (D): HA 4.228 4.228 4.230 -0.002
RESID 121 (D): C 178.655 178.655 178.283 0.372
RESID 121 (D): CA 57.752 57.752 57.812 -0.060
RESID 121 (D): CB 39.315 39.315 40.394 -1.079
RESID 121 (D): H 8.921 8.921 8.802 0.119
RESID 122 (E): N 119.266 119.266 120.149 -0.883
RESID 122 (E): HA 4.119 4.119 4.094 0.025
RESID 122 (E): C 179.184 179.184 178.719 0.465
RESID 122 (E): CA 59.772 59.772 59.092 0.680
RESID 122 (E): CB 28.866 28.866 29.158 -0.292
RESID 122 (E): H 8.712 8.712 8.495 0.217
RESID 123 (E): N 120.455 120.455 117.176 3.279
RESID 123 (E): HA 4.023 4.023 4.145 -0.122
RESID 123 (E): C 180.123 180.123 178.974 1.149
RESID 123 (E): CA 59.090 59.090 59.155 -0.065
RESID 123 (E): CB 30.213 30.213 29.188 1.025
RESID 123 (E): H 7.763 7.763 8.439 -0.676
RESID 124 (V): N 121.726 121.726 115.168 6.558
RESID 124 (V): HA 3.607 3.607 3.978 -0.371
RESID 124 (V): C 177.337 177.337 177.566 -0.229
RESID 124 (V): CA 66.732 66.732 65.649 1.083
RESID 124 (V): CB 31.042 31.042 30.996 0.046
RESID 124 (V): H 8.119 8.119 8.097 0.022
RESID 125 (D): N 119.880 119.880 120.770 -0.890
RESID 125 (D): HA 4.351 4.351 4.424 -0.073
RESID 125 (D): C 179.323 179.323 177.507 1.816
RESID 125 (D): CA 57.375 57.375 57.760 -0.385
RESID 125 (D): CB 40.112 40.112 41.175 -1.062
RESID 125 (D): H 8.051 8.051 7.494 0.557
RESID 126 (E): N 119.798 119.798 120.650 -0.852
RESID 126 (E): HA 4.021 4.021 4.008 0.013
RESID 126 (E): C 177.966 177.966 178.760 -0.794
RESID 126 (E): CA 58.973 58.973 59.185 -0.212
RESID 126 (E): CB 29.084 29.084 29.709 -0.625
RESID 126 (E): H 8.047 8.047 7.877 0.170
RESID 127 (M): N 119.443 119.443 117.052 2.391
RESID 127 (M): HA 4.137 4.137 4.162 -0.025
RESID 127 (M): C 179.859 179.859 178.907 0.952
RESID 127 (M): CA 59.137 59.137 57.950 1.187
RESID 127 (M): CB 32.239 32.239 31.640 0.599
RESID 127 (M): H 7.795 7.795 7.926 -0.131
RESID 128 (I): N 120.667 120.667 118.959 1.708
RESID 128 (I): HA 3.521 3.521 3.569 -0.048
RESID 128 (I): C 177.657 177.657 177.943 -0.286
RESID 128 (I): CA 63.812 63.812 65.052 -1.240
RESID 128 (I): CB 35.987 35.987 37.595 -1.608
RESID 128 (I): H 8.158 8.158 7.718 0.440
RESID 129 (R): N 119.725 119.725 119.310 0.415
RESID 129 (R): HA 4.069 4.069 4.079 -0.010
RESID 129 (R): C 178.920 178.920 178.127 0.793
RESID 129 (R): CA 59.615 59.615 59.077 0.538
RESID 129 (R): CB 29.882 29.882 30.034 -0.152
RESID 129 (R): H 8.270 8.270 7.406 0.864
RESID 130 (E): N 115.236 115.236 115.344 -0.108
RESID 130 (E): HA 4.094 4.094 4.234 -0.140
RESID 130 (E): C 177.349 177.349 177.751 -0.402
RESID 130 (E): CA 57.900 57.900 58.233 -0.333
RESID 130 (E): CB 29.823 29.823 29.524 0.299
RESID 130 (E): H 7.953 7.953 8.023 -0.070
RESID 131 (T): N 112.585 112.585 112.022 0.563
RESID 131 (T): HA 4.239 4.239 4.421 -0.182
RESID 131 (T): C 174.149 174.149 172.976 1.173
RESID 131 (T): CA 62.887 62.887 62.416 0.471
RESID 131 (T): CB 69.337 69.337 70.377 -1.040
RESID 131 (T): H 7.465 7.465 7.512 -0.047
RESID 132 (D): N 121.237 121.237 120.378 0.859
RESID 132 (D): HA 4.478 4.478 4.901 -0.423
RESID 132 (D): C 175.777 175.777 176.363 -0.586
RESID 132 (D): CA 53.954 53.954 52.351 1.603
RESID 132 (D): CB 40.440 40.440 43.133 -2.693
RESID 132 (D): H 8.070 8.070 7.818 0.252
RESID 133 (I): N 127.244 127.244 123.876 3.368
RESID 133 (I): HA 3.976 3.976 4.084 -0.108
RESID 133 (I): C 177.628 177.628 176.511 1.117
RESID 133 (I): CA 62.866 62.866 61.332 1.534
RESID 133 (I): CB 38.478 38.478 38.296 0.182
RESID 133 (I): H 8.345 8.345 8.543 -0.198
RESID 134 (D): N 116.893 116.893 118.385 -1.492
RESID 134 (D): HA 4.533 4.533 4.558 -0.025
RESID 134 (D): C 178.259 178.259 177.531 0.728
RESID 134 (D): CA 53.543 53.543 54.266 -0.723
RESID 134 (D): CB 39.838 39.838 40.744 -0.906
RESID 134 (D): H 8.297 8.297 7.930 0.367
RESID 135 (G): N 108.287 108.287 108.362 -0.075
RESID 135 (G): C 175.250 175.250 175.622 -0.372
RESID 135 (G): CA 47.097 47.097 46.093 1.004
RESID 135 (G): H 7.623 7.623 8.035 -0.412
RESID 136 (D): N 120.541 120.541 120.637 -0.096
RESID 136 (D): HA 4.480 4.480 4.544 -0.064
RESID 136 (D): C 177.584 177.584 177.947 -0.363
RESID 136 (D): CA 53.375 53.375 53.714 -0.339
RESID 136 (D): CB 39.893 39.893 40.936 -1.043
RESID 136 (D): H 8.290 8.290 8.215 0.075
RESID 137 (G): N 112.490 112.490 109.190 3.300
RESID 137 (G): C 172.828 172.828 173.221 -0.393
RESID 137 (G): CA 45.470 45.470 45.308 0.162
RESID 137 (G): H 10.224 10.224 8.166 2.058
RESID 138 (Q): N 115.266 115.266 117.509 -2.243
RESID 138 (Q): HA 4.869 4.869 5.267 -0.398
RESID 138 (Q): C 174.677 174.677 174.825 -0.148
RESID 138 (Q): CA 52.786 52.786 54.704 -1.918
RESID 138 (Q): CB 31.743 31.743 34.054 -2.311
RESID 138 (Q): H 7.992 7.992 8.343 -0.351
RESID 139 (V): N 125.667 125.667 125.278 0.389
RESID 139 (V): HA 5.112 5.112 4.774 0.338
RESID 139 (V): C 175.763 175.763 175.658 0.105
RESID 139 (V): CA 61.679 61.679 60.897 0.782
RESID 139 (V): CB 33.532 33.532 33.370 0.162
RESID 139 (V): H 9.227 9.227 8.352 0.875
RESID 140 (N): N 128.431 128.431 125.060 3.371
RESID 140 (N): HA 5.274 5.274 5.438 -0.164
RESID 140 (N): C 175.079 175.079 175.836 -0.757
RESID 140 (N): CA 50.666 50.666 51.599 -0.933
RESID 140 (N): CB 38.227 38.227 41.218 -2.991
RESID 140 (N): H 9.360 9.360 8.445 0.915
RESID 141 (Y): N 119.146 119.146 121.021 -1.875
RESID 141 (Y): HA 3.386 3.386 3.622 -0.236
RESID 141 (Y): C 176.092 176.092 176.972 -0.880
RESID 141 (Y): CA 62.058 62.058 61.984 0.074
RESID 141 (Y): CB 37.359 37.359 38.207 -0.848
RESID 141 (Y): H 8.451 8.451 8.847 -0.396
RESID 142 (E): N 118.431 118.431 117.614 0.817
RESID 142 (E): HA 3.682 3.682 3.887 -0.205
RESID 142 (E): C 180.226 180.226 177.423 2.803
RESID 142 (E): CA 60.083 60.083 59.052 1.031
RESID 142 (E): CB 28.546 28.546 28.844 -0.298
RESID 142 (E): H 8.097 8.097 8.703 -0.606
RESID 143 (E): N 120.068 120.068 118.922 1.146
RESID 143 (E): HA 3.990 3.990 4.228 -0.238
RESID 143 (E): C 179.060 179.060 178.515 0.545
RESID 143 (E): CA 58.574 58.574 58.503 0.071
RESID 143 (E): CB 29.182 29.182 30.212 -1.030
RESID 143 (E): H 8.667 8.667 7.319 1.348
RESID 144 (F): N 123.392 123.392 122.164 1.228
RESID 144 (F): HA 3.967 3.967 4.161 -0.194
RESID 144 (F): C 176.982 176.982 177.500 -0.518
RESID 144 (F): CA 61.446 61.446 60.898 0.548
RESID 144 (F): CB 39.695 39.695 39.139 0.555
RESID 144 (F): H 8.731 8.731 8.859 -0.128
RESID 145 (V): N 119.201 119.201 118.306 0.895
RESID 145 (V): HA 3.193 3.193 3.294 -0.101
RESID 145 (V): C 179.228 179.228 177.516 1.712
RESID 145 (V): CA 66.662 66.662 65.480 1.182
RESID 145 (V): CB 31.284 31.284 31.110 0.174
RESID 145 (V): H 8.671 8.671 7.512 1.159
RESID 146 (Q): N 119.252 119.252 117.523 1.729
RESID 146 (Q): HA 3.916 3.916 3.937 -0.021
RESID 146 (Q): C 177.825 177.825 178.051 -0.226
RESID 146 (Q): CA 58.567 58.567 58.902 -0.335
RESID 146 (Q): CB 27.820 27.820 28.182 -0.362
RESID 146 (Q): H 7.767 7.767 8.003 -0.236
RESID 147 (R): N 118.529 118.529 119.507 -0.978
RESID 147 (R): HA 4.172 4.172 4.012 0.160
RESID 147 (R): C 178.112 178.112 177.514 0.598
RESID 147 (R): CA 57.509 57.509 59.125 -1.616
RESID 147 (R): CB 30.114 30.114 29.817 0.297
RESID 147 (R): H 7.628 7.628 7.414 0.214
RESID 148 (M): N 115.755 115.755 116.066 -0.311
RESID 148 (M): HA 4.304 4.304 4.327 -0.023
RESID 148 (M): C 177.628 177.628 177.088 0.540
RESID 148 (M): CA 55.489 55.489 56.294 -0.805
RESID 148 (M): CB 31.773 31.773 32.474 -0.701
RESID 148 (M): H 8.003 8.003 7.289 0.714
RESID 149 (T): N 110.062 110.062 114.630 -4.568
RESID 149 (T): HA 4.349 4.349 4.139 0.210
RESID 149 (T): C 174.149 174.149 174.881 -0.732
RESID 149 (T): CA 61.775 61.775 64.220 -2.445
RESID 149 (T): CB 69.780 69.780 68.819 0.961
RESID 149 (T): H 7.682 7.682 7.599 0.083
RESID 150 (A): N 126.503 126.503 126.117 0.386
RESID 150 (A): HA 4.330 4.330 3.985 0.345
RESID 150 (A): CA 52.535 52.535 53.241 -0.706
RESID 150 (A): CB 18.734 18.734 18.572 0.162
RESID 150 (A): H 7.651 7.651 7.485 0.166
N HA C CA CB H
RESID 3 (M): 2.237 0.509 -0.496 -2.958 1.159 0.514
RESID 4 (A): 4.191 -0.080 0.216 -0.388 -0.092 0.561
RESID 5 (D): -0.048 -0.039 -1.300 -0.963 -0.373 0.796
RESID 6 (Q): -0.643 0.068 0.337 -0.924 0.433 -0.143
RESID 7 (L): 5.331 -0.307 1.792 1.405 -1.165 0.577
RESID 8 (T): 4.019 -0.170 -0.096 0.534 -0.256 0.799
RESID 9 (E): 0.415 -0.117 0.925 0.298 -0.472 0.099
RESID 10 (E): 0.245 0.009 -0.010 0.753 -0.541 0.867
RESID 11 (Q): 1.870 -0.485 -0.362 0.312 -0.108 -0.025
RESID 12 (I): -1.387 -0.330 0.031 0.918 -0.065 0.225
RESID 13 (A): -2.060 0.163 1.957 -0.781 -0.509 -0.038
RESID 14 (E): 0.713 0.052 1.330 0.531 -0.122 -0.157
RESID 15 (F): -1.333 0.529 0.729 -3.333 -1.929 0.226
RESID 16 (K): 4.068 0.249 0.470 0.629 0.010 0.887
RESID 17 (E): -0.090 0.081 0.561 -0.238 -0.445 -0.162
RESID 18 (A): 0.519 0.123 -0.800 -0.210 -0.757 -0.021
RESID 19 (F): 1.286 -0.573 0.023 0.825 0.229 0.678
RESID 20 (S): -2.385 -0.068 -0.813 -1.297 -0.463 0.093
RESID 21 (L): 3.354 -0.286 0.085 -0.052 -0.451 -0.069
RESID 22 (F): -5.737 -0.012 0.989 -1.535 0.912 -0.405
RESID 23 (D): -1.411 -0.139 0.328 -1.767 -2.008 0.062
RESID 24 (K): -1.272 0.014 0.355 -0.537 0.020 -0.422
RESID 25 (D): -1.192 0.110 0.189 -1.775 -1.330 0.043
RESID 26 (G): 0.500 ----- -0.081 0.933 ----- -0.105
RESID 27 (D): 0.657 -0.115 -0.434 -0.038 -0.831 -0.014
RESID 28 (G): 4.179 ----- -0.172 -0.182 ----- 2.438
RESID 29 (T): 0.490 -0.174 -1.241 -0.486 0.502 -0.154
RESID 30 (I): -0.899 0.388 -0.296 -0.398 1.814 0.830
RESID 31 (T): -6.745 0.232 -0.033 -3.230 2.107 -0.430
RESID 32 (T): -2.948 -0.113 0.753 -0.382 -1.263 0.110
RESID 33 (K): -1.223 0.205 1.068 -0.294 0.416 -0.922
RESID 34 (E): 2.676 -0.026 -0.257 -0.013 0.064 0.106
RESID 35 (L): -0.424 -0.205 -0.242 -0.426 0.564 0.223
RESID 36 (G): 23.189 ----- -0.968 0.807 ----- 0.398
RESID 37 (T): -0.720 -0.054 1.045 0.106 -0.668 0.249
RESID 38 (V): 0.567 -0.065 1.845 -0.062 0.051 -0.091
RESID 39 (M): 1.698 0.051 1.161 0.137 -1.152 0.570
RESID 40 (R): -0.397 0.596 2.480 -0.227 -1.329 0.942
RESID 41 (S): 3.239 0.132 -0.103 0.544 -0.290 0.425
RESID 42 (L): 0.175 0.097 0.269 -0.407 0.028 0.078
RESID 43 (G): -0.045 ----- -0.602 0.504 ----- 0.195
RESID 44 (Q): -2.340 0.135 -1.021 -0.790 0.387 0.140
RESID 45 (N): -2.435 0.209 ----- 0.395 -0.758 0.196
RESID 46 (P): ----- -0.027 1.338 -0.185 -1.919 -----
RESID 47 (T): 1.732 -0.064 -0.529 0.517 -0.390 0.868
RESID 48 (E): -1.859 0.095 0.404 -0.117 -0.757 -0.115
RESID 49 (A): 0.531 -0.025 0.347 0.041 -0.102 0.031
RESID 50 (E): -0.696 -0.073 1.242 0.076 -0.121 0.236
RESID 51 (L): 2.213 -0.106 -0.769 1.354 1.415 0.643
RESID 52 (Q): -1.289 -0.106 0.999 -0.675 -0.131 -0.294
RESID 53 (D): 0.496 -0.014 0.626 0.207 -0.795 0.461
RESID 54 (M): 1.854 -0.153 0.569 0.218 0.412 0.435
RESID 55 (I): -1.644 -0.246 0.340 0.135 -1.268 0.282
RESID 56 (N): -0.794 -0.021 -0.117 -0.505 -0.437 0.314
RESID 57 (E): -1.987 -0.157 -0.376 0.604 0.136 -0.418
RESID 58 (V): -10.141 0.506 -0.619 -3.273 0.207 -0.158
RESID 59 (D): 1.107 0.050 0.193 -1.237 -1.239 -0.312
RESID 60 (A): -20.873 0.095 0.137 0.015 -0.224 0.439
RESID 61 (D): -4.429 0.097 0.115 -1.461 -1.402 -0.129
RESID 62 (G): -1.128 ----- 0.125 1.560 ----- -0.589
RESID 63 (N): 0.185 -0.118 0.412 -0.336 -1.994 -0.563
RESID 64 (G): 4.249 ----- -0.352 0.103 ----- 2.365
RESID 65 (T): -4.649 0.147 -0.027 -2.106 -0.922 -0.430
RESID 66 (I): -0.617 0.716 0.534 -1.443 0.128 0.455
RESID 67 (D): 1.355 0.218 -0.439 -0.084 -2.202 0.154
RESID 68 (F): -5.151 0.175 ----- 1.296 -1.065 0.027
RESID 69 (P): ----- -0.008 1.383 0.721 -0.554 -----
RESID 70 (E): -0.267 -0.023 0.098 0.342 -0.339 0.334
RESID 71 (F): 1.293 -0.169 0.467 -0.289 0.367 0.699
RESID 72 (L): 0.251 -0.047 -0.024 -0.396 0.581 0.929
RESID 73 (T): 5.179 -0.033 -0.868 1.222 -0.660 -0.114
RESID 74 (M): -1.178 -0.378 -0.120 0.627 0.365 0.182
RESID 75 (M): 0.141 -0.290 1.478 -1.345 -0.135 0.012
RESID 76 (A): -1.180 0.206 0.239 -0.855 -0.053 0.531
RESID 77 (R): -2.113 0.093 -1.074 -0.815 -0.209 -0.050
RESID 78 (K): -0.045 0.293 -0.941 -2.268 0.135 -0.460
RESID 79 (M): 1.477 0.081 -0.560 -1.053 0.042 -0.256
RESID 80 (K): 1.100 0.039 1.223 0.475 1.928 0.391
RESID 81 (D): -1.206 0.142 -0.203 -0.959 -1.054 0.492
RESID 82 (T): -0.885 0.269 -0.638 -0.999 2.028 -0.311
RESID 83 (D): 3.589 0.472 -1.292 -2.081 1.092 0.194
RESID 84 (S): -0.557 0.344 -0.917 -1.940 0.960 -0.015
RESID 85 (E): 2.328 0.103 -0.499 -0.313 0.127 0.375
RESID 86 (E): -2.023 0.097 0.318 -0.065 -0.377 0.293
RESID 87 (E): -0.147 0.031 0.655 0.037 -0.496 0.228
RESID 88 (L): 1.763 0.147 0.040 0.560 -0.149 0.532
RESID 89 (R): 0.893 0.112 0.988 -0.767 -0.189 -0.000
RESID 90 (E): -0.453 0.086 -0.250 -0.636 -0.602 0.302
RESID 91 (A): 0.128 0.027 0.205 -0.083 -0.739 0.434
RESID 92 (F): -0.125 -0.671 -0.602 0.372 0.058 0.317
RESID 93 (R): -1.639 0.035 0.336 -0.334 -0.220 0.442
RESID 94 (V): -2.714 -0.020 -0.297 -0.591 -0.206 -0.372
RESID 95 (E): 0.477 -0.038 0.299 -0.066 -1.295 -0.572
RESID 96 (D): -1.471 -0.302 0.406 -1.960 -2.250 0.177
RESID 97 (K): -0.623 -0.180 0.341 0.864 -0.077 -0.835
RESID 98 (D): -1.318 0.087 0.187 -1.599 -0.943 0.494
RESID 99 (G): 0.694 ----- -0.100 1.109 ----- -0.314
RESID 100 (N): 0.651 -0.104 -0.918 -0.558 -1.292 0.008
RESID 101 (G): 5.511 ----- -0.521 -0.364 ----- 1.731
RESID 102 (Y): -2.860 -0.086 -0.364 -0.809 1.944 -0.555
RESID 103 (I): 3.069 0.436 -0.154 1.342 1.470 2.046
RESID 104 (S): 0.936 -0.195 -0.464 -0.926 0.136 0.691
RESID 105 (A): -0.764 -0.324 0.095 0.394 -0.831 0.171
RESID 106 (A): -2.047 -0.113 1.412 0.062 -0.390 0.228
RESID 107 (E): -0.554 -0.069 0.151 0.276 -0.902 0.165
RESID 108 (L): 1.763 0.035 -0.186 -0.630 -0.273 0.424
RESID 109 (R): -0.599 -0.107 0.324 0.738 0.115 0.572
RESID 110 (I): 1.256 -0.131 -0.268 0.453 0.047 -0.280
RESID 111 (V): 3.730 0.015 1.407 -0.184 -0.500 0.769
RESID 112 (M): -2.448 0.033 0.369 0.760 -1.006 0.026
RESID 113 (T): 3.990 0.225 1.275 -0.307 0.430 0.110
RESID 114 (N): 3.303 -0.005 -0.497 0.331 -1.093 0.738
RESID 115 (R): 0.139 0.038 -0.751 -0.563 -0.005 -0.312
RESID 116 (G): 0.386 ----- -0.814 -0.326 ----- 0.038
RESID 117 (E): -0.968 0.044 -0.077 0.439 1.624 -0.078
RESID 118 (K): 2.324 0.241 -0.591 -1.628 -0.819 1.136
RESID 119 (L): -3.338 -0.011 0.850 0.908 0.750 -0.002
RESID 120 (T): -2.550 0.189 -0.181 -2.081 1.304 0.911
RESID 121 (D): -1.585 -0.002 0.372 -0.060 -1.079 0.119
RESID 122 (E): -0.883 0.025 0.465 0.680 -0.292 0.217
RESID 123 (E): 3.279 -0.122 1.149 -0.065 1.025 -0.676
RESID 124 (V): 6.558 -0.371 -0.229 1.083 0.046 0.022
RESID 125 (D): -0.890 -0.073 1.816 -0.385 -1.062 0.557
RESID 126 (E): -0.852 0.013 -0.794 -0.212 -0.625 0.170
RESID 127 (M): 2.391 -0.025 0.952 1.187 0.599 -0.131
RESID 128 (I): 1.708 -0.048 -0.286 -1.240 -1.608 0.440
RESID 129 (R): 0.415 -0.010 0.793 0.538 -0.152 0.864
RESID 130 (E): -0.108 -0.140 -0.402 -0.333 0.299 -0.070
RESID 131 (T): 0.563 -0.182 1.173 0.471 -1.040 -0.047
RESID 132 (D): 0.859 -0.423 -0.586 1.603 -2.693 0.252
RESID 133 (I): 3.368 -0.108 1.117 1.534 0.182 -0.198
RESID 134 (D): -1.492 -0.025 0.728 -0.723 -0.906 0.367
RESID 135 (G): -0.075 ----- -0.372 1.004 ----- -0.412
RESID 136 (D): -0.096 -0.064 -0.363 -0.339 -1.043 0.075
RESID 137 (G): 3.300 ----- -0.393 0.162 ----- 2.058
RESID 138 (Q): -2.243 -0.398 -0.148 -1.918 -2.311 -0.351
RESID 139 (V): 0.389 0.338 0.105 0.782 0.162 0.875
RESID 140 (N): 3.371 -0.164 -0.757 -0.933 -2.991 0.915
RESID 141 (Y): -1.875 -0.236 -0.880 0.074 -0.848 -0.396
RESID 142 (E): 0.817 -0.205 2.803 1.031 -0.298 -0.606
RESID 143 (E): 1.146 -0.238 0.545 0.071 -1.030 1.348
RESID 144 (F): 1.228 -0.194 -0.518 0.548 0.555 -0.128
RESID 145 (V): 0.895 -0.101 1.712 1.182 0.174 1.159
RESID 146 (Q): 1.729 -0.021 -0.226 -0.335 -0.362 -0.236
RESID 147 (R): -0.978 0.160 0.598 -1.616 0.297 0.214
RESID 148 (M): -0.311 -0.023 0.540 -0.805 -0.701 0.714
RESID 149 (T): -4.568 0.210 -0.732 -2.445 0.961 0.083
RESID 150 (A): 0.386 0.345 ----- -0.706 0.162 0.166
DATA CS_STAT_INFO N RMS: 3.520 ppm Count: 146 Average Difference: -0.117 +/- 3.530 ppm
DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 160 Average Difference: -0.039 +/- 0.243 ppm
DATA CS_STAT_INFO C RMS: 0.801 ppm Count: 146 Average Difference: -0.143 +/- 0.791 ppm
DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 149 Average Difference: 0.250 +/- 1.016 ppm
DATA CS_STAT_INFO CB RMS: 0.971 ppm Count: 138 Average Difference: 0.268 +/- 0.937 ppm
DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 147 Average Difference: -0.230 +/- 0.558 ppm
############################################################################
For conformer 11:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.421 4.421 4.366 0.055
RESID 2 (L): C 177.129 177.129 179.036 -1.907
RESID 2 (L): CA 55.122 55.122 57.653 -2.531
RESID 2 (L): CB 42.453 42.453 41.413 1.040
RESID 2 (L): H 8.641 8.641 8.185 0.456
RESID 3 (M): N 120.143 120.143 116.675 3.468
RESID 3 (M): HA 4.451 4.451 4.052 0.399
RESID 3 (M): C 176.835 176.835 177.761 -0.926
RESID 3 (M): CA 55.160 55.160 58.233 -3.073
RESID 3 (M): CB 32.584 32.584 31.479 1.105
RESID 3 (M): H 8.396 8.396 7.943 0.453
RESID 4 (A): N 123.344 123.344 118.105 5.239
RESID 4 (A): HA 4.060 4.060 4.035 0.025
RESID 4 (A): C 177.922 177.922 177.974 -0.052
RESID 4 (A): CA 53.550 53.550 53.303 0.247
RESID 4 (A): CB 18.556 18.556 18.476 0.080
RESID 4 (A): H 8.396 8.396 7.588 0.808
RESID 5 (D): N 116.052 116.052 117.866 -1.814
RESID 5 (D): HA 4.509 4.509 4.610 -0.101
RESID 5 (D): C 176.366 176.366 177.483 -1.117
RESID 5 (D): CA 54.623 54.623 55.428 -0.805
RESID 5 (D): CB 40.263 40.263 41.166 -0.902
RESID 5 (D): H 8.114 8.114 7.680 0.434
RESID 6 (Q): N 117.717 117.717 117.227 0.490
RESID 6 (Q): HA 4.377 4.377 4.279 0.098
RESID 6 (Q): C 175.842 175.842 176.599 -0.757
RESID 6 (Q): CA 55.311 55.311 55.846 -0.534
RESID 6 (Q): CB 29.590 29.590 29.328 0.263
RESID 6 (Q): H 7.935 7.935 7.839 0.096
RESID 7 (L): N 121.086 121.086 121.215 -0.129
RESID 7 (L): HA 4.676 4.676 4.446 0.230
RESID 7 (L): C 177.496 177.496 176.888 0.608
RESID 7 (L): CA 54.065 54.065 54.553 -0.489
RESID 7 (L): CB 43.268 43.268 42.407 0.861
RESID 7 (L): H 7.713 7.713 7.413 0.300
RESID 8 (T): N 112.688 112.688 110.484 2.204
RESID 8 (T): HA 4.475 4.475 4.565 -0.090
RESID 8 (T): C 175.511 175.511 175.559 -0.048
RESID 8 (T): CA 60.256 60.256 60.097 0.159
RESID 8 (T): CB 71.019 71.019 70.502 0.517
RESID 8 (T): H 8.800 8.800 8.030 0.770
RESID 9 (E): N 120.380 120.380 121.007 -0.627
RESID 9 (E): HA 3.980 3.980 3.999 -0.019
RESID 9 (E): C 179.492 179.492 178.924 0.568
RESID 9 (E): CA 59.926 59.926 59.687 0.239
RESID 9 (E): CB 28.925 28.925 29.407 -0.482
RESID 9 (E): H 9.040 9.040 8.975 0.065
RESID 10 (E): N 119.361 119.361 118.121 1.240
RESID 10 (E): HA 4.074 4.074 4.079 -0.005
RESID 10 (E): C 179.185 179.185 178.542 0.643
RESID 10 (E): CA 59.767 59.767 58.942 0.825
RESID 10 (E): CB 28.796 28.796 28.868 -0.072
RESID 10 (E): H 8.729 8.729 8.832 -0.103
RESID 11 (Q): N 120.302 120.302 119.693 0.609
RESID 11 (Q): HA 3.868 3.868 4.121 -0.253
RESID 11 (Q): C 178.318 178.318 178.844 -0.526
RESID 11 (Q): CA 58.384 58.384 58.414 -0.031
RESID 11 (Q): CB 28.885 28.885 29.166 -0.281
RESID 11 (Q): H 7.747 7.747 7.542 0.205
RESID 12 (I): N 119.533 119.533 120.210 -0.677
RESID 12 (I): HA 3.718 3.718 4.000 -0.282
RESID 12 (I): C 177.731 177.731 177.771 -0.040
RESID 12 (I): CA 65.959 65.959 65.025 0.934
RESID 12 (I): CB 37.511 37.511 37.724 -0.213
RESID 12 (I): H 8.456 8.456 8.058 0.398
RESID 13 (A): N 121.161 121.161 122.893 -1.732
RESID 13 (A): HA 4.139 4.139 3.966 0.173
RESID 13 (A): C 181.019 181.019 179.693 1.326
RESID 13 (A): CA 55.123 55.123 55.638 -0.515
RESID 13 (A): CB 17.504 17.504 18.101 -0.597
RESID 13 (A): H 8.018 8.018 8.003 0.015
RESID 14 (E): N 119.619 119.619 118.128 1.491
RESID 14 (E): HA 4.164 4.164 4.054 0.110
RESID 14 (E): C 180.534 180.534 179.211 1.323
RESID 14 (E): CA 59.124 59.124 58.427 0.697
RESID 14 (E): CB 28.853 28.853 28.952 -0.099
RESID 14 (E): H 7.792 7.792 7.736 0.056
RESID 15 (F): N 120.089 120.089 119.821 0.268
RESID 15 (F): HA 5.064 5.064 4.453 0.611
RESID 15 (F): C 178.700 178.700 177.882 0.818
RESID 15 (F): CA 58.857 58.857 61.383 -2.526
RESID 15 (F): CB 37.476 37.476 38.684 -1.208
RESID 15 (F): H 8.587 8.587 8.015 0.572
RESID 16 (K): N 123.715 123.715 119.868 3.847
RESID 16 (K): HA 4.045 4.045 4.061 -0.016
RESID 16 (K): C 179.327 179.327 179.148 0.179
RESID 16 (K): CA 59.870 59.870 60.175 -0.305
RESID 16 (K): CB 31.573 31.573 31.997 -0.424
RESID 16 (K): H 9.256 9.256 8.624 0.632
RESID 17 (E): N 120.262 120.262 118.679 1.583
RESID 17 (E): HA 4.156 4.156 4.111 0.045
RESID 17 (E): C 179.456 179.456 179.053 0.403
RESID 17 (E): CA 59.007 59.007 59.001 0.006
RESID 17 (E): CB 28.809 28.809 29.168 -0.359
RESID 17 (E): H 7.774 7.774 7.721 0.053
RESID 18 (A): N 122.590 122.590 122.290 0.300
RESID 18 (A): HA 4.315 4.315 4.065 0.250
RESID 18 (A): C 179.060 179.060 179.356 -0.296
RESID 18 (A): CA 54.829 54.829 54.780 0.049
RESID 18 (A): CB 17.798 17.798 18.201 -0.403
RESID 18 (A): H 8.001 8.001 7.987 0.014
RESID 19 (F): N 119.363 119.363 118.544 0.819
RESID 19 (F): HA 3.234 3.234 3.497 -0.263
RESID 19 (F): C 177.290 177.290 177.413 -0.123
RESID 19 (F): CA 61.757 61.757 59.290 2.467
RESID 19 (F): CB 39.138 39.138 38.524 0.614
RESID 19 (F): H 8.859 8.859 8.306 0.553
RESID 20 (S): N 112.556 112.556 114.544 -1.988
RESID 20 (S): HA 4.142 4.142 4.000 0.142
RESID 20 (S): C 174.955 174.955 175.783 -0.828
RESID 20 (S): CA 61.007 61.007 61.814 -0.807
RESID 20 (S): CB 62.960 62.960 63.299 -0.339
RESID 20 (S): H 7.934 7.934 7.693 0.241
RESID 21 (L): N 120.816 120.816 121.106 -0.290
RESID 21 (L): HA 4.016 4.016 4.153 -0.137
RESID 21 (L): C 178.010 178.010 178.220 -0.210
RESID 21 (L): CA 56.795 56.795 57.041 -0.246
RESID 21 (L): CB 41.132 41.132 42.161 -1.029
RESID 21 (L): H 7.434 7.434 7.444 -0.010
RESID 22 (F): N 115.049 115.049 113.704 1.345
RESID 22 (F): HA 4.244 4.244 4.332 -0.088
RESID 22 (F): C 176.762 176.762 176.949 -0.187
RESID 22 (F): CA 59.020 59.020 57.861 1.159
RESID 22 (F): CB 40.730 40.730 38.790 1.940
RESID 22 (F): H 7.326 7.326 7.987 -0.661
RESID 23 (D): N 117.496 117.496 119.791 -2.295
RESID 23 (D): HA 4.551 4.551 4.924 -0.373
RESID 23 (D): C 177.167 177.167 176.840 0.327
RESID 23 (D): CA 52.041 52.041 53.079 -1.038
RESID 23 (D): CB 38.598 38.598 39.519 -0.921
RESID 23 (D): H 7.851 7.851 7.522 0.329
RESID 24 (K): N 124.470 124.470 123.184 1.286
RESID 24 (K): HA 3.984 3.984 3.969 0.015
RESID 24 (K): C 178.127 178.127 177.530 0.597
RESID 24 (K): CA 58.158 58.158 58.712 -0.554
RESID 24 (K): CB 32.383 32.383 32.251 0.132
RESID 24 (K): H 7.687 7.687 7.755 -0.068
RESID 25 (D): N 113.822 113.822 116.706 -2.884
RESID 25 (D): HA 4.606 4.606 4.461 0.145
RESID 25 (D): C 177.687 177.687 177.248 0.439
RESID 25 (D): CA 52.459 52.459 53.739 -1.280
RESID 25 (D): CB 39.191 39.191 39.325 -0.134
RESID 25 (D): H 8.067 8.067 8.107 -0.040
RESID 26 (G): N 109.208 109.208 108.686 0.522
RESID 26 (G): C 175.132 175.132 174.809 0.323
RESID 26 (G): CA 46.874 46.874 45.790 1.084
RESID 26 (G): H 7.698 7.698 7.750 -0.052
RESID 27 (D): N 120.603 120.603 119.013 1.590
RESID 27 (D): HA 4.523 4.523 4.634 -0.111
RESID 27 (D): C 177.452 177.452 177.377 0.075
RESID 27 (D): CA 53.493 53.493 53.832 -0.339
RESID 27 (D): CB 40.248 40.248 41.983 -1.735
RESID 27 (D): H 8.397 8.397 8.322 0.075
RESID 28 (G): N 113.187 113.187 109.521 3.666
RESID 28 (G): C 173.679 173.679 173.438 0.241
RESID 28 (G): CA 45.181 45.181 45.016 0.165
RESID 28 (G): H 10.648 10.648 8.696 1.952
RESID 29 (T): N 112.865 112.865 110.108 2.757
RESID 29 (T): HA 5.310 5.310 5.044 0.266
RESID 29 (T): C 172.872 172.872 173.186 -0.314
RESID 29 (T): CA 59.764 59.764 60.479 -0.715
RESID 29 (T): CB 72.319 72.319 71.805 0.514
RESID 29 (T): H 8.144 8.144 7.970 0.174
RESID 30 (I): N 127.035 127.035 126.585 0.450
RESID 30 (I): HA 4.980 4.980 4.771 0.209
RESID 30 (I): C 176.072 176.072 175.930 0.142
RESID 30 (I): CA 60.144 60.144 60.500 -0.356
RESID 30 (I): CB 39.302 39.302 37.820 1.482
RESID 30 (I): H 9.821 9.821 8.995 0.826
RESID 31 (T): N 116.509 116.509 119.000 -2.491
RESID 31 (T): HA 4.800 4.800 4.731 0.069
RESID 31 (T): C 176.542 176.542 176.412 0.130
RESID 31 (T): CA 59.396 59.396 60.480 -1.085
RESID 31 (T): CB 72.162 72.162 70.363 1.799
RESID 31 (T): H 8.469 8.469 8.631 -0.162
RESID 32 (T): N 112.790 112.790 113.823 -1.033
RESID 32 (T): HA 3.803 3.803 3.801 0.002
RESID 32 (T): C 177.188 177.188 176.700 0.488
RESID 32 (T): CA 66.253 66.253 66.982 -0.729
RESID 32 (T): CB 67.459 67.459 68.848 -1.389
RESID 32 (T): H 9.128 9.128 8.890 0.238
RESID 33 (K): N 120.844 120.844 121.354 -0.510
RESID 33 (K): HA 4.148 4.148 4.019 0.129
RESID 33 (K): C 179.880 179.880 178.852 1.028
RESID 33 (K): CA 58.939 58.939 59.714 -0.775
RESID 33 (K): CB 32.235 32.235 32.132 0.103
RESID 33 (K): H 7.695 7.695 8.325 -0.629
RESID 34 (E): N 121.463 121.463 119.635 1.828
RESID 34 (E): HA 4.068 4.068 4.070 -0.002
RESID 34 (E): C 179.140 179.140 178.463 0.677
RESID 34 (E): CA 59.139 59.139 58.891 0.248
RESID 34 (E): CB 29.545 29.545 29.557 -0.012
RESID 34 (E): H 7.687 7.687 7.979 -0.292
RESID 35 (L): N 120.583 120.583 120.044 0.539
RESID 35 (L): HA 4.123 4.123 4.260 -0.137
RESID 35 (L): C 178.934 178.934 178.107 0.827
RESID 35 (L): CA 57.827 57.827 56.474 1.353
RESID 35 (L): CB 42.380 42.380 42.210 0.170
RESID 35 (L): H 8.745 8.745 7.973 0.772
RESID 36 (G): N 128.127 128.127 106.507 21.620
RESID 36 (G): C 175.177 175.177 176.035 -0.858
RESID 36 (G): CA 48.003 48.003 47.597 0.406
RESID 36 (G): H 8.670 8.670 8.308 0.362
RESID 37 (T): N 117.925 117.925 117.793 0.132
RESID 37 (T): HA 3.938 3.938 3.968 -0.030
RESID 37 (T): C 177.137 177.137 176.591 0.546
RESID 37 (T): CA 66.648 66.648 66.632 0.017
RESID 37 (T): CB 68.383 68.383 68.549 -0.166
RESID 37 (T): H 7.930 7.930 7.646 0.284
RESID 38 (V): N 122.046 122.046 121.068 0.978
RESID 38 (V): HA 3.523 3.523 3.579 -0.056
RESID 38 (V): C 179.243 179.243 177.979 1.264
RESID 38 (V): CA 65.962 65.962 65.497 0.465
RESID 38 (V): CB 31.070 31.070 31.470 -0.400
RESID 38 (V): H 7.643 7.643 7.268 0.375
RESID 39 (M): N 118.442 118.442 117.733 0.709
RESID 39 (M): HA 4.133 4.133 4.138 -0.005
RESID 39 (M): C 179.125 179.125 177.982 1.143
RESID 39 (M): CA 58.886 58.886 58.531 0.355
RESID 39 (M): CB 31.211 31.211 32.176 -0.965
RESID 39 (M): H 8.497 8.497 7.727 0.770
RESID 40 (R): N 118.929 118.929 120.132 -1.203
RESID 40 (R): HA 4.833 4.833 4.374 0.459
RESID 40 (R): C 181.224 181.224 178.808 2.416
RESID 40 (R): CA 58.886 58.886 59.088 -0.202
RESID 40 (R): CB 28.835 28.835 29.974 -1.139
RESID 40 (R): H 8.536 8.536 7.916 0.620
RESID 41 (S): N 118.832 118.832 113.946 4.886
RESID 41 (S): HA 4.425 4.425 4.294 0.131
RESID 41 (S): C 174.839 174.839 175.730 -0.891
RESID 41 (S): CA 61.249 61.249 60.160 1.089
RESID 41 (S): CB 62.464 62.464 63.099 -0.635
RESID 41 (S): H 7.925 7.925 7.589 0.336
RESID 42 (L): N 120.676 120.676 120.751 -0.075
RESID 42 (L): HA 4.517 4.517 4.363 0.154
RESID 42 (L): C 177.540 177.540 177.297 0.243
RESID 42 (L): CA 54.232 54.232 54.330 -0.098
RESID 42 (L): CB 41.670 41.670 41.073 0.597
RESID 42 (L): H 7.395 7.395 7.388 0.007
RESID 43 (G): N 106.840 106.840 108.101 -1.261
RESID 43 (G): C 174.384 174.384 174.021 0.363
RESID 43 (G): CA 45.308 45.308 45.066 0.242
RESID 43 (G): H 7.885 7.885 7.732 0.153
RESID 44 (Q): N 118.414 118.414 119.305 -0.891
RESID 44 (Q): HA 4.502 4.502 4.495 0.007
RESID 44 (Q): C 174.134 174.134 175.009 -0.875
RESID 44 (Q): CA 54.184 54.184 54.419 -0.235
RESID 44 (Q): CB 30.274 30.274 30.945 -0.671
RESID 44 (Q): H 7.805 7.805 7.588 0.217
RESID 45 (N): N 116.265 116.265 121.337 -5.072
RESID 45 (N): HA 5.201 5.201 5.109 0.092
RESID 45 (N): CA 50.957 50.957 51.528 -0.571
RESID 45 (N): CB 38.909 38.909 38.871 0.038
RESID 45 (N): H 8.733 8.733 8.659 0.074
RESID 46 (P): HA 4.787 4.787 4.851 -0.064
RESID 46 (P): C 177.745 177.745 176.452 1.293
RESID 46 (P): CA 62.105 62.105 62.068 0.037
RESID 46 (P): CB 31.703 31.703 32.779 -1.076
RESID 47 (T): N 112.958 112.958 116.272 -3.314
RESID 47 (T): HA 4.451 4.451 4.491 -0.040
RESID 47 (T): C 175.159 175.159 175.971 -0.812
RESID 47 (T): CA 60.078 60.078 59.363 0.715
RESID 47 (T): CB 71.001 71.001 71.646 -0.645
RESID 47 (T): H 8.767 8.767 8.511 0.256
RESID 48 (E): N 120.607 120.607 124.484 -3.877
RESID 48 (E): HA 4.006 4.006 3.984 0.022
RESID 48 (E): C 178.949 178.949 177.733 1.216
RESID 48 (E): CA 59.741 59.741 59.349 0.392
RESID 48 (E): CB 28.692 28.692 29.235 -0.544
RESID 48 (E): H 8.824 8.824 9.010 -0.186
RESID 49 (A): N 120.678 120.678 122.543 -1.865
RESID 49 (A): HA 4.119 4.119 4.053 0.066
RESID 49 (A): C 180.226 180.226 179.749 0.477
RESID 49 (A): CA 54.716 54.716 54.857 -0.141
RESID 49 (A): CB 17.873 17.873 18.157 -0.284
RESID 49 (A): H 8.279 8.279 7.778 0.501
RESID 50 (E): N 118.703 118.703 119.134 -0.431
RESID 50 (E): HA 4.052 4.052 4.060 -0.008
RESID 50 (E): C 180.182 180.182 179.205 0.977
RESID 50 (E): CA 58.857 58.857 59.144 -0.287
RESID 50 (E): CB 29.368 29.368 29.496 -0.128
RESID 50 (E): H 7.712 7.712 7.668 0.044
RESID 51 (L): N 120.420 120.420 117.951 2.469
RESID 51 (L): HA 4.094 4.094 4.184 -0.090
RESID 51 (L): C 178.494 178.494 179.354 -0.860
RESID 51 (L): CA 57.679 57.679 56.638 1.041
RESID 51 (L): CB 42.056 42.056 40.516 1.540
RESID 51 (L): H 8.192 8.192 7.750 0.442
RESID 52 (Q): N 118.200 118.200 119.651 -1.451
RESID 52 (Q): HA 3.838 3.838 4.012 -0.174
RESID 52 (Q): C 178.518 178.518 177.982 0.536
RESID 52 (Q): CA 58.197 58.197 58.852 -0.655
RESID 52 (Q): CB 27.904 27.904 28.025 -0.121
RESID 52 (Q): H 8.212 8.212 7.893 0.319
RESID 53 (D): N 119.922 119.922 120.306 -0.384
RESID 53 (D): HA 4.430 4.430 4.433 -0.003
RESID 53 (D): C 178.635 178.635 178.321 0.314
RESID 53 (D): CA 57.262 57.262 57.293 -0.031
RESID 53 (D): CB 39.962 39.962 41.001 -1.039
RESID 53 (D): H 8.108 8.108 7.589 0.519
RESID 54 (M): N 119.290 119.290 118.291 0.999
RESID 54 (M): HA 4.044 4.044 4.171 -0.127
RESID 54 (M): C 178.876 178.876 179.157 -0.281
RESID 54 (M): CA 59.108 59.108 58.609 0.499
RESID 54 (M): CB 32.930 32.930 32.746 0.184
RESID 54 (M): H 7.865 7.865 7.731 0.134
RESID 55 (I): N 118.056 118.056 120.732 -2.676
RESID 55 (I): HA 3.515 3.515 3.575 -0.060
RESID 55 (I): C 177.760 177.760 177.465 0.295
RESID 55 (I): CA 64.480 64.480 65.040 -0.560
RESID 55 (I): CB 36.980 36.980 37.951 -0.971
RESID 55 (I): H 7.710 7.710 8.000 -0.290
RESID 56 (N): N 117.688 117.688 117.520 0.168
RESID 56 (N): HA 4.392 4.392 4.391 0.001
RESID 56 (N): C 177.393 177.393 177.056 0.337
RESID 56 (N): CA 55.586 55.586 55.718 -0.132
RESID 56 (N): CB 37.655 37.655 37.761 -0.106
RESID 56 (N): H 8.606 8.606 8.159 0.447
RESID 57 (E): N 116.316 116.316 116.799 -0.483
RESID 57 (E): HA 4.043 4.043 4.254 -0.211
RESID 57 (E): C 177.569 177.569 177.917 -0.348
RESID 57 (E): CA 58.632 58.632 57.628 1.004
RESID 57 (E): CB 30.099 30.099 29.845 0.254
RESID 57 (E): H 7.580 7.580 7.930 -0.350
RESID 58 (V): N 108.390 108.390 113.617 -5.227
RESID 58 (V): HA 4.482 4.482 4.252 0.230
RESID 58 (V): C 175.749 175.749 175.699 0.050
RESID 58 (V): CA 60.417 60.417 62.019 -1.602
RESID 58 (V): CB 32.366 32.366 32.465 -0.099
RESID 58 (V): H 7.219 7.219 7.469 -0.250
RESID 59 (D): N 121.728 121.728 120.671 1.057
RESID 59 (D): HA 4.642 4.642 4.864 -0.222
RESID 59 (D): C 176.219 176.219 175.833 0.386
RESID 59 (D): CA 53.468 53.468 54.128 -0.660
RESID 59 (D): CB 39.865 39.865 41.960 -2.095
RESID 59 (D): H 7.674 7.674 7.689 -0.015
RESID 60 (A): N 109.214 109.214 129.976 -20.762
RESID 60 (A): HA 4.216 4.216 4.135 0.081
RESID 60 (A): C 178.626 178.626 178.466 0.160
RESID 60 (A): CA 53.985 53.985 54.099 -0.114
RESID 60 (A): CB 19.146 19.146 19.868 -0.722
RESID 60 (A): H 8.481 8.481 8.424 0.057
RESID 61 (D): N 113.667 113.667 118.040 -4.373
RESID 61 (D): HA 4.623 4.623 4.447 0.176
RESID 61 (D): C 177.848 177.848 177.956 -0.108
RESID 61 (D): CA 52.411 52.411 54.401 -1.990
RESID 61 (D): CB 39.551 39.551 41.028 -1.477
RESID 61 (D): H 8.158 8.158 8.016 0.142
RESID 62 (G): N 108.314 108.314 109.108 -0.794
RESID 62 (G): C 174.933 174.933 175.027 -0.094
RESID 62 (G): CA 46.942 46.942 45.403 1.539
RESID 62 (G): H 7.585 7.585 8.333 -0.748
RESID 63 (N): N 118.384 118.384 118.347 0.037
RESID 63 (N): HA 4.657 4.657 4.751 -0.094
RESID 63 (N): C 176.835 176.835 176.730 0.105
RESID 63 (N): CA 52.223 52.223 52.190 0.033
RESID 63 (N): CB 37.366 37.366 39.220 -1.854
RESID 63 (N): H 8.086 8.086 8.654 -0.568
RESID 64 (G): N 113.412 113.412 110.240 3.172
RESID 64 (G): C 173.254 173.254 173.489 -0.235
RESID 64 (G): CA 45.397 45.397 45.515 -0.118
RESID 64 (G): H 10.618 10.618 8.224 2.394
RESID 65 (T): N 108.877 108.877 113.503 -4.626
RESID 65 (T): HA 4.766 4.766 4.737 0.029
RESID 65 (T): C 173.195 173.195 173.322 -0.127
RESID 65 (T): CA 59.301 59.301 61.086 -1.785
RESID 65 (T): CB 71.695 71.695 72.427 -0.732
RESID 65 (T): H 7.684 7.684 8.086 -0.402
RESID 66 (I): N 123.673 123.673 124.745 -1.072
RESID 66 (I): HA 5.190 5.190 4.379 0.811
RESID 66 (I): C 175.529 175.529 175.027 0.502
RESID 66 (I): CA 59.684 59.684 61.353 -1.669
RESID 66 (I): CB 39.417 39.417 38.556 0.861
RESID 66 (I): H 8.912 8.912 8.664 0.248
RESID 67 (D): N 128.135 128.135 127.768 0.367
RESID 67 (D): HA 5.384 5.384 5.133 0.251
RESID 67 (D): C 176.322 176.322 176.466 -0.144
RESID 67 (D): CA 51.843 51.843 53.670 -1.827
RESID 67 (D): CB 41.787 41.787 42.703 -0.916
RESID 67 (D): H 8.824 8.824 8.481 0.343
RESID 68 (F): N 118.627 118.627 122.840 -4.213
RESID 68 (F): HA 4.024 4.024 3.492 0.532
RESID 68 (F): CA 63.170 63.170 62.650 0.520
RESID 68 (F): CB 35.601 35.601 37.014 -1.413
RESID 68 (F): H 8.943 8.943 9.286 -0.343
RESID 69 (P): HA 3.876 3.876 3.955 -0.079
RESID 69 (P): C 180.037 180.037 178.043 1.994
RESID 69 (P): CA 66.392 66.392 65.250 1.142
RESID 69 (P): CB 30.374 30.374 30.960 -0.587
RESID 70 (E): N 117.615 117.615 117.827 -0.212
RESID 70 (E): HA 4.108 4.108 4.200 -0.092
RESID 70 (E): C 178.773 178.773 178.530 0.243
RESID 70 (E): CA 58.566 58.566 57.603 0.963
RESID 70 (E): CB 29.026 29.026 29.371 -0.345
RESID 70 (E): H 7.969 7.969 7.731 0.238
RESID 71 (F): N 123.460 123.460 122.629 0.831
RESID 71 (F): HA 3.974 3.974 4.145 -0.171
RESID 71 (F): C 177.041 177.041 176.307 0.734
RESID 71 (F): CA 61.027 61.027 61.251 -0.224
RESID 71 (F): CB 39.707 39.707 38.940 0.767
RESID 71 (F): H 8.861 8.861 8.046 0.815
RESID 72 (L): N 118.749 118.749 118.458 0.291
RESID 72 (L): HA 3.368 3.368 3.129 0.239
RESID 72 (L): C 178.949 178.949 178.755 0.194
RESID 72 (L): CA 57.596 57.596 57.861 -0.265
RESID 72 (L): CB 40.742 40.742 39.921 0.821
RESID 72 (L): H 8.411 8.411 7.378 1.033
RESID 73 (T): N 115.213 115.213 114.946 0.267
RESID 73 (T): HA 3.753 3.753 3.760 -0.007
RESID 73 (T): C 175.955 175.955 176.881 -0.926
RESID 73 (T): CA 66.313 66.313 65.878 0.435
RESID 73 (T): CB 68.075 68.075 68.699 -0.624
RESID 73 (T): H 7.522 7.522 7.323 0.199
RESID 74 (M): N 121.455 121.455 120.792 0.663
RESID 74 (M): HA 3.773 3.773 4.065 -0.292
RESID 74 (M): C 178.098 178.098 177.768 0.330
RESID 74 (M): CA 58.603 58.603 57.931 0.672
RESID 74 (M): CB 32.905 32.905 32.166 0.739
RESID 74 (M): H 7.783 7.783 7.817 -0.034
RESID 75 (M): N 116.557 116.557 116.528 0.029
RESID 75 (M): HA 3.998 3.998 4.180 -0.182
RESID 75 (M): C 178.700 178.700 178.915 -0.215
RESID 75 (M): CA 55.472 55.472 57.195 -1.723
RESID 75 (M): CB 30.693 30.693 31.284 -0.591
RESID 75 (M): H 8.077 8.077 7.905 0.172
RESID 76 (A): N 122.410 122.410 120.956 1.454
RESID 76 (A): HA 4.089 4.089 4.115 -0.026
RESID 76 (A): C 179.683 179.683 179.629 0.054
RESID 76 (A): CA 54.376 54.376 54.252 0.124
RESID 76 (A): CB 17.779 17.779 18.176 -0.397
RESID 76 (A): H 8.303 8.303 8.055 0.248
RESID 77 (R): N 116.451 116.451 118.544 -2.093
RESID 77 (R): HA 4.102 4.102 4.097 0.005
RESID 77 (R): C 177.701 177.701 177.527 0.174
RESID 77 (R): CA 58.042 58.042 58.608 -0.566
RESID 77 (R): CB 30.008 30.008 30.343 -0.335
RESID 77 (R): H 7.622 7.622 7.674 -0.052
RESID 78 (K): N 118.021 118.021 117.513 0.508
RESID 78 (K): HA 4.239 4.239 4.362 -0.123
RESID 78 (K): C 177.525 177.525 176.921 0.604
RESID 78 (K): CA 56.721 56.721 56.487 0.234
RESID 78 (K): CB 32.213 32.213 32.518 -0.305
RESID 78 (K): H 7.577 7.577 7.380 0.197
RESID 79 (M): N 118.929 118.929 118.491 0.438
RESID 79 (M): HA 4.351 4.351 4.509 -0.158
RESID 79 (M): C 176.322 176.322 176.495 -0.173
RESID 79 (M): CA 56.345 56.345 57.185 -0.840
RESID 79 (M): CB 32.946 32.946 31.639 1.307
RESID 79 (M): H 7.772 7.772 7.386 0.386
RESID 80 (K): N 120.686 120.686 119.482 1.204
RESID 80 (K): HA 4.327 4.327 4.372 -0.045
RESID 80 (K): C 176.395 176.395 175.800 0.595
RESID 80 (K): CA 56.144 56.144 56.885 -0.741
RESID 80 (K): CB 32.808 32.808 33.988 -1.180
RESID 80 (K): H 7.955 7.955 7.898 0.057
RESID 81 (D): N 121.721 121.721 119.973 1.748
RESID 81 (D): HA 4.689 4.689 4.911 -0.222
RESID 81 (D): C 176.644 176.644 176.071 0.573
RESID 81 (D): CA 54.286 54.286 54.056 0.230
RESID 81 (D): CB 40.793 40.793 43.133 -2.340
RESID 81 (D): H 8.341 8.341 7.472 0.869
RESID 82 (T): N 114.594 114.594 110.954 3.640
RESID 82 (T): HA 4.323 4.323 4.049 0.274
RESID 82 (T): C 174.584 174.584 175.516 -0.932
RESID 82 (T): CA 61.955 61.955 64.250 -2.295
RESID 82 (T): CB 69.586 69.586 67.990 1.596
RESID 82 (T): H 8.123 8.123 8.815 -0.692
RESID 83 (D): N 123.126 123.126 118.141 4.985
RESID 83 (D): HA 4.699 4.699 4.529 0.170
RESID 83 (D): C 176.674 176.674 177.490 -0.816
RESID 83 (D): CA 54.491 54.491 54.923 -0.432
RESID 83 (D): CB 41.040 41.040 40.156 0.884
RESID 83 (D): H 8.439 8.439 8.580 -0.141
RESID 84 (S): N 116.982 116.982 116.313 0.669
RESID 84 (S): HA 4.458 4.458 4.153 0.305
RESID 84 (S): C 175.393 175.393 176.278 -0.885
RESID 84 (S): CA 58.943 58.943 61.547 -2.604
RESID 84 (S): CB 63.550 63.550 62.508 1.042
RESID 84 (S): H 8.418 8.418 8.640 -0.222
RESID 85 (E): N 122.632 122.632 119.665 2.967
RESID 85 (E): HA 4.211 4.211 4.041 0.170
RESID 85 (E): C 177.716 177.716 178.719 -1.003
RESID 85 (E): CA 58.539 58.539 59.094 -0.555
RESID 85 (E): CB 29.227 29.227 29.054 0.173
RESID 85 (E): H 8.504 8.504 7.973 0.531
RESID 86 (E): N 119.077 119.077 118.697 0.380
RESID 86 (E): HA 4.061 4.061 4.239 -0.178
RESID 86 (E): C 178.885 178.885 178.668 0.217
RESID 86 (E): CA 59.365 59.365 58.240 1.125
RESID 86 (E): CB 29.065 29.065 29.487 -0.422
RESID 86 (E): H 8.333 8.333 7.842 0.491
RESID 87 (E): N 119.138 119.138 120.793 -1.655
RESID 87 (E): HA 4.146 4.146 4.146 0.000
RESID 87 (E): C 179.823 179.823 178.921 0.902
RESID 87 (E): CA 58.910 58.910 58.747 0.163
RESID 87 (E): CB 29.266 29.266 29.941 -0.675
RESID 87 (E): H 8.130 8.130 7.884 0.246
RESID 88 (L): N 122.103 122.103 120.486 1.617
RESID 88 (L): HA 4.391 4.391 4.326 0.065
RESID 88 (L): C 178.905 178.905 178.532 0.373
RESID 88 (L): CA 57.716 57.716 57.457 0.259
RESID 88 (L): CB 41.861 41.861 41.901 -0.040
RESID 88 (L): H 8.152 8.152 8.115 0.037
RESID 89 (R): N 120.092 120.092 118.791 1.301
RESID 89 (R): HA 4.050 4.050 4.214 -0.164
RESID 89 (R): C 179.507 179.507 178.912 0.595
RESID 89 (R): CA 59.411 59.411 59.960 -0.549
RESID 89 (R): CB 29.460 29.460 29.950 -0.490
RESID 89 (R): H 8.499 8.499 7.575 0.924
RESID 90 (E): N 119.315 119.315 119.516 -0.201
RESID 90 (E): HA 4.167 4.167 4.121 0.046
RESID 90 (E): C 178.068 178.068 178.323 -0.255
RESID 90 (E): CA 58.590 58.590 58.823 -0.233
RESID 90 (E): CB 28.929 28.929 29.292 -0.363
RESID 90 (E): H 8.040 8.040 7.688 0.352
RESID 91 (A): N 121.794 121.794 121.838 -0.044
RESID 91 (A): HA 4.211 4.211 4.104 0.107
RESID 91 (A): C 179.855 179.855 179.294 0.561
RESID 91 (A): CA 54.726 54.726 54.877 -0.150
RESID 91 (A): CB 17.570 17.570 18.167 -0.597
RESID 91 (A): H 7.996 7.996 7.909 0.087
RESID 92 (F): N 119.368 119.368 119.164 0.204
RESID 92 (F): HA 3.130 3.130 3.457 -0.327
RESID 92 (F): C 176.454 176.454 176.922 -0.468
RESID 92 (F): CA 61.232 61.232 60.348 0.884
RESID 92 (F): CB 38.927 38.927 38.646 0.281
RESID 92 (F): H 8.360 8.360 7.956 0.404
RESID 93 (R): N 117.178 117.178 119.478 -2.300
RESID 93 (R): HA 3.865 3.865 3.788 0.077
RESID 93 (R): C 178.421 178.421 178.538 -0.117
RESID 93 (R): CA 58.841 58.841 58.914 -0.073
RESID 93 (R): CB 29.906 29.906 30.112 -0.206
RESID 93 (R): H 7.895 7.895 7.420 0.475
RESID 94 (V): N 115.719 115.719 119.888 -4.169
RESID 94 (V): HA 3.600 3.600 3.615 -0.015
RESID 94 (V): C 177.334 177.334 177.915 -0.581
RESID 94 (V): CA 65.032 65.032 66.571 -1.539
RESID 94 (V): CB 31.544 31.544 31.557 -0.013
RESID 94 (V): H 7.541 7.541 7.778 -0.237
RESID 95 (E): N 117.921 117.921 117.075 0.846
RESID 95 (E): HA 4.008 4.008 4.176 -0.168
RESID 95 (E): C 176.953 176.953 176.173 0.780
RESID 95 (E): CA 58.256 58.256 57.970 0.286
RESID 95 (E): CB 28.687 28.687 29.787 -1.100
RESID 95 (E): H 7.011 7.011 8.018 -1.007
RESID 96 (D): N 117.365 117.365 118.748 -1.383
RESID 96 (D): HA 4.450 4.450 4.698 -0.248
RESID 96 (D): C 177.202 177.202 176.894 0.308
RESID 96 (D): CA 51.473 51.473 53.885 -2.412
RESID 96 (D): CB 38.074 38.074 40.313 -2.239
RESID 96 (D): H 7.626 7.626 7.271 0.355
RESID 97 (K): N 124.733 124.733 125.569 -0.836
RESID 97 (K): HA 3.901 3.901 4.106 -0.205
RESID 97 (K): C 178.333 178.333 177.980 0.353
RESID 97 (K): CA 58.605 58.605 57.564 1.041
RESID 97 (K): CB 32.430 32.430 32.497 -0.067
RESID 97 (K): H 7.357 7.357 8.302 -0.945
RESID 98 (D): N 114.048 114.048 115.849 -1.801
RESID 98 (D): HA 4.568 4.568 4.469 0.099
RESID 98 (D): C 177.775 177.775 177.572 0.203
RESID 98 (D): CA 52.657 52.657 54.246 -1.589
RESID 98 (D): CB 39.593 39.593 40.423 -0.830
RESID 98 (D): H 8.352 8.352 7.882 0.470
RESID 99 (G): N 109.454 109.454 109.040 0.414
RESID 99 (G): C 175.082 175.082 174.941 0.141
RESID 99 (G): CA 46.827 46.827 45.642 1.185
RESID 99 (G): H 7.828 7.828 7.968 -0.140
RESID 100 (N): N 119.607 119.607 118.828 0.779
RESID 100 (N): HA 4.635 4.635 4.794 -0.159
RESID 100 (N): C 175.969 175.969 176.647 -0.678
RESID 100 (N): CA 52.483 52.483 52.714 -0.231
RESID 100 (N): CB 37.881 37.881 39.617 -1.736
RESID 100 (N): H 8.334 8.334 8.414 -0.080
RESID 101 (G): N 113.007 113.007 107.990 5.017
RESID 101 (G): C 172.314 172.314 172.748 -0.434
RESID 101 (G): CA 44.682 44.682 44.984 -0.302
RESID 101 (G): H 10.640 10.640 8.856 1.784
RESID 102 (Y): N 115.913 115.913 117.775 -1.862
RESID 102 (Y): HA 5.186 5.186 5.166 0.020
RESID 102 (Y): C 174.736 174.736 174.853 -0.117
RESID 102 (Y): CA 55.662 55.662 56.290 -0.628
RESID 102 (Y): CB 42.801 42.801 41.472 1.329
RESID 102 (Y): H 7.610 7.610 8.293 -0.683
RESID 103 (I): N 127.698 127.698 124.093 3.605
RESID 103 (I): HA 4.816 4.816 4.454 0.362
RESID 103 (I): C 175.634 175.634 175.667 -0.033
RESID 103 (I): CA 60.438 60.438 59.550 0.888
RESID 103 (I): CB 38.919 38.919 38.250 0.669
RESID 103 (I): H 10.228 10.228 8.548 1.680
RESID 104 (S): N 123.581 123.581 121.475 2.106
RESID 104 (S): HA 4.849 4.849 5.208 -0.359
RESID 104 (S): C 175.191 175.191 175.400 -0.209
RESID 104 (S): CA 55.499 55.499 55.332 0.167
RESID 104 (S): CB 66.371 66.371 65.958 0.413
RESID 104 (S): H 8.947 8.947 8.320 0.627
RESID 105 (A): N 122.829 122.829 126.109 -3.280
RESID 105 (A): HA 3.929 3.929 4.080 -0.151
RESID 105 (A): C 179.272 179.272 178.798 0.474
RESID 105 (A): CA 55.660 55.660 55.292 0.368
RESID 105 (A): CB 17.683 17.683 18.609 -0.926
RESID 105 (A): H 9.251 9.251 9.147 0.104
RESID 106 (A): N 118.442 118.442 120.967 -2.525
RESID 106 (A): HA 4.037 4.037 3.912 0.125
RESID 106 (A): C 181.180 181.180 179.024 2.156
RESID 106 (A): CA 54.841 54.841 55.076 -0.235
RESID 106 (A): CB 18.043 18.043 18.437 -0.394
RESID 106 (A): H 8.209 8.209 7.559 0.650
RESID 107 (E): N 118.406 118.406 118.441 -0.035
RESID 107 (E): HA 3.992 3.992 4.024 -0.032
RESID 107 (E): C 179.272 179.272 179.104 0.168
RESID 107 (E): CA 59.141 59.141 59.163 -0.022
RESID 107 (E): CB 28.756 28.756 29.255 -0.499
RESID 107 (E): H 7.752 7.752 7.868 -0.116
RESID 108 (L): N 122.413 122.413 119.778 2.635
RESID 108 (L): HA 4.072 4.072 4.053 0.019
RESID 108 (L): C 178.553 178.553 178.889 -0.336
RESID 108 (L): CA 57.292 57.292 57.938 -0.646
RESID 108 (L): CB 41.443 41.443 41.639 -0.196
RESID 108 (L): H 8.793 8.793 8.047 0.746
RESID 109 (R): N 118.074 118.074 118.766 -0.692
RESID 109 (R): HA 3.857 3.857 4.002 -0.145
RESID 109 (R): C 179.140 179.140 179.047 0.093
RESID 109 (R): CA 59.786 59.786 59.677 0.109
RESID 109 (R): CB 29.824 29.824 30.073 -0.249
RESID 109 (R): H 8.421 8.421 7.799 0.622
RESID 110 (I): N 120.191 120.191 120.356 -0.165
RESID 110 (I): HA 3.787 3.787 3.876 -0.089
RESID 110 (I): C 177.804 177.804 177.339 0.465
RESID 110 (I): CA 64.553 64.553 63.711 0.842
RESID 110 (I): CB 38.058 38.058 38.129 -0.071
RESID 110 (I): H 7.401 7.401 7.319 0.082
RESID 111 (V): N 120.330 120.330 120.777 -0.447
RESID 111 (V): HA 3.763 3.763 3.471 0.292
RESID 111 (V): C 178.802 178.802 178.223 0.579
RESID 111 (V): CA 65.690 65.690 66.791 -1.101
RESID 111 (V): CB 31.592 31.592 31.733 -0.141
RESID 111 (V): H 7.907 7.907 7.457 0.450
RESID 112 (M): N 116.794 116.794 115.873 0.921
RESID 112 (M): HA 4.396 4.396 4.260 0.136
RESID 112 (M): C 178.890 178.890 178.862 0.028
RESID 112 (M): CA 56.719 56.719 56.385 0.334
RESID 112 (M): CB 30.384 30.384 31.134 -0.750
RESID 112 (M): H 8.355 8.355 8.063 0.292
RESID 113 (T): N 117.282 117.282 115.877 1.405
RESID 113 (T): HA 4.187 4.187 3.949 0.238
RESID 113 (T): C 178.112 178.112 176.546 1.566
RESID 113 (T): CA 65.902 65.902 66.230 -0.328
RESID 113 (T): CB 68.642 68.642 68.492 0.150
RESID 113 (T): H 8.314 8.314 7.756 0.558
RESID 114 (N): N 122.220 122.220 118.443 3.777
RESID 114 (N): HA 4.592 4.592 4.619 -0.027
RESID 114 (N): C 176.644 176.644 176.891 -0.247
RESID 114 (N): CA 55.154 55.154 55.030 0.124
RESID 114 (N): CB 37.596 37.596 38.304 -0.708
RESID 114 (N): H 8.483 8.483 7.777 0.706
RESID 115 (R): N 117.970 117.970 117.806 0.164
RESID 115 (R): HA 4.429 4.429 4.411 0.018
RESID 115 (R): C 176.366 176.366 177.347 -0.981
RESID 115 (R): CA 56.399 56.399 55.878 0.521
RESID 115 (R): CB 30.500 30.500 30.027 0.473
RESID 115 (R): H 7.776 7.776 7.873 -0.097
RESID 116 (G): N 107.547 107.547 107.296 0.251
RESID 116 (G): C 174.384 174.384 175.049 -0.665
RESID 116 (G): CA 45.207 45.207 45.623 -0.416
RESID 116 (G): H 7.968 7.968 7.848 0.120
RESID 117 (E): N 119.975 119.975 119.869 0.106
RESID 117 (E): HA 4.406 4.406 4.310 0.096
RESID 117 (E): C 175.558 175.558 176.158 -0.600
RESID 117 (E): CA 55.177 55.177 55.050 0.127
RESID 117 (E): CB 30.400 30.400 29.822 0.578
RESID 117 (E): H 7.934 7.934 8.034 -0.100
RESID 118 (K): N 124.035 124.035 120.194 3.841
RESID 118 (K): HA 4.404 4.404 4.002 0.402
RESID 118 (K): C 175.441 175.441 175.317 0.124
RESID 118 (K): CA 55.267 55.267 57.132 -1.865
RESID 118 (K): CB 31.850 31.850 31.436 0.413
RESID 118 (K): H 8.626 8.626 7.795 0.831
RESID 119 (L): N 124.745 124.745 126.442 -1.697
RESID 119 (L): HA 4.770 4.770 4.633 0.137
RESID 119 (L): C 178.127 178.127 177.065 1.062
RESID 119 (L): CA 53.839 53.839 53.327 0.512
RESID 119 (L): CB 44.323 44.323 43.774 0.549
RESID 119 (L): H 8.140 8.140 8.307 -0.167
RESID 120 (T): N 114.555 114.555 116.632 -2.077
RESID 120 (T): HA 4.477 4.477 4.341 0.136
RESID 120 (T): C 175.514 175.514 175.082 0.432
RESID 120 (T): CA 60.613 60.613 61.643 -1.030
RESID 120 (T): CB 70.902 70.902 70.276 0.626
RESID 120 (T): H 9.220 9.220 8.155 1.065
RESID 121 (D): N 121.128 121.128 121.990 -0.862
RESID 121 (D): HA 4.228 4.228 4.257 -0.029
RESID 121 (D): C 178.655 178.655 178.458 0.197
RESID 121 (D): CA 57.752 57.752 58.089 -0.337
RESID 121 (D): CB 39.315 39.315 40.672 -1.357
RESID 121 (D): H 8.921 8.921 8.769 0.152
RESID 122 (E): N 119.266 119.266 119.183 0.083
RESID 122 (E): HA 4.119 4.119 4.100 0.019
RESID 122 (E): C 179.184 179.184 178.493 0.691
RESID 122 (E): CA 59.772 59.772 59.364 0.408
RESID 122 (E): CB 28.866 28.866 29.537 -0.671
RESID 122 (E): H 8.712 8.712 8.462 0.250
RESID 123 (E): N 120.455 120.455 118.024 2.431
RESID 123 (E): HA 4.023 4.023 4.319 -0.296
RESID 123 (E): C 180.123 180.123 179.268 0.855
RESID 123 (E): CA 59.090 59.090 59.188 -0.098
RESID 123 (E): CB 30.213 30.213 29.213 1.000
RESID 123 (E): H 7.763 7.763 8.654 -0.891
RESID 124 (V): N 121.726 121.726 114.736 6.990
RESID 124 (V): HA 3.607 3.607 3.827 -0.220
RESID 124 (V): C 177.337 177.337 177.380 -0.043
RESID 124 (V): CA 66.732 66.732 65.900 0.832
RESID 124 (V): CB 31.042 31.042 31.512 -0.470
RESID 124 (V): H 8.119 8.119 8.130 -0.011
RESID 125 (D): N 119.880 119.880 120.619 -0.739
RESID 125 (D): HA 4.351 4.351 4.456 -0.105
RESID 125 (D): C 179.323 179.323 178.141 1.182
RESID 125 (D): CA 57.375 57.375 57.340 0.035
RESID 125 (D): CB 40.112 40.112 41.135 -1.023
RESID 125 (D): H 8.051 8.051 7.771 0.280
RESID 126 (E): N 119.798 119.798 119.881 -0.083
RESID 126 (E): HA 4.021 4.021 4.010 0.011
RESID 126 (E): C 177.966 177.966 179.004 -1.038
RESID 126 (E): CA 58.973 58.973 59.327 -0.354
RESID 126 (E): CB 29.084 29.084 29.709 -0.625
RESID 126 (E): H 8.047 8.047 7.779 0.268
RESID 127 (M): N 119.443 119.443 118.235 1.208
RESID 127 (M): HA 4.137 4.137 4.163 -0.026
RESID 127 (M): C 179.859 179.859 178.838 1.021
RESID 127 (M): CA 59.137 59.137 57.969 1.168
RESID 127 (M): CB 32.239 32.239 31.829 0.409
RESID 127 (M): H 7.795 7.795 7.821 -0.026
RESID 128 (I): N 120.667 120.667 120.198 0.469
RESID 128 (I): HA 3.521 3.521 3.614 -0.093
RESID 128 (I): C 177.657 177.657 178.116 -0.459
RESID 128 (I): CA 63.812 63.812 65.244 -1.432
RESID 128 (I): CB 35.987 35.987 37.570 -1.583
RESID 128 (I): H 8.158 8.158 7.720 0.438
RESID 129 (R): N 119.725 119.725 117.790 1.935
RESID 129 (R): HA 4.069 4.069 4.347 -0.278
RESID 129 (R): C 178.920 178.920 179.101 -0.181
RESID 129 (R): CA 59.615 59.615 58.744 0.871
RESID 129 (R): CB 29.882 29.882 29.917 -0.035
RESID 129 (R): H 8.270 8.270 7.884 0.386
RESID 130 (E): N 115.236 115.236 117.696 -2.460
RESID 130 (E): HA 4.094 4.094 4.204 -0.110
RESID 130 (E): C 177.349 177.349 178.334 -0.985
RESID 130 (E): CA 57.900 57.900 58.555 -0.655
RESID 130 (E): CB 29.823 29.823 29.429 0.394
RESID 130 (E): H 7.953 7.953 8.015 -0.062
RESID 131 (T): N 112.585 112.585 112.314 0.271
RESID 131 (T): HA 4.239 4.239 4.246 -0.007
RESID 131 (T): C 174.149 174.149 173.334 0.815
RESID 131 (T): CA 62.887 62.887 62.938 -0.051
RESID 131 (T): CB 69.337 69.337 70.274 -0.937
RESID 131 (T): H 7.465 7.465 7.584 -0.119
RESID 132 (D): N 121.237 121.237 120.475 0.762
RESID 132 (D): HA 4.478 4.478 4.840 -0.362
RESID 132 (D): C 175.777 175.777 175.830 -0.053
RESID 132 (D): CA 53.954 53.954 52.272 1.682
RESID 132 (D): CB 40.440 40.440 42.472 -2.032
RESID 132 (D): H 8.070 8.070 7.929 0.141
RESID 133 (I): N 127.244 127.244 124.294 2.950
RESID 133 (I): HA 3.976 3.976 4.193 -0.217
RESID 133 (I): C 177.628 177.628 176.426 1.202
RESID 133 (I): CA 62.866 62.866 61.806 1.060
RESID 133 (I): CB 38.478 38.478 38.550 -0.072
RESID 133 (I): H 8.345 8.345 8.604 -0.259
RESID 134 (D): N 116.893 116.893 119.191 -2.298
RESID 134 (D): HA 4.533 4.533 4.538 -0.005
RESID 134 (D): C 178.259 178.259 178.012 0.247
RESID 134 (D): CA 53.543 53.543 54.014 -0.471
RESID 134 (D): CB 39.838 39.838 41.048 -1.210
RESID 134 (D): H 8.297 8.297 7.786 0.511
RESID 135 (G): N 108.287 108.287 110.555 -2.268
RESID 135 (G): C 175.250 175.250 175.380 -0.130
RESID 135 (G): CA 47.097 47.097 46.078 1.020
RESID 135 (G): H 7.623 7.623 8.039 -0.416
RESID 136 (D): N 120.541 120.541 119.621 0.920
RESID 136 (D): HA 4.480 4.480 4.580 -0.100
RESID 136 (D): C 177.584 177.584 177.648 -0.064
RESID 136 (D): CA 53.375 53.375 53.557 -0.182
RESID 136 (D): CB 39.893 39.893 40.800 -0.907
RESID 136 (D): H 8.290 8.290 7.880 0.410
RESID 137 (G): N 112.490 112.490 109.151 3.339
RESID 137 (G): C 172.828 172.828 173.050 -0.222
RESID 137 (G): CA 45.470 45.470 45.224 0.246
RESID 137 (G): H 10.224 10.224 8.833 1.391
RESID 138 (Q): N 115.266 115.266 116.996 -1.730
RESID 138 (Q): HA 4.869 4.869 5.531 -0.662
RESID 138 (Q): C 174.677 174.677 174.552 0.125
RESID 138 (Q): CA 52.786 52.786 53.728 -0.942
RESID 138 (Q): CB 31.743 31.743 32.718 -0.975
RESID 138 (Q): H 7.992 7.992 8.111 -0.119
RESID 139 (V): N 125.667 125.667 123.819 1.848
RESID 139 (V): HA 5.112 5.112 4.949 0.163
RESID 139 (V): C 175.763 175.763 175.672 0.091
RESID 139 (V): CA 61.679 61.679 60.867 0.812
RESID 139 (V): CB 33.532 33.532 31.814 1.718
RESID 139 (V): H 9.227 9.227 8.464 0.763
RESID 140 (N): N 128.431 128.431 126.231 2.200
RESID 140 (N): HA 5.274 5.274 5.485 -0.211
RESID 140 (N): C 175.079 175.079 175.699 -0.620
RESID 140 (N): CA 50.666 50.666 50.980 -0.314
RESID 140 (N): CB 38.227 38.227 41.785 -3.558
RESID 140 (N): H 9.360 9.360 9.056 0.304
RESID 141 (Y): N 119.146 119.146 121.027 -1.881
RESID 141 (Y): HA 3.386 3.386 3.486 -0.100
RESID 141 (Y): C 176.092 176.092 177.451 -1.359
RESID 141 (Y): CA 62.058 62.058 60.906 1.152
RESID 141 (Y): CB 37.359 37.359 38.409 -1.050
RESID 141 (Y): H 8.451 8.451 8.965 -0.514
RESID 142 (E): N 118.431 118.431 119.556 -1.125
RESID 142 (E): HA 3.682 3.682 3.935 -0.253
RESID 142 (E): C 180.226 180.226 178.524 1.702
RESID 142 (E): CA 60.083 60.083 59.348 0.735
RESID 142 (E): CB 28.546 28.546 29.373 -0.827
RESID 142 (E): H 8.097 8.097 8.082 0.015
RESID 143 (E): N 120.068 120.068 119.638 0.430
RESID 143 (E): HA 3.990 3.990 4.087 -0.097
RESID 143 (E): C 179.060 179.060 179.242 -0.182
RESID 143 (E): CA 58.574 58.574 59.304 -0.730
RESID 143 (E): CB 29.182 29.182 29.549 -0.367
RESID 143 (E): H 8.667 8.667 7.642 1.025
RESID 144 (F): N 123.392 123.392 121.357 2.035
RESID 144 (F): HA 3.967 3.967 4.144 -0.177
RESID 144 (F): C 176.982 176.982 177.348 -0.366
RESID 144 (F): CA 61.446 61.446 61.493 -0.047
RESID 144 (F): CB 39.695 39.695 39.149 0.546
RESID 144 (F): H 8.731 8.731 8.662 0.069
RESID 145 (V): N 119.201 119.201 117.240 1.961
RESID 145 (V): HA 3.193 3.193 3.302 -0.109
RESID 145 (V): C 179.228 179.228 177.188 2.040
RESID 145 (V): CA 66.662 66.662 65.334 1.328
RESID 145 (V): CB 31.284 31.284 31.090 0.194
RESID 145 (V): H 8.671 8.671 7.509 1.162
RESID 146 (Q): N 119.252 119.252 119.331 -0.079
RESID 146 (Q): HA 3.916 3.916 3.932 -0.016
RESID 146 (Q): C 177.825 177.825 177.922 -0.097
RESID 146 (Q): CA 58.567 58.567 59.374 -0.807
RESID 146 (Q): CB 27.820 27.820 28.308 -0.488
RESID 146 (Q): H 7.767 7.767 7.796 -0.029
RESID 147 (R): N 118.529 118.529 118.560 -0.031
RESID 147 (R): HA 4.172 4.172 4.199 -0.027
RESID 147 (R): C 178.112 178.112 178.111 0.001
RESID 147 (R): CA 57.509 57.509 58.351 -0.842
RESID 147 (R): CB 30.114 30.114 29.685 0.429
RESID 147 (R): H 7.628 7.628 7.412 0.216
RESID 148 (M): N 115.755 115.755 117.059 -1.304
RESID 148 (M): HA 4.304 4.304 4.080 0.224
RESID 148 (M): C 177.628 177.628 177.220 0.408
RESID 148 (M): CA 55.489 55.489 58.401 -2.912
RESID 148 (M): CB 31.773 31.773 32.612 -0.839
RESID 148 (M): H 8.003 8.003 7.303 0.701
RESID 149 (T): N 110.062 110.062 112.030 -1.968
RESID 149 (T): HA 4.349 4.349 4.176 0.173
RESID 149 (T): C 174.149 174.149 174.685 -0.536
RESID 149 (T): CA 61.775 61.775 64.986 -3.211
RESID 149 (T): CB 69.780 69.780 69.191 0.589
RESID 149 (T): H 7.682 7.682 7.821 -0.139
RESID 150 (A): N 126.503 126.503 124.851 1.652
RESID 150 (A): HA 4.330 4.330 4.558 -0.228
RESID 150 (A): CA 52.535 52.535 50.901 1.634
RESID 150 (A): CB 18.734 18.734 18.829 -0.095
RESID 150 (A): H 7.651 7.651 7.623 0.028
N HA C CA CB H
RESID 3 (M): 3.468 0.399 -0.926 -3.073 1.105 0.453
RESID 4 (A): 5.239 0.025 -0.052 0.247 0.080 0.808
RESID 5 (D): -1.814 -0.101 -1.117 -0.805 -0.902 0.434
RESID 6 (Q): 0.490 0.098 -0.757 -0.534 0.263 0.096
RESID 7 (L): -0.129 0.230 0.608 -0.489 0.861 0.300
RESID 8 (T): 2.204 -0.090 -0.048 0.159 0.517 0.770
RESID 9 (E): -0.627 -0.019 0.568 0.239 -0.482 0.065
RESID 10 (E): 1.240 -0.005 0.643 0.825 -0.072 -0.103
RESID 11 (Q): 0.609 -0.253 -0.526 -0.031 -0.281 0.205
RESID 12 (I): -0.677 -0.282 -0.040 0.934 -0.213 0.398
RESID 13 (A): -1.732 0.173 1.326 -0.515 -0.597 0.015
RESID 14 (E): 1.491 0.110 1.323 0.697 -0.099 0.056
RESID 15 (F): 0.268 0.611 0.818 -2.526 -1.208 0.572
RESID 16 (K): 3.847 -0.016 0.179 -0.305 -0.424 0.632
RESID 17 (E): 1.583 0.045 0.403 0.006 -0.359 0.053
RESID 18 (A): 0.300 0.250 -0.296 0.049 -0.403 0.014
RESID 19 (F): 0.819 -0.263 -0.123 2.467 0.614 0.553
RESID 20 (S): -1.988 0.142 -0.828 -0.807 -0.339 0.241
RESID 21 (L): -0.290 -0.137 -0.210 -0.246 -1.029 -0.010
RESID 22 (F): 1.345 -0.088 -0.187 1.159 1.940 -0.661
RESID 23 (D): -2.295 -0.373 0.327 -1.038 -0.921 0.329
RESID 24 (K): 1.286 0.015 0.597 -0.554 0.132 -0.068
RESID 25 (D): -2.884 0.145 0.439 -1.280 -0.134 -0.040
RESID 26 (G): 0.522 ----- 0.323 1.084 ----- -0.052
RESID 27 (D): 1.590 -0.111 0.075 -0.339 -1.735 0.075
RESID 28 (G): 3.666 ----- 0.241 0.165 ----- 1.952
RESID 29 (T): 2.757 0.266 -0.314 -0.715 0.514 0.174
RESID 30 (I): 0.450 0.209 0.142 -0.356 1.482 0.826
RESID 31 (T): -2.491 0.069 0.130 -1.085 1.799 -0.162
RESID 32 (T): -1.033 0.002 0.488 -0.729 -1.389 0.238
RESID 33 (K): -0.510 0.129 1.028 -0.775 0.103 -0.629
RESID 34 (E): 1.828 -0.002 0.677 0.248 -0.012 -0.292
RESID 35 (L): 0.539 -0.137 0.827 1.353 0.170 0.772
RESID 36 (G): 21.620 ----- -0.858 0.406 ----- 0.362
RESID 37 (T): 0.132 -0.030 0.546 0.017 -0.166 0.284
RESID 38 (V): 0.978 -0.056 1.264 0.465 -0.400 0.375
RESID 39 (M): 0.709 -0.005 1.143 0.355 -0.965 0.770
RESID 40 (R): -1.203 0.459 2.416 -0.202 -1.139 0.620
RESID 41 (S): 4.886 0.131 -0.891 1.089 -0.635 0.336
RESID 42 (L): -0.075 0.154 0.243 -0.098 0.597 0.007
RESID 43 (G): -1.261 ----- 0.363 0.242 ----- 0.153
RESID 44 (Q): -0.891 0.007 -0.875 -0.235 -0.671 0.217
RESID 45 (N): -5.072 0.092 ----- -0.571 0.038 0.074
RESID 46 (P): ----- -0.064 1.293 0.037 -1.076 -----
RESID 47 (T): -3.314 -0.040 -0.812 0.715 -0.645 0.256
RESID 48 (E): -3.877 0.022 1.216 0.392 -0.544 -0.186
RESID 49 (A): -1.865 0.066 0.477 -0.141 -0.284 0.501
RESID 50 (E): -0.431 -0.008 0.977 -0.287 -0.128 0.044
RESID 51 (L): 2.469 -0.090 -0.860 1.041 1.540 0.442
RESID 52 (Q): -1.451 -0.174 0.536 -0.655 -0.121 0.319
RESID 53 (D): -0.384 -0.003 0.314 -0.031 -1.039 0.519
RESID 54 (M): 0.999 -0.127 -0.281 0.499 0.184 0.134
RESID 55 (I): -2.676 -0.060 0.295 -0.560 -0.971 -0.290
RESID 56 (N): 0.168 0.001 0.337 -0.132 -0.106 0.447
RESID 57 (E): -0.483 -0.211 -0.348 1.004 0.254 -0.350
RESID 58 (V): -5.227 0.230 0.050 -1.602 -0.099 -0.250
RESID 59 (D): 1.057 -0.222 0.386 -0.660 -2.095 -0.015
RESID 60 (A): -20.762 0.081 0.160 -0.114 -0.722 0.057
RESID 61 (D): -4.373 0.176 -0.108 -1.990 -1.477 0.142
RESID 62 (G): -0.794 ----- -0.094 1.539 ----- -0.748
RESID 63 (N): 0.037 -0.094 0.105 0.033 -1.854 -0.568
RESID 64 (G): 3.172 ----- -0.235 -0.118 ----- 2.394
RESID 65 (T): -4.626 0.029 -0.127 -1.785 -0.732 -0.402
RESID 66 (I): -1.072 0.811 0.502 -1.669 0.861 0.248
RESID 67 (D): 0.367 0.251 -0.144 -1.827 -0.916 0.343
RESID 68 (F): -4.213 0.532 ----- 0.520 -1.413 -0.343
RESID 69 (P): ----- -0.079 1.994 1.142 -0.587 -----
RESID 70 (E): -0.212 -0.092 0.243 0.963 -0.345 0.238
RESID 71 (F): 0.831 -0.171 0.734 -0.224 0.767 0.815
RESID 72 (L): 0.291 0.239 0.194 -0.265 0.821 1.033
RESID 73 (T): 0.267 -0.007 -0.926 0.435 -0.624 0.199
RESID 74 (M): 0.663 -0.292 0.330 0.672 0.739 -0.034
RESID 75 (M): 0.029 -0.182 -0.215 -1.723 -0.591 0.172
RESID 76 (A): 1.454 -0.026 0.054 0.124 -0.397 0.248
RESID 77 (R): -2.093 0.005 0.174 -0.566 -0.335 -0.052
RESID 78 (K): 0.508 -0.123 0.604 0.234 -0.305 0.197
RESID 79 (M): 0.438 -0.158 -0.173 -0.840 1.307 0.386
RESID 80 (K): 1.204 -0.045 0.595 -0.741 -1.180 0.057
RESID 81 (D): 1.748 -0.222 0.573 0.230 -2.340 0.869
RESID 82 (T): 3.640 0.274 -0.932 -2.295 1.596 -0.692
RESID 83 (D): 4.985 0.170 -0.816 -0.432 0.884 -0.141
RESID 84 (S): 0.669 0.305 -0.885 -2.604 1.042 -0.222
RESID 85 (E): 2.967 0.170 -1.003 -0.555 0.173 0.531
RESID 86 (E): 0.380 -0.178 0.217 1.125 -0.422 0.491
RESID 87 (E): -1.655 0.000 0.902 0.163 -0.675 0.246
RESID 88 (L): 1.617 0.065 0.373 0.259 -0.040 0.037
RESID 89 (R): 1.301 -0.164 0.595 -0.549 -0.490 0.924
RESID 90 (E): -0.201 0.046 -0.255 -0.233 -0.363 0.352
RESID 91 (A): -0.044 0.107 0.561 -0.150 -0.597 0.087
RESID 92 (F): 0.204 -0.327 -0.468 0.884 0.281 0.404
RESID 93 (R): -2.300 0.077 -0.117 -0.073 -0.206 0.475
RESID 94 (V): -4.169 -0.015 -0.581 -1.539 -0.013 -0.237
RESID 95 (E): 0.846 -0.168 0.780 0.286 -1.100 -1.007
RESID 96 (D): -1.383 -0.248 0.308 -2.412 -2.239 0.355
RESID 97 (K): -0.836 -0.205 0.353 1.041 -0.067 -0.945
RESID 98 (D): -1.801 0.099 0.203 -1.589 -0.830 0.470
RESID 99 (G): 0.414 ----- 0.141 1.185 ----- -0.140
RESID 100 (N): 0.779 -0.159 -0.678 -0.231 -1.736 -0.080
RESID 101 (G): 5.017 ----- -0.434 -0.302 ----- 1.784
RESID 102 (Y): -1.862 0.020 -0.117 -0.628 1.329 -0.683
RESID 103 (I): 3.605 0.362 -0.033 0.888 0.669 1.680
RESID 104 (S): 2.106 -0.359 -0.209 0.167 0.413 0.627
RESID 105 (A): -3.280 -0.151 0.474 0.368 -0.926 0.104
RESID 106 (A): -2.525 0.125 2.156 -0.235 -0.394 0.650
RESID 107 (E): -0.035 -0.032 0.168 -0.022 -0.499 -0.116
RESID 108 (L): 2.635 0.019 -0.336 -0.646 -0.196 0.746
RESID 109 (R): -0.692 -0.145 0.093 0.109 -0.249 0.622
RESID 110 (I): -0.165 -0.089 0.465 0.842 -0.071 0.082
RESID 111 (V): -0.447 0.292 0.579 -1.101 -0.141 0.450
RESID 112 (M): 0.921 0.136 0.028 0.334 -0.750 0.292
RESID 113 (T): 1.405 0.238 1.566 -0.328 0.150 0.558
RESID 114 (N): 3.777 -0.027 -0.247 0.124 -0.708 0.706
