For BMRB entry 18415:
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For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 2 (V): HA 3.787 3.787 4.330 -0.543
RESID 2 (V): C 172.250 172.250 173.441 -1.191
RESID 2 (V): CA 61.294 61.294 61.823 -0.529
RESID 2 (V): CB 33.708 33.708 31.844 1.864
RESID 3 (C): N 121.988 121.988 126.947 -4.959
RESID 3 (C): HA 5.205 5.205 4.849 0.356
RESID 3 (C): C 171.993 171.993 172.957 -0.964
RESID 3 (C): CA 52.044 52.044 56.812 -4.768
RESID 3 (C): CB 39.461 39.461 30.585 8.876
RESID 3 (C): H 8.628 8.628 8.678 -0.050
RESID 5 (I): HA 3.823 3.823 3.550 0.273
RESID 5 (I): C 176.622 176.622 176.100 0.522
RESID 5 (I): CA 63.300 63.300 63.968 -0.667
RESID 5 (I): CB 38.044 38.044 36.966 1.078
RESID 6 (D): N 117.894 117.894 121.044 -3.150
RESID 6 (D): HA 4.344 4.344 4.953 -0.609
RESID 6 (D): H 8.606 8.606 8.246 0.360
RESID 7 (W): N 120.564 120.564 121.432 -0.868
RESID 7 (W): HA 4.690 4.690 4.624 0.066
RESID 7 (W): C 176.415 176.415 176.095 0.320
RESID 7 (W): CA 58.038 58.038 58.112 -0.074
RESID 7 (W): CB 28.771 28.771 29.025 -0.254
RESID 7 (W): H 8.208 8.208 7.577 0.631
RESID 8 (R): N 119.872 119.872 124.884 -5.012
RESID 8 (R): HA 4.686 4.686 4.242 0.444
RESID 8 (R): C 176.146 176.146 175.801 0.345
RESID 8 (R): CA 53.941 53.941 54.524 -0.583
RESID 8 (R): CB 31.563 31.563 29.341 2.222
RESID 8 (R): H 9.456 9.456 8.713 0.743
RESID 9 (A): N 127.265 127.265 129.457 -2.192
RESID 9 (A): HA 5.391 5.391 4.763 0.628
RESID 9 (A): C 176.927 176.927 176.424 0.503
RESID 9 (A): CA 52.010 52.010 51.786 0.224
RESID 9 (A): CB 22.663 22.663 19.573 3.090
RESID 9 (A): H 8.819 8.819 8.505 0.314
RESID 10 (F): N 120.450 120.450 127.188 -6.738
RESID 10 (F): HA 4.194 4.194 4.785 -0.591
RESID 10 (F): C 174.606 174.606 174.556 0.050
RESID 10 (F): CA 58.526 58.526 58.099 0.427
RESID 10 (F): CB 40.861 40.861 42.568 -1.707
RESID 10 (F): H 8.202 8.202 8.921 -0.719
RESID 11 (Q): N 126.391 126.391 123.346 3.045
RESID 11 (Q): HA 3.461 3.461 3.534 -0.073
RESID 11 (Q): C 175.859 175.859 175.762 0.097
RESID 11 (Q): CA 57.252 57.252 58.061 -0.809
RESID 11 (Q): CB 25.962 25.962 27.472 -1.510
RESID 11 (Q): H 8.872 8.872 8.479 0.393
RESID 12 (S): N 113.087 113.087 115.702 -2.615
RESID 12 (S): HA 4.252 4.252 4.461 -0.209
RESID 12 (S): C 173.339 173.339 173.245 0.094
RESID 12 (S): CA 59.795 59.795 58.339 1.456
RESID 12 (S): CB 62.943 62.943 64.777 -1.834
RESID 12 (S): H 8.189 8.189 8.332 -0.143
RESID 13 (N): N 118.336 118.336 119.238 -0.902
RESID 13 (N): HA 5.256 5.256 4.961 0.295
RESID 13 (N): C 174.330 174.330 173.821 0.509
RESID 13 (N): CA 52.342 52.342 51.903 0.439
RESID 13 (N): CB 43.458 43.458 40.411 3.047
RESID 13 (N): H 8.242 8.242 7.903 0.339
RESID 14 (C): N 118.315 118.315 116.937 1.378
RESID 14 (C): HA 5.861 5.861 5.470 0.391
RESID 14 (C): C 174.314 174.314 173.473 0.841
RESID 14 (C): CA 53.685 53.685 58.103 -4.418
RESID 14 (C): CB 44.019 44.019 30.008 14.011
RESID 14 (C): H 8.592 8.592 8.644 -0.052
RESID 15 (Y): N 121.588 121.588 121.341 0.247
RESID 15 (Y): HA 5.777 5.777 5.476 0.301
RESID 15 (Y): C 176.333 176.333 174.702 1.631
RESID 15 (Y): CA 57.616 57.616 55.903 1.714
RESID 15 (Y): CB 44.583 44.583 40.872 3.711
RESID 15 (Y): H 9.947 9.947 9.451 0.496
RESID 16 (F): N 121.989 121.989 124.263 -2.274
RESID 16 (F): HA 4.911 4.911 4.813 0.098
RESID 16 (F): C 172.937 172.937 172.864 0.073
RESID 16 (F): CA 53.398 53.398 54.042 -0.644
RESID 16 (F): CB 40.070 40.070 42.416 -2.346
RESID 16 (F): H 8.717 8.717 9.394 -0.677
RESID 17 (P): HA 5.116 5.116 4.769 0.347
RESID 17 (P): C 175.445 175.445 175.260 0.185
RESID 17 (P): CA 61.488 61.488 61.917 -0.429
RESID 17 (P): CB 31.991 31.991 32.149 -0.158
RESID 18 (L): N 126.062 126.062 125.410 0.652
RESID 18 (L): HA 4.681 4.681 4.657 0.024
RESID 18 (L): C 177.391 177.391 177.482 -0.091
RESID 18 (L): CA 55.360 55.360 54.286 1.074
RESID 18 (L): CB 45.482 45.482 44.710 0.772
RESID 18 (L): H 9.054 9.054 9.251 -0.197
RESID 19 (T): N 109.256 109.256 112.993 -3.737
RESID 19 (T): HA 4.612 4.612 4.350 0.262
RESID 19 (T): C 175.613 175.613 173.947 1.666
RESID 19 (T): CA 62.236 62.236 60.867 1.369
RESID 19 (T): CB 69.530 69.530 68.641 0.889
RESID 19 (T): H 8.303 8.303 8.652 -0.349
RESID 20 (D): N 121.645 121.645 121.322 0.323
RESID 20 (D): HA 4.457 4.457 4.634 -0.177
RESID 20 (D): C 174.684 174.684 174.909 -0.225
RESID 20 (D): CA 53.118 53.118 52.594 0.524
RESID 20 (D): CB 40.069 40.069 42.202 -2.133
RESID 20 (D): H 8.834 8.834 7.913 0.921
RESID 21 (N): N 118.648 118.648 115.361 3.287
RESID 21 (N): HA 4.646 4.646 4.741 -0.095
RESID 21 (N): C 176.542 176.542 174.598 1.944
RESID 21 (N): CA 53.452 53.452 52.605 0.847
RESID 21 (N): CB 39.453 39.453 39.130 0.323
RESID 21 (N): H 8.113 8.113 8.505 -0.392
RESID 22 (K): N 122.470 122.470 124.268 -1.798
RESID 22 (K): HA 4.856 4.856 5.152 -0.296
RESID 22 (K): C 176.711 176.711 176.029 0.682
RESID 22 (K): CA 55.665 55.665 54.572 1.093
RESID 22 (K): CB 39.539 39.539 37.553 1.986
RESID 22 (K): H 8.794 8.794 8.268 0.526
RESID 23 (T): N 109.009 109.009 113.695 -4.686
RESID 23 (T): HA 5.647 5.647 5.030 0.617
RESID 23 (T): C 178.411 178.411 176.008 2.403
RESID 23 (T): CA 61.773 61.773 61.113 0.660
RESID 23 (T): CB 71.820 71.820 69.771 2.049
RESID 23 (T): H 8.250 8.250 8.394 -0.144
RESID 24 (W): N 126.345 126.345 124.071 2.274
RESID 24 (W): HA 3.030 3.030 3.741 -0.711
RESID 24 (W): C 178.204 178.204 177.531 0.673
RESID 24 (W): CA 64.581 64.581 61.249 3.332
RESID 24 (W): CB 30.654 30.654 29.306 1.348
RESID 24 (W): H 8.279 8.279 8.434 -0.155
RESID 25 (A): N 119.965 119.965 120.956 -0.991
RESID 25 (A): HA 3.948 3.948 3.945 0.003
RESID 25 (A): C 182.089 182.089 179.602 2.487
RESID 25 (A): CA 55.890 55.890 55.124 0.766
RESID 25 (A): CB 18.255 18.255 18.164 0.091
RESID 25 (A): H 9.634 9.634 7.943 1.691
RESID 26 (E): N 116.492 116.492 117.965 -1.473
RESID 26 (E): HA 4.063 4.063 4.047 0.016
RESID 26 (E): C 179.756 179.756 179.070 0.686
RESID 26 (E): CA 58.295 58.295 59.053 -0.758
RESID 26 (E): CB 30.483 30.483 29.729 0.754
RESID 26 (E): H 7.392 7.392 7.805 -0.413
RESID 27 (S): N 121.197 121.197 115.714 5.483
RESID 27 (S): HA 3.855 3.855 4.103 -0.248
RESID 27 (S): C 174.299 174.299 176.297 -1.998
RESID 27 (S): CA 63.344 63.344 62.268 1.076
RESID 27 (S): CB 62.329 62.329 62.528 -0.199
RESID 27 (S): H 8.596 8.596 8.434 0.162
RESID 28 (E): N 124.173 124.173 122.575 1.598
RESID 28 (E): HA 4.268 4.268 3.787 0.481
RESID 28 (E): C 178.856 178.856 178.011 0.845
RESID 28 (E): CA 58.199 58.199 58.942 -0.743
RESID 28 (E): CB 26.900 26.900 29.170 -2.270
RESID 28 (E): H 8.133 8.133 7.939 0.194
RESID 29 (R): N 120.498 120.498 119.056 1.442
RESID 29 (R): HA 4.043 4.043 4.048 -0.005
RESID 29 (R): C 179.339 179.339 178.362 0.977
RESID 29 (R): CA 59.691 59.691 59.109 0.582
RESID 29 (R): CB 30.235 30.235 30.145 0.090
RESID 29 (R): H 7.962 7.962 7.560 0.402
RESID 30 (N): N 119.000 119.000 116.554 2.446
RESID 30 (N): HA 4.447 4.447 4.634 -0.187
RESID 30 (N): C 178.153 178.153 175.834 2.319
RESID 30 (N): CA 57.650 57.650 54.921 2.729
RESID 30 (N): CB 40.436 40.436 39.609 0.827
RESID 30 (N): H 7.960 7.960 8.188 -0.228
RESID 31 (C): N 116.301 116.301 116.436 -0.135
RESID 31 (C): HA 4.481 4.481 4.616 -0.135
RESID 31 (C): C 178.072 178.072 175.999 2.073
RESID 31 (C): CA 56.410 56.410 60.446 -4.035
RESID 31 (C): CB 34.709 34.709 28.866 5.843
RESID 31 (C): H 8.477 8.477 7.960 0.517
RESID 32 (S): N 119.834 119.834 114.671 5.163
RESID 32 (S): HA 4.700 4.700 4.249 0.451
RESID 32 (S): C 179.062 179.062 176.755 2.307
RESID 32 (S): CA 61.663 61.663 60.852 0.811
RESID 32 (S): CB 62.655 62.655 61.836 0.819
RESID 32 (S): H 9.206 9.206 9.077 0.129
RESID 33 (G): N 111.632 111.632 110.107 1.525
RESID 33 (G): C 174.861 174.861 175.031 -0.170
RESID 33 (G): CA 46.667 46.667 47.284 -0.617
RESID 33 (G): H 8.053 8.053 8.338 -0.285
RESID 34 (M): N 116.998 116.998 119.330 -2.332
RESID 34 (M): HA 4.596 4.596 4.554 0.042
RESID 34 (M): C 175.356 175.356 176.000 -0.644
RESID 34 (M): CA 54.887 54.887 54.733 0.154
RESID 34 (M): CB 33.959 33.959 32.547 1.412
RESID 34 (M): H 7.441 7.441 7.811 -0.370
RESID 35 (G): N 106.474 106.474 107.395 -0.921
RESID 35 (G): C 173.112 173.112 173.201 -0.089
RESID 35 (G): CA 45.401 45.401 45.399 0.002
RESID 35 (G): H 7.807 7.807 7.868 -0.061
RESID 36 (A): N 121.833 121.833 121.831 0.002
RESID 36 (A): HA 4.702 4.702 4.405 0.297
RESID 36 (A): C 174.285 174.285 175.356 -1.071
RESID 36 (A): CA 49.721 49.721 50.614 -0.892
RESID 36 (A): CB 24.662 24.662 21.566 3.096
RESID 36 (A): H 7.693 7.693 7.413 0.280
RESID 37 (H): N 111.683 111.683 113.638 -1.955
RESID 37 (H): HA 5.131 5.131 5.097 0.034
RESID 37 (H): C 175.351 175.351 175.254 0.097
RESID 37 (H): CA 54.573 54.573 54.733 -0.160
RESID 37 (H): CB 34.971 34.971 34.108 0.863
RESID 37 (H): H 8.078 8.078 8.950 -0.872
RESID 38 (L): N 123.260 123.260 120.377 2.883
RESID 38 (L): HA 4.773 4.773 4.686 0.087
RESID 38 (L): C 179.180 179.180 177.125 2.055
RESID 38 (L): CA 56.366 56.366 55.095 1.271
RESID 38 (L): CB 43.656 43.656 43.257 0.399
RESID 38 (L): H 9.964 9.964 8.938 1.026
RESID 39 (M): N 119.511 119.511 120.742 -1.231
RESID 39 (M): HA 3.855 3.855 4.542 -0.687
RESID 39 (M): C 174.874 174.874 175.320 -0.446
RESID 39 (M): CA 58.789 58.789 55.280 3.509
RESID 39 (M): CB 34.405 34.405 31.708 2.697
RESID 39 (M): H 8.409 8.409 8.506 -0.097
RESID 40 (T): N 123.771 123.771 119.396 4.375
RESID 40 (T): HA 4.013 4.013 4.639 -0.626
RESID 40 (T): C 172.936 172.936 173.663 -0.727
RESID 40 (T): CA 59.869 59.869 60.324 -0.455
RESID 40 (T): CB 70.587 70.587 68.636 1.951
RESID 40 (T): H 6.822 6.822 8.412 -1.590
RESID 41 (I): HA 4.249 4.249 3.824 0.425
RESID 41 (I): C 174.349 174.349 175.184 -0.835
RESID 41 (I): CA 59.757 59.757 61.552 -1.795
RESID 41 (I): CB 38.571 38.571 36.230 2.341
RESID 42 (S): N 122.113 122.113 121.135 0.978
RESID 42 (S): HA 4.647 4.647 4.259 0.388
RESID 42 (S): C 174.502 174.502 174.705 -0.203
RESID 42 (S): CA 59.768 59.768 59.497 0.271
RESID 42 (S): CB 64.720 64.720 64.212 0.508
RESID 42 (S): H 9.230 9.230 8.024 1.206
RESID 43 (T): N 108.516 108.516 112.790 -4.274
RESID 43 (T): HA 4.807 4.807 4.746 0.061
RESID 43 (T): C 173.812 173.812 174.908 -1.096
RESID 43 (T): CA 59.249 59.249 59.954 -0.705
RESID 43 (T): CB 73.128 73.128 72.366 0.762
RESID 43 (T): H 7.559 7.559 7.711 -0.152
RESID 44 (E): N 123.057 123.057 121.845 1.212
RESID 44 (E): HA 3.449 3.449 4.036 -0.587
RESID 44 (E): C 178.262 178.262 177.594 0.668
RESID 44 (E): CA 59.329 59.329 59.227 0.102
RESID 44 (E): CB 29.442 29.442 28.913 0.529
RESID 44 (E): H 9.377 9.377 9.073 0.304
RESID 45 (A): N 119.910 119.910 122.300 -2.390
RESID 45 (A): HA 4.050 4.050 4.383 -0.333
RESID 45 (A): C 180.096 180.096 179.838 0.258
RESID 45 (A): CA 55.180 55.180 54.770 0.410
RESID 45 (A): CB 18.267 18.267 18.501 -0.234
RESID 45 (A): H 8.328 8.328 8.256 0.072
RESID 46 (E): N 118.861 118.861 119.154 -0.293
RESID 46 (E): HA 3.612 3.612 3.555 0.057
RESID 46 (E): C 177.452 177.452 178.718 -1.266
RESID 46 (E): CA 59.284 59.284 59.940 -0.656
RESID 46 (E): CB 30.513 30.513 29.187 1.326
RESID 46 (E): H 7.852 7.852 8.298 -0.446
RESID 47 (Q): N 119.473 119.473 118.379 1.094
RESID 47 (Q): HA 3.687 3.687 3.868 -0.181
RESID 47 (Q): C 176.429 176.429 177.843 -1.414
RESID 47 (Q): CA 59.908 59.908 58.929 0.979
RESID 47 (Q): CB 29.976 29.976 28.633 1.343
RESID 47 (Q): H 7.054 7.054 7.763 -0.709
RESID 48 (N): N 115.182 115.182 117.866 -2.684
RESID 48 (N): HA 4.213 4.213 4.266 -0.053
RESID 48 (N): C 176.986 176.986 176.862 0.124
RESID 48 (N): CA 55.029 55.029 55.381 -0.352
RESID 48 (N): CB 37.558 37.558 37.971 -0.414
RESID 48 (N): H 8.416 8.416 7.840 0.576
RESID 49 (F): N 118.413 118.413 116.990 1.423
RESID 49 (F): HA 3.979 3.979 4.203 -0.224
RESID 49 (F): C 177.254 177.254 177.154 0.100
RESID 49 (F): CA 60.162 60.162 61.306 -1.143
RESID 49 (F): CB 38.083 38.083 39.167 -1.084
RESID 49 (F): H 7.473 7.473 8.010 -0.537
RESID 50 (I): N 117.601 117.601 122.297 -4.696
RESID 50 (I): HA 3.541 3.541 3.953 -0.412
RESID 50 (I): C 176.891 176.891 177.112 -0.221
RESID 50 (I): CA 59.652 59.652 62.836 -3.184
RESID 50 (I): CB 39.209 39.209 38.047 1.162
RESID 50 (I): H 7.020 7.020 7.520 -0.500
RESID 51 (I): N 114.824 114.824 115.601 -0.777
RESID 51 (I): HA 2.893 2.893 3.080 -0.187
RESID 51 (I): C 177.092 177.092 176.228 0.864
RESID 51 (I): CA 64.204 64.204 62.739 1.465
RESID 51 (I): CB 36.920 36.920 36.050 0.870
RESID 51 (I): H 7.216 7.216 7.375 -0.159
RESID 52 (Q): N 116.767 116.767 117.485 -0.718
RESID 52 (Q): HA 3.770 3.770 3.933 -0.163
RESID 52 (Q): C 176.442 176.442 176.521 -0.079
RESID 52 (Q): CA 57.270 57.270 57.159 0.111
RESID 52 (Q): CB 29.020 29.020 28.959 0.061
RESID 52 (Q): H 6.416 6.416 7.067 -0.651
RESID 53 (F): N 115.400 115.400 116.430 -1.030
RESID 53 (F): HA 4.577 4.577 4.432 0.145
RESID 53 (F): C 174.993 174.993 175.678 -0.685
RESID 53 (F): CA 56.895 56.895 58.546 -1.651
RESID 53 (F): CB 39.533 39.533 40.240 -0.707
RESID 53 (F): H 7.216 7.216 7.342 -0.126
RESID 54 (L): N 118.096 118.096 119.276 -1.180
RESID 54 (L): HA 4.091 4.091 3.968 0.123
RESID 54 (L): C 175.467 175.467 176.306 -0.839
RESID 54 (L): CA 53.571 53.571 53.857 -0.286
RESID 54 (L): CB 41.707 41.707 42.007 -0.300
RESID 54 (L): H 6.668 6.668 7.177 -0.509
RESID 55 (D): N 123.723 123.723 122.516 1.207
RESID 55 (D): HA 4.815 4.815 4.720 0.095
RESID 55 (D): C 177.896 177.896 176.971 0.925
RESID 55 (D): CA 53.098 53.098 54.149 -1.051
RESID 55 (D): CB 42.662 42.662 42.617 0.045
RESID 55 (D): H 8.687 8.687 8.590 0.097
RESID 56 (R): N 124.370 124.370 126.080 -1.710
RESID 56 (R): HA 4.310 4.310 3.951 0.359
RESID 56 (R): C 178.201 178.201 175.718 2.483
RESID 56 (R): CA 58.958 58.958 56.633 2.325
RESID 56 (R): CB 30.578 30.578 27.770 2.808
RESID 56 (R): H 8.758 8.758 8.817 -0.059
RESID 57 (R): N 120.411 120.411 116.531 3.880
RESID 57 (R): HA 4.294 4.294 4.386 -0.092
RESID 57 (R): C 177.064 177.064 174.861 2.203
RESID 57 (R): CA 57.532 57.532 56.419 1.113
RESID 57 (R): CB 30.692 30.692 32.498 -1.806
RESID 57 (R): H 9.150 9.150 8.345 0.805
RESID 58 (L): N 119.445 119.445 122.556 -3.111
RESID 58 (L): HA 4.704 4.704 4.490 0.214
RESID 58 (L): C 176.450 176.450 176.069 0.381
RESID 58 (L): CA 54.279 54.279 53.800 0.479
RESID 58 (L): CB 43.258 43.258 42.739 0.519
RESID 58 (L): H 8.328 8.328 7.693 0.635
RESID 59 (S): N 116.536 116.536 115.816 0.720
RESID 59 (S): HA 5.505 5.505 5.043 0.462
RESID 59 (S): C 173.263 173.263 173.194 0.069
RESID 59 (S): CA 57.199 57.199 57.165 0.034
RESID 59 (S): CB 65.064 65.064 64.207 0.858
RESID 59 (S): H 8.470 8.470 8.443 0.027
RESID 60 (Y): N 120.274 120.274 123.774 -3.500
RESID 60 (Y): HA 4.277 4.277 4.806 -0.529
RESID 60 (Y): C 175.560 175.560 175.795 -0.235
RESID 60 (Y): CA 56.472 56.472 56.725 -0.253
RESID 60 (Y): CB 41.507 41.507 39.508 1.999
RESID 60 (Y): H 8.897 8.897 9.073 -0.176
RESID 61 (F): N 123.635 123.635 122.344 1.291
RESID 61 (F): HA 5.288 5.288 4.579 0.709
RESID 61 (F): C 175.433 175.433 175.775 -0.342
RESID 61 (F): CA 61.075 61.075 60.993 0.082
RESID 61 (F): CB 40.869 40.869 39.023 1.846
RESID 61 (F): H 9.521 9.521 9.009 0.512
RESID 62 (L): N 114.382 114.382 121.471 -7.089
RESID 62 (L): HA 5.073 5.073 5.097 -0.024
RESID 62 (L): C 179.521 179.521 178.165 1.356
RESID 62 (L): CA 51.783 51.783 53.663 -1.880
RESID 62 (L): CB 46.276 46.276 44.227 2.049
RESID 62 (L): H 8.394 8.394 8.992 -0.598
RESID 63 (G): N 106.675 106.675 108.526 -1.851
RESID 63 (G): C 172.404 172.404 173.866 -1.462
RESID 63 (G): CA 48.393 48.393 45.894 2.499
RESID 63 (G): H 9.253 9.253 9.526 -0.273
RESID 64 (L): N 124.754 124.754 121.851 2.903
RESID 64 (L): HA 4.584 4.584 4.241 0.343
RESID 64 (L): CA 54.302 54.302 53.979 0.323
RESID 64 (L): CB 43.272 43.272 41.909 1.363
RESID 64 (L): H 6.840 6.840 7.813 -0.973
RESID 65 (R): N 124.476 124.476 126.579 -2.103
RESID 65 (R): HA 5.160 5.160 4.077 1.083
RESID 65 (R): C 174.245 174.245 173.851 0.394
RESID 65 (R): CA 54.904 54.904 54.372 0.532
RESID 65 (R): CB 34.531 34.531 32.965 1.566
RESID 65 (R): H 8.218 8.218 9.042 -0.824
RESID 66 (D): N 126.754 126.754 125.760 0.994
RESID 66 (D): HA 4.429 4.429 4.709 -0.280
RESID 66 (D): C 176.516 176.516 175.332 1.184
RESID 66 (D): CA 51.854 51.854 52.057 -0.203
RESID 66 (D): CB 39.768 39.768 44.311 -4.543
RESID 66 (D): H 8.756 8.756 8.011 0.745
RESID 67 (E): N 123.390 123.390 121.460 1.930
RESID 67 (E): HA 3.776 3.776 4.325 -0.549
RESID 67 (E): C 175.648 175.648 175.261 0.387
RESID 67 (E): CA 58.848 58.848 55.814 3.034
RESID 67 (E): CB 30.316 30.316 30.229 0.087
RESID 67 (E): H 8.488 8.488 8.451 0.037
RESID 68 (N): N 114.882 114.882 117.563 -2.681
RESID 68 (N): HA 4.664 4.664 4.691 -0.027
RESID 68 (N): C 174.482 174.482 173.964 0.518
RESID 68 (N): CA 52.914 52.914 53.769 -0.855
RESID 68 (N): CB 39.412 39.412 39.979 -0.567
RESID 68 (N): H 8.336 8.336 8.329 0.007
RESID 69 (A): N 118.915 118.915 120.054 -1.139
RESID 69 (A): HA 3.874 3.874 3.836 0.038
RESID 69 (A): C 177.082 177.082 176.744 0.338
RESID 69 (A): CA 53.632 53.632 53.346 0.286
RESID 69 (A): CB 17.171 17.171 16.765 0.406
RESID 69 (A): H 7.444 7.444 8.493 -1.049
RESID 70 (K): N 117.439 117.439 118.938 -1.499
RESID 70 (K): HA 4.318 4.318 4.152 0.166
RESID 70 (K): C 177.726 177.726 177.859 -0.133
RESID 70 (K): CA 55.423 55.423 56.416 -0.994
RESID 70 (K): CB 32.736 32.736 32.863 -0.127
RESID 70 (K): H 7.925 7.925 8.362 -0.437
RESID 71 (G): C 175.127 175.127 174.743 0.384
RESID 71 (G): CA 45.674 45.674 45.031 0.643
RESID 72 (Q): N 124.084 124.084 119.524 4.560
RESID 72 (Q): HA 4.391 4.391 4.445 -0.054
RESID 72 (Q): C 174.283 174.283 174.926 -0.643
RESID 72 (Q): CA 53.157 53.157 53.177 -0.020
RESID 72 (Q): CB 27.633 27.633 27.302 0.331
RESID 72 (Q): H 7.749 7.749 8.628 -0.879
RESID 73 (W): N 121.803 121.803 123.797 -1.994
RESID 73 (W): HA 3.905 3.905 4.286 -0.381
RESID 73 (W): C 175.776 175.776 175.675 0.101
RESID 73 (W): CA 56.821 56.821 58.274 -1.453
RESID 73 (W): CB 28.876 28.876 27.994 0.882
RESID 73 (W): H 6.599 6.599 7.499 -0.900
RESID 74 (R): N 119.549 119.549 120.189 -0.640
RESID 74 (R): HA 4.706 4.706 4.758 -0.052
RESID 74 (R): C 176.980 176.980 175.101 1.879
RESID 74 (R): CA 54.333 54.333 55.060 -0.727
RESID 74 (R): CB 34.623 34.623 34.307 0.316
RESID 74 (R): H 8.443 8.443 7.896 0.547
RESID 75 (W): N 125.690 125.690 123.886 1.804
RESID 75 (W): HA 5.427 5.427 5.274 0.153
RESID 75 (W): C 180.474 180.474 177.316 3.158
RESID 75 (W): CA 55.766 55.766 56.732 -0.966
RESID 75 (W): CB 31.030 31.030 30.351 0.679
RESID 75 (W): H 9.052 9.052 8.808 0.244
RESID 76 (V): HA 4.278 4.278 3.782 0.496
RESID 76 (V): C 175.431 175.431 174.109 1.322
RESID 76 (V): CA 64.564 64.564 63.507 1.057
RESID 76 (V): CB 32.369 32.369 30.492 1.877
RESID 77 (D): N 119.941 119.941 125.797 -5.856
RESID 77 (D): HA 3.978 3.978 3.997 -0.019
RESID 77 (D): C 176.293 176.293 175.902 0.391
RESID 77 (D): CA 52.759 52.759 55.062 -2.304
RESID 77 (D): CB 40.410 40.410 42.013 -1.603
RESID 77 (D): H 8.004 8.004 8.388 -0.384
RESID 78 (Q): N 109.962 109.962 117.008 -7.046
RESID 78 (Q): HA 4.125 4.125 4.358 -0.233
RESID 78 (Q): C 176.387 176.387 175.015 1.372
RESID 78 (Q): CA 57.792 57.792 56.654 1.138
RESID 78 (Q): CB 26.101 26.101 30.074 -3.973
RESID 78 (Q): H 8.124 8.124 7.760 0.364
RESID 79 (T): N 121.656 121.656 121.605 0.051
RESID 79 (T): HA 4.250 4.250 4.560 -0.310
RESID 79 (T): C 172.901 172.901 172.932 -0.031
RESID 79 (T): CA 63.165 63.165 63.006 0.159
RESID 79 (T): CB 69.427 69.427 68.456 0.971
RESID 79 (T): H 8.172 8.172 8.008 0.164
RESID 80 (P): HA 4.522 4.522 4.694 -0.172
RESID 80 (P): C 176.940 176.940 176.404 0.536
RESID 80 (P): CA 63.688 63.688 62.603 1.085
RESID 80 (P): CB 32.187 32.187 32.611 -0.424
RESID 81 (F): N 125.403 125.403 121.258 4.145
RESID 81 (F): HA 4.909 4.909 4.768 0.141
RESID 81 (F): C 174.853 174.853 175.170 -0.317
RESID 81 (F): CA 58.353 58.353 58.765 -0.412
RESID 81 (F): CB 40.019 40.019 39.716 0.303
RESID 81 (F): H 9.015 9.015 8.742 0.273
RESID 82 (N): N 129.264 129.264 127.491 1.773
RESID 82 (N): HA 5.055 5.055 4.824 0.231
RESID 82 (N): C 173.643 173.643 173.774 -0.131
RESID 82 (N): CA 48.803 48.803 51.882 -3.079
RESID 82 (N): CB 39.495 39.495 38.740 0.755
RESID 82 (N): H 8.985 8.985 8.684 0.301
RESID 83 (P): HA 4.003 4.003 4.342 -0.339
RESID 83 (P): C 177.123 177.123 176.917 0.206
RESID 83 (P): CA 63.785 63.785 64.487 -0.702
RESID 83 (P): CB 32.514 32.514 31.989 0.525
RESID 84 (R): N 114.801 114.801 117.713 -2.912
RESID 84 (R): HA 4.323 4.323 4.174 0.149
RESID 84 (R): C 176.890 176.890 175.525 1.365
RESID 84 (R): CA 56.003 56.003 56.184 -0.181
RESID 84 (R): CB 30.158 30.158 30.508 -0.349
RESID 84 (R): H 7.697 7.697 8.510 -0.813
RESID 85 (R): N 123.958 123.958 120.810 3.148
RESID 85 (R): HA 4.305 4.305 3.881 0.424
RESID 85 (R): C 173.017 173.017 173.742 -0.725
RESID 85 (R): CA 53.809 53.809 54.825 -1.016
RESID 85 (R): CB 30.040 30.040 30.595 -0.555
RESID 85 (R): H 7.596 7.596 7.006 0.590
RESID 86 (V): N 110.039 110.039 121.588 -11.549
RESID 86 (V): HA 3.799 3.799 3.215 0.584
RESID 86 (V): CA 58.266 58.266 60.787 -2.521
RESID 86 (V): CB 34.226 34.226 32.547 1.679
RESID 86 (V): H 6.570 6.570 7.544 -0.974
RESID 87 (F): HA 4.322 4.322 4.309 0.013
RESID 87 (F): C 173.471 173.471 174.615 -1.144
RESID 87 (F): CA 55.377 55.377 55.228 0.149
RESID 87 (F): CB 37.384 37.384 36.844 0.540
RESID 88 (W): N 118.538 118.538 122.511 -3.973
RESID 88 (W): HA 4.802 4.802 4.627 0.175
RESID 88 (W): C 179.297 179.297 177.448 1.849
RESID 88 (W): CA 57.237 57.237 57.755 -0.519
RESID 88 (W): CB 31.550 31.550 30.265 1.284
RESID 88 (W): H 6.633 6.633 7.487 -0.854
RESID 89 (H): N 122.693 122.693 120.877 1.816
RESID 89 (H): HA 4.371 4.371 4.280 0.091
RESID 89 (H): C 175.621 175.621 175.593 0.028
RESID 89 (H): CA 58.121 58.121 60.426 -2.305
RESID 89 (H): CB 32.712 32.712 30.824 1.888
RESID 89 (H): H 9.473 9.473 8.853 0.620
RESID 90 (K): N 120.826 120.826 114.537 6.289
RESID 90 (K): HA 4.111 4.111 4.366 -0.255
RESID 90 (K): C 177.228 177.228 174.653 2.575
RESID 90 (K): CA 58.242 58.242 56.022 2.220
RESID 90 (K): CB 32.482 32.482 33.073 -0.591
RESID 90 (K): H 8.741 8.741 8.137 0.604
RESID 91 (N): N 117.166 117.166 118.497 -1.331
RESID 91 (N): HA 4.316 4.316 4.511 -0.195
RESID 91 (N): C 173.391 173.391 174.671 -1.280
RESID 91 (N): CA 55.335 55.335 53.263 2.072
RESID 91 (N): CB 37.385 37.385 36.632 0.753
RESID 91 (N): H 8.906 8.906 8.509 0.397
RESID 92 (E): N 116.991 116.991 122.519 -5.528
RESID 92 (E): HA 4.287 4.287 4.515 -0.228
RESID 92 (E): C 173.188 173.188 175.952 -2.764
RESID 92 (E): CA 53.271 53.271 53.440 -0.169
RESID 92 (E): CB 30.454 30.454 30.453 0.001
RESID 92 (E): H 7.738 7.738 7.895 -0.157
RESID 95 (N): HA 4.644 4.644 4.601 0.043
RESID 95 (N): C 175.699 175.699 174.328 1.371
RESID 95 (N): CA 53.459 53.459 52.867 0.592
RESID 95 (N): CB 38.725 38.725 39.307 -0.582
RESID 96 (S): N 116.489 116.489 118.668 -2.179
RESID 96 (S): HA 4.405 4.405 4.099 0.306
RESID 96 (S): C 174.831 174.831 173.171 1.660
RESID 96 (S): CA 58.753 58.753 60.492 -1.739
RESID 96 (S): CB 64.216 64.216 63.118 1.097
RESID 96 (S): H 8.118 8.118 7.960 0.158
RESID 97 (Q): N 121.023 121.023 123.499 -2.476
RESID 97 (Q): HA 4.252 4.252 4.435 -0.183
RESID 97 (Q): C 176.063 176.063 175.086 0.977
RESID 97 (Q): CA 55.957 55.957 55.242 0.715
RESID 97 (Q): CB 29.528 29.528 30.936 -1.408
RESID 97 (Q): H 8.371 8.371 8.382 -0.011
RESID 98 (G): N 110.498 110.498 110.512 -0.014
RESID 98 (G): C 172.460 172.460 173.271 -0.811
RESID 98 (G): CA 44.936 44.936 45.321 -0.385
RESID 98 (G): H 8.080 8.080 8.584 -0.504
RESID 99 (E): N 119.919 119.919 126.109 -6.190
RESID 99 (E): HA 4.271 4.271 4.201 0.070
RESID 99 (E): C 176.605 176.605 174.906 1.699
RESID 99 (E): CA 56.508 56.508 55.100 1.408
RESID 99 (E): CB 29.469 29.469 30.582 -1.113
RESID 99 (E): H 8.004 8.004 8.299 -0.295
RESID 100 (N): HA 5.280 5.280 5.252 0.028
RESID 100 (N): CA 53.381 53.381 52.230 1.151
RESID 100 (N): CB 41.917 41.917 41.045 0.872
RESID 101 (C): N 121.118 121.118 121.898 -0.780
RESID 101 (C): HA 5.490 5.490 5.000 0.490
RESID 101 (C): CA 59.338 59.338 57.975 1.363
RESID 101 (C): CB 43.778 43.778 29.882 13.896
RESID 101 (C): H 9.707 9.707 9.093 0.614
RESID 102 (V): HA 5.186 5.186 5.141 0.045
RESID 102 (V): C 175.530 175.530 175.106 0.424
RESID 102 (V): CA 63.033 63.033 60.757 2.276
RESID 102 (V): CB 35.154 35.154 32.423 2.731
RESID 103 (V): N 115.890 115.890 118.932 -3.042
RESID 103 (V): HA 5.348 5.348 5.102 0.246
RESID 103 (V): C 175.136 175.136 174.786 0.350
RESID 103 (V): CA 57.737 57.737 59.494 -1.757
RESID 103 (V): CB 35.134 35.134 35.606 -0.472
RESID 103 (V): H 8.698 8.698 8.930 -0.232
RESID 104 (L): N 124.477 124.477 124.177 0.300
RESID 104 (L): HA 4.976 4.976 5.164 -0.188
RESID 104 (L): C 176.248 176.248 176.228 0.020
RESID 104 (L): CA 54.993 54.993 54.915 0.078
RESID 104 (L): CB 44.842 44.842 42.003 2.839
RESID 104 (L): H 9.453 9.453 9.087 0.366
RESID 105 (V): N 123.109 123.109 125.694 -2.585
RESID 105 (V): HA 5.015 5.015 4.653 0.362
RESID 105 (V): C 173.635 173.635 173.522 0.113
RESID 105 (V): CA 61.233 61.233 59.443 1.790
RESID 105 (V): CB 36.634 36.634 36.247 0.387
RESID 105 (V): H 9.477 9.477 8.641 0.836
RESID 106 (Y): N 136.491 136.491 129.526 6.965
RESID 106 (Y): HA 4.465 4.465 4.338 0.127
RESID 106 (Y): C 175.009 175.009 173.499 1.510
RESID 106 (Y): CA 57.049 57.049 57.095 -0.046
RESID 106 (Y): CB 37.951 37.951 37.453 0.499
RESID 106 (Y): H 9.509 9.509 8.267 1.242
RESID 107 (N): N 124.433 124.433 123.764 0.669
RESID 107 (N): HA 4.550 4.550 4.775 -0.225
RESID 107 (N): C 173.919 173.919 174.549 -0.630
RESID 107 (N): CA 52.609 52.609 52.187 0.422
RESID 107 (N): CB 41.010 41.010 40.876 0.134
RESID 107 (N): H 8.329 8.329 8.055 0.274
RESID 108 (Q): N 119.681 119.681 124.260 -4.579
RESID 108 (Q): HA 3.654 3.654 3.988 -0.334
RESID 108 (Q): C 175.060 175.060 174.549 0.511
RESID 108 (Q): CA 57.606 57.606 57.153 0.453
RESID 108 (Q): CB 26.264 26.264 26.785 -0.521
RESID 108 (Q): H 8.558 8.558 8.857 -0.299
RESID 109 (D): N 109.712 109.712 111.737 -2.025
RESID 109 (D): HA 3.977 3.977 3.296 0.681
RESID 109 (D): C 174.354 174.354 174.563 -0.209
RESID 109 (D): CA 55.199 55.199 55.273 -0.074
RESID 109 (D): CB 40.026 40.026 40.352 -0.326
RESID 109 (D): H 8.199 8.199 8.387 -0.188
RESID 110 (K): N 115.590 115.590 116.166 -0.576
RESID 110 (K): HA 4.552 4.552 4.543 0.009
RESID 110 (K): C 174.674 174.674 175.206 -0.532
RESID 110 (K): CA 55.469 55.469 54.355 1.114
RESID 110 (K): CB 35.589 35.589 34.161 1.428
RESID 110 (K): H 7.081 7.081 7.226 -0.145
RESID 111 (W): N 122.248 122.248 125.749 -3.501
RESID 111 (W): HA 5.073 5.073 5.200 -0.127
RESID 111 (W): C 175.920 175.920 176.686 -0.766
RESID 111 (W): CA 57.189 57.189 57.878 -0.689
RESID 111 (W): CB 30.869 30.869 30.076 0.793
RESID 111 (W): H 8.650 8.650 8.715 -0.065
RESID 112 (A): N 124.184 124.184 124.977 -0.793
RESID 112 (A): HA 4.168 4.168 4.708 -0.540
RESID 112 (A): C 174.995 174.995 175.569 -0.574
RESID 112 (A): CA 52.315 52.315 51.923 0.392
RESID 112 (A): CB 16.882 16.882 22.198 -5.316
RESID 112 (A): H 8.790 8.790 9.042 -0.252
RESID 113 (W): N 118.725 118.725 119.903 -1.178
RESID 113 (W): HA 6.156 6.156 5.377 0.779
RESID 113 (W): C 177.471 177.471 176.450 1.021
RESID 113 (W): CA 54.615 54.615 54.982 -0.367
RESID 113 (W): CB 32.374 32.374 29.241 3.133
RESID 113 (W): H 8.969 8.969 8.970 -0.001
RESID 114 (N): N 120.479 120.479 121.564 -1.085
RESID 114 (N): HA 5.490 5.490 5.247 0.243
RESID 114 (N): C 174.708 174.708 173.822 0.886
RESID 114 (N): CA 51.758 51.758 51.981 -0.223
RESID 114 (N): CB 42.018 42.018 41.780 0.238
RESID 114 (N): H 9.518 9.518 9.257 0.261
RESID 115 (D): N 118.209 118.209 125.297 -7.088
RESID 115 (D): HA 5.871 5.871 5.053 0.818
RESID 115 (D): C 174.291 174.291 175.145 -0.854
RESID 115 (D): CA 52.187 52.187 53.627 -1.440
RESID 115 (D): CB 40.504 40.504 41.425 -0.921
RESID 115 (D): H 8.563 8.563 8.836 -0.273
RESID 116 (V): N 118.669 118.669 114.101 4.568
RESID 116 (V): HA 4.895 4.895 4.882 0.013
RESID 116 (V): C 172.334 172.334 173.995 -1.661
RESID 116 (V): CA 58.281 58.281 57.609 0.672
RESID 116 (V): CB 34.333 34.333 34.267 0.066
RESID 116 (V): H 9.369 9.369 8.759 0.610
RESID 117 (P): HA 4.934 4.934 4.810 0.124
RESID 117 (P): CA 63.076 63.076 62.738 0.338
RESID 117 (P): CB 32.359 32.359 31.380 0.979
RESID 118 (C): HA 4.450 4.450 4.468 -0.018
RESID 118 (C): C 175.583 175.583 175.661 -0.078
RESID 118 (C): CA 58.904 58.904 60.593 -1.689
RESID 118 (C): CB 43.841 43.841 26.285 17.556
RESID 119 (N): N 117.251 117.251 116.938 0.313
RESID 119 (N): HA 4.913 4.913 4.695 0.218
RESID 119 (N): C 174.849 174.849 175.232 -0.383
RESID 119 (N): CA 53.142 53.142 53.447 -0.305
RESID 119 (N): CB 37.076 37.076 38.493 -1.417
RESID 119 (N): H 8.411 8.411 8.231 0.180
RESID 120 (F): N 123.415 123.415 121.958 1.457
RESID 120 (F): HA 4.546 4.546 4.640 -0.094
RESID 120 (F): C 173.156 173.156 175.063 -1.907
RESID 120 (F): CA 58.360 58.360 57.700 0.660
RESID 120 (F): CB 40.449 40.449 41.024 -0.575
RESID 120 (F): H 8.097 8.097 8.097 0.000
RESID 121 (E): N 119.143 119.143 125.820 -6.677
RESID 121 (E): HA 4.553 4.553 4.869 -0.316
RESID 121 (E): C 174.732 174.732 174.838 -0.106
RESID 121 (E): CA 54.588 54.588 56.013 -1.425
RESID 121 (E): CB 30.420 30.420 30.880 -0.460
RESID 121 (E): H 7.012 7.012 8.152 -1.140
RESID 122 (A): N 125.793 125.793 126.695 -0.902
RESID 122 (A): HA 4.471 4.471 4.467 0.004
RESID 122 (A): C 177.616 177.616 175.200 2.416
RESID 122 (A): CA 51.243 51.243 50.740 0.503
RESID 122 (A): CB 20.602 20.602 21.593 -0.991
RESID 122 (A): H 8.441 8.441 9.304 -0.863
RESID 123 (S): N 115.420 115.420 114.613 0.807
RESID 123 (S): HA 4.522 4.522 5.613 -1.091
RESID 123 (S): C 172.514 172.514 174.892 -2.378
RESID 123 (S): CA 60.661 60.661 56.953 3.708
RESID 123 (S): CB 62.943 62.943 64.154 -1.211
RESID 123 (S): H 7.716 7.716 7.946 -0.230
RESID 124 (R): N 112.529 112.529 116.943 -4.414
RESID 124 (R): HA 5.490 5.490 5.179 0.311
RESID 124 (R): C 173.779 173.779 174.269 -0.490
RESID 124 (R): CA 55.939 55.939 55.500 0.439
RESID 124 (R): CB 31.925 31.925 33.849 -1.924
RESID 124 (R): H 8.840 8.840 9.108 -0.268
RESID 125 (I): N 116.525 116.525 119.557 -3.032
RESID 125 (I): HA 4.718 4.718 4.862 -0.144
RESID 125 (I): C 175.656 175.656 174.547 1.109
RESID 125 (I): CA 60.836 60.836 59.539 1.297
RESID 125 (I): CB 41.558 41.558 41.442 0.116
RESID 125 (I): H 6.989 6.989 8.268 -1.279
RESID 126 (C): N 123.910 123.910 127.401 -3.491
RESID 126 (C): HA 5.570 5.570 5.300 0.270
RESID 126 (C): C 173.662 173.662 173.238 0.424
RESID 126 (C): CA 51.840 51.840 56.854 -5.014
RESID 126 (C): CB 39.141 39.141 29.578 9.563
RESID 126 (C): H 8.288 8.288 9.253 -0.965
RESID 127 (K): N 124.170 124.170 130.067 -5.897
RESID 127 (K): HA 5.619 5.619 5.646 -0.027
RESID 127 (K): C 174.637 174.637 174.627 0.010
RESID 127 (K): CA 55.235 55.235 54.633 0.602
RESID 127 (K): CB 38.518 38.518 35.820 2.698
RESID 127 (K): H 9.681 9.681 9.514 0.167
RESID 128 (I): N 129.226 129.226 126.669 2.557
RESID 128 (I): HA 4.900 4.900 4.616 0.284
RESID 128 (I): C 172.463 172.463 172.874 -0.411
RESID 128 (I): CA 58.384 58.384 57.047 1.337
RESID 128 (I): CB 43.888 43.888 41.632 2.256
RESID 128 (I): H 9.205 9.205 9.179 0.026
RESID 129 (P): HA 4.991 4.991 4.647 0.344
RESID 129 (P): C 177.954 177.954 177.413 0.541
RESID 129 (P): CA 62.624 62.624 62.361 0.263
RESID 129 (P): CB 32.501 32.501 32.164 0.337
RESID 130 (G): N 110.745 110.745 107.443 3.302
RESID 130 (G): C 175.022 175.022 174.636 0.386
RESID 130 (G): CA 46.256 46.256 45.154 1.102
RESID 130 (G): H 8.673 8.673 8.782 -0.109
RESID 131 (T): N 112.246 112.246 115.243 -2.997
RESID 131 (T): HA 4.427 4.427 4.313 0.114
RESID 131 (T): C 175.259 175.259 175.996 -0.737
RESID 131 (T): CA 61.500 61.500 62.158 -0.659
RESID 131 (T): CB 69.998 69.998 68.558 1.440
RESID 131 (T): H 7.870 7.870 8.107 -0.237
RESID 132 (T): N 116.455 116.455 118.608 -2.153
RESID 132 (T): HA 4.281 4.281 3.911 0.370
RESID 132 (T): C 174.867 174.867 175.121 -0.254
RESID 132 (T): CA 62.453 62.453 65.985 -3.532
RESID 132 (T): CB 69.868 69.868 68.305 1.563
RESID 132 (T): H 8.120 8.120 8.160 -0.040
RESID 133 (L): N 124.001 124.001 117.643 6.358
RESID 133 (L): HA 4.262 4.262 4.090 0.172
RESID 133 (L): C 177.365 177.365 178.297 -0.932
RESID 133 (L): CA 55.747 55.747 56.617 -0.870
RESID 133 (L): CB 42.322 42.322 41.621 0.701
RESID 133 (L): H 8.117 8.117 7.370 0.747
RESID 134 (N): N 119.222 119.222 116.703 2.519
RESID 134 (N): HA 4.621 4.621 4.679 -0.058
RESID 134 (N): C 175.725 175.725 175.319 0.406
RESID 134 (N): CA 53.625 53.625 54.367 -0.742
RESID 134 (N): CB 38.836 38.836 38.517 0.319
RESID 134 (N): H 8.325 8.325 7.763 0.562
RESID 135 (A): N 123.649 123.649 121.164 2.485
RESID 135 (A): HA 4.129 4.129 4.392 -0.263
RESID 135 (A): C 179.061 179.061 178.342 0.719
RESID 135 (A): CA 53.932 53.932 52.198 1.734
RESID 135 (A): CB 18.939 18.939 18.096 0.843
RESID 135 (A): H 8.205 8.205 7.141 1.064
RESID 136 (E): N 119.187 119.187 120.736 -1.549
RESID 136 (E): HA 4.205 4.205 3.994 0.211
RESID 136 (E): C 177.504 177.504 178.476 -0.972
RESID 136 (E): CA 57.879 57.879 59.237 -1.358
RESID 136 (E): CB 29.646 29.646 28.822 0.824
RESID 136 (E): H 8.349 8.349 8.277 0.072
RESID 137 (N): N 118.988 118.988 118.218 0.770
RESID 137 (N): HA 4.637 4.637 4.725 -0.088
RESID 137 (N): C 176.785 176.785 177.384 -0.599
RESID 137 (N): CA 54.474 54.474 54.949 -0.475
RESID 137 (N): CB 38.709 38.709 38.703 0.006
RESID 137 (N): H 8.259 8.259 8.196 0.063
RESID 138 (L): N 121.438 121.438 121.927 -0.489
RESID 138 (L): HA 4.135 4.135 4.054 0.081
RESID 138 (L): C 178.872 178.872 178.303 0.569
RESID 138 (L): CA 56.927 56.927 58.486 -1.559
RESID 138 (L): CB 42.001 42.001 41.495 0.506
RESID 138 (L): H 8.084 8.084 7.806 0.278
RESID 139 (Y): N 120.558 120.558 118.450 2.108
RESID 139 (Y): HA 4.286 4.286 4.416 -0.130
RESID 139 (Y): C 177.587 177.587 178.549 -0.962
RESID 139 (Y): CA 60.145 60.145 60.098 0.047
RESID 139 (Y): CB 38.366 38.366 38.580 -0.214
RESID 139 (Y): H 8.130 8.130 7.925 0.205
RESID 140 (F): N 120.508 120.508 120.014 0.494
RESID 140 (F): HA 4.355 4.355 4.214 0.141
RESID 140 (F): C 177.425 177.425 176.574 0.851
RESID 140 (F): CA 59.630 59.630 60.399 -0.769
RESID 140 (F): CB 39.252 39.252 39.232 0.020
RESID 140 (F): H 8.275 8.275 7.699 0.576
RESID 141 (Q): N 119.274 119.274 117.670 1.604
RESID 141 (Q): HA 4.113 4.113 4.157 -0.044
RESID 141 (Q): C 176.976 176.976 176.173 0.803
RESID 141 (Q): CA 57.363 57.363 56.426 0.937
RESID 141 (Q): CB 29.028 29.028 29.292 -0.264
RESID 141 (Q): H 8.250 8.250 7.831 0.419
N HA C CA CB H
RESID 3 (C): -4.959 0.356 -0.964 -4.768 8.876 -0.050
RESID 5 (I): ----- 0.273 0.522 -0.667 1.078 -----
RESID 6 (D): -3.150 -0.609 ----- ----- ----- 0.360
RESID 7 (W): -0.868 0.066 0.320 -0.074 -0.254 0.631
RESID 8 (R): -5.012 0.444 0.345 -0.583 2.222 0.743
RESID 9 (A): -2.192 0.628 0.503 0.224 3.090 0.314
RESID 10 (F): -6.738 -0.591 0.050 0.427 -1.707 -0.719
RESID 11 (Q): 3.045 -0.073 0.097 -0.809 -1.510 0.393
RESID 12 (S): -2.615 -0.209 0.094 1.456 -1.834 -0.143
RESID 13 (N): -0.902 0.295 0.509 0.439 3.047 0.339
RESID 14 (C): 1.378 0.391 0.841 -4.418 14.011 -0.052
RESID 15 (Y): 0.247 0.301 1.631 1.714 3.711 0.496
RESID 16 (F): -2.274 0.098 0.073 -0.644 -2.346 -0.677
RESID 17 (P): ----- 0.347 0.185 -0.429 -0.158 -----
RESID 18 (L): 0.652 0.024 -0.091 1.074 0.772 -0.197
RESID 19 (T): -3.737 0.262 1.666 1.369 0.889 -0.349
RESID 20 (D): 0.323 -0.177 -0.225 0.524 -2.133 0.921
RESID 21 (N): 3.287 -0.095 1.944 0.847 0.323 -0.392
RESID 22 (K): -1.798 -0.296 0.682 1.093 1.986 0.526
RESID 23 (T): -4.686 0.617 2.403 0.660 2.049 -0.144
RESID 24 (W): 2.274 -0.711 0.673 3.332 1.348 -0.155
RESID 25 (A): -0.991 0.003 2.487 0.766 0.091 1.691
RESID 26 (E): -1.473 0.016 0.686 -0.758 0.754 -0.413
RESID 27 (S): 5.483 -0.248 -1.998 1.076 -0.199 0.162
RESID 28 (E): 1.598 0.481 0.845 -0.743 -2.270 0.194
RESID 29 (R): 1.442 -0.005 0.977 0.582 0.090 0.402
RESID 30 (N): 2.446 -0.187 2.319 2.729 0.827 -0.228
RESID 31 (C): -0.135 -0.135 2.073 -4.035 5.843 0.517
RESID 32 (S): 5.163 0.451 2.307 0.811 0.819 0.129
RESID 33 (G): 1.525 ----- -0.170 -0.617 ----- -0.285
RESID 34 (M): -2.332 0.042 -0.644 0.154 1.412 -0.370
RESID 35 (G): -0.921 ----- -0.089 0.002 ----- -0.061
RESID 36 (A): 0.002 0.297 -1.071 -0.892 3.096 0.280
RESID 37 (H): -1.955 0.034 0.097 -0.160 0.863 -0.872
RESID 38 (L): 2.883 0.087 2.055 1.271 0.399 1.026
RESID 39 (M): -1.231 -0.687 -0.446 3.509 2.697 -0.097
RESID 40 (T): 4.375 -0.626 -0.727 -0.455 1.951 -1.590
RESID 41 (I): ----- 0.425 -0.835 -1.795 2.341 -----
RESID 42 (S): 0.978 0.388 -0.203 0.271 0.508 1.206
RESID 43 (T): -4.274 0.061 -1.096 -0.705 0.762 -0.152
RESID 44 (E): 1.212 -0.587 0.668 0.102 0.529 0.304
RESID 45 (A): -2.390 -0.333 0.258 0.410 -0.234 0.072
RESID 46 (E): -0.293 0.057 -1.266 -0.656 1.326 -0.446
RESID 47 (Q): 1.094 -0.181 -1.414 0.979 1.343 -0.709
RESID 48 (N): -2.684 -0.053 0.124 -0.352 -0.414 0.576
RESID 49 (F): 1.423 -0.224 0.100 -1.143 -1.084 -0.537
RESID 50 (I): -4.696 -0.412 -0.221 -3.184 1.162 -0.500
RESID 51 (I): -0.777 -0.187 0.864 1.465 0.870 -0.159
RESID 52 (Q): -0.718 -0.163 -0.079 0.111 0.061 -0.651
RESID 53 (F): -1.030 0.145 -0.685 -1.651 -0.707 -0.126
RESID 54 (L): -1.180 0.123 -0.839 -0.286 -0.300 -0.509
RESID 55 (D): 1.207 0.095 0.925 -1.051 0.045 0.097
RESID 56 (R): -1.710 0.359 2.483 2.325 2.808 -0.059
RESID 57 (R): 3.880 -0.092 2.203 1.113 -1.806 0.805
RESID 58 (L): -3.111 0.214 0.381 0.479 0.519 0.635
RESID 59 (S): 0.720 0.462 0.069 0.034 0.858 0.027
RESID 60 (Y): -3.500 -0.529 -0.235 -0.253 1.999 -0.176
RESID 61 (F): 1.291 0.709 -0.342 0.082 1.846 0.512
RESID 62 (L): -7.089 -0.024 1.356 -1.880 2.049 -0.598
RESID 63 (G): -1.851 ----- -1.462 2.499 ----- -0.273
RESID 64 (L): 2.903 0.343 ----- 0.323 1.363 -0.973
RESID 65 (R): -2.103 1.083 0.394 0.532 1.566 -0.824
RESID 66 (D): 0.994 -0.280 1.184 -0.203 -4.543 0.745
RESID 67 (E): 1.930 -0.549 0.387 3.034 0.087 0.037
RESID 68 (N): -2.681 -0.027 0.518 -0.855 -0.567 0.007
RESID 69 (A): -1.139 0.038 0.338 0.286 0.406 -1.049
RESID 70 (K): -1.499 0.166 -0.133 -0.994 -0.127 -0.437
RESID 71 (G): ----- ----- 0.384 0.643 ----- -----
RESID 72 (Q): 4.560 -0.054 -0.643 -0.020 0.331 -0.879
RESID 73 (W): -1.994 -0.381 0.101 -1.453 0.882 -0.900
RESID 74 (R): -0.640 -0.052 1.879 -0.727 0.316 0.547
RESID 75 (W): 1.804 0.153 3.158 -0.966 0.679 0.244
RESID 76 (V): ----- 0.496 1.322 1.057 1.877 -----
RESID 77 (D): -5.856 -0.019 0.391 -2.304 -1.603 -0.384
RESID 78 (Q): -7.046 -0.233 1.372 1.138 -3.973 0.364
RESID 79 (T): 0.051 -0.310 -0.031 0.159 0.971 0.164
RESID 80 (P): ----- -0.172 0.536 1.085 -0.424 -----
RESID 81 (F): 4.145 0.141 -0.317 -0.412 0.303 0.273
RESID 82 (N): 1.773 0.231 -0.131 -3.079 0.755 0.301
RESID 83 (P): ----- -0.339 0.206 -0.702 0.525 -----
RESID 84 (R): -2.912 0.149 1.365 -0.181 -0.349 -0.813
RESID 85 (R): 3.148 0.424 -0.725 -1.016 -0.555 0.590
RESID 86 (V): -11.549 0.584 ----- -2.521 1.679 -0.974
RESID 87 (F): ----- 0.013 -1.144 0.149 0.540 -----
RESID 88 (W): -3.973 0.175 1.849 -0.519 1.284 -0.854
RESID 89 (H): 1.816 0.091 0.028 -2.305 1.888 0.620
RESID 90 (K): 6.289 -0.255 2.575 2.220 -0.591 0.604
RESID 91 (N): -1.331 -0.195 -1.280 2.072 0.753 0.397
RESID 92 (E): -5.528 -0.228 -2.764 -0.169 0.001 -0.157
RESID 95 (N): ----- 0.043 1.371 0.592 -0.582 -----
RESID 96 (S): -2.179 0.306 1.660 -1.739 1.097 0.158
RESID 97 (Q): -2.476 -0.183 0.977 0.715 -1.408 -0.011
RESID 98 (G): -0.014 ----- -0.811 -0.385 ----- -0.504
RESID 99 (E): -6.190 0.070 1.699 1.408 -1.113 -0.295
RESID 100 (N): ----- 0.028 ----- 1.151 0.872 -----
RESID 101 (C): -0.780 0.490 ----- 1.363 13.896 0.614
RESID 102 (V): ----- 0.045 0.424 2.276 2.731 -----
RESID 103 (V): -3.042 0.246 0.350 -1.757 -0.472 -0.232
RESID 104 (L): 0.300 -0.188 0.020 0.078 2.839 0.366
RESID 105 (V): -2.585 0.362 0.113 1.790 0.387 0.836
RESID 106 (Y): 6.965 0.127 1.510 -0.046 0.499 1.242
RESID 107 (N): 0.669 -0.225 -0.630 0.422 0.134 0.274
RESID 108 (Q): -4.579 -0.334 0.511 0.453 -0.521 -0.299
RESID 109 (D): -2.025 0.681 -0.209 -0.074 -0.326 -0.188
RESID 110 (K): -0.576 0.009 -0.532 1.114 1.428 -0.145
RESID 111 (W): -3.501 -0.127 -0.766 -0.689 0.793 -0.065
RESID 112 (A): -0.793 -0.540 -0.574 0.392 -5.316 -0.252
RESID 113 (W): -1.178 0.779 1.021 -0.367 3.133 -0.001
RESID 114 (N): -1.085 0.243 0.886 -0.223 0.238 0.261
RESID 115 (D): -7.088 0.818 -0.854 -1.440 -0.921 -0.273
RESID 116 (V): 4.568 0.013 -1.661 0.672 0.066 0.610
RESID 117 (P): ----- 0.124 ----- 0.338 0.979 -----
RESID 118 (C): ----- -0.018 -0.078 -1.689 17.556 -----
RESID 119 (N): 0.313 0.218 -0.383 -0.305 -1.417 0.180
RESID 120 (F): 1.457 -0.094 -1.907 0.660 -0.575 0.000
RESID 121 (E): -6.677 -0.316 -0.106 -1.425 -0.460 -1.140
RESID 122 (A): -0.902 0.004 2.416 0.503 -0.991 -0.863
RESID 123 (S): 0.807 -1.091 -2.378 3.708 -1.211 -0.230
RESID 124 (R): -4.414 0.311 -0.490 0.439 -1.924 -0.268
RESID 125 (I): -3.032 -0.144 1.109 1.297 0.116 -1.279
RESID 126 (C): -3.491 0.270 0.424 -5.014 9.563 -0.965
RESID 127 (K): -5.897 -0.027 0.010 0.602 2.698 0.167
RESID 128 (I): 2.557 0.284 -0.411 1.337 2.256 0.026
RESID 129 (P): ----- 0.344 0.541 0.263 0.337 -----
RESID 130 (G): 3.302 ----- 0.386 1.102 ----- -0.109
RESID 131 (T): -2.997 0.114 -0.737 -0.659 1.440 -0.237
RESID 132 (T): -2.153 0.370 -0.254 -3.532 1.563 -0.040
RESID 133 (L): 6.358 0.172 -0.932 -0.870 0.701 0.747
RESID 134 (N): 2.519 -0.058 0.406 -0.742 0.319 0.562
RESID 135 (A): 2.485 -0.263 0.719 1.734 0.843 1.064
RESID 136 (E): -1.549 0.211 -0.972 -1.358 0.824 0.072
RESID 137 (N): 0.770 -0.088 -0.599 -0.475 0.006 0.063
RESID 138 (L): -0.489 0.081 0.569 -1.559 0.506 0.278
RESID 139 (Y): 2.108 -0.130 -0.962 0.047 -0.214 0.205
RESID 140 (F): 0.494 0.141 0.851 -0.769 0.020 0.576
RESID 141 (Q): 1.604 -0.044 0.803 0.937 -0.264 0.419
DATA CS_STAT_INFO N RMS: 3.278 ppm Count: 122 Average Difference: 0.710 +/- 3.213 ppm
DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 143 Average Difference: -0.046 +/- 0.341 ppm
DATA CS_STAT_INFO C RMS: 1.120 ppm Count: 131 Average Difference: -0.251 +/- 1.095 ppm
DATA CS_STAT_INFO CA RMS: 1.498 ppm Count: 136 Average Difference: 0.037 +/- 1.503 ppm
DATA CS_STAT_INFO CB RMS: 3.034 ppm Count: 130 Average Difference: -0.921 +/- 2.901 ppm
DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 122 Average Difference: 0.003 +/- 0.568 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 2 (V): HA 3.787 3.787 4.377 -0.590