RESID 115 (R): 0.164 0.018 -0.981 0.521 0.473 -0.097
RESID 116 (G): 0.251 ----- -0.665 -0.416 ----- 0.120
RESID 117 (E): 0.106 0.096 -0.600 0.127 0.578 -0.100
RESID 118 (K): 3.841 0.402 0.124 -1.865 0.413 0.831
RESID 119 (L): -1.697 0.137 1.062 0.512 0.549 -0.167
RESID 120 (T): -2.077 0.136 0.432 -1.030 0.626 1.065
RESID 121 (D): -0.862 -0.029 0.197 -0.337 -1.357 0.152
RESID 122 (E): 0.083 0.019 0.691 0.408 -0.671 0.250
RESID 123 (E): 2.431 -0.296 0.855 -0.098 1.000 -0.891
RESID 124 (V): 6.990 -0.220 -0.043 0.832 -0.470 -0.011
RESID 125 (D): -0.739 -0.105 1.182 0.035 -1.023 0.280
RESID 126 (E): -0.083 0.011 -1.038 -0.354 -0.625 0.268
RESID 127 (M): 1.208 -0.026 1.021 1.168 0.409 -0.026
RESID 128 (I): 0.469 -0.093 -0.459 -1.432 -1.583 0.438
RESID 129 (R): 1.935 -0.278 -0.181 0.871 -0.035 0.386
RESID 130 (E): -2.460 -0.110 -0.985 -0.655 0.394 -0.062
RESID 131 (T): 0.271 -0.007 0.815 -0.051 -0.937 -0.119
RESID 132 (D): 0.762 -0.362 -0.053 1.682 -2.032 0.141
RESID 133 (I): 2.950 -0.217 1.202 1.060 -0.072 -0.259
RESID 134 (D): -2.298 -0.005 0.247 -0.471 -1.210 0.511
RESID 135 (G): -2.268 ----- -0.130 1.020 ----- -0.416
RESID 136 (D): 0.920 -0.100 -0.064 -0.182 -0.907 0.410
RESID 137 (G): 3.339 ----- -0.222 0.246 ----- 1.391
RESID 138 (Q): -1.730 -0.662 0.125 -0.942 -0.975 -0.119
RESID 139 (V): 1.848 0.163 0.091 0.812 1.718 0.763
RESID 140 (N): 2.200 -0.211 -0.620 -0.314 -3.558 0.304
RESID 141 (Y): -1.881 -0.100 -1.359 1.152 -1.050 -0.514
RESID 142 (E): -1.125 -0.253 1.702 0.735 -0.827 0.015
RESID 143 (E): 0.430 -0.097 -0.182 -0.730 -0.367 1.025
RESID 144 (F): 2.035 -0.177 -0.366 -0.047 0.546 0.069
RESID 145 (V): 1.961 -0.109 2.040 1.328 0.194 1.162
RESID 146 (Q): -0.079 -0.016 -0.097 -0.807 -0.488 -0.029
RESID 147 (R): -0.031 -0.027 0.001 -0.842 0.429 0.216
RESID 148 (M): -1.304 0.224 0.408 -2.912 -0.839 0.701
RESID 149 (T): -1.968 0.173 -0.536 -3.211 0.589 -0.139
RESID 150 (A): 1.652 -0.228 ----- 1.634 -0.095 0.028
DATA CS_STAT_INFO N RMS: 3.277 ppm Count: 146 Average Difference: -0.191 +/- 3.283 ppm
DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 160 Average Difference: -0.043 +/- 0.239 ppm
DATA CS_STAT_INFO C RMS: 0.732 ppm Count: 146 Average Difference: -0.147 +/- 0.720 ppm
DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 149 Average Difference: 0.166 +/- 1.004 ppm
DATA CS_STAT_INFO CB RMS: 0.925 ppm Count: 138 Average Difference: 0.255 +/- 0.892 ppm
DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 147 Average Difference: -0.235 +/- 0.512 ppm
############################################################################
For conformer 12:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.421 4.421 4.013 0.408
RESID 2 (L): C 177.129 177.129 177.023 0.106
RESID 2 (L): CA 55.122 55.122 55.396 -0.274
RESID 2 (L): CB 42.453 42.453 40.717 1.736
RESID 2 (L): H 8.641 8.641 8.113 0.528
RESID 3 (M): N 120.143 120.143 117.426 2.717
RESID 3 (M): HA 4.451 4.451 4.147 0.304
RESID 3 (M): C 176.835 176.835 178.028 -1.193
RESID 3 (M): CA 55.160 55.160 57.902 -2.742
RESID 3 (M): CB 32.584 32.584 31.899 0.685
RESID 3 (M): H 8.396 8.396 7.917 0.479
RESID 4 (A): N 123.344 123.344 120.009 3.335
RESID 4 (A): HA 4.060 4.060 4.162 -0.102
RESID 4 (A): C 177.922 177.922 178.101 -0.179
RESID 4 (A): CA 53.550 53.550 54.018 -0.468
RESID 4 (A): CB 18.556 18.556 17.648 0.908
RESID 4 (A): H 8.396 8.396 8.144 0.252
RESID 5 (D): N 116.052 116.052 116.598 -0.546
RESID 5 (D): HA 4.509 4.509 4.510 -0.001
RESID 5 (D): C 176.366 176.366 178.337 -1.971
RESID 5 (D): CA 54.623 54.623 55.682 -1.059
RESID 5 (D): CB 40.263 40.263 41.287 -1.024
RESID 5 (D): H 8.114 8.114 7.412 0.702
RESID 6 (Q): N 117.717 117.717 117.568 0.149
RESID 6 (Q): HA 4.377 4.377 4.271 0.106
RESID 6 (Q): C 175.842 175.842 175.976 -0.134
RESID 6 (Q): CA 55.311 55.311 56.690 -1.379
RESID 6 (Q): CB 29.590 29.590 29.243 0.347
RESID 6 (Q): H 7.935 7.935 7.958 -0.023
RESID 7 (L): N 121.086 121.086 116.246 4.840
RESID 7 (L): HA 4.676 4.676 4.846 -0.170
RESID 7 (L): C 177.496 177.496 175.800 1.696
RESID 7 (L): CA 54.065 54.065 53.049 1.016
RESID 7 (L): CB 43.268 43.268 43.970 -0.702
RESID 7 (L): H 7.713 7.713 7.431 0.282
RESID 8 (T): N 112.688 112.688 108.400 4.288
RESID 8 (T): HA 4.475 4.475 4.725 -0.250
RESID 8 (T): C 175.511 175.511 175.619 -0.108
RESID 8 (T): CA 60.256 60.256 59.238 1.018
RESID 8 (T): CB 71.019 71.019 71.383 -0.364
RESID 8 (T): H 8.800 8.800 7.979 0.821
RESID 9 (E): N 120.380 120.380 119.882 0.498
RESID 9 (E): HA 3.980 3.980 4.035 -0.055
RESID 9 (E): C 179.492 179.492 178.601 0.891
RESID 9 (E): CA 59.926 59.926 59.939 -0.013
RESID 9 (E): CB 28.925 28.925 29.334 -0.409
RESID 9 (E): H 9.040 9.040 9.058 -0.018
RESID 10 (E): N 119.361 119.361 117.927 1.434
RESID 10 (E): HA 4.074 4.074 4.133 -0.059
RESID 10 (E): C 179.185 179.185 178.663 0.522
RESID 10 (E): CA 59.767 59.767 58.950 0.817
RESID 10 (E): CB 28.796 28.796 28.617 0.179
RESID 10 (E): H 8.729 8.729 8.483 0.246
RESID 11 (Q): N 120.302 120.302 119.901 0.401
RESID 11 (Q): HA 3.868 3.868 4.236 -0.368
RESID 11 (Q): C 178.318 178.318 178.964 -0.646
RESID 11 (Q): CA 58.384 58.384 58.274 0.110
RESID 11 (Q): CB 28.885 28.885 28.968 -0.083
RESID 11 (Q): H 7.747 7.747 7.807 -0.060
RESID 12 (I): N 119.533 119.533 120.902 -1.369
RESID 12 (I): HA 3.718 3.718 3.945 -0.227
RESID 12 (I): C 177.731 177.731 177.876 -0.145
RESID 12 (I): CA 65.959 65.959 65.478 0.481
RESID 12 (I): CB 37.511 37.511 37.888 -0.377
RESID 12 (I): H 8.456 8.456 8.405 0.051
RESID 13 (A): N 121.161 121.161 121.788 -0.627
RESID 13 (A): HA 4.139 4.139 3.950 0.189
RESID 13 (A): C 181.019 181.019 179.852 1.167
RESID 13 (A): CA 55.123 55.123 55.597 -0.474
RESID 13 (A): CB 17.504 17.504 18.154 -0.650
RESID 13 (A): H 8.018 8.018 7.896 0.122
RESID 14 (E): N 119.619 119.619 118.525 1.094
RESID 14 (E): HA 4.164 4.164 4.108 0.056
RESID 14 (E): C 180.534 180.534 179.281 1.253
RESID 14 (E): CA 59.124 59.124 58.732 0.392
RESID 14 (E): CB 28.853 28.853 29.194 -0.341
RESID 14 (E): H 7.792 7.792 7.839 -0.047
RESID 15 (F): N 120.089 120.089 119.812 0.277
RESID 15 (F): HA 5.064 5.064 4.602 0.462
RESID 15 (F): C 178.700 178.700 178.034 0.666
RESID 15 (F): CA 58.857 58.857 61.208 -2.351
RESID 15 (F): CB 37.476 37.476 39.194 -1.718
RESID 15 (F): H 8.587 8.587 8.286 0.301
RESID 16 (K): N 123.715 123.715 121.048 2.667
RESID 16 (K): HA 4.045 4.045 4.105 -0.060
RESID 16 (K): C 179.327 179.327 178.818 0.509
RESID 16 (K): CA 59.870 59.870 60.100 -0.230
RESID 16 (K): CB 31.573 31.573 32.163 -0.590
RESID 16 (K): H 9.256 9.256 8.640 0.616
RESID 17 (E): N 120.262 120.262 119.466 0.796
RESID 17 (E): HA 4.156 4.156 4.155 0.001
RESID 17 (E): C 179.456 179.456 179.082 0.374
RESID 17 (E): CA 59.007 59.007 58.993 0.014
RESID 17 (E): CB 28.809 28.809 29.258 -0.449
RESID 17 (E): H 7.774 7.774 7.968 -0.194
RESID 18 (A): N 122.590 122.590 122.062 0.528
RESID 18 (A): HA 4.315 4.315 4.269 0.046
RESID 18 (A): C 179.060 179.060 179.942 -0.882
RESID 18 (A): CA 54.829 54.829 54.989 -0.160
RESID 18 (A): CB 17.798 17.798 18.627 -0.829
RESID 18 (A): H 8.001 8.001 8.301 -0.300
RESID 19 (F): N 119.363 119.363 119.031 0.332
RESID 19 (F): HA 3.234 3.234 3.755 -0.521
RESID 19 (F): C 177.290 177.290 176.993 0.297
RESID 19 (F): CA 61.757 61.757 60.534 1.223
RESID 19 (F): CB 39.138 39.138 39.208 -0.070
RESID 19 (F): H 8.859 8.859 8.069 0.790
RESID 20 (S): N 112.556 112.556 115.822 -3.266
RESID 20 (S): HA 4.142 4.142 4.335 -0.193
RESID 20 (S): C 174.955 174.955 176.124 -1.169
RESID 20 (S): CA 61.007 61.007 61.471 -0.464
RESID 20 (S): CB 62.960 62.960 63.671 -0.711
RESID 20 (S): H 7.934 7.934 8.135 -0.201
RESID 21 (L): N 120.816 120.816 116.827 3.989
RESID 21 (L): HA 4.016 4.016 4.399 -0.383
RESID 21 (L): C 178.010 178.010 177.888 0.122
RESID 21 (L): CA 56.795 56.795 56.827 -0.032
RESID 21 (L): CB 41.132 41.132 41.716 -0.584
RESID 21 (L): H 7.434 7.434 7.500 -0.066
RESID 22 (F): N 115.049 115.049 120.174 -5.125
RESID 22 (F): HA 4.244 4.244 4.333 -0.089
RESID 22 (F): C 176.762 176.762 175.548 1.214
RESID 22 (F): CA 59.020 59.020 60.044 -1.024
RESID 22 (F): CB 40.730 40.730 40.120 0.610
RESID 22 (F): H 7.326 7.326 7.573 -0.247
RESID 23 (D): N 117.496 117.496 119.154 -1.658
RESID 23 (D): HA 4.551 4.551 4.752 -0.201
RESID 23 (D): C 177.167 177.167 176.848 0.319
RESID 23 (D): CA 52.041 52.041 53.737 -1.696
RESID 23 (D): CB 38.598 38.598 40.586 -1.988
RESID 23 (D): H 7.851 7.851 8.055 -0.204
RESID 24 (K): N 124.470 124.470 125.492 -1.022
RESID 24 (K): HA 3.984 3.984 3.980 0.004
RESID 24 (K): C 178.127 178.127 177.832 0.295
RESID 24 (K): CA 58.158 58.158 58.563 -0.405
RESID 24 (K): CB 32.383 32.383 32.248 0.135
RESID 24 (K): H 7.687 7.687 8.004 -0.317
RESID 25 (D): N 113.822 113.822 115.530 -1.708
RESID 25 (D): HA 4.606 4.606 4.505 0.101
RESID 25 (D): C 177.687 177.687 177.592 0.095
RESID 25 (D): CA 52.459 52.459 54.499 -2.040
RESID 25 (D): CB 39.191 39.191 40.435 -1.244
RESID 25 (D): H 8.067 8.067 7.972 0.095
RESID 26 (G): N 109.208 109.208 108.476 0.732
RESID 26 (G): C 175.132 175.132 175.195 -0.063
RESID 26 (G): CA 46.874 46.874 46.013 0.861
RESID 26 (G): H 7.698 7.698 8.249 -0.551
RESID 27 (D): N 120.603 120.603 120.073 0.530
RESID 27 (D): HA 4.523 4.523 4.638 -0.115
RESID 27 (D): C 177.452 177.452 177.878 -0.426
RESID 27 (D): CA 53.493 53.493 53.490 0.003
RESID 27 (D): CB 40.248 40.248 41.105 -0.857
RESID 27 (D): H 8.397 8.397 8.413 -0.016
RESID 28 (G): N 113.187 113.187 109.447 3.740
RESID 28 (G): C 173.679 173.679 173.727 -0.048
RESID 28 (G): CA 45.181 45.181 45.402 -0.221
RESID 28 (G): H 10.648 10.648 8.173 2.475
RESID 29 (T): N 112.865 112.865 110.928 1.937
RESID 29 (T): HA 5.310 5.310 5.207 0.103
RESID 29 (T): C 172.872 172.872 173.297 -0.425
RESID 29 (T): CA 59.764 59.764 60.803 -1.039
RESID 29 (T): CB 72.319 72.319 71.631 0.688
RESID 29 (T): H 8.144 8.144 8.441 -0.297
RESID 30 (I): N 127.035 127.035 127.815 -0.780
RESID 30 (I): HA 4.980 4.980 4.566 0.414
RESID 30 (I): C 176.072 176.072 176.399 -0.327
RESID 30 (I): CA 60.144 60.144 60.569 -0.425
RESID 30 (I): CB 39.302 39.302 37.517 1.785
RESID 30 (I): H 9.821 9.821 8.994 0.827
RESID 31 (T): N 116.509 116.509 119.855 -3.346
RESID 31 (T): HA 4.800 4.800 4.638 0.162
RESID 31 (T): C 176.542 176.542 176.508 0.034
RESID 31 (T): CA 59.396 59.396 60.976 -1.580
RESID 31 (T): CB 72.162 72.162 70.112 2.050
RESID 31 (T): H 8.469 8.469 8.860 -0.391
RESID 32 (T): N 112.790 112.790 113.823 -1.033
RESID 32 (T): HA 3.803 3.803 3.943 -0.140
RESID 32 (T): C 177.188 177.188 176.622 0.566
RESID 32 (T): CA 66.253 66.253 66.741 -0.488
RESID 32 (T): CB 67.459 67.459 68.572 -1.113
RESID 32 (T): H 9.128 9.128 8.960 0.168
RESID 33 (K): N 120.844 120.844 120.611 0.233
RESID 33 (K): HA 4.148 4.148 4.037 0.111
RESID 33 (K): C 179.880 179.880 178.609 1.271
RESID 33 (K): CA 58.939 58.939 59.760 -0.821
RESID 33 (K): CB 32.235 32.235 32.060 0.175
RESID 33 (K): H 7.695 7.695 8.002 -0.306
RESID 34 (E): N 121.463 121.463 120.054 1.409
RESID 34 (E): HA 4.068 4.068 4.153 -0.085
RESID 34 (E): C 179.140 179.140 179.270 -0.130
RESID 34 (E): CA 59.139 59.139 59.019 0.120
RESID 34 (E): CB 29.545 29.545 29.669 -0.124
RESID 34 (E): H 7.687 7.687 7.555 0.132
RESID 35 (L): N 120.583 120.583 120.766 -0.183
RESID 35 (L): HA 4.123 4.123 4.337 -0.214
RESID 35 (L): C 178.934 178.934 179.147 -0.213
RESID 35 (L): CA 57.827 57.827 58.166 -0.339
RESID 35 (L): CB 42.380 42.380 41.769 0.611
RESID 35 (L): H 8.745 8.745 8.432 0.313
RESID 36 (G): N 128.127 128.127 104.900 23.227
RESID 36 (G): C 175.177 175.177 175.312 -0.135
RESID 36 (G): CA 48.003 48.003 47.221 0.782
RESID 36 (G): H 8.670 8.670 8.185 0.485
RESID 37 (T): N 117.925 117.925 119.028 -1.103
RESID 37 (T): HA 3.938 3.938 4.101 -0.163
RESID 37 (T): C 177.137 177.137 176.621 0.516
RESID 37 (T): CA 66.648 66.648 66.740 -0.092
RESID 37 (T): CB 68.383 68.383 68.954 -0.571
RESID 37 (T): H 7.930 7.930 7.521 0.409
RESID 38 (V): N 122.046 122.046 121.302 0.744
RESID 38 (V): HA 3.523 3.523 3.603 -0.080
RESID 38 (V): C 179.243 179.243 177.248 1.995
RESID 38 (V): CA 65.962 65.962 65.640 0.322
RESID 38 (V): CB 31.070 31.070 31.286 -0.216
RESID 38 (V): H 7.643 7.643 7.710 -0.067
RESID 39 (M): N 118.442 118.442 115.689 2.753
RESID 39 (M): HA 4.133 4.133 4.269 -0.136
RESID 39 (M): C 179.125 179.125 177.773 1.352
RESID 39 (M): CA 58.886 58.886 58.181 0.705
RESID 39 (M): CB 31.211 31.211 32.680 -1.469
RESID 39 (M): H 8.497 8.497 7.414 1.083
RESID 40 (R): N 118.929 118.929 120.310 -1.381
RESID 40 (R): HA 4.833 4.833 4.193 0.640
RESID 40 (R): C 181.224 181.224 178.157 3.067
RESID 40 (R): CA 58.886 58.886 59.079 -0.193
RESID 40 (R): CB 28.835 28.835 29.994 -1.159
RESID 40 (R): H 8.536 8.536 8.385 0.151
RESID 41 (S): N 118.832 118.832 115.858 2.974
RESID 41 (S): HA 4.425 4.425 4.245 0.180
RESID 41 (S): C 174.839 174.839 174.843 -0.004
RESID 41 (S): CA 61.249 61.249 60.808 0.441
RESID 41 (S): CB 62.464 62.464 62.386 0.078
RESID 41 (S): H 7.925 7.925 7.694 0.231
RESID 42 (L): N 120.676 120.676 120.534 0.142
RESID 42 (L): HA 4.517 4.517 4.446 0.071
RESID 42 (L): C 177.540 177.540 177.320 0.220
RESID 42 (L): CA 54.232 54.232 54.504 -0.272
RESID 42 (L): CB 41.670 41.670 41.326 0.344
RESID 42 (L): H 7.395 7.395 7.190 0.205
RESID 43 (G): N 106.840 106.840 106.913 -0.073
RESID 43 (G): C 174.384 174.384 174.847 -0.463
RESID 43 (G): CA 45.308 45.308 44.769 0.539
RESID 43 (G): H 7.885 7.885 7.713 0.172
RESID 44 (Q): N 118.414 118.414 120.700 -2.286
RESID 44 (Q): HA 4.502 4.502 4.378 0.124
RESID 44 (Q): C 174.134 174.134 175.162 -1.028
RESID 44 (Q): CA 54.184 54.184 54.829 -0.645
RESID 44 (Q): CB 30.274 30.274 29.891 0.383
RESID 44 (Q): H 7.805 7.805 7.659 0.146
RESID 45 (N): N 116.265 116.265 118.859 -2.594
RESID 45 (N): HA 5.201 5.201 4.992 0.209
RESID 45 (N): CA 50.957 50.957 50.533 0.424
RESID 45 (N): CB 38.909 38.909 39.715 -0.806
RESID 45 (N): H 8.733 8.733 8.503 0.230
RESID 46 (P): HA 4.787 4.787 4.700 0.087
RESID 46 (P): C 177.745 177.745 176.245 1.500
RESID 46 (P): CA 62.105 62.105 62.475 -0.370
RESID 46 (P): CB 31.703 31.703 33.123 -1.420
RESID 47 (T): N 112.958 112.958 111.850 1.108
RESID 47 (T): HA 4.451 4.451 4.530 -0.079
RESID 47 (T): C 175.159 175.159 175.820 -0.661
RESID 47 (T): CA 60.078 60.078 60.004 0.074
RESID 47 (T): CB 71.001 71.001 71.112 -0.111
RESID 47 (T): H 8.767 8.767 8.117 0.650
RESID 48 (E): N 120.607 120.607 124.598 -3.991
RESID 48 (E): HA 4.006 4.006 3.907 0.099
RESID 48 (E): C 178.949 178.949 178.510 0.439
RESID 48 (E): CA 59.741 59.741 59.778 -0.037
RESID 48 (E): CB 28.692 28.692 29.285 -0.593
RESID 48 (E): H 8.824 8.824 9.079 -0.255
RESID 49 (A): N 120.678 120.678 121.728 -1.050
RESID 49 (A): HA 4.119 4.119 4.168 -0.049
RESID 49 (A): C 180.226 180.226 179.420 0.806
RESID 49 (A): CA 54.716 54.716 54.706 0.010
RESID 49 (A): CB 17.873 17.873 18.069 -0.196
RESID 49 (A): H 8.279 8.279 8.274 0.005
RESID 50 (E): N 118.703 118.703 119.833 -1.130
RESID 50 (E): HA 4.052 4.052 4.097 -0.045
RESID 50 (E): C 180.182 180.182 178.969 1.213
RESID 50 (E): CA 58.857 58.857 59.281 -0.424
RESID 50 (E): CB 29.368 29.368 29.665 -0.297
RESID 50 (E): H 7.712 7.712 7.717 -0.005
RESID 51 (L): N 120.420 120.420 118.521 1.899
RESID 51 (L): HA 4.094 4.094 4.097 -0.003
RESID 51 (L): C 178.494 178.494 179.153 -0.659
RESID 51 (L): CA 57.679 57.679 57.178 0.501
RESID 51 (L): CB 42.056 42.056 40.428 1.628
RESID 51 (L): H 8.192 8.192 7.688 0.504
RESID 52 (Q): N 118.200 118.200 119.253 -1.053
RESID 52 (Q): HA 3.838 3.838 3.988 -0.150
RESID 52 (Q): C 178.518 178.518 178.152 0.366
RESID 52 (Q): CA 58.197 58.197 59.342 -1.145
RESID 52 (Q): CB 27.904 27.904 28.270 -0.367
RESID 52 (Q): H 8.212 8.212 7.914 0.298
RESID 53 (D): N 119.922 119.922 120.415 -0.493
RESID 53 (D): HA 4.430 4.430 4.464 -0.034
RESID 53 (D): C 178.635 178.635 178.398 0.237
RESID 53 (D): CA 57.262 57.262 57.222 0.040
RESID 53 (D): CB 39.962 39.962 40.997 -1.035
RESID 53 (D): H 8.108 8.108 7.769 0.339
RESID 54 (M): N 119.290 119.290 116.834 2.456
RESID 54 (M): HA 4.044 4.044 4.384 -0.340
RESID 54 (M): C 178.876 178.876 177.657 1.219
RESID 54 (M): CA 59.108 59.108 58.506 0.602
RESID 54 (M): CB 32.930 32.930 32.740 0.189
RESID 54 (M): H 7.865 7.865 7.688 0.177
RESID 55 (I): N 118.056 118.056 121.885 -3.829
RESID 55 (I): HA 3.515 3.515 3.588 -0.073
RESID 55 (I): C 177.760 177.760 177.635 0.125
RESID 55 (I): CA 64.480 64.480 64.846 -0.366
RESID 55 (I): CB 36.980 36.980 37.792 -0.812
RESID 55 (I): H 7.710 7.710 7.470 0.240
RESID 56 (N): N 117.688 117.688 116.605 1.083
RESID 56 (N): HA 4.392 4.392 4.339 0.053
RESID 56 (N): C 177.393 177.393 176.676 0.717
RESID 56 (N): CA 55.586 55.586 56.425 -0.839
RESID 56 (N): CB 37.655 37.655 38.317 -0.662
RESID 56 (N): H 8.606 8.606 8.061 0.545
RESID 57 (E): N 116.316 116.316 116.607 -0.291
RESID 57 (E): HA 4.043 4.043 4.183 -0.140
RESID 57 (E): C 177.569 177.569 177.820 -0.251
RESID 57 (E): CA 58.632 58.632 57.937 0.695
RESID 57 (E): CB 30.099 30.099 30.280 -0.181
RESID 57 (E): H 7.580 7.580 7.703 -0.123
RESID 58 (V): N 108.390 108.390 113.010 -4.620
RESID 58 (V): HA 4.482 4.482 4.140 0.342
RESID 58 (V): C 175.749 175.749 175.789 -0.040
RESID 58 (V): CA 60.417 60.417 62.682 -2.265
RESID 58 (V): CB 32.366 32.366 32.315 0.051
RESID 58 (V): H 7.219 7.219 7.384 -0.165
RESID 59 (D): N 121.728 121.728 122.069 -0.341
RESID 59 (D): HA 4.642 4.642 4.948 -0.306
RESID 59 (D): C 176.219 176.219 175.785 0.434
RESID 59 (D): CA 53.468 53.468 52.839 0.629
RESID 59 (D): CB 39.865 39.865 40.136 -0.271
RESID 59 (D): H 7.674 7.674 7.853 -0.179
RESID 60 (A): N 109.214 109.214 127.248 -18.034
RESID 60 (A): HA 4.216 4.216 4.165 0.051
RESID 60 (A): C 178.626 178.626 178.376 0.250
RESID 60 (A): CA 53.985 53.985 53.807 0.178
RESID 60 (A): CB 19.146 19.146 19.346 -0.200
RESID 60 (A): H 8.481 8.481 8.006 0.475
RESID 61 (D): N 113.667 113.667 116.543 -2.876
RESID 61 (D): HA 4.623 4.623 4.582 0.041
RESID 61 (D): C 177.848 177.848 177.515 0.333
RESID 61 (D): CA 52.411 52.411 53.869 -1.458
RESID 61 (D): CB 39.551 39.551 41.180 -1.629
RESID 61 (D): H 8.158 8.158 8.046 0.112
RESID 62 (G): N 108.314 108.314 110.674 -2.360
RESID 62 (G): C 174.933 174.933 174.684 0.249
RESID 62 (G): CA 46.942 46.942 45.659 1.283
RESID 62 (G): H 7.585 7.585 8.366 -0.781
RESID 63 (N): N 118.384 118.384 119.341 -0.957
RESID 63 (N): HA 4.657 4.657 4.803 -0.146
RESID 63 (N): C 176.835 176.835 176.480 0.355
RESID 63 (N): CA 52.223 52.223 52.618 -0.395
RESID 63 (N): CB 37.366 37.366 39.793 -2.427
RESID 63 (N): H 8.086 8.086 8.454 -0.368
RESID 64 (G): N 113.412 113.412 110.081 3.331
RESID 64 (G): C 173.254 173.254 173.281 -0.027
RESID 64 (G): CA 45.397 45.397 45.436 -0.039
RESID 64 (G): H 10.618 10.618 8.367 2.251
RESID 65 (T): N 108.877 108.877 113.578 -4.701
RESID 65 (T): HA 4.766 4.766 4.634 0.132
RESID 65 (T): C 173.195 173.195 173.348 -0.153
RESID 65 (T): CA 59.301 59.301 61.227 -1.926
RESID 65 (T): CB 71.695 71.695 72.600 -0.905
RESID 65 (T): H 7.684 7.684 8.063 -0.379
RESID 66 (I): N 123.673 123.673 122.752 0.921
RESID 66 (I): HA 5.190 5.190 4.310 0.880
RESID 66 (I): C 175.529 175.529 174.663 0.866
RESID 66 (I): CA 59.684 59.684 61.002 -1.318
RESID 66 (I): CB 39.417 39.417 39.351 0.066
RESID 66 (I): H 8.912 8.912 8.323 0.589
RESID 67 (D): N 128.135 128.135 126.264 1.871
RESID 67 (D): HA 5.384 5.384 5.043 0.341
RESID 67 (D): C 176.322 176.322 177.063 -0.741
RESID 67 (D): CA 51.843 51.843 52.299 -0.456
RESID 67 (D): CB 41.787 41.787 44.158 -2.371
RESID 67 (D): H 8.824 8.824 8.602 0.222
RESID 68 (F): N 118.627 118.627 121.745 -3.118
RESID 68 (F): HA 4.024 4.024 4.138 -0.114
RESID 68 (F): CA 63.170 63.170 62.992 0.178
RESID 68 (F): CB 35.601 35.601 36.970 -1.369
RESID 68 (F): H 8.943 8.943 9.025 -0.082
RESID 69 (P): HA 3.876 3.876 3.950 -0.074
RESID 69 (P): C 180.037 180.037 178.517 1.520
RESID 69 (P): CA 66.392 66.392 65.905 0.487
RESID 69 (P): CB 30.374 30.374 31.077 -0.703
RESID 70 (E): N 117.615 117.615 117.950 -0.335
RESID 70 (E): HA 4.108 4.108 4.045 0.063
RESID 70 (E): C 178.773 178.773 179.008 -0.235
RESID 70 (E): CA 58.566 58.566 59.070 -0.504
RESID 70 (E): CB 29.026 29.026 28.911 0.115
RESID 70 (E): H 7.969 7.969 7.741 0.228
RESID 71 (F): N 123.460 123.460 121.891 1.569
RESID 71 (F): HA 3.974 3.974 4.142 -0.168
RESID 71 (F): C 177.041 177.041 176.503 0.538
RESID 71 (F): CA 61.027 61.027 61.535 -0.508
RESID 71 (F): CB 39.707 39.707 39.383 0.324
RESID 71 (F): H 8.861 8.861 8.237 0.624
RESID 72 (L): N 118.749 118.749 117.602 1.147
RESID 72 (L): HA 3.368 3.368 3.369 -0.001
RESID 72 (L): C 178.949 178.949 178.921 0.028
RESID 72 (L): CA 57.596 57.596 57.068 0.528
RESID 72 (L): CB 40.742 40.742 40.690 0.052
RESID 72 (L): H 8.411 8.411 7.637 0.774
RESID 73 (T): N 115.213 115.213 115.686 -0.473
RESID 73 (T): HA 3.753 3.753 3.959 -0.206
RESID 73 (T): C 175.955 175.955 176.216 -0.261
RESID 73 (T): CA 66.313 66.313 66.070 0.243
RESID 73 (T): CB 68.075 68.075 68.820 -0.745
RESID 73 (T): H 7.522 7.522 7.189 0.333
RESID 74 (M): N 121.455 121.455 121.484 -0.029
RESID 74 (M): HA 3.773 3.773 4.100 -0.327
RESID 74 (M): C 178.098 178.098 177.397 0.701
RESID 74 (M): CA 58.603 58.603 57.399 1.204
RESID 74 (M): CB 32.905 32.905 32.101 0.804
RESID 74 (M): H 7.783 7.783 7.874 -0.091
RESID 75 (M): N 116.557 116.557 116.054 0.503
RESID 75 (M): HA 3.998 3.998 3.954 0.044
RESID 75 (M): C 178.700 178.700 178.239 0.461
RESID 75 (M): CA 55.472 55.472 56.985 -1.513
RESID 75 (M): CB 30.693 30.693 31.018 -0.325
RESID 75 (M): H 8.077 8.077 8.140 -0.063
RESID 76 (A): N 122.410 122.410 120.647 1.763
RESID 76 (A): HA 4.089 4.089 3.986 0.103
RESID 76 (A): C 179.683 179.683 178.588 1.095
RESID 76 (A): CA 54.376 54.376 54.479 -0.103
RESID 76 (A): CB 17.779 17.779 18.202 -0.423
RESID 76 (A): H 8.303 8.303 7.480 0.823
RESID 77 (R): N 116.451 116.451 116.611 -0.160
RESID 77 (R): HA 4.102 4.102 4.080 0.022
RESID 77 (R): C 177.701 177.701 177.672 0.029
RESID 77 (R): CA 58.042 58.042 58.257 -0.215
RESID 77 (R): CB 30.008 30.008 30.347 -0.339
RESID 77 (R): H 7.622 7.622 7.510 0.112
RESID 78 (K): N 118.021 118.021 116.010 2.011
RESID 78 (K): HA 4.239 4.239 4.341 -0.102
RESID 78 (K): C 177.525 177.525 177.182 0.343
RESID 78 (K): CA 56.721 56.721 57.123 -0.402
RESID 78 (K): CB 32.213 32.213 33.342 -1.129
RESID 78 (K): H 7.577 7.577 7.443 0.134
RESID 79 (M): N 118.929 118.929 118.638 0.291
RESID 79 (M): HA 4.351 4.351 4.515 -0.164
RESID 79 (M): C 176.322 176.322 176.522 -0.200
RESID 79 (M): CA 56.345 56.345 56.121 0.224
RESID 79 (M): CB 32.946 32.946 32.485 0.461
RESID 79 (M): H 7.772 7.772 7.793 -0.021
RESID 80 (K): N 120.686 120.686 119.685 1.001
RESID 80 (K): HA 4.327 4.327 4.121 0.206
RESID 80 (K): C 176.395 176.395 176.193 0.202
RESID 80 (K): CA 56.144 56.144 57.655 -1.511
RESID 80 (K): CB 32.808 32.808 32.315 0.493
RESID 80 (K): H 7.955 7.955 7.909 0.046
RESID 81 (D): N 121.721 121.721 118.507 3.214
RESID 81 (D): HA 4.689 4.689 4.392 0.297
RESID 81 (D): C 176.644 176.644 176.934 -0.290
RESID 81 (D): CA 54.286 54.286 54.518 -0.232
RESID 81 (D): CB 40.793 40.793 41.123 -0.330
RESID 81 (D): H 8.341 8.341 8.369 -0.028
RESID 82 (T): N 114.594 114.594 113.222 1.372
RESID 82 (T): HA 4.323 4.323 3.755 0.568
RESID 82 (T): C 174.584 174.584 175.927 -1.343
RESID 82 (T): CA 61.955 61.955 64.135 -2.180
RESID 82 (T): CB 69.586 69.586 68.056 1.530
RESID 82 (T): H 8.123 8.123 8.368 -0.245
RESID 83 (D): N 123.126 123.126 122.122 1.004
RESID 83 (D): HA 4.699 4.699 4.132 0.567
RESID 83 (D): C 176.674 176.674 178.139 -1.465
RESID 83 (D): CA 54.491 54.491 56.702 -2.211
RESID 83 (D): CB 41.040 41.040 39.785 1.255
RESID 83 (D): H 8.439 8.439 8.327 0.112
RESID 84 (S): N 116.982 116.982 115.242 1.740
RESID 84 (S): HA 4.458 4.458 4.142 0.316
RESID 84 (S): C 175.393 175.393 176.067 -0.674
RESID 84 (S): CA 58.943 58.943 61.311 -2.368
RESID 84 (S): CB 63.550 63.550 62.993 0.557
RESID 84 (S): H 8.418 8.418 8.171 0.247
RESID 85 (E): N 122.632 122.632 121.306 1.326
RESID 85 (E): HA 4.211 4.211 4.114 0.097
RESID 85 (E): C 177.716 177.716 178.088 -0.372
RESID 85 (E): CA 58.539 58.539 59.017 -0.478
RESID 85 (E): CB 29.227 29.227 28.791 0.436
RESID 85 (E): H 8.504 8.504 8.744 -0.240
RESID 86 (E): N 119.077 119.077 119.849 -0.772
RESID 86 (E): HA 4.061 4.061 3.998 0.063
RESID 86 (E): C 178.885 178.885 178.807 0.078
RESID 86 (E): CA 59.365 59.365 58.883 0.482
RESID 86 (E): CB 29.065 29.065 29.594 -0.529
RESID 86 (E): H 8.333 8.333 7.950 0.383
RESID 87 (E): N 119.138 119.138 120.436 -1.298
RESID 87 (E): HA 4.146 4.146 4.109 0.037
RESID 87 (E): C 179.823 179.823 178.991 0.832
RESID 87 (E): CA 58.910 58.910 59.176 -0.266
RESID 87 (E): CB 29.266 29.266 29.296 -0.030
RESID 87 (E): H 8.130 8.130 7.776 0.354
RESID 88 (L): N 122.103 122.103 118.678 3.425
RESID 88 (L): HA 4.391 4.391 4.340 0.051
RESID 88 (L): C 178.905 178.905 179.380 -0.475
RESID 88 (L): CA 57.716 57.716 56.892 0.824
RESID 88 (L): CB 41.861 41.861 41.665 0.196
RESID 88 (L): H 8.152 8.152 7.616 0.536
RESID 89 (R): N 120.092 120.092 120.964 -0.872
RESID 89 (R): HA 4.050 4.050 4.190 -0.140
RESID 89 (R): C 179.507 179.507 178.487 1.020
RESID 89 (R): CA 59.411 59.411 60.126 -0.715
RESID 89 (R): CB 29.460 29.460 30.150 -0.690
RESID 89 (R): H 8.499 8.499 8.735 -0.236
RESID 90 (E): N 119.315 119.315 119.439 -0.124
RESID 90 (E): HA 4.167 4.167 4.182 -0.015
RESID 90 (E): C 178.068 178.068 178.286 -0.218
RESID 90 (E): CA 58.590 58.590 58.745 -0.155
RESID 90 (E): CB 28.929 28.929 29.198 -0.269
RESID 90 (E): H 8.040 8.040 8.122 -0.082
RESID 91 (A): N 121.794 121.794 123.001 -1.207
RESID 91 (A): HA 4.211 4.211 4.094 0.117
RESID 91 (A): C 179.855 179.855 179.209 0.646
RESID 91 (A): CA 54.726 54.726 55.272 -0.546
RESID 91 (A): CB 17.570 17.570 18.350 -0.780
RESID 91 (A): H 7.996 7.996 7.774 0.222
RESID 92 (F): N 119.368 119.368 119.586 -0.218
RESID 92 (F): HA 3.130 3.130 3.815 -0.685
RESID 92 (F): C 176.454 176.454 177.086 -0.632
RESID 92 (F): CA 61.232 61.232 61.213 0.019
RESID 92 (F): CB 38.927 38.927 39.146 -0.219
RESID 92 (F): H 8.360 8.360 8.148 0.212
RESID 93 (R): N 117.178 117.178 119.905 -2.727
RESID 93 (R): HA 3.865 3.865 3.864 0.001
RESID 93 (R): C 178.421 178.421 178.899 -0.478
RESID 93 (R): CA 58.841 58.841 59.395 -0.554
RESID 93 (R): CB 29.906 29.906 30.183 -0.277
RESID 93 (R): H 7.895 7.895 7.614 0.281
RESID 94 (V): N 115.719 115.719 118.776 -3.057
RESID 94 (V): HA 3.600 3.600 3.714 -0.114
RESID 94 (V): C 177.334 177.334 177.471 -0.137
RESID 94 (V): CA 65.032 65.032 65.547 -0.515
RESID 94 (V): CB 31.544 31.544 31.271 0.273
RESID 94 (V): H 7.541 7.541 7.966 -0.425
RESID 95 (E): N 117.921 117.921 115.315 2.606
RESID 95 (E): HA 4.008 4.008 4.047 -0.039
RESID 95 (E): C 176.953 176.953 176.590 0.363
RESID 95 (E): CA 58.256 58.256 57.896 0.360
RESID 95 (E): CB 28.687 28.687 29.735 -1.048
RESID 95 (E): H 7.011 7.011 7.553 -0.542
RESID 96 (D): N 117.365 117.365 118.685 -1.320
RESID 96 (D): HA 4.450 4.450 4.850 -0.400
RESID 96 (D): C 177.202 177.202 176.552 0.650
RESID 96 (D): CA 51.473 51.473 52.734 -1.261
RESID 96 (D): CB 38.074 38.074 40.345 -2.271
RESID 96 (D): H 7.626 7.626 7.414 0.212
RESID 97 (K): N 124.733 124.733 123.631 1.102
RESID 97 (K): HA 3.901 3.901 3.978 -0.077
RESID 97 (K): C 178.333 178.333 177.578 0.755
RESID 97 (K): CA 58.605 58.605 58.478 0.127
RESID 97 (K): CB 32.430 32.430 32.404 0.026
RESID 97 (K): H 7.357 7.357 7.892 -0.535
RESID 98 (D): N 114.048 114.048 114.891 -0.843
RESID 98 (D): HA 4.568 4.568 4.469 0.099
RESID 98 (D): C 177.775 177.775 177.428 0.347
RESID 98 (D): CA 52.657 52.657 54.164 -1.507
RESID 98 (D): CB 39.593 39.593 40.126 -0.533
RESID 98 (D): H 8.352 8.352 8.248 0.104
RESID 99 (G): N 109.454 109.454 109.275 0.179
RESID 99 (G): C 175.082 175.082 175.334 -0.252
RESID 99 (G): CA 46.827 46.827 45.898 0.929
RESID 99 (G): H 7.828 7.828 8.010 -0.182
RESID 100 (N): N 119.607 119.607 118.954 0.653
RESID 100 (N): HA 4.635 4.635 4.709 -0.074
RESID 100 (N): C 175.969 175.969 176.923 -0.954
RESID 100 (N): CA 52.483 52.483 53.345 -0.862
RESID 100 (N): CB 37.881 37.881 38.847 -0.966
RESID 100 (N): H 8.334 8.334 8.192 0.142
RESID 101 (G): N 113.007 113.007 107.187 5.820
RESID 101 (G): C 172.314 172.314 172.856 -0.542
RESID 101 (G): CA 44.682 44.682 45.037 -0.355
RESID 101 (G): H 10.640 10.640 8.648 1.992
RESID 102 (Y): N 115.913 115.913 117.674 -1.761
RESID 102 (Y): HA 5.186 5.186 5.255 -0.069
RESID 102 (Y): C 174.736 174.736 174.798 -0.062
RESID 102 (Y): CA 55.662 55.662 56.208 -0.546
RESID 102 (Y): CB 42.801 42.801 41.600 1.201
RESID 102 (Y): H 7.610 7.610 8.275 -0.665
RESID 103 (I): N 127.698 127.698 123.830 3.868
RESID 103 (I): HA 4.816 4.816 4.498 0.318
RESID 103 (I): C 175.634 175.634 175.882 -0.248
RESID 103 (I): CA 60.438 60.438 59.134 1.304
RESID 103 (I): CB 38.919 38.919 37.470 1.449
RESID 103 (I): H 10.228 10.228 8.525 1.703
RESID 104 (S): N 123.581 123.581 122.567 1.014
RESID 104 (S): HA 4.849 4.849 5.096 -0.247
RESID 104 (S): C 175.191 175.191 175.513 -0.322
RESID 104 (S): CA 55.499 55.499 56.163 -0.664
RESID 104 (S): CB 66.371 66.371 64.841 1.530
RESID 104 (S): H 8.947 8.947 8.969 -0.022
RESID 105 (A): N 122.829 122.829 124.995 -2.166
RESID 105 (A): HA 3.929 3.929 4.045 -0.116
RESID 105 (A): C 179.272 179.272 178.728 0.544
RESID 105 (A): CA 55.660 55.660 55.410 0.250
RESID 105 (A): CB 17.683 17.683 18.554 -0.871
RESID 105 (A): H 9.251 9.251 9.064 0.187
RESID 106 (A): N 118.442 118.442 120.710 -2.268
RESID 106 (A): HA 4.037 4.037 4.004 0.033
RESID 106 (A): C 181.180 181.180 179.331 1.849
RESID 106 (A): CA 54.841 54.841 54.732 0.109
RESID 106 (A): CB 18.043 18.043 18.081 -0.038
RESID 106 (A): H 8.209 8.209 8.084 0.125
RESID 107 (E): N 118.406 118.406 119.137 -0.731
RESID 107 (E): HA 3.992 3.992 3.909 0.083
RESID 107 (E): C 179.272 179.272 179.090 0.182
RESID 107 (E): CA 59.141 59.141 59.327 -0.186
RESID 107 (E): CB 28.756 28.756 29.120 -0.364
RESID 107 (E): H 7.752 7.752 7.802 -0.050
RESID 108 (L): N 122.413 122.413 119.484 2.929
RESID 108 (L): HA 4.072 4.072 3.917 0.155
RESID 108 (L): C 178.553 178.553 178.941 -0.388
RESID 108 (L): CA 57.292 57.292 58.112 -0.820
RESID 108 (L): CB 41.443 41.443 41.572 -0.129
RESID 108 (L): H 8.793 8.793 8.003 0.790
RESID 109 (R): N 118.074 118.074 118.280 -0.206
RESID 109 (R): HA 3.857 3.857 3.997 -0.140
RESID 109 (R): C 179.140 179.140 179.346 -0.206
RESID 109 (R): CA 59.786 59.786 59.403 0.383
RESID 109 (R): CB 29.824 29.824 30.263 -0.439
RESID 109 (R): H 8.421 8.421 7.728 0.693
RESID 110 (I): N 120.191 120.191 115.982 4.209
RESID 110 (I): HA 3.787 3.787 4.016 -0.229
RESID 110 (I): C 177.804 177.804 177.911 -0.107
RESID 110 (I): CA 64.553 64.553 63.322 1.231
RESID 110 (I): CB 38.058 38.058 37.414 0.644
RESID 110 (I): H 7.401 7.401 7.634 -0.233
RESID 111 (V): N 120.330 120.330 121.132 -0.802
RESID 111 (V): HA 3.763 3.763 3.544 0.219
RESID 111 (V): C 178.802 178.802 178.168 0.634
RESID 111 (V): CA 65.690 65.690 66.311 -0.621
RESID 111 (V): CB 31.592 31.592 31.588 0.003
RESID 111 (V): H 7.907 7.907 7.580 0.327
RESID 112 (M): N 116.794 116.794 117.428 -0.634
RESID 112 (M): HA 4.396 4.396 4.228 0.168
RESID 112 (M): C 178.890 178.890 178.688 0.202
RESID 112 (M): CA 56.719 56.719 56.790 -0.071
RESID 112 (M): CB 30.384 30.384 31.010 -0.626
RESID 112 (M): H 8.355 8.355 8.436 -0.081
RESID 113 (T): N 117.282 117.282 114.292 2.990
RESID 113 (T): HA 4.187 4.187 4.014 0.173
RESID 113 (T): C 178.112 178.112 176.135 1.977
RESID 113 (T): CA 65.902 65.902 66.572 -0.670
RESID 113 (T): CB 68.642 68.642 68.487 0.155
RESID 113 (T): H 8.314 8.314 7.883 0.431
RESID 114 (N): N 122.220 122.220 117.870 4.350
RESID 114 (N): HA 4.592 4.592 4.667 -0.075
RESID 114 (N): C 176.644 176.644 176.769 -0.125
RESID 114 (N): CA 55.154 55.154 54.385 0.769
RESID 114 (N): CB 37.596 37.596 38.905 -1.309
RESID 114 (N): H 8.483 8.483 7.517 0.966
RESID 115 (R): N 117.970 117.970 119.421 -1.451
RESID 115 (R): HA 4.429 4.429 4.357 0.072
RESID 115 (R): C 176.366 176.366 177.322 -0.956
RESID 115 (R): CA 56.399 56.399 56.251 0.148
RESID 115 (R): CB 30.500 30.500 30.599 -0.099
RESID 115 (R): H 7.776 7.776 7.863 -0.087
RESID 116 (G): N 107.547 107.547 106.400 1.147
RESID 116 (G): C 174.384 174.384 174.235 0.149
RESID 116 (G): CA 45.207 45.207 45.196 0.012
RESID 116 (G): H 7.968 7.968 7.943 0.025
RESID 117 (E): N 119.975 119.975 121.740 -1.765
RESID 117 (E): HA 4.406 4.406 4.582 -0.176
RESID 117 (E): C 175.558 175.558 174.962 0.596
RESID 117 (E): CA 55.177 55.177 54.991 0.186
RESID 117 (E): CB 30.400 30.400 31.331 -0.930
RESID 117 (E): H 7.934 7.934 7.828 0.106
RESID 118 (K): N 124.035 124.035 123.551 0.484
RESID 118 (K): HA 4.404 4.404 4.515 -0.111
RESID 118 (K): C 175.441 175.441 175.944 -0.503
RESID 118 (K): CA 55.267 55.267 55.715 -0.449
RESID 118 (K): CB 31.850 31.850 33.081 -1.231
RESID 118 (K): H 8.626 8.626 8.290 0.336
RESID 119 (L): N 124.745 124.745 126.292 -1.547
RESID 119 (L): HA 4.770 4.770 4.608 0.162
RESID 119 (L): C 178.127 178.127 176.817 1.310
RESID 119 (L): CA 53.839 53.839 53.340 0.499
RESID 119 (L): CB 44.323 44.323 43.877 0.446
RESID 119 (L): H 8.140 8.140 8.509 -0.369
RESID 120 (T): N 114.555 114.555 117.301 -2.746
RESID 120 (T): HA 4.477 4.477 4.313 0.164
RESID 120 (T): C 175.514 175.514 175.273 0.241
RESID 120 (T): CA 60.613 60.613 61.885 -1.272
RESID 120 (T): CB 70.902 70.902 69.911 0.991
RESID 120 (T): H 9.220 9.220 8.306 0.914
RESID 121 (D): N 121.128 121.128 120.528 0.600
RESID 121 (D): HA 4.228 4.228 4.211 0.017
RESID 121 (D): C 178.655 178.655 178.356 0.299
RESID 121 (D): CA 57.752 57.752 57.510 0.242
RESID 121 (D): CB 39.315 39.315 40.545 -1.230
RESID 121 (D): H 8.921 8.921 8.757 0.164
RESID 122 (E): N 119.266 119.266 119.920 -0.654
RESID 122 (E): HA 4.119 4.119 4.093 0.026
RESID 122 (E): C 179.184 179.184 178.583 0.601
RESID 122 (E): CA 59.772 59.772 59.089 0.683
RESID 122 (E): CB 28.866 28.866 29.300 -0.434
RESID 122 (E): H 8.712 8.712 8.429 0.283
RESID 123 (E): N 120.455 120.455 117.941 2.514
RESID 123 (E): HA 4.023 4.023 4.411 -0.388
RESID 123 (E): C 180.123 180.123 179.039 1.084
RESID 123 (E): CA 59.090 59.090 59.489 -0.399
RESID 123 (E): CB 30.213 30.213 29.165 1.048
RESID 123 (E): H 7.763 7.763 8.700 -0.937
RESID 124 (V): N 121.726 121.726 115.509 6.217
RESID 124 (V): HA 3.607 3.607 3.884 -0.277
RESID 124 (V): C 177.337 177.337 177.228 0.109
RESID 124 (V): CA 66.732 66.732 65.767 0.965
RESID 124 (V): CB 31.042 31.042 31.639 -0.597
RESID 124 (V): H 8.119 8.119 7.974 0.145
RESID 125 (D): N 119.880 119.880 120.858 -0.978
RESID 125 (D): HA 4.351 4.351 4.417 -0.066
RESID 125 (D): C 179.323 179.323 177.977 1.346
RESID 125 (D): CA 57.375 57.375 57.584 -0.209
RESID 125 (D): CB 40.112 40.112 40.897 -0.785
RESID 125 (D): H 8.051 8.051 7.710 0.341
RESID 126 (E): N 119.798 119.798 119.823 -0.025
RESID 126 (E): HA 4.021 4.021 3.956 0.065
RESID 126 (E): C 177.966 177.966 178.814 -0.848
RESID 126 (E): CA 58.973 58.973 59.474 -0.501
RESID 126 (E): CB 29.084 29.084 29.648 -0.564
RESID 126 (E): H 8.047 8.047 7.995 0.052
RESID 127 (M): N 119.443 119.443 117.699 1.744
RESID 127 (M): HA 4.137 4.137 4.227 -0.090
RESID 127 (M): C 179.859 179.859 178.976 0.883
RESID 127 (M): CA 59.137 59.137 57.508 1.629
RESID 127 (M): CB 32.239 32.239 31.744 0.495
RESID 127 (M): H 7.795 7.795 7.425 0.370
RESID 128 (I): N 120.667 120.667 119.610 1.057
RESID 128 (I): HA 3.521 3.521 3.670 -0.149
RESID 128 (I): C 177.657 177.657 177.919 -0.262
RESID 128 (I): CA 63.812 63.812 65.340 -1.528
RESID 128 (I): CB 35.987 35.987 37.470 -1.483
RESID 128 (I): H 8.158 8.158 7.818 0.340
RESID 129 (R): N 119.725 119.725 119.357 0.368
RESID 129 (R): HA 4.069 4.069 4.047 0.022
RESID 129 (R): C 178.920 178.920 177.881 1.039
RESID 129 (R): CA 59.615 59.615 58.852 0.763
RESID 129 (R): CB 29.882 29.882 30.132 -0.250
RESID 129 (R): H 8.270 8.270 7.720 0.550
RESID 130 (E): N 115.236 115.236 116.720 -1.484
RESID 130 (E): HA 4.094 4.094 4.218 -0.124
RESID 130 (E): C 177.349 177.349 177.897 -0.548
RESID 130 (E): CA 57.900 57.900 58.562 -0.662
RESID 130 (E): CB 29.823 29.823 29.766 0.057
RESID 130 (E): H 7.953 7.953 7.987 -0.034
RESID 131 (T): N 112.585 112.585 112.681 -0.096
RESID 131 (T): HA 4.239 4.239 4.327 -0.088
RESID 131 (T): C 174.149 174.149 174.748 -0.599
RESID 131 (T): CA 62.887 62.887 63.693 -0.806
RESID 131 (T): CB 69.337 69.337 70.104 -0.767
RESID 131 (T): H 7.465 7.465 7.620 -0.155
RESID 132 (D): N 121.237 121.237 121.088 0.149
RESID 132 (D): HA 4.478 4.478 4.780 -0.302
RESID 132 (D): C 175.777 175.777 176.870 -1.093
RESID 132 (D): CA 53.954 53.954 52.838 1.116
RESID 132 (D): CB 40.440 40.440 42.735 -2.295
RESID 132 (D): H 8.070 8.070 8.108 -0.038
RESID 133 (I): N 127.244 127.244 123.640 3.604
RESID 133 (I): HA 3.976 3.976 4.055 -0.079
RESID 133 (I): C 177.628 177.628 176.469 1.159
RESID 133 (I): CA 62.866 62.866 62.244 0.622
RESID 133 (I): CB 38.478 38.478 38.611 -0.133
RESID 133 (I): H 8.345 8.345 8.377 -0.032
RESID 134 (D): N 116.893 116.893 118.903 -2.010
RESID 134 (D): HA 4.533 4.533 4.545 -0.012
RESID 134 (D): C 178.259 178.259 177.433 0.826
RESID 134 (D): CA 53.543 53.543 54.233 -0.690
RESID 134 (D): CB 39.838 39.838 40.662 -0.824
RESID 134 (D): H 8.297 8.297 8.127 0.170
RESID 135 (G): N 108.287 108.287 108.261 0.026
RESID 135 (G): C 175.250 175.250 175.373 -0.123
RESID 135 (G): CA 47.097 47.097 45.898 1.199
RESID 135 (G): H 7.623 7.623 8.042 -0.419
RESID 136 (D): N 120.541 120.541 120.497 0.044
RESID 136 (D): HA 4.480 4.480 4.548 -0.068
RESID 136 (D): C 177.584 177.584 177.914 -0.330
RESID 136 (D): CA 53.375 53.375 53.666 -0.291
RESID 136 (D): CB 39.893 39.893 41.098 -1.205
RESID 136 (D): H 8.290 8.290 8.205 0.085
RESID 137 (G): N 112.490 112.490 109.258 3.232
RESID 137 (G): C 172.828 172.828 173.253 -0.425
RESID 137 (G): CA 45.470 45.470 45.152 0.318
RESID 137 (G): H 10.224 10.224 8.280 1.944
RESID 138 (Q): N 115.266 115.266 117.346 -2.080
RESID 138 (Q): HA 4.869 4.869 5.229 -0.360
RESID 138 (Q): C 174.677 174.677 174.636 0.041
RESID 138 (Q): CA 52.786 52.786 54.456 -1.670
RESID 138 (Q): CB 31.743 31.743 34.413 -2.670
RESID 138 (Q): H 7.992 7.992 8.275 -0.283
RESID 139 (V): N 125.667 125.667 121.671 3.996
RESID 139 (V): HA 5.112 5.112 4.485 0.627
RESID 139 (V): C 175.763 175.763 175.158 0.605
RESID 139 (V): CA 61.679 61.679 61.141 0.538
RESID 139 (V): CB 33.532 33.532 32.903 0.630
RESID 139 (V): H 9.227 9.227 8.386 0.841
RESID 140 (N): N 128.431 128.431 125.006 3.425
RESID 140 (N): HA 5.274 5.274 5.396 -0.122
RESID 140 (N): C 175.079 175.079 176.142 -1.063
RESID 140 (N): CA 50.666 50.666 50.739 -0.073
RESID 140 (N): CB 38.227 38.227 41.313 -3.086
RESID 140 (N): H 9.360 9.360 8.271 1.089
RESID 141 (Y): N 119.146 119.146 123.742 -4.596
RESID 141 (Y): HA 3.386 3.386 3.491 -0.105
RESID 141 (Y): C 176.092 176.092 177.201 -1.109
RESID 141 (Y): CA 62.058 62.058 61.771 0.287
RESID 141 (Y): CB 37.359 37.359 38.374 -1.016
RESID 141 (Y): H 8.451 8.451 8.792 -0.341
RESID 142 (E): N 118.431 118.431 117.460 0.971
RESID 142 (E): HA 3.682 3.682 3.868 -0.186
RESID 142 (E): C 180.226 180.226 178.621 1.605
RESID 142 (E): CA 60.083 60.083 59.677 0.406
RESID 142 (E): CB 28.546 28.546 29.181 -0.635
RESID 142 (E): H 8.097 8.097 7.895 0.202
RESID 143 (E): N 120.068 120.068 118.099 1.969
RESID 143 (E): HA 3.990 3.990 4.156 -0.166
RESID 143 (E): C 179.060 179.060 178.622 0.438
RESID 143 (E): CA 58.574 58.574 58.251 0.323
RESID 143 (E): CB 29.182 29.182 29.130 0.052
RESID 143 (E): H 8.667 8.667 7.923 0.745
RESID 144 (F): N 123.392 123.392 123.251 0.141
RESID 144 (F): HA 3.967 3.967 4.367 -0.400
RESID 144 (F): C 176.982 176.982 177.133 -0.151
RESID 144 (F): CA 61.446 61.446 60.336 1.110
RESID 144 (F): CB 39.695 39.695 39.290 0.405
RESID 144 (F): H 8.731 8.731 8.659 0.072
RESID 145 (V): N 119.201 119.201 119.042 0.159
RESID 145 (V): HA 3.193 3.193 3.187 0.006
RESID 145 (V): C 179.228 179.228 177.520 1.708
RESID 145 (V): CA 66.662 66.662 66.322 0.340
RESID 145 (V): CB 31.284 31.284 31.285 -0.001
RESID 145 (V): H 8.671 8.671 7.814 0.857
RESID 146 (Q): N 119.252 119.252 118.654 0.598
RESID 146 (Q): HA 3.916 3.916 3.896 0.020
RESID 146 (Q): C 177.825 177.825 177.774 0.051
RESID 146 (Q): CA 58.567 58.567 58.975 -0.408
RESID 146 (Q): CB 27.820 27.820 28.049 -0.229
RESID 146 (Q): H 7.767 7.767 7.737 0.030
RESID 147 (R): N 118.529 118.529 118.614 -0.085
RESID 147 (R): HA 4.172 4.172 3.971 0.201
RESID 147 (R): C 178.112 178.112 178.333 -0.221
RESID 147 (R): CA 57.509 57.509 59.148 -1.639
RESID 147 (R): CB 30.114 30.114 29.910 0.204
RESID 147 (R): H 7.628 7.628 7.504 0.124
RESID 148 (M): N 115.755 115.755 116.295 -0.540
RESID 148 (M): HA 4.304 4.304 4.239 0.065
RESID 148 (M): C 177.628 177.628 178.911 -1.283
RESID 148 (M): CA 55.489 55.489 56.446 -0.957
RESID 148 (M): CB 31.773 31.773 31.024 0.749
RESID 148 (M): H 8.003 8.003 7.613 0.390
RESID 149 (T): N 110.062 110.062 116.022 -5.960
RESID 149 (T): HA 4.349 4.349 4.026 0.323
RESID 149 (T): C 174.149 174.149 176.009 -1.860
RESID 149 (T): CA 61.775 61.775 66.281 -4.506
RESID 149 (T): CB 69.780 69.780 68.398 1.382
RESID 149 (T): H 7.682 7.682 8.118 -0.436
RESID 150 (A): N 126.503 126.503 122.429 4.074
RESID 150 (A): HA 4.330 4.330 4.170 0.160
RESID 150 (A): CA 52.535 52.535 52.645 -0.111
RESID 150 (A): CB 18.734 18.734 19.112 -0.378
RESID 150 (A): H 7.651 7.651 7.163 0.488
N HA C CA CB H
RESID 3 (M): 2.717 0.304 -1.193 -2.742 0.685 0.479
RESID 4 (A): 3.335 -0.102 -0.179 -0.468 0.908 0.252
RESID 5 (D): -0.546 -0.001 -1.971 -1.059 -1.024 0.702
RESID 6 (Q): 0.149 0.106 -0.134 -1.379 0.347 -0.023
RESID 7 (L): 4.840 -0.170 1.696 1.016 -0.702 0.282
RESID 8 (T): 4.288 -0.250 -0.108 1.018 -0.364 0.821
RESID 9 (E): 0.498 -0.055 0.891 -0.013 -0.409 -0.018
RESID 10 (E): 1.434 -0.059 0.522 0.817 0.179 0.246
RESID 11 (Q): 0.401 -0.368 -0.646 0.110 -0.083 -0.060
RESID 12 (I): -1.369 -0.227 -0.145 0.481 -0.377 0.051
RESID 13 (A): -0.627 0.189 1.167 -0.474 -0.650 0.122
RESID 14 (E): 1.094 0.056 1.253 0.392 -0.341 -0.047
RESID 15 (F): 0.277 0.462 0.666 -2.351 -1.718 0.301
RESID 16 (K): 2.667 -0.060 0.509 -0.230 -0.590 0.616
RESID 17 (E): 0.796 0.001 0.374 0.014 -0.449 -0.194
RESID 18 (A): 0.528 0.046 -0.882 -0.160 -0.829 -0.300
RESID 19 (F): 0.332 -0.521 0.297 1.223 -0.070 0.790
RESID 20 (S): -3.266 -0.193 -1.169 -0.464 -0.711 -0.201
RESID 21 (L): 3.989 -0.383 0.122 -0.032 -0.584 -0.066
RESID 22 (F): -5.125 -0.089 1.214 -1.024 0.610 -0.247
RESID 23 (D): -1.658 -0.201 0.319 -1.696 -1.988 -0.204
RESID 24 (K): -1.022 0.004 0.295 -0.405 0.135 -0.317
RESID 25 (D): -1.708 0.101 0.095 -2.040 -1.244 0.095
RESID 26 (G): 0.732 ----- -0.063 0.861 ----- -0.551
RESID 27 (D): 0.530 -0.115 -0.426 0.003 -0.857 -0.016
RESID 28 (G): 3.740 ----- -0.048 -0.221 ----- 2.475
RESID 29 (T): 1.937 0.103 -0.425 -1.039 0.688 -0.297
RESID 30 (I): -0.780 0.414 -0.327 -0.425 1.785 0.827
RESID 31 (T): -3.346 0.162 0.034 -1.580 2.050 -0.391
RESID 32 (T): -1.033 -0.140 0.566 -0.488 -1.113 0.168
RESID 33 (K): 0.233 0.111 1.271 -0.821 0.175 -0.306
RESID 34 (E): 1.409 -0.085 -0.130 0.120 -0.124 0.132
RESID 35 (L): -0.183 -0.214 -0.213 -0.339 0.611 0.313
RESID 36 (G): 23.227 ----- -0.135 0.782 ----- 0.485
RESID 37 (T): -1.103 -0.163 0.516 -0.092 -0.571 0.409
RESID 38 (V): 0.744 -0.080 1.995 0.322 -0.216 -0.067
RESID 39 (M): 2.753 -0.136 1.352 0.705 -1.469 1.083
RESID 40 (R): -1.381 0.640 3.067 -0.193 -1.159 0.151
RESID 41 (S): 2.974 0.180 -0.004 0.441 0.078 0.231
RESID 42 (L): 0.142 0.071 0.220 -0.272 0.344 0.205
RESID 43 (G): -0.073 ----- -0.463 0.539 ----- 0.172
RESID 44 (Q): -2.286 0.124 -1.028 -0.645 0.383 0.146
RESID 45 (N): -2.594 0.209 ----- 0.424 -0.806 0.230
RESID 46 (P): ----- 0.087 1.500 -0.370 -1.420 -----
RESID 47 (T): 1.108 -0.079 -0.661 0.074 -0.111 0.650
RESID 48 (E): -3.991 0.099 0.439 -0.037 -0.593 -0.255
RESID 49 (A): -1.050 -0.049 0.806 0.010 -0.196 0.005
RESID 50 (E): -1.130 -0.045 1.213 -0.424 -0.297 -0.005
RESID 51 (L): 1.899 -0.003 -0.659 0.501 1.628 0.504
RESID 52 (Q): -1.053 -0.150 0.366 -1.145 -0.367 0.298
RESID 53 (D): -0.493 -0.034 0.237 0.040 -1.035 0.339
RESID 54 (M): 2.456 -0.340 1.219 0.602 0.189 0.177
RESID 55 (I): -3.829 -0.073 0.125 -0.366 -0.812 0.240
RESID 56 (N): 1.083 0.053 0.717 -0.839 -0.662 0.545
RESID 57 (E): -0.291 -0.140 -0.251 0.695 -0.181 -0.123
RESID 58 (V): -4.620 0.342 -0.040 -2.265 0.051 -0.165
RESID 59 (D): -0.341 -0.306 0.434 0.629 -0.271 -0.179
RESID 60 (A): -18.034 0.051 0.250 0.178 -0.200 0.475
RESID 61 (D): -2.876 0.041 0.333 -1.458 -1.629 0.112
RESID 62 (G): -2.360 ----- 0.249 1.283 ----- -0.781
RESID 63 (N): -0.957 -0.146 0.355 -0.395 -2.427 -0.368
RESID 64 (G): 3.331 ----- -0.027 -0.039 ----- 2.251
RESID 65 (T): -4.701 0.132 -0.153 -1.926 -0.905 -0.379
RESID 66 (I): 0.921 0.880 0.866 -1.318 0.066 0.589
RESID 67 (D): 1.871 0.341 -0.741 -0.456 -2.371 0.222
RESID 68 (F): -3.118 -0.114 ----- 0.178 -1.369 -0.082
RESID 69 (P): ----- -0.074 1.520 0.487 -0.703 -----
RESID 70 (E): -0.335 0.063 -0.235 -0.504 0.115 0.228
RESID 71 (F): 1.569 -0.168 0.538 -0.508 0.324 0.624
RESID 72 (L): 1.147 -0.001 0.028 0.528 0.052 0.774
RESID 73 (T): -0.473 -0.206 -0.261 0.243 -0.745 0.333
RESID 74 (M): -0.029 -0.327 0.701 1.204 0.804 -0.091
RESID 75 (M): 0.503 0.044 0.461 -1.513 -0.325 -0.063
RESID 76 (A): 1.763 0.103 1.095 -0.103 -0.423 0.823
RESID 77 (R): -0.160 0.022 0.029 -0.215 -0.339 0.112
RESID 78 (K): 2.011 -0.102 0.343 -0.402 -1.129 0.134
RESID 79 (M): 0.291 -0.164 -0.200 0.224 0.461 -0.021
RESID 80 (K): 1.001 0.206 0.202 -1.511 0.493 0.046
RESID 81 (D): 3.214 0.297 -0.290 -0.232 -0.330 -0.028
RESID 82 (T): 1.372 0.568 -1.343 -2.180 1.530 -0.245
RESID 83 (D): 1.004 0.567 -1.465 -2.211 1.255 0.112
RESID 84 (S): 1.740 0.316 -0.674 -2.368 0.557 0.247
RESID 85 (E): 1.326 0.097 -0.372 -0.478 0.436 -0.240
RESID 86 (E): -0.772 0.063 0.078 0.482 -0.529 0.383
RESID 87 (E): -1.298 0.037 0.832 -0.266 -0.030 0.354
RESID 88 (L): 3.425 0.051 -0.475 0.824 0.196 0.536
RESID 89 (R): -0.872 -0.140 1.020 -0.715 -0.690 -0.236
RESID 90 (E): -0.124 -0.015 -0.218 -0.155 -0.269 -0.082
RESID 91 (A): -1.207 0.117 0.646 -0.546 -0.780 0.222
RESID 92 (F): -0.218 -0.685 -0.632 0.019 -0.219 0.212
RESID 93 (R): -2.727 0.001 -0.478 -0.554 -0.277 0.281
RESID 94 (V): -3.057 -0.114 -0.137 -0.515 0.273 -0.425
RESID 95 (E): 2.606 -0.039 0.363 0.360 -1.048 -0.542
RESID 96 (D): -1.320 -0.400 0.650 -1.261 -2.271 0.212
RESID 97 (K): 1.102 -0.077 0.755 0.127 0.026 -0.535
RESID 98 (D): -0.843 0.099 0.347 -1.507 -0.533 0.104
RESID 99 (G): 0.179 ----- -0.252 0.929 ----- -0.182
RESID 100 (N): 0.653 -0.074 -0.954 -0.862 -0.966 0.142
RESID 101 (G): 5.820 ----- -0.542 -0.355 ----- 1.992
RESID 102 (Y): -1.761 -0.069 -0.062 -0.546 1.201 -0.665
RESID 103 (I): 3.868 0.318 -0.248 1.304 1.449 1.703
RESID 104 (S): 1.014 -0.247 -0.322 -0.664 1.530 -0.022
RESID 105 (A): -2.166 -0.116 0.544 0.250 -0.871 0.187
RESID 106 (A): -2.268 0.033 1.849 0.109 -0.038 0.125
RESID 107 (E): -0.731 0.083 0.182 -0.186 -0.364 -0.050
RESID 108 (L): 2.929 0.155 -0.388 -0.820 -0.129 0.790
RESID 109 (R): -0.206 -0.140 -0.206 0.383 -0.439 0.693
RESID 110 (I): 4.209 -0.229 -0.107 1.231 0.644 -0.233
RESID 111 (V): -0.802 0.219 0.634 -0.621 0.003 0.327
RESID 112 (M): -0.634 0.168 0.202 -0.071 -0.626 -0.081
RESID 113 (T): 2.990 0.173 1.977 -0.670 0.155 0.431
RESID 114 (N): 4.350 -0.075 -0.125 0.769 -1.309 0.966
RESID 115 (R): -1.451 0.072 -0.956 0.148 -0.099 -0.087
RESID 116 (G): 1.147 ----- 0.149 0.012 ----- 0.025
RESID 117 (E): -1.765 -0.176 0.596 0.186 -0.930 0.106
RESID 118 (K): 0.484 -0.111 -0.503 -0.449 -1.231 0.336
RESID 119 (L): -1.547 0.162 1.310 0.499 0.446 -0.369
RESID 120 (T): -2.746 0.164 0.241 -1.272 0.991 0.914
RESID 121 (D): 0.600 0.017 0.299 0.242 -1.230 0.164
RESID 122 (E): -0.654 0.026 0.601 0.683 -0.434 0.283
RESID 123 (E): 2.514 -0.388 1.084 -0.399 1.048 -0.937
RESID 124 (V): 6.217 -0.277 0.109 0.965 -0.597 0.145
RESID 125 (D): -0.978 -0.066 1.346 -0.209 -0.785 0.341
RESID 126 (E): -0.025 0.065 -0.848 -0.501 -0.564 0.052
RESID 127 (M): 1.744 -0.090 0.883 1.629 0.495 0.370
RESID 128 (I): 1.057 -0.149 -0.262 -1.528 -1.483 0.340
RESID 129 (R): 0.368 0.022 1.039 0.763 -0.250 0.550
RESID 130 (E): -1.484 -0.124 -0.548 -0.662 0.057 -0.034
RESID 131 (T): -0.096 -0.088 -0.599 -0.806 -0.767 -0.155
RESID 132 (D): 0.149 -0.302 -1.093 1.116 -2.295 -0.038
RESID 133 (I): 3.604 -0.079 1.159 0.622 -0.133 -0.032
RESID 134 (D): -2.010 -0.012 0.826 -0.690 -0.824 0.170
RESID 135 (G): 0.026 ----- -0.123 1.199 ----- -0.419
RESID 136 (D): 0.044 -0.068 -0.330 -0.291 -1.205 0.085
RESID 137 (G): 3.232 ----- -0.425 0.318 ----- 1.944
RESID 138 (Q): -2.080 -0.360 0.041 -1.670 -2.670 -0.283
RESID 139 (V): 3.996 0.627 0.605 0.538 0.630 0.841
RESID 140 (N): 3.425 -0.122 -1.063 -0.073 -3.086 1.089
RESID 141 (Y): -4.596 -0.105 -1.109 0.287 -1.016 -0.341
RESID 142 (E): 0.971 -0.186 1.605 0.406 -0.635 0.202
RESID 143 (E): 1.969 -0.166 0.438 0.323 0.052 0.745
RESID 144 (F): 0.141 -0.400 -0.151 1.110 0.405 0.072
RESID 145 (V): 0.159 0.006 1.708 0.340 -0.001 0.857
RESID 146 (Q): 0.598 0.020 0.051 -0.408 -0.229 0.030
RESID 147 (R): -0.085 0.201 -0.221 -1.639 0.204 0.124
RESID 148 (M): -0.540 0.065 -1.283 -0.957 0.749 0.390
RESID 149 (T): -5.960 0.323 -1.860 -4.506 1.382 -0.436
RESID 150 (A): 4.074 0.160 ----- -0.111 -0.378 0.488
DATA CS_STAT_INFO N RMS: 3.306 ppm Count: 146 Average Difference: -0.274 +/- 3.306 ppm
DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 160 Average Difference: -0.033 +/- 0.251 ppm
DATA CS_STAT_INFO C RMS: 0.815 ppm Count: 146 Average Difference: -0.159 +/- 0.802 ppm
DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 149 Average Difference: 0.244 +/- 0.931 ppm
DATA CS_STAT_INFO CB RMS: 0.949 ppm Count: 138 Average Difference: 0.282 +/- 0.909 ppm
DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 147 Average Difference: -0.204 +/- 0.517 ppm
############################################################################
For conformer 13:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.421 4.421 4.937 -0.516
RESID 2 (L): C 177.129 177.129 177.166 -0.037
RESID 2 (L): CA 55.122 55.122 55.335 -0.213
RESID 2 (L): CB 42.453 42.453 42.088 0.365
RESID 2 (L): H 8.641 8.641 8.281 0.360
RESID 3 (M): N 120.143 120.143 118.831 1.312
RESID 3 (M): HA 4.451 4.451 4.285 0.166
RESID 3 (M): C 176.835 176.835 177.166 -0.331
RESID 3 (M): CA 55.160 55.160 57.987 -2.828
RESID 3 (M): CB 32.584 32.584 31.832 0.752
RESID 3 (M): H 8.396 8.396 8.149 0.247
RESID 4 (A): N 123.344 123.344 119.142 4.202
RESID 4 (A): HA 4.060 4.060 4.433 -0.373
RESID 4 (A): C 177.922 177.922 177.731 0.191
RESID 4 (A): CA 53.550 53.550 53.048 0.502
RESID 4 (A): CB 18.556 18.556 19.120 -0.565
RESID 4 (A): H 8.396 8.396 7.991 0.405
RESID 5 (D): N 116.052 116.052 117.493 -1.441
RESID 5 (D): HA 4.509 4.509 4.458 0.051
RESID 5 (D): C 176.366 176.366 177.626 -1.260
RESID 5 (D): CA 54.623 54.623 55.600 -0.977
RESID 5 (D): CB 40.263 40.263 41.146 -0.883
RESID 5 (D): H 8.114 8.114 7.604 0.510
RESID 6 (Q): N 117.717 117.717 119.941 -2.224
RESID 6 (Q): HA 4.377 4.377 4.282 0.095
RESID 6 (Q): C 175.842 175.842 175.130 0.712
RESID 6 (Q): CA 55.311 55.311 54.871 0.440
RESID 6 (Q): CB 29.590 29.590 26.609 2.981
RESID 6 (Q): H 7.935 7.935 7.858 0.077
RESID 7 (L): N 121.086 121.086 118.379 2.707
RESID 7 (L): HA 4.676 4.676 4.699 -0.023
RESID 7 (L): C 177.496 177.496 176.893 0.603
RESID 7 (L): CA 54.065 54.065 53.705 0.360
RESID 7 (L): CB 43.268 43.268 43.715 -0.447
RESID 7 (L): H 7.713 7.713 7.391 0.322
RESID 8 (T): N 112.688 112.688 114.434 -1.746
RESID 8 (T): HA 4.475 4.475 4.306 0.169
RESID 8 (T): C 175.511 175.511 175.433 0.078
RESID 8 (T): CA 60.256 60.256 61.083 -0.827
RESID 8 (T): CB 71.019 71.019 70.100 0.919
RESID 8 (T): H 8.800 8.800 8.292 0.508
RESID 9 (E): N 120.380 120.380 119.476 0.904
RESID 9 (E): HA 3.980 3.980 4.066 -0.086
RESID 9 (E): C 179.492 179.492 178.572 0.920
RESID 9 (E): CA 59.926 59.926 59.172 0.754
RESID 9 (E): CB 28.925 28.925 29.472 -0.547
RESID 9 (E): H 9.040 9.040 8.850 0.190
RESID 10 (E): N 119.361 119.361 119.673 -0.312
RESID 10 (E): HA 4.074 4.074 4.055 0.019
RESID 10 (E): C 179.185 179.185 178.902 0.283
RESID 10 (E): CA 59.767 59.767 59.017 0.750
RESID 10 (E): CB 28.796 28.796 29.377 -0.581
RESID 10 (E): H 8.729 8.729 7.928 0.801
RESID 11 (Q): N 120.302 120.302 116.844 3.458
RESID 11 (Q): HA 3.868 3.868 4.545 -0.677
RESID 11 (Q): C 178.318 178.318 178.669 -0.351
RESID 11 (Q): CA 58.384 58.384 57.656 0.728
RESID 11 (Q): CB 28.885 28.885 29.738 -0.852
RESID 11 (Q): H 7.747 7.747 7.655 0.092
RESID 12 (I): N 119.533 119.533 120.675 -1.142
RESID 12 (I): HA 3.718 3.718 3.866 -0.148
RESID 12 (I): C 177.731 177.731 177.900 -0.169
RESID 12 (I): CA 65.959 65.959 64.412 1.547
RESID 12 (I): CB 37.511 37.511 37.012 0.499
RESID 12 (I): H 8.456 8.456 8.253 0.203
RESID 13 (A): N 121.161 121.161 122.097 -0.936
RESID 13 (A): HA 4.139 4.139 3.982 0.157
RESID 13 (A): C 181.019 181.019 179.730 1.289
RESID 13 (A): CA 55.123 55.123 55.472 -0.349
RESID 13 (A): CB 17.504 17.504 18.015 -0.510
RESID 13 (A): H 8.018 8.018 7.958 0.060
RESID 14 (E): N 119.619 119.619 119.026 0.593
RESID 14 (E): HA 4.164 4.164 4.150 0.014
RESID 14 (E): C 180.534 180.534 179.260 1.274
RESID 14 (E): CA 59.124 59.124 58.875 0.249
RESID 14 (E): CB 28.853 28.853 29.544 -0.691
RESID 14 (E): H 7.792 7.792 7.879 -0.087
RESID 15 (F): N 120.089 120.089 119.932 0.157
RESID 15 (F): HA 5.064 5.064 4.541 0.523
RESID 15 (F): C 178.700 178.700 178.455 0.245
RESID 15 (F): CA 58.857 58.857 62.248 -3.391
RESID 15 (F): CB 37.476 37.476 38.836 -1.360
RESID 15 (F): H 8.587 8.587 7.848 0.739
RESID 16 (K): N 123.715 123.715 119.466 4.249
RESID 16 (K): HA 4.045 4.045 4.140 -0.095
RESID 16 (K): C 179.327 179.327 179.391 -0.064
RESID 16 (K): CA 59.870 59.870 60.181 -0.311
RESID 16 (K): CB 31.573 31.573 31.963 -0.390
RESID 16 (K): H 9.256 9.256 9.070 0.186
RESID 17 (E): N 120.262 120.262 118.868 1.394
RESID 17 (E): HA 4.156 4.156 4.120 0.036
RESID 17 (E): C 179.456 179.456 179.106 0.350
RESID 17 (E): CA 59.007 59.007 59.199 -0.192
RESID 17 (E): CB 28.809 28.809 29.314 -0.505
RESID 17 (E): H 7.774 7.774 7.719 0.055
RESID 18 (A): N 122.590 122.590 122.091 0.499
RESID 18 (A): HA 4.315 4.315 4.208 0.107
RESID 18 (A): C 179.060 179.060 179.872 -0.812
RESID 18 (A): CA 54.829 54.829 55.119 -0.290
RESID 18 (A): CB 17.798 17.798 18.577 -0.779
RESID 18 (A): H 8.001 8.001 8.074 -0.073
RESID 19 (F): N 119.363 119.363 118.829 0.534
RESID 19 (F): HA 3.234 3.234 3.635 -0.401
RESID 19 (F): C 177.290 177.290 177.376 -0.086
RESID 19 (F): CA 61.757 61.757 61.181 0.576
RESID 19 (F): CB 39.138 39.138 38.977 0.161
RESID 19 (F): H 8.859 8.859 8.682 0.177
RESID 20 (S): N 112.556 112.556 114.171 -1.615
RESID 20 (S): HA 4.142 4.142 4.215 -0.073
RESID 20 (S): C 174.955 174.955 175.363 -0.408
RESID 20 (S): CA 61.007 61.007 62.164 -1.157
RESID 20 (S): CB 62.960 62.960 63.133 -0.173
RESID 20 (S): H 7.934 7.934 8.042 -0.108
RESID 21 (L): N 120.816 120.816 119.663 1.153
RESID 21 (L): HA 4.016 4.016 4.016 -0.000
RESID 21 (L): C 178.010 178.010 178.208 -0.198
RESID 21 (L): CA 56.795 56.795 56.721 0.074
RESID 21 (L): CB 41.132 41.132 41.397 -0.265
RESID 21 (L): H 7.434 7.434 7.335 0.099
RESID 22 (F): N 115.049 115.049 114.301 0.748
RESID 22 (F): HA 4.244 4.244 4.226 0.018
RESID 22 (F): C 176.762 176.762 177.408 -0.646
RESID 22 (F): CA 59.020 59.020 60.306 -1.286
RESID 22 (F): CB 40.730 40.730 39.327 1.403
RESID 22 (F): H 7.326 7.326 7.667 -0.341
RESID 23 (D): N 117.496 117.496 118.655 -1.159
RESID 23 (D): HA 4.551 4.551 4.917 -0.366
RESID 23 (D): C 177.167 177.167 176.852 0.315
RESID 23 (D): CA 52.041 52.041 52.706 -0.665
RESID 23 (D): CB 38.598 38.598 39.506 -0.908
RESID 23 (D): H 7.851 7.851 8.071 -0.220
RESID 24 (K): N 124.470 124.470 123.903 0.567
RESID 24 (K): HA 3.984 3.984 3.910 0.074
RESID 24 (K): C 178.127 178.127 177.782 0.345
RESID 24 (K): CA 58.158 58.158 59.075 -0.917
RESID 24 (K): CB 32.383 32.383 32.441 -0.058
RESID 24 (K): H 7.687 7.687 7.707 -0.020
RESID 25 (D): N 113.822 113.822 114.812 -0.990
RESID 25 (D): HA 4.606 4.606 4.468 0.138
RESID 25 (D): C 177.687 177.687 177.438 0.249
RESID 25 (D): CA 52.459 52.459 54.032 -1.573
RESID 25 (D): CB 39.191 39.191 40.144 -0.953
RESID 25 (D): H 8.067 8.067 7.876 0.191
RESID 26 (G): N 109.208 109.208 109.047 0.161
RESID 26 (G): C 175.132 175.132 175.121 0.011
RESID 26 (G): CA 46.874 46.874 46.065 0.810
RESID 26 (G): H 7.698 7.698 7.639 0.059
RESID 27 (D): N 120.603 120.603 120.045 0.558
RESID 27 (D): HA 4.523 4.523 4.656 -0.133
RESID 27 (D): C 177.452 177.452 177.804 -0.352
RESID 27 (D): CA 53.493 53.493 53.361 0.132
RESID 27 (D): CB 40.248 40.248 41.376 -1.128
RESID 27 (D): H 8.397 8.397 8.420 -0.023
RESID 28 (G): N 113.187 113.187 109.708 3.479
RESID 28 (G): C 173.679 173.679 173.788 -0.109
RESID 28 (G): CA 45.181 45.181 45.472 -0.291
RESID 28 (G): H 10.648 10.648 8.520 2.128
RESID 29 (T): N 112.865 112.865 111.126 1.739
RESID 29 (T): HA 5.310 5.310 5.430 -0.120
RESID 29 (T): C 172.872 172.872 173.404 -0.532
RESID 29 (T): CA 59.764 59.764 60.877 -1.113
RESID 29 (T): CB 72.319 72.319 71.647 0.672
RESID 29 (T): H 8.144 8.144 8.480 -0.336
RESID 30 (I): N 127.035 127.035 126.969 0.066
RESID 30 (I): HA 4.980 4.980 4.500 0.480
RESID 30 (I): C 176.072 176.072 176.060 0.012
RESID 30 (I): CA 60.144 60.144 60.394 -0.250
RESID 30 (I): CB 39.302 39.302 37.671 1.631
RESID 30 (I): H 9.821 9.821 8.890 0.931
RESID 31 (T): N 116.509 116.509 123.933 -7.424
RESID 31 (T): HA 4.800 4.800 4.498 0.302
RESID 31 (T): C 176.542 176.542 176.548 -0.006
RESID 31 (T): CA 59.396 59.396 62.640 -3.244
RESID 31 (T): CB 72.162 72.162 69.986 2.176
RESID 31 (T): H 8.469 8.469 8.828 -0.359
RESID 32 (T): N 112.790 112.790 116.214 -3.424
RESID 32 (T): HA 3.803 3.803 3.807 -0.004
RESID 32 (T): C 177.188 177.188 176.314 0.874
RESID 32 (T): CA 66.253 66.253 67.165 -0.912
RESID 32 (T): CB 67.459 67.459 68.700 -1.240
RESID 32 (T): H 9.128 9.128 8.939 0.189
RESID 33 (K): N 120.844 120.844 122.287 -1.443
RESID 33 (K): HA 4.148 4.148 4.121 0.027
RESID 33 (K): C 179.880 179.880 178.746 1.134
RESID 33 (K): CA 58.939 58.939 59.373 -0.434
RESID 33 (K): CB 32.235 32.235 31.719 0.516
RESID 33 (K): H 7.695 7.695 8.364 -0.669
RESID 34 (E): N 121.463 121.463 120.798 0.665
RESID 34 (E): HA 4.068 4.068 4.069 -0.001
RESID 34 (E): C 179.140 179.140 179.073 0.067
RESID 34 (E): CA 59.139 59.139 59.190 -0.051
RESID 34 (E): CB 29.545 29.545 29.333 0.212
RESID 34 (E): H 7.687 7.687 7.532 0.155
RESID 35 (L): N 120.583 120.583 120.715 -0.132
RESID 35 (L): HA 4.123 4.123 4.019 0.104
RESID 35 (L): C 178.934 178.934 179.108 -0.174
RESID 35 (L): CA 57.827 57.827 58.014 -0.187
RESID 35 (L): CB 42.380 42.380 41.695 0.685
RESID 35 (L): H 8.745 8.745 8.112 0.633
RESID 36 (G): N 128.127 128.127 105.257 22.870
RESID 36 (G): C 175.177 175.177 176.384 -1.207
RESID 36 (G): CA 48.003 48.003 47.456 0.547
RESID 36 (G): H 8.670 8.670 8.353 0.317
RESID 37 (T): N 117.925 117.925 118.415 -0.490
RESID 37 (T): HA 3.938 3.938 4.130 -0.192
RESID 37 (T): C 177.137 177.137 176.216 0.921
RESID 37 (T): CA 66.648 66.648 66.510 0.138
RESID 37 (T): CB 68.383 68.383 68.851 -0.468
RESID 37 (T): H 7.930 7.930 7.919 0.011
RESID 38 (V): N 122.046 122.046 121.823 0.223
RESID 38 (V): HA 3.523 3.523 3.709 -0.186
RESID 38 (V): C 179.243 179.243 178.070 1.173
RESID 38 (V): CA 65.962 65.962 66.787 -0.825
RESID 38 (V): CB 31.070 31.070 31.543 -0.473
RESID 38 (V): H 7.643 7.643 7.600 0.043
RESID 39 (M): N 118.442 118.442 116.796 1.646
RESID 39 (M): HA 4.133 4.133 4.212 -0.079
RESID 39 (M): C 179.125 179.125 177.919 1.206
RESID 39 (M): CA 58.886 58.886 58.826 0.060
RESID 39 (M): CB 31.211 31.211 32.109 -0.898
RESID 39 (M): H 8.497 8.497 8.112 0.385
RESID 40 (R): N 118.929 118.929 120.544 -1.615
RESID 40 (R): HA 4.833 4.833 4.395 0.438
RESID 40 (R): C 181.224 181.224 178.873 2.351
RESID 40 (R): CA 58.886 58.886 59.222 -0.336
RESID 40 (R): CB 28.835 28.835 30.080 -1.245
RESID 40 (R): H 8.536 8.536 7.887 0.649
RESID 41 (S): N 118.832 118.832 116.678 2.154
RESID 41 (S): HA 4.425 4.425 4.298 0.127
RESID 41 (S): C 174.839 174.839 175.275 -0.436
RESID 41 (S): CA 61.249 61.249 61.135 0.114
RESID 41 (S): CB 62.464 62.464 62.918 -0.454
RESID 41 (S): H 7.925 7.925 7.625 0.300
RESID 42 (L): N 120.676 120.676 119.850 0.826
RESID 42 (L): HA 4.517 4.517 4.437 0.080
RESID 42 (L): C 177.540 177.540 177.268 0.272
RESID 42 (L): CA 54.232 54.232 54.749 -0.517
RESID 42 (L): CB 41.670 41.670 41.648 0.022
RESID 42 (L): H 7.395 7.395 7.448 -0.053
RESID 43 (G): N 106.840 106.840 106.349 0.491
RESID 43 (G): C 174.384 174.384 174.792 -0.408
RESID 43 (G): CA 45.308 45.308 44.582 0.726
RESID 43 (G): H 7.885 7.885 7.526 0.359
RESID 44 (Q): N 118.414 118.414 120.762 -2.348
RESID 44 (Q): HA 4.502 4.502 4.434 0.068
RESID 44 (Q): C 174.134 174.134 175.042 -0.908
RESID 44 (Q): CA 54.184 54.184 54.891 -0.707
RESID 44 (Q): CB 30.274 30.274 29.919 0.355
RESID 44 (Q): H 7.805 7.805 8.076 -0.271
RESID 45 (N): N 116.265 116.265 119.469 -3.204
RESID 45 (N): HA 5.201 5.201 5.030 0.171
RESID 45 (N): CA 50.957 50.957 50.348 0.609
RESID 45 (N): CB 38.909 38.909 39.461 -0.552
RESID 45 (N): H 8.733 8.733 8.606 0.127
RESID 46 (P): HA 4.787 4.787 4.661 0.126
RESID 46 (P): C 177.745 177.745 176.285 1.460
RESID 46 (P): CA 62.105 62.105 62.453 -0.348
RESID 46 (P): CB 31.703 31.703 33.052 -1.349
RESID 47 (T): N 112.958 112.958 114.154 -1.196
RESID 47 (T): HA 4.451 4.451 4.476 -0.025
RESID 47 (T): C 175.159 175.159 175.728 -0.569
RESID 47 (T): CA 60.078 60.078 59.998 0.080
RESID 47 (T): CB 71.001 71.001 70.121 0.880
RESID 47 (T): H 8.767 8.767 8.103 0.664
RESID 48 (E): N 120.607 120.607 126.732 -6.125
RESID 48 (E): HA 4.006 4.006 4.030 -0.024
RESID 48 (E): C 178.949 178.949 177.497 1.452
RESID 48 (E): CA 59.741 59.741 58.824 0.917
RESID 48 (E): CB 28.692 28.692 29.033 -0.341
RESID 48 (E): H 8.824 8.824 9.055 -0.231
RESID 49 (A): N 120.678 120.678 122.261 -1.583
RESID 49 (A): HA 4.119 4.119 4.072 0.047
RESID 49 (A): C 180.226 180.226 179.392 0.834
RESID 49 (A): CA 54.716 54.716 54.716 -0.000
RESID 49 (A): CB 17.873 17.873 18.156 -0.283
RESID 49 (A): H 8.279 8.279 7.664 0.615
RESID 50 (E): N 118.703 118.703 119.755 -1.052
RESID 50 (E): HA 4.052 4.052 4.100 -0.048
RESID 50 (E): C 180.182 180.182 178.885 1.297
RESID 50 (E): CA 58.857 58.857 59.253 -0.396
RESID 50 (E): CB 29.368 29.368 29.686 -0.318
RESID 50 (E): H 7.712 7.712 7.652 0.060
RESID 51 (L): N 120.420 120.420 118.049 2.371
RESID 51 (L): HA 4.094 4.094 4.111 -0.017
RESID 51 (L): C 178.494 178.494 179.328 -0.834
RESID 51 (L): CA 57.679 57.679 56.661 1.018
RESID 51 (L): CB 42.056 42.056 40.467 1.589
RESID 51 (L): H 8.192 8.192 7.504 0.688
RESID 52 (Q): N 118.200 118.200 118.714 -0.514
RESID 52 (Q): HA 3.838 3.838 3.986 -0.148
RESID 52 (Q): C 178.518 178.518 177.592 0.926
RESID 52 (Q): CA 58.197 58.197 58.652 -0.455
RESID 52 (Q): CB 27.904 27.904 28.041 -0.137
RESID 52 (Q): H 8.212 8.212 8.277 -0.065
RESID 53 (D): N 119.922 119.922 120.137 -0.215
RESID 53 (D): HA 4.430 4.430 4.456 -0.026
RESID 53 (D): C 178.635 178.635 178.254 0.381
RESID 53 (D): CA 57.262 57.262 57.244 0.018
RESID 53 (D): CB 39.962 39.962 40.705 -0.743
RESID 53 (D): H 8.108 8.108 7.512 0.596
RESID 54 (M): N 119.290 119.290 117.064 2.226
RESID 54 (M): HA 4.044 4.044 4.145 -0.101
RESID 54 (M): C 178.876 178.876 177.693 1.183
RESID 54 (M): CA 59.108 59.108 58.790 0.318
RESID 54 (M): CB 32.930 32.930 32.584 0.346
RESID 54 (M): H 7.865 7.865 7.621 0.244
RESID 55 (I): N 118.056 118.056 117.825 0.231
RESID 55 (I): HA 3.515 3.515 3.730 -0.215
RESID 55 (I): C 177.760 177.760 177.568 0.192
RESID 55 (I): CA 64.480 64.480 63.762 0.718
RESID 55 (I): CB 36.980 36.980 38.510 -1.530
RESID 55 (I): H 7.710 7.710 7.324 0.386
RESID 56 (N): N 117.688 117.688 118.733 -1.045
RESID 56 (N): HA 4.392 4.392 4.448 -0.056
RESID 56 (N): C 177.393 177.393 177.475 -0.082
RESID 56 (N): CA 55.586 55.586 56.535 -0.950
RESID 56 (N): CB 37.655 37.655 38.537 -0.882
RESID 56 (N): H 8.606 8.606 8.348 0.258
RESID 57 (E): N 116.316 116.316 118.139 -1.823
RESID 57 (E): HA 4.043 4.043 4.222 -0.179
RESID 57 (E): C 177.569 177.569 177.788 -0.219
RESID 57 (E): CA 58.632 58.632 58.656 -0.023
RESID 57 (E): CB 30.099 30.099 29.792 0.307
RESID 57 (E): H 7.580 7.580 7.910 -0.330
RESID 58 (V): N 108.390 108.390 118.123 -9.733
RESID 58 (V): HA 4.482 4.482 3.995 0.487
RESID 58 (V): C 175.749 175.749 175.827 -0.078
RESID 58 (V): CA 60.417 60.417 63.386 -2.969
RESID 58 (V): CB 32.366 32.366 32.540 -0.174
RESID 58 (V): H 7.219 7.219 7.201 0.018
RESID 59 (D): N 121.728 121.728 120.585 1.143
RESID 59 (D): HA 4.642 4.642 4.773 -0.131
RESID 59 (D): C 176.219 176.219 175.976 0.243
RESID 59 (D): CA 53.468 53.468 54.714 -1.246
RESID 59 (D): CB 39.865 39.865 41.028 -1.163
RESID 59 (D): H 7.674 7.674 7.978 -0.304
RESID 60 (A): N 109.214 109.214 129.786 -20.572
RESID 60 (A): HA 4.216 4.216 4.085 0.131
RESID 60 (A): C 178.626 178.626 178.528 0.098
RESID 60 (A): CA 53.985 53.985 54.377 -0.392
RESID 60 (A): CB 19.146 19.146 19.416 -0.270
RESID 60 (A): H 8.481 8.481 8.311 0.170
RESID 61 (D): N 113.667 113.667 117.429 -3.762
RESID 61 (D): HA 4.623 4.623 4.489 0.134
RESID 61 (D): C 177.848 177.848 177.913 -0.065
RESID 61 (D): CA 52.411 52.411 54.283 -1.872
RESID 61 (D): CB 39.551 39.551 41.179 -1.628
RESID 61 (D): H 8.158 8.158 7.990 0.168
RESID 62 (G): N 108.314 108.314 109.241 -0.927
RESID 62 (G): C 174.933 174.933 175.141 -0.208
RESID 62 (G): CA 46.942 46.942 45.409 1.533
RESID 62 (G): H 7.585 7.585 8.339 -0.754
RESID 63 (N): N 118.384 118.384 118.292 0.092
RESID 63 (N): HA 4.657 4.657 4.718 -0.061
RESID 63 (N): C 176.835 176.835 176.538 0.297
RESID 63 (N): CA 52.223 52.223 52.513 -0.290
RESID 63 (N): CB 37.366 37.366 39.133 -1.767
RESID 63 (N): H 8.086 8.086 8.643 -0.557
RESID 64 (G): N 113.412 113.412 109.803 3.609
RESID 64 (G): C 173.254 173.254 173.548 -0.294
RESID 64 (G): CA 45.397 45.397 45.322 0.075
RESID 64 (G): H 10.618 10.618 8.139 2.479
RESID 65 (T): N 108.877 108.877 113.380 -4.503
RESID 65 (T): HA 4.766 4.766 4.633 0.133
RESID 65 (T): C 173.195 173.195 173.277 -0.082
RESID 65 (T): CA 59.301 59.301 61.169 -1.867
RESID 65 (T): CB 71.695 71.695 72.762 -1.067
RESID 65 (T): H 7.684 7.684 8.019 -0.335
RESID 66 (I): N 123.673 123.673 124.350 -0.677
RESID 66 (I): HA 5.190 5.190 4.422 0.768
RESID 66 (I): C 175.529 175.529 175.354 0.175
RESID 66 (I): CA 59.684 59.684 61.255 -1.571
RESID 66 (I): CB 39.417 39.417 38.722 0.695
RESID 66 (I): H 8.912 8.912 8.305 0.607
RESID 67 (D): N 128.135 128.135 127.868 0.267
RESID 67 (D): HA 5.384 5.384 5.118 0.266
RESID 67 (D): C 176.322 176.322 176.817 -0.495
RESID 67 (D): CA 51.843 51.843 53.871 -2.028
RESID 67 (D): CB 41.787 41.787 42.541 -0.754
RESID 67 (D): H 8.824 8.824 8.673 0.151
RESID 68 (F): N 118.627 118.627 123.360 -4.733
RESID 68 (F): HA 4.024 4.024 4.079 -0.055
RESID 68 (F): CA 63.170 63.170 63.234 -0.064
RESID 68 (F): CB 35.601 35.601 37.164 -1.563
RESID 68 (F): H 8.943 8.943 9.170 -0.227
RESID 69 (P): HA 3.876 3.876 4.098 -0.222
RESID 69 (P): C 180.037 180.037 178.658 1.379
RESID 69 (P): CA 66.392 66.392 65.675 0.717
RESID 69 (P): CB 30.374 30.374 31.059 -0.685
RESID 70 (E): N 117.615 117.615 118.332 -0.717
RESID 70 (E): HA 4.108 4.108 4.108 -0.000
RESID 70 (E): C 178.773 178.773 178.686 0.087
RESID 70 (E): CA 58.566 58.566 58.553 0.013
RESID 70 (E): CB 29.026 29.026 29.265 -0.239
RESID 70 (E): H 7.969 7.969 7.767 0.202
RESID 71 (F): N 123.460 123.460 121.945 1.515
RESID 71 (F): HA 3.974 3.974 4.130 -0.156
RESID 71 (F): C 177.041 177.041 176.597 0.444
RESID 71 (F): CA 61.027 61.027 61.226 -0.199
RESID 71 (F): CB 39.707 39.707 39.162 0.545
RESID 71 (F): H 8.861 8.861 8.197 0.664
RESID 72 (L): N 118.749 118.749 119.574 -0.825
RESID 72 (L): HA 3.368 3.368 3.770 -0.402
RESID 72 (L): C 178.949 178.949 178.926 0.023
RESID 72 (L): CA 57.596 57.596 58.194 -0.598
RESID 72 (L): CB 40.742 40.742 40.781 -0.038
RESID 72 (L): H 8.411 8.411 7.483 0.928
RESID 73 (T): N 115.213 115.213 113.359 1.854
RESID 73 (T): HA 3.753 3.753 3.947 -0.194
RESID 73 (T): C 175.955 175.955 176.355 -0.400
RESID 73 (T): CA 66.313 66.313 65.465 0.848
RESID 73 (T): CB 68.075 68.075 68.564 -0.489
RESID 73 (T): H 7.522 7.522 7.593 -0.071
RESID 74 (M): N 121.455 121.455 122.209 -0.754
RESID 74 (M): HA 3.773 3.773 4.181 -0.408
RESID 74 (M): C 178.098 178.098 178.106 -0.008
RESID 74 (M): CA 58.603 58.603 58.074 0.529
RESID 74 (M): CB 32.905 32.905 32.244 0.661
RESID 74 (M): H 7.783 7.783 7.771 0.012
RESID 75 (M): N 116.557 116.557 114.964 1.593
RESID 75 (M): HA 3.998 3.998 4.005 -0.007
RESID 75 (M): C 178.700 178.700 178.322 0.378
RESID 75 (M): CA 55.472 55.472 58.493 -3.021
RESID 75 (M): CB 30.693 30.693 31.743 -1.050
RESID 75 (M): H 8.077 8.077 7.956 0.121
RESID 76 (A): N 122.410 122.410 122.843 -0.433
RESID 76 (A): HA 4.089 4.089 4.020 0.069
RESID 76 (A): C 179.683 179.683 178.988 0.695
RESID 76 (A): CA 54.376 54.376 54.598 -0.222
RESID 76 (A): CB 17.779 17.779 17.963 -0.184
RESID 76 (A): H 8.303 8.303 7.822 0.481
RESID 77 (R): N 116.451 116.451 116.299 0.152
RESID 77 (R): HA 4.102 4.102 4.047 0.055
RESID 77 (R): C 177.701 177.701 177.581 0.120
RESID 77 (R): CA 58.042 58.042 58.569 -0.527
RESID 77 (R): CB 30.008 30.008 30.116 -0.109
RESID 77 (R): H 7.622 7.622 7.757 -0.135
RESID 78 (K): N 118.021 118.021 116.539 1.482
RESID 78 (K): HA 4.239 4.239 4.344 -0.105
RESID 78 (K): C 177.525 177.525 177.739 -0.214
RESID 78 (K): CA 56.721 56.721 57.728 -1.007
RESID 78 (K): CB 32.213 32.213 32.834 -0.621
RESID 78 (K): H 7.577 7.577 7.505 0.072
RESID 79 (M): N 118.929 118.929 117.342 1.587
RESID 79 (M): HA 4.351 4.351 4.395 -0.044
RESID 79 (M): C 176.322 176.322 177.548 -1.226
RESID 79 (M): CA 56.345 56.345 55.840 0.505
RESID 79 (M): CB 32.946 32.946 31.156 1.790
RESID 79 (M): H 7.772 7.772 7.297 0.475
RESID 80 (K): N 120.686 120.686 120.745 -0.059
RESID 80 (K): HA 4.327 4.327 4.160 0.167
RESID 80 (K): C 176.395 176.395 176.926 -0.531
RESID 80 (K): CA 56.144 56.144 57.825 -1.681
RESID 80 (K): CB 32.808 32.808 32.922 -0.114
RESID 80 (K): H 7.955 7.955 8.082 -0.127
RESID 81 (D): N 121.721 121.721 119.675 2.046
RESID 81 (D): HA 4.689 4.689 4.650 0.039
RESID 81 (D): C 176.644 176.644 176.548 0.096
RESID 81 (D): CA 54.286 54.286 55.403 -1.117
RESID 81 (D): CB 40.793 40.793 41.788 -0.995
RESID 81 (D): H 8.341 8.341 7.684 0.657
RESID 82 (T): N 114.594 114.594 109.791 4.803
RESID 82 (T): HA 4.323 4.323 3.981 0.342
RESID 82 (T): C 174.584 174.584 174.751 -0.167
RESID 82 (T): CA 61.955 61.955 63.763 -1.808
RESID 82 (T): CB 69.586 69.586 67.880 1.706
RESID 82 (T): H 8.123 8.123 8.811 -0.688
RESID 83 (D): N 123.126 123.126 119.909 3.217
RESID 83 (D): HA 4.699 4.699 4.815 -0.116
RESID 83 (D): C 176.674 176.674 177.234 -0.560
RESID 83 (D): CA 54.491 54.491 53.955 0.536
RESID 83 (D): CB 41.040 41.040 41.328 -0.288
RESID 83 (D): H 8.439 8.439 8.343 0.096
RESID 84 (S): N 116.982 116.982 115.740 1.242
RESID 84 (S): HA 4.458 4.458 4.075 0.383
RESID 84 (S): C 175.393 175.393 175.786 -0.393
RESID 84 (S): CA 58.943 58.943 61.475 -2.532
RESID 84 (S): CB 63.550 63.550 62.910 0.640
RESID 84 (S): H 8.418 8.418 8.516 -0.098
RESID 85 (E): N 122.632 122.632 121.504 1.128
RESID 85 (E): HA 4.211 4.211 3.986 0.225
RESID 85 (E): C 177.716 177.716 178.545 -0.829
RESID 85 (E): CA 58.539 58.539 58.824 -0.284
RESID 85 (E): CB 29.227 29.227 28.919 0.307
RESID 85 (E): H 8.504 8.504 8.484 0.020
RESID 86 (E): N 119.077 119.077 120.416 -1.339
RESID 86 (E): HA 4.061 4.061 4.047 0.014
RESID 86 (E): C 178.885 178.885 178.489 0.396
RESID 86 (E): CA 59.365 59.365 58.992 0.373
RESID 86 (E): CB 29.065 29.065 29.636 -0.571
RESID 86 (E): H 8.333 8.333 8.092 0.241
RESID 87 (E): N 119.138 119.138 120.449 -1.311
RESID 87 (E): HA 4.146 4.146 4.155 -0.009
RESID 87 (E): C 179.823 179.823 179.262 0.561
RESID 87 (E): CA 58.910 58.910 59.074 -0.164
RESID 87 (E): CB 29.266 29.266 29.632 -0.366
RESID 87 (E): H 8.130 8.130 7.634 0.496
RESID 88 (L): N 122.103 122.103 119.365 2.738
RESID 88 (L): HA 4.391 4.391 4.229 0.162
RESID 88 (L): C 178.905 178.905 179.264 -0.359
RESID 88 (L): CA 57.716 57.716 57.975 -0.259
RESID 88 (L): CB 41.861 41.861 41.880 -0.019
RESID 88 (L): H 8.152 8.152 8.356 -0.204
RESID 89 (R): N 120.092 120.092 119.529 0.563
RESID 89 (R): HA 4.050 4.050 4.243 -0.193
RESID 89 (R): C 179.507 179.507 178.926 0.581
RESID 89 (R): CA 59.411 59.411 59.917 -0.506
RESID 89 (R): CB 29.460 29.460 29.890 -0.430
RESID 89 (R): H 8.499 8.499 7.967 0.532
RESID 90 (E): N 119.315 119.315 119.791 -0.476
RESID 90 (E): HA 4.167 4.167 4.146 0.021
RESID 90 (E): C 178.068 178.068 178.135 -0.067
RESID 90 (E): CA 58.590 58.590 58.833 -0.243
RESID 90 (E): CB 28.929 28.929 29.148 -0.218
RESID 90 (E): H 8.040 8.040 7.960 0.080
RESID 91 (A): N 121.794 121.794 122.355 -0.561
RESID 91 (A): HA 4.211 4.211 4.145 0.066
RESID 91 (A): C 179.855 179.855 179.708 0.147
RESID 91 (A): CA 54.726 54.726 55.072 -0.346
RESID 91 (A): CB 17.570 17.570 18.217 -0.647
RESID 91 (A): H 7.996 7.996 7.982 0.014
RESID 92 (F): N 119.368 119.368 119.541 -0.173
RESID 92 (F): HA 3.130 3.130 3.727 -0.597
RESID 92 (F): C 176.454 176.454 176.946 -0.492
RESID 92 (F): CA 61.232 61.232 61.036 0.195
RESID 92 (F): CB 38.927 38.927 38.768 0.159
RESID 92 (F): H 8.360 8.360 8.284 0.076
RESID 93 (R): N 117.178 117.178 120.214 -3.036
RESID 93 (R): HA 3.865 3.865 3.964 -0.099
RESID 93 (R): C 178.421 178.421 178.771 -0.350
RESID 93 (R): CA 58.841 58.841 59.577 -0.736
RESID 93 (R): CB 29.906 29.906 30.154 -0.248
RESID 93 (R): H 7.895 7.895 7.699 0.196
RESID 94 (V): N 115.719 115.719 118.281 -2.562
RESID 94 (V): HA 3.600 3.600 3.702 -0.102
RESID 94 (V): C 177.334 177.334 177.146 0.188
RESID 94 (V): CA 65.032 65.032 65.558 -0.526
RESID 94 (V): CB 31.544 31.544 31.762 -0.218
RESID 94 (V): H 7.541 7.541 7.920 -0.379
RESID 95 (E): N 117.921 117.921 116.289 1.632
RESID 95 (E): HA 4.008 4.008 4.025 -0.017
RESID 95 (E): C 176.953 176.953 176.478 0.475
RESID 95 (E): CA 58.256 58.256 58.138 0.118
RESID 95 (E): CB 28.687 28.687 29.936 -1.250
RESID 95 (E): H 7.011 7.011 7.442 -0.431
RESID 96 (D): N 117.365 117.365 118.490 -1.125
RESID 96 (D): HA 4.450 4.450 4.741 -0.291
RESID 96 (D): C 177.202 177.202 176.542 0.660
RESID 96 (D): CA 51.473 51.473 53.040 -1.567
RESID 96 (D): CB 38.074 38.074 40.355 -2.281
RESID 96 (D): H 7.626 7.626 7.541 0.085
RESID 97 (K): N 124.733 124.733 124.979 -0.246
RESID 97 (K): HA 3.901 3.901 4.073 -0.172
RESID 97 (K): C 178.333 178.333 178.069 0.264
RESID 97 (K): CA 58.605 58.605 57.931 0.674
RESID 97 (K): CB 32.430 32.430 32.634 -0.204
RESID 97 (K): H 7.357 7.357 8.193 -0.836
RESID 98 (D): N 114.048 114.048 115.754 -1.706
RESID 98 (D): HA 4.568 4.568 4.470 0.098
RESID 98 (D): C 177.775 177.775 177.516 0.259
RESID 98 (D): CA 52.657 52.657 54.355 -1.698
RESID 98 (D): CB 39.593 39.593 40.420 -0.827
RESID 98 (D): H 8.352 8.352 7.962 0.390
RESID 99 (G): N 109.454 109.454 109.057 0.397
RESID 99 (G): C 175.082 175.082 174.897 0.185
RESID 99 (G): CA 46.827 46.827 45.678 1.149
RESID 99 (G): H 7.828 7.828 8.102 -0.274
RESID 100 (N): N 119.607 119.607 118.707 0.900
RESID 100 (N): HA 4.635 4.635 4.827 -0.192
RESID 100 (N): C 175.969 175.969 176.610 -0.641
RESID 100 (N): CA 52.483 52.483 52.798 -0.315
RESID 100 (N): CB 37.881 37.881 39.751 -1.870
RESID 100 (N): H 8.334 8.334 8.348 -0.014
RESID 101 (G): N 113.007 113.007 107.856 5.151
RESID 101 (G): C 172.314 172.314 172.661 -0.347
RESID 101 (G): CA 44.682 44.682 44.988 -0.306
RESID 101 (G): H 10.640 10.640 8.894 1.746
RESID 102 (Y): N 115.913 115.913 117.701 -1.788
RESID 102 (Y): HA 5.186 5.186 5.211 -0.025
RESID 102 (Y): C 174.736 174.736 174.778 -0.042
RESID 102 (Y): CA 55.662 55.662 56.081 -0.419
RESID 102 (Y): CB 42.801 42.801 41.262 1.539
RESID 102 (Y): H 7.610 7.610 8.215 -0.605
RESID 103 (I): N 127.698 127.698 123.330 4.368
RESID 103 (I): HA 4.816 4.816 4.580 0.236
RESID 103 (I): C 175.634 175.634 175.733 -0.099
RESID 103 (I): CA 60.438 60.438 59.564 0.874
RESID 103 (I): CB 38.919 38.919 39.872 -0.953
RESID 103 (I): H 10.228 10.228 8.162 2.066
RESID 104 (S): N 123.581 123.581 122.134 1.447
RESID 104 (S): HA 4.849 4.849 5.208 -0.359
RESID 104 (S): C 175.191 175.191 175.303 -0.112
RESID 104 (S): CA 55.499 55.499 55.471 0.028
RESID 104 (S): CB 66.371 66.371 65.233 1.139
RESID 104 (S): H 8.947 8.947 8.211 0.736
RESID 105 (A): N 122.829 122.829 125.646 -2.817
RESID 105 (A): HA 3.929 3.929 4.057 -0.128
RESID 105 (A): C 179.272 179.272 179.004 0.268
RESID 105 (A): CA 55.660 55.660 55.524 0.136
RESID 105 (A): CB 17.683 17.683 18.421 -0.738
RESID 105 (A): H 9.251 9.251 9.057 0.194
RESID 106 (A): N 118.442 118.442 120.506 -2.064
RESID 106 (A): HA 4.037 4.037 3.931 0.106
RESID 106 (A): C 181.180 181.180 178.813 2.367
RESID 106 (A): CA 54.841 54.841 54.956 -0.115
RESID 106 (A): CB 18.043 18.043 18.100 -0.057
RESID 106 (A): H 8.209 8.209 8.175 0.034
RESID 107 (E): N 118.406 118.406 118.260 0.146
RESID 107 (E): HA 3.992 3.992 4.120 -0.128
RESID 107 (E): C 179.272 179.272 178.738 0.534
RESID 107 (E): CA 59.141 59.141 58.400 0.741
RESID 107 (E): CB 28.756 28.756 29.456 -0.699
RESID 107 (E): H 7.752 7.752 7.799 -0.047
RESID 108 (L): N 122.413 122.413 120.751 1.662
RESID 108 (L): HA 4.072 4.072 3.968 0.104
RESID 108 (L): C 178.553 178.553 178.778 -0.225
RESID 108 (L): CA 57.292 57.292 58.092 -0.800
RESID 108 (L): CB 41.443 41.443 41.796 -0.353
RESID 108 (L): H 8.793 8.793 8.244 0.549
RESID 109 (R): N 118.074 118.074 118.433 -0.359
RESID 109 (R): HA 3.857 3.857 3.908 -0.051
RESID 109 (R): C 179.140 179.140 179.037 0.103
RESID 109 (R): CA 59.786 59.786 59.720 0.066
RESID 109 (R): CB 29.824 29.824 30.169 -0.345
RESID 109 (R): H 8.421 8.421 7.900 0.521
RESID 110 (I): N 120.191 120.191 114.629 5.562
RESID 110 (I): HA 3.787 3.787 3.969 -0.182
RESID 110 (I): C 177.804 177.804 177.731 0.073
RESID 110 (I): CA 64.553 64.553 64.287 0.266
RESID 110 (I): CB 38.058 38.058 37.686 0.372
RESID 110 (I): H 7.401 7.401 7.554 -0.153
RESID 111 (V): N 120.330 120.330 117.483 2.847
RESID 111 (V): HA 3.763 3.763 3.899 -0.136
RESID 111 (V): C 178.802 178.802 177.438 1.364
RESID 111 (V): CA 65.690 65.690 65.293 0.397
RESID 111 (V): CB 31.592 31.592 31.771 -0.179
RESID 111 (V): H 7.907 7.907 7.158 0.749
RESID 112 (M): N 116.794 116.794 118.941 -2.147
RESID 112 (M): HA 4.396 4.396 4.383 0.013
RESID 112 (M): C 178.890 178.890 178.559 0.331
RESID 112 (M): CA 56.719 56.719 56.118 0.601
RESID 112 (M): CB 30.384 30.384 30.959 -0.575
RESID 112 (M): H 8.355 8.355 8.357 -0.002
RESID 113 (T): N 117.282 117.282 115.500 1.782
RESID 113 (T): HA 4.187 4.187 4.003 0.184
RESID 113 (T): C 178.112 178.112 175.883 2.229
RESID 113 (T): CA 65.902 65.902 67.249 -1.347
RESID 113 (T): CB 68.642 68.642 68.412 0.230
RESID 113 (T): H 8.314 8.314 7.900 0.414
RESID 114 (N): N 122.220 122.220 117.825 4.395
RESID 114 (N): HA 4.592 4.592 4.671 -0.079
RESID 114 (N): C 176.644 176.644 176.838 -0.194
RESID 114 (N): CA 55.154 55.154 54.836 0.318
RESID 114 (N): CB 37.596 37.596 38.103 -0.507
RESID 114 (N): H 8.483 8.483 7.756 0.727
RESID 115 (R): N 117.970 117.970 118.810 -0.840
RESID 115 (R): HA 4.429 4.429 4.357 0.072
RESID 115 (R): C 176.366 176.366 177.290 -0.924
RESID 115 (R): CA 56.399 56.399 56.953 -0.554
RESID 115 (R): CB 30.500 30.500 30.226 0.274
RESID 115 (R): H 7.776 7.776 8.125 -0.349
RESID 116 (G): N 107.547 107.547 106.978 0.569
RESID 116 (G): C 174.384 174.384 174.957 -0.573
RESID 116 (G): CA 45.207 45.207 45.751 -0.544
RESID 116 (G): H 7.968 7.968 7.806 0.162
RESID 117 (E): N 119.975 119.975 119.597 0.378
RESID 117 (E): HA 4.406 4.406 4.327 0.079
RESID 117 (E): C 175.558 175.558 175.673 -0.115
RESID 117 (E): CA 55.177 55.177 54.567 0.610
RESID 117 (E): CB 30.400 30.400 29.653 0.747
RESID 117 (E): H 7.934 7.934 7.886 0.048
RESID 118 (K): N 124.035 124.035 120.947 3.088
RESID 118 (K): HA 4.404 4.404 4.121 0.283
RESID 118 (K): C 175.441 175.441 175.789 -0.348
RESID 118 (K): CA 55.267 55.267 56.760 -1.492
RESID 118 (K): CB 31.850 31.850 32.511 -0.661
RESID 118 (K): H 8.626 8.626 7.752 0.874
RESID 119 (L): N 124.745 124.745 125.556 -0.811
RESID 119 (L): HA 4.770 4.770 4.650 0.120
RESID 119 (L): C 178.127 178.127 177.344 0.783
RESID 119 (L): CA 53.839 53.839 52.966 0.873
RESID 119 (L): CB 44.323 44.323 44.512 -0.189
RESID 119 (L): H 8.140 8.140 8.075 0.065
RESID 120 (T): N 114.555 114.555 115.107 -0.552
RESID 120 (T): HA 4.477 4.477 4.255 0.222
RESID 120 (T): C 175.514 175.514 175.257 0.257
RESID 120 (T): CA 60.613 60.613 62.362 -1.749
RESID 120 (T): CB 70.902 70.902 69.840 1.062
RESID 120 (T): H 9.220 9.220 8.329 0.891
RESID 121 (D): N 121.128 121.128 121.248 -0.120
RESID 121 (D): HA 4.228 4.228 4.308 -0.080
RESID 121 (D): C 178.655 178.655 178.093 0.562
RESID 121 (D): CA 57.752 57.752 57.653 0.099
RESID 121 (D): CB 39.315 39.315 40.860 -1.545
RESID 121 (D): H 8.921 8.921 8.791 0.130
RESID 122 (E): N 119.266 119.266 117.147 2.119
RESID 122 (E): HA 4.119 4.119 4.101 0.018
RESID 122 (E): C 179.184 179.184 178.535 0.649
RESID 122 (E): CA 59.772 59.772 58.742 1.030
RESID 122 (E): CB 28.866 28.866 29.175 -0.309
RESID 122 (E): H 8.712 8.712 8.820 -0.108
RESID 123 (E): N 120.455 120.455 119.922 0.533
RESID 123 (E): HA 4.023 4.023 4.198 -0.175
RESID 123 (E): C 180.123 180.123 179.156 0.967
RESID 123 (E): CA 59.090 59.090 58.401 0.689
RESID 123 (E): CB 30.213 30.213 29.942 0.271
RESID 123 (E): H 7.763 7.763 7.689 0.074
RESID 124 (V): N 121.726 121.726 115.594 6.132
RESID 124 (V): HA 3.607 3.607 3.620 -0.013
RESID 124 (V): C 177.337 177.337 177.297 0.040
RESID 124 (V): CA 66.732 66.732 66.251 0.481
RESID 124 (V): CB 31.042 31.042 31.428 -0.386
RESID 124 (V): H 8.119 8.119 8.184 -0.065
RESID 125 (D): N 119.880 119.880 119.746 0.134
RESID 125 (D): HA 4.351 4.351 4.377 -0.026
RESID 125 (D): C 179.323 179.323 177.882 1.441
RESID 125 (D): CA 57.375 57.375 57.153 0.222
RESID 125 (D): CB 40.112 40.112 40.922 -0.810
RESID 125 (D): H 8.051 8.051 7.959 0.092
RESID 126 (E): N 119.798 119.798 120.286 -0.488
RESID 126 (E): HA 4.021 4.021 4.098 -0.077
RESID 126 (E): C 177.966 177.966 178.675 -0.709
RESID 126 (E): CA 58.973 58.973 58.918 0.055
RESID 126 (E): CB 29.084 29.084 29.161 -0.077
RESID 126 (E): H 8.047 8.047 7.682 0.365
RESID 127 (M): N 119.443 119.443 118.285 1.158
RESID 127 (M): HA 4.137 4.137 4.116 0.021
RESID 127 (M): C 179.859 179.859 178.610 1.249
RESID 127 (M): CA 59.137 59.137 59.655 -0.518
RESID 127 (M): CB 32.239 32.239 32.642 -0.403
RESID 127 (M): H 7.795 7.795 7.853 -0.058
RESID 128 (I): N 120.667 120.667 119.512 1.155
RESID 128 (I): HA 3.521 3.521 3.612 -0.091
RESID 128 (I): C 177.657 177.657 177.763 -0.106
RESID 128 (I): CA 63.812 63.812 65.239 -1.427
RESID 128 (I): CB 35.987 35.987 37.534 -1.547
RESID 128 (I): H 8.158 8.158 7.591 0.567
RESID 129 (R): N 119.725 119.725 120.044 -0.319
RESID 129 (R): HA 4.069 4.069 3.948 0.121
RESID 129 (R): C 178.920 178.920 177.939 0.981
RESID 129 (R): CA 59.615 59.615 59.369 0.246
RESID 129 (R): CB 29.882 29.882 30.127 -0.245
RESID 129 (R): H 8.270 8.270 7.905 0.365
RESID 130 (E): N 115.236 115.236 117.006 -1.770
RESID 130 (E): HA 4.094 4.094 4.108 -0.014
RESID 130 (E): C 177.349 177.349 179.007 -1.658
RESID 130 (E): CA 57.900 57.900 58.863 -0.963
RESID 130 (E): CB 29.823 29.823 29.495 0.328
RESID 130 (E): H 7.953 7.953 8.172 -0.219
RESID 131 (T): N 112.585 112.585 112.958 -0.373
RESID 131 (T): HA 4.239 4.239 4.114 0.125
RESID 131 (T): C 174.149 174.149 174.191 -0.042
RESID 131 (T): CA 62.887 62.887 66.148 -3.261
RESID 131 (T): CB 69.337 69.337 69.419 -0.082
RESID 131 (T): H 7.465 7.465 7.763 -0.298
RESID 132 (D): N 121.237 121.237 119.154 2.083
RESID 132 (D): HA 4.478 4.478 4.881 -0.403
RESID 132 (D): C 175.777 175.777 176.634 -0.857
RESID 132 (D): CA 53.954 53.954 52.058 1.896
RESID 132 (D): CB 40.440 40.440 43.257 -2.817
RESID 132 (D): H 8.070 8.070 7.742 0.328
RESID 133 (I): N 127.244 127.244 119.401 7.843
RESID 133 (I): HA 3.976 3.976 4.263 -0.287
RESID 133 (I): C 177.628 177.628 176.052 1.576
RESID 133 (I): CA 62.866 62.866 61.889 0.977
RESID 133 (I): CB 38.478 38.478 38.555 -0.077
RESID 133 (I): H 8.345 8.345 8.300 0.045
RESID 134 (D): N 116.893 116.893 120.132 -3.239
RESID 134 (D): HA 4.533 4.533 4.573 -0.040
RESID 134 (D): C 178.259 178.259 177.393 0.866
RESID 134 (D): CA 53.543 53.543 54.194 -0.651
RESID 134 (D): CB 39.838 39.838 40.452 -0.614
RESID 134 (D): H 8.297 8.297 8.066 0.231
RESID 135 (G): N 108.287 108.287 108.113 0.174
RESID 135 (G): C 175.250 175.250 175.463 -0.213
RESID 135 (G): CA 47.097 47.097 46.008 1.089
RESID 135 (G): H 7.623 7.623 8.080 -0.457
RESID 136 (D): N 120.541 120.541 120.362 0.179
RESID 136 (D): HA 4.480 4.480 4.515 -0.035
RESID 136 (D): C 177.584 177.584 177.986 -0.402
RESID 136 (D): CA 53.375 53.375 53.643 -0.268
RESID 136 (D): CB 39.893 39.893 40.977 -1.084
RESID 136 (D): H 8.290 8.290 8.428 -0.138
RESID 137 (G): N 112.490 112.490 108.764 3.726
RESID 137 (G): C 172.828 172.828 173.486 -0.658
RESID 137 (G): CA 45.470 45.470 45.332 0.138
RESID 137 (G): H 10.224 10.224 8.122 2.102
RESID 138 (Q): N 115.266 115.266 118.130 -2.864
RESID 138 (Q): HA 4.869 4.869 5.341 -0.472
RESID 138 (Q): C 174.677 174.677 175.593 -0.916
RESID 138 (Q): CA 52.786 52.786 53.474 -0.688
RESID 138 (Q): CB 31.743 31.743 32.629 -0.886
RESID 138 (Q): H 7.992 7.992 8.229 -0.237
RESID 139 (V): N 125.667 125.667 123.956 1.711
RESID 139 (V): HA 5.112 5.112 4.263 0.849
RESID 139 (V): C 175.763 175.763 174.589 1.174
RESID 139 (V): CA 61.679 61.679 61.845 -0.166
RESID 139 (V): CB 33.532 33.532 32.036 1.496
RESID 139 (V): H 9.227 9.227 8.380 0.847
RESID 140 (N): N 128.431 128.431 125.243 3.188
RESID 140 (N): HA 5.274 5.274 5.449 -0.175
RESID 140 (N): C 175.079 175.079 176.488 -1.409
RESID 140 (N): CA 50.666 50.666 50.279 0.387
RESID 140 (N): CB 38.227 38.227 41.702 -3.475
RESID 140 (N): H 9.360 9.360 8.464 0.896
RESID 141 (Y): N 119.146 119.146 121.148 -2.002
RESID 141 (Y): HA 3.386 3.386 3.987 -0.601
RESID 141 (Y): C 176.092 176.092 177.832 -1.740
RESID 141 (Y): CA 62.058 62.058 61.443 0.615
RESID 141 (Y): CB 37.359 37.359 37.885 -0.526
RESID 141 (Y): H 8.451 8.451 8.795 -0.344
RESID 142 (E): N 118.431 118.431 119.488 -1.057
RESID 142 (E): HA 3.682 3.682 4.060 -0.378
RESID 142 (E): C 180.226 180.226 178.534 1.692
RESID 142 (E): CA 60.083 60.083 59.546 0.537
RESID 142 (E): CB 28.546 28.546 29.387 -0.841
RESID 142 (E): H 8.097 8.097 7.972 0.125
RESID 143 (E): N 120.068 120.068 119.030 1.038
RESID 143 (E): HA 3.990 3.990 4.210 -0.220
RESID 143 (E): C 179.060 179.060 178.888 0.172
RESID 143 (E): CA 58.574 58.574 58.533 0.041
RESID 143 (E): CB 29.182 29.182 29.113 0.070
RESID 143 (E): H 8.667 8.667 7.839 0.828
RESID 144 (F): N 123.392 123.392 122.321 1.071
RESID 144 (F): HA 3.967 3.967 4.222 -0.255
RESID 144 (F): C 176.982 176.982 176.965 0.017
RESID 144 (F): CA 61.446 61.446 62.141 -0.695
RESID 144 (F): CB 39.695 39.695 39.610 0.085
RESID 144 (F): H 8.731 8.731 8.782 -0.051
RESID 145 (V): N 119.201 119.201 118.634 0.567
RESID 145 (V): HA 3.193 3.193 3.503 -0.310
RESID 145 (V): C 179.228 179.228 177.712 1.516
RESID 145 (V): CA 66.662 66.662 66.183 0.479
RESID 145 (V): CB 31.284 31.284 31.626 -0.342
RESID 145 (V): H 8.671 8.671 7.751 0.920
RESID 146 (Q): N 119.252 119.252 119.813 -0.561
RESID 146 (Q): HA 3.916 3.916 3.885 0.031
RESID 146 (Q): C 177.825 177.825 178.066 -0.241
RESID 146 (Q): CA 58.567 58.567 59.415 -0.848
RESID 146 (Q): CB 27.820 27.820 28.598 -0.778
RESID 146 (Q): H 7.767 7.767 7.841 -0.074
RESID 147 (R): N 118.529 118.529 119.992 -1.463
RESID 147 (R): HA 4.172 4.172 4.031 0.141
RESID 147 (R): C 178.112 178.112 178.979 -0.867
RESID 147 (R): CA 57.509 57.509 58.445 -0.936
RESID 147 (R): CB 30.114 30.114 29.628 0.486
RESID 147 (R): H 7.628 7.628 7.896 -0.268
RESID 148 (M): N 115.755 115.755 116.946 -1.191
RESID 148 (M): HA 4.304 4.304 4.249 0.055
RESID 148 (M): C 177.628 177.628 178.421 -0.793
RESID 148 (M): CA 55.489 55.489 56.751 -1.262
RESID 148 (M): CB 31.773 31.773 31.536 0.237
RESID 148 (M): H 8.003 8.003 8.018 -0.015
RESID 149 (T): N 110.062 110.062 113.477 -3.415
RESID 149 (T): HA 4.349 4.349 4.173 0.176
RESID 149 (T): C 174.149 174.149 174.642 -0.493
RESID 149 (T): CA 61.775 61.775 63.469 -1.694
RESID 149 (T): CB 69.780 69.780 69.316 0.464
RESID 149 (T): H 7.682 7.682 7.850 -0.168
RESID 150 (A): N 126.503 126.503 121.845 4.658
RESID 150 (A): HA 4.330 4.330 3.872 0.458
RESID 150 (A): CA 52.535 52.535 52.789 -0.254
RESID 150 (A): CB 18.734 18.734 18.274 0.460
RESID 150 (A): H 7.651 7.651 7.589 0.062
N HA C CA CB H
RESID 3 (M): 1.312 0.166 -0.331 -2.828 0.752 0.247
RESID 4 (A): 4.202 -0.373 0.191 0.502 -0.565 0.405
RESID 5 (D): -1.441 0.051 -1.260 -0.977 -0.883 0.510
RESID 6 (Q): -2.224 0.095 0.712 0.440 2.981 0.077
RESID 7 (L): 2.707 -0.023 0.603 0.360 -0.447 0.322
RESID 8 (T): -1.746 0.169 0.078 -0.827 0.919 0.508
RESID 9 (E): 0.904 -0.086 0.920 0.754 -0.547 0.190
RESID 10 (E): -0.312 0.019 0.283 0.750 -0.581 0.801
RESID 11 (Q): 3.458 -0.677 -0.351 0.728 -0.852 0.092
RESID 12 (I): -1.142 -0.148 -0.169 1.547 0.499 0.203
RESID 13 (A): -0.936 0.157 1.289 -0.349 -0.510 0.060
RESID 14 (E): 0.593 0.014 1.274 0.249 -0.691 -0.087
RESID 15 (F): 0.157 0.523 0.245 -3.391 -1.360 0.739
RESID 16 (K): 4.249 -0.095 -0.064 -0.311 -0.390 0.186
RESID 17 (E): 1.394 0.036 0.350 -0.192 -0.505 0.055
RESID 18 (A): 0.499 0.107 -0.812 -0.290 -0.779 -0.073
RESID 19 (F): 0.534 -0.401 -0.086 0.576 0.161 0.177
RESID 20 (S): -1.615 -0.073 -0.408 -1.157 -0.173 -0.108
RESID 21 (L): 1.153 -0.000 -0.198 0.074 -0.265 0.099
RESID 22 (F): 0.748 0.018 -0.646 -1.286 1.403 -0.341
RESID 23 (D): -1.159 -0.366 0.315 -0.665 -0.908 -0.220
RESID 24 (K): 0.567 0.074 0.345 -0.917 -0.058 -0.020
RESID 25 (D): -0.990 0.138 0.249 -1.573 -0.953 0.191
RESID 26 (G): 0.161 ----- 0.011 0.810 ----- 0.059
RESID 27 (D): 0.558 -0.133 -0.352 0.132 -1.128 -0.023
RESID 28 (G): 3.479 ----- -0.109 -0.291 ----- 2.128
RESID 29 (T): 1.739 -0.120 -0.532 -1.113 0.672 -0.336
RESID 30 (I): 0.066 0.480 0.012 -0.250 1.631 0.931
RESID 31 (T): -7.424 0.302 -0.006 -3.244 2.176 -0.359
RESID 32 (T): -3.424 -0.004 0.874 -0.912 -1.240 0.189
RESID 33 (K): -1.443 0.027 1.134 -0.434 0.516 -0.669
RESID 34 (E): 0.665 -0.001 0.067 -0.051 0.212 0.155
RESID 35 (L): -0.132 0.104 -0.174 -0.187 0.685 0.633
RESID 36 (G): 22.870 ----- -1.207 0.547 ----- 0.317
RESID 37 (T): -0.490 -0.192 0.921 0.138 -0.468 0.011
RESID 38 (V): 0.223 -0.186 1.173 -0.825 -0.473 0.043
RESID 39 (M): 1.646 -0.079 1.206 0.060 -0.898 0.385
RESID 40 (R): -1.615 0.438 2.351 -0.336 -1.245 0.649
RESID 41 (S): 2.154 0.127 -0.436 0.114 -0.454 0.300
RESID 42 (L): 0.826 0.080 0.272 -0.517 0.022 -0.053
RESID 43 (G): 0.491 ----- -0.408 0.726 ----- 0.359
RESID 44 (Q): -2.348 0.068 -0.908 -0.707 0.355 -0.271
RESID 45 (N): -3.204 0.171 ----- 0.609 -0.552 0.127
RESID 46 (P): ----- 0.126 1.460 -0.348 -1.349 -----
RESID 47 (T): -1.196 -0.025 -0.569 0.080 0.880 0.664
RESID 48 (E): -6.125 -0.024 1.452 0.917 -0.341 -0.231
RESID 49 (A): -1.583 0.047 0.834 -0.000 -0.283 0.615
RESID 50 (E): -1.052 -0.048 1.297 -0.396 -0.318 0.060
RESID 51 (L): 2.371 -0.017 -0.834 1.018 1.589 0.688
RESID 52 (Q): -0.514 -0.148 0.926 -0.455 -0.137 -0.065
RESID 53 (D): -0.215 -0.026 0.381 0.018 -0.743 0.596
RESID 54 (M): 2.226 -0.101 1.183 0.318 0.346 0.244
RESID 55 (I): 0.231 -0.215 0.192 0.718 -1.530 0.386
RESID 56 (N): -1.045 -0.056 -0.082 -0.950 -0.882 0.258
RESID 57 (E): -1.823 -0.179 -0.219 -0.023 0.307 -0.330
RESID 58 (V): -9.733 0.487 -0.078 -2.969 -0.174 0.018
RESID 59 (D): 1.143 -0.131 0.243 -1.246 -1.163 -0.304
RESID 60 (A): -20.572 0.131 0.098 -0.392 -0.270 0.170
RESID 61 (D): -3.762 0.134 -0.065 -1.872 -1.628 0.168
RESID 62 (G): -0.927 ----- -0.208 1.533 ----- -0.754
RESID 63 (N): 0.092 -0.061 0.297 -0.290 -1.767 -0.557
RESID 64 (G): 3.609 ----- -0.294 0.075 ----- 2.479
RESID 65 (T): -4.503 0.133 -0.082 -1.867 -1.067 -0.335
RESID 66 (I): -0.677 0.768 0.175 -1.571 0.695 0.607
RESID 67 (D): 0.267 0.266 -0.495 -2.028 -0.754 0.151
RESID 68 (F): -4.733 -0.055 ----- -0.064 -1.563 -0.227
RESID 69 (P): ----- -0.222 1.379 0.717 -0.685 -----
RESID 70 (E): -0.717 -0.000 0.087 0.013 -0.239 0.202
RESID 71 (F): 1.515 -0.156 0.444 -0.199 0.545 0.664
RESID 72 (L): -0.825 -0.402 0.023 -0.598 -0.038 0.928
RESID 73 (T): 1.854 -0.194 -0.400 0.848 -0.489 -0.071
RESID 74 (M): -0.754 -0.408 -0.008 0.529 0.661 0.012
RESID 75 (M): 1.593 -0.007 0.378 -3.021 -1.050 0.121
RESID 76 (A): -0.433 0.069 0.695 -0.222 -0.184 0.481
RESID 77 (R): 0.152 0.055 0.120 -0.527 -0.109 -0.135
RESID 78 (K): 1.482 -0.105 -0.214 -1.007 -0.621 0.072
RESID 79 (M): 1.587 -0.044 -1.226 0.505 1.790 0.475
RESID 80 (K): -0.059 0.167 -0.531 -1.681 -0.114 -0.127
RESID 81 (D): 2.046 0.039 0.096 -1.117 -0.995 0.657
RESID 82 (T): 4.803 0.342 -0.167 -1.808 1.706 -0.688
RESID 83 (D): 3.217 -0.116 -0.560 0.536 -0.288 0.096
RESID 84 (S): 1.242 0.383 -0.393 -2.532 0.640 -0.098
RESID 85 (E): 1.128 0.225 -0.829 -0.284 0.307 0.020
RESID 86 (E): -1.339 0.014 0.396 0.373 -0.571 0.241
RESID 87 (E): -1.311 -0.009 0.561 -0.164 -0.366 0.496
RESID 88 (L): 2.738 0.162 -0.359 -0.259 -0.019 -0.204
RESID 89 (R): 0.563 -0.193 0.581 -0.506 -0.430 0.532
RESID 90 (E): -0.476 0.021 -0.067 -0.243 -0.218 0.080
RESID 91 (A): -0.561 0.066 0.147 -0.346 -0.647 0.014
RESID 92 (F): -0.173 -0.597 -0.492 0.195 0.159 0.076
RESID 93 (R): -3.036 -0.099 -0.350 -0.736 -0.248 0.196
RESID 94 (V): -2.562 -0.102 0.188 -0.526 -0.218 -0.379
RESID 95 (E): 1.632 -0.017 0.475 0.118 -1.250 -0.431
RESID 96 (D): -1.125 -0.291 0.660 -1.567 -2.281 0.085
RESID 97 (K): -0.246 -0.172 0.264 0.674 -0.204 -0.836
RESID 98 (D): -1.706 0.098 0.259 -1.698 -0.827 0.390
RESID 99 (G): 0.397 ----- 0.185 1.149 ----- -0.274
RESID 100 (N): 0.900 -0.192 -0.641 -0.315 -1.870 -0.014
RESID 101 (G): 5.151 ----- -0.347 -0.306 ----- 1.746
RESID 102 (Y): -1.788 -0.025 -0.042 -0.419 1.539 -0.605
RESID 103 (I): 4.368 0.236 -0.099 0.874 -0.953 2.066
RESID 104 (S): 1.447 -0.359 -0.112 0.028 1.139 0.736
RESID 105 (A): -2.817 -0.128 0.268 0.136 -0.738 0.194
RESID 106 (A): -2.064 0.106 2.367 -0.115 -0.057 0.034
RESID 107 (E): 0.146 -0.128 0.534 0.741 -0.699 -0.047
RESID 108 (L): 1.662 0.104 -0.225 -0.800 -0.353 0.549
RESID 109 (R): -0.359 -0.051 0.103 0.066 -0.345 0.521
RESID 110 (I): 5.562 -0.182 0.073 0.266 0.372 -0.153
RESID 111 (V): 2.847 -0.136 1.364 0.397 -0.179 0.749
RESID 112 (M): -2.147 0.013 0.331 0.601 -0.575 -0.002
RESID 113 (T): 1.782 0.184 2.229 -1.347 0.230 0.414
RESID 114 (N): 4.395 -0.079 -0.194 0.318 -0.507 0.727
RESID 115 (R): -0.840 0.072 -0.924 -0.554 0.274 -0.349
RESID 116 (G): 0.569 ----- -0.573 -0.544 ----- 0.162
RESID 117 (E): 0.378 0.079 -0.115 0.610 0.747 0.048
RESID 118 (K): 3.088 0.283 -0.348 -1.492 -0.661 0.874
RESID 119 (L): -0.811 0.120 0.783 0.873 -0.189 0.065
RESID 120 (T): -0.552 0.222 0.257 -1.749 1.062 0.891
RESID 121 (D): -0.120 -0.080 0.562 0.099 -1.545 0.130
RESID 122 (E): 2.119 0.018 0.649 1.030 -0.309 -0.108
RESID 123 (E): 0.533 -0.175 0.967 0.689 0.271 0.074
RESID 124 (V): 6.132 -0.013 0.040 0.481 -0.386 -0.065
RESID 125 (D): 0.134 -0.026 1.441 0.222 -0.810 0.092
RESID 126 (E): -0.488 -0.077 -0.709 0.055 -0.077 0.365
RESID 127 (M): 1.158 0.021 1.249 -0.518 -0.403 -0.058
RESID 128 (I): 1.155 -0.091 -0.106 -1.427 -1.547 0.567
RESID 129 (R): -0.319 0.121 0.981 0.246 -0.245 0.365
RESID 130 (E): -1.770 -0.014 -1.658 -0.963 0.328 -0.219
RESID 131 (T): -0.373 0.125 -0.042 -3.261 -0.082 -0.298
RESID 132 (D): 2.083 -0.403 -0.857 1.896 -2.817 0.328
RESID 133 (I): 7.843 -0.287 1.576 0.977 -0.077 0.045
RESID 134 (D): -3.239 -0.040 0.866 -0.651 -0.614 0.231
RESID 135 (G): 0.174 ----- -0.213 1.089 ----- -0.457
RESID 136 (D): 0.179 -0.035 -0.402 -0.268 -1.084 -0.138
RESID 137 (G): 3.726 ----- -0.658 0.138 ----- 2.102
RESID 138 (Q): -2.864 -0.472 -0.916 -0.688 -0.886 -0.237
RESID 139 (V): 1.711 0.849 1.174 -0.166 1.496 0.847
RESID 140 (N): 3.188 -0.175 -1.409 0.387 -3.475 0.896
RESID 141 (Y): -2.002 -0.601 -1.740 0.615 -0.526 -0.344
RESID 142 (E): -1.057 -0.378 1.692 0.537 -0.841 0.125
RESID 143 (E): 1.038 -0.220 0.172 0.041 0.070 0.828
RESID 144 (F): 1.071 -0.255 0.017 -0.695 0.085 -0.051
RESID 145 (V): 0.567 -0.310 1.516 0.479 -0.342 0.920
RESID 146 (Q): -0.561 0.031 -0.241 -0.848 -0.778 -0.074
RESID 147 (R): -1.463 0.141 -0.867 -0.936 0.486 -0.268
RESID 148 (M): -1.191 0.055 -0.793 -1.262 0.237 -0.015
RESID 149 (T): -3.415 0.176 -0.493 -1.694 0.464 -0.168
RESID 150 (A): 4.658 0.458 ----- -0.254 0.460 0.062
DATA CS_STAT_INFO N RMS: 3.514 ppm Count: 146 Average Difference: -0.187 +/- 3.521 ppm
DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 160 Average Difference: -0.021 +/- 0.256 ppm
DATA CS_STAT_INFO C RMS: 0.767 ppm Count: 146 Average Difference: -0.136 +/- 0.757 ppm
DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 149 Average Difference: 0.304 +/- 0.986 ppm
DATA CS_STAT_INFO CB RMS: 0.940 ppm Count: 138 Average Difference: 0.252 +/- 0.909 ppm
DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 147 Average Difference: -0.204 +/- 0.519 ppm
############################################################################
For conformer 14:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.421 4.421 4.418 0.003
RESID 2 (L): C 177.129 177.129 178.707 -1.578
RESID 2 (L): CA 55.122 55.122 56.560 -1.438
RESID 2 (L): CB 42.453 42.453 41.838 0.615
RESID 2 (L): H 8.641 8.641 8.789 -0.148
RESID 3 (M): N 120.143 120.143 116.302 3.841
RESID 3 (M): HA 4.451 4.451 4.018 0.433
RESID 3 (M): C 176.835 176.835 177.106 -0.271
RESID 3 (M): CA 55.160 55.160 57.996 -2.837
RESID 3 (M): CB 32.584 32.584 31.572 1.012
RESID 3 (M): H 8.396 8.396 7.908 0.488
RESID 4 (A): N 123.344 123.344 119.199 4.145
RESID 4 (A): HA 4.060 4.060 3.999 0.061
RESID 4 (A): C 177.922 177.922 178.699 -0.777
RESID 4 (A): CA 53.550 53.550 53.544 0.006
RESID 4 (A): CB 18.556 18.556 18.788 -0.232
RESID 4 (A): H 8.396 8.396 7.489 0.907
RESID 5 (D): N 116.052 116.052 117.371 -1.319
RESID 5 (D): HA 4.509 4.509 4.616 -0.107
RESID 5 (D): C 176.366 176.366 177.611 -1.245
RESID 5 (D): CA 54.623 54.623 55.724 -1.101
RESID 5 (D): CB 40.263 40.263 41.233 -0.970
RESID 5 (D): H 8.114 8.114 7.631 0.483
RESID 6 (Q): N 117.717 117.717 118.699 -0.982
RESID 6 (Q): HA 4.377 4.377 4.444 -0.067
RESID 6 (Q): C 175.842 175.842 175.792 0.050
RESID 6 (Q): CA 55.311 55.311 54.885 0.426
RESID 6 (Q): CB 29.590 29.590 28.044 1.546
RESID 6 (Q): H 7.935 7.935 7.812 0.123
RESID 7 (L): N 121.086 121.086 120.869 0.217
RESID 7 (L): HA 4.676 4.676 4.414 0.262
RESID 7 (L): C 177.496 177.496 177.687 -0.191
RESID 7 (L): CA 54.065 54.065 54.908 -0.843
RESID 7 (L): CB 43.268 43.268 42.617 0.651
RESID 7 (L): H 7.713 7.713 7.249 0.464
RESID 8 (T): N 112.688 112.688 111.092 1.596
RESID 8 (T): HA 4.475 4.475 4.549 -0.074
RESID 8 (T): C 175.511 175.511 175.143 0.368
RESID 8 (T): CA 60.256 60.256 60.850 -0.594
RESID 8 (T): CB 71.019 71.019 70.305 0.714
RESID 8 (T): H 8.800 8.800 8.087 0.713
RESID 9 (E): N 120.380 120.380 122.279 -1.899
RESID 9 (E): HA 3.980 3.980 4.129 -0.149
RESID 9 (E): C 179.492 179.492 178.691 0.801
RESID 9 (E): CA 59.926 59.926 59.644 0.282
RESID 9 (E): CB 28.925 28.925 29.338 -0.413
RESID 9 (E): H 9.040 9.040 8.973 0.067
RESID 10 (E): N 119.361 119.361 118.458 0.903
RESID 10 (E): HA 4.074 4.074 4.051 0.023
RESID 10 (E): C 179.185 179.185 178.690 0.495
RESID 10 (E): CA 59.767 59.767 59.056 0.711
RESID 10 (E): CB 28.796 28.796 28.852 -0.056
RESID 10 (E): H 8.729 8.729 8.812 -0.083
RESID 11 (Q): N 120.302 120.302 119.637 0.665
RESID 11 (Q): HA 3.868 3.868 4.108 -0.240
RESID 11 (Q): C 178.318 178.318 178.843 -0.525
RESID 11 (Q): CA 58.384 58.384 58.350 0.034
RESID 11 (Q): CB 28.885 28.885 29.152 -0.267
RESID 11 (Q): H 7.747 7.747 7.581 0.166
RESID 12 (I): N 119.533 119.533 120.543 -1.010
RESID 12 (I): HA 3.718 3.718 4.021 -0.303
RESID 12 (I): C 177.731 177.731 178.141 -0.410
RESID 12 (I): CA 65.959 65.959 65.675 0.284
RESID 12 (I): CB 37.511 37.511 37.845 -0.334
RESID 12 (I): H 8.456 8.456 8.360 0.096
RESID 13 (A): N 121.161 121.161 121.862 -0.701
RESID 13 (A): HA 4.139 4.139 3.989 0.150
RESID 13 (A): C 181.019 181.019 179.766 1.253
RESID 13 (A): CA 55.123 55.123 55.581 -0.458
RESID 13 (A): CB 17.504 17.504 17.966 -0.462
RESID 13 (A): H 8.018 8.018 8.032 -0.014
RESID 14 (E): N 119.619 119.619 118.633 0.986
RESID 14 (E): HA 4.164 4.164 4.057 0.107
RESID 14 (E): C 180.534 180.534 179.301 1.233
RESID 14 (E): CA 59.124 59.124 58.665 0.459
RESID 14 (E): CB 28.853 28.853 29.116 -0.263
RESID 14 (E): H 7.792 7.792 7.646 0.146
RESID 15 (F): N 120.089 120.089 118.089 2.000
RESID 15 (F): HA 5.064 5.064 4.723 0.341
RESID 15 (F): C 178.700 178.700 178.279 0.421
RESID 15 (F): CA 58.857 58.857 61.125 -2.268
RESID 15 (F): CB 37.476 37.476 39.171 -1.695
RESID 15 (F): H 8.587 8.587 8.403 0.184
RESID 16 (K): N 123.715 123.715 120.225 3.490
RESID 16 (K): HA 4.045 4.045 3.952 0.093
RESID 16 (K): C 179.327 179.327 178.429 0.898
RESID 16 (K): CA 59.870 59.870 59.102 0.768
RESID 16 (K): CB 31.573 31.573 31.751 -0.178
RESID 16 (K): H 9.256 9.256 8.549 0.707
RESID 17 (E): N 120.262 120.262 119.452 0.810
RESID 17 (E): HA 4.156 4.156 4.290 -0.134
RESID 17 (E): C 179.456 179.456 178.603 0.853
RESID 17 (E): CA 59.007 59.007 58.437 0.570
RESID 17 (E): CB 28.809 28.809 28.841 -0.032
RESID 17 (E): H 7.774 7.774 7.946 -0.172
RESID 18 (A): N 122.590 122.590 122.553 0.037
RESID 18 (A): HA 4.315 4.315 4.219 0.096
RESID 18 (A): C 179.060 179.060 179.672 -0.612
RESID 18 (A): CA 54.829 54.829 54.911 -0.082
RESID 18 (A): CB 17.798 17.798 18.435 -0.637
RESID 18 (A): H 8.001 8.001 8.094 -0.093
RESID 19 (F): N 119.363 119.363 118.607 0.756
RESID 19 (F): HA 3.234 3.234 3.763 -0.529
RESID 19 (F): C 177.290 177.290 177.163 0.127
RESID 19 (F): CA 61.757 61.757 61.324 0.433
RESID 19 (F): CB 39.138 39.138 38.891 0.247
RESID 19 (F): H 8.859 8.859 8.220 0.639
RESID 20 (S): N 112.556 112.556 114.098 -1.542
RESID 20 (S): HA 4.142 4.142 4.255 -0.113
RESID 20 (S): C 174.955 174.955 175.569 -0.614
RESID 20 (S): CA 61.007 61.007 62.150 -1.143
RESID 20 (S): CB 62.960 62.960 63.393 -0.433
RESID 20 (S): H 7.934 7.934 7.798 0.136
RESID 21 (L): N 120.816 120.816 117.468 3.348
RESID 21 (L): HA 4.016 4.016 4.401 -0.385
RESID 21 (L): C 178.010 178.010 177.561 0.449
RESID 21 (L): CA 56.795 56.795 56.767 0.027
RESID 21 (L): CB 41.132 41.132 41.876 -0.744
RESID 21 (L): H 7.434 7.434 7.647 -0.213
RESID 22 (F): N 115.049 115.049 120.040 -4.991
RESID 22 (F): HA 4.244 4.244 4.290 -0.046
RESID 22 (F): C 176.762 176.762 175.688 1.074
RESID 22 (F): CA 59.020 59.020 60.201 -1.181
RESID 22 (F): CB 40.730 40.730 40.084 0.646
RESID 22 (F): H 7.326 7.326 7.527 -0.201
RESID 23 (D): N 117.496 117.496 119.177 -1.681
RESID 23 (D): HA 4.551 4.551 4.708 -0.157
RESID 23 (D): C 177.167 177.167 176.736 0.431
RESID 23 (D): CA 52.041 52.041 53.609 -1.568
RESID 23 (D): CB 38.598 38.598 40.355 -1.757
RESID 23 (D): H 7.851 7.851 7.891 -0.040
RESID 24 (K): N 124.470 124.470 124.909 -0.439
RESID 24 (K): HA 3.984 3.984 3.962 0.022
RESID 24 (K): C 178.127 178.127 177.828 0.299
RESID 24 (K): CA 58.158 58.158 58.456 -0.298
RESID 24 (K): CB 32.383 32.383 32.204 0.179
RESID 24 (K): H 7.687 7.687 7.942 -0.255
RESID 25 (D): N 113.822 113.822 115.586 -1.764
RESID 25 (D): HA 4.606 4.606 4.487 0.119
RESID 25 (D): C 177.687 177.687 177.310 0.377
RESID 25 (D): CA 52.459 52.459 54.126 -1.667
RESID 25 (D): CB 39.191 39.191 40.479 -1.288
RESID 25 (D): H 8.067 8.067 7.866 0.201
RESID 26 (G): N 109.208 109.208 108.818 0.390
RESID 26 (G): C 175.132 175.132 174.822 0.310
RESID 26 (G): CA 46.874 46.874 45.536 1.338
RESID 26 (G): H 7.698 7.698 7.831 -0.133
RESID 27 (D): N 120.603 120.603 119.659 0.944
RESID 27 (D): HA 4.523 4.523 4.653 -0.130
RESID 27 (D): C 177.452 177.452 177.618 -0.166
RESID 27 (D): CA 53.493 53.493 53.101 0.392
RESID 27 (D): CB 40.248 40.248 41.336 -1.088
RESID 27 (D): H 8.397 8.397 8.712 -0.315
RESID 28 (G): N 113.187 113.187 109.808 3.379
RESID 28 (G): C 173.679 173.679 173.868 -0.189
RESID 28 (G): CA 45.181 45.181 45.427 -0.246
RESID 28 (G): H 10.648 10.648 8.298 2.350
RESID 29 (T): N 112.865 112.865 110.769 2.096
RESID 29 (T): HA 5.310 5.310 5.266 0.044
RESID 29 (T): C 172.872 172.872 173.249 -0.377
RESID 29 (T): CA 59.764 59.764 61.125 -1.361
RESID 29 (T): CB 72.319 72.319 71.638 0.681
RESID 29 (T): H 8.144 8.144 8.460 -0.316
RESID 30 (I): N 127.035 127.035 127.514 -0.479
RESID 30 (I): HA 4.980 4.980 4.604 0.376
RESID 30 (I): C 176.072 176.072 176.514 -0.442
RESID 30 (I): CA 60.144 60.144 60.540 -0.396
RESID 30 (I): CB 39.302 39.302 37.760 1.542
RESID 30 (I): H 9.821 9.821 9.034 0.787
RESID 31 (T): N 116.509 116.509 119.161 -2.652
RESID 31 (T): HA 4.800 4.800 4.723 0.077
RESID 31 (T): C 176.542 176.542 176.451 0.091
RESID 31 (T): CA 59.396 59.396 60.316 -0.920
RESID 31 (T): CB 72.162 72.162 70.472 1.690
RESID 31 (T): H 8.469 8.469 8.849 -0.380
RESID 32 (T): N 112.790 112.790 112.419 0.371
RESID 32 (T): HA 3.803 3.803 3.945 -0.142
RESID 32 (T): C 177.188 177.188 176.397 0.791
RESID 32 (T): CA 66.253 66.253 66.412 -0.159
RESID 32 (T): CB 67.459 67.459 68.415 -0.956
RESID 32 (T): H 9.128 9.128 8.906 0.222
RESID 33 (K): N 120.844 120.844 121.159 -0.315
RESID 33 (K): HA 4.148 4.148 4.059 0.089
RESID 33 (K): C 179.880 179.880 178.748 1.132
RESID 33 (K): CA 58.939 58.939 59.121 -0.182
RESID 33 (K): CB 32.235 32.235 31.991 0.244
RESID 33 (K): H 7.695 7.695 7.951 -0.256
RESID 34 (E): N 121.463 121.463 119.015 2.448
RESID 34 (E): HA 4.068 4.068 4.135 -0.067
RESID 34 (E): C 179.140 179.140 179.329 -0.189
RESID 34 (E): CA 59.139 59.139 58.943 0.196
RESID 34 (E): CB 29.545 29.545 29.656 -0.111
RESID 34 (E): H 7.687 7.687 7.602 0.085
RESID 35 (L): N 120.583 120.583 120.726 -0.143
RESID 35 (L): HA 4.123 4.123 4.336 -0.213
RESID 35 (L): C 178.934 178.934 179.437 -0.503
RESID 35 (L): CA 57.827 57.827 57.950 -0.123
RESID 35 (L): CB 42.380 42.380 41.845 0.535
RESID 35 (L): H 8.745 8.745 8.594 0.151
RESID 36 (G): N 128.127 128.127 104.462 23.665
RESID 36 (G): C 175.177 175.177 176.068 -0.891
RESID 36 (G): CA 48.003 48.003 47.153 0.850
RESID 36 (G): H 8.670 8.670 8.296 0.374
RESID 37 (T): N 117.925 117.925 118.345 -0.420
RESID 37 (T): HA 3.938 3.938 4.205 -0.267
RESID 37 (T): C 177.137 177.137 176.187 0.950
RESID 37 (T): CA 66.648 66.648 65.946 0.702
RESID 37 (T): CB 68.383 68.383 68.985 -0.602
RESID 37 (T): H 7.930 7.930 7.531 0.399
RESID 38 (V): N 122.046 122.046 122.464 -0.418
RESID 38 (V): HA 3.523 3.523 3.548 -0.025
RESID 38 (V): C 179.243 179.243 178.010 1.233
RESID 38 (V): CA 65.962 65.962 66.526 -0.564
RESID 38 (V): CB 31.070 31.070 30.900 0.170
RESID 38 (V): H 7.643 7.643 7.898 -0.255
RESID 39 (M): N 118.442 118.442 117.450 0.992
RESID 39 (M): HA 4.133 4.133 4.047 0.086
RESID 39 (M): C 179.125 179.125 178.050 1.075
RESID 39 (M): CA 58.886 58.886 58.238 0.648
RESID 39 (M): CB 31.211 31.211 31.676 -0.465
RESID 39 (M): H 8.497 8.497 8.205 0.292
RESID 40 (R): N 118.929 118.929 118.860 0.069
RESID 40 (R): HA 4.833 4.833 4.284 0.549
RESID 40 (R): C 181.224 181.224 179.002 2.222
RESID 40 (R): CA 58.886 58.886 59.308 -0.422
RESID 40 (R): CB 28.835 28.835 29.959 -1.124
RESID 40 (R): H 8.536 8.536 7.880 0.656
RESID 41 (S): N 118.832 118.832 115.394 3.438
RESID 41 (S): HA 4.425 4.425 4.305 0.120
RESID 41 (S): C 174.839 174.839 175.791 -0.952
RESID 41 (S): CA 61.249 61.249 60.710 0.539
RESID 41 (S): CB 62.464 62.464 63.141 -0.677
RESID 41 (S): H 7.925 7.925 7.725 0.200
RESID 42 (L): N 120.676 120.676 119.506 1.170
RESID 42 (L): HA 4.517 4.517 4.225 0.292
RESID 42 (L): C 177.540 177.540 177.235 0.305
RESID 42 (L): CA 54.232 54.232 55.053 -0.821
RESID 42 (L): CB 41.670 41.670 41.602 0.068
RESID 42 (L): H 7.395 7.395 7.460 -0.065
RESID 43 (G): N 106.840 106.840 105.563 1.277
RESID 43 (G): C 174.384 174.384 174.627 -0.243
RESID 43 (G): CA 45.308 45.308 44.572 0.736
RESID 43 (G): H 7.885 7.885 7.555 0.330
RESID 44 (Q): N 118.414 118.414 120.802 -2.388
RESID 44 (Q): HA 4.502 4.502 4.429 0.073
RESID 44 (Q): C 174.134 174.134 174.814 -0.680
RESID 44 (Q): CA 54.184 54.184 54.880 -0.696
RESID 44 (Q): CB 30.274 30.274 30.459 -0.185
RESID 44 (Q): H 7.805 7.805 7.830 -0.025
RESID 45 (N): N 116.265 116.265 118.880 -2.615
RESID 45 (N): HA 5.201 5.201 5.063 0.138
RESID 45 (N): CA 50.957 50.957 51.617 -0.660
RESID 45 (N): CB 38.909 38.909 39.688 -0.779
RESID 45 (N): H 8.733 8.733 8.592 0.141
RESID 46 (P): HA 4.787 4.787 4.923 -0.136
RESID 46 (P): C 177.745 177.745 176.071 1.674
RESID 46 (P): CA 62.105 62.105 62.006 0.099
RESID 46 (P): CB 31.703 31.703 33.285 -1.582
RESID 47 (T): N 112.958 112.958 113.752 -0.794
RESID 47 (T): HA 4.451 4.451 4.572 -0.121
RESID 47 (T): C 175.159 175.159 176.035 -0.876
RESID 47 (T): CA 60.078 60.078 59.375 0.703
RESID 47 (T): CB 71.001 71.001 71.422 -0.421
RESID 47 (T): H 8.767 8.767 8.524 0.243
RESID 48 (E): N 120.607 120.607 125.392 -4.785
RESID 48 (E): HA 4.006 4.006 4.036 -0.030
RESID 48 (E): C 178.949 178.949 178.090 0.859
RESID 48 (E): CA 59.741 59.741 60.173 -0.432
RESID 48 (E): CB 28.692 28.692 29.335 -0.643
RESID 48 (E): H 8.824 8.824 8.946 -0.122
RESID 49 (A): N 120.678 120.678 121.947 -1.269
RESID 49 (A): HA 4.119 4.119 3.998 0.121
RESID 49 (A): C 180.226 180.226 179.632 0.594
RESID 49 (A): CA 54.716 54.716 54.950 -0.234
RESID 49 (A): CB 17.873 17.873 18.282 -0.409
RESID 49 (A): H 8.279 8.279 7.571 0.708
RESID 50 (E): N 118.703 118.703 118.269 0.434
RESID 50 (E): HA 4.052 4.052 4.075 -0.023
RESID 50 (E): C 180.182 180.182 179.192 0.990
RESID 50 (E): CA 58.857 58.857 58.787 0.070
RESID 50 (E): CB 29.368 29.368 29.633 -0.265
RESID 50 (E): H 7.712 7.712 7.847 -0.135
RESID 51 (L): N 120.420 120.420 118.595 1.825
RESID 51 (L): HA 4.094 4.094 4.131 -0.037
RESID 51 (L): C 178.494 178.494 179.398 -0.904
RESID 51 (L): CA 57.679 57.679 56.516 1.163
RESID 51 (L): CB 42.056 42.056 40.517 1.540
RESID 51 (L): H 8.192 8.192 7.456 0.736
RESID 52 (Q): N 118.200 118.200 119.209 -1.009
RESID 52 (Q): HA 3.838 3.838 3.965 -0.127
RESID 52 (Q): C 178.518 178.518 178.104 0.414
RESID 52 (Q): CA 58.197 58.197 58.957 -0.760
RESID 52 (Q): CB 27.904 27.904 28.100 -0.196
RESID 52 (Q): H 8.212 8.212 7.852 0.360
RESID 53 (D): N 119.922 119.922 119.650 0.272
RESID 53 (D): HA 4.430 4.430 4.458 -0.028
RESID 53 (D): C 178.635 178.635 178.569 0.066
RESID 53 (D): CA 57.262 57.262 57.227 0.035
RESID 53 (D): CB 39.962 39.962 40.634 -0.672
RESID 53 (D): H 8.108 8.108 7.735 0.373
RESID 54 (M): N 119.290 119.290 118.461 0.829
RESID 54 (M): HA 4.044 4.044 4.512 -0.468
RESID 54 (M): C 178.876 178.876 179.147 -0.271
RESID 54 (M): CA 59.108 59.108 58.823 0.285
RESID 54 (M): CB 32.930 32.930 32.663 0.267
RESID 54 (M): H 7.865 7.865 7.376 0.489
RESID 55 (I): N 118.056 118.056 121.325 -3.269
RESID 55 (I): HA 3.515 3.515 3.655 -0.140
RESID 55 (I): C 177.760 177.760 177.634 0.126
RESID 55 (I): CA 64.480 64.480 65.028 -0.548
RESID 55 (I): CB 36.980 36.980 38.065 -1.085
RESID 55 (I): H 7.710 7.710 7.618 0.092
RESID 56 (N): N 117.688 117.688 116.551 1.137
RESID 56 (N): HA 4.392 4.392 4.447 -0.056
RESID 56 (N): C 177.393 177.393 177.010 0.383
RESID 56 (N): CA 55.586 55.586 55.712 -0.126
RESID 56 (N): CB 37.655 37.655 37.971 -0.316
RESID 56 (N): H 8.606 8.606 8.104 0.502
RESID 57 (E): N 116.316 116.316 118.110 -1.794
RESID 57 (E): HA 4.043 4.043 4.160 -0.117
RESID 57 (E): C 177.569 177.569 177.944 -0.375
RESID 57 (E): CA 58.632 58.632 58.469 0.163
RESID 57 (E): CB 30.099 30.099 30.263 -0.164
RESID 57 (E): H 7.580 7.580 7.991 -0.411
RESID 58 (V): N 108.390 108.390 111.742 -3.352
RESID 58 (V): HA 4.482 4.482 4.067 0.415
RESID 58 (V): C 175.749 175.749 175.747 0.002
RESID 58 (V): CA 60.417 60.417 62.529 -2.112
RESID 58 (V): CB 32.366 32.366 32.041 0.325
RESID 58 (V): H 7.219 7.219 7.277 -0.058
RESID 59 (D): N 121.728 121.728 121.413 0.315
RESID 59 (D): HA 4.642 4.642 4.814 -0.172
RESID 59 (D): C 176.219 176.219 176.011 0.208
RESID 59 (D): CA 53.468 53.468 54.308 -0.840
RESID 59 (D): CB 39.865 39.865 41.066 -1.201
RESID 59 (D): H 7.674 7.674 7.624 0.050
RESID 60 (A): N 109.214 109.214 130.137 -20.923
RESID 60 (A): HA 4.216 4.216 4.173 0.043
RESID 60 (A): C 178.626 178.626 178.375 0.251
RESID 60 (A): CA 53.985 53.985 53.835 0.150
RESID 60 (A): CB 19.146 19.146 19.464 -0.318
RESID 60 (A): H 8.481 8.481 8.325 0.156
RESID 61 (D): N 113.667 113.667 118.422 -4.755
RESID 61 (D): HA 4.623 4.623 4.530 0.093
RESID 61 (D): C 177.848 177.848 177.875 -0.027
RESID 61 (D): CA 52.411 52.411 53.920 -1.509
RESID 61 (D): CB 39.551 39.551 40.857 -1.306
RESID 61 (D): H 8.158 8.158 8.174 -0.016
RESID 62 (G): N 108.314 108.314 108.946 -0.632
RESID 62 (G): C 174.933 174.933 175.026 -0.093
RESID 62 (G): CA 46.942 46.942 45.400 1.542
RESID 62 (G): H 7.585 7.585 8.363 -0.778
RESID 63 (N): N 118.384 118.384 118.374 0.010
RESID 63 (N): HA 4.657 4.657 4.770 -0.113
RESID 63 (N): C 176.835 176.835 176.678 0.157
RESID 63 (N): CA 52.223 52.223 52.420 -0.197
RESID 63 (N): CB 37.366 37.366 39.555 -2.189
RESID 63 (N): H 8.086 8.086 8.689 -0.603
RESID 64 (G): N 113.412 113.412 110.130 3.282
RESID 64 (G): C 173.254 173.254 173.329 -0.075
RESID 64 (G): CA 45.397 45.397 45.414 -0.017
RESID 64 (G): H 10.618 10.618 8.696 1.922
RESID 65 (T): N 108.877 108.877 113.641 -4.764
RESID 65 (T): HA 4.766 4.766 4.639 0.127
RESID 65 (T): C 173.195 173.195 173.286 -0.091
RESID 65 (T): CA 59.301 59.301 61.450 -2.149
RESID 65 (T): CB 71.695 71.695 72.609 -0.914
RESID 65 (T): H 7.684 7.684 8.121 -0.437
RESID 66 (I): N 123.673 123.673 124.127 -0.454
RESID 66 (I): HA 5.190 5.190 4.399 0.791
RESID 66 (I): C 175.529 175.529 174.929 0.600
RESID 66 (I): CA 59.684 59.684 61.170 -1.486
RESID 66 (I): CB 39.417 39.417 39.242 0.175
RESID 66 (I): H 8.912 8.912 8.422 0.490
RESID 67 (D): N 128.135 128.135 126.791 1.344
RESID 67 (D): HA 5.384 5.384 5.187 0.197
RESID 67 (D): C 176.322 176.322 176.539 -0.217
RESID 67 (D): CA 51.843 51.843 51.649 0.194
RESID 67 (D): CB 41.787 41.787 44.101 -2.314
RESID 67 (D): H 8.824 8.824 8.742 0.082
RESID 68 (F): N 118.627 118.627 123.175 -4.548
RESID 68 (F): HA 4.024 4.024 4.032 -0.008
RESID 68 (F): CA 63.170 63.170 62.224 0.946
RESID 68 (F): CB 35.601 35.601 36.853 -1.252
RESID 68 (F): H 8.943 8.943 8.943 0.000
RESID 69 (P): HA 3.876 3.876 3.860 0.016
RESID 69 (P): C 180.037 180.037 178.583 1.454
RESID 69 (P): CA 66.392 66.392 65.686 0.706
RESID 69 (P): CB 30.374 30.374 31.008 -0.634
RESID 70 (E): N 117.615 117.615 117.933 -0.318
RESID 70 (E): HA 4.108 4.108 4.098 0.010
RESID 70 (E): C 178.773 178.773 178.926 -0.153
RESID 70 (E): CA 58.566 58.566 58.613 -0.047
RESID 70 (E): CB 29.026 29.026 29.136 -0.110
RESID 70 (E): H 7.969 7.969 7.680 0.289
RESID 71 (F): N 123.460 123.460 121.876 1.584
RESID 71 (F): HA 3.974 3.974 4.211 -0.237
RESID 71 (F): C 177.041 177.041 176.487 0.554
RESID 71 (F): CA 61.027 61.027 61.157 -0.131
RESID 71 (F): CB 39.707 39.707 39.440 0.267
RESID 71 (F): H 8.861 8.861 8.073 0.788
RESID 72 (L): N 118.749 118.749 119.642 -0.893
RESID 72 (L): HA 3.368 3.368 3.363 0.005
RESID 72 (L): C 178.949 178.949 178.944 0.005
RESID 72 (L): CA 57.596 57.596 57.913 -0.317
RESID 72 (L): CB 40.742 40.742 40.072 0.670
RESID 72 (L): H 8.411 8.411 7.518 0.893
RESID 73 (T): N 115.213 115.213 110.073 5.140
RESID 73 (T): HA 3.753 3.753 3.785 -0.032
RESID 73 (T): C 175.955 175.955 176.482 -0.527
RESID 73 (T): CA 66.313 66.313 65.143 1.170
RESID 73 (T): CB 68.075 68.075 68.939 -0.864
RESID 73 (T): H 7.522 7.522 7.341 0.181
RESID 74 (M): N 121.455 121.455 123.104 -1.649
RESID 74 (M): HA 3.773 3.773 4.086 -0.313
RESID 74 (M): C 178.098 178.098 178.162 -0.064
RESID 74 (M): CA 58.603 58.603 58.091 0.512
RESID 74 (M): CB 32.905 32.905 32.472 0.433
RESID 74 (M): H 7.783 7.783 7.654 0.129
RESID 75 (M): N 116.557 116.557 116.147 0.410
RESID 75 (M): HA 3.998 3.998 4.299 -0.301
RESID 75 (M): C 178.700 178.700 177.955 0.745
RESID 75 (M): CA 55.472 55.472 57.874 -2.402
RESID 75 (M): CB 30.693 30.693 31.773 -1.080
RESID 75 (M): H 8.077 8.077 7.964 0.113
RESID 76 (A): N 122.410 122.410 121.797 0.613
RESID 76 (A): HA 4.089 4.089 4.000 0.089
RESID 76 (A): C 179.683 179.683 178.801 0.882
RESID 76 (A): CA 54.376 54.376 53.819 0.557
RESID 76 (A): CB 17.779 17.779 17.809 -0.030
RESID 76 (A): H 8.303 8.303 7.695 0.608
RESID 77 (R): N 116.451 116.451 118.290 -1.839
RESID 77 (R): HA 4.102 4.102 4.102 -0.000
RESID 77 (R): C 177.701 177.701 177.533 0.168
RESID 77 (R): CA 58.042 58.042 58.468 -0.426
RESID 77 (R): CB 30.008 30.008 30.280 -0.272
RESID 77 (R): H 7.622 7.622 7.476 0.146
RESID 78 (K): N 118.021 118.021 117.401 0.620
RESID 78 (K): HA 4.239 4.239 4.389 -0.150
RESID 78 (K): C 177.525 177.525 177.028 0.497
RESID 78 (K): CA 56.721 56.721 56.473 0.248
RESID 78 (K): CB 32.213 32.213 32.916 -0.703
RESID 78 (K): H 7.577 7.577 7.506 0.071
RESID 79 (M): N 118.929 118.929 119.326 -0.397
RESID 79 (M): HA 4.351 4.351 4.407 -0.056
RESID 79 (M): C 176.322 176.322 175.847 0.475
RESID 79 (M): CA 56.345 56.345 56.940 -0.595
RESID 79 (M): CB 32.946 32.946 31.848 1.098
RESID 79 (M): H 7.772 7.772 7.154 0.618
RESID 80 (K): N 120.686 120.686 118.821 1.865
RESID 80 (K): HA 4.327 4.327 4.444 -0.117
RESID 80 (K): C 176.395 176.395 177.630 -1.235
RESID 80 (K): CA 56.144 56.144 57.793 -1.649
RESID 80 (K): CB 32.808 32.808 32.738 0.070
RESID 80 (K): H 7.955 7.955 7.872 0.083
RESID 81 (D): N 121.721 121.721 120.402 1.319
RESID 81 (D): HA 4.689 4.689 4.413 0.276
RESID 81 (D): C 176.644 176.644 177.476 -0.832
RESID 81 (D): CA 54.286 54.286 57.087 -2.801
RESID 81 (D): CB 40.793 40.793 40.897 -0.104
RESID 81 (D): H 8.341 8.341 8.036 0.305
RESID 82 (T): N 114.594 114.594 112.497 2.097
RESID 82 (T): HA 4.323 4.323 4.465 -0.142
RESID 82 (T): C 174.584 174.584 175.749 -1.165
RESID 82 (T): CA 61.955 61.955 63.976 -2.021
RESID 82 (T): CB 69.586 69.586 69.887 -0.301
RESID 82 (T): H 8.123 8.123 8.291 -0.168
RESID 83 (D): N 123.126 123.126 123.464 -0.338
RESID 83 (D): HA 4.699 4.699 4.488 0.211
RESID 83 (D): C 176.674 176.674 178.005 -1.331
RESID 83 (D): CA 54.491 54.491 56.974 -2.483
RESID 83 (D): CB 41.040 41.040 40.310 0.730
RESID 83 (D): H 8.439 8.439 8.722 -0.283
RESID 84 (S): N 116.982 116.982 115.910 1.072
RESID 84 (S): HA 4.458 4.458 4.137 0.321
RESID 84 (S): C 175.393 175.393 176.150 -0.757
RESID 84 (S): CA 58.943 58.943 61.412 -2.469
RESID 84 (S): CB 63.550 63.550 63.055 0.495
RESID 84 (S): H 8.418 8.418 8.257 0.161
RESID 85 (E): N 122.632 122.632 120.763 1.869
RESID 85 (E): HA 4.211 4.211 4.042 0.169
RESID 85 (E): C 177.716 177.716 178.217 -0.501
RESID 85 (E): CA 58.539 58.539 58.932 -0.393
RESID 85 (E): CB 29.227 29.227 29.059 0.168
RESID 85 (E): H 8.504 8.504 7.893 0.611
RESID 86 (E): N 119.077 119.077 119.215 -0.138
RESID 86 (E): HA 4.061 4.061 3.990 0.071
RESID 86 (E): C 178.885 178.885 178.676 0.209
RESID 86 (E): CA 59.365 59.365 58.949 0.416
RESID 86 (E): CB 29.065 29.065 28.935 0.130
RESID 86 (E): H 8.333 8.333 8.242 0.091
RESID 87 (E): N 119.138 119.138 120.165 -1.027
RESID 87 (E): HA 4.146 4.146 4.136 0.010
RESID 87 (E): C 179.823 179.823 178.845 0.978
RESID 87 (E): CA 58.910 58.910 58.705 0.205
RESID 87 (E): CB 29.266 29.266 29.754 -0.488
RESID 87 (E): H 8.130 8.130 7.727 0.403
RESID 88 (L): N 122.103 122.103 121.156 0.947
RESID 88 (L): HA 4.391 4.391 4.220 0.171
RESID 88 (L): C 178.905 178.905 178.801 0.104
RESID 88 (L): CA 57.716 57.716 58.055 -0.339
RESID 88 (L): CB 41.861 41.861 41.955 -0.094
RESID 88 (L): H 8.152 8.152 7.659 0.493
RESID 89 (R): N 120.092 120.092 118.714 1.378
RESID 89 (R): HA 4.050 4.050 3.789 0.261
RESID 89 (R): C 179.507 179.507 178.780 0.727
RESID 89 (R): CA 59.411 59.411 59.874 -0.463
RESID 89 (R): CB 29.460 29.460 29.717 -0.257
RESID 89 (R): H 8.499 8.499 8.145 0.354
RESID 90 (E): N 119.315 119.315 119.537 -0.222
RESID 90 (E): HA 4.167 4.167 4.119 0.048
RESID 90 (E): C 178.068 178.068 178.477 -0.409
RESID 90 (E): CA 58.590 58.590 59.020 -0.430
RESID 90 (E): CB 28.929 28.929 29.746 -0.817
RESID 90 (E): H 8.040 8.040 7.867 0.173
RESID 91 (A): N 121.794 121.794 122.843 -1.049
RESID 91 (A): HA 4.211 4.211 4.110 0.101
RESID 91 (A): C 179.855 179.855 179.211 0.644
RESID 91 (A): CA 54.726 54.726 55.175 -0.449
RESID 91 (A): CB 17.570 17.570 18.387 -0.818
RESID 91 (A): H 7.996 7.996 8.100 -0.104
RESID 92 (F): N 119.368 119.368 119.479 -0.111
RESID 92 (F): HA 3.130 3.130 3.839 -0.709
RESID 92 (F): C 176.454 176.454 177.208 -0.754
RESID 92 (F): CA 61.232 61.232 61.193 0.039
RESID 92 (F): CB 38.927 38.927 39.204 -0.277
RESID 92 (F): H 8.360 8.360 8.381 -0.021
RESID 93 (R): N 117.178 117.178 119.237 -2.059
RESID 93 (R): HA 3.865 3.865 3.941 -0.076
RESID 93 (R): C 178.421 178.421 177.950 0.471
RESID 93 (R): CA 58.841 58.841 58.380 0.461
RESID 93 (R): CB 29.906 29.906 29.693 0.213
RESID 93 (R): H 7.895 7.895 7.390 0.505
RESID 94 (V): N 115.719 115.719 118.429 -2.710
RESID 94 (V): HA 3.600 3.600 3.561 0.039
RESID 94 (V): C 177.334 177.334 178.567 -1.233
RESID 94 (V): CA 65.032 65.032 66.359 -1.327
RESID 94 (V): CB 31.544 31.544 31.532 0.012
RESID 94 (V): H 7.541 7.541 7.931 -0.390
RESID 95 (E): N 117.921 117.921 117.415 0.506
RESID 95 (E): HA 4.008 4.008 4.050 -0.042
RESID 95 (E): C 176.953 176.953 177.587 -0.634
RESID 95 (E): CA 58.256 58.256 58.668 -0.412
RESID 95 (E): CB 28.687 28.687 29.689 -1.002
RESID 95 (E): H 7.011 7.011 7.899 -0.888
RESID 96 (D): N 117.365 117.365 119.659 -2.294
RESID 96 (D): HA 4.450 4.450 4.885 -0.435
RESID 96 (D): C 177.202 177.202 176.363 0.839
RESID 96 (D): CA 51.473 51.473 52.291 -0.818
RESID 96 (D): CB 38.074 38.074 39.389 -1.315
RESID 96 (D): H 7.626 7.626 7.549 0.077
RESID 97 (K): N 124.733 124.733 120.946 3.787
RESID 97 (K): HA 3.901 3.901 3.927 -0.026
RESID 97 (K): C 178.333 178.333 177.963 0.370
RESID 97 (K): CA 58.605 58.605 59.371 -0.766
RESID 97 (K): CB 32.430 32.430 32.462 -0.032
RESID 97 (K): H 7.357 7.357 7.480 -0.123
RESID 98 (D): N 114.048 114.048 116.185 -2.137
RESID 98 (D): HA 4.568 4.568 4.396 0.172
RESID 98 (D): C 177.775 177.775 177.379 0.396
RESID 98 (D): CA 52.657 52.657 54.062 -1.405
RESID 98 (D): CB 39.593 39.593 39.682 -0.089
RESID 98 (D): H 8.352 8.352 8.228 0.124
RESID 99 (G): N 109.454 109.454 109.468 -0.014