RESID 2 (V): C 172.250 172.250 173.836 -1.586
RESID 2 (V): CA 61.294 61.294 59.348 1.946
RESID 2 (V): CB 33.708 33.708 35.019 -1.310
RESID 3 (C): N 121.988 121.988 120.804 1.184
RESID 3 (C): HA 5.205 5.205 4.471 0.734
RESID 3 (C): C 171.993 171.993 173.090 -1.097
RESID 3 (C): CA 52.044 52.044 55.564 -3.520
RESID 3 (C): CB 39.461 39.461 27.756 11.705
RESID 3 (C): H 8.628 8.628 8.407 0.221
RESID 5 (I): HA 3.823 3.823 3.874 -0.051
RESID 5 (I): C 176.622 176.622 176.475 0.147
RESID 5 (I): CA 63.300 63.300 62.417 0.882
RESID 5 (I): CB 38.044 38.044 36.805 1.239
RESID 6 (D): N 117.894 117.894 121.265 -3.371
RESID 6 (D): HA 4.344 4.344 4.491 -0.147
RESID 6 (D): H 8.606 8.606 8.414 0.192
RESID 7 (W): N 120.564 120.564 118.550 2.014
RESID 7 (W): HA 4.690 4.690 4.749 -0.059
RESID 7 (W): C 176.415 176.415 176.400 0.015
RESID 7 (W): CA 58.038 58.038 57.212 0.826
RESID 7 (W): CB 28.771 28.771 29.690 -0.919
RESID 7 (W): H 8.208 8.208 7.879 0.329
RESID 8 (R): N 119.872 119.872 123.201 -3.329
RESID 8 (R): HA 4.686 4.686 4.472 0.214
RESID 8 (R): C 176.146 176.146 175.667 0.479
RESID 8 (R): CA 53.941 53.941 54.408 -0.467
RESID 8 (R): CB 31.563 31.563 30.364 1.199
RESID 8 (R): H 9.456 9.456 9.101 0.355
RESID 9 (A): N 127.265 127.265 130.588 -3.323
RESID 9 (A): HA 5.391 5.391 4.890 0.501
RESID 9 (A): C 176.927 176.927 176.485 0.442
RESID 9 (A): CA 52.010 52.010 51.805 0.205
RESID 9 (A): CB 22.663 22.663 19.775 2.888
RESID 9 (A): H 8.819 8.819 8.384 0.435
RESID 10 (F): N 120.450 120.450 126.273 -5.823
RESID 10 (F): HA 4.194 4.194 4.680 -0.486
RESID 10 (F): C 174.606 174.606 175.134 -0.528
RESID 10 (F): CA 58.526 58.526 57.771 0.755
RESID 10 (F): CB 40.861 40.861 41.703 -0.842
RESID 10 (F): H 8.202 8.202 9.032 -0.830
RESID 11 (Q): N 126.391 126.391 124.409 1.982
RESID 11 (Q): HA 3.461 3.461 3.524 -0.063
RESID 11 (Q): C 175.859 175.859 175.606 0.253
RESID 11 (Q): CA 57.252 57.252 57.932 -0.680
RESID 11 (Q): CB 25.962 25.962 27.360 -1.398
RESID 11 (Q): H 8.872 8.872 8.698 0.173
RESID 12 (S): N 113.087 113.087 111.251 1.836
RESID 12 (S): HA 4.252 4.252 4.529 -0.277
RESID 12 (S): C 173.339 173.339 174.252 -0.913
RESID 12 (S): CA 59.795 59.795 58.688 1.107
RESID 12 (S): CB 62.943 62.943 65.359 -2.416
RESID 12 (S): H 8.189 8.189 8.430 -0.241
RESID 13 (N): N 118.336 118.336 121.282 -2.946
RESID 13 (N): HA 5.256 5.256 4.921 0.335
RESID 13 (N): C 174.330 174.330 174.105 0.225
RESID 13 (N): CA 52.342 52.342 52.691 -0.349
RESID 13 (N): CB 43.458 43.458 39.998 3.460
RESID 13 (N): H 8.242 8.242 7.758 0.484
RESID 14 (C): N 118.315 118.315 116.926 1.389
RESID 14 (C): HA 5.861 5.861 5.047 0.814
RESID 14 (C): C 174.314 174.314 173.405 0.909
RESID 14 (C): CA 53.685 53.685 58.091 -4.406
RESID 14 (C): CB 44.019 44.019 28.509 15.510
RESID 14 (C): H 8.592 8.592 8.724 -0.132
RESID 15 (Y): N 121.588 121.588 121.095 0.493
RESID 15 (Y): HA 5.777 5.777 5.405 0.372
RESID 15 (Y): C 176.333 176.333 174.076 2.257
RESID 15 (Y): CA 57.616 57.616 56.172 1.444
RESID 15 (Y): CB 44.583 44.583 41.874 2.709
RESID 15 (Y): H 9.947 9.947 9.241 0.706
RESID 16 (F): N 121.989 121.989 122.951 -0.962
RESID 16 (F): HA 4.911 4.911 4.737 0.174
RESID 16 (F): C 172.937 172.937 172.568 0.369
RESID 16 (F): CA 53.398 53.398 54.183 -0.785
RESID 16 (F): CB 40.070 40.070 42.309 -2.239
RESID 16 (F): H 8.717 8.717 8.975 -0.258
RESID 17 (P): HA 5.116 5.116 4.653 0.463
RESID 17 (P): C 175.445 175.445 175.043 0.402
RESID 17 (P): CA 61.488 61.488 61.623 -0.135
RESID 17 (P): CB 31.991 31.991 32.216 -0.225
RESID 18 (L): N 126.062 126.062 124.767 1.295
RESID 18 (L): HA 4.681 4.681 4.558 0.123
RESID 18 (L): C 177.391 177.391 177.756 -0.365
RESID 18 (L): CA 55.360 55.360 54.092 1.268
RESID 18 (L): CB 45.482 45.482 44.007 1.475
RESID 18 (L): H 9.054 9.054 9.117 -0.063
RESID 19 (T): N 109.256 109.256 112.802 -3.546
RESID 19 (T): HA 4.612 4.612 4.222 0.390
RESID 19 (T): C 175.613 175.613 174.285 1.328
RESID 19 (T): CA 62.236 62.236 62.401 -0.165
RESID 19 (T): CB 69.530 69.530 69.185 0.345
RESID 19 (T): H 8.303 8.303 8.561 -0.258
RESID 20 (D): N 121.645 121.645 121.083 0.562
RESID 20 (D): HA 4.457 4.457 4.483 -0.026
RESID 20 (D): C 174.684 174.684 175.021 -0.337
RESID 20 (D): CA 53.118 53.118 54.028 -0.910
RESID 20 (D): CB 40.069 40.069 41.943 -1.874
RESID 20 (D): H 8.834 8.834 7.938 0.896
RESID 21 (N): N 118.648 118.648 120.163 -1.515
RESID 21 (N): HA 4.646 4.646 5.199 -0.553
RESID 21 (N): C 176.542 176.542 174.480 2.062
RESID 21 (N): CA 53.452 53.452 52.811 0.641
RESID 21 (N): CB 39.453 39.453 40.817 -1.364
RESID 21 (N): H 8.113 8.113 8.528 -0.415
RESID 22 (K): N 122.470 122.470 120.316 2.154
RESID 22 (K): HA 4.856 4.856 4.891 -0.035
RESID 22 (K): C 176.711 176.711 176.014 0.697
RESID 22 (K): CA 55.665 55.665 54.847 0.818
RESID 22 (K): CB 39.539 39.539 36.809 2.731
RESID 22 (K): H 8.794 8.794 9.042 -0.248
RESID 23 (T): N 109.009 109.009 114.709 -5.700
RESID 23 (T): HA 5.647 5.647 4.776 0.871
RESID 23 (T): C 178.411 178.411 175.854 2.557
RESID 23 (T): CA 61.773 61.773 62.072 -0.299
RESID 23 (T): CB 71.820 71.820 69.464 2.356
RESID 23 (T): H 8.250 8.250 9.428 -1.178
RESID 24 (W): N 126.345 126.345 123.836 2.509
RESID 24 (W): HA 3.030 3.030 3.521 -0.491
RESID 24 (W): C 178.204 178.204 177.014 1.190
RESID 24 (W): CA 64.581 64.581 62.270 2.311
RESID 24 (W): CB 30.654 30.654 29.252 1.402
RESID 24 (W): H 8.279 8.279 8.423 -0.144
RESID 25 (A): N 119.965 119.965 120.104 -0.139
RESID 25 (A): HA 3.948 3.948 4.080 -0.132
RESID 25 (A): C 182.089 182.089 179.915 2.174
RESID 25 (A): CA 55.890 55.890 55.296 0.594
RESID 25 (A): CB 18.255 18.255 17.978 0.277
RESID 25 (A): H 9.634 9.634 8.367 1.267
RESID 26 (E): N 116.492 116.492 118.646 -2.154
RESID 26 (E): HA 4.063 4.063 3.985 0.078
RESID 26 (E): C 179.756 179.756 179.158 0.598
RESID 26 (E): CA 58.295 58.295 59.173 -0.878
RESID 26 (E): CB 30.483 30.483 29.209 1.274
RESID 26 (E): H 7.392 7.392 7.953 -0.561
RESID 27 (S): N 121.197 121.197 115.856 5.341
RESID 27 (S): HA 3.855 3.855 4.068 -0.213
RESID 27 (S): C 174.299 174.299 176.550 -2.251
RESID 27 (S): CA 63.344 63.344 62.438 0.906
RESID 27 (S): CB 62.329 62.329 62.586 -0.257
RESID 27 (S): H 8.596 8.596 8.520 0.076
RESID 28 (E): N 124.173 124.173 120.738 3.435
RESID 28 (E): HA 4.268 4.268 4.070 0.198
RESID 28 (E): C 178.856 178.856 178.333 0.523
RESID 28 (E): CA 58.199 58.199 57.484 0.715
RESID 28 (E): CB 26.900 26.900 29.015 -2.115
RESID 28 (E): H 8.133 8.133 7.659 0.474
RESID 29 (R): N 120.498 120.498 118.717 1.781
RESID 29 (R): HA 4.043 4.043 4.083 -0.040
RESID 29 (R): C 179.339 179.339 178.544 0.795
RESID 29 (R): CA 59.691 59.691 59.240 0.451
RESID 29 (R): CB 30.235 30.235 30.195 0.040
RESID 29 (R): H 7.962 7.962 7.744 0.218
RESID 30 (N): N 119.000 119.000 117.324 1.676
RESID 30 (N): HA 4.447 4.447 4.561 -0.114
RESID 30 (N): C 178.153 178.153 175.755 2.398
RESID 30 (N): CA 57.650 57.650 55.264 2.386
RESID 30 (N): CB 40.436 40.436 39.254 1.182
RESID 30 (N): H 7.960 7.960 8.125 -0.165
RESID 31 (C): N 116.301 116.301 117.248 -0.947
RESID 31 (C): HA 4.481 4.481 4.677 -0.196
RESID 31 (C): C 178.072 178.072 175.690 2.382
RESID 31 (C): CA 56.410 56.410 60.003 -3.593
RESID 31 (C): CB 34.709 34.709 28.466 6.242
RESID 31 (C): H 8.477 8.477 7.938 0.539
RESID 32 (S): N 119.834 119.834 114.651 5.183
RESID 32 (S): HA 4.700 4.700 4.185 0.515
RESID 32 (S): C 179.062 179.062 176.597 2.465
RESID 32 (S): CA 61.663 61.663 61.425 0.238
RESID 32 (S): CB 62.655 62.655 62.011 0.644
RESID 32 (S): H 9.206 9.206 8.782 0.424
RESID 33 (G): N 111.632 111.632 110.600 1.032
RESID 33 (G): C 174.861 174.861 174.962 -0.101
RESID 33 (G): CA 46.667 46.667 47.419 -0.752
RESID 33 (G): H 8.053 8.053 8.490 -0.437
RESID 34 (M): N 116.998 116.998 115.632 1.366
RESID 34 (M): HA 4.596 4.596 4.749 -0.153
RESID 34 (M): C 175.356 175.356 176.286 -0.930
RESID 34 (M): CA 54.887 54.887 54.103 0.784
RESID 34 (M): CB 33.959 33.959 32.773 1.186
RESID 34 (M): H 7.441 7.441 7.321 0.120
RESID 35 (G): N 106.474 106.474 107.718 -1.244
RESID 35 (G): C 173.112 173.112 173.319 -0.207
RESID 35 (G): CA 45.401 45.401 45.249 0.152
RESID 35 (G): H 7.807 7.807 7.952 -0.145
RESID 36 (A): N 121.833 121.833 120.535 1.298
RESID 36 (A): HA 4.702 4.702 4.434 0.268
RESID 36 (A): C 174.285 174.285 174.901 -0.616
RESID 36 (A): CA 49.721 49.721 50.497 -0.776
RESID 36 (A): CB 24.662 24.662 21.897 2.765
RESID 36 (A): H 7.693 7.693 7.393 0.300
RESID 37 (H): N 111.683 111.683 114.045 -2.362
RESID 37 (H): HA 5.131 5.131 5.479 -0.348
RESID 37 (H): C 175.351 175.351 175.033 0.318
RESID 37 (H): CA 54.573 54.573 54.270 0.303
RESID 37 (H): CB 34.971 34.971 34.624 0.347
RESID 37 (H): H 8.078 8.078 8.457 -0.379
RESID 38 (L): N 123.260 123.260 121.379 1.881
RESID 38 (L): HA 4.773 4.773 4.522 0.251
RESID 38 (L): C 179.180 179.180 177.687 1.493
RESID 38 (L): CA 56.366 56.366 55.784 0.582
RESID 38 (L): CB 43.656 43.656 42.676 0.980
RESID 38 (L): H 9.964 9.964 8.784 1.180
RESID 39 (M): N 119.511 119.511 122.530 -3.019
RESID 39 (M): HA 3.855 3.855 4.464 -0.609
RESID 39 (M): C 174.874 174.874 175.389 -0.515
RESID 39 (M): CA 58.789 58.789 55.140 3.649
RESID 39 (M): CB 34.405 34.405 31.705 2.700
RESID 39 (M): H 8.409 8.409 8.439 -0.030
RESID 40 (T): N 123.771 123.771 119.593 4.178
RESID 40 (T): HA 4.013 4.013 5.059 -1.046
RESID 40 (T): C 172.936 172.936 174.332 -1.396
RESID 40 (T): CA 59.869 59.869 60.426 -0.557
RESID 40 (T): CB 70.587 70.587 67.977 2.611
RESID 40 (T): H 6.822 6.822 8.408 -1.586
RESID 41 (I): HA 4.249 4.249 4.102 0.147
RESID 41 (I): C 174.349 174.349 176.656 -2.307
RESID 41 (I): CA 59.757 59.757 62.403 -2.646
RESID 41 (I): CB 38.571 38.571 36.852 1.719
RESID 42 (S): N 122.113 122.113 123.504 -1.391
RESID 42 (S): HA 4.647 4.647 4.221 0.426
RESID 42 (S): C 174.502 174.502 174.911 -0.409
RESID 42 (S): CA 59.768 59.768 61.413 -1.645
RESID 42 (S): CB 64.720 64.720 63.490 1.230
RESID 42 (S): H 9.230 9.230 9.466 -0.236
RESID 43 (T): N 108.516 108.516 109.964 -1.448
RESID 43 (T): HA 4.807 4.807 4.660 0.147
RESID 43 (T): C 173.812 173.812 174.261 -0.449
RESID 43 (T): CA 59.249 59.249 59.401 -0.152
RESID 43 (T): CB 73.128 73.128 71.615 1.514
RESID 43 (T): H 7.559 7.559 7.628 -0.069
RESID 44 (E): N 123.057 123.057 121.777 1.280
RESID 44 (E): HA 3.449 3.449 3.942 -0.493
RESID 44 (E): C 178.262 178.262 178.151 0.111
RESID 44 (E): CA 59.329 59.329 59.286 0.043
RESID 44 (E): CB 29.442 29.442 29.043 0.399
RESID 44 (E): H 9.377 9.377 8.976 0.401
RESID 45 (A): N 119.910 119.910 122.589 -2.679
RESID 45 (A): HA 4.050 4.050 4.124 -0.074
RESID 45 (A): C 180.096 180.096 179.455 0.641
RESID 45 (A): CA 55.180 55.180 54.786 0.394
RESID 45 (A): CB 18.267 18.267 17.961 0.306
RESID 45 (A): H 8.328 8.328 8.410 -0.082
RESID 46 (E): N 118.861 118.861 118.955 -0.094
RESID 46 (E): HA 3.612 3.612 2.984 0.628
RESID 46 (E): C 177.452 177.452 178.070 -0.618
RESID 46 (E): CA 59.284 59.284 59.002 0.282
RESID 46 (E): CB 30.513 30.513 29.198 1.315
RESID 46 (E): H 7.852 7.852 7.681 0.171
RESID 47 (Q): N 119.473 119.473 119.268 0.205
RESID 47 (Q): HA 3.687 3.687 3.803 -0.116
RESID 47 (Q): C 176.429 176.429 178.276 -1.847
RESID 47 (Q): CA 59.908 59.908 59.034 0.874
RESID 47 (Q): CB 29.976 29.976 28.366 1.610
RESID 47 (Q): H 7.054 7.054 7.792 -0.738
RESID 48 (N): N 115.182 115.182 117.653 -2.471
RESID 48 (N): HA 4.213 4.213 4.359 -0.146
RESID 48 (N): C 176.986 176.986 176.996 -0.010
RESID 48 (N): CA 55.029 55.029 55.744 -0.715
RESID 48 (N): CB 37.558 37.558 38.223 -0.665
RESID 48 (N): H 8.416 8.416 8.076 0.340
RESID 49 (F): N 118.413 118.413 120.022 -1.609
RESID 49 (F): HA 3.979 3.979 4.221 -0.242
RESID 49 (F): C 177.254 177.254 177.102 0.152
RESID 49 (F): CA 60.162 60.162 60.475 -0.313
RESID 49 (F): CB 38.083 38.083 39.276 -1.193
RESID 49 (F): H 7.473 7.473 7.511 -0.038
RESID 50 (I): N 117.601 117.601 122.110 -4.509
RESID 50 (I): HA 3.541 3.541 3.904 -0.363
RESID 50 (I): C 176.891 176.891 176.760 0.131
RESID 50 (I): CA 59.652 59.652 62.900 -3.248
RESID 50 (I): CB 39.209 39.209 38.173 1.036
RESID 50 (I): H 7.020 7.020 8.052 -1.032
RESID 51 (I): N 114.824 114.824 115.332 -0.508
RESID 51 (I): HA 2.893 2.893 2.966 -0.073
RESID 51 (I): C 177.092 177.092 176.467 0.625
RESID 51 (I): CA 64.204 64.204 62.569 1.635
RESID 51 (I): CB 36.920 36.920 36.253 0.667
RESID 51 (I): H 7.216 7.216 7.404 -0.188
RESID 52 (Q): N 116.767 116.767 118.359 -1.592
RESID 52 (Q): HA 3.770 3.770 3.847 -0.077
RESID 52 (Q): C 176.442 176.442 176.854 -0.412
RESID 52 (Q): CA 57.270 57.270 57.602 -0.332
RESID 52 (Q): CB 29.020 29.020 28.630 0.390
RESID 52 (Q): H 6.416 6.416 6.992 -0.576
RESID 53 (F): N 115.400 115.400 115.862 -0.462
RESID 53 (F): HA 4.577 4.577 4.417 0.160
RESID 53 (F): C 174.993 174.993 175.972 -0.979
RESID 53 (F): CA 56.895 56.895 58.108 -1.213
RESID 53 (F): CB 39.533 39.533 39.795 -0.262
RESID 53 (F): H 7.216 7.216 6.908 0.308
RESID 54 (L): N 118.096 118.096 120.585 -2.489
RESID 54 (L): HA 4.091 4.091 3.721 0.370
RESID 54 (L): C 175.467 175.467 176.328 -0.861
RESID 54 (L): CA 53.571 53.571 54.295 -0.724
RESID 54 (L): CB 41.707 41.707 41.031 0.677
RESID 54 (L): H 6.668 6.668 7.187 -0.519
RESID 55 (D): N 123.723 123.723 123.440 0.283
RESID 55 (D): HA 4.815 4.815 4.656 0.159
RESID 55 (D): C 177.896 177.896 177.238 0.658
RESID 55 (D): CA 53.098 53.098 54.398 -1.300
RESID 55 (D): CB 42.662 42.662 42.732 -0.070
RESID 55 (D): H 8.687 8.687 8.568 0.119
RESID 56 (R): N 124.370 124.370 125.337 -0.967
RESID 56 (R): HA 4.310 4.310 4.299 0.011
RESID 56 (R): C 178.201 178.201 176.640 1.561
RESID 56 (R): CA 58.958 58.958 57.158 1.800
RESID 56 (R): CB 30.578 30.578 28.994 1.584
RESID 56 (R): H 8.758 8.758 8.818 -0.060
RESID 57 (R): N 120.411 120.411 117.011 3.400
RESID 57 (R): HA 4.294 4.294 4.392 -0.098
RESID 57 (R): C 177.064 177.064 175.406 1.658
RESID 57 (R): CA 57.532 57.532 56.559 0.973
RESID 57 (R): CB 30.692 30.692 32.019 -1.327
RESID 57 (R): H 9.150 9.150 8.424 0.726
RESID 58 (L): N 119.445 119.445 121.153 -1.708
RESID 58 (L): HA 4.704 4.704 4.572 0.132
RESID 58 (L): C 176.450 176.450 175.332 1.118
RESID 58 (L): CA 54.279 54.279 53.657 0.622
RESID 58 (L): CB 43.258 43.258 43.625 -0.367
RESID 58 (L): H 8.328 8.328 7.854 0.474
RESID 59 (S): N 116.536 116.536 114.295 2.241
RESID 59 (S): HA 5.505 5.505 5.235 0.270
RESID 59 (S): C 173.263 173.263 173.110 0.153
RESID 59 (S): CA 57.199 57.199 57.119 0.080
RESID 59 (S): CB 65.064 65.064 64.927 0.137
RESID 59 (S): H 8.470 8.470 8.484 -0.014
RESID 60 (Y): N 120.274 120.274 123.766 -3.492
RESID 60 (Y): HA 4.277 4.277 4.903 -0.626
RESID 60 (Y): C 175.560 175.560 175.951 -0.391
RESID 60 (Y): CA 56.472 56.472 56.985 -0.513
RESID 60 (Y): CB 41.507 41.507 39.424 2.083
RESID 60 (Y): H 8.897 8.897 9.230 -0.333
RESID 61 (F): N 123.635 123.635 122.188 1.447
RESID 61 (F): HA 5.288 5.288 4.483 0.805
RESID 61 (F): C 175.433 175.433 175.331 0.102
RESID 61 (F): CA 61.075 61.075 61.025 0.050
RESID 61 (F): CB 40.869 40.869 39.540 1.329
RESID 61 (F): H 9.521 9.521 8.950 0.571
RESID 62 (L): N 114.382 114.382 120.327 -5.945
RESID 62 (L): HA 5.073 5.073 4.743 0.330
RESID 62 (L): C 179.521 179.521 177.888 1.633
RESID 62 (L): CA 51.783 51.783 53.066 -1.282
RESID 62 (L): CB 46.276 46.276 44.152 2.124
RESID 62 (L): H 8.394 8.394 8.687 -0.293
RESID 63 (G): N 106.675 106.675 108.330 -1.655
RESID 63 (G): C 172.404 172.404 174.249 -1.845
RESID 63 (G): CA 48.393 48.393 46.143 2.250
RESID 63 (G): H 9.253 9.253 8.513 0.740
RESID 64 (L): N 124.754 124.754 121.113 3.641
RESID 64 (L): HA 4.584 4.584 4.240 0.344
RESID 64 (L): CA 54.302 54.302 54.809 -0.507
RESID 64 (L): CB 43.272 43.272 40.414 2.858
RESID 64 (L): H 6.840 6.840 7.623 -0.783
RESID 65 (R): N 124.476 124.476 125.121 -0.645
RESID 65 (R): HA 5.160 5.160 4.086 1.074
RESID 65 (R): C 174.245 174.245 174.050 0.195
RESID 65 (R): CA 54.904 54.904 54.389 0.515
RESID 65 (R): CB 34.531 34.531 32.724 1.807
RESID 65 (R): H 8.218 8.218 8.982 -0.764
RESID 66 (D): N 126.754 126.754 126.426 0.328
RESID 66 (D): HA 4.429 4.429 4.698 -0.269
RESID 66 (D): C 176.516 176.516 174.848 1.668
RESID 66 (D): CA 51.854 51.854 52.899 -1.045
RESID 66 (D): CB 39.768 39.768 42.641 -2.873
RESID 66 (D): H 8.756 8.756 7.789 0.967
RESID 67 (E): N 123.390 123.390 125.828 -2.438
RESID 67 (E): HA 3.776 3.776 3.942 -0.166
RESID 67 (E): C 175.648 175.648 177.410 -1.762
RESID 67 (E): CA 58.848 58.848 59.297 -0.449
RESID 67 (E): CB 30.316 30.316 29.252 1.064
RESID 67 (E): H 8.488 8.488 8.449 0.039
RESID 68 (N): N 114.882 114.882 117.908 -3.026
RESID 68 (N): HA 4.664 4.664 4.553 0.111
RESID 68 (N): C 174.482 174.482 174.379 0.103
RESID 68 (N): CA 52.914 52.914 52.136 0.778
RESID 68 (N): CB 39.412 39.412 37.761 1.651
RESID 68 (N): H 8.336 8.336 8.441 -0.105
RESID 69 (A): N 118.915 118.915 120.056 -1.141
RESID 69 (A): HA 3.874 3.874 4.109 -0.235
RESID 69 (A): C 177.082 177.082 177.441 -0.359
RESID 69 (A): CA 53.632 53.632 52.979 0.653
RESID 69 (A): CB 17.171 17.171 16.502 0.669
RESID 69 (A): H 7.444 7.444 7.415 0.029
RESID 70 (K): N 117.439 117.439 120.033 -2.594
RESID 70 (K): HA 4.318 4.318 4.288 0.030
RESID 70 (K): C 177.726 177.726 178.251 -0.525
RESID 70 (K): CA 55.423 55.423 56.486 -1.063
RESID 70 (K): CB 32.736 32.736 33.022 -0.286
RESID 70 (K): H 7.925 7.925 8.818 -0.893
RESID 71 (G): C 175.127 175.127 173.792 1.335
RESID 71 (G): CA 45.674 45.674 46.025 -0.351
RESID 72 (Q): N 124.084 124.084 122.159 1.925
RESID 72 (Q): HA 4.391 4.391 4.390 0.001
RESID 72 (Q): C 174.283 174.283 175.603 -1.320
RESID 72 (Q): CA 53.157 53.157 53.874 -0.717
RESID 72 (Q): CB 27.633 27.633 27.918 -0.285
RESID 72 (Q): H 7.749 7.749 7.658 0.091
RESID 73 (W): N 121.803 121.803 126.201 -4.398
RESID 73 (W): HA 3.905 3.905 4.315 -0.410
RESID 73 (W): C 175.776 175.776 176.048 -0.272
RESID 73 (W): CA 56.821 56.821 58.898 -2.077
RESID 73 (W): CB 28.876 28.876 29.596 -0.720
RESID 73 (W): H 6.599 6.599 8.132 -1.533
RESID 74 (R): N 119.549 119.549 121.966 -2.417
RESID 74 (R): HA 4.706 4.706 4.895 -0.189
RESID 74 (R): C 176.980 176.980 175.544 1.436
RESID 74 (R): CA 54.333 54.333 54.468 -0.134
RESID 74 (R): CB 34.623 34.623 33.530 1.093
RESID 74 (R): H 8.443 8.443 8.357 0.086
RESID 75 (W): N 125.690 125.690 129.477 -3.787
RESID 75 (W): HA 5.427 5.427 5.218 0.209
RESID 75 (W): C 180.474 180.474 177.543 2.931
RESID 75 (W): CA 55.766 55.766 58.074 -2.308
RESID 75 (W): CB 31.030 31.030 28.540 2.490
RESID 75 (W): H 9.052 9.052 9.550 -0.498
RESID 76 (V): HA 4.278 4.278 3.946 0.332
RESID 76 (V): C 175.431 175.431 176.043 -0.612
RESID 76 (V): CA 64.564 64.564 66.860 -2.296
RESID 76 (V): CB 32.369 32.369 30.642 1.727
RESID 77 (D): N 119.941 119.941 120.131 -0.190
RESID 77 (D): HA 3.978 3.978 4.638 -0.660
RESID 77 (D): C 176.293 176.293 176.879 -0.586
RESID 77 (D): CA 52.759 52.759 56.216 -3.457
RESID 77 (D): CB 40.410 40.410 41.499 -1.089
RESID 77 (D): H 8.004 8.004 8.507 -0.503
RESID 78 (Q): N 109.962 109.962 115.651 -5.689
RESID 78 (Q): HA 4.125 4.125 4.605 -0.480
RESID 78 (Q): C 176.387 176.387 176.288 0.099
RESID 78 (Q): CA 57.792 57.792 56.196 1.596
RESID 78 (Q): CB 26.101 26.101 29.914 -3.813
RESID 78 (Q): H 8.124 8.124 8.332 -0.208
RESID 79 (T): N 121.656 121.656 120.688 0.968
RESID 79 (T): HA 4.250 4.250 4.456 -0.206
RESID 79 (T): C 172.901 172.901 172.524 0.377
RESID 79 (T): CA 63.165 63.165 62.350 0.815
RESID 79 (T): CB 69.427 69.427 68.968 0.459
RESID 79 (T): H 8.172 8.172 7.957 0.215
RESID 80 (P): HA 4.522 4.522 4.702 -0.180
RESID 80 (P): C 176.940 176.940 176.547 0.393
RESID 80 (P): CA 63.688 63.688 62.831 0.857
RESID 80 (P): CB 32.187 32.187 32.600 -0.413
RESID 81 (F): N 125.403 125.403 120.918 4.485
RESID 81 (F): HA 4.909 4.909 4.858 0.051
RESID 81 (F): C 174.853 174.853 174.512 0.341
RESID 81 (F): CA 58.353 58.353 59.113 -0.760
RESID 81 (F): CB 40.019 40.019 40.303 -0.284
RESID 81 (F): H 9.015 9.015 8.370 0.645
RESID 82 (N): N 129.264 129.264 122.679 6.585
RESID 82 (N): HA 5.055 5.055 4.991 0.064
RESID 82 (N): C 173.643 173.643 172.806 0.837
RESID 82 (N): CA 48.803 48.803 49.984 -1.181
RESID 82 (N): CB 39.495 39.495 39.543 -0.048
RESID 82 (N): H 8.985 8.985 7.803 1.182
RESID 83 (P): HA 4.003 4.003 4.240 -0.237
RESID 83 (P): C 177.123 177.123 176.935 0.188
RESID 83 (P): CA 63.785 63.785 64.673 -0.888
RESID 83 (P): CB 32.514 32.514 32.244 0.270
RESID 84 (R): N 114.801 114.801 117.702 -2.901
RESID 84 (R): HA 4.323 4.323 4.058 0.265
RESID 84 (R): C 176.890 176.890 176.542 0.348
RESID 84 (R): CA 56.003 56.003 57.424 -1.421
RESID 84 (R): CB 30.158 30.158 29.759 0.399
RESID 84 (R): H 7.697 7.697 7.997 -0.300
RESID 85 (R): N 123.958 123.958 119.891 4.067
RESID 85 (R): HA 4.305 4.305 3.775 0.530
RESID 85 (R): C 173.017 173.017 174.659 -1.642
RESID 85 (R): CA 53.809 53.809 56.139 -2.330
RESID 85 (R): CB 30.040 30.040 28.782 1.258
RESID 85 (R): H 7.596 7.596 8.005 -0.409
RESID 86 (V): N 110.039 110.039 121.689 -11.650
RESID 86 (V): HA 3.799 3.799 3.325 0.474
RESID 86 (V): CA 58.266 58.266 61.183 -2.917
RESID 86 (V): CB 34.226 34.226 33.489 0.737
RESID 86 (V): H 6.570 6.570 6.885 -0.315
RESID 87 (F): HA 4.322 4.322 4.499 -0.177
RESID 87 (F): C 173.471 173.471 174.966 -1.495
RESID 87 (F): CA 55.377 55.377 55.486 -0.109
RESID 87 (F): CB 37.384 37.384 38.931 -1.547
RESID 88 (W): N 118.538 118.538 121.167 -2.629
RESID 88 (W): HA 4.802 4.802 5.006 -0.204
RESID 88 (W): C 179.297 179.297 177.848 1.449
RESID 88 (W): CA 57.237 57.237 57.983 -0.746
RESID 88 (W): CB 31.550 31.550 29.845 1.705
RESID 88 (W): H 6.633 6.633 8.021 -1.388
RESID 89 (H): N 122.693 122.693 120.107 2.586
RESID 89 (H): HA 4.371 4.371 4.411 -0.040
RESID 89 (H): C 175.621 175.621 176.230 -0.609
RESID 89 (H): CA 58.121 58.121 59.389 -1.268
RESID 89 (H): CB 32.712 32.712 30.688 2.024
RESID 89 (H): H 9.473 9.473 8.830 0.643
RESID 90 (K): N 120.826 120.826 115.410 5.416
RESID 90 (K): HA 4.111 4.111 4.164 -0.053
RESID 90 (K): C 177.228 177.228 175.771 1.457
RESID 90 (K): CA 58.242 58.242 57.893 0.349
RESID 90 (K): CB 32.482 32.482 30.283 2.199
RESID 90 (K): H 8.741 8.741 9.344 -0.603
RESID 91 (N): N 117.166 117.166 116.351 0.815
RESID 91 (N): HA 4.316 4.316 4.805 -0.489
RESID 91 (N): C 173.391 173.391 174.882 -1.491
RESID 91 (N): CA 55.335 55.335 52.352 2.983
RESID 91 (N): CB 37.385 37.385 38.733 -1.348
RESID 91 (N): H 8.906 8.906 8.327 0.579
RESID 92 (E): N 116.991 116.991 121.420 -4.429
RESID 92 (E): HA 4.287 4.287 4.420 -0.133
RESID 92 (E): C 173.188 173.188 175.767 -2.579
RESID 92 (E): CA 53.271 53.271 55.198 -1.927
RESID 92 (E): CB 30.454 30.454 29.631 0.823
RESID 92 (E): H 7.738 7.738 8.185 -0.447
RESID 95 (N): HA 4.644 4.644 5.105 -0.461
RESID 95 (N): C 175.699 175.699 175.444 0.255
RESID 95 (N): CA 53.459 53.459 53.311 0.148
RESID 95 (N): CB 38.725 38.725 39.418 -0.693
RESID 96 (S): N 116.489 116.489 118.313 -1.824
RESID 96 (S): HA 4.405 4.405 4.402 0.003
RESID 96 (S): C 174.831 174.831 174.644 0.187
RESID 96 (S): CA 58.753 58.753 58.003 0.750
RESID 96 (S): CB 64.216 64.216 63.729 0.487
RESID 96 (S): H 8.118 8.118 8.291 -0.173
RESID 97 (Q): N 121.023 121.023 124.909 -3.886
RESID 97 (Q): HA 4.252 4.252 4.325 -0.073
RESID 97 (Q): C 176.063 176.063 175.776 0.287
RESID 97 (Q): CA 55.957 55.957 54.969 0.988
RESID 97 (Q): CB 29.528 29.528 28.636 0.892
RESID 97 (Q): H 8.371 8.371 8.359 0.012
RESID 98 (G): N 110.498 110.498 108.353 2.145
RESID 98 (G): C 172.460 172.460 173.153 -0.693
RESID 98 (G): CA 44.936 44.936 45.069 -0.133
RESID 98 (G): H 8.080 8.080 7.386 0.694
RESID 99 (E): N 119.919 119.919 123.290 -3.371
RESID 99 (E): HA 4.271 4.271 3.773 0.498
RESID 99 (E): C 176.605 176.605 174.303 2.302
RESID 99 (E): CA 56.508 56.508 56.867 -0.359
RESID 99 (E): CB 29.469 29.469 27.934 1.534
RESID 99 (E): H 8.004 8.004 8.864 -0.860
RESID 100 (N): HA 5.280 5.280 5.162 0.118
RESID 100 (N): CA 53.381 53.381 52.156 1.225
RESID 100 (N): CB 41.917 41.917 40.226 1.691
RESID 101 (C): N 121.118 121.118 121.294 -0.176
RESID 101 (C): HA 5.490 5.490 5.222 0.268
RESID 101 (C): CA 59.338 59.338 58.581 0.757
RESID 101 (C): CB 43.778 43.778 31.715 12.063
RESID 101 (C): H 9.707 9.707 9.214 0.493
RESID 102 (V): HA 5.186 5.186 5.570 -0.384
RESID 102 (V): C 175.530 175.530 174.176 1.354
RESID 102 (V): CA 63.033 63.033 59.691 3.342
RESID 102 (V): CB 35.154 35.154 34.578 0.576
RESID 103 (V): N 115.890 115.890 121.203 -5.313
RESID 103 (V): HA 5.348 5.348 4.859 0.489
RESID 103 (V): C 175.136 175.136 174.151 0.985
RESID 103 (V): CA 57.737 57.737 58.892 -1.155
RESID 103 (V): CB 35.134 35.134 35.258 -0.124
RESID 103 (V): H 8.698 8.698 8.809 -0.111
RESID 104 (L): N 124.477 124.477 123.348 1.129
RESID 104 (L): HA 4.976 4.976 5.018 -0.042
RESID 104 (L): C 176.248 176.248 176.050 0.198
RESID 104 (L): CA 54.993 54.993 54.482 0.511
RESID 104 (L): CB 44.842 44.842 42.248 2.595
RESID 104 (L): H 9.453 9.453 8.988 0.465
RESID 105 (V): N 123.109 123.109 124.166 -1.057
RESID 105 (V): HA 5.015 5.015 4.678 0.337
RESID 105 (V): C 173.635 173.635 173.702 -0.067
RESID 105 (V): CA 61.233 61.233 59.184 2.050
RESID 105 (V): CB 36.634 36.634 36.059 0.575
RESID 105 (V): H 9.477 9.477 8.592 0.885
RESID 106 (Y): N 136.491 136.491 128.861 7.630
RESID 106 (Y): HA 4.465 4.465 4.109 0.356
RESID 106 (Y): C 175.009 175.009 173.741 1.268
RESID 106 (Y): CA 57.049 57.049 57.926 -0.877
RESID 106 (Y): CB 37.951 37.951 37.229 0.722
RESID 106 (Y): H 9.509 9.509 8.306 1.203
RESID 107 (N): N 124.433 124.433 124.722 -0.289
RESID 107 (N): HA 4.550 4.550 4.552 -0.002
RESID 107 (N): C 173.919 173.919 174.461 -0.542
RESID 107 (N): CA 52.609 52.609 53.235 -0.626
RESID 107 (N): CB 41.010 41.010 40.888 0.122
RESID 107 (N): H 8.329 8.329 8.420 -0.091
RESID 108 (Q): N 119.681 119.681 121.065 -1.384
RESID 108 (Q): HA 3.654 3.654 3.889 -0.235
RESID 108 (Q): C 175.060 175.060 174.563 0.497
RESID 108 (Q): CA 57.606 57.606 56.877 0.729
RESID 108 (Q): CB 26.264 26.264 27.646 -1.382
RESID 108 (Q): H 8.558 8.558 8.947 -0.389
RESID 109 (D): N 109.712 109.712 113.620 -3.908
RESID 109 (D): HA 3.977 3.977 3.550 0.427
RESID 109 (D): C 174.354 174.354 174.342 0.012
RESID 109 (D): CA 55.199 55.199 55.091 0.108
RESID 109 (D): CB 40.026 40.026 39.269 0.757
RESID 109 (D): H 8.199 8.199 8.480 -0.281
RESID 110 (K): N 115.590 115.590 113.309 2.281
RESID 110 (K): HA 4.552 4.552 4.661 -0.109
RESID 110 (K): C 174.674 174.674 174.558 0.116
RESID 110 (K): CA 55.469 55.469 54.164 1.305
RESID 110 (K): CB 35.589 35.589 35.147 0.442
RESID 110 (K): H 7.081 7.081 6.789 0.292
RESID 111 (W): N 122.248 122.248 122.610 -0.362
RESID 111 (W): HA 5.073 5.073 5.176 -0.103
RESID 111 (W): C 175.920 175.920 175.795 0.125
RESID 111 (W): CA 57.189 57.189 57.332 -0.143
RESID 111 (W): CB 30.869 30.869 28.674 2.195
RESID 111 (W): H 8.650 8.650 8.754 -0.104
RESID 112 (A): N 124.184 124.184 125.027 -0.843
RESID 112 (A): HA 4.168 4.168 4.724 -0.556
RESID 112 (A): C 174.995 174.995 175.692 -0.697
RESID 112 (A): CA 52.315 52.315 50.601 1.714
RESID 112 (A): CB 16.882 16.882 21.695 -4.812
RESID 112 (A): H 8.790 8.790 8.545 0.245
RESID 113 (W): N 118.725 118.725 120.259 -1.534
RESID 113 (W): HA 6.156 6.156 4.971 1.185
RESID 113 (W): C 177.471 177.471 176.162 1.309
RESID 113 (W): CA 54.615 54.615 55.615 -1.000
RESID 113 (W): CB 32.374 32.374 28.950 3.424
RESID 113 (W): H 8.969 8.969 8.686 0.283
RESID 114 (N): N 120.479 120.479 120.023 0.456
RESID 114 (N): HA 5.490 5.490 5.636 -0.146
RESID 114 (N): C 174.708 174.708 173.528 1.180
RESID 114 (N): CA 51.758 51.758 51.771 -0.013
RESID 114 (N): CB 42.018 42.018 42.794 -0.776
RESID 114 (N): H 9.518 9.518 8.744 0.774
RESID 115 (D): N 118.209 118.209 125.357 -7.148
RESID 115 (D): HA 5.871 5.871 5.286 0.585
RESID 115 (D): C 174.291 174.291 175.875 -1.584
RESID 115 (D): CA 52.187 52.187 54.133 -1.946
RESID 115 (D): CB 40.504 40.504 41.398 -0.894
RESID 115 (D): H 8.563 8.563 8.802 -0.239
RESID 116 (V): N 118.669 118.669 118.562 0.107
RESID 116 (V): HA 4.895 4.895 4.761 0.134
RESID 116 (V): C 172.334 172.334 173.743 -1.409
RESID 116 (V): CA 58.281 58.281 57.951 0.330
RESID 116 (V): CB 34.333 34.333 34.965 -0.632
RESID 116 (V): H 9.369 9.369 9.090 0.279
RESID 117 (P): HA 4.934 4.934 5.067 -0.133
RESID 117 (P): CA 63.076 63.076 62.447 0.630
RESID 117 (P): CB 32.359 32.359 31.874 0.485
RESID 118 (C): HA 4.450 4.450 4.579 -0.129
RESID 118 (C): C 175.583 175.583 175.782 -0.199
RESID 118 (C): CA 58.904 58.904 61.386 -2.482
RESID 118 (C): CB 43.841 43.841 26.759 17.082
RESID 119 (N): N 117.251 117.251 116.661 0.590
RESID 119 (N): HA 4.913 4.913 4.638 0.275
RESID 119 (N): C 174.849 174.849 174.443 0.406
RESID 119 (N): CA 53.142 53.142 53.032 0.110
RESID 119 (N): CB 37.076 37.076 37.708 -0.632
RESID 119 (N): H 8.411 8.411 8.357 0.054
RESID 120 (F): N 123.415 123.415 121.635 1.780
RESID 120 (F): HA 4.546 4.546 4.710 -0.164
RESID 120 (F): C 173.156 173.156 174.727 -1.571
RESID 120 (F): CA 58.360 58.360 56.550 1.810
RESID 120 (F): CB 40.449 40.449 41.363 -0.914
RESID 120 (F): H 8.097 8.097 7.899 0.198
RESID 121 (E): N 119.143 119.143 126.859 -7.716
RESID 121 (E): HA 4.553 4.553 4.370 0.183
RESID 121 (E): C 174.732 174.732 174.716 0.016
RESID 121 (E): CA 54.588 54.588 57.002 -2.414
RESID 121 (E): CB 30.420 30.420 29.252 1.169
RESID 121 (E): H 7.012 7.012 8.498 -1.486
RESID 122 (A): N 125.793 125.793 128.264 -2.471
RESID 122 (A): HA 4.471 4.471 4.737 -0.266
RESID 122 (A): C 177.616 177.616 176.640 0.976
RESID 122 (A): CA 51.243 51.243 50.539 0.704
RESID 122 (A): CB 20.602 20.602 22.850 -2.248
RESID 122 (A): H 8.441 8.441 8.910 -0.469
RESID 123 (S): N 115.420 115.420 115.141 0.279
RESID 123 (S): HA 4.522 4.522 5.289 -0.767
RESID 123 (S): C 172.514 172.514 174.942 -2.428
RESID 123 (S): CA 60.661 60.661 57.996 2.665
RESID 123 (S): CB 62.943 62.943 63.553 -0.610
RESID 123 (S): H 7.716 7.716 8.157 -0.441
RESID 124 (R): N 112.529 112.529 120.331 -7.802
RESID 124 (R): HA 5.490 5.490 4.855 0.635
RESID 124 (R): C 173.779 173.779 174.476 -0.697
RESID 124 (R): CA 55.939 55.939 55.204 0.735
RESID 124 (R): CB 31.925 31.925 34.066 -2.141
RESID 124 (R): H 8.840 8.840 8.190 0.650
RESID 125 (I): N 116.525 116.525 121.132 -4.607
RESID 125 (I): HA 4.718 4.718 4.839 -0.121
RESID 125 (I): C 175.656 175.656 174.677 0.979
RESID 125 (I): CA 60.836 60.836 59.852 0.984
RESID 125 (I): CB 41.558 41.558 40.911 0.647
RESID 125 (I): H 6.989 6.989 8.572 -1.583
RESID 126 (C): N 123.910 123.910 126.859 -2.949
RESID 126 (C): HA 5.570 5.570 5.209 0.361
RESID 126 (C): C 173.662 173.662 173.801 -0.139
RESID 126 (C): CA 51.840 51.840 57.696 -5.856
RESID 126 (C): CB 39.141 39.141 28.383 10.758
RESID 126 (C): H 8.288 8.288 8.902 -0.614
RESID 127 (K): N 124.170 124.170 124.856 -0.686
RESID 127 (K): HA 5.619 5.619 5.553 0.066
RESID 127 (K): C 174.637 174.637 174.745 -0.108
RESID 127 (K): CA 55.235 55.235 54.253 0.982
RESID 127 (K): CB 38.518 38.518 35.405 3.113
RESID 127 (K): H 9.681 9.681 9.577 0.104
RESID 128 (I): N 129.226 129.226 122.499 6.727
RESID 128 (I): HA 4.900 4.900 4.799 0.101
RESID 128 (I): C 172.463 172.463 172.931 -0.468
RESID 128 (I): CA 58.384 58.384 57.466 0.918
RESID 128 (I): CB 43.888 43.888 42.166 1.722
RESID 128 (I): H 9.205 9.205 8.998 0.207
RESID 129 (P): HA 4.991 4.991 4.604 0.387
RESID 129 (P): C 177.954 177.954 177.407 0.547
RESID 129 (P): CA 62.624 62.624 62.883 -0.259
RESID 129 (P): CB 32.501 32.501 32.123 0.378
RESID 130 (G): N 110.745 110.745 107.650 3.095
RESID 130 (G): C 175.022 175.022 175.539 -0.517
RESID 130 (G): CA 46.256 46.256 45.046 1.210
RESID 130 (G): H 8.673 8.673 8.448 0.225
RESID 131 (T): N 112.246 112.246 114.113 -1.867
RESID 131 (T): HA 4.427 4.427 4.024 0.403
RESID 131 (T): C 175.259 175.259 176.015 -0.756
RESID 131 (T): CA 61.500 61.500 65.179 -3.679
RESID 131 (T): CB 69.998 69.998 68.888 1.110
RESID 131 (T): H 7.870 7.870 8.343 -0.473
RESID 132 (T): N 116.455 116.455 117.354 -0.899
RESID 132 (T): HA 4.281 4.281 4.123 0.158
RESID 132 (T): C 174.867 174.867 174.934 -0.067
RESID 132 (T): CA 62.453 62.453 65.772 -3.319
RESID 132 (T): CB 69.868 69.868 68.039 1.829
RESID 132 (T): H 8.120 8.120 8.232 -0.112
RESID 133 (L): N 124.001 124.001 119.252 4.749
RESID 133 (L): HA 4.262 4.262 4.137 0.125
RESID 133 (L): C 177.365 177.365 178.197 -0.832
RESID 133 (L): CA 55.747 55.747 57.279 -1.532
RESID 133 (L): CB 42.322 42.322 41.723 0.599
RESID 133 (L): H 8.117 8.117 7.350 0.767
RESID 134 (N): N 119.222 119.222 116.453 2.769
RESID 134 (N): HA 4.621 4.621 4.612 0.009
RESID 134 (N): C 175.725 175.725 176.251 -0.526
RESID 134 (N): CA 53.625 53.625 54.614 -0.989
RESID 134 (N): CB 38.836 38.836 39.283 -0.447
RESID 134 (N): H 8.325 8.325 7.525 0.800
RESID 135 (A): N 123.649 123.649 124.410 -0.761
RESID 135 (A): HA 4.129 4.129 4.616 -0.487
RESID 135 (A): C 179.061 179.061 177.171 1.890
RESID 135 (A): CA 53.932 53.932 51.411 2.521
RESID 135 (A): CB 18.939 18.939 17.569 1.370
RESID 135 (A): H 8.205 8.205 7.980 0.225
RESID 136 (E): N 119.187 119.187 120.386 -1.199
RESID 136 (E): HA 4.205 4.205 4.208 -0.003
RESID 136 (E): C 177.504 177.504 178.107 -0.603
RESID 136 (E): CA 57.879 57.879 59.394 -1.515
RESID 136 (E): CB 29.646 29.646 28.850 0.796
RESID 136 (E): H 8.349 8.349 7.744 0.605
RESID 137 (N): N 118.988 118.988 119.048 -0.060
RESID 137 (N): HA 4.637 4.637 4.625 0.012
RESID 137 (N): C 176.785 176.785 177.683 -0.898
RESID 137 (N): CA 54.474 54.474 55.734 -1.260
RESID 137 (N): CB 38.709 38.709 38.096 0.613
RESID 137 (N): H 8.259 8.259 8.372 -0.113
RESID 138 (L): N 121.438 121.438 121.643 -0.205
RESID 138 (L): HA 4.135 4.135 4.060 0.075
RESID 138 (L): C 178.872 178.872 178.236 0.636
RESID 138 (L): CA 56.927 56.927 57.843 -0.916
RESID 138 (L): CB 42.001 42.001 42.173 -0.172
RESID 138 (L): H 8.084 8.084 7.810 0.274
RESID 139 (Y): N 120.558 120.558 117.644 2.914
RESID 139 (Y): HA 4.286 4.286 4.224 0.062
RESID 139 (Y): C 177.587 177.587 177.836 -0.249
RESID 139 (Y): CA 60.145 60.145 60.864 -0.719
RESID 139 (Y): CB 38.366 38.366 38.807 -0.441
RESID 139 (Y): H 8.130 8.130 8.170 -0.040
RESID 140 (F): N 120.508 120.508 120.454 0.054
RESID 140 (F): HA 4.355 4.355 4.206 0.149
RESID 140 (F): C 177.425 177.425 176.516 0.909
RESID 140 (F): CA 59.630 59.630 60.869 -1.239
RESID 140 (F): CB 39.252 39.252 39.407 -0.155
RESID 140 (F): H 8.275 8.275 8.026 0.249
RESID 141 (Q): N 119.274 119.274 117.295 1.979
RESID 141 (Q): HA 4.113 4.113 4.215 -0.102
RESID 141 (Q): C 176.976 176.976 175.669 1.307
RESID 141 (Q): CA 57.363 57.363 56.198 1.165
RESID 141 (Q): CB 29.028 29.028 29.235 -0.207
RESID 141 (Q): H 8.250 8.250 7.766 0.484
N HA C CA CB H
RESID 3 (C): 1.184 0.734 -1.097 -3.520 11.705 0.221
RESID 5 (I): ----- -0.051 0.147 0.882 1.239 -----
RESID 6 (D): -3.371 -0.147 ----- ----- ----- 0.192
RESID 7 (W): 2.014 -0.059 0.015 0.826 -0.919 0.329
RESID 8 (R): -3.329 0.214 0.479 -0.467 1.199 0.355
RESID 9 (A): -3.323 0.501 0.442 0.205 2.888 0.435
RESID 10 (F): -5.823 -0.486 -0.528 0.755 -0.842 -0.830
RESID 11 (Q): 1.982 -0.063 0.253 -0.680 -1.398 0.173
RESID 12 (S): 1.836 -0.277 -0.913 1.107 -2.416 -0.241
RESID 13 (N): -2.946 0.335 0.225 -0.349 3.460 0.484
RESID 14 (C): 1.389 0.814 0.909 -4.406 15.510 -0.132
RESID 15 (Y): 0.493 0.372 2.257 1.444 2.709 0.706
RESID 16 (F): -0.962 0.174 0.369 -0.785 -2.239 -0.258
RESID 17 (P): ----- 0.463 0.402 -0.135 -0.225 -----
RESID 18 (L): 1.295 0.123 -0.365 1.268 1.475 -0.063
RESID 19 (T): -3.546 0.390 1.328 -0.165 0.345 -0.258
RESID 20 (D): 0.562 -0.026 -0.337 -0.910 -1.874 0.896
RESID 21 (N): -1.515 -0.553 2.062 0.641 -1.364 -0.415
RESID 22 (K): 2.154 -0.035 0.697 0.818 2.731 -0.248
RESID 23 (T): -5.700 0.871 2.557 -0.299 2.356 -1.178
RESID 24 (W): 2.509 -0.491 1.190 2.311 1.402 -0.144
RESID 25 (A): -0.139 -0.132 2.174 0.594 0.277 1.267
RESID 26 (E): -2.154 0.078 0.598 -0.878 1.274 -0.561
RESID 27 (S): 5.341 -0.213 -2.251 0.906 -0.257 0.076
RESID 28 (E): 3.435 0.198 0.523 0.715 -2.115 0.474
RESID 29 (R): 1.781 -0.040 0.795 0.451 0.040 0.218
RESID 30 (N): 1.676 -0.114 2.398 2.386 1.182 -0.165
RESID 31 (C): -0.947 -0.196 2.382 -3.593 6.242 0.539
RESID 32 (S): 5.183 0.515 2.465 0.238 0.644 0.424
RESID 33 (G): 1.032 ----- -0.101 -0.752 ----- -0.437
RESID 34 (M): 1.366 -0.153 -0.930 0.784 1.186 0.120
RESID 35 (G): -1.244 ----- -0.207 0.152 ----- -0.145
RESID 36 (A): 1.298 0.268 -0.616 -0.776 2.765 0.300
RESID 37 (H): -2.362 -0.348 0.318 0.303 0.347 -0.379
RESID 38 (L): 1.881 0.251 1.493 0.582 0.980 1.180
RESID 39 (M): -3.019 -0.609 -0.515 3.649 2.700 -0.030
RESID 40 (T): 4.178 -1.046 -1.396 -0.557 2.611 -1.586
RESID 41 (I): ----- 0.147 -2.307 -2.646 1.719 -----
RESID 42 (S): -1.391 0.426 -0.409 -1.645 1.230 -0.236
RESID 43 (T): -1.448 0.147 -0.449 -0.152 1.514 -0.069
RESID 44 (E): 1.280 -0.493 0.111 0.043 0.399 0.401
RESID 45 (A): -2.679 -0.074 0.641 0.394 0.306 -0.082
RESID 46 (E): -0.094 0.628 -0.618 0.282 1.315 0.171
RESID 47 (Q): 0.205 -0.116 -1.847 0.874 1.610 -0.738
RESID 48 (N): -2.471 -0.146 -0.010 -0.715 -0.665 0.340
RESID 49 (F): -1.609 -0.242 0.152 -0.313 -1.193 -0.038
RESID 50 (I): -4.509 -0.363 0.131 -3.248 1.036 -1.032
RESID 51 (I): -0.508 -0.073 0.625 1.635 0.667 -0.188
RESID 52 (Q): -1.592 -0.077 -0.412 -0.332 0.390 -0.576
RESID 53 (F): -0.462 0.160 -0.979 -1.213 -0.262 0.308
RESID 54 (L): -2.489 0.370 -0.861 -0.724 0.677 -0.519
RESID 55 (D): 0.283 0.159 0.658 -1.300 -0.070 0.119
RESID 56 (R): -0.967 0.011 1.561 1.800 1.584 -0.060
RESID 57 (R): 3.400 -0.098 1.658 0.973 -1.327 0.726
RESID 58 (L): -1.708 0.132 1.118 0.622 -0.367 0.474
RESID 59 (S): 2.241 0.270 0.153 0.080 0.137 -0.014
RESID 60 (Y): -3.492 -0.626 -0.391 -0.513 2.083 -0.333
RESID 61 (F): 1.447 0.805 0.102 0.050 1.329 0.571
RESID 62 (L): -5.945 0.330 1.633 -1.282 2.124 -0.293
RESID 63 (G): -1.655 ----- -1.845 2.250 ----- 0.740
RESID 64 (L): 3.641 0.344 ----- -0.507 2.858 -0.783
RESID 65 (R): -0.645 1.074 0.195 0.515 1.807 -0.764
RESID 66 (D): 0.328 -0.269 1.668 -1.045 -2.873 0.967
RESID 67 (E): -2.438 -0.166 -1.762 -0.449 1.064 0.039
RESID 68 (N): -3.026 0.111 0.103 0.778 1.651 -0.105
RESID 69 (A): -1.141 -0.235 -0.359 0.653 0.669 0.029
RESID 70 (K): -2.594 0.030 -0.525 -1.063 -0.286 -0.893
RESID 71 (G): ----- ----- 1.335 -0.351 ----- -----
RESID 72 (Q): 1.925 0.001 -1.320 -0.717 -0.285 0.091
RESID 73 (W): -4.398 -0.410 -0.272 -2.077 -0.720 -1.533
RESID 74 (R): -2.417 -0.189 1.436 -0.134 1.093 0.086
RESID 75 (W): -3.787 0.209 2.931 -2.308 2.490 -0.498
RESID 76 (V): ----- 0.332 -0.612 -2.296 1.727 -----
RESID 77 (D): -0.190 -0.660 -0.586 -3.457 -1.089 -0.503
RESID 78 (Q): -5.689 -0.480 0.099 1.596 -3.813 -0.208
RESID 79 (T): 0.968 -0.206 0.377 0.815 0.459 0.215
RESID 80 (P): ----- -0.180 0.393 0.857 -0.413 -----
RESID 81 (F): 4.485 0.051 0.341 -0.760 -0.284 0.645
RESID 82 (N): 6.585 0.064 0.837 -1.181 -0.048 1.182
RESID 83 (P): ----- -0.237 0.188 -0.888 0.270 -----
RESID 84 (R): -2.901 0.265 0.348 -1.421 0.399 -0.300
RESID 85 (R): 4.067 0.530 -1.642 -2.330 1.258 -0.409
RESID 86 (V): -11.650 0.474 ----- -2.917 0.737 -0.315
RESID 87 (F): ----- -0.177 -1.495 -0.109 -1.547 -----
RESID 88 (W): -2.629 -0.204 1.449 -0.746 1.705 -1.388
RESID 89 (H): 2.586 -0.040 -0.609 -1.268 2.024 0.643
RESID 90 (K): 5.416 -0.053 1.457 0.349 2.199 -0.603
RESID 91 (N): 0.815 -0.489 -1.491 2.983 -1.348 0.579
RESID 92 (E): -4.429 -0.133 -2.579 -1.927 0.823 -0.447
RESID 95 (N): ----- -0.461 0.255 0.148 -0.693 -----
RESID 96 (S): -1.824 0.003 0.187 0.750 0.487 -0.173
RESID 97 (Q): -3.886 -0.073 0.287 0.988 0.892 0.012
RESID 98 (G): 2.145 ----- -0.693 -0.133 ----- 0.694
RESID 99 (E): -3.371 0.498 2.302 -0.359 1.534 -0.860
RESID 100 (N): ----- 0.118 ----- 1.225 1.691 -----
RESID 101 (C): -0.176 0.268 ----- 0.757 12.063 0.493
RESID 102 (V): ----- -0.384 1.354 3.342 0.576 -----
RESID 103 (V): -5.313 0.489 0.985 -1.155 -0.124 -0.111
RESID 104 (L): 1.129 -0.042 0.198 0.511 2.595 0.465
RESID 105 (V): -1.057 0.337 -0.067 2.050 0.575 0.885
RESID 106 (Y): 7.630 0.356 1.268 -0.877 0.722 1.203
RESID 107 (N): -0.289 -0.002 -0.542 -0.626 0.122 -0.091
RESID 108 (Q): -1.384 -0.235 0.497 0.729 -1.382 -0.389
RESID 109 (D): -3.908 0.427 0.012 0.108 0.757 -0.281
RESID 110 (K): 2.281 -0.109 0.116 1.305 0.442 0.292
RESID 111 (W): -0.362 -0.103 0.125 -0.143 2.195 -0.104
RESID 112 (A): -0.843 -0.556 -0.697 1.714 -4.812 0.245
RESID 113 (W): -1.534 1.185 1.309 -1.000 3.424 0.283
RESID 114 (N): 0.456 -0.146 1.180 -0.013 -0.776 0.774
RESID 115 (D): -7.148 0.585 -1.584 -1.946 -0.894 -0.239
RESID 116 (V): 0.107 0.134 -1.409 0.330 -0.632 0.279
RESID 117 (P): ----- -0.133 ----- 0.630 0.485 -----
RESID 118 (C): ----- -0.129 -0.199 -2.482 17.082 -----
RESID 119 (N): 0.590 0.275 0.406 0.110 -0.632 0.054
RESID 120 (F): 1.780 -0.164 -1.571 1.810 -0.914 0.198
RESID 121 (E): -7.716 0.183 0.016 -2.414 1.169 -1.486
RESID 122 (A): -2.471 -0.266 0.976 0.704 -2.248 -0.469
RESID 123 (S): 0.279 -0.767 -2.428 2.665 -0.610 -0.441
RESID 124 (R): -7.802 0.635 -0.697 0.735 -2.141 0.650
RESID 125 (I): -4.607 -0.121 0.979 0.984 0.647 -1.583
RESID 126 (C): -2.949 0.361 -0.139 -5.856 10.758 -0.614
RESID 127 (K): -0.686 0.066 -0.108 0.982 3.113 0.104
RESID 128 (I): 6.727 0.101 -0.468 0.918 1.722 0.207
RESID 129 (P): ----- 0.387 0.547 -0.259 0.378 -----
RESID 130 (G): 3.095 ----- -0.517 1.210 ----- 0.225
RESID 131 (T): -1.867 0.403 -0.756 -3.679 1.110 -0.473
RESID 132 (T): -0.899 0.158 -0.067 -3.319 1.829 -0.112
RESID 133 (L): 4.749 0.125 -0.832 -1.532 0.599 0.767
RESID 134 (N): 2.769 0.009 -0.526 -0.989 -0.447 0.800
RESID 135 (A): -0.761 -0.487 1.890 2.521 1.370 0.225
RESID 136 (E): -1.199 -0.003 -0.603 -1.515 0.796 0.605
RESID 137 (N): -0.060 0.012 -0.898 -1.260 0.613 -0.113
RESID 138 (L): -0.205 0.075 0.636 -0.916 -0.172 0.274
RESID 139 (Y): 2.914 0.062 -0.249 -0.719 -0.441 -0.040
RESID 140 (F): 0.054 0.149 0.909 -1.239 -0.155 0.249
RESID 141 (Q): 1.979 -0.102 1.307 1.165 -0.207 0.484
DATA CS_STAT_INFO N RMS: 3.217 ppm Count: 122 Average Difference: 0.514 +/- 3.188 ppm
DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 143 Average Difference: -0.039 +/- 0.364 ppm
DATA CS_STAT_INFO C RMS: 1.130 ppm Count: 131 Average Difference: -0.127 +/- 1.127 ppm
DATA CS_STAT_INFO CA RMS: 1.568 ppm Count: 136 Average Difference: 0.175 +/- 1.564 ppm
DATA CS_STAT_INFO CB RMS: 3.120 ppm Count: 130 Average Difference: -0.996 +/- 2.968 ppm
DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 122 Average Difference: 0.003 +/- 0.582 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 2 (V): HA 3.787 3.787 4.417 -0.630