RESID 99 (G): C 175.082 175.082 174.914 0.168
RESID 99 (G): CA 46.827 46.827 45.733 1.094
RESID 99 (G): H 7.828 7.828 7.764 0.064
RESID 100 (N): N 119.607 119.607 118.228 1.379
RESID 100 (N): HA 4.635 4.635 4.754 -0.119
RESID 100 (N): C 175.969 175.969 176.477 -0.508
RESID 100 (N): CA 52.483 52.483 52.593 -0.110
RESID 100 (N): CB 37.881 37.881 39.402 -1.521
RESID 100 (N): H 8.334 8.334 8.411 -0.077
RESID 101 (G): N 113.007 113.007 107.607 5.400
RESID 101 (G): C 172.314 172.314 173.016 -0.702
RESID 101 (G): CA 44.682 44.682 44.975 -0.293
RESID 101 (G): H 10.640 10.640 8.069 2.571
RESID 102 (Y): N 115.913 115.913 116.226 -0.313
RESID 102 (Y): HA 5.186 5.186 5.780 -0.594
RESID 102 (Y): C 174.736 174.736 173.932 0.804
RESID 102 (Y): CA 55.662 55.662 54.852 0.810
RESID 102 (Y): CB 42.801 42.801 41.085 1.716
RESID 102 (Y): H 7.610 7.610 7.714 -0.104
RESID 103 (I): N 127.698 127.698 123.014 4.684
RESID 103 (I): HA 4.816 4.816 4.692 0.124
RESID 103 (I): C 175.634 175.634 176.282 -0.648
RESID 103 (I): CA 60.438 60.438 59.288 1.151
RESID 103 (I): CB 38.919 38.919 38.356 0.563
RESID 103 (I): H 10.228 10.228 8.375 1.853
RESID 104 (S): N 123.581 123.581 122.169 1.412
RESID 104 (S): HA 4.849 4.849 5.388 -0.539
RESID 104 (S): C 175.191 175.191 175.364 -0.173
RESID 104 (S): CA 55.499 55.499 56.328 -0.829
RESID 104 (S): CB 66.371 66.371 66.429 -0.058
RESID 104 (S): H 8.947 8.947 8.570 0.377
RESID 105 (A): N 122.829 122.829 123.849 -1.020
RESID 105 (A): HA 3.929 3.929 4.033 -0.104
RESID 105 (A): C 179.272 179.272 178.697 0.575
RESID 105 (A): CA 55.660 55.660 55.459 0.201
RESID 105 (A): CB 17.683 17.683 18.258 -0.574
RESID 105 (A): H 9.251 9.251 9.048 0.203
RESID 106 (A): N 118.442 118.442 120.015 -1.573
RESID 106 (A): HA 4.037 4.037 4.035 0.002
RESID 106 (A): C 181.180 181.180 179.706 1.474
RESID 106 (A): CA 54.841 54.841 54.723 0.118
RESID 106 (A): CB 18.043 18.043 18.231 -0.188
RESID 106 (A): H 8.209 8.209 8.226 -0.017
RESID 107 (E): N 118.406 118.406 119.369 -0.963
RESID 107 (E): HA 3.992 3.992 3.979 0.013
RESID 107 (E): C 179.272 179.272 179.107 0.165
RESID 107 (E): CA 59.141 59.141 59.146 -0.005
RESID 107 (E): CB 28.756 28.756 29.452 -0.696
RESID 107 (E): H 7.752 7.752 7.517 0.235
RESID 108 (L): N 122.413 122.413 119.526 2.887
RESID 108 (L): HA 4.072 4.072 3.977 0.095
RESID 108 (L): C 178.553 178.553 179.025 -0.472
RESID 108 (L): CA 57.292 57.292 57.969 -0.677
RESID 108 (L): CB 41.443 41.443 41.569 -0.126
RESID 108 (L): H 8.793 8.793 8.015 0.778
RESID 109 (R): N 118.074 118.074 118.658 -0.584
RESID 109 (R): HA 3.857 3.857 3.965 -0.108
RESID 109 (R): C 179.140 179.140 179.093 0.047
RESID 109 (R): CA 59.786 59.786 59.592 0.194
RESID 109 (R): CB 29.824 29.824 30.066 -0.242
RESID 109 (R): H 8.421 8.421 7.776 0.645
RESID 110 (I): N 120.191 120.191 120.145 0.046
RESID 110 (I): HA 3.787 3.787 3.864 -0.077
RESID 110 (I): C 177.804 177.804 177.572 0.232
RESID 110 (I): CA 64.553 64.553 64.035 0.518
RESID 110 (I): CB 38.058 38.058 38.363 -0.305
RESID 110 (I): H 7.401 7.401 7.508 -0.107
RESID 111 (V): N 120.330 120.330 120.653 -0.323
RESID 111 (V): HA 3.763 3.763 3.753 0.010
RESID 111 (V): C 178.802 178.802 177.546 1.256
RESID 111 (V): CA 65.690 65.690 65.541 0.149
RESID 111 (V): CB 31.592 31.592 31.936 -0.345
RESID 111 (V): H 7.907 7.907 7.803 0.104
RESID 112 (M): N 116.794 116.794 118.040 -1.246
RESID 112 (M): HA 4.396 4.396 4.271 0.125
RESID 112 (M): C 178.890 178.890 178.600 0.290
RESID 112 (M): CA 56.719 56.719 57.151 -0.432
RESID 112 (M): CB 30.384 30.384 30.983 -0.599
RESID 112 (M): H 8.355 8.355 8.209 0.146
RESID 113 (T): N 117.282 117.282 115.196 2.086
RESID 113 (T): HA 4.187 4.187 3.987 0.200
RESID 113 (T): C 178.112 178.112 176.450 1.662
RESID 113 (T): CA 65.902 65.902 67.007 -1.105
RESID 113 (T): CB 68.642 68.642 68.237 0.405
RESID 113 (T): H 8.314 8.314 7.786 0.528
RESID 114 (N): N 122.220 122.220 118.631 3.589
RESID 114 (N): HA 4.592 4.592 4.556 0.036
RESID 114 (N): C 176.644 176.644 177.258 -0.614
RESID 114 (N): CA 55.154 55.154 54.902 0.252
RESID 114 (N): CB 37.596 37.596 38.815 -1.218
RESID 114 (N): H 8.483 8.483 7.642 0.841
RESID 115 (R): N 117.970 117.970 117.960 0.010
RESID 115 (R): HA 4.429 4.429 4.312 0.117
RESID 115 (R): C 176.366 176.366 177.203 -0.837
RESID 115 (R): CA 56.399 56.399 56.256 0.143
RESID 115 (R): CB 30.500 30.500 30.090 0.410
RESID 115 (R): H 7.776 7.776 8.164 -0.388
RESID 116 (G): N 107.547 107.547 106.592 0.955
RESID 116 (G): C 174.384 174.384 175.004 -0.620
RESID 116 (G): CA 45.207 45.207 45.546 -0.339
RESID 116 (G): H 7.968 7.968 7.970 -0.002
RESID 117 (E): N 119.975 119.975 119.259 0.716
RESID 117 (E): HA 4.406 4.406 4.570 -0.164
RESID 117 (E): C 175.558 175.558 175.855 -0.297
RESID 117 (E): CA 55.177 55.177 54.823 0.354
RESID 117 (E): CB 30.400 30.400 29.618 0.782
RESID 117 (E): H 7.934 7.934 8.060 -0.126
RESID 118 (K): N 124.035 124.035 119.239 4.796
RESID 118 (K): HA 4.404 4.404 4.112 0.292
RESID 118 (K): C 175.441 175.441 176.223 -0.782
RESID 118 (K): CA 55.267 55.267 56.954 -1.687
RESID 118 (K): CB 31.850 31.850 32.202 -0.352
RESID 118 (K): H 8.626 8.626 7.645 0.981
RESID 119 (L): N 124.745 124.745 123.503 1.242
RESID 119 (L): HA 4.770 4.770 4.640 0.130
RESID 119 (L): C 178.127 178.127 177.628 0.499
RESID 119 (L): CA 53.839 53.839 52.814 1.025
RESID 119 (L): CB 44.323 44.323 44.999 -0.676
RESID 119 (L): H 8.140 8.140 8.016 0.124
RESID 120 (T): N 114.555 114.555 116.550 -1.995
RESID 120 (T): HA 4.477 4.477 4.347 0.130
RESID 120 (T): C 175.514 175.514 175.579 -0.065
RESID 120 (T): CA 60.613 60.613 62.690 -2.077
RESID 120 (T): CB 70.902 70.902 69.933 0.969
RESID 120 (T): H 9.220 9.220 8.323 0.897
RESID 121 (D): N 121.128 121.128 123.246 -2.118
RESID 121 (D): HA 4.228 4.228 4.196 0.032
RESID 121 (D): C 178.655 178.655 178.441 0.214
RESID 121 (D): CA 57.752 57.752 57.413 0.339
RESID 121 (D): CB 39.315 39.315 40.473 -1.158
RESID 121 (D): H 8.921 8.921 8.806 0.115
RESID 122 (E): N 119.266 119.266 119.798 -0.532
RESID 122 (E): HA 4.119 4.119 4.072 0.047
RESID 122 (E): C 179.184 179.184 178.588 0.596
RESID 122 (E): CA 59.772 59.772 59.279 0.493
RESID 122 (E): CB 28.866 28.866 29.395 -0.529
RESID 122 (E): H 8.712 8.712 8.618 0.094
RESID 123 (E): N 120.455 120.455 117.337 3.118
RESID 123 (E): HA 4.023 4.023 4.372 -0.349
RESID 123 (E): C 180.123 180.123 178.979 1.144
RESID 123 (E): CA 59.090 59.090 58.757 0.333
RESID 123 (E): CB 30.213 30.213 29.553 0.660
RESID 123 (E): H 7.763 7.763 8.520 -0.757
RESID 124 (V): N 121.726 121.726 115.333 6.393
RESID 124 (V): HA 3.607 3.607 3.749 -0.142
RESID 124 (V): C 177.337 177.337 177.278 0.059
RESID 124 (V): CA 66.732 66.732 65.620 1.112
RESID 124 (V): CB 31.042 31.042 31.321 -0.279
RESID 124 (V): H 8.119 8.119 8.195 -0.076
RESID 125 (D): N 119.880 119.880 120.030 -0.150
RESID 125 (D): HA 4.351 4.351 4.411 -0.060
RESID 125 (D): C 179.323 179.323 178.158 1.165
RESID 125 (D): CA 57.375 57.375 57.387 -0.012
RESID 125 (D): CB 40.112 40.112 40.992 -0.880
RESID 125 (D): H 8.051 8.051 7.633 0.418
RESID 126 (E): N 119.798 119.798 119.643 0.155
RESID 126 (E): HA 4.021 4.021 4.007 0.014
RESID 126 (E): C 177.966 177.966 179.092 -1.126
RESID 126 (E): CA 58.973 58.973 59.300 -0.327
RESID 126 (E): CB 29.084 29.084 29.575 -0.491
RESID 126 (E): H 8.047 8.047 7.670 0.377
RESID 127 (M): N 119.443 119.443 118.103 1.340
RESID 127 (M): HA 4.137 4.137 4.154 -0.017
RESID 127 (M): C 179.859 179.859 178.853 1.006
RESID 127 (M): CA 59.137 59.137 59.163 -0.025
RESID 127 (M): CB 32.239 32.239 32.480 -0.241
RESID 127 (M): H 7.795 7.795 7.439 0.356
RESID 128 (I): N 120.667 120.667 119.557 1.110
RESID 128 (I): HA 3.521 3.521 3.695 -0.174
RESID 128 (I): C 177.657 177.657 177.903 -0.246
RESID 128 (I): CA 63.812 63.812 65.265 -1.453
RESID 128 (I): CB 35.987 35.987 37.462 -1.475
RESID 128 (I): H 8.158 8.158 7.641 0.517
RESID 129 (R): N 119.725 119.725 119.718 0.007
RESID 129 (R): HA 4.069 4.069 4.061 0.008
RESID 129 (R): C 178.920 178.920 177.704 1.216
RESID 129 (R): CA 59.615 59.615 58.853 0.762
RESID 129 (R): CB 29.882 29.882 30.284 -0.402
RESID 129 (R): H 8.270 8.270 7.669 0.601
RESID 130 (E): N 115.236 115.236 117.139 -1.903
RESID 130 (E): HA 4.094 4.094 4.158 -0.064
RESID 130 (E): C 177.349 177.349 178.364 -1.015
RESID 130 (E): CA 57.900 57.900 58.702 -0.802
RESID 130 (E): CB 29.823 29.823 29.755 0.068
RESID 130 (E): H 7.953 7.953 7.905 0.048
RESID 131 (T): N 112.585 112.585 113.223 -0.638
RESID 131 (T): HA 4.239 4.239 4.130 0.109
RESID 131 (T): C 174.149 174.149 174.270 -0.121
RESID 131 (T): CA 62.887 62.887 65.608 -2.720
RESID 131 (T): CB 69.337 69.337 69.759 -0.422
RESID 131 (T): H 7.465 7.465 7.697 -0.232
RESID 132 (D): N 121.237 121.237 119.502 1.735
RESID 132 (D): HA 4.478 4.478 4.963 -0.485
RESID 132 (D): C 175.777 175.777 177.190 -1.413
RESID 132 (D): CA 53.954 53.954 51.836 2.118
RESID 132 (D): CB 40.440 40.440 43.297 -2.857
RESID 132 (D): H 8.070 8.070 7.884 0.186
RESID 133 (I): N 127.244 127.244 117.664 9.580
RESID 133 (I): HA 3.976 3.976 4.141 -0.165
RESID 133 (I): C 177.628 177.628 175.909 1.719
RESID 133 (I): CA 62.866 62.866 62.740 0.126
RESID 133 (I): CB 38.478 38.478 38.267 0.211
RESID 133 (I): H 8.345 8.345 8.241 0.104
RESID 134 (D): N 116.893 116.893 119.403 -2.510
RESID 134 (D): HA 4.533 4.533 4.635 -0.102
RESID 134 (D): C 178.259 178.259 177.153 1.106
RESID 134 (D): CA 53.543 53.543 53.444 0.099
RESID 134 (D): CB 39.838 39.838 41.208 -1.369
RESID 134 (D): H 8.297 8.297 7.951 0.346
RESID 135 (G): N 108.287 108.287 108.244 0.043
RESID 135 (G): C 175.250 175.250 175.528 -0.278
RESID 135 (G): CA 47.097 47.097 46.221 0.876
RESID 135 (G): H 7.623 7.623 8.182 -0.559
RESID 136 (D): N 120.541 120.541 119.878 0.663
RESID 136 (D): HA 4.480 4.480 4.515 -0.035
RESID 136 (D): C 177.584 177.584 177.843 -0.259
RESID 136 (D): CA 53.375 53.375 53.270 0.105
RESID 136 (D): CB 39.893 39.893 40.796 -0.903
RESID 136 (D): H 8.290 8.290 8.312 -0.022
RESID 137 (G): N 112.490 112.490 108.546 3.944
RESID 137 (G): C 172.828 172.828 173.264 -0.436
RESID 137 (G): CA 45.470 45.470 45.329 0.141
RESID 137 (G): H 10.224 10.224 8.443 1.781
RESID 138 (Q): N 115.266 115.266 118.274 -3.008
RESID 138 (Q): HA 4.869 4.869 5.381 -0.512
RESID 138 (Q): C 174.677 174.677 174.923 -0.246
RESID 138 (Q): CA 52.786 52.786 54.227 -1.441
RESID 138 (Q): CB 31.743 31.743 33.015 -1.272
RESID 138 (Q): H 7.992 7.992 8.051 -0.059
RESID 139 (V): N 125.667 125.667 124.825 0.842
RESID 139 (V): HA 5.112 5.112 4.407 0.705
RESID 139 (V): C 175.763 175.763 174.968 0.795
RESID 139 (V): CA 61.679 61.679 61.130 0.549
RESID 139 (V): CB 33.532 33.532 32.967 0.565
RESID 139 (V): H 9.227 9.227 8.743 0.484
RESID 140 (N): N 128.431 128.431 125.785 2.646
RESID 140 (N): HA 5.274 5.274 5.629 -0.355
RESID 140 (N): C 175.079 175.079 176.077 -0.998
RESID 140 (N): CA 50.666 50.666 52.103 -1.438
RESID 140 (N): CB 38.227 38.227 41.642 -3.414
RESID 140 (N): H 9.360 9.360 8.951 0.409
RESID 141 (Y): N 119.146 119.146 122.692 -3.546
RESID 141 (Y): HA 3.386 3.386 3.730 -0.344
RESID 141 (Y): C 176.092 176.092 176.856 -0.764
RESID 141 (Y): CA 62.058 62.058 62.172 -0.114
RESID 141 (Y): CB 37.359 37.359 38.179 -0.820
RESID 141 (Y): H 8.451 8.451 9.029 -0.578
RESID 142 (E): N 118.431 118.431 118.719 -0.288
RESID 142 (E): HA 3.682 3.682 3.929 -0.247
RESID 142 (E): C 180.226 180.226 178.261 1.965
RESID 142 (E): CA 60.083 60.083 59.459 0.624
RESID 142 (E): CB 28.546 28.546 29.295 -0.749
RESID 142 (E): H 8.097 8.097 8.599 -0.502
RESID 143 (E): N 120.068 120.068 117.988 2.080
RESID 143 (E): HA 3.990 3.990 4.217 -0.227
RESID 143 (E): C 179.060 179.060 178.983 0.077
RESID 143 (E): CA 58.574 58.574 57.898 0.676
RESID 143 (E): CB 29.182 29.182 29.391 -0.209
RESID 143 (E): H 8.667 8.667 7.933 0.734
RESID 144 (F): N 123.392 123.392 122.976 0.416
RESID 144 (F): HA 3.967 3.967 4.240 -0.273
RESID 144 (F): C 176.982 176.982 176.817 0.165
RESID 144 (F): CA 61.446 61.446 60.937 0.509
RESID 144 (F): CB 39.695 39.695 39.665 0.030
RESID 144 (F): H 8.731 8.731 8.713 0.018
RESID 145 (V): N 119.201 119.201 115.116 4.085
RESID 145 (V): HA 3.193 3.193 3.523 -0.330
RESID 145 (V): C 179.228 179.228 177.756 1.472
RESID 145 (V): CA 66.662 66.662 64.941 1.721
RESID 145 (V): CB 31.284 31.284 30.478 0.806
RESID 145 (V): H 8.671 8.671 7.656 1.015
RESID 146 (Q): N 119.252 119.252 119.476 -0.224
RESID 146 (Q): HA 3.916 3.916 4.057 -0.141
RESID 146 (Q): C 177.825 177.825 177.382 0.443
RESID 146 (Q): CA 58.567 58.567 58.125 0.442
RESID 146 (Q): CB 27.820 27.820 27.864 -0.044
RESID 146 (Q): H 7.767 7.767 7.971 -0.204
RESID 147 (R): N 118.529 118.529 118.971 -0.442
RESID 147 (R): HA 4.172 4.172 4.178 -0.006
RESID 147 (R): C 178.112 178.112 177.620 0.492
RESID 147 (R): CA 57.509 57.509 57.562 -0.053
RESID 147 (R): CB 30.114 30.114 30.713 -0.599
RESID 147 (R): H 7.628 7.628 7.392 0.236
RESID 148 (M): N 115.755 115.755 114.722 1.033
RESID 148 (M): HA 4.304 4.304 4.384 -0.080
RESID 148 (M): C 177.628 177.628 177.555 0.073
RESID 148 (M): CA 55.489 55.489 56.481 -0.992
RESID 148 (M): CB 31.773 31.773 32.453 -0.680
RESID 148 (M): H 8.003 8.003 7.569 0.434
RESID 149 (T): N 110.062 110.062 113.033 -2.971
RESID 149 (T): HA 4.349 4.349 4.183 0.166
RESID 149 (T): C 174.149 174.149 174.629 -0.480
RESID 149 (T): CA 61.775 61.775 63.094 -1.319
RESID 149 (T): CB 69.780 69.780 68.982 0.798
RESID 149 (T): H 7.682 7.682 7.475 0.207
RESID 150 (A): N 126.503 126.503 124.379 2.124
RESID 150 (A): HA 4.330 4.330 4.017 0.313
RESID 150 (A): CA 52.535 52.535 52.671 -0.136
RESID 150 (A): CB 18.734 18.734 18.748 -0.014
RESID 150 (A): H 7.651 7.651 7.625 0.026
N HA C CA CB H
RESID 3 (M): 3.841 0.433 -0.271 -2.837 1.012 0.488
RESID 4 (A): 4.145 0.061 -0.777 0.006 -0.232 0.907
RESID 5 (D): -1.319 -0.107 -1.245 -1.101 -0.970 0.483
RESID 6 (Q): -0.982 -0.067 0.050 0.426 1.546 0.123
RESID 7 (L): 0.217 0.262 -0.191 -0.843 0.651 0.464
RESID 8 (T): 1.596 -0.074 0.368 -0.594 0.714 0.713
RESID 9 (E): -1.899 -0.149 0.801 0.282 -0.413 0.067
RESID 10 (E): 0.903 0.023 0.495 0.711 -0.056 -0.083
RESID 11 (Q): 0.665 -0.240 -0.525 0.034 -0.267 0.166
RESID 12 (I): -1.010 -0.303 -0.410 0.284 -0.334 0.096
RESID 13 (A): -0.701 0.150 1.253 -0.458 -0.462 -0.014
RESID 14 (E): 0.986 0.107 1.233 0.459 -0.263 0.146
RESID 15 (F): 2.000 0.341 0.421 -2.268 -1.695 0.184
RESID 16 (K): 3.490 0.093 0.898 0.768 -0.178 0.707
RESID 17 (E): 0.810 -0.134 0.853 0.570 -0.032 -0.172
RESID 18 (A): 0.037 0.096 -0.612 -0.082 -0.637 -0.093
RESID 19 (F): 0.756 -0.529 0.127 0.433 0.247 0.639
RESID 20 (S): -1.542 -0.113 -0.614 -1.143 -0.433 0.136
RESID 21 (L): 3.348 -0.385 0.449 0.027 -0.744 -0.213
RESID 22 (F): -4.991 -0.046 1.074 -1.181 0.646 -0.201
RESID 23 (D): -1.681 -0.157 0.431 -1.568 -1.757 -0.040
RESID 24 (K): -0.439 0.022 0.299 -0.298 0.179 -0.255
RESID 25 (D): -1.764 0.119 0.377 -1.667 -1.288 0.201
RESID 26 (G): 0.390 ----- 0.310 1.338 ----- -0.133
RESID 27 (D): 0.944 -0.130 -0.166 0.392 -1.088 -0.315
RESID 28 (G): 3.379 ----- -0.189 -0.246 ----- 2.350
RESID 29 (T): 2.096 0.044 -0.377 -1.361 0.681 -0.316
RESID 30 (I): -0.479 0.376 -0.442 -0.396 1.542 0.787
RESID 31 (T): -2.652 0.077 0.091 -0.920 1.690 -0.380
RESID 32 (T): 0.371 -0.142 0.791 -0.159 -0.956 0.222
RESID 33 (K): -0.315 0.089 1.132 -0.182 0.244 -0.256
RESID 34 (E): 2.448 -0.067 -0.189 0.196 -0.111 0.085
RESID 35 (L): -0.143 -0.213 -0.503 -0.123 0.535 0.151
RESID 36 (G): 23.665 ----- -0.891 0.850 ----- 0.374
RESID 37 (T): -0.420 -0.267 0.950 0.702 -0.602 0.399
RESID 38 (V): -0.418 -0.025 1.233 -0.564 0.170 -0.255
RESID 39 (M): 0.992 0.086 1.075 0.648 -0.465 0.292
RESID 40 (R): 0.069 0.549 2.222 -0.422 -1.124 0.656
RESID 41 (S): 3.438 0.120 -0.952 0.539 -0.677 0.200
RESID 42 (L): 1.170 0.292 0.305 -0.821 0.068 -0.065
RESID 43 (G): 1.277 ----- -0.243 0.736 ----- 0.330
RESID 44 (Q): -2.388 0.073 -0.680 -0.696 -0.185 -0.025
RESID 45 (N): -2.615 0.138 ----- -0.660 -0.779 0.141
RESID 46 (P): ----- -0.136 1.674 0.099 -1.582 -----
RESID 47 (T): -0.794 -0.121 -0.876 0.703 -0.421 0.243
RESID 48 (E): -4.785 -0.030 0.859 -0.432 -0.643 -0.122
RESID 49 (A): -1.269 0.121 0.594 -0.234 -0.409 0.708
RESID 50 (E): 0.434 -0.023 0.990 0.070 -0.265 -0.135
RESID 51 (L): 1.825 -0.037 -0.904 1.163 1.540 0.736
RESID 52 (Q): -1.009 -0.127 0.414 -0.760 -0.196 0.360
RESID 53 (D): 0.272 -0.028 0.066 0.035 -0.672 0.373
RESID 54 (M): 0.829 -0.468 -0.271 0.285 0.267 0.489
RESID 55 (I): -3.269 -0.140 0.126 -0.548 -1.085 0.092
RESID 56 (N): 1.137 -0.056 0.383 -0.126 -0.316 0.502
RESID 57 (E): -1.794 -0.117 -0.375 0.163 -0.164 -0.411
RESID 58 (V): -3.352 0.415 0.002 -2.112 0.325 -0.058
RESID 59 (D): 0.315 -0.172 0.208 -0.840 -1.201 0.050
RESID 60 (A): -20.923 0.043 0.251 0.150 -0.318 0.156
RESID 61 (D): -4.755 0.093 -0.027 -1.509 -1.306 -0.016
RESID 62 (G): -0.632 ----- -0.093 1.542 ----- -0.778
RESID 63 (N): 0.010 -0.113 0.157 -0.197 -2.189 -0.603
RESID 64 (G): 3.282 ----- -0.075 -0.017 ----- 1.922
RESID 65 (T): -4.764 0.127 -0.091 -2.149 -0.914 -0.437
RESID 66 (I): -0.454 0.791 0.600 -1.486 0.175 0.490
RESID 67 (D): 1.344 0.197 -0.217 0.194 -2.314 0.082
RESID 68 (F): -4.548 -0.008 ----- 0.946 -1.252 0.000
RESID 69 (P): ----- 0.016 1.454 0.706 -0.634 -----
RESID 70 (E): -0.318 0.010 -0.153 -0.047 -0.110 0.289
RESID 71 (F): 1.584 -0.237 0.554 -0.131 0.267 0.788
RESID 72 (L): -0.893 0.005 0.005 -0.317 0.670 0.893
RESID 73 (T): 5.140 -0.032 -0.527 1.170 -0.864 0.181
RESID 74 (M): -1.649 -0.313 -0.064 0.512 0.433 0.129
RESID 75 (M): 0.410 -0.301 0.745 -2.402 -1.080 0.113
RESID 76 (A): 0.613 0.089 0.882 0.557 -0.030 0.608
RESID 77 (R): -1.839 -0.000 0.168 -0.426 -0.272 0.146
RESID 78 (K): 0.620 -0.150 0.497 0.248 -0.703 0.071
RESID 79 (M): -0.397 -0.056 0.475 -0.595 1.098 0.618
RESID 80 (K): 1.865 -0.117 -1.235 -1.649 0.070 0.083
RESID 81 (D): 1.319 0.276 -0.832 -2.801 -0.104 0.305
RESID 82 (T): 2.097 -0.142 -1.165 -2.021 -0.301 -0.168
RESID 83 (D): -0.338 0.211 -1.331 -2.483 0.730 -0.283
RESID 84 (S): 1.072 0.321 -0.757 -2.469 0.495 0.161
RESID 85 (E): 1.869 0.169 -0.501 -0.393 0.168 0.611
RESID 86 (E): -0.138 0.071 0.209 0.416 0.130 0.091
RESID 87 (E): -1.027 0.010 0.978 0.205 -0.488 0.403
RESID 88 (L): 0.947 0.171 0.104 -0.339 -0.094 0.493
RESID 89 (R): 1.378 0.261 0.727 -0.463 -0.257 0.354
RESID 90 (E): -0.222 0.048 -0.409 -0.430 -0.817 0.173
RESID 91 (A): -1.049 0.101 0.644 -0.449 -0.818 -0.104
RESID 92 (F): -0.111 -0.709 -0.754 0.039 -0.277 -0.021
RESID 93 (R): -2.059 -0.076 0.471 0.461 0.213 0.505
RESID 94 (V): -2.710 0.039 -1.233 -1.327 0.012 -0.390
RESID 95 (E): 0.506 -0.042 -0.634 -0.412 -1.002 -0.888
RESID 96 (D): -2.294 -0.435 0.839 -0.818 -1.315 0.077
RESID 97 (K): 3.787 -0.026 0.370 -0.766 -0.032 -0.123
RESID 98 (D): -2.137 0.172 0.396 -1.405 -0.089 0.124
RESID 99 (G): -0.014 ----- 0.168 1.094 ----- 0.064
RESID 100 (N): 1.379 -0.119 -0.508 -0.110 -1.521 -0.077
RESID 101 (G): 5.400 ----- -0.702 -0.293 ----- 2.571
RESID 102 (Y): -0.313 -0.594 0.804 0.810 1.716 -0.104
RESID 103 (I): 4.684 0.124 -0.648 1.151 0.563 1.853
RESID 104 (S): 1.412 -0.539 -0.173 -0.829 -0.058 0.377
RESID 105 (A): -1.020 -0.104 0.575 0.201 -0.574 0.203
RESID 106 (A): -1.573 0.002 1.474 0.118 -0.188 -0.017
RESID 107 (E): -0.963 0.013 0.165 -0.005 -0.696 0.235
RESID 108 (L): 2.887 0.095 -0.472 -0.677 -0.126 0.778
RESID 109 (R): -0.584 -0.108 0.047 0.194 -0.242 0.645
RESID 110 (I): 0.046 -0.077 0.232 0.518 -0.305 -0.107
RESID 111 (V): -0.323 0.010 1.256 0.149 -0.345 0.104
RESID 112 (M): -1.246 0.125 0.290 -0.432 -0.599 0.146
RESID 113 (T): 2.086 0.200 1.662 -1.105 0.405 0.528
RESID 114 (N): 3.589 0.036 -0.614 0.252 -1.218 0.841
RESID 115 (R): 0.010 0.117 -0.837 0.143 0.410 -0.388
RESID 116 (G): 0.955 ----- -0.620 -0.339 ----- -0.002
RESID 117 (E): 0.716 -0.164 -0.297 0.354 0.782 -0.126
RESID 118 (K): 4.796 0.292 -0.782 -1.687 -0.352 0.981
RESID 119 (L): 1.242 0.130 0.499 1.025 -0.676 0.124
RESID 120 (T): -1.995 0.130 -0.065 -2.077 0.969 0.897
RESID 121 (D): -2.118 0.032 0.214 0.339 -1.158 0.115
RESID 122 (E): -0.532 0.047 0.596 0.493 -0.529 0.094
RESID 123 (E): 3.118 -0.349 1.144 0.333 0.660 -0.757
RESID 124 (V): 6.393 -0.142 0.059 1.112 -0.279 -0.076
RESID 125 (D): -0.150 -0.060 1.165 -0.012 -0.880 0.418
RESID 126 (E): 0.155 0.014 -1.126 -0.327 -0.491 0.377
RESID 127 (M): 1.340 -0.017 1.006 -0.025 -0.241 0.356
RESID 128 (I): 1.110 -0.174 -0.246 -1.453 -1.475 0.517
RESID 129 (R): 0.007 0.008 1.216 0.762 -0.402 0.601
RESID 130 (E): -1.903 -0.064 -1.015 -0.802 0.068 0.048
RESID 131 (T): -0.638 0.109 -0.121 -2.720 -0.422 -0.232
RESID 132 (D): 1.735 -0.485 -1.413 2.118 -2.857 0.186
RESID 133 (I): 9.580 -0.165 1.719 0.126 0.211 0.104
RESID 134 (D): -2.510 -0.102 1.106 0.099 -1.369 0.346
RESID 135 (G): 0.043 ----- -0.278 0.876 ----- -0.559
RESID 136 (D): 0.663 -0.035 -0.259 0.105 -0.903 -0.022
RESID 137 (G): 3.944 ----- -0.436 0.141 ----- 1.781
RESID 138 (Q): -3.008 -0.512 -0.246 -1.441 -1.272 -0.059
RESID 139 (V): 0.842 0.705 0.795 0.549 0.565 0.484
RESID 140 (N): 2.646 -0.355 -0.998 -1.438 -3.414 0.409
RESID 141 (Y): -3.546 -0.344 -0.764 -0.114 -0.820 -0.578
RESID 142 (E): -0.288 -0.247 1.965 0.624 -0.749 -0.502
RESID 143 (E): 2.080 -0.227 0.077 0.676 -0.209 0.734
RESID 144 (F): 0.416 -0.273 0.165 0.509 0.030 0.018
RESID 145 (V): 4.085 -0.330 1.472 1.721 0.806 1.015
RESID 146 (Q): -0.224 -0.141 0.443 0.442 -0.044 -0.204
RESID 147 (R): -0.442 -0.006 0.492 -0.053 -0.599 0.236
RESID 148 (M): 1.033 -0.080 0.073 -0.992 -0.680 0.434
RESID 149 (T): -2.971 0.166 -0.480 -1.319 0.798 0.207
RESID 150 (A): 2.124 0.313 ----- -0.136 -0.014 0.026
DATA CS_STAT_INFO N RMS: 3.466 ppm Count: 146 Average Difference: -0.305 +/- 3.464 ppm
DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 160 Average Difference: -0.014 +/- 0.255 ppm
DATA CS_STAT_INFO C RMS: 0.768 ppm Count: 146 Average Difference: -0.120 +/- 0.762 ppm
DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 149 Average Difference: 0.247 +/- 0.957 ppm
DATA CS_STAT_INFO CB RMS: 0.873 ppm Count: 138 Average Difference: 0.296 +/- 0.824 ppm
DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 147 Average Difference: -0.221 +/- 0.513 ppm
############################################################################
For conformer 15:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.421 4.421 3.729 0.692
RESID 2 (L): C 177.129 177.129 177.446 -0.317
RESID 2 (L): CA 55.122 55.122 56.722 -1.600
RESID 2 (L): CB 42.453 42.453 41.011 1.442
RESID 2 (L): H 8.641 8.641 8.186 0.455
RESID 3 (M): N 120.143 120.143 116.168 3.975
RESID 3 (M): HA 4.451 4.451 3.803 0.648
RESID 3 (M): C 176.835 176.835 177.231 -0.396
RESID 3 (M): CA 55.160 55.160 57.866 -2.706
RESID 3 (M): CB 32.584 32.584 30.394 2.190
RESID 3 (M): H 8.396 8.396 8.190 0.206
RESID 4 (A): N 123.344 123.344 123.069 0.275
RESID 4 (A): HA 4.060 4.060 3.824 0.236
RESID 4 (A): C 177.922 177.922 178.618 -0.696
RESID 4 (A): CA 53.550 53.550 54.288 -0.739
RESID 4 (A): CB 18.556 18.556 18.404 0.152
RESID 4 (A): H 8.396 8.396 7.923 0.473
RESID 5 (D): N 116.052 116.052 115.472 0.580
RESID 5 (D): HA 4.509 4.509 4.608 -0.099
RESID 5 (D): C 176.366 176.366 176.683 -0.317
RESID 5 (D): CA 54.623 54.623 54.703 -0.080
RESID 5 (D): CB 40.263 40.263 41.089 -0.826
RESID 5 (D): H 8.114 8.114 7.791 0.323
RESID 6 (Q): N 117.717 117.717 117.820 -0.103
RESID 6 (Q): HA 4.377 4.377 4.551 -0.174
RESID 6 (Q): C 175.842 175.842 174.683 1.159
RESID 6 (Q): CA 55.311 55.311 54.694 0.617
RESID 6 (Q): CB 29.590 29.590 29.204 0.386
RESID 6 (Q): H 7.935 7.935 7.788 0.147
RESID 7 (L): N 121.086 121.086 121.267 -0.181
RESID 7 (L): HA 4.676 4.676 4.611 0.065
RESID 7 (L): C 177.496 177.496 176.879 0.617
RESID 7 (L): CA 54.065 54.065 53.966 0.099
RESID 7 (L): CB 43.268 43.268 42.606 0.662
RESID 7 (L): H 7.713 7.713 7.780 -0.067
RESID 8 (T): N 112.688 112.688 118.535 -5.847
RESID 8 (T): HA 4.475 4.475 4.236 0.239
RESID 8 (T): C 175.511 175.511 175.630 -0.119
RESID 8 (T): CA 60.256 60.256 61.565 -1.309
RESID 8 (T): CB 71.019 71.019 70.777 0.242
RESID 8 (T): H 8.800 8.800 8.523 0.277
RESID 9 (E): N 120.380 120.380 120.563 -0.183
RESID 9 (E): HA 3.980 3.980 4.003 -0.023
RESID 9 (E): C 179.492 179.492 178.572 0.920
RESID 9 (E): CA 59.926 59.926 59.993 -0.068
RESID 9 (E): CB 28.925 28.925 29.677 -0.752
RESID 9 (E): H 9.040 9.040 8.904 0.136
RESID 10 (E): N 119.361 119.361 117.741 1.620
RESID 10 (E): HA 4.074 4.074 4.047 0.027
RESID 10 (E): C 179.185 179.185 178.877 0.308
RESID 10 (E): CA 59.767 59.767 58.850 0.917
RESID 10 (E): CB 28.796 28.796 28.741 0.056
RESID 10 (E): H 8.729 8.729 8.726 0.003
RESID 11 (Q): N 120.302 120.302 119.596 0.706
RESID 11 (Q): HA 3.868 3.868 4.227 -0.359
RESID 11 (Q): C 178.318 178.318 178.575 -0.257
RESID 11 (Q): CA 58.384 58.384 58.242 0.142
RESID 11 (Q): CB 28.885 28.885 28.732 0.153
RESID 11 (Q): H 7.747 7.747 7.598 0.149
RESID 12 (I): N 119.533 119.533 121.521 -1.988
RESID 12 (I): HA 3.718 3.718 3.910 -0.192
RESID 12 (I): C 177.731 177.731 178.225 -0.494
RESID 12 (I): CA 65.959 65.959 65.930 0.030
RESID 12 (I): CB 37.511 37.511 37.862 -0.351
RESID 12 (I): H 8.456 8.456 8.052 0.404
RESID 13 (A): N 121.161 121.161 121.915 -0.754
RESID 13 (A): HA 4.139 4.139 3.860 0.279
RESID 13 (A): C 181.019 181.019 179.699 1.320
RESID 13 (A): CA 55.123 55.123 55.581 -0.458
RESID 13 (A): CB 17.504 17.504 17.978 -0.474
RESID 13 (A): H 8.018 8.018 8.217 -0.199
RESID 14 (E): N 119.619 119.619 118.434 1.185
RESID 14 (E): HA 4.164 4.164 3.952 0.212
RESID 14 (E): C 180.534 180.534 179.326 1.208
RESID 14 (E): CA 59.124 59.124 59.060 0.064
RESID 14 (E): CB 28.853 28.853 29.157 -0.304
RESID 14 (E): H 7.792 7.792 7.683 0.109
RESID 15 (F): N 120.089 120.089 117.854 2.235
RESID 15 (F): HA 5.064 5.064 4.525 0.539
RESID 15 (F): C 178.700 178.700 178.166 0.534
RESID 15 (F): CA 58.857 58.857 61.310 -2.453
RESID 15 (F): CB 37.476 37.476 38.978 -1.502
RESID 15 (F): H 8.587 8.587 8.050 0.537
RESID 16 (K): N 123.715 123.715 120.146 3.569
RESID 16 (K): HA 4.045 4.045 4.299 -0.254
RESID 16 (K): C 179.327 179.327 178.995 0.332
RESID 16 (K): CA 59.870 59.870 59.502 0.368
RESID 16 (K): CB 31.573 31.573 31.779 -0.206
RESID 16 (K): H 9.256 9.256 8.729 0.527
RESID 17 (E): N 120.262 120.262 120.691 -0.429
RESID 17 (E): HA 4.156 4.156 4.130 0.026
RESID 17 (E): C 179.456 179.456 178.970 0.486
RESID 17 (E): CA 59.007 59.007 59.177 -0.170
RESID 17 (E): CB 28.809 28.809 29.125 -0.316
RESID 17 (E): H 7.774 7.774 8.035 -0.261
RESID 18 (A): N 122.590 122.590 121.685 0.905
RESID 18 (A): HA 4.315 4.315 4.272 0.043
RESID 18 (A): C 179.060 179.060 179.920 -0.860
RESID 18 (A): CA 54.829 54.829 54.917 -0.088
RESID 18 (A): CB 17.798 17.798 18.657 -0.859
RESID 18 (A): H 8.001 8.001 7.677 0.324
RESID 19 (F): N 119.363 119.363 118.559 0.804
RESID 19 (F): HA 3.234 3.234 3.892 -0.658
RESID 19 (F): C 177.290 177.290 177.333 -0.043
RESID 19 (F): CA 61.757 61.757 60.895 0.862
RESID 19 (F): CB 39.138 39.138 39.127 0.011
RESID 19 (F): H 8.859 8.859 8.422 0.437
RESID 20 (S): N 112.556 112.556 114.920 -2.364
RESID 20 (S): HA 4.142 4.142 4.134 0.008
RESID 20 (S): C 174.955 174.955 175.676 -0.721
RESID 20 (S): CA 61.007 61.007 62.478 -1.472
RESID 20 (S): CB 62.960 62.960 63.417 -0.457
RESID 20 (S): H 7.934 7.934 8.119 -0.185
RESID 21 (L): N 120.816 120.816 117.792 3.024
RESID 21 (L): HA 4.016 4.016 4.241 -0.225
RESID 21 (L): C 178.010 178.010 177.979 0.031
RESID 21 (L): CA 56.795 56.795 57.242 -0.447
RESID 21 (L): CB 41.132 41.132 41.375 -0.243
RESID 21 (L): H 7.434 7.434 7.266 0.168
RESID 22 (F): N 115.049 115.049 119.917 -4.868
RESID 22 (F): HA 4.244 4.244 4.273 -0.029
RESID 22 (F): C 176.762 176.762 176.030 0.732
RESID 22 (F): CA 59.020 59.020 60.301 -1.281
RESID 22 (F): CB 40.730 40.730 39.857 0.873
RESID 22 (F): H 7.326 7.326 7.760 -0.434
RESID 23 (D): N 117.496 117.496 118.591 -1.095
RESID 23 (D): HA 4.551 4.551 4.873 -0.322
RESID 23 (D): C 177.167 177.167 176.010 1.157
RESID 23 (D): CA 52.041 52.041 52.944 -0.903
RESID 23 (D): CB 38.598 38.598 39.576 -0.978
RESID 23 (D): H 7.851 7.851 7.905 -0.054
RESID 24 (K): N 124.470 124.470 123.211 1.259
RESID 24 (K): HA 3.984 3.984 3.976 0.008
RESID 24 (K): C 178.127 178.127 177.866 0.261
RESID 24 (K): CA 58.158 58.158 58.663 -0.505
RESID 24 (K): CB 32.383 32.383 32.576 -0.193
RESID 24 (K): H 7.687 7.687 7.818 -0.131
RESID 25 (D): N 113.822 113.822 115.995 -2.173
RESID 25 (D): HA 4.606 4.606 4.472 0.134
RESID 25 (D): C 177.687 177.687 177.250 0.437
RESID 25 (D): CA 52.459 52.459 54.035 -1.576
RESID 25 (D): CB 39.191 39.191 40.325 -1.133
RESID 25 (D): H 8.067 8.067 7.877 0.190
RESID 26 (G): N 109.208 109.208 108.906 0.302
RESID 26 (G): C 175.132 175.132 174.844 0.288
RESID 26 (G): CA 46.874 46.874 45.532 1.342
RESID 26 (G): H 7.698 7.698 7.804 -0.106
RESID 27 (D): N 120.603 120.603 119.656 0.947
RESID 27 (D): HA 4.523 4.523 4.638 -0.115
RESID 27 (D): C 177.452 177.452 177.656 -0.204
RESID 27 (D): CA 53.493 53.493 53.070 0.423
RESID 27 (D): CB 40.248 40.248 41.276 -1.028
RESID 27 (D): H 8.397 8.397 8.540 -0.143
RESID 28 (G): N 113.187 113.187 109.636 3.551
RESID 28 (G): C 173.679 173.679 173.808 -0.129
RESID 28 (G): CA 45.181 45.181 45.508 -0.327
RESID 28 (G): H 10.648 10.648 8.405 2.243
RESID 29 (T): N 112.865 112.865 110.672 2.193
RESID 29 (T): HA 5.310 5.310 5.259 0.051
RESID 29 (T): C 172.872 172.872 173.371 -0.499
RESID 29 (T): CA 59.764 59.764 60.888 -1.124
RESID 29 (T): CB 72.319 72.319 71.598 0.721
RESID 29 (T): H 8.144 8.144 8.355 -0.211
RESID 30 (I): N 127.035 127.035 127.688 -0.653
RESID 30 (I): HA 4.980 4.980 4.487 0.493
RESID 30 (I): C 176.072 176.072 176.651 -0.579
RESID 30 (I): CA 60.144 60.144 60.778 -0.634
RESID 30 (I): CB 39.302 39.302 37.597 1.704
RESID 30 (I): H 9.821 9.821 8.929 0.892
RESID 31 (T): N 116.509 116.509 120.044 -3.535
RESID 31 (T): HA 4.800 4.800 4.642 0.158
RESID 31 (T): C 176.542 176.542 176.586 -0.044
RESID 31 (T): CA 59.396 59.396 61.081 -1.685
RESID 31 (T): CB 72.162 72.162 70.004 2.158
RESID 31 (T): H 8.469 8.469 8.778 -0.309
RESID 32 (T): N 112.790 112.790 114.131 -1.341
RESID 32 (T): HA 3.803 3.803 3.862 -0.059
RESID 32 (T): C 177.188 177.188 176.760 0.428
RESID 32 (T): CA 66.253 66.253 66.894 -0.642
RESID 32 (T): CB 67.459 67.459 68.665 -1.206
RESID 32 (T): H 9.128 9.128 8.956 0.172
RESID 33 (K): N 120.844 120.844 121.131 -0.287
RESID 33 (K): HA 4.148 4.148 3.923 0.225
RESID 33 (K): C 179.880 179.880 178.648 1.232
RESID 33 (K): CA 58.939 58.939 60.116 -1.177
RESID 33 (K): CB 32.235 32.235 32.205 0.030
RESID 33 (K): H 7.695 7.695 8.431 -0.736
RESID 34 (E): N 121.463 121.463 118.601 2.862
RESID 34 (E): HA 4.068 4.068 4.145 -0.077
RESID 34 (E): C 179.140 179.140 179.549 -0.409
RESID 34 (E): CA 59.139 59.139 58.739 0.400
RESID 34 (E): CB 29.545 29.545 29.701 -0.156
RESID 34 (E): H 7.687 7.687 7.572 0.115
RESID 35 (L): N 120.583 120.583 121.459 -0.876
RESID 35 (L): HA 4.123 4.123 4.334 -0.211
RESID 35 (L): C 178.934 178.934 178.934 0.000
RESID 35 (L): CA 57.827 57.827 58.207 -0.380
RESID 35 (L): CB 42.380 42.380 41.923 0.457
RESID 35 (L): H 8.745 8.745 8.349 0.396
RESID 36 (G): N 128.127 128.127 105.591 22.536
RESID 36 (G): C 175.177 175.177 176.050 -0.873
RESID 36 (G): CA 48.003 48.003 47.418 0.585
RESID 36 (G): H 8.670 8.670 8.318 0.352
RESID 37 (T): N 117.925 117.925 118.970 -1.045
RESID 37 (T): HA 3.938 3.938 3.921 0.017
RESID 37 (T): C 177.137 177.137 176.631 0.506
RESID 37 (T): CA 66.648 66.648 66.231 0.417
RESID 37 (T): CB 68.383 68.383 68.877 -0.494
RESID 37 (T): H 7.930 7.930 7.802 0.128
RESID 38 (V): N 122.046 122.046 121.819 0.227
RESID 38 (V): HA 3.523 3.523 3.557 -0.034
RESID 38 (V): C 179.243 179.243 177.558 1.685
RESID 38 (V): CA 65.962 65.962 66.323 -0.361
RESID 38 (V): CB 31.070 31.070 30.962 0.108
RESID 38 (V): H 7.643 7.643 7.341 0.302
RESID 39 (M): N 118.442 118.442 118.182 0.260
RESID 39 (M): HA 4.133 4.133 4.060 0.073
RESID 39 (M): C 179.125 179.125 178.402 0.723
RESID 39 (M): CA 58.886 58.886 59.280 -0.394
RESID 39 (M): CB 31.211 31.211 32.462 -1.251
RESID 39 (M): H 8.497 8.497 7.982 0.515
RESID 40 (R): N 118.929 118.929 119.094 -0.165
RESID 40 (R): HA 4.833 4.833 4.413 0.420
RESID 40 (R): C 181.224 181.224 178.119 3.105
RESID 40 (R): CA 58.886 58.886 58.974 -0.088
RESID 40 (R): CB 28.835 28.835 30.273 -1.438
RESID 40 (R): H 8.536 8.536 7.858 0.678
RESID 41 (S): N 118.832 118.832 115.129 3.703
RESID 41 (S): HA 4.425 4.425 4.255 0.170
RESID 41 (S): C 174.839 174.839 175.409 -0.570
RESID 41 (S): CA 61.249 61.249 60.891 0.358
RESID 41 (S): CB 62.464 62.464 63.032 -0.568
RESID 41 (S): H 7.925 7.925 7.308 0.617
RESID 42 (L): N 120.676 120.676 120.025 0.651
RESID 42 (L): HA 4.517 4.517 4.431 0.086
RESID 42 (L): C 177.540 177.540 177.324 0.216
RESID 42 (L): CA 54.232 54.232 54.487 -0.255
RESID 42 (L): CB 41.670 41.670 41.689 -0.019
RESID 42 (L): H 7.395 7.395 7.546 -0.151
RESID 43 (G): N 106.840 106.840 106.261 0.579
RESID 43 (G): C 174.384 174.384 174.796 -0.412
RESID 43 (G): CA 45.308 45.308 44.960 0.348
RESID 43 (G): H 7.885 7.885 7.462 0.423
RESID 44 (Q): N 118.414 118.414 120.903 -2.489
RESID 44 (Q): HA 4.502 4.502 4.412 0.090
RESID 44 (Q): C 174.134 174.134 174.726 -0.592
RESID 44 (Q): CA 54.184 54.184 54.926 -0.742
RESID 44 (Q): CB 30.274 30.274 29.724 0.550
RESID 44 (Q): H 7.805 7.805 7.987 -0.182
RESID 45 (N): N 116.265 116.265 120.713 -4.448
RESID 45 (N): HA 5.201 5.201 4.988 0.213
RESID 45 (N): CA 50.957 50.957 50.440 0.517
RESID 45 (N): CB 38.909 38.909 38.114 0.796
RESID 45 (N): H 8.733 8.733 8.557 0.176
RESID 46 (P): HA 4.787 4.787 4.681 0.106
RESID 46 (P): C 177.745 177.745 176.505 1.240
RESID 46 (P): CA 62.105 62.105 62.395 -0.290
RESID 46 (P): CB 31.703 31.703 32.906 -1.203
RESID 47 (T): N 112.958 112.958 118.770 -5.812
RESID 47 (T): HA 4.451 4.451 4.412 0.039
RESID 47 (T): C 175.159 175.159 176.018 -0.859
RESID 47 (T): CA 60.078 60.078 60.971 -0.893
RESID 47 (T): CB 71.001 71.001 70.434 0.567
RESID 47 (T): H 8.767 8.767 8.376 0.391
RESID 48 (E): N 120.607 120.607 124.616 -4.009
RESID 48 (E): HA 4.006 4.006 3.951 0.055
RESID 48 (E): C 178.949 178.949 178.441 0.508
RESID 48 (E): CA 59.741 59.741 59.948 -0.207
RESID 48 (E): CB 28.692 28.692 29.004 -0.312
RESID 48 (E): H 8.824 8.824 9.016 -0.192
RESID 49 (A): N 120.678 120.678 121.403 -0.725
RESID 49 (A): HA 4.119 4.119 4.181 -0.062
RESID 49 (A): C 180.226 180.226 179.883 0.343
RESID 49 (A): CA 54.716 54.716 54.890 -0.174
RESID 49 (A): CB 17.873 17.873 18.174 -0.301
RESID 49 (A): H 8.279 8.279 8.360 -0.081
RESID 50 (E): N 118.703 118.703 119.883 -1.180
RESID 50 (E): HA 4.052 4.052 4.089 -0.037
RESID 50 (E): C 180.182 180.182 178.928 1.254
RESID 50 (E): CA 58.857 58.857 59.319 -0.463
RESID 50 (E): CB 29.368 29.368 29.661 -0.293
RESID 50 (E): H 7.712 7.712 7.671 0.041
RESID 51 (L): N 120.420 120.420 119.429 0.991
RESID 51 (L): HA 4.094 4.094 4.054 0.040
RESID 51 (L): C 178.494 178.494 179.273 -0.779
RESID 51 (L): CA 57.679 57.679 57.444 0.235
RESID 51 (L): CB 42.056 42.056 40.383 1.673
RESID 51 (L): H 8.192 8.192 7.659 0.533
RESID 52 (Q): N 118.200 118.200 119.063 -0.863
RESID 52 (Q): HA 3.838 3.838 3.908 -0.070
RESID 52 (Q): C 178.518 178.518 178.319 0.199
RESID 52 (Q): CA 58.197 58.197 59.518 -1.321
RESID 52 (Q): CB 27.904 27.904 28.186 -0.282
RESID 52 (Q): H 8.212 8.212 8.225 -0.013
RESID 53 (D): N 119.922 119.922 120.056 -0.134
RESID 53 (D): HA 4.430 4.430 4.482 -0.052
RESID 53 (D): C 178.635 178.635 178.658 -0.023
RESID 53 (D): CA 57.262 57.262 57.166 0.096
RESID 53 (D): CB 39.962 39.962 40.954 -0.992
RESID 53 (D): H 8.108 8.108 7.690 0.418
RESID 54 (M): N 119.290 119.290 118.180 1.110
RESID 54 (M): HA 4.044 4.044 4.439 -0.395
RESID 54 (M): C 178.876 178.876 178.900 -0.024
RESID 54 (M): CA 59.108 59.108 58.881 0.227
RESID 54 (M): CB 32.930 32.930 32.734 0.196
RESID 54 (M): H 7.865 7.865 7.836 0.029
RESID 55 (I): N 118.056 118.056 121.490 -3.434
RESID 55 (I): HA 3.515 3.515 3.524 -0.009
RESID 55 (I): C 177.760 177.760 177.598 0.162
RESID 55 (I): CA 64.480 64.480 65.470 -0.990
RESID 55 (I): CB 36.980 36.980 37.946 -0.966
RESID 55 (I): H 7.710 7.710 7.871 -0.161
RESID 56 (N): N 117.688 117.688 115.453 2.235
RESID 56 (N): HA 4.392 4.392 4.464 -0.072
RESID 56 (N): C 177.393 177.393 176.649 0.744
RESID 56 (N): CA 55.586 55.586 55.548 0.038
RESID 56 (N): CB 37.655 37.655 38.274 -0.619
RESID 56 (N): H 8.606 8.606 7.917 0.689
RESID 57 (E): N 116.316 116.316 117.691 -1.375
RESID 57 (E): HA 4.043 4.043 4.208 -0.165
RESID 57 (E): C 177.569 177.569 177.764 -0.195
RESID 57 (E): CA 58.632 58.632 57.975 0.657
RESID 57 (E): CB 30.099 30.099 30.431 -0.332
RESID 57 (E): H 7.580 7.580 7.958 -0.378
RESID 58 (V): N 108.390 108.390 112.012 -3.622
RESID 58 (V): HA 4.482 4.482 4.252 0.230
RESID 58 (V): C 175.749 175.749 175.744 0.005
RESID 58 (V): CA 60.417 60.417 61.828 -1.411
RESID 58 (V): CB 32.366 32.366 32.676 -0.310
RESID 58 (V): H 7.219 7.219 7.435 -0.216
RESID 59 (D): N 121.728 121.728 121.334 0.394
RESID 59 (D): HA 4.642 4.642 4.895 -0.253
RESID 59 (D): C 176.219 176.219 175.859 0.360
RESID 59 (D): CA 53.468 53.468 54.252 -0.784
RESID 59 (D): CB 39.865 39.865 41.366 -1.501
RESID 59 (D): H 7.674 7.674 7.907 -0.233
RESID 60 (A): N 109.214 109.214 130.541 -21.327
RESID 60 (A): HA 4.216 4.216 4.136 0.080
RESID 60 (A): C 178.626 178.626 178.430 0.196
RESID 60 (A): CA 53.985 53.985 54.075 -0.090
RESID 60 (A): CB 19.146 19.146 19.604 -0.458
RESID 60 (A): H 8.481 8.481 8.379 0.102
RESID 61 (D): N 113.667 113.667 115.940 -2.273
RESID 61 (D): HA 4.623 4.623 4.580 0.043
RESID 61 (D): C 177.848 177.848 177.674 0.174
RESID 61 (D): CA 52.411 52.411 53.623 -1.212
RESID 61 (D): CB 39.551 39.551 41.009 -1.458
RESID 61 (D): H 8.158 8.158 8.052 0.106
RESID 62 (G): N 108.314 108.314 109.298 -0.984
RESID 62 (G): C 174.933 174.933 175.418 -0.485
RESID 62 (G): CA 46.942 46.942 45.837 1.105
RESID 62 (G): H 7.585 7.585 8.271 -0.686
RESID 63 (N): N 118.384 118.384 119.186 -0.802
RESID 63 (N): HA 4.657 4.657 4.684 -0.027
RESID 63 (N): C 176.835 176.835 176.696 0.139
RESID 63 (N): CA 52.223 52.223 52.825 -0.602
RESID 63 (N): CB 37.366 37.366 39.070 -1.704
RESID 63 (N): H 8.086 8.086 8.471 -0.385
RESID 64 (G): N 113.412 113.412 109.648 3.764
RESID 64 (G): C 173.254 173.254 173.180 0.074
RESID 64 (G): CA 45.397 45.397 45.253 0.144
RESID 64 (G): H 10.618 10.618 8.164 2.454
RESID 65 (T): N 108.877 108.877 113.532 -4.655
RESID 65 (T): HA 4.766 4.766 4.649 0.117
RESID 65 (T): C 173.195 173.195 173.318 -0.123
RESID 65 (T): CA 59.301 59.301 61.547 -2.246
RESID 65 (T): CB 71.695 71.695 72.527 -0.832
RESID 65 (T): H 7.684 7.684 8.006 -0.322
RESID 66 (I): N 123.673 123.673 125.710 -2.037
RESID 66 (I): HA 5.190 5.190 4.525 0.665
RESID 66 (I): C 175.529 175.529 175.669 -0.140
RESID 66 (I): CA 59.684 59.684 60.970 -1.286
RESID 66 (I): CB 39.417 39.417 37.786 1.631
RESID 66 (I): H 8.912 8.912 8.472 0.440
RESID 67 (D): N 128.135 128.135 128.598 -0.463
RESID 67 (D): HA 5.384 5.384 4.789 0.595
RESID 67 (D): C 176.322 176.322 176.980 -0.658
RESID 67 (D): CA 51.843 51.843 55.606 -3.763
RESID 67 (D): CB 41.787 41.787 41.558 0.229
RESID 67 (D): H 8.824 8.824 8.601 0.223
RESID 68 (F): N 118.627 118.627 123.379 -4.752
RESID 68 (F): HA 4.024 4.024 3.875 0.149
RESID 68 (F): CA 63.170 63.170 62.798 0.372
RESID 68 (F): CB 35.601 35.601 37.050 -1.448
RESID 68 (F): H 8.943 8.943 9.146 -0.203
RESID 69 (P): HA 3.876 3.876 3.981 -0.105
RESID 69 (P): C 180.037 180.037 178.448 1.589
RESID 69 (P): CA 66.392 66.392 65.512 0.880
RESID 69 (P): CB 30.374 30.374 31.028 -0.654
RESID 70 (E): N 117.615 117.615 117.982 -0.367
RESID 70 (E): HA 4.108 4.108 4.145 -0.037
RESID 70 (E): C 178.773 178.773 178.739 0.034
RESID 70 (E): CA 58.566 58.566 58.382 0.184
RESID 70 (E): CB 29.026 29.026 29.290 -0.264
RESID 70 (E): H 7.969 7.969 7.729 0.240
RESID 71 (F): N 123.460 123.460 122.126 1.334
RESID 71 (F): HA 3.974 3.974 4.158 -0.184
RESID 71 (F): C 177.041 177.041 176.217 0.824
RESID 71 (F): CA 61.027 61.027 61.147 -0.120
RESID 71 (F): CB 39.707 39.707 39.287 0.420
RESID 71 (F): H 8.861 8.861 7.914 0.947
RESID 72 (L): N 118.749 118.749 117.099 1.650
RESID 72 (L): HA 3.368 3.368 3.193 0.175
RESID 72 (L): C 178.949 178.949 178.676 0.273
RESID 72 (L): CA 57.596 57.596 57.243 0.353
RESID 72 (L): CB 40.742 40.742 40.856 -0.114
RESID 72 (L): H 8.411 8.411 7.789 0.622
RESID 73 (T): N 115.213 115.213 112.742 2.471
RESID 73 (T): HA 3.753 3.753 3.892 -0.139
RESID 73 (T): C 175.955 175.955 175.322 0.633
RESID 73 (T): CA 66.313 66.313 65.371 0.942
RESID 73 (T): CB 68.075 68.075 69.110 -1.035
RESID 73 (T): H 7.522 7.522 7.107 0.415
RESID 74 (M): N 121.455 121.455 121.580 -0.125
RESID 74 (M): HA 3.773 3.773 4.191 -0.418
RESID 74 (M): C 178.098 178.098 178.089 0.009
RESID 74 (M): CA 58.603 58.603 57.681 0.922
RESID 74 (M): CB 32.905 32.905 32.515 0.390
RESID 74 (M): H 7.783 7.783 7.664 0.119
RESID 75 (M): N 116.557 116.557 117.082 -0.525
RESID 75 (M): HA 3.998 3.998 4.269 -0.271
RESID 75 (M): C 178.700 178.700 177.512 1.188
RESID 75 (M): CA 55.472 55.472 57.211 -1.739
RESID 75 (M): CB 30.693 30.693 30.776 -0.083
RESID 75 (M): H 8.077 8.077 7.997 0.080
RESID 76 (A): N 122.410 122.410 122.001 0.409
RESID 76 (A): HA 4.089 4.089 3.994 0.095
RESID 76 (A): C 179.683 179.683 179.073 0.610
RESID 76 (A): CA 54.376 54.376 54.058 0.318
RESID 76 (A): CB 17.779 17.779 17.814 -0.035
RESID 76 (A): H 8.303 8.303 8.086 0.217
RESID 77 (R): N 116.451 116.451 118.501 -2.050
RESID 77 (R): HA 4.102 4.102 3.959 0.143
RESID 77 (R): C 177.701 177.701 179.022 -1.321
RESID 77 (R): CA 58.042 58.042 59.093 -1.051
RESID 77 (R): CB 30.008 30.008 30.027 -0.019
RESID 77 (R): H 7.622 7.622 7.586 0.036
RESID 78 (K): N 118.021 118.021 117.810 0.211
RESID 78 (K): HA 4.239 4.239 4.486 -0.247
RESID 78 (K): C 177.525 177.525 177.472 0.053
RESID 78 (K): CA 56.721 56.721 57.108 -0.387
RESID 78 (K): CB 32.213 32.213 31.683 0.530
RESID 78 (K): H 7.577 7.577 7.792 -0.215
RESID 79 (M): N 118.929 118.929 118.817 0.112
RESID 79 (M): HA 4.351 4.351 4.447 -0.096
RESID 79 (M): C 176.322 176.322 176.762 -0.440
RESID 79 (M): CA 56.345 56.345 55.983 0.363
RESID 79 (M): CB 32.946 32.946 32.480 0.466
RESID 79 (M): H 7.772 7.772 7.574 0.198
RESID 80 (K): N 120.686 120.686 120.094 0.592
RESID 80 (K): HA 4.327 4.327 3.932 0.395
RESID 80 (K): C 176.395 176.395 178.477 -2.082
RESID 80 (K): CA 56.144 56.144 59.700 -3.557
RESID 80 (K): CB 32.808 32.808 31.831 0.977
RESID 80 (K): H 7.955 7.955 7.572 0.383
RESID 81 (D): N 121.721 121.721 117.976 3.745
RESID 81 (D): HA 4.689 4.689 4.404 0.285
RESID 81 (D): C 176.644 176.644 178.284 -1.640
RESID 81 (D): CA 54.286 54.286 57.444 -3.158
RESID 81 (D): CB 40.793 40.793 40.368 0.425
RESID 81 (D): H 8.341 8.341 8.532 -0.191
RESID 82 (T): N 114.594 114.594 115.473 -0.879
RESID 82 (T): HA 4.323 4.323 4.049 0.274
RESID 82 (T): C 174.584 174.584 176.276 -1.692
RESID 82 (T): CA 61.955 61.955 66.026 -4.071
RESID 82 (T): CB 69.586 69.586 68.758 0.828
RESID 82 (T): H 8.123 8.123 7.456 0.667
RESID 83 (D): N 123.126 123.126 121.446 1.680
RESID 83 (D): HA 4.699 4.699 4.409 0.290
RESID 83 (D): C 176.674 176.674 178.232 -1.558
RESID 83 (D): CA 54.491 54.491 56.798 -2.307
RESID 83 (D): CB 41.040 41.040 40.672 0.368
RESID 83 (D): H 8.439 8.439 7.925 0.514
RESID 84 (S): N 116.982 116.982 115.415 1.567
RESID 84 (S): HA 4.458 4.458 4.135 0.323
RESID 84 (S): C 175.393 175.393 176.018 -0.625
RESID 84 (S): CA 58.943 58.943 61.181 -2.238
RESID 84 (S): CB 63.550 63.550 62.513 1.037
RESID 84 (S): H 8.418 8.418 8.076 0.342
RESID 85 (E): N 122.632 122.632 121.270 1.362
RESID 85 (E): HA 4.211 4.211 3.966 0.245
RESID 85 (E): C 177.716 177.716 178.352 -0.636
RESID 85 (E): CA 58.539 58.539 59.184 -0.645
RESID 85 (E): CB 29.227 29.227 28.814 0.413
RESID 85 (E): H 8.504 8.504 7.667 0.837
RESID 86 (E): N 119.077 119.077 119.901 -0.824
RESID 86 (E): HA 4.061 4.061 3.991 0.070
RESID 86 (E): C 178.885 178.885 178.583 0.302
RESID 86 (E): CA 59.365 59.365 59.404 -0.039
RESID 86 (E): CB 29.065 29.065 29.498 -0.433
RESID 86 (E): H 8.333 8.333 8.165 0.168
RESID 87 (E): N 119.138 119.138 119.797 -0.659
RESID 87 (E): HA 4.146 4.146 4.120 0.026
RESID 87 (E): C 179.823 179.823 179.021 0.802
RESID 87 (E): CA 58.910 58.910 59.115 -0.205
RESID 87 (E): CB 29.266 29.266 29.506 -0.240
RESID 87 (E): H 8.130 8.130 7.494 0.636
RESID 88 (L): N 122.103 122.103 120.281 1.822
RESID 88 (L): HA 4.391 4.391 4.278 0.113
RESID 88 (L): C 178.905 178.905 178.973 -0.068
RESID 88 (L): CA 57.716 57.716 57.410 0.306
RESID 88 (L): CB 41.861 41.861 41.727 0.134
RESID 88 (L): H 8.152 8.152 7.536 0.616
RESID 89 (R): N 120.092 120.092 119.257 0.835
RESID 89 (R): HA 4.050 4.050 4.017 0.033
RESID 89 (R): C 179.507 179.507 178.769 0.738
RESID 89 (R): CA 59.411 59.411 58.965 0.446
RESID 89 (R): CB 29.460 29.460 29.178 0.282
RESID 89 (R): H 8.499 8.499 8.563 -0.064
RESID 90 (E): N 119.315 119.315 119.007 0.308
RESID 90 (E): HA 4.167 4.167 4.217 -0.050
RESID 90 (E): C 178.068 178.068 178.660 -0.592
RESID 90 (E): CA 58.590 58.590 58.981 -0.391
RESID 90 (E): CB 28.929 28.929 28.781 0.148
RESID 90 (E): H 8.040 8.040 8.077 -0.037
RESID 91 (A): N 121.794 121.794 122.583 -0.789
RESID 91 (A): HA 4.211 4.211 4.141 0.070
RESID 91 (A): C 179.855 179.855 179.078 0.777
RESID 91 (A): CA 54.726 54.726 54.894 -0.168
RESID 91 (A): CB 17.570 17.570 18.538 -0.968
RESID 91 (A): H 7.996 7.996 7.727 0.269
RESID 92 (F): N 119.368 119.368 120.508 -1.140
RESID 92 (F): HA 3.130 3.130 3.528 -0.398
RESID 92 (F): C 176.454 176.454 177.139 -0.685
RESID 92 (F): CA 61.232 61.232 60.910 0.322
RESID 92 (F): CB 38.927 38.927 39.232 -0.305
RESID 92 (F): H 8.360 8.360 8.126 0.234
RESID 93 (R): N 117.178 117.178 118.927 -1.749
RESID 93 (R): HA 3.865 3.865 3.797 0.068
RESID 93 (R): C 178.421 178.421 177.684 0.737
RESID 93 (R): CA 58.841 58.841 59.102 -0.262
RESID 93 (R): CB 29.906 29.906 30.125 -0.219
RESID 93 (R): H 7.895 7.895 7.453 0.442
RESID 94 (V): N 115.719 115.719 117.269 -1.550
RESID 94 (V): HA 3.600 3.600 3.669 -0.069
RESID 94 (V): C 177.334 177.334 177.523 -0.189
RESID 94 (V): CA 65.032 65.032 65.527 -0.495
RESID 94 (V): CB 31.544 31.544 31.576 -0.032
RESID 94 (V): H 7.541 7.541 7.548 -0.007
RESID 95 (E): N 117.921 117.921 115.683 2.238
RESID 95 (E): HA 4.008 4.008 4.050 -0.042
RESID 95 (E): C 176.953 176.953 177.103 -0.150
RESID 95 (E): CA 58.256 58.256 57.818 0.438
RESID 95 (E): CB 28.687 28.687 29.426 -0.739
RESID 95 (E): H 7.011 7.011 7.493 -0.482
RESID 96 (D): N 117.365 117.365 118.928 -1.563
RESID 96 (D): HA 4.450 4.450 4.733 -0.283
RESID 96 (D): C 177.202 177.202 176.273 0.929
RESID 96 (D): CA 51.473 51.473 52.789 -1.317
RESID 96 (D): CB 38.074 38.074 40.028 -1.954
RESID 96 (D): H 7.626 7.626 7.332 0.294
RESID 97 (K): N 124.733 124.733 123.866 0.867
RESID 97 (K): HA 3.901 3.901 3.946 -0.045
RESID 97 (K): C 178.333 178.333 178.028 0.305
RESID 97 (K): CA 58.605 58.605 58.544 0.061
RESID 97 (K): CB 32.430 32.430 32.488 -0.058
RESID 97 (K): H 7.357 7.357 7.704 -0.347
RESID 98 (D): N 114.048 114.048 114.665 -0.617
RESID 98 (D): HA 4.568 4.568 4.500 0.068
RESID 98 (D): C 177.775 177.775 177.490 0.285
RESID 98 (D): CA 52.657 52.657 54.191 -1.534
RESID 98 (D): CB 39.593 39.593 40.616 -1.023
RESID 98 (D): H 8.352 8.352 8.111 0.241
RESID 99 (G): N 109.454 109.454 108.549 0.905
RESID 99 (G): C 175.082 175.082 175.309 -0.227
RESID 99 (G): CA 46.827 46.827 45.820 1.007
RESID 99 (G): H 7.828 7.828 8.011 -0.183
RESID 100 (N): N 119.607 119.607 118.909 0.698
RESID 100 (N): HA 4.635 4.635 4.725 -0.090
RESID 100 (N): C 175.969 175.969 176.819 -0.850
RESID 100 (N): CA 52.483 52.483 53.097 -0.614
RESID 100 (N): CB 37.881 37.881 39.187 -1.306
RESID 100 (N): H 8.334 8.334 8.424 -0.090
RESID 101 (G): N 113.007 113.007 107.457 5.550
RESID 101 (G): C 172.314 172.314 172.823 -0.509
RESID 101 (G): CA 44.682 44.682 45.032 -0.350
RESID 101 (G): H 10.640 10.640 8.997 1.643
RESID 102 (Y): N 115.913 115.913 118.847 -2.934
RESID 102 (Y): HA 5.186 5.186 5.392 -0.206
RESID 102 (Y): C 174.736 174.736 175.279 -0.543
RESID 102 (Y): CA 55.662 55.662 56.641 -0.979
RESID 102 (Y): CB 42.801 42.801 40.656 2.145
RESID 102 (Y): H 7.610 7.610 8.009 -0.399
RESID 103 (I): N 127.698 127.698 124.488 3.210
RESID 103 (I): HA 4.816 4.816 4.626 0.190
RESID 103 (I): C 175.634 175.634 175.843 -0.209
RESID 103 (I): CA 60.438 60.438 60.166 0.272
RESID 103 (I): CB 38.919 38.919 39.381 -0.462
RESID 103 (I): H 10.228 10.228 8.556 1.672
RESID 104 (S): N 123.581 123.581 121.416 2.165
RESID 104 (S): HA 4.849 4.849 5.243 -0.394
RESID 104 (S): C 175.191 175.191 175.040 0.151
RESID 104 (S): CA 55.499 55.499 54.942 0.557
RESID 104 (S): CB 66.371 66.371 65.988 0.383
RESID 104 (S): H 8.947 8.947 8.150 0.797
RESID 105 (A): N 122.829 122.829 125.069 -2.240
RESID 105 (A): HA 3.929 3.929 4.207 -0.278
RESID 105 (A): C 179.272 179.272 178.658 0.614
RESID 105 (A): CA 55.660 55.660 55.493 0.167
RESID 105 (A): CB 17.683 17.683 18.691 -1.008
RESID 105 (A): H 9.251 9.251 9.020 0.231
RESID 106 (A): N 118.442 118.442 120.720 -2.278
RESID 106 (A): HA 4.037 4.037 4.036 0.001
RESID 106 (A): C 181.180 181.180 178.836 2.344
RESID 106 (A): CA 54.841 54.841 54.501 0.340
RESID 106 (A): CB 18.043 18.043 18.026 0.017
RESID 106 (A): H 8.209 8.209 8.513 -0.304
RESID 107 (E): N 118.406 118.406 118.495 -0.089
RESID 107 (E): HA 3.992 3.992 4.141 -0.149
RESID 107 (E): C 179.272 179.272 178.554 0.718
RESID 107 (E): CA 59.141 59.141 58.246 0.895
RESID 107 (E): CB 28.756 28.756 29.641 -0.885
RESID 107 (E): H 7.752 7.752 7.571 0.181
RESID 108 (L): N 122.413 122.413 120.554 1.859
RESID 108 (L): HA 4.072 4.072 3.945 0.127
RESID 108 (L): C 178.553 178.553 178.783 -0.230
RESID 108 (L): CA 57.292 57.292 58.210 -0.918
RESID 108 (L): CB 41.443 41.443 41.953 -0.509
RESID 108 (L): H 8.793 8.793 8.278 0.515
RESID 109 (R): N 118.074 118.074 117.589 0.485
RESID 109 (R): HA 3.857 3.857 4.035 -0.178
RESID 109 (R): C 179.140 179.140 178.692 0.448
RESID 109 (R): CA 59.786 59.786 58.986 0.800
RESID 109 (R): CB 29.824 29.824 29.706 0.118
RESID 109 (R): H 8.421 8.421 7.864 0.557
RESID 110 (I): N 120.191 120.191 114.064 6.127
RESID 110 (I): HA 3.787 3.787 4.280 -0.493
RESID 110 (I): C 177.804 177.804 177.268 0.536
RESID 110 (I): CA 64.553 64.553 63.023 1.530
RESID 110 (I): CB 38.058 38.058 38.065 -0.007
RESID 110 (I): H 7.401 7.401 7.553 -0.152
RESID 111 (V): N 120.330 120.330 121.668 -1.338
RESID 111 (V): HA 3.763 3.763 3.711 0.052
RESID 111 (V): C 178.802 178.802 177.967 0.835
RESID 111 (V): CA 65.690 65.690 65.808 -0.118
RESID 111 (V): CB 31.592 31.592 31.250 0.342
RESID 111 (V): H 7.907 7.907 7.180 0.727
RESID 112 (M): N 116.794 116.794 117.490 -0.696
RESID 112 (M): HA 4.396 4.396 4.197 0.199
RESID 112 (M): C 178.890 178.890 178.235 0.655
RESID 112 (M): CA 56.719 56.719 57.022 -0.303
RESID 112 (M): CB 30.384 30.384 31.189 -0.805
RESID 112 (M): H 8.355 8.355 8.576 -0.221
RESID 113 (T): N 117.282 117.282 111.425 5.857
RESID 113 (T): HA 4.187 4.187 3.994 0.193
RESID 113 (T): C 178.112 178.112 176.693 1.419
RESID 113 (T): CA 65.902 65.902 65.989 -0.087
RESID 113 (T): CB 68.642 68.642 68.365 0.277
RESID 113 (T): H 8.314 8.314 7.846 0.468
RESID 114 (N): N 122.220 122.220 118.501 3.719
RESID 114 (N): HA 4.592 4.592 4.572 0.020
RESID 114 (N): C 176.644 176.644 177.090 -0.446
RESID 114 (N): CA 55.154 55.154 54.495 0.659
RESID 114 (N): CB 37.596 37.596 38.777 -1.181
RESID 114 (N): H 8.483 8.483 7.585 0.898
RESID 115 (R): N 117.970 117.970 117.570 0.400
RESID 115 (R): HA 4.429 4.429 4.373 0.056
RESID 115 (R): C 176.366 176.366 176.997 -0.631
RESID 115 (R): CA 56.399 56.399 57.123 -0.724
RESID 115 (R): CB 30.500 30.500 30.751 -0.251
RESID 115 (R): H 7.776 7.776 8.093 -0.317
RESID 116 (G): N 107.547 107.547 107.005 0.542
RESID 116 (G): C 174.384 174.384 175.089 -0.705
RESID 116 (G): CA 45.207 45.207 45.447 -0.240
RESID 116 (G): H 7.968 7.968 7.806 0.162
RESID 117 (E): N 119.975 119.975 122.158 -2.183
RESID 117 (E): HA 4.406 4.406 4.383 0.023
RESID 117 (E): C 175.558 175.558 175.673 -0.115
RESID 117 (E): CA 55.177 55.177 54.376 0.801
RESID 117 (E): CB 30.400 30.400 28.474 1.926
RESID 117 (E): H 7.934 7.934 7.893 0.041
RESID 118 (K): N 124.035 124.035 122.465 1.570
RESID 118 (K): HA 4.404 4.404 4.056 0.348
RESID 118 (K): C 175.441 175.441 176.043 -0.602
RESID 118 (K): CA 55.267 55.267 56.920 -1.653
RESID 118 (K): CB 31.850 31.850 32.760 -0.910
RESID 118 (K): H 8.626 8.626 7.518 1.108
RESID 119 (L): N 124.745 124.745 128.036 -3.291
RESID 119 (L): HA 4.770 4.770 4.766 0.004
RESID 119 (L): C 178.127 178.127 177.082 1.045
RESID 119 (L): CA 53.839 53.839 53.245 0.594
RESID 119 (L): CB 44.323 44.323 44.154 0.169
RESID 119 (L): H 8.140 8.140 8.339 -0.199
RESID 120 (T): N 114.555 114.555 118.943 -4.388
RESID 120 (T): HA 4.477 4.477 4.152 0.325
RESID 120 (T): C 175.514 175.514 175.312 0.202
RESID 120 (T): CA 60.613 60.613 63.207 -2.594
RESID 120 (T): CB 70.902 70.902 69.717 1.185
RESID 120 (T): H 9.220 9.220 8.566 0.654
RESID 121 (D): N 121.128 121.128 123.025 -1.897
RESID 121 (D): HA 4.228 4.228 4.203 0.025
RESID 121 (D): C 178.655 178.655 178.249 0.406
RESID 121 (D): CA 57.752 57.752 57.620 0.133
RESID 121 (D): CB 39.315 39.315 40.478 -1.163
RESID 121 (D): H 8.921 8.921 8.779 0.142
RESID 122 (E): N 119.266 119.266 120.087 -0.821
RESID 122 (E): HA 4.119 4.119 4.120 -0.001
RESID 122 (E): C 179.184 179.184 178.656 0.528
RESID 122 (E): CA 59.772 59.772 59.021 0.751
RESID 122 (E): CB 28.866 28.866 29.398 -0.531
RESID 122 (E): H 8.712 8.712 8.550 0.162
RESID 123 (E): N 120.455 120.455 118.120 2.335
RESID 123 (E): HA 4.023 4.023 4.128 -0.105
RESID 123 (E): C 180.123 180.123 179.015 1.108
RESID 123 (E): CA 59.090 59.090 58.868 0.222
RESID 123 (E): CB 30.213 30.213 29.440 0.773
RESID 123 (E): H 7.763 7.763 8.499 -0.736
RESID 124 (V): N 121.726 121.726 115.758 5.968
RESID 124 (V): HA 3.607 3.607 3.887 -0.280
RESID 124 (V): C 177.337 177.337 177.237 0.100
RESID 124 (V): CA 66.732 66.732 65.683 1.049
RESID 124 (V): CB 31.042 31.042 31.135 -0.093
RESID 124 (V): H 8.119 8.119 8.138 -0.019
RESID 125 (D): N 119.880 119.880 120.510 -0.630
RESID 125 (D): HA 4.351 4.351 4.418 -0.067
RESID 125 (D): C 179.323 179.323 178.159 1.164
RESID 125 (D): CA 57.375 57.375 57.250 0.125
RESID 125 (D): CB 40.112 40.112 41.328 -1.216
RESID 125 (D): H 8.051 8.051 7.688 0.363
RESID 126 (E): N 119.798 119.798 119.936 -0.138
RESID 126 (E): HA 4.021 4.021 4.062 -0.041
RESID 126 (E): C 177.966 177.966 178.488 -0.522
RESID 126 (E): CA 58.973 58.973 59.260 -0.287
RESID 126 (E): CB 29.084 29.084 29.884 -0.801
RESID 126 (E): H 8.047 8.047 7.538 0.509
RESID 127 (M): N 119.443 119.443 118.710 0.733
RESID 127 (M): HA 4.137 4.137 4.266 -0.129
RESID 127 (M): C 179.859 179.859 178.160 1.699
RESID 127 (M): CA 59.137 59.137 58.032 1.105
RESID 127 (M): CB 32.239 32.239 32.122 0.117
RESID 127 (M): H 7.795 7.795 7.764 0.031
RESID 128 (I): N 120.667 120.667 119.950 0.717
RESID 128 (I): HA 3.521 3.521 3.661 -0.140
RESID 128 (I): C 177.657 177.657 177.921 -0.264
RESID 128 (I): CA 63.812 63.812 65.218 -1.406
RESID 128 (I): CB 35.987 35.987 37.497 -1.510
RESID 128 (I): H 8.158 8.158 7.554 0.604
RESID 129 (R): N 119.725 119.725 117.567 2.158
RESID 129 (R): HA 4.069 4.069 4.129 -0.060
RESID 129 (R): C 178.920 178.920 178.028 0.892
RESID 129 (R): CA 59.615 59.615 58.490 1.125
RESID 129 (R): CB 29.882 29.882 30.078 -0.196
RESID 129 (R): H 8.270 8.270 7.520 0.750
RESID 130 (E): N 115.236 115.236 118.155 -2.919
RESID 130 (E): HA 4.094 4.094 4.166 -0.072
RESID 130 (E): C 177.349 177.349 177.540 -0.191
RESID 130 (E): CA 57.900 57.900 58.846 -0.946
RESID 130 (E): CB 29.823 29.823 29.708 0.115
RESID 130 (E): H 7.953 7.953 7.998 -0.045
RESID 131 (T): N 112.585 112.585 112.060 0.525
RESID 131 (T): HA 4.239 4.239 4.362 -0.123
RESID 131 (T): C 174.149 174.149 173.908 0.241
RESID 131 (T): CA 62.887 62.887 62.907 -0.020
RESID 131 (T): CB 69.337 69.337 69.465 -0.128
RESID 131 (T): H 7.465 7.465 7.442 0.023
RESID 132 (D): N 121.237 121.237 121.058 0.179
RESID 132 (D): HA 4.478 4.478 4.738 -0.260
RESID 132 (D): C 175.777 175.777 176.925 -1.148
RESID 132 (D): CA 53.954 53.954 53.461 0.493
RESID 132 (D): CB 40.440 40.440 42.452 -2.011
RESID 132 (D): H 8.070 8.070 8.094 -0.024
RESID 133 (I): N 127.244 127.244 124.643 2.601
RESID 133 (I): HA 3.976 3.976 4.032 -0.056
RESID 133 (I): C 177.628 177.628 176.777 0.851
RESID 133 (I): CA 62.866 62.866 62.907 -0.041
RESID 133 (I): CB 38.478 38.478 38.475 0.003
RESID 133 (I): H 8.345 8.345 8.421 -0.076
RESID 134 (D): N 116.893 116.893 118.674 -1.781
RESID 134 (D): HA 4.533 4.533 4.600 -0.067
RESID 134 (D): C 178.259 178.259 177.154 1.105
RESID 134 (D): CA 53.543 53.543 53.829 -0.286
RESID 134 (D): CB 39.838 39.838 40.335 -0.497
RESID 134 (D): H 8.297 8.297 8.074 0.223
RESID 135 (G): N 108.287 108.287 108.498 -0.211
RESID 135 (G): C 175.250 175.250 175.045 0.205
RESID 135 (G): CA 47.097 47.097 45.943 1.154
RESID 135 (G): H 7.623 7.623 8.105 -0.482
RESID 136 (D): N 120.541 120.541 119.078 1.463
RESID 136 (D): HA 4.480 4.480 4.535 -0.055
RESID 136 (D): C 177.584 177.584 177.552 0.032
RESID 136 (D): CA 53.375 53.375 53.579 -0.204
RESID 136 (D): CB 39.893 39.893 41.615 -1.722
RESID 136 (D): H 8.290 8.290 8.371 -0.081
RESID 137 (G): N 112.490 112.490 109.117 3.373
RESID 137 (G): C 172.828 172.828 173.297 -0.469
RESID 137 (G): CA 45.470 45.470 45.288 0.181
RESID 137 (G): H 10.224 10.224 8.053 2.171
RESID 138 (Q): N 115.266 115.266 117.397 -2.131
RESID 138 (Q): HA 4.869 4.869 5.304 -0.435
RESID 138 (Q): C 174.677 174.677 174.998 -0.321
RESID 138 (Q): CA 52.786 52.786 54.119 -1.333
RESID 138 (Q): CB 31.743 31.743 33.151 -1.408
RESID 138 (Q): H 7.992 7.992 8.265 -0.273
RESID 139 (V): N 125.667 125.667 124.990 0.677
RESID 139 (V): HA 5.112 5.112 4.481 0.631
RESID 139 (V): C 175.763 175.763 175.667 0.096
RESID 139 (V): CA 61.679 61.679 61.582 0.097
RESID 139 (V): CB 33.532 33.532 31.983 1.549
RESID 139 (V): H 9.227 9.227 8.727 0.500
RESID 140 (N): N 128.431 128.431 125.652 2.779
RESID 140 (N): HA 5.274 5.274 5.490 -0.216
RESID 140 (N): C 175.079 175.079 176.223 -1.144
RESID 140 (N): CA 50.666 50.666 50.588 0.078
RESID 140 (N): CB 38.227 38.227 41.384 -3.157
RESID 140 (N): H 9.360 9.360 8.744 0.616
RESID 141 (Y): N 119.146 119.146 122.679 -3.533
RESID 141 (Y): HA 3.386 3.386 3.402 -0.016
RESID 141 (Y): C 176.092 176.092 177.195 -1.103
RESID 141 (Y): CA 62.058 62.058 62.766 -0.708
RESID 141 (Y): CB 37.359 37.359 38.367 -1.008
RESID 141 (Y): H 8.451 8.451 8.917 -0.466
RESID 142 (E): N 118.431 118.431 119.561 -1.130
RESID 142 (E): HA 3.682 3.682 3.910 -0.228
RESID 142 (E): C 180.226 180.226 178.503 1.723
RESID 142 (E): CA 60.083 60.083 59.875 0.208
RESID 142 (E): CB 28.546 28.546 28.769 -0.223
RESID 142 (E): H 8.097 8.097 8.733 -0.636
RESID 143 (E): N 120.068 120.068 119.375 0.693
RESID 143 (E): HA 3.990 3.990 4.059 -0.069
RESID 143 (E): C 179.060 179.060 178.735 0.325
RESID 143 (E): CA 58.574 58.574 59.608 -1.034
RESID 143 (E): CB 29.182 29.182 29.576 -0.395
RESID 143 (E): H 8.667 8.667 8.178 0.489
RESID 144 (F): N 123.392 123.392 121.495 1.897
RESID 144 (F): HA 3.967 3.967 4.316 -0.349
RESID 144 (F): C 176.982 176.982 177.645 -0.663
RESID 144 (F): CA 61.446 61.446 61.015 0.431
RESID 144 (F): CB 39.695 39.695 39.819 -0.124
RESID 144 (F): H 8.731 8.731 8.716 0.015
RESID 145 (V): N 119.201 119.201 115.973 3.228
RESID 145 (V): HA 3.193 3.193 3.606 -0.413
RESID 145 (V): C 179.228 179.228 177.921 1.307
RESID 145 (V): CA 66.662 66.662 64.729 1.933
RESID 145 (V): CB 31.284 31.284 30.558 0.726
RESID 145 (V): H 8.671 8.671 7.744 0.927
RESID 146 (Q): N 119.252 119.252 120.897 -1.645
RESID 146 (Q): HA 3.916 3.916 3.859 0.057
RESID 146 (Q): C 177.825 177.825 178.142 -0.317
RESID 146 (Q): CA 58.567 58.567 59.620 -1.053
RESID 146 (Q): CB 27.820 27.820 28.346 -0.527
RESID 146 (Q): H 7.767 7.767 7.750 0.017
RESID 147 (R): N 118.529 118.529 118.214 0.315
RESID 147 (R): HA 4.172 4.172 4.015 0.157
RESID 147 (R): C 178.112 178.112 178.806 -0.694
RESID 147 (R): CA 57.509 57.509 58.979 -1.470
RESID 147 (R): CB 30.114 30.114 29.937 0.177
RESID 147 (R): H 7.628 7.628 7.690 -0.062
RESID 148 (M): N 115.755 115.755 116.222 -0.467
RESID 148 (M): HA 4.304 4.304 4.255 0.049
RESID 148 (M): C 177.628 177.628 178.246 -0.618
RESID 148 (M): CA 55.489 55.489 57.331 -1.842
RESID 148 (M): CB 31.773 31.773 31.662 0.111
RESID 148 (M): H 8.003 8.003 7.738 0.265
RESID 149 (T): N 110.062 110.062 112.871 -2.809
RESID 149 (T): HA 4.349 4.349 4.317 0.032
RESID 149 (T): C 174.149 174.149 174.629 -0.480
RESID 149 (T): CA 61.775 61.775 64.310 -2.535
RESID 149 (T): CB 69.780 69.780 69.595 0.185
RESID 149 (T): H 7.682 7.682 7.649 0.033
RESID 150 (A): N 126.503 126.503 121.134 5.369
RESID 150 (A): HA 4.330 4.330 4.536 -0.206
RESID 150 (A): CA 52.535 52.535 51.857 0.678
RESID 150 (A): CB 18.734 18.734 20.002 -1.268
RESID 150 (A): H 7.651 7.651 7.546 0.105
N HA C CA CB H
RESID 3 (M): 3.975 0.648 -0.396 -2.706 2.190 0.206
RESID 4 (A): 0.275 0.236 -0.696 -0.739 0.152 0.473
RESID 5 (D): 0.580 -0.099 -0.317 -0.080 -0.826 0.323
RESID 6 (Q): -0.103 -0.174 1.159 0.617 0.386 0.147
RESID 7 (L): -0.181 0.065 0.617 0.099 0.662 -0.067
RESID 8 (T): -5.847 0.239 -0.119 -1.309 0.242 0.277
RESID 9 (E): -0.183 -0.023 0.920 -0.068 -0.752 0.136
RESID 10 (E): 1.620 0.027 0.308 0.917 0.056 0.003
RESID 11 (Q): 0.706 -0.359 -0.257 0.142 0.153 0.149
RESID 12 (I): -1.988 -0.192 -0.494 0.030 -0.351 0.404
RESID 13 (A): -0.754 0.279 1.320 -0.458 -0.474 -0.199
RESID 14 (E): 1.185 0.212 1.208 0.064 -0.304 0.109
RESID 15 (F): 2.235 0.539 0.534 -2.453 -1.502 0.537
RESID 16 (K): 3.569 -0.254 0.332 0.368 -0.206 0.527
RESID 17 (E): -0.429 0.026 0.486 -0.170 -0.316 -0.261
RESID 18 (A): 0.905 0.043 -0.860 -0.088 -0.859 0.324
RESID 19 (F): 0.804 -0.658 -0.043 0.862 0.011 0.437
RESID 20 (S): -2.364 0.008 -0.721 -1.472 -0.457 -0.185
RESID 21 (L): 3.024 -0.225 0.031 -0.447 -0.243 0.168
RESID 22 (F): -4.868 -0.029 0.732 -1.281 0.873 -0.434
RESID 23 (D): -1.095 -0.322 1.157 -0.903 -0.978 -0.054
RESID 24 (K): 1.259 0.008 0.261 -0.505 -0.193 -0.131
RESID 25 (D): -2.173 0.134 0.437 -1.576 -1.133 0.190
RESID 26 (G): 0.302 ----- 0.288 1.342 ----- -0.106
RESID 27 (D): 0.947 -0.115 -0.204 0.423 -1.028 -0.143
RESID 28 (G): 3.551 ----- -0.129 -0.327 ----- 2.243
RESID 29 (T): 2.193 0.051 -0.499 -1.124 0.721 -0.211
RESID 30 (I): -0.653 0.493 -0.579 -0.634 1.704 0.892
RESID 31 (T): -3.535 0.158 -0.044 -1.685 2.158 -0.309
RESID 32 (T): -1.341 -0.059 0.428 -0.642 -1.206 0.172
RESID 33 (K): -0.287 0.225 1.232 -1.177 0.030 -0.736
RESID 34 (E): 2.862 -0.077 -0.409 0.400 -0.156 0.115
RESID 35 (L): -0.876 -0.211 0.000 -0.380 0.457 0.396
RESID 36 (G): 22.536 ----- -0.873 0.585 ----- 0.352
RESID 37 (T): -1.045 0.017 0.506 0.417 -0.494 0.128
RESID 38 (V): 0.227 -0.034 1.685 -0.361 0.108 0.302
RESID 39 (M): 0.260 0.073 0.723 -0.394 -1.251 0.515
RESID 40 (R): -0.165 0.420 3.105 -0.088 -1.438 0.678
RESID 41 (S): 3.703 0.170 -0.570 0.358 -0.568 0.617
RESID 42 (L): 0.651 0.086 0.216 -0.255 -0.019 -0.151
RESID 43 (G): 0.579 ----- -0.412 0.348 ----- 0.423
RESID 44 (Q): -2.489 0.090 -0.592 -0.742 0.550 -0.182
RESID 45 (N): -4.448 0.213 ----- 0.517 0.796 0.176
RESID 46 (P): ----- 0.106 1.240 -0.290 -1.203 -----
RESID 47 (T): -5.812 0.039 -0.859 -0.893 0.567 0.391
RESID 48 (E): -4.009 0.055 0.508 -0.207 -0.312 -0.192
RESID 49 (A): -0.725 -0.062 0.343 -0.174 -0.301 -0.081
RESID 50 (E): -1.180 -0.037 1.254 -0.463 -0.293 0.041
RESID 51 (L): 0.991 0.040 -0.779 0.235 1.673 0.533
RESID 52 (Q): -0.863 -0.070 0.199 -1.321 -0.282 -0.013
RESID 53 (D): -0.134 -0.052 -0.023 0.096 -0.992 0.418
RESID 54 (M): 1.110 -0.395 -0.024 0.227 0.196 0.029
RESID 55 (I): -3.434 -0.009 0.162 -0.990 -0.966 -0.161
RESID 56 (N): 2.235 -0.072 0.744 0.038 -0.619 0.689
RESID 57 (E): -1.375 -0.165 -0.195 0.657 -0.332 -0.378
RESID 58 (V): -3.622 0.230 0.005 -1.411 -0.310 -0.216
RESID 59 (D): 0.394 -0.253 0.360 -0.784 -1.501 -0.233
RESID 60 (A): -21.327 0.080 0.196 -0.090 -0.458 0.102
RESID 61 (D): -2.273 0.043 0.174 -1.212 -1.458 0.106
RESID 62 (G): -0.984 ----- -0.485 1.105 ----- -0.686
RESID 63 (N): -0.802 -0.027 0.139 -0.602 -1.704 -0.385
RESID 64 (G): 3.764 ----- 0.074 0.144 ----- 2.454
RESID 65 (T): -4.655 0.117 -0.123 -2.246 -0.832 -0.322
RESID 66 (I): -2.037 0.665 -0.140 -1.286 1.631 0.440
RESID 67 (D): -0.463 0.595 -0.658 -3.763 0.229 0.223
RESID 68 (F): -4.752 0.149 ----- 0.372 -1.448 -0.203
RESID 69 (P): ----- -0.105 1.589 0.880 -0.654 -----
RESID 70 (E): -0.367 -0.037 0.034 0.184 -0.264 0.240
RESID 71 (F): 1.334 -0.184 0.824 -0.120 0.420 0.947
RESID 72 (L): 1.650 0.175 0.273 0.353 -0.114 0.622
RESID 73 (T): 2.471 -0.139 0.633 0.942 -1.035 0.415
RESID 74 (M): -0.125 -0.418 0.009 0.922 0.390 0.119
RESID 75 (M): -0.525 -0.271 1.188 -1.739 -0.083 0.080
RESID 76 (A): 0.409 0.095 0.610 0.318 -0.035 0.217
RESID 77 (R): -2.050 0.143 -1.321 -1.051 -0.019 0.036
RESID 78 (K): 0.211 -0.247 0.053 -0.387 0.530 -0.215
RESID 79 (M): 0.112 -0.096 -0.440 0.363 0.466 0.198
RESID 80 (K): 0.592 0.395 -2.082 -3.557 0.977 0.383
RESID 81 (D): 3.745 0.285 -1.640 -3.158 0.425 -0.191
RESID 82 (T): -0.879 0.274 -1.692 -4.071 0.828 0.667
RESID 83 (D): 1.680 0.290 -1.558 -2.307 0.368 0.514
RESID 84 (S): 1.567 0.323 -0.625 -2.238 1.037 0.342
RESID 85 (E): 1.362 0.245 -0.636 -0.645 0.413 0.837
RESID 86 (E): -0.824 0.070 0.302 -0.039 -0.433 0.168
RESID 87 (E): -0.659 0.026 0.802 -0.205 -0.240 0.636
RESID 88 (L): 1.822 0.113 -0.068 0.306 0.134 0.616
RESID 89 (R): 0.835 0.033 0.738 0.446 0.282 -0.064
RESID 90 (E): 0.308 -0.050 -0.592 -0.391 0.148 -0.037
RESID 91 (A): -0.789 0.070 0.777 -0.168 -0.968 0.269
RESID 92 (F): -1.140 -0.398 -0.685 0.322 -0.305 0.234
RESID 93 (R): -1.749 0.068 0.737 -0.262 -0.219 0.442
RESID 94 (V): -1.550 -0.069 -0.189 -0.495 -0.032 -0.007
RESID 95 (E): 2.238 -0.042 -0.150 0.438 -0.739 -0.482
RESID 96 (D): -1.563 -0.283 0.929 -1.317 -1.954 0.294
RESID 97 (K): 0.867 -0.045 0.305 0.061 -0.058 -0.347
RESID 98 (D): -0.617 0.068 0.285 -1.534 -1.023 0.241
RESID 99 (G): 0.905 ----- -0.227 1.007 ----- -0.183
RESID 100 (N): 0.698 -0.090 -0.850 -0.614 -1.306 -0.090
RESID 101 (G): 5.550 ----- -0.509 -0.350 ----- 1.643
RESID 102 (Y): -2.934 -0.206 -0.543 -0.979 2.145 -0.399
RESID 103 (I): 3.210 0.190 -0.209 0.272 -0.462 1.672
RESID 104 (S): 2.165 -0.394 0.151 0.557 0.383 0.797
RESID 105 (A): -2.240 -0.278 0.614 0.167 -1.008 0.231
RESID 106 (A): -2.278 0.001 2.344 0.340 0.017 -0.304
RESID 107 (E): -0.089 -0.149 0.718 0.895 -0.885 0.181
RESID 108 (L): 1.859 0.127 -0.230 -0.918 -0.509 0.515
RESID 109 (R): 0.485 -0.178 0.448 0.800 0.118 0.557
RESID 110 (I): 6.127 -0.493 0.536 1.530 -0.007 -0.152
RESID 111 (V): -1.338 0.052 0.835 -0.118 0.342 0.727
RESID 112 (M): -0.696 0.199 0.655 -0.303 -0.805 -0.221
RESID 113 (T): 5.857 0.193 1.419 -0.087 0.277 0.468
RESID 114 (N): 3.719 0.020 -0.446 0.659 -1.181 0.898
RESID 115 (R): 0.400 0.056 -0.631 -0.724 -0.251 -0.317
RESID 116 (G): 0.542 ----- -0.705 -0.240 ----- 0.162
RESID 117 (E): -2.183 0.023 -0.115 0.801 1.926 0.041
RESID 118 (K): 1.570 0.348 -0.602 -1.653 -0.910 1.108
RESID 119 (L): -3.291 0.004 1.045 0.594 0.169 -0.199
RESID 120 (T): -4.388 0.325 0.202 -2.594 1.185 0.654
RESID 121 (D): -1.897 0.025 0.406 0.133 -1.163 0.142
RESID 122 (E): -0.821 -0.001 0.528 0.751 -0.531 0.162
RESID 123 (E): 2.335 -0.105 1.108 0.222 0.773 -0.736
RESID 124 (V): 5.968 -0.280 0.100 1.049 -0.093 -0.019
RESID 125 (D): -0.630 -0.067 1.164 0.125 -1.216 0.363
RESID 126 (E): -0.138 -0.041 -0.522 -0.287 -0.801 0.509
RESID 127 (M): 0.733 -0.129 1.699 1.105 0.117 0.031
RESID 128 (I): 0.717 -0.140 -0.264 -1.406 -1.510 0.604
RESID 129 (R): 2.158 -0.060 0.892 1.125 -0.196 0.750
RESID 130 (E): -2.919 -0.072 -0.191 -0.946 0.115 -0.045
RESID 131 (T): 0.525 -0.123 0.241 -0.020 -0.128 0.023
RESID 132 (D): 0.179 -0.260 -1.148 0.493 -2.011 -0.024
RESID 133 (I): 2.601 -0.056 0.851 -0.041 0.003 -0.076
RESID 134 (D): -1.781 -0.067 1.105 -0.286 -0.497 0.223
RESID 135 (G): -0.211 ----- 0.205 1.154 ----- -0.482
RESID 136 (D): 1.463 -0.055 0.032 -0.204 -1.722 -0.081
RESID 137 (G): 3.373 ----- -0.469 0.181 ----- 2.171
RESID 138 (Q): -2.131 -0.435 -0.321 -1.333 -1.408 -0.273
RESID 139 (V): 0.677 0.631 0.096 0.097 1.549 0.500
RESID 140 (N): 2.779 -0.216 -1.144 0.078 -3.157 0.616
RESID 141 (Y): -3.533 -0.016 -1.103 -0.708 -1.008 -0.466
RESID 142 (E): -1.130 -0.228 1.723 0.208 -0.223 -0.636
RESID 143 (E): 0.693 -0.069 0.325 -1.034 -0.395 0.489
RESID 144 (F): 1.897 -0.349 -0.663 0.431 -0.124 0.015
RESID 145 (V): 3.228 -0.413 1.307 1.933 0.726 0.927
RESID 146 (Q): -1.645 0.057 -0.317 -1.053 -0.527 0.017
RESID 147 (R): 0.315 0.157 -0.694 -1.470 0.177 -0.062
RESID 148 (M): -0.467 0.049 -0.618 -1.842 0.111 0.265
RESID 149 (T): -2.809 0.032 -0.480 -2.535 0.185 0.033
RESID 150 (A): 5.369 -0.206 ----- 0.678 -1.268 0.105
DATA CS_STAT_INFO N RMS: 3.459 ppm Count: 146 Average Difference: -0.069 +/- 3.470 ppm
DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 160 Average Difference: -0.041 +/- 0.257 ppm
DATA CS_STAT_INFO C RMS: 0.801 ppm Count: 146 Average Difference: -0.119 +/- 0.795 ppm
DATA CS_STAT_INFO CA RMS: 1.103 ppm Count: 149 Average Difference: 0.346 +/- 1.051 ppm
DATA CS_STAT_INFO CB RMS: 0.908 ppm Count: 138 Average Difference: 0.199 +/- 0.889 ppm
DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 147 Average Difference: -0.213 +/- 0.505 ppm
############################################################################
For conformer 16:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.421 4.421 4.404 0.017
RESID 2 (L): C 177.129 177.129 177.863 -0.734
RESID 2 (L): CA 55.122 55.122 54.703 0.419
RESID 2 (L): CB 42.453 42.453 41.864 0.589
RESID 2 (L): H 8.641 8.641 8.684 -0.043
RESID 3 (M): N 120.143 120.143 118.800 1.343
RESID 3 (M): HA 4.451 4.451 4.017 0.434
RESID 3 (M): C 176.835 176.835 177.948 -1.113
RESID 3 (M): CA 55.160 55.160 58.909 -3.749
RESID 3 (M): CB 32.584 32.584 31.393 1.191
RESID 3 (M): H 8.396 8.396 7.954 0.442
RESID 4 (A): N 123.344 123.344 120.428 2.916
RESID 4 (A): HA 4.060 4.060 4.093 -0.033
RESID 4 (A): C 177.922 177.922 178.607 -0.685
RESID 4 (A): CA 53.550 53.550 54.118 -0.568
RESID 4 (A): CB 18.556 18.556 18.257 0.299
RESID 4 (A): H 8.396 8.396 8.478 -0.082
RESID 5 (D): N 116.052 116.052 115.965 0.087
RESID 5 (D): HA 4.509 4.509 4.718 -0.209
RESID 5 (D): C 176.366 176.366 177.375 -1.009
RESID 5 (D): CA 54.623 54.623 55.528 -0.905
RESID 5 (D): CB 40.263 40.263 41.154 -0.891
RESID 5 (D): H 8.114 8.114 7.855 0.259
RESID 6 (Q): N 117.717 117.717 119.403 -1.686
RESID 6 (Q): HA 4.377 4.377 4.289 0.088
RESID 6 (Q): C 175.842 175.842 175.439 0.403
RESID 6 (Q): CA 55.311 55.311 54.885 0.427
RESID 6 (Q): CB 29.590 29.590 27.157 2.433
RESID 6 (Q): H 7.935 7.935 7.723 0.212
RESID 7 (L): N 121.086 121.086 119.348 1.738
RESID 7 (L): HA 4.676 4.676 4.533 0.143
RESID 7 (L): C 177.496 177.496 177.077 0.419
RESID 7 (L): CA 54.065 54.065 54.464 -0.399
RESID 7 (L): CB 43.268 43.268 43.089 0.179
RESID 7 (L): H 7.713 7.713 7.549 0.164
RESID 8 (T): N 112.688 112.688 115.582 -2.894
RESID 8 (T): HA 4.475 4.475 4.505 -0.030
RESID 8 (T): C 175.511 175.511 175.561 -0.050
RESID 8 (T): CA 60.256 60.256 59.688 0.568
RESID 8 (T): CB 71.019 71.019 70.133 0.886
RESID 8 (T): H 8.800 8.800 7.935 0.865
RESID 9 (E): N 120.380 120.380 120.506 -0.126
RESID 9 (E): HA 3.980 3.980 4.049 -0.069
RESID 9 (E): C 179.492 179.492 178.613 0.879
RESID 9 (E): CA 59.926 59.926 59.479 0.447
RESID 9 (E): CB 28.925 28.925 29.529 -0.604
RESID 9 (E): H 9.040 9.040 8.903 0.137
RESID 10 (E): N 119.361 119.361 118.918 0.443
RESID 10 (E): HA 4.074 4.074 3.992 0.082
RESID 10 (E): C 179.185 179.185 178.710 0.475
RESID 10 (E): CA 59.767 59.767 59.334 0.433
RESID 10 (E): CB 28.796 28.796 29.013 -0.217
RESID 10 (E): H 8.729 8.729 8.339 0.390
RESID 11 (Q): N 120.302 120.302 118.853 1.449
RESID 11 (Q): HA 3.868 3.868 3.679 0.189
RESID 11 (Q): C 178.318 178.318 178.444 -0.126
RESID 11 (Q): CA 58.384 58.384 57.917 0.467
RESID 11 (Q): CB 28.885 28.885 28.357 0.528
RESID 11 (Q): H 7.747 7.747 7.514 0.233
RESID 12 (I): N 119.533 119.533 120.323 -0.790
RESID 12 (I): HA 3.718 3.718 3.762 -0.044
RESID 12 (I): C 177.731 177.731 177.753 -0.022
RESID 12 (I): CA 65.959 65.959 64.859 1.100
RESID 12 (I): CB 37.511 37.511 37.677 -0.166
RESID 12 (I): H 8.456 8.456 8.204 0.252
RESID 13 (A): N 121.161 121.161 122.215 -1.054
RESID 13 (A): HA 4.139 4.139 3.933 0.206
RESID 13 (A): C 181.019 181.019 179.717 1.302
RESID 13 (A): CA 55.123 55.123 55.471 -0.348
RESID 13 (A): CB 17.504 17.504 18.144 -0.640
RESID 13 (A): H 8.018 8.018 7.775 0.243
RESID 14 (E): N 119.619 119.619 118.521 1.098
RESID 14 (E): HA 4.164 4.164 4.066 0.098
RESID 14 (E): C 180.534 180.534 179.471 1.063
RESID 14 (E): CA 59.124 59.124 59.019 0.105
RESID 14 (E): CB 28.853 28.853 29.218 -0.365
RESID 14 (E): H 7.792 7.792 7.893 -0.101
RESID 15 (F): N 120.089 120.089 116.910 3.179
RESID 15 (F): HA 5.064 5.064 4.726 0.338
RESID 15 (F): C 178.700 178.700 177.943 0.757
RESID 15 (F): CA 58.857 58.857 57.802 1.055
RESID 15 (F): CB 37.476 37.476 38.608 -1.132
RESID 15 (F): H 8.587 8.587 8.297 0.290
RESID 16 (K): N 123.715 123.715 120.867 2.848
RESID 16 (K): HA 4.045 4.045 4.170 -0.125
RESID 16 (K): C 179.327 179.327 178.712 0.615
RESID 16 (K): CA 59.870 59.870 59.475 0.395
RESID 16 (K): CB 31.573 31.573 31.682 -0.109
RESID 16 (K): H 9.256 9.256 8.491 0.765
RESID 17 (E): N 120.262 120.262 120.283 -0.021
RESID 17 (E): HA 4.156 4.156 4.061 0.095
RESID 17 (E): C 179.456 179.456 178.747 0.709
RESID 17 (E): CA 59.007 59.007 59.157 -0.150
RESID 17 (E): CB 28.809 28.809 28.988 -0.180
RESID 17 (E): H 7.774 7.774 8.002 -0.228
RESID 18 (A): N 122.590 122.590 122.164 0.426
RESID 18 (A): HA 4.315 4.315 3.957 0.358
RESID 18 (A): C 179.060 179.060 179.166 -0.106
RESID 18 (A): CA 54.829 54.829 54.662 0.167
RESID 18 (A): CB 17.798 17.798 18.151 -0.353
RESID 18 (A): H 8.001 8.001 7.579 0.422
RESID 19 (F): N 119.363 119.363 118.216 1.147
RESID 19 (F): HA 3.234 3.234 3.335 -0.101
RESID 19 (F): C 177.290 177.290 177.287 0.003
RESID 19 (F): CA 61.757 61.757 61.051 0.706
RESID 19 (F): CB 39.138 39.138 38.842 0.296
RESID 19 (F): H 8.859 8.859 8.225 0.634
RESID 20 (S): N 112.556 112.556 114.322 -1.766
RESID 20 (S): HA 4.142 4.142 4.115 0.027
RESID 20 (S): C 174.955 174.955 175.653 -0.698
RESID 20 (S): CA 61.007 61.007 61.928 -0.921
RESID 20 (S): CB 62.960 62.960 63.268 -0.308
RESID 20 (S): H 7.934 7.934 7.824 0.110
RESID 21 (L): N 120.816 120.816 120.936 -0.120
RESID 21 (L): HA 4.016 4.016 4.122 -0.106
RESID 21 (L): C 178.010 178.010 177.985 0.025
RESID 21 (L): CA 56.795 56.795 57.571 -0.776
RESID 21 (L): CB 41.132 41.132 42.143 -1.011
RESID 21 (L): H 7.434 7.434 7.572 -0.138
RESID 22 (F): N 115.049 115.049 113.953 1.096
RESID 22 (F): HA 4.244 4.244 4.328 -0.084
RESID 22 (F): C 176.762 176.762 176.909 -0.147
RESID 22 (F): CA 59.020 59.020 57.150 1.871
RESID 22 (F): CB 40.730 40.730 38.685 2.045
RESID 22 (F): H 7.326 7.326 7.756 -0.430
RESID 23 (D): N 117.496 117.496 119.759 -2.263
RESID 23 (D): HA 4.551 4.551 4.926 -0.375
RESID 23 (D): C 177.167 177.167 177.167 0.000
RESID 23 (D): CA 52.041 52.041 53.136 -1.095
RESID 23 (D): CB 38.598 38.598 39.519 -0.921
RESID 23 (D): H 7.851 7.851 7.879 -0.028
RESID 24 (K): N 124.470 124.470 124.210 0.260
RESID 24 (K): HA 3.984 3.984 4.043 -0.059
RESID 24 (K): C 178.127 178.127 177.653 0.474
RESID 24 (K): CA 58.158 58.158 58.557 -0.399
RESID 24 (K): CB 32.383 32.383 32.298 0.085
RESID 24 (K): H 7.687 7.687 7.839 -0.152
RESID 25 (D): N 113.822 113.822 117.075 -3.253
RESID 25 (D): HA 4.606 4.606 4.477 0.129
RESID 25 (D): C 177.687 177.687 177.354 0.333
RESID 25 (D): CA 52.459 52.459 53.820 -1.361
RESID 25 (D): CB 39.191 39.191 39.878 -0.687
RESID 25 (D): H 8.067 8.067 7.855 0.212
RESID 26 (G): N 109.208 109.208 109.007 0.201
RESID 26 (G): C 175.132 175.132 175.185 -0.053
RESID 26 (G): CA 46.874 46.874 46.193 0.681
RESID 26 (G): H 7.698 7.698 7.544 0.154
RESID 27 (D): N 120.603 120.603 119.823 0.780
RESID 27 (D): HA 4.523 4.523 4.634 -0.111
RESID 27 (D): C 177.452 177.452 177.792 -0.340
RESID 27 (D): CA 53.493 53.493 53.354 0.139
RESID 27 (D): CB 40.248 40.248 41.408 -1.161
RESID 27 (D): H 8.397 8.397 8.479 -0.082
RESID 28 (G): N 113.187 113.187 109.411 3.776
RESID 28 (G): C 173.679 173.679 173.767 -0.088
RESID 28 (G): CA 45.181 45.181 45.409 -0.228
RESID 28 (G): H 10.648 10.648 8.535 2.113
RESID 29 (T): N 112.865 112.865 111.080 1.785
RESID 29 (T): HA 5.310 5.310 5.360 -0.050
RESID 29 (T): C 172.872 172.872 173.638 -0.766
RESID 29 (T): CA 59.764 59.764 60.973 -1.209
RESID 29 (T): CB 72.319 72.319 71.907 0.412
RESID 29 (T): H 8.144 8.144 8.506 -0.362
RESID 30 (I): N 127.035 127.035 127.714 -0.679
RESID 30 (I): HA 4.980 4.980 4.531 0.449
RESID 30 (I): C 176.072 176.072 176.394 -0.322
RESID 30 (I): CA 60.144 60.144 60.559 -0.415
RESID 30 (I): CB 39.302 39.302 37.843 1.459
RESID 30 (I): H 9.821 9.821 9.006 0.815
RESID 31 (T): N 116.509 116.509 119.161 -2.652
RESID 31 (T): HA 4.800 4.800 4.686 0.114
RESID 31 (T): C 176.542 176.542 176.371 0.171
RESID 31 (T): CA 59.396 59.396 60.465 -1.069
RESID 31 (T): CB 72.162 72.162 70.347 1.815
RESID 31 (T): H 8.469 8.469 8.762 -0.293
RESID 32 (T): N 112.790 112.790 113.293 -0.503
RESID 32 (T): HA 3.803 3.803 3.860 -0.057
RESID 32 (T): C 177.188 177.188 176.637 0.551
RESID 32 (T): CA 66.253 66.253 66.683 -0.430
RESID 32 (T): CB 67.459 67.459 68.680 -1.221
RESID 32 (T): H 9.128 9.128 8.920 0.208
RESID 33 (K): N 120.844 120.844 121.536 -0.692
RESID 33 (K): HA 4.148 4.148 3.982 0.166
RESID 33 (K): C 179.880 179.880 178.748 1.132
RESID 33 (K): CA 58.939 58.939 59.806 -0.867
RESID 33 (K): CB 32.235 32.235 32.324 -0.089
RESID 33 (K): H 7.695 7.695 8.268 -0.573
RESID 34 (E): N 121.463 121.463 119.913 1.550
RESID 34 (E): HA 4.068 4.068 3.949 0.119
RESID 34 (E): C 179.140 179.140 178.979 0.161
RESID 34 (E): CA 59.139 59.139 59.230 -0.091
RESID 34 (E): CB 29.545 29.545 29.606 -0.061
RESID 34 (E): H 7.687 7.687 7.510 0.177
RESID 35 (L): N 120.583 120.583 120.631 -0.048
RESID 35 (L): HA 4.123 4.123 3.953 0.170
RESID 35 (L): C 178.934 178.934 178.829 0.105
RESID 35 (L): CA 57.827 57.827 57.959 -0.132
RESID 35 (L): CB 42.380 42.380 41.729 0.651
RESID 35 (L): H 8.745 8.745 8.199 0.546
RESID 36 (G): N 128.127 128.127 104.927 23.200
RESID 36 (G): C 175.177 175.177 176.147 -0.970
RESID 36 (G): CA 48.003 48.003 47.432 0.571
RESID 36 (G): H 8.670 8.670 8.231 0.439
RESID 37 (T): N 117.925 117.925 118.042 -0.117
RESID 37 (T): HA 3.938 3.938 4.042 -0.104
RESID 37 (T): C 177.137 177.137 176.368 0.769
RESID 37 (T): CA 66.648 66.648 66.537 0.111
RESID 37 (T): CB 68.383 68.383 68.509 -0.126
RESID 37 (T): H 7.930 7.930 7.640 0.290
RESID 38 (V): N 122.046 122.046 121.807 0.239
RESID 38 (V): HA 3.523 3.523 3.668 -0.145
RESID 38 (V): C 179.243 179.243 178.049 1.194
RESID 38 (V): CA 65.962 65.962 65.751 0.211
RESID 38 (V): CB 31.070 31.070 30.650 0.420
RESID 38 (V): H 7.643 7.643 8.062 -0.419
RESID 39 (M): N 118.442 118.442 117.494 0.948
RESID 39 (M): HA 4.133 4.133 3.990 0.143
RESID 39 (M): C 179.125 179.125 178.150 0.975
RESID 39 (M): CA 58.886 58.886 59.013 -0.127
RESID 39 (M): CB 31.211 31.211 32.054 -0.843
RESID 39 (M): H 8.497 8.497 7.781 0.716
RESID 40 (R): N 118.929 118.929 119.834 -0.905
RESID 40 (R): HA 4.833 4.833 4.417 0.416
RESID 40 (R): C 181.224 181.224 178.971 2.253
RESID 40 (R): CA 58.886 58.886 59.377 -0.491
RESID 40 (R): CB 28.835 28.835 30.061 -1.226
RESID 40 (R): H 8.536 8.536 7.878 0.658
RESID 41 (S): N 118.832 118.832 116.383 2.449
RESID 41 (S): HA 4.425 4.425 4.228 0.197
RESID 41 (S): C 174.839 174.839 175.256 -0.417
RESID 41 (S): CA 61.249 61.249 60.761 0.488
RESID 41 (S): CB 62.464 62.464 62.840 -0.376
RESID 41 (S): H 7.925 7.925 7.525 0.400
RESID 42 (L): N 120.676 120.676 120.484 0.192
RESID 42 (L): HA 4.517 4.517 4.371 0.146
RESID 42 (L): C 177.540 177.540 177.031 0.509
RESID 42 (L): CA 54.232 54.232 54.595 -0.363
RESID 42 (L): CB 41.670 41.670 41.374 0.296
RESID 42 (L): H 7.395 7.395 7.208 0.187
RESID 43 (G): N 106.840 106.840 106.591 0.249
RESID 43 (G): C 174.384 174.384 174.802 -0.418
RESID 43 (G): CA 45.308 45.308 44.745 0.563
RESID 43 (G): H 7.885 7.885 7.541 0.344
RESID 44 (Q): N 118.414 118.414 120.326 -1.912
RESID 44 (Q): HA 4.502 4.502 4.434 0.068
RESID 44 (Q): C 174.134 174.134 175.253 -1.119
RESID 44 (Q): CA 54.184 54.184 54.657 -0.473
RESID 44 (Q): CB 30.274 30.274 29.973 0.301
RESID 44 (Q): H 7.805 7.805 7.960 -0.155
RESID 45 (N): N 116.265 116.265 120.150 -3.885
RESID 45 (N): HA 5.201 5.201 5.107 0.094
RESID 45 (N): CA 50.957 50.957 51.534 -0.577
RESID 45 (N): CB 38.909 38.909 39.639 -0.730
RESID 45 (N): H 8.733 8.733 8.583 0.150
RESID 46 (P): HA 4.787 4.787 4.779 0.008
RESID 46 (P): C 177.745 177.745 176.869 0.876
RESID 46 (P): CA 62.105 62.105 62.109 -0.004
RESID 46 (P): CB 31.703 31.703 32.608 -0.905
RESID 47 (T): N 112.958 112.958 117.842 -4.884
RESID 47 (T): HA 4.451 4.451 4.465 -0.014
RESID 47 (T): C 175.159 175.159 175.567 -0.408
RESID 47 (T): CA 60.078 60.078 61.481 -1.403
RESID 47 (T): CB 71.001 71.001 70.388 0.613
RESID 47 (T): H 8.767 8.767 8.383 0.384
RESID 48 (E): N 120.607 120.607 126.079 -5.472
RESID 48 (E): HA 4.006 4.006 3.963 0.043
RESID 48 (E): C 178.949 178.949 178.388 0.561
RESID 48 (E): CA 59.741 59.741 59.754 -0.013
RESID 48 (E): CB 28.692 28.692 29.484 -0.792
RESID 48 (E): H 8.824 8.824 8.947 -0.123
RESID 49 (A): N 120.678 120.678 121.363 -0.685
RESID 49 (A): HA 4.119 4.119 4.091 0.028
RESID 49 (A): C 180.226 180.226 179.318 0.908
RESID 49 (A): CA 54.716 54.716 54.815 -0.099
RESID 49 (A): CB 17.873 17.873 18.107 -0.234
RESID 49 (A): H 8.279 8.279 8.174 0.105
RESID 50 (E): N 118.703 118.703 119.884 -1.181
RESID 50 (E): HA 4.052 4.052 4.101 -0.049
RESID 50 (E): C 180.182 180.182 178.938 1.244
RESID 50 (E): CA 58.857 58.857 58.866 -0.009
RESID 50 (E): CB 29.368 29.368 29.764 -0.396
RESID 50 (E): H 7.712 7.712 7.632 0.080
RESID 51 (L): N 120.420 120.420 117.800 2.620
RESID 51 (L): HA 4.094 4.094 4.090 0.004
RESID 51 (L): C 178.494 178.494 179.002 -0.508
RESID 51 (L): CA 57.679 57.679 56.564 1.115
RESID 51 (L): CB 42.056 42.056 40.579 1.477
RESID 51 (L): H 8.192 8.192 7.602 0.590
RESID 52 (Q): N 118.200 118.200 119.021 -0.821
RESID 52 (Q): HA 3.838 3.838 4.013 -0.175
RESID 52 (Q): C 178.518 178.518 177.839 0.679
RESID 52 (Q): CA 58.197 58.197 59.074 -0.877
RESID 52 (Q): CB 27.904 27.904 28.140 -0.236
RESID 52 (Q): H 8.212 8.212 8.122 0.090
RESID 53 (D): N 119.922 119.922 120.198 -0.276
RESID 53 (D): HA 4.430 4.430 4.472 -0.042
RESID 53 (D): C 178.635 178.635 178.481 0.154
RESID 53 (D): CA 57.262 57.262 57.267 -0.005
RESID 53 (D): CB 39.962 39.962 40.768 -0.806
RESID 53 (D): H 8.108 8.108 7.799 0.309
RESID 54 (M): N 119.290 119.290 118.739 0.551
RESID 54 (M): HA 4.044 4.044 4.449 -0.405
RESID 54 (M): C 178.876 178.876 179.155 -0.279
RESID 54 (M): CA 59.108 59.108 58.979 0.129
RESID 54 (M): CB 32.930 32.930 32.739 0.191
RESID 54 (M): H 7.865 7.865 7.346 0.519
RESID 55 (I): N 118.056 118.056 120.752 -2.696
RESID 55 (I): HA 3.515 3.515 3.666 -0.151
RESID 55 (I): C 177.760 177.760 177.555 0.205
RESID 55 (I): CA 64.480 64.480 65.048 -0.568
RESID 55 (I): CB 36.980 36.980 37.770 -0.790
RESID 55 (I): H 7.710 7.710 7.930 -0.220
RESID 56 (N): N 117.688 117.688 116.818 0.870
RESID 56 (N): HA 4.392 4.392 4.444 -0.052
RESID 56 (N): C 177.393 177.393 176.814 0.579
RESID 56 (N): CA 55.586 55.586 55.519 0.067
RESID 56 (N): CB 37.655 37.655 37.921 -0.266
RESID 56 (N): H 8.606 8.606 8.095 0.510
RESID 57 (E): N 116.316 116.316 117.487 -1.171
RESID 57 (E): HA 4.043 4.043 4.173 -0.130
RESID 57 (E): C 177.569 177.569 177.589 -0.020
RESID 57 (E): CA 58.632 58.632 58.327 0.305
RESID 57 (E): CB 30.099 30.099 30.197 -0.098
RESID 57 (E): H 7.580 7.580 7.867 -0.287
RESID 58 (V): N 108.390 108.390 112.093 -3.703
RESID 58 (V): HA 4.482 4.482 4.167 0.315
RESID 58 (V): C 175.749 175.749 175.480 0.269
RESID 58 (V): CA 60.417 60.417 62.286 -1.869
RESID 58 (V): CB 32.366 32.366 32.748 -0.383
RESID 58 (V): H 7.219 7.219 7.348 -0.129
RESID 59 (D): N 121.728 121.728 120.478 1.250
RESID 59 (D): HA 4.642 4.642 4.892 -0.250
RESID 59 (D): C 176.219 176.219 175.953 0.266
RESID 59 (D): CA 53.468 53.468 54.266 -0.798
RESID 59 (D): CB 39.865 39.865 41.693 -1.828
RESID 59 (D): H 7.674 7.674 7.914 -0.240
RESID 60 (A): N 109.214 109.214 129.890 -20.676
RESID 60 (A): HA 4.216 4.216 4.178 0.037
RESID 60 (A): C 178.626 178.626 178.468 0.158
RESID 60 (A): CA 53.985 53.985 54.038 -0.053
RESID 60 (A): CB 19.146 19.146 19.867 -0.721
RESID 60 (A): H 8.481 8.481 8.481 -0.000
RESID 61 (D): N 113.667 113.667 117.860 -4.193
RESID 61 (D): HA 4.623 4.623 4.485 0.138
RESID 61 (D): C 177.848 177.848 177.939 -0.091
RESID 61 (D): CA 52.411 52.411 54.285 -1.874
RESID 61 (D): CB 39.551 39.551 41.177 -1.626
RESID 61 (D): H 8.158 8.158 8.054 0.104
RESID 62 (G): N 108.314 108.314 109.327 -1.013
RESID 62 (G): C 174.933 174.933 175.080 -0.147
RESID 62 (G): CA 46.942 46.942 45.416 1.526
RESID 62 (G): H 7.585 7.585 8.366 -0.781
RESID 63 (N): N 118.384 118.384 118.422 -0.038
RESID 63 (N): HA 4.657 4.657 4.740 -0.083
RESID 63 (N): C 176.835 176.835 176.556 0.279
RESID 63 (N): CA 52.223 52.223 52.289 -0.066
RESID 63 (N): CB 37.366 37.366 39.016 -1.650
RESID 63 (N): H 8.086 8.086 8.652 -0.566
RESID 64 (G): N 113.412 113.412 110.214 3.198
RESID 64 (G): C 173.254 173.254 173.779 -0.525
RESID 64 (G): CA 45.397 45.397 45.404 -0.007
RESID 64 (G): H 10.618 10.618 8.054 2.564
RESID 65 (T): N 108.877 108.877 113.594 -4.717
RESID 65 (T): HA 4.766 4.766 4.695 0.071
RESID 65 (T): C 173.195 173.195 173.198 -0.003
RESID 65 (T): CA 59.301 59.301 61.103 -1.802
RESID 65 (T): CB 71.695 71.695 72.461 -0.766
RESID 65 (T): H 7.684 7.684 7.987 -0.303
RESID 66 (I): N 123.673 123.673 124.404 -0.731
RESID 66 (I): HA 5.190 5.190 4.416 0.774
RESID 66 (I): C 175.529 175.529 175.170 0.359
RESID 66 (I): CA 59.684 59.684 61.333 -1.649
RESID 66 (I): CB 39.417 39.417 38.726 0.691
RESID 66 (I): H 8.912 8.912 8.383 0.529
RESID 67 (D): N 128.135 128.135 127.699 0.436
RESID 67 (D): HA 5.384 5.384 5.168 0.216
RESID 67 (D): C 176.322 176.322 176.794 -0.472
RESID 67 (D): CA 51.843 51.843 53.616 -1.773
RESID 67 (D): CB 41.787 41.787 42.627 -0.840
RESID 67 (D): H 8.824 8.824 8.627 0.197
RESID 68 (F): N 118.627 118.627 123.268 -4.641
RESID 68 (F): HA 4.024 4.024 3.893 0.131
RESID 68 (F): CA 63.170 63.170 62.555 0.615
RESID 68 (F): CB 35.601 35.601 36.797 -1.196
RESID 68 (F): H 8.943 8.943 9.108 -0.165
RESID 69 (P): HA 3.876 3.876 3.967 -0.091
RESID 69 (P): C 180.037 180.037 178.811 1.226
RESID 69 (P): CA 66.392 66.392 65.762 0.630
RESID 69 (P): CB 30.374 30.374 30.909 -0.535
RESID 70 (E): N 117.615 117.615 118.605 -0.990
RESID 70 (E): HA 4.108 4.108 4.216 -0.108
RESID 70 (E): C 178.773 178.773 178.989 -0.216
RESID 70 (E): CA 58.566 58.566 58.511 0.055
RESID 70 (E): CB 29.026 29.026 29.376 -0.350
RESID 70 (E): H 7.969 7.969 7.834 0.135
RESID 71 (F): N 123.460 123.460 122.260 1.200
RESID 71 (F): HA 3.974 3.974 4.324 -0.350
RESID 71 (F): C 177.041 177.041 176.421 0.620
RESID 71 (F): CA 61.027 61.027 61.424 -0.397
RESID 71 (F): CB 39.707 39.707 39.455 0.252
RESID 71 (F): H 8.861 8.861 8.194 0.667
RESID 72 (L): N 118.749 118.749 118.570 0.179
RESID 72 (L): HA 3.368 3.368 3.625 -0.257
RESID 72 (L): C 178.949 178.949 178.882 0.067
RESID 72 (L): CA 57.596 57.596 58.162 -0.566
RESID 72 (L): CB 40.742 40.742 41.333 -0.591
RESID 72 (L): H 8.411 8.411 7.819 0.592
RESID 73 (T): N 115.213 115.213 110.419 4.794
RESID 73 (T): HA 3.753 3.753 4.060 -0.307
RESID 73 (T): C 175.955 175.955 176.336 -0.381
RESID 73 (T): CA 66.313 66.313 64.981 1.332
RESID 73 (T): CB 68.075 68.075 68.625 -0.550
RESID 73 (T): H 7.522 7.522 7.439 0.083
RESID 74 (M): N 121.455 121.455 122.511 -1.056
RESID 74 (M): HA 3.773 3.773 3.968 -0.195
RESID 74 (M): C 178.098 178.098 177.692 0.406
RESID 74 (M): CA 58.603 58.603 59.476 -0.873
RESID 74 (M): CB 32.905 32.905 32.624 0.281
RESID 74 (M): H 7.783 7.783 7.516 0.267
RESID 75 (M): N 116.557 116.557 115.936 0.621
RESID 75 (M): HA 3.998 3.998 3.974 0.024
RESID 75 (M): C 178.700 178.700 177.972 0.728
RESID 75 (M): CA 55.472 55.472 58.416 -2.944
RESID 75 (M): CB 30.693 30.693 31.563 -0.870
RESID 75 (M): H 8.077 8.077 7.988 0.089
RESID 76 (A): N 122.410 122.410 122.537 -0.127
RESID 76 (A): HA 4.089 4.089 3.962 0.127
RESID 76 (A): C 179.683 179.683 179.384 0.299
RESID 76 (A): CA 54.376 54.376 54.689 -0.313
RESID 76 (A): CB 17.779 17.779 18.037 -0.258
RESID 76 (A): H 8.303 8.303 7.453 0.850
RESID 77 (R): N 116.451 116.451 118.101 -1.650
RESID 77 (R): HA 4.102 4.102 4.077 0.025
RESID 77 (R): C 177.701 177.701 178.193 -0.492
RESID 77 (R): CA 58.042 58.042 58.283 -0.241
RESID 77 (R): CB 30.008 30.008 29.987 0.021
RESID 77 (R): H 7.622 7.622 7.852 -0.230
RESID 78 (K): N 118.021 118.021 117.010 1.011
RESID 78 (K): HA 4.239 4.239 4.262 -0.023
RESID 78 (K): C 177.525 177.525 178.377 -0.852
RESID 78 (K): CA 56.721 56.721 58.119 -1.398
RESID 78 (K): CB 32.213 32.213 32.799 -0.586
RESID 78 (K): H 7.577 7.577 7.690 -0.113
RESID 79 (M): N 118.929 118.929 119.184 -0.255
RESID 79 (M): HA 4.351 4.351 4.156 0.195
RESID 79 (M): C 176.322 176.322 176.438 -0.116
RESID 79 (M): CA 56.345 56.345 56.471 -0.126
RESID 79 (M): CB 32.946 32.946 33.041 -0.095
RESID 79 (M): H 7.772 7.772 7.869 -0.097
RESID 80 (K): N 120.686 120.686 117.827 2.859
RESID 80 (K): HA 4.327 4.327 3.902 0.425
RESID 80 (K): C 176.395 176.395 175.392 1.003
RESID 80 (K): CA 56.144 56.144 57.436 -1.292
RESID 80 (K): CB 32.808 32.808 30.469 2.339
RESID 80 (K): H 7.955 7.955 7.887 0.068
RESID 81 (D): N 121.721 121.721 118.798 2.923
RESID 81 (D): HA 4.689 4.689 4.562 0.127
RESID 81 (D): C 176.644 176.644 178.181 -1.537
RESID 81 (D): CA 54.286 54.286 54.769 -0.483
RESID 81 (D): CB 40.793 40.793 41.654 -0.862
RESID 81 (D): H 8.341 8.341 8.182 0.159
RESID 82 (T): N 114.594 114.594 111.822 2.772
RESID 82 (T): HA 4.323 4.323 4.196 0.127
RESID 82 (T): C 174.584 174.584 176.135 -1.551
RESID 82 (T): CA 61.955 61.955 64.875 -2.920
RESID 82 (T): CB 69.586 69.586 68.406 1.181
RESID 82 (T): H 8.123 8.123 8.010 0.113
RESID 83 (D): N 123.126 123.126 120.608 2.518
RESID 83 (D): HA 4.699 4.699 4.704 -0.005
RESID 83 (D): C 176.674 176.674 176.880 -0.206
RESID 83 (D): CA 54.491 54.491 54.487 0.004
RESID 83 (D): CB 41.040 41.040 40.240 0.800
RESID 83 (D): H 8.439 8.439 8.479 -0.040
RESID 84 (S): N 116.982 116.982 114.680 2.302
RESID 84 (S): HA 4.458 4.458 4.378 0.080
RESID 84 (S): C 175.393 175.393 175.411 -0.018
RESID 84 (S): CA 58.943 58.943 60.507 -1.564
RESID 84 (S): CB 63.550 63.550 63.914 -0.364
RESID 84 (S): H 8.418 8.418 7.586 0.832
RESID 85 (E): N 122.632 122.632 121.273 1.359
RESID 85 (E): HA 4.211 4.211 4.030 0.181
RESID 85 (E): C 177.716 177.716 178.453 -0.737
RESID 85 (E): CA 58.539 58.539 59.502 -0.963
RESID 85 (E): CB 29.227 29.227 29.115 0.112
RESID 85 (E): H 8.504 8.504 7.744 0.760
RESID 86 (E): N 119.077 119.077 120.421 -1.344
RESID 86 (E): HA 4.061 4.061 4.086 -0.025
RESID 86 (E): C 178.885 178.885 178.837 0.048
RESID 86 (E): CA 59.365 59.365 59.152 0.213
RESID 86 (E): CB 29.065 29.065 29.295 -0.230
RESID 86 (E): H 8.333 8.333 8.450 -0.117
RESID 87 (E): N 119.138 119.138 120.324 -1.186
RESID 87 (E): HA 4.146 4.146 4.126 0.020
RESID 87 (E): C 179.823 179.823 179.042 0.781
RESID 87 (E): CA 58.910 58.910 58.994 -0.084
RESID 87 (E): CB 29.266 29.266 29.189 0.077
RESID 87 (E): H 8.130 8.130 7.903 0.227
RESID 88 (L): N 122.103 122.103 120.408 1.695
RESID 88 (L): HA 4.391 4.391 4.322 0.069
RESID 88 (L): C 178.905 178.905 178.346 0.559
RESID 88 (L): CA 57.716 57.716 57.041 0.674
RESID 88 (L): CB 41.861 41.861 42.090 -0.229
RESID 88 (L): H 8.152 8.152 8.158 -0.006
RESID 89 (R): N 120.092 120.092 119.952 0.140
RESID 89 (R): HA 4.050 4.050 4.105 -0.055
RESID 89 (R): C 179.507 179.507 178.316 1.191
RESID 89 (R): CA 59.411 59.411 59.779 -0.368
RESID 89 (R): CB 29.460 29.460 30.163 -0.703
RESID 89 (R): H 8.499 8.499 8.209 0.290
RESID 90 (E): N 119.315 119.315 118.301 1.014
RESID 90 (E): HA 4.167 4.167 4.159 0.008
RESID 90 (E): C 178.068 178.068 178.074 -0.006
RESID 90 (E): CA 58.590 58.590 59.172 -0.582
RESID 90 (E): CB 28.929 28.929 29.812 -0.883
RESID 90 (E): H 8.040 8.040 7.787 0.253
RESID 91 (A): N 121.794 121.794 121.401 0.393
RESID 91 (A): HA 4.211 4.211 4.199 0.012
RESID 91 (A): C 179.855 179.855 179.778 0.077
RESID 91 (A): CA 54.726 54.726 54.676 0.050
RESID 91 (A): CB 17.570 17.570 18.432 -0.862
RESID 91 (A): H 7.996 7.996 7.679 0.317
RESID 92 (F): N 119.368 119.368 118.470 0.898
RESID 92 (F): HA 3.130 3.130 3.803 -0.673
RESID 92 (F): C 176.454 176.454 176.366 0.088
RESID 92 (F): CA 61.232 61.232 59.995 1.237
RESID 92 (F): CB 38.927 38.927 39.331 -0.404
RESID 92 (F): H 8.360 8.360 8.021 0.339
RESID 93 (R): N 117.178 117.178 120.319 -3.141
RESID 93 (R): HA 3.865 3.865 4.079 -0.214
RESID 93 (R): C 178.421 178.421 178.059 0.362
RESID 93 (R): CA 58.841 58.841 58.182 0.659
RESID 93 (R): CB 29.906 29.906 29.580 0.326
RESID 93 (R): H 7.895 7.895 7.384 0.511
RESID 94 (V): N 115.719 115.719 114.902 0.817
RESID 94 (V): HA 3.600 3.600 3.751 -0.151
RESID 94 (V): C 177.334 177.334 177.101 0.233
RESID 94 (V): CA 65.032 65.032 65.555 -0.523
RESID 94 (V): CB 31.544 31.544 31.152 0.392
RESID 94 (V): H 7.541 7.541 7.888 -0.347
RESID 95 (E): N 117.921 117.921 118.153 -0.232
RESID 95 (E): HA 4.008 4.008 4.049 -0.041
RESID 95 (E): C 176.953 176.953 176.585 0.368
RESID 95 (E): CA 58.256 58.256 58.044 0.212
RESID 95 (E): CB 28.687 28.687 29.784 -1.097
RESID 95 (E): H 7.011 7.011 7.455 -0.444
RESID 96 (D): N 117.365 117.365 119.354 -1.989
RESID 96 (D): HA 4.450 4.450 4.639 -0.189
RESID 96 (D): C 177.202 177.202 176.448 0.754
RESID 96 (D): CA 51.473 51.473 53.485 -2.012
RESID 96 (D): CB 38.074 38.074 40.320 -2.246
RESID 96 (D): H 7.626 7.626 7.408 0.218
RESID 97 (K): N 124.733 124.733 124.593 0.140
RESID 97 (K): HA 3.901 3.901 3.979 -0.078
RESID 97 (K): C 178.333 178.333 178.080 0.253
RESID 97 (K): CA 58.605 58.605 58.177 0.428
RESID 97 (K): CB 32.430 32.430 32.571 -0.140
RESID 97 (K): H 7.357 7.357 7.742 -0.385
RESID 98 (D): N 114.048 114.048 115.074 -1.026
RESID 98 (D): HA 4.568 4.568 4.441 0.127
RESID 98 (D): C 177.775 177.775 177.468 0.307
RESID 98 (D): CA 52.657 52.657 54.329 -1.672
RESID 98 (D): CB 39.593 39.593 40.450 -0.857
RESID 98 (D): H 8.352 8.352 7.932 0.420
RESID 99 (G): N 109.454 109.454 108.863 0.591
RESID 99 (G): C 175.082 175.082 175.510 -0.428
RESID 99 (G): CA 46.827 46.827 45.754 1.073
RESID 99 (G): H 7.828 7.828 8.027 -0.199
RESID 100 (N): N 119.607 119.607 118.959 0.648
RESID 100 (N): HA 4.635 4.635 4.581 0.054
RESID 100 (N): C 175.969 175.969 176.545 -0.576
RESID 100 (N): CA 52.483 52.483 53.349 -0.866
RESID 100 (N): CB 37.881 37.881 38.548 -0.667
RESID 100 (N): H 8.334 8.334 8.379 -0.045
RESID 101 (G): N 113.007 113.007 107.619 5.388
RESID 101 (G): C 172.314 172.314 173.293 -0.979
RESID 101 (G): CA 44.682 44.682 45.100 -0.418
RESID 101 (G): H 10.640 10.640 8.850 1.790
RESID 102 (Y): N 115.913 115.913 114.191 1.722
RESID 102 (Y): HA 5.186 5.186 5.844 -0.658
RESID 102 (Y): C 174.736 174.736 173.888 0.848
RESID 102 (Y): CA 55.662 55.662 55.100 0.562
RESID 102 (Y): CB 42.801 42.801 40.809 1.992
RESID 102 (Y): H 7.610 7.610 8.006 -0.396
RESID 103 (I): N 127.698 127.698 123.358 4.340
RESID 103 (I): HA 4.816 4.816 4.690 0.126
RESID 103 (I): C 175.634 175.634 176.338 -0.704
RESID 103 (I): CA 60.438 60.438 59.328 1.111
RESID 103 (I): CB 38.919 38.919 37.572 1.347
RESID 103 (I): H 10.228 10.228 8.539 1.689
RESID 104 (S): N 123.581 123.581 122.348 1.233
RESID 104 (S): HA 4.849 4.849 4.822 0.027
RESID 104 (S): C 175.191 175.191 175.287 -0.096
RESID 104 (S): CA 55.499 55.499 56.110 -0.611
RESID 104 (S): CB 66.371 66.371 65.169 1.202
RESID 104 (S): H 8.947 8.947 8.297 0.650
RESID 105 (A): N 122.829 122.829 127.444 -4.615
RESID 105 (A): HA 3.929 3.929 4.108 -0.179
RESID 105 (A): C 179.272 179.272 178.879 0.393
RESID 105 (A): CA 55.660 55.660 55.249 0.411
RESID 105 (A): CB 17.683 17.683 18.585 -0.902
RESID 105 (A): H 9.251 9.251 9.155 0.096
RESID 106 (A): N 118.442 118.442 120.775 -2.333
RESID 106 (A): HA 4.037 4.037 3.936 0.101
RESID 106 (A): C 181.180 181.180 178.635 2.545
RESID 106 (A): CA 54.841 54.841 54.934 -0.093
RESID 106 (A): CB 18.043 18.043 18.050 -0.007
RESID 106 (A): H 8.209 8.209 7.695 0.514
RESID 107 (E): N 118.406 118.406 118.140 0.266
RESID 107 (E): HA 3.992 3.992 4.095 -0.103
RESID 107 (E): C 179.272 179.272 178.636 0.636
RESID 107 (E): CA 59.141 59.141 58.397 0.744
RESID 107 (E): CB 28.756 28.756 29.449 -0.693
RESID 107 (E): H 7.752 7.752 7.710 0.042
RESID 108 (L): N 122.413 122.413 120.693 1.720
RESID 108 (L): HA 4.072 4.072 3.959 0.113
RESID 108 (L): C 178.553 178.553 178.863 -0.310
RESID 108 (L): CA 57.292 57.292 57.930 -0.638
RESID 108 (L): CB 41.443 41.443 41.677 -0.234
RESID 108 (L): H 8.793 8.793 7.949 0.844
RESID 109 (R): N 118.074 118.074 118.439 -0.365
RESID 109 (R): HA 3.857 3.857 3.972 -0.115
RESID 109 (R): C 179.140 179.140 179.107 0.033
RESID 109 (R): CA 59.786 59.786 59.044 0.742
RESID 109 (R): CB 29.824 29.824 29.576 0.248
RESID 109 (R): H 8.421 8.421 7.804 0.617
RESID 110 (I): N 120.191 120.191 119.605 0.586
RESID 110 (I): HA 3.787 3.787 3.982 -0.195
RESID 110 (I): C 177.804 177.804 177.620 0.184
RESID 110 (I): CA 64.553 64.553 63.254 1.299
RESID 110 (I): CB 38.058 38.058 38.017 0.041
RESID 110 (I): H 7.401 7.401 7.333 0.068
RESID 111 (V): N 120.330 120.330 121.582 -1.252
RESID 111 (V): HA 3.763 3.763 3.805 -0.042
RESID 111 (V): C 178.802 178.802 178.262 0.540
RESID 111 (V): CA 65.690 65.690 66.028 -0.338
RESID 111 (V): CB 31.592 31.592 31.849 -0.257
RESID 111 (V): H 7.907 7.907 7.371 0.536
RESID 112 (M): N 116.794 116.794 116.578 0.216
RESID 112 (M): HA 4.396 4.396 4.290 0.106
RESID 112 (M): C 178.890 178.890 178.438 0.452
RESID 112 (M): CA 56.719 56.719 55.825 0.894
RESID 112 (M): CB 30.384 30.384 30.776 -0.392
RESID 112 (M): H 8.355 8.355 8.544 -0.189
RESID 113 (T): N 117.282 117.282 115.049 2.233
RESID 113 (T): HA 4.187 4.187 3.989 0.198
RESID 113 (T): C 178.112 178.112 176.212 1.900
RESID 113 (T): CA 65.902 65.902 67.085 -1.183
RESID 113 (T): CB 68.642 68.642 68.293 0.349
RESID 113 (T): H 8.314 8.314 7.795 0.519
RESID 114 (N): N 122.220 122.220 117.983 4.237
RESID 114 (N): HA 4.592 4.592 4.575 0.017
RESID 114 (N): C 176.644 176.644 176.981 -0.337
RESID 114 (N): CA 55.154 55.154 54.781 0.373
RESID 114 (N): CB 37.596 37.596 37.941 -0.345
RESID 114 (N): H 8.483 8.483 7.753 0.730
RESID 115 (R): N 117.970 117.970 118.835 -0.865
RESID 115 (R): HA 4.429 4.429 4.327 0.102
RESID 115 (R): C 176.366 176.366 177.200 -0.834
RESID 115 (R): CA 56.399 56.399 57.058 -0.659
RESID 115 (R): CB 30.500 30.500 30.225 0.275
RESID 115 (R): H 7.776 7.776 8.154 -0.378
RESID 116 (G): N 107.547 107.547 106.864 0.683
RESID 116 (G): C 174.384 174.384 174.395 -0.011
RESID 116 (G): CA 45.207 45.207 45.549 -0.342
RESID 116 (G): H 7.968 7.968 7.880 0.088
RESID 117 (E): N 119.975 119.975 120.288 -0.313
RESID 117 (E): HA 4.406 4.406 4.397 0.009
RESID 117 (E): C 175.558 175.558 175.610 -0.052
RESID 117 (E): CA 55.177 55.177 54.415 0.762
RESID 117 (E): CB 30.400 30.400 28.984 1.416
RESID 117 (E): H 7.934 7.934 7.793 0.141
RESID 118 (K): N 124.035 124.035 120.890 3.145
RESID 118 (K): HA 4.404 4.404 4.086 0.318
RESID 118 (K): C 175.441 175.441 176.374 -0.933
RESID 118 (K): CA 55.267 55.267 56.911 -1.644
RESID 118 (K): CB 31.850 31.850 31.960 -0.110
RESID 118 (K): H 8.626 8.626 7.663 0.963
RESID 119 (L): N 124.745 124.745 126.734 -1.989
RESID 119 (L): HA 4.770 4.770 4.442 0.328
RESID 119 (L): C 178.127 178.127 177.520 0.607
RESID 119 (L): CA 53.839 53.839 53.668 0.171
RESID 119 (L): CB 44.323 44.323 43.685 0.638
RESID 119 (L): H 8.140 8.140 8.065 0.075
RESID 120 (T): N 114.555 114.555 118.482 -3.927
RESID 120 (T): HA 4.477 4.477 4.175 0.302
RESID 120 (T): C 175.514 175.514 175.202 0.312
RESID 120 (T): CA 60.613 60.613 62.981 -2.368
RESID 120 (T): CB 70.902 70.902 69.523 1.379
RESID 120 (T): H 9.220 9.220 8.563 0.657
RESID 121 (D): N 121.128 121.128 122.653 -1.525
RESID 121 (D): HA 4.228 4.228 4.288 -0.060
RESID 121 (D): C 178.655 178.655 178.390 0.265
RESID 121 (D): CA 57.752 57.752 58.136 -0.384
RESID 121 (D): CB 39.315 39.315 40.763 -1.448
RESID 121 (D): H 8.921 8.921 8.808 0.113
RESID 122 (E): N 119.266 119.266 119.610 -0.344
RESID 122 (E): HA 4.119 4.119 4.029 0.090
RESID 122 (E): C 179.184 179.184 178.394 0.790
RESID 122 (E): CA 59.772 59.772 59.465 0.307
RESID 122 (E): CB 28.866 28.866 29.504 -0.638
RESID 122 (E): H 8.712 8.712 8.611 0.102
RESID 123 (E): N 120.455 120.455 118.472 1.983
RESID 123 (E): HA 4.023 4.023 4.100 -0.077
RESID 123 (E): C 180.123 180.123 179.283 0.840
RESID 123 (E): CA 59.090 59.090 58.912 0.178
RESID 123 (E): CB 30.213 30.213 29.443 0.770
RESID 123 (E): H 7.763 7.763 7.667 0.096
RESID 124 (V): N 121.726 121.726 115.802 5.924
RESID 124 (V): HA 3.607 3.607 3.831 -0.224
RESID 124 (V): C 177.337 177.337 177.162 0.175
RESID 124 (V): CA 66.732 66.732 66.412 0.320
RESID 124 (V): CB 31.042 31.042 31.044 -0.002
RESID 124 (V): H 8.119 8.119 8.136 -0.017
RESID 125 (D): N 119.880 119.880 121.229 -1.349
RESID 125 (D): HA 4.351 4.351 4.365 -0.014
RESID 125 (D): C 179.323 179.323 177.937 1.386
RESID 125 (D): CA 57.375 57.375 58.000 -0.625
RESID 125 (D): CB 40.112 40.112 40.791 -0.679
RESID 125 (D): H 8.051 8.051 7.588 0.463
RESID 126 (E): N 119.798 119.798 120.346 -0.548
RESID 126 (E): HA 4.021 4.021 4.046 -0.025
RESID 126 (E): C 177.966 177.966 178.946 -0.980
RESID 126 (E): CA 58.973 58.973 59.430 -0.457
RESID 126 (E): CB 29.084 29.084 29.630 -0.546
RESID 126 (E): H 8.047 8.047 8.129 -0.082
RESID 127 (M): N 119.443 119.443 117.327 2.116
RESID 127 (M): HA 4.137 4.137 4.448 -0.311
RESID 127 (M): C 179.859 179.859 178.717 1.142
RESID 127 (M): CA 59.137 59.137 58.999 0.138
RESID 127 (M): CB 32.239 32.239 32.882 -0.643
RESID 127 (M): H 7.795 7.795 7.480 0.315
RESID 128 (I): N 120.667 120.667 117.757 2.910
RESID 128 (I): HA 3.521 3.521 3.864 -0.343
RESID 128 (I): C 177.657 177.657 178.503 -0.846
RESID 128 (I): CA 63.812 63.812 62.864 0.948
RESID 128 (I): CB 35.987 35.987 36.652 -0.665
RESID 128 (I): H 8.158 8.158 7.592 0.566
RESID 129 (R): N 119.725 119.725 119.151 0.574
RESID 129 (R): HA 4.069 4.069 4.079 -0.010
RESID 129 (R): C 178.920 178.920 177.773 1.147
RESID 129 (R): CA 59.615 59.615 59.222 0.393
RESID 129 (R): CB 29.882 29.882 30.278 -0.396
RESID 129 (R): H 8.270 8.270 7.744 0.526
RESID 130 (E): N 115.236 115.236 115.186 0.050
RESID 130 (E): HA 4.094 4.094 4.131 -0.037
RESID 130 (E): C 177.349 177.349 177.097 0.252
RESID 130 (E): CA 57.900 57.900 57.993 -0.093
RESID 130 (E): CB 29.823 29.823 29.772 0.051
RESID 130 (E): H 7.953 7.953 7.972 -0.019
RESID 131 (T): N 112.585 112.585 109.767 2.818
RESID 131 (T): HA 4.239 4.239 4.408 -0.169
RESID 131 (T): C 174.149 174.149 174.153 -0.004
RESID 131 (T): CA 62.887 62.887 62.819 0.068
RESID 131 (T): CB 69.337 69.337 70.688 -1.351
RESID 131 (T): H 7.465 7.465 7.406 0.059
RESID 132 (D): N 121.237 121.237 121.459 -0.222
RESID 132 (D): HA 4.478 4.478 4.906 -0.428
RESID 132 (D): C 175.777 175.777 177.157 -1.380
RESID 132 (D): CA 53.954 53.954 52.973 0.981
RESID 132 (D): CB 40.440 40.440 42.885 -2.445
RESID 132 (D): H 8.070 8.070 7.854 0.216
RESID 133 (I): N 127.244 127.244 120.474 6.770
RESID 133 (I): HA 3.976 3.976 4.248 -0.272
RESID 133 (I): C 177.628 177.628 176.183 1.445
RESID 133 (I): CA 62.866 62.866 62.521 0.345
RESID 133 (I): CB 38.478 38.478 38.287 0.191
RESID 133 (I): H 8.345 8.345 8.358 -0.013
RESID 134 (D): N 116.893 116.893 119.942 -3.049
RESID 134 (D): HA 4.533 4.533 4.595 -0.062
RESID 134 (D): C 178.259 178.259 177.403 0.856
RESID 134 (D): CA 53.543 53.543 53.869 -0.326
RESID 134 (D): CB 39.838 39.838 40.547 -0.709
RESID 134 (D): H 8.297 8.297 8.197 0.100
RESID 135 (G): N 108.287 108.287 108.477 -0.190
RESID 135 (G): C 175.250 175.250 175.506 -0.256
RESID 135 (G): CA 47.097 47.097 45.952 1.145
RESID 135 (G): H 7.623 7.623 8.098 -0.475
RESID 136 (D): N 120.541 120.541 120.578 -0.037
RESID 136 (D): HA 4.480 4.480 4.508 -0.028
RESID 136 (D): C 177.584 177.584 177.927 -0.343
RESID 136 (D): CA 53.375 53.375 53.787 -0.412
RESID 136 (D): CB 39.893 39.893 41.041 -1.148
RESID 136 (D): H 8.290 8.290 8.423 -0.133
RESID 137 (G): N 112.490 112.490 108.927 3.563
RESID 137 (G): C 172.828 172.828 173.419 -0.591
RESID 137 (G): CA 45.470 45.470 45.116 0.354
RESID 137 (G): H 10.224 10.224 7.998 2.226
RESID 138 (Q): N 115.266 115.266 116.758 -1.492
RESID 138 (Q): HA 4.869 4.869 5.304 -0.435
RESID 138 (Q): C 174.677 174.677 174.528 0.149
RESID 138 (Q): CA 52.786 52.786 54.320 -1.534
RESID 138 (Q): CB 31.743 31.743 34.574 -2.831
RESID 138 (Q): H 7.992 7.992 8.530 -0.538
RESID 139 (V): N 125.667 125.667 121.982 3.685
RESID 139 (V): HA 5.112 5.112 4.604 0.508
RESID 139 (V): C 175.763 175.763 175.712 0.051
RESID 139 (V): CA 61.679 61.679 60.614 1.065
RESID 139 (V): CB 33.532 33.532 31.780 1.752
RESID 139 (V): H 9.227 9.227 8.452 0.775
RESID 140 (N): N 128.431 128.431 126.354 2.077
RESID 140 (N): HA 5.274 5.274 5.519 -0.245
RESID 140 (N): C 175.079 175.079 176.445 -1.366
RESID 140 (N): CA 50.666 50.666 52.007 -1.341
RESID 140 (N): CB 38.227 38.227 40.780 -2.553
RESID 140 (N): H 9.360 9.360 8.686 0.674
RESID 141 (Y): N 119.146 119.146 121.504 -2.358
RESID 141 (Y): HA 3.386 3.386 3.642 -0.256
RESID 141 (Y): C 176.092 176.092 177.656 -1.564
RESID 141 (Y): CA 62.058 62.058 62.802 -0.744
RESID 141 (Y): CB 37.359 37.359 38.456 -1.097
RESID 141 (Y): H 8.451 8.451 9.001 -0.550
RESID 142 (E): N 118.431 118.431 119.262 -0.831
RESID 142 (E): HA 3.682 3.682 3.952 -0.270
RESID 142 (E): C 180.226 180.226 178.814 1.412
RESID 142 (E): CA 60.083 60.083 60.263 -0.180
RESID 142 (E): CB 28.546 28.546 29.114 -0.568
RESID 142 (E): H 8.097 8.097 8.525 -0.428
RESID 143 (E): N 120.068 120.068 119.375 0.693
RESID 143 (E): HA 3.990 3.990 4.123 -0.133
RESID 143 (E): C 179.060 179.060 178.952 0.108
RESID 143 (E): CA 58.574 58.574 59.266 -0.692
RESID 143 (E): CB 29.182 29.182 29.390 -0.207
RESID 143 (E): H 8.667 8.667 8.281 0.386
RESID 144 (F): N 123.392 123.392 120.482 2.910
RESID 144 (F): HA 3.967 3.967 4.142 -0.175
RESID 144 (F): C 176.982 176.982 177.306 -0.324
RESID 144 (F): CA 61.446 61.446 61.185 0.261
RESID 144 (F): CB 39.695 39.695 39.200 0.495
RESID 144 (F): H 8.731 8.731 8.280 0.451
RESID 145 (V): N 119.201 119.201 118.878 0.323
RESID 145 (V): HA 3.193 3.193 3.332 -0.139
RESID 145 (V): C 179.228 179.228 177.527 1.701
RESID 145 (V): CA 66.662 66.662 65.960 0.702
RESID 145 (V): CB 31.284 31.284 31.482 -0.198
RESID 145 (V): H 8.671 8.671 7.924 0.747
RESID 146 (Q): N 119.252 119.252 118.094 1.158
RESID 146 (Q): HA 3.916 3.916 4.036 -0.120
RESID 146 (Q): C 177.825 177.825 177.167 0.658
RESID 146 (Q): CA 58.567 58.567 57.892 0.675
RESID 146 (Q): CB 27.820 27.820 28.345 -0.525
RESID 146 (Q): H 7.767 7.767 7.750 0.017
RESID 147 (R): N 118.529 118.529 117.927 0.602
RESID 147 (R): HA 4.172 4.172 4.303 -0.131
RESID 147 (R): C 178.112 178.112 177.887 0.225
RESID 147 (R): CA 57.509 57.509 57.599 -0.090
RESID 147 (R): CB 30.114 30.114 30.321 -0.207
RESID 147 (R): H 7.628 7.628 7.440 0.188
RESID 148 (M): N 115.755 115.755 115.824 -0.069
RESID 148 (M): HA 4.304 4.304 4.442 -0.138
RESID 148 (M): C 177.628 177.628 177.624 0.004
RESID 148 (M): CA 55.489 55.489 55.733 -0.244
RESID 148 (M): CB 31.773 31.773 31.604 0.169
RESID 148 (M): H 8.003 8.003 7.419 0.584
RESID 149 (T): N 110.062 110.062 113.961 -3.899
RESID 149 (T): HA 4.349 4.349 4.382 -0.033
RESID 149 (T): C 174.149 174.149 173.519 0.630
RESID 149 (T): CA 61.775 61.775 61.573 0.202
RESID 149 (T): CB 69.780 69.780 68.621 1.159
RESID 149 (T): H 7.682 7.682 7.529 0.153
RESID 150 (A): N 126.503 126.503 123.646 2.857
RESID 150 (A): HA 4.330 4.330 4.545 -0.215
RESID 150 (A): CA 52.535 52.535 50.765 1.770
RESID 150 (A): CB 18.734 18.734 18.340 0.394
RESID 150 (A): H 7.651 7.651 7.570 0.081
N HA C CA CB H
RESID 3 (M): 1.343 0.434 -1.113 -3.749 1.191 0.442
RESID 4 (A): 2.916 -0.033 -0.685 -0.568 0.299 -0.082
RESID 5 (D): 0.087 -0.209 -1.009 -0.905 -0.891 0.259
RESID 6 (Q): -1.686 0.088 0.403 0.427 2.433 0.212
RESID 7 (L): 1.738 0.143 0.419 -0.399 0.179 0.164
RESID 8 (T): -2.894 -0.030 -0.050 0.568 0.886 0.865
RESID 9 (E): -0.126 -0.069 0.879 0.447 -0.604 0.137
RESID 10 (E): 0.443 0.082 0.475 0.433 -0.217 0.390
RESID 11 (Q): 1.449 0.189 -0.126 0.467 0.528 0.233
RESID 12 (I): -0.790 -0.044 -0.022 1.100 -0.166 0.252
RESID 13 (A): -1.054 0.206 1.302 -0.348 -0.640 0.243
RESID 14 (E): 1.098 0.098 1.063 0.105 -0.365 -0.101
RESID 15 (F): 3.179 0.338 0.757 1.055 -1.132 0.290
RESID 16 (K): 2.848 -0.125 0.615 0.395 -0.109 0.765
RESID 17 (E): -0.021 0.095 0.709 -0.150 -0.180 -0.228
RESID 18 (A): 0.426 0.358 -0.106 0.167 -0.353 0.422
RESID 19 (F): 1.147 -0.101 0.003 0.706 0.296 0.634
RESID 20 (S): -1.766 0.027 -0.698 -0.921 -0.308 0.110
RESID 21 (L): -0.120 -0.106 0.025 -0.776 -1.011 -0.138
RESID 22 (F): 1.096 -0.084 -0.147 1.871 2.045 -0.430
RESID 23 (D): -2.263 -0.375 0.000 -1.095 -0.921 -0.028
RESID 24 (K): 0.260 -0.059 0.474 -0.399 0.085 -0.152
RESID 25 (D): -3.253 0.129 0.333 -1.361 -0.687 0.212
RESID 26 (G): 0.201 ----- -0.053 0.681 ----- 0.154
RESID 27 (D): 0.780 -0.111 -0.340 0.139 -1.161 -0.082
RESID 28 (G): 3.776 ----- -0.088 -0.228 ----- 2.113
RESID 29 (T): 1.785 -0.050 -0.766 -1.209 0.412 -0.362
RESID 30 (I): -0.679 0.449 -0.322 -0.415 1.459 0.815
RESID 31 (T): -2.652 0.114 0.171 -1.069 1.815 -0.293
RESID 32 (T): -0.503 -0.057 0.551 -0.430 -1.221 0.208
RESID 33 (K): -0.692 0.166 1.132 -0.867 -0.089 -0.573
RESID 34 (E): 1.550 0.119 0.161 -0.091 -0.061 0.177
RESID 35 (L): -0.048 0.170 0.105 -0.132 0.651 0.546
RESID 36 (G): 23.200 ----- -0.970 0.571 ----- 0.439
RESID 37 (T): -0.117 -0.104 0.769 0.111 -0.126 0.290
RESID 38 (V): 0.239 -0.145 1.194 0.211 0.420 -0.419
RESID 39 (M): 0.948 0.143 0.975 -0.127 -0.843 0.716
RESID 40 (R): -0.905 0.416 2.253 -0.491 -1.226 0.658
RESID 41 (S): 2.449 0.197 -0.417 0.488 -0.376 0.400
RESID 42 (L): 0.192 0.146 0.509 -0.363 0.296 0.187
RESID 43 (G): 0.249 ----- -0.418 0.563 ----- 0.344
RESID 44 (Q): -1.912 0.068 -1.119 -0.473 0.301 -0.155
RESID 45 (N): -3.885 0.094 ----- -0.577 -0.730 0.150
RESID 46 (P): ----- 0.008 0.876 -0.004 -0.905 -----
RESID 47 (T): -4.884 -0.014 -0.408 -1.403 0.613 0.384
RESID 48 (E): -5.472 0.043 0.561 -0.013 -0.792 -0.123
RESID 49 (A): -0.685 0.028 0.908 -0.099 -0.234 0.105
RESID 50 (E): -1.181 -0.049 1.244 -0.009 -0.396 0.080
RESID 51 (L): 2.620 0.004 -0.508 1.115 1.477 0.590
RESID 52 (Q): -0.821 -0.175 0.679 -0.877 -0.236 0.090
RESID 53 (D): -0.276 -0.042 0.154 -0.005 -0.806 0.309
RESID 54 (M): 0.551 -0.405 -0.279 0.129 0.191 0.519
RESID 55 (I): -2.696 -0.151 0.205 -0.568 -0.790 -0.220
RESID 56 (N): 0.870 -0.052 0.579 0.067 -0.266 0.510
RESID 57 (E): -1.171 -0.130 -0.020 0.305 -0.098 -0.287
RESID 58 (V): -3.703 0.315 0.269 -1.869 -0.383 -0.129
RESID 59 (D): 1.250 -0.250 0.266 -0.798 -1.828 -0.240
RESID 60 (A): -20.676 0.037 0.158 -0.053 -0.721 -0.000
RESID 61 (D): -4.193 0.138 -0.091 -1.874 -1.626 0.104
RESID 62 (G): -1.013 ----- -0.147 1.526 ----- -0.781
RESID 63 (N): -0.038 -0.083 0.279 -0.066 -1.650 -0.566
RESID 64 (G): 3.198 ----- -0.525 -0.007 ----- 2.564
RESID 65 (T): -4.717 0.071 -0.003 -1.802 -0.766 -0.303
RESID 66 (I): -0.731 0.774 0.359 -1.649 0.691 0.529
RESID 67 (D): 0.436 0.216 -0.472 -1.773 -0.840 0.197
RESID 68 (F): -4.641 0.131 ----- 0.615 -1.196 -0.165
RESID 69 (P): ----- -0.091 1.226 0.630 -0.535 -----
RESID 70 (E): -0.990 -0.108 -0.216 0.055 -0.350 0.135
RESID 71 (F): 1.200 -0.350 0.620 -0.397 0.252 0.667
RESID 72 (L): 0.179 -0.257 0.067 -0.566 -0.591 0.592
RESID 73 (T): 4.794 -0.307 -0.381 1.332 -0.550 0.083
RESID 74 (M): -1.056 -0.195 0.406 -0.873 0.281 0.267
RESID 75 (M): 0.621 0.024 0.728 -2.944 -0.870 0.089
RESID 76 (A): -0.127 0.127 0.299 -0.313 -0.258 0.850
RESID 77 (R): -1.650 0.025 -0.492 -0.241 0.021 -0.230
RESID 78 (K): 1.011 -0.023 -0.852 -1.398 -0.586 -0.113
RESID 79 (M): -0.255 0.195 -0.116 -0.126 -0.095 -0.097
RESID 80 (K): 2.859 0.425 1.003 -1.292 2.339 0.068
RESID 81 (D): 2.923 0.127 -1.537 -0.483 -0.862 0.159
RESID 82 (T): 2.772 0.127 -1.551 -2.920 1.181 0.113
RESID 83 (D): 2.518 -0.005 -0.206 0.004 0.800 -0.040
RESID 84 (S): 2.302 0.080 -0.018 -1.564 -0.364 0.832
RESID 85 (E): 1.359 0.181 -0.737 -0.963 0.112 0.760
RESID 86 (E): -1.344 -0.025 0.048 0.213 -0.230 -0.117
RESID 87 (E): -1.186 0.020 0.781 -0.084 0.077 0.227
RESID 88 (L): 1.695 0.069 0.559 0.674 -0.229 -0.006
RESID 89 (R): 0.140 -0.055 1.191 -0.368 -0.703 0.290
RESID 90 (E): 1.014 0.008 -0.006 -0.582 -0.883 0.253
RESID 91 (A): 0.393 0.012 0.077 0.050 -0.862 0.317
RESID 92 (F): 0.898 -0.673 0.088 1.237 -0.404 0.339
RESID 93 (R): -3.141 -0.214 0.362 0.659 0.326 0.511
RESID 94 (V): 0.817 -0.151 0.233 -0.523 0.392 -0.347
RESID 95 (E): -0.232 -0.041 0.368 0.212 -1.097 -0.444
RESID 96 (D): -1.989 -0.189 0.754 -2.012 -2.246 0.218
RESID 97 (K): 0.140 -0.078 0.253 0.428 -0.140 -0.385
RESID 98 (D): -1.026 0.127 0.307 -1.672 -0.857 0.420
RESID 99 (G): 0.591 ----- -0.428 1.073 ----- -0.199
RESID 100 (N): 0.648 0.054 -0.576 -0.866 -0.667 -0.045
RESID 101 (G): 5.388 ----- -0.979 -0.418 ----- 1.790
RESID 102 (Y): 1.722 -0.658 0.848 0.562 1.992 -0.396
RESID 103 (I): 4.340 0.126 -0.704 1.111 1.347 1.689
RESID 104 (S): 1.233 0.027 -0.096 -0.611 1.202 0.650
RESID 105 (A): -4.615 -0.179 0.393 0.411 -0.902 0.096
RESID 106 (A): -2.333 0.101 2.545 -0.093 -0.007 0.514
RESID 107 (E): 0.266 -0.103 0.636 0.744 -0.693 0.042
RESID 108 (L): 1.720 0.113 -0.310 -0.638 -0.234 0.844
RESID 109 (R): -0.365 -0.115 0.033 0.742 0.248 0.617
RESID 110 (I): 0.586 -0.195 0.184 1.299 0.041 0.068
RESID 111 (V): -1.252 -0.042 0.540 -0.338 -0.257 0.536
RESID 112 (M): 0.216 0.106 0.452 0.894 -0.392 -0.189
RESID 113 (T): 2.233 0.198 1.900 -1.183 0.349 0.519
RESID 114 (N): 4.237 0.017 -0.337 0.373 -0.345 0.730
RESID 115 (R): -0.865 0.102 -0.834 -0.659 0.275 -0.378
RESID 116 (G): 0.683 ----- -0.011 -0.342 ----- 0.088
RESID 117 (E): -0.313 0.009 -0.052 0.762 1.416 0.141
RESID 118 (K): 3.145 0.318 -0.933 -1.644 -0.110 0.963
RESID 119 (L): -1.989 0.328 0.607 0.171 0.638 0.075
RESID 120 (T): -3.927 0.302 0.312 -2.368 1.379 0.657
RESID 121 (D): -1.525 -0.060 0.265 -0.384 -1.448 0.113
RESID 122 (E): -0.344 0.090 0.790 0.307 -0.638 0.102
RESID 123 (E): 1.983 -0.077 0.840 0.178 0.770 0.096
RESID 124 (V): 5.924 -0.224 0.175 0.320 -0.002 -0.017
RESID 125 (D): -1.349 -0.014 1.386 -0.625 -0.679 0.463
RESID 126 (E): -0.548 -0.025 -0.980 -0.457 -0.546 -0.082
RESID 127 (M): 2.116 -0.311 1.142 0.138 -0.643 0.315
RESID 128 (I): 2.910 -0.343 -0.846 0.948 -0.665 0.566
RESID 129 (R): 0.574 -0.010 1.147 0.393 -0.396 0.526
RESID 130 (E): 0.050 -0.037 0.252 -0.093 0.051 -0.019
RESID 131 (T): 2.818 -0.169 -0.004 0.068 -1.351 0.059
RESID 132 (D): -0.222 -0.428 -1.380 0.981 -2.445 0.216
RESID 133 (I): 6.770 -0.272 1.445 0.345 0.191 -0.013
RESID 134 (D): -3.049 -0.062 0.856 -0.326 -0.709 0.100
RESID 135 (G): -0.190 ----- -0.256 1.145 ----- -0.475
RESID 136 (D): -0.037 -0.028 -0.343 -0.412 -1.148 -0.133
RESID 137 (G): 3.563 ----- -0.591 0.354 ----- 2.226
RESID 138 (Q): -1.492 -0.435 0.149 -1.534 -2.831 -0.538
RESID 139 (V): 3.685 0.508 0.051 1.065 1.752 0.775
RESID 140 (N): 2.077 -0.245 -1.366 -1.341 -2.553 0.674
RESID 141 (Y): -2.358 -0.256 -1.564 -0.744 -1.097 -0.550
RESID 142 (E): -0.831 -0.270 1.412 -0.180 -0.568 -0.428
RESID 143 (E): 0.693 -0.133 0.108 -0.692 -0.207 0.386
RESID 144 (F): 2.910 -0.175 -0.324 0.261 0.495 0.451
RESID 145 (V): 0.323 -0.139 1.701 0.702 -0.198 0.747
RESID 146 (Q): 1.158 -0.120 0.658 0.675 -0.525 0.017
RESID 147 (R): 0.602 -0.131 0.225 -0.090 -0.207 0.188
RESID 148 (M): -0.069 -0.138 0.004 -0.244 0.169 0.584
RESID 149 (T): -3.899 -0.033 0.630 0.202 1.159 0.153
RESID 150 (A): 2.857 -0.215 ----- 1.770 0.394 0.081
DATA CS_STAT_INFO N RMS: 3.389 ppm Count: 146 Average Difference: -0.213 +/- 3.393 ppm
DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 160 Average Difference: -0.026 +/- 0.239 ppm
DATA CS_STAT_INFO C RMS: 0.748 ppm Count: 146 Average Difference: -0.152 +/- 0.735 ppm
DATA CS_STAT_INFO CA RMS: 0.938 ppm Count: 149 Average Difference: 0.184 +/- 0.923 ppm
DATA CS_STAT_INFO CB RMS: 0.930 ppm Count: 138 Average Difference: 0.186 +/- 0.914 ppm
DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 147 Average Difference: -0.229 +/- 0.503 ppm
############################################################################
For conformer 17:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.421 4.421 4.439 -0.018
RESID 2 (L): C 177.129 177.129 176.164 0.965
RESID 2 (L): CA 55.122 55.122 55.698 -0.576
RESID 2 (L): CB 42.453 42.453 41.615 0.838
RESID 2 (L): H 8.641 8.641 8.620 0.021
RESID 3 (M): N 120.143 120.143 123.120 -2.977
RESID 3 (M): HA 4.451 4.451 4.589 -0.138
RESID 3 (M): C 176.835 176.835 176.907 -0.072
RESID 3 (M): CA 55.160 55.160 55.995 -0.835
RESID 3 (M): CB 32.584 32.584 32.876 -0.292
RESID 3 (M): H 8.396 8.396 8.361 0.035
RESID 4 (A): N 123.344 123.344 124.076 -0.732
RESID 4 (A): HA 4.060 4.060 3.878 0.182
RESID 4 (A): C 177.922 177.922 177.912 0.010
RESID 4 (A): CA 53.550 53.550 54.800 -1.250
RESID 4 (A): CB 18.556 18.556 18.718 -0.162
RESID 4 (A): H 8.396 8.396 8.442 -0.046
RESID 5 (D): N 116.052 116.052 114.191 1.861
RESID 5 (D): HA 4.509 4.509 4.527 -0.018
RESID 5 (D): C 176.366 176.366 176.096 0.270
RESID 5 (D): CA 54.623 54.623 54.110 0.513
RESID 5 (D): CB 40.263 40.263 39.962 0.301
RESID 5 (D): H 8.114 8.114 8.105 0.009
RESID 6 (Q): N 117.717 117.717 118.986 -1.269
RESID 6 (Q): HA 4.377 4.377 4.417 -0.040
RESID 6 (Q): C 175.842 175.842 174.907 0.935
RESID 6 (Q): CA 55.311 55.311 55.026 0.285
RESID 6 (Q): CB 29.590 29.590 29.419 0.171
RESID 6 (Q): H 7.935 7.935 7.459 0.476
RESID 7 (L): N 121.086 121.086 120.858 0.228
RESID 7 (L): HA 4.676 4.676 4.655 0.021
RESID 7 (L): C 177.496 177.496 177.087 0.409
RESID 7 (L): CA 54.065 54.065 54.240 -0.176
RESID 7 (L): CB 43.268 43.268 42.931 0.337
RESID 7 (L): H 7.713 7.713 7.793 -0.080
RESID 8 (T): N 112.688 112.688 111.177 1.511
RESID 8 (T): HA 4.475 4.475 4.516 -0.041
RESID 8 (T): C 175.511 175.511 175.211 0.300
RESID 8 (T): CA 60.256 60.256 60.959 -0.703
RESID 8 (T): CB 71.019 71.019 70.417 0.602
RESID 8 (T): H 8.800 8.800 8.080 0.720
RESID 9 (E): N 120.380 120.380 121.947 -1.567
RESID 9 (E): HA 3.980 3.980 4.126 -0.146
RESID 9 (E): C 179.492 179.492 178.940 0.552
RESID 9 (E): CA 59.926 59.926 59.629 0.297
RESID 9 (E): CB 28.925 28.925 29.397 -0.472
RESID 9 (E): H 9.040 9.040 8.960 0.080
RESID 10 (E): N 119.361 119.361 119.631 -0.270
RESID 10 (E): HA 4.074 4.074 4.096 -0.022
RESID 10 (E): C 179.185 179.185 178.908 0.277
RESID 10 (E): CA 59.767 59.767 59.345 0.422
RESID 10 (E): CB 28.796 28.796 29.333 -0.537
RESID 10 (E): H 8.729 8.729 8.656 0.073
RESID 11 (Q): N 120.302 120.302 119.293 1.009
RESID 11 (Q): HA 3.868 3.868 4.122 -0.254
RESID 11 (Q): C 178.318 178.318 178.987 -0.669
RESID 11 (Q): CA 58.384 58.384 58.715 -0.331
RESID 11 (Q): CB 28.885 28.885 29.092 -0.207
RESID 11 (Q): H 7.747 7.747 7.565 0.182
RESID 12 (I): N 119.533 119.533 120.410 -0.877
RESID 12 (I): HA 3.718 3.718 3.975 -0.257
RESID 12 (I): C 177.731 177.731 178.163 -0.432
RESID 12 (I): CA 65.959 65.959 65.751 0.208
RESID 12 (I): CB 37.511 37.511 37.908 -0.397
RESID 12 (I): H 8.456 8.456 8.549 -0.093
RESID 13 (A): N 121.161 121.161 122.099 -0.938
RESID 13 (A): HA 4.139 4.139 3.924 0.215
RESID 13 (A): C 181.019 181.019 179.284 1.735
RESID 13 (A): CA 55.123 55.123 55.421 -0.298
RESID 13 (A): CB 17.504 17.504 18.183 -0.679
RESID 13 (A): H 8.018 8.018 7.794 0.224
RESID 14 (E): N 119.619 119.619 118.156 1.463
RESID 14 (E): HA 4.164 4.164 4.104 0.060
RESID 14 (E): C 180.534 180.534 179.041 1.493
RESID 14 (E): CA 59.124 59.124 58.521 0.603
RESID 14 (E): CB 28.853 28.853 29.155 -0.302
RESID 14 (E): H 7.792 7.792 7.842 -0.050
RESID 15 (F): N 120.089 120.089 121.080 -0.991
RESID 15 (F): HA 5.064 5.064 4.685 0.379
RESID 15 (F): C 178.700 178.700 178.199 0.501
RESID 15 (F): CA 58.857 58.857 61.278 -2.421
RESID 15 (F): CB 37.476 37.476 39.080 -1.604
RESID 15 (F): H 8.587 8.587 8.355 0.232
RESID 16 (K): N 123.715 123.715 120.401 3.314
RESID 16 (K): HA 4.045 4.045 3.954 0.091
RESID 16 (K): C 179.327 179.327 179.003 0.324
RESID 16 (K): CA 59.870 59.870 59.982 -0.112
RESID 16 (K): CB 31.573 31.573 31.852 -0.279
RESID 16 (K): H 9.256 9.256 8.419 0.837
RESID 17 (E): N 120.262 120.262 119.096 1.166
RESID 17 (E): HA 4.156 4.156 4.086 0.070
RESID 17 (E): C 179.456 179.456 178.972 0.484
RESID 17 (E): CA 59.007 59.007 59.151 -0.144
RESID 17 (E): CB 28.809 28.809 29.264 -0.455
RESID 17 (E): H 7.774 7.774 7.735 0.039
RESID 18 (A): N 122.590 122.590 121.962 0.628
RESID 18 (A): HA 4.315 4.315 4.247 0.068
RESID 18 (A): C 179.060 179.060 179.687 -0.627
RESID 18 (A): CA 54.829 54.829 55.021 -0.192
RESID 18 (A): CB 17.798 17.798 18.657 -0.859
RESID 18 (A): H 8.001 8.001 8.174 -0.173
RESID 19 (F): N 119.363 119.363 118.806 0.557
RESID 19 (F): HA 3.234 3.234 3.695 -0.461
RESID 19 (F): C 177.290 177.290 177.413 -0.123
RESID 19 (F): CA 61.757 61.757 60.885 0.872
RESID 19 (F): CB 39.138 39.138 38.962 0.176
RESID 19 (F): H 8.859 8.859 8.227 0.632
RESID 20 (S): N 112.556 112.556 113.591 -1.035
RESID 20 (S): HA 4.142 4.142 4.221 -0.079
RESID 20 (S): C 174.955 174.955 175.788 -0.833
RESID 20 (S): CA 61.007 61.007 61.531 -0.524
RESID 20 (S): CB 62.960 62.960 63.285 -0.325
RESID 20 (S): H 7.934 7.934 8.181 -0.247
RESID 21 (L): N 120.816 120.816 119.180 1.636
RESID 21 (L): HA 4.016 4.016 4.165 -0.149
RESID 21 (L): C 178.010 178.010 177.935 0.075
RESID 21 (L): CA 56.795 56.795 57.523 -0.728
RESID 21 (L): CB 41.132 41.132 41.141 -0.009
RESID 21 (L): H 7.434 7.434 7.509 -0.075
RESID 22 (F): N 115.049 115.049 118.419 -3.370
RESID 22 (F): HA 4.244 4.244 4.255 -0.011
RESID 22 (F): C 176.762 176.762 177.053 -0.291
RESID 22 (F): CA 59.020 59.020 61.312 -2.292
RESID 22 (F): CB 40.730 40.730 39.248 1.482
RESID 22 (F): H 7.326 7.326 7.630 -0.304
RESID 23 (D): N 117.496 117.496 118.900 -1.404