RESID 2 (V): C 172.250 172.250 173.923 -1.673
RESID 2 (V): CA 61.294 61.294 61.307 -0.013
RESID 2 (V): CB 33.708 33.708 34.565 -0.857
RESID 3 (C): N 121.988 121.988 123.937 -1.949
RESID 3 (C): HA 5.205 5.205 4.689 0.516
RESID 3 (C): C 171.993 171.993 172.572 -0.579
RESID 3 (C): CA 52.044 52.044 56.253 -4.209
RESID 3 (C): CB 39.461 39.461 28.581 10.880
RESID 3 (C): H 8.628 8.628 8.374 0.254
RESID 5 (I): HA 3.823 3.823 3.859 -0.036
RESID 5 (I): C 176.622 176.622 175.364 1.258
RESID 5 (I): CA 63.300 63.300 62.512 0.788
RESID 5 (I): CB 38.044 38.044 36.015 2.029
RESID 6 (D): N 117.894 117.894 126.102 -8.208
RESID 6 (D): HA 4.344 4.344 4.755 -0.411
RESID 6 (D): H 8.606 8.606 8.554 0.052
RESID 7 (W): N 120.564 120.564 123.124 -2.560
RESID 7 (W): HA 4.690 4.690 4.547 0.143
RESID 7 (W): C 176.415 176.415 176.642 -0.227
RESID 7 (W): CA 58.038 58.038 58.721 -0.683
RESID 7 (W): CB 28.771 28.771 28.768 0.003
RESID 7 (W): H 8.208 8.208 7.984 0.224
RESID 8 (R): N 119.872 119.872 124.603 -4.731
RESID 8 (R): HA 4.686 4.686 4.235 0.451
RESID 8 (R): C 176.146 176.146 176.218 -0.072
RESID 8 (R): CA 53.941 53.941 54.321 -0.380
RESID 8 (R): CB 31.563 31.563 28.215 3.348
RESID 8 (R): H 9.456 9.456 8.879 0.577
RESID 9 (A): N 127.265 127.265 129.159 -1.894
RESID 9 (A): HA 5.391 5.391 4.763 0.628
RESID 9 (A): C 176.927 176.927 176.495 0.432
RESID 9 (A): CA 52.010 52.010 51.670 0.340
RESID 9 (A): CB 22.663 22.663 19.882 2.781
RESID 9 (A): H 8.819 8.819 8.430 0.389
RESID 10 (F): N 120.450 120.450 127.333 -6.883
RESID 10 (F): HA 4.194 4.194 4.776 -0.582
RESID 10 (F): C 174.606 174.606 174.896 -0.290
RESID 10 (F): CA 58.526 58.526 58.016 0.510
RESID 10 (F): CB 40.861 40.861 41.635 -0.774
RESID 10 (F): H 8.202 8.202 9.186 -0.984
RESID 11 (Q): N 126.391 126.391 124.719 1.672
RESID 11 (Q): HA 3.461 3.461 3.716 -0.255
RESID 11 (Q): C 175.859 175.859 175.015 0.844
RESID 11 (Q): CA 57.252 57.252 58.312 -1.060
RESID 11 (Q): CB 25.962 25.962 26.882 -0.920
RESID 11 (Q): H 8.872 8.872 8.595 0.277
RESID 12 (S): N 113.087 113.087 115.158 -2.071
RESID 12 (S): HA 4.252 4.252 4.564 -0.312
RESID 12 (S): C 173.339 173.339 172.901 0.438
RESID 12 (S): CA 59.795 59.795 57.829 1.966
RESID 12 (S): CB 62.943 62.943 64.955 -2.012
RESID 12 (S): H 8.189 8.189 8.190 -0.001
RESID 13 (N): N 118.336 118.336 119.268 -0.932
RESID 13 (N): HA 5.256 5.256 5.330 -0.074
RESID 13 (N): C 174.330 174.330 172.876 1.454
RESID 13 (N): CA 52.342 52.342 52.243 0.099
RESID 13 (N): CB 43.458 43.458 42.848 0.610
RESID 13 (N): H 8.242 8.242 7.867 0.375
RESID 14 (C): N 118.315 118.315 118.231 0.084
RESID 14 (C): HA 5.861 5.861 5.247 0.614
RESID 14 (C): C 174.314 174.314 173.390 0.924
RESID 14 (C): CA 53.685 53.685 57.904 -4.219
RESID 14 (C): CB 44.019 44.019 29.303 14.716
RESID 14 (C): H 8.592 8.592 8.840 -0.248
RESID 15 (Y): N 121.588 121.588 121.925 -0.337
RESID 15 (Y): HA 5.777 5.777 5.075 0.702
RESID 15 (Y): C 176.333 176.333 174.285 2.048
RESID 15 (Y): CA 57.616 57.616 55.962 1.654
RESID 15 (Y): CB 44.583 44.583 40.799 3.784
RESID 15 (Y): H 9.947 9.947 9.220 0.727
RESID 16 (F): N 121.989 121.989 123.943 -1.954
RESID 16 (F): HA 4.911 4.911 4.717 0.194
RESID 16 (F): C 172.937 172.937 172.693 0.244
RESID 16 (F): CA 53.398 53.398 53.647 -0.249
RESID 16 (F): CB 40.070 40.070 41.865 -1.795
RESID 16 (F): H 8.717 8.717 9.032 -0.315
RESID 17 (P): HA 5.116 5.116 4.694 0.422
RESID 17 (P): C 175.445 175.445 175.125 0.320
RESID 17 (P): CA 61.488 61.488 61.750 -0.262
RESID 17 (P): CB 31.991 31.991 31.899 0.092
RESID 18 (L): N 126.062 126.062 125.639 0.423
RESID 18 (L): HA 4.681 4.681 4.496 0.185
RESID 18 (L): C 177.391 177.391 177.640 -0.249
RESID 18 (L): CA 55.360 55.360 53.957 1.403
RESID 18 (L): CB 45.482 45.482 43.726 1.756
RESID 18 (L): H 9.054 9.054 9.008 0.046
RESID 19 (T): N 109.256 109.256 112.202 -2.946
RESID 19 (T): HA 4.612 4.612 4.311 0.301
RESID 19 (T): C 175.613 175.613 174.008 1.605
RESID 19 (T): CA 62.236 62.236 61.078 1.158
RESID 19 (T): CB 69.530 69.530 68.976 0.554
RESID 19 (T): H 8.303 8.303 8.608 -0.305
RESID 20 (D): N 121.645 121.645 121.673 -0.028
RESID 20 (D): HA 4.457 4.457 4.569 -0.112
RESID 20 (D): C 174.684 174.684 175.084 -0.400
RESID 20 (D): CA 53.118 53.118 53.185 -0.067
RESID 20 (D): CB 40.069 40.069 42.027 -1.958
RESID 20 (D): H 8.834 8.834 7.837 0.997
RESID 21 (N): N 118.648 118.648 118.422 0.226
RESID 21 (N): HA 4.646 4.646 4.766 -0.120
RESID 21 (N): C 176.542 176.542 174.667 1.875
RESID 21 (N): CA 53.452 53.452 53.946 -0.494
RESID 21 (N): CB 39.453 39.453 39.315 0.139
RESID 21 (N): H 8.113 8.113 8.456 -0.343
RESID 22 (K): N 122.470 122.470 124.179 -1.709
RESID 22 (K): HA 4.856 4.856 5.149 -0.293
RESID 22 (K): C 176.711 176.711 176.303 0.408
RESID 22 (K): CA 55.665 55.665 54.552 1.113
RESID 22 (K): CB 39.539 39.539 37.306 2.233
RESID 22 (K): H 8.794 8.794 8.792 0.002
RESID 23 (T): N 109.009 109.009 114.210 -5.201
RESID 23 (T): HA 5.647 5.647 4.745 0.902
RESID 23 (T): C 178.411 178.411 175.644 2.767
RESID 23 (T): CA 61.773 61.773 61.232 0.541
RESID 23 (T): CB 71.820 71.820 69.950 1.870
RESID 23 (T): H 8.250 8.250 9.014 -0.764
RESID 24 (W): N 126.345 126.345 122.825 3.520
RESID 24 (W): HA 3.030 3.030 3.565 -0.535
RESID 24 (W): C 178.204 178.204 176.951 1.253
RESID 24 (W): CA 64.581 64.581 62.380 2.201
RESID 24 (W): CB 30.654 30.654 29.274 1.380
RESID 24 (W): H 8.279 8.279 8.557 -0.278
RESID 25 (A): N 119.965 119.965 120.422 -0.457
RESID 25 (A): HA 3.948 3.948 3.984 -0.036
RESID 25 (A): C 182.089 182.089 179.822 2.267
RESID 25 (A): CA 55.890 55.890 55.045 0.845
RESID 25 (A): CB 18.255 18.255 18.091 0.164
RESID 25 (A): H 9.634 9.634 8.215 1.419
RESID 26 (E): N 116.492 116.492 118.750 -2.258
RESID 26 (E): HA 4.063 4.063 3.972 0.091
RESID 26 (E): C 179.756 179.756 179.136 0.620
RESID 26 (E): CA 58.295 58.295 59.161 -0.866
RESID 26 (E): CB 30.483 30.483 29.223 1.260
RESID 26 (E): H 7.392 7.392 8.348 -0.956
RESID 27 (S): N 121.197 121.197 115.635 5.562
RESID 27 (S): HA 3.855 3.855 4.091 -0.236
RESID 27 (S): C 174.299 174.299 176.480 -2.181
RESID 27 (S): CA 63.344 63.344 62.344 1.000
RESID 27 (S): CB 62.329 62.329 62.753 -0.424
RESID 27 (S): H 8.596 8.596 8.423 0.173
RESID 28 (E): N 124.173 124.173 120.128 4.045
RESID 28 (E): HA 4.268 4.268 4.015 0.253
RESID 28 (E): C 178.856 178.856 178.736 0.120
RESID 28 (E): CA 58.199 58.199 57.986 0.213
RESID 28 (E): CB 26.900 26.900 29.029 -2.130
RESID 28 (E): H 8.133 8.133 7.471 0.662
RESID 29 (R): N 120.498 120.498 118.534 1.964
RESID 29 (R): HA 4.043 4.043 4.059 -0.016
RESID 29 (R): C 179.339 179.339 177.814 1.525
RESID 29 (R): CA 59.691 59.691 59.166 0.525
RESID 29 (R): CB 30.235 30.235 30.298 -0.063
RESID 29 (R): H 7.962 7.962 7.714 0.248
RESID 30 (N): N 119.000 119.000 115.862 3.138
RESID 30 (N): HA 4.447 4.447 4.717 -0.270
RESID 30 (N): C 178.153 178.153 175.717 2.436
RESID 30 (N): CA 57.650 57.650 54.418 3.232
RESID 30 (N): CB 40.436 40.436 39.926 0.510
RESID 30 (N): H 7.960 7.960 7.695 0.265
RESID 31 (C): N 116.301 116.301 116.745 -0.444
RESID 31 (C): HA 4.481 4.481 4.644 -0.163
RESID 31 (C): C 178.072 178.072 175.762 2.310
RESID 31 (C): CA 56.410 56.410 60.168 -3.758
RESID 31 (C): CB 34.709 34.709 28.681 6.028
RESID 31 (C): H 8.477 8.477 7.923 0.554
RESID 32 (S): N 119.834 119.834 115.114 4.720
RESID 32 (S): HA 4.700 4.700 3.994 0.706
RESID 32 (S): C 179.062 179.062 176.520 2.542
RESID 32 (S): CA 61.663 61.663 61.155 0.508
RESID 32 (S): CB 62.655 62.655 61.746 0.909
RESID 32 (S): H 9.206 9.206 8.762 0.444
RESID 33 (G): N 111.632 111.632 109.902 1.730
RESID 33 (G): C 174.861 174.861 174.924 -0.063
RESID 33 (G): CA 46.667 46.667 47.327 -0.660
RESID 33 (G): H 8.053 8.053 8.481 -0.428
RESID 34 (M): N 116.998 116.998 118.791 -1.793
RESID 34 (M): HA 4.596 4.596 4.580 0.016
RESID 34 (M): C 175.356 175.356 175.900 -0.544
RESID 34 (M): CA 54.887 54.887 54.358 0.529
RESID 34 (M): CB 33.959 33.959 32.551 1.408
RESID 34 (M): H 7.441 7.441 7.678 -0.237
RESID 35 (G): N 106.474 106.474 107.967 -1.493
RESID 35 (G): C 173.112 173.112 172.892 0.220
RESID 35 (G): CA 45.401 45.401 45.384 0.017
RESID 35 (G): H 7.807 7.807 7.835 -0.028
RESID 36 (A): N 121.833 121.833 119.964 1.869
RESID 36 (A): HA 4.702 4.702 4.754 -0.052
RESID 36 (A): C 174.285 174.285 175.019 -0.734
RESID 36 (A): CA 49.721 49.721 50.422 -0.701
RESID 36 (A): CB 24.662 24.662 22.406 2.256
RESID 36 (A): H 7.693 7.693 7.396 0.297
RESID 37 (H): N 111.683 111.683 114.249 -2.566
RESID 37 (H): HA 5.131 5.131 5.109 0.022
RESID 37 (H): C 175.351 175.351 174.651 0.700
RESID 37 (H): CA 54.573 54.573 54.906 -0.333
RESID 37 (H): CB 34.971 34.971 34.688 0.283
RESID 37 (H): H 8.078 8.078 8.859 -0.781
RESID 38 (L): N 123.260 123.260 121.538 1.722
RESID 38 (L): HA 4.773 4.773 4.770 0.003
RESID 38 (L): C 179.180 179.180 177.999 1.181
RESID 38 (L): CA 56.366 56.366 55.671 0.695
RESID 38 (L): CB 43.656 43.656 42.604 1.052
RESID 38 (L): H 9.964 9.964 9.454 0.510
RESID 39 (M): N 119.511 119.511 123.885 -4.374
RESID 39 (M): HA 3.855 3.855 4.442 -0.587
RESID 39 (M): C 174.874 174.874 175.534 -0.660
RESID 39 (M): CA 58.789 58.789 54.915 3.874
RESID 39 (M): CB 34.405 34.405 31.792 2.613
RESID 39 (M): H 8.409 8.409 8.754 -0.345
RESID 40 (T): N 123.771 123.771 120.713 3.058
RESID 40 (T): HA 4.013 4.013 4.661 -0.648
RESID 40 (T): C 172.936 172.936 174.144 -1.208
RESID 40 (T): CA 59.869 59.869 60.223 -0.354
RESID 40 (T): CB 70.587 70.587 68.004 2.583
RESID 40 (T): H 6.822 6.822 8.412 -1.590
RESID 41 (I): HA 4.249 4.249 3.850 0.399
RESID 41 (I): C 174.349 174.349 175.257 -0.908
RESID 41 (I): CA 59.757 59.757 62.321 -2.564
RESID 41 (I): CB 38.571 38.571 36.388 2.183
RESID 42 (S): N 122.113 122.113 121.783 0.330
RESID 42 (S): HA 4.647 4.647 4.423 0.224
RESID 42 (S): C 174.502 174.502 174.586 -0.084
RESID 42 (S): CA 59.768 59.768 59.261 0.507
RESID 42 (S): CB 64.720 64.720 64.578 0.142
RESID 42 (S): H 9.230 9.230 8.757 0.473
RESID 43 (T): N 108.516 108.516 112.031 -3.515
RESID 43 (T): HA 4.807 4.807 4.732 0.075
RESID 43 (T): C 173.812 173.812 175.144 -1.332
RESID 43 (T): CA 59.249 59.249 60.009 -0.760
RESID 43 (T): CB 73.128 73.128 72.007 1.121
RESID 43 (T): H 7.559 7.559 8.093 -0.534
RESID 44 (E): N 123.057 123.057 124.839 -1.782
RESID 44 (E): HA 3.449 3.449 4.020 -0.571
RESID 44 (E): C 178.262 178.262 178.365 -0.103
RESID 44 (E): CA 59.329 59.329 60.289 -0.960
RESID 44 (E): CB 29.442 29.442 29.465 -0.023
RESID 44 (E): H 9.377 9.377 9.131 0.246
RESID 45 (A): N 119.910 119.910 121.984 -2.074
RESID 45 (A): HA 4.050 4.050 4.270 -0.220
RESID 45 (A): C 180.096 180.096 179.576 0.520
RESID 45 (A): CA 55.180 55.180 55.172 0.007
RESID 45 (A): CB 18.267 18.267 18.348 -0.081
RESID 45 (A): H 8.328 8.328 8.425 -0.097
RESID 46 (E): N 118.861 118.861 118.736 0.125
RESID 46 (E): HA 3.612 3.612 3.448 0.164
RESID 46 (E): C 177.452 177.452 178.490 -1.038
RESID 46 (E): CA 59.284 59.284 59.567 -0.283
RESID 46 (E): CB 30.513 30.513 29.239 1.274
RESID 46 (E): H 7.852 7.852 7.792 0.060
RESID 47 (Q): N 119.473 119.473 118.763 0.710
RESID 47 (Q): HA 3.687 3.687 3.824 -0.137
RESID 47 (Q): C 176.429 176.429 178.221 -1.792
RESID 47 (Q): CA 59.908 59.908 58.975 0.933
RESID 47 (Q): CB 29.976 29.976 28.425 1.551
RESID 47 (Q): H 7.054 7.054 7.700 -0.646
RESID 48 (N): N 115.182 115.182 117.422 -2.240
RESID 48 (N): HA 4.213 4.213 4.290 -0.077
RESID 48 (N): C 176.986 176.986 177.194 -0.208
RESID 48 (N): CA 55.029 55.029 55.981 -0.952
RESID 48 (N): CB 37.558 37.558 38.505 -0.947
RESID 48 (N): H 8.416 8.416 7.984 0.432
RESID 49 (F): N 118.413 118.413 117.561 0.852
RESID 49 (F): HA 3.979 3.979 4.286 -0.307
RESID 49 (F): C 177.254 177.254 177.475 -0.221
RESID 49 (F): CA 60.162 60.162 60.849 -0.687
RESID 49 (F): CB 38.083 38.083 39.280 -1.197
RESID 49 (F): H 7.473 7.473 7.969 -0.496
RESID 50 (I): N 117.601 117.601 122.456 -4.855
RESID 50 (I): HA 3.541 3.541 3.933 -0.392
RESID 50 (I): C 176.891 176.891 176.709 0.182
RESID 50 (I): CA 59.652 59.652 62.675 -3.023
RESID 50 (I): CB 39.209 39.209 37.893 1.316
RESID 50 (I): H 7.020 7.020 8.330 -1.310
RESID 51 (I): N 114.824 114.824 115.328 -0.504
RESID 51 (I): HA 2.893 2.893 2.946 -0.053
RESID 51 (I): C 177.092 177.092 176.502 0.590
RESID 51 (I): CA 64.204 64.204 62.780 1.424
RESID 51 (I): CB 36.920 36.920 36.357 0.563
RESID 51 (I): H 7.216 7.216 7.327 -0.111
RESID 52 (Q): N 116.767 116.767 117.533 -0.766
RESID 52 (Q): HA 3.770 3.770 3.954 -0.184
RESID 52 (Q): C 176.442 176.442 176.686 -0.244
RESID 52 (Q): CA 57.270 57.270 57.267 0.003
RESID 52 (Q): CB 29.020 29.020 28.929 0.091
RESID 52 (Q): H 6.416 6.416 7.151 -0.735
RESID 53 (F): N 115.400 115.400 116.648 -1.248
RESID 53 (F): HA 4.577 4.577 4.415 0.162
RESID 53 (F): C 174.993 174.993 175.850 -0.857
RESID 53 (F): CA 56.895 56.895 58.905 -2.010
RESID 53 (F): CB 39.533 39.533 40.136 -0.603
RESID 53 (F): H 7.216 7.216 7.275 -0.059
RESID 54 (L): N 118.096 118.096 119.729 -1.633
RESID 54 (L): HA 4.091 4.091 3.821 0.270
RESID 54 (L): C 175.467 175.467 176.167 -0.700
RESID 54 (L): CA 53.571 53.571 53.975 -0.404
RESID 54 (L): CB 41.707 41.707 41.452 0.255
RESID 54 (L): H 6.668 6.668 7.270 -0.602
RESID 55 (D): N 123.723 123.723 122.934 0.789
RESID 55 (D): HA 4.815 4.815 4.728 0.087
RESID 55 (D): C 177.896 177.896 177.352 0.544
RESID 55 (D): CA 53.098 53.098 54.254 -1.156
RESID 55 (D): CB 42.662 42.662 43.086 -0.424
RESID 55 (D): H 8.687 8.687 8.558 0.129
RESID 56 (R): N 124.370 124.370 123.892 0.478
RESID 56 (R): HA 4.310 4.310 4.177 0.133
RESID 56 (R): C 178.201 178.201 176.315 1.886
RESID 56 (R): CA 58.958 58.958 56.721 2.237
RESID 56 (R): CB 30.578 30.578 28.761 1.817
RESID 56 (R): H 8.758 8.758 8.708 0.050
RESID 57 (R): N 120.411 120.411 116.097 4.314
RESID 57 (R): HA 4.294 4.294 4.409 -0.115
RESID 57 (R): C 177.064 177.064 175.721 1.343
RESID 57 (R): CA 57.532 57.532 56.022 1.510
RESID 57 (R): CB 30.692 30.692 32.087 -1.395
RESID 57 (R): H 9.150 9.150 8.232 0.918
RESID 58 (L): N 119.445 119.445 122.498 -3.053
RESID 58 (L): HA 4.704 4.704 4.553 0.151
RESID 58 (L): C 176.450 176.450 176.152 0.298
RESID 58 (L): CA 54.279 54.279 53.162 1.117
RESID 58 (L): CB 43.258 43.258 43.442 -0.184
RESID 58 (L): H 8.328 8.328 7.711 0.617
RESID 59 (S): N 116.536 116.536 116.324 0.212
RESID 59 (S): HA 5.505 5.505 4.986 0.519
RESID 59 (S): C 173.263 173.263 173.588 -0.325
RESID 59 (S): CA 57.199 57.199 56.891 0.308
RESID 59 (S): CB 65.064 65.064 63.955 1.109
RESID 59 (S): H 8.470 8.470 8.466 0.004
RESID 60 (Y): N 120.274 120.274 124.430 -4.156
RESID 60 (Y): HA 4.277 4.277 4.715 -0.438
RESID 60 (Y): C 175.560 175.560 175.429 0.131
RESID 60 (Y): CA 56.472 56.472 56.885 -0.413
RESID 60 (Y): CB 41.507 41.507 39.373 2.134
RESID 60 (Y): H 8.897 8.897 8.966 -0.069
RESID 61 (F): N 123.635 123.635 122.802 0.833
RESID 61 (F): HA 5.288 5.288 4.515 0.773
RESID 61 (F): C 175.433 175.433 175.437 -0.004
RESID 61 (F): CA 61.075 61.075 60.942 0.133
RESID 61 (F): CB 40.869 40.869 39.152 1.717
RESID 61 (F): H 9.521 9.521 9.212 0.309
RESID 62 (L): N 114.382 114.382 122.525 -8.143
RESID 62 (L): HA 5.073 5.073 4.843 0.230
RESID 62 (L): C 179.521 179.521 177.389 2.132
RESID 62 (L): CA 51.783 51.783 53.578 -1.795
RESID 62 (L): CB 46.276 46.276 44.354 1.922
RESID 62 (L): H 8.394 8.394 8.407 -0.013
RESID 63 (G): N 106.675 106.675 109.613 -2.938
RESID 63 (G): C 172.404 172.404 173.319 -0.915
RESID 63 (G): CA 48.393 48.393 45.692 2.701
RESID 63 (G): H 9.253 9.253 9.048 0.205
RESID 64 (L): N 124.754 124.754 122.941 1.813
RESID 64 (L): HA 4.584 4.584 5.133 -0.549
RESID 64 (L): CA 54.302 54.302 54.497 -0.195
RESID 64 (L): CB 43.272 43.272 46.150 -2.878
RESID 64 (L): H 6.840 6.840 8.478 -1.638
RESID 65 (R): N 124.476 124.476 124.924 -0.448
RESID 65 (R): HA 5.160 5.160 4.155 1.005
RESID 65 (R): C 174.245 174.245 173.171 1.074
RESID 65 (R): CA 54.904 54.904 54.439 0.465
RESID 65 (R): CB 34.531 34.531 34.359 0.172
RESID 65 (R): H 8.218 8.218 9.292 -1.074
RESID 66 (D): N 126.754 126.754 124.792 1.962
RESID 66 (D): HA 4.429 4.429 4.524 -0.095
RESID 66 (D): C 176.516 176.516 174.168 2.348
RESID 66 (D): CA 51.854 51.854 52.571 -0.717
RESID 66 (D): CB 39.768 39.768 42.177 -2.409
RESID 66 (D): H 8.756 8.756 7.658 1.098
RESID 67 (E): N 123.390 123.390 123.847 -0.457
RESID 67 (E): HA 3.776 3.776 4.227 -0.451
RESID 67 (E): C 175.648 175.648 176.407 -0.759
RESID 67 (E): CA 58.848 58.848 56.117 2.731
RESID 67 (E): CB 30.316 30.316 29.698 0.618
RESID 67 (E): H 8.488 8.488 8.247 0.241
RESID 68 (N): N 114.882 114.882 120.677 -5.795
RESID 68 (N): HA 4.664 4.664 4.295 0.369
RESID 68 (N): C 174.482 174.482 174.248 0.234
RESID 68 (N): CA 52.914 52.914 54.549 -1.635
RESID 68 (N): CB 39.412 39.412 37.553 1.859
RESID 68 (N): H 8.336 8.336 8.705 -0.369
RESID 69 (A): N 118.915 118.915 116.609 2.306
RESID 69 (A): HA 3.874 3.874 3.969 -0.095
RESID 69 (A): C 177.082 177.082 176.988 0.094
RESID 69 (A): CA 53.632 53.632 53.225 0.407
RESID 69 (A): CB 17.171 17.171 17.250 -0.079
RESID 69 (A): H 7.444 7.444 7.522 -0.078
RESID 70 (K): N 117.439 117.439 123.003 -5.564
RESID 70 (K): HA 4.318 4.318 4.413 -0.095
RESID 70 (K): C 177.726 177.726 177.672 0.054
RESID 70 (K): CA 55.423 55.423 56.353 -0.930
RESID 70 (K): CB 32.736 32.736 33.480 -0.744
RESID 70 (K): H 7.925 7.925 9.343 -1.418
RESID 71 (G): C 175.127 175.127 173.996 1.131
RESID 71 (G): CA 45.674 45.674 45.460 0.214
RESID 72 (Q): N 124.084 124.084 119.557 4.527
RESID 72 (Q): HA 4.391 4.391 4.460 -0.069
RESID 72 (Q): C 174.283 174.283 175.035 -0.752
RESID 72 (Q): CA 53.157 53.157 53.009 0.148
RESID 72 (Q): CB 27.633 27.633 27.269 0.364
RESID 72 (Q): H 7.749 7.749 7.806 -0.057
RESID 73 (W): N 121.803 121.803 124.955 -3.152
RESID 73 (W): HA 3.905 3.905 4.419 -0.514
RESID 73 (W): C 175.776 175.776 176.383 -0.607
RESID 73 (W): CA 56.821 56.821 58.745 -1.924
RESID 73 (W): CB 28.876 28.876 29.479 -0.603
RESID 73 (W): H 6.599 6.599 7.847 -1.248
RESID 74 (R): N 119.549 119.549 118.819 0.730
RESID 74 (R): HA 4.706 4.706 4.720 -0.014
RESID 74 (R): C 176.980 176.980 175.776 1.204
RESID 74 (R): CA 54.333 54.333 54.461 -0.128
RESID 74 (R): CB 34.623 34.623 34.038 0.585
RESID 74 (R): H 8.443 8.443 8.845 -0.402
RESID 75 (W): N 125.690 125.690 120.499 5.191
RESID 75 (W): HA 5.427 5.427 5.071 0.356
RESID 75 (W): C 180.474 180.474 177.884 2.590
RESID 75 (W): CA 55.766 55.766 57.836 -2.070
RESID 75 (W): CB 31.030 31.030 29.927 1.103
RESID 75 (W): H 9.052 9.052 8.330 0.722
RESID 76 (V): HA 4.278 4.278 4.240 0.038
RESID 76 (V): C 175.431 175.431 175.666 -0.235
RESID 76 (V): CA 64.564 64.564 64.590 -0.026
RESID 76 (V): CB 32.369 32.369 32.500 -0.131
RESID 77 (D): N 119.941 119.941 117.220 2.721
RESID 77 (D): HA 3.978 3.978 4.618 -0.640
RESID 77 (D): C 176.293 176.293 175.378 0.915
RESID 77 (D): CA 52.759 52.759 52.809 -0.050
RESID 77 (D): CB 40.410 40.410 42.319 -1.909
RESID 77 (D): H 8.004 8.004 8.037 -0.033
RESID 78 (Q): N 109.962 109.962 120.451 -10.489
RESID 78 (Q): HA 4.125 4.125 4.434 -0.309
RESID 78 (Q): C 176.387 176.387 174.884 1.503
RESID 78 (Q): CA 57.792 57.792 56.348 1.444
RESID 78 (Q): CB 26.101 26.101 27.160 -1.059
RESID 78 (Q): H 8.124 8.124 8.611 -0.487
RESID 79 (T): N 121.656 121.656 121.459 0.197
RESID 79 (T): HA 4.250 4.250 4.896 -0.646
RESID 79 (T): C 172.901 172.901 172.357 0.544
RESID 79 (T): CA 63.165 63.165 60.175 2.990
RESID 79 (T): CB 69.427 69.427 70.354 -0.927
RESID 79 (T): H 8.172 8.172 8.349 -0.177
RESID 80 (P): HA 4.522 4.522 4.721 -0.199
RESID 80 (P): C 176.940 176.940 176.714 0.226
RESID 80 (P): CA 63.688 63.688 63.029 0.659
RESID 80 (P): CB 32.187 32.187 32.291 -0.104
RESID 81 (F): N 125.403 125.403 123.852 1.551
RESID 81 (F): HA 4.909 4.909 4.463 0.446
RESID 81 (F): C 174.853 174.853 174.949 -0.096
RESID 81 (F): CA 58.353 58.353 59.035 -0.682
RESID 81 (F): CB 40.019 40.019 40.200 -0.181
RESID 81 (F): H 9.015 9.015 8.802 0.213
RESID 82 (N): N 129.264 129.264 124.848 4.416
RESID 82 (N): HA 5.055 5.055 4.860 0.195
RESID 82 (N): C 173.643 173.643 173.344 0.299
RESID 82 (N): CA 48.803 48.803 52.140 -3.337
RESID 82 (N): CB 39.495 39.495 39.211 0.284
RESID 82 (N): H 8.985 8.985 8.285 0.700
RESID 83 (P): HA 4.003 4.003 4.382 -0.379
RESID 83 (P): C 177.123 177.123 177.620 -0.497
RESID 83 (P): CA 63.785 63.785 64.832 -1.047
RESID 83 (P): CB 32.514 32.514 31.997 0.517
RESID 84 (R): N 114.801 114.801 116.528 -1.727
RESID 84 (R): HA 4.323 4.323 4.194 0.129
RESID 84 (R): C 176.890 176.890 175.621 1.269
RESID 84 (R): CA 56.003 56.003 56.274 -0.271
RESID 84 (R): CB 30.158 30.158 30.066 0.092
RESID 84 (R): H 7.697 7.697 8.294 -0.597
RESID 85 (R): N 123.958 123.958 119.650 4.308
RESID 85 (R): HA 4.305 4.305 3.800 0.505
RESID 85 (R): C 173.017 173.017 174.803 -1.786
RESID 85 (R): CA 53.809 53.809 54.859 -1.050
RESID 85 (R): CB 30.040 30.040 30.317 -0.277
RESID 85 (R): H 7.596 7.596 7.018 0.578
RESID 86 (V): N 110.039 110.039 119.472 -9.433
RESID 86 (V): HA 3.799 3.799 3.550 0.249
RESID 86 (V): CA 58.266 58.266 62.399 -4.133
RESID 86 (V): CB 34.226 34.226 32.427 1.799
RESID 86 (V): H 6.570 6.570 7.860 -1.290
RESID 87 (F): HA 4.322 4.322 3.809 0.513
RESID 87 (F): C 173.471 173.471 175.355 -1.884
RESID 87 (F): CA 55.377 55.377 60.516 -5.139
RESID 87 (F): CB 37.384 37.384 36.720 0.664
RESID 88 (W): N 118.538 118.538 116.058 2.480
RESID 88 (W): HA 4.802 4.802 4.175 0.627
RESID 88 (W): C 179.297 179.297 177.177 2.120
RESID 88 (W): CA 57.237 57.237 58.204 -0.967
RESID 88 (W): CB 31.550 31.550 28.359 3.191
RESID 88 (W): H 6.633 6.633 7.433 -0.800
RESID 89 (H): N 122.693 122.693 118.745 3.948
RESID 89 (H): HA 4.371 4.371 4.598 -0.227
RESID 89 (H): C 175.621 175.621 175.434 0.187
RESID 89 (H): CA 58.121 58.121 58.175 -0.054
RESID 89 (H): CB 32.712 32.712 32.200 0.513
RESID 89 (H): H 9.473 9.473 8.762 0.711
RESID 90 (K): N 120.826 120.826 117.596 3.230
RESID 90 (K): HA 4.111 4.111 4.195 -0.084
RESID 90 (K): C 177.228 177.228 174.795 2.433
RESID 90 (K): CA 58.242 58.242 57.673 0.569
RESID 90 (K): CB 32.482 32.482 32.193 0.289
RESID 90 (K): H 8.741 8.741 8.353 0.388
RESID 91 (N): N 117.166 117.166 116.345 0.821
RESID 91 (N): HA 4.316 4.316 4.797 -0.481
RESID 91 (N): C 173.391 173.391 174.720 -1.329
RESID 91 (N): CA 55.335 55.335 53.222 2.113
RESID 91 (N): CB 37.385 37.385 38.622 -1.237
RESID 91 (N): H 8.906 8.906 8.319 0.587
RESID 92 (E): N 116.991 116.991 120.459 -3.468
RESID 92 (E): HA 4.287 4.287 4.457 -0.170
RESID 92 (E): C 173.188 173.188 174.641 -1.453
RESID 92 (E): CA 53.271 53.271 54.200 -0.929
RESID 92 (E): CB 30.454 30.454 29.459 0.995
RESID 92 (E): H 7.738 7.738 8.197 -0.459
RESID 95 (N): HA 4.644 4.644 4.797 -0.153
RESID 95 (N): C 175.699 175.699 175.220 0.479
RESID 95 (N): CA 53.459 53.459 53.218 0.242
RESID 95 (N): CB 38.725 38.725 41.366 -2.641
RESID 96 (S): N 116.489 116.489 116.484 0.005
RESID 96 (S): HA 4.405 4.405 4.466 -0.061
RESID 96 (S): C 174.831 174.831 173.243 1.588
RESID 96 (S): CA 58.753 58.753 58.291 0.462
RESID 96 (S): CB 64.216 64.216 64.004 0.212
RESID 96 (S): H 8.118 8.118 9.066 -0.948
RESID 97 (Q): N 121.023 121.023 123.174 -2.151
RESID 97 (Q): HA 4.252 4.252 4.500 -0.248
RESID 97 (Q): C 176.063 176.063 176.363 -0.300
RESID 97 (Q): CA 55.957 55.957 55.324 0.633
RESID 97 (Q): CB 29.528 29.528 31.128 -1.600
RESID 97 (Q): H 8.371 8.371 8.224 0.147
RESID 98 (G): N 110.498 110.498 114.945 -4.447
RESID 98 (G): C 172.460 172.460 173.788 -1.328
RESID 98 (G): CA 44.936 44.936 45.966 -1.030
RESID 98 (G): H 8.080 8.080 8.681 -0.601
RESID 99 (E): N 119.919 119.919 124.669 -4.750
RESID 99 (E): HA 4.271 4.271 4.450 -0.179
RESID 99 (E): C 176.605 176.605 174.778 1.827
RESID 99 (E): CA 56.508 56.508 55.183 1.325
RESID 99 (E): CB 29.469 29.469 29.456 0.013
RESID 99 (E): H 8.004 8.004 7.938 0.066
RESID 100 (N): HA 5.280 5.280 5.370 -0.090
RESID 100 (N): CA 53.381 53.381 51.036 2.345
RESID 100 (N): CB 41.917 41.917 39.725 2.192
RESID 101 (C): N 121.118 121.118 117.439 3.679
RESID 101 (C): HA 5.490 5.490 5.170 0.320
RESID 101 (C): CA 59.338 59.338 57.466 1.872
RESID 101 (C): CB 43.778 43.778 30.752 13.026
RESID 101 (C): H 9.707 9.707 8.558 1.149
RESID 102 (V): HA 5.186 5.186 5.151 0.035
RESID 102 (V): C 175.530 175.530 175.265 0.265
RESID 102 (V): CA 63.033 63.033 61.093 1.940
RESID 102 (V): CB 35.154 35.154 32.901 2.253
RESID 103 (V): N 115.890 115.890 117.996 -2.106
RESID 103 (V): HA 5.348 5.348 4.905 0.443
RESID 103 (V): C 175.136 175.136 174.790 0.346
RESID 103 (V): CA 57.737 57.737 59.286 -1.550
RESID 103 (V): CB 35.134 35.134 35.346 -0.213
RESID 103 (V): H 8.698 8.698 8.901 -0.203
RESID 104 (L): N 124.477 124.477 123.274 1.203
RESID 104 (L): HA 4.976 4.976 5.037 -0.061
RESID 104 (L): C 176.248 176.248 176.078 0.170
RESID 104 (L): CA 54.993 54.993 55.019 -0.026
RESID 104 (L): CB 44.842 44.842 42.217 2.625
RESID 104 (L): H 9.453 9.453 8.846 0.607
RESID 105 (V): N 123.109 123.109 124.615 -1.506
RESID 105 (V): HA 5.015 5.015 4.672 0.343
RESID 105 (V): C 173.635 173.635 173.695 -0.060
RESID 105 (V): CA 61.233 61.233 59.602 1.631
RESID 105 (V): CB 36.634 36.634 36.592 0.042
RESID 105 (V): H 9.477 9.477 8.772 0.705
RESID 106 (Y): N 136.491 136.491 128.932 7.559
RESID 106 (Y): HA 4.465 4.465 4.418 0.047
RESID 106 (Y): C 175.009 175.009 173.910 1.099
RESID 106 (Y): CA 57.049 57.049 57.245 -0.196
RESID 106 (Y): CB 37.951 37.951 37.189 0.762
RESID 106 (Y): H 9.509 9.509 8.464 1.045
RESID 107 (N): N 124.433 124.433 124.123 0.310
RESID 107 (N): HA 4.550 4.550 4.804 -0.254
RESID 107 (N): C 173.919 173.919 174.493 -0.574
RESID 107 (N): CA 52.609 52.609 52.439 0.170
RESID 107 (N): CB 41.010 41.010 41.150 -0.140
RESID 107 (N): H 8.329 8.329 8.089 0.240
RESID 108 (Q): N 119.681 119.681 122.193 -2.512
RESID 108 (Q): HA 3.654 3.654 3.896 -0.242
RESID 108 (Q): C 175.060 175.060 174.336 0.724
RESID 108 (Q): CA 57.606 57.606 56.779 0.827
RESID 108 (Q): CB 26.264 26.264 27.335 -1.071
RESID 108 (Q): H 8.558 8.558 8.923 -0.365
RESID 109 (D): N 109.712 109.712 113.848 -4.136
RESID 109 (D): HA 3.977 3.977 3.344 0.633
RESID 109 (D): C 174.354 174.354 174.660 -0.306
RESID 109 (D): CA 55.199 55.199 54.988 0.211
RESID 109 (D): CB 40.026 40.026 40.130 -0.104
RESID 109 (D): H 8.199 8.199 8.427 -0.228
RESID 110 (K): N 115.590 115.590 114.987 0.603
RESID 110 (K): HA 4.552 4.552 4.561 -0.009
RESID 110 (K): C 174.674 174.674 174.723 -0.049
RESID 110 (K): CA 55.469 55.469 54.254 1.216
RESID 110 (K): CB 35.589 35.589 34.589 1.000
RESID 110 (K): H 7.081 7.081 6.779 0.302
RESID 111 (W): N 122.248 122.248 124.422 -2.174
RESID 111 (W): HA 5.073 5.073 5.161 -0.088
RESID 111 (W): C 175.920 175.920 176.382 -0.462
RESID 111 (W): CA 57.189 57.189 57.477 -0.288
RESID 111 (W): CB 30.869 30.869 29.775 1.094
RESID 111 (W): H 8.650 8.650 8.685 -0.035
RESID 112 (A): N 124.184 124.184 125.564 -1.380
RESID 112 (A): HA 4.168 4.168 4.796 -0.628
RESID 112 (A): C 174.995 174.995 175.617 -0.622
RESID 112 (A): CA 52.315 52.315 51.152 1.163
RESID 112 (A): CB 16.882 16.882 22.397 -5.515
RESID 112 (A): H 8.790 8.790 8.962 -0.172
RESID 113 (W): N 118.725 118.725 119.674 -0.949
RESID 113 (W): HA 6.156 6.156 5.287 0.869
RESID 113 (W): C 177.471 177.471 177.276 0.195
RESID 113 (W): CA 54.615 54.615 55.941 -1.326
RESID 113 (W): CB 32.374 32.374 29.493 2.881
RESID 113 (W): H 8.969 8.969 8.215 0.754
RESID 114 (N): N 120.479 120.479 120.725 -0.246
RESID 114 (N): HA 5.490 5.490 5.125 0.365
RESID 114 (N): C 174.708 174.708 173.801 0.907
RESID 114 (N): CA 51.758 51.758 52.638 -0.880
RESID 114 (N): CB 42.018 42.018 42.437 -0.419
RESID 114 (N): H 9.518 9.518 9.150 0.368
RESID 115 (D): N 118.209 118.209 126.889 -8.680
RESID 115 (D): HA 5.871 5.871 4.953 0.918
RESID 115 (D): C 174.291 174.291 175.676 -1.385
RESID 115 (D): CA 52.187 52.187 54.556 -2.369
RESID 115 (D): CB 40.504 40.504 41.844 -1.340
RESID 115 (D): H 8.563 8.563 8.832 -0.269
RESID 116 (V): N 118.669 118.669 119.446 -0.777
RESID 116 (V): HA 4.895 4.895 4.763 0.132
RESID 116 (V): C 172.334 172.334 173.433 -1.099
RESID 116 (V): CA 58.281 58.281 58.315 -0.034
RESID 116 (V): CB 34.333 34.333 34.860 -0.527
RESID 116 (V): H 9.369 9.369 8.677 0.692
RESID 117 (P): HA 4.934 4.934 5.103 -0.169
RESID 117 (P): CA 63.076 63.076 62.476 0.600
RESID 117 (P): CB 32.359 32.359 31.446 0.913
RESID 118 (C): HA 4.450 4.450 4.558 -0.108
RESID 118 (C): C 175.583 175.583 176.382 -0.799
RESID 118 (C): CA 58.904 58.904 61.235 -2.331
RESID 118 (C): CB 43.841 43.841 26.843 16.998
RESID 119 (N): N 117.251 117.251 116.756 0.495
RESID 119 (N): HA 4.913 4.913 4.619 0.294
RESID 119 (N): C 174.849 174.849 174.746 0.103
RESID 119 (N): CA 53.142 53.142 53.584 -0.442
RESID 119 (N): CB 37.076 37.076 38.294 -1.218
RESID 119 (N): H 8.411 8.411 8.541 -0.130
RESID 120 (F): N 123.415 123.415 122.309 1.106
RESID 120 (F): HA 4.546 4.546 4.595 -0.049
RESID 120 (F): C 173.156 173.156 175.076 -1.920
RESID 120 (F): CA 58.360 58.360 57.298 1.062
RESID 120 (F): CB 40.449 40.449 40.196 0.253
RESID 120 (F): H 8.097 8.097 8.182 -0.085
RESID 121 (E): N 119.143 119.143 127.901 -8.758
RESID 121 (E): HA 4.553 4.553 4.425 0.128
RESID 121 (E): C 174.732 174.732 174.947 -0.215
RESID 121 (E): CA 54.588 54.588 57.146 -2.558
RESID 121 (E): CB 30.420 30.420 29.035 1.385
RESID 121 (E): H 7.012 7.012 8.613 -1.601
RESID 122 (A): N 125.793 125.793 128.216 -2.423
RESID 122 (A): HA 4.471 4.471 4.463 0.008
RESID 122 (A): C 177.616 177.616 176.076 1.540
RESID 122 (A): CA 51.243 51.243 50.427 0.816
RESID 122 (A): CB 20.602 20.602 22.456 -1.853
RESID 122 (A): H 8.441 8.441 9.204 -0.763
RESID 123 (S): N 115.420 115.420 114.538 0.882
RESID 123 (S): HA 4.522 4.522 5.511 -0.989
RESID 123 (S): C 172.514 172.514 174.808 -2.294
RESID 123 (S): CA 60.661 60.661 57.333 3.328
RESID 123 (S): CB 62.943 62.943 63.979 -1.036
RESID 123 (S): H 7.716 7.716 8.012 -0.296
RESID 124 (R): N 112.529 112.529 116.525 -3.996
RESID 124 (R): HA 5.490 5.490 5.088 0.402
RESID 124 (R): C 173.779 173.779 174.189 -0.410
RESID 124 (R): CA 55.939 55.939 55.443 0.496
RESID 124 (R): CB 31.925 31.925 33.830 -1.905
RESID 124 (R): H 8.840 8.840 8.930 -0.090
RESID 125 (I): N 116.525 116.525 120.841 -4.316
RESID 125 (I): HA 4.718 4.718 4.698 0.020
RESID 125 (I): C 175.656 175.656 174.568 1.088
RESID 125 (I): CA 60.836 60.836 59.674 1.162
RESID 125 (I): CB 41.558 41.558 40.253 1.305
RESID 125 (I): H 6.989 6.989 8.236 -1.247
RESID 126 (C): N 123.910 123.910 128.518 -4.608
RESID 126 (C): HA 5.570 5.570 5.215 0.355
RESID 126 (C): C 173.662 173.662 173.465 0.197
RESID 126 (C): CA 51.840 51.840 56.562 -4.722
RESID 126 (C): CB 39.141 39.141 28.518 10.623
RESID 126 (C): H 8.288 8.288 9.198 -0.910
RESID 127 (K): N 124.170 124.170 129.084 -4.914
RESID 127 (K): HA 5.619 5.619 5.640 -0.021
RESID 127 (K): C 174.637 174.637 175.005 -0.368
RESID 127 (K): CA 55.235 55.235 54.138 1.097
RESID 127 (K): CB 38.518 38.518 34.922 3.596
RESID 127 (K): H 9.681 9.681 9.511 0.170
RESID 128 (I): N 129.226 129.226 124.586 4.640
RESID 128 (I): HA 4.900 4.900 4.777 0.123
RESID 128 (I): C 172.463 172.463 173.269 -0.806
RESID 128 (I): CA 58.384 58.384 57.333 1.051
RESID 128 (I): CB 43.888 43.888 41.904 1.984
RESID 128 (I): H 9.205 9.205 9.350 -0.145
RESID 129 (P): HA 4.991 4.991 4.776 0.215
RESID 129 (P): C 177.954 177.954 177.623 0.331
RESID 129 (P): CA 62.624 62.624 62.331 0.293
RESID 129 (P): CB 32.501 32.501 32.531 -0.030
RESID 130 (G): N 110.745 110.745 108.452 2.293
RESID 130 (G): C 175.022 175.022 174.904 0.118
RESID 130 (G): CA 46.256 46.256 45.280 0.976
RESID 130 (G): H 8.673 8.673 8.490 0.183
RESID 131 (T): N 112.246 112.246 115.803 -3.557
RESID 131 (T): HA 4.427 4.427 4.230 0.197
RESID 131 (T): C 175.259 175.259 174.942 0.317
RESID 131 (T): CA 61.500 61.500 63.340 -1.840
RESID 131 (T): CB 69.998 69.998 68.403 1.595
RESID 131 (T): H 7.870 7.870 8.180 -0.310
RESID 132 (T): N 116.455 116.455 118.931 -2.476
RESID 132 (T): HA 4.281 4.281 4.004 0.277
RESID 132 (T): C 174.867 174.867 175.511 -0.644
RESID 132 (T): CA 62.453 62.453 66.064 -3.611
RESID 132 (T): CB 69.868 69.868 68.098 1.770
RESID 132 (T): H 8.120 8.120 7.955 0.165
RESID 133 (L): N 124.001 124.001 119.305 4.696
RESID 133 (L): HA 4.262 4.262 4.075 0.187
RESID 133 (L): C 177.365 177.365 178.876 -1.511
RESID 133 (L): CA 55.747 55.747 57.939 -2.192
RESID 133 (L): CB 42.322 42.322 41.465 0.857
RESID 133 (L): H 8.117 8.117 7.410 0.707
RESID 134 (N): N 119.222 119.222 117.857 1.365
RESID 134 (N): HA 4.621 4.621 4.493 0.128
RESID 134 (N): C 175.725 175.725 176.099 -0.374
RESID 134 (N): CA 53.625 53.625 55.409 -1.784
RESID 134 (N): CB 38.836 38.836 38.898 -0.062
RESID 134 (N): H 8.325 8.325 7.554 0.771
RESID 135 (A): N 123.649 123.649 122.513 1.136
RESID 135 (A): HA 4.129 4.129 4.496 -0.367
RESID 135 (A): C 179.061 179.061 177.454 1.607
RESID 135 (A): CA 53.932 53.932 51.625 2.307
RESID 135 (A): CB 18.939 18.939 17.705 1.234
RESID 135 (A): H 8.205 8.205 7.977 0.228
RESID 136 (E): N 119.187 119.187 119.226 -0.039
RESID 136 (E): HA 4.205 4.205 4.107 0.098
RESID 136 (E): C 177.504 177.504 178.150 -0.646
RESID 136 (E): CA 57.879 57.879 59.103 -1.224
RESID 136 (E): CB 29.646 29.646 29.095 0.551
RESID 136 (E): H 8.349 8.349 7.951 0.398
RESID 137 (N): N 118.988 118.988 118.549 0.439
RESID 137 (N): HA 4.637 4.637 4.626 0.011
RESID 137 (N): C 176.785 176.785 177.614 -0.829
RESID 137 (N): CA 54.474 54.474 55.382 -0.908
RESID 137 (N): CB 38.709 38.709 38.043 0.666
RESID 137 (N): H 8.259 8.259 8.262 -0.003
RESID 138 (L): N 121.438 121.438 122.206 -0.768
RESID 138 (L): HA 4.135 4.135 4.088 0.047
RESID 138 (L): C 178.872 178.872 178.071 0.801
RESID 138 (L): CA 56.927 56.927 57.804 -0.877
RESID 138 (L): CB 42.001 42.001 42.058 -0.057
RESID 138 (L): H 8.084 8.084 7.283 0.801
RESID 139 (Y): N 120.558 120.558 119.850 0.708
RESID 139 (Y): HA 4.286 4.286 4.187 0.099
RESID 139 (Y): C 177.587 177.587 176.955 0.632
RESID 139 (Y): CA 60.145 60.145 61.389 -1.244
RESID 139 (Y): CB 38.366 38.366 38.557 -0.191
RESID 139 (Y): H 8.130 8.130 8.194 -0.064
RESID 140 (F): N 120.508 120.508 120.021 0.487
RESID 140 (F): HA 4.355 4.355 4.136 0.219
RESID 140 (F): C 177.425 177.425 176.881 0.544
RESID 140 (F): CA 59.630 59.630 60.716 -1.086
RESID 140 (F): CB 39.252 39.252 39.338 -0.086
RESID 140 (F): H 8.275 8.275 8.110 0.165
RESID 141 (Q): N 119.274 119.274 117.952 1.322
RESID 141 (Q): HA 4.113 4.113 4.007 0.106
RESID 141 (Q): C 176.976 176.976 176.424 0.552
RESID 141 (Q): CA 57.363 57.363 57.415 -0.052
RESID 141 (Q): CB 29.028 29.028 29.410 -0.382
RESID 141 (Q): H 8.250 8.250 7.807 0.443
N HA C CA CB H
RESID 3 (C): -1.949 0.516 -0.579 -4.209 10.880 0.254
RESID 5 (I): ----- -0.036 1.258 0.788 2.029 -----
RESID 6 (D): -8.208 -0.411 ----- ----- ----- 0.052
RESID 7 (W): -2.560 0.143 -0.227 -0.683 0.003 0.224
RESID 8 (R): -4.731 0.451 -0.072 -0.380 3.348 0.577
RESID 9 (A): -1.894 0.628 0.432 0.340 2.781 0.389
RESID 10 (F): -6.883 -0.582 -0.290 0.510 -0.774 -0.984
RESID 11 (Q): 1.672 -0.255 0.844 -1.060 -0.920 0.277
RESID 12 (S): -2.071 -0.312 0.438 1.966 -2.012 -0.001
RESID 13 (N): -0.932 -0.074 1.454 0.099 0.610 0.375
RESID 14 (C): 0.084 0.614 0.924 -4.219 14.716 -0.248
RESID 15 (Y): -0.337 0.702 2.048 1.654 3.784 0.727
RESID 16 (F): -1.954 0.194 0.244 -0.249 -1.795 -0.315
RESID 17 (P): ----- 0.422 0.320 -0.262 0.092 -----
RESID 18 (L): 0.423 0.185 -0.249 1.403 1.756 0.046
RESID 19 (T): -2.946 0.301 1.605 1.158 0.554 -0.305
RESID 20 (D): -0.028 -0.112 -0.400 -0.067 -1.958 0.997
RESID 21 (N): 0.226 -0.120 1.875 -0.494 0.139 -0.343
RESID 22 (K): -1.709 -0.293 0.408 1.113 2.233 0.002
RESID 23 (T): -5.201 0.902 2.767 0.541 1.870 -0.764
RESID 24 (W): 3.520 -0.535 1.253 2.201 1.380 -0.278
RESID 25 (A): -0.457 -0.036 2.267 0.845 0.164 1.419
RESID 26 (E): -2.258 0.091 0.620 -0.866 1.260 -0.956
RESID 27 (S): 5.562 -0.236 -2.181 1.000 -0.424 0.173
RESID 28 (E): 4.045 0.253 0.120 0.213 -2.130 0.662
RESID 29 (R): 1.964 -0.016 1.525 0.525 -0.063 0.248
RESID 30 (N): 3.138 -0.270 2.436 3.232 0.510 0.265
RESID 31 (C): -0.444 -0.163 2.310 -3.758 6.028 0.554
RESID 32 (S): 4.720 0.706 2.542 0.508 0.909 0.444
RESID 33 (G): 1.730 ----- -0.063 -0.660 ----- -0.428
RESID 34 (M): -1.793 0.016 -0.544 0.529 1.408 -0.237
RESID 35 (G): -1.493 ----- 0.220 0.017 ----- -0.028
RESID 36 (A): 1.869 -0.052 -0.734 -0.701 2.256 0.297
RESID 37 (H): -2.566 0.022 0.700 -0.333 0.283 -0.781
RESID 38 (L): 1.722 0.003 1.181 0.695 1.052 0.510
RESID 39 (M): -4.374 -0.587 -0.660 3.874 2.613 -0.345
RESID 40 (T): 3.058 -0.648 -1.208 -0.354 2.583 -1.590
RESID 41 (I): ----- 0.399 -0.908 -2.564 2.183 -----
RESID 42 (S): 0.330 0.224 -0.084 0.507 0.142 0.473
RESID 43 (T): -3.515 0.075 -1.332 -0.760 1.121 -0.534
RESID 44 (E): -1.782 -0.571 -0.103 -0.960 -0.023 0.246
RESID 45 (A): -2.074 -0.220 0.520 0.007 -0.081 -0.097
RESID 46 (E): 0.125 0.164 -1.038 -0.283 1.274 0.060
RESID 47 (Q): 0.710 -0.137 -1.792 0.933 1.551 -0.646
RESID 48 (N): -2.240 -0.077 -0.208 -0.952 -0.947 0.432
RESID 49 (F): 0.852 -0.307 -0.221 -0.687 -1.197 -0.496
RESID 50 (I): -4.855 -0.392 0.182 -3.023 1.316 -1.310
RESID 51 (I): -0.504 -0.053 0.590 1.424 0.563 -0.111
RESID 52 (Q): -0.766 -0.184 -0.244 0.003 0.091 -0.735
RESID 53 (F): -1.248 0.162 -0.857 -2.010 -0.603 -0.059
RESID 54 (L): -1.633 0.270 -0.700 -0.404 0.255 -0.602
RESID 55 (D): 0.789 0.087 0.544 -1.156 -0.424 0.129
RESID 56 (R): 0.478 0.133 1.886 2.237 1.817 0.050
RESID 57 (R): 4.314 -0.115 1.343 1.510 -1.395 0.918
RESID 58 (L): -3.053 0.151 0.298 1.117 -0.184 0.617
RESID 59 (S): 0.212 0.519 -0.325 0.308 1.109 0.004
RESID 60 (Y): -4.156 -0.438 0.131 -0.413 2.134 -0.069
RESID 61 (F): 0.833 0.773 -0.004 0.133 1.717 0.309
RESID 62 (L): -8.143 0.230 2.132 -1.795 1.922 -0.013
RESID 63 (G): -2.938 ----- -0.915 2.701 ----- 0.205
RESID 64 (L): 1.813 -0.549 ----- -0.195 -2.878 -1.638
RESID 65 (R): -0.448 1.005 1.074 0.465 0.172 -1.074
RESID 66 (D): 1.962 -0.095 2.348 -0.717 -2.409 1.098
RESID 67 (E): -0.457 -0.451 -0.759 2.731 0.618 0.241
RESID 68 (N): -5.795 0.369 0.234 -1.635 1.859 -0.369
RESID 69 (A): 2.306 -0.095 0.094 0.407 -0.079 -0.078
RESID 70 (K): -5.564 -0.095 0.054 -0.930 -0.744 -1.418
RESID 71 (G): ----- ----- 1.131 0.214 ----- -----
RESID 72 (Q): 4.527 -0.069 -0.752 0.148 0.364 -0.057
RESID 73 (W): -3.152 -0.514 -0.607 -1.924 -0.603 -1.248
RESID 74 (R): 0.730 -0.014 1.204 -0.128 0.585 -0.402
RESID 75 (W): 5.191 0.356 2.590 -2.070 1.103 0.722
RESID 76 (V): ----- 0.038 -0.235 -0.026 -0.131 -----
RESID 77 (D): 2.721 -0.640 0.915 -0.050 -1.909 -0.033
RESID 78 (Q): -10.489 -0.309 1.503 1.444 -1.059 -0.487
RESID 79 (T): 0.197 -0.646 0.544 2.990 -0.927 -0.177
RESID 80 (P): ----- -0.199 0.226 0.659 -0.104 -----
RESID 81 (F): 1.551 0.446 -0.096 -0.682 -0.181 0.213
RESID 82 (N): 4.416 0.195 0.299 -3.337 0.284 0.700
RESID 83 (P): ----- -0.379 -0.497 -1.047 0.517 -----
RESID 84 (R): -1.727 0.129 1.269 -0.271 0.092 -0.597
RESID 85 (R): 4.308 0.505 -1.786 -1.050 -0.277 0.578
RESID 86 (V): -9.433 0.249 ----- -4.133 1.799 -1.290
RESID 87 (F): ----- 0.513 -1.884 -5.139 0.664 -----
RESID 88 (W): 2.480 0.627 2.120 -0.967 3.191 -0.800
RESID 89 (H): 3.948 -0.227 0.187 -0.054 0.513 0.711
RESID 90 (K): 3.230 -0.084 2.433 0.569 0.289 0.388
RESID 91 (N): 0.821 -0.481 -1.329 2.113 -1.237 0.587
RESID 92 (E): -3.468 -0.170 -1.453 -0.929 0.995 -0.459
RESID 95 (N): ----- -0.153 0.479 0.242 -2.641 -----
RESID 96 (S): 0.005 -0.061 1.588 0.462 0.212 -0.948
RESID 97 (Q): -2.151 -0.248 -0.300 0.633 -1.600 0.147
RESID 98 (G): -4.447 ----- -1.328 -1.030 ----- -0.601
RESID 99 (E): -4.750 -0.179 1.827 1.325 0.013 0.066
RESID 100 (N): ----- -0.090 ----- 2.345 2.192 -----
RESID 101 (C): 3.679 0.320 ----- 1.872 13.026 1.149
RESID 102 (V): ----- 0.035 0.265 1.940 2.253 -----
RESID 103 (V): -2.106 0.443 0.346 -1.550 -0.213 -0.203
RESID 104 (L): 1.203 -0.061 0.170 -0.026 2.625 0.607
RESID 105 (V): -1.506 0.343 -0.060 1.631 0.042 0.705
RESID 106 (Y): 7.559 0.047 1.099 -0.196 0.762 1.045
RESID 107 (N): 0.310 -0.254 -0.574 0.170 -0.140 0.240
RESID 108 (Q): -2.512 -0.242 0.724 0.827 -1.071 -0.365
RESID 109 (D): -4.136 0.633 -0.306 0.211 -0.104 -0.228
RESID 110 (K): 0.603 -0.009 -0.049 1.216 1.000 0.302
RESID 111 (W): -2.174 -0.088 -0.462 -0.288 1.094 -0.035
RESID 112 (A): -1.380 -0.628 -0.622 1.163 -5.515 -0.172
RESID 113 (W): -0.949 0.869 0.195 -1.326 2.881 0.754
RESID 114 (N): -0.246 0.365 0.907 -0.880 -0.419 0.368
RESID 115 (D): -8.680 0.918 -1.385 -2.369 -1.340 -0.269
RESID 116 (V): -0.777 0.132 -1.099 -0.034 -0.527 0.692
RESID 117 (P): ----- -0.169 ----- 0.600 0.913 -----
RESID 118 (C): ----- -0.108 -0.799 -2.331 16.998 -----
RESID 119 (N): 0.495 0.294 0.103 -0.442 -1.218 -0.130
RESID 120 (F): 1.106 -0.049 -1.920 1.062 0.253 -0.085
RESID 121 (E): -8.758 0.128 -0.215 -2.558 1.385 -1.601
RESID 122 (A): -2.423 0.008 1.540 0.816 -1.853 -0.763
RESID 123 (S): 0.882 -0.989 -2.294 3.328 -1.036 -0.296
RESID 124 (R): -3.996 0.402 -0.410 0.496 -1.905 -0.090
RESID 125 (I): -4.316 0.020 1.088 1.162 1.305 -1.247
RESID 126 (C): -4.608 0.355 0.197 -4.722 10.623 -0.910
RESID 127 (K): -4.914 -0.021 -0.368 1.097 3.596 0.170
RESID 128 (I): 4.640 0.123 -0.806 1.051 1.984 -0.145
RESID 129 (P): ----- 0.215 0.331 0.293 -0.030 -----
RESID 130 (G): 2.293 ----- 0.118 0.976 ----- 0.183
RESID 131 (T): -3.557 0.197 0.317 -1.840 1.595 -0.310
RESID 132 (T): -2.476 0.277 -0.644 -3.611 1.770 0.165
RESID 133 (L): 4.696 0.187 -1.511 -2.192 0.857 0.707
RESID 134 (N): 1.365 0.128 -0.374 -1.784 -0.062 0.771
RESID 135 (A): 1.136 -0.367 1.607 2.307 1.234 0.228
RESID 136 (E): -0.039 0.098 -0.646 -1.224 0.551 0.398
RESID 137 (N): 0.439 0.011 -0.829 -0.908 0.666 -0.003
RESID 138 (L): -0.768 0.047 0.801 -0.877 -0.057 0.801
RESID 139 (Y): 0.708 0.099 0.632 -1.244 -0.191 -0.064
RESID 140 (F): 0.487 0.219 0.544 -1.086 -0.086 0.165
RESID 141 (Q): 1.322 0.106 0.552 -0.052 -0.382 0.443
DATA CS_STAT_INFO N RMS: 3.426 ppm Count: 122 Average Difference: 0.725 +/- 3.362 ppm
DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 143 Average Difference: -0.046 +/- 0.366 ppm
DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 131 Average Difference: -0.207 +/- 1.110 ppm
DATA CS_STAT_INFO CA RMS: 1.634 ppm Count: 136 Average Difference: 0.133 +/- 1.634 ppm
DATA CS_STAT_INFO CB RMS: 3.069 ppm Count: 130 Average Difference: -0.897 +/- 2.946 ppm
DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 122 Average Difference: 0.029 +/- 0.619 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 2 (V): HA 3.787 3.787 4.064 -0.277
RESID 2 (V): C 172.250 172.250 174.015 -1.765
RESID 2 (V): CA 61.294 61.294 62.767 -1.473
RESID 2 (V): CB 33.708 33.708 32.348 1.360
RESID 3 (C): N 121.988 121.988 124.650 -2.662
RESID 3 (C): HA 5.205 5.205 4.529 0.676
RESID 3 (C): C 171.993 171.993 172.271 -0.278
RESID 3 (C): CA 52.044 52.044 56.481 -4.437
RESID 3 (C): CB 39.461 39.461 29.107 10.354
RESID 3 (C): H 8.628 8.628 8.221 0.407
RESID 5 (I): HA 3.823 3.823 3.945 -0.122
RESID 5 (I): C 176.622 176.622 177.773 -1.151
RESID 5 (I): CA 63.300 63.300 62.539 0.761
RESID 5 (I): CB 38.044 38.044 38.687 -0.643
RESID 6 (D): N 117.894 117.894 126.909 -9.015
RESID 6 (D): HA 4.344 4.344 4.364 -0.020
RESID 6 (D): H 8.606 8.606 8.772 -0.166
RESID 7 (W): N 120.564 120.564 121.362 -0.798
RESID 7 (W): HA 4.690 4.690 4.638 0.052
RESID 7 (W): C 176.415 176.415 177.042 -0.627
RESID 7 (W): CA 58.038 58.038 58.820 -0.782
RESID 7 (W): CB 28.771 28.771 28.847 -0.076
RESID 7 (W): H 8.208 8.208 7.886 0.322
RESID 8 (R): N 119.872 119.872 124.991 -5.119
RESID 8 (R): HA 4.686 4.686 4.257 0.429
RESID 8 (R): C 176.146 176.146 176.105 0.041
RESID 8 (R): CA 53.941 53.941 54.541 -0.600
RESID 8 (R): CB 31.563 31.563 29.175 2.388
RESID 8 (R): H 9.456 9.456 8.757 0.699
RESID 9 (A): N 127.265 127.265 129.100 -1.835
RESID 9 (A): HA 5.391 5.391 4.858 0.533
RESID 9 (A): C 176.927 176.927 176.528 0.399
RESID 9 (A): CA 52.010 52.010 51.385 0.625
RESID 9 (A): CB 22.663 22.663 19.812 2.851
RESID 9 (A): H 8.819 8.819 8.541 0.278
RESID 10 (F): N 120.450 120.450 127.575 -7.125
RESID 10 (F): HA 4.194 4.194 4.710 -0.516
RESID 10 (F): C 174.606 174.606 174.626 -0.020
RESID 10 (F): CA 58.526 58.526 57.306 1.220
RESID 10 (F): CB 40.861 40.861 41.392 -0.531
RESID 10 (F): H 8.202 8.202 8.908 -0.706
RESID 11 (Q): N 126.391 126.391 123.484 2.907
RESID 11 (Q): HA 3.461 3.461 3.521 -0.060
RESID 11 (Q): C 175.859 175.859 175.798 0.061
RESID 11 (Q): CA 57.252 57.252 58.195 -0.943
RESID 11 (Q): CB 25.962 25.962 27.352 -1.390
RESID 11 (Q): H 8.872 8.872 8.469 0.403
RESID 12 (S): N 113.087 113.087 116.418 -3.331
RESID 12 (S): HA 4.252 4.252 4.357 -0.105
RESID 12 (S): C 173.339 173.339 174.626 -1.287
RESID 12 (S): CA 59.795 59.795 59.050 0.745
RESID 12 (S): CB 62.943 62.943 63.840 -0.897
RESID 12 (S): H 8.189 8.189 8.269 -0.080
RESID 13 (N): N 118.336 118.336 118.468 -0.132
RESID 13 (N): HA 5.256 5.256 4.826 0.430
RESID 13 (N): C 174.330 174.330 174.328 0.002
RESID 13 (N): CA 52.342 52.342 54.233 -1.891
RESID 13 (N): CB 43.458 43.458 39.827 3.631
RESID 13 (N): H 8.242 8.242 7.669 0.573
RESID 14 (C): N 118.315 118.315 116.690 1.625
RESID 14 (C): HA 5.861 5.861 5.460 0.401
RESID 14 (C): C 174.314 174.314 173.297 1.017
RESID 14 (C): CA 53.685 53.685 58.474 -4.789
RESID 14 (C): CB 44.019 44.019 30.265 13.754
RESID 14 (C): H 8.592 8.592 8.837 -0.245
RESID 15 (Y): N 121.588 121.588 120.609 0.979
RESID 15 (Y): HA 5.777 5.777 5.154 0.623
RESID 15 (Y): C 176.333 176.333 174.079 2.254
RESID 15 (Y): CA 57.616 57.616 56.029 1.587
RESID 15 (Y): CB 44.583 44.583 41.189 3.394
RESID 15 (Y): H 9.947 9.947 9.520 0.427
RESID 16 (F): N 121.989 121.989 123.273 -1.284
RESID 16 (F): HA 4.911 4.911 4.600 0.311
RESID 16 (F): C 172.937 172.937 173.002 -0.065
RESID 16 (F): CA 53.398 53.398 53.950 -0.552
RESID 16 (F): CB 40.070 40.070 41.718 -1.648
RESID 16 (F): H 8.717 8.717 9.198 -0.481
RESID 17 (P): HA 5.116 5.116 4.509 0.607
RESID 17 (P): C 175.445 175.445 175.032 0.413
RESID 17 (P): CA 61.488 61.488 61.817 -0.329
RESID 17 (P): CB 31.991 31.991 31.891 0.100
RESID 18 (L): N 126.062 126.062 121.224 4.838
RESID 18 (L): HA 4.681 4.681 4.843 -0.162
RESID 18 (L): C 177.391 177.391 176.484 0.907
RESID 18 (L): CA 55.360 55.360 53.600 1.760
RESID 18 (L): CB 45.482 45.482 44.965 0.517
RESID 18 (L): H 9.054 9.054 8.361 0.693
RESID 19 (T): N 109.256 109.256 111.585 -2.329
RESID 19 (T): HA 4.612 4.612 4.415 0.197
RESID 19 (T): C 175.613 175.613 173.874 1.739
RESID 19 (T): CA 62.236 62.236 60.931 1.306
RESID 19 (T): CB 69.530 69.530 69.016 0.514
RESID 19 (T): H 8.303 8.303 8.562 -0.259
RESID 20 (D): N 121.645 121.645 121.600 0.045
RESID 20 (D): HA 4.457 4.457 4.559 -0.102
RESID 20 (D): C 174.684 174.684 175.131 -0.447
RESID 20 (D): CA 53.118 53.118 53.489 -0.371
RESID 20 (D): CB 40.069 40.069 41.086 -1.017
RESID 20 (D): H 8.834 8.834 7.866 0.968
RESID 21 (N): N 118.648 118.648 121.328 -2.680
RESID 21 (N): HA 4.646 4.646 4.623 0.023
RESID 21 (N): C 176.542 176.542 174.637 1.905
RESID 21 (N): CA 53.452 53.452 53.899 -0.447
RESID 21 (N): CB 39.453 39.453 38.058 1.395
RESID 21 (N): H 8.113 8.113 8.582 -0.469
RESID 22 (K): N 122.470 122.470 125.706 -3.236
RESID 22 (K): HA 4.856 4.856 4.680 0.176
RESID 22 (K): C 176.711 176.711 176.326 0.385
RESID 22 (K): CA 55.665 55.665 53.120 2.545
RESID 22 (K): CB 39.539 39.539 36.632 2.908
RESID 22 (K): H 8.794 8.794 8.693 0.101
RESID 23 (T): N 109.009 109.009 114.749 -5.740
RESID 23 (T): HA 5.647 5.647 4.727 0.920
RESID 23 (T): C 178.411 178.411 175.790 2.621
RESID 23 (T): CA 61.773 61.773 61.794 -0.021
RESID 23 (T): CB 71.820 71.820 69.460 2.360
RESID 23 (T): H 8.250 8.250 8.605 -0.355
RESID 24 (W): N 126.345 126.345 125.597 0.748
RESID 24 (W): HA 3.030 3.030 3.700 -0.670
RESID 24 (W): C 178.204 178.204 177.303 0.901
RESID 24 (W): CA 64.581 64.581 61.852 2.729
RESID 24 (W): CB 30.654 30.654 28.992 1.662
RESID 24 (W): H 8.279 8.279 8.097 0.182
RESID 25 (A): N 119.965 119.965 120.690 -0.725
RESID 25 (A): HA 3.948 3.948 3.954 -0.006
RESID 25 (A): C 182.089 182.089 179.708 2.381
RESID 25 (A): CA 55.890 55.890 55.268 0.622
RESID 25 (A): CB 18.255 18.255 18.062 0.193
RESID 25 (A): H 9.634 9.634 7.707 1.927
RESID 26 (E): N 116.492 116.492 118.198 -1.706
RESID 26 (E): HA 4.063 4.063 4.093 -0.030
RESID 26 (E): C 179.756 179.756 179.117 0.639
RESID 26 (E): CA 58.295 58.295 58.522 -0.227
RESID 26 (E): CB 30.483 30.483 29.197 1.286
RESID 26 (E): H 7.392 7.392 7.802 -0.410
RESID 27 (S): N 121.197 121.197 116.335 4.862
RESID 27 (S): HA 3.855 3.855 4.069 -0.214
RESID 27 (S): C 174.299 174.299 176.070 -1.771
RESID 27 (S): CA 63.344 63.344 62.625 0.719
RESID 27 (S): CB 62.329 62.329 62.719 -0.390
RESID 27 (S): H 8.596 8.596 8.547 0.049
RESID 28 (E): N 124.173 124.173 121.084 3.089
RESID 28 (E): HA 4.268 4.268 3.821 0.447
RESID 28 (E): C 178.856 178.856 178.512 0.344
RESID 28 (E): CA 58.199 58.199 58.485 -0.286
RESID 28 (E): CB 26.900 26.900 29.267 -2.367
RESID 28 (E): H 8.133 8.133 7.505 0.628
RESID 29 (R): N 120.498 120.498 119.455 1.043
RESID 29 (R): HA 4.043 4.043 4.092 -0.049
RESID 29 (R): C 179.339 179.339 178.521 0.818
RESID 29 (R): CA 59.691 59.691 58.528 1.163
RESID 29 (R): CB 30.235 30.235 30.001 0.234
RESID 29 (R): H 7.962 7.962 7.620 0.342
RESID 30 (N): N 119.000 119.000 116.588 2.412
RESID 30 (N): HA 4.447 4.447 4.666 -0.219
RESID 30 (N): C 178.153 178.153 175.854 2.299
RESID 30 (N): CA 57.650 57.650 54.941 2.709
RESID 30 (N): CB 40.436 40.436 39.633 0.803
RESID 30 (N): H 7.960 7.960 8.113 -0.153
RESID 31 (C): N 116.301 116.301 116.467 -0.166
RESID 31 (C): HA 4.481 4.481 4.685 -0.204
RESID 31 (C): C 178.072 178.072 176.105 1.967
RESID 31 (C): CA 56.410 56.410 59.802 -3.392
RESID 31 (C): CB 34.709 34.709 28.713 5.996
RESID 31 (C): H 8.477 8.477 7.799 0.678
RESID 32 (S): N 119.834 119.834 115.071 4.763
RESID 32 (S): HA 4.700 4.700 4.237 0.463
RESID 32 (S): C 179.062 179.062 176.297 2.765
RESID 32 (S): CA 61.663 61.663 61.097 0.566
RESID 32 (S): CB 62.655 62.655 61.672 0.983
RESID 32 (S): H 9.206 9.206 9.269 -0.063
RESID 33 (G): N 111.632 111.632 111.128 0.504
RESID 33 (G): C 174.861 174.861 174.899 -0.038
RESID 33 (G): CA 46.667 46.667 47.288 -0.621
RESID 33 (G): H 8.053 8.053 8.320 -0.267
RESID 34 (M): N 116.998 116.998 116.362 0.636
RESID 34 (M): HA 4.596 4.596 4.751 -0.155
RESID 34 (M): C 175.356 175.356 176.643 -1.287
RESID 34 (M): CA 54.887 54.887 54.499 0.388
RESID 34 (M): CB 33.959 33.959 32.641 1.319
RESID 34 (M): H 7.441 7.441 7.647 -0.206
RESID 35 (G): N 106.474 106.474 106.470 0.004
RESID 35 (G): C 173.112 173.112 173.594 -0.482
RESID 35 (G): CA 45.401 45.401 45.466 -0.065
RESID 35 (G): H 7.807 7.807 7.780 0.027
RESID 36 (A): N 121.833 121.833 122.787 -0.954
RESID 36 (A): HA 4.702 4.702 4.710 -0.008
RESID 36 (A): C 174.285 174.285 175.849 -1.564
RESID 36 (A): CA 49.721 49.721 51.011 -1.290
RESID 36 (A): CB 24.662 24.662 21.241 3.421
RESID 36 (A): H 7.693 7.693 7.671 0.022
RESID 37 (H): N 111.683 111.683 122.009 -10.326
RESID 37 (H): HA 5.131 5.131 5.002 0.129
RESID 37 (H): C 175.351 175.351 174.853 0.498
RESID 37 (H): CA 54.573 54.573 54.779 -0.206
RESID 37 (H): CB 34.971 34.971 33.876 1.095
RESID 37 (H): H 8.078 8.078 9.055 -0.977
RESID 38 (L): N 123.260 123.260 123.520 -0.260
RESID 38 (L): HA 4.773 4.773 4.391 0.383
RESID 38 (L): C 179.180 179.180 177.774 1.406
RESID 38 (L): CA 56.366 56.366 56.432 -0.066
RESID 38 (L): CB 43.656 43.656 42.195 1.461
RESID 38 (L): H 9.964 9.964 8.230 1.734
RESID 39 (M): N 119.511 119.511 125.850 -6.339
RESID 39 (M): HA 3.855 3.855 4.360 -0.505
RESID 39 (M): C 174.874 174.874 175.416 -0.542
RESID 39 (M): CA 58.789 58.789 55.510 3.279
RESID 39 (M): CB 34.405 34.405 31.834 2.571
RESID 39 (M): H 8.409 8.409 8.860 -0.451
RESID 40 (T): N 123.771 123.771 119.666 4.105
RESID 40 (T): HA 4.013 4.013 4.546 -0.533
RESID 40 (T): C 172.936 172.936 173.957 -1.021
RESID 40 (T): CA 59.869 59.869 59.898 -0.029
RESID 40 (T): CB 70.587 70.587 67.746 2.841
RESID 40 (T): H 6.822 6.822 8.206 -1.384
RESID 41 (I): HA 4.249 4.249 4.082 0.167
RESID 41 (I): C 174.349 174.349 176.057 -1.708
RESID 41 (I): CA 59.757 59.757 62.429 -2.672
RESID 41 (I): CB 38.571 38.571 36.839 1.732
RESID 42 (S): N 122.113 122.113 122.914 -0.801
RESID 42 (S): HA 4.647 4.647 4.397 0.250
RESID 42 (S): C 174.502 174.502 174.098 0.404
RESID 42 (S): CA 59.768 59.768 60.077 -0.309
RESID 42 (S): CB 64.720 64.720 64.277 0.443
RESID 42 (S): H 9.230 9.230 9.402 -0.172
RESID 43 (T): N 108.516 108.516 111.888 -3.372
RESID 43 (T): HA 4.807 4.807 4.745 0.062
RESID 43 (T): C 173.812 173.812 174.513 -0.701
RESID 43 (T): CA 59.249 59.249 59.995 -0.746
RESID 43 (T): CB 73.128 73.128 72.116 1.012
RESID 43 (T): H 7.559 7.559 8.108 -0.549
RESID 44 (E): N 123.057 123.057 123.619 -0.562
RESID 44 (E): HA 3.449 3.449 4.039 -0.590
RESID 44 (E): C 178.262 178.262 177.872 0.390
RESID 44 (E): CA 59.329 59.329 59.803 -0.474
RESID 44 (E): CB 29.442 29.442 28.608 0.834
RESID 44 (E): H 9.377 9.377 9.105 0.272
RESID 45 (A): N 119.910 119.910 122.530 -2.620
RESID 45 (A): HA 4.050 4.050 4.178 -0.128
RESID 45 (A): C 180.096 180.096 179.467 0.629
RESID 45 (A): CA 55.180 55.180 54.988 0.192
RESID 45 (A): CB 18.267 18.267 17.976 0.291
RESID 45 (A): H 8.328 8.328 8.489 -0.161
RESID 46 (E): N 118.861 118.861 118.993 -0.132
RESID 46 (E): HA 3.612 3.612 2.898 0.714
RESID 46 (E): C 177.452 177.452 178.222 -0.770
RESID 46 (E): CA 59.284 59.284 59.134 0.150
RESID 46 (E): CB 30.513 30.513 28.933 1.580
RESID 46 (E): H 7.852 7.852 7.523 0.329
RESID 47 (Q): N 119.473 119.473 118.681 0.792
RESID 47 (Q): HA 3.687 3.687 3.868 -0.181
RESID 47 (Q): C 176.429 176.429 178.279 -1.850
RESID 47 (Q): CA 59.908 59.908 58.836 1.072
RESID 47 (Q): CB 29.976 29.976 28.280 1.696
RESID 47 (Q): H 7.054 7.054 7.660 -0.606
RESID 48 (N): N 115.182 115.182 117.446 -2.264
RESID 48 (N): HA 4.213 4.213 4.219 -0.006
RESID 48 (N): C 176.986 176.986 177.595 -0.609
RESID 48 (N): CA 55.029 55.029 55.755 -0.726
RESID 48 (N): CB 37.558 37.558 38.151 -0.593
RESID 48 (N): H 8.416 8.416 8.102 0.314
RESID 49 (F): N 118.413 118.413 117.360 1.053
RESID 49 (F): HA 3.979 3.979 4.171 -0.192
RESID 49 (F): C 177.254 177.254 176.821 0.433
RESID 49 (F): CA 60.162 60.162 60.816 -0.654
RESID 49 (F): CB 38.083 38.083 39.513 -1.430
RESID 49 (F): H 7.473 7.473 7.899 -0.426
RESID 50 (I): N 117.601 117.601 120.375 -2.774
RESID 50 (I): HA 3.541 3.541 3.986 -0.445
RESID 50 (I): C 176.891 176.891 176.861 0.030
RESID 50 (I): CA 59.652 59.652 61.949 -2.297
RESID 50 (I): CB 39.209 39.209 38.437 0.772
RESID 50 (I): H 7.020 7.020 7.590 -0.570
RESID 51 (I): N 114.824 114.824 115.370 -0.546
RESID 51 (I): HA 2.893 2.893 2.737 0.156
RESID 51 (I): C 177.092 177.092 176.267 0.825
RESID 51 (I): CA 64.204 64.204 63.461 0.743
RESID 51 (I): CB 36.920 36.920 36.549 0.371
RESID 51 (I): H 7.216 7.216 7.252 -0.036
RESID 52 (Q): N 116.767 116.767 116.776 -0.009
RESID 52 (Q): HA 3.770 3.770 4.061 -0.291
RESID 52 (Q): C 176.442 176.442 177.195 -0.753
RESID 52 (Q): CA 57.270 57.270 57.242 0.028
RESID 52 (Q): CB 29.020 29.020 28.383 0.637
RESID 52 (Q): H 6.416 6.416 7.212 -0.796
RESID 53 (F): N 115.400 115.400 119.319 -3.919
RESID 53 (F): HA 4.577 4.577 4.449 0.128
RESID 53 (F): C 174.993 174.993 176.115 -1.122
RESID 53 (F): CA 56.895 56.895 58.810 -1.915
RESID 53 (F): CB 39.533 39.533 39.719 -0.187
RESID 53 (F): H 7.216 7.216 7.295 -0.079
RESID 54 (L): N 118.096 118.096 119.287 -1.191
RESID 54 (L): HA 4.091 4.091 4.110 -0.019
RESID 54 (L): C 175.467 175.467 176.226 -0.759
RESID 54 (L): CA 53.571 53.571 54.174 -0.603
RESID 54 (L): CB 41.707 41.707 42.064 -0.357
RESID 54 (L): H 6.668 6.668 7.201 -0.533
RESID 55 (D): N 123.723 123.723 121.279 2.444
RESID 55 (D): HA 4.815 4.815 4.665 0.150
RESID 55 (D): C 177.896 177.896 176.421 1.475
RESID 55 (D): CA 53.098 53.098 54.630 -1.532
RESID 55 (D): CB 42.662 42.662 42.733 -0.072
RESID 55 (D): H 8.687 8.687 8.534 0.153
RESID 56 (R): N 124.370 124.370 122.503 1.867
RESID 56 (R): HA 4.310 4.310 4.156 0.154
RESID 56 (R): C 178.201 178.201 175.457 2.744
RESID 56 (R): CA 58.958 58.958 56.025 2.933
RESID 56 (R): CB 30.578 30.578 28.461 2.117
RESID 56 (R): H 8.758 8.758 8.524 0.234
RESID 57 (R): N 120.411 120.411 118.148 2.263
RESID 57 (R): HA 4.294 4.294 4.421 -0.127
RESID 57 (R): C 177.064 177.064 175.444 1.620
RESID 57 (R): CA 57.532 57.532 56.160 1.372
RESID 57 (R): CB 30.692 30.692 32.123 -1.431
RESID 57 (R): H 9.150 9.150 8.086 1.064
RESID 58 (L): N 119.445 119.445 121.989 -2.544
RESID 58 (L): HA 4.704 4.704 4.175 0.529
RESID 58 (L): C 176.450 176.450 176.084 0.366
RESID 58 (L): CA 54.279 54.279 55.122 -0.843
RESID 58 (L): CB 43.258 43.258 42.199 1.059
RESID 58 (L): H 8.328 8.328 8.937 -0.609
RESID 59 (S): N 116.536 116.536 114.884 1.652
RESID 59 (S): HA 5.505 5.505 4.807 0.698
RESID 59 (S): C 173.263 173.263 172.991 0.272
RESID 59 (S): CA 57.199 57.199 57.233 -0.034
RESID 59 (S): CB 65.064 65.064 64.220 0.844
RESID 59 (S): H 8.470 8.470 8.294 0.176
RESID 60 (Y): N 120.274 120.274 122.523 -2.249
RESID 60 (Y): HA 4.277 4.277 4.812 -0.535
RESID 60 (Y): C 175.560 175.560 175.681 -0.121
RESID 60 (Y): CA 56.472 56.472 56.501 -0.029
RESID 60 (Y): CB 41.507 41.507 40.121 1.386
RESID 60 (Y): H 8.897 8.897 8.783 0.114
RESID 61 (F): N 123.635 123.635 123.186 0.449
RESID 61 (F): HA 5.288 5.288 4.777 0.511
RESID 61 (F): C 175.433 175.433 175.504 -0.071
RESID 61 (F): CA 61.075 61.075 59.930 1.145
RESID 61 (F): CB 40.869 40.869 38.885 1.984
RESID 61 (F): H 9.521 9.521 9.111 0.410
RESID 62 (L): N 114.382 114.382 121.654 -7.272
RESID 62 (L): HA 5.073 5.073 4.856 0.217
RESID 62 (L): C 179.521 179.521 177.666 1.855
RESID 62 (L): CA 51.783 51.783 53.215 -1.432
RESID 62 (L): CB 46.276 46.276 44.723 1.553
RESID 62 (L): H 8.394 8.394 8.084 0.310
RESID 63 (G): N 106.675 106.675 108.778 -2.103
RESID 63 (G): C 172.404 172.404 173.450 -1.046
RESID 63 (G): CA 48.393 48.393 45.469 2.924
RESID 63 (G): H 9.253 9.253 8.995 0.258
RESID 64 (L): N 124.754 124.754 121.342 3.412
RESID 64 (L): HA 4.584 4.584 4.668 -0.084
RESID 64 (L): CA 54.302 54.302 53.439 0.863
RESID 64 (L): CB 43.272 43.272 41.449 1.823
RESID 64 (L): H 6.840 6.840 7.744 -0.904
RESID 65 (R): N 124.476 124.476 124.834 -0.358
RESID 65 (R): HA 5.160 5.160 4.148 1.012
RESID 65 (R): C 174.245 174.245 173.761 0.484
RESID 65 (R): CA 54.904 54.904 54.766 0.138
RESID 65 (R): CB 34.531 34.531 33.038 1.493
RESID 65 (R): H 8.218 8.218 9.143 -0.925
RESID 66 (D): N 126.754 126.754 126.238 0.516
RESID 66 (D): HA 4.429 4.429 4.551 -0.122
RESID 66 (D): C 176.516 176.516 175.338 1.178
RESID 66 (D): CA 51.854 51.854 51.623 0.231
RESID 66 (D): CB 39.768 39.768 42.072 -2.304
RESID 66 (D): H 8.756 8.756 7.713 1.043
RESID 67 (E): N 123.390 123.390 124.864 -1.474
RESID 67 (E): HA 3.776 3.776 3.775 0.001
RESID 67 (E): C 175.648 175.648 176.550 -0.902
RESID 67 (E): CA 58.848 58.848 60.023 -1.175
RESID 67 (E): CB 30.316 30.316 29.904 0.412
RESID 67 (E): H 8.488 8.488 8.526 -0.038
RESID 68 (N): N 114.882 114.882 116.612 -1.730
RESID 68 (N): HA 4.664 4.664 4.669 -0.005
RESID 68 (N): C 174.482 174.482 173.989 0.493
RESID 68 (N): CA 52.914 52.914 52.021 0.893
RESID 68 (N): CB 39.412 39.412 38.737 0.675
RESID 68 (N): H 8.336 8.336 8.153 0.183
RESID 69 (A): N 118.915 118.915 121.819 -2.904
RESID 69 (A): HA 3.874 3.874 4.151 -0.277
RESID 69 (A): C 177.082 177.082 177.189 -0.107
RESID 69 (A): CA 53.632 53.632 52.877 0.755
RESID 69 (A): CB 17.171 17.171 16.377 0.794
RESID 69 (A): H 7.444 7.444 7.960 -0.516
RESID 70 (K): N 117.439 117.439 120.632 -3.193
RESID 70 (K): HA 4.318 4.318 4.195 0.123
RESID 70 (K): C 177.726 177.726 178.477 -0.751
RESID 70 (K): CA 55.423 55.423 56.692 -1.269
RESID 70 (K): CB 32.736 32.736 32.888 -0.152
RESID 70 (K): H 7.925 7.925 8.518 -0.593
RESID 71 (G): C 175.127 175.127 173.907 1.220
RESID 71 (G): CA 45.674 45.674 45.998 -0.324
RESID 72 (Q): N 124.084 124.084 122.765 1.319
RESID 72 (Q): HA 4.391 4.391 4.408 -0.017
RESID 72 (Q): C 174.283 174.283 175.657 -1.374
RESID 72 (Q): CA 53.157 53.157 53.993 -0.836
RESID 72 (Q): CB 27.633 27.633 27.715 -0.082
RESID 72 (Q): H 7.749 7.749 7.737 0.012
RESID 73 (W): N 121.803 121.803 125.508 -3.705
RESID 73 (W): HA 3.905 3.905 4.330 -0.425
RESID 73 (W): C 175.776 175.776 176.575 -0.799
RESID 73 (W): CA 56.821 56.821 58.746 -1.925
RESID 73 (W): CB 28.876 28.876 29.886 -1.010
RESID 73 (W): H 6.599 6.599 7.999 -1.400
RESID 74 (R): N 119.549 119.549 115.511 4.038
RESID 74 (R): HA 4.706 4.706 4.849 -0.143
RESID 74 (R): C 176.980 176.980 174.802 2.178
RESID 74 (R): CA 54.333 54.333 55.494 -1.161
RESID 74 (R): CB 34.623 34.623 32.978 1.645
RESID 74 (R): H 8.443 8.443 8.119 0.324
RESID 75 (W): N 125.690 125.690 119.240 6.450
RESID 75 (W): HA 5.427 5.427 5.548 -0.121
RESID 75 (W): C 180.474 180.474 177.667 2.807
RESID 75 (W): CA 55.766 55.766 57.522 -1.756
RESID 75 (W): CB 31.030 31.030 30.337 0.693
RESID 75 (W): H 9.052 9.052 8.910 0.142
RESID 76 (V): HA 4.278 4.278 4.321 -0.043
RESID 76 (V): C 175.431 175.431 175.124 0.307
RESID 76 (V): CA 64.564 64.564 63.101 1.463
RESID 76 (V): CB 32.369 32.369 31.861 0.508
RESID 77 (D): N 119.941 119.941 117.995 1.946
RESID 77 (D): HA 3.978 3.978 4.839 -0.861
RESID 77 (D): C 176.293 176.293 177.199 -0.906
RESID 77 (D): CA 52.759 52.759 54.723 -1.964
RESID 77 (D): CB 40.410 40.410 41.132 -0.722
RESID 77 (D): H 8.004 8.004 8.163 -0.159
RESID 78 (Q): N 109.962 109.962 117.818 -7.856
RESID 78 (Q): HA 4.125 4.125 4.513 -0.388
RESID 78 (Q): C 176.387 176.387 175.841 0.546
RESID 78 (Q): CA 57.792 57.792 55.710 2.082
RESID 78 (Q): CB 26.101 26.101 31.196 -5.095
RESID 78 (Q): H 8.124 8.124 8.240 -0.116
RESID 79 (T): N 121.656 121.656 121.247 0.409
RESID 79 (T): HA 4.250 4.250 4.492 -0.242
RESID 79 (T): C 172.901 172.901 172.935 -0.034
RESID 79 (T): CA 63.165 63.165 63.582 -0.417
RESID 79 (T): CB 69.427 69.427 68.551 0.876
RESID 79 (T): H 8.172 8.172 8.722 -0.550
RESID 80 (P): HA 4.522 4.522 4.573 -0.051
RESID 80 (P): C 176.940 176.940 176.145 0.795
RESID 80 (P): CA 63.688 63.688 63.278 0.410
RESID 80 (P): CB 32.187 32.187 32.236 -0.049
RESID 81 (F): N 125.403 125.403 123.790 1.613
RESID 81 (F): HA 4.909 4.909 4.207 0.702
RESID 81 (F): C 174.853 174.853 174.976 -0.123
RESID 81 (F): CA 58.353 58.353 59.157 -0.804
RESID 81 (F): CB 40.019 40.019 39.830 0.189
RESID 81 (F): H 9.015 9.015 8.188 0.827
RESID 82 (N): N 129.264 129.264 126.781 2.483
RESID 82 (N): HA 5.055 5.055 4.802 0.253
RESID 82 (N): C 173.643 173.643 173.963 -0.320
RESID 82 (N): CA 48.803 48.803 50.775 -1.972
RESID 82 (N): CB 39.495 39.495 39.090 0.405
RESID 82 (N): H 8.985 8.985 7.955 1.030
RESID 83 (P): HA 4.003 4.003 4.591 -0.588
RESID 83 (P): C 177.123 177.123 176.336 0.787
RESID 83 (P): CA 63.785 63.785 63.750 0.035
RESID 83 (P): CB 32.514 32.514 31.957 0.557
RESID 84 (R): N 114.801 114.801 118.383 -3.582
RESID 84 (R): HA 4.323 4.323 4.369 -0.046
RESID 84 (R): C 176.890 176.890 176.680 0.210
RESID 84 (R): CA 56.003 56.003 56.359 -0.356
RESID 84 (R): CB 30.158 30.158 31.938 -1.780
RESID 84 (R): H 7.697 7.697 7.681 0.016
RESID 85 (R): N 123.958 123.958 119.877 4.081
RESID 85 (R): HA 4.305 4.305 3.941 0.364
RESID 85 (R): C 173.017 173.017 174.329 -1.312
RESID 85 (R): CA 53.809 53.809 54.917 -1.108
RESID 85 (R): CB 30.040 30.040 30.414 -0.374
RESID 85 (R): H 7.596 7.596 7.815 -0.219
RESID 86 (V): N 110.039 110.039 120.895 -10.856
RESID 86 (V): HA 3.799 3.799 3.372 0.427
RESID 86 (V): CA 58.266 58.266 61.174 -2.908
RESID 86 (V): CB 34.226 34.226 31.675 2.551
RESID 86 (V): H 6.570 6.570 7.266 -0.696
RESID 87 (F): HA 4.322 4.322 4.157 0.165
RESID 87 (F): C 173.471 173.471 174.529 -1.058
RESID 87 (F): CA 55.377 55.377 56.075 -0.698
RESID 87 (F): CB 37.384 37.384 35.859 1.525
RESID 88 (W): N 118.538 118.538 122.714 -4.176
RESID 88 (W): HA 4.802 4.802 4.597 0.205
RESID 88 (W): C 179.297 179.297 177.489 1.808
RESID 88 (W): CA 57.237 57.237 57.151 0.086
RESID 88 (W): CB 31.550 31.550 30.378 1.172
RESID 88 (W): H 6.633 6.633 7.841 -1.208
RESID 89 (H): N 122.693 122.693 122.135 0.558
RESID 89 (H): HA 4.371 4.371 4.337 0.034
RESID 89 (H): C 175.621 175.621 175.629 -0.008
RESID 89 (H): CA 58.121 58.121 59.442 -1.321
RESID 89 (H): CB 32.712 32.712 30.777 1.935
RESID 89 (H): H 9.473 9.473 8.955 0.518
RESID 90 (K): N 120.826 120.826 116.448 4.378
RESID 90 (K): HA 4.111 4.111 4.307 -0.196
RESID 90 (K): C 177.228 177.228 175.356 1.872
RESID 90 (K): CA 58.242 58.242 57.481 0.761
RESID 90 (K): CB 32.482 32.482 32.362 0.120
RESID 90 (K): H 8.741 8.741 8.005 0.736
RESID 91 (N): N 117.166 117.166 117.173 -0.007
RESID 91 (N): HA 4.316 4.316 4.773 -0.457
RESID 91 (N): C 173.391 173.391 174.001 -0.610
RESID 91 (N): CA 55.335 55.335 53.686 1.649
RESID 91 (N): CB 37.385 37.385 39.935 -2.550
RESID 91 (N): H 8.906 8.906 8.607 0.299
RESID 92 (E): N 116.991 116.991 120.726 -3.735
RESID 92 (E): HA 4.287 4.287 4.676 -0.389
RESID 92 (E): C 173.188 173.188 174.284 -1.096
RESID 92 (E): CA 53.271 53.271 53.327 -0.056
RESID 92 (E): CB 30.454 30.454 29.773 0.681
RESID 92 (E): H 7.738 7.738 8.160 -0.422
RESID 95 (N): HA 4.644 4.644 4.697 -0.053
RESID 95 (N): C 175.699 175.699 175.142 0.557
RESID 95 (N): CA 53.459 53.459 53.765 -0.306
RESID 95 (N): CB 38.725 38.725 40.734 -2.009
RESID 96 (S): N 116.489 116.489 119.541 -3.052
RESID 96 (S): HA 4.405 4.405 4.356 0.049
RESID 96 (S): C 174.831 174.831 173.940 0.891
RESID 96 (S): CA 58.753 58.753 59.688 -0.935
RESID 96 (S): CB 64.216 64.216 62.366 1.850
RESID 96 (S): H 8.118 8.118 8.846 -0.728
RESID 97 (Q): N 121.023 121.023 126.457 -5.434
RESID 97 (Q): HA 4.252 4.252 4.116 0.136
RESID 97 (Q): C 176.063 176.063 175.614 0.449
RESID 97 (Q): CA 55.957 55.957 56.226 -0.269
RESID 97 (Q): CB 29.528 29.528 27.782 1.746
RESID 97 (Q): H 8.371 8.371 8.394 -0.023
RESID 98 (G): N 110.498 110.498 112.070 -1.572
RESID 98 (G): C 172.460 172.460 173.358 -0.898
RESID 98 (G): CA 44.936 44.936 44.859 0.077
RESID 98 (G): H 8.080 8.080 7.916 0.164
RESID 99 (E): N 119.919 119.919 120.769 -0.850
RESID 99 (E): HA 4.271 4.271 3.783 0.488
RESID 99 (E): C 176.605 176.605 174.749 1.856
RESID 99 (E): CA 56.508 56.508 56.889 -0.381
RESID 99 (E): CB 29.469 29.469 28.007 1.462
RESID 99 (E): H 8.004 8.004 8.058 -0.054
RESID 100 (N): HA 5.280 5.280 4.969 0.311
RESID 100 (N): CA 53.381 53.381 51.257 2.124
RESID 100 (N): CB 41.917 41.917 38.867 3.050
RESID 101 (C): N 121.118 121.118 120.696 0.422
RESID 101 (C): HA 5.490 5.490 4.848 0.642
RESID 101 (C): CA 59.338 59.338 58.265 1.073
RESID 101 (C): CB 43.778 43.778 30.979 12.799
RESID 101 (C): H 9.707 9.707 8.552 1.155
RESID 102 (V): HA 5.186 5.186 5.784 -0.598
RESID 102 (V): C 175.530 175.530 174.641 0.889
RESID 102 (V): CA 63.033 63.033 59.711 3.322
RESID 102 (V): CB 35.154 35.154 33.774 1.380
RESID 103 (V): N 115.890 115.890 121.299 -5.409
RESID 103 (V): HA 5.348 5.348 4.771 0.577
RESID 103 (V): C 175.136 175.136 174.279 0.857
RESID 103 (V): CA 57.737 57.737 60.315 -2.578
RESID 103 (V): CB 35.134 35.134 36.592 -1.458
RESID 103 (V): H 8.698 8.698 8.303 0.395
RESID 104 (L): N 124.477 124.477 129.995 -5.518
RESID 104 (L): HA 4.976 4.976 5.237 -0.261
RESID 104 (L): C 176.248 176.248 175.425 0.823
RESID 104 (L): CA 54.993 54.993 54.827 0.166
RESID 104 (L): CB 44.842 44.842 42.595 2.247
RESID 104 (L): H 9.453 9.453 9.277 0.176
RESID 105 (V): N 123.109 123.109 128.037 -4.928
RESID 105 (V): HA 5.015 5.015 4.987 0.028
RESID 105 (V): C 173.635 173.635 173.442 0.193
RESID 105 (V): CA 61.233 61.233 59.132 2.101
RESID 105 (V): CB 36.634 36.634 35.659 0.975
RESID 105 (V): H 9.477 9.477 9.238 0.239
RESID 106 (Y): N 136.491 136.491 129.004 7.487
RESID 106 (Y): HA 4.465 4.465 4.247 0.218
RESID 106 (Y): C 175.009 175.009 173.234 1.775
RESID 106 (Y): CA 57.049 57.049 56.861 0.188
RESID 106 (Y): CB 37.951 37.951 37.529 0.422
RESID 106 (Y): H 9.509 9.509 7.869 1.640
RESID 107 (N): N 124.433 124.433 124.204 0.229
RESID 107 (N): HA 4.550 4.550 5.009 -0.459
RESID 107 (N): C 173.919 173.919 173.939 -0.020
RESID 107 (N): CA 52.609 52.609 52.601 0.008
RESID 107 (N): CB 41.010 41.010 41.398 -0.388
RESID 107 (N): H 8.329 8.329 8.493 -0.164
RESID 108 (Q): N 119.681 119.681 122.812 -3.131
RESID 108 (Q): HA 3.654 3.654 3.962 -0.308
RESID 108 (Q): C 175.060 175.060 175.127 -0.067
RESID 108 (Q): CA 57.606 57.606 56.871 0.735
RESID 108 (Q): CB 26.264 26.264 26.884 -0.620
RESID 108 (Q): H 8.558 8.558 8.981 -0.423
RESID 109 (D): N 109.712 109.712 111.038 -1.326
RESID 109 (D): HA 3.977 3.977 4.112 -0.135
RESID 109 (D): C 174.354 174.354 174.749 -0.395
RESID 109 (D): CA 55.199 55.199 55.237 -0.038
RESID 109 (D): CB 40.026 40.026 39.882 0.144
RESID 109 (D): H 8.199 8.199 8.665 -0.466
RESID 110 (K): N 115.590 115.590 114.084 1.506
RESID 110 (K): HA 4.552 4.552 4.278 0.274
RESID 110 (K): C 174.674 174.674 174.559 0.115
RESID 110 (K): CA 55.469 55.469 54.383 1.085
RESID 110 (K): CB 35.589 35.589 34.909 0.680
RESID 110 (K): H 7.081 7.081 7.064 0.017
RESID 111 (W): N 122.248 122.248 121.877 0.371
RESID 111 (W): HA 5.073 5.073 5.358 -0.285
RESID 111 (W): C 175.920 175.920 176.776 -0.856
RESID 111 (W): CA 57.189 57.189 57.970 -0.781
RESID 111 (W): CB 30.869 30.869 30.445 0.424
RESID 111 (W): H 8.650 8.650 8.401 0.249
RESID 112 (A): N 124.184 124.184 123.242 0.942
RESID 112 (A): HA 4.168 4.168 4.538 -0.370
RESID 112 (A): C 174.995 174.995 175.280 -0.285
RESID 112 (A): CA 52.315 52.315 52.159 0.156
RESID 112 (A): CB 16.882 16.882 21.267 -4.385
RESID 112 (A): H 8.790 8.790 9.091 -0.301
RESID 113 (W): N 118.725 118.725 119.857 -1.132
RESID 113 (W): HA 6.156 6.156 6.073 0.083
RESID 113 (W): C 177.471 177.471 176.545 0.926
RESID 113 (W): CA 54.615 54.615 53.849 0.767
RESID 113 (W): CB 32.374 32.374 30.431 1.943
RESID 113 (W): H 8.969 8.969 8.638 0.331
RESID 114 (N): N 120.479 120.479 117.400 3.079
RESID 114 (N): HA 5.490 5.490 5.192 0.298
RESID 114 (N): C 174.708 174.708 173.671 1.037
RESID 114 (N): CA 51.758 51.758 51.862 -0.104
RESID 114 (N): CB 42.018 42.018 41.689 0.329
RESID 114 (N): H 9.518 9.518 8.537 0.981
RESID 115 (D): N 118.209 118.209 120.842 -2.633
RESID 115 (D): HA 5.871 5.871 5.161 0.710
RESID 115 (D): C 174.291 174.291 175.757 -1.466
RESID 115 (D): CA 52.187 52.187 54.438 -2.252
RESID 115 (D): CB 40.504 40.504 41.511 -1.007
RESID 115 (D): H 8.563 8.563 8.544 0.019
RESID 116 (V): N 118.669 118.669 120.248 -1.579
RESID 116 (V): HA 4.895 4.895 4.637 0.258
RESID 116 (V): C 172.334 172.334 172.979 -0.645
RESID 116 (V): CA 58.281 58.281 58.325 -0.044
RESID 116 (V): CB 34.333 34.333 35.190 -0.857
RESID 116 (V): H 9.369 9.369 9.131 0.238
RESID 117 (P): HA 4.934 4.934 5.113 -0.179
RESID 117 (P): CA 63.076 63.076 62.392 0.683
RESID 117 (P): CB 32.359 32.359 31.741 0.618
RESID 118 (C): HA 4.450 4.450 4.169 0.281
RESID 118 (C): C 175.583 175.583 175.961 -0.378
RESID 118 (C): CA 58.904 58.904 61.146 -2.242
RESID 118 (C): CB 43.841 43.841 26.179 17.662
RESID 119 (N): N 117.251 117.251 116.106 1.145
RESID 119 (N): HA 4.913 4.913 4.659 0.254
RESID 119 (N): C 174.849 174.849 174.264 0.585
RESID 119 (N): CA 53.142 53.142 53.715 -0.573
RESID 119 (N): CB 37.076 37.076 38.826 -1.750
RESID 119 (N): H 8.411 8.411 8.321 0.090
RESID 120 (F): N 123.415 123.415 121.233 2.182
RESID 120 (F): HA 4.546 4.546 4.685 -0.139
RESID 120 (F): C 173.156 173.156 174.484 -1.328
RESID 120 (F): CA 58.360 58.360 56.739 1.621
RESID 120 (F): CB 40.449 40.449 41.355 -0.906
RESID 120 (F): H 8.097 8.097 7.938 0.159
RESID 121 (E): N 119.143 119.143 124.628 -5.485
RESID 121 (E): HA 4.553 4.553 4.609 -0.056
RESID 121 (E): C 174.732 174.732 174.469 0.263
RESID 121 (E): CA 54.588 54.588 54.823 -0.235
RESID 121 (E): CB 30.420 30.420 30.557 -0.137
RESID 121 (E): H 7.012 7.012 7.984 -0.972
RESID 122 (A): N 125.793 125.793 125.524 0.269
RESID 122 (A): HA 4.471 4.471 4.387 0.084
RESID 122 (A): C 177.616 177.616 175.391 2.225
RESID 122 (A): CA 51.243 51.243 51.182 0.061
RESID 122 (A): CB 20.602 20.602 21.090 -0.488
RESID 122 (A): H 8.441 8.441 9.025 -0.584
RESID 123 (S): N 115.420 115.420 114.656 0.764
RESID 123 (S): HA 4.522 4.522 5.081 -0.559
RESID 123 (S): C 172.514 172.514 174.737 -2.223
RESID 123 (S): CA 60.661 60.661 57.438 3.223
RESID 123 (S): CB 62.943 62.943 63.865 -0.922
RESID 123 (S): H 7.716 7.716 7.935 -0.219
RESID 124 (R): N 112.529 112.529 116.503 -3.974
RESID 124 (R): HA 5.490 5.490 5.121 0.369
RESID 124 (R): C 173.779 173.779 174.375 -0.596
RESID 124 (R): CA 55.939 55.939 55.199 0.740
RESID 124 (R): CB 31.925 31.925 33.966 -2.041
RESID 124 (R): H 8.840 8.840 9.109 -0.269
RESID 125 (I): N 116.525 116.525 119.231 -2.706
RESID 125 (I): HA 4.718 4.718 4.902 -0.184
RESID 125 (I): C 175.656 175.656 174.874 0.782
RESID 125 (I): CA 60.836 60.836 58.587 2.249
RESID 125 (I): CB 41.558 41.558 39.797 1.760
RESID 125 (I): H 6.989 6.989 8.094 -1.105
RESID 126 (C): N 123.910 123.910 127.764 -3.854
RESID 126 (C): HA 5.570 5.570 5.060 0.510
RESID 126 (C): C 173.662 173.662 173.628 0.034
RESID 126 (C): CA 51.840 51.840 57.766 -5.926
RESID 126 (C): CB 39.141 39.141 29.731 9.410
RESID 126 (C): H 8.288 8.288 8.891 -0.603
RESID 127 (K): N 124.170 124.170 124.344 -0.174
RESID 127 (K): HA 5.619 5.619 5.419 0.200
RESID 127 (K): C 174.637 174.637 174.624 0.013
RESID 127 (K): CA 55.235 55.235 54.204 1.031
RESID 127 (K): CB 38.518 38.518 35.408 3.110
RESID 127 (K): H 9.681 9.681 9.404 0.277
RESID 128 (I): N 129.226 129.226 122.739 6.487
RESID 128 (I): HA 4.900 4.900 4.849 0.051
RESID 128 (I): C 172.463 172.463 172.881 -0.418
RESID 128 (I): CA 58.384 58.384 57.358 1.026
RESID 128 (I): CB 43.888 43.888 42.600 1.288
RESID 128 (I): H 9.205 9.205 9.209 -0.004
RESID 129 (P): HA 4.991 4.991 4.477 0.514
RESID 129 (P): C 177.954 177.954 176.890 1.064
RESID 129 (P): CA 62.624 62.624 62.780 -0.156
RESID 129 (P): CB 32.501 32.501 32.186 0.315
RESID 130 (G): N 110.745 110.745 107.310 3.435
RESID 130 (G): C 175.022 175.022 174.840 0.182
RESID 130 (G): CA 46.256 46.256 45.000 1.256
RESID 130 (G): H 8.673 8.673 8.628 0.045
RESID 131 (T): N 112.246 112.246 115.194 -2.948
RESID 131 (T): HA 4.427 4.427 4.139 0.288
RESID 131 (T): C 175.259 175.259 175.865 -0.606
RESID 131 (T): CA 61.500 61.500 62.395 -0.895
RESID 131 (T): CB 69.998 69.998 68.543 1.455
RESID 131 (T): H 7.870 7.870 8.133 -0.263
RESID 132 (T): N 116.455 116.455 117.898 -1.443
RESID 132 (T): HA 4.281 4.281 3.983 0.298
RESID 132 (T): C 174.867 174.867 175.279 -0.412
RESID 132 (T): CA 62.453 62.453 66.127 -3.674
RESID 132 (T): CB 69.868 69.868 68.439 1.429
RESID 132 (T): H 8.120 8.120 8.326 -0.206
RESID 133 (L): N 124.001 124.001 117.403 6.598
RESID 133 (L): HA 4.262 4.262 4.221 0.041
RESID 133 (L): C 177.365 177.365 178.011 -0.646
RESID 133 (L): CA 55.747 55.747 56.251 -0.504
RESID 133 (L): CB 42.322 42.322 41.478 0.844
RESID 133 (L): H 8.117 8.117 7.673 0.444
RESID 134 (N): N 119.222 119.222 118.050 1.172
RESID 134 (N): HA 4.621 4.621 4.690 -0.069
RESID 134 (N): C 175.725 175.725 176.233 -0.508
RESID 134 (N): CA 53.625 53.625 54.992 -1.367
RESID 134 (N): CB 38.836 38.836 40.143 -1.307
RESID 134 (N): H 8.325 8.325 7.676 0.649
RESID 135 (A): N 123.649 123.649 122.605 1.044
RESID 135 (A): HA 4.129 4.129 4.618 -0.489
RESID 135 (A): C 179.061 179.061 177.715 1.346
RESID 135 (A): CA 53.932 53.932 51.759 2.173
RESID 135 (A): CB 18.939 18.939 18.475 0.464
RESID 135 (A): H 8.205 8.205 8.311 -0.106
RESID 136 (E): N 119.187 119.187 119.875 -0.688
RESID 136 (E): HA 4.205 4.205 4.046 0.159
RESID 136 (E): C 177.504 177.504 178.511 -1.007
RESID 136 (E): CA 57.879 57.879 59.169 -1.290
RESID 136 (E): CB 29.646 29.646 28.688 0.958
RESID 136 (E): H 8.349 8.349 8.558 -0.209
RESID 137 (N): N 118.988 118.988 117.095 1.893
RESID 137 (N): HA 4.637 4.637 4.694 -0.057
RESID 137 (N): C 176.785 176.785 177.479 -0.694
RESID 137 (N): CA 54.474 54.474 54.558 -0.084
RESID 137 (N): CB 38.709 38.709 38.466 0.243
RESID 137 (N): H 8.259 8.259 8.195 0.064
RESID 138 (L): N 121.438 121.438 122.108 -0.670
RESID 138 (L): HA 4.135 4.135 4.028 0.107
RESID 138 (L): C 178.872 178.872 178.736 0.136
RESID 138 (L): CA 56.927 56.927 58.059 -1.132
RESID 138 (L): CB 42.001 42.001 41.144 0.857
RESID 138 (L): H 8.084 8.084 7.746 0.338
RESID 139 (Y): N 120.558 120.558 119.304 1.254
RESID 139 (Y): HA 4.286 4.286 4.249 0.037
RESID 139 (Y): C 177.587 177.587 177.879 -0.292
RESID 139 (Y): CA 60.145 60.145 60.904 -0.759
RESID 139 (Y): CB 38.366 38.366 38.511 -0.145
RESID 139 (Y): H 8.130 8.130 8.219 -0.089
RESID 140 (F): N 120.508 120.508 120.492 0.016
RESID 140 (F): HA 4.355 4.355 4.250 0.105
RESID 140 (F): C 177.425 177.425 176.247 1.178
RESID 140 (F): CA 59.630 59.630 60.325 -0.695
RESID 140 (F): CB 39.252 39.252 39.194 0.058
RESID 140 (F): H 8.275 8.275 7.790 0.485
RESID 141 (Q): N 119.274 119.274 117.311 1.963
RESID 141 (Q): HA 4.113 4.113 4.139 -0.026
RESID 141 (Q): C 176.976 176.976 175.700 1.276
RESID 141 (Q): CA 57.363 57.363 56.050 1.313
RESID 141 (Q): CB 29.028 29.028 29.216 -0.188
RESID 141 (Q): H 8.250 8.250 7.802 0.448
N HA C CA CB H
RESID 3 (C): -2.662 0.676 -0.278 -4.437 10.354 0.407
RESID 5 (I): ----- -0.122 -1.151 0.761 -0.643 -----
RESID 6 (D): -9.015 -0.020 ----- ----- ----- -0.166
RESID 7 (W): -0.798 0.052 -0.627 -0.782 -0.076 0.322
RESID 8 (R): -5.119 0.429 0.041 -0.600 2.388 0.699
RESID 9 (A): -1.835 0.533 0.399 0.625 2.851 0.278
RESID 10 (F): -7.125 -0.516 -0.020 1.220 -0.531 -0.706
RESID 11 (Q): 2.907 -0.060 0.061 -0.943 -1.390 0.403
RESID 12 (S): -3.331 -0.105 -1.287 0.745 -0.897 -0.080
RESID 13 (N): -0.132 0.430 0.002 -1.891 3.631 0.573
RESID 14 (C): 1.625 0.401 1.017 -4.789 13.754 -0.245
RESID 15 (Y): 0.979 0.623 2.254 1.587 3.394 0.427
RESID 16 (F): -1.284 0.311 -0.065 -0.552 -1.648 -0.481
RESID 17 (P): ----- 0.607 0.413 -0.329 0.100 -----
RESID 18 (L): 4.838 -0.162 0.907 1.760 0.517 0.693
RESID 19 (T): -2.329 0.197 1.739 1.306 0.514 -0.259
RESID 20 (D): 0.045 -0.102 -0.447 -0.371 -1.017 0.968
RESID 21 (N): -2.680 0.023 1.905 -0.447 1.395 -0.469
RESID 22 (K): -3.236 0.176 0.385 2.545 2.908 0.101
RESID 23 (T): -5.740 0.920 2.621 -0.021 2.360 -0.355
RESID 24 (W): 0.748 -0.670 0.901 2.729 1.662 0.182
RESID 25 (A): -0.725 -0.006 2.381 0.622 0.193 1.927
RESID 26 (E): -1.706 -0.030 0.639 -0.227 1.286 -0.410
RESID 27 (S): 4.862 -0.214 -1.771 0.719 -0.390 0.049
RESID 28 (E): 3.089 0.447 0.344 -0.286 -2.367 0.628
RESID 29 (R): 1.043 -0.049 0.818 1.163 0.234 0.342
RESID 30 (N): 2.412 -0.219 2.299 2.709 0.803 -0.153
RESID 31 (C): -0.166 -0.204 1.967 -3.392 5.996 0.678
RESID 32 (S): 4.763 0.463 2.765 0.566 0.983 -0.063
RESID 33 (G): 0.504 ----- -0.038 -0.621 ----- -0.267
RESID 34 (M): 0.636 -0.155 -1.287 0.388 1.319 -0.206
RESID 35 (G): 0.004 ----- -0.482 -0.065 ----- 0.027
RESID 36 (A): -0.954 -0.008 -1.564 -1.290 3.421 0.022
RESID 37 (H): -10.326 0.129 0.498 -0.206 1.095 -0.977
RESID 38 (L): -0.260 0.383 1.406 -0.066 1.461 1.734
RESID 39 (M): -6.339 -0.505 -0.542 3.279 2.571 -0.451
RESID 40 (T): 4.105 -0.533 -1.021 -0.029 2.841 -1.384
RESID 41 (I): ----- 0.167 -1.708 -2.672 1.732 -----
RESID 42 (S): -0.801 0.250 0.404 -0.309 0.443 -0.172
RESID 43 (T): -3.372 0.062 -0.701 -0.746 1.012 -0.549
RESID 44 (E): -0.562 -0.590 0.390 -0.474 0.834 0.272
RESID 45 (A): -2.620 -0.128 0.629 0.192 0.291 -0.161
RESID 46 (E): -0.132 0.714 -0.770 0.150 1.580 0.329
RESID 47 (Q): 0.792 -0.181 -1.850 1.072 1.696 -0.606
RESID 48 (N): -2.264 -0.006 -0.609 -0.726 -0.593 0.314
RESID 49 (F): 1.053 -0.192 0.433 -0.654 -1.430 -0.426
RESID 50 (I): -2.774 -0.445 0.030 -2.297 0.772 -0.570
RESID 51 (I): -0.546 0.156 0.825 0.743 0.371 -0.036
RESID 52 (Q): -0.009 -0.291 -0.753 0.028 0.637 -0.796
RESID 53 (F): -3.919 0.128 -1.122 -1.915 -0.187 -0.079
RESID 54 (L): -1.191 -0.019 -0.759 -0.603 -0.357 -0.533
RESID 55 (D): 2.444 0.150 1.475 -1.532 -0.072 0.153
RESID 56 (R): 1.867 0.154 2.744 2.933 2.117 0.234
RESID 57 (R): 2.263 -0.127 1.620 1.372 -1.431 1.064
RESID 58 (L): -2.544 0.529 0.366 -0.843 1.059 -0.609
RESID 59 (S): 1.652 0.698 0.272 -0.034 0.844 0.176
RESID 60 (Y): -2.249 -0.535 -0.121 -0.029 1.386 0.114
RESID 61 (F): 0.449 0.511 -0.071 1.145 1.984 0.410
RESID 62 (L): -7.272 0.217 1.855 -1.432 1.553 0.310
RESID 63 (G): -2.103 ----- -1.046 2.924 ----- 0.258
RESID 64 (L): 3.412 -0.084 ----- 0.863 1.823 -0.904
RESID 65 (R): -0.358 1.012 0.484 0.138 1.493 -0.925
RESID 66 (D): 0.516 -0.122 1.178 0.231 -2.304 1.043
RESID 67 (E): -1.474 0.001 -0.902 -1.175 0.412 -0.038
RESID 68 (N): -1.730 -0.005 0.493 0.893 0.675 0.183
RESID 69 (A): -2.904 -0.277 -0.107 0.755 0.794 -0.516
RESID 70 (K): -3.193 0.123 -0.751 -1.269 -0.152 -0.593
RESID 71 (G): ----- ----- 1.220 -0.324 ----- -----
RESID 72 (Q): 1.319 -0.017 -1.374 -0.836 -0.082 0.012
RESID 73 (W): -3.705 -0.425 -0.799 -1.925 -1.010 -1.400
RESID 74 (R): 4.038 -0.143 2.178 -1.161 1.645 0.324
RESID 75 (W): 6.450 -0.121 2.807 -1.756 0.693 0.142
RESID 76 (V): ----- -0.043 0.307 1.463 0.508 -----
RESID 77 (D): 1.946 -0.861 -0.906 -1.964 -0.722 -0.159
RESID 78 (Q): -7.856 -0.388 0.546 2.082 -5.095 -0.116
RESID 79 (T): 0.409 -0.242 -0.034 -0.417 0.876 -0.550
RESID 80 (P): ----- -0.051 0.795 0.410 -0.049 -----
RESID 81 (F): 1.613 0.702 -0.123 -0.804 0.189 0.827
RESID 82 (N): 2.483 0.253 -0.320 -1.972 0.405 1.030
RESID 83 (P): ----- -0.588 0.787 0.035 0.557 -----
RESID 84 (R): -3.582 -0.046 0.210 -0.356 -1.780 0.016
RESID 85 (R): 4.081 0.364 -1.312 -1.108 -0.374 -0.219
RESID 86 (V): -10.856 0.427 ----- -2.908 2.551 -0.696
RESID 87 (F): ----- 0.165 -1.058 -0.698 1.525 -----
RESID 88 (W): -4.176 0.205 1.808 0.086 1.172 -1.208
RESID 89 (H): 0.558 0.034 -0.008 -1.321 1.935 0.518
RESID 90 (K): 4.378 -0.196 1.872 0.761 0.120 0.736
RESID 91 (N): -0.007 -0.457 -0.610 1.649 -2.550 0.299
RESID 92 (E): -3.735 -0.389 -1.096 -0.056 0.681 -0.422
RESID 95 (N): ----- -0.053 0.557 -0.306 -2.009 -----
RESID 96 (S): -3.052 0.049 0.891 -0.935 1.850 -0.728
RESID 97 (Q): -5.434 0.136 0.449 -0.269 1.746 -0.023
RESID 98 (G): -1.572 ----- -0.898 0.077 ----- 0.164
RESID 99 (E): -0.850 0.488 1.856 -0.381 1.462 -0.054
RESID 100 (N): ----- 0.311 ----- 2.124 3.050 -----
RESID 101 (C): 0.422 0.642 ----- 1.073 12.799 1.155
RESID 102 (V): ----- -0.598 0.889 3.322 1.380 -----
RESID 103 (V): -5.409 0.577 0.857 -2.578 -1.458 0.395
RESID 104 (L): -5.518 -0.261 0.823 0.166 2.247 0.176
RESID 105 (V): -4.928 0.028 0.193 2.101 0.975 0.239
RESID 106 (Y): 7.487 0.218 1.775 0.188 0.422 1.640
RESID 107 (N): 0.229 -0.459 -0.020 0.008 -0.388 -0.164
RESID 108 (Q): -3.131 -0.308 -0.067 0.735 -0.620 -0.423
RESID 109 (D): -1.326 -0.135 -0.395 -0.038 0.144 -0.466
RESID 110 (K): 1.506 0.274 0.115 1.085 0.680 0.017
RESID 111 (W): 0.371 -0.285 -0.856 -0.781 0.424 0.249
RESID 112 (A): 0.942 -0.370 -0.285 0.156 -4.385 -0.301
RESID 113 (W): -1.132 0.083 0.926 0.767 1.943 0.331
RESID 114 (N): 3.079 0.298 1.037 -0.104 0.329 0.981
RESID 115 (D): -2.633 0.710 -1.466 -2.252 -1.007 0.019
RESID 116 (V): -1.579 0.258 -0.645 -0.044 -0.857 0.238
RESID 117 (P): ----- -0.179 ----- 0.683 0.618 -----
RESID 118 (C): ----- 0.281 -0.378 -2.242 17.662 -----
RESID 119 (N): 1.145 0.254 0.585 -0.573 -1.750 0.090
RESID 120 (F): 2.182 -0.139 -1.328 1.621 -0.906 0.159
RESID 121 (E): -5.485 -0.056 0.263 -0.235 -0.137 -0.972
RESID 122 (A): 0.269 0.084 2.225 0.061 -0.488 -0.584
RESID 123 (S): 0.764 -0.559 -2.223 3.223 -0.922 -0.219
RESID 124 (R): -3.974 0.369 -0.596 0.740 -2.041 -0.269
RESID 125 (I): -2.706 -0.184 0.782 2.249 1.760 -1.105
RESID 126 (C): -3.854 0.510 0.034 -5.926 9.410 -0.603
RESID 127 (K): -0.174 0.200 0.013 1.031 3.110 0.277
RESID 128 (I): 6.487 0.051 -0.418 1.026 1.288 -0.004
RESID 129 (P): ----- 0.514 1.064 -0.156 0.315 -----
RESID 130 (G): 3.435 ----- 0.182 1.256 ----- 0.045
RESID 131 (T): -2.948 0.288 -0.606 -0.895 1.455 -0.263
RESID 132 (T): -1.443 0.298 -0.412 -3.674 1.429 -0.206
RESID 133 (L): 6.598 0.041 -0.646 -0.504 0.844 0.444
RESID 134 (N): 1.172 -0.069 -0.508 -1.367 -1.307 0.649
RESID 135 (A): 1.044 -0.489 1.346 2.173 0.464 -0.106
RESID 136 (E): -0.688 0.159 -1.007 -1.290 0.958 -0.209
RESID 137 (N): 1.893 -0.057 -0.694 -0.084 0.243 0.064
RESID 138 (L): -0.670 0.107 0.136 -1.132 0.857 0.338
RESID 139 (Y): 1.254 0.037 -0.292 -0.759 -0.145 -0.089
RESID 140 (F): 0.016 0.105 1.178 -0.695 0.058 0.485
RESID 141 (Q): 1.963 -0.026 1.276 1.313 -0.188 0.448
DATA CS_STAT_INFO N RMS: 3.433 ppm Count: 122 Average Difference: 0.686 +/- 3.377 ppm
DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 143 Average Difference: -0.050 +/- 0.347 ppm
DATA CS_STAT_INFO C RMS: 1.120 ppm Count: 131 Average Difference: -0.198 +/- 1.107 ppm
DATA CS_STAT_INFO CA RMS: 1.551 ppm Count: 136 Average Difference: 0.107 +/- 1.553 ppm
DATA CS_STAT_INFO CB RMS: 3.031 ppm Count: 130 Average Difference: -0.999 +/- 2.872 ppm
DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 122 Average Difference: -0.017 +/- 0.584 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 2 (V): HA 3.787 3.787 4.383 -0.596
RESID 2 (V): C 172.250 172.250 173.083 -0.833
RESID 2 (V): CA 61.294 61.294 62.388 -1.094