RESID 23 (D): HA 4.551 4.551 4.935 -0.384
RESID 23 (D): C 177.167 177.167 176.944 0.223
RESID 23 (D): CA 52.041 52.041 53.006 -0.965
RESID 23 (D): CB 38.598 38.598 39.378 -0.780
RESID 23 (D): H 7.851 7.851 8.174 -0.323
RESID 24 (K): N 124.470 124.470 122.728 1.742
RESID 24 (K): HA 3.984 3.984 4.007 -0.023
RESID 24 (K): C 178.127 178.127 177.709 0.418
RESID 24 (K): CA 58.158 58.158 58.660 -0.502
RESID 24 (K): CB 32.383 32.383 32.474 -0.091
RESID 24 (K): H 7.687 7.687 7.773 -0.086
RESID 25 (D): N 113.822 113.822 114.948 -1.126
RESID 25 (D): HA 4.606 4.606 4.498 0.108
RESID 25 (D): C 177.687 177.687 177.470 0.217
RESID 25 (D): CA 52.459 52.459 53.851 -1.392
RESID 25 (D): CB 39.191 39.191 40.197 -1.006
RESID 25 (D): H 8.067 8.067 7.855 0.212
RESID 26 (G): N 109.208 109.208 108.941 0.267
RESID 26 (G): C 175.132 175.132 175.274 -0.142
RESID 26 (G): CA 46.874 46.874 46.181 0.693
RESID 26 (G): H 7.698 7.698 7.626 0.072
RESID 27 (D): N 120.603 120.603 120.078 0.525
RESID 27 (D): HA 4.523 4.523 4.605 -0.082
RESID 27 (D): C 177.452 177.452 177.874 -0.422
RESID 27 (D): CA 53.493 53.493 53.512 -0.019
RESID 27 (D): CB 40.248 40.248 41.287 -1.039
RESID 27 (D): H 8.397 8.397 8.474 -0.077
RESID 28 (G): N 113.187 113.187 109.158 4.029
RESID 28 (G): C 173.679 173.679 173.678 0.001
RESID 28 (G): CA 45.181 45.181 45.401 -0.220
RESID 28 (G): H 10.648 10.648 8.560 2.088
RESID 29 (T): N 112.865 112.865 111.276 1.589
RESID 29 (T): HA 5.310 5.310 5.392 -0.082
RESID 29 (T): C 172.872 172.872 173.621 -0.749
RESID 29 (T): CA 59.764 59.764 61.024 -1.260
RESID 29 (T): CB 72.319 72.319 71.897 0.422
RESID 29 (T): H 8.144 8.144 8.583 -0.439
RESID 30 (I): N 127.035 127.035 126.985 0.050
RESID 30 (I): HA 4.980 4.980 4.542 0.438
RESID 30 (I): C 176.072 176.072 175.907 0.165
RESID 30 (I): CA 60.144 60.144 60.453 -0.309
RESID 30 (I): CB 39.302 39.302 37.909 1.393
RESID 30 (I): H 9.821 9.821 8.911 0.910
RESID 31 (T): N 116.509 116.509 122.127 -5.618
RESID 31 (T): HA 4.800 4.800 4.558 0.242
RESID 31 (T): C 176.542 176.542 176.284 0.258
RESID 31 (T): CA 59.396 59.396 60.362 -0.966
RESID 31 (T): CB 72.162 72.162 70.435 1.727
RESID 31 (T): H 8.469 8.469 8.541 -0.072
RESID 32 (T): N 112.790 112.790 116.375 -3.585
RESID 32 (T): HA 3.803 3.803 3.995 -0.192
RESID 32 (T): C 177.188 177.188 176.156 1.032
RESID 32 (T): CA 66.253 66.253 66.508 -0.255
RESID 32 (T): CB 67.459 67.459 68.448 -0.989
RESID 32 (T): H 9.128 9.128 8.913 0.215
RESID 33 (K): N 120.844 120.844 122.046 -1.202
RESID 33 (K): HA 4.148 4.148 3.928 0.220
RESID 33 (K): C 179.880 179.880 178.831 1.049
RESID 33 (K): CA 58.939 58.939 59.985 -1.046
RESID 33 (K): CB 32.235 32.235 32.329 -0.094
RESID 33 (K): H 7.695 7.695 7.558 0.137
RESID 34 (E): N 121.463 121.463 119.157 2.306
RESID 34 (E): HA 4.068 4.068 4.049 0.019
RESID 34 (E): C 179.140 179.140 179.144 -0.004
RESID 34 (E): CA 59.139 59.139 59.053 0.086
RESID 34 (E): CB 29.545 29.545 29.497 0.049
RESID 34 (E): H 7.687 7.687 7.625 0.062
RESID 35 (L): N 120.583 120.583 120.634 -0.051
RESID 35 (L): HA 4.123 4.123 4.119 0.004
RESID 35 (L): C 178.934 178.934 178.515 0.419
RESID 35 (L): CA 57.827 57.827 57.914 -0.087
RESID 35 (L): CB 42.380 42.380 41.756 0.624
RESID 35 (L): H 8.745 8.745 8.287 0.458
RESID 36 (G): N 128.127 128.127 105.232 22.895
RESID 36 (G): C 175.177 175.177 175.969 -0.792
RESID 36 (G): CA 48.003 48.003 47.566 0.437
RESID 36 (G): H 8.670 8.670 8.218 0.452
RESID 37 (T): N 117.925 117.925 119.477 -1.552
RESID 37 (T): HA 3.938 3.938 4.010 -0.072
RESID 37 (T): C 177.137 177.137 176.756 0.381
RESID 37 (T): CA 66.648 66.648 67.326 -0.678
RESID 37 (T): CB 68.383 68.383 68.652 -0.269
RESID 37 (T): H 7.930 7.930 7.734 0.196
RESID 38 (V): N 122.046 122.046 121.944 0.102
RESID 38 (V): HA 3.523 3.523 3.469 0.054
RESID 38 (V): C 179.243 179.243 177.646 1.597
RESID 38 (V): CA 65.962 65.962 66.747 -0.785
RESID 38 (V): CB 31.070 31.070 31.581 -0.511
RESID 38 (V): H 7.643 7.643 7.957 -0.314
RESID 39 (M): N 118.442 118.442 117.165 1.277
RESID 39 (M): HA 4.133 4.133 4.106 0.027
RESID 39 (M): C 179.125 179.125 178.272 0.853
RESID 39 (M): CA 58.886 58.886 59.189 -0.303
RESID 39 (M): CB 31.211 31.211 32.265 -1.054
RESID 39 (M): H 8.497 8.497 7.758 0.739
RESID 40 (R): N 118.929 118.929 119.940 -1.011
RESID 40 (R): HA 4.833 4.833 4.288 0.545
RESID 40 (R): C 181.224 181.224 179.266 1.958
RESID 40 (R): CA 58.886 58.886 59.311 -0.425
RESID 40 (R): CB 28.835 28.835 30.193 -1.358
RESID 40 (R): H 8.536 8.536 8.139 0.397
RESID 41 (S): N 118.832 118.832 114.927 3.905
RESID 41 (S): HA 4.425 4.425 4.369 0.056
RESID 41 (S): C 174.839 174.839 175.351 -0.512
RESID 41 (S): CA 61.249 61.249 60.251 0.998
RESID 41 (S): CB 62.464 62.464 63.004 -0.540
RESID 41 (S): H 7.925 7.925 7.731 0.194
RESID 42 (L): N 120.676 120.676 121.006 -0.330
RESID 42 (L): HA 4.517 4.517 4.454 0.063
RESID 42 (L): C 177.540 177.540 176.725 0.815
RESID 42 (L): CA 54.232 54.232 54.477 -0.245
RESID 42 (L): CB 41.670 41.670 41.377 0.293
RESID 42 (L): H 7.395 7.395 7.383 0.012
RESID 43 (G): N 106.840 106.840 106.206 0.634
RESID 43 (G): C 174.384 174.384 174.663 -0.279
RESID 43 (G): CA 45.308 45.308 45.003 0.305
RESID 43 (G): H 7.885 7.885 7.665 0.220
RESID 44 (Q): N 118.414 118.414 120.143 -1.729
RESID 44 (Q): HA 4.502 4.502 4.426 0.076
RESID 44 (Q): C 174.134 174.134 174.826 -0.692
RESID 44 (Q): CA 54.184 54.184 54.819 -0.635
RESID 44 (Q): CB 30.274 30.274 30.166 0.108
RESID 44 (Q): H 7.805 7.805 7.750 0.055
RESID 45 (N): N 116.265 116.265 118.658 -2.393
RESID 45 (N): HA 5.201 5.201 5.039 0.162
RESID 45 (N): CA 50.957 50.957 50.130 0.827
RESID 45 (N): CB 38.909 38.909 38.882 0.027
RESID 45 (N): H 8.733 8.733 8.606 0.127
RESID 46 (P): HA 4.787 4.787 4.842 -0.055
RESID 46 (P): C 177.745 177.745 175.950 1.795
RESID 46 (P): CA 62.105 62.105 62.371 -0.266
RESID 46 (P): CB 31.703 31.703 33.490 -1.787
RESID 47 (T): N 112.958 112.958 113.658 -0.700
RESID 47 (T): HA 4.451 4.451 4.475 -0.024
RESID 47 (T): C 175.159 175.159 175.917 -0.758
RESID 47 (T): CA 60.078 60.078 60.457 -0.379
RESID 47 (T): CB 71.001 71.001 70.840 0.161
RESID 47 (T): H 8.767 8.767 8.208 0.559
RESID 48 (E): N 120.607 120.607 125.527 -4.920
RESID 48 (E): HA 4.006 4.006 3.887 0.119
RESID 48 (E): C 178.949 178.949 178.459 0.490
RESID 48 (E): CA 59.741 59.741 60.049 -0.308
RESID 48 (E): CB 28.692 28.692 29.434 -0.742
RESID 48 (E): H 8.824 8.824 9.062 -0.238
RESID 49 (A): N 120.678 120.678 121.516 -0.838
RESID 49 (A): HA 4.119 4.119 4.183 -0.064
RESID 49 (A): C 180.226 180.226 179.374 0.852
RESID 49 (A): CA 54.716 54.716 54.672 0.044
RESID 49 (A): CB 17.873 17.873 18.084 -0.211
RESID 49 (A): H 8.279 8.279 8.267 0.012
RESID 50 (E): N 118.703 118.703 120.087 -1.384
RESID 50 (E): HA 4.052 4.052 4.091 -0.039
RESID 50 (E): C 180.182 180.182 178.910 1.272
RESID 50 (E): CA 58.857 58.857 59.313 -0.456
RESID 50 (E): CB 29.368 29.368 29.619 -0.251
RESID 50 (E): H 7.712 7.712 7.702 0.010
RESID 51 (L): N 120.420 120.420 118.436 1.984
RESID 51 (L): HA 4.094 4.094 4.082 0.012
RESID 51 (L): C 178.494 178.494 179.369 -0.875
RESID 51 (L): CA 57.679 57.679 57.197 0.482
RESID 51 (L): CB 42.056 42.056 40.478 1.578
RESID 51 (L): H 8.192 8.192 7.827 0.365
RESID 52 (Q): N 118.200 118.200 119.509 -1.309
RESID 52 (Q): HA 3.838 3.838 4.012 -0.174
RESID 52 (Q): C 178.518 178.518 178.132 0.386
RESID 52 (Q): CA 58.197 58.197 58.753 -0.556
RESID 52 (Q): CB 27.904 27.904 28.026 -0.123
RESID 52 (Q): H 8.212 8.212 7.891 0.321
RESID 53 (D): N 119.922 119.922 119.726 0.196
RESID 53 (D): HA 4.430 4.430 4.445 -0.015
RESID 53 (D): C 178.635 178.635 178.288 0.347
RESID 53 (D): CA 57.262 57.262 57.104 0.158
RESID 53 (D): CB 39.962 39.962 41.142 -1.179
RESID 53 (D): H 8.108 8.108 7.829 0.279
RESID 54 (M): N 119.290 119.290 118.500 0.790
RESID 54 (M): HA 4.044 4.044 4.182 -0.138
RESID 54 (M): C 178.876 178.876 179.035 -0.159
RESID 54 (M): CA 59.108 59.108 58.761 0.347
RESID 54 (M): CB 32.930 32.930 32.695 0.235
RESID 54 (M): H 7.865 7.865 7.922 -0.057
RESID 55 (I): N 118.056 118.056 121.361 -3.305
RESID 55 (I): HA 3.515 3.515 3.567 -0.052
RESID 55 (I): C 177.760 177.760 177.438 0.322
RESID 55 (I): CA 64.480 64.480 65.222 -0.743
RESID 55 (I): CB 36.980 36.980 37.937 -0.957
RESID 55 (I): H 7.710 7.710 7.948 -0.238
RESID 56 (N): N 117.688 117.688 116.457 1.231
RESID 56 (N): HA 4.392 4.392 4.430 -0.038
RESID 56 (N): C 177.393 177.393 176.838 0.555
RESID 56 (N): CA 55.586 55.586 55.352 0.234
RESID 56 (N): CB 37.655 37.655 37.764 -0.109
RESID 56 (N): H 8.606 8.606 8.101 0.505
RESID 57 (E): N 116.316 116.316 117.654 -1.338
RESID 57 (E): HA 4.043 4.043 4.204 -0.161
RESID 57 (E): C 177.569 177.569 177.959 -0.390
RESID 57 (E): CA 58.632 58.632 58.223 0.409
RESID 57 (E): CB 30.099 30.099 30.011 0.088
RESID 57 (E): H 7.580 7.580 7.938 -0.358
RESID 58 (V): N 108.390 108.390 111.167 -2.777
RESID 58 (V): HA 4.482 4.482 4.176 0.306
RESID 58 (V): C 175.749 175.749 175.834 -0.085
RESID 58 (V): CA 60.417 60.417 61.955 -1.538
RESID 58 (V): CB 32.366 32.366 32.483 -0.117
RESID 58 (V): H 7.219 7.219 7.465 -0.246
RESID 59 (D): N 121.728 121.728 121.688 0.040
RESID 59 (D): HA 4.642 4.642 4.727 -0.085
RESID 59 (D): C 176.219 176.219 175.798 0.421
RESID 59 (D): CA 53.468 53.468 53.968 -0.500
RESID 59 (D): CB 39.865 39.865 41.225 -1.360
RESID 59 (D): H 7.674 7.674 7.864 -0.190
RESID 60 (A): N 109.214 109.214 129.502 -20.288
RESID 60 (A): HA 4.216 4.216 4.128 0.088
RESID 60 (A): C 178.626 178.626 178.580 0.046
RESID 60 (A): CA 53.985 53.985 54.083 -0.098
RESID 60 (A): CB 19.146 19.146 19.561 -0.415
RESID 60 (A): H 8.481 8.481 8.283 0.198
RESID 61 (D): N 113.667 113.667 118.016 -4.349
RESID 61 (D): HA 4.623 4.623 4.464 0.159
RESID 61 (D): C 177.848 177.848 177.927 -0.079
RESID 61 (D): CA 52.411 52.411 54.286 -1.875
RESID 61 (D): CB 39.551 39.551 41.106 -1.555
RESID 61 (D): H 8.158 8.158 8.088 0.070
RESID 62 (G): N 108.314 108.314 109.360 -1.046
RESID 62 (G): C 174.933 174.933 174.777 0.156
RESID 62 (G): CA 46.942 46.942 45.467 1.475
RESID 62 (G): H 7.585 7.585 8.349 -0.764
RESID 63 (N): N 118.384 118.384 118.525 -0.141
RESID 63 (N): HA 4.657 4.657 4.804 -0.147
RESID 63 (N): C 176.835 176.835 176.223 0.612
RESID 63 (N): CA 52.223 52.223 52.105 0.117
RESID 63 (N): CB 37.366 37.366 39.352 -1.986
RESID 63 (N): H 8.086 8.086 8.530 -0.444
RESID 64 (G): N 113.412 113.412 110.102 3.310
RESID 64 (G): C 173.254 173.254 173.632 -0.378
RESID 64 (G): CA 45.397 45.397 45.451 -0.054
RESID 64 (G): H 10.618 10.618 8.123 2.495
RESID 65 (T): N 108.877 108.877 114.002 -5.125
RESID 65 (T): HA 4.766 4.766 4.658 0.108
RESID 65 (T): C 173.195 173.195 173.358 -0.163
RESID 65 (T): CA 59.301 59.301 61.399 -2.098
RESID 65 (T): CB 71.695 71.695 72.625 -0.930
RESID 65 (T): H 7.684 7.684 8.089 -0.405
RESID 66 (I): N 123.673 123.673 124.016 -0.343
RESID 66 (I): HA 5.190 5.190 4.350 0.840
RESID 66 (I): C 175.529 175.529 175.004 0.525
RESID 66 (I): CA 59.684 59.684 61.158 -1.474
RESID 66 (I): CB 39.417 39.417 39.218 0.199
RESID 66 (I): H 8.912 8.912 8.436 0.476
RESID 67 (D): N 128.135 128.135 126.719 1.416
RESID 67 (D): HA 5.384 5.384 5.165 0.219
RESID 67 (D): C 176.322 176.322 176.791 -0.469
RESID 67 (D): CA 51.843 51.843 51.837 0.006
RESID 67 (D): CB 41.787 41.787 43.858 -2.071
RESID 67 (D): H 8.824 8.824 8.578 0.246
RESID 68 (F): N 118.627 118.627 123.372 -4.745
RESID 68 (F): HA 4.024 4.024 4.091 -0.067
RESID 68 (F): CA 63.170 63.170 62.608 0.562
RESID 68 (F): CB 35.601 35.601 36.874 -1.273
RESID 68 (F): H 8.943 8.943 9.026 -0.083
RESID 69 (P): HA 3.876 3.876 3.915 -0.039
RESID 69 (P): C 180.037 180.037 178.434 1.603
RESID 69 (P): CA 66.392 66.392 65.625 0.767
RESID 69 (P): CB 30.374 30.374 30.970 -0.596
RESID 70 (E): N 117.615 117.615 117.545 0.070
RESID 70 (E): HA 4.108 4.108 4.137 -0.029
RESID 70 (E): C 178.773 178.773 178.878 -0.105
RESID 70 (E): CA 58.566 58.566 58.419 0.147
RESID 70 (E): CB 29.026 29.026 29.089 -0.063
RESID 70 (E): H 7.969 7.969 7.563 0.406
RESID 71 (F): N 123.460 123.460 122.087 1.373
RESID 71 (F): HA 3.974 3.974 4.194 -0.220
RESID 71 (F): C 177.041 177.041 176.242 0.799
RESID 71 (F): CA 61.027 61.027 61.139 -0.112
RESID 71 (F): CB 39.707 39.707 39.451 0.256
RESID 71 (F): H 8.861 8.861 8.022 0.839
RESID 72 (L): N 118.749 118.749 119.609 -0.860
RESID 72 (L): HA 3.368 3.368 3.312 0.056
RESID 72 (L): C 178.949 178.949 178.969 -0.020
RESID 72 (L): CA 57.596 57.596 57.828 -0.232
RESID 72 (L): CB 40.742 40.742 40.006 0.736
RESID 72 (L): H 8.411 8.411 7.538 0.873
RESID 73 (T): N 115.213 115.213 112.862 2.351
RESID 73 (T): HA 3.753 3.753 3.842 -0.089
RESID 73 (T): C 175.955 175.955 176.476 -0.521
RESID 73 (T): CA 66.313 66.313 65.722 0.591
RESID 73 (T): CB 68.075 68.075 68.707 -0.632
RESID 73 (T): H 7.522 7.522 7.355 0.167
RESID 74 (M): N 121.455 121.455 121.987 -0.532
RESID 74 (M): HA 3.773 3.773 4.105 -0.332
RESID 74 (M): C 178.098 178.098 177.839 0.259
RESID 74 (M): CA 58.603 58.603 58.314 0.289
RESID 74 (M): CB 32.905 32.905 32.050 0.855
RESID 74 (M): H 7.783 7.783 7.252 0.531
RESID 75 (M): N 116.557 116.557 116.723 -0.166
RESID 75 (M): HA 3.998 3.998 4.051 -0.053
RESID 75 (M): C 178.700 178.700 178.095 0.605
RESID 75 (M): CA 55.472 55.472 57.543 -2.071
RESID 75 (M): CB 30.693 30.693 30.907 -0.213
RESID 75 (M): H 8.077 8.077 7.918 0.159
RESID 76 (A): N 122.410 122.410 121.060 1.350
RESID 76 (A): HA 4.089 4.089 3.903 0.186
RESID 76 (A): C 179.683 179.683 178.800 0.883
RESID 76 (A): CA 54.376 54.376 54.264 0.112
RESID 76 (A): CB 17.779 17.779 18.314 -0.535
RESID 76 (A): H 8.303 8.303 7.777 0.526
RESID 77 (R): N 116.451 116.451 117.776 -1.325
RESID 77 (R): HA 4.102 4.102 3.991 0.111
RESID 77 (R): C 177.701 177.701 177.593 0.108
RESID 77 (R): CA 58.042 58.042 59.184 -1.142
RESID 77 (R): CB 30.008 30.008 30.232 -0.224
RESID 77 (R): H 7.622 7.622 7.635 -0.013
RESID 78 (K): N 118.021 118.021 117.996 0.025
RESID 78 (K): HA 4.239 4.239 4.221 0.018
RESID 78 (K): C 177.525 177.525 178.736 -1.211
RESID 78 (K): CA 56.721 56.721 58.548 -1.827
RESID 78 (K): CB 32.213 32.213 32.450 -0.237
RESID 78 (K): H 7.577 7.577 7.306 0.271
RESID 79 (M): N 118.929 118.929 116.754 2.175
RESID 79 (M): HA 4.351 4.351 4.537 -0.186
RESID 79 (M): C 176.322 176.322 176.889 -0.567
RESID 79 (M): CA 56.345 56.345 54.389 1.956
RESID 79 (M): CB 32.946 32.946 31.589 1.357
RESID 79 (M): H 7.772 7.772 7.499 0.273
RESID 80 (K): N 120.686 120.686 121.660 -0.974
RESID 80 (K): HA 4.327 4.327 4.224 0.103
RESID 80 (K): C 176.395 176.395 175.870 0.525
RESID 80 (K): CA 56.144 56.144 55.818 0.326
RESID 80 (K): CB 32.808 32.808 31.202 1.606
RESID 80 (K): H 7.955 7.955 7.705 0.250
RESID 81 (D): N 121.721 121.721 119.056 2.665
RESID 81 (D): HA 4.689 4.689 4.394 0.295
RESID 81 (D): C 176.644 176.644 175.394 1.250
RESID 81 (D): CA 54.286 54.286 55.106 -0.820
RESID 81 (D): CB 40.793 40.793 39.646 1.147
RESID 81 (D): H 8.341 8.341 7.758 0.583
RESID 82 (T): N 114.594 114.594 110.236 4.358
RESID 82 (T): HA 4.323 4.323 3.824 0.499
RESID 82 (T): C 174.584 174.584 174.911 -0.327
RESID 82 (T): CA 61.955 61.955 63.908 -1.953
RESID 82 (T): CB 69.586 69.586 68.014 1.572
RESID 82 (T): H 8.123 8.123 7.641 0.482
RESID 83 (D): N 123.126 123.126 126.800 -3.674
RESID 83 (D): HA 4.699 4.699 4.238 0.461
RESID 83 (D): C 176.674 176.674 177.934 -1.260
RESID 83 (D): CA 54.491 54.491 56.844 -2.353
RESID 83 (D): CB 41.040 41.040 41.026 0.014
RESID 83 (D): H 8.439 8.439 8.298 0.141
RESID 84 (S): N 116.982 116.982 115.300 1.682
RESID 84 (S): HA 4.458 4.458 4.142 0.316
RESID 84 (S): C 175.393 175.393 176.547 -1.154
RESID 84 (S): CA 58.943 58.943 60.906 -1.963
RESID 84 (S): CB 63.550 63.550 62.773 0.777
RESID 84 (S): H 8.418 8.418 8.547 -0.129
RESID 85 (E): N 122.632 122.632 121.338 1.294
RESID 85 (E): HA 4.211 4.211 4.016 0.195
RESID 85 (E): C 177.716 177.716 178.043 -0.327
RESID 85 (E): CA 58.539 58.539 58.877 -0.338
RESID 85 (E): CB 29.227 29.227 28.853 0.374
RESID 85 (E): H 8.504 8.504 7.982 0.522
RESID 86 (E): N 119.077 119.077 118.573 0.504
RESID 86 (E): HA 4.061 4.061 3.977 0.084
RESID 86 (E): C 178.885 178.885 179.028 -0.143
RESID 86 (E): CA 59.365 59.365 58.537 0.828
RESID 86 (E): CB 29.065 29.065 28.878 0.187
RESID 86 (E): H 8.333 8.333 7.808 0.525
RESID 87 (E): N 119.138 119.138 121.318 -2.180
RESID 87 (E): HA 4.146 4.146 4.075 0.071
RESID 87 (E): C 179.823 179.823 178.889 0.934
RESID 87 (E): CA 58.910 58.910 59.096 -0.187
RESID 87 (E): CB 29.266 29.266 29.398 -0.133
RESID 87 (E): H 8.130 8.130 7.855 0.275
RESID 88 (L): N 122.103 122.103 119.478 2.625
RESID 88 (L): HA 4.391 4.391 4.347 0.044
RESID 88 (L): C 178.905 178.905 179.337 -0.432
RESID 88 (L): CA 57.716 57.716 56.984 0.732
RESID 88 (L): CB 41.861 41.861 41.833 0.028
RESID 88 (L): H 8.152 8.152 7.690 0.462
RESID 89 (R): N 120.092 120.092 120.390 -0.298
RESID 89 (R): HA 4.050 4.050 3.829 0.221
RESID 89 (R): C 179.507 179.507 177.890 1.617
RESID 89 (R): CA 59.411 59.411 60.100 -0.689
RESID 89 (R): CB 29.460 29.460 30.180 -0.720
RESID 89 (R): H 8.499 8.499 8.679 -0.180
RESID 90 (E): N 119.315 119.315 118.990 0.325
RESID 90 (E): HA 4.167 4.167 4.141 0.026
RESID 90 (E): C 178.068 178.068 178.461 -0.393
RESID 90 (E): CA 58.590 58.590 59.115 -0.525
RESID 90 (E): CB 28.929 28.929 29.613 -0.684
RESID 90 (E): H 8.040 8.040 7.879 0.161
RESID 91 (A): N 121.794 121.794 121.955 -0.161
RESID 91 (A): HA 4.211 4.211 4.200 0.011
RESID 91 (A): C 179.855 179.855 179.652 0.203
RESID 91 (A): CA 54.726 54.726 54.912 -0.186
RESID 91 (A): CB 17.570 17.570 18.420 -0.850
RESID 91 (A): H 7.996 7.996 7.606 0.390
RESID 92 (F): N 119.368 119.368 119.913 -0.545
RESID 92 (F): HA 3.130 3.130 3.425 -0.295
RESID 92 (F): C 176.454 176.454 177.085 -0.631
RESID 92 (F): CA 61.232 61.232 61.051 0.181
RESID 92 (F): CB 38.927 38.927 38.982 -0.055
RESID 92 (F): H 8.360 8.360 8.129 0.231
RESID 93 (R): N 117.178 117.178 119.058 -1.880
RESID 93 (R): HA 3.865 3.865 3.971 -0.106
RESID 93 (R): C 178.421 178.421 178.483 -0.062
RESID 93 (R): CA 58.841 58.841 59.173 -0.332
RESID 93 (R): CB 29.906 29.906 30.142 -0.235
RESID 93 (R): H 7.895 7.895 7.656 0.239
RESID 94 (V): N 115.719 115.719 117.877 -2.158
RESID 94 (V): HA 3.600 3.600 3.748 -0.148
RESID 94 (V): C 177.334 177.334 177.653 -0.319
RESID 94 (V): CA 65.032 65.032 65.620 -0.588
RESID 94 (V): CB 31.544 31.544 31.306 0.238
RESID 94 (V): H 7.541 7.541 7.750 -0.209
RESID 95 (E): N 117.921 117.921 115.735 2.186
RESID 95 (E): HA 4.008 4.008 4.212 -0.204
RESID 95 (E): C 176.953 176.953 176.753 0.200
RESID 95 (E): CA 58.256 58.256 57.460 0.796
RESID 95 (E): CB 28.687 28.687 30.407 -1.720
RESID 95 (E): H 7.011 7.011 7.552 -0.541
RESID 96 (D): N 117.365 117.365 120.705 -3.340
RESID 96 (D): HA 4.450 4.450 5.083 -0.633
RESID 96 (D): C 177.202 177.202 176.060 1.142
RESID 96 (D): CA 51.473 51.473 51.914 -0.441
RESID 96 (D): CB 38.074 38.074 39.754 -1.680
RESID 96 (D): H 7.626 7.626 7.929 -0.303
RESID 97 (K): N 124.733 124.733 121.938 2.795
RESID 97 (K): HA 3.901 3.901 4.063 -0.162
RESID 97 (K): C 178.333 178.333 177.254 1.079
RESID 97 (K): CA 58.605 58.605 57.900 0.705
RESID 97 (K): CB 32.430 32.430 31.851 0.579
RESID 97 (K): H 7.357 7.357 7.582 -0.225
RESID 98 (D): N 114.048 114.048 116.038 -1.990
RESID 98 (D): HA 4.568 4.568 4.528 0.040
RESID 98 (D): C 177.775 177.775 177.206 0.569
RESID 98 (D): CA 52.657 52.657 53.975 -1.318
RESID 98 (D): CB 39.593 39.593 40.330 -0.737
RESID 98 (D): H 8.352 8.352 8.061 0.291
RESID 99 (G): N 109.454 109.454 110.105 -0.651
RESID 99 (G): C 175.082 175.082 175.029 0.053
RESID 99 (G): CA 46.827 46.827 45.904 0.923
RESID 99 (G): H 7.828 7.828 7.996 -0.168
RESID 100 (N): N 119.607 119.607 118.979 0.628
RESID 100 (N): HA 4.635 4.635 4.770 -0.135
RESID 100 (N): C 175.969 175.969 176.516 -0.547
RESID 100 (N): CA 52.483 52.483 52.729 -0.246
RESID 100 (N): CB 37.881 37.881 39.611 -1.730
RESID 100 (N): H 8.334 8.334 8.549 -0.215
RESID 101 (G): N 113.007 113.007 108.174 4.833
RESID 101 (G): C 172.314 172.314 172.632 -0.318
RESID 101 (G): CA 44.682 44.682 45.065 -0.383
RESID 101 (G): H 10.640 10.640 8.170 2.470
RESID 102 (Y): N 115.913 115.913 117.695 -1.782
RESID 102 (Y): HA 5.186 5.186 5.108 0.078
RESID 102 (Y): C 174.736 174.736 174.744 -0.008
RESID 102 (Y): CA 55.662 55.662 56.781 -1.119
RESID 102 (Y): CB 42.801 42.801 41.442 1.359
RESID 102 (Y): H 7.610 7.610 8.226 -0.616
RESID 103 (I): N 127.698 127.698 123.640 4.058
RESID 103 (I): HA 4.816 4.816 4.692 0.124
RESID 103 (I): C 175.634 175.634 175.783 -0.149
RESID 103 (I): CA 60.438 60.438 60.120 0.318
RESID 103 (I): CB 38.919 38.919 40.282 -1.363
RESID 103 (I): H 10.228 10.228 8.310 1.918
RESID 104 (S): N 123.581 123.581 119.685 3.896
RESID 104 (S): HA 4.849 4.849 4.966 -0.117
RESID 104 (S): C 175.191 175.191 174.857 0.334
RESID 104 (S): CA 55.499 55.499 55.303 0.196
RESID 104 (S): CB 66.371 66.371 65.680 0.692
RESID 104 (S): H 8.947 8.947 8.257 0.690
RESID 105 (A): N 122.829 122.829 125.276 -2.447
RESID 105 (A): HA 3.929 3.929 4.025 -0.096
RESID 105 (A): C 179.272 179.272 178.705 0.567
RESID 105 (A): CA 55.660 55.660 55.803 -0.143
RESID 105 (A): CB 17.683 17.683 18.637 -0.954
RESID 105 (A): H 9.251 9.251 9.105 0.146
RESID 106 (A): N 118.442 118.442 120.466 -2.024
RESID 106 (A): HA 4.037 4.037 3.958 0.079
RESID 106 (A): C 181.180 181.180 179.227 1.953
RESID 106 (A): CA 54.841 54.841 54.604 0.237
RESID 106 (A): CB 18.043 18.043 18.324 -0.281
RESID 106 (A): H 8.209 8.209 8.464 -0.255
RESID 107 (E): N 118.406 118.406 118.917 -0.511
RESID 107 (E): HA 3.992 3.992 3.940 0.052
RESID 107 (E): C 179.272 179.272 178.758 0.514
RESID 107 (E): CA 59.141 59.141 59.336 -0.195
RESID 107 (E): CB 28.756 28.756 29.269 -0.513
RESID 107 (E): H 7.752 7.752 7.834 -0.082
RESID 108 (L): N 122.413 122.413 119.754 2.659
RESID 108 (L): HA 4.072 4.072 3.912 0.160
RESID 108 (L): C 178.553 178.553 178.876 -0.323
RESID 108 (L): CA 57.292 57.292 58.323 -1.031
RESID 108 (L): CB 41.443 41.443 41.617 -0.174
RESID 108 (L): H 8.793 8.793 8.038 0.755
RESID 109 (R): N 118.074 118.074 118.489 -0.415
RESID 109 (R): HA 3.857 3.857 3.887 -0.030
RESID 109 (R): C 179.140 179.140 179.008 0.132
RESID 109 (R): CA 59.786 59.786 59.769 0.017
RESID 109 (R): CB 29.824 29.824 30.057 -0.233
RESID 109 (R): H 8.421 8.421 8.060 0.361
RESID 110 (I): N 120.191 120.191 119.568 0.623
RESID 110 (I): HA 3.787 3.787 3.859 -0.072
RESID 110 (I): C 177.804 177.804 177.553 0.251
RESID 110 (I): CA 64.553 64.553 64.009 0.544
RESID 110 (I): CB 38.058 38.058 38.318 -0.260
RESID 110 (I): H 7.401 7.401 7.572 -0.171
RESID 111 (V): N 120.330 120.330 120.377 -0.047
RESID 111 (V): HA 3.763 3.763 3.749 0.014
RESID 111 (V): C 178.802 178.802 178.413 0.389
RESID 111 (V): CA 65.690 65.690 65.685 0.005
RESID 111 (V): CB 31.592 31.592 31.215 0.377
RESID 111 (V): H 7.907 7.907 7.584 0.323
RESID 112 (M): N 116.794 116.794 117.026 -0.232
RESID 112 (M): HA 4.396 4.396 4.269 0.127
RESID 112 (M): C 178.890 178.890 178.650 0.240
RESID 112 (M): CA 56.719 56.719 56.356 0.363
RESID 112 (M): CB 30.384 30.384 30.718 -0.334
RESID 112 (M): H 8.355 8.355 8.622 -0.267
RESID 113 (T): N 117.282 117.282 116.371 0.911
RESID 113 (T): HA 4.187 4.187 3.926 0.261
RESID 113 (T): C 178.112 178.112 176.347 1.765
RESID 113 (T): CA 65.902 65.902 66.326 -0.424
RESID 113 (T): CB 68.642 68.642 68.400 0.242
RESID 113 (T): H 8.314 8.314 7.821 0.493
RESID 114 (N): N 122.220 122.220 119.006 3.214
RESID 114 (N): HA 4.592 4.592 4.619 -0.027
RESID 114 (N): C 176.644 176.644 176.928 -0.284
RESID 114 (N): CA 55.154 55.154 54.862 0.292
RESID 114 (N): CB 37.596 37.596 38.581 -0.985
RESID 114 (N): H 8.483 8.483 7.732 0.751
RESID 115 (R): N 117.970 117.970 118.252 -0.282
RESID 115 (R): HA 4.429 4.429 4.350 0.079
RESID 115 (R): C 176.366 176.366 177.194 -0.828
RESID 115 (R): CA 56.399 56.399 56.990 -0.591
RESID 115 (R): CB 30.500 30.500 30.357 0.143
RESID 115 (R): H 7.776 7.776 7.949 -0.173
RESID 116 (G): N 107.547 107.547 107.047 0.500
RESID 116 (G): C 174.384 174.384 174.906 -0.522
RESID 116 (G): CA 45.207 45.207 45.632 -0.425
RESID 116 (G): H 7.968 7.968 7.827 0.141
RESID 117 (E): N 119.975 119.975 119.659 0.316
RESID 117 (E): HA 4.406 4.406 4.350 0.056
RESID 117 (E): C 175.558 175.558 175.601 -0.043
RESID 117 (E): CA 55.177 55.177 54.491 0.686
RESID 117 (E): CB 30.400 30.400 29.702 0.698
RESID 117 (E): H 7.934 7.934 7.904 0.030
RESID 118 (K): N 124.035 124.035 121.170 2.865
RESID 118 (K): HA 4.404 4.404 4.146 0.258
RESID 118 (K): C 175.441 175.441 176.151 -0.710
RESID 118 (K): CA 55.267 55.267 56.672 -1.405
RESID 118 (K): CB 31.850 31.850 32.590 -0.740
RESID 118 (K): H 8.626 8.626 7.862 0.764
RESID 119 (L): N 124.745 124.745 128.092 -3.347
RESID 119 (L): HA 4.770 4.770 4.655 0.115
RESID 119 (L): C 178.127 178.127 176.517 1.610
RESID 119 (L): CA 53.839 53.839 53.688 0.151
RESID 119 (L): CB 44.323 44.323 42.943 1.380
RESID 119 (L): H 8.140 8.140 7.930 0.210
RESID 120 (T): N 114.555 114.555 114.821 -0.266
RESID 120 (T): HA 4.477 4.477 4.404 0.073
RESID 120 (T): C 175.514 175.514 175.496 0.018
RESID 120 (T): CA 60.613 60.613 61.995 -1.382
RESID 120 (T): CB 70.902 70.902 69.769 1.133
RESID 120 (T): H 9.220 9.220 8.060 1.160
RESID 121 (D): N 121.128 121.128 123.778 -2.650
RESID 121 (D): HA 4.228 4.228 4.208 0.020
RESID 121 (D): C 178.655 178.655 178.323 0.332
RESID 121 (D): CA 57.752 57.752 57.683 0.069
RESID 121 (D): CB 39.315 39.315 41.061 -1.746
RESID 121 (D): H 8.921 8.921 8.868 0.053
RESID 122 (E): N 119.266 119.266 118.684 0.582
RESID 122 (E): HA 4.119 4.119 4.036 0.083
RESID 122 (E): C 179.184 179.184 178.670 0.514
RESID 122 (E): CA 59.772 59.772 59.122 0.650
RESID 122 (E): CB 28.866 28.866 29.426 -0.560
RESID 122 (E): H 8.712 8.712 8.385 0.327
RESID 123 (E): N 120.455 120.455 119.220 1.235
RESID 123 (E): HA 4.023 4.023 4.122 -0.099
RESID 123 (E): C 180.123 180.123 178.940 1.183
RESID 123 (E): CA 59.090 59.090 58.578 0.512
RESID 123 (E): CB 30.213 30.213 28.977 1.236
RESID 123 (E): H 7.763 7.763 7.734 0.029
RESID 124 (V): N 121.726 121.726 117.663 4.063
RESID 124 (V): HA 3.607 3.607 3.701 -0.094
RESID 124 (V): C 177.337 177.337 177.419 -0.082
RESID 124 (V): CA 66.732 66.732 66.009 0.723
RESID 124 (V): CB 31.042 31.042 31.573 -0.530
RESID 124 (V): H 8.119 8.119 7.874 0.245
RESID 125 (D): N 119.880 119.880 119.522 0.358
RESID 125 (D): HA 4.351 4.351 4.469 -0.118
RESID 125 (D): C 179.323 179.323 178.009 1.314
RESID 125 (D): CA 57.375 57.375 56.583 0.792
RESID 125 (D): CB 40.112 40.112 40.928 -0.816
RESID 125 (D): H 8.051 8.051 7.758 0.293
RESID 126 (E): N 119.798 119.798 120.585 -0.787
RESID 126 (E): HA 4.021 4.021 3.996 0.025
RESID 126 (E): C 177.966 177.966 178.427 -0.461
RESID 126 (E): CA 58.973 58.973 59.463 -0.490
RESID 126 (E): CB 29.084 29.084 29.414 -0.330
RESID 126 (E): H 8.047 8.047 7.757 0.290
RESID 127 (M): N 119.443 119.443 118.168 1.275
RESID 127 (M): HA 4.137 4.137 4.399 -0.262
RESID 127 (M): C 179.859 179.859 178.231 1.628
RESID 127 (M): CA 59.137 59.137 58.520 0.617
RESID 127 (M): CB 32.239 32.239 32.749 -0.510
RESID 127 (M): H 7.795 7.795 7.523 0.272
RESID 128 (I): N 120.667 120.667 118.648 2.019
RESID 128 (I): HA 3.521 3.521 3.752 -0.231
RESID 128 (I): C 177.657 177.657 178.050 -0.393
RESID 128 (I): CA 63.812 63.812 64.295 -0.483
RESID 128 (I): CB 35.987 35.987 36.794 -0.807
RESID 128 (I): H 8.158 8.158 7.638 0.520
RESID 129 (R): N 119.725 119.725 118.464 1.261
RESID 129 (R): HA 4.069 4.069 4.227 -0.158
RESID 129 (R): C 178.920 178.920 177.718 1.202
RESID 129 (R): CA 59.615 59.615 58.383 1.232
RESID 129 (R): CB 29.882 29.882 29.946 -0.064
RESID 129 (R): H 8.270 8.270 8.143 0.127
RESID 130 (E): N 115.236 115.236 118.978 -3.742
RESID 130 (E): HA 4.094 4.094 4.075 0.019
RESID 130 (E): C 177.349 177.349 178.130 -0.781
RESID 130 (E): CA 57.900 57.900 58.721 -0.821
RESID 130 (E): CB 29.823 29.823 29.795 0.028
RESID 130 (E): H 7.953 7.953 7.907 0.046
RESID 131 (T): N 112.585 112.585 109.768 2.817
RESID 131 (T): HA 4.239 4.239 4.169 0.070
RESID 131 (T): C 174.149 174.149 174.758 -0.609
RESID 131 (T): CA 62.887 62.887 63.889 -1.002
RESID 131 (T): CB 69.337 69.337 69.811 -0.474
RESID 131 (T): H 7.465 7.465 7.428 0.037
RESID 132 (D): N 121.237 121.237 120.541 0.696
RESID 132 (D): HA 4.478 4.478 4.882 -0.404
RESID 132 (D): C 175.777 175.777 176.404 -0.627
RESID 132 (D): CA 53.954 53.954 52.903 1.051
RESID 132 (D): CB 40.440 40.440 42.309 -1.869
RESID 132 (D): H 8.070 8.070 7.728 0.342
RESID 133 (I): N 127.244 127.244 124.484 2.760
RESID 133 (I): HA 3.976 3.976 4.068 -0.092
RESID 133 (I): C 177.628 177.628 176.408 1.220
RESID 133 (I): CA 62.866 62.866 62.060 0.806
RESID 133 (I): CB 38.478 38.478 38.524 -0.046
RESID 133 (I): H 8.345 8.345 8.520 -0.175
RESID 134 (D): N 116.893 116.893 118.509 -1.616
RESID 134 (D): HA 4.533 4.533 4.583 -0.050
RESID 134 (D): C 178.259 178.259 177.490 0.769
RESID 134 (D): CA 53.543 53.543 53.651 -0.108
RESID 134 (D): CB 39.838 39.838 40.943 -1.105
RESID 134 (D): H 8.297 8.297 8.219 0.078
RESID 135 (G): N 108.287 108.287 108.791 -0.504
RESID 135 (G): C 175.250 175.250 175.588 -0.338
RESID 135 (G): CA 47.097 47.097 46.249 0.848
RESID 135 (G): H 7.623 7.623 7.878 -0.255
RESID 136 (D): N 120.541 120.541 120.664 -0.123
RESID 136 (D): HA 4.480 4.480 4.510 -0.030
RESID 136 (D): C 177.584 177.584 177.962 -0.378
RESID 136 (D): CA 53.375 53.375 53.609 -0.234
RESID 136 (D): CB 39.893 39.893 41.007 -1.113
RESID 136 (D): H 8.290 8.290 8.203 0.087
RESID 137 (G): N 112.490 112.490 109.097 3.393
RESID 137 (G): C 172.828 172.828 173.156 -0.328
RESID 137 (G): CA 45.470 45.470 45.381 0.089
RESID 137 (G): H 10.224 10.224 7.998 2.226
RESID 138 (Q): N 115.266 115.266 117.567 -2.301
RESID 138 (Q): HA 4.869 4.869 5.193 -0.324
RESID 138 (Q): C 174.677 174.677 174.747 -0.070
RESID 138 (Q): CA 52.786 52.786 54.419 -1.633
RESID 138 (Q): CB 31.743 31.743 33.056 -1.313
RESID 138 (Q): H 7.992 7.992 8.305 -0.313
RESID 139 (V): N 125.667 125.667 125.126 0.541
RESID 139 (V): HA 5.112 5.112 4.808 0.304
RESID 139 (V): C 175.763 175.763 175.445 0.318
RESID 139 (V): CA 61.679 61.679 61.050 0.629
RESID 139 (V): CB 33.532 33.532 32.873 0.659
RESID 139 (V): H 9.227 9.227 8.535 0.692
RESID 140 (N): N 128.431 128.431 127.025 1.406
RESID 140 (N): HA 5.274 5.274 5.333 -0.059
RESID 140 (N): C 175.079 175.079 176.079 -1.000
RESID 140 (N): CA 50.666 50.666 51.173 -0.507
RESID 140 (N): CB 38.227 38.227 39.431 -1.204
RESID 140 (N): H 9.360 9.360 8.550 0.810
RESID 141 (Y): N 119.146 119.146 120.777 -1.631
RESID 141 (Y): HA 3.386 3.386 4.226 -0.840
RESID 141 (Y): C 176.092 176.092 177.644 -1.552
RESID 141 (Y): CA 62.058 62.058 62.948 -0.890
RESID 141 (Y): CB 37.359 37.359 38.726 -1.367
RESID 141 (Y): H 8.451 8.451 8.958 -0.507
RESID 142 (E): N 118.431 118.431 118.768 -0.337
RESID 142 (E): HA 3.682 3.682 3.985 -0.303
RESID 142 (E): C 180.226 180.226 179.175 1.051
RESID 142 (E): CA 60.083 60.083 59.684 0.399
RESID 142 (E): CB 28.546 28.546 29.379 -0.833
RESID 142 (E): H 8.097 8.097 8.144 -0.047
RESID 143 (E): N 120.068 120.068 120.368 -0.300
RESID 143 (E): HA 3.990 3.990 4.208 -0.218
RESID 143 (E): C 179.060 179.060 178.937 0.123
RESID 143 (E): CA 58.574 58.574 59.193 -0.619
RESID 143 (E): CB 29.182 29.182 29.799 -0.617
RESID 143 (E): H 8.667 8.667 8.461 0.206
RESID 144 (F): N 123.392 123.392 120.969 2.423
RESID 144 (F): HA 3.967 3.967 4.098 -0.131
RESID 144 (F): C 176.982 176.982 177.288 -0.306
RESID 144 (F): CA 61.446 61.446 61.483 -0.037
RESID 144 (F): CB 39.695 39.695 39.267 0.428
RESID 144 (F): H 8.731 8.731 8.502 0.229
RESID 145 (V): N 119.201 119.201 118.624 0.577
RESID 145 (V): HA 3.193 3.193 3.452 -0.259
RESID 145 (V): C 179.228 179.228 177.318 1.910
RESID 145 (V): CA 66.662 66.662 65.399 1.263
RESID 145 (V): CB 31.284 31.284 31.542 -0.258
RESID 145 (V): H 8.671 8.671 8.058 0.613
RESID 146 (Q): N 119.252 119.252 119.992 -0.740
RESID 146 (Q): HA 3.916 3.916 3.966 -0.050
RESID 146 (Q): C 177.825 177.825 177.847 -0.022
RESID 146 (Q): CA 58.567 58.567 58.846 -0.279
RESID 146 (Q): CB 27.820 27.820 28.211 -0.391
RESID 146 (Q): H 7.767 7.767 7.718 0.049
RESID 147 (R): N 118.529 118.529 118.912 -0.383
RESID 147 (R): HA 4.172 4.172 3.997 0.175
RESID 147 (R): C 178.112 178.112 177.556 0.556
RESID 147 (R): CA 57.509 57.509 58.708 -1.199
RESID 147 (R): CB 30.114 30.114 29.920 0.194
RESID 147 (R): H 7.628 7.628 7.588 0.040
RESID 148 (M): N 115.755 115.755 116.652 -0.897
RESID 148 (M): HA 4.304 4.304 4.165 0.139
RESID 148 (M): C 177.628 177.628 177.452 0.176
RESID 148 (M): CA 55.489 55.489 57.278 -1.789
RESID 148 (M): CB 31.773 31.773 32.380 -0.607
RESID 148 (M): H 8.003 8.003 7.590 0.413
RESID 149 (T): N 110.062 110.062 112.157 -2.095
RESID 149 (T): HA 4.349 4.349 4.184 0.165
RESID 149 (T): C 174.149 174.149 175.371 -1.222
RESID 149 (T): CA 61.775 61.775 64.555 -2.780
RESID 149 (T): CB 69.780 69.780 69.387 0.393
RESID 149 (T): H 7.682 7.682 7.744 -0.062
RESID 150 (A): N 126.503 126.503 125.723 0.780
RESID 150 (A): HA 4.330 4.330 4.133 0.197
RESID 150 (A): CA 52.535 52.535 52.241 0.294
RESID 150 (A): CB 18.734 18.734 17.955 0.779
RESID 150 (A): H 7.651 7.651 7.541 0.110
N HA C CA CB H
RESID 3 (M): -2.977 -0.138 -0.072 -0.835 -0.292 0.035
RESID 4 (A): -0.732 0.182 0.010 -1.250 -0.162 -0.046
RESID 5 (D): 1.861 -0.018 0.270 0.513 0.301 0.009
RESID 6 (Q): -1.269 -0.040 0.935 0.285 0.171 0.476
RESID 7 (L): 0.228 0.021 0.409 -0.176 0.337 -0.080
RESID 8 (T): 1.511 -0.041 0.300 -0.703 0.602 0.720
RESID 9 (E): -1.567 -0.146 0.552 0.297 -0.472 0.080
RESID 10 (E): -0.270 -0.022 0.277 0.422 -0.537 0.073
RESID 11 (Q): 1.009 -0.254 -0.669 -0.331 -0.207 0.182
RESID 12 (I): -0.877 -0.257 -0.432 0.208 -0.397 -0.093
RESID 13 (A): -0.938 0.215 1.735 -0.298 -0.679 0.224
RESID 14 (E): 1.463 0.060 1.493 0.603 -0.302 -0.050
RESID 15 (F): -0.991 0.379 0.501 -2.421 -1.604 0.232
RESID 16 (K): 3.314 0.091 0.324 -0.112 -0.279 0.837
RESID 17 (E): 1.166 0.070 0.484 -0.144 -0.455 0.039
RESID 18 (A): 0.628 0.068 -0.627 -0.192 -0.859 -0.173
RESID 19 (F): 0.557 -0.461 -0.123 0.872 0.176 0.632
RESID 20 (S): -1.035 -0.079 -0.833 -0.524 -0.325 -0.247
RESID 21 (L): 1.636 -0.149 0.075 -0.728 -0.009 -0.075
RESID 22 (F): -3.370 -0.011 -0.291 -2.292 1.482 -0.304
RESID 23 (D): -1.404 -0.384 0.223 -0.965 -0.780 -0.323
RESID 24 (K): 1.742 -0.023 0.418 -0.502 -0.091 -0.086
RESID 25 (D): -1.126 0.108 0.217 -1.392 -1.006 0.212
RESID 26 (G): 0.267 ----- -0.142 0.693 ----- 0.072
RESID 27 (D): 0.525 -0.082 -0.422 -0.019 -1.039 -0.077
RESID 28 (G): 4.029 ----- 0.001 -0.220 ----- 2.088
RESID 29 (T): 1.589 -0.082 -0.749 -1.260 0.422 -0.439
RESID 30 (I): 0.050 0.438 0.165 -0.309 1.393 0.910
RESID 31 (T): -5.618 0.242 0.258 -0.966 1.727 -0.072
RESID 32 (T): -3.585 -0.192 1.032 -0.255 -0.989 0.215
RESID 33 (K): -1.202 0.220 1.049 -1.046 -0.094 0.137
RESID 34 (E): 2.306 0.019 -0.004 0.086 0.049 0.062
RESID 35 (L): -0.051 0.004 0.419 -0.087 0.624 0.458
RESID 36 (G): 22.895 ----- -0.792 0.437 ----- 0.452
RESID 37 (T): -1.552 -0.072 0.381 -0.678 -0.269 0.196
RESID 38 (V): 0.102 0.054 1.597 -0.785 -0.511 -0.314
RESID 39 (M): 1.277 0.027 0.853 -0.303 -1.054 0.739
RESID 40 (R): -1.011 0.545 1.958 -0.425 -1.358 0.397
RESID 41 (S): 3.905 0.056 -0.512 0.998 -0.540 0.194
RESID 42 (L): -0.330 0.063 0.815 -0.245 0.293 0.012
RESID 43 (G): 0.634 ----- -0.279 0.305 ----- 0.220
RESID 44 (Q): -1.729 0.076 -0.692 -0.635 0.108 0.055
RESID 45 (N): -2.393 0.162 ----- 0.827 0.027 0.127
RESID 46 (P): ----- -0.055 1.795 -0.266 -1.787 -----
RESID 47 (T): -0.700 -0.024 -0.758 -0.379 0.161 0.559
RESID 48 (E): -4.920 0.119 0.490 -0.308 -0.742 -0.238
RESID 49 (A): -0.838 -0.064 0.852 0.044 -0.211 0.012
RESID 50 (E): -1.384 -0.039 1.272 -0.456 -0.251 0.010
RESID 51 (L): 1.984 0.012 -0.875 0.482 1.578 0.365
RESID 52 (Q): -1.309 -0.174 0.386 -0.556 -0.123 0.321
RESID 53 (D): 0.196 -0.015 0.347 0.158 -1.179 0.279
RESID 54 (M): 0.790 -0.138 -0.159 0.347 0.235 -0.057
RESID 55 (I): -3.305 -0.052 0.322 -0.743 -0.957 -0.238
RESID 56 (N): 1.231 -0.038 0.555 0.234 -0.109 0.505
RESID 57 (E): -1.338 -0.161 -0.390 0.409 0.088 -0.358
RESID 58 (V): -2.777 0.306 -0.085 -1.538 -0.117 -0.246
RESID 59 (D): 0.040 -0.085 0.421 -0.500 -1.360 -0.190
RESID 60 (A): -20.288 0.088 0.046 -0.098 -0.415 0.198
RESID 61 (D): -4.349 0.159 -0.079 -1.875 -1.555 0.070
RESID 62 (G): -1.046 ----- 0.156 1.475 ----- -0.764
RESID 63 (N): -0.141 -0.147 0.612 0.117 -1.986 -0.444
RESID 64 (G): 3.310 ----- -0.378 -0.054 ----- 2.495
RESID 65 (T): -5.125 0.108 -0.163 -2.098 -0.930 -0.405
RESID 66 (I): -0.343 0.840 0.525 -1.474 0.199 0.476
RESID 67 (D): 1.416 0.219 -0.469 0.006 -2.071 0.246
RESID 68 (F): -4.745 -0.067 ----- 0.562 -1.273 -0.083
RESID 69 (P): ----- -0.039 1.603 0.767 -0.596 -----
RESID 70 (E): 0.070 -0.029 -0.105 0.147 -0.063 0.406
RESID 71 (F): 1.373 -0.220 0.799 -0.112 0.256 0.839
RESID 72 (L): -0.860 0.056 -0.020 -0.232 0.736 0.873
RESID 73 (T): 2.351 -0.089 -0.521 0.591 -0.632 0.167
RESID 74 (M): -0.532 -0.332 0.259 0.289 0.855 0.531
RESID 75 (M): -0.166 -0.053 0.605 -2.071 -0.213 0.159
RESID 76 (A): 1.350 0.186 0.883 0.112 -0.535 0.526
RESID 77 (R): -1.325 0.111 0.108 -1.142 -0.224 -0.013
RESID 78 (K): 0.025 0.018 -1.211 -1.827 -0.237 0.271
RESID 79 (M): 2.175 -0.186 -0.567 1.956 1.357 0.273
RESID 80 (K): -0.974 0.103 0.525 0.326 1.606 0.250
RESID 81 (D): 2.665 0.295 1.250 -0.820 1.147 0.583
RESID 82 (T): 4.358 0.499 -0.327 -1.953 1.572 0.482
RESID 83 (D): -3.674 0.461 -1.260 -2.353 0.014 0.141
RESID 84 (S): 1.682 0.316 -1.154 -1.963 0.777 -0.129
RESID 85 (E): 1.294 0.195 -0.327 -0.338 0.374 0.522
RESID 86 (E): 0.504 0.084 -0.143 0.828 0.187 0.525
RESID 87 (E): -2.180 0.071 0.934 -0.187 -0.133 0.275
RESID 88 (L): 2.625 0.044 -0.432 0.732 0.028 0.462
RESID 89 (R): -0.298 0.221 1.617 -0.689 -0.720 -0.180
RESID 90 (E): 0.325 0.026 -0.393 -0.525 -0.684 0.161
RESID 91 (A): -0.161 0.011 0.203 -0.186 -0.850 0.390
RESID 92 (F): -0.545 -0.295 -0.631 0.181 -0.055 0.231
RESID 93 (R): -1.880 -0.106 -0.062 -0.332 -0.235 0.239
RESID 94 (V): -2.158 -0.148 -0.319 -0.588 0.238 -0.209
RESID 95 (E): 2.186 -0.204 0.200 0.796 -1.720 -0.541
RESID 96 (D): -3.340 -0.633 1.142 -0.441 -1.680 -0.303
RESID 97 (K): 2.795 -0.162 1.079 0.705 0.579 -0.225
RESID 98 (D): -1.990 0.040 0.569 -1.318 -0.737 0.291
RESID 99 (G): -0.651 ----- 0.053 0.923 ----- -0.168
RESID 100 (N): 0.628 -0.135 -0.547 -0.246 -1.730 -0.215
RESID 101 (G): 4.833 ----- -0.318 -0.383 ----- 2.470
RESID 102 (Y): -1.782 0.078 -0.008 -1.119 1.359 -0.616
RESID 103 (I): 4.058 0.124 -0.149 0.318 -1.363 1.918
RESID 104 (S): 3.896 -0.117 0.334 0.196 0.692 0.690
RESID 105 (A): -2.447 -0.096 0.567 -0.143 -0.954 0.146
RESID 106 (A): -2.024 0.079 1.953 0.237 -0.281 -0.255
RESID 107 (E): -0.511 0.052 0.514 -0.195 -0.513 -0.082
RESID 108 (L): 2.659 0.160 -0.323 -1.031 -0.174 0.755
RESID 109 (R): -0.415 -0.030 0.132 0.017 -0.233 0.361
RESID 110 (I): 0.623 -0.072 0.251 0.544 -0.260 -0.171
RESID 111 (V): -0.047 0.014 0.389 0.005 0.377 0.323
RESID 112 (M): -0.232 0.127 0.240 0.363 -0.334 -0.267
RESID 113 (T): 0.911 0.261 1.765 -0.424 0.242 0.493
RESID 114 (N): 3.214 -0.027 -0.284 0.292 -0.985 0.751
RESID 115 (R): -0.282 0.079 -0.828 -0.591 0.143 -0.173
RESID 116 (G): 0.500 ----- -0.522 -0.425 ----- 0.141
RESID 117 (E): 0.316 0.056 -0.043 0.686 0.698 0.030
RESID 118 (K): 2.865 0.258 -0.710 -1.405 -0.740 0.764
RESID 119 (L): -3.347 0.115 1.610 0.151 1.380 0.210
RESID 120 (T): -0.266 0.073 0.018 -1.382 1.133 1.160
RESID 121 (D): -2.650 0.020 0.332 0.069 -1.746 0.053
RESID 122 (E): 0.582 0.083 0.514 0.650 -0.560 0.327
RESID 123 (E): 1.235 -0.099 1.183 0.512 1.236 0.029
RESID 124 (V): 4.063 -0.094 -0.082 0.723 -0.530 0.245
RESID 125 (D): 0.358 -0.118 1.314 0.792 -0.816 0.293
RESID 126 (E): -0.787 0.025 -0.461 -0.490 -0.330 0.290
RESID 127 (M): 1.275 -0.262 1.628 0.617 -0.510 0.272
RESID 128 (I): 2.019 -0.231 -0.393 -0.483 -0.807 0.520
RESID 129 (R): 1.261 -0.158 1.202 1.232 -0.064 0.127
RESID 130 (E): -3.742 0.019 -0.781 -0.821 0.028 0.046
RESID 131 (T): 2.817 0.070 -0.609 -1.002 -0.474 0.037
RESID 132 (D): 0.696 -0.404 -0.627 1.051 -1.869 0.342
RESID 133 (I): 2.760 -0.092 1.220 0.806 -0.046 -0.175
RESID 134 (D): -1.616 -0.050 0.769 -0.108 -1.105 0.078
RESID 135 (G): -0.504 ----- -0.338 0.848 ----- -0.255
RESID 136 (D): -0.123 -0.030 -0.378 -0.234 -1.113 0.087
RESID 137 (G): 3.393 ----- -0.328 0.089 ----- 2.226
RESID 138 (Q): -2.301 -0.324 -0.070 -1.633 -1.313 -0.313
RESID 139 (V): 0.541 0.304 0.318 0.629 0.659 0.692
RESID 140 (N): 1.406 -0.059 -1.000 -0.507 -1.204 0.810
RESID 141 (Y): -1.631 -0.840 -1.552 -0.890 -1.367 -0.507
RESID 142 (E): -0.337 -0.303 1.051 0.399 -0.833 -0.047
RESID 143 (E): -0.300 -0.218 0.123 -0.619 -0.617 0.206
RESID 144 (F): 2.423 -0.131 -0.306 -0.037 0.428 0.229
RESID 145 (V): 0.577 -0.259 1.910 1.263 -0.258 0.613
RESID 146 (Q): -0.740 -0.050 -0.022 -0.279 -0.391 0.049
RESID 147 (R): -0.383 0.175 0.556 -1.199 0.194 0.040
RESID 148 (M): -0.897 0.139 0.176 -1.789 -0.607 0.413
RESID 149 (T): -2.095 0.165 -1.222 -2.780 0.393 -0.062
RESID 150 (A): 0.780 0.197 ----- 0.294 0.779 0.110
DATA CS_STAT_INFO N RMS: 3.260 ppm Count: 146 Average Difference: -0.009 +/- 3.271 ppm
DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 160 Average Difference: -0.033 +/- 0.233 ppm
DATA CS_STAT_INFO C RMS: 0.765 ppm Count: 146 Average Difference: -0.192 +/- 0.744 ppm
DATA CS_STAT_INFO CA RMS: 0.881 ppm Count: 149 Average Difference: 0.247 +/- 0.848 ppm
DATA CS_STAT_INFO CB RMS: 0.854 ppm Count: 138 Average Difference: 0.236 +/- 0.824 ppm
DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 147 Average Difference: -0.220 +/- 0.511 ppm
############################################################################
For conformer 18:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.421 4.421 4.239 0.182
RESID 2 (L): C 177.129 177.129 175.876 1.253
RESID 2 (L): CA 55.122 55.122 55.391 -0.269
RESID 2 (L): CB 42.453 42.453 40.727 1.726
RESID 2 (L): H 8.641 8.641 8.638 0.003
RESID 3 (M): N 120.143 120.143 118.646 1.497
RESID 3 (M): HA 4.451 4.451 4.605 -0.154
RESID 3 (M): C 176.835 176.835 175.939 0.896
RESID 3 (M): CA 55.160 55.160 55.333 -0.173
RESID 3 (M): CB 32.584 32.584 33.633 -1.048
RESID 3 (M): H 8.396 8.396 8.318 0.078
RESID 4 (A): N 123.344 123.344 124.726 -1.382
RESID 4 (A): HA 4.060 4.060 4.004 0.056
RESID 4 (A): C 177.922 177.922 178.109 -0.187
RESID 4 (A): CA 53.550 53.550 54.550 -1.000
RESID 4 (A): CB 18.556 18.556 18.162 0.394
RESID 4 (A): H 8.396 8.396 8.188 0.208
RESID 5 (D): N 116.052 116.052 114.032 2.020
RESID 5 (D): HA 4.509 4.509 4.406 0.103
RESID 5 (D): C 176.366 176.366 176.549 -0.183
RESID 5 (D): CA 54.623 54.623 54.559 0.065
RESID 5 (D): CB 40.263 40.263 40.435 -0.172
RESID 5 (D): H 8.114 8.114 8.252 -0.138
RESID 6 (Q): N 117.717 117.717 118.957 -1.240
RESID 6 (Q): HA 4.377 4.377 4.365 0.012
RESID 6 (Q): C 175.842 175.842 175.118 0.724
RESID 6 (Q): CA 55.311 55.311 55.153 0.158
RESID 6 (Q): CB 29.590 29.590 28.085 1.505
RESID 6 (Q): H 7.935 7.935 8.407 -0.472
RESID 7 (L): N 121.086 121.086 122.024 -0.938
RESID 7 (L): HA 4.676 4.676 4.462 0.214
RESID 7 (L): C 177.496 177.496 177.342 0.154
RESID 7 (L): CA 54.065 54.065 54.626 -0.561
RESID 7 (L): CB 43.268 43.268 42.402 0.866
RESID 7 (L): H 7.713 7.713 7.419 0.294
RESID 8 (T): N 112.688 112.688 111.758 0.930
RESID 8 (T): HA 4.475 4.475 4.495 -0.020
RESID 8 (T): C 175.511 175.511 175.086 0.425
RESID 8 (T): CA 60.256 60.256 60.601 -0.345
RESID 8 (T): CB 71.019 71.019 70.993 0.026
RESID 8 (T): H 8.800 8.800 7.948 0.852
RESID 9 (E): N 120.380 120.380 121.019 -0.639
RESID 9 (E): HA 3.980 3.980 4.100 -0.120
RESID 9 (E): C 179.492 179.492 178.672 0.820
RESID 9 (E): CA 59.926 59.926 59.091 0.835
RESID 9 (E): CB 28.925 28.925 29.554 -0.629
RESID 9 (E): H 9.040 9.040 8.912 0.128
RESID 10 (E): N 119.361 119.361 119.203 0.158
RESID 10 (E): HA 4.074 4.074 4.089 -0.015
RESID 10 (E): C 179.185 179.185 179.118 0.067
RESID 10 (E): CA 59.767 59.767 59.404 0.363
RESID 10 (E): CB 28.796 28.796 28.920 -0.124
RESID 10 (E): H 8.729 8.729 8.767 -0.038
RESID 11 (Q): N 120.302 120.302 117.365 2.937
RESID 11 (Q): HA 3.868 3.868 4.338 -0.470
RESID 11 (Q): C 178.318 178.318 178.634 -0.316
RESID 11 (Q): CA 58.384 58.384 57.048 1.336
RESID 11 (Q): CB 28.885 28.885 28.724 0.161
RESID 11 (Q): H 7.747 7.747 7.494 0.254
RESID 12 (I): N 119.533 119.533 120.433 -0.900
RESID 12 (I): HA 3.718 3.718 3.721 -0.003
RESID 12 (I): C 177.731 177.731 177.714 0.017
RESID 12 (I): CA 65.959 65.959 64.991 0.968
RESID 12 (I): CB 37.511 37.511 37.394 0.117
RESID 12 (I): H 8.456 8.456 8.023 0.433
RESID 13 (A): N 121.161 121.161 122.495 -1.334
RESID 13 (A): HA 4.139 4.139 4.005 0.134
RESID 13 (A): C 181.019 181.019 179.598 1.421
RESID 13 (A): CA 55.123 55.123 55.645 -0.522
RESID 13 (A): CB 17.504 17.504 18.192 -0.688
RESID 13 (A): H 8.018 8.018 7.814 0.204
RESID 14 (E): N 119.619 119.619 118.543 1.076
RESID 14 (E): HA 4.164 4.164 4.291 -0.127
RESID 14 (E): C 180.534 180.534 179.243 1.291
RESID 14 (E): CA 59.124 59.124 58.744 0.380
RESID 14 (E): CB 28.853 28.853 29.630 -0.777
RESID 14 (E): H 7.792 7.792 7.803 -0.011
RESID 15 (F): N 120.089 120.089 120.135 -0.046
RESID 15 (F): HA 5.064 5.064 4.560 0.504
RESID 15 (F): C 178.700 178.700 177.803 0.897
RESID 15 (F): CA 58.857 58.857 60.981 -2.124
RESID 15 (F): CB 37.476 37.476 39.101 -1.625
RESID 15 (F): H 8.587 8.587 8.817 -0.230
RESID 16 (K): N 123.715 123.715 119.322 4.393
RESID 16 (K): HA 4.045 4.045 4.196 -0.151
RESID 16 (K): C 179.327 179.327 178.866 0.461
RESID 16 (K): CA 59.870 59.870 59.424 0.446
RESID 16 (K): CB 31.573 31.573 31.625 -0.052
RESID 16 (K): H 9.256 9.256 8.332 0.924
RESID 17 (E): N 120.262 120.262 121.131 -0.869
RESID 17 (E): HA 4.156 4.156 4.162 -0.006
RESID 17 (E): C 179.456 179.456 178.903 0.553
RESID 17 (E): CA 59.007 59.007 59.058 -0.051
RESID 17 (E): CB 28.809 28.809 29.341 -0.532
RESID 17 (E): H 7.774 7.774 7.714 0.060
RESID 18 (A): N 122.590 122.590 122.201 0.389
RESID 18 (A): HA 4.315 4.315 4.201 0.114
RESID 18 (A): C 179.060 179.060 179.766 -0.706
RESID 18 (A): CA 54.829 54.829 55.040 -0.211
RESID 18 (A): CB 17.798 17.798 18.547 -0.749
RESID 18 (A): H 8.001 8.001 8.176 -0.175
RESID 19 (F): N 119.363 119.363 119.023 0.340
RESID 19 (F): HA 3.234 3.234 3.808 -0.574
RESID 19 (F): C 177.290 177.290 177.253 0.037
RESID 19 (F): CA 61.757 61.757 60.991 0.766
RESID 19 (F): CB 39.138 39.138 39.070 0.068
RESID 19 (F): H 8.859 8.859 8.318 0.541
RESID 20 (S): N 112.556 112.556 114.287 -1.731
RESID 20 (S): HA 4.142 4.142 4.114 0.028
RESID 20 (S): C 174.955 174.955 175.682 -0.727
RESID 20 (S): CA 61.007 61.007 61.109 -0.102
RESID 20 (S): CB 62.960 62.960 63.495 -0.535
RESID 20 (S): H 7.934 7.934 8.167 -0.233
RESID 21 (L): N 120.816 120.816 117.058 3.758
RESID 21 (L): HA 4.016 4.016 4.267 -0.251
RESID 21 (L): C 178.010 178.010 177.639 0.371
RESID 21 (L): CA 56.795 56.795 56.283 0.512
RESID 21 (L): CB 41.132 41.132 41.372 -0.240
RESID 21 (L): H 7.434 7.434 7.319 0.115
RESID 22 (F): N 115.049 115.049 117.400 -2.351
RESID 22 (F): HA 4.244 4.244 4.189 0.055
RESID 22 (F): C 176.762 176.762 176.855 -0.093
RESID 22 (F): CA 59.020 59.020 61.311 -2.291
RESID 22 (F): CB 40.730 40.730 39.252 1.478
RESID 22 (F): H 7.326 7.326 7.530 -0.204
RESID 23 (D): N 117.496 117.496 119.172 -1.676
RESID 23 (D): HA 4.551 4.551 4.920 -0.369
RESID 23 (D): C 177.167 177.167 176.321 0.846
RESID 23 (D): CA 52.041 52.041 52.839 -0.798
RESID 23 (D): CB 38.598 38.598 39.054 -0.456
RESID 23 (D): H 7.851 7.851 7.855 -0.004
RESID 24 (K): N 124.470 124.470 120.349 4.121
RESID 24 (K): HA 3.984 3.984 3.896 0.088
RESID 24 (K): C 178.127 178.127 177.860 0.267
RESID 24 (K): CA 58.158 58.158 58.927 -0.769
RESID 24 (K): CB 32.383 32.383 32.450 -0.068
RESID 24 (K): H 7.687 7.687 7.745 -0.058
RESID 25 (D): N 113.822 113.822 115.402 -1.580
RESID 25 (D): HA 4.606 4.606 4.434 0.172
RESID 25 (D): C 177.687 177.687 177.557 0.130
RESID 25 (D): CA 52.459 52.459 53.986 -1.527
RESID 25 (D): CB 39.191 39.191 39.836 -0.645
RESID 25 (D): H 8.067 8.067 8.203 -0.136
RESID 26 (G): N 109.208 109.208 108.955 0.253
RESID 26 (G): C 175.132 175.132 174.853 0.279
RESID 26 (G): CA 46.874 46.874 45.637 1.237
RESID 26 (G): H 7.698 7.698 7.720 -0.022
RESID 27 (D): N 120.603 120.603 119.228 1.375
RESID 27 (D): HA 4.523 4.523 4.748 -0.225
RESID 27 (D): C 177.452 177.452 177.422 0.030
RESID 27 (D): CA 53.493 53.493 53.789 -0.296
RESID 27 (D): CB 40.248 40.248 42.316 -2.068
RESID 27 (D): H 8.397 8.397 8.556 -0.159
RESID 28 (G): N 113.187 113.187 110.383 2.804
RESID 28 (G): C 173.679 173.679 173.362 0.317
RESID 28 (G): CA 45.181 45.181 45.322 -0.140
RESID 28 (G): H 10.648 10.648 8.235 2.413
RESID 29 (T): N 112.865 112.865 110.167 2.698
RESID 29 (T): HA 5.310 5.310 5.306 0.004
RESID 29 (T): C 172.872 172.872 173.717 -0.845
RESID 29 (T): CA 59.764 59.764 59.806 -0.042
RESID 29 (T): CB 72.319 72.319 72.073 0.246
RESID 29 (T): H 8.144 8.144 8.023 0.121
RESID 30 (I): N 127.035 127.035 126.892 0.143
RESID 30 (I): HA 4.980 4.980 4.739 0.241
RESID 30 (I): C 176.072 176.072 177.009 -0.937
RESID 30 (I): CA 60.144 60.144 60.607 -0.463
RESID 30 (I): CB 39.302 39.302 37.501 1.801
RESID 30 (I): H 9.821 9.821 8.915 0.906
RESID 31 (T): N 116.509 116.509 118.422 -1.913
RESID 31 (T): HA 4.800 4.800 4.537 0.263
RESID 31 (T): C 176.542 176.542 176.047 0.495
RESID 31 (T): CA 59.396 59.396 61.463 -2.067
RESID 31 (T): CB 72.162 72.162 70.161 2.001
RESID 31 (T): H 8.469 8.469 8.642 -0.173
RESID 32 (T): N 112.790 112.790 111.996 0.794
RESID 32 (T): HA 3.803 3.803 4.293 -0.490
RESID 32 (T): C 177.188 177.188 176.454 0.734
RESID 32 (T): CA 66.253 66.253 65.167 1.086
RESID 32 (T): CB 67.459 67.459 68.710 -1.251
RESID 32 (T): H 9.128 9.128 8.664 0.464
RESID 33 (K): N 120.844 120.844 122.989 -2.145
RESID 33 (K): HA 4.148 4.148 3.941 0.207
RESID 33 (K): C 179.880 179.880 178.333 1.547
RESID 33 (K): CA 58.939 58.939 59.796 -0.857
RESID 33 (K): CB 32.235 32.235 32.165 0.070
RESID 33 (K): H 7.695 7.695 8.480 -0.785
RESID 34 (E): N 121.463 121.463 119.332 2.131
RESID 34 (E): HA 4.068 4.068 4.013 0.055
RESID 34 (E): C 179.140 179.140 178.953 0.187
RESID 34 (E): CA 59.139 59.139 59.278 -0.139
RESID 34 (E): CB 29.545 29.545 29.542 0.003
RESID 34 (E): H 7.687 7.687 7.629 0.058
RESID 35 (L): N 120.583 120.583 120.650 -0.067
RESID 35 (L): HA 4.123 4.123 4.165 -0.042
RESID 35 (L): C 178.934 178.934 178.348 0.586
RESID 35 (L): CA 57.827 57.827 57.668 0.159
RESID 35 (L): CB 42.380 42.380 41.853 0.527
RESID 35 (L): H 8.745 8.745 7.689 1.056
RESID 36 (G): N 128.127 128.127 104.716 23.411
RESID 36 (G): C 175.177 175.177 176.128 -0.951
RESID 36 (G): CA 48.003 48.003 47.573 0.430
RESID 36 (G): H 8.670 8.670 8.303 0.367
RESID 37 (T): N 117.925 117.925 118.007 -0.082
RESID 37 (T): HA 3.938 3.938 4.084 -0.146
RESID 37 (T): C 177.137 177.137 176.260 0.877
RESID 37 (T): CA 66.648 66.648 66.988 -0.340
RESID 37 (T): CB 68.383 68.383 68.679 -0.296
RESID 37 (T): H 7.930 7.930 7.869 0.061
RESID 38 (V): N 122.046 122.046 122.078 -0.032
RESID 38 (V): HA 3.523 3.523 3.723 -0.200
RESID 38 (V): C 179.243 179.243 177.677 1.566
RESID 38 (V): CA 65.962 65.962 65.916 0.046
RESID 38 (V): CB 31.070 31.070 31.028 0.042
RESID 38 (V): H 7.643 7.643 7.576 0.067
RESID 39 (M): N 118.442 118.442 116.954 1.488
RESID 39 (M): HA 4.133 4.133 4.206 -0.073
RESID 39 (M): C 179.125 179.125 178.542 0.583
RESID 39 (M): CA 58.886 58.886 56.955 1.931
RESID 39 (M): CB 31.211 31.211 30.916 0.295
RESID 39 (M): H 8.497 8.497 8.078 0.419
RESID 40 (R): N 118.929 118.929 120.110 -1.181
RESID 40 (R): HA 4.833 4.833 4.438 0.395
RESID 40 (R): C 181.224 181.224 179.169 2.055
RESID 40 (R): CA 58.886 58.886 59.453 -0.567
RESID 40 (R): CB 28.835 28.835 29.991 -1.156
RESID 40 (R): H 8.536 8.536 7.783 0.753
RESID 41 (S): N 118.832 118.832 116.190 2.642
RESID 41 (S): HA 4.425 4.425 4.274 0.151
RESID 41 (S): C 174.839 174.839 175.421 -0.582
RESID 41 (S): CA 61.249 61.249 61.093 0.156
RESID 41 (S): CB 62.464 62.464 62.836 -0.372
RESID 41 (S): H 7.925 7.925 7.505 0.420
RESID 42 (L): N 120.676 120.676 120.194 0.482
RESID 42 (L): HA 4.517 4.517 4.427 0.090
RESID 42 (L): C 177.540 177.540 177.187 0.353
RESID 42 (L): CA 54.232 54.232 54.277 -0.045
RESID 42 (L): CB 41.670 41.670 40.552 1.118
RESID 42 (L): H 7.395 7.395 7.438 -0.043
RESID 43 (G): N 106.840 106.840 107.841 -1.001
RESID 43 (G): C 174.384 174.384 174.088 0.296
RESID 43 (G): CA 45.308 45.308 45.208 0.100
RESID 43 (G): H 7.885 7.885 7.675 0.210
RESID 44 (Q): N 118.414 118.414 119.263 -0.849
RESID 44 (Q): HA 4.502 4.502 4.484 0.018
RESID 44 (Q): C 174.134 174.134 174.640 -0.506
RESID 44 (Q): CA 54.184 54.184 54.623 -0.439
RESID 44 (Q): CB 30.274 30.274 30.869 -0.595
RESID 44 (Q): H 7.805 7.805 7.753 0.052
RESID 45 (N): N 116.265 116.265 119.199 -2.934
RESID 45 (N): HA 5.201 5.201 5.057 0.144
RESID 45 (N): CA 50.957 50.957 50.242 0.715
RESID 45 (N): CB 38.909 38.909 39.170 -0.261
RESID 45 (N): H 8.733 8.733 8.612 0.121
RESID 46 (P): HA 4.787 4.787 4.849 -0.062
RESID 46 (P): C 177.745 177.745 176.713 1.032
RESID 46 (P): CA 62.105 62.105 62.167 -0.062
RESID 46 (P): CB 31.703 31.703 33.109 -1.406
RESID 47 (T): N 112.958 112.958 113.844 -0.886
RESID 47 (T): HA 4.451 4.451 4.539 -0.088
RESID 47 (T): C 175.159 175.159 176.003 -0.844
RESID 47 (T): CA 60.078 60.078 60.077 0.001
RESID 47 (T): CB 71.001 71.001 70.916 0.085
RESID 47 (T): H 8.767 8.767 8.137 0.630
RESID 48 (E): N 120.607 120.607 124.231 -3.624
RESID 48 (E): HA 4.006 4.006 3.874 0.132
RESID 48 (E): C 178.949 178.949 178.340 0.609
RESID 48 (E): CA 59.741 59.741 60.041 -0.300
RESID 48 (E): CB 28.692 28.692 29.273 -0.581
RESID 48 (E): H 8.824 8.824 9.014 -0.190
RESID 49 (A): N 120.678 120.678 121.418 -0.740
RESID 49 (A): HA 4.119 4.119 4.142 -0.023
RESID 49 (A): C 180.226 180.226 179.428 0.798
RESID 49 (A): CA 54.716 54.716 54.746 -0.030
RESID 49 (A): CB 17.873 17.873 17.997 -0.124
RESID 49 (A): H 8.279 8.279 8.232 0.047
RESID 50 (E): N 118.703 118.703 119.956 -1.253
RESID 50 (E): HA 4.052 4.052 4.106 -0.054
RESID 50 (E): C 180.182 180.182 179.003 1.179
RESID 50 (E): CA 58.857 58.857 58.970 -0.113
RESID 50 (E): CB 29.368 29.368 29.781 -0.413
RESID 50 (E): H 7.712 7.712 7.674 0.038
RESID 51 (L): N 120.420 120.420 118.908 1.512
RESID 51 (L): HA 4.094 4.094 4.146 -0.052
RESID 51 (L): C 178.494 178.494 179.548 -1.054
RESID 51 (L): CA 57.679 57.679 56.780 0.899
RESID 51 (L): CB 42.056 42.056 40.434 1.622
RESID 51 (L): H 8.192 8.192 7.738 0.454
RESID 52 (Q): N 118.200 118.200 119.145 -0.945
RESID 52 (Q): HA 3.838 3.838 4.012 -0.174
RESID 52 (Q): C 178.518 178.518 178.017 0.501
RESID 52 (Q): CA 58.197 58.197 58.835 -0.638
RESID 52 (Q): CB 27.904 27.904 28.082 -0.178
RESID 52 (Q): H 8.212 8.212 7.729 0.483
RESID 53 (D): N 119.922 119.922 120.219 -0.297
RESID 53 (D): HA 4.430 4.430 4.475 -0.045
RESID 53 (D): C 178.635 178.635 178.598 0.037
RESID 53 (D): CA 57.262 57.262 57.147 0.115
RESID 53 (D): CB 39.962 39.962 40.659 -0.697
RESID 53 (D): H 8.108 8.108 7.705 0.403
RESID 54 (M): N 119.290 119.290 118.764 0.526
RESID 54 (M): HA 4.044 4.044 4.162 -0.118
RESID 54 (M): C 178.876 178.876 178.973 -0.097
RESID 54 (M): CA 59.108 59.108 59.230 -0.122
RESID 54 (M): CB 32.930 32.930 32.694 0.236
RESID 54 (M): H 7.865 7.865 7.535 0.330
RESID 55 (I): N 118.056 118.056 120.864 -2.808
RESID 55 (I): HA 3.515 3.515 3.661 -0.146
RESID 55 (I): C 177.760 177.760 177.621 0.139
RESID 55 (I): CA 64.480 64.480 65.045 -0.565
RESID 55 (I): CB 36.980 36.980 37.867 -0.887
RESID 55 (I): H 7.710 7.710 7.745 -0.035
RESID 56 (N): N 117.688 117.688 118.108 -0.420
RESID 56 (N): HA 4.392 4.392 4.468 -0.076
RESID 56 (N): C 177.393 177.393 177.291 0.102
RESID 56 (N): CA 55.586 55.586 55.696 -0.110
RESID 56 (N): CB 37.655 37.655 37.919 -0.264
RESID 56 (N): H 8.606 8.606 8.095 0.511
RESID 57 (E): N 116.316 116.316 118.003 -1.687
RESID 57 (E): HA 4.043 4.043 4.090 -0.047
RESID 57 (E): C 177.569 177.569 177.900 -0.331
RESID 57 (E): CA 58.632 58.632 58.952 -0.320
RESID 57 (E): CB 30.099 30.099 30.135 -0.036
RESID 57 (E): H 7.580 7.580 7.703 -0.123
RESID 58 (V): N 108.390 108.390 112.526 -4.136
RESID 58 (V): HA 4.482 4.482 4.080 0.402
RESID 58 (V): C 175.749 175.749 175.477 0.272
RESID 58 (V): CA 60.417 60.417 62.640 -2.223
RESID 58 (V): CB 32.366 32.366 32.041 0.325
RESID 58 (V): H 7.219 7.219 7.252 -0.033
RESID 59 (D): N 121.728 121.728 120.047 1.681
RESID 59 (D): HA 4.642 4.642 4.746 -0.104
RESID 59 (D): C 176.219 176.219 175.616 0.603
RESID 59 (D): CA 53.468 53.468 54.483 -1.015
RESID 59 (D): CB 39.865 39.865 42.230 -2.365
RESID 59 (D): H 7.674 7.674 7.819 -0.145
RESID 60 (A): N 109.214 109.214 130.360 -21.146
RESID 60 (A): HA 4.216 4.216 4.170 0.046
RESID 60 (A): C 178.626 178.626 178.484 0.142
RESID 60 (A): CA 53.985 53.985 53.805 0.180
RESID 60 (A): CB 19.146 19.146 19.883 -0.737
RESID 60 (A): H 8.481 8.481 8.461 0.020
RESID 61 (D): N 113.667 113.667 116.643 -2.976
RESID 61 (D): HA 4.623 4.623 4.550 0.073
RESID 61 (D): C 177.848 177.848 177.732 0.116
RESID 61 (D): CA 52.411 52.411 53.785 -1.374
RESID 61 (D): CB 39.551 39.551 40.916 -1.365
RESID 61 (D): H 8.158 8.158 8.088 0.070
RESID 62 (G): N 108.314 108.314 109.217 -0.903
RESID 62 (G): C 174.933 174.933 175.397 -0.464
RESID 62 (G): CA 46.942 46.942 45.807 1.135
RESID 62 (G): H 7.585 7.585 8.346 -0.761
RESID 63 (N): N 118.384 118.384 118.730 -0.346
RESID 63 (N): HA 4.657 4.657 4.693 -0.036
RESID 63 (N): C 176.835 176.835 176.600 0.235
RESID 63 (N): CA 52.223 52.223 52.748 -0.525
RESID 63 (N): CB 37.366 37.366 39.231 -1.865
RESID 63 (N): H 8.086 8.086 8.656 -0.570
RESID 64 (G): N 113.412 113.412 110.195 3.217
RESID 64 (G): C 173.254 173.254 173.587 -0.333
RESID 64 (G): CA 45.397 45.397 45.392 0.005
RESID 64 (G): H 10.618 10.618 8.205 2.413
RESID 65 (T): N 108.877 108.877 114.305 -5.428
RESID 65 (T): HA 4.766 4.766 4.679 0.087
RESID 65 (T): C 173.195 173.195 173.558 -0.363
RESID 65 (T): CA 59.301 59.301 61.498 -2.197
RESID 65 (T): CB 71.695 71.695 72.610 -0.915
RESID 65 (T): H 7.684 7.684 8.045 -0.361
RESID 66 (I): N 123.673 123.673 125.955 -2.282
RESID 66 (I): HA 5.190 5.190 4.471 0.719
RESID 66 (I): C 175.529 175.529 175.495 0.034
RESID 66 (I): CA 59.684 59.684 61.058 -1.374
RESID 66 (I): CB 39.417 39.417 37.712 1.705
RESID 66 (I): H 8.912 8.912 8.653 0.259
RESID 67 (D): N 128.135 128.135 128.614 -0.479
RESID 67 (D): HA 5.384 5.384 4.860 0.524
RESID 67 (D): C 176.322 176.322 176.764 -0.442
RESID 67 (D): CA 51.843 51.843 55.337 -3.494
RESID 67 (D): CB 41.787 41.787 41.727 0.060
RESID 67 (D): H 8.824 8.824 8.609 0.215
RESID 68 (F): N 118.627 118.627 123.203 -4.576
RESID 68 (F): HA 4.024 4.024 3.857 0.167
RESID 68 (F): CA 63.170 63.170 62.411 0.759
RESID 68 (F): CB 35.601 35.601 36.945 -1.344
RESID 68 (F): H 8.943 8.943 9.097 -0.154
RESID 69 (P): HA 3.876 3.876 3.962 -0.086
RESID 69 (P): C 180.037 180.037 178.344 1.693
RESID 69 (P): CA 66.392 66.392 65.429 0.963
RESID 69 (P): CB 30.374 30.374 30.971 -0.597
RESID 70 (E): N 117.615 117.615 117.802 -0.187
RESID 70 (E): HA 4.108 4.108 4.196 -0.088
RESID 70 (E): C 178.773 178.773 178.705 0.068
RESID 70 (E): CA 58.566 58.566 58.147 0.419
RESID 70 (E): CB 29.026 29.026 29.400 -0.374
RESID 70 (E): H 7.969 7.969 7.670 0.299
RESID 71 (F): N 123.460 123.460 122.307 1.153
RESID 71 (F): HA 3.974 3.974 4.203 -0.229
RESID 71 (F): C 177.041 177.041 176.479 0.562
RESID 71 (F): CA 61.027 61.027 61.239 -0.212
RESID 71 (F): CB 39.707 39.707 39.203 0.504
RESID 71 (F): H 8.861 8.861 7.903 0.958
RESID 72 (L): N 118.749 118.749 119.100 -0.351
RESID 72 (L): HA 3.368 3.368 3.702 -0.334
RESID 72 (L): C 178.949 178.949 179.019 -0.070
RESID 72 (L): CA 57.596 57.596 58.564 -0.968
RESID 72 (L): CB 40.742 40.742 40.650 0.092
RESID 72 (L): H 8.411 8.411 7.538 0.873
RESID 73 (T): N 115.213 115.213 113.434 1.779
RESID 73 (T): HA 3.753 3.753 3.804 -0.051
RESID 73 (T): C 175.955 175.955 176.245 -0.290
RESID 73 (T): CA 66.313 66.313 65.913 0.400
RESID 73 (T): CB 68.075 68.075 68.584 -0.509
RESID 73 (T): H 7.522 7.522 7.461 0.061
RESID 74 (M): N 121.455 121.455 121.595 -0.140
RESID 74 (M): HA 3.773 3.773 4.081 -0.308
RESID 74 (M): C 178.098 178.098 178.256 -0.158
RESID 74 (M): CA 58.603 58.603 58.227 0.376
RESID 74 (M): CB 32.905 32.905 32.232 0.673
RESID 74 (M): H 7.783 7.783 7.659 0.124
RESID 75 (M): N 116.557 116.557 116.746 -0.189
RESID 75 (M): HA 3.998 3.998 4.032 -0.034
RESID 75 (M): C 178.700 178.700 178.100 0.600
RESID 75 (M): CA 55.472 55.472 57.407 -1.935
RESID 75 (M): CB 30.693 30.693 30.619 0.074
RESID 75 (M): H 8.077 8.077 8.012 0.065
RESID 76 (A): N 122.410 122.410 122.441 -0.031
RESID 76 (A): HA 4.089 4.089 4.008 0.081
RESID 76 (A): C 179.683 179.683 179.413 0.270
RESID 76 (A): CA 54.376 54.376 54.516 -0.140
RESID 76 (A): CB 17.779 17.779 18.111 -0.332
RESID 76 (A): H 8.303 8.303 7.614 0.689
RESID 77 (R): N 116.451 116.451 118.693 -2.242
RESID 77 (R): HA 4.102 4.102 4.099 0.003
RESID 77 (R): C 177.701 177.701 178.121 -0.420
RESID 77 (R): CA 58.042 58.042 58.230 -0.188
RESID 77 (R): CB 30.008 30.008 29.978 0.030
RESID 77 (R): H 7.622 7.622 7.797 -0.175
RESID 78 (K): N 118.021 118.021 118.679 -0.658