RESID 2 (V): CB 33.708 33.708 34.045 -0.337
RESID 3 (C): N 121.988 121.988 125.370 -3.382
RESID 3 (C): HA 5.205 5.205 4.788 0.417
RESID 3 (C): C 171.993 171.993 172.867 -0.874
RESID 3 (C): CA 52.044 52.044 56.115 -4.071
RESID 3 (C): CB 39.461 39.461 29.051 10.410
RESID 3 (C): H 8.628 8.628 8.462 0.166
RESID 5 (I): HA 3.823 3.823 3.841 -0.018
RESID 5 (I): C 176.622 176.622 176.854 -0.232
RESID 5 (I): CA 63.300 63.300 62.906 0.394
RESID 5 (I): CB 38.044 38.044 38.361 -0.317
RESID 6 (D): N 117.894 117.894 120.306 -2.412
RESID 6 (D): HA 4.344 4.344 4.531 -0.187
RESID 6 (D): H 8.606 8.606 8.579 0.027
RESID 7 (W): N 120.564 120.564 118.124 2.440
RESID 7 (W): HA 4.690 4.690 4.952 -0.262
RESID 7 (W): C 176.415 176.415 176.788 -0.373
RESID 7 (W): CA 58.038 58.038 57.484 0.554
RESID 7 (W): CB 28.771 28.771 30.196 -1.425
RESID 7 (W): H 8.208 8.208 7.671 0.537
RESID 8 (R): N 119.872 119.872 120.216 -0.344
RESID 8 (R): HA 4.686 4.686 4.643 0.043
RESID 8 (R): C 176.146 176.146 174.948 1.198
RESID 8 (R): CA 53.941 53.941 53.804 0.137
RESID 8 (R): CB 31.563 31.563 31.417 0.146
RESID 8 (R): H 9.456 9.456 9.243 0.213
RESID 9 (A): N 127.265 127.265 128.740 -1.475
RESID 9 (A): HA 5.391 5.391 5.339 0.052
RESID 9 (A): C 176.927 176.927 176.492 0.435
RESID 9 (A): CA 52.010 52.010 50.886 1.124
RESID 9 (A): CB 22.663 22.663 20.481 2.182
RESID 9 (A): H 8.819 8.819 8.691 0.128
RESID 10 (F): N 120.450 120.450 126.986 -6.536
RESID 10 (F): HA 4.194 4.194 4.737 -0.543
RESID 10 (F): C 174.606 174.606 175.136 -0.530
RESID 10 (F): CA 58.526 58.526 57.139 1.387
RESID 10 (F): CB 40.861 40.861 41.134 -0.273
RESID 10 (F): H 8.202 8.202 9.101 -0.899
RESID 11 (Q): N 126.391 126.391 125.034 1.357
RESID 11 (Q): HA 3.461 3.461 3.672 -0.211
RESID 11 (Q): C 175.859 175.859 175.670 0.189
RESID 11 (Q): CA 57.252 57.252 57.986 -0.734
RESID 11 (Q): CB 25.962 25.962 26.996 -1.034
RESID 11 (Q): H 8.872 8.872 8.804 0.068
RESID 12 (S): N 113.087 113.087 113.176 -0.089
RESID 12 (S): HA 4.252 4.252 4.604 -0.352
RESID 12 (S): C 173.339 173.339 172.752 0.587
RESID 12 (S): CA 59.795 59.795 58.129 1.666
RESID 12 (S): CB 62.943 62.943 65.780 -2.837
RESID 12 (S): H 8.189 8.189 8.312 -0.123
RESID 13 (N): N 118.336 118.336 119.785 -1.449
RESID 13 (N): HA 5.256 5.256 5.164 0.092
RESID 13 (N): C 174.330 174.330 173.123 1.207
RESID 13 (N): CA 52.342 52.342 52.476 -0.134
RESID 13 (N): CB 43.458 43.458 42.617 0.841
RESID 13 (N): H 8.242 8.242 7.899 0.343
RESID 14 (C): N 118.315 118.315 118.430 -0.115
RESID 14 (C): HA 5.861 5.861 5.526 0.335
RESID 14 (C): C 174.314 174.314 173.719 0.595
RESID 14 (C): CA 53.685 53.685 58.055 -4.370
RESID 14 (C): CB 44.019 44.019 28.709 15.310
RESID 14 (C): H 8.592 8.592 9.053 -0.461
RESID 15 (Y): N 121.588 121.588 121.565 0.023
RESID 15 (Y): HA 5.777 5.777 5.428 0.349
RESID 15 (Y): C 176.333 176.333 174.299 2.034
RESID 15 (Y): CA 57.616 57.616 55.417 2.199
RESID 15 (Y): CB 44.583 44.583 41.169 3.413
RESID 15 (Y): H 9.947 9.947 9.723 0.224
RESID 16 (F): N 121.989 121.989 122.031 -0.042
RESID 16 (F): HA 4.911 4.911 4.760 0.151
RESID 16 (F): C 172.937 172.937 172.633 0.304
RESID 16 (F): CA 53.398 53.398 54.556 -1.158
RESID 16 (F): CB 40.070 40.070 42.519 -2.449
RESID 16 (F): H 8.717 8.717 9.215 -0.498
RESID 17 (P): HA 5.116 5.116 4.898 0.218
RESID 17 (P): C 175.445 175.445 175.054 0.391
RESID 17 (P): CA 61.488 61.488 61.707 -0.219
RESID 17 (P): CB 31.991 31.991 32.474 -0.483
RESID 18 (L): N 126.062 126.062 124.891 1.171
RESID 18 (L): HA 4.681 4.681 4.614 0.067
RESID 18 (L): C 177.391 177.391 176.913 0.478
RESID 18 (L): CA 55.360 55.360 54.471 0.889
RESID 18 (L): CB 45.482 45.482 44.794 0.688
RESID 18 (L): H 9.054 9.054 9.240 -0.186
RESID 19 (T): N 109.256 109.256 112.374 -3.118
RESID 19 (T): HA 4.612 4.612 4.506 0.106
RESID 19 (T): C 175.613 175.613 174.387 1.226
RESID 19 (T): CA 62.236 62.236 61.306 0.930
RESID 19 (T): CB 69.530 69.530 68.439 1.091
RESID 19 (T): H 8.303 8.303 8.641 -0.338
RESID 20 (D): N 121.645 121.645 119.118 2.527
RESID 20 (D): HA 4.457 4.457 4.434 0.023
RESID 20 (D): C 174.684 174.684 175.752 -1.068
RESID 20 (D): CA 53.118 53.118 54.142 -1.024
RESID 20 (D): CB 40.069 40.069 40.798 -0.729
RESID 20 (D): H 8.834 8.834 8.253 0.581
RESID 21 (N): N 118.648 118.648 115.744 2.904
RESID 21 (N): HA 4.646 4.646 4.386 0.260
RESID 21 (N): C 176.542 176.542 173.937 2.605
RESID 21 (N): CA 53.452 53.452 54.453 -1.001
RESID 21 (N): CB 39.453 39.453 38.325 1.128
RESID 21 (N): H 8.113 8.113 8.398 -0.285
RESID 22 (K): N 122.470 122.470 120.466 2.004
RESID 22 (K): HA 4.856 4.856 5.269 -0.413
RESID 22 (K): C 176.711 176.711 177.094 -0.383
RESID 22 (K): CA 55.665 55.665 54.521 1.144
RESID 22 (K): CB 39.539 39.539 36.829 2.710
RESID 22 (K): H 8.794 8.794 8.848 -0.054
RESID 23 (T): N 109.009 109.009 114.099 -5.090
RESID 23 (T): HA 5.647 5.647 4.753 0.894
RESID 23 (T): C 178.411 178.411 175.758 2.653
RESID 23 (T): CA 61.773 61.773 62.311 -0.538
RESID 23 (T): CB 71.820 71.820 69.452 2.368
RESID 23 (T): H 8.250 8.250 9.139 -0.889
RESID 24 (W): N 126.345 126.345 124.865 1.480
RESID 24 (W): HA 3.030 3.030 3.356 -0.326
RESID 24 (W): C 178.204 178.204 177.186 1.018
RESID 24 (W): CA 64.581 64.581 62.462 2.119
RESID 24 (W): CB 30.654 30.654 29.094 1.560
RESID 24 (W): H 8.279 8.279 8.377 -0.098
RESID 25 (A): N 119.965 119.965 120.477 -0.512
RESID 25 (A): HA 3.948 3.948 3.860 0.088
RESID 25 (A): C 182.089 182.089 179.560 2.529
RESID 25 (A): CA 55.890 55.890 55.332 0.558
RESID 25 (A): CB 18.255 18.255 17.987 0.268
RESID 25 (A): H 9.634 9.634 7.981 1.653
RESID 26 (E): N 116.492 116.492 118.248 -1.756
RESID 26 (E): HA 4.063 4.063 4.061 0.002
RESID 26 (E): C 179.756 179.756 179.236 0.520
RESID 26 (E): CA 58.295 58.295 58.676 -0.381
RESID 26 (E): CB 30.483 30.483 29.168 1.315
RESID 26 (E): H 7.392 7.392 7.734 -0.342
RESID 27 (S): N 121.197 121.197 116.154 5.043
RESID 27 (S): HA 3.855 3.855 4.094 -0.239
RESID 27 (S): C 174.299 174.299 176.099 -1.800
RESID 27 (S): CA 63.344 63.344 62.377 0.967
RESID 27 (S): CB 62.329 62.329 62.755 -0.426
RESID 27 (S): H 8.596 8.596 8.516 0.080
RESID 28 (E): N 124.173 124.173 121.931 2.242
RESID 28 (E): HA 4.268 4.268 3.825 0.443
RESID 28 (E): C 178.856 178.856 178.548 0.308
RESID 28 (E): CA 58.199 58.199 58.840 -0.641
RESID 28 (E): CB 26.900 26.900 29.191 -2.291
RESID 28 (E): H 8.133 8.133 7.875 0.258
RESID 29 (R): N 120.498 120.498 117.948 2.550
RESID 29 (R): HA 4.043 4.043 4.045 -0.002
RESID 29 (R): C 179.339 179.339 178.546 0.793
RESID 29 (R): CA 59.691 59.691 59.308 0.383
RESID 29 (R): CB 30.235 30.235 30.286 -0.051
RESID 29 (R): H 7.962 7.962 8.030 -0.068
RESID 30 (N): N 119.000 119.000 116.773 2.227
RESID 30 (N): HA 4.447 4.447 4.663 -0.216
RESID 30 (N): C 178.153 178.153 176.254 1.899
RESID 30 (N): CA 57.650 57.650 54.526 3.124
RESID 30 (N): CB 40.436 40.436 39.450 0.987
RESID 30 (N): H 7.960 7.960 7.799 0.161
RESID 31 (C): N 116.301 116.301 117.671 -1.370
RESID 31 (C): HA 4.481 4.481 4.555 -0.074
RESID 31 (C): C 178.072 178.072 175.511 2.561
RESID 31 (C): CA 56.410 56.410 60.715 -4.305
RESID 31 (C): CB 34.709 34.709 28.592 6.117
RESID 31 (C): H 8.477 8.477 7.754 0.723
RESID 32 (S): N 119.834 119.834 114.792 5.042
RESID 32 (S): HA 4.700 4.700 3.948 0.752
RESID 32 (S): C 179.062 179.062 176.473 2.589
RESID 32 (S): CA 61.663 61.663 60.822 0.841
RESID 32 (S): CB 62.655 62.655 61.607 1.048
RESID 32 (S): H 9.206 9.206 8.876 0.330
RESID 33 (G): N 111.632 111.632 110.364 1.268
RESID 33 (G): C 174.861 174.861 174.882 -0.021
RESID 33 (G): CA 46.667 46.667 47.375 -0.708
RESID 33 (G): H 8.053 8.053 8.331 -0.278
RESID 34 (M): N 116.998 116.998 118.317 -1.319
RESID 34 (M): HA 4.596 4.596 4.517 0.079
RESID 34 (M): C 175.356 175.356 176.225 -0.869
RESID 34 (M): CA 54.887 54.887 54.921 -0.034
RESID 34 (M): CB 33.959 33.959 32.297 1.662
RESID 34 (M): H 7.441 7.441 7.766 -0.325
RESID 35 (G): N 106.474 106.474 107.561 -1.087
RESID 35 (G): C 173.112 173.112 173.270 -0.158
RESID 35 (G): CA 45.401 45.401 45.500 -0.099
RESID 35 (G): H 7.807 7.807 7.825 -0.018
RESID 36 (A): N 121.833 121.833 122.126 -0.293
RESID 36 (A): HA 4.702 4.702 4.311 0.391
RESID 36 (A): C 174.285 174.285 175.635 -1.350
RESID 36 (A): CA 49.721 49.721 50.879 -1.158
RESID 36 (A): CB 24.662 24.662 21.197 3.465
RESID 36 (A): H 7.693 7.693 7.447 0.246
RESID 37 (H): N 111.683 111.683 116.694 -5.011
RESID 37 (H): HA 5.131 5.131 5.000 0.131
RESID 37 (H): C 175.351 175.351 174.927 0.424
RESID 37 (H): CA 54.573 54.573 54.925 -0.352
RESID 37 (H): CB 34.971 34.971 34.210 0.761
RESID 37 (H): H 8.078 8.078 8.813 -0.735
RESID 38 (L): N 123.260 123.260 121.104 2.156
RESID 38 (L): HA 4.773 4.773 4.752 0.021
RESID 38 (L): C 179.180 179.180 178.296 0.884
RESID 38 (L): CA 56.366 56.366 55.582 0.784
RESID 38 (L): CB 43.656 43.656 42.990 0.666
RESID 38 (L): H 9.964 9.964 8.815 1.149
RESID 39 (M): N 119.511 119.511 122.813 -3.302
RESID 39 (M): HA 3.855 3.855 4.365 -0.510
RESID 39 (M): C 174.874 174.874 175.248 -0.374
RESID 39 (M): CA 58.789 58.789 55.590 3.199
RESID 39 (M): CB 34.405 34.405 32.139 2.266
RESID 39 (M): H 8.409 8.409 8.556 -0.147
RESID 40 (T): N 123.771 123.771 120.527 3.244
RESID 40 (T): HA 4.013 4.013 3.919 0.094
RESID 40 (T): C 172.936 172.936 173.497 -0.561
RESID 40 (T): CA 59.869 59.869 59.306 0.563
RESID 40 (T): CB 70.587 70.587 68.823 1.764
RESID 40 (T): H 6.822 6.822 8.338 -1.516
RESID 41 (I): HA 4.249 4.249 4.208 0.041
RESID 41 (I): C 174.349 174.349 175.894 -1.545
RESID 41 (I): CA 59.757 59.757 61.859 -2.102
RESID 41 (I): CB 38.571 38.571 37.781 0.790
RESID 42 (S): N 122.113 122.113 121.478 0.635
RESID 42 (S): HA 4.647 4.647 4.616 0.031
RESID 42 (S): C 174.502 174.502 174.492 0.010
RESID 42 (S): CA 59.768 59.768 58.718 1.050
RESID 42 (S): CB 64.720 64.720 65.328 -0.608
RESID 42 (S): H 9.230 9.230 9.861 -0.631
RESID 43 (T): N 108.516 108.516 114.294 -5.778
RESID 43 (T): HA 4.807 4.807 4.789 0.018
RESID 43 (T): C 173.812 173.812 174.868 -1.056
RESID 43 (T): CA 59.249 59.249 60.711 -1.462
RESID 43 (T): CB 73.128 73.128 72.753 0.375
RESID 43 (T): H 7.559 7.559 7.747 -0.188
RESID 44 (E): N 123.057 123.057 123.806 -0.749
RESID 44 (E): HA 3.449 3.449 4.145 -0.696
RESID 44 (E): C 178.262 178.262 178.522 -0.260
RESID 44 (E): CA 59.329 59.329 60.437 -1.108
RESID 44 (E): CB 29.442 29.442 29.505 -0.063
RESID 44 (E): H 9.377 9.377 9.112 0.265
RESID 45 (A): N 119.910 119.910 121.917 -2.007
RESID 45 (A): HA 4.050 4.050 4.257 -0.207
RESID 45 (A): C 180.096 180.096 179.249 0.847
RESID 45 (A): CA 55.180 55.180 54.923 0.257
RESID 45 (A): CB 18.267 18.267 18.222 0.045
RESID 45 (A): H 8.328 8.328 8.325 0.003
RESID 46 (E): N 118.861 118.861 119.290 -0.429
RESID 46 (E): HA 3.612 3.612 3.464 0.148
RESID 46 (E): C 177.452 177.452 178.331 -0.879
RESID 46 (E): CA 59.284 59.284 59.495 -0.211
RESID 46 (E): CB 30.513 30.513 29.394 1.119
RESID 46 (E): H 7.852 7.852 7.736 0.116
RESID 47 (Q): N 119.473 119.473 118.671 0.802
RESID 47 (Q): HA 3.687 3.687 3.878 -0.191
RESID 47 (Q): C 176.429 176.429 178.183 -1.754
RESID 47 (Q): CA 59.908 59.908 58.969 0.939
RESID 47 (Q): CB 29.976 29.976 28.345 1.631
RESID 47 (Q): H 7.054 7.054 7.745 -0.691
RESID 48 (N): N 115.182 115.182 117.345 -2.163
RESID 48 (N): HA 4.213 4.213 4.260 -0.047
RESID 48 (N): C 176.986 176.986 177.030 -0.044
RESID 48 (N): CA 55.029 55.029 55.800 -0.771
RESID 48 (N): CB 37.558 37.558 38.433 -0.875
RESID 48 (N): H 8.416 8.416 7.609 0.807
RESID 49 (F): N 118.413 118.413 117.823 0.590
RESID 49 (F): HA 3.979 3.979 4.162 -0.183
RESID 49 (F): C 177.254 177.254 177.280 -0.026
RESID 49 (F): CA 60.162 60.162 60.852 -0.690
RESID 49 (F): CB 38.083 38.083 39.087 -1.004
RESID 49 (F): H 7.473 7.473 7.614 -0.141
RESID 50 (I): N 117.601 117.601 122.251 -4.650
RESID 50 (I): HA 3.541 3.541 3.929 -0.388
RESID 50 (I): C 176.891 176.891 177.142 -0.251
RESID 50 (I): CA 59.652 59.652 62.777 -3.125
RESID 50 (I): CB 39.209 39.209 38.070 1.139
RESID 50 (I): H 7.020 7.020 7.805 -0.785
RESID 51 (I): N 114.824 114.824 115.701 -0.877
RESID 51 (I): HA 2.893 2.893 3.074 -0.181
RESID 51 (I): C 177.092 177.092 176.294 0.798
RESID 51 (I): CA 64.204 64.204 62.745 1.459
RESID 51 (I): CB 36.920 36.920 36.219 0.701
RESID 51 (I): H 7.216 7.216 7.503 -0.287
RESID 52 (Q): N 116.767 116.767 117.584 -0.817
RESID 52 (Q): HA 3.770 3.770 3.911 -0.141
RESID 52 (Q): C 176.442 176.442 176.582 -0.140
RESID 52 (Q): CA 57.270 57.270 57.210 0.060
RESID 52 (Q): CB 29.020 29.020 28.905 0.115
RESID 52 (Q): H 6.416 6.416 7.048 -0.632
RESID 53 (F): N 115.400 115.400 116.318 -0.918
RESID 53 (F): HA 4.577 4.577 4.409 0.168
RESID 53 (F): C 174.993 174.993 175.715 -0.722
RESID 53 (F): CA 56.895 56.895 58.532 -1.637
RESID 53 (F): CB 39.533 39.533 40.092 -0.559
RESID 53 (F): H 7.216 7.216 7.217 -0.001
RESID 54 (L): N 118.096 118.096 119.922 -1.826
RESID 54 (L): HA 4.091 4.091 3.887 0.204
RESID 54 (L): C 175.467 175.467 176.145 -0.678
RESID 54 (L): CA 53.571 53.571 53.811 -0.240
RESID 54 (L): CB 41.707 41.707 41.551 0.156
RESID 54 (L): H 6.668 6.668 7.162 -0.494
RESID 55 (D): N 123.723 123.723 123.409 0.314
RESID 55 (D): HA 4.815 4.815 4.659 0.156
RESID 55 (D): C 177.896 177.896 177.064 0.832
RESID 55 (D): CA 53.098 53.098 54.373 -1.275
RESID 55 (D): CB 42.662 42.662 42.612 0.050
RESID 55 (D): H 8.687 8.687 8.299 0.388
RESID 56 (R): N 124.370 124.370 126.474 -2.104
RESID 56 (R): HA 4.310 4.310 4.167 0.143
RESID 56 (R): C 178.201 178.201 175.731 2.470
RESID 56 (R): CA 58.958 58.958 57.214 1.744
RESID 56 (R): CB 30.578 30.578 28.022 2.556
RESID 56 (R): H 8.758 8.758 8.886 -0.128
RESID 57 (R): N 120.411 120.411 117.385 3.026
RESID 57 (R): HA 4.294 4.294 4.390 -0.096
RESID 57 (R): C 177.064 177.064 174.752 2.312
RESID 57 (R): CA 57.532 57.532 56.407 1.125
RESID 57 (R): CB 30.692 30.692 32.261 -1.569
RESID 57 (R): H 9.150 9.150 8.642 0.508
RESID 58 (L): N 119.445 119.445 122.602 -3.157
RESID 58 (L): HA 4.704 4.704 4.519 0.185
RESID 58 (L): C 176.450 176.450 176.097 0.353
RESID 58 (L): CA 54.279 54.279 53.799 0.480
RESID 58 (L): CB 43.258 43.258 42.709 0.549
RESID 58 (L): H 8.328 8.328 7.663 0.665
RESID 59 (S): N 116.536 116.536 115.976 0.560
RESID 59 (S): HA 5.505 5.505 5.057 0.448
RESID 59 (S): C 173.263 173.263 173.211 0.052
RESID 59 (S): CA 57.199 57.199 57.081 0.118
RESID 59 (S): CB 65.064 65.064 64.029 1.035
RESID 59 (S): H 8.470 8.470 8.558 -0.088
RESID 60 (Y): N 120.274 120.274 123.940 -3.666
RESID 60 (Y): HA 4.277 4.277 4.774 -0.496
RESID 60 (Y): C 175.560 175.560 175.605 -0.045
RESID 60 (Y): CA 56.472 56.472 56.810 -0.338
RESID 60 (Y): CB 41.507 41.507 39.370 2.136
RESID 60 (Y): H 8.897 8.897 9.292 -0.395
RESID 61 (F): N 123.635 123.635 122.814 0.821
RESID 61 (F): HA 5.288 5.288 4.571 0.717
RESID 61 (F): C 175.433 175.433 175.549 -0.116
RESID 61 (F): CA 61.075 61.075 61.092 -0.017
RESID 61 (F): CB 40.869 40.869 39.215 1.654
RESID 61 (F): H 9.521 9.521 9.301 0.220
RESID 62 (L): N 114.382 114.382 122.327 -7.945
RESID 62 (L): HA 5.073 5.073 4.813 0.260
RESID 62 (L): C 179.521 179.521 177.605 1.916
RESID 62 (L): CA 51.783 51.783 53.795 -2.012
RESID 62 (L): CB 46.276 46.276 44.024 2.252
RESID 62 (L): H 8.394 8.394 8.565 -0.171
RESID 63 (G): N 106.675 106.675 108.598 -1.923
RESID 63 (G): C 172.404 172.404 173.385 -0.981
RESID 63 (G): CA 48.393 48.393 45.471 2.922
RESID 63 (G): H 9.253 9.253 9.293 -0.040
RESID 64 (L): N 124.754 124.754 122.458 2.296
RESID 64 (L): HA 4.584 4.584 4.434 0.150
RESID 64 (L): CA 54.302 54.302 54.209 0.093
RESID 64 (L): CB 43.272 43.272 42.407 0.864
RESID 64 (L): H 6.840 6.840 7.964 -1.124
RESID 65 (R): N 124.476 124.476 127.034 -2.558
RESID 65 (R): HA 5.160 5.160 4.103 1.057
RESID 65 (R): C 174.245 174.245 174.191 0.054
RESID 65 (R): CA 54.904 54.904 55.008 -0.104
RESID 65 (R): CB 34.531 34.531 32.481 2.050
RESID 65 (R): H 8.218 8.218 8.996 -0.778
RESID 66 (D): N 126.754 126.754 125.241 1.513
RESID 66 (D): HA 4.429 4.429 4.650 -0.221
RESID 66 (D): C 176.516 176.516 173.899 2.617
RESID 66 (D): CA 51.854 51.854 53.444 -1.590
RESID 66 (D): CB 39.768 39.768 42.515 -2.747
RESID 66 (D): H 8.756 8.756 8.340 0.416
RESID 67 (E): N 123.390 123.390 125.449 -2.059
RESID 67 (E): HA 3.776 3.776 4.353 -0.577
RESID 67 (E): C 175.648 175.648 176.155 -0.507
RESID 67 (E): CA 58.848 58.848 55.281 3.567
RESID 67 (E): CB 30.316 30.316 30.369 -0.053
RESID 67 (E): H 8.488 8.488 8.456 0.032
RESID 68 (N): N 114.882 114.882 121.552 -6.670
RESID 68 (N): HA 4.664 4.664 4.319 0.345
RESID 68 (N): C 174.482 174.482 173.870 0.612
RESID 68 (N): CA 52.914 52.914 53.890 -0.976
RESID 68 (N): CB 39.412 39.412 38.375 1.037
RESID 68 (N): H 8.336 8.336 8.849 -0.513
RESID 69 (A): N 118.915 118.915 117.355 1.560
RESID 69 (A): HA 3.874 3.874 4.194 -0.320
RESID 69 (A): C 177.082 177.082 176.668 0.414
RESID 69 (A): CA 53.632 53.632 53.157 0.475
RESID 69 (A): CB 17.171 17.171 17.524 -0.353
RESID 69 (A): H 7.444 7.444 7.956 -0.512
RESID 70 (K): N 117.439 117.439 124.425 -6.986
RESID 70 (K): HA 4.318 4.318 4.337 -0.019
RESID 70 (K): C 177.726 177.726 177.671 0.055
RESID 70 (K): CA 55.423 55.423 56.045 -0.622
RESID 70 (K): CB 32.736 32.736 33.696 -0.960
RESID 70 (K): H 7.925 7.925 9.153 -1.228
RESID 71 (G): C 175.127 175.127 173.609 1.518
RESID 71 (G): CA 45.674 45.674 45.003 0.671
RESID 72 (Q): N 124.084 124.084 119.091 4.993
RESID 72 (Q): HA 4.391 4.391 4.211 0.180
RESID 72 (Q): C 174.283 174.283 175.342 -1.059
RESID 72 (Q): CA 53.157 53.157 52.989 0.168
RESID 72 (Q): CB 27.633 27.633 27.933 -0.300
RESID 72 (Q): H 7.749 7.749 7.540 0.209
RESID 73 (W): N 121.803 121.803 127.207 -5.404
RESID 73 (W): HA 3.905 3.905 4.309 -0.404
RESID 73 (W): C 175.776 175.776 175.839 -0.063
RESID 73 (W): CA 56.821 56.821 57.468 -0.647
RESID 73 (W): CB 28.876 28.876 28.893 -0.017
RESID 73 (W): H 6.599 6.599 8.066 -1.467
RESID 74 (R): N 119.549 119.549 120.325 -0.776
RESID 74 (R): HA 4.706 4.706 4.777 -0.071
RESID 74 (R): C 176.980 176.980 175.265 1.715
RESID 74 (R): CA 54.333 54.333 54.893 -0.560
RESID 74 (R): CB 34.623 34.623 33.925 0.698
RESID 74 (R): H 8.443 8.443 7.801 0.642
RESID 75 (W): N 125.690 125.690 122.907 2.783
RESID 75 (W): HA 5.427 5.427 5.322 0.105
RESID 75 (W): C 180.474 180.474 178.307 2.167
RESID 75 (W): CA 55.766 55.766 58.080 -2.314
RESID 75 (W): CB 31.030 31.030 29.971 1.058
RESID 75 (W): H 9.052 9.052 8.406 0.646
RESID 76 (V): HA 4.278 4.278 3.942 0.336
RESID 76 (V): C 175.431 175.431 176.039 -0.608
RESID 76 (V): CA 64.564 64.564 65.015 -0.451
RESID 76 (V): CB 32.369 32.369 32.410 -0.041
RESID 77 (D): N 119.941 119.941 117.958 1.983
RESID 77 (D): HA 3.978 3.978 4.572 -0.594
RESID 77 (D): C 176.293 176.293 175.563 0.730
RESID 77 (D): CA 52.759 52.759 53.269 -0.510
RESID 77 (D): CB 40.410 40.410 42.377 -1.967
RESID 77 (D): H 8.004 8.004 7.981 0.023
RESID 78 (Q): N 109.962 109.962 119.953 -9.991
RESID 78 (Q): HA 4.125 4.125 4.389 -0.264
RESID 78 (Q): C 176.387 176.387 175.013 1.374
RESID 78 (Q): CA 57.792 57.792 56.760 1.032
RESID 78 (Q): CB 26.101 26.101 27.216 -1.115
RESID 78 (Q): H 8.124 8.124 8.698 -0.574
RESID 79 (T): N 121.656 121.656 120.349 1.307
RESID 79 (T): HA 4.250 4.250 4.844 -0.594
RESID 79 (T): C 172.901 172.901 172.155 0.746
RESID 79 (T): CA 63.165 63.165 59.353 3.812
RESID 79 (T): CB 69.427 69.427 69.865 -0.438
RESID 79 (T): H 8.172 8.172 8.154 0.018
RESID 80 (P): HA 4.522 4.522 4.719 -0.197
RESID 80 (P): C 176.940 176.940 176.379 0.561
RESID 80 (P): CA 63.688 63.688 62.913 0.775
RESID 80 (P): CB 32.187 32.187 32.454 -0.267
RESID 81 (F): N 125.403 125.403 122.499 2.904
RESID 81 (F): HA 4.909 4.909 4.777 0.132
RESID 81 (F): C 174.853 174.853 174.826 0.027
RESID 81 (F): CA 58.353 58.353 58.965 -0.612
RESID 81 (F): CB 40.019 40.019 40.329 -0.310
RESID 81 (F): H 9.015 9.015 8.796 0.219
RESID 82 (N): N 129.264 129.264 126.784 2.480
RESID 82 (N): HA 5.055 5.055 4.959 0.096
RESID 82 (N): C 173.643 173.643 173.525 0.118
RESID 82 (N): CA 48.803 48.803 51.061 -2.258
RESID 82 (N): CB 39.495 39.495 39.074 0.421
RESID 82 (N): H 8.985 8.985 8.347 0.638
RESID 83 (P): HA 4.003 4.003 4.256 -0.253
RESID 83 (P): C 177.123 177.123 177.827 -0.704
RESID 83 (P): CA 63.785 63.785 64.954 -1.169
RESID 83 (P): CB 32.514 32.514 32.064 0.450
RESID 84 (R): N 114.801 114.801 117.673 -2.872
RESID 84 (R): HA 4.323 4.323 4.149 0.174
RESID 84 (R): C 176.890 176.890 176.142 0.748
RESID 84 (R): CA 56.003 56.003 57.307 -1.304
RESID 84 (R): CB 30.158 30.158 29.869 0.290
RESID 84 (R): H 7.697 7.697 8.526 -0.829
RESID 85 (R): N 123.958 123.958 117.509 6.449
RESID 85 (R): HA 4.305 4.305 3.989 0.316
RESID 85 (R): C 173.017 173.017 173.754 -0.737
RESID 85 (R): CA 53.809 53.809 54.554 -0.745
RESID 85 (R): CB 30.040 30.040 30.305 -0.265
RESID 85 (R): H 7.596 7.596 7.132 0.464
RESID 86 (V): N 110.039 110.039 120.017 -9.978
RESID 86 (V): HA 3.799 3.799 2.849 0.950
RESID 86 (V): CA 58.266 58.266 60.459 -2.193
RESID 86 (V): CB 34.226 34.226 32.649 1.577
RESID 86 (V): H 6.570 6.570 6.785 -0.215
RESID 87 (F): HA 4.322 4.322 4.377 -0.055
RESID 87 (F): C 173.471 173.471 174.282 -0.811
RESID 87 (F): CA 55.377 55.377 55.032 0.345
RESID 87 (F): CB 37.384 37.384 37.146 0.238
RESID 88 (W): N 118.538 118.538 121.896 -3.358
RESID 88 (W): HA 4.802 4.802 4.602 0.200
RESID 88 (W): C 179.297 179.297 176.971 2.326
RESID 88 (W): CA 57.237 57.237 57.263 -0.026
RESID 88 (W): CB 31.550 31.550 30.602 0.948
RESID 88 (W): H 6.633 6.633 7.544 -0.911
RESID 89 (H): N 122.693 122.693 118.757 3.936
RESID 89 (H): HA 4.371 4.371 4.646 -0.275
RESID 89 (H): C 175.621 175.621 175.749 -0.128
RESID 89 (H): CA 58.121 58.121 56.708 1.413
RESID 89 (H): CB 32.712 32.712 31.433 1.279
RESID 89 (H): H 9.473 9.473 8.961 0.512
RESID 90 (K): N 120.826 120.826 117.653 3.173
RESID 90 (K): HA 4.111 4.111 4.504 -0.393
RESID 90 (K): C 177.228 177.228 176.681 0.547
RESID 90 (K): CA 58.242 58.242 57.342 0.900
RESID 90 (K): CB 32.482 32.482 34.169 -1.687
RESID 90 (K): H 8.741 8.741 9.178 -0.437
RESID 91 (N): N 117.166 117.166 117.053 0.113
RESID 91 (N): HA 4.316 4.316 4.763 -0.447
RESID 91 (N): C 173.391 173.391 173.878 -0.487
RESID 91 (N): CA 55.335 55.335 53.486 1.849
RESID 91 (N): CB 37.385 37.385 39.462 -2.077
RESID 91 (N): H 8.906 8.906 8.396 0.510
RESID 92 (E): N 116.991 116.991 120.011 -3.020
RESID 92 (E): HA 4.287 4.287 4.765 -0.478
RESID 92 (E): C 173.188 173.188 174.144 -0.956
RESID 92 (E): CA 53.271 53.271 53.084 0.187
RESID 92 (E): CB 30.454 30.454 30.471 -0.017
RESID 92 (E): H 7.738 7.738 8.137 -0.399
RESID 95 (N): HA 4.644 4.644 4.776 -0.132
RESID 95 (N): C 175.699 175.699 174.532 1.167
RESID 95 (N): CA 53.459 53.459 53.468 -0.009
RESID 95 (N): CB 38.725 38.725 39.180 -0.455
RESID 96 (S): N 116.489 116.489 114.227 2.262
RESID 96 (S): HA 4.405 4.405 4.573 -0.168
RESID 96 (S): C 174.831 174.831 172.811 2.020
RESID 96 (S): CA 58.753 58.753 58.002 0.751
RESID 96 (S): CB 64.216 64.216 64.013 0.203
RESID 96 (S): H 8.118 8.118 7.620 0.498
RESID 97 (Q): N 121.023 121.023 123.046 -2.023
RESID 97 (Q): HA 4.252 4.252 4.555 -0.303
RESID 97 (Q): C 176.063 176.063 175.111 0.952
RESID 97 (Q): CA 55.957 55.957 55.126 0.831
RESID 97 (Q): CB 29.528 29.528 28.662 0.866
RESID 97 (Q): H 8.371 8.371 8.617 -0.246
RESID 98 (G): N 110.498 110.498 109.354 1.144
RESID 98 (G): C 172.460 172.460 173.365 -0.905
RESID 98 (G): CA 44.936 44.936 45.598 -0.662
RESID 98 (G): H 8.080 8.080 7.928 0.152
RESID 99 (E): N 119.919 119.919 121.018 -1.099
RESID 99 (E): HA 4.271 4.271 3.924 0.347
RESID 99 (E): C 176.605 176.605 175.014 1.591
RESID 99 (E): CA 56.508 56.508 56.542 -0.034
RESID 99 (E): CB 29.469 29.469 28.226 1.243
RESID 99 (E): H 8.004 8.004 8.780 -0.776
RESID 100 (N): HA 5.280 5.280 5.264 0.016
RESID 100 (N): CA 53.381 53.381 52.511 0.870
RESID 100 (N): CB 41.917 41.917 39.951 1.966
RESID 101 (C): N 121.118 121.118 123.285 -2.167
RESID 101 (C): HA 5.490 5.490 5.045 0.445
RESID 101 (C): CA 59.338 59.338 55.660 3.678
RESID 101 (C): CB 43.778 43.778 29.443 14.335
RESID 101 (C): H 9.707 9.707 8.705 1.002
RESID 102 (V): HA 5.186 5.186 5.218 -0.032
RESID 102 (V): C 175.530 175.530 175.676 -0.146
RESID 102 (V): CA 63.033 63.033 60.783 2.249
RESID 102 (V): CB 35.154 35.154 32.835 2.319
RESID 103 (V): N 115.890 115.890 117.430 -1.540
RESID 103 (V): HA 5.348 5.348 4.935 0.413
RESID 103 (V): C 175.136 175.136 174.779 0.357
RESID 103 (V): CA 57.737 57.737 58.839 -1.102
RESID 103 (V): CB 35.134 35.134 35.054 0.080
RESID 103 (V): H 8.698 8.698 8.590 0.108
RESID 104 (L): N 124.477 124.477 124.942 -0.465
RESID 104 (L): HA 4.976 4.976 5.069 -0.093
RESID 104 (L): C 176.248 176.248 176.136 0.112
RESID 104 (L): CA 54.993 54.993 54.902 0.091
RESID 104 (L): CB 44.842 44.842 41.612 3.230
RESID 104 (L): H 9.453 9.453 9.183 0.270
RESID 105 (V): N 123.109 123.109 124.521 -1.412
RESID 105 (V): HA 5.015 5.015 4.737 0.278
RESID 105 (V): C 173.635 173.635 173.646 -0.011
RESID 105 (V): CA 61.233 61.233 58.984 2.249
RESID 105 (V): CB 36.634 36.634 36.225 0.409
RESID 105 (V): H 9.477 9.477 8.840 0.637
RESID 106 (Y): N 136.491 136.491 128.366 8.125
RESID 106 (Y): HA 4.465 4.465 4.060 0.405
RESID 106 (Y): C 175.009 175.009 173.930 1.079
RESID 106 (Y): CA 57.049 57.049 57.544 -0.495
RESID 106 (Y): CB 37.951 37.951 37.780 0.171
RESID 106 (Y): H 9.509 9.509 8.543 0.966
RESID 107 (N): N 124.433 124.433 125.390 -0.957
RESID 107 (N): HA 4.550 4.550 4.684 -0.134
RESID 107 (N): C 173.919 173.919 173.884 0.035
RESID 107 (N): CA 52.609 52.609 52.617 -0.008
RESID 107 (N): CB 41.010 41.010 41.344 -0.334
RESID 107 (N): H 8.329 8.329 8.403 -0.074
RESID 108 (Q): N 119.681 119.681 120.318 -0.637
RESID 108 (Q): HA 3.654 3.654 3.826 -0.172
RESID 108 (Q): C 175.060 175.060 174.706 0.354
RESID 108 (Q): CA 57.606 57.606 56.890 0.716
RESID 108 (Q): CB 26.264 26.264 27.438 -1.174
RESID 108 (Q): H 8.558 8.558 8.642 -0.084
RESID 109 (D): N 109.712 109.712 112.457 -2.745
RESID 109 (D): HA 3.977 3.977 3.981 -0.004
RESID 109 (D): C 174.354 174.354 174.877 -0.523
RESID 109 (D): CA 55.199 55.199 55.516 -0.317
RESID 109 (D): CB 40.026 40.026 40.900 -0.874
RESID 109 (D): H 8.199 8.199 7.955 0.244
RESID 110 (K): N 115.590 115.590 117.653 -2.063
RESID 110 (K): HA 4.552 4.552 4.672 -0.120
RESID 110 (K): C 174.674 174.674 175.634 -0.960
RESID 110 (K): CA 55.469 55.469 55.166 0.303
RESID 110 (K): CB 35.589 35.589 33.994 1.595
RESID 110 (K): H 7.081 7.081 7.306 -0.225
RESID 111 (W): N 122.248 122.248 124.304 -2.056
RESID 111 (W): HA 5.073 5.073 5.204 -0.131
RESID 111 (W): C 175.920 175.920 176.511 -0.591
RESID 111 (W): CA 57.189 57.189 57.653 -0.464
RESID 111 (W): CB 30.869 30.869 30.491 0.378
RESID 111 (W): H 8.650 8.650 8.667 -0.017
RESID 112 (A): N 124.184 124.184 123.756 0.428
RESID 112 (A): HA 4.168 4.168 4.659 -0.491
RESID 112 (A): C 174.995 174.995 175.289 -0.294
RESID 112 (A): CA 52.315 52.315 51.397 0.918
RESID 112 (A): CB 16.882 16.882 21.931 -5.049
RESID 112 (A): H 8.790 8.790 8.936 -0.146
RESID 113 (W): N 118.725 118.725 119.727 -1.002
RESID 113 (W): HA 6.156 6.156 5.370 0.786
RESID 113 (W): C 177.471 177.471 176.782 0.689
RESID 113 (W): CA 54.615 54.615 54.633 -0.018
RESID 113 (W): CB 32.374 32.374 28.960 3.414
RESID 113 (W): H 8.969 8.969 8.826 0.143
RESID 114 (N): N 120.479 120.479 121.266 -0.787
RESID 114 (N): HA 5.490 5.490 5.339 0.151
RESID 114 (N): C 174.708 174.708 174.561 0.147
RESID 114 (N): CA 51.758 51.758 51.941 -0.183
RESID 114 (N): CB 42.018 42.018 42.083 -0.065
RESID 114 (N): H 9.518 9.518 9.119 0.399
RESID 115 (D): N 118.209 118.209 126.979 -8.770
RESID 115 (D): HA 5.871 5.871 4.769 1.102
RESID 115 (D): C 174.291 174.291 174.502 -0.211
RESID 115 (D): CA 52.187 52.187 55.947 -3.760
RESID 115 (D): CB 40.504 40.504 41.221 -0.717
RESID 115 (D): H 8.563 8.563 8.961 -0.398
RESID 116 (V): N 118.669 118.669 122.628 -3.959
RESID 116 (V): HA 4.895 4.895 4.509 0.386
RESID 116 (V): C 172.334 172.334 173.324 -0.990
RESID 116 (V): CA 58.281 58.281 58.236 0.045
RESID 116 (V): CB 34.333 34.333 36.302 -1.969
RESID 116 (V): H 9.369 9.369 8.364 1.005
RESID 117 (P): HA 4.934 4.934 4.947 -0.013
RESID 117 (P): CA 63.076 63.076 62.942 0.134
RESID 117 (P): CB 32.359 32.359 31.674 0.685
RESID 118 (C): HA 4.450 4.450 4.511 -0.061
RESID 118 (C): C 175.583 175.583 175.944 -0.361
RESID 118 (C): CA 58.904 58.904 60.956 -2.053
RESID 118 (C): CB 43.841 43.841 26.423 17.418
RESID 119 (N): N 117.251 117.251 116.401 0.850
RESID 119 (N): HA 4.913 4.913 4.852 0.061
RESID 119 (N): C 174.849 174.849 174.018 0.831
RESID 119 (N): CA 53.142 53.142 53.351 -0.209
RESID 119 (N): CB 37.076 37.076 38.924 -1.848
RESID 119 (N): H 8.411 8.411 8.541 -0.130
RESID 120 (F): N 123.415 123.415 122.302 1.113
RESID 120 (F): HA 4.546 4.546 4.707 -0.161
RESID 120 (F): C 173.156 173.156 174.582 -1.426
RESID 120 (F): CA 58.360 58.360 56.459 1.901
RESID 120 (F): CB 40.449 40.449 40.959 -0.510
RESID 120 (F): H 8.097 8.097 8.134 -0.037
RESID 121 (E): N 119.143 119.143 127.039 -7.896
RESID 121 (E): HA 4.553 4.553 4.432 0.121
RESID 121 (E): C 174.732 174.732 175.033 -0.301
RESID 121 (E): CA 54.588 54.588 56.868 -2.280
RESID 121 (E): CB 30.420 30.420 29.267 1.153
RESID 121 (E): H 7.012 7.012 8.491 -1.479
RESID 122 (A): N 125.793 125.793 127.993 -2.200
RESID 122 (A): HA 4.471 4.471 4.527 -0.056
RESID 122 (A): C 177.616 177.616 176.161 1.455
RESID 122 (A): CA 51.243 51.243 50.989 0.254
RESID 122 (A): CB 20.602 20.602 22.585 -1.983
RESID 122 (A): H 8.441 8.441 9.020 -0.579
RESID 123 (S): N 115.420 115.420 114.900 0.520
RESID 123 (S): HA 4.522 4.522 4.648 -0.126
RESID 123 (S): C 172.514 172.514 174.569 -2.055
RESID 123 (S): CA 60.661 60.661 58.127 2.534
RESID 123 (S): CB 62.943 62.943 63.697 -0.754
RESID 123 (S): H 7.716 7.716 8.109 -0.393
RESID 124 (R): N 112.529 112.529 116.869 -4.340
RESID 124 (R): HA 5.490 5.490 5.146 0.344
RESID 124 (R): C 173.779 173.779 174.357 -0.578
RESID 124 (R): CA 55.939 55.939 55.419 0.520
RESID 124 (R): CB 31.925 31.925 33.944 -2.019
RESID 124 (R): H 8.840 8.840 9.031 -0.191
RESID 125 (I): N 116.525 116.525 120.854 -4.329
RESID 125 (I): HA 4.718 4.718 4.740 -0.022
RESID 125 (I): C 175.656 175.656 174.642 1.014
RESID 125 (I): CA 60.836 60.836 59.661 1.175
RESID 125 (I): CB 41.558 41.558 40.685 0.873
RESID 125 (I): H 6.989 6.989 8.247 -1.258
RESID 126 (C): N 123.910 123.910 128.291 -4.381
RESID 126 (C): HA 5.570 5.570 5.004 0.566
RESID 126 (C): C 173.662 173.662 173.190 0.472
RESID 126 (C): CA 51.840 51.840 57.392 -5.552
RESID 126 (C): CB 39.141 39.141 28.703 10.438
RESID 126 (C): H 8.288 8.288 9.141 -0.853
RESID 127 (K): N 124.170 124.170 129.903 -5.733
RESID 127 (K): HA 5.619 5.619 5.522 0.097
RESID 127 (K): C 174.637 174.637 174.423 0.214
RESID 127 (K): CA 55.235 55.235 54.585 0.650
RESID 127 (K): CB 38.518 38.518 36.239 2.279
RESID 127 (K): H 9.681 9.681 9.411 0.270
RESID 128 (I): N 129.226 129.226 125.735 3.491
RESID 128 (I): HA 4.900 4.900 4.769 0.131
RESID 128 (I): C 172.463 172.463 172.585 -0.122
RESID 128 (I): CA 58.384 58.384 57.366 1.018
RESID 128 (I): CB 43.888 43.888 42.435 1.453
RESID 128 (I): H 9.205 9.205 9.245 -0.040
RESID 129 (P): HA 4.991 4.991 4.718 0.273
RESID 129 (P): C 177.954 177.954 177.226 0.728
RESID 129 (P): CA 62.624 62.624 62.540 0.084
RESID 129 (P): CB 32.501 32.501 32.051 0.450
RESID 130 (G): N 110.745 110.745 108.914 1.831
RESID 130 (G): C 175.022 175.022 174.505 0.517
RESID 130 (G): CA 46.256 46.256 44.997 1.259
RESID 130 (G): H 8.673 8.673 8.781 -0.108
RESID 131 (T): N 112.246 112.246 115.900 -3.654
RESID 131 (T): HA 4.427 4.427 4.315 0.112
RESID 131 (T): C 175.259 175.259 175.135 0.124
RESID 131 (T): CA 61.500 61.500 61.163 0.337
RESID 131 (T): CB 69.998 69.998 68.390 1.608
RESID 131 (T): H 7.870 7.870 8.290 -0.420
RESID 132 (T): N 116.455 116.455 117.603 -1.148
RESID 132 (T): HA 4.281 4.281 3.880 0.401
RESID 132 (T): C 174.867 174.867 175.153 -0.286
RESID 132 (T): CA 62.453 62.453 66.163 -3.710
RESID 132 (T): CB 69.868 69.868 68.046 1.822
RESID 132 (T): H 8.120 8.120 8.276 -0.156
RESID 133 (L): N 124.001 124.001 118.709 5.292
RESID 133 (L): HA 4.262 4.262 4.061 0.201
RESID 133 (L): C 177.365 177.365 178.486 -1.121
RESID 133 (L): CA 55.747 55.747 56.660 -0.913
RESID 133 (L): CB 42.322 42.322 41.463 0.859
RESID 133 (L): H 8.117 8.117 7.866 0.251
RESID 134 (N): N 119.222 119.222 117.097 2.125
RESID 134 (N): HA 4.621 4.621 4.602 0.019
RESID 134 (N): C 175.725 175.725 176.244 -0.519
RESID 134 (N): CA 53.625 53.625 54.891 -1.266
RESID 134 (N): CB 38.836 38.836 39.851 -1.015
RESID 134 (N): H 8.325 8.325 7.747 0.578
RESID 135 (A): N 123.649 123.649 122.605 1.044
RESID 135 (A): HA 4.129 4.129 4.603 -0.474
RESID 135 (A): C 179.061 179.061 177.767 1.294
RESID 135 (A): CA 53.932 53.932 51.159 2.773
RESID 135 (A): CB 18.939 18.939 17.663 1.276
RESID 135 (A): H 8.205 8.205 8.308 -0.103
RESID 136 (E): N 119.187 119.187 120.069 -0.882
RESID 136 (E): HA 4.205 4.205 4.008 0.197
RESID 136 (E): C 177.504 177.504 178.629 -1.125
RESID 136 (E): CA 57.879 57.879 59.840 -1.961
RESID 136 (E): CB 29.646 29.646 29.504 0.142
RESID 136 (E): H 8.349 8.349 7.692 0.657
RESID 137 (N): N 118.988 118.988 117.092 1.896
RESID 137 (N): HA 4.637 4.637 4.636 0.001
RESID 137 (N): C 176.785 176.785 177.148 -0.363
RESID 137 (N): CA 54.474 54.474 55.371 -0.897
RESID 137 (N): CB 38.709 38.709 38.101 0.608
RESID 137 (N): H 8.259 8.259 8.389 -0.130
RESID 138 (L): N 121.438 121.438 120.956 0.482
RESID 138 (L): HA 4.135 4.135 4.030 0.105
RESID 138 (L): C 178.872 178.872 178.165 0.707
RESID 138 (L): CA 56.927 56.927 57.653 -0.726
RESID 138 (L): CB 42.001 42.001 42.174 -0.173
RESID 138 (L): H 8.084 8.084 7.454 0.630
RESID 139 (Y): N 120.558 120.558 117.521 3.037
RESID 139 (Y): HA 4.286 4.286 4.115 0.171
RESID 139 (Y): C 177.587 177.587 176.829 0.758
RESID 139 (Y): CA 60.145 60.145 60.958 -0.813
RESID 139 (Y): CB 38.366 38.366 38.763 -0.397
RESID 139 (Y): H 8.130 8.130 8.407 -0.277
RESID 140 (F): N 120.508 120.508 118.381 2.127
RESID 140 (F): HA 4.355 4.355 4.288 0.067
RESID 140 (F): C 177.425 177.425 176.675 0.750
RESID 140 (F): CA 59.630 59.630 59.857 -0.227
RESID 140 (F): CB 39.252 39.252 39.863 -0.611
RESID 140 (F): H 8.275 8.275 7.665 0.610
RESID 141 (Q): N 119.274 119.274 117.682 1.592
RESID 141 (Q): HA 4.113 4.113 4.244 -0.131
RESID 141 (Q): C 176.976 176.976 176.016 0.960
RESID 141 (Q): CA 57.363 57.363 55.819 1.544
RESID 141 (Q): CB 29.028 29.028 29.029 -0.001
RESID 141 (Q): H 8.250 8.250 7.732 0.518
N HA C CA CB H
RESID 3 (C): -3.382 0.417 -0.874 -4.071 10.410 0.166
RESID 5 (I): ----- -0.018 -0.232 0.394 -0.317 -----
RESID 6 (D): -2.412 -0.187 ----- ----- ----- 0.027
RESID 7 (W): 2.440 -0.262 -0.373 0.554 -1.425 0.537
RESID 8 (R): -0.344 0.043 1.198 0.137 0.146 0.213
RESID 9 (A): -1.475 0.052 0.435 1.124 2.182 0.128
RESID 10 (F): -6.536 -0.543 -0.530 1.387 -0.273 -0.899
RESID 11 (Q): 1.357 -0.211 0.189 -0.734 -1.034 0.068
RESID 12 (S): -0.089 -0.352 0.587 1.666 -2.837 -0.123
RESID 13 (N): -1.449 0.092 1.207 -0.134 0.841 0.343
RESID 14 (C): -0.115 0.335 0.595 -4.370 15.310 -0.461
RESID 15 (Y): 0.023 0.349 2.034 2.199 3.413 0.224
RESID 16 (F): -0.042 0.151 0.304 -1.158 -2.449 -0.498
RESID 17 (P): ----- 0.218 0.391 -0.219 -0.483 -----
RESID 18 (L): 1.171 0.067 0.478 0.889 0.688 -0.186
RESID 19 (T): -3.118 0.106 1.226 0.930 1.091 -0.338
RESID 20 (D): 2.527 0.023 -1.068 -1.024 -0.729 0.581
RESID 21 (N): 2.904 0.260 2.605 -1.001 1.128 -0.285
RESID 22 (K): 2.004 -0.413 -0.383 1.144 2.710 -0.054
RESID 23 (T): -5.090 0.894 2.653 -0.538 2.368 -0.889
RESID 24 (W): 1.480 -0.326 1.018 2.119 1.560 -0.098
RESID 25 (A): -0.512 0.088 2.529 0.558 0.268 1.653
RESID 26 (E): -1.756 0.002 0.520 -0.381 1.315 -0.342
RESID 27 (S): 5.043 -0.239 -1.800 0.967 -0.426 0.080
RESID 28 (E): 2.242 0.443 0.308 -0.641 -2.291 0.258
RESID 29 (R): 2.550 -0.002 0.793 0.383 -0.051 -0.068
RESID 30 (N): 2.227 -0.216 1.899 3.124 0.987 0.161
RESID 31 (C): -1.370 -0.074 2.561 -4.305 6.117 0.723
RESID 32 (S): 5.042 0.752 2.589 0.841 1.048 0.330
RESID 33 (G): 1.268 ----- -0.021 -0.708 ----- -0.278
RESID 34 (M): -1.319 0.079 -0.869 -0.034 1.662 -0.325
RESID 35 (G): -1.087 ----- -0.158 -0.099 ----- -0.018
RESID 36 (A): -0.293 0.391 -1.350 -1.158 3.465 0.246
RESID 37 (H): -5.011 0.131 0.424 -0.352 0.761 -0.735
RESID 38 (L): 2.156 0.021 0.884 0.784 0.666 1.149
RESID 39 (M): -3.302 -0.510 -0.374 3.199 2.266 -0.147
RESID 40 (T): 3.244 0.094 -0.561 0.563 1.764 -1.516
RESID 41 (I): ----- 0.041 -1.545 -2.102 0.790 -----
RESID 42 (S): 0.635 0.031 0.010 1.050 -0.608 -0.631
RESID 43 (T): -5.778 0.018 -1.056 -1.462 0.375 -0.188
RESID 44 (E): -0.749 -0.696 -0.260 -1.108 -0.063 0.265
RESID 45 (A): -2.007 -0.207 0.847 0.257 0.045 0.003
RESID 46 (E): -0.429 0.148 -0.879 -0.211 1.119 0.116
RESID 47 (Q): 0.802 -0.191 -1.754 0.939 1.631 -0.691
RESID 48 (N): -2.163 -0.047 -0.044 -0.771 -0.875 0.807
RESID 49 (F): 0.590 -0.183 -0.026 -0.690 -1.004 -0.141
RESID 50 (I): -4.650 -0.388 -0.251 -3.125 1.139 -0.785
RESID 51 (I): -0.877 -0.181 0.798 1.459 0.701 -0.287
RESID 52 (Q): -0.817 -0.141 -0.140 0.060 0.115 -0.632
RESID 53 (F): -0.918 0.168 -0.722 -1.637 -0.559 -0.001
RESID 54 (L): -1.826 0.204 -0.678 -0.240 0.156 -0.494
RESID 55 (D): 0.314 0.156 0.832 -1.275 0.050 0.388
RESID 56 (R): -2.104 0.143 2.470 1.744 2.556 -0.128
RESID 57 (R): 3.026 -0.096 2.312 1.125 -1.569 0.508
RESID 58 (L): -3.157 0.185 0.353 0.480 0.549 0.665
RESID 59 (S): 0.560 0.448 0.052 0.118 1.035 -0.088
RESID 60 (Y): -3.666 -0.496 -0.045 -0.338 2.136 -0.395
RESID 61 (F): 0.821 0.717 -0.116 -0.017 1.654 0.220
RESID 62 (L): -7.945 0.260 1.916 -2.012 2.252 -0.171
RESID 63 (G): -1.923 ----- -0.981 2.922 ----- -0.040
RESID 64 (L): 2.296 0.150 ----- 0.093 0.864 -1.124
RESID 65 (R): -2.558 1.057 0.054 -0.104 2.050 -0.778
RESID 66 (D): 1.513 -0.221 2.617 -1.590 -2.747 0.416
RESID 67 (E): -2.059 -0.577 -0.507 3.567 -0.053 0.032
RESID 68 (N): -6.670 0.345 0.612 -0.976 1.037 -0.513
RESID 69 (A): 1.560 -0.320 0.414 0.475 -0.353 -0.512
RESID 70 (K): -6.986 -0.019 0.055 -0.622 -0.960 -1.228
RESID 71 (G): ----- ----- 1.518 0.671 ----- -----
RESID 72 (Q): 4.993 0.180 -1.059 0.168 -0.300 0.209
RESID 73 (W): -5.404 -0.404 -0.063 -0.647 -0.017 -1.467
RESID 74 (R): -0.776 -0.071 1.715 -0.560 0.698 0.642
RESID 75 (W): 2.783 0.105 2.167 -2.314 1.058 0.646
RESID 76 (V): ----- 0.336 -0.608 -0.451 -0.041 -----
RESID 77 (D): 1.983 -0.594 0.730 -0.510 -1.967 0.023
RESID 78 (Q): -9.991 -0.264 1.374 1.032 -1.115 -0.574
RESID 79 (T): 1.307 -0.594 0.746 3.812 -0.438 0.018
RESID 80 (P): ----- -0.197 0.561 0.775 -0.267 -----
RESID 81 (F): 2.904 0.132 0.027 -0.612 -0.310 0.219
RESID 82 (N): 2.480 0.096 0.118 -2.258 0.421 0.638
RESID 83 (P): ----- -0.253 -0.704 -1.169 0.450 -----
RESID 84 (R): -2.872 0.174 0.748 -1.304 0.290 -0.829
RESID 85 (R): 6.449 0.316 -0.737 -0.745 -0.265 0.464
RESID 86 (V): -9.978 0.950 ----- -2.193 1.577 -0.215
RESID 87 (F): ----- -0.055 -0.811 0.345 0.238 -----
RESID 88 (W): -3.358 0.200 2.326 -0.026 0.948 -0.911
RESID 89 (H): 3.936 -0.275 -0.128 1.413 1.279 0.512
RESID 90 (K): 3.173 -0.393 0.547 0.900 -1.687 -0.437
RESID 91 (N): 0.113 -0.447 -0.487 1.849 -2.077 0.510
RESID 92 (E): -3.020 -0.478 -0.956 0.187 -0.017 -0.399
RESID 95 (N): ----- -0.132 1.167 -0.009 -0.455 -----
RESID 96 (S): 2.262 -0.168 2.020 0.751 0.203 0.498
RESID 97 (Q): -2.023 -0.303 0.952 0.831 0.866 -0.246
RESID 98 (G): 1.144 ----- -0.905 -0.662 ----- 0.152
RESID 99 (E): -1.099 0.347 1.591 -0.034 1.243 -0.776
RESID 100 (N): ----- 0.016 ----- 0.870 1.966 -----
RESID 101 (C): -2.167 0.445 ----- 3.678 14.335 1.002
RESID 102 (V): ----- -0.032 -0.146 2.249 2.319 -----
RESID 103 (V): -1.540 0.413 0.357 -1.102 0.080 0.108
RESID 104 (L): -0.465 -0.093 0.112 0.091 3.230 0.270
RESID 105 (V): -1.412 0.278 -0.011 2.249 0.409 0.637
RESID 106 (Y): 8.125 0.405 1.079 -0.495 0.171 0.966
RESID 107 (N): -0.957 -0.134 0.035 -0.008 -0.334 -0.074
RESID 108 (Q): -0.637 -0.172 0.354 0.716 -1.174 -0.084
RESID 109 (D): -2.745 -0.004 -0.523 -0.317 -0.874 0.244
RESID 110 (K): -2.063 -0.120 -0.960 0.303 1.595 -0.225
RESID 111 (W): -2.056 -0.131 -0.591 -0.464 0.378 -0.017
RESID 112 (A): 0.428 -0.491 -0.294 0.918 -5.049 -0.146
RESID 113 (W): -1.002 0.786 0.689 -0.018 3.414 0.143
RESID 114 (N): -0.787 0.151 0.147 -0.183 -0.065 0.399
RESID 115 (D): -8.770 1.102 -0.211 -3.760 -0.717 -0.398
RESID 116 (V): -3.959 0.386 -0.990 0.045 -1.969 1.005
RESID 117 (P): ----- -0.013 ----- 0.134 0.685 -----
RESID 118 (C): ----- -0.061 -0.361 -2.053 17.418 -----
RESID 119 (N): 0.850 0.061 0.831 -0.209 -1.848 -0.130
RESID 120 (F): 1.113 -0.161 -1.426 1.901 -0.510 -0.037
RESID 121 (E): -7.896 0.121 -0.301 -2.280 1.153 -1.479
RESID 122 (A): -2.200 -0.056 1.455 0.254 -1.983 -0.579
RESID 123 (S): 0.520 -0.126 -2.055 2.534 -0.754 -0.393
RESID 124 (R): -4.340 0.344 -0.578 0.520 -2.019 -0.191
RESID 125 (I): -4.329 -0.022 1.014 1.175 0.873 -1.258
RESID 126 (C): -4.381 0.566 0.472 -5.552 10.438 -0.853
RESID 127 (K): -5.733 0.097 0.214 0.650 2.279 0.270
RESID 128 (I): 3.491 0.131 -0.122 1.018 1.453 -0.040
RESID 129 (P): ----- 0.273 0.728 0.084 0.450 -----
RESID 130 (G): 1.831 ----- 0.517 1.259 ----- -0.108
RESID 131 (T): -3.654 0.112 0.124 0.337 1.608 -0.420
RESID 132 (T): -1.148 0.401 -0.286 -3.710 1.822 -0.156
RESID 133 (L): 5.292 0.201 -1.121 -0.913 0.859 0.251
RESID 134 (N): 2.125 0.019 -0.519 -1.266 -1.015 0.578
RESID 135 (A): 1.044 -0.474 1.294 2.773 1.276 -0.103
RESID 136 (E): -0.882 0.197 -1.125 -1.961 0.142 0.657
RESID 137 (N): 1.896 0.001 -0.363 -0.897 0.608 -0.130
RESID 138 (L): 0.482 0.105 0.707 -0.726 -0.173 0.630
RESID 139 (Y): 3.037 0.171 0.758 -0.813 -0.397 -0.277
RESID 140 (F): 2.127 0.067 0.750 -0.227 -0.611 0.610
RESID 141 (Q): 1.592 -0.131 0.960 1.544 -0.001 0.518
DATA CS_STAT_INFO N RMS: 3.350 ppm Count: 122 Average Difference: 0.659 +/- 3.299 ppm
DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 143 Average Difference: -0.041 +/- 0.335 ppm
DATA CS_STAT_INFO C RMS: 1.074 ppm Count: 131 Average Difference: -0.266 +/- 1.045 ppm
DATA CS_STAT_INFO CA RMS: 1.580 ppm Count: 136 Average Difference: 0.040 +/- 1.586 ppm
DATA CS_STAT_INFO CB RMS: 3.104 ppm Count: 130 Average Difference: -0.852 +/- 2.997 ppm
DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 122 Average Difference: 0.048 +/- 0.558 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 2 (V): HA 3.787 3.787 4.399 -0.612
RESID 2 (V): C 172.250 172.250 174.569 -2.319
RESID 2 (V): CA 61.294 61.294 59.146 2.148
RESID 2 (V): CB 33.708 33.708 33.895 -0.187
RESID 3 (C): N 121.988 121.988 118.870 3.118
RESID 3 (C): HA 5.205 5.205 4.557 0.648
RESID 3 (C): C 171.993 171.993 173.742 -1.749
RESID 3 (C): CA 52.044 52.044 55.422 -3.378
RESID 3 (C): CB 39.461 39.461 27.248 12.213
RESID 3 (C): H 8.628 8.628 8.422 0.206
RESID 5 (I): HA 3.823 3.823 3.996 -0.173
RESID 5 (I): C 176.622 176.622 175.493 1.129
RESID 5 (I): CA 63.300 63.300 62.376 0.924
RESID 5 (I): CB 38.044 38.044 35.427 2.617
RESID 6 (D): N 117.894 117.894 124.277 -6.383
RESID 6 (D): HA 4.344 4.344 4.798 -0.454
RESID 6 (D): H 8.606 8.606 8.651 -0.045
RESID 7 (W): N 120.564 120.564 122.581 -2.017
RESID 7 (W): HA 4.690 4.690 4.576 0.114
RESID 7 (W): C 176.415 176.415 176.675 -0.260
RESID 7 (W): CA 58.038 58.038 58.550 -0.513
RESID 7 (W): CB 28.771 28.771 28.821 -0.050
RESID 7 (W): H 8.208 8.208 7.773 0.435
RESID 8 (R): N 119.872 119.872 125.002 -5.130
RESID 8 (R): HA 4.686 4.686 4.321 0.365
RESID 8 (R): C 176.146 176.146 176.085 0.061
RESID 8 (R): CA 53.941 53.941 54.322 -0.381
RESID 8 (R): CB 31.563 31.563 28.574 2.989
RESID 8 (R): H 9.456 9.456 9.155 0.301
RESID 9 (A): N 127.265 127.265 129.534 -2.269
RESID 9 (A): HA 5.391 5.391 5.060 0.331
RESID 9 (A): C 176.927 176.927 176.434 0.493
RESID 9 (A): CA 52.010 52.010 51.651 0.359
RESID 9 (A): CB 22.663 22.663 19.721 2.942
RESID 9 (A): H 8.819 8.819 8.417 0.402
RESID 10 (F): N 120.450 120.450 126.524 -6.074
RESID 10 (F): HA 4.194 4.194 4.801 -0.607
RESID 10 (F): C 174.606 174.606 174.841 -0.235
RESID 10 (F): CA 58.526 58.526 58.140 0.386
RESID 10 (F): CB 40.861 40.861 42.785 -1.924
RESID 10 (F): H 8.202 8.202 9.125 -0.923
RESID 11 (Q): N 126.391 126.391 124.357 2.034
RESID 11 (Q): HA 3.461 3.461 3.551 -0.090
RESID 11 (Q): C 175.859 175.859 175.664 0.195
RESID 11 (Q): CA 57.252 57.252 57.882 -0.630
RESID 11 (Q): CB 25.962 25.962 27.540 -1.578
RESID 11 (Q): H 8.872 8.872 8.509 0.363
RESID 12 (S): N 113.087 113.087 113.220 -0.133
RESID 12 (S): HA 4.252 4.252 4.658 -0.406
RESID 12 (S): C 173.339 173.339 172.619 0.720
RESID 12 (S): CA 59.795 59.795 58.383 1.412
RESID 12 (S): CB 62.943 62.943 65.550 -2.607
RESID 12 (S): H 8.189 8.189 8.238 -0.049
RESID 13 (N): N 118.336 118.336 119.789 -1.453
RESID 13 (N): HA 5.256 5.256 4.974 0.282
RESID 13 (N): C 174.330 174.330 173.168 1.162
RESID 13 (N): CA 52.342 52.342 52.378 -0.036
RESID 13 (N): CB 43.458 43.458 42.242 1.216
RESID 13 (N): H 8.242 8.242 8.121 0.121
RESID 14 (C): N 118.315 118.315 117.640 0.675
RESID 14 (C): HA 5.861 5.861 5.138 0.723
RESID 14 (C): C 174.314 174.314 173.550 0.764
RESID 14 (C): CA 53.685 53.685 57.625 -3.940
RESID 14 (C): CB 44.019 44.019 27.685 16.334
RESID 14 (C): H 8.592 8.592 8.817 -0.225
RESID 15 (Y): N 121.588 121.588 121.484 0.104
RESID 15 (Y): HA 5.777 5.777 5.424 0.353
RESID 15 (Y): C 176.333 176.333 174.228 2.105
RESID 15 (Y): CA 57.616 57.616 55.782 1.834
RESID 15 (Y): CB 44.583 44.583 41.446 3.137
RESID 15 (Y): H 9.947 9.947 9.405 0.542
RESID 16 (F): N 121.989 121.989 122.263 -0.274
RESID 16 (F): HA 4.911 4.911 4.807 0.104
RESID 16 (F): C 172.937 172.937 172.624 0.313
RESID 16 (F): CA 53.398 53.398 54.786 -1.388
RESID 16 (F): CB 40.070 40.070 42.652 -2.582
RESID 16 (F): H 8.717 8.717 9.099 -0.382
RESID 17 (P): HA 5.116 5.116 4.793 0.323
RESID 17 (P): C 175.445 175.445 175.214 0.231
RESID 17 (P): CA 61.488 61.488 61.920 -0.432
RESID 17 (P): CB 31.991 31.991 32.138 -0.147
RESID 18 (L): N 126.062 126.062 124.326 1.736
RESID 18 (L): HA 4.681 4.681 4.734 -0.053
RESID 18 (L): C 177.391 177.391 177.402 -0.011
RESID 18 (L): CA 55.360 55.360 54.471 0.889
RESID 18 (L): CB 45.482 45.482 45.316 0.166
RESID 18 (L): H 9.054 9.054 9.217 -0.163
RESID 19 (T): N 109.256 109.256 112.889 -3.633
RESID 19 (T): HA 4.612 4.612 4.300 0.312
RESID 19 (T): C 175.613 175.613 174.198 1.415
RESID 19 (T): CA 62.236 62.236 60.952 1.284
RESID 19 (T): CB 69.530 69.530 68.937 0.593
RESID 19 (T): H 8.303 8.303 8.551 -0.248
RESID 20 (D): N 121.645 121.645 123.014 -1.369
RESID 20 (D): HA 4.457 4.457 4.655 -0.198
RESID 20 (D): C 174.684 174.684 175.996 -1.312
RESID 20 (D): CA 53.118 53.118 55.016 -1.898
RESID 20 (D): CB 40.069 40.069 42.123 -2.054
RESID 20 (D): H 8.834 8.834 8.034 0.799
RESID 21 (N): N 118.648 118.648 118.555 0.093
RESID 21 (N): HA 4.646 4.646 4.531 0.115
RESID 21 (N): C 176.542 176.542 174.409 2.133
RESID 21 (N): CA 53.452 53.452 52.889 0.563
RESID 21 (N): CB 39.453 39.453 37.571 1.882
RESID 21 (N): H 8.113 8.113 8.507 -0.394
RESID 22 (K): N 122.470 122.470 124.216 -1.746
RESID 22 (K): HA 4.856 4.856 4.862 -0.006
RESID 22 (K): C 176.711 176.711 176.118 0.593
RESID 22 (K): CA 55.665 55.665 54.652 1.013
RESID 22 (K): CB 39.539 39.539 37.184 2.355
RESID 22 (K): H 8.794 8.794 8.307 0.487
RESID 23 (T): N 109.009 109.009 114.592 -5.583
RESID 23 (T): HA 5.647 5.647 5.177 0.470
RESID 23 (T): C 178.411 178.411 176.055 2.356
RESID 23 (T): CA 61.773 61.773 60.380 1.393
RESID 23 (T): CB 71.820 71.820 70.032 1.788
RESID 23 (T): H 8.250 8.250 9.458 -1.208
RESID 24 (W): N 126.345 126.345 123.401 2.944
RESID 24 (W): HA 3.030 3.030 3.953 -0.923
RESID 24 (W): C 178.204 178.204 177.819 0.385
RESID 24 (W): CA 64.581 64.581 61.352 3.229
RESID 24 (W): CB 30.654 30.654 29.527 1.127
RESID 24 (W): H 8.279 8.279 8.710 -0.431
RESID 25 (A): N 119.965 119.965 120.756 -0.791
RESID 25 (A): HA 3.948 3.948 4.023 -0.075
RESID 25 (A): C 182.089 182.089 179.581 2.508
RESID 25 (A): CA 55.890 55.890 55.274 0.616
RESID 25 (A): CB 18.255 18.255 18.026 0.229
RESID 25 (A): H 9.634 9.634 8.136 1.498
RESID 26 (E): N 116.492 116.492 118.382 -1.890
RESID 26 (E): HA 4.063 4.063 3.892 0.171
RESID 26 (E): C 179.756 179.756 179.161 0.595
RESID 26 (E): CA 58.295 58.295 59.505 -1.210
RESID 26 (E): CB 30.483 30.483 29.558 0.925
RESID 26 (E): H 7.392 7.392 7.778 -0.386
RESID 27 (S): N 121.197 121.197 114.599 6.598
RESID 27 (S): HA 3.855 3.855 4.084 -0.229
RESID 27 (S): C 174.299 174.299 176.397 -2.098
RESID 27 (S): CA 63.344 63.344 62.033 1.311
RESID 27 (S): CB 62.329 62.329 62.425 -0.096
RESID 27 (S): H 8.596 8.596 8.161 0.435
RESID 28 (E): N 124.173 124.173 122.973 1.200
RESID 28 (E): HA 4.268 4.268 3.793 0.475
RESID 28 (E): C 178.856 178.856 178.451 0.405
RESID 28 (E): CA 58.199 58.199 59.352 -1.153
RESID 28 (E): CB 26.900 26.900 29.402 -2.502
RESID 28 (E): H 8.133 8.133 8.043 0.090
RESID 29 (R): N 120.498 120.498 117.278 3.220
RESID 29 (R): HA 4.043 4.043 4.202 -0.159
RESID 29 (R): C 179.339 179.339 178.326 1.013
RESID 29 (R): CA 59.691 59.691 57.144 2.547
RESID 29 (R): CB 30.235 30.235 29.679 0.556
RESID 29 (R): H 7.962 7.962 7.620 0.342
RESID 30 (N): N 119.000 119.000 117.580 1.420
RESID 30 (N): HA 4.447 4.447 4.624 -0.177
RESID 30 (N): C 178.153 178.153 175.938 2.215
RESID 30 (N): CA 57.650 57.650 55.473 2.177
RESID 30 (N): CB 40.436 40.436 39.666 0.770
RESID 30 (N): H 7.960 7.960 8.243 -0.283
RESID 31 (C): N 116.301 116.301 116.680 -0.379
RESID 31 (C): HA 4.481 4.481 4.562 -0.081
RESID 31 (C): C 178.072 178.072 176.064 2.008
RESID 31 (C): CA 56.410 56.410 60.805 -4.395
RESID 31 (C): CB 34.709 34.709 28.834 5.875
RESID 31 (C): H 8.477 8.477 7.983 0.494
RESID 32 (S): N 119.834 119.834 114.791 5.043
RESID 32 (S): HA 4.700 4.700 4.166 0.534
RESID 32 (S): C 179.062 179.062 176.703 2.359
RESID 32 (S): CA 61.663 61.663 60.799 0.864
RESID 32 (S): CB 62.655 62.655 61.731 0.924
RESID 32 (S): H 9.206 9.206 9.071 0.135
RESID 33 (G): N 111.632 111.632 110.255 1.377
RESID 33 (G): C 174.861 174.861 175.095 -0.234
RESID 33 (G): CA 46.667 46.667 47.218 -0.551
RESID 33 (G): H 8.053 8.053 8.224 -0.171
RESID 34 (M): N 116.998 116.998 119.243 -2.245
RESID 34 (M): HA 4.596 4.596 4.412 0.184
RESID 34 (M): C 175.356 175.356 175.714 -0.358
RESID 34 (M): CA 54.887 54.887 54.884 0.003
RESID 34 (M): CB 33.959 33.959 32.566 1.393
RESID 34 (M): H 7.441 7.441 7.733 -0.292
RESID 35 (G): N 106.474 106.474 106.792 -0.318
RESID 35 (G): C 173.112 173.112 173.015 0.097
RESID 35 (G): CA 45.401 45.401 44.979 0.422
RESID 35 (G): H 7.807 7.807 7.805 0.002
RESID 36 (A): N 121.833 121.833 120.593 1.240
RESID 36 (A): HA 4.702 4.702 4.371 0.331
RESID 36 (A): C 174.285 174.285 174.556 -0.271
RESID 36 (A): CA 49.721 49.721 51.153 -1.432
RESID 36 (A): CB 24.662 24.662 21.547 3.115
RESID 36 (A): H 7.693 7.693 6.932 0.761
RESID 37 (H): N 111.683 111.683 114.871 -3.188
RESID 37 (H): HA 5.131 5.131 5.023 0.108
RESID 37 (H): C 175.351 175.351 174.631 0.720
RESID 37 (H): CA 54.573 54.573 55.064 -0.491
RESID 37 (H): CB 34.971 34.971 33.947 1.024
RESID 37 (H): H 8.078 8.078 8.228 -0.150
RESID 38 (L): N 123.260 123.260 121.038 2.222
RESID 38 (L): HA 4.773 4.773 4.525 0.248
RESID 38 (L): C 179.180 179.180 177.639 1.541
RESID 38 (L): CA 56.366 56.366 55.253 1.113
RESID 38 (L): CB 43.656 43.656 42.481 1.175
RESID 38 (L): H 9.964 9.964 8.896 1.068
RESID 39 (M): N 119.511 119.511 121.375 -1.864
RESID 39 (M): HA 3.855 3.855 4.455 -0.600
RESID 39 (M): C 174.874 174.874 175.299 -0.425
RESID 39 (M): CA 58.789 58.789 55.029 3.760
RESID 39 (M): CB 34.405 34.405 31.677 2.728
RESID 39 (M): H 8.409 8.409 8.463 -0.054
RESID 40 (T): N 123.771 123.771 123.296 0.475
RESID 40 (T): HA 4.013 4.013 4.562 -0.549
RESID 40 (T): C 172.936 172.936 173.462 -0.526
RESID 40 (T): CA 59.869 59.869 59.355 0.514
RESID 40 (T): CB 70.587 70.587 68.826 1.761
RESID 40 (T): H 6.822 6.822 8.426 -1.604
RESID 41 (I): HA 4.249 4.249 4.159 0.090
RESID 41 (I): C 174.349 174.349 175.554 -1.205
RESID 41 (I): CA 59.757 59.757 62.258 -2.501
RESID 41 (I): CB 38.571 38.571 37.660 0.911
RESID 42 (S): N 122.113 122.113 121.756 0.357
RESID 42 (S): HA 4.647 4.647 4.435 0.212
RESID 42 (S): C 174.502 174.502 174.434 0.068
RESID 42 (S): CA 59.768 59.768 58.997 0.771
RESID 42 (S): CB 64.720 64.720 64.563 0.157
RESID 42 (S): H 9.230 9.230 9.553 -0.323
RESID 43 (T): N 108.516 108.516 112.144 -3.628
RESID 43 (T): HA 4.807 4.807 4.755 0.052
RESID 43 (T): C 173.812 173.812 174.404 -0.592
RESID 43 (T): CA 59.249 59.249 60.267 -1.018
RESID 43 (T): CB 73.128 73.128 71.820 1.308
RESID 43 (T): H 7.559 7.559 8.121 -0.562
RESID 44 (E): N 123.057 123.057 122.464 0.593
RESID 44 (E): HA 3.449 3.449 4.051 -0.602
RESID 44 (E): C 178.262 178.262 178.329 -0.067
RESID 44 (E): CA 59.329 59.329 59.629 -0.300
RESID 44 (E): CB 29.442 29.442 29.068 0.374
RESID 44 (E): H 9.377 9.377 8.976 0.401
RESID 45 (A): N 119.910 119.910 122.524 -2.614
RESID 45 (A): HA 4.050 4.050 4.240 -0.190
RESID 45 (A): C 180.096 180.096 179.674 0.422
RESID 45 (A): CA 55.180 55.180 55.098 0.082
RESID 45 (A): CB 18.267 18.267 17.932 0.335
RESID 45 (A): H 8.328 8.328 8.519 -0.191
RESID 46 (E): N 118.861 118.861 119.243 -0.382
RESID 46 (E): HA 3.612 3.612 3.981 -0.369
RESID 46 (E): C 177.452 177.452 178.337 -0.885
RESID 46 (E): CA 59.284 59.284 59.693 -0.409
RESID 46 (E): CB 30.513 30.513 29.399 1.113
RESID 46 (E): H 7.852 7.852 7.905 -0.053
RESID 47 (Q): N 119.473 119.473 119.001 0.472
RESID 47 (Q): HA 3.687 3.687 3.882 -0.195
RESID 47 (Q): C 176.429 176.429 178.347 -1.918
RESID 47 (Q): CA 59.908 59.908 58.996 0.912
RESID 47 (Q): CB 29.976 29.976 28.411 1.565
RESID 47 (Q): H 7.054 7.054 7.682 -0.628
RESID 48 (N): N 115.182 115.182 117.502 -2.320
RESID 48 (N): HA 4.213 4.213 4.280 -0.067
RESID 48 (N): C 176.986 176.986 177.167 -0.181
RESID 48 (N): CA 55.029 55.029 56.037 -1.008
RESID 48 (N): CB 37.558 37.558 38.487 -0.929
RESID 48 (N): H 8.416 8.416 8.131 0.285
RESID 49 (F): N 118.413 118.413 117.552 0.861
RESID 49 (F): HA 3.979 3.979 4.251 -0.272
RESID 49 (F): C 177.254 177.254 177.379 -0.125
RESID 49 (F): CA 60.162 60.162 60.728 -0.566
RESID 49 (F): CB 38.083 38.083 38.974 -0.891
RESID 49 (F): H 7.473 7.473 7.653 -0.180
RESID 50 (I): N 117.601 117.601 122.414 -4.813
RESID 50 (I): HA 3.541 3.541 3.858 -0.317
RESID 50 (I): C 176.891 176.891 176.833 0.058
RESID 50 (I): CA 59.652 59.652 62.675 -3.023
RESID 50 (I): CB 39.209 39.209 37.894 1.315
RESID 50 (I): H 7.020 7.020 8.092 -1.072
RESID 51 (I): N 114.824 114.824 115.558 -0.734
RESID 51 (I): HA 2.893 2.893 2.998 -0.105
RESID 51 (I): C 177.092 177.092 176.774 0.318
RESID 51 (I): CA 64.204 64.204 62.998 1.206
RESID 51 (I): CB 36.920 36.920 36.278 0.642
RESID 51 (I): H 7.216 7.216 7.514 -0.298
RESID 52 (Q): N 116.767 116.767 117.442 -0.675
RESID 52 (Q): HA 3.770 3.770 3.993 -0.223
RESID 52 (Q): C 176.442 176.442 176.585 -0.143
RESID 52 (Q): CA 57.270 57.270 57.200 0.070
RESID 52 (Q): CB 29.020 29.020 28.987 0.033
RESID 52 (Q): H 6.416 6.416 7.227 -0.811
RESID 53 (F): N 115.400 115.400 116.544 -1.144
RESID 53 (F): HA 4.577 4.577 4.350 0.227
RESID 53 (F): C 174.993 174.993 175.639 -0.646
RESID 53 (F): CA 56.895 56.895 59.107 -2.212
RESID 53 (F): CB 39.533 39.533 40.202 -0.669
RESID 53 (F): H 7.216 7.216 7.439 -0.223
RESID 54 (L): N 118.096 118.096 120.023 -1.927
RESID 54 (L): HA 4.091 4.091 3.931 0.160
RESID 54 (L): C 175.467 175.467 176.101 -0.634
RESID 54 (L): CA 53.571 53.571 53.746 -0.175
RESID 54 (L): CB 41.707 41.707 41.637 0.070
RESID 54 (L): H 6.668 6.668 7.167 -0.499
RESID 55 (D): N 123.723 123.723 123.868 -0.145
RESID 55 (D): HA 4.815 4.815 4.622 0.193
RESID 55 (D): C 177.896 177.896 177.332 0.564
RESID 55 (D): CA 53.098 53.098 54.773 -1.675
RESID 55 (D): CB 42.662 42.662 42.685 -0.024
RESID 55 (D): H 8.687 8.687 8.370 0.317
RESID 56 (R): N 124.370 124.370 124.426 -0.056
RESID 56 (R): HA 4.310 4.310 4.321 -0.011
RESID 56 (R): C 178.201 178.201 176.812 1.389
RESID 56 (R): CA 58.958 58.958 57.064 1.894
RESID 56 (R): CB 30.578 30.578 29.573 1.005
RESID 56 (R): H 8.758 8.758 8.780 -0.022
RESID 57 (R): N 120.411 120.411 116.790 3.621
RESID 57 (R): HA 4.294 4.294 4.405 -0.111
RESID 57 (R): C 177.064 177.064 175.584 1.480
RESID 57 (R): CA 57.532 57.532 56.338 1.194
RESID 57 (R): CB 30.692 30.692 31.820 -1.128
RESID 57 (R): H 9.150 9.150 8.450 0.700
RESID 58 (L): N 119.445 119.445 122.369 -2.924
RESID 58 (L): HA 4.704 4.704 4.551 0.153
RESID 58 (L): C 176.450 176.450 176.130 0.320
RESID 58 (L): CA 54.279 54.279 53.742 0.537
RESID 58 (L): CB 43.258 43.258 42.762 0.496
RESID 58 (L): H 8.328 8.328 7.577 0.751
RESID 59 (S): N 116.536 116.536 114.667 1.869
RESID 59 (S): HA 5.505 5.505 5.286 0.219
RESID 59 (S): C 173.263 173.263 174.354 -1.091
RESID 59 (S): CA 57.199 57.199 56.933 0.266
RESID 59 (S): CB 65.064 65.064 64.305 0.759
RESID 59 (S): H 8.470 8.470 8.284 0.186
RESID 60 (Y): N 120.274 120.274 125.555 -5.281
RESID 60 (Y): HA 4.277 4.277 4.896 -0.619
RESID 60 (Y): C 175.560 175.560 175.712 -0.152
RESID 60 (Y): CA 56.472 56.472 56.873 -0.401
RESID 60 (Y): CB 41.507 41.507 39.471 2.036
RESID 60 (Y): H 8.897 8.897 9.395 -0.498
RESID 61 (F): N 123.635 123.635 122.133 1.502
RESID 61 (F): HA 5.288 5.288 4.625 0.663
RESID 61 (F): C 175.433 175.433 175.738 -0.305
RESID 61 (F): CA 61.075 61.075 60.852 0.223
RESID 61 (F): CB 40.869 40.869 39.339 1.530
RESID 61 (F): H 9.521 9.521 9.091 0.430
RESID 62 (L): N 114.382 114.382 121.879 -7.497
RESID 62 (L): HA 5.073 5.073 4.959 0.114
RESID 62 (L): C 179.521 179.521 177.671 1.850
RESID 62 (L): CA 51.783 51.783 53.698 -1.915
RESID 62 (L): CB 46.276 46.276 44.411 1.865
RESID 62 (L): H 8.394 8.394 8.709 -0.315
RESID 63 (G): N 106.675 106.675 109.887 -3.212
RESID 63 (G): C 172.404 172.404 173.389 -0.985
RESID 63 (G): CA 48.393 48.393 45.553 2.840
RESID 63 (G): H 9.253 9.253 9.421 -0.168
RESID 64 (L): N 124.754 124.754 117.165 7.589
RESID 64 (L): HA 4.584 4.584 5.119 -0.535
RESID 64 (L): CA 54.302 54.302 53.415 0.887
RESID 64 (L): CB 43.272 43.272 45.278 -2.006
RESID 64 (L): H 6.840 6.840 8.133 -1.293
RESID 65 (R): N 124.476 124.476 117.849 6.627
RESID 65 (R): HA 5.160 5.160 4.603 0.557
RESID 65 (R): C 174.245 174.245 173.730 0.515
RESID 65 (R): CA 54.904 54.904 54.575 0.329
RESID 65 (R): CB 34.531 34.531 33.600 0.931
RESID 65 (R): H 8.218 8.218 8.274 -0.056
RESID 66 (D): N 126.754 126.754 122.338 4.416
RESID 66 (D): HA 4.429 4.429 4.606 -0.177
RESID 66 (D): C 176.516 176.516 175.271 1.245
RESID 66 (D): CA 51.854 51.854 52.293 -0.439
RESID 66 (D): CB 39.768 39.768 41.856 -2.088
RESID 66 (D): H 8.756 8.756 8.539 0.217
RESID 67 (E): N 123.390 123.390 127.605 -4.215
RESID 67 (E): HA 3.776 3.776 4.191 -0.415
RESID 67 (E): C 175.648 175.648 176.588 -0.940
RESID 67 (E): CA 58.848 58.848 56.907 1.941
RESID 67 (E): CB 30.316 30.316 29.197 1.119
RESID 67 (E): H 8.488 8.488 8.540 -0.052
RESID 68 (N): N 114.882 114.882 123.936 -9.054
RESID 68 (N): HA 4.664 4.664 4.185 0.479
RESID 68 (N): C 174.482 174.482 173.767 0.715
RESID 68 (N): CA 52.914 52.914 54.229 -1.315
RESID 68 (N): CB 39.412 39.412 37.112 2.300
RESID 68 (N): H 8.336 8.336 9.204 -0.868
RESID 69 (A): N 118.915 118.915 116.085 2.830
RESID 69 (A): HA 3.874 3.874 4.093 -0.219
RESID 69 (A): C 177.082 177.082 176.987 0.095
RESID 69 (A): CA 53.632 53.632 53.119 0.513
RESID 69 (A): CB 17.171 17.171 17.662 -0.491
RESID 69 (A): H 7.444 7.444 7.627 -0.183
RESID 70 (K): N 117.439 117.439 123.810 -6.371
RESID 70 (K): HA 4.318 4.318 4.415 -0.097
RESID 70 (K): C 177.726 177.726 177.341 0.385
RESID 70 (K): CA 55.423 55.423 55.870 -0.447
RESID 70 (K): CB 32.736 32.736 33.636 -0.900
RESID 70 (K): H 7.925 7.925 9.068 -1.143
RESID 71 (G): C 175.127 175.127 174.048 1.079
RESID 71 (G): CA 45.674 45.674 45.437 0.237
RESID 72 (Q): N 124.084 124.084 117.808 6.276
RESID 72 (Q): HA 4.391 4.391 4.516 -0.125
RESID 72 (Q): C 174.283 174.283 175.316 -1.033
RESID 72 (Q): CA 53.157 53.157 52.989 0.168
RESID 72 (Q): CB 27.633 27.633 28.362 -0.729
RESID 72 (Q): H 7.749 7.749 8.382 -0.633
RESID 73 (W): N 121.803 121.803 126.614 -4.811
RESID 73 (W): HA 3.905 3.905 4.384 -0.479
RESID 73 (W): C 175.776 175.776 175.634 0.142
RESID 73 (W): CA 56.821 56.821 58.605 -1.784
RESID 73 (W): CB 28.876 28.876 29.370 -0.494
RESID 73 (W): H 6.599 6.599 8.594 -1.995
RESID 74 (R): N 119.549 119.549 120.960 -1.411
RESID 74 (R): HA 4.706 4.706 4.747 -0.041
RESID 74 (R): C 176.980 176.980 174.812 2.168
RESID 74 (R): CA 54.333 54.333 55.105 -0.772
RESID 74 (R): CB 34.623 34.623 35.040 -0.417
RESID 74 (R): H 8.443 8.443 7.927 0.516
RESID 75 (W): N 125.690 125.690 120.745 4.945
RESID 75 (W): HA 5.427 5.427 4.802 0.625
RESID 75 (W): C 180.474 180.474 177.595 2.879
RESID 75 (W): CA 55.766 55.766 58.533 -2.767
RESID 75 (W): CB 31.030 31.030 30.040 0.990
RESID 75 (W): H 9.052 9.052 9.267 -0.215
RESID 76 (V): HA 4.278 4.278 4.040 0.238
RESID 76 (V): C 175.431 175.431 176.309 -0.878
RESID 76 (V): CA 64.564 64.564 64.652 -0.088
RESID 76 (V): CB 32.369 32.369 32.555 -0.186
RESID 77 (D): N 119.941 119.941 119.474 0.467
RESID 77 (D): HA 3.978 3.978 4.817 -0.839
RESID 77 (D): C 176.293 176.293 175.825 0.468
RESID 77 (D): CA 52.759 52.759 53.389 -0.630
RESID 77 (D): CB 40.410 40.410 40.170 0.240
RESID 77 (D): H 8.004 8.004 8.481 -0.477
RESID 78 (Q): N 109.962 109.962 120.954 -10.992
RESID 78 (Q): HA 4.125 4.125 3.946 0.179
RESID 78 (Q): C 176.387 176.387 175.210 1.177
RESID 78 (Q): CA 57.792 57.792 58.420 -0.628
RESID 78 (Q): CB 26.101 26.101 27.936 -1.835
RESID 78 (Q): H 8.124 8.124 8.609 -0.485
RESID 79 (T): N 121.656 121.656 119.900 1.756
RESID 79 (T): HA 4.250 4.250 4.324 -0.074
RESID 79 (T): C 172.901 172.901 172.833 0.068
RESID 79 (T): CA 63.165 63.165 63.184 -0.019
RESID 79 (T): CB 69.427 69.427 68.740 0.687
RESID 79 (T): H 8.172 8.172 8.111 0.061
RESID 80 (P): HA 4.522 4.522 4.642 -0.120
RESID 80 (P): C 176.940 176.940 176.774 0.166
RESID 80 (P): CA 63.688 63.688 62.795 0.893
RESID 80 (P): CB 32.187 32.187 32.452 -0.265
RESID 81 (F): N 125.403 125.403 123.062 2.341
RESID 81 (F): HA 4.909 4.909 4.500 0.409
RESID 81 (F): C 174.853 174.853 174.875 -0.022
RESID 81 (F): CA 58.353 58.353 59.561 -1.208
RESID 81 (F): CB 40.019 40.019 40.317 -0.298
RESID 81 (F): H 9.015 9.015 8.087 0.928
RESID 82 (N): N 129.264 129.264 124.425 4.839
RESID 82 (N): HA 5.055 5.055 4.951 0.104
RESID 82 (N): C 173.643 173.643 172.866 0.777
RESID 82 (N): CA 48.803 48.803 51.083 -2.280
RESID 82 (N): CB 39.495 39.495 39.425 0.070
RESID 82 (N): H 8.985 8.985 8.008 0.977
RESID 83 (P): HA 4.003 4.003 4.405 -0.402
RESID 83 (P): C 177.123 177.123 177.610 -0.487
RESID 83 (P): CA 63.785 63.785 64.212 -0.427
RESID 83 (P): CB 32.514 32.514 32.182 0.332
RESID 84 (R): N 114.801 114.801 119.137 -4.336
RESID 84 (R): HA 4.323 4.323 4.266 0.057
RESID 84 (R): C 176.890 176.890 175.965 0.925
RESID 84 (R): CA 56.003 56.003 56.440 -0.437
RESID 84 (R): CB 30.158 30.158 29.910 0.248
RESID 84 (R): H 7.697 7.697 8.297 -0.600
RESID 85 (R): N 123.958 123.958 118.613 5.345
RESID 85 (R): HA 4.305 4.305 4.008 0.297
RESID 85 (R): C 173.017 173.017 173.366 -0.349
RESID 85 (R): CA 53.809 53.809 54.567 -0.758
RESID 85 (R): CB 30.040 30.040 30.735 -0.695
RESID 85 (R): H 7.596 7.596 7.539 0.057
RESID 86 (V): N 110.039 110.039 120.327 -10.288
RESID 86 (V): HA 3.799 3.799 3.015 0.784
RESID 86 (V): CA 58.266 58.266 60.362 -2.096
RESID 86 (V): CB 34.226 34.226 32.775 1.451
RESID 86 (V): H 6.570 6.570 7.243 -0.673
RESID 87 (F): HA 4.322 4.322 4.440 -0.118
RESID 87 (F): C 173.471 173.471 174.215 -0.744
RESID 87 (F): CA 55.377 55.377 55.174 0.203
RESID 87 (F): CB 37.384 37.384 37.385 -0.001
RESID 88 (W): N 118.538 118.538 122.484 -3.946
RESID 88 (W): HA 4.802 4.802 5.035 -0.233
RESID 88 (W): C 179.297 179.297 177.413 1.884
RESID 88 (W): CA 57.237 57.237 57.000 0.237
RESID 88 (W): CB 31.550 31.550 30.784 0.766
RESID 88 (W): H 6.633 6.633 7.809 -1.176
RESID 89 (H): N 122.693 122.693 117.402 5.291
RESID 89 (H): HA 4.371 4.371 4.558 -0.187
RESID 89 (H): C 175.621 175.621 175.956 -0.335
RESID 89 (H): CA 58.121 58.121 58.964 -0.843
RESID 89 (H): CB 32.712 32.712 31.365 1.347
RESID 89 (H): H 9.473 9.473 9.324 0.149
RESID 90 (K): N 120.826 120.826 117.537 3.289
RESID 90 (K): HA 4.111 4.111 4.290 -0.179
RESID 90 (K): C 177.228 177.228 175.053 2.175
RESID 90 (K): CA 58.242 58.242 57.646 0.596
RESID 90 (K): CB 32.482 32.482 33.124 -0.642
RESID 90 (K): H 8.741 8.741 9.366 -0.625
RESID 91 (N): N 117.166 117.166 118.453 -1.287
RESID 91 (N): HA 4.316 4.316 4.786 -0.470
RESID 91 (N): C 173.391 173.391 173.955 -0.564
RESID 91 (N): CA 55.335 55.335 53.100 2.235
RESID 91 (N): CB 37.385 37.385 39.306 -1.921
RESID 91 (N): H 8.906 8.906 8.390 0.516
RESID 92 (E): N 116.991 116.991 120.443 -3.452
RESID 92 (E): HA 4.287 4.287 4.430 -0.143
RESID 92 (E): C 173.188 173.188 176.337 -3.149
RESID 92 (E): CA 53.271 53.271 54.715 -1.444
RESID 92 (E): CB 30.454 30.454 29.167 1.287
RESID 92 (E): H 7.738 7.738 8.231 -0.493
RESID 95 (N): HA 4.644 4.644 5.074 -0.430
RESID 95 (N): C 175.699 175.699 175.208 0.491
RESID 95 (N): CA 53.459 53.459 53.032 0.427
RESID 95 (N): CB 38.725 38.725 38.612 0.113
RESID 96 (S): N 116.489 116.489 120.485 -3.996
RESID 96 (S): HA 4.405 4.405 4.255 0.150
RESID 96 (S): C 174.831 174.831 174.820 0.011
RESID 96 (S): CA 58.753 58.753 59.873 -1.120
RESID 96 (S): CB 64.216 64.216 63.379 0.838
RESID 96 (S): H 8.118 8.118 9.416 -1.298
RESID 97 (Q): N 121.023 121.023 123.625 -2.602
RESID 97 (Q): HA 4.252 4.252 4.252 -0.000
RESID 97 (Q): C 176.063 176.063 175.146 0.917
RESID 97 (Q): CA 55.957 55.957 55.560 0.397
RESID 97 (Q): CB 29.528 29.528 28.288 1.240
RESID 97 (Q): H 8.371 8.371 8.051 0.320
RESID 98 (G): N 110.498 110.498 108.760 1.738
RESID 98 (G): C 172.460 172.460 172.900 -0.440
RESID 98 (G): CA 44.936 44.936 44.906 0.030
RESID 98 (G): H 8.080 8.080 7.213 0.867
RESID 99 (E): N 119.919 119.919 121.206 -1.287
RESID 99 (E): HA 4.271 4.271 3.770 0.501
RESID 99 (E): C 176.605 176.605 174.873 1.732
RESID 99 (E): CA 56.508 56.508 57.339 -0.831
RESID 99 (E): CB 29.469 29.469 27.816 1.653
RESID 99 (E): H 8.004 8.004 8.533 -0.529
RESID 100 (N): HA 5.280 5.280 4.990 0.290
RESID 100 (N): CA 53.381 53.381 52.931 0.450
RESID 100 (N): CB 41.917 41.917 40.640 1.277
RESID 101 (C): N 121.118 121.118 120.821 0.297
RESID 101 (C): HA 5.490 5.490 4.838 0.652
RESID 101 (C): CA 59.338 59.338 56.416 2.922
RESID 101 (C): CB 43.778 43.778 30.786 12.992
RESID 101 (C): H 9.707 9.707 8.701 1.006
RESID 102 (V): HA 5.186 5.186 5.651 -0.465
RESID 102 (V): C 175.530 175.530 174.520 1.010
RESID 102 (V): CA 63.033 63.033 59.606 3.427
RESID 102 (V): CB 35.154 35.154 35.154 -0.000
RESID 103 (V): N 115.890 115.890 116.253 -0.363
RESID 103 (V): HA 5.348 5.348 5.131 0.217
RESID 103 (V): C 175.136 175.136 175.075 0.061
RESID 103 (V): CA 57.737 57.737 58.760 -1.023
RESID 103 (V): CB 35.134 35.134 35.017 0.117
RESID 103 (V): H 8.698 8.698 8.648 0.050
RESID 104 (L): N 124.477 124.477 124.126 0.351
RESID 104 (L): HA 4.976 4.976 5.146 -0.170
RESID 104 (L): C 176.248 176.248 176.299 -0.051
RESID 104 (L): CA 54.993 54.993 54.855 0.138
RESID 104 (L): CB 44.842 44.842 41.984 2.858
RESID 104 (L): H 9.453 9.453 9.117 0.337
RESID 105 (V): N 123.109 123.109 124.351 -1.242
RESID 105 (V): HA 5.015 5.015 4.833 0.182
RESID 105 (V): C 173.635 173.635 173.820 -0.185
RESID 105 (V): CA 61.233 61.233 59.162 2.071
RESID 105 (V): CB 36.634 36.634 36.243 0.390
RESID 105 (V): H 9.477 9.477 8.994 0.483
RESID 106 (Y): N 136.491 136.491 128.738 7.753
RESID 106 (Y): HA 4.465 4.465 4.328 0.137
RESID 106 (Y): C 175.009 175.009 174.312 0.697
RESID 106 (Y): CA 57.049 57.049 58.071 -1.022
RESID 106 (Y): CB 37.951 37.951 37.637 0.314
RESID 106 (Y): H 9.509 9.509 8.550 0.959
RESID 107 (N): N 124.433 124.433 125.721 -1.288
RESID 107 (N): HA 4.550 4.550 4.691 -0.141
RESID 107 (N): C 173.919 173.919 174.147 -0.228
RESID 107 (N): CA 52.609 52.609 53.243 -0.634
RESID 107 (N): CB 41.010 41.010 41.038 -0.028
RESID 107 (N): H 8.329 8.329 8.746 -0.417
RESID 108 (Q): N 119.681 119.681 123.760 -4.079
RESID 108 (Q): HA 3.654 3.654 4.020 -0.366
RESID 108 (Q): C 175.060 175.060 174.464 0.596
RESID 108 (Q): CA 57.606 57.606 56.962 0.644
RESID 108 (Q): CB 26.264 26.264 26.969 -0.705
RESID 108 (Q): H 8.558 8.558 8.730 -0.172
RESID 109 (D): N 109.712 109.712 114.280 -4.568
RESID 109 (D): HA 3.977 3.977 3.973 0.004
RESID 109 (D): C 174.354 174.354 174.119 0.235
RESID 109 (D): CA 55.199 55.199 54.687 0.512
RESID 109 (D): CB 40.026 40.026 40.358 -0.333
RESID 109 (D): H 8.199 8.199 8.453 -0.254
RESID 110 (K): N 115.590 115.590 113.713 1.877
RESID 110 (K): HA 4.552 4.552 4.398 0.154
RESID 110 (K): C 174.674 174.674 174.689 -0.015
RESID 110 (K): CA 55.469 55.469 54.290 1.179
RESID 110 (K): CB 35.589 35.589 35.307 0.282
RESID 110 (K): H 7.081 7.081 6.623 0.458
RESID 111 (W): N 122.248 122.248 122.325 -0.077
RESID 111 (W): HA 5.073 5.073 5.036 0.037
RESID 111 (W): C 175.920 175.920 176.630 -0.710
RESID 111 (W): CA 57.189 57.189 57.875 -0.686
RESID 111 (W): CB 30.869 30.869 30.253 0.616
RESID 111 (W): H 8.650 8.650 8.581 0.069
RESID 112 (A): N 124.184 124.184 123.618 0.566
RESID 112 (A): HA 4.168 4.168 4.547 -0.379
RESID 112 (A): C 174.995 174.995 175.204 -0.209
RESID 112 (A): CA 52.315 52.315 51.577 0.738
RESID 112 (A): CB 16.882 16.882 20.897 -4.015
RESID 112 (A): H 8.790 8.790 8.846 -0.056
RESID 113 (W): N 118.725 118.725 119.472 -0.747
RESID 113 (W): HA 6.156 6.156 5.575 0.581
RESID 113 (W): C 177.471 177.471 176.859 0.612
RESID 113 (W): CA 54.615 54.615 54.474 0.141
RESID 113 (W): CB 32.374 32.374 29.676 2.698
RESID 113 (W): H 8.969 8.969 8.873 0.096
RESID 114 (N): N 120.479 120.479 119.660 0.819
RESID 114 (N): HA 5.490 5.490 5.742 -0.252
RESID 114 (N): C 174.708 174.708 174.213 0.495
RESID 114 (N): CA 51.758 51.758 51.938 -0.180
RESID 114 (N): CB 42.018 42.018 42.722 -0.704
RESID 114 (N): H 9.518 9.518 9.003 0.515
RESID 115 (D): N 118.209 118.209 126.081 -7.872
RESID 115 (D): HA 5.871 5.871 5.092 0.779
RESID 115 (D): C 174.291 174.291 175.739 -1.448
RESID 115 (D): CA 52.187 52.187 54.984 -2.797
RESID 115 (D): CB 40.504 40.504 41.323 -0.819
RESID 115 (D): H 8.563 8.563 8.934 -0.371
RESID 116 (V): N 118.669 118.669 119.039 -0.370
RESID 116 (V): HA 4.895 4.895 4.805 0.090
RESID 116 (V): C 172.334 172.334 172.979 -0.645
RESID 116 (V): CA 58.281 58.281 58.327 -0.046
RESID 116 (V): CB 34.333 34.333 34.435 -0.102
RESID 116 (V): H 9.369 9.369 9.085 0.284
RESID 117 (P): HA 4.934 4.934 4.961 -0.027
RESID 117 (P): CA 63.076 63.076 62.346 0.730
RESID 117 (P): CB 32.359 32.359 31.879 0.480
RESID 118 (C): HA 4.450 4.450 4.479 -0.029
RESID 118 (C): C 175.583 175.583 175.866 -0.283
RESID 118 (C): CA 58.904 58.904 60.439 -1.535
RESID 118 (C): CB 43.841 43.841 27.360 16.481
RESID 119 (N): N 117.251 117.251 117.917 -0.666
RESID 119 (N): HA 4.913 4.913 4.896 0.017
RESID 119 (N): C 174.849 174.849 173.834 1.015
RESID 119 (N): CA 53.142 53.142 53.514 -0.372
RESID 119 (N): CB 37.076 37.076 37.612 -0.536
RESID 119 (N): H 8.411 8.411 8.575 -0.164
RESID 120 (F): N 123.415 123.415 121.567 1.848
RESID 120 (F): HA 4.546 4.546 4.846 -0.300
RESID 120 (F): C 173.156 173.156 173.947 -0.791
RESID 120 (F): CA 58.360 58.360 56.561 1.799
RESID 120 (F): CB 40.449 40.449 42.984 -2.535
RESID 120 (F): H 8.097 8.097 7.976 0.120
RESID 121 (E): N 119.143 119.143 126.322 -7.179
RESID 121 (E): HA 4.553 4.553 4.317 0.236
RESID 121 (E): C 174.732 174.732 175.058 -0.326
RESID 121 (E): CA 54.588 54.588 56.812 -2.224
RESID 121 (E): CB 30.420 30.420 29.428 0.992
RESID 121 (E): H 7.012 7.012 8.300 -1.288
RESID 122 (A): N 125.793 125.793 127.436 -1.643
RESID 122 (A): HA 4.471 4.471 4.612 -0.141
RESID 122 (A): C 177.616 177.616 175.463 2.153
RESID 122 (A): CA 51.243 51.243 50.582 0.661
RESID 122 (A): CB 20.602 20.602 22.266 -1.664
RESID 122 (A): H 8.441 8.441 8.790 -0.349
RESID 123 (S): N 115.420 115.420 114.546 0.874
RESID 123 (S): HA 4.522 4.522 5.631 -1.109
RESID 123 (S): C 172.514 172.514 174.857 -2.343
RESID 123 (S): CA 60.661 60.661 56.507 4.154
RESID 123 (S): CB 62.943 62.943 64.446 -1.503
RESID 123 (S): H 7.716 7.716 8.134 -0.418
RESID 124 (R): N 112.529 112.529 115.655 -3.126
RESID 124 (R): HA 5.490 5.490 5.156 0.334
RESID 124 (R): C 173.779 173.779 174.428 -0.649
RESID 124 (R): CA 55.939 55.939 55.304 0.635
RESID 124 (R): CB 31.925 31.925 34.055 -2.130
RESID 124 (R): H 8.840 8.840 9.066 -0.226
RESID 125 (I): N 116.525 116.525 119.924 -3.399
RESID 125 (I): HA 4.718 4.718 4.773 -0.055
RESID 125 (I): C 175.656 175.656 174.420 1.236
RESID 125 (I): CA 60.836 60.836 59.510 1.326
RESID 125 (I): CB 41.558 41.558 41.292 0.266
RESID 125 (I): H 6.989 6.989 8.226 -1.237
RESID 126 (C): N 123.910 123.910 127.255 -3.345
RESID 126 (C): HA 5.570 5.570 5.154 0.416
RESID 126 (C): C 173.662 173.662 173.462 0.200
RESID 126 (C): CA 51.840 51.840 57.428 -5.588
RESID 126 (C): CB 39.141 39.141 28.631 10.510
RESID 126 (C): H 8.288 8.288 9.148 -0.860
RESID 127 (K): N 124.170 124.170 129.814 -5.644
RESID 127 (K): HA 5.619 5.619 5.073 0.546
RESID 127 (K): C 174.637 174.637 175.296 -0.659
RESID 127 (K): CA 55.235 55.235 54.434 0.801
RESID 127 (K): CB 38.518 38.518 33.621 4.897
RESID 127 (K): H 9.681 9.681 9.423 0.258
RESID 128 (I): N 129.226 129.226 128.179 1.047
RESID 128 (I): HA 4.900 4.900 4.503 0.397
RESID 128 (I): C 172.463 172.463 173.579 -1.116
RESID 128 (I): CA 58.384 58.384 58.535 -0.151
RESID 128 (I): CB 43.888 43.888 39.549 4.339
RESID 128 (I): H 9.205 9.205 9.184 0.021
RESID 129 (P): HA 4.991 4.991 5.072 -0.081
RESID 129 (P): C 177.954 177.954 178.574 -0.620
RESID 129 (P): CA 62.624 62.624 62.265 0.359
RESID 129 (P): CB 32.501 32.501 32.179 0.322
RESID 130 (G): N 110.745 110.745 107.569 3.176
RESID 130 (G): C 175.022 175.022 174.786 0.236
RESID 130 (G): CA 46.256 46.256 45.581 0.675
RESID 130 (G): H 8.673 8.673 8.641 0.032
RESID 131 (T): N 112.246 112.246 115.351 -3.105
RESID 131 (T): HA 4.427 4.427 4.181 0.246
RESID 131 (T): C 175.259 175.259 175.998 -0.739
RESID 131 (T): CA 61.500 61.500 63.965 -2.465
RESID 131 (T): CB 69.998 69.998 68.883 1.115
RESID 131 (T): H 7.870 7.870 8.031 -0.161
RESID 132 (T): N 116.455 116.455 118.414 -1.959
RESID 132 (T): HA 4.281 4.281 3.975 0.306
RESID 132 (T): C 174.867 174.867 175.218 -0.351
RESID 132 (T): CA 62.453 62.453 66.649 -4.196
RESID 132 (T): CB 69.868 69.868 68.571 1.297
RESID 132 (T): H 8.120 8.120 7.542 0.578
RESID 133 (L): N 124.001 124.001 118.631 5.370
RESID 133 (L): HA 4.262 4.262 4.093 0.169
RESID 133 (L): C 177.365 177.365 178.364 -0.999
RESID 133 (L): CA 55.747 55.747 56.545 -0.798
RESID 133 (L): CB 42.322 42.322 41.552 0.770
RESID 133 (L): H 8.117 8.117 7.189 0.928
RESID 134 (N): N 119.222 119.222 117.194 2.028
RESID 134 (N): HA 4.621 4.621 4.595 0.026
RESID 134 (N): C 175.725 175.725 176.446 -0.721
RESID 134 (N): CA 53.625 53.625 55.249 -1.624
RESID 134 (N): CB 38.836 38.836 39.159 -0.323
RESID 134 (N): H 8.325 8.325 7.523 0.802
RESID 135 (A): N 123.649 123.649 123.577 0.072
RESID 135 (A): HA 4.129 4.129 4.642 -0.513
RESID 135 (A): C 179.061 179.061 176.960 2.101
RESID 135 (A): CA 53.932 53.932 51.065 2.867
RESID 135 (A): CB 18.939 18.939 17.231 1.708
RESID 135 (A): H 8.205 8.205 7.980 0.225
RESID 136 (E): N 119.187 119.187 120.482 -1.295
RESID 136 (E): HA 4.205 4.205 4.024 0.181
RESID 136 (E): C 177.504 177.504 178.596 -1.092
RESID 136 (E): CA 57.879 57.879 59.374 -1.495
RESID 136 (E): CB 29.646 29.646 28.897 0.749
RESID 136 (E): H 8.349 8.349 7.815 0.534
RESID 137 (N): N 118.988 118.988 118.246 0.742
RESID 137 (N): HA 4.637 4.637 4.664 -0.027
RESID 137 (N): C 176.785 176.785 177.461 -0.676
RESID 137 (N): CA 54.474 54.474 55.637 -1.163
RESID 137 (N): CB 38.709 38.709 38.432 0.277
RESID 137 (N): H 8.259 8.259 8.282 -0.023
RESID 138 (L): N 121.438 121.438 121.394 0.044
RESID 138 (L): HA 4.135 4.135 4.065 0.070
RESID 138 (L): C 178.872 178.872 178.479 0.393
RESID 138 (L): CA 56.927 56.927 58.332 -1.405
RESID 138 (L): CB 42.001 42.001 41.324 0.677
RESID 138 (L): H 8.084 8.084 7.722 0.362
RESID 139 (Y): N 120.558 120.558 118.997 1.561
RESID 139 (Y): HA 4.286 4.286 4.294 -0.008
RESID 139 (Y): C 177.587 177.587 177.962 -0.375
RESID 139 (Y): CA 60.145 60.145 61.004 -0.859
RESID 139 (Y): CB 38.366 38.366 38.982 -0.616
RESID 139 (Y): H 8.130 8.130 8.362 -0.232
RESID 140 (F): N 120.508 120.508 121.217 -0.709
RESID 140 (F): HA 4.355 4.355 4.166 0.189
RESID 140 (F): C 177.425 177.425 176.456 0.969
RESID 140 (F): CA 59.630 59.630 60.824 -1.194
RESID 140 (F): CB 39.252 39.252 39.068 0.184
RESID 140 (F): H 8.275 8.275 8.403 -0.128
RESID 141 (Q): N 119.274 119.274 117.299 1.975
RESID 141 (Q): HA 4.113 4.113 4.082 0.031
RESID 141 (Q): C 176.976 176.976 175.859 1.117
RESID 141 (Q): CA 57.363 57.363 56.453 0.910
RESID 141 (Q): CB 29.028 29.028 29.120 -0.092
RESID 141 (Q): H 8.250 8.250 7.775 0.475
N HA C CA CB H
RESID 3 (C): 3.118 0.648 -1.749 -3.378 12.213 0.206
RESID 5 (I): ----- -0.173 1.129 0.924 2.617 -----
RESID 6 (D): -6.383 -0.454 ----- ----- ----- -0.045
RESID 7 (W): -2.017 0.114 -0.260 -0.513 -0.050 0.435
RESID 8 (R): -5.130 0.365 0.061 -0.381 2.989 0.301
RESID 9 (A): -2.269 0.331 0.493 0.359 2.942 0.402
RESID 10 (F): -6.074 -0.607 -0.235 0.386 -1.924 -0.923
RESID 11 (Q): 2.034 -0.090 0.195 -0.630 -1.578 0.363
RESID 12 (S): -0.133 -0.406 0.720 1.412 -2.607 -0.049
RESID 13 (N): -1.453 0.282 1.162 -0.036 1.216 0.121
RESID 14 (C): 0.675 0.723 0.764 -3.940 16.334 -0.225
RESID 15 (Y): 0.104 0.353 2.105 1.834 3.137 0.542
RESID 16 (F): -0.274 0.104 0.313 -1.388 -2.582 -0.382
RESID 17 (P): ----- 0.323 0.231 -0.432 -0.147 -----
RESID 18 (L): 1.736 -0.053 -0.011 0.889 0.166 -0.163
RESID 19 (T): -3.633 0.312 1.415 1.284 0.593 -0.248
RESID 20 (D): -1.369 -0.198 -1.312 -1.898 -2.054 0.799
RESID 21 (N): 0.093 0.115 2.133 0.563 1.882 -0.394
RESID 22 (K): -1.746 -0.006 0.593 1.013 2.355 0.487
RESID 23 (T): -5.583 0.470 2.356 1.393 1.788 -1.208
RESID 24 (W): 2.944 -0.923 0.385 3.229 1.127 -0.431
RESID 25 (A): -0.791 -0.075 2.508 0.616 0.229 1.498
RESID 26 (E): -1.890 0.171 0.595 -1.210 0.925 -0.386
RESID 27 (S): 6.598 -0.229 -2.098 1.311 -0.096 0.435
RESID 28 (E): 1.200 0.475 0.405 -1.153 -2.502 0.090
RESID 29 (R): 3.220 -0.159 1.013 2.547 0.556 0.342
RESID 30 (N): 1.420 -0.177 2.215 2.177 0.770 -0.283
RESID 31 (C): -0.379 -0.081 2.008 -4.395 5.875 0.494
RESID 32 (S): 5.043 0.534 2.359 0.864 0.924 0.135
RESID 33 (G): 1.377 ----- -0.234 -0.551 ----- -0.171
RESID 34 (M): -2.245 0.184 -0.358 0.003 1.393 -0.292
RESID 35 (G): -0.318 ----- 0.097 0.422 ----- 0.002
RESID 36 (A): 1.240 0.331 -0.271 -1.432 3.115 0.761
RESID 37 (H): -3.188 0.108 0.720 -0.491 1.024 -0.150
RESID 38 (L): 2.222 0.248 1.541 1.113 1.175 1.068
RESID 39 (M): -1.864 -0.600 -0.425 3.760 2.728 -0.054
RESID 40 (T): 0.475 -0.549 -0.526 0.514 1.761 -1.604
RESID 41 (I): ----- 0.090 -1.205 -2.501 0.911 -----
RESID 42 (S): 0.357 0.212 0.068 0.771 0.157 -0.323
RESID 43 (T): -3.628 0.052 -0.592 -1.018 1.308 -0.562
RESID 44 (E): 0.593 -0.602 -0.067 -0.300 0.374 0.401
RESID 45 (A): -2.614 -0.190 0.422 0.082 0.335 -0.191
RESID 46 (E): -0.382 -0.369 -0.885 -0.409 1.113 -0.053
RESID 47 (Q): 0.472 -0.195 -1.918 0.912 1.565 -0.628
RESID 48 (N): -2.320 -0.067 -0.181 -1.008 -0.929 0.285
RESID 49 (F): 0.861 -0.272 -0.125 -0.566 -0.891 -0.180
RESID 50 (I): -4.813 -0.317 0.058 -3.023 1.315 -1.072
RESID 51 (I): -0.734 -0.105 0.318 1.206 0.642 -0.298
RESID 52 (Q): -0.675 -0.223 -0.143 0.070 0.033 -0.811
RESID 53 (F): -1.144 0.227 -0.646 -2.212 -0.669 -0.223
RESID 54 (L): -1.927 0.160 -0.634 -0.175 0.070 -0.499
RESID 55 (D): -0.145 0.193 0.564 -1.675 -0.024 0.317
RESID 56 (R): -0.056 -0.011 1.389 1.894 1.005 -0.022
RESID 57 (R): 3.621 -0.111 1.480 1.194 -1.128 0.700
RESID 58 (L): -2.924 0.153 0.320 0.537 0.496 0.751
RESID 59 (S): 1.869 0.219 -1.091 0.266 0.759 0.186
RESID 60 (Y): -5.281 -0.619 -0.152 -0.401 2.036 -0.498
RESID 61 (F): 1.502 0.663 -0.305 0.223 1.530 0.430
RESID 62 (L): -7.497 0.114 1.850 -1.915 1.865 -0.315
RESID 63 (G): -3.212 ----- -0.985 2.840 ----- -0.168
RESID 64 (L): 7.589 -0.535 ----- 0.887 -2.006 -1.293
RESID 65 (R): 6.627 0.557 0.515 0.329 0.931 -0.056
RESID 66 (D): 4.416 -0.177 1.245 -0.439 -2.088 0.217
RESID 67 (E): -4.215 -0.415 -0.940 1.941 1.119 -0.052
RESID 68 (N): -9.054 0.479 0.715 -1.315 2.300 -0.868
RESID 69 (A): 2.830 -0.219 0.095 0.513 -0.491 -0.183
RESID 70 (K): -6.371 -0.097 0.385 -0.447 -0.900 -1.143
RESID 71 (G): ----- ----- 1.079 0.237 ----- -----
RESID 72 (Q): 6.276 -0.125 -1.033 0.168 -0.729 -0.633
RESID 73 (W): -4.811 -0.479 0.142 -1.784 -0.494 -1.995
RESID 74 (R): -1.411 -0.041 2.168 -0.772 -0.417 0.516
RESID 75 (W): 4.945 0.625 2.879 -2.767 0.990 -0.215
RESID 76 (V): ----- 0.238 -0.878 -0.088 -0.186 -----
RESID 77 (D): 0.467 -0.839 0.468 -0.630 0.240 -0.477
RESID 78 (Q): -10.992 0.179 1.177 -0.628 -1.835 -0.485
RESID 79 (T): 1.756 -0.074 0.068 -0.019 0.687 0.061
RESID 80 (P): ----- -0.120 0.166 0.893 -0.265 -----
RESID 81 (F): 2.341 0.409 -0.022 -1.208 -0.298 0.928
RESID 82 (N): 4.839 0.104 0.777 -2.280 0.070 0.977
RESID 83 (P): ----- -0.402 -0.487 -0.427 0.332 -----
RESID 84 (R): -4.336 0.057 0.925 -0.437 0.248 -0.600
RESID 85 (R): 5.345 0.297 -0.349 -0.758 -0.695 0.057
RESID 86 (V): -10.288 0.784 ----- -2.096 1.451 -0.673
RESID 87 (F): ----- -0.118 -0.744 0.203 -0.001 -----
RESID 88 (W): -3.946 -0.233 1.884 0.237 0.766 -1.176
RESID 89 (H): 5.291 -0.187 -0.335 -0.843 1.347 0.149
RESID 90 (K): 3.289 -0.179 2.175 0.596 -0.642 -0.625
RESID 91 (N): -1.287 -0.470 -0.564 2.235 -1.921 0.516
RESID 92 (E): -3.452 -0.143 -3.149 -1.444 1.287 -0.493
RESID 95 (N): ----- -0.430 0.491 0.427 0.113 -----
RESID 96 (S): -3.996 0.150 0.011 -1.120 0.838 -1.298
RESID 97 (Q): -2.602 -0.000 0.917 0.397 1.240 0.320
RESID 98 (G): 1.738 ----- -0.440 0.030 ----- 0.867
RESID 99 (E): -1.287 0.501 1.732 -0.831 1.653 -0.529
RESID 100 (N): ----- 0.290 ----- 0.450 1.277 -----
RESID 101 (C): 0.297 0.652 ----- 2.922 12.992 1.006
RESID 102 (V): ----- -0.465 1.010 3.427 -0.000 -----
RESID 103 (V): -0.363 0.217 0.061 -1.023 0.117 0.050
RESID 104 (L): 0.351 -0.170 -0.051 0.138 2.858 0.337
RESID 105 (V): -1.242 0.182 -0.185 2.071 0.390 0.483
RESID 106 (Y): 7.753 0.137 0.697 -1.022 0.314 0.959
RESID 107 (N): -1.288 -0.141 -0.228 -0.634 -0.028 -0.417
RESID 108 (Q): -4.079 -0.366 0.596 0.644 -0.705 -0.172
RESID 109 (D): -4.568 0.004 0.235 0.512 -0.333 -0.254
RESID 110 (K): 1.877 0.154 -0.015 1.179 0.282 0.458
RESID 111 (W): -0.077 0.037 -0.710 -0.686 0.616 0.069
RESID 112 (A): 0.566 -0.379 -0.209 0.738 -4.015 -0.056
RESID 113 (W): -0.747 0.581 0.612 0.141 2.698 0.096
RESID 114 (N): 0.819 -0.252 0.495 -0.180 -0.704 0.515
RESID 115 (D): -7.872 0.779 -1.448 -2.797 -0.819 -0.371
RESID 116 (V): -0.370 0.090 -0.645 -0.046 -0.102 0.284
RESID 117 (P): ----- -0.027 ----- 0.730 0.480 -----
RESID 118 (C): ----- -0.029 -0.283 -1.535 16.481 -----
RESID 119 (N): -0.666 0.017 1.015 -0.372 -0.536 -0.164
RESID 120 (F): 1.848 -0.300 -0.791 1.799 -2.535 0.120
RESID 121 (E): -7.179 0.236 -0.326 -2.224 0.992 -1.288
RESID 122 (A): -1.643 -0.141 2.153 0.661 -1.664 -0.349
RESID 123 (S): 0.874 -1.109 -2.343 4.154 -1.503 -0.418
RESID 124 (R): -3.126 0.334 -0.649 0.635 -2.130 -0.226
RESID 125 (I): -3.399 -0.055 1.236 1.326 0.266 -1.237
RESID 126 (C): -3.345 0.416 0.200 -5.588 10.510 -0.860
RESID 127 (K): -5.644 0.546 -0.659 0.801 4.897 0.258
RESID 128 (I): 1.047 0.397 -1.116 -0.151 4.339 0.021
RESID 129 (P): ----- -0.081 -0.620 0.359 0.322 -----
RESID 130 (G): 3.176 ----- 0.236 0.675 ----- 0.032
RESID 131 (T): -3.105 0.246 -0.739 -2.465 1.115 -0.161
RESID 132 (T): -1.959 0.306 -0.351 -4.196 1.297 0.578
RESID 133 (L): 5.370 0.169 -0.999 -0.798 0.770 0.928
RESID 134 (N): 2.028 0.026 -0.721 -1.624 -0.323 0.802
RESID 135 (A): 0.072 -0.513 2.101 2.867 1.708 0.225
RESID 136 (E): -1.295 0.181 -1.092 -1.495 0.749 0.534
RESID 137 (N): 0.742 -0.027 -0.676 -1.163 0.277 -0.023
RESID 138 (L): 0.044 0.070 0.393 -1.405 0.677 0.362
RESID 139 (Y): 1.561 -0.008 -0.375 -0.859 -0.616 -0.232
RESID 140 (F): -0.709 0.189 0.969 -1.194 0.184 -0.128
RESID 141 (Q): 1.975 0.031 1.117 0.910 -0.092 0.475
DATA CS_STAT_INFO N RMS: 3.623 ppm Count: 122 Average Difference: 0.606 +/- 3.587 ppm
DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 143 Average Difference: -0.016 +/- 0.352 ppm
DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 131 Average Difference: -0.185 +/- 1.088 ppm
DATA CS_STAT_INFO CA RMS: 1.603 ppm Count: 136 Average Difference: 0.102 +/- 1.606 ppm
DATA CS_STAT_INFO CB RMS: 3.132 ppm Count: 130 Average Difference: -0.932 +/- 3.002 ppm
DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 122 Average Difference: 0.059 +/- 0.602 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 2 (V): HA 3.787 3.787 3.913 -0.126
RESID 2 (V): C 172.250 172.250 175.141 -2.891
RESID 2 (V): CA 61.294 61.294 63.370 -2.076
RESID 2 (V): CB 33.708 33.708 31.291 2.417