RESID 78 (K): HA 4.239 4.239 4.264 -0.025
RESID 78 (K): C 177.525 177.525 178.079 -0.554
RESID 78 (K): CA 56.721 56.721 58.170 -1.449
RESID 78 (K): CB 32.213 32.213 32.531 -0.318
RESID 78 (K): H 7.577 7.577 7.541 0.036
RESID 79 (M): N 118.929 118.929 116.604 2.325
RESID 79 (M): HA 4.351 4.351 4.354 -0.003
RESID 79 (M): C 176.322 176.322 176.236 0.086
RESID 79 (M): CA 56.345 56.345 56.931 -0.586
RESID 79 (M): CB 32.946 32.946 32.815 0.131
RESID 79 (M): H 7.772 7.772 7.290 0.482
RESID 80 (K): N 120.686 120.686 117.289 3.397
RESID 80 (K): HA 4.327 4.327 4.418 -0.091
RESID 80 (K): C 176.395 176.395 175.915 0.480
RESID 80 (K): CA 56.144 56.144 56.264 -0.119
RESID 80 (K): CB 32.808 32.808 32.227 0.581
RESID 80 (K): H 7.955 7.955 7.549 0.406
RESID 81 (D): N 121.721 121.721 118.642 3.079
RESID 81 (D): HA 4.689 4.689 4.916 -0.227
RESID 81 (D): C 176.644 176.644 176.231 0.413
RESID 81 (D): CA 54.286 54.286 53.819 0.466
RESID 81 (D): CB 40.793 40.793 42.956 -2.163
RESID 81 (D): H 8.341 8.341 7.646 0.695
RESID 82 (T): N 114.594 114.594 119.679 -5.085
RESID 82 (T): HA 4.323 4.323 3.798 0.525
RESID 82 (T): C 174.584 174.584 175.388 -0.804
RESID 82 (T): CA 61.955 61.955 65.313 -3.358
RESID 82 (T): CB 69.586 69.586 67.945 1.641
RESID 82 (T): H 8.123 8.123 8.581 -0.458
RESID 83 (D): N 123.126 123.126 122.869 0.257
RESID 83 (D): HA 4.699 4.699 4.389 0.310
RESID 83 (D): C 176.674 176.674 178.011 -1.337
RESID 83 (D): CA 54.491 54.491 56.526 -2.035
RESID 83 (D): CB 41.040 41.040 40.866 0.174
RESID 83 (D): H 8.439 8.439 8.204 0.235
RESID 84 (S): N 116.982 116.982 113.797 3.185
RESID 84 (S): HA 4.458 4.458 4.097 0.361
RESID 84 (S): C 175.393 175.393 176.213 -0.820
RESID 84 (S): CA 58.943 58.943 61.353 -2.410
RESID 84 (S): CB 63.550 63.550 62.884 0.666
RESID 84 (S): H 8.418 8.418 8.665 -0.247
RESID 85 (E): N 122.632 122.632 120.497 2.135
RESID 85 (E): HA 4.211 4.211 4.016 0.195
RESID 85 (E): C 177.716 177.716 178.146 -0.430
RESID 85 (E): CA 58.539 58.539 58.847 -0.308
RESID 85 (E): CB 29.227 29.227 28.732 0.495
RESID 85 (E): H 8.504 8.504 7.808 0.696
RESID 86 (E): N 119.077 119.077 118.870 0.207
RESID 86 (E): HA 4.061 4.061 4.012 0.049
RESID 86 (E): C 178.885 178.885 178.491 0.394
RESID 86 (E): CA 59.365 59.365 58.670 0.695
RESID 86 (E): CB 29.065 29.065 28.960 0.105
RESID 86 (E): H 8.333 8.333 7.854 0.479
RESID 87 (E): N 119.138 119.138 119.879 -0.741
RESID 87 (E): HA 4.146 4.146 4.104 0.042
RESID 87 (E): C 179.823 179.823 178.802 1.021
RESID 87 (E): CA 58.910 58.910 58.770 0.140
RESID 87 (E): CB 29.266 29.266 29.763 -0.497
RESID 87 (E): H 8.130 8.130 7.906 0.224
RESID 88 (L): N 122.103 122.103 120.225 1.878
RESID 88 (L): HA 4.391 4.391 4.226 0.165
RESID 88 (L): C 178.905 178.905 178.599 0.306
RESID 88 (L): CA 57.716 57.716 58.192 -0.476
RESID 88 (L): CB 41.861 41.861 42.036 -0.175
RESID 88 (L): H 8.152 8.152 7.499 0.653
RESID 89 (R): N 120.092 120.092 118.398 1.694
RESID 89 (R): HA 4.050 4.050 3.997 0.053
RESID 89 (R): C 179.507 179.507 178.783 0.724
RESID 89 (R): CA 59.411 59.411 59.840 -0.429
RESID 89 (R): CB 29.460 29.460 29.703 -0.243
RESID 89 (R): H 8.499 8.499 7.548 0.951
RESID 90 (E): N 119.315 119.315 119.958 -0.643
RESID 90 (E): HA 4.167 4.167 4.093 0.074
RESID 90 (E): C 178.068 178.068 178.461 -0.393
RESID 90 (E): CA 58.590 58.590 59.200 -0.610
RESID 90 (E): CB 28.929 28.929 29.738 -0.809
RESID 90 (E): H 8.040 8.040 7.779 0.261
RESID 91 (A): N 121.794 121.794 122.167 -0.373
RESID 91 (A): HA 4.211 4.211 4.107 0.104
RESID 91 (A): C 179.855 179.855 179.368 0.487
RESID 91 (A): CA 54.726 54.726 55.171 -0.445
RESID 91 (A): CB 17.570 17.570 18.401 -0.831
RESID 91 (A): H 7.996 7.996 7.996 -0.000
RESID 92 (F): N 119.368 119.368 118.322 1.046
RESID 92 (F): HA 3.130 3.130 3.750 -0.620
RESID 92 (F): C 176.454 176.454 177.071 -0.617
RESID 92 (F): CA 61.232 61.232 61.560 -0.328
RESID 92 (F): CB 38.927 38.927 39.159 -0.232
RESID 92 (F): H 8.360 8.360 8.377 -0.017
RESID 93 (R): N 117.178 117.178 118.556 -1.378
RESID 93 (R): HA 3.865 3.865 3.987 -0.122
RESID 93 (R): C 178.421 178.421 178.443 -0.022
RESID 93 (R): CA 58.841 58.841 58.977 -0.136
RESID 93 (R): CB 29.906 29.906 30.074 -0.168
RESID 93 (R): H 7.895 7.895 7.378 0.517
RESID 94 (V): N 115.719 115.719 119.507 -3.788
RESID 94 (V): HA 3.600 3.600 3.749 -0.149
RESID 94 (V): C 177.334 177.334 177.456 -0.122
RESID 94 (V): CA 65.032 65.032 65.381 -0.349
RESID 94 (V): CB 31.544 31.544 31.307 0.237
RESID 94 (V): H 7.541 7.541 7.987 -0.446
RESID 95 (E): N 117.921 117.921 115.192 2.729
RESID 95 (E): HA 4.008 4.008 4.092 -0.084
RESID 95 (E): C 176.953 176.953 176.328 0.625
RESID 95 (E): CA 58.256 58.256 57.613 0.643
RESID 95 (E): CB 28.687 28.687 29.672 -0.984
RESID 95 (E): H 7.011 7.011 7.819 -0.808
RESID 96 (D): N 117.365 117.365 118.223 -0.858
RESID 96 (D): HA 4.450 4.450 4.953 -0.503
RESID 96 (D): C 177.202 177.202 175.993 1.209
RESID 96 (D): CA 51.473 51.473 52.416 -0.943
RESID 96 (D): CB 38.074 38.074 40.152 -2.078
RESID 96 (D): H 7.626 7.626 7.256 0.370
RESID 97 (K): N 124.733 124.733 123.671 1.062
RESID 97 (K): HA 3.901 3.901 4.015 -0.114
RESID 97 (K): C 178.333 178.333 178.006 0.327
RESID 97 (K): CA 58.605 58.605 58.336 0.269
RESID 97 (K): CB 32.430 32.430 32.547 -0.117
RESID 97 (K): H 7.357 7.357 8.330 -0.973
RESID 98 (D): N 114.048 114.048 115.139 -1.091
RESID 98 (D): HA 4.568 4.568 4.495 0.073
RESID 98 (D): C 177.775 177.775 177.482 0.293
RESID 98 (D): CA 52.657 52.657 54.286 -1.629
RESID 98 (D): CB 39.593 39.593 40.578 -0.985
RESID 98 (D): H 8.352 8.352 8.162 0.190
RESID 99 (G): N 109.454 109.454 108.820 0.634
RESID 99 (G): C 175.082 175.082 175.151 -0.069
RESID 99 (G): CA 46.827 46.827 45.721 1.107
RESID 99 (G): H 7.828 7.828 8.033 -0.205
RESID 100 (N): N 119.607 119.607 118.669 0.938
RESID 100 (N): HA 4.635 4.635 4.795 -0.160
RESID 100 (N): C 175.969 175.969 176.843 -0.874
RESID 100 (N): CA 52.483 52.483 52.971 -0.488
RESID 100 (N): CB 37.881 37.881 39.387 -1.506
RESID 100 (N): H 8.334 8.334 8.489 -0.155
RESID 101 (G): N 113.007 113.007 107.684 5.323
RESID 101 (G): C 172.314 172.314 172.965 -0.651
RESID 101 (G): CA 44.682 44.682 45.099 -0.416
RESID 101 (G): H 10.640 10.640 9.043 1.597
RESID 102 (Y): N 115.913 115.913 118.373 -2.460
RESID 102 (Y): HA 5.186 5.186 5.330 -0.144
RESID 102 (Y): C 174.736 174.736 175.256 -0.520
RESID 102 (Y): CA 55.662 55.662 56.194 -0.533
RESID 102 (Y): CB 42.801 42.801 40.276 2.525
RESID 102 (Y): H 7.610 7.610 8.064 -0.454
RESID 103 (I): N 127.698 127.698 124.607 3.091
RESID 103 (I): HA 4.816 4.816 4.563 0.253
RESID 103 (I): C 175.634 175.634 175.955 -0.321
RESID 103 (I): CA 60.438 60.438 60.302 0.136
RESID 103 (I): CB 38.919 38.919 38.620 0.298
RESID 103 (I): H 10.228 10.228 8.284 1.944
RESID 104 (S): N 123.581 123.581 121.606 1.975
RESID 104 (S): HA 4.849 4.849 5.458 -0.609
RESID 104 (S): C 175.191 175.191 175.279 -0.088
RESID 104 (S): CA 55.499 55.499 54.760 0.739
RESID 104 (S): CB 66.371 66.371 65.944 0.427
RESID 104 (S): H 8.947 8.947 8.110 0.837
RESID 105 (A): N 122.829 122.829 127.495 -4.666
RESID 105 (A): HA 3.929 3.929 4.122 -0.193
RESID 105 (A): C 179.272 179.272 178.884 0.388
RESID 105 (A): CA 55.660 55.660 55.300 0.360
RESID 105 (A): CB 17.683 17.683 18.584 -0.901
RESID 105 (A): H 9.251 9.251 9.081 0.170
RESID 106 (A): N 118.442 118.442 120.741 -2.299
RESID 106 (A): HA 4.037 4.037 3.930 0.106
RESID 106 (A): C 181.180 181.180 178.848 2.332
RESID 106 (A): CA 54.841 54.841 54.867 -0.026
RESID 106 (A): CB 18.043 18.043 18.047 -0.003
RESID 106 (A): H 8.209 8.209 8.161 0.048
RESID 107 (E): N 118.406 118.406 118.518 -0.112
RESID 107 (E): HA 3.992 3.992 4.117 -0.125
RESID 107 (E): C 179.272 179.272 178.696 0.576
RESID 107 (E): CA 59.141 59.141 58.547 0.594
RESID 107 (E): CB 28.756 28.756 29.505 -0.749
RESID 107 (E): H 7.752 7.752 7.677 0.075
RESID 108 (L): N 122.413 122.413 119.577 2.836
RESID 108 (L): HA 4.072 4.072 4.017 0.055
RESID 108 (L): C 178.553 178.553 179.203 -0.650
RESID 108 (L): CA 57.292 57.292 57.714 -0.422
RESID 108 (L): CB 41.443 41.443 41.603 -0.161
RESID 108 (L): H 8.793 8.793 8.412 0.381
RESID 109 (R): N 118.074 118.074 118.393 -0.319
RESID 109 (R): HA 3.857 3.857 3.986 -0.129
RESID 109 (R): C 179.140 179.140 178.619 0.521
RESID 109 (R): CA 59.786 59.786 59.765 0.021
RESID 109 (R): CB 29.824 29.824 30.099 -0.275
RESID 109 (R): H 8.421 8.421 7.555 0.866
RESID 110 (I): N 120.191 120.191 118.939 1.252
RESID 110 (I): HA 3.787 3.787 4.026 -0.239
RESID 110 (I): C 177.804 177.804 177.336 0.468
RESID 110 (I): CA 64.553 64.553 63.175 1.378
RESID 110 (I): CB 38.058 38.058 38.012 0.046
RESID 110 (I): H 7.401 7.401 7.399 0.002
RESID 111 (V): N 120.330 120.330 119.149 1.181
RESID 111 (V): HA 3.763 3.763 3.723 0.040
RESID 111 (V): C 178.802 178.802 177.431 1.371
RESID 111 (V): CA 65.690 65.690 66.093 -0.403
RESID 111 (V): CB 31.592 31.592 32.139 -0.547
RESID 111 (V): H 7.907 7.907 7.906 0.001
RESID 112 (M): N 116.794 116.794 117.351 -0.557
RESID 112 (M): HA 4.396 4.396 4.419 -0.023
RESID 112 (M): C 178.890 178.890 178.374 0.516
RESID 112 (M): CA 56.719 56.719 55.969 0.750
RESID 112 (M): CB 30.384 30.384 31.053 -0.669
RESID 112 (M): H 8.355 8.355 7.866 0.489
RESID 113 (T): N 117.282 117.282 114.493 2.789
RESID 113 (T): HA 4.187 4.187 4.053 0.134
RESID 113 (T): C 178.112 178.112 176.361 1.751
RESID 113 (T): CA 65.902 65.902 65.992 -0.090
RESID 113 (T): CB 68.642 68.642 68.686 -0.044
RESID 113 (T): H 8.314 8.314 7.724 0.590
RESID 114 (N): N 122.220 122.220 118.052 4.168
RESID 114 (N): HA 4.592 4.592 4.650 -0.058
RESID 114 (N): C 176.644 176.644 176.714 -0.070
RESID 114 (N): CA 55.154 55.154 54.694 0.460
RESID 114 (N): CB 37.596 37.596 38.426 -0.830
RESID 114 (N): H 8.483 8.483 7.762 0.721
RESID 115 (R): N 117.970 117.970 118.156 -0.186
RESID 115 (R): HA 4.429 4.429 4.307 0.122
RESID 115 (R): C 176.366 176.366 177.226 -0.860
RESID 115 (R): CA 56.399 56.399 56.931 -0.532
RESID 115 (R): CB 30.500 30.500 30.642 -0.142
RESID 115 (R): H 7.776 7.776 7.865 -0.089
RESID 116 (G): N 107.547 107.547 106.699 0.848
RESID 116 (G): C 174.384 174.384 174.844 -0.460
RESID 116 (G): CA 45.207 45.207 45.553 -0.346
RESID 116 (G): H 7.968 7.968 7.910 0.058
RESID 117 (E): N 119.975 119.975 119.507 0.468
RESID 117 (E): HA 4.406 4.406 4.383 0.023
RESID 117 (E): C 175.558 175.558 175.525 0.033
RESID 117 (E): CA 55.177 55.177 54.407 0.770
RESID 117 (E): CB 30.400 30.400 29.894 0.506
RESID 117 (E): H 7.934 7.934 8.020 -0.086
RESID 118 (K): N 124.035 124.035 120.813 3.222
RESID 118 (K): HA 4.404 4.404 4.144 0.260
RESID 118 (K): C 175.441 175.441 176.065 -0.624
RESID 118 (K): CA 55.267 55.267 56.886 -1.619
RESID 118 (K): CB 31.850 31.850 32.551 -0.701
RESID 118 (K): H 8.626 8.626 7.969 0.657
RESID 119 (L): N 124.745 124.745 126.359 -1.614
RESID 119 (L): HA 4.770 4.770 4.765 0.005
RESID 119 (L): C 178.127 178.127 176.912 1.215
RESID 119 (L): CA 53.839 53.839 53.019 0.820
RESID 119 (L): CB 44.323 44.323 43.105 1.218
RESID 119 (L): H 8.140 8.140 8.113 0.027
RESID 120 (T): N 114.555 114.555 109.928 4.627
RESID 120 (T): HA 4.477 4.477 4.255 0.222
RESID 120 (T): C 175.514 175.514 175.124 0.390
RESID 120 (T): CA 60.613 60.613 61.258 -0.645
RESID 120 (T): CB 70.902 70.902 69.977 0.925
RESID 120 (T): H 9.220 9.220 7.931 1.289
RESID 121 (D): N 121.128 121.128 120.729 0.399
RESID 121 (D): HA 4.228 4.228 4.324 -0.096
RESID 121 (D): C 178.655 178.655 177.766 0.889
RESID 121 (D): CA 57.752 57.752 57.180 0.572
RESID 121 (D): CB 39.315 39.315 41.003 -1.688
RESID 121 (D): H 8.921 8.921 8.754 0.167
RESID 122 (E): N 119.266 119.266 118.813 0.453
RESID 122 (E): HA 4.119 4.119 4.148 -0.029
RESID 122 (E): C 179.184 179.184 178.484 0.700
RESID 122 (E): CA 59.772 59.772 58.904 0.869
RESID 122 (E): CB 28.866 28.866 29.764 -0.898
RESID 122 (E): H 8.712 8.712 7.879 0.833
RESID 123 (E): N 120.455 120.455 118.704 1.751
RESID 123 (E): HA 4.023 4.023 4.129 -0.106
RESID 123 (E): C 180.123 180.123 179.449 0.674
RESID 123 (E): CA 59.090 59.090 58.690 0.400
RESID 123 (E): CB 30.213 30.213 29.465 0.748
RESID 123 (E): H 7.763 7.763 8.084 -0.321
RESID 124 (V): N 121.726 121.726 114.659 7.067
RESID 124 (V): HA 3.607 3.607 3.824 -0.217
RESID 124 (V): C 177.337 177.337 177.498 -0.161
RESID 124 (V): CA 66.732 66.732 65.622 1.110
RESID 124 (V): CB 31.042 31.042 31.353 -0.311
RESID 124 (V): H 8.119 8.119 7.737 0.382
RESID 125 (D): N 119.880 119.880 120.655 -0.775
RESID 125 (D): HA 4.351 4.351 4.408 -0.057
RESID 125 (D): C 179.323 179.323 178.144 1.179
RESID 125 (D): CA 57.375 57.375 57.333 0.042
RESID 125 (D): CB 40.112 40.112 41.113 -1.001
RESID 125 (D): H 8.051 8.051 7.806 0.245
RESID 126 (E): N 119.798 119.798 120.218 -0.420
RESID 126 (E): HA 4.021 4.021 4.100 -0.079
RESID 126 (E): C 177.966 177.966 178.889 -0.923
RESID 126 (E): CA 58.973 58.973 58.998 -0.025
RESID 126 (E): CB 29.084 29.084 29.325 -0.241
RESID 126 (E): H 8.047 8.047 7.840 0.207
RESID 127 (M): N 119.443 119.443 117.471 1.972
RESID 127 (M): HA 4.137 4.137 4.250 -0.113
RESID 127 (M): C 179.859 179.859 178.914 0.945
RESID 127 (M): CA 59.137 59.137 57.510 1.627
RESID 127 (M): CB 32.239 32.239 31.841 0.398
RESID 127 (M): H 7.795 7.795 7.565 0.230
RESID 128 (I): N 120.667 120.667 119.967 0.700
RESID 128 (I): HA 3.521 3.521 3.721 -0.200
RESID 128 (I): C 177.657 177.657 177.903 -0.246
RESID 128 (I): CA 63.812 63.812 64.681 -0.870
RESID 128 (I): CB 35.987 35.987 37.544 -1.556
RESID 128 (I): H 8.158 8.158 7.421 0.737
RESID 129 (R): N 119.725 119.725 118.214 1.511
RESID 129 (R): HA 4.069 4.069 4.448 -0.379
RESID 129 (R): C 178.920 178.920 178.780 0.140
RESID 129 (R): CA 59.615 59.615 58.534 1.081
RESID 129 (R): CB 29.882 29.882 30.036 -0.154
RESID 129 (R): H 8.270 8.270 7.922 0.348
RESID 130 (E): N 115.236 115.236 118.009 -2.773
RESID 130 (E): HA 4.094 4.094 4.157 -0.063
RESID 130 (E): C 177.349 177.349 177.520 -0.171
RESID 130 (E): CA 57.900 57.900 58.809 -0.909
RESID 130 (E): CB 29.823 29.823 29.439 0.384
RESID 130 (E): H 7.953 7.953 7.882 0.071
RESID 131 (T): N 112.585 112.585 111.219 1.366
RESID 131 (T): HA 4.239 4.239 4.381 -0.142
RESID 131 (T): C 174.149 174.149 173.613 0.536
RESID 131 (T): CA 62.887 62.887 61.773 1.114
RESID 131 (T): CB 69.337 69.337 69.672 -0.335
RESID 131 (T): H 7.465 7.465 7.502 -0.037
RESID 132 (D): N 121.237 121.237 120.424 0.813
RESID 132 (D): HA 4.478 4.478 4.838 -0.360
RESID 132 (D): C 175.777 175.777 175.549 0.228
RESID 132 (D): CA 53.954 53.954 52.834 1.120
RESID 132 (D): CB 40.440 40.440 42.682 -2.243
RESID 132 (D): H 8.070 8.070 7.932 0.138
RESID 133 (I): N 127.244 127.244 125.531 1.713
RESID 133 (I): HA 3.976 3.976 4.069 -0.093
RESID 133 (I): C 177.628 177.628 176.751 0.877
RESID 133 (I): CA 62.866 62.866 63.358 -0.492
RESID 133 (I): CB 38.478 38.478 38.447 0.031
RESID 133 (I): H 8.345 8.345 8.421 -0.076
RESID 134 (D): N 116.893 116.893 118.397 -1.504
RESID 134 (D): HA 4.533 4.533 4.489 0.044
RESID 134 (D): C 178.259 178.259 177.176 1.083
RESID 134 (D): CA 53.543 53.543 53.965 -0.422
RESID 134 (D): CB 39.838 39.838 39.701 0.137
RESID 134 (D): H 8.297 8.297 8.275 0.022
RESID 135 (G): N 108.287 108.287 108.614 -0.327
RESID 135 (G): C 175.250 175.250 175.542 -0.292
RESID 135 (G): CA 47.097 47.097 46.303 0.794
RESID 135 (G): H 7.623 7.623 7.907 -0.284
RESID 136 (D): N 120.541 120.541 119.235 1.306
RESID 136 (D): HA 4.480 4.480 4.500 -0.020
RESID 136 (D): C 177.584 177.584 177.426 0.158
RESID 136 (D): CA 53.375 53.375 53.464 -0.089
RESID 136 (D): CB 39.893 39.893 40.543 -0.650
RESID 136 (D): H 8.290 8.290 8.022 0.268
RESID 137 (G): N 112.490 112.490 107.931 4.559
RESID 137 (G): C 172.828 172.828 173.546 -0.718
RESID 137 (G): CA 45.470 45.470 45.391 0.079
RESID 137 (G): H 10.224 10.224 8.153 2.071
RESID 138 (Q): N 115.266 115.266 118.069 -2.803
RESID 138 (Q): HA 4.869 4.869 5.204 -0.335
RESID 138 (Q): C 174.677 174.677 174.735 -0.058
RESID 138 (Q): CA 52.786 52.786 54.334 -1.548
RESID 138 (Q): CB 31.743 31.743 33.083 -1.340
RESID 138 (Q): H 7.992 7.992 8.165 -0.173
RESID 139 (V): N 125.667 125.667 124.338 1.329
RESID 139 (V): HA 5.112 5.112 4.579 0.533
RESID 139 (V): C 175.763 175.763 175.605 0.158
RESID 139 (V): CA 61.679 61.679 61.032 0.647
RESID 139 (V): CB 33.532 33.532 33.264 0.268
RESID 139 (V): H 9.227 9.227 8.358 0.869
RESID 140 (N): N 128.431 128.431 125.473 2.958
RESID 140 (N): HA 5.274 5.274 5.331 -0.057
RESID 140 (N): C 175.079 175.079 176.492 -1.413
RESID 140 (N): CA 50.666 50.666 51.788 -1.121
RESID 140 (N): CB 38.227 38.227 41.029 -2.802
RESID 140 (N): H 9.360 9.360 8.291 1.069
RESID 141 (Y): N 119.146 119.146 121.976 -2.830
RESID 141 (Y): HA 3.386 3.386 4.049 -0.663
RESID 141 (Y): C 176.092 176.092 177.256 -1.164
RESID 141 (Y): CA 62.058 62.058 61.996 0.062
RESID 141 (Y): CB 37.359 37.359 38.334 -0.975
RESID 141 (Y): H 8.451 8.451 8.918 -0.467
RESID 142 (E): N 118.431 118.431 119.095 -0.664
RESID 142 (E): HA 3.682 3.682 3.911 -0.229
RESID 142 (E): C 180.226 180.226 177.958 2.268
RESID 142 (E): CA 60.083 60.083 59.484 0.599
RESID 142 (E): CB 28.546 28.546 28.544 0.001
RESID 142 (E): H 8.097 8.097 8.785 -0.688
RESID 143 (E): N 120.068 120.068 117.953 2.115
RESID 143 (E): HA 3.990 3.990 4.216 -0.226
RESID 143 (E): C 179.060 179.060 178.839 0.221
RESID 143 (E): CA 58.574 58.574 58.756 -0.182
RESID 143 (E): CB 29.182 29.182 29.596 -0.415
RESID 143 (E): H 8.667 8.667 8.338 0.329
RESID 144 (F): N 123.392 123.392 122.098 1.294
RESID 144 (F): HA 3.967 3.967 4.326 -0.359
RESID 144 (F): C 176.982 176.982 177.609 -0.627
RESID 144 (F): CA 61.446 61.446 61.100 0.346
RESID 144 (F): CB 39.695 39.695 39.472 0.223
RESID 144 (F): H 8.731 8.731 8.622 0.109
RESID 145 (V): N 119.201 119.201 118.214 0.987
RESID 145 (V): HA 3.193 3.193 3.275 -0.082
RESID 145 (V): C 179.228 179.228 177.343 1.885
RESID 145 (V): CA 66.662 66.662 65.852 0.810
RESID 145 (V): CB 31.284 31.284 31.108 0.176
RESID 145 (V): H 8.671 8.671 7.437 1.234
RESID 146 (Q): N 119.252 119.252 119.379 -0.127
RESID 146 (Q): HA 3.916 3.916 3.889 0.027
RESID 146 (Q): C 177.825 177.825 178.012 -0.187
RESID 146 (Q): CA 58.567 58.567 59.335 -0.768
RESID 146 (Q): CB 27.820 27.820 28.430 -0.610
RESID 146 (Q): H 7.767 7.767 7.885 -0.118
RESID 147 (R): N 118.529 118.529 118.780 -0.251
RESID 147 (R): HA 4.172 4.172 4.047 0.125
RESID 147 (R): C 178.112 178.112 177.813 0.299
RESID 147 (R): CA 57.509 57.509 57.745 -0.236
RESID 147 (R): CB 30.114 30.114 29.442 0.672
RESID 147 (R): H 7.628 7.628 7.515 0.113
RESID 148 (M): N 115.755 115.755 116.100 -0.345
RESID 148 (M): HA 4.304 4.304 4.183 0.121
RESID 148 (M): C 177.628 177.628 177.777 -0.149
RESID 148 (M): CA 55.489 55.489 57.397 -1.908
RESID 148 (M): CB 31.773 31.773 32.277 -0.504
RESID 148 (M): H 8.003 8.003 7.444 0.559
RESID 149 (T): N 110.062 110.062 112.968 -2.906
RESID 149 (T): HA 4.349 4.349 4.171 0.178
RESID 149 (T): C 174.149 174.149 175.903 -1.754
RESID 149 (T): CA 61.775 61.775 65.052 -3.277
RESID 149 (T): CB 69.780 69.780 69.174 0.606
RESID 149 (T): H 7.682 7.682 7.791 -0.109
RESID 150 (A): N 126.503 126.503 125.820 0.683
RESID 150 (A): HA 4.330 4.330 4.311 0.019
RESID 150 (A): CA 52.535 52.535 51.252 1.283
RESID 150 (A): CB 18.734 18.734 17.559 1.175
RESID 150 (A): H 7.651 7.651 7.645 0.006
N HA C CA CB H
RESID 3 (M): 1.497 -0.154 0.896 -0.173 -1.048 0.078
RESID 4 (A): -1.382 0.056 -0.187 -1.000 0.394 0.208
RESID 5 (D): 2.020 0.103 -0.183 0.065 -0.172 -0.138
RESID 6 (Q): -1.240 0.012 0.724 0.158 1.505 -0.472
RESID 7 (L): -0.938 0.214 0.154 -0.561 0.866 0.294
RESID 8 (T): 0.930 -0.020 0.425 -0.345 0.026 0.852
RESID 9 (E): -0.639 -0.120 0.820 0.835 -0.629 0.128
RESID 10 (E): 0.158 -0.015 0.067 0.363 -0.124 -0.038
RESID 11 (Q): 2.937 -0.470 -0.316 1.336 0.161 0.254
RESID 12 (I): -0.900 -0.003 0.017 0.968 0.117 0.433
RESID 13 (A): -1.334 0.134 1.421 -0.522 -0.688 0.204
RESID 14 (E): 1.076 -0.127 1.291 0.380 -0.777 -0.011
RESID 15 (F): -0.046 0.504 0.897 -2.124 -1.625 -0.230
RESID 16 (K): 4.393 -0.151 0.461 0.446 -0.052 0.924
RESID 17 (E): -0.869 -0.006 0.553 -0.051 -0.532 0.060
RESID 18 (A): 0.389 0.114 -0.706 -0.211 -0.749 -0.175
RESID 19 (F): 0.340 -0.574 0.037 0.766 0.068 0.541
RESID 20 (S): -1.731 0.028 -0.727 -0.102 -0.535 -0.233
RESID 21 (L): 3.758 -0.251 0.371 0.512 -0.240 0.115
RESID 22 (F): -2.351 0.055 -0.093 -2.291 1.478 -0.204
RESID 23 (D): -1.676 -0.369 0.846 -0.798 -0.456 -0.004
RESID 24 (K): 4.121 0.088 0.267 -0.769 -0.068 -0.058
RESID 25 (D): -1.580 0.172 0.130 -1.527 -0.645 -0.136
RESID 26 (G): 0.253 ----- 0.279 1.237 ----- -0.022
RESID 27 (D): 1.375 -0.225 0.030 -0.296 -2.068 -0.159
RESID 28 (G): 2.804 ----- 0.317 -0.140 ----- 2.413
RESID 29 (T): 2.698 0.004 -0.845 -0.042 0.246 0.121
RESID 30 (I): 0.143 0.241 -0.937 -0.463 1.801 0.906
RESID 31 (T): -1.913 0.263 0.495 -2.067 2.001 -0.173
RESID 32 (T): 0.794 -0.490 0.734 1.086 -1.251 0.464
RESID 33 (K): -2.145 0.207 1.547 -0.857 0.070 -0.785
RESID 34 (E): 2.131 0.055 0.187 -0.139 0.003 0.058
RESID 35 (L): -0.067 -0.042 0.586 0.159 0.527 1.056
RESID 36 (G): 23.411 ----- -0.951 0.430 ----- 0.367
RESID 37 (T): -0.082 -0.146 0.877 -0.340 -0.296 0.061
RESID 38 (V): -0.032 -0.200 1.566 0.046 0.042 0.067
RESID 39 (M): 1.488 -0.073 0.583 1.931 0.295 0.419
RESID 40 (R): -1.181 0.395 2.055 -0.567 -1.156 0.753
RESID 41 (S): 2.642 0.151 -0.582 0.156 -0.372 0.420
RESID 42 (L): 0.482 0.090 0.353 -0.045 1.118 -0.043
RESID 43 (G): -1.001 ----- 0.296 0.100 ----- 0.210
RESID 44 (Q): -0.849 0.018 -0.506 -0.439 -0.595 0.052
RESID 45 (N): -2.934 0.144 ----- 0.715 -0.261 0.121
RESID 46 (P): ----- -0.062 1.032 -0.062 -1.406 -----
RESID 47 (T): -0.886 -0.088 -0.844 0.001 0.085 0.630
RESID 48 (E): -3.624 0.132 0.609 -0.300 -0.581 -0.190
RESID 49 (A): -0.740 -0.023 0.798 -0.030 -0.124 0.047
RESID 50 (E): -1.253 -0.054 1.179 -0.113 -0.413 0.038
RESID 51 (L): 1.512 -0.052 -1.054 0.899 1.622 0.454
RESID 52 (Q): -0.945 -0.174 0.501 -0.638 -0.178 0.483
RESID 53 (D): -0.297 -0.045 0.037 0.115 -0.697 0.403
RESID 54 (M): 0.526 -0.118 -0.097 -0.122 0.236 0.330
RESID 55 (I): -2.808 -0.146 0.139 -0.565 -0.887 -0.035
RESID 56 (N): -0.420 -0.076 0.102 -0.110 -0.264 0.511
RESID 57 (E): -1.687 -0.047 -0.331 -0.320 -0.036 -0.123
RESID 58 (V): -4.136 0.402 0.272 -2.223 0.325 -0.033
RESID 59 (D): 1.681 -0.104 0.603 -1.015 -2.365 -0.145
RESID 60 (A): -21.146 0.046 0.142 0.180 -0.737 0.020
RESID 61 (D): -2.976 0.073 0.116 -1.374 -1.365 0.070
RESID 62 (G): -0.903 ----- -0.464 1.135 ----- -0.761
RESID 63 (N): -0.346 -0.036 0.235 -0.525 -1.865 -0.570
RESID 64 (G): 3.217 ----- -0.333 0.005 ----- 2.413
RESID 65 (T): -5.428 0.087 -0.363 -2.197 -0.915 -0.361
RESID 66 (I): -2.282 0.719 0.034 -1.374 1.705 0.259
RESID 67 (D): -0.479 0.524 -0.442 -3.494 0.060 0.215
RESID 68 (F): -4.576 0.167 ----- 0.759 -1.344 -0.154
RESID 69 (P): ----- -0.086 1.693 0.963 -0.597 -----
RESID 70 (E): -0.187 -0.088 0.068 0.419 -0.374 0.299
RESID 71 (F): 1.153 -0.229 0.562 -0.212 0.504 0.958
RESID 72 (L): -0.351 -0.334 -0.070 -0.968 0.092 0.873
RESID 73 (T): 1.779 -0.051 -0.290 0.400 -0.509 0.061
RESID 74 (M): -0.140 -0.308 -0.158 0.376 0.673 0.124
RESID 75 (M): -0.189 -0.034 0.600 -1.935 0.074 0.065
RESID 76 (A): -0.031 0.081 0.270 -0.140 -0.332 0.689
RESID 77 (R): -2.242 0.003 -0.420 -0.188 0.030 -0.175
RESID 78 (K): -0.658 -0.025 -0.554 -1.449 -0.318 0.036
RESID 79 (M): 2.325 -0.003 0.086 -0.586 0.131 0.482
RESID 80 (K): 3.397 -0.091 0.480 -0.119 0.581 0.406
RESID 81 (D): 3.079 -0.227 0.413 0.466 -2.163 0.695
RESID 82 (T): -5.085 0.525 -0.804 -3.358 1.641 -0.458
RESID 83 (D): 0.257 0.310 -1.337 -2.035 0.174 0.235
RESID 84 (S): 3.185 0.361 -0.820 -2.410 0.666 -0.247
RESID 85 (E): 2.135 0.195 -0.430 -0.308 0.495 0.696
RESID 86 (E): 0.207 0.049 0.394 0.695 0.105 0.479
RESID 87 (E): -0.741 0.042 1.021 0.140 -0.497 0.224
RESID 88 (L): 1.878 0.165 0.306 -0.476 -0.175 0.653
RESID 89 (R): 1.694 0.053 0.724 -0.429 -0.243 0.951
RESID 90 (E): -0.643 0.074 -0.393 -0.610 -0.809 0.261
RESID 91 (A): -0.373 0.104 0.487 -0.445 -0.831 -0.000
RESID 92 (F): 1.046 -0.620 -0.617 -0.328 -0.232 -0.017
RESID 93 (R): -1.378 -0.122 -0.022 -0.136 -0.168 0.517
RESID 94 (V): -3.788 -0.149 -0.122 -0.349 0.237 -0.446
RESID 95 (E): 2.729 -0.084 0.625 0.643 -0.984 -0.808
RESID 96 (D): -0.858 -0.503 1.209 -0.943 -2.078 0.370
RESID 97 (K): 1.062 -0.114 0.327 0.269 -0.117 -0.973
RESID 98 (D): -1.091 0.073 0.293 -1.629 -0.985 0.190
RESID 99 (G): 0.634 ----- -0.069 1.107 ----- -0.205
RESID 100 (N): 0.938 -0.160 -0.874 -0.488 -1.506 -0.155
RESID 101 (G): 5.323 ----- -0.651 -0.416 ----- 1.597
RESID 102 (Y): -2.460 -0.144 -0.520 -0.533 2.525 -0.454
RESID 103 (I): 3.091 0.253 -0.321 0.136 0.298 1.944
RESID 104 (S): 1.975 -0.609 -0.088 0.739 0.427 0.837
RESID 105 (A): -4.666 -0.193 0.388 0.360 -0.901 0.170
RESID 106 (A): -2.299 0.106 2.332 -0.026 -0.003 0.048
RESID 107 (E): -0.112 -0.125 0.576 0.594 -0.749 0.075
RESID 108 (L): 2.836 0.055 -0.650 -0.422 -0.161 0.381
RESID 109 (R): -0.319 -0.129 0.521 0.021 -0.275 0.866
RESID 110 (I): 1.252 -0.239 0.468 1.378 0.046 0.002
RESID 111 (V): 1.181 0.040 1.371 -0.403 -0.547 0.001
RESID 112 (M): -0.557 -0.023 0.516 0.750 -0.669 0.489
RESID 113 (T): 2.789 0.134 1.751 -0.090 -0.044 0.590
RESID 114 (N): 4.168 -0.058 -0.070 0.460 -0.830 0.721
RESID 115 (R): -0.186 0.122 -0.860 -0.532 -0.142 -0.089
RESID 116 (G): 0.848 ----- -0.460 -0.346 ----- 0.058
RESID 117 (E): 0.468 0.023 0.033 0.770 0.506 -0.086
RESID 118 (K): 3.222 0.260 -0.624 -1.619 -0.701 0.657
RESID 119 (L): -1.614 0.005 1.215 0.820 1.218 0.027
RESID 120 (T): 4.627 0.222 0.390 -0.645 0.925 1.289
RESID 121 (D): 0.399 -0.096 0.889 0.572 -1.688 0.167
RESID 122 (E): 0.453 -0.029 0.700 0.869 -0.898 0.833
RESID 123 (E): 1.751 -0.106 0.674 0.400 0.748 -0.321
RESID 124 (V): 7.067 -0.217 -0.161 1.110 -0.311 0.382
RESID 125 (D): -0.775 -0.057 1.179 0.042 -1.001 0.245
RESID 126 (E): -0.420 -0.079 -0.923 -0.025 -0.241 0.207
RESID 127 (M): 1.972 -0.113 0.945 1.627 0.398 0.230
RESID 128 (I): 0.700 -0.200 -0.246 -0.870 -1.556 0.737
RESID 129 (R): 1.511 -0.379 0.140 1.081 -0.154 0.348
RESID 130 (E): -2.773 -0.063 -0.171 -0.909 0.384 0.071
RESID 131 (T): 1.366 -0.142 0.536 1.114 -0.335 -0.037
RESID 132 (D): 0.813 -0.360 0.228 1.120 -2.243 0.138
RESID 133 (I): 1.713 -0.093 0.877 -0.492 0.031 -0.076
RESID 134 (D): -1.504 0.044 1.083 -0.422 0.137 0.022
RESID 135 (G): -0.327 ----- -0.292 0.794 ----- -0.284
RESID 136 (D): 1.306 -0.020 0.158 -0.089 -0.650 0.268
RESID 137 (G): 4.559 ----- -0.718 0.079 ----- 2.071
RESID 138 (Q): -2.803 -0.335 -0.058 -1.548 -1.340 -0.173
RESID 139 (V): 1.329 0.533 0.158 0.647 0.268 0.869
RESID 140 (N): 2.958 -0.057 -1.413 -1.121 -2.802 1.069
RESID 141 (Y): -2.830 -0.663 -1.164 0.062 -0.975 -0.467
RESID 142 (E): -0.664 -0.229 2.268 0.599 0.001 -0.688
RESID 143 (E): 2.115 -0.226 0.221 -0.182 -0.415 0.329
RESID 144 (F): 1.294 -0.359 -0.627 0.346 0.223 0.109
RESID 145 (V): 0.987 -0.082 1.885 0.810 0.176 1.234
RESID 146 (Q): -0.127 0.027 -0.187 -0.768 -0.610 -0.118
RESID 147 (R): -0.251 0.125 0.299 -0.236 0.672 0.113
RESID 148 (M): -0.345 0.121 -0.149 -1.908 -0.504 0.559
RESID 149 (T): -2.906 0.178 -1.754 -3.277 0.606 -0.109
RESID 150 (A): 0.683 0.019 ----- 1.283 1.175 0.006
DATA CS_STAT_INFO N RMS: 3.378 ppm Count: 146 Average Difference: -0.230 +/- 3.381 ppm
DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 160 Average Difference: -0.006 +/- 0.246 ppm
DATA CS_STAT_INFO C RMS: 0.765 ppm Count: 146 Average Difference: -0.196 +/- 0.742 ppm
DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 149 Average Difference: 0.189 +/- 0.968 ppm
DATA CS_STAT_INFO CB RMS: 0.919 ppm Count: 138 Average Difference: 0.207 +/- 0.899 ppm
DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 147 Average Difference: -0.237 +/- 0.543 ppm
############################################################################
For conformer 19:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.421 4.421 4.302 0.119
RESID 2 (L): C 177.129 177.129 177.446 -0.317
RESID 2 (L): CA 55.122 55.122 55.008 0.114
RESID 2 (L): CB 42.453 42.453 42.254 0.199
RESID 2 (L): H 8.641 8.641 8.421 0.220
RESID 3 (M): N 120.143 120.143 115.099 5.044
RESID 3 (M): HA 4.451 4.451 3.934 0.517
RESID 3 (M): C 176.835 176.835 177.728 -0.893
RESID 3 (M): CA 55.160 55.160 57.460 -2.300
RESID 3 (M): CB 32.584 32.584 30.495 2.089
RESID 3 (M): H 8.396 8.396 8.116 0.280
RESID 4 (A): N 123.344 123.344 122.323 1.021
RESID 4 (A): HA 4.060 4.060 4.068 -0.008
RESID 4 (A): C 177.922 177.922 177.402 0.520
RESID 4 (A): CA 53.550 53.550 54.113 -0.563
RESID 4 (A): CB 18.556 18.556 18.535 0.021
RESID 4 (A): H 8.396 8.396 8.078 0.318
RESID 5 (D): N 116.052 116.052 115.524 0.528
RESID 5 (D): HA 4.509 4.509 4.537 -0.028
RESID 5 (D): C 176.366 176.366 177.994 -1.628
RESID 5 (D): CA 54.623 54.623 55.552 -0.929
RESID 5 (D): CB 40.263 40.263 41.242 -0.979
RESID 5 (D): H 8.114 8.114 7.446 0.668
RESID 6 (Q): N 117.717 117.717 118.224 -0.507
RESID 6 (Q): HA 4.377 4.377 4.220 0.157
RESID 6 (Q): C 175.842 175.842 176.775 -0.933
RESID 6 (Q): CA 55.311 55.311 56.806 -1.495
RESID 6 (Q): CB 29.590 29.590 29.181 0.409
RESID 6 (Q): H 7.935 7.935 7.832 0.103
RESID 7 (L): N 121.086 121.086 116.787 4.299
RESID 7 (L): HA 4.676 4.676 4.914 -0.238
RESID 7 (L): C 177.496 177.496 176.310 1.186
RESID 7 (L): CA 54.065 54.065 53.737 0.328
RESID 7 (L): CB 43.268 43.268 42.606 0.662
RESID 7 (L): H 7.713 7.713 7.528 0.185
RESID 8 (T): N 112.688 112.688 111.908 0.780
RESID 8 (T): HA 4.475 4.475 4.628 -0.153
RESID 8 (T): C 175.511 175.511 175.408 0.103
RESID 8 (T): CA 60.256 60.256 59.086 1.170
RESID 8 (T): CB 71.019 71.019 70.669 0.350
RESID 8 (T): H 8.800 8.800 8.044 0.756
RESID 9 (E): N 120.380 120.380 121.072 -0.692
RESID 9 (E): HA 3.980 3.980 4.130 -0.150
RESID 9 (E): C 179.492 179.492 178.511 0.981
RESID 9 (E): CA 59.926 59.926 59.448 0.478
RESID 9 (E): CB 28.925 28.925 29.610 -0.685
RESID 9 (E): H 9.040 9.040 8.833 0.207
RESID 10 (E): N 119.361 119.361 118.946 0.415
RESID 10 (E): HA 4.074 4.074 4.161 -0.087
RESID 10 (E): C 179.185 179.185 179.243 -0.058
RESID 10 (E): CA 59.767 59.767 59.357 0.410
RESID 10 (E): CB 28.796 28.796 28.885 -0.089
RESID 10 (E): H 8.729 8.729 8.760 -0.031
RESID 11 (Q): N 120.302 120.302 118.828 1.474
RESID 11 (Q): HA 3.868 3.868 4.537 -0.669
RESID 11 (Q): C 178.318 178.318 178.978 -0.660
RESID 11 (Q): CA 58.384 58.384 58.322 0.062
RESID 11 (Q): CB 28.885 28.885 28.925 -0.040
RESID 11 (Q): H 7.747 7.747 7.725 0.022
RESID 12 (I): N 119.533 119.533 120.591 -1.058
RESID 12 (I): HA 3.718 3.718 3.948 -0.230
RESID 12 (I): C 177.731 177.731 177.770 -0.039
RESID 12 (I): CA 65.959 65.959 65.101 0.858
RESID 12 (I): CB 37.511 37.511 37.750 -0.239
RESID 12 (I): H 8.456 8.456 8.236 0.220
RESID 13 (A): N 121.161 121.161 123.153 -1.992
RESID 13 (A): HA 4.139 4.139 4.049 0.090
RESID 13 (A): C 181.019 181.019 179.136 1.883
RESID 13 (A): CA 55.123 55.123 55.602 -0.479
RESID 13 (A): CB 17.504 17.504 18.185 -0.681
RESID 13 (A): H 8.018 8.018 7.971 0.047
RESID 14 (E): N 119.619 119.619 118.740 0.879
RESID 14 (E): HA 4.164 4.164 4.039 0.125
RESID 14 (E): C 180.534 180.534 179.195 1.339
RESID 14 (E): CA 59.124 59.124 58.806 0.318
RESID 14 (E): CB 28.853 28.853 29.162 -0.309
RESID 14 (E): H 7.792 7.792 7.840 -0.048
RESID 15 (F): N 120.089 120.089 120.898 -0.809
RESID 15 (F): HA 5.064 5.064 4.509 0.555
RESID 15 (F): C 178.700 178.700 177.819 0.881
RESID 15 (F): CA 58.857 58.857 61.552 -2.695
RESID 15 (F): CB 37.476 37.476 39.396 -1.920
RESID 15 (F): H 8.587 8.587 8.361 0.226
RESID 16 (K): N 123.715 123.715 120.130 3.585
RESID 16 (K): HA 4.045 4.045 4.414 -0.369
RESID 16 (K): C 179.327 179.327 179.171 0.156
RESID 16 (K): CA 59.870 59.870 59.730 0.140
RESID 16 (K): CB 31.573 31.573 32.104 -0.531
RESID 16 (K): H 9.256 9.256 8.567 0.689
RESID 17 (E): N 120.262 120.262 120.427 -0.165
RESID 17 (E): HA 4.156 4.156 4.150 0.006
RESID 17 (E): C 179.456 179.456 178.861 0.595
RESID 17 (E): CA 59.007 59.007 59.242 -0.235
RESID 17 (E): CB 28.809 28.809 29.201 -0.392
RESID 17 (E): H 7.774 7.774 8.130 -0.356
RESID 18 (A): N 122.590 122.590 122.436 0.154
RESID 18 (A): HA 4.315 4.315 4.293 0.022
RESID 18 (A): C 179.060 179.060 180.218 -1.158
RESID 18 (A): CA 54.829 54.829 55.051 -0.222
RESID 18 (A): CB 17.798 17.798 18.504 -0.706
RESID 18 (A): H 8.001 8.001 7.934 0.067
RESID 19 (F): N 119.363 119.363 119.292 0.071
RESID 19 (F): HA 3.234 3.234 3.902 -0.668
RESID 19 (F): C 177.290 177.290 177.286 0.004
RESID 19 (F): CA 61.757 61.757 58.197 3.561
RESID 19 (F): CB 39.138 39.138 38.328 0.810
RESID 19 (F): H 8.859 8.859 8.536 0.323
RESID 20 (S): N 112.556 112.556 115.842 -3.286
RESID 20 (S): HA 4.142 4.142 4.130 0.012
RESID 20 (S): C 174.955 174.955 176.293 -1.338
RESID 20 (S): CA 61.007 61.007 61.640 -0.633
RESID 20 (S): CB 62.960 62.960 63.354 -0.394
RESID 20 (S): H 7.934 7.934 7.897 0.037
RESID 21 (L): N 120.816 120.816 121.489 -0.673
RESID 21 (L): HA 4.016 4.016 4.100 -0.084
RESID 21 (L): C 178.010 178.010 178.226 -0.216
RESID 21 (L): CA 56.795 56.795 57.444 -0.649
RESID 21 (L): CB 41.132 41.132 42.208 -1.076
RESID 21 (L): H 7.434 7.434 7.813 -0.379
RESID 22 (F): N 115.049 115.049 116.583 -1.534
RESID 22 (F): HA 4.244 4.244 4.370 -0.126
RESID 22 (F): C 176.762 176.762 176.290 0.472
RESID 22 (F): CA 59.020 59.020 60.290 -1.270
RESID 22 (F): CB 40.730 40.730 40.223 0.507
RESID 22 (F): H 7.326 7.326 7.802 -0.476
RESID 23 (D): N 117.496 117.496 119.257 -1.761
RESID 23 (D): HA 4.551 4.551 4.985 -0.434
RESID 23 (D): C 177.167 177.167 176.665 0.502
RESID 23 (D): CA 52.041 52.041 53.560 -1.519
RESID 23 (D): CB 38.598 38.598 40.514 -1.916
RESID 23 (D): H 7.851 7.851 8.295 -0.444
RESID 24 (K): N 124.470 124.470 124.762 -0.292
RESID 24 (K): HA 3.984 3.984 4.008 -0.024
RESID 24 (K): C 178.127 178.127 177.994 0.133
RESID 24 (K): CA 58.158 58.158 58.367 -0.209
RESID 24 (K): CB 32.383 32.383 32.202 0.181
RESID 24 (K): H 7.687 7.687 8.044 -0.357
RESID 25 (D): N 113.822 113.822 114.581 -0.759
RESID 25 (D): HA 4.606 4.606 4.497 0.109
RESID 25 (D): C 177.687 177.687 177.408 0.279
RESID 25 (D): CA 52.459 52.459 54.065 -1.606
RESID 25 (D): CB 39.191 39.191 40.218 -1.027
RESID 25 (D): H 8.067 8.067 8.047 0.020
RESID 26 (G): N 109.208 109.208 108.531 0.677
RESID 26 (G): C 175.132 175.132 175.292 -0.160
RESID 26 (G): CA 46.874 46.874 46.041 0.833
RESID 26 (G): H 7.698 7.698 7.645 0.053
RESID 27 (D): N 120.603 120.603 120.281 0.322
RESID 27 (D): HA 4.523 4.523 4.533 -0.010
RESID 27 (D): C 177.452 177.452 177.766 -0.314
RESID 27 (D): CA 53.493 53.493 53.581 -0.088
RESID 27 (D): CB 40.248 40.248 41.142 -0.894
RESID 27 (D): H 8.397 8.397 8.443 -0.046
RESID 28 (G): N 113.187 113.187 109.044 4.143
RESID 28 (G): C 173.679 173.679 173.415 0.264
RESID 28 (G): CA 45.181 45.181 44.946 0.235
RESID 28 (G): H 10.648 10.648 8.390 2.258
RESID 29 (T): N 112.865 112.865 110.714 2.151
RESID 29 (T): HA 5.310 5.310 5.272 0.038
RESID 29 (T): C 172.872 172.872 173.378 -0.506
RESID 29 (T): CA 59.764 59.764 61.003 -1.239
RESID 29 (T): CB 72.319 72.319 71.654 0.665
RESID 29 (T): H 8.144 8.144 8.413 -0.269
RESID 30 (I): N 127.035 127.035 127.793 -0.758
RESID 30 (I): HA 4.980 4.980 4.734 0.246
RESID 30 (I): C 176.072 176.072 176.430 -0.358
RESID 30 (I): CA 60.144 60.144 60.670 -0.526
RESID 30 (I): CB 39.302 39.302 38.266 1.036
RESID 30 (I): H 9.821 9.821 9.044 0.777
RESID 31 (T): N 116.509 116.509 119.772 -3.263
RESID 31 (T): HA 4.800 4.800 4.663 0.137
RESID 31 (T): C 176.542 176.542 176.680 -0.138
RESID 31 (T): CA 59.396 59.396 60.779 -1.383
RESID 31 (T): CB 72.162 72.162 70.333 1.829
RESID 31 (T): H 8.469 8.469 8.795 -0.326
RESID 32 (T): N 112.790 112.790 114.007 -1.217
RESID 32 (T): HA 3.803 3.803 3.878 -0.075
RESID 32 (T): C 177.188 177.188 176.566 0.622
RESID 32 (T): CA 66.253 66.253 66.698 -0.445
RESID 32 (T): CB 67.459 67.459 68.326 -0.867
RESID 32 (T): H 9.128 9.128 8.963 0.165
RESID 33 (K): N 120.844 120.844 122.735 -1.891
RESID 33 (K): HA 4.148 4.148 4.018 0.130
RESID 33 (K): C 179.880 179.880 178.671 1.209
RESID 33 (K): CA 58.939 58.939 59.609 -0.670
RESID 33 (K): CB 32.235 32.235 32.070 0.165
RESID 33 (K): H 7.695 7.695 8.361 -0.666
RESID 34 (E): N 121.463 121.463 119.253 2.210
RESID 34 (E): HA 4.068 4.068 4.102 -0.034
RESID 34 (E): C 179.140 179.140 179.195 -0.055
RESID 34 (E): CA 59.139 59.139 59.222 -0.083
RESID 34 (E): CB 29.545 29.545 29.769 -0.224
RESID 34 (E): H 7.687 7.687 7.627 0.060
RESID 35 (L): N 120.583 120.583 120.603 -0.020
RESID 35 (L): HA 4.123 4.123 4.372 -0.249
RESID 35 (L): C 178.934 178.934 178.856 0.078
RESID 35 (L): CA 57.827 57.827 57.761 0.066
RESID 35 (L): CB 42.380 42.380 41.751 0.629
RESID 35 (L): H 8.745 8.745 8.516 0.229
RESID 36 (G): N 128.127 128.127 105.621 22.506
RESID 36 (G): C 175.177 175.177 175.815 -0.638
RESID 36 (G): CA 48.003 48.003 47.295 0.708
RESID 36 (G): H 8.670 8.670 7.962 0.708
RESID 37 (T): N 117.925 117.925 119.618 -1.693
RESID 37 (T): HA 3.938 3.938 3.955 -0.017
RESID 37 (T): C 177.137 177.137 176.767 0.370
RESID 37 (T): CA 66.648 66.648 67.262 -0.614
RESID 37 (T): CB 68.383 68.383 68.848 -0.465
RESID 37 (T): H 7.930 7.930 7.798 0.132
RESID 38 (V): N 122.046 122.046 121.944 0.102
RESID 38 (V): HA 3.523 3.523 3.597 -0.074
RESID 38 (V): C 179.243 179.243 177.682 1.561
RESID 38 (V): CA 65.962 65.962 65.669 0.293
RESID 38 (V): CB 31.070 31.070 31.231 -0.161
RESID 38 (V): H 7.643 7.643 8.045 -0.402
RESID 39 (M): N 118.442 118.442 116.763 1.679
RESID 39 (M): HA 4.133 4.133 4.246 -0.113
RESID 39 (M): C 179.125 179.125 178.346 0.779
RESID 39 (M): CA 58.886 58.886 56.112 2.774
RESID 39 (M): CB 31.211 31.211 31.220 -0.009
RESID 39 (M): H 8.497 8.497 7.272 1.225
RESID 40 (R): N 118.929 118.929 118.448 0.481
RESID 40 (R): HA 4.833 4.833 4.481 0.352
RESID 40 (R): C 181.224 181.224 178.608 2.616
RESID 40 (R): CA 58.886 58.886 57.270 1.616
RESID 40 (R): CB 28.835 28.835 29.398 -0.563
RESID 40 (R): H 8.536 8.536 8.009 0.527
RESID 41 (S): N 118.832 118.832 115.738 3.094
RESID 41 (S): HA 4.425 4.425 4.388 0.037
RESID 41 (S): C 174.839 174.839 176.054 -1.215
RESID 41 (S): CA 61.249 61.249 60.915 0.334
RESID 41 (S): CB 62.464 62.464 63.260 -0.796
RESID 41 (S): H 7.925 7.925 7.708 0.217
RESID 42 (L): N 120.676 120.676 122.266 -1.590
RESID 42 (L): HA 4.517 4.517 4.296 0.221
RESID 42 (L): C 177.540 177.540 177.208 0.332
RESID 42 (L): CA 54.232 54.232 54.089 0.143
RESID 42 (L): CB 41.670 41.670 40.107 1.563
RESID 42 (L): H 7.395 7.395 7.796 -0.401
RESID 43 (G): N 106.840 106.840 107.229 -0.389
RESID 43 (G): C 174.384 174.384 174.218 0.166
RESID 43 (G): CA 45.308 45.308 45.282 0.025
RESID 43 (G): H 7.885 7.885 7.624 0.261
RESID 44 (Q): N 118.414 118.414 119.611 -1.197
RESID 44 (Q): HA 4.502 4.502 4.233 0.269
RESID 44 (Q): C 174.134 174.134 175.138 -1.004
RESID 44 (Q): CA 54.184 54.184 55.578 -1.394
RESID 44 (Q): CB 30.274 30.274 30.016 0.258
RESID 44 (Q): H 7.805 7.805 7.648 0.157
RESID 45 (N): N 116.265 116.265 121.984 -5.719
RESID 45 (N): HA 5.201 5.201 5.055 0.146
RESID 45 (N): CA 50.957 50.957 51.540 -0.583
RESID 45 (N): CB 38.909 38.909 38.767 0.142
RESID 45 (N): H 8.733 8.733 8.648 0.085
RESID 46 (P): HA 4.787 4.787 4.621 0.166
RESID 46 (P): C 177.745 177.745 176.013 1.732
RESID 46 (P): CA 62.105 62.105 62.604 -0.499
RESID 46 (P): CB 31.703 31.703 32.421 -0.718
RESID 47 (T): N 112.958 112.958 114.329 -1.371
RESID 47 (T): HA 4.451 4.451 4.461 -0.010
RESID 47 (T): C 175.159 175.159 175.700 -0.541
RESID 47 (T): CA 60.078 60.078 59.635 0.443
RESID 47 (T): CB 71.001 71.001 70.875 0.126
RESID 47 (T): H 8.767 8.767 8.206 0.561
RESID 48 (E): N 120.607 120.607 127.744 -7.137
RESID 48 (E): HA 4.006 4.006 3.941 0.065
RESID 48 (E): C 178.949 178.949 177.688 1.261
RESID 48 (E): CA 59.741 59.741 59.498 0.243
RESID 48 (E): CB 28.692 28.692 29.504 -0.812
RESID 48 (E): H 8.824 8.824 9.046 -0.222
RESID 49 (A): N 120.678 120.678 121.694 -1.016
RESID 49 (A): HA 4.119 4.119 4.035 0.084
RESID 49 (A): C 180.226 180.226 179.574 0.652
RESID 49 (A): CA 54.716 54.716 55.033 -0.317
RESID 49 (A): CB 17.873 17.873 18.158 -0.285
RESID 49 (A): H 8.279 8.279 7.573 0.706
RESID 50 (E): N 118.703 118.703 119.813 -1.110
RESID 50 (E): HA 4.052 4.052 4.201 -0.149
RESID 50 (E): C 180.182 180.182 179.014 1.168
RESID 50 (E): CA 58.857 58.857 58.875 -0.018
RESID 50 (E): CB 29.368 29.368 29.343 0.025
RESID 50 (E): H 7.712 7.712 7.761 -0.049
RESID 51 (L): N 120.420 120.420 118.397 2.023
RESID 51 (L): HA 4.094 4.094 4.181 -0.087
RESID 51 (L): C 178.494 178.494 179.147 -0.653
RESID 51 (L): CA 57.679 57.679 56.884 0.795
RESID 51 (L): CB 42.056 42.056 40.329 1.727
RESID 51 (L): H 8.192 8.192 7.518 0.674
RESID 52 (Q): N 118.200 118.200 120.445 -2.245
RESID 52 (Q): HA 3.838 3.838 3.996 -0.158
RESID 52 (Q): C 178.518 178.518 178.158 0.360
RESID 52 (Q): CA 58.197 58.197 59.559 -1.362
RESID 52 (Q): CB 27.904 27.904 28.426 -0.522
RESID 52 (Q): H 8.212 8.212 8.063 0.149
RESID 53 (D): N 119.922 119.922 118.851 1.071
RESID 53 (D): HA 4.430 4.430 4.470 -0.040
RESID 53 (D): C 178.635 178.635 178.548 0.087
RESID 53 (D): CA 57.262 57.262 56.875 0.387
RESID 53 (D): CB 39.962 39.962 40.273 -0.311
RESID 53 (D): H 8.108 8.108 7.842 0.266
RESID 54 (M): N 119.290 119.290 118.702 0.588
RESID 54 (M): HA 4.044 4.044 4.151 -0.107
RESID 54 (M): C 178.876 178.876 178.610 0.266
RESID 54 (M): CA 59.108 59.108 58.809 0.299
RESID 54 (M): CB 32.930 32.930 32.488 0.442
RESID 54 (M): H 7.865 7.865 7.445 0.420
RESID 55 (I): N 118.056 118.056 121.183 -3.127
RESID 55 (I): HA 3.515 3.515 3.546 -0.031
RESID 55 (I): C 177.760 177.760 177.348 0.412
RESID 55 (I): CA 64.480 64.480 65.242 -0.762
RESID 55 (I): CB 36.980 36.980 37.851 -0.871
RESID 55 (I): H 7.710 7.710 7.989 -0.279
RESID 56 (N): N 117.688 117.688 116.367 1.321
RESID 56 (N): HA 4.392 4.392 4.421 -0.029
RESID 56 (N): C 177.393 177.393 176.668 0.725
RESID 56 (N): CA 55.586 55.586 55.680 -0.094
RESID 56 (N): CB 37.655 37.655 38.138 -0.483
RESID 56 (N): H 8.606 8.606 7.840 0.766
RESID 57 (E): N 116.316 116.316 117.841 -1.525
RESID 57 (E): HA 4.043 4.043 4.227 -0.184
RESID 57 (E): C 177.569 177.569 177.923 -0.354
RESID 57 (E): CA 58.632 58.632 57.952 0.680
RESID 57 (E): CB 30.099 30.099 30.045 0.054
RESID 57 (E): H 7.580 7.580 8.140 -0.560
RESID 58 (V): N 108.390 108.390 112.313 -3.923
RESID 58 (V): HA 4.482 4.482 4.159 0.323
RESID 58 (V): C 175.749 175.749 176.117 -0.368
RESID 58 (V): CA 60.417 60.417 61.910 -1.493
RESID 58 (V): CB 32.366 32.366 32.245 0.122
RESID 58 (V): H 7.219 7.219 7.469 -0.250
RESID 59 (D): N 121.728 121.728 121.548 0.180
RESID 59 (D): HA 4.642 4.642 4.851 -0.209
RESID 59 (D): C 176.219 176.219 175.756 0.463
RESID 59 (D): CA 53.468 53.468 54.072 -0.604
RESID 59 (D): CB 39.865 39.865 41.677 -1.812
RESID 59 (D): H 7.674 7.674 7.894 -0.220
RESID 60 (A): N 109.214 109.214 130.071 -20.857
RESID 60 (A): HA 4.216 4.216 4.107 0.109
RESID 60 (A): C 178.626 178.626 178.573 0.053
RESID 60 (A): CA 53.985 53.985 54.312 -0.327
RESID 60 (A): CB 19.146 19.146 19.637 -0.490
RESID 60 (A): H 8.481 8.481 8.372 0.109
RESID 61 (D): N 113.667 113.667 116.122 -2.455
RESID 61 (D): HA 4.623 4.623 4.451 0.172
RESID 61 (D): C 177.848 177.848 177.860 -0.012
RESID 61 (D): CA 52.411 52.411 54.331 -1.921
RESID 61 (D): CB 39.551 39.551 40.831 -1.280
RESID 61 (D): H 8.158 8.158 7.896 0.262
RESID 62 (G): N 108.314 108.314 108.885 -0.571
RESID 62 (G): C 174.933 174.933 175.403 -0.470
RESID 62 (G): CA 46.942 46.942 45.797 1.145
RESID 62 (G): H 7.585 7.585 8.191 -0.606
RESID 63 (N): N 118.384 118.384 119.225 -0.841
RESID 63 (N): HA 4.657 4.657 4.694 -0.037
RESID 63 (N): C 176.835 176.835 176.734 0.101
RESID 63 (N): CA 52.223 52.223 52.717 -0.494
RESID 63 (N): CB 37.366 37.366 39.163 -1.797
RESID 63 (N): H 8.086 8.086 8.534 -0.448
RESID 64 (G): N 113.412 113.412 109.701 3.711
RESID 64 (G): C 173.254 173.254 173.118 0.136
RESID 64 (G): CA 45.397 45.397 45.370 0.027
RESID 64 (G): H 10.618 10.618 8.315 2.303
RESID 65 (T): N 108.877 108.877 114.066 -5.189
RESID 65 (T): HA 4.766 4.766 4.716 0.050
RESID 65 (T): C 173.195 173.195 173.481 -0.286
RESID 65 (T): CA 59.301 59.301 61.221 -1.920
RESID 65 (T): CB 71.695 71.695 72.502 -0.807
RESID 65 (T): H 7.684 7.684 8.056 -0.372
RESID 66 (I): N 123.673 123.673 125.361 -1.688
RESID 66 (I): HA 5.190 5.190 4.364 0.826
RESID 66 (I): C 175.529 175.529 175.284 0.245
RESID 66 (I): CA 59.684 59.684 61.238 -1.554
RESID 66 (I): CB 39.417 39.417 37.947 1.470
RESID 66 (I): H 8.912 8.912 8.487 0.425
RESID 67 (D): N 128.135 128.135 128.851 -0.716
RESID 67 (D): HA 5.384 5.384 5.037 0.347
RESID 67 (D): C 176.322 176.322 177.639 -1.317
RESID 67 (D): CA 51.843 51.843 53.658 -1.815
RESID 67 (D): CB 41.787 41.787 43.018 -1.231
RESID 67 (D): H 8.824 8.824 8.570 0.254
RESID 68 (F): N 118.627 118.627 121.105 -2.478
RESID 68 (F): HA 4.024 4.024 4.883 -0.859
RESID 68 (F): CA 63.170 63.170 63.586 -0.416
RESID 68 (F): CB 35.601 35.601 37.335 -1.734
RESID 68 (F): H 8.943 8.943 8.883 0.060
RESID 69 (P): HA 3.876 3.876 4.187 -0.311
RESID 69 (P): C 180.037 180.037 178.672 1.365
RESID 69 (P): CA 66.392 66.392 65.543 0.849
RESID 69 (P): CB 30.374 30.374 30.924 -0.550
RESID 70 (E): N 117.615 117.615 118.166 -0.551
RESID 70 (E): HA 4.108 4.108 4.170 -0.062
RESID 70 (E): C 178.773 178.773 178.543 0.230
RESID 70 (E): CA 58.566 58.566 58.622 -0.056
RESID 70 (E): CB 29.026 29.026 29.176 -0.150
RESID 70 (E): H 7.969 7.969 8.266 -0.297
RESID 71 (F): N 123.460 123.460 122.219 1.241
RESID 71 (F): HA 3.974 3.974 3.991 -0.017
RESID 71 (F): C 177.041 177.041 176.082 0.959
RESID 71 (F): CA 61.027 61.027 60.905 0.122
RESID 71 (F): CB 39.707 39.707 38.853 0.854
RESID 71 (F): H 8.861 8.861 8.000 0.861
RESID 72 (L): N 118.749 118.749 119.489 -0.740
RESID 72 (L): HA 3.368 3.368 3.191 0.177
RESID 72 (L): C 178.949 178.949 178.817 0.132
RESID 72 (L): CA 57.596 57.596 57.548 0.048
RESID 72 (L): CB 40.742 40.742 40.063 0.679
RESID 72 (L): H 8.411 8.411 7.844 0.567
RESID 73 (T): N 115.213 115.213 111.619 3.594
RESID 73 (T): HA 3.753 3.753 3.834 -0.081
RESID 73 (T): C 175.955 175.955 176.406 -0.451
RESID 73 (T): CA 66.313 66.313 65.366 0.947
RESID 73 (T): CB 68.075 68.075 68.388 -0.313
RESID 73 (T): H 7.522 7.522 7.626 -0.104
RESID 74 (M): N 121.455 121.455 121.560 -0.105
RESID 74 (M): HA 3.773 3.773 3.865 -0.092
RESID 74 (M): C 178.098 178.098 177.603 0.495
RESID 74 (M): CA 58.603 58.603 59.151 -0.548
RESID 74 (M): CB 32.905 32.905 32.451 0.454
RESID 74 (M): H 7.783 7.783 7.512 0.271
RESID 75 (M): N 116.557 116.557 116.655 -0.098
RESID 75 (M): HA 3.998 3.998 3.931 0.067
RESID 75 (M): C 178.700 178.700 178.456 0.244
RESID 75 (M): CA 55.472 55.472 57.284 -1.812
RESID 75 (M): CB 30.693 30.693 31.003 -0.310
RESID 75 (M): H 8.077 8.077 7.795 0.282
RESID 76 (A): N 122.410 122.410 121.475 0.935
RESID 76 (A): HA 4.089 4.089 3.936 0.153
RESID 76 (A): C 179.683 179.683 179.482 0.201
RESID 76 (A): CA 54.376 54.376 54.996 -0.620
RESID 76 (A): CB 17.779 17.779 18.010 -0.231
RESID 76 (A): H 8.303 8.303 7.870 0.433
RESID 77 (R): N 116.451 116.451 118.411 -1.960
RESID 77 (R): HA 4.102 4.102 4.008 0.094
RESID 77 (R): C 177.701 177.701 178.320 -0.619
RESID 77 (R): CA 58.042 58.042 58.988 -0.946
RESID 77 (R): CB 30.008 30.008 30.171 -0.163
RESID 77 (R): H 7.622 7.622 7.807 -0.185
RESID 78 (K): N 118.021 118.021 118.087 -0.066
RESID 78 (K): HA 4.239 4.239 4.493 -0.254
RESID 78 (K): C 177.525 177.525 178.452 -0.927
RESID 78 (K): CA 56.721 56.721 57.363 -0.642
RESID 78 (K): CB 32.213 32.213 32.170 0.043
RESID 78 (K): H 7.577 7.577 7.621 -0.044
RESID 79 (M): N 118.929 118.929 117.126 1.803
RESID 79 (M): HA 4.351 4.351 4.282 0.069
RESID 79 (M): C 176.322 176.322 178.049 -1.727
RESID 79 (M): CA 56.345 56.345 56.712 -0.367
RESID 79 (M): CB 32.946 32.946 31.961 0.985
RESID 79 (M): H 7.772 7.772 7.920 -0.148
RESID 80 (K): N 120.686 120.686 118.815 1.871
RESID 80 (K): HA 4.327 4.327 4.178 0.149
RESID 80 (K): C 176.395 176.395 178.152 -1.757
RESID 80 (K): CA 56.144 56.144 57.716 -1.572
RESID 80 (K): CB 32.808 32.808 31.402 1.406
RESID 80 (K): H 7.955 7.955 7.494 0.461
RESID 81 (D): N 121.721 121.721 117.864 3.857
RESID 81 (D): HA 4.689 4.689 4.521 0.168
RESID 81 (D): C 176.644 176.644 177.142 -0.498
RESID 81 (D): CA 54.286 54.286 56.639 -2.353
RESID 81 (D): CB 40.793 40.793 40.871 -0.078
RESID 81 (D): H 8.341 8.341 7.612 0.729
RESID 82 (T): N 114.594 114.594 111.001 3.593
RESID 82 (T): HA 4.323 4.323 4.580 -0.257
RESID 82 (T): C 174.584 174.584 174.046 0.538
RESID 82 (T): CA 61.955 61.955 60.681 1.274
RESID 82 (T): CB 69.586 69.586 69.188 0.398
RESID 82 (T): H 8.123 8.123 7.469 0.654
RESID 83 (D): N 123.126 123.126 121.285 1.841
RESID 83 (D): HA 4.699 4.699 4.503 0.196
RESID 83 (D): C 176.674 176.674 177.509 -0.835
RESID 83 (D): CA 54.491 54.491 55.818 -1.327
RESID 83 (D): CB 41.040 41.040 40.718 0.322
RESID 83 (D): H 8.439 8.439 7.763 0.676
RESID 84 (S): N 116.982 116.982 114.954 2.028
RESID 84 (S): HA 4.458 4.458 4.131 0.327
RESID 84 (S): C 175.393 175.393 176.489 -1.096
RESID 84 (S): CA 58.943 58.943 62.093 -3.151
RESID 84 (S): CB 63.550 63.550 62.913 0.636
RESID 84 (S): H 8.418 8.418 8.552 -0.134
RESID 85 (E): N 122.632 122.632 120.034 2.598
RESID 85 (E): HA 4.211 4.211 4.016 0.195
RESID 85 (E): C 177.716 177.716 178.524 -0.808
RESID 85 (E): CA 58.539 58.539 59.353 -0.814
RESID 85 (E): CB 29.227 29.227 28.844 0.383
RESID 85 (E): H 8.504 8.504 7.985 0.519
RESID 86 (E): N 119.077 119.077 120.246 -1.169
RESID 86 (E): HA 4.061 4.061 4.081 -0.020
RESID 86 (E): C 178.885 178.885 178.617 0.268
RESID 86 (E): CA 59.365 59.365 58.792 0.573
RESID 86 (E): CB 29.065 29.065 29.511 -0.446
RESID 86 (E): H 8.333 8.333 7.679 0.654
RESID 87 (E): N 119.138 119.138 120.776 -1.638
RESID 87 (E): HA 4.146 4.146 4.089 0.057
RESID 87 (E): C 179.823 179.823 179.186 0.637
RESID 87 (E): CA 58.910 58.910 59.225 -0.315
RESID 87 (E): CB 29.266 29.266 29.734 -0.468
RESID 87 (E): H 8.130 8.130 7.932 0.198
RESID 88 (L): N 122.103 122.103 119.089 3.014
RESID 88 (L): HA 4.391 4.391 4.144 0.247
RESID 88 (L): C 178.905 178.905 179.202 -0.297
RESID 88 (L): CA 57.716 57.716 58.141 -0.425
RESID 88 (L): CB 41.861 41.861 41.799 0.062
RESID 88 (L): H 8.152 8.152 8.456 -0.304
RESID 89 (R): N 120.092 120.092 118.295 1.797
RESID 89 (R): HA 4.050 4.050 4.065 -0.015
RESID 89 (R): C 179.507 179.507 178.589 0.918
RESID 89 (R): CA 59.411 59.411 59.665 -0.254
RESID 89 (R): CB 29.460 29.460 29.843 -0.383
RESID 89 (R): H 8.499 8.499 7.801 0.698
RESID 90 (E): N 119.315 119.315 119.819 -0.504
RESID 90 (E): HA 4.167 4.167 4.165 0.002
RESID 90 (E): C 178.068 178.068 178.394 -0.326
RESID 90 (E): CA 58.590 58.590 59.122 -0.532
RESID 90 (E): CB 28.929 28.929 29.655 -0.726
RESID 90 (E): H 8.040 8.040 7.644 0.396
RESID 91 (A): N 121.794 121.794 122.604 -0.810
RESID 91 (A): HA 4.211 4.211 4.127 0.084
RESID 91 (A): C 179.855 179.855 179.427 0.428
RESID 91 (A): CA 54.726 54.726 54.962 -0.236
RESID 91 (A): CB 17.570 17.570 18.212 -0.642
RESID 91 (A): H 7.996 7.996 7.957 0.039
RESID 92 (F): N 119.368 119.368 118.046 1.322
RESID 92 (F): HA 3.130 3.130 3.942 -0.812
RESID 92 (F): C 176.454 176.454 177.027 -0.573
RESID 92 (F): CA 61.232 61.232 61.044 0.188
RESID 92 (F): CB 38.927 38.927 38.903 0.024
RESID 92 (F): H 8.360 8.360 8.151 0.209
RESID 93 (R): N 117.178 117.178 118.383 -1.205
RESID 93 (R): HA 3.865 3.865 3.990 -0.125
RESID 93 (R): C 178.421 178.421 177.988 0.433
RESID 93 (R): CA 58.841 58.841 58.727 0.113
RESID 93 (R): CB 29.906 29.906 30.613 -0.707
RESID 93 (R): H 7.895 7.895 7.374 0.521
RESID 94 (V): N 115.719 115.719 118.728 -3.009
RESID 94 (V): HA 3.600 3.600 3.660 -0.060
RESID 94 (V): C 177.334 177.334 177.991 -0.657
RESID 94 (V): CA 65.032 65.032 65.609 -0.577
RESID 94 (V): CB 31.544 31.544 31.133 0.411
RESID 94 (V): H 7.541 7.541 7.716 -0.175
RESID 95 (E): N 117.921 117.921 116.779 1.142
RESID 95 (E): HA 4.008 4.008 4.078 -0.070
RESID 95 (E): C 176.953 176.953 177.110 -0.157
RESID 95 (E): CA 58.256 58.256 58.239 0.017
RESID 95 (E): CB 28.687 28.687 30.064 -1.377
RESID 95 (E): H 7.011 7.011 7.720 -0.709
RESID 96 (D): N 117.365 117.365 118.433 -1.068
RESID 96 (D): HA 4.450 4.450 4.907 -0.457
RESID 96 (D): C 177.202 177.202 175.684 1.518
RESID 96 (D): CA 51.473 51.473 51.769 -0.296
RESID 96 (D): CB 38.074 38.074 39.607 -1.533
RESID 96 (D): H 7.626 7.626 7.532 0.094
RESID 97 (K): N 124.733 124.733 120.136 4.597
RESID 97 (K): HA 3.901 3.901 4.005 -0.104
RESID 97 (K): C 178.333 178.333 177.633 0.700
RESID 97 (K): CA 58.605 58.605 58.481 0.124
RESID 97 (K): CB 32.430 32.430 32.483 -0.053
RESID 97 (K): H 7.357 7.357 7.809 -0.452
RESID 98 (D): N 114.048 114.048 115.751 -1.703
RESID 98 (D): HA 4.568 4.568 4.401 0.167
RESID 98 (D): C 177.775 177.775 177.417 0.358
RESID 98 (D): CA 52.657 52.657 54.095 -1.438
RESID 98 (D): CB 39.593 39.593 39.916 -0.323
RESID 98 (D): H 8.352 8.352 8.138 0.214
RESID 99 (G): N 109.454 109.454 109.416 0.038
RESID 99 (G): C 175.082 175.082 175.099 -0.017
RESID 99 (G): CA 46.827 46.827 45.828 0.999
RESID 99 (G): H 7.828 7.828 7.935 -0.107
RESID 100 (N): N 119.607 119.607 118.627 0.980
RESID 100 (N): HA 4.635 4.635 4.648 -0.013
RESID 100 (N): C 175.969 175.969 176.534 -0.565
RESID 100 (N): CA 52.483 52.483 52.604 -0.121
RESID 100 (N): CB 37.881 37.881 38.906 -1.025
RESID 100 (N): H 8.334 8.334 8.141 0.193
RESID 101 (G): N 113.007 113.007 107.732 5.275
RESID 101 (G): C 172.314 172.314 172.974 -0.660
RESID 101 (G): CA 44.682 44.682 45.021 -0.339
RESID 101 (G): H 10.640 10.640 8.140 2.500
RESID 102 (Y): N 115.913 115.913 115.259 0.654
RESID 102 (Y): HA 5.186 5.186 5.655 -0.469
RESID 102 (Y): C 174.736 174.736 173.380 1.356
RESID 102 (Y): CA 55.662 55.662 55.214 0.448
RESID 102 (Y): CB 42.801 42.801 41.093 1.708
RESID 102 (Y): H 7.610 7.610 7.896 -0.286
RESID 103 (I): N 127.698 127.698 121.846 5.852
RESID 103 (I): HA 4.816 4.816 4.692 0.124
RESID 103 (I): C 175.634 175.634 175.610 0.024
RESID 103 (I): CA 60.438 60.438 59.698 0.740
RESID 103 (I): CB 38.919 38.919 41.050 -2.131
RESID 103 (I): H 10.228 10.228 8.246 1.982
RESID 104 (S): N 123.581 123.581 120.475 3.106
RESID 104 (S): HA 4.849 4.849 5.045 -0.196
RESID 104 (S): C 175.191 175.191 175.054 0.137
RESID 104 (S): CA 55.499 55.499 55.307 0.192
RESID 104 (S): CB 66.371 66.371 65.441 0.930
RESID 104 (S): H 8.947 8.947 8.287 0.660
RESID 105 (A): N 122.829 122.829 123.995 -1.166
RESID 105 (A): HA 3.929 3.929 3.935 -0.006
RESID 105 (A): C 179.272 179.272 178.837 0.435
RESID 105 (A): CA 55.660 55.660 55.839 -0.179
RESID 105 (A): CB 17.683 17.683 18.649 -0.966
RESID 105 (A): H 9.251 9.251 9.107 0.144
RESID 106 (A): N 118.442 118.442 118.888 -0.446
RESID 106 (A): HA 4.037 4.037 4.040 -0.003
RESID 106 (A): C 181.180 181.180 179.491 1.689
RESID 106 (A): CA 54.841 54.841 54.356 0.485
RESID 106 (A): CB 18.043 18.043 18.403 -0.360
RESID 106 (A): H 8.209 8.209 8.550 -0.341
RESID 107 (E): N 118.406 118.406 119.315 -0.909
RESID 107 (E): HA 3.992 3.992 4.014 -0.022
RESID 107 (E): C 179.272 179.272 178.924 0.348
RESID 107 (E): CA 59.141 59.141 59.092 0.049
RESID 107 (E): CB 28.756 28.756 29.414 -0.658
RESID 107 (E): H 7.752 7.752 7.565 0.187
RESID 108 (L): N 122.413 122.413 119.125 3.288
RESID 108 (L): HA 4.072 4.072 4.011 0.061
RESID 108 (L): C 178.553 178.553 178.837 -0.284
RESID 108 (L): CA 57.292 57.292 57.848 -0.556
RESID 108 (L): CB 41.443 41.443 41.541 -0.098
RESID 108 (L): H 8.793 8.793 8.193 0.600
RESID 109 (R): N 118.074 118.074 118.675 -0.601
RESID 109 (R): HA 3.857 3.857 4.022 -0.165
RESID 109 (R): C 179.140 179.140 178.860 0.280
RESID 109 (R): CA 59.786 59.786 59.620 0.166
RESID 109 (R): CB 29.824 29.824 30.191 -0.367
RESID 109 (R): H 8.421 8.421 7.585 0.836
RESID 110 (I): N 120.191 120.191 116.986 3.205
RESID 110 (I): HA 3.787 3.787 3.979 -0.192
RESID 110 (I): C 177.804 177.804 177.771 0.033
RESID 110 (I): CA 64.553 64.553 63.893 0.660
RESID 110 (I): CB 38.058 38.058 37.402 0.656
RESID 110 (I): H 7.401 7.401 7.627 -0.226
RESID 111 (V): N 120.330 120.330 121.009 -0.679
RESID 111 (V): HA 3.763 3.763 3.763 0.000
RESID 111 (V): C 178.802 178.802 177.408 1.394
RESID 111 (V): CA 65.690 65.690 65.655 0.035
RESID 111 (V): CB 31.592 31.592 32.433 -0.841
RESID 111 (V): H 7.907 7.907 7.391 0.516
RESID 112 (M): N 116.794 116.794 116.824 -0.030
RESID 112 (M): HA 4.396 4.396 4.290 0.106
RESID 112 (M): C 178.890 178.890 178.372 0.518
RESID 112 (M): CA 56.719 56.719 56.885 -0.165
RESID 112 (M): CB 30.384 30.384 30.873 -0.489
RESID 112 (M): H 8.355 8.355 8.021 0.334
RESID 113 (T): N 117.282 117.282 115.248 2.034
RESID 113 (T): HA 4.187 4.187 3.981 0.206
RESID 113 (T): C 178.112 178.112 176.448 1.664
RESID 113 (T): CA 65.902 65.902 66.888 -0.986
RESID 113 (T): CB 68.642 68.642 68.204 0.438
RESID 113 (T): H 8.314 8.314 7.719 0.595
RESID 114 (N): N 122.220 122.220 118.928 3.292
RESID 114 (N): HA 4.592 4.592 4.526 0.066
RESID 114 (N): C 176.644 176.644 177.102 -0.458
RESID 114 (N): CA 55.154 55.154 55.203 -0.049
RESID 114 (N): CB 37.596 37.596 38.691 -1.095
RESID 114 (N): H 8.483 8.483 7.598 0.885
RESID 115 (R): N 117.970 117.970 117.930 0.040
RESID 115 (R): HA 4.429 4.429 4.323 0.106
RESID 115 (R): C 176.366 176.366 177.242 -0.876
RESID 115 (R): CA 56.399 56.399 56.035 0.364
RESID 115 (R): CB 30.500 30.500 30.135 0.365
RESID 115 (R): H 7.776 7.776 7.742 0.034
RESID 116 (G): N 107.547 107.547 106.851 0.696
RESID 116 (G): C 174.384 174.384 175.015 -0.631
RESID 116 (G): CA 45.207 45.207 45.636 -0.430
RESID 116 (G): H 7.968 7.968 7.800 0.168
RESID 117 (E): N 119.975 119.975 119.650 0.325
RESID 117 (E): HA 4.406 4.406 4.481 -0.075
RESID 117 (E): C 175.558 175.558 175.668 -0.110
RESID 117 (E): CA 55.177 55.177 54.441 0.735
RESID 117 (E): CB 30.400 30.400 30.022 0.378
RESID 117 (E): H 7.934 7.934 8.062 -0.128
RESID 118 (K): N 124.035 124.035 120.881 3.154
RESID 118 (K): HA 4.404 4.404 4.091 0.313
RESID 118 (K): C 175.441 175.441 176.103 -0.662
RESID 118 (K): CA 55.267 55.267 56.792 -1.525
RESID 118 (K): CB 31.850 31.850 32.385 -0.535
RESID 118 (K): H 8.626 8.626 7.765 0.861
RESID 119 (L): N 124.745 124.745 126.191 -1.446
RESID 119 (L): HA 4.770 4.770 4.694 0.076
RESID 119 (L): C 178.127 178.127 176.862 1.265
RESID 119 (L): CA 53.839 53.839 53.181 0.658
RESID 119 (L): CB 44.323 44.323 44.549 -0.226
RESID 119 (L): H 8.140 8.140 8.188 -0.048
RESID 120 (T): N 114.555 114.555 115.178 -0.623
RESID 120 (T): HA 4.477 4.477 4.362 0.115
RESID 120 (T): C 175.514 175.514 175.776 -0.262
RESID 120 (T): CA 60.613 60.613 62.282 -1.669
RESID 120 (T): CB 70.902 70.902 70.151 0.751
RESID 120 (T): H 9.220 9.220 8.175 1.045
RESID 121 (D): N 121.128 121.128 123.198 -2.070
RESID 121 (D): HA 4.228 4.228 4.222 0.006
RESID 121 (D): C 178.655 178.655 178.371 0.284
RESID 121 (D): CA 57.752 57.752 58.483 -0.731
RESID 121 (D): CB 39.315 39.315 40.709 -1.394
RESID 121 (D): H 8.921 8.921 8.814 0.107
RESID 122 (E): N 119.266 119.266 119.351 -0.085
RESID 122 (E): HA 4.119 4.119 3.979 0.140
RESID 122 (E): C 179.184 179.184 178.402 0.782
RESID 122 (E): CA 59.772 59.772 59.205 0.567
RESID 122 (E): CB 28.866 28.866 29.388 -0.522
RESID 122 (E): H 8.712 8.712 8.663 0.049
RESID 123 (E): N 120.455 120.455 118.177 2.278
RESID 123 (E): HA 4.023 4.023 4.149 -0.126
RESID 123 (E): C 180.123 180.123 179.237 0.886
RESID 123 (E): CA 59.090 59.090 58.773 0.317
RESID 123 (E): CB 30.213 30.213 29.504 0.709
RESID 123 (E): H 7.763 7.763 7.676 0.087
RESID 124 (V): N 121.726 121.726 115.632 6.094
RESID 124 (V): HA 3.607 3.607 3.759 -0.152
RESID 124 (V): C 177.337 177.337 177.160 0.177
RESID 124 (V): CA 66.732 66.732 65.613 1.119
RESID 124 (V): CB 31.042 31.042 31.101 -0.059
RESID 124 (V): H 8.119 8.119 8.243 -0.124
RESID 125 (D): N 119.880 119.880 120.383 -0.503
RESID 125 (D): HA 4.351 4.351 4.411 -0.060
RESID 125 (D): C 179.323 179.323 177.942 1.381
RESID 125 (D): CA 57.375 57.375 57.634 -0.259
RESID 125 (D): CB 40.112 40.112 40.888 -0.776
RESID 125 (D): H 8.051 8.051 7.567 0.484
RESID 126 (E): N 119.798 119.798 119.037 0.761
RESID 126 (E): HA 4.021 4.021 3.984 0.037
RESID 126 (E): C 177.966 177.966 178.642 -0.676
RESID 126 (E): CA 58.973 58.973 59.672 -0.699
RESID 126 (E): CB 29.084 29.084 29.615 -0.531
RESID 126 (E): H 8.047 8.047 8.200 -0.153
RESID 127 (M): N 119.443 119.443 115.527 3.916
RESID 127 (M): HA 4.137 4.137 4.509 -0.372
RESID 127 (M): C 179.859 179.859 178.513 1.346
RESID 127 (M): CA 59.137 59.137 58.285 0.852
RESID 127 (M): CB 32.239 32.239 32.677 -0.438
RESID 127 (M): H 7.795 7.795 7.301 0.494
RESID 128 (I): N 120.667 120.667 121.992 -1.325
RESID 128 (I): HA 3.521 3.521 3.689 -0.168
RESID 128 (I): C 177.657 177.657 178.102 -0.445
RESID 128 (I): CA 63.812 63.812 64.724 -0.912
RESID 128 (I): CB 35.987 35.987 37.041 -1.054
RESID 128 (I): H 8.158 8.158 8.219 -0.061
RESID 129 (R): N 119.725 119.725 118.030 1.695
RESID 129 (R): HA 4.069 4.069 4.351 -0.282
RESID 129 (R): C 178.920 178.920 178.577 0.343
RESID 129 (R): CA 59.615 59.615 58.629 0.986
RESID 129 (R): CB 29.882 29.882 30.349 -0.467
RESID 129 (R): H 8.270 8.270 7.849 0.421
RESID 130 (E): N 115.236 115.236 118.850 -3.614
RESID 130 (E): HA 4.094 4.094 4.148 -0.054
RESID 130 (E): C 177.349 177.349 177.643 -0.294