RESID 3 (C): N 121.988 121.988 124.715 -2.727
RESID 3 (C): HA 5.205 5.205 4.636 0.569
RESID 3 (C): C 171.993 171.993 172.497 -0.504
RESID 3 (C): CA 52.044 52.044 56.285 -4.241
RESID 3 (C): CB 39.461 39.461 29.620 9.841
RESID 3 (C): H 8.628 8.628 8.427 0.201
RESID 5 (I): HA 3.823 3.823 3.908 -0.085
RESID 5 (I): C 176.622 176.622 176.846 -0.224
RESID 5 (I): CA 63.300 63.300 63.158 0.142
RESID 5 (I): CB 38.044 38.044 37.694 0.350
RESID 6 (D): N 117.894 117.894 124.099 -6.205
RESID 6 (D): HA 4.344 4.344 4.437 -0.093
RESID 6 (D): H 8.606 8.606 8.564 0.042
RESID 7 (W): N 120.564 120.564 120.380 0.184
RESID 7 (W): HA 4.690 4.690 4.729 -0.039
RESID 7 (W): C 176.415 176.415 176.887 -0.472
RESID 7 (W): CA 58.038 58.038 58.664 -0.626
RESID 7 (W): CB 28.771 28.771 28.966 -0.195
RESID 7 (W): H 8.208 8.208 7.717 0.491
RESID 8 (R): N 119.872 119.872 126.157 -6.285
RESID 8 (R): HA 4.686 4.686 4.272 0.414
RESID 8 (R): C 176.146 176.146 176.159 -0.013
RESID 8 (R): CA 53.941 53.941 54.658 -0.717
RESID 8 (R): CB 31.563 31.563 29.273 2.290
RESID 8 (R): H 9.456 9.456 9.007 0.449
RESID 9 (A): N 127.265 127.265 129.521 -2.256
RESID 9 (A): HA 5.391 5.391 4.764 0.627
RESID 9 (A): C 176.927 176.927 176.513 0.414
RESID 9 (A): CA 52.010 52.010 51.906 0.104
RESID 9 (A): CB 22.663 22.663 19.424 3.239
RESID 9 (A): H 8.819 8.819 8.358 0.461
RESID 10 (F): N 120.450 120.450 127.523 -7.073
RESID 10 (F): HA 4.194 4.194 4.710 -0.516
RESID 10 (F): C 174.606 174.606 174.948 -0.342
RESID 10 (F): CA 58.526 58.526 57.639 0.887
RESID 10 (F): CB 40.861 40.861 41.466 -0.605
RESID 10 (F): H 8.202 8.202 9.123 -0.921
RESID 11 (Q): N 126.391 126.391 123.863 2.528
RESID 11 (Q): HA 3.461 3.461 3.594 -0.133
RESID 11 (Q): C 175.859 175.859 175.947 -0.088
RESID 11 (Q): CA 57.252 57.252 58.160 -0.908
RESID 11 (Q): CB 25.962 25.962 27.008 -1.046
RESID 11 (Q): H 8.872 8.872 8.661 0.211
RESID 12 (S): N 113.087 113.087 112.745 0.342
RESID 12 (S): HA 4.252 4.252 4.622 -0.370
RESID 12 (S): C 173.339 173.339 173.887 -0.548
RESID 12 (S): CA 59.795 59.795 58.983 0.812
RESID 12 (S): CB 62.943 62.943 65.496 -2.553
RESID 12 (S): H 8.189 8.189 8.271 -0.082
RESID 13 (N): N 118.336 118.336 118.814 -0.478
RESID 13 (N): HA 5.256 5.256 5.101 0.155
RESID 13 (N): C 174.330 174.330 173.746 0.584
RESID 13 (N): CA 52.342 52.342 52.500 -0.158
RESID 13 (N): CB 43.458 43.458 41.259 2.199
RESID 13 (N): H 8.242 8.242 7.822 0.420
RESID 14 (C): N 118.315 118.315 116.859 1.456
RESID 14 (C): HA 5.861 5.861 5.369 0.492
RESID 14 (C): C 174.314 174.314 173.642 0.672
RESID 14 (C): CA 53.685 53.685 58.016 -4.331
RESID 14 (C): CB 44.019 44.019 29.558 14.461
RESID 14 (C): H 8.592 8.592 8.614 -0.022
RESID 15 (Y): N 121.588 121.588 121.420 0.168
RESID 15 (Y): HA 5.777 5.777 5.576 0.201
RESID 15 (Y): C 176.333 176.333 174.834 1.499
RESID 15 (Y): CA 57.616 57.616 55.865 1.751
RESID 15 (Y): CB 44.583 44.583 40.964 3.619
RESID 15 (Y): H 9.947 9.947 9.471 0.476
RESID 16 (F): N 121.989 121.989 124.076 -2.087
RESID 16 (F): HA 4.911 4.911 4.700 0.211
RESID 16 (F): C 172.937 172.937 172.842 0.095
RESID 16 (F): CA 53.398 53.398 53.955 -0.557
RESID 16 (F): CB 40.070 40.070 41.821 -1.750
RESID 16 (F): H 8.717 8.717 9.158 -0.441
RESID 17 (P): HA 5.116 5.116 4.740 0.376
RESID 17 (P): C 175.445 175.445 175.221 0.224
RESID 17 (P): CA 61.488 61.488 61.805 -0.317
RESID 17 (P): CB 31.991 31.991 32.124 -0.133
RESID 18 (L): N 126.062 126.062 125.283 0.779
RESID 18 (L): HA 4.681 4.681 4.639 0.042
RESID 18 (L): C 177.391 177.391 177.753 -0.362
RESID 18 (L): CA 55.360 55.360 54.227 1.133
RESID 18 (L): CB 45.482 45.482 44.485 0.997
RESID 18 (L): H 9.054 9.054 9.190 -0.136
RESID 19 (T): N 109.256 109.256 113.333 -4.077
RESID 19 (T): HA 4.612 4.612 4.226 0.386
RESID 19 (T): C 175.613 175.613 174.696 0.917
RESID 19 (T): CA 62.236 62.236 62.347 -0.111
RESID 19 (T): CB 69.530 69.530 69.059 0.471
RESID 19 (T): H 8.303 8.303 8.682 -0.379
RESID 20 (D): N 121.645 121.645 122.198 -0.553
RESID 20 (D): HA 4.457 4.457 4.464 -0.007
RESID 20 (D): C 174.684 174.684 175.226 -0.542
RESID 20 (D): CA 53.118 53.118 54.211 -1.093
RESID 20 (D): CB 40.069 40.069 41.634 -1.565
RESID 20 (D): H 8.834 8.834 8.005 0.829
RESID 21 (N): N 118.648 118.648 122.183 -3.535
RESID 21 (N): HA 4.646 4.646 4.899 -0.253
RESID 21 (N): C 176.542 176.542 174.487 2.055
RESID 21 (N): CA 53.452 53.452 53.498 -0.046
RESID 21 (N): CB 39.453 39.453 39.221 0.232
RESID 21 (N): H 8.113 8.113 8.604 -0.491
RESID 22 (K): N 122.470 122.470 126.112 -3.642
RESID 22 (K): HA 4.856 4.856 4.833 0.023
RESID 22 (K): C 176.711 176.711 175.230 1.481
RESID 22 (K): CA 55.665 55.665 53.666 2.000
RESID 22 (K): CB 39.539 39.539 36.681 2.858
RESID 22 (K): H 8.794 8.794 8.859 -0.065
RESID 23 (T): N 109.009 109.009 115.329 -6.320
RESID 23 (T): HA 5.647 5.647 5.125 0.522
RESID 23 (T): C 178.411 178.411 175.766 2.645
RESID 23 (T): CA 61.773 61.773 60.752 1.021
RESID 23 (T): CB 71.820 71.820 69.891 1.929
RESID 23 (T): H 8.250 8.250 8.175 0.075
RESID 24 (W): N 126.345 126.345 123.951 2.394
RESID 24 (W): HA 3.030 3.030 3.575 -0.545
RESID 24 (W): C 178.204 178.204 176.819 1.385
RESID 24 (W): CA 64.581 64.581 62.736 1.845
RESID 24 (W): CB 30.654 30.654 29.229 1.425
RESID 24 (W): H 8.279 8.279 8.768 -0.489
RESID 25 (A): N 119.965 119.965 120.260 -0.295
RESID 25 (A): HA 3.948 3.948 3.991 -0.043
RESID 25 (A): C 182.089 182.089 179.828 2.261
RESID 25 (A): CA 55.890 55.890 55.048 0.842
RESID 25 (A): CB 18.255 18.255 18.168 0.087
RESID 25 (A): H 9.634 9.634 8.083 1.551
RESID 26 (E): N 116.492 116.492 118.368 -1.876
RESID 26 (E): HA 4.063 4.063 4.052 0.011
RESID 26 (E): C 179.756 179.756 179.174 0.582
RESID 26 (E): CA 58.295 58.295 58.172 0.123
RESID 26 (E): CB 30.483 30.483 28.867 1.616
RESID 26 (E): H 7.392 7.392 7.985 -0.593
RESID 27 (S): N 121.197 121.197 116.313 4.884
RESID 27 (S): HA 3.855 3.855 4.083 -0.228
RESID 27 (S): C 174.299 174.299 176.233 -1.934
RESID 27 (S): CA 63.344 63.344 62.667 0.677
RESID 27 (S): CB 62.329 62.329 62.765 -0.436
RESID 27 (S): H 8.596 8.596 8.520 0.076
RESID 28 (E): N 124.173 124.173 119.163 5.010
RESID 28 (E): HA 4.268 4.268 3.988 0.280
RESID 28 (E): C 178.856 178.856 178.018 0.838
RESID 28 (E): CA 58.199 58.199 57.670 0.529
RESID 28 (E): CB 26.900 26.900 29.023 -2.123
RESID 28 (E): H 8.133 8.133 7.413 0.720
RESID 29 (R): N 120.498 120.498 117.894 2.604
RESID 29 (R): HA 4.043 4.043 4.121 -0.078
RESID 29 (R): C 179.339 179.339 177.746 1.593
RESID 29 (R): CA 59.691 59.691 58.890 0.801
RESID 29 (R): CB 30.235 30.235 30.510 -0.275
RESID 29 (R): H 7.962 7.962 7.574 0.388
RESID 30 (N): N 119.000 119.000 116.513 2.487
RESID 30 (N): HA 4.447 4.447 4.723 -0.276
RESID 30 (N): C 178.153 178.153 175.804 2.349
RESID 30 (N): CA 57.650 57.650 54.719 2.931
RESID 30 (N): CB 40.436 40.436 40.180 0.256
RESID 30 (N): H 7.960 7.960 7.834 0.126
RESID 31 (C): N 116.301 116.301 117.196 -0.895
RESID 31 (C): HA 4.481 4.481 4.770 -0.289
RESID 31 (C): C 178.072 178.072 175.987 2.085
RESID 31 (C): CA 56.410 56.410 59.081 -2.671
RESID 31 (C): CB 34.709 34.709 28.502 6.207
RESID 31 (C): H 8.477 8.477 8.360 0.117
RESID 32 (S): N 119.834 119.834 114.691 5.143
RESID 32 (S): HA 4.700 4.700 4.458 0.242
RESID 32 (S): C 179.062 179.062 176.805 2.257
RESID 32 (S): CA 61.663 61.663 61.428 0.235
RESID 32 (S): CB 62.655 62.655 62.381 0.274
RESID 32 (S): H 9.206 9.206 9.051 0.155
RESID 33 (G): N 111.632 111.632 109.752 1.880
RESID 33 (G): C 174.861 174.861 175.149 -0.288
RESID 33 (G): CA 46.667 46.667 47.241 -0.574
RESID 33 (G): H 8.053 8.053 8.402 -0.349
RESID 34 (M): N 116.998 116.998 119.675 -2.677
RESID 34 (M): HA 4.596 4.596 4.524 0.072
RESID 34 (M): C 175.356 175.356 175.903 -0.547
RESID 34 (M): CA 54.887 54.887 54.582 0.305
RESID 34 (M): CB 33.959 33.959 32.261 1.698
RESID 34 (M): H 7.441 7.441 7.766 -0.325
RESID 35 (G): N 106.474 106.474 107.935 -1.461
RESID 35 (G): C 173.112 173.112 173.037 0.075
RESID 35 (G): CA 45.401 45.401 44.920 0.480
RESID 35 (G): H 7.807 7.807 7.905 -0.098
RESID 36 (A): N 121.833 121.833 120.670 1.163
RESID 36 (A): HA 4.702 4.702 5.025 -0.323
RESID 36 (A): C 174.285 174.285 175.384 -1.099
RESID 36 (A): CA 49.721 49.721 50.919 -1.198
RESID 36 (A): CB 24.662 24.662 22.214 2.448
RESID 36 (A): H 7.693 7.693 7.112 0.581
RESID 37 (H): N 111.683 111.683 115.994 -4.311
RESID 37 (H): HA 5.131 5.131 5.201 -0.070
RESID 37 (H): C 175.351 175.351 174.205 1.146
RESID 37 (H): CA 54.573 54.573 55.488 -0.915
RESID 37 (H): CB 34.971 34.971 34.460 0.511
RESID 37 (H): H 8.078 8.078 9.052 -0.974
RESID 38 (L): N 123.260 123.260 121.919 1.341
RESID 38 (L): HA 4.773 4.773 4.373 0.400
RESID 38 (L): C 179.180 179.180 177.287 1.893
RESID 38 (L): CA 56.366 56.366 55.584 0.782
RESID 38 (L): CB 43.656 43.656 42.767 0.889
RESID 38 (L): H 9.964 9.964 8.484 1.480
RESID 39 (M): N 119.511 119.511 122.911 -3.400
RESID 39 (M): HA 3.855 3.855 4.632 -0.777
RESID 39 (M): C 174.874 174.874 175.089 -0.215
RESID 39 (M): CA 58.789 58.789 56.577 2.212
RESID 39 (M): CB 34.405 34.405 33.452 0.953
RESID 39 (M): H 8.409 8.409 8.790 -0.381
RESID 40 (T): N 123.771 123.771 117.879 5.892
RESID 40 (T): HA 4.013 4.013 4.502 -0.489
RESID 40 (T): C 172.936 172.936 173.913 -0.977
RESID 40 (T): CA 59.869 59.869 59.117 0.752
RESID 40 (T): CB 70.587 70.587 69.719 0.868
RESID 40 (T): H 6.822 6.822 8.290 -1.468
RESID 41 (I): HA 4.249 4.249 4.036 0.213
RESID 41 (I): C 174.349 174.349 176.119 -1.770
RESID 41 (I): CA 59.757 59.757 62.274 -2.517
RESID 41 (I): CB 38.571 38.571 36.806 1.765
RESID 42 (S): N 122.113 122.113 122.822 -0.709
RESID 42 (S): HA 4.647 4.647 4.459 0.188
RESID 42 (S): C 174.502 174.502 174.349 0.153
RESID 42 (S): CA 59.768 59.768 59.757 0.011
RESID 42 (S): CB 64.720 64.720 64.912 -0.192
RESID 42 (S): H 9.230 9.230 9.430 -0.200
RESID 43 (T): N 108.516 108.516 110.906 -2.390
RESID 43 (T): HA 4.807 4.807 4.731 0.076
RESID 43 (T): C 173.812 173.812 174.535 -0.723
RESID 43 (T): CA 59.249 59.249 60.169 -0.920
RESID 43 (T): CB 73.128 73.128 72.302 0.826
RESID 43 (T): H 7.559 7.559 7.411 0.148
RESID 44 (E): N 123.057 123.057 124.020 -0.963
RESID 44 (E): HA 3.449 3.449 4.173 -0.724
RESID 44 (E): C 178.262 178.262 178.033 0.229
RESID 44 (E): CA 59.329 59.329 59.907 -0.578
RESID 44 (E): CB 29.442 29.442 28.886 0.556
RESID 44 (E): H 9.377 9.377 9.092 0.285
RESID 45 (A): N 119.910 119.910 121.978 -2.068
RESID 45 (A): HA 4.050 4.050 4.211 -0.161
RESID 45 (A): C 180.096 180.096 179.568 0.528
RESID 45 (A): CA 55.180 55.180 55.019 0.161
RESID 45 (A): CB 18.267 18.267 18.093 0.174
RESID 45 (A): H 8.328 8.328 8.554 -0.226
RESID 46 (E): N 118.861 118.861 118.825 0.036
RESID 46 (E): HA 3.612 3.612 2.505 1.107
RESID 46 (E): C 177.452 177.452 178.133 -0.681
RESID 46 (E): CA 59.284 59.284 58.943 0.341
RESID 46 (E): CB 30.513 30.513 28.892 1.621
RESID 46 (E): H 7.852 7.852 7.658 0.194
RESID 47 (Q): N 119.473 119.473 118.787 0.686
RESID 47 (Q): HA 3.687 3.687 3.681 0.006
RESID 47 (Q): C 176.429 176.429 177.926 -1.497
RESID 47 (Q): CA 59.908 59.908 58.920 0.988
RESID 47 (Q): CB 29.976 29.976 28.353 1.623
RESID 47 (Q): H 7.054 7.054 7.556 -0.502
RESID 48 (N): N 115.182 115.182 117.268 -2.086
RESID 48 (N): HA 4.213 4.213 4.207 0.006
RESID 48 (N): C 176.986 176.986 177.273 -0.287
RESID 48 (N): CA 55.029 55.029 56.206 -1.177
RESID 48 (N): CB 37.558 37.558 38.455 -0.897
RESID 48 (N): H 8.416 8.416 7.962 0.454
RESID 49 (F): N 118.413 118.413 116.172 2.241
RESID 49 (F): HA 3.979 3.979 4.302 -0.323
RESID 49 (F): C 177.254 177.254 177.710 -0.456
RESID 49 (F): CA 60.162 60.162 60.698 -0.536
RESID 49 (F): CB 38.083 38.083 39.544 -1.461
RESID 49 (F): H 7.473 7.473 7.994 -0.521
RESID 50 (I): N 117.601 117.601 121.920 -4.319
RESID 50 (I): HA 3.541 3.541 3.971 -0.430
RESID 50 (I): C 176.891 176.891 176.178 0.713
RESID 50 (I): CA 59.652 59.652 62.090 -2.438
RESID 50 (I): CB 39.209 39.209 38.261 0.948
RESID 50 (I): H 7.020 7.020 7.731 -0.711
RESID 51 (I): N 114.824 114.824 115.824 -1.000
RESID 51 (I): HA 2.893 2.893 3.133 -0.240
RESID 51 (I): C 177.092 177.092 176.227 0.865
RESID 51 (I): CA 64.204 64.204 62.919 1.285
RESID 51 (I): CB 36.920 36.920 36.125 0.795
RESID 51 (I): H 7.216 7.216 7.626 -0.410
RESID 52 (Q): N 116.767 116.767 118.747 -1.980
RESID 52 (Q): HA 3.770 3.770 4.037 -0.267
RESID 52 (Q): C 176.442 176.442 176.316 0.126
RESID 52 (Q): CA 57.270 57.270 57.548 -0.278
RESID 52 (Q): CB 29.020 29.020 28.763 0.257
RESID 52 (Q): H 6.416 6.416 7.258 -0.842
RESID 53 (F): N 115.400 115.400 118.269 -2.869
RESID 53 (F): HA 4.577 4.577 4.500 0.077
RESID 53 (F): C 174.993 174.993 175.994 -1.001
RESID 53 (F): CA 56.895 56.895 59.192 -2.297
RESID 53 (F): CB 39.533 39.533 40.213 -0.680
RESID 53 (F): H 7.216 7.216 7.363 -0.147
RESID 54 (L): N 118.096 118.096 120.606 -2.510
RESID 54 (L): HA 4.091 4.091 4.047 0.044
RESID 54 (L): C 175.467 175.467 176.036 -0.569
RESID 54 (L): CA 53.571 53.571 54.444 -0.873
RESID 54 (L): CB 41.707 41.707 41.705 0.002
RESID 54 (L): H 6.668 6.668 7.536 -0.868
RESID 55 (D): N 123.723 123.723 122.370 1.353
RESID 55 (D): HA 4.815 4.815 4.698 0.117
RESID 55 (D): C 177.896 177.896 176.999 0.897
RESID 55 (D): CA 53.098 53.098 54.263 -1.165
RESID 55 (D): CB 42.662 42.662 43.019 -0.357
RESID 55 (D): H 8.687 8.687 8.519 0.168
RESID 56 (R): N 124.370 124.370 124.163 0.207
RESID 56 (R): HA 4.310 4.310 3.887 0.423
RESID 56 (R): C 178.201 178.201 176.002 2.199
RESID 56 (R): CA 58.958 58.958 56.221 2.736
RESID 56 (R): CB 30.578 30.578 28.380 2.198
RESID 56 (R): H 8.758 8.758 8.636 0.122
RESID 57 (R): N 120.411 120.411 116.133 4.278
RESID 57 (R): HA 4.294 4.294 4.402 -0.108
RESID 57 (R): C 177.064 177.064 175.655 1.409
RESID 57 (R): CA 57.532 57.532 55.991 1.541
RESID 57 (R): CB 30.692 30.692 32.227 -1.535
RESID 57 (R): H 9.150 9.150 8.008 1.142
RESID 58 (L): N 119.445 119.445 122.298 -2.853
RESID 58 (L): HA 4.704 4.704 4.537 0.167
RESID 58 (L): C 176.450 176.450 176.045 0.405
RESID 58 (L): CA 54.279 54.279 53.286 0.993
RESID 58 (L): CB 43.258 43.258 43.398 -0.140
RESID 58 (L): H 8.328 8.328 7.581 0.747
RESID 59 (S): N 116.536 116.536 115.299 1.237
RESID 59 (S): HA 5.505 5.505 4.933 0.572
RESID 59 (S): C 173.263 173.263 173.448 -0.185
RESID 59 (S): CA 57.199 57.199 56.784 0.415
RESID 59 (S): CB 65.064 65.064 63.992 1.072
RESID 59 (S): H 8.470 8.470 8.496 -0.026
RESID 60 (Y): N 120.274 120.274 124.567 -4.293
RESID 60 (Y): HA 4.277 4.277 4.778 -0.501
RESID 60 (Y): C 175.560 175.560 175.835 -0.275
RESID 60 (Y): CA 56.472 56.472 57.074 -0.602
RESID 60 (Y): CB 41.507 41.507 39.392 2.115
RESID 60 (Y): H 8.897 8.897 9.151 -0.254
RESID 61 (F): N 123.635 123.635 122.793 0.842
RESID 61 (F): HA 5.288 5.288 4.557 0.731
RESID 61 (F): C 175.433 175.433 175.428 0.005
RESID 61 (F): CA 61.075 61.075 61.156 -0.080
RESID 61 (F): CB 40.869 40.869 39.261 1.608
RESID 61 (F): H 9.521 9.521 8.961 0.560
RESID 62 (L): N 114.382 114.382 120.684 -6.302
RESID 62 (L): HA 5.073 5.073 5.020 0.053
RESID 62 (L): C 179.521 179.521 178.199 1.322
RESID 62 (L): CA 51.783 51.783 53.228 -1.446
RESID 62 (L): CB 46.276 46.276 44.652 1.624
RESID 62 (L): H 8.394 8.394 8.411 -0.017
RESID 63 (G): N 106.675 106.675 108.044 -1.369
RESID 63 (G): C 172.404 172.404 174.375 -1.971
RESID 63 (G): CA 48.393 48.393 46.266 2.127
RESID 63 (G): H 9.253 9.253 8.870 0.383
RESID 64 (L): N 124.754 124.754 121.234 3.520
RESID 64 (L): HA 4.584 4.584 4.523 0.061
RESID 64 (L): CA 54.302 54.302 54.438 -0.136
RESID 64 (L): CB 43.272 43.272 42.002 1.270
RESID 64 (L): H 6.840 6.840 7.577 -0.737
RESID 65 (R): N 124.476 124.476 124.822 -0.346
RESID 65 (R): HA 5.160 5.160 4.446 0.714
RESID 65 (R): C 174.245 174.245 173.742 0.503
RESID 65 (R): CA 54.904 54.904 54.346 0.558
RESID 65 (R): CB 34.531 34.531 33.946 0.585
RESID 65 (R): H 8.218 8.218 8.151 0.067
RESID 66 (D): N 126.754 126.754 124.352 2.402
RESID 66 (D): HA 4.429 4.429 4.355 0.074
RESID 66 (D): C 176.516 176.516 175.478 1.038
RESID 66 (D): CA 51.854 51.854 52.721 -0.867
RESID 66 (D): CB 39.768 39.768 42.694 -2.926
RESID 66 (D): H 8.756 8.756 8.552 0.204
RESID 67 (E): N 123.390 123.390 121.623 1.767
RESID 67 (E): HA 3.776 3.776 4.385 -0.609
RESID 67 (E): C 175.648 175.648 174.905 0.743
RESID 67 (E): CA 58.848 58.848 55.570 3.278
RESID 67 (E): CB 30.316 30.316 29.376 0.940
RESID 67 (E): H 8.488 8.488 8.394 0.094
RESID 68 (N): N 114.882 114.882 117.058 -2.176
RESID 68 (N): HA 4.664 4.664 4.575 0.089
RESID 68 (N): C 174.482 174.482 174.122 0.360
RESID 68 (N): CA 52.914 52.914 53.624 -0.710
RESID 68 (N): CB 39.412 39.412 39.390 0.022
RESID 68 (N): H 8.336 8.336 8.004 0.332
RESID 69 (A): N 118.915 118.915 120.812 -1.897
RESID 69 (A): HA 3.874 3.874 3.980 -0.106
RESID 69 (A): C 177.082 177.082 177.176 -0.094
RESID 69 (A): CA 53.632 53.632 53.428 0.204
RESID 69 (A): CB 17.171 17.171 16.527 0.644
RESID 69 (A): H 7.444 7.444 8.650 -1.206
RESID 70 (K): N 117.439 117.439 118.384 -0.945
RESID 70 (K): HA 4.318 4.318 4.196 0.122
RESID 70 (K): C 177.726 177.726 177.959 -0.233
RESID 70 (K): CA 55.423 55.423 56.160 -0.737
RESID 70 (K): CB 32.736 32.736 32.638 0.098
RESID 70 (K): H 7.925 7.925 8.090 -0.165
RESID 71 (G): C 175.127 175.127 174.775 0.352
RESID 71 (G): CA 45.674 45.674 45.596 0.078
RESID 72 (Q): N 124.084 124.084 119.548 4.536
RESID 72 (Q): HA 4.391 4.391 4.191 0.200
RESID 72 (Q): C 174.283 174.283 175.391 -1.108
RESID 72 (Q): CA 53.157 53.157 53.571 -0.414
RESID 72 (Q): CB 27.633 27.633 27.072 0.561
RESID 72 (Q): H 7.749 7.749 7.815 -0.066
RESID 73 (W): N 121.803 121.803 126.363 -4.560
RESID 73 (W): HA 3.905 3.905 4.203 -0.298
RESID 73 (W): C 175.776 175.776 175.554 0.222
RESID 73 (W): CA 56.821 56.821 57.549 -0.728
RESID 73 (W): CB 28.876 28.876 28.443 0.433
RESID 73 (W): H 6.599 6.599 7.592 -0.993
RESID 74 (R): N 119.549 119.549 118.640 0.909
RESID 74 (R): HA 4.706 4.706 4.783 -0.077
RESID 74 (R): C 176.980 176.980 174.970 2.010
RESID 74 (R): CA 54.333 54.333 54.228 0.105
RESID 74 (R): CB 34.623 34.623 33.291 1.332
RESID 74 (R): H 8.443 8.443 7.700 0.743
RESID 75 (W): N 125.690 125.690 121.881 3.809
RESID 75 (W): HA 5.427 5.427 5.111 0.316
RESID 75 (W): C 180.474 180.474 177.994 2.480
RESID 75 (W): CA 55.766 55.766 56.915 -1.149
RESID 75 (W): CB 31.030 31.030 30.180 0.850
RESID 75 (W): H 9.052 9.052 8.745 0.307
RESID 76 (V): HA 4.278 4.278 4.047 0.231
RESID 76 (V): C 175.431 175.431 176.319 -0.888
RESID 76 (V): CA 64.564 64.564 64.064 0.500
RESID 76 (V): CB 32.369 32.369 32.282 0.087
RESID 77 (D): N 119.941 119.941 118.150 1.791
RESID 77 (D): HA 3.978 3.978 4.934 -0.956
RESID 77 (D): C 176.293 176.293 176.276 0.017
RESID 77 (D): CA 52.759 52.759 53.078 -0.319
RESID 77 (D): CB 40.410 40.410 40.376 0.034
RESID 77 (D): H 8.004 8.004 8.427 -0.423
RESID 78 (Q): N 109.962 109.962 116.701 -6.739
RESID 78 (Q): HA 4.125 4.125 4.029 0.096
RESID 78 (Q): C 176.387 176.387 174.076 2.311
RESID 78 (Q): CA 57.792 57.792 58.007 -0.215
RESID 78 (Q): CB 26.101 26.101 26.897 -0.796
RESID 78 (Q): H 8.124 8.124 7.875 0.249
RESID 79 (T): N 121.656 121.656 115.667 5.989
RESID 79 (T): HA 4.250 4.250 4.516 -0.266
RESID 79 (T): C 172.901 172.901 173.137 -0.236
RESID 79 (T): CA 63.165 63.165 62.440 0.725
RESID 79 (T): CB 69.427 69.427 68.675 0.752
RESID 79 (T): H 8.172 8.172 8.133 0.039
RESID 80 (P): HA 4.522 4.522 4.732 -0.210
RESID 80 (P): C 176.940 176.940 176.445 0.495
RESID 80 (P): CA 63.688 63.688 62.800 0.888
RESID 80 (P): CB 32.187 32.187 32.493 -0.306
RESID 81 (F): N 125.403 125.403 121.712 3.691
RESID 81 (F): HA 4.909 4.909 4.780 0.129
RESID 81 (F): C 174.853 174.853 174.783 0.070
RESID 81 (F): CA 58.353 58.353 58.452 -0.098
RESID 81 (F): CB 40.019 40.019 39.918 0.101
RESID 81 (F): H 9.015 9.015 8.776 0.239
RESID 82 (N): N 129.264 129.264 125.882 3.382
RESID 82 (N): HA 5.055 5.055 4.806 0.249
RESID 82 (N): C 173.643 173.643 173.347 0.296
RESID 82 (N): CA 48.803 48.803 51.797 -2.994
RESID 82 (N): CB 39.495 39.495 38.611 0.884
RESID 82 (N): H 8.985 8.985 8.246 0.739
RESID 83 (P): HA 4.003 4.003 4.500 -0.497
RESID 83 (P): C 177.123 177.123 176.849 0.274
RESID 83 (P): CA 63.785 63.785 64.055 -0.270
RESID 83 (P): CB 32.514 32.514 32.411 0.103
RESID 84 (R): N 114.801 114.801 116.506 -1.705
RESID 84 (R): HA 4.323 4.323 4.367 -0.044
RESID 84 (R): C 176.890 176.890 176.529 0.361
RESID 84 (R): CA 56.003 56.003 56.510 -0.507
RESID 84 (R): CB 30.158 30.158 30.991 -0.833
RESID 84 (R): H 7.697 7.697 8.091 -0.394
RESID 85 (R): N 123.958 123.958 120.294 3.664
RESID 85 (R): HA 4.305 4.305 3.576 0.729
RESID 85 (R): C 173.017 173.017 175.137 -2.120
RESID 85 (R): CA 53.809 53.809 56.232 -2.423
RESID 85 (R): CB 30.040 30.040 28.180 1.860
RESID 85 (R): H 7.596 7.596 8.280 -0.684
RESID 86 (V): N 110.039 110.039 118.099 -8.060
RESID 86 (V): HA 3.799 3.799 3.527 0.272
RESID 86 (V): CA 58.266 58.266 62.245 -3.979
RESID 86 (V): CB 34.226 34.226 32.786 1.440
RESID 86 (V): H 6.570 6.570 7.390 -0.820
RESID 87 (F): HA 4.322 4.322 3.885 0.437
RESID 87 (F): C 173.471 173.471 175.388 -1.917
RESID 87 (F): CA 55.377 55.377 60.819 -5.442
RESID 87 (F): CB 37.384 37.384 36.723 0.661
RESID 88 (W): N 118.538 118.538 116.561 1.977
RESID 88 (W): HA 4.802 4.802 3.939 0.863
RESID 88 (W): C 179.297 179.297 176.604 2.693
RESID 88 (W): CA 57.237 57.237 57.881 -0.644
RESID 88 (W): CB 31.550 31.550 28.582 2.967
RESID 88 (W): H 6.633 6.633 7.153 -0.520
RESID 89 (H): N 122.693 122.693 120.046 2.647
RESID 89 (H): HA 4.371 4.371 4.613 -0.242
RESID 89 (H): C 175.621 175.621 176.208 -0.587
RESID 89 (H): CA 58.121 58.121 56.085 2.036
RESID 89 (H): CB 32.712 32.712 31.575 1.137
RESID 89 (H): H 9.473 9.473 9.664 -0.191
RESID 90 (K): N 120.826 120.826 117.858 2.968
RESID 90 (K): HA 4.111 4.111 4.062 0.049
RESID 90 (K): C 177.228 177.228 174.863 2.365
RESID 90 (K): CA 58.242 58.242 57.837 0.405
RESID 90 (K): CB 32.482 32.482 31.110 1.371
RESID 90 (K): H 8.741 8.741 8.713 0.028
RESID 91 (N): N 117.166 117.166 115.652 1.514
RESID 91 (N): HA 4.316 4.316 4.690 -0.374
RESID 91 (N): C 173.391 173.391 173.319 0.072
RESID 91 (N): CA 55.335 55.335 52.973 2.362
RESID 91 (N): CB 37.385 37.385 39.174 -1.789
RESID 91 (N): H 8.906 8.906 8.329 0.577
RESID 92 (E): N 116.991 116.991 120.939 -3.948
RESID 92 (E): HA 4.287 4.287 4.859 -0.572
RESID 92 (E): C 173.188 173.188 174.176 -0.988
RESID 92 (E): CA 53.271 53.271 54.357 -1.086
RESID 92 (E): CB 30.454 30.454 30.642 -0.188
RESID 92 (E): H 7.738 7.738 8.109 -0.371
RESID 95 (N): HA 4.644 4.644 4.728 -0.083
RESID 95 (N): C 175.699 175.699 176.302 -0.603
RESID 95 (N): CA 53.459 53.459 53.928 -0.469
RESID 95 (N): CB 38.725 38.725 40.779 -2.054
RESID 96 (S): N 116.489 116.489 117.157 -0.668
RESID 96 (S): HA 4.405 4.405 4.582 -0.177
RESID 96 (S): C 174.831 174.831 173.315 1.516
RESID 96 (S): CA 58.753 58.753 56.952 1.801
RESID 96 (S): CB 64.216 64.216 62.165 2.051
RESID 96 (S): H 8.118 8.118 8.094 0.024
RESID 97 (Q): N 121.023 121.023 121.838 -0.815
RESID 97 (Q): HA 4.252 4.252 4.154 0.098
RESID 97 (Q): C 176.063 176.063 175.668 0.395
RESID 97 (Q): CA 55.957 55.957 56.124 -0.167
RESID 97 (Q): CB 29.528 29.528 27.746 1.782
RESID 97 (Q): H 8.371 8.371 7.734 0.637
RESID 98 (G): N 110.498 110.498 113.442 -2.944
RESID 98 (G): C 172.460 172.460 173.341 -0.881
RESID 98 (G): CA 44.936 44.936 45.659 -0.723
RESID 98 (G): H 8.080 8.080 8.167 -0.087
RESID 99 (E): N 119.919 119.919 124.221 -4.302
RESID 99 (E): HA 4.271 4.271 4.744 -0.473
RESID 99 (E): C 176.605 176.605 175.060 1.545
RESID 99 (E): CA 56.508 56.508 54.433 2.075
RESID 99 (E): CB 29.469 29.469 30.294 -0.825
RESID 99 (E): H 8.004 8.004 8.399 -0.395
RESID 100 (N): HA 5.280 5.280 4.872 0.408
RESID 100 (N): CA 53.381 53.381 52.744 0.637
RESID 100 (N): CB 41.917 41.917 38.457 3.460
RESID 101 (C): N 121.118 121.118 125.941 -4.823
RESID 101 (C): HA 5.490 5.490 5.080 0.410
RESID 101 (C): CA 59.338 59.338 58.448 0.890
RESID 101 (C): CB 43.778 43.778 29.241 14.537
RESID 101 (C): H 9.707 9.707 8.983 0.724
RESID 102 (V): HA 5.186 5.186 5.509 -0.323
RESID 102 (V): C 175.530 175.530 175.350 0.180
RESID 102 (V): CA 63.033 63.033 60.085 2.948
RESID 102 (V): CB 35.154 35.154 32.730 2.424
RESID 103 (V): N 115.890 115.890 119.140 -3.250
RESID 103 (V): HA 5.348 5.348 4.942 0.406
RESID 103 (V): C 175.136 175.136 174.435 0.701
RESID 103 (V): CA 57.737 57.737 58.531 -0.794
RESID 103 (V): CB 35.134 35.134 34.487 0.647
RESID 103 (V): H 8.698 8.698 8.448 0.250
RESID 104 (L): N 124.477 124.477 127.330 -2.853
RESID 104 (L): HA 4.976 4.976 5.219 -0.243
RESID 104 (L): C 176.248 176.248 175.476 0.772
RESID 104 (L): CA 54.993 54.993 54.436 0.557
RESID 104 (L): CB 44.842 44.842 41.795 3.047
RESID 104 (L): H 9.453 9.453 9.205 0.248
RESID 105 (V): N 123.109 123.109 128.186 -5.077
RESID 105 (V): HA 5.015 5.015 4.994 0.021
RESID 105 (V): C 173.635 173.635 173.563 0.072
RESID 105 (V): CA 61.233 61.233 59.079 2.154
RESID 105 (V): CB 36.634 36.634 35.952 0.682
RESID 105 (V): H 9.477 9.477 9.365 0.112
RESID 106 (Y): N 136.491 136.491 129.561 6.930
RESID 106 (Y): HA 4.465 4.465 4.201 0.264
RESID 106 (Y): C 175.009 175.009 173.771 1.238
RESID 106 (Y): CA 57.049 57.049 57.846 -0.797
RESID 106 (Y): CB 37.951 37.951 37.212 0.739
RESID 106 (Y): H 9.509 9.509 8.367 1.142
RESID 107 (N): N 124.433 124.433 124.554 -0.121
RESID 107 (N): HA 4.550 4.550 4.850 -0.300
RESID 107 (N): C 173.919 173.919 174.600 -0.681
RESID 107 (N): CA 52.609 52.609 52.601 0.008
RESID 107 (N): CB 41.010 41.010 41.497 -0.487
RESID 107 (N): H 8.329 8.329 8.336 -0.007
RESID 108 (Q): N 119.681 119.681 121.790 -2.109
RESID 108 (Q): HA 3.654 3.654 3.963 -0.309
RESID 108 (Q): C 175.060 175.060 174.393 0.667
RESID 108 (Q): CA 57.606 57.606 57.077 0.529
RESID 108 (Q): CB 26.264 26.264 27.898 -1.634
RESID 108 (Q): H 8.558 8.558 9.014 -0.456
RESID 109 (D): N 109.712 109.712 115.248 -5.536
RESID 109 (D): HA 3.977 3.977 3.821 0.156
RESID 109 (D): C 174.354 174.354 174.524 -0.170
RESID 109 (D): CA 55.199 55.199 55.388 -0.189
RESID 109 (D): CB 40.026 40.026 40.691 -0.665
RESID 109 (D): H 8.199 8.199 8.587 -0.388
RESID 110 (K): N 115.590 115.590 115.816 -0.226
RESID 110 (K): HA 4.552 4.552 4.450 0.102
RESID 110 (K): C 174.674 174.674 175.692 -1.018
RESID 110 (K): CA 55.469 55.469 54.231 1.238
RESID 110 (K): CB 35.589 35.589 34.175 1.414
RESID 110 (K): H 7.081 7.081 6.962 0.119
RESID 111 (W): N 122.248 122.248 123.911 -1.663
RESID 111 (W): HA 5.073 5.073 4.728 0.345
RESID 111 (W): C 175.920 175.920 176.382 -0.462
RESID 111 (W): CA 57.189 57.189 58.281 -1.092
RESID 111 (W): CB 30.869 30.869 29.631 1.238
RESID 111 (W): H 8.650 8.650 8.564 0.086
RESID 112 (A): N 124.184 124.184 125.063 -0.879
RESID 112 (A): HA 4.168 4.168 4.728 -0.560
RESID 112 (A): C 174.995 174.995 175.038 -0.043
RESID 112 (A): CA 52.315 52.315 50.782 1.533
RESID 112 (A): CB 16.882 16.882 21.805 -4.923
RESID 112 (A): H 8.790 8.790 9.020 -0.230
RESID 113 (W): N 118.725 118.725 119.552 -0.827
RESID 113 (W): HA 6.156 6.156 5.703 0.453
RESID 113 (W): C 177.471 177.471 176.652 0.819
RESID 113 (W): CA 54.615 54.615 54.178 0.437
RESID 113 (W): CB 32.374 32.374 29.067 3.307
RESID 113 (W): H 8.969 8.969 8.417 0.552
RESID 114 (N): N 120.479 120.479 121.675 -1.196
RESID 114 (N): HA 5.490 5.490 5.138 0.352
RESID 114 (N): C 174.708 174.708 174.682 0.026
RESID 114 (N): CA 51.758 51.758 51.784 -0.026
RESID 114 (N): CB 42.018 42.018 41.776 0.242
RESID 114 (N): H 9.518 9.518 8.685 0.833
RESID 115 (D): N 118.209 118.209 123.181 -4.972
RESID 115 (D): HA 5.871 5.871 4.901 0.970
RESID 115 (D): C 174.291 174.291 174.685 -0.394
RESID 115 (D): CA 52.187 52.187 54.691 -2.504
RESID 115 (D): CB 40.504 40.504 41.456 -0.952
RESID 115 (D): H 8.563 8.563 8.707 -0.144
RESID 116 (V): N 118.669 118.669 121.632 -2.963
RESID 116 (V): HA 4.895 4.895 4.404 0.491
RESID 116 (V): C 172.334 172.334 173.318 -0.984
RESID 116 (V): CA 58.281 58.281 58.811 -0.530
RESID 116 (V): CB 34.333 34.333 35.855 -1.522
RESID 116 (V): H 9.369 9.369 8.326 1.043
RESID 117 (P): HA 4.934 4.934 4.762 0.172
RESID 117 (P): CA 63.076 63.076 63.319 -0.243
RESID 117 (P): CB 32.359 32.359 31.471 0.888
RESID 118 (C): HA 4.450 4.450 4.338 0.112
RESID 118 (C): C 175.583 175.583 175.763 -0.180
RESID 118 (C): CA 58.904 58.904 60.906 -2.002
RESID 118 (C): CB 43.841 43.841 27.020 16.821
RESID 119 (N): N 117.251 117.251 118.845 -1.594
RESID 119 (N): HA 4.913 4.913 4.921 -0.008
RESID 119 (N): C 174.849 174.849 174.053 0.796
RESID 119 (N): CA 53.142 53.142 53.489 -0.347
RESID 119 (N): CB 37.076 37.076 37.916 -0.840
RESID 119 (N): H 8.411 8.411 8.442 -0.031
RESID 120 (F): N 123.415 123.415 122.737 0.678
RESID 120 (F): HA 4.546 4.546 4.850 -0.304
RESID 120 (F): C 173.156 173.156 174.161 -1.005
RESID 120 (F): CA 58.360 58.360 56.462 1.898
RESID 120 (F): CB 40.449 40.449 43.018 -2.569
RESID 120 (F): H 8.097 8.097 8.046 0.051
RESID 121 (E): N 119.143 119.143 126.847 -7.704
RESID 121 (E): HA 4.553 4.553 4.343 0.210
RESID 121 (E): C 174.732 174.732 174.940 -0.208
RESID 121 (E): CA 54.588 54.588 56.917 -2.329
RESID 121 (E): CB 30.420 30.420 28.319 2.101
RESID 121 (E): H 7.012 7.012 8.427 -1.415
RESID 122 (A): N 125.793 125.793 127.203 -1.410
RESID 122 (A): HA 4.471 4.471 4.515 -0.044
RESID 122 (A): C 177.616 177.616 175.705 1.911
RESID 122 (A): CA 51.243 51.243 50.626 0.617
RESID 122 (A): CB 20.602 20.602 22.552 -1.950
RESID 122 (A): H 8.441 8.441 8.798 -0.357
RESID 123 (S): N 115.420 115.420 114.688 0.732
RESID 123 (S): HA 4.522 4.522 5.539 -1.017
RESID 123 (S): C 172.514 172.514 174.813 -2.299
RESID 123 (S): CA 60.661 60.661 57.582 3.079
RESID 123 (S): CB 62.943 62.943 63.968 -1.026
RESID 123 (S): H 7.716 7.716 8.168 -0.452
RESID 124 (R): N 112.529 112.529 120.269 -7.740
RESID 124 (R): HA 5.490 5.490 4.918 0.572
RESID 124 (R): C 173.779 173.779 173.866 -0.087
RESID 124 (R): CA 55.939 55.939 55.422 0.517
RESID 124 (R): CB 31.925 31.925 34.483 -2.558
RESID 124 (R): H 8.840 8.840 8.802 0.038
RESID 125 (I): N 116.525 116.525 123.687 -7.162
RESID 125 (I): HA 4.718 4.718 4.886 -0.168
RESID 125 (I): C 175.656 175.656 174.504 1.152
RESID 125 (I): CA 60.836 60.836 59.887 0.949
RESID 125 (I): CB 41.558 41.558 41.072 0.486
RESID 125 (I): H 6.989 6.989 8.319 -1.329
RESID 126 (C): N 123.910 123.910 127.039 -3.129
RESID 126 (C): HA 5.570 5.570 5.328 0.242
RESID 126 (C): C 173.662 173.662 173.653 0.009
RESID 126 (C): CA 51.840 51.840 57.234 -5.394
RESID 126 (C): CB 39.141 39.141 30.242 8.899
RESID 126 (C): H 8.288 8.288 9.001 -0.713
RESID 127 (K): N 124.170 124.170 122.031 2.139
RESID 127 (K): HA 5.619 5.619 5.646 -0.027
RESID 127 (K): C 174.637 174.637 175.030 -0.393
RESID 127 (K): CA 55.235 55.235 53.883 1.353
RESID 127 (K): CB 38.518 38.518 35.298 3.220
RESID 127 (K): H 9.681 9.681 9.492 0.189
RESID 128 (I): N 129.226 129.226 122.317 6.909
RESID 128 (I): HA 4.900 4.900 4.824 0.076
RESID 128 (I): C 172.463 172.463 173.281 -0.818
RESID 128 (I): CA 58.384 58.384 57.135 1.249
RESID 128 (I): CB 43.888 43.888 42.091 1.797
RESID 128 (I): H 9.205 9.205 9.139 0.066
RESID 129 (P): HA 4.991 4.991 4.636 0.355
RESID 129 (P): C 177.954 177.954 178.776 -0.822
RESID 129 (P): CA 62.624 62.624 62.860 -0.236
RESID 129 (P): CB 32.501 32.501 32.298 0.203
RESID 130 (G): N 110.745 110.745 107.738 3.007
RESID 130 (G): C 175.022 175.022 175.639 -0.617
RESID 130 (G): CA 46.256 46.256 47.522 -1.266
RESID 130 (G): H 8.673 8.673 9.002 -0.329
RESID 131 (T): N 112.246 112.246 109.951 2.295
RESID 131 (T): HA 4.427 4.427 3.889 0.538
RESID 131 (T): C 175.259 175.259 175.463 -0.204
RESID 131 (T): CA 61.500 61.500 64.242 -2.742
RESID 131 (T): CB 69.998 69.998 65.895 4.103
RESID 131 (T): H 7.870 7.870 8.319 -0.449
RESID 132 (T): N 116.455 116.455 114.064 2.391
RESID 132 (T): HA 4.281 4.281 3.826 0.455
RESID 132 (T): C 174.867 174.867 175.735 -0.868
RESID 132 (T): CA 62.453 62.453 65.713 -3.260
RESID 132 (T): CB 69.868 69.868 68.684 1.184
RESID 132 (T): H 8.120 8.120 7.861 0.259
RESID 133 (L): N 124.001 124.001 119.171 4.830
RESID 133 (L): HA 4.262 4.262 4.010 0.252
RESID 133 (L): C 177.365 177.365 177.560 -0.195
RESID 133 (L): CA 55.747 55.747 56.629 -0.882
RESID 133 (L): CB 42.322 42.322 41.451 0.871
RESID 133 (L): H 8.117 8.117 8.227 -0.110
RESID 134 (N): N 119.222 119.222 116.520 2.702
RESID 134 (N): HA 4.621 4.621 4.687 -0.066
RESID 134 (N): C 175.725 175.725 175.988 -0.263
RESID 134 (N): CA 53.625 53.625 55.227 -1.602
RESID 134 (N): CB 38.836 38.836 39.017 -0.181
RESID 134 (N): H 8.325 8.325 7.305 1.020
RESID 135 (A): N 123.649 123.649 121.827 1.822
RESID 135 (A): HA 4.129 4.129 4.566 -0.437
RESID 135 (A): C 179.061 179.061 178.549 0.512
RESID 135 (A): CA 53.932 53.932 51.968 1.964
RESID 135 (A): CB 18.939 18.939 18.289 0.650
RESID 135 (A): H 8.205 8.205 8.136 0.069
RESID 136 (E): N 119.187 119.187 121.258 -2.071
RESID 136 (E): HA 4.205 4.205 3.928 0.277
RESID 136 (E): C 177.504 177.504 178.852 -1.348
RESID 136 (E): CA 57.879 57.879 59.918 -2.039
RESID 136 (E): CB 29.646 29.646 29.061 0.585
RESID 136 (E): H 8.349 8.349 8.103 0.246
RESID 137 (N): N 118.988 118.988 117.181 1.807
RESID 137 (N): HA 4.637 4.637 4.695 -0.058
RESID 137 (N): C 176.785 176.785 177.693 -0.908
RESID 137 (N): CA 54.474 54.474 55.461 -0.987
RESID 137 (N): CB 38.709 38.709 37.627 1.082
RESID 137 (N): H 8.259 8.259 8.548 -0.289
RESID 138 (L): N 121.438 121.438 121.174 0.264
RESID 138 (L): HA 4.135 4.135 4.104 0.031
RESID 138 (L): C 178.872 178.872 178.489 0.383
RESID 138 (L): CA 56.927 56.927 58.160 -1.233
RESID 138 (L): CB 42.001 42.001 41.259 0.742
RESID 138 (L): H 8.084 8.084 7.661 0.423
RESID 139 (Y): N 120.558 120.558 118.234 2.324
RESID 139 (Y): HA 4.286 4.286 4.365 -0.079
RESID 139 (Y): C 177.587 177.587 178.073 -0.486
RESID 139 (Y): CA 60.145 60.145 60.991 -0.846
RESID 139 (Y): CB 38.366 38.366 39.246 -0.880
RESID 139 (Y): H 8.130 8.130 8.516 -0.386
RESID 140 (F): N 120.508 120.508 121.036 -0.528
RESID 140 (F): HA 4.355 4.355 4.260 0.095
RESID 140 (F): C 177.425 177.425 176.419 1.006
RESID 140 (F): CA 59.630 59.630 60.650 -1.020
RESID 140 (F): CB 39.252 39.252 39.208 0.044
RESID 140 (F): H 8.275 8.275 8.141 0.134
RESID 141 (Q): N 119.274 119.274 117.320 1.954
RESID 141 (Q): HA 4.113 4.113 4.176 -0.063
RESID 141 (Q): C 176.976 176.976 175.791 1.185
RESID 141 (Q): CA 57.363 57.363 56.185 1.178
RESID 141 (Q): CB 29.028 29.028 29.229 -0.201
RESID 141 (Q): H 8.250 8.250 7.911 0.339
N HA C CA CB H
RESID 3 (C): -2.727 0.569 -0.504 -4.241 9.841 0.201
RESID 5 (I): ----- -0.085 -0.224 0.142 0.350 -----
RESID 6 (D): -6.205 -0.093 ----- ----- ----- 0.042
RESID 7 (W): 0.184 -0.039 -0.472 -0.626 -0.195 0.491
RESID 8 (R): -6.285 0.414 -0.013 -0.717 2.290 0.449
RESID 9 (A): -2.256 0.627 0.414 0.104 3.239 0.461
RESID 10 (F): -7.073 -0.516 -0.342 0.887 -0.605 -0.921
RESID 11 (Q): 2.528 -0.133 -0.088 -0.908 -1.046 0.211
RESID 12 (S): 0.342 -0.370 -0.548 0.812 -2.553 -0.082
RESID 13 (N): -0.478 0.155 0.584 -0.158 2.199 0.420
RESID 14 (C): 1.456 0.492 0.672 -4.331 14.461 -0.022
RESID 15 (Y): 0.168 0.201 1.499 1.751 3.619 0.476
RESID 16 (F): -2.087 0.211 0.095 -0.557 -1.750 -0.441
RESID 17 (P): ----- 0.376 0.224 -0.317 -0.133 -----
RESID 18 (L): 0.779 0.042 -0.362 1.133 0.997 -0.136
RESID 19 (T): -4.077 0.386 0.917 -0.111 0.471 -0.379
RESID 20 (D): -0.553 -0.007 -0.542 -1.093 -1.565 0.829
RESID 21 (N): -3.535 -0.253 2.055 -0.046 0.232 -0.491
RESID 22 (K): -3.642 0.023 1.481 2.000 2.858 -0.065
RESID 23 (T): -6.320 0.522 2.645 1.021 1.929 0.075
RESID 24 (W): 2.394 -0.545 1.385 1.845 1.425 -0.489
RESID 25 (A): -0.295 -0.043 2.261 0.842 0.087 1.551
RESID 26 (E): -1.876 0.011 0.582 0.123 1.616 -0.593
RESID 27 (S): 4.884 -0.228 -1.934 0.677 -0.436 0.076
RESID 28 (E): 5.010 0.280 0.838 0.529 -2.123 0.720
RESID 29 (R): 2.604 -0.078 1.593 0.801 -0.275 0.388
RESID 30 (N): 2.487 -0.276 2.349 2.931 0.256 0.126
RESID 31 (C): -0.895 -0.289 2.085 -2.671 6.207 0.117
RESID 32 (S): 5.143 0.242 2.257 0.235 0.274 0.155
RESID 33 (G): 1.880 ----- -0.288 -0.574 ----- -0.349
RESID 34 (M): -2.677 0.072 -0.547 0.305 1.698 -0.325
RESID 35 (G): -1.461 ----- 0.075 0.480 ----- -0.098
RESID 36 (A): 1.163 -0.323 -1.099 -1.198 2.448 0.581
RESID 37 (H): -4.311 -0.070 1.146 -0.915 0.511 -0.974
RESID 38 (L): 1.341 0.400 1.893 0.782 0.889 1.480
RESID 39 (M): -3.400 -0.777 -0.215 2.212 0.953 -0.381
RESID 40 (T): 5.892 -0.489 -0.977 0.752 0.868 -1.468
RESID 41 (I): ----- 0.213 -1.770 -2.517 1.765 -----
RESID 42 (S): -0.709 0.188 0.153 0.011 -0.192 -0.200
RESID 43 (T): -2.390 0.076 -0.723 -0.920 0.826 0.148
RESID 44 (E): -0.963 -0.724 0.229 -0.578 0.556 0.285
RESID 45 (A): -2.068 -0.161 0.528 0.161 0.174 -0.226
RESID 46 (E): 0.036 1.107 -0.681 0.341 1.621 0.194
RESID 47 (Q): 0.686 0.006 -1.497 0.988 1.623 -0.502
RESID 48 (N): -2.086 0.006 -0.287 -1.177 -0.897 0.454
RESID 49 (F): 2.241 -0.323 -0.456 -0.536 -1.461 -0.521
RESID 50 (I): -4.319 -0.430 0.713 -2.438 0.948 -0.711
RESID 51 (I): -1.000 -0.240 0.865 1.285 0.795 -0.410
RESID 52 (Q): -1.980 -0.267 0.126 -0.278 0.257 -0.842
RESID 53 (F): -2.869 0.077 -1.001 -2.297 -0.680 -0.147
RESID 54 (L): -2.510 0.044 -0.569 -0.873 0.002 -0.868
RESID 55 (D): 1.353 0.117 0.897 -1.165 -0.357 0.168
RESID 56 (R): 0.207 0.423 2.199 2.736 2.198 0.122
RESID 57 (R): 4.278 -0.108 1.409 1.541 -1.535 1.142
RESID 58 (L): -2.853 0.167 0.405 0.993 -0.140 0.747
RESID 59 (S): 1.237 0.572 -0.185 0.415 1.072 -0.026
RESID 60 (Y): -4.293 -0.501 -0.275 -0.602 2.115 -0.254
RESID 61 (F): 0.842 0.731 0.005 -0.080 1.608 0.560
RESID 62 (L): -6.302 0.053 1.322 -1.446 1.624 -0.017
RESID 63 (G): -1.369 ----- -1.971 2.127 ----- 0.383
RESID 64 (L): 3.520 0.061 ----- -0.136 1.270 -0.737
RESID 65 (R): -0.346 0.714 0.503 0.558 0.585 0.067
RESID 66 (D): 2.402 0.074 1.038 -0.867 -2.926 0.204
RESID 67 (E): 1.767 -0.609 0.743 3.278 0.940 0.094
RESID 68 (N): -2.176 0.089 0.360 -0.710 0.022 0.332
RESID 69 (A): -1.897 -0.106 -0.094 0.204 0.644 -1.206
RESID 70 (K): -0.945 0.122 -0.233 -0.737 0.098 -0.165
RESID 71 (G): ----- ----- 0.352 0.078 ----- -----
RESID 72 (Q): 4.536 0.200 -1.108 -0.414 0.561 -0.066
RESID 73 (W): -4.560 -0.298 0.222 -0.728 0.433 -0.993
RESID 74 (R): 0.909 -0.077 2.010 0.105 1.332 0.743
RESID 75 (W): 3.809 0.316 2.480 -1.149 0.850 0.307
RESID 76 (V): ----- 0.231 -0.888 0.500 0.087 -----
RESID 77 (D): 1.791 -0.956 0.017 -0.319 0.034 -0.423
RESID 78 (Q): -6.739 0.096 2.311 -0.215 -0.796 0.249
RESID 79 (T): 5.989 -0.266 -0.236 0.725 0.752 0.039
RESID 80 (P): ----- -0.210 0.495 0.888 -0.306 -----
RESID 81 (F): 3.691 0.129 0.070 -0.098 0.101 0.239
RESID 82 (N): 3.382 0.249 0.296 -2.994 0.884 0.739
RESID 83 (P): ----- -0.497 0.274 -0.270 0.103 -----
RESID 84 (R): -1.705 -0.044 0.361 -0.507 -0.833 -0.394
RESID 85 (R): 3.664 0.729 -2.120 -2.423 1.860 -0.684
RESID 86 (V): -8.060 0.272 ----- -3.979 1.440 -0.820
RESID 87 (F): ----- 0.437 -1.917 -5.442 0.661 -----
RESID 88 (W): 1.977 0.863 2.693 -0.644 2.967 -0.520
RESID 89 (H): 2.647 -0.242 -0.587 2.036 1.137 -0.191
RESID 90 (K): 2.968 0.049 2.365 0.405 1.371 0.028
RESID 91 (N): 1.514 -0.374 0.072 2.362 -1.789 0.577
RESID 92 (E): -3.948 -0.572 -0.988 -1.086 -0.188 -0.371
RESID 95 (N): ----- -0.083 -0.603 -0.469 -2.054 -----
RESID 96 (S): -0.668 -0.177 1.516 1.801 2.051 0.024
RESID 97 (Q): -0.815 0.098 0.395 -0.167 1.782 0.637
RESID 98 (G): -2.944 ----- -0.881 -0.723 ----- -0.087
RESID 99 (E): -4.302 -0.473 1.545 2.075 -0.825 -0.395
RESID 100 (N): ----- 0.408 ----- 0.637 3.460 -----
RESID 101 (C): -4.823 0.410 ----- 0.890 14.537 0.724
RESID 102 (V): ----- -0.323 0.180 2.948 2.424 -----
RESID 103 (V): -3.250 0.406 0.701 -0.794 0.647 0.250
RESID 104 (L): -2.853 -0.243 0.772 0.557 3.047 0.248
RESID 105 (V): -5.077 0.021 0.072 2.154 0.682 0.112
RESID 106 (Y): 6.930 0.264 1.238 -0.797 0.739 1.142
RESID 107 (N): -0.121 -0.300 -0.681 0.008 -0.487 -0.007
RESID 108 (Q): -2.109 -0.309 0.667 0.529 -1.634 -0.456
RESID 109 (D): -5.536 0.156 -0.170 -0.189 -0.665 -0.388
RESID 110 (K): -0.226 0.102 -1.018 1.238 1.414 0.119
RESID 111 (W): -1.663 0.345 -0.462 -1.092 1.238 0.086
RESID 112 (A): -0.879 -0.560 -0.043 1.533 -4.923 -0.230
RESID 113 (W): -0.827 0.453 0.819 0.437 3.307 0.552
RESID 114 (N): -1.196 0.352 0.026 -0.026 0.242 0.833
RESID 115 (D): -4.972 0.970 -0.394 -2.504 -0.952 -0.144
RESID 116 (V): -2.963 0.491 -0.984 -0.530 -1.522 1.043
RESID 117 (P): ----- 0.172 ----- -0.243 0.888 -----
RESID 118 (C): ----- 0.112 -0.180 -2.002 16.821 -----
RESID 119 (N): -1.594 -0.008 0.796 -0.347 -0.840 -0.031
RESID 120 (F): 0.678 -0.304 -1.005 1.898 -2.569 0.051
RESID 121 (E): -7.704 0.210 -0.208 -2.329 2.101 -1.415
RESID 122 (A): -1.410 -0.044 1.911 0.617 -1.950 -0.357
RESID 123 (S): 0.732 -1.017 -2.299 3.079 -1.026 -0.452
RESID 124 (R): -7.740 0.572 -0.087 0.517 -2.558 0.038
RESID 125 (I): -7.162 -0.168 1.152 0.949 0.486 -1.329
RESID 126 (C): -3.129 0.242 0.009 -5.394 8.899 -0.713
RESID 127 (K): 2.139 -0.027 -0.393 1.353 3.220 0.189
RESID 128 (I): 6.909 0.076 -0.818 1.249 1.797 0.066
RESID 129 (P): ----- 0.355 -0.822 -0.236 0.203 -----
RESID 130 (G): 3.007 ----- -0.617 -1.266 ----- -0.329
RESID 131 (T): 2.295 0.538 -0.204 -2.742 4.103 -0.449
RESID 132 (T): 2.391 0.455 -0.868 -3.260 1.184 0.259
RESID 133 (L): 4.830 0.252 -0.195 -0.882 0.871 -0.110
RESID 134 (N): 2.702 -0.066 -0.263 -1.602 -0.181 1.020
RESID 135 (A): 1.822 -0.437 0.512 1.964 0.650 0.069
RESID 136 (E): -2.071 0.277 -1.348 -2.039 0.585 0.246
RESID 137 (N): 1.807 -0.058 -0.908 -0.987 1.082 -0.289
RESID 138 (L): 0.264 0.031 0.383 -1.233 0.742 0.423
RESID 139 (Y): 2.324 -0.079 -0.486 -0.846 -0.880 -0.386
RESID 140 (F): -0.528 0.095 1.006 -1.020 0.044 0.134
RESID 141 (Q): 1.954 -0.063 1.185 1.178 -0.201 0.339
DATA CS_STAT_INFO N RMS: 3.399 ppm Count: 122 Average Difference: 0.560 +/- 3.367 ppm
DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 143 Average Difference: -0.049 +/- 0.366 ppm
DATA CS_STAT_INFO C RMS: 1.116 ppm Count: 131 Average Difference: -0.175 +/- 1.106 ppm
DATA CS_STAT_INFO CA RMS: 1.599 ppm Count: 136 Average Difference: 0.163 +/- 1.597 ppm
DATA CS_STAT_INFO CB RMS: 3.067 ppm Count: 130 Average Difference: -1.005 +/- 2.909 ppm
DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 122 Average Difference: 0.007 +/- 0.554 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 2 (V): HA 3.787 3.787 4.380 -0.593
RESID 2 (V): C 172.250 172.250 174.191 -1.941
RESID 2 (V): CA 61.294 61.294 61.061 0.233
RESID 2 (V): CB 33.708 33.708 33.613 0.095
RESID 3 (C): N 121.988 121.988 126.129 -4.141
RESID 3 (C): HA 5.205 5.205 5.159 0.046