RESID 130 (E): CA 57.900 57.900 58.663 -0.763
RESID 130 (E): CB 29.823 29.823 29.196 0.627
RESID 130 (E): H 7.953 7.953 7.890 0.063
RESID 131 (T): N 112.585 112.585 113.411 -0.826
RESID 131 (T): HA 4.239 4.239 4.137 0.102
RESID 131 (T): C 174.149 174.149 174.348 -0.199
RESID 131 (T): CA 62.887 62.887 65.641 -2.754
RESID 131 (T): CB 69.337 69.337 69.439 -0.102
RESID 131 (T): H 7.465 7.465 7.571 -0.106
RESID 132 (D): N 121.237 121.237 118.406 2.831
RESID 132 (D): HA 4.478 4.478 4.847 -0.369
RESID 132 (D): C 175.777 175.777 175.896 -0.119
RESID 132 (D): CA 53.954 53.954 52.497 1.457
RESID 132 (D): CB 40.440 40.440 43.004 -2.564
RESID 132 (D): H 8.070 8.070 7.866 0.204
RESID 133 (I): N 127.244 127.244 123.438 3.806
RESID 133 (I): HA 3.976 3.976 4.140 -0.164
RESID 133 (I): C 177.628 177.628 176.546 1.082
RESID 133 (I): CA 62.866 62.866 61.873 0.993
RESID 133 (I): CB 38.478 38.478 38.608 -0.130
RESID 133 (I): H 8.345 8.345 8.444 -0.099
RESID 134 (D): N 116.893 116.893 120.218 -3.325
RESID 134 (D): HA 4.533 4.533 4.534 -0.001
RESID 134 (D): C 178.259 178.259 177.390 0.869
RESID 134 (D): CA 53.543 53.543 53.848 -0.305
RESID 134 (D): CB 39.838 39.838 40.699 -0.861
RESID 134 (D): H 8.297 8.297 7.871 0.426
RESID 135 (G): N 108.287 108.287 108.615 -0.328
RESID 135 (G): C 175.250 175.250 175.216 0.034
RESID 135 (G): CA 47.097 47.097 45.607 1.490
RESID 135 (G): H 7.623 7.623 8.260 -0.637
RESID 136 (D): N 120.541 120.541 119.881 0.660
RESID 136 (D): HA 4.480 4.480 4.569 -0.089
RESID 136 (D): C 177.584 177.584 177.162 0.422
RESID 136 (D): CA 53.375 53.375 53.051 0.324
RESID 136 (D): CB 39.893 39.893 40.733 -0.840
RESID 136 (D): H 8.290 8.290 8.249 0.041
RESID 137 (G): N 112.490 112.490 108.217 4.273
RESID 137 (G): C 172.828 172.828 173.300 -0.472
RESID 137 (G): CA 45.470 45.470 45.459 0.011
RESID 137 (G): H 10.224 10.224 8.025 2.199
RESID 138 (Q): N 115.266 115.266 117.329 -2.063
RESID 138 (Q): HA 4.869 4.869 5.275 -0.406
RESID 138 (Q): C 174.677 174.677 174.718 -0.041
RESID 138 (Q): CA 52.786 52.786 54.162 -1.376
RESID 138 (Q): CB 31.743 31.743 33.420 -1.677
RESID 138 (Q): H 7.992 7.992 8.165 -0.173
RESID 139 (V): N 125.667 125.667 124.573 1.094
RESID 139 (V): HA 5.112 5.112 4.518 0.594
RESID 139 (V): C 175.763 175.763 175.497 0.266
RESID 139 (V): CA 61.679 61.679 61.276 0.403
RESID 139 (V): CB 33.532 33.532 32.078 1.454
RESID 139 (V): H 9.227 9.227 8.729 0.498
RESID 140 (N): N 128.431 128.431 126.383 2.048
RESID 140 (N): HA 5.274 5.274 5.717 -0.443
RESID 140 (N): C 175.079 175.079 176.671 -1.592
RESID 140 (N): CA 50.666 50.666 52.443 -1.777
RESID 140 (N): CB 38.227 38.227 40.393 -2.166
RESID 140 (N): H 9.360 9.360 8.742 0.618
RESID 141 (Y): N 119.146 119.146 121.833 -2.687
RESID 141 (Y): HA 3.386 3.386 3.682 -0.296
RESID 141 (Y): C 176.092 176.092 177.179 -1.087
RESID 141 (Y): CA 62.058 62.058 63.438 -1.381
RESID 141 (Y): CB 37.359 37.359 38.590 -1.230
RESID 141 (Y): H 8.451 8.451 9.174 -0.723
RESID 142 (E): N 118.431 118.431 119.807 -1.376
RESID 142 (E): HA 3.682 3.682 4.002 -0.320
RESID 142 (E): C 180.226 180.226 178.611 1.615
RESID 142 (E): CA 60.083 60.083 59.665 0.418
RESID 142 (E): CB 28.546 28.546 28.372 0.174
RESID 142 (E): H 8.097 8.097 8.970 -0.873
RESID 143 (E): N 120.068 120.068 120.493 -0.425
RESID 143 (E): HA 3.990 3.990 4.251 -0.261
RESID 143 (E): C 179.060 179.060 178.443 0.617
RESID 143 (E): CA 58.574 58.574 59.096 -0.522
RESID 143 (E): CB 29.182 29.182 29.479 -0.297
RESID 143 (E): H 8.667 8.667 8.101 0.566
RESID 144 (F): N 123.392 123.392 121.891 1.501
RESID 144 (F): HA 3.967 3.967 4.180 -0.213
RESID 144 (F): C 176.982 176.982 176.973 0.009
RESID 144 (F): CA 61.446 61.446 61.287 0.159
RESID 144 (F): CB 39.695 39.695 39.169 0.526
RESID 144 (F): H 8.731 8.731 8.577 0.154
RESID 145 (V): N 119.201 119.201 119.093 0.108
RESID 145 (V): HA 3.193 3.193 3.138 0.055
RESID 145 (V): C 179.228 179.228 177.742 1.486
RESID 145 (V): CA 66.662 66.662 66.485 0.177
RESID 145 (V): CB 31.284 31.284 31.381 -0.097
RESID 145 (V): H 8.671 8.671 8.133 0.538
RESID 146 (Q): N 119.252 119.252 118.635 0.617
RESID 146 (Q): HA 3.916 3.916 3.876 0.040
RESID 146 (Q): C 177.825 177.825 178.394 -0.569
RESID 146 (Q): CA 58.567 58.567 59.173 -0.606
RESID 146 (Q): CB 27.820 27.820 28.277 -0.457
RESID 146 (Q): H 7.767 7.767 7.800 -0.032
RESID 147 (R): N 118.529 118.529 120.075 -1.546
RESID 147 (R): HA 4.172 4.172 4.079 0.093
RESID 147 (R): C 178.112 178.112 177.994 0.118
RESID 147 (R): CA 57.509 57.509 58.392 -0.883
RESID 147 (R): CB 30.114 30.114 29.739 0.375
RESID 147 (R): H 7.628 7.628 7.563 0.065
RESID 148 (M): N 115.755 115.755 117.474 -1.719
RESID 148 (M): HA 4.304 4.304 4.152 0.152
RESID 148 (M): C 177.628 177.628 177.688 -0.060
RESID 148 (M): CA 55.489 55.489 57.493 -2.005
RESID 148 (M): CB 31.773 31.773 32.365 -0.592
RESID 148 (M): H 8.003 8.003 7.863 0.140
RESID 149 (T): N 110.062 110.062 112.256 -2.194
RESID 149 (T): HA 4.349 4.349 4.129 0.220
RESID 149 (T): C 174.149 174.149 174.893 -0.744
RESID 149 (T): CA 61.775 61.775 64.188 -2.413
RESID 149 (T): CB 69.780 69.780 69.666 0.114
RESID 149 (T): H 7.682 7.682 7.906 -0.224
RESID 150 (A): N 126.503 126.503 123.157 3.346
RESID 150 (A): HA 4.330 4.330 3.850 0.480
RESID 150 (A): CA 52.535 52.535 53.870 -1.335
RESID 150 (A): CB 18.734 18.734 17.493 1.241
RESID 150 (A): H 7.651 7.651 7.985 -0.334
N HA C CA CB H
RESID 3 (M): 5.044 0.517 -0.893 -2.300 2.089 0.280
RESID 4 (A): 1.021 -0.008 0.520 -0.563 0.021 0.318
RESID 5 (D): 0.528 -0.028 -1.628 -0.929 -0.979 0.668
RESID 6 (Q): -0.507 0.157 -0.933 -1.495 0.409 0.103
RESID 7 (L): 4.299 -0.238 1.186 0.328 0.662 0.185
RESID 8 (T): 0.780 -0.153 0.103 1.170 0.350 0.756
RESID 9 (E): -0.692 -0.150 0.981 0.478 -0.685 0.207
RESID 10 (E): 0.415 -0.087 -0.058 0.410 -0.089 -0.031
RESID 11 (Q): 1.474 -0.669 -0.660 0.062 -0.040 0.022
RESID 12 (I): -1.058 -0.230 -0.039 0.858 -0.239 0.220
RESID 13 (A): -1.992 0.090 1.883 -0.479 -0.681 0.047
RESID 14 (E): 0.879 0.125 1.339 0.318 -0.309 -0.048
RESID 15 (F): -0.809 0.555 0.881 -2.695 -1.920 0.226
RESID 16 (K): 3.585 -0.369 0.156 0.140 -0.531 0.689
RESID 17 (E): -0.165 0.006 0.595 -0.235 -0.392 -0.356
RESID 18 (A): 0.154 0.022 -1.158 -0.222 -0.706 0.067
RESID 19 (F): 0.071 -0.668 0.004 3.561 0.810 0.323
RESID 20 (S): -3.286 0.012 -1.338 -0.633 -0.394 0.037
RESID 21 (L): -0.673 -0.084 -0.216 -0.649 -1.076 -0.379
RESID 22 (F): -1.534 -0.126 0.472 -1.270 0.507 -0.476
RESID 23 (D): -1.761 -0.434 0.502 -1.519 -1.916 -0.444
RESID 24 (K): -0.292 -0.024 0.133 -0.209 0.181 -0.357
RESID 25 (D): -0.759 0.109 0.279 -1.606 -1.027 0.020
RESID 26 (G): 0.677 ----- -0.160 0.833 ----- 0.053
RESID 27 (D): 0.322 -0.010 -0.314 -0.088 -0.894 -0.046
RESID 28 (G): 4.143 ----- 0.264 0.235 ----- 2.258
RESID 29 (T): 2.151 0.038 -0.506 -1.239 0.665 -0.269
RESID 30 (I): -0.758 0.246 -0.358 -0.526 1.036 0.777
RESID 31 (T): -3.263 0.137 -0.138 -1.383 1.829 -0.326
RESID 32 (T): -1.217 -0.075 0.622 -0.445 -0.867 0.165
RESID 33 (K): -1.891 0.130 1.209 -0.670 0.165 -0.666
RESID 34 (E): 2.210 -0.034 -0.055 -0.083 -0.224 0.060
RESID 35 (L): -0.020 -0.249 0.078 0.066 0.629 0.229
RESID 36 (G): 22.506 ----- -0.638 0.708 ----- 0.708
RESID 37 (T): -1.693 -0.017 0.370 -0.614 -0.465 0.132
RESID 38 (V): 0.102 -0.074 1.561 0.293 -0.161 -0.402
RESID 39 (M): 1.679 -0.113 0.779 2.774 -0.009 1.225
RESID 40 (R): 0.481 0.352 2.616 1.616 -0.563 0.527
RESID 41 (S): 3.094 0.037 -1.215 0.334 -0.796 0.217
RESID 42 (L): -1.590 0.221 0.332 0.143 1.563 -0.401
RESID 43 (G): -0.389 ----- 0.166 0.025 ----- 0.261
RESID 44 (Q): -1.197 0.269 -1.004 -1.394 0.258 0.157
RESID 45 (N): -5.719 0.146 ----- -0.583 0.142 0.085
RESID 46 (P): ----- 0.166 1.732 -0.499 -0.718 -----
RESID 47 (T): -1.371 -0.010 -0.541 0.443 0.126 0.561
RESID 48 (E): -7.137 0.065 1.261 0.243 -0.812 -0.222
RESID 49 (A): -1.016 0.084 0.652 -0.317 -0.285 0.706
RESID 50 (E): -1.110 -0.149 1.168 -0.018 0.025 -0.049
RESID 51 (L): 2.023 -0.087 -0.653 0.795 1.727 0.674
RESID 52 (Q): -2.245 -0.158 0.360 -1.362 -0.522 0.149
RESID 53 (D): 1.071 -0.040 0.087 0.387 -0.311 0.266
RESID 54 (M): 0.588 -0.107 0.266 0.299 0.442 0.420
RESID 55 (I): -3.127 -0.031 0.412 -0.762 -0.871 -0.279
RESID 56 (N): 1.321 -0.029 0.725 -0.094 -0.483 0.766
RESID 57 (E): -1.525 -0.184 -0.354 0.680 0.054 -0.560
RESID 58 (V): -3.923 0.323 -0.368 -1.493 0.122 -0.250
RESID 59 (D): 0.180 -0.209 0.463 -0.604 -1.812 -0.220
RESID 60 (A): -20.857 0.109 0.053 -0.327 -0.490 0.109
RESID 61 (D): -2.455 0.172 -0.012 -1.921 -1.280 0.262
RESID 62 (G): -0.571 ----- -0.470 1.145 ----- -0.606
RESID 63 (N): -0.841 -0.037 0.101 -0.494 -1.797 -0.448
RESID 64 (G): 3.711 ----- 0.136 0.027 ----- 2.303
RESID 65 (T): -5.189 0.050 -0.286 -1.920 -0.807 -0.372
RESID 66 (I): -1.688 0.826 0.245 -1.554 1.470 0.425
RESID 67 (D): -0.716 0.347 -1.317 -1.815 -1.231 0.254
RESID 68 (F): -2.478 -0.859 ----- -0.416 -1.734 0.060
RESID 69 (P): ----- -0.311 1.365 0.849 -0.550 -----
RESID 70 (E): -0.551 -0.062 0.230 -0.056 -0.150 -0.297
RESID 71 (F): 1.241 -0.017 0.959 0.122 0.854 0.861
RESID 72 (L): -0.740 0.177 0.132 0.048 0.679 0.567
RESID 73 (T): 3.594 -0.081 -0.451 0.947 -0.313 -0.104
RESID 74 (M): -0.105 -0.092 0.495 -0.548 0.454 0.271
RESID 75 (M): -0.098 0.067 0.244 -1.812 -0.310 0.282
RESID 76 (A): 0.935 0.153 0.201 -0.620 -0.231 0.433
RESID 77 (R): -1.960 0.094 -0.619 -0.946 -0.163 -0.185
RESID 78 (K): -0.066 -0.254 -0.927 -0.642 0.043 -0.044
RESID 79 (M): 1.803 0.069 -1.727 -0.367 0.985 -0.148
RESID 80 (K): 1.871 0.149 -1.757 -1.572 1.406 0.461
RESID 81 (D): 3.857 0.168 -0.498 -2.353 -0.078 0.729
RESID 82 (T): 3.593 -0.257 0.538 1.274 0.398 0.654
RESID 83 (D): 1.841 0.196 -0.835 -1.327 0.322 0.676
RESID 84 (S): 2.028 0.327 -1.096 -3.151 0.636 -0.134
RESID 85 (E): 2.598 0.195 -0.808 -0.814 0.383 0.519
RESID 86 (E): -1.169 -0.020 0.268 0.573 -0.446 0.654
RESID 87 (E): -1.638 0.057 0.637 -0.315 -0.468 0.198
RESID 88 (L): 3.014 0.247 -0.297 -0.425 0.062 -0.304
RESID 89 (R): 1.797 -0.015 0.918 -0.254 -0.383 0.698
RESID 90 (E): -0.504 0.002 -0.326 -0.532 -0.726 0.396
RESID 91 (A): -0.810 0.084 0.428 -0.236 -0.642 0.039
RESID 92 (F): 1.322 -0.812 -0.573 0.188 0.024 0.209
RESID 93 (R): -1.205 -0.125 0.433 0.113 -0.707 0.521
RESID 94 (V): -3.009 -0.060 -0.657 -0.577 0.411 -0.175
RESID 95 (E): 1.142 -0.070 -0.157 0.017 -1.377 -0.709
RESID 96 (D): -1.068 -0.457 1.518 -0.296 -1.533 0.094
RESID 97 (K): 4.597 -0.104 0.700 0.124 -0.053 -0.452
RESID 98 (D): -1.703 0.167 0.358 -1.438 -0.323 0.214
RESID 99 (G): 0.038 ----- -0.017 0.999 ----- -0.107
RESID 100 (N): 0.980 -0.013 -0.565 -0.121 -1.025 0.193
RESID 101 (G): 5.275 ----- -0.660 -0.339 ----- 2.500
RESID 102 (Y): 0.654 -0.469 1.356 0.448 1.708 -0.286
RESID 103 (I): 5.852 0.124 0.024 0.740 -2.131 1.982
RESID 104 (S): 3.106 -0.196 0.137 0.192 0.930 0.660
RESID 105 (A): -1.166 -0.006 0.435 -0.179 -0.966 0.144
RESID 106 (A): -0.446 -0.003 1.689 0.485 -0.360 -0.341
RESID 107 (E): -0.909 -0.022 0.348 0.049 -0.658 0.187
RESID 108 (L): 3.288 0.061 -0.284 -0.556 -0.098 0.600
RESID 109 (R): -0.601 -0.165 0.280 0.166 -0.367 0.836
RESID 110 (I): 3.205 -0.192 0.033 0.660 0.656 -0.226
RESID 111 (V): -0.679 0.000 1.394 0.035 -0.841 0.516
RESID 112 (M): -0.030 0.106 0.518 -0.165 -0.489 0.334
RESID 113 (T): 2.034 0.206 1.664 -0.986 0.438 0.595
RESID 114 (N): 3.292 0.066 -0.458 -0.049 -1.095 0.885
RESID 115 (R): 0.040 0.106 -0.876 0.364 0.365 0.034
RESID 116 (G): 0.696 ----- -0.631 -0.430 ----- 0.168
RESID 117 (E): 0.325 -0.075 -0.110 0.735 0.378 -0.128
RESID 118 (K): 3.154 0.313 -0.662 -1.525 -0.535 0.861
RESID 119 (L): -1.446 0.076 1.265 0.658 -0.226 -0.048
RESID 120 (T): -0.623 0.115 -0.262 -1.669 0.751 1.045
RESID 121 (D): -2.070 0.006 0.284 -0.731 -1.394 0.107
RESID 122 (E): -0.085 0.140 0.782 0.567 -0.522 0.049
RESID 123 (E): 2.278 -0.126 0.886 0.317 0.709 0.087
RESID 124 (V): 6.094 -0.152 0.177 1.119 -0.059 -0.124
RESID 125 (D): -0.503 -0.060 1.381 -0.259 -0.776 0.484
RESID 126 (E): 0.761 0.037 -0.676 -0.699 -0.531 -0.153
RESID 127 (M): 3.916 -0.372 1.346 0.852 -0.438 0.494
RESID 128 (I): -1.325 -0.168 -0.445 -0.912 -1.054 -0.061
RESID 129 (R): 1.695 -0.282 0.343 0.986 -0.467 0.421
RESID 130 (E): -3.614 -0.054 -0.294 -0.763 0.627 0.063
RESID 131 (T): -0.826 0.102 -0.199 -2.754 -0.102 -0.106
RESID 132 (D): 2.831 -0.369 -0.119 1.457 -2.564 0.204
RESID 133 (I): 3.806 -0.164 1.082 0.993 -0.130 -0.099
RESID 134 (D): -3.325 -0.001 0.869 -0.305 -0.861 0.426
RESID 135 (G): -0.328 ----- 0.034 1.490 ----- -0.637
RESID 136 (D): 0.660 -0.089 0.422 0.324 -0.840 0.041
RESID 137 (G): 4.273 ----- -0.472 0.011 ----- 2.199
RESID 138 (Q): -2.063 -0.406 -0.041 -1.376 -1.677 -0.173
RESID 139 (V): 1.094 0.594 0.266 0.403 1.454 0.498
RESID 140 (N): 2.048 -0.443 -1.592 -1.777 -2.166 0.618
RESID 141 (Y): -2.687 -0.296 -1.087 -1.381 -1.230 -0.723
RESID 142 (E): -1.376 -0.320 1.615 0.418 0.174 -0.873
RESID 143 (E): -0.425 -0.261 0.617 -0.522 -0.297 0.566
RESID 144 (F): 1.501 -0.213 0.009 0.159 0.526 0.154
RESID 145 (V): 0.108 0.055 1.486 0.177 -0.097 0.538
RESID 146 (Q): 0.617 0.040 -0.569 -0.606 -0.457 -0.032
RESID 147 (R): -1.546 0.093 0.118 -0.883 0.375 0.065
RESID 148 (M): -1.719 0.152 -0.060 -2.005 -0.592 0.140
RESID 149 (T): -2.194 0.220 -0.744 -2.413 0.114 -0.224
RESID 150 (A): 3.346 0.480 ----- -1.335 1.241 -0.334
DATA CS_STAT_INFO N RMS: 3.414 ppm Count: 146 Average Difference: -0.237 +/- 3.418 ppm
DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 160 Average Difference: -0.022 +/- 0.278 ppm
DATA CS_STAT_INFO C RMS: 0.811 ppm Count: 146 Average Difference: -0.122 +/- 0.805 ppm
DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 149 Average Difference: 0.274 +/- 1.010 ppm
DATA CS_STAT_INFO CB RMS: 0.875 ppm Count: 138 Average Difference: 0.210 +/- 0.852 ppm
DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 147 Average Difference: -0.210 +/- 0.553 ppm
############################################################################
For conformer 20:
Atom Original Corrected SPARTA Difference
RESID 2 (L): HA 4.421 4.421 4.257 0.164
RESID 2 (L): C 177.129 177.129 177.982 -0.853
RESID 2 (L): CA 55.122 55.122 56.605 -1.482
RESID 2 (L): CB 42.453 42.453 41.076 1.377
RESID 2 (L): H 8.641 8.641 8.243 0.398
RESID 3 (M): N 120.143 120.143 117.853 2.290
RESID 3 (M): HA 4.451 4.451 4.091 0.360
RESID 3 (M): C 176.835 176.835 177.279 -0.444
RESID 3 (M): CA 55.160 55.160 58.146 -2.986
RESID 3 (M): CB 32.584 32.584 31.422 1.163
RESID 3 (M): H 8.396 8.396 7.928 0.468
RESID 4 (A): N 123.344 123.344 119.180 4.164
RESID 4 (A): HA 4.060 4.060 4.057 0.003
RESID 4 (A): C 177.922 177.922 178.174 -0.252
RESID 4 (A): CA 53.550 53.550 53.917 -0.367
RESID 4 (A): CB 18.556 18.556 18.333 0.223
RESID 4 (A): H 8.396 8.396 7.594 0.802
RESID 5 (D): N 116.052 116.052 118.956 -2.904
RESID 5 (D): HA 4.509 4.509 4.676 -0.167
RESID 5 (D): C 176.366 176.366 177.661 -1.295
RESID 5 (D): CA 54.623 54.623 55.524 -0.901
RESID 5 (D): CB 40.263 40.263 41.713 -1.450
RESID 5 (D): H 8.114 8.114 7.591 0.523
RESID 6 (Q): N 117.717 117.717 117.442 0.275
RESID 6 (Q): HA 4.377 4.377 4.263 0.114
RESID 6 (Q): C 175.842 175.842 176.686 -0.844
RESID 6 (Q): CA 55.311 55.311 55.634 -0.323
RESID 6 (Q): CB 29.590 29.590 28.744 0.846
RESID 6 (Q): H 7.935 7.935 7.884 0.051
RESID 7 (L): N 121.086 121.086 121.278 -0.192
RESID 7 (L): HA 4.676 4.676 4.478 0.198
RESID 7 (L): C 177.496 177.496 177.131 0.365
RESID 7 (L): CA 54.065 54.065 54.826 -0.761
RESID 7 (L): CB 43.268 43.268 42.562 0.706
RESID 7 (L): H 7.713 7.713 7.511 0.202
RESID 8 (T): N 112.688 112.688 109.664 3.024
RESID 8 (T): HA 4.475 4.475 4.670 -0.195
RESID 8 (T): C 175.511 175.511 175.049 0.462
RESID 8 (T): CA 60.256 60.256 59.772 0.484
RESID 8 (T): CB 71.019 71.019 70.690 0.329
RESID 8 (T): H 8.800 8.800 8.001 0.799
RESID 9 (E): N 120.380 120.380 121.238 -0.858
RESID 9 (E): HA 3.980 3.980 4.145 -0.165
RESID 9 (E): C 179.492 179.492 178.659 0.833
RESID 9 (E): CA 59.926 59.926 59.481 0.445
RESID 9 (E): CB 28.925 28.925 29.609 -0.684
RESID 9 (E): H 9.040 9.040 9.052 -0.012
RESID 10 (E): N 119.361 119.361 118.099 1.262
RESID 10 (E): HA 4.074 4.074 4.043 0.031
RESID 10 (E): C 179.185 179.185 179.100 0.085
RESID 10 (E): CA 59.767 59.767 59.425 0.342
RESID 10 (E): CB 28.796 28.796 28.952 -0.156
RESID 10 (E): H 8.729 8.729 8.741 -0.012
RESID 11 (Q): N 120.302 120.302 119.049 1.253
RESID 11 (Q): HA 3.868 3.868 4.063 -0.195
RESID 11 (Q): C 178.318 178.318 178.734 -0.416
RESID 11 (Q): CA 58.384 58.384 58.403 -0.019
RESID 11 (Q): CB 28.885 28.885 29.164 -0.279
RESID 11 (Q): H 7.747 7.747 7.432 0.315
RESID 12 (I): N 119.533 119.533 120.425 -0.892
RESID 12 (I): HA 3.718 3.718 3.967 -0.249
RESID 12 (I): C 177.731 177.731 177.924 -0.193
RESID 12 (I): CA 65.959 65.959 64.814 1.145
RESID 12 (I): CB 37.511 37.511 37.836 -0.324
RESID 12 (I): H 8.456 8.456 8.344 0.112
RESID 13 (A): N 121.161 121.161 122.339 -1.178
RESID 13 (A): HA 4.139 4.139 4.023 0.116
RESID 13 (A): C 181.019 181.019 179.665 1.354
RESID 13 (A): CA 55.123 55.123 55.617 -0.494
RESID 13 (A): CB 17.504 17.504 17.945 -0.441
RESID 13 (A): H 8.018 8.018 8.212 -0.194
RESID 14 (E): N 119.619 119.619 118.538 1.081
RESID 14 (E): HA 4.164 4.164 3.998 0.166
RESID 14 (E): C 180.534 180.534 179.245 1.289
RESID 14 (E): CA 59.124 59.124 58.734 0.390
RESID 14 (E): CB 28.853 28.853 29.032 -0.179
RESID 14 (E): H 7.792 7.792 7.689 0.103
RESID 15 (F): N 120.089 120.089 116.515 3.574
RESID 15 (F): HA 5.064 5.064 4.768 0.296
RESID 15 (F): C 178.700 178.700 177.748 0.952
RESID 15 (F): CA 58.857 58.857 58.805 0.052
RESID 15 (F): CB 37.476 37.476 38.526 -1.050
RESID 15 (F): H 8.587 8.587 8.181 0.406
RESID 16 (K): N 123.715 123.715 121.364 2.351
RESID 16 (K): HA 4.045 4.045 4.479 -0.434
RESID 16 (K): C 179.327 179.327 177.905 1.422
RESID 16 (K): CA 59.870 59.870 59.527 0.343
RESID 16 (K): CB 31.573 31.573 32.281 -0.708
RESID 16 (K): H 9.256 9.256 8.428 0.828
RESID 17 (E): N 120.262 120.262 119.412 0.850
RESID 17 (E): HA 4.156 4.156 4.283 -0.127
RESID 17 (E): C 179.456 179.456 179.032 0.424
RESID 17 (E): CA 59.007 59.007 58.746 0.261
RESID 17 (E): CB 28.809 28.809 28.855 -0.046
RESID 17 (E): H 7.774 7.774 8.092 -0.318
RESID 18 (A): N 122.590 122.590 122.336 0.254
RESID 18 (A): HA 4.315 4.315 4.378 -0.063
RESID 18 (A): C 179.060 179.060 179.368 -0.308
RESID 18 (A): CA 54.829 54.829 54.885 -0.056
RESID 18 (A): CB 17.798 17.798 18.502 -0.704
RESID 18 (A): H 8.001 8.001 8.001 -0.000
RESID 19 (F): N 119.363 119.363 118.971 0.392
RESID 19 (F): HA 3.234 3.234 3.240 -0.006
RESID 19 (F): C 177.290 177.290 177.163 0.127
RESID 19 (F): CA 61.757 61.757 59.032 2.725
RESID 19 (F): CB 39.138 39.138 38.672 0.466
RESID 19 (F): H 8.859 8.859 8.080 0.779
RESID 20 (S): N 112.556 112.556 114.863 -2.307
RESID 20 (S): HA 4.142 4.142 4.042 0.100
RESID 20 (S): C 174.955 174.955 175.921 -0.966
RESID 20 (S): CA 61.007 61.007 61.488 -0.481
RESID 20 (S): CB 62.960 62.960 62.918 0.042
RESID 20 (S): H 7.934 7.934 7.984 -0.050
RESID 21 (L): N 120.816 120.816 122.294 -1.478
RESID 21 (L): HA 4.016 4.016 4.103 -0.087
RESID 21 (L): C 178.010 178.010 177.894 0.116
RESID 21 (L): CA 56.795 56.795 57.514 -0.719
RESID 21 (L): CB 41.132 41.132 42.048 -0.916
RESID 21 (L): H 7.434 7.434 7.629 -0.195
RESID 22 (F): N 115.049 115.049 114.515 0.534
RESID 22 (F): HA 4.244 4.244 4.302 -0.058
RESID 22 (F): C 176.762 176.762 176.603 0.159
RESID 22 (F): CA 59.020 59.020 59.790 -0.770
RESID 22 (F): CB 40.730 40.730 39.106 1.624
RESID 22 (F): H 7.326 7.326 8.077 -0.751
RESID 23 (D): N 117.496 117.496 118.362 -0.866
RESID 23 (D): HA 4.551 4.551 4.682 -0.131
RESID 23 (D): C 177.167 177.167 176.124 1.043
RESID 23 (D): CA 52.041 52.041 54.216 -2.175
RESID 23 (D): CB 38.598 38.598 40.516 -1.918
RESID 23 (D): H 7.851 7.851 7.813 0.038
RESID 24 (K): N 124.470 124.470 125.921 -1.451
RESID 24 (K): HA 3.984 3.984 4.194 -0.210
RESID 24 (K): C 178.127 178.127 177.894 0.233
RESID 24 (K): CA 58.158 58.158 57.657 0.501
RESID 24 (K): CB 32.383 32.383 32.927 -0.544
RESID 24 (K): H 7.687 7.687 8.593 -0.906
RESID 25 (D): N 113.822 113.822 116.894 -3.072
RESID 25 (D): HA 4.606 4.606 4.448 0.158
RESID 25 (D): C 177.687 177.687 177.596 0.091
RESID 25 (D): CA 52.459 52.459 54.501 -2.042
RESID 25 (D): CB 39.191 39.191 40.236 -1.044
RESID 25 (D): H 8.067 8.067 7.848 0.219
RESID 26 (G): N 109.208 109.208 108.457 0.751
RESID 26 (G): C 175.132 175.132 175.013 0.119
RESID 26 (G): CA 46.874 46.874 45.908 0.966
RESID 26 (G): H 7.698 7.698 8.237 -0.539
RESID 27 (D): N 120.603 120.603 119.915 0.688
RESID 27 (D): HA 4.523 4.523 4.593 -0.070
RESID 27 (D): C 177.452 177.452 177.752 -0.300
RESID 27 (D): CA 53.493 53.493 53.375 0.118
RESID 27 (D): CB 40.248 40.248 41.133 -0.885
RESID 27 (D): H 8.397 8.397 8.332 0.065
RESID 28 (G): N 113.187 113.187 109.277 3.910
RESID 28 (G): C 173.679 173.679 173.580 0.099
RESID 28 (G): CA 45.181 45.181 45.236 -0.055
RESID 28 (G): H 10.648 10.648 8.033 2.615
RESID 29 (T): N 112.865 112.865 110.785 2.080
RESID 29 (T): HA 5.310 5.310 5.412 -0.102
RESID 29 (T): C 172.872 172.872 173.425 -0.553
RESID 29 (T): CA 59.764 59.764 60.925 -1.161
RESID 29 (T): CB 72.319 72.319 71.586 0.733
RESID 29 (T): H 8.144 8.144 8.249 -0.105
RESID 30 (I): N 127.035 127.035 127.183 -0.148
RESID 30 (I): HA 4.980 4.980 4.677 0.303
RESID 30 (I): C 176.072 176.072 176.714 -0.642
RESID 30 (I): CA 60.144 60.144 60.493 -0.349
RESID 30 (I): CB 39.302 39.302 37.907 1.395
RESID 30 (I): H 9.821 9.821 9.007 0.814
RESID 31 (T): N 116.509 116.509 119.741 -3.232
RESID 31 (T): HA 4.800 4.800 4.700 0.100
RESID 31 (T): C 176.542 176.542 176.491 0.051
RESID 31 (T): CA 59.396 59.396 61.246 -1.850
RESID 31 (T): CB 72.162 72.162 70.590 1.572
RESID 31 (T): H 8.469 8.469 8.627 -0.158
RESID 32 (T): N 112.790 112.790 115.507 -2.717
RESID 32 (T): HA 3.803 3.803 3.870 -0.067
RESID 32 (T): C 177.188 177.188 176.552 0.636
RESID 32 (T): CA 66.253 66.253 67.010 -0.757
RESID 32 (T): CB 67.459 67.459 68.544 -1.085
RESID 32 (T): H 9.128 9.128 9.007 0.121
RESID 33 (K): N 120.844 120.844 121.383 -0.539
RESID 33 (K): HA 4.148 4.148 4.071 0.077
RESID 33 (K): C 179.880 179.880 178.226 1.654
RESID 33 (K): CA 58.939 58.939 59.032 -0.093
RESID 33 (K): CB 32.235 32.235 32.220 0.015
RESID 33 (K): H 7.695 7.695 8.365 -0.670
RESID 34 (E): N 121.463 121.463 120.799 0.664
RESID 34 (E): HA 4.068 4.068 4.051 0.017
RESID 34 (E): C 179.140 179.140 179.140 0.000
RESID 34 (E): CA 59.139 59.139 59.102 0.037
RESID 34 (E): CB 29.545 29.545 29.535 0.010
RESID 34 (E): H 7.687 7.687 7.574 0.113
RESID 35 (L): N 120.583 120.583 120.540 0.043
RESID 35 (L): HA 4.123 4.123 4.184 -0.061
RESID 35 (L): C 178.934 178.934 178.514 0.420
RESID 35 (L): CA 57.827 57.827 57.394 0.433
RESID 35 (L): CB 42.380 42.380 41.956 0.424
RESID 35 (L): H 8.745 8.745 8.483 0.262
RESID 36 (G): N 128.127 128.127 105.730 22.397
RESID 36 (G): C 175.177 175.177 175.911 -0.734
RESID 36 (G): CA 48.003 48.003 47.512 0.491
RESID 36 (G): H 8.670 8.670 8.128 0.542
RESID 37 (T): N 117.925 117.925 118.311 -0.386
RESID 37 (T): HA 3.938 3.938 3.920 0.018
RESID 37 (T): C 177.137 177.137 175.819 1.318
RESID 37 (T): CA 66.648 66.648 65.914 0.734
RESID 37 (T): CB 68.383 68.383 68.756 -0.373
RESID 37 (T): H 7.930 7.930 7.799 0.131
RESID 38 (V): N 122.046 122.046 121.499 0.547
RESID 38 (V): HA 3.523 3.523 3.663 -0.140
RESID 38 (V): C 179.243 179.243 177.743 1.500
RESID 38 (V): CA 65.962 65.962 66.029 -0.067
RESID 38 (V): CB 31.070 31.070 31.378 -0.308
RESID 38 (V): H 7.643 7.643 7.211 0.432
RESID 39 (M): N 118.442 118.442 117.875 0.567
RESID 39 (M): HA 4.133 4.133 4.067 0.066
RESID 39 (M): C 179.125 179.125 178.200 0.925
RESID 39 (M): CA 58.886 58.886 57.939 0.947
RESID 39 (M): CB 31.211 31.211 31.842 -0.631
RESID 39 (M): H 8.497 8.497 7.870 0.627
RESID 40 (R): N 118.929 118.929 119.319 -0.390
RESID 40 (R): HA 4.833 4.833 4.140 0.693
RESID 40 (R): C 181.224 181.224 179.125 2.099
RESID 40 (R): CA 58.886 58.886 58.974 -0.088
RESID 40 (R): CB 28.835 28.835 30.008 -1.173
RESID 40 (R): H 8.536 8.536 7.923 0.613
RESID 41 (S): N 118.832 118.832 117.195 1.637
RESID 41 (S): HA 4.425 4.425 4.269 0.156
RESID 41 (S): C 174.839 174.839 175.497 -0.658
RESID 41 (S): CA 61.249 61.249 61.472 -0.223
RESID 41 (S): CB 62.464 62.464 62.816 -0.352
RESID 41 (S): H 7.925 7.925 7.779 0.146
RESID 42 (L): N 120.676 120.676 119.896 0.780
RESID 42 (L): HA 4.517 4.517 4.457 0.060
RESID 42 (L): C 177.540 177.540 177.373 0.167
RESID 42 (L): CA 54.232 54.232 54.339 -0.107
RESID 42 (L): CB 41.670 41.670 41.446 0.224
RESID 42 (L): H 7.395 7.395 7.462 -0.067
RESID 43 (G): N 106.840 106.840 107.561 -0.721
RESID 43 (G): C 174.384 174.384 174.062 0.322
RESID 43 (G): CA 45.308 45.308 45.207 0.101
RESID 43 (G): H 7.885 7.885 7.547 0.338
RESID 44 (Q): N 118.414 118.414 122.662 -4.248
RESID 44 (Q): HA 4.502 4.502 4.236 0.266
RESID 44 (Q): C 174.134 174.134 175.350 -1.216
RESID 44 (Q): CA 54.184 54.184 54.792 -0.608
RESID 44 (Q): CB 30.274 30.274 28.887 1.387
RESID 44 (Q): H 7.805 7.805 7.707 0.098
RESID 45 (N): N 116.265 116.265 127.292 -11.027
RESID 45 (N): HA 5.201 5.201 4.877 0.325
RESID 45 (N): CA 50.957 50.957 52.336 -1.379
RESID 45 (N): CB 38.909 38.909 38.231 0.678
RESID 45 (N): H 8.733 8.733 8.277 0.456
RESID 46 (P): HA 4.787 4.787 4.879 -0.092
RESID 46 (P): C 177.745 177.745 176.238 1.507
RESID 46 (P): CA 62.105 62.105 61.925 0.180
RESID 46 (P): CB 31.703 31.703 33.019 -1.316
RESID 47 (T): N 112.958 112.958 111.442 1.516
RESID 47 (T): HA 4.451 4.451 4.557 -0.106
RESID 47 (T): C 175.159 175.159 175.783 -0.624
RESID 47 (T): CA 60.078 60.078 59.889 0.189
RESID 47 (T): CB 71.001 71.001 71.574 -0.573
RESID 47 (T): H 8.767 8.767 8.179 0.588
RESID 48 (E): N 120.607 120.607 124.738 -4.131
RESID 48 (E): HA 4.006 4.006 3.822 0.184
RESID 48 (E): C 178.949 178.949 178.218 0.731
RESID 48 (E): CA 59.741 59.741 59.933 -0.192
RESID 48 (E): CB 28.692 28.692 29.305 -0.613
RESID 48 (E): H 8.824 8.824 9.065 -0.241
RESID 49 (A): N 120.678 120.678 121.467 -0.789
RESID 49 (A): HA 4.119 4.119 4.128 -0.009
RESID 49 (A): C 180.226 180.226 179.294 0.932
RESID 49 (A): CA 54.716 54.716 54.843 -0.127
RESID 49 (A): CB 17.873 17.873 17.942 -0.069
RESID 49 (A): H 8.279 8.279 8.143 0.136
RESID 50 (E): N 118.703 118.703 119.334 -0.631
RESID 50 (E): HA 4.052 4.052 4.216 -0.164
RESID 50 (E): C 180.182 180.182 179.035 1.147
RESID 50 (E): CA 58.857 58.857 59.007 -0.150
RESID 50 (E): CB 29.368 29.368 29.831 -0.463
RESID 50 (E): H 7.712 7.712 7.582 0.130
RESID 51 (L): N 120.420 120.420 118.263 2.157
RESID 51 (L): HA 4.094 4.094 4.361 -0.267
RESID 51 (L): C 178.494 178.494 179.301 -0.807
RESID 51 (L): CA 57.679 57.679 56.100 1.579
RESID 51 (L): CB 42.056 42.056 40.789 1.267
RESID 51 (L): H 8.192 8.192 7.699 0.493
RESID 52 (Q): N 118.200 118.200 120.749 -2.549
RESID 52 (Q): HA 3.838 3.838 4.066 -0.228
RESID 52 (Q): C 178.518 178.518 177.673 0.845
RESID 52 (Q): CA 58.197 58.197 58.841 -0.644
RESID 52 (Q): CB 27.904 27.904 28.319 -0.415
RESID 52 (Q): H 8.212 8.212 7.745 0.467
RESID 53 (D): N 119.922 119.922 117.921 2.001
RESID 53 (D): HA 4.430 4.430 4.479 -0.049
RESID 53 (D): C 178.635 178.635 178.088 0.547
RESID 53 (D): CA 57.262 57.262 56.693 0.569
RESID 53 (D): CB 39.962 39.962 40.428 -0.466
RESID 53 (D): H 8.108 8.108 7.750 0.358
RESID 54 (M): N 119.290 119.290 119.441 -0.151
RESID 54 (M): HA 4.044 4.044 4.125 -0.081
RESID 54 (M): C 178.876 178.876 178.909 -0.033
RESID 54 (M): CA 59.108 59.108 58.914 0.194
RESID 54 (M): CB 32.930 32.930 32.458 0.472
RESID 54 (M): H 7.865 7.865 7.394 0.471
RESID 55 (I): N 118.056 118.056 120.018 -1.962
RESID 55 (I): HA 3.515 3.515 3.633 -0.118
RESID 55 (I): C 177.760 177.760 177.591 0.169
RESID 55 (I): CA 64.480 64.480 65.155 -0.675
RESID 55 (I): CB 36.980 36.980 37.852 -0.872
RESID 55 (I): H 7.710 7.710 7.770 -0.060
RESID 56 (N): N 117.688 117.688 117.980 -0.292
RESID 56 (N): HA 4.392 4.392 4.459 -0.067
RESID 56 (N): C 177.393 177.393 177.447 -0.054
RESID 56 (N): CA 55.586 55.586 55.716 -0.130
RESID 56 (N): CB 37.655 37.655 37.929 -0.274
RESID 56 (N): H 8.606 8.606 7.938 0.668
RESID 57 (E): N 116.316 116.316 117.930 -1.614
RESID 57 (E): HA 4.043 4.043 4.162 -0.118
RESID 57 (E): C 177.569 177.569 178.068 -0.499
RESID 57 (E): CA 58.632 58.632 58.451 0.181
RESID 57 (E): CB 30.099 30.099 29.752 0.347
RESID 57 (E): H 7.580 7.580 7.879 -0.299
RESID 58 (V): N 108.390 108.390 113.462 -5.072
RESID 58 (V): HA 4.482 4.482 4.120 0.362
RESID 58 (V): C 175.749 175.749 176.102 -0.353
RESID 58 (V): CA 60.417 60.417 62.497 -2.080
RESID 58 (V): CB 32.366 32.366 32.370 -0.004
RESID 58 (V): H 7.219 7.219 7.302 -0.083
RESID 59 (D): N 121.728 121.728 120.055 1.673
RESID 59 (D): HA 4.642 4.642 4.711 -0.069
RESID 59 (D): C 176.219 176.219 175.572 0.647
RESID 59 (D): CA 53.468 53.468 54.528 -1.060
RESID 59 (D): CB 39.865 39.865 42.208 -2.343
RESID 59 (D): H 7.674 7.674 7.843 -0.169
RESID 60 (A): N 109.214 109.214 128.995 -19.781
RESID 60 (A): HA 4.216 4.216 4.171 0.045
RESID 60 (A): C 178.626 178.626 178.517 0.109
RESID 60 (A): CA 53.985 53.985 53.722 0.263
RESID 60 (A): CB 19.146 19.146 20.062 -0.916
RESID 60 (A): H 8.481 8.481 8.487 -0.006
RESID 61 (D): N 113.667 113.667 116.349 -2.682
RESID 61 (D): HA 4.623 4.623 4.477 0.146
RESID 61 (D): C 177.848 177.848 177.960 -0.112
RESID 61 (D): CA 52.411 52.411 54.160 -1.749
RESID 61 (D): CB 39.551 39.551 41.014 -1.463
RESID 61 (D): H 8.158 8.158 7.980 0.178
RESID 62 (G): N 108.314 108.314 108.858 -0.544
RESID 62 (G): C 174.933 174.933 175.551 -0.618
RESID 62 (G): CA 46.942 46.942 45.792 1.150
RESID 62 (G): H 7.585 7.585 8.372 -0.787
RESID 63 (N): N 118.384 118.384 118.585 -0.201
RESID 63 (N): HA 4.657 4.657 4.663 -0.006
RESID 63 (N): C 176.835 176.835 176.673 0.162
RESID 63 (N): CA 52.223 52.223 52.874 -0.651
RESID 63 (N): CB 37.366 37.366 38.843 -1.477
RESID 63 (N): H 8.086 8.086 8.697 -0.611
RESID 64 (G): N 113.412 113.412 109.926 3.486
RESID 64 (G): C 173.254 173.254 173.684 -0.430
RESID 64 (G): CA 45.397 45.397 45.757 -0.360
RESID 64 (G): H 10.618 10.618 8.091 2.527
RESID 65 (T): N 108.877 108.877 113.700 -4.823
RESID 65 (T): HA 4.766 4.766 4.748 0.018
RESID 65 (T): C 173.195 173.195 173.426 -0.231
RESID 65 (T): CA 59.301 59.301 60.927 -1.626
RESID 65 (T): CB 71.695 71.695 72.368 -0.673
RESID 65 (T): H 7.684 7.684 8.026 -0.342
RESID 66 (I): N 123.673 123.673 124.721 -1.048
RESID 66 (I): HA 5.190 5.190 4.382 0.808
RESID 66 (I): C 175.529 175.529 175.322 0.207
RESID 66 (I): CA 59.684 59.684 61.327 -1.643
RESID 66 (I): CB 39.417 39.417 38.540 0.877
RESID 66 (I): H 8.912 8.912 8.279 0.633
RESID 67 (D): N 128.135 128.135 127.861 0.274
RESID 67 (D): HA 5.384 5.384 5.127 0.257
RESID 67 (D): C 176.322 176.322 176.759 -0.437
RESID 67 (D): CA 51.843 51.843 53.776 -1.933
RESID 67 (D): CB 41.787 41.787 42.531 -0.744
RESID 67 (D): H 8.824 8.824 8.589 0.235
RESID 68 (F): N 118.627 118.627 122.717 -4.090
RESID 68 (F): HA 4.024 4.024 3.194 0.830
RESID 68 (F): CA 63.170 63.170 62.749 0.421
RESID 68 (F): CB 35.601 35.601 36.811 -1.210
RESID 68 (F): H 8.943 8.943 9.131 -0.188
RESID 69 (P): HA 3.876 3.876 3.922 -0.046
RESID 69 (P): C 180.037 180.037 178.298 1.739
RESID 69 (P): CA 66.392 66.392 65.416 0.976
RESID 69 (P): CB 30.374 30.374 30.892 -0.518
RESID 70 (E): N 117.615 117.615 118.530 -0.915
RESID 70 (E): HA 4.108 4.108 4.232 -0.124
RESID 70 (E): C 178.773 178.773 178.810 -0.037
RESID 70 (E): CA 58.566 58.566 58.023 0.543
RESID 70 (E): CB 29.026 29.026 29.333 -0.307
RESID 70 (E): H 7.969 7.969 7.649 0.320
RESID 71 (F): N 123.460 123.460 122.252 1.208
RESID 71 (F): HA 3.974 3.974 4.131 -0.157
RESID 71 (F): C 177.041 177.041 176.296 0.745
RESID 71 (F): CA 61.027 61.027 61.044 -0.017
RESID 71 (F): CB 39.707 39.707 39.151 0.556
RESID 71 (F): H 8.861 8.861 8.057 0.804
RESID 72 (L): N 118.749 118.749 119.138 -0.389
RESID 72 (L): HA 3.368 3.368 3.261 0.107
RESID 72 (L): C 178.949 178.949 178.928 0.021
RESID 72 (L): CA 57.596 57.596 57.837 -0.241
RESID 72 (L): CB 40.742 40.742 40.227 0.515
RESID 72 (L): H 8.411 8.411 7.791 0.620
RESID 73 (T): N 115.213 115.213 108.603 6.610
RESID 73 (T): HA 3.753 3.753 3.902 -0.149
RESID 73 (T): C 175.955 175.955 176.395 -0.440
RESID 73 (T): CA 66.313 66.313 64.418 1.895
RESID 73 (T): CB 68.075 68.075 68.899 -0.824
RESID 73 (T): H 7.522 7.522 7.506 0.016
RESID 74 (M): N 121.455 121.455 121.882 -0.427
RESID 74 (M): HA 3.773 3.773 4.282 -0.509
RESID 74 (M): C 178.098 178.098 177.168 0.930
RESID 74 (M): CA 58.603 58.603 57.589 1.014
RESID 74 (M): CB 32.905 32.905 32.728 0.177
RESID 74 (M): H 7.783 7.783 7.327 0.456
RESID 75 (M): N 116.557 116.557 117.698 -1.141
RESID 75 (M): HA 3.998 3.998 4.112 -0.114
RESID 75 (M): C 178.700 178.700 177.898 0.802
RESID 75 (M): CA 55.472 55.472 57.821 -2.349
RESID 75 (M): CB 30.693 30.693 30.704 -0.011
RESID 75 (M): H 8.077 8.077 7.995 0.082
RESID 76 (A): N 122.410 122.410 121.659 0.751
RESID 76 (A): HA 4.089 4.089 3.908 0.181
RESID 76 (A): C 179.683 179.683 178.973 0.710
RESID 76 (A): CA 54.376 54.376 54.910 -0.534
RESID 76 (A): CB 17.779 17.779 17.820 -0.041
RESID 76 (A): H 8.303 8.303 7.415 0.888
RESID 77 (R): N 116.451 116.451 117.939 -1.488
RESID 77 (R): HA 4.102 4.102 3.962 0.140
RESID 77 (R): C 177.701 177.701 177.657 0.044
RESID 77 (R): CA 58.042 58.042 59.252 -1.210
RESID 77 (R): CB 30.008 30.008 29.944 0.064
RESID 77 (R): H 7.622 7.622 8.120 -0.498
RESID 78 (K): N 118.021 118.021 118.879 -0.858
RESID 78 (K): HA 4.239 4.239 4.152 0.087
RESID 78 (K): C 177.525 177.525 178.621 -1.096
RESID 78 (K): CA 56.721 56.721 58.538 -1.817
RESID 78 (K): CB 32.213 32.213 32.422 -0.209
RESID 78 (K): H 7.577 7.577 7.525 0.052
RESID 79 (M): N 118.929 118.929 118.397 0.532
RESID 79 (M): HA 4.351 4.351 4.260 0.091
RESID 79 (M): C 176.322 176.322 176.575 -0.253
RESID 79 (M): CA 56.345 56.345 57.749 -1.404
RESID 79 (M): CB 32.946 32.946 33.386 -0.440
RESID 79 (M): H 7.772 7.772 7.769 0.003
RESID 80 (K): N 120.686 120.686 116.221 4.465
RESID 80 (K): HA 4.327 4.327 3.944 0.383
RESID 80 (K): C 176.395 176.395 176.042 0.353
RESID 80 (K): CA 56.144 56.144 57.237 -1.093
RESID 80 (K): CB 32.808 32.808 30.553 2.255
RESID 80 (K): H 7.955 7.955 7.817 0.138
RESID 81 (D): N 121.721 121.721 117.824 3.897
RESID 81 (D): HA 4.689 4.689 4.526 0.163
RESID 81 (D): C 176.644 176.644 177.496 -0.852
RESID 81 (D): CA 54.286 54.286 56.190 -1.904
RESID 81 (D): CB 40.793 40.793 41.288 -0.496
RESID 81 (D): H 8.341 8.341 8.573 -0.232
RESID 82 (T): N 114.594 114.594 114.364 0.230
RESID 82 (T): HA 4.323 4.323 4.219 0.104
RESID 82 (T): C 174.584 174.584 176.158 -1.574
RESID 82 (T): CA 61.955 61.955 65.384 -3.429
RESID 82 (T): CB 69.586 69.586 69.105 0.481
RESID 82 (T): H 8.123 8.123 8.472 -0.349
RESID 83 (D): N 123.126 123.126 122.620 0.506
RESID 83 (D): HA 4.699 4.699 4.314 0.385
RESID 83 (D): C 176.674 176.674 177.755 -1.081
RESID 83 (D): CA 54.491 54.491 56.913 -2.422
RESID 83 (D): CB 41.040 41.040 40.589 0.451
RESID 83 (D): H 8.439 8.439 8.846 -0.407
RESID 84 (S): N 116.982 116.982 114.710 2.272
RESID 84 (S): HA 4.458 4.458 4.079 0.379
RESID 84 (S): C 175.393 175.393 176.253 -0.860
RESID 84 (S): CA 58.943 58.943 61.758 -2.815
RESID 84 (S): CB 63.550 63.550 62.837 0.713
RESID 84 (S): H 8.418 8.418 8.382 0.036
RESID 85 (E): N 122.632 122.632 121.497 1.135
RESID 85 (E): HA 4.211 4.211 4.161 0.050
RESID 85 (E): C 177.716 177.716 178.832 -1.116
RESID 85 (E): CA 58.539 58.539 59.030 -0.491
RESID 85 (E): CB 29.227 29.227 28.763 0.464
RESID 85 (E): H 8.504 8.504 8.070 0.434
RESID 86 (E): N 119.077 119.077 119.123 -0.046
RESID 86 (E): HA 4.061 4.061 3.976 0.085
RESID 86 (E): C 178.885 178.885 179.012 -0.127
RESID 86 (E): CA 59.365 59.365 58.630 0.735
RESID 86 (E): CB 29.065 29.065 28.967 0.098
RESID 86 (E): H 8.333 8.333 7.806 0.527
RESID 87 (E): N 119.138 119.138 121.119 -1.981
RESID 87 (E): HA 4.146 4.146 4.084 0.062
RESID 87 (E): C 179.823 179.823 178.852 0.971
RESID 87 (E): CA 58.910 58.910 58.627 0.283
RESID 87 (E): CB 29.266 29.266 29.360 -0.094
RESID 87 (E): H 8.130 8.130 7.585 0.545
RESID 88 (L): N 122.103 122.103 120.623 1.480
RESID 88 (L): HA 4.391 4.391 4.142 0.249
RESID 88 (L): C 178.905 178.905 178.936 -0.031
RESID 88 (L): CA 57.716 57.716 57.754 -0.038
RESID 88 (L): CB 41.861 41.861 42.051 -0.190
RESID 88 (L): H 8.152 8.152 8.025 0.127
RESID 89 (R): N 120.092 120.092 117.889 2.203
RESID 89 (R): HA 4.050 4.050 4.037 0.013
RESID 89 (R): C 179.507 179.507 179.020 0.487
RESID 89 (R): CA 59.411 59.411 59.382 0.029
RESID 89 (R): CB 29.460 29.460 29.845 -0.385
RESID 89 (R): H 8.499 8.499 8.451 0.048
RESID 90 (E): N 119.315 119.315 120.538 -1.223
RESID 90 (E): HA 4.167 4.167 4.156 0.011
RESID 90 (E): C 178.068 178.068 177.763 0.305
RESID 90 (E): CA 58.590 58.590 59.090 -0.500
RESID 90 (E): CB 28.929 28.929 29.187 -0.258
RESID 90 (E): H 8.040 8.040 8.092 -0.052
RESID 91 (A): N 121.794 121.794 121.769 0.025
RESID 91 (A): HA 4.211 4.211 4.220 -0.009
RESID 91 (A): C 179.855 179.855 179.713 0.142
RESID 91 (A): CA 54.726 54.726 54.684 0.042
RESID 91 (A): CB 17.570 17.570 18.357 -0.787
RESID 91 (A): H 7.996 7.996 7.629 0.367
RESID 92 (F): N 119.368 119.368 119.601 -0.233
RESID 92 (F): HA 3.130 3.130 3.533 -0.403
RESID 92 (F): C 176.454 176.454 176.644 -0.190
RESID 92 (F): CA 61.232 61.232 60.846 0.386
RESID 92 (F): CB 38.927 38.927 39.313 -0.386
RESID 92 (F): H 8.360 8.360 8.423 -0.063
RESID 93 (R): N 117.178 117.178 120.271 -3.093
RESID 93 (R): HA 3.865 3.865 3.888 -0.023
RESID 93 (R): C 178.421 178.421 178.143 0.278
RESID 93 (R): CA 58.841 58.841 59.323 -0.482
RESID 93 (R): CB 29.906 29.906 30.113 -0.207
RESID 93 (R): H 7.895 7.895 7.632 0.263
RESID 94 (V): N 115.719 115.719 117.574 -1.855
RESID 94 (V): HA 3.600 3.600 3.602 -0.002
RESID 94 (V): C 177.334 177.334 177.548 -0.214
RESID 94 (V): CA 65.032 65.032 65.432 -0.400
RESID 94 (V): CB 31.544 31.544 31.627 -0.083
RESID 94 (V): H 7.541 7.541 7.503 0.038
RESID 95 (E): N 117.921 117.921 116.585 1.336
RESID 95 (E): HA 4.008 4.008 4.162 -0.154
RESID 95 (E): C 176.953 176.953 177.009 -0.056
RESID 95 (E): CA 58.256 58.256 57.548 0.708
RESID 95 (E): CB 28.687 28.687 30.311 -1.624
RESID 95 (E): H 7.011 7.011 7.616 -0.605
RESID 96 (D): N 117.365 117.365 119.678 -2.313
RESID 96 (D): HA 4.450 4.450 4.923 -0.473
RESID 96 (D): C 177.202 177.202 175.840 1.362
RESID 96 (D): CA 51.473 51.473 52.656 -1.183
RESID 96 (D): CB 38.074 38.074 39.626 -1.552
RESID 96 (D): H 7.626 7.626 7.815 -0.189
RESID 97 (K): N 124.733 124.733 122.416 2.317
RESID 97 (K): HA 3.901 3.901 4.012 -0.111
RESID 97 (K): C 178.333 178.333 177.913 0.420
RESID 97 (K): CA 58.605 58.605 58.021 0.584
RESID 97 (K): CB 32.430 32.430 32.267 0.163
RESID 97 (K): H 7.357 7.357 7.644 -0.287
RESID 98 (D): N 114.048 114.048 116.445 -2.397
RESID 98 (D): HA 4.568 4.568 4.461 0.107
RESID 98 (D): C 177.775 177.775 177.382 0.393
RESID 98 (D): CA 52.657 52.657 53.617 -0.960
RESID 98 (D): CB 39.593 39.593 39.824 -0.231
RESID 98 (D): H 8.352 8.352 7.799 0.553
RESID 99 (G): N 109.454 109.454 108.575 0.879
RESID 99 (G): C 175.082 175.082 175.465 -0.383
RESID 99 (G): CA 46.827 46.827 46.108 0.719
RESID 99 (G): H 7.828 7.828 7.597 0.231
RESID 100 (N): N 119.607 119.607 118.983 0.624
RESID 100 (N): HA 4.635 4.635 4.610 0.025
RESID 100 (N): C 175.969 175.969 176.681 -0.712
RESID 100 (N): CA 52.483 52.483 52.721 -0.238
RESID 100 (N): CB 37.881 37.881 39.161 -1.280
RESID 100 (N): H 8.334 8.334 8.422 -0.088
RESID 101 (G): N 113.007 113.007 108.340 4.667
RESID 101 (G): C 172.314 172.314 173.037 -0.723
RESID 101 (G): CA 44.682 44.682 45.200 -0.518
RESID 101 (G): H 10.640 10.640 8.604 2.036
RESID 102 (Y): N 115.913 115.913 114.627 1.286
RESID 102 (Y): HA 5.186 5.186 5.548 -0.362
RESID 102 (Y): C 174.736 174.736 173.576 1.160
RESID 102 (Y): CA 55.662 55.662 55.560 0.102
RESID 102 (Y): CB 42.801 42.801 40.808 1.993
RESID 102 (Y): H 7.610 7.610 7.972 -0.362
RESID 103 (I): N 127.698 127.698 123.462 4.236
RESID 103 (I): HA 4.816 4.816 4.644 0.172
RESID 103 (I): C 175.634 175.634 175.857 -0.223
RESID 103 (I): CA 60.438 60.438 60.430 0.008
RESID 103 (I): CB 38.919 38.919 39.586 -0.667
RESID 103 (I): H 10.228 10.228 8.408 1.820
RESID 104 (S): N 123.581 123.581 120.574 3.007
RESID 104 (S): HA 4.849 4.849 5.172 -0.323
RESID 104 (S): C 175.191 175.191 174.733 0.458
RESID 104 (S): CA 55.499 55.499 55.239 0.260
RESID 104 (S): CB 66.371 66.371 65.832 0.539
RESID 104 (S): H 8.947 8.947 8.022 0.925
RESID 105 (A): N 122.829 122.829 124.736 -1.907
RESID 105 (A): HA 3.929 3.929 4.017 -0.088
RESID 105 (A): C 179.272 179.272 179.008 0.264
RESID 105 (A): CA 55.660 55.660 55.931 -0.271
RESID 105 (A): CB 17.683 17.683 18.720 -1.037
RESID 105 (A): H 9.251 9.251 9.050 0.201
RESID 106 (A): N 118.442 118.442 120.952 -2.510
RESID 106 (A): HA 4.037 4.037 3.971 0.066
RESID 106 (A): C 181.180 181.180 179.142 2.038
RESID 106 (A): CA 54.841 54.841 54.739 0.102
RESID 106 (A): CB 18.043 18.043 17.972 0.071
RESID 106 (A): H 8.209 8.209 8.581 -0.372
RESID 107 (E): N 118.406 118.406 118.542 -0.136
RESID 107 (E): HA 3.992 3.992 4.071 -0.079
RESID 107 (E): C 179.272 179.272 178.724 0.548
RESID 107 (E): CA 59.141 59.141 58.727 0.414
RESID 107 (E): CB 28.756 28.756 29.387 -0.631
RESID 107 (E): H 7.752 7.752 7.816 -0.064
RESID 108 (L): N 122.413 122.413 120.031 2.382
RESID 108 (L): HA 4.072 4.072 4.010 0.062
RESID 108 (L): C 178.553 178.553 178.963 -0.410
RESID 108 (L): CA 57.292 57.292 57.714 -0.422
RESID 108 (L): CB 41.443 41.443 41.688 -0.245
RESID 108 (L): H 8.793 8.793 8.005 0.788
RESID 109 (R): N 118.074 118.074 118.759 -0.685
RESID 109 (R): HA 3.857 3.857 4.006 -0.149
RESID 109 (R): C 179.140 179.140 178.887 0.253
RESID 109 (R): CA 59.786 59.786 58.598 1.188
RESID 109 (R): CB 29.824 29.824 29.579 0.245
RESID 109 (R): H 8.421 8.421 8.000 0.421
RESID 110 (I): N 120.191 120.191 117.349 2.842
RESID 110 (I): HA 3.787 3.787 4.210 -0.423
RESID 110 (I): C 177.804 177.804 178.255 -0.451
RESID 110 (I): CA 64.553 64.553 63.590 0.963
RESID 110 (I): CB 38.058 38.058 37.615 0.442
RESID 110 (I): H 7.401 7.401 7.279 0.122
RESID 111 (V): N 120.330 120.330 121.586 -1.256
RESID 111 (V): HA 3.763 3.763 3.546 0.217
RESID 111 (V): C 178.802 178.802 178.267 0.535
RESID 111 (V): CA 65.690 65.690 66.467 -0.777
RESID 111 (V): CB 31.592 31.592 31.532 0.060
RESID 111 (V): H 7.907 7.907 7.459 0.448
RESID 112 (M): N 116.794 116.794 117.389 -0.595
RESID 112 (M): HA 4.396 4.396 4.329 0.067
RESID 112 (M): C 178.890 178.890 178.586 0.304
RESID 112 (M): CA 56.719 56.719 57.028 -0.309
RESID 112 (M): CB 30.384 30.384 31.471 -1.087
RESID 112 (M): H 8.355 8.355 8.471 -0.116
RESID 113 (T): N 117.282 117.282 112.371 4.911
RESID 113 (T): HA 4.187 4.187 4.222 -0.035
RESID 113 (T): C 178.112 178.112 176.755 1.357
RESID 113 (T): CA 65.902 65.902 65.227 0.675
RESID 113 (T): CB 68.642 68.642 68.483 0.159
RESID 113 (T): H 8.314 8.314 7.989 0.325
RESID 114 (N): N 122.220 122.220 119.483 2.737
RESID 114 (N): HA 4.592 4.592 4.531 0.061
RESID 114 (N): C 176.644 176.644 176.719 -0.075
RESID 114 (N): CA 55.154 55.154 54.821 0.333
RESID 114 (N): CB 37.596 37.596 38.887 -1.291
RESID 114 (N): H 8.483 8.483 7.941 0.542
RESID 115 (R): N 117.970 117.970 119.050 -1.080
RESID 115 (R): HA 4.429 4.429 4.323 0.106
RESID 115 (R): C 176.366 176.366 177.037 -0.671
RESID 115 (R): CA 56.399 56.399 56.939 -0.540
RESID 115 (R): CB 30.500 30.500 30.800 -0.300
RESID 115 (R): H 7.776 7.776 7.735 0.041
RESID 116 (G): N 107.547 107.547 106.343 1.204
RESID 116 (G): C 174.384 174.384 174.546 -0.162
RESID 116 (G): CA 45.207 45.207 45.057 0.150
RESID 116 (G): H 7.968 7.968 7.836 0.132
RESID 117 (E): N 119.975 119.975 121.821 -1.846
RESID 117 (E): HA 4.406 4.406 4.666 -0.260
RESID 117 (E): C 175.558 175.558 174.919 0.639
RESID 117 (E): CA 55.177 55.177 54.815 0.362
RESID 117 (E): CB 30.400 30.400 31.938 -1.538
RESID 117 (E): H 7.934 7.934 8.255 -0.321
RESID 118 (K): N 124.035 124.035 118.556 5.479
RESID 118 (K): HA 4.404 4.404 4.449 -0.045
RESID 118 (K): C 175.441 175.441 174.751 0.690
RESID 118 (K): CA 55.267 55.267 55.953 -0.686
RESID 118 (K): CB 31.850 31.850 33.478 -1.628
RESID 118 (K): H 8.626 8.626 8.231 0.395
RESID 119 (L): N 124.745 124.745 124.282 0.463
RESID 119 (L): HA 4.770 4.770 4.670 0.100
RESID 119 (L): C 178.127 178.127 176.426 1.701
RESID 119 (L): CA 53.839 53.839 53.093 0.746
RESID 119 (L): CB 44.323 44.323 45.126 -0.803
RESID 119 (L): H 8.140 8.140 8.332 -0.192
RESID 120 (T): N 114.555 114.555 115.513 -0.958
RESID 120 (T): HA 4.477 4.477 4.343 0.134
RESID 120 (T): C 175.514 175.514 175.501 0.013
RESID 120 (T): CA 60.613 60.613 62.718 -2.105
RESID 120 (T): CB 70.902 70.902 69.989 0.913
RESID 120 (T): H 9.220 9.220 8.271 0.949
RESID 121 (D): N 121.128 121.128 123.047 -1.919
RESID 121 (D): HA 4.228 4.228 4.229 -0.001
RESID 121 (D): C 178.655 178.655 178.280 0.375
RESID 121 (D): CA 57.752 57.752 58.016 -0.264
RESID 121 (D): CB 39.315 39.315 40.964 -1.649
RESID 121 (D): H 8.921 8.921 8.867 0.054
RESID 122 (E): N 119.266 119.266 118.575 0.691
RESID 122 (E): HA 4.119 4.119 4.042 0.077
RESID 122 (E): C 179.184 179.184 178.458 0.726
RESID 122 (E): CA 59.772 59.772 59.266 0.506
RESID 122 (E): CB 28.866 28.866 29.474 -0.608
RESID 122 (E): H 8.712 8.712 8.489 0.223
RESID 123 (E): N 120.455 120.455 117.377 3.078
RESID 123 (E): HA 4.023 4.023 4.139 -0.116
RESID 123 (E): C 180.123 180.123 178.892 1.231
RESID 123 (E): CA 59.090 59.090 58.640 0.450
RESID 123 (E): CB 30.213 30.213 29.389 0.824
RESID 123 (E): H 7.763 7.763 8.516 -0.753
RESID 124 (V): N 121.726 121.726 115.340 6.386
RESID 124 (V): HA 3.607 3.607 3.958 -0.351
RESID 124 (V): C 177.337 177.337 176.807 0.530
RESID 124 (V): CA 66.732 66.732 65.713 1.019
RESID 124 (V): CB 31.042 31.042 31.158 -0.116
RESID 124 (V): H 8.119 8.119 7.973 0.146
RESID 125 (D): N 119.880 119.880 121.172 -1.292
RESID 125 (D): HA 4.351 4.351 4.435 -0.084
RESID 125 (D): C 179.323 179.323 178.395 0.928
RESID 125 (D): CA 57.375 57.375 57.705 -0.330
RESID 125 (D): CB 40.112 40.112 40.253 -0.141
RESID 125 (D): H 8.051 8.051 7.831 0.220
RESID 126 (E): N 119.798 119.798 119.915 -0.117
RESID 126 (E): HA 4.021 4.021 4.084 -0.063
RESID 126 (E): C 177.966 177.966 178.556 -0.590
RESID 126 (E): CA 58.973 58.973 59.446 -0.473
RESID 126 (E): CB 29.084 29.084 29.658 -0.574
RESID 126 (E): H 8.047 8.047 7.505 0.542
RESID 127 (M): N 119.443 119.443 117.907 1.536
RESID 127 (M): HA 4.137 4.137 4.204 -0.067
RESID 127 (M): C 179.859 179.859 178.967 0.892
RESID 127 (M): CA 59.137 59.137 57.724 1.413
RESID 127 (M): CB 32.239 32.239 31.892 0.347
RESID 127 (M): H 7.795 7.795 7.357 0.438
RESID 128 (I): N 120.667 120.667 117.912 2.755
RESID 128 (I): HA 3.521 3.521 3.689 -0.168
RESID 128 (I): C 177.657 177.657 177.687 -0.030
RESID 128 (I): CA 63.812 63.812 64.477 -0.665
RESID 128 (I): CB 35.987 35.987 36.795 -0.808
RESID 128 (I): H 8.158 8.158 8.097 0.061
RESID 129 (R): N 119.725 119.725 119.711 0.014
RESID 129 (R): HA 4.069 4.069 4.484 -0.415
RESID 129 (R): C 178.920 178.920 178.115 0.805
RESID 129 (R): CA 59.615 59.615 58.199 1.417
RESID 129 (R): CB 29.882 29.882 29.727 0.155
RESID 129 (R): H 8.270 8.270 7.752 0.518
RESID 130 (E): N 115.236 115.236 117.186 -1.950
RESID 130 (E): HA 4.094 4.094 4.106 -0.012
RESID 130 (E): C 177.349 177.349 177.127 0.222
RESID 130 (E): CA 57.900 57.900 58.944 -1.044
RESID 130 (E): CB 29.823 29.823 29.691 0.132
RESID 130 (E): H 7.953 7.953 7.884 0.069
RESID 131 (T): N 112.585 112.585 110.951 1.634
RESID 131 (T): HA 4.239 4.239 4.795 -0.556
RESID 131 (T): C 174.149 174.149 174.196 -0.047
RESID 131 (T): CA 62.887 62.887 62.442 0.445
RESID 131 (T): CB 69.337 69.337 70.524 -1.187
RESID 131 (T): H 7.465 7.465 7.292 0.173
RESID 132 (D): N 121.237 121.237 123.071 -1.834
RESID 132 (D): HA 4.478 4.478 4.716 -0.238
RESID 132 (D): C 175.777 175.777 176.713 -0.936
RESID 132 (D): CA 53.954 53.954 53.741 0.213
RESID 132 (D): CB 40.440 40.440 41.358 -0.917
RESID 132 (D): H 8.070 8.070 8.270 -0.200
RESID 133 (I): N 127.244 127.244 125.201 2.043
RESID 133 (I): HA 3.976 3.976 4.084 -0.108
RESID 133 (I): C 177.628 177.628 176.192 1.436
RESID 133 (I): CA 62.866 62.866 62.013 0.853
RESID 133 (I): CB 38.478 38.478 38.438 0.040
RESID 133 (I): H 8.345 8.345 8.503 -0.158
RESID 134 (D): N 116.893 116.893 119.217 -2.324
RESID 134 (D): HA 4.533 4.533 4.561 -0.028
RESID 134 (D): C 178.259 178.259 177.240 1.019
RESID 134 (D): CA 53.543 53.543 54.221 -0.678
RESID 134 (D): CB 39.838 39.838 40.779 -0.941
RESID 134 (D): H 8.297 8.297 7.886 0.411
RESID 135 (G): N 108.287 108.287 108.542 -0.255
RESID 135 (G): C 175.250 175.250 175.338 -0.088
RESID 135 (G): CA 47.097 47.097 46.033 1.063
RESID 135 (G): H 7.623 7.623 8.095 -0.472
RESID 136 (D): N 120.541 120.541 119.905 0.636
RESID 136 (D): HA 4.480 4.480 4.572 -0.092
RESID 136 (D): C 177.584 177.584 177.545 0.039
RESID 136 (D): CA 53.375 53.375 53.220 0.155
RESID 136 (D): CB 39.893 39.893 40.887 -0.994
RESID 136 (D): H 8.290 8.290 8.200 0.090
RESID 137 (G): N 112.490 112.490 108.416 4.074
RESID 137 (G): C 172.828 172.828 172.865 -0.037
RESID 137 (G): CA 45.470 45.470 45.398 0.073
RESID 137 (G): H 10.224 10.224 8.382 1.842
RESID 138 (Q): N 115.266 115.266 119.058 -3.792
RESID 138 (Q): HA 4.869 4.869 5.345 -0.476
RESID 138 (Q): C 174.677 174.677 174.621 0.056
RESID 138 (Q): CA 52.786 52.786 54.005 -1.219
RESID 138 (Q): CB 31.743 31.743 32.590 -0.847
RESID 138 (Q): H 7.992 7.992 8.135 -0.143
RESID 139 (V): N 125.667 125.667 127.056 -1.389
RESID 139 (V): HA 5.112 5.112 4.623 0.489
RESID 139 (V): C 175.763 175.763 175.187 0.576
RESID 139 (V): CA 61.679 61.679 61.357 0.322
RESID 139 (V): CB 33.532 33.532 32.141 1.391
RESID 139 (V): H 9.227 9.227 8.787 0.440
RESID 140 (N): N 128.431 128.431 126.216 2.215
RESID 140 (N): HA 5.274 5.274 5.701 -0.427
RESID 140 (N): C 175.079 175.079 176.251 -1.172
RESID 140 (N): CA 50.666 50.666 51.539 -0.873
RESID 140 (N): CB 38.227 38.227 41.669 -3.442
RESID 140 (N): H 9.360 9.360 8.662 0.698
RESID 141 (Y): N 119.146 119.146 121.272 -2.126
RESID 141 (Y): HA 3.386 3.386 4.061 -0.675
RESID 141 (Y): C 176.092 176.092 177.759 -1.667
RESID 141 (Y): CA 62.058 62.058 62.271 -0.213
RESID 141 (Y): CB 37.359 37.359 38.602 -1.243
RESID 141 (Y): H 8.451 8.451 9.112 -0.661
RESID 142 (E): N 118.431 118.431 119.853 -1.422
RESID 142 (E): HA 3.682 3.682 3.999 -0.317
RESID 142 (E): C 180.226 180.226 178.168 2.058
RESID 142 (E): CA 60.083 60.083 59.640 0.443
RESID 142 (E): CB 28.546 28.546 29.139 -0.593
RESID 142 (E): H 8.097 8.097 8.389 -0.292
RESID 143 (E): N 120.068 120.068 117.779 2.289
RESID 143 (E): HA 3.990 3.990 4.192 -0.202
RESID 143 (E): C 179.060 179.060 177.982 1.078
RESID 143 (E): CA 58.574 58.574 59.171 -0.597
RESID 143 (E): CB 29.182 29.182 29.860 -0.678
RESID 143 (E): H 8.667 8.667 8.270 0.397
RESID 144 (F): N 123.392 123.392 121.608 1.784
RESID 144 (F): HA 3.967 3.967 4.467 -0.500
RESID 144 (F): C 176.982 176.982 177.718 -0.736
RESID 144 (F): CA 61.446 61.446 60.816 0.629
RESID 144 (F): CB 39.695 39.695 40.117 -0.422
RESID 144 (F): H 8.731 8.731 8.796 -0.065
RESID 145 (V): N 119.201 119.201 119.938 -0.737
RESID 145 (V): HA 3.193 3.193 3.513 -0.320
RESID 145 (V): C 179.228 179.228 177.376 1.852
RESID 145 (V): CA 66.662 66.662 66.380 0.282
RESID 145 (V): CB 31.284 31.284 31.199 0.085
RESID 145 (V): H 8.671 8.671 7.693 0.978
RESID 146 (Q): N 119.252 119.252 117.958 1.294
RESID 146 (Q): HA 3.916 3.916 3.988 -0.072
RESID 146 (Q): C 177.825 177.825 178.134 -0.309
RESID 146 (Q): CA 58.567 58.567 59.353 -0.786
RESID 146 (Q): CB 27.820 27.820 28.237 -0.417
RESID 146 (Q): H 7.767 7.767 7.709 0.058
RESID 147 (R): N 118.529 118.529 118.741 -0.212
RESID 147 (R): HA 4.172 4.172 4.205 -0.033
RESID 147 (R): C 178.112 178.112 178.549 -0.437
RESID 147 (R): CA 57.509 57.509 58.464 -0.955
RESID 147 (R): CB 30.114 30.114 29.533 0.581
RESID 147 (R): H 7.628 7.628 7.591 0.037
RESID 148 (M): N 115.755 115.755 116.698 -0.943
RESID 148 (M): HA 4.304 4.304 4.321 -0.017
RESID 148 (M): C 177.628 177.628 177.915 -0.287
RESID 148 (M): CA 55.489 55.489 57.476 -1.987
RESID 148 (M): CB 31.773 31.773 32.569 -0.796
RESID 148 (M): H 8.003 8.003 7.649 0.354
RESID 149 (T): N 110.062 110.062 113.813 -3.751
RESID 149 (T): HA 4.349 4.349 4.186 0.163
RESID 149 (T): C 174.149 174.149 174.421 -0.272
RESID 149 (T): CA 61.775 61.775 64.836 -3.061
RESID 149 (T): CB 69.780 69.780 69.556 0.223
RESID 149 (T): H 7.682 7.682 7.625 0.057
RESID 150 (A): N 126.503 126.503 120.868 5.635
RESID 150 (A): HA 4.330 4.330 4.591 -0.261
RESID 150 (A): CA 52.535 52.535 51.267 1.268
RESID 150 (A): CB 18.734 18.734 20.581 -1.847
RESID 150 (A): H 7.651 7.651 7.886 -0.235
N HA C CA CB H
RESID 3 (M): 2.290 0.360 -0.444 -2.986 1.163 0.468
RESID 4 (A): 4.164 0.003 -0.252 -0.367 0.223 0.802
RESID 5 (D): -2.904 -0.167 -1.295 -0.901 -1.450 0.523
RESID 6 (Q): 0.275 0.114 -0.844 -0.323 0.846 0.051
RESID 7 (L): -0.192 0.198 0.365 -0.761 0.706 0.202
RESID 8 (T): 3.024 -0.195 0.462 0.484 0.329 0.799
RESID 9 (E): -0.858 -0.165 0.833 0.445 -0.684 -0.012
RESID 10 (E): 1.262 0.031 0.085 0.342 -0.156 -0.012
RESID 11 (Q): 1.253 -0.195 -0.416 -0.019 -0.279 0.315
RESID 12 (I): -0.892 -0.249 -0.193 1.145 -0.324 0.112
RESID 13 (A): -1.178 0.116 1.354 -0.494 -0.441 -0.194
RESID 14 (E): 1.081 0.166 1.289 0.390 -0.179 0.103
RESID 15 (F): 3.574 0.296 0.952 0.052 -1.050 0.406
RESID 16 (K): 2.351 -0.434 1.422 0.343 -0.708 0.828
RESID 17 (E): 0.850 -0.127 0.424 0.261 -0.046 -0.318
RESID 18 (A): 0.254 -0.063 -0.308 -0.056 -0.704 -0.000
RESID 19 (F): 0.392 -0.006 0.127 2.725 0.466 0.779
RESID 20 (S): -2.307 0.100 -0.966 -0.481 0.042 -0.050
RESID 21 (L): -1.478 -0.087 0.116 -0.719 -0.916 -0.195
RESID 22 (F): 0.534 -0.058 0.159 -0.770 1.624 -0.751
RESID 23 (D): -0.866 -0.131 1.043 -2.175 -1.918 0.038
RESID 24 (K): -1.451 -0.210 0.233 0.501 -0.544 -0.906
RESID 25 (D): -3.072 0.158 0.091 -2.042 -1.044 0.219
RESID 26 (G): 0.751 ----- 0.119 0.966 ----- -0.539
RESID 27 (D): 0.688 -0.070 -0.300 0.118 -0.885 0.065
RESID 28 (G): 3.910 ----- 0.099 -0.055 ----- 2.615
RESID 29 (T): 2.080 -0.102 -0.553 -1.161 0.733 -0.105
RESID 30 (I): -0.148 0.303 -0.642 -0.349 1.395 0.814
RESID 31 (T): -3.232 0.100 0.051 -1.850 1.572 -0.158
RESID 32 (T): -2.717 -0.067 0.636 -0.757 -1.085 0.121
RESID 33 (K): -0.539 0.077 1.654 -0.093 0.015 -0.670
RESID 34 (E): 0.664 0.017 0.000 0.037 0.010 0.113
RESID 35 (L): 0.043 -0.061 0.420 0.433 0.424 0.262
RESID 36 (G): 22.397 ----- -0.734 0.491 ----- 0.542
RESID 37 (T): -0.386 0.018 1.318 0.734 -0.373 0.131
RESID 38 (V): 0.547 -0.140 1.500 -0.067 -0.308 0.432
RESID 39 (M): 0.567 0.066 0.925 0.947 -0.631 0.627
RESID 40 (R): -0.390 0.693 2.099 -0.088 -1.173 0.613
RESID 41 (S): 1.637 0.156 -0.658 -0.223 -0.352 0.146
RESID 42 (L): 0.780 0.060 0.167 -0.107 0.224 -0.067
RESID 43 (G): -0.721 ----- 0.322 0.101 ----- 0.338
RESID 44 (Q): -4.248 0.266 -1.216 -0.608 1.387 0.098
RESID 45 (N): -11.027 0.325 ----- -1.379 0.678 0.456
RESID 46 (P): ----- -0.092 1.507 0.180 -1.316 -----
RESID 47 (T): 1.516 -0.106 -0.624 0.189 -0.573 0.588
RESID 48 (E): -4.131 0.184 0.731 -0.192 -0.613 -0.241
RESID 49 (A): -0.789 -0.009 0.932 -0.127 -0.069 0.136
RESID 50 (E): -0.631 -0.164 1.147 -0.150 -0.463 0.130
RESID 51 (L): 2.157 -0.267 -0.807 1.579 1.267 0.493
RESID 52 (Q): -2.549 -0.228 0.845 -0.644 -0.415 0.467
RESID 53 (D): 2.001 -0.049 0.547 0.569 -0.466 0.358
RESID 54 (M): -0.151 -0.081 -0.033 0.194 0.472 0.471
RESID 55 (I): -1.962 -0.118 0.169 -0.675 -0.872 -0.060
RESID 56 (N): -0.292 -0.067 -0.054 -0.130 -0.274 0.668
RESID 57 (E): -1.614 -0.118 -0.499 0.181 0.347 -0.299
RESID 58 (V): -5.072 0.362 -0.353 -2.080 -0.004 -0.083
RESID 59 (D): 1.673 -0.069 0.647 -1.060 -2.343 -0.169
RESID 60 (A): -19.781 0.045 0.109 0.263 -0.916 -0.006
RESID 61 (D): -2.682 0.146 -0.112 -1.749 -1.463 0.178
RESID 62 (G): -0.544 ----- -0.618 1.150 ----- -0.787
RESID 63 (N): -0.201 -0.006 0.162 -0.651 -1.477 -0.611
RESID 64 (G): 3.486 ----- -0.430 -0.360 ----- 2.527
RESID 65 (T): -4.823 0.018 -0.231 -1.626 -0.673 -0.342
RESID 66 (I): -1.048 0.808 0.207 -1.643 0.877 0.633
RESID 67 (D): 0.274 0.257 -0.437 -1.933 -0.744 0.235
RESID 68 (F): -4.090 0.830 ----- 0.421 -1.210 -0.188
RESID 69 (P): ----- -0.046 1.739 0.976 -0.518 -----
RESID 70 (E): -0.915 -0.124 -0.037 0.543 -0.307 0.320
RESID 71 (F): 1.208 -0.157 0.745 -0.017 0.556 0.804
RESID 72 (L): -0.389 0.107 0.021 -0.241 0.515 0.620
RESID 73 (T): 6.610 -0.149 -0.440 1.895 -0.824 0.016
RESID 74 (M): -0.427 -0.509 0.930 1.014 0.177 0.456
RESID 75 (M): -1.141 -0.114 0.802 -2.349 -0.011 0.082
RESID 76 (A): 0.751 0.181 0.710 -0.534 -0.041 0.888
RESID 77 (R): -1.488 0.140 0.044 -1.210 0.064 -0.498
RESID 78 (K): -0.858 0.087 -1.096 -1.817 -0.209 0.052
RESID 79 (M): 0.532 0.091 -0.253 -1.404 -0.440 0.003
RESID 80 (K): 4.465 0.383 0.353 -1.093 2.255 0.138
RESID 81 (D): 3.897 0.163 -0.852 -1.904 -0.496 -0.232
RESID 82 (T): 0.230 0.104 -1.574 -3.429 0.481 -0.349
RESID 83 (D): 0.506 0.385 -1.081 -2.422 0.451 -0.407
RESID 84 (S): 2.272 0.379 -0.860 -2.815 0.713 0.036
RESID 85 (E): 1.135 0.050 -1.116 -0.491 0.464 0.434
RESID 86 (E): -0.046 0.085 -0.127 0.735 0.098 0.527
RESID 87 (E): -1.981 0.062 0.971 0.283 -0.094 0.545
RESID 88 (L): 1.480 0.249 -0.031 -0.038 -0.190 0.127
RESID 89 (R): 2.203 0.013 0.487 0.029 -0.385 0.048
RESID 90 (E): -1.223 0.011 0.305 -0.500 -0.258 -0.052
RESID 91 (A): 0.025 -0.009 0.142 0.042 -0.787 0.367
RESID 92 (F): -0.233 -0.403 -0.190 0.386 -0.386 -0.063
RESID 93 (R): -3.093 -0.023 0.278 -0.482 -0.207 0.263
RESID 94 (V): -1.855 -0.002 -0.214 -0.400 -0.083 0.038
RESID 95 (E): 1.336 -0.154 -0.056 0.708 -1.624 -0.605
RESID 96 (D): -2.313 -0.473 1.362 -1.183 -1.552 -0.189
RESID 97 (K): 2.317 -0.111 0.420 0.584 0.163 -0.287
RESID 98 (D): -2.397 0.107 0.393 -0.960 -0.231 0.553
RESID 99 (G): 0.879 ----- -0.383 0.719 ----- 0.231
RESID 100 (N): 0.624 0.025 -0.712 -0.238 -1.280 -0.088
RESID 101 (G): 4.667 ----- -0.723 -0.518 ----- 2.036
RESID 102 (Y): 1.286 -0.362 1.160 0.102 1.993 -0.362
RESID 103 (I): 4.236 0.172 -0.223 0.008 -0.667 1.820
RESID 104 (S): 3.007 -0.323 0.458 0.260 0.539 0.925
RESID 105 (A): -1.907 -0.088 0.264 -0.271 -1.037 0.201
RESID 106 (A): -2.510 0.066 2.038 0.102 0.071 -0.372
RESID 107 (E): -0.136 -0.079 0.548 0.414 -0.631 -0.064
RESID 108 (L): 2.382 0.062 -0.410 -0.422 -0.245 0.788
RESID 109 (R): -0.685 -0.149 0.253 1.188 0.245 0.421
RESID 110 (I): 2.842 -0.423 -0.451 0.963 0.442 0.122
RESID 111 (V): -1.256 0.217 0.535 -0.777 0.060 0.448
RESID 112 (M): -0.595 0.067 0.304 -0.309 -1.087 -0.116
RESID 113 (T): 4.911 -0.035 1.357 0.675 0.159 0.325
RESID 114 (N): 2.737 0.061 -0.075 0.333 -1.291 0.542
RESID 115 (R): -1.080 0.106 -0.671 -0.540 -0.300 0.041
RESID 116 (G): 1.204 ----- -0.162 0.150 ----- 0.132
RESID 117 (E): -1.846 -0.260 0.639 0.362 -1.538 -0.321
RESID 118 (K): 5.479 -0.045 0.690 -0.686 -1.628 0.395
RESID 119 (L): 0.463 0.100 1.701 0.746 -0.803 -0.192
RESID 120 (T): -0.958 0.134 0.013 -2.105 0.913 0.949
RESID 121 (D): -1.919 -0.001 0.375 -0.264 -1.649 0.054
RESID 122 (E): 0.691 0.077 0.726 0.506 -0.608 0.223
RESID 123 (E): 3.078 -0.116 1.231 0.450 0.824 -0.753
RESID 124 (V): 6.386 -0.351 0.530 1.019 -0.116 0.146
RESID 125 (D): -1.292 -0.084 0.928 -0.330 -0.141 0.220
RESID 126 (E): -0.117 -0.063 -0.590 -0.473 -0.574 0.542
RESID 127 (M): 1.536 -0.067 0.892 1.413 0.347 0.438
RESID 128 (I): 2.755 -0.168 -0.030 -0.665 -0.808 0.061
RESID 129 (R): 0.014 -0.415 0.805 1.417 0.155 0.518
RESID 130 (E): -1.950 -0.012 0.222 -1.044 0.132 0.069
RESID 131 (T): 1.634 -0.556 -0.047 0.445 -1.187 0.173
RESID 132 (D): -1.834 -0.238 -0.936 0.213 -0.917 -0.200
RESID 133 (I): 2.043 -0.108 1.436 0.853 0.040 -0.158
RESID 134 (D): -2.324 -0.028 1.019 -0.678 -0.941 0.411
RESID 135 (G): -0.255 ----- -0.088 1.063 ----- -0.472
RESID 136 (D): 0.636 -0.092 0.039 0.155 -0.994 0.090
RESID 137 (G): 4.074 ----- -0.037 0.073 ----- 1.842
RESID 138 (Q): -3.792 -0.476 0.056 -1.219 -0.847 -0.143
RESID 139 (V): -1.389 0.489 0.576 0.322 1.391 0.440
RESID 140 (N): 2.215 -0.427 -1.172 -0.873 -3.442 0.698
RESID 141 (Y): -2.126 -0.675 -1.667 -0.213 -1.243 -0.661
RESID 142 (E): -1.422 -0.317 2.058 0.443 -0.593 -0.292
RESID 143 (E): 2.289 -0.202 1.078 -0.597 -0.678 0.397
RESID 144 (F): 1.784 -0.500 -0.736 0.629 -0.422 -0.065
RESID 145 (V): -0.737 -0.320 1.852 0.282 0.085 0.978
RESID 146 (Q): 1.294 -0.072 -0.309 -0.786 -0.417 0.058
RESID 147 (R): -0.212 -0.033 -0.437 -0.955 0.581 0.037
RESID 148 (M): -0.943 -0.017 -0.287 -1.987 -0.796 0.354
RESID 149 (T): -3.751 0.163 -0.272 -3.061 0.223 0.057
RESID 150 (A): 5.635 -0.261 ----- 1.268 -1.847 -0.235
DATA CS_STAT_INFO N RMS: 3.478 ppm Count: 146 Average Difference: -0.163 +/- 3.486 ppm
DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 160 Average Difference: -0.017 +/- 0.268 ppm
DATA CS_STAT_INFO C RMS: 0.799 ppm Count: 146 Average Difference: -0.182 +/- 0.780 ppm
DATA CS_STAT_INFO CA RMS: 1.042 ppm Count: 149 Average Difference: 0.246 +/- 1.016 ppm
DATA CS_STAT_INFO CB RMS: 0.904 ppm Count: 138 Average Difference: 0.262 +/- 0.868 ppm
DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 147 Average Difference: -0.203 +/- 0.541 ppm