RESID 3 (C): C 171.993 171.993 172.995 -1.002
RESID 3 (C): CA 52.044 52.044 56.606 -4.562
RESID 3 (C): CB 39.461 39.461 29.573 9.888
RESID 3 (C): H 8.628 8.628 8.692 -0.064
RESID 5 (I): HA 3.823 3.823 3.901 -0.078
RESID 5 (I): C 176.622 176.622 176.374 0.248
RESID 5 (I): CA 63.300 63.300 62.792 0.508
RESID 5 (I): CB 38.044 38.044 38.001 0.043
RESID 6 (D): N 117.894 117.894 126.527 -8.633
RESID 6 (D): HA 4.344 4.344 4.400 -0.056
RESID 6 (D): H 8.606 8.606 8.654 -0.048
RESID 7 (W): N 120.564 120.564 119.104 1.460
RESID 7 (W): HA 4.690 4.690 4.699 -0.009
RESID 7 (W): C 176.415 176.415 177.093 -0.678
RESID 7 (W): CA 58.038 58.038 57.960 0.078
RESID 7 (W): CB 28.771 28.771 29.223 -0.452
RESID 7 (W): H 8.208 8.208 7.817 0.391
RESID 8 (R): N 119.872 119.872 125.993 -6.121
RESID 8 (R): HA 4.686 4.686 4.183 0.503
RESID 8 (R): C 176.146 176.146 175.794 0.352
RESID 8 (R): CA 53.941 53.941 54.812 -0.871
RESID 8 (R): CB 31.563 31.563 29.569 1.994
RESID 8 (R): H 9.456 9.456 9.097 0.359
RESID 9 (A): N 127.265 127.265 130.298 -3.033
RESID 9 (A): HA 5.391 5.391 4.901 0.490
RESID 9 (A): C 176.927 176.927 176.427 0.500
RESID 9 (A): CA 52.010 52.010 51.705 0.305
RESID 9 (A): CB 22.663 22.663 19.462 3.201
RESID 9 (A): H 8.819 8.819 8.136 0.683
RESID 10 (F): N 120.450 120.450 127.432 -6.982
RESID 10 (F): HA 4.194 4.194 4.714 -0.520
RESID 10 (F): C 174.606 174.606 174.866 -0.260
RESID 10 (F): CA 58.526 58.526 57.639 0.887
RESID 10 (F): CB 40.861 40.861 41.326 -0.465
RESID 10 (F): H 8.202 8.202 9.119 -0.917
RESID 11 (Q): N 126.391 126.391 124.692 1.699
RESID 11 (Q): HA 3.461 3.461 3.654 -0.193
RESID 11 (Q): C 175.859 175.859 175.865 -0.006
RESID 11 (Q): CA 57.252 57.252 57.938 -0.686
RESID 11 (Q): CB 25.962 25.962 27.469 -1.507
RESID 11 (Q): H 8.872 8.872 8.773 0.099
RESID 12 (S): N 113.087 113.087 112.733 0.354
RESID 12 (S): HA 4.252 4.252 4.727 -0.475
RESID 12 (S): C 173.339 173.339 172.702 0.637
RESID 12 (S): CA 59.795 59.795 58.218 1.577
RESID 12 (S): CB 62.943 62.943 65.272 -2.329
RESID 12 (S): H 8.189 8.189 8.384 -0.195
RESID 13 (N): N 118.336 118.336 118.000 0.336
RESID 13 (N): HA 5.256 5.256 5.207 0.049
RESID 13 (N): C 174.330 174.330 173.449 0.881
RESID 13 (N): CA 52.342 52.342 51.810 0.532
RESID 13 (N): CB 43.458 43.458 40.854 2.604
RESID 13 (N): H 8.242 8.242 7.759 0.483
RESID 14 (C): N 118.315 118.315 117.568 0.747
RESID 14 (C): HA 5.861 5.861 5.505 0.356
RESID 14 (C): C 174.314 174.314 173.440 0.874
RESID 14 (C): CA 53.685 53.685 58.807 -5.122
RESID 14 (C): CB 44.019 44.019 30.374 13.645
RESID 14 (C): H 8.592 8.592 8.947 -0.355
RESID 15 (Y): N 121.588 121.588 121.571 0.017
RESID 15 (Y): HA 5.777 5.777 5.217 0.560
RESID 15 (Y): C 176.333 176.333 174.400 1.933
RESID 15 (Y): CA 57.616 57.616 56.236 1.380
RESID 15 (Y): CB 44.583 44.583 41.950 2.633
RESID 15 (Y): H 9.947 9.947 9.123 0.824
RESID 16 (F): N 121.989 121.989 122.223 -0.234
RESID 16 (F): HA 4.911 4.911 4.640 0.271
RESID 16 (F): C 172.937 172.937 172.764 0.173
RESID 16 (F): CA 53.398 53.398 54.213 -0.815
RESID 16 (F): CB 40.070 40.070 42.221 -2.151
RESID 16 (F): H 8.717 8.717 8.914 -0.197
RESID 17 (P): HA 5.116 5.116 4.763 0.353
RESID 17 (P): C 175.445 175.445 175.182 0.263
RESID 17 (P): CA 61.488 61.488 61.803 -0.316
RESID 17 (P): CB 31.991 31.991 31.992 -0.001
RESID 18 (L): N 126.062 126.062 125.658 0.404
RESID 18 (L): HA 4.681 4.681 4.654 0.027
RESID 18 (L): C 177.391 177.391 177.634 -0.243
RESID 18 (L): CA 55.360 55.360 54.222 1.138
RESID 18 (L): CB 45.482 45.482 44.050 1.432
RESID 18 (L): H 9.054 9.054 9.121 -0.067
RESID 19 (T): N 109.256 109.256 111.906 -2.650
RESID 19 (T): HA 4.612 4.612 4.348 0.264
RESID 19 (T): C 175.613 175.613 173.850 1.763
RESID 19 (T): CA 62.236 62.236 61.286 0.950
RESID 19 (T): CB 69.530 69.530 69.119 0.411
RESID 19 (T): H 8.303 8.303 8.622 -0.319
RESID 20 (D): N 121.645 121.645 121.828 -0.183
RESID 20 (D): HA 4.457 4.457 4.574 -0.117
RESID 20 (D): C 174.684 174.684 175.249 -0.565
RESID 20 (D): CA 53.118 53.118 53.361 -0.243
RESID 20 (D): CB 40.069 40.069 41.533 -1.464
RESID 20 (D): H 8.834 8.834 7.869 0.965
RESID 21 (N): N 118.648 118.648 121.182 -2.534
RESID 21 (N): HA 4.646 4.646 4.585 0.061
RESID 21 (N): C 176.542 176.542 174.749 1.793
RESID 21 (N): CA 53.452 53.452 54.252 -0.800
RESID 21 (N): CB 39.453 39.453 38.396 1.057
RESID 21 (N): H 8.113 8.113 8.569 -0.456
RESID 22 (K): N 122.470 122.470 124.989 -2.519
RESID 22 (K): HA 4.856 4.856 4.808 0.048
RESID 22 (K): C 176.711 176.711 176.705 0.006
RESID 22 (K): CA 55.665 55.665 53.235 2.430
RESID 22 (K): CB 39.539 39.539 35.699 3.840
RESID 22 (K): H 8.794 8.794 8.753 0.041
RESID 23 (T): N 109.009 109.009 114.354 -5.345
RESID 23 (T): HA 5.647 5.647 4.782 0.865
RESID 23 (T): C 178.411 178.411 175.664 2.747
RESID 23 (T): CA 61.773 61.773 60.782 0.991
RESID 23 (T): CB 71.820 71.820 69.960 1.859
RESID 23 (T): H 8.250 8.250 9.057 -0.807
RESID 24 (W): N 126.345 126.345 124.307 2.038
RESID 24 (W): HA 3.030 3.030 3.501 -0.471
RESID 24 (W): C 178.204 178.204 176.907 1.297
RESID 24 (W): CA 64.581 64.581 62.663 1.918
RESID 24 (W): CB 30.654 30.654 29.194 1.460
RESID 24 (W): H 8.279 8.279 8.341 -0.062
RESID 25 (A): N 119.965 119.965 120.126 -0.161
RESID 25 (A): HA 3.948 3.948 3.922 0.026
RESID 25 (A): C 182.089 182.089 179.624 2.465
RESID 25 (A): CA 55.890 55.890 55.036 0.854
RESID 25 (A): CB 18.255 18.255 18.070 0.185
RESID 25 (A): H 9.634 9.634 8.275 1.359
RESID 26 (E): N 116.492 116.492 118.140 -1.648
RESID 26 (E): HA 4.063 4.063 3.886 0.177
RESID 26 (E): C 179.756 179.756 178.888 0.868
RESID 26 (E): CA 58.295 58.295 59.079 -0.784
RESID 26 (E): CB 30.483 30.483 29.331 1.151
RESID 26 (E): H 7.392 7.392 7.641 -0.249
RESID 27 (S): N 121.197 121.197 115.830 5.367
RESID 27 (S): HA 3.855 3.855 3.997 -0.142
RESID 27 (S): C 174.299 174.299 176.251 -1.952
RESID 27 (S): CA 63.344 63.344 62.100 1.244
RESID 27 (S): CB 62.329 62.329 62.843 -0.514
RESID 27 (S): H 8.596 8.596 8.425 0.171
RESID 28 (E): N 124.173 124.173 119.997 4.176
RESID 28 (E): HA 4.268 4.268 3.934 0.334
RESID 28 (E): C 178.856 178.856 178.585 0.271
RESID 28 (E): CA 58.199 58.199 57.800 0.399
RESID 28 (E): CB 26.900 26.900 28.933 -2.033
RESID 28 (E): H 8.133 8.133 7.375 0.758
RESID 29 (R): N 120.498 120.498 117.479 3.019
RESID 29 (R): HA 4.043 4.043 4.200 -0.157
RESID 29 (R): C 179.339 179.339 177.684 1.655
RESID 29 (R): CA 59.691 59.691 57.574 2.117
RESID 29 (R): CB 30.235 30.235 30.016 0.219
RESID 29 (R): H 7.962 7.962 7.558 0.404
RESID 30 (N): N 119.000 119.000 116.837 2.163
RESID 30 (N): HA 4.447 4.447 4.706 -0.259
RESID 30 (N): C 178.153 178.153 175.852 2.301
RESID 30 (N): CA 57.650 57.650 54.946 2.704
RESID 30 (N): CB 40.436 40.436 40.312 0.124
RESID 30 (N): H 7.960 7.960 8.120 -0.160
RESID 31 (C): N 116.301 116.301 116.603 -0.302
RESID 31 (C): HA 4.481 4.481 5.003 -0.522
RESID 31 (C): C 178.072 178.072 176.507 1.565
RESID 31 (C): CA 56.410 56.410 59.505 -3.095
RESID 31 (C): CB 34.709 34.709 28.801 5.908
RESID 31 (C): H 8.477 8.477 8.060 0.417
RESID 32 (S): N 119.834 119.834 114.644 5.190
RESID 32 (S): HA 4.700 4.700 4.210 0.490
RESID 32 (S): C 179.062 179.062 175.351 3.711
RESID 32 (S): CA 61.663 61.663 61.084 0.579
RESID 32 (S): CB 62.655 62.655 62.116 0.539
RESID 32 (S): H 9.206 9.206 9.213 -0.007
RESID 33 (G): N 111.632 111.632 109.792 1.840
RESID 33 (G): C 174.861 174.861 175.367 -0.506
RESID 33 (G): CA 46.667 46.667 47.485 -0.818
RESID 33 (G): H 8.053 8.053 8.129 -0.076
RESID 34 (M): N 116.998 116.998 118.063 -1.065
RESID 34 (M): HA 4.596 4.596 4.721 -0.125
RESID 34 (M): C 175.356 175.356 176.010 -0.654
RESID 34 (M): CA 54.887 54.887 53.936 0.951
RESID 34 (M): CB 33.959 33.959 31.938 2.022
RESID 34 (M): H 7.441 7.441 7.762 -0.321
RESID 35 (G): N 106.474 106.474 108.510 -2.036
RESID 35 (G): C 173.112 173.112 173.152 -0.040
RESID 35 (G): CA 45.401 45.401 45.331 0.070
RESID 35 (G): H 7.807 7.807 7.689 0.118
RESID 36 (A): N 121.833 121.833 122.580 -0.747
RESID 36 (A): HA 4.702 4.702 4.621 0.081
RESID 36 (A): C 174.285 174.285 175.790 -1.505
RESID 36 (A): CA 49.721 49.721 51.026 -1.305
RESID 36 (A): CB 24.662 24.662 21.062 3.600
RESID 36 (A): H 7.693 7.693 7.729 -0.036
RESID 37 (H): N 111.683 111.683 122.119 -10.436
RESID 37 (H): HA 5.131 5.131 4.983 0.148
RESID 37 (H): C 175.351 175.351 175.084 0.267
RESID 37 (H): CA 54.573 54.573 54.412 0.161
RESID 37 (H): CB 34.971 34.971 33.855 1.116
RESID 37 (H): H 8.078 8.078 9.118 -1.040
RESID 38 (L): N 123.260 123.260 123.478 -0.218
RESID 38 (L): HA 4.773 4.773 4.031 0.742
RESID 38 (L): C 179.180 179.180 176.981 2.199
RESID 38 (L): CA 56.366 56.366 56.202 0.164
RESID 38 (L): CB 43.656 43.656 41.569 2.087
RESID 38 (L): H 9.964 9.964 8.109 1.855
RESID 39 (M): N 119.511 119.511 125.444 -5.933
RESID 39 (M): HA 3.855 3.855 4.434 -0.579
RESID 39 (M): C 174.874 174.874 175.196 -0.322
RESID 39 (M): CA 58.789 58.789 54.889 3.900
RESID 39 (M): CB 34.405 34.405 31.062 3.343
RESID 39 (M): H 8.409 8.409 8.384 0.025
RESID 40 (T): N 123.771 123.771 121.880 1.891
RESID 40 (T): HA 4.013 4.013 5.017 -1.004
RESID 40 (T): C 172.936 172.936 173.814 -0.878
RESID 40 (T): CA 59.869 59.869 60.410 -0.541
RESID 40 (T): CB 70.587 70.587 69.760 0.827
RESID 40 (T): H 6.822 6.822 8.316 -1.494
RESID 41 (I): HA 4.249 4.249 4.247 0.002
RESID 41 (I): C 174.349 174.349 176.228 -1.879
RESID 41 (I): CA 59.757 59.757 62.185 -2.429
RESID 41 (I): CB 38.571 38.571 36.589 1.982
RESID 42 (S): N 122.113 122.113 123.213 -1.100
RESID 42 (S): HA 4.647 4.647 4.697 -0.050
RESID 42 (S): C 174.502 174.502 174.632 -0.130
RESID 42 (S): CA 59.768 59.768 59.778 -0.010
RESID 42 (S): CB 64.720 64.720 64.956 -0.236
RESID 42 (S): H 9.230 9.230 9.906 -0.676
RESID 43 (T): N 108.516 108.516 112.115 -3.599
RESID 43 (T): HA 4.807 4.807 4.873 -0.066
RESID 43 (T): C 173.812 173.812 174.425 -0.613
RESID 43 (T): CA 59.249 59.249 59.768 -0.519
RESID 43 (T): CB 73.128 73.128 72.040 1.088
RESID 43 (T): H 7.559 7.559 7.607 -0.048
RESID 44 (E): N 123.057 123.057 121.751 1.306
RESID 44 (E): HA 3.449 3.449 4.072 -0.623
RESID 44 (E): C 178.262 178.262 178.686 -0.424
RESID 44 (E): CA 59.329 59.329 59.786 -0.457
RESID 44 (E): CB 29.442 29.442 29.293 0.149
RESID 44 (E): H 9.377 9.377 9.122 0.255
RESID 45 (A): N 119.910 119.910 122.167 -2.257
RESID 45 (A): HA 4.050 4.050 4.241 -0.191
RESID 45 (A): C 180.096 180.096 179.443 0.653
RESID 45 (A): CA 55.180 55.180 55.103 0.077
RESID 45 (A): CB 18.267 18.267 18.270 -0.003
RESID 45 (A): H 8.328 8.328 8.387 -0.059
RESID 46 (E): N 118.861 118.861 119.281 -0.420
RESID 46 (E): HA 3.612 3.612 3.346 0.266
RESID 46 (E): C 177.452 177.452 178.402 -0.950
RESID 46 (E): CA 59.284 59.284 59.538 -0.255
RESID 46 (E): CB 30.513 30.513 29.502 1.011
RESID 46 (E): H 7.852 7.852 7.934 -0.081
RESID 47 (Q): N 119.473 119.473 119.253 0.220
RESID 47 (Q): HA 3.687 3.687 3.851 -0.164
RESID 47 (Q): C 176.429 176.429 178.210 -1.781
RESID 47 (Q): CA 59.908 59.908 58.796 1.112
RESID 47 (Q): CB 29.976 29.976 28.099 1.877
RESID 47 (Q): H 7.054 7.054 8.069 -1.015
RESID 48 (N): N 115.182 115.182 117.270 -2.088
RESID 48 (N): HA 4.213 4.213 4.259 -0.046
RESID 48 (N): C 176.986 176.986 177.511 -0.525
RESID 48 (N): CA 55.029 55.029 56.199 -1.170
RESID 48 (N): CB 37.558 37.558 38.537 -0.979
RESID 48 (N): H 8.416 8.416 7.762 0.654
RESID 49 (F): N 118.413 118.413 117.857 0.556
RESID 49 (F): HA 3.979 3.979 4.069 -0.090
RESID 49 (F): C 177.254 177.254 178.062 -0.808
RESID 49 (F): CA 60.162 60.162 61.239 -1.077
RESID 49 (F): CB 38.083 38.083 38.946 -0.863
RESID 49 (F): H 7.473 7.473 8.324 -0.851
RESID 50 (I): N 117.601 117.601 121.651 -4.050
RESID 50 (I): HA 3.541 3.541 3.886 -0.345
RESID 50 (I): C 176.891 176.891 176.686 0.205
RESID 50 (I): CA 59.652 59.652 62.772 -3.120
RESID 50 (I): CB 39.209 39.209 37.883 1.326
RESID 50 (I): H 7.020 7.020 8.315 -1.295
RESID 51 (I): N 114.824 114.824 114.971 -0.147
RESID 51 (I): HA 2.893 2.893 3.001 -0.108
RESID 51 (I): C 177.092 177.092 176.458 0.634
RESID 51 (I): CA 64.204 64.204 62.624 1.580
RESID 51 (I): CB 36.920 36.920 36.281 0.639
RESID 51 (I): H 7.216 7.216 7.258 -0.042
RESID 52 (Q): N 116.767 116.767 117.646 -0.879
RESID 52 (Q): HA 3.770 3.770 3.923 -0.153
RESID 52 (Q): C 176.442 176.442 176.653 -0.211
RESID 52 (Q): CA 57.270 57.270 57.290 -0.020
RESID 52 (Q): CB 29.020 29.020 28.910 0.110
RESID 52 (Q): H 6.416 6.416 7.077 -0.661
RESID 53 (F): N 115.400 115.400 116.466 -1.066
RESID 53 (F): HA 4.577 4.577 4.376 0.201
RESID 53 (F): C 174.993 174.993 175.914 -0.921
RESID 53 (F): CA 56.895 56.895 58.758 -1.863
RESID 53 (F): CB 39.533 39.533 39.926 -0.393
RESID 53 (F): H 7.216 7.216 7.197 0.019
RESID 54 (L): N 118.096 118.096 119.563 -1.467
RESID 54 (L): HA 4.091 4.091 3.910 0.181
RESID 54 (L): C 175.467 175.467 176.372 -0.905
RESID 54 (L): CA 53.571 53.571 54.033 -0.462
RESID 54 (L): CB 41.707 41.707 41.623 0.084
RESID 54 (L): H 6.668 6.668 7.244 -0.576
RESID 55 (D): N 123.723 123.723 122.786 0.937
RESID 55 (D): HA 4.815 4.815 4.597 0.218
RESID 55 (D): C 177.896 177.896 176.743 1.153
RESID 55 (D): CA 53.098 53.098 54.511 -1.413
RESID 55 (D): CB 42.662 42.662 42.042 0.620
RESID 55 (D): H 8.687 8.687 8.450 0.237
RESID 56 (R): N 124.370 124.370 126.852 -2.482
RESID 56 (R): HA 4.310 4.310 4.064 0.246
RESID 56 (R): C 178.201 178.201 175.462 2.739
RESID 56 (R): CA 58.958 58.958 57.112 1.846
RESID 56 (R): CB 30.578 30.578 28.043 2.535
RESID 56 (R): H 8.758 8.758 8.868 -0.110
RESID 57 (R): N 120.411 120.411 118.719 1.692
RESID 57 (R): HA 4.294 4.294 4.353 -0.059
RESID 57 (R): C 177.064 177.064 174.777 2.287
RESID 57 (R): CA 57.532 57.532 56.416 1.116
RESID 57 (R): CB 30.692 30.692 32.065 -1.373
RESID 57 (R): H 9.150 9.150 8.637 0.513
RESID 58 (L): N 119.445 119.445 121.438 -1.993
RESID 58 (L): HA 4.704 4.704 4.530 0.174
RESID 58 (L): C 176.450 176.450 176.035 0.415
RESID 58 (L): CA 54.279 54.279 53.465 0.814
RESID 58 (L): CB 43.258 43.258 43.490 -0.232
RESID 58 (L): H 8.328 8.328 7.777 0.551
RESID 59 (S): N 116.536 116.536 113.169 3.367
RESID 59 (S): HA 5.505 5.505 5.286 0.219
RESID 59 (S): C 173.263 173.263 173.254 0.009
RESID 59 (S): CA 57.199 57.199 56.699 0.500
RESID 59 (S): CB 65.064 65.064 65.388 -0.324
RESID 59 (S): H 8.470 8.470 8.285 0.185
RESID 60 (Y): N 120.274 120.274 121.919 -1.645
RESID 60 (Y): HA 4.277 4.277 5.087 -0.810
RESID 60 (Y): C 175.560 175.560 175.855 -0.295
RESID 60 (Y): CA 56.472 56.472 56.343 0.129
RESID 60 (Y): CB 41.507 41.507 40.101 1.406
RESID 60 (Y): H 8.897 8.897 9.135 -0.238
RESID 61 (F): N 123.635 123.635 121.830 1.805
RESID 61 (F): HA 5.288 5.288 4.598 0.690
RESID 61 (F): C 175.433 175.433 175.642 -0.209
RESID 61 (F): CA 61.075 61.075 60.990 0.085
RESID 61 (F): CB 40.869 40.869 39.519 1.350
RESID 61 (F): H 9.521 9.521 8.779 0.742
RESID 62 (L): N 114.382 114.382 119.516 -5.134
RESID 62 (L): HA 5.073 5.073 5.019 0.054
RESID 62 (L): C 179.521 179.521 178.042 1.479
RESID 62 (L): CA 51.783 51.783 53.054 -1.271
RESID 62 (L): CB 46.276 46.276 44.563 1.712
RESID 62 (L): H 8.394 8.394 8.223 0.171
RESID 63 (G): N 106.675 106.675 107.807 -1.132
RESID 63 (G): C 172.404 172.404 173.292 -0.888
RESID 63 (G): CA 48.393 48.393 46.011 2.382
RESID 63 (G): H 9.253 9.253 8.492 0.761
RESID 64 (L): N 124.754 124.754 114.253 10.501
RESID 64 (L): HA 4.584 4.584 4.976 -0.392
RESID 64 (L): CA 54.302 54.302 52.703 1.599
RESID 64 (L): CB 43.272 43.272 42.899 0.373
RESID 64 (L): H 6.840 6.840 7.045 -0.205
RESID 65 (R): N 124.476 124.476 121.906 2.570
RESID 65 (R): HA 5.160 5.160 4.454 0.706
RESID 65 (R): C 174.245 174.245 173.777 0.468
RESID 65 (R): CA 54.904 54.904 54.936 -0.032
RESID 65 (R): CB 34.531 34.531 33.859 0.672
RESID 65 (R): H 8.218 8.218 8.749 -0.531
RESID 66 (D): N 126.754 126.754 124.927 1.827
RESID 66 (D): HA 4.429 4.429 4.663 -0.234
RESID 66 (D): C 176.516 176.516 175.301 1.215
RESID 66 (D): CA 51.854 51.854 51.874 -0.020
RESID 66 (D): CB 39.768 39.768 43.781 -4.013
RESID 66 (D): H 8.756 8.756 8.561 0.195
RESID 67 (E): N 123.390 123.390 119.546 3.844
RESID 67 (E): HA 3.776 3.776 4.321 -0.545
RESID 67 (E): C 175.648 175.648 174.876 0.772
RESID 67 (E): CA 58.848 58.848 56.129 2.719
RESID 67 (E): CB 30.316 30.316 30.936 -0.620
RESID 67 (E): H 8.488 8.488 8.529 -0.041
RESID 68 (N): N 114.882 114.882 118.643 -3.761
RESID 68 (N): HA 4.664 4.664 4.665 -0.001
RESID 68 (N): C 174.482 174.482 174.083 0.399
RESID 68 (N): CA 52.914 52.914 53.300 -0.386
RESID 68 (N): CB 39.412 39.412 40.090 -0.678
RESID 68 (N): H 8.336 8.336 8.214 0.122
RESID 69 (A): N 118.915 118.915 121.201 -2.286
RESID 69 (A): HA 3.874 3.874 3.856 0.018
RESID 69 (A): C 177.082 177.082 176.540 0.542
RESID 69 (A): CA 53.632 53.632 53.287 0.345
RESID 69 (A): CB 17.171 17.171 16.575 0.596
RESID 69 (A): H 7.444 7.444 8.204 -0.760
RESID 70 (K): N 117.439 117.439 119.168 -1.729
RESID 70 (K): HA 4.318 4.318 3.935 0.383
RESID 70 (K): C 177.726 177.726 178.271 -0.545
RESID 70 (K): CA 55.423 55.423 57.561 -2.138
RESID 70 (K): CB 32.736 32.736 32.783 -0.047
RESID 70 (K): H 7.925 7.925 8.748 -0.823
RESID 71 (G): C 175.127 175.127 173.532 1.595
RESID 71 (G): CA 45.674 45.674 45.323 0.351
RESID 72 (Q): N 124.084 124.084 121.142 2.942
RESID 72 (Q): HA 4.391 4.391 4.364 0.027
RESID 72 (Q): C 174.283 174.283 174.669 -0.386
RESID 72 (Q): CA 53.157 53.157 54.273 -1.116
RESID 72 (Q): CB 27.633 27.633 28.480 -0.847
RESID 72 (Q): H 7.749 7.749 7.939 -0.190
RESID 73 (W): N 121.803 121.803 125.052 -3.249
RESID 73 (W): HA 3.905 3.905 4.312 -0.407
RESID 73 (W): C 175.776 175.776 176.280 -0.504
RESID 73 (W): CA 56.821 56.821 57.977 -1.157
RESID 73 (W): CB 28.876 28.876 30.162 -1.286
RESID 73 (W): H 6.599 6.599 8.202 -1.603
RESID 74 (R): N 119.549 119.549 121.819 -2.270
RESID 74 (R): HA 4.706 4.706 4.937 -0.231
RESID 74 (R): C 176.980 176.980 175.207 1.773
RESID 74 (R): CA 54.333 54.333 55.232 -0.899
RESID 74 (R): CB 34.623 34.623 33.041 1.582
RESID 74 (R): H 8.443 8.443 8.217 0.226
RESID 75 (W): N 125.690 125.690 127.040 -1.350
RESID 75 (W): HA 5.427 5.427 5.372 0.055
RESID 75 (W): C 180.474 180.474 177.804 2.670
RESID 75 (W): CA 55.766 55.766 57.252 -1.486
RESID 75 (W): CB 31.030 31.030 30.123 0.907
RESID 75 (W): H 9.052 9.052 9.136 -0.084
RESID 76 (V): HA 4.278 4.278 4.079 0.199
RESID 76 (V): C 175.431 175.431 176.068 -0.637
RESID 76 (V): CA 64.564 64.564 64.160 0.404
RESID 76 (V): CB 32.369 32.369 32.316 0.052
RESID 77 (D): N 119.941 119.941 119.680 0.261
RESID 77 (D): HA 3.978 3.978 4.837 -0.859
RESID 77 (D): C 176.293 176.293 176.029 0.264
RESID 77 (D): CA 52.759 52.759 54.629 -1.870
RESID 77 (D): CB 40.410 40.410 40.715 -0.305
RESID 77 (D): H 8.004 8.004 8.705 -0.701
RESID 78 (Q): N 109.962 109.962 114.988 -5.026
RESID 78 (Q): HA 4.125 4.125 4.012 0.113
RESID 78 (Q): C 176.387 176.387 174.510 1.877
RESID 78 (Q): CA 57.792 57.792 58.288 -0.497
RESID 78 (Q): CB 26.101 26.101 26.474 -0.373
RESID 78 (Q): H 8.124 8.124 7.728 0.396
RESID 79 (T): N 121.656 121.656 117.884 3.772
RESID 79 (T): HA 4.250 4.250 4.257 -0.007
RESID 79 (T): C 172.901 172.901 172.888 0.013
RESID 79 (T): CA 63.165 63.165 62.981 0.184
RESID 79 (T): CB 69.427 69.427 68.541 0.886
RESID 79 (T): H 8.172 8.172 8.039 0.133
RESID 80 (P): HA 4.522 4.522 4.654 -0.132
RESID 80 (P): C 176.940 176.940 176.299 0.641
RESID 80 (P): CA 63.688 63.688 62.738 0.950
RESID 80 (P): CB 32.187 32.187 32.501 -0.314
RESID 81 (F): N 125.403 125.403 122.186 3.217
RESID 81 (F): HA 4.909 4.909 4.895 0.014
RESID 81 (F): C 174.853 174.853 174.993 -0.140
RESID 81 (F): CA 58.353 58.353 58.690 -0.337
RESID 81 (F): CB 40.019 40.019 39.784 0.235
RESID 81 (F): H 9.015 9.015 8.574 0.441
RESID 82 (N): N 129.264 129.264 127.680 1.584
RESID 82 (N): HA 5.055 5.055 4.850 0.205
RESID 82 (N): C 173.643 173.643 174.089 -0.446
RESID 82 (N): CA 48.803 48.803 50.586 -1.783
RESID 82 (N): CB 39.495 39.495 39.191 0.304
RESID 82 (N): H 8.985 8.985 8.538 0.447
RESID 83 (P): HA 4.003 4.003 4.086 -0.083
RESID 83 (P): C 177.123 177.123 177.192 -0.069
RESID 83 (P): CA 63.785 63.785 64.581 -0.796
RESID 83 (P): CB 32.514 32.514 31.908 0.606
RESID 84 (R): N 114.801 114.801 116.142 -1.341
RESID 84 (R): HA 4.323 4.323 4.306 0.017
RESID 84 (R): C 176.890 176.890 176.297 0.593
RESID 84 (R): CA 56.003 56.003 56.051 -0.048
RESID 84 (R): CB 30.158 30.158 30.344 -0.186
RESID 84 (R): H 7.697 7.697 7.938 -0.241
RESID 85 (R): N 123.958 123.958 118.651 5.307
RESID 85 (R): HA 4.305 4.305 4.157 0.148
RESID 85 (R): C 173.017 173.017 174.213 -1.196
RESID 85 (R): CA 53.809 53.809 54.849 -1.040
RESID 85 (R): CB 30.040 30.040 30.486 -0.446
RESID 85 (R): H 7.596 7.596 7.241 0.355
RESID 86 (V): N 110.039 110.039 119.229 -9.190
RESID 86 (V): HA 3.799 3.799 2.843 0.956
RESID 86 (V): CA 58.266 58.266 60.538 -2.272
RESID 86 (V): CB 34.226 34.226 32.392 1.834
RESID 86 (V): H 6.570 6.570 6.935 -0.365
RESID 87 (F): HA 4.322 4.322 4.477 -0.155
RESID 87 (F): C 173.471 173.471 174.361 -0.890
RESID 87 (F): CA 55.377 55.377 55.121 0.256
RESID 87 (F): CB 37.384 37.384 38.616 -1.232
RESID 88 (W): N 118.538 118.538 122.301 -3.763
RESID 88 (W): HA 4.802 4.802 4.631 0.171
RESID 88 (W): C 179.297 179.297 176.931 2.366
RESID 88 (W): CA 57.237 57.237 57.978 -0.741
RESID 88 (W): CB 31.550 31.550 30.101 1.449
RESID 88 (W): H 6.633 6.633 7.971 -1.338
RESID 89 (H): N 122.693 122.693 119.716 2.977
RESID 89 (H): HA 4.371 4.371 4.377 -0.006
RESID 89 (H): C 175.621 175.621 176.254 -0.633
RESID 89 (H): CA 58.121 58.121 60.201 -2.080
RESID 89 (H): CB 32.712 32.712 31.131 1.581
RESID 89 (H): H 9.473 9.473 8.618 0.855
RESID 90 (K): N 120.826 120.826 116.789 4.037
RESID 90 (K): HA 4.111 4.111 4.420 -0.309
RESID 90 (K): C 177.228 177.228 175.861 1.367
RESID 90 (K): CA 58.242 58.242 57.313 0.929
RESID 90 (K): CB 32.482 32.482 33.668 -1.186
RESID 90 (K): H 8.741 8.741 7.981 0.760
RESID 91 (N): N 117.166 117.166 118.466 -1.300
RESID 91 (N): HA 4.316 4.316 4.804 -0.488
RESID 91 (N): C 173.391 173.391 174.173 -0.782
RESID 91 (N): CA 55.335 55.335 53.439 1.896
RESID 91 (N): CB 37.385 37.385 39.330 -1.945
RESID 91 (N): H 8.906 8.906 8.485 0.421
RESID 92 (E): N 116.991 116.991 121.841 -4.850
RESID 92 (E): HA 4.287 4.287 4.410 -0.123
RESID 92 (E): C 173.188 173.188 175.015 -1.827
RESID 92 (E): CA 53.271 53.271 55.498 -2.227
RESID 92 (E): CB 30.454 30.454 29.778 0.676
RESID 92 (E): H 7.738 7.738 8.372 -0.634
RESID 95 (N): HA 4.644 4.644 4.841 -0.197
RESID 95 (N): C 175.699 175.699 173.385 2.314
RESID 95 (N): CA 53.459 53.459 53.671 -0.212
RESID 95 (N): CB 38.725 38.725 39.200 -0.475
RESID 96 (S): N 116.489 116.489 116.020 0.469
RESID 96 (S): HA 4.405 4.405 4.645 -0.240
RESID 96 (S): C 174.831 174.831 173.133 1.698
RESID 96 (S): CA 58.753 58.753 58.144 0.609
RESID 96 (S): CB 64.216 64.216 64.862 -0.646
RESID 96 (S): H 8.118 8.118 8.420 -0.302
RESID 97 (Q): N 121.023 121.023 121.202 -0.179
RESID 97 (Q): HA 4.252 4.252 4.740 -0.488
RESID 97 (Q): C 176.063 176.063 175.643 0.420
RESID 97 (Q): CA 55.957 55.957 54.453 1.504
RESID 97 (Q): CB 29.528 29.528 30.526 -0.998
RESID 97 (Q): H 8.371 8.371 9.020 -0.649
RESID 98 (G): N 110.498 110.498 108.695 1.803
RESID 98 (G): C 172.460 172.460 172.748 -0.288
RESID 98 (G): CA 44.936 44.936 46.278 -1.341
RESID 98 (G): H 8.080 8.080 7.960 0.120
RESID 99 (E): N 119.919 119.919 123.627 -3.708
RESID 99 (E): HA 4.271 4.271 4.428 -0.157
RESID 99 (E): C 176.605 176.605 175.174 1.431
RESID 99 (E): CA 56.508 56.508 54.734 1.774
RESID 99 (E): CB 29.469 29.469 27.641 1.828
RESID 99 (E): H 8.004 8.004 8.280 -0.276
RESID 100 (N): HA 5.280 5.280 5.217 0.063
RESID 100 (N): CA 53.381 53.381 52.686 0.695
RESID 100 (N): CB 41.917 41.917 40.785 1.132
RESID 101 (C): N 121.118 121.118 124.643 -3.525
RESID 101 (C): HA 5.490 5.490 5.056 0.434
RESID 101 (C): CA 59.338 59.338 58.345 0.993
RESID 101 (C): CB 43.778 43.778 30.549 13.229
RESID 101 (C): H 9.707 9.707 9.366 0.341
RESID 102 (V): HA 5.186 5.186 5.423 -0.237
RESID 102 (V): C 175.530 175.530 174.540 0.990
RESID 102 (V): CA 63.033 63.033 60.710 2.323
RESID 102 (V): CB 35.154 35.154 33.061 2.093
RESID 103 (V): N 115.890 115.890 118.152 -2.262
RESID 103 (V): HA 5.348 5.348 4.842 0.506
RESID 103 (V): C 175.136 175.136 174.921 0.215
RESID 103 (V): CA 57.737 57.737 59.273 -1.536
RESID 103 (V): CB 35.134 35.134 35.158 -0.024
RESID 103 (V): H 8.698 8.698 8.654 0.044
RESID 104 (L): N 124.477 124.477 123.830 0.647
RESID 104 (L): HA 4.976 4.976 5.119 -0.143
RESID 104 (L): C 176.248 176.248 176.607 -0.359
RESID 104 (L): CA 54.993 54.993 54.833 0.161
RESID 104 (L): CB 44.842 44.842 41.481 3.361
RESID 104 (L): H 9.453 9.453 9.091 0.362
RESID 105 (V): N 123.109 123.109 124.905 -1.796
RESID 105 (V): HA 5.015 5.015 4.548 0.467
RESID 105 (V): C 173.635 173.635 173.904 -0.269
RESID 105 (V): CA 61.233 61.233 59.366 1.867
RESID 105 (V): CB 36.634 36.634 35.557 1.077
RESID 105 (V): H 9.477 9.477 9.184 0.293
RESID 106 (Y): N 136.491 136.491 128.978 7.513
RESID 106 (Y): HA 4.465 4.465 3.905 0.560
RESID 106 (Y): C 175.009 175.009 173.593 1.416
RESID 106 (Y): CA 57.049 57.049 57.543 -0.494
RESID 106 (Y): CB 37.951 37.951 37.919 0.032
RESID 106 (Y): H 9.509 9.509 7.808 1.701
RESID 107 (N): N 124.433 124.433 126.336 -1.903
RESID 107 (N): HA 4.550 4.550 4.538 0.012
RESID 107 (N): C 173.919 173.919 173.838 0.081
RESID 107 (N): CA 52.609 52.609 53.174 -0.565
RESID 107 (N): CB 41.010 41.010 40.658 0.351
RESID 107 (N): H 8.329 8.329 8.052 0.277
RESID 108 (Q): N 119.681 119.681 121.791 -2.110
RESID 108 (Q): HA 3.654 3.654 3.981 -0.327
RESID 108 (Q): C 175.060 175.060 174.907 0.153
RESID 108 (Q): CA 57.606 57.606 57.037 0.569
RESID 108 (Q): CB 26.264 26.264 27.812 -1.548
RESID 108 (Q): H 8.558 8.558 8.796 -0.238
RESID 109 (D): N 109.712 109.712 113.295 -3.583
RESID 109 (D): HA 3.977 3.977 4.109 -0.132
RESID 109 (D): C 174.354 174.354 175.253 -0.899
RESID 109 (D): CA 55.199 55.199 55.859 -0.660
RESID 109 (D): CB 40.026 40.026 40.620 -0.593
RESID 109 (D): H 8.199 8.199 8.190 0.009
RESID 110 (K): N 115.590 115.590 117.930 -2.340
RESID 110 (K): HA 4.552 4.552 4.561 -0.009
RESID 110 (K): C 174.674 174.674 175.889 -1.215
RESID 110 (K): CA 55.469 55.469 55.207 0.262
RESID 110 (K): CB 35.589 35.589 33.007 2.582
RESID 110 (K): H 7.081 7.081 6.990 0.091
RESID 111 (W): N 122.248 122.248 125.469 -3.221
RESID 111 (W): HA 5.073 5.073 5.446 -0.373
RESID 111 (W): C 175.920 175.920 176.865 -0.945
RESID 111 (W): CA 57.189 57.189 57.627 -0.438
RESID 111 (W): CB 30.869 30.869 30.715 0.153
RESID 111 (W): H 8.650 8.650 8.762 -0.112
RESID 112 (A): N 124.184 124.184 122.079 2.105
RESID 112 (A): HA 4.168 4.168 4.822 -0.654
RESID 112 (A): C 174.995 174.995 175.392 -0.397
RESID 112 (A): CA 52.315 52.315 52.142 0.173
RESID 112 (A): CB 16.882 16.882 20.899 -4.017
RESID 112 (A): H 8.790 8.790 8.846 -0.056
RESID 113 (W): N 118.725 118.725 119.254 -0.529
RESID 113 (W): HA 6.156 6.156 5.506 0.650
RESID 113 (W): C 177.471 177.471 176.418 1.053
RESID 113 (W): CA 54.615 54.615 54.974 -0.359
RESID 113 (W): CB 32.374 32.374 29.626 2.748
RESID 113 (W): H 8.969 8.969 9.026 -0.057
RESID 114 (N): N 120.479 120.479 118.947 1.532
RESID 114 (N): HA 5.490 5.490 5.265 0.225
RESID 114 (N): C 174.708 174.708 173.710 0.998
RESID 114 (N): CA 51.758 51.758 52.013 -0.255
RESID 114 (N): CB 42.018 42.018 42.072 -0.054
RESID 114 (N): H 9.518 9.518 8.955 0.563
RESID 115 (D): N 118.209 118.209 125.453 -7.244
RESID 115 (D): HA 5.871 5.871 4.847 1.024
RESID 115 (D): C 174.291 174.291 175.460 -1.169
RESID 115 (D): CA 52.187 52.187 55.502 -3.315
RESID 115 (D): CB 40.504 40.504 41.410 -0.906
RESID 115 (D): H 8.563 8.563 8.794 -0.231
RESID 116 (V): N 118.669 118.669 116.850 1.819
RESID 116 (V): HA 4.895 4.895 4.905 -0.010
RESID 116 (V): C 172.334 172.334 173.329 -0.995
RESID 116 (V): CA 58.281 58.281 57.946 0.335
RESID 116 (V): CB 34.333 34.333 34.577 -0.244
RESID 116 (V): H 9.369 9.369 8.906 0.463
RESID 117 (P): HA 4.934 4.934 5.006 -0.072
RESID 117 (P): CA 63.076 63.076 62.595 0.481
RESID 117 (P): CB 32.359 32.359 32.019 0.340
RESID 118 (C): HA 4.450 4.450 4.472 -0.022
RESID 118 (C): C 175.583 175.583 175.717 -0.134
RESID 118 (C): CA 58.904 58.904 60.705 -1.800
RESID 118 (C): CB 43.841 43.841 26.614 17.227
RESID 119 (N): N 117.251 117.251 117.240 0.011
RESID 119 (N): HA 4.913 4.913 4.754 0.159
RESID 119 (N): C 174.849 174.849 173.756 1.093
RESID 119 (N): CA 53.142 53.142 52.216 0.926
RESID 119 (N): CB 37.076 37.076 37.844 -0.768
RESID 119 (N): H 8.411 8.411 8.159 0.252
RESID 120 (F): N 123.415 123.415 121.400 2.015
RESID 120 (F): HA 4.546 4.546 4.819 -0.273
RESID 120 (F): C 173.156 173.156 174.368 -1.212
RESID 120 (F): CA 58.360 58.360 56.712 1.648
RESID 120 (F): CB 40.449 40.449 42.265 -1.816
RESID 120 (F): H 8.097 8.097 7.750 0.347
RESID 121 (E): N 119.143 119.143 127.033 -7.890
RESID 121 (E): HA 4.553 4.553 4.209 0.344
RESID 121 (E): C 174.732 174.732 175.153 -0.421
RESID 121 (E): CA 54.588 54.588 57.272 -2.684
RESID 121 (E): CB 30.420 30.420 28.405 2.015
RESID 121 (E): H 7.012 7.012 8.523 -1.511
RESID 122 (A): N 125.793 125.793 126.932 -1.139
RESID 122 (A): HA 4.471 4.471 4.436 0.035
RESID 122 (A): C 177.616 177.616 175.640 1.976
RESID 122 (A): CA 51.243 51.243 50.582 0.661
RESID 122 (A): CB 20.602 20.602 22.427 -1.825
RESID 122 (A): H 8.441 8.441 8.774 -0.333
RESID 123 (S): N 115.420 115.420 114.382 1.038
RESID 123 (S): HA 4.522 4.522 5.249 -0.727
RESID 123 (S): C 172.514 172.514 174.592 -2.078
RESID 123 (S): CA 60.661 60.661 57.134 3.527
RESID 123 (S): CB 62.943 62.943 63.977 -1.034
RESID 123 (S): H 7.716 7.716 8.088 -0.372
RESID 124 (R): N 112.529 112.529 116.456 -3.927
RESID 124 (R): HA 5.490 5.490 5.005 0.485
RESID 124 (R): C 173.779 173.779 174.218 -0.439
RESID 124 (R): CA 55.939 55.939 55.470 0.469
RESID 124 (R): CB 31.925 31.925 33.786 -1.861
RESID 124 (R): H 8.840 8.840 9.032 -0.192
RESID 125 (I): N 116.525 116.525 121.072 -4.547
RESID 125 (I): HA 4.718 4.718 4.788 -0.070
RESID 125 (I): C 175.656 175.656 174.694 0.962
RESID 125 (I): CA 60.836 60.836 59.703 1.133
RESID 125 (I): CB 41.558 41.558 40.375 1.183
RESID 125 (I): H 6.989 6.989 8.349 -1.360
RESID 126 (C): N 123.910 123.910 127.090 -3.180
RESID 126 (C): HA 5.570 5.570 5.253 0.317
RESID 126 (C): C 173.662 173.662 173.795 -0.133
RESID 126 (C): CA 51.840 51.840 57.216 -5.376
RESID 126 (C): CB 39.141 39.141 28.291 10.850
RESID 126 (C): H 8.288 8.288 8.881 -0.593
RESID 127 (K): N 124.170 124.170 124.429 -0.259
RESID 127 (K): HA 5.619 5.619 4.888 0.731
RESID 127 (K): C 174.637 174.637 175.074 -0.437
RESID 127 (K): CA 55.235 55.235 54.151 1.084
RESID 127 (K): CB 38.518 38.518 33.683 4.835
RESID 127 (K): H 9.681 9.681 9.396 0.285
RESID 128 (I): N 129.226 129.226 124.553 4.673
RESID 128 (I): HA 4.900 4.900 4.875 0.025
RESID 128 (I): C 172.463 172.463 173.572 -1.109
RESID 128 (I): CA 58.384 58.384 57.397 0.987
RESID 128 (I): CB 43.888 43.888 42.176 1.712
RESID 128 (I): H 9.205 9.205 9.228 -0.023
RESID 129 (P): HA 4.991 4.991 4.379 0.612
RESID 129 (P): C 177.954 177.954 177.022 0.932
RESID 129 (P): CA 62.624 62.624 63.040 -0.416
RESID 129 (P): CB 32.501 32.501 32.125 0.376
RESID 130 (G): N 110.745 110.745 107.483 3.262
RESID 130 (G): C 175.022 175.022 175.427 -0.405
RESID 130 (G): CA 46.256 46.256 45.157 1.099
RESID 130 (G): H 8.673 8.673 8.181 0.492
RESID 131 (T): N 112.246 112.246 117.075 -4.829
RESID 131 (T): HA 4.427 4.427 3.947 0.480
RESID 131 (T): C 175.259 175.259 175.888 -0.629
RESID 131 (T): CA 61.500 61.500 64.455 -2.955
RESID 131 (T): CB 69.998 69.998 68.363 1.635
RESID 131 (T): H 7.870 7.870 8.038 -0.168
RESID 132 (T): N 116.455 116.455 115.832 0.623
RESID 132 (T): HA 4.281 4.281 4.190 0.091
RESID 132 (T): C 174.867 174.867 174.812 0.055
RESID 132 (T): CA 62.453 62.453 64.004 -1.551
RESID 132 (T): CB 69.868 69.868 68.251 1.617
RESID 132 (T): H 8.120 8.120 8.117 0.003
RESID 133 (L): N 124.001 124.001 119.159 4.842
RESID 133 (L): HA 4.262 4.262 4.265 -0.003
RESID 133 (L): C 177.365 177.365 177.944 -0.579
RESID 133 (L): CA 55.747 55.747 56.495 -0.748
RESID 133 (L): CB 42.322 42.322 41.771 0.551
RESID 133 (L): H 8.117 8.117 7.615 0.502
RESID 134 (N): N 119.222 119.222 117.612 1.610
RESID 134 (N): HA 4.621 4.621 4.697 -0.076
RESID 134 (N): C 175.725 175.725 176.097 -0.372
RESID 134 (N): CA 53.625 53.625 55.006 -1.381
RESID 134 (N): CB 38.836 38.836 39.218 -0.383
RESID 134 (N): H 8.325 8.325 7.631 0.694
RESID 135 (A): N 123.649 123.649 121.427 2.222
RESID 135 (A): HA 4.129 4.129 4.580 -0.451
RESID 135 (A): C 179.061 179.061 177.874 1.187
RESID 135 (A): CA 53.932 53.932 51.663 2.269
RESID 135 (A): CB 18.939 18.939 18.263 0.676
RESID 135 (A): H 8.205 8.205 8.155 0.050
RESID 136 (E): N 119.187 119.187 120.086 -0.899
RESID 136 (E): HA 4.205 4.205 4.072 0.134
RESID 136 (E): C 177.504 177.504 178.147 -0.643
RESID 136 (E): CA 57.879 57.879 58.848 -0.969
RESID 136 (E): CB 29.646 29.646 28.829 0.817
RESID 136 (E): H 8.349 8.349 7.839 0.510
RESID 137 (N): N 118.988 118.988 117.488 1.500
RESID 137 (N): HA 4.637 4.637 4.716 -0.079
RESID 137 (N): C 176.785 176.785 177.355 -0.570
RESID 137 (N): CA 54.474 54.474 54.258 0.216
RESID 137 (N): CB 38.709 38.709 38.453 0.256
RESID 137 (N): H 8.259 8.259 8.132 0.127
RESID 138 (L): N 121.438 121.438 121.714 -0.276
RESID 138 (L): HA 4.135 4.135 3.977 0.158
RESID 138 (L): C 178.872 178.872 177.883 0.989
RESID 138 (L): CA 56.927 56.927 58.226 -1.299
RESID 138 (L): CB 42.001 42.001 42.236 -0.235
RESID 138 (L): H 8.084 8.084 7.869 0.215
RESID 139 (Y): N 120.558 120.558 118.571 1.987
RESID 139 (Y): HA 4.286 4.286 4.249 0.037
RESID 139 (Y): C 177.587 177.587 177.069 0.518
RESID 139 (Y): CA 60.145 60.145 60.916 -0.771
RESID 139 (Y): CB 38.366 38.366 38.612 -0.246
RESID 139 (Y): H 8.130 8.130 7.603 0.527
RESID 140 (F): N 120.508 120.508 120.067 0.441
RESID 140 (F): HA 4.355 4.355 4.310 0.045
RESID 140 (F): C 177.425 177.425 176.726 0.699
RESID 140 (F): CA 59.630 59.630 60.377 -0.747
RESID 140 (F): CB 39.252 39.252 39.285 -0.033
RESID 140 (F): H 8.275 8.275 7.878 0.397
RESID 141 (Q): N 119.274 119.274 117.593 1.681
RESID 141 (Q): HA 4.113 4.113 4.181 -0.068
RESID 141 (Q): C 176.976 176.976 176.333 0.643
RESID 141 (Q): CA 57.363 57.363 56.676 0.687
RESID 141 (Q): CB 29.028 29.028 29.503 -0.475
RESID 141 (Q): H 8.250 8.250 7.959 0.291
N HA C CA CB H
RESID 3 (C): -4.141 0.046 -1.002 -4.562 9.888 -0.064
RESID 5 (I): ----- -0.078 0.248 0.508 0.043 -----
RESID 6 (D): -8.633 -0.056 ----- ----- ----- -0.048
RESID 7 (W): 1.460 -0.009 -0.678 0.078 -0.452 0.391
RESID 8 (R): -6.121 0.503 0.352 -0.871 1.994 0.359
RESID 9 (A): -3.033 0.490 0.500 0.305 3.201 0.683
RESID 10 (F): -6.982 -0.520 -0.260 0.887 -0.465 -0.917
RESID 11 (Q): 1.699 -0.193 -0.006 -0.686 -1.507 0.099
RESID 12 (S): 0.354 -0.475 0.637 1.577 -2.329 -0.195
RESID 13 (N): 0.336 0.049 0.881 0.532 2.604 0.483
RESID 14 (C): 0.747 0.356 0.874 -5.122 13.645 -0.355
RESID 15 (Y): 0.017 0.560 1.933 1.380 2.633 0.824
RESID 16 (F): -0.234 0.271 0.173 -0.815 -2.151 -0.197
RESID 17 (P): ----- 0.353 0.263 -0.316 -0.001 -----
RESID 18 (L): 0.404 0.027 -0.243 1.138 1.432 -0.067
RESID 19 (T): -2.650 0.264 1.763 0.950 0.411 -0.319
RESID 20 (D): -0.183 -0.117 -0.565 -0.243 -1.464 0.965
RESID 21 (N): -2.534 0.061 1.793 -0.800 1.057 -0.456
RESID 22 (K): -2.519 0.048 0.006 2.430 3.840 0.041
RESID 23 (T): -5.345 0.865 2.747 0.991 1.859 -0.807
RESID 24 (W): 2.038 -0.471 1.297 1.918 1.460 -0.062
RESID 25 (A): -0.161 0.026 2.465 0.854 0.185 1.359
RESID 26 (E): -1.648 0.177 0.868 -0.784 1.151 -0.249
RESID 27 (S): 5.367 -0.142 -1.952 1.244 -0.514 0.171
RESID 28 (E): 4.176 0.334 0.271 0.399 -2.033 0.758
RESID 29 (R): 3.019 -0.157 1.655 2.117 0.219 0.404
RESID 30 (N): 2.163 -0.259 2.301 2.704 0.124 -0.160
RESID 31 (C): -0.302 -0.522 1.565 -3.095 5.908 0.417
RESID 32 (S): 5.190 0.490 3.711 0.579 0.539 -0.007
RESID 33 (G): 1.840 ----- -0.506 -0.818 ----- -0.076
RESID 34 (M): -1.065 -0.125 -0.654 0.951 2.022 -0.321
RESID 35 (G): -2.036 ----- -0.040 0.070 ----- 0.118
RESID 36 (A): -0.747 0.081 -1.505 -1.305 3.600 -0.036
RESID 37 (H): -10.436 0.148 0.267 0.161 1.116 -1.040
RESID 38 (L): -0.218 0.742 2.199 0.164 2.087 1.855
RESID 39 (M): -5.933 -0.579 -0.322 3.900 3.343 0.025
RESID 40 (T): 1.891 -1.004 -0.878 -0.541 0.827 -1.494
RESID 41 (I): ----- 0.002 -1.879 -2.429 1.982 -----
RESID 42 (S): -1.100 -0.050 -0.130 -0.010 -0.236 -0.676
RESID 43 (T): -3.599 -0.066 -0.613 -0.519 1.088 -0.048
RESID 44 (E): 1.306 -0.623 -0.424 -0.457 0.149 0.255
RESID 45 (A): -2.257 -0.191 0.653 0.077 -0.003 -0.059
RESID 46 (E): -0.420 0.266 -0.950 -0.255 1.011 -0.081
RESID 47 (Q): 0.220 -0.164 -1.781 1.112 1.877 -1.015
RESID 48 (N): -2.088 -0.046 -0.525 -1.170 -0.979 0.654
RESID 49 (F): 0.556 -0.090 -0.808 -1.077 -0.863 -0.851
RESID 50 (I): -4.050 -0.345 0.205 -3.120 1.326 -1.295
RESID 51 (I): -0.147 -0.108 0.634 1.580 0.639 -0.042
RESID 52 (Q): -0.879 -0.153 -0.211 -0.020 0.110 -0.661
RESID 53 (F): -1.066 0.201 -0.921 -1.863 -0.393 0.019
RESID 54 (L): -1.467 0.181 -0.905 -0.462 0.084 -0.576
RESID 55 (D): 0.937 0.218 1.153 -1.413 0.620 0.237
RESID 56 (R): -2.482 0.246 2.739 1.846 2.535 -0.110
RESID 57 (R): 1.692 -0.059 2.287 1.116 -1.373 0.513
RESID 58 (L): -1.993 0.174 0.415 0.814 -0.232 0.551
RESID 59 (S): 3.367 0.219 0.009 0.500 -0.324 0.185
RESID 60 (Y): -1.645 -0.810 -0.295 0.129 1.406 -0.238
RESID 61 (F): 1.805 0.690 -0.209 0.085 1.350 0.742
RESID 62 (L): -5.134 0.054 1.479 -1.271 1.712 0.171
RESID 63 (G): -1.132 ----- -0.888 2.382 ----- 0.761
RESID 64 (L): 10.501 -0.392 ----- 1.599 0.373 -0.205
RESID 65 (R): 2.570 0.706 0.468 -0.032 0.672 -0.531
RESID 66 (D): 1.827 -0.234 1.215 -0.020 -4.013 0.195
RESID 67 (E): 3.844 -0.545 0.772 2.719 -0.620 -0.041
RESID 68 (N): -3.761 -0.001 0.399 -0.386 -0.678 0.122
RESID 69 (A): -2.286 0.018 0.542 0.345 0.596 -0.760
RESID 70 (K): -1.729 0.383 -0.545 -2.138 -0.047 -0.823
RESID 71 (G): ----- ----- 1.595 0.351 ----- -----
RESID 72 (Q): 2.942 0.027 -0.386 -1.116 -0.847 -0.190
RESID 73 (W): -3.249 -0.407 -0.504 -1.157 -1.286 -1.603
RESID 74 (R): -2.270 -0.231 1.773 -0.899 1.582 0.226
RESID 75 (W): -1.350 0.055 2.670 -1.486 0.907 -0.084
RESID 76 (V): ----- 0.199 -0.637 0.404 0.052 -----
RESID 77 (D): 0.261 -0.859 0.264 -1.870 -0.305 -0.701
RESID 78 (Q): -5.026 0.113 1.877 -0.497 -0.373 0.396
RESID 79 (T): 3.772 -0.007 0.013 0.184 0.886 0.133
RESID 80 (P): ----- -0.132 0.641 0.950 -0.314 -----
RESID 81 (F): 3.217 0.014 -0.140 -0.337 0.235 0.441
RESID 82 (N): 1.584 0.205 -0.446 -1.783 0.304 0.447
RESID 83 (P): ----- -0.083 -0.069 -0.796 0.606 -----
RESID 84 (R): -1.341 0.017 0.593 -0.048 -0.186 -0.241
RESID 85 (R): 5.307 0.148 -1.196 -1.040 -0.446 0.355
RESID 86 (V): -9.190 0.956 ----- -2.272 1.834 -0.365
RESID 87 (F): ----- -0.155 -0.890 0.256 -1.232 -----
RESID 88 (W): -3.763 0.171 2.366 -0.741 1.449 -1.338
RESID 89 (H): 2.977 -0.006 -0.633 -2.080 1.581 0.855
RESID 90 (K): 4.037 -0.309 1.367 0.929 -1.186 0.760
RESID 91 (N): -1.300 -0.488 -0.782 1.896 -1.945 0.421
RESID 92 (E): -4.850 -0.123 -1.827 -2.227 0.676 -0.634
RESID 95 (N): ----- -0.197 2.314 -0.212 -0.475 -----
RESID 96 (S): 0.469 -0.240 1.698 0.609 -0.646 -0.302
RESID 97 (Q): -0.179 -0.488 0.420 1.504 -0.998 -0.649
RESID 98 (G): 1.803 ----- -0.288 -1.341 ----- 0.120
RESID 99 (E): -3.708 -0.157 1.431 1.774 1.828 -0.276
RESID 100 (N): ----- 0.063 ----- 0.695 1.132 -----
RESID 101 (C): -3.525 0.434 ----- 0.993 13.229 0.341
RESID 102 (V): ----- -0.237 0.990 2.323 2.093 -----
RESID 103 (V): -2.262 0.506 0.215 -1.536 -0.024 0.044
RESID 104 (L): 0.647 -0.143 -0.359 0.161 3.361 0.362
RESID 105 (V): -1.796 0.467 -0.269 1.867 1.077 0.293
RESID 106 (Y): 7.513 0.560 1.416 -0.494 0.032 1.701
RESID 107 (N): -1.903 0.012 0.081 -0.565 0.351 0.277
RESID 108 (Q): -2.110 -0.327 0.153 0.569 -1.548 -0.238
RESID 109 (D): -3.583 -0.132 -0.899 -0.660 -0.593 0.009
RESID 110 (K): -2.340 -0.009 -1.215 0.262 2.582 0.091
RESID 111 (W): -3.221 -0.373 -0.945 -0.438 0.153 -0.112
RESID 112 (A): 2.105 -0.654 -0.397 0.173 -4.017 -0.056
RESID 113 (W): -0.529 0.650 1.053 -0.359 2.748 -0.057
RESID 114 (N): 1.532 0.225 0.998 -0.255 -0.054 0.563
RESID 115 (D): -7.244 1.024 -1.169 -3.315 -0.906 -0.231
RESID 116 (V): 1.819 -0.010 -0.995 0.335 -0.244 0.463
RESID 117 (P): ----- -0.072 ----- 0.481 0.340 -----
RESID 118 (C): ----- -0.022 -0.134 -1.800 17.227 -----
RESID 119 (N): 0.011 0.159 1.093 0.926 -0.768 0.252
RESID 120 (F): 2.015 -0.273 -1.212 1.648 -1.816 0.347
RESID 121 (E): -7.890 0.344 -0.421 -2.684 2.015 -1.511
RESID 122 (A): -1.139 0.035 1.976 0.661 -1.825 -0.333
RESID 123 (S): 1.038 -0.727 -2.078 3.527 -1.034 -0.372
RESID 124 (R): -3.927 0.485 -0.439 0.469 -1.861 -0.192
RESID 125 (I): -4.547 -0.070 0.962 1.133 1.183 -1.360
RESID 126 (C): -3.180 0.317 -0.133 -5.376 10.850 -0.593
RESID 127 (K): -0.259 0.731 -0.437 1.084 4.835 0.285
RESID 128 (I): 4.673 0.025 -1.109 0.987 1.712 -0.023
RESID 129 (P): ----- 0.612 0.932 -0.416 0.376 -----
RESID 130 (G): 3.262 ----- -0.405 1.099 ----- 0.492
RESID 131 (T): -4.829 0.480 -0.629 -2.955 1.635 -0.168
RESID 132 (T): 0.623 0.091 0.055 -1.551 1.617 0.003
RESID 133 (L): 4.842 -0.003 -0.579 -0.748 0.551 0.502
RESID 134 (N): 1.610 -0.076 -0.372 -1.381 -0.383 0.694
RESID 135 (A): 2.222 -0.451 1.187 2.269 0.676 0.050
RESID 136 (E): -0.899 0.134 -0.643 -0.969 0.817 0.510
RESID 137 (N): 1.500 -0.079 -0.570 0.216 0.256 0.127
RESID 138 (L): -0.276 0.158 0.989 -1.299 -0.235 0.215
RESID 139 (Y): 1.987 0.037 0.518 -0.771 -0.246 0.527
RESID 140 (F): 0.441 0.045 0.699 -0.747 -0.033 0.397
RESID 141 (Q): 1.681 -0.068 0.643 0.687 -0.475 0.291
DATA CS_STAT_INFO N RMS: 3.411 ppm Count: 122 Average Difference: 0.562 +/- 3.378 ppm
DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 143 Average Difference: -0.023 +/- 0.361 ppm
DATA CS_STAT_INFO C RMS: 1.162 ppm Count: 131 Average Difference: -0.228 +/- 1.144 ppm
DATA CS_STAT_INFO CA RMS: 1.534 ppm Count: 136 Average Difference: 0.096 +/- 1.537 ppm
DATA CS_STAT_INFO CB RMS: 3.030 ppm Count: 130 Average Difference: -0.912 +/- 2.901 ppm
DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 122 Average Difference: 0.001 +/- 0.591 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 2 (V): HA 3.787 3.787 4.140 -0.353
RESID 2 (V): C 172.250 172.250 174.540 -2.290
RESID 2 (V): CA 61.294 61.294 62.304 -1.010
RESID 2 (V): CB 33.708 33.708 30.984 2.724
RESID 3 (C): N 121.988 121.988 125.153 -3.165
RESID 3 (C): HA 5.205 5.205 4.601 0.604
RESID 3 (C): C 171.993 171.993 172.467 -0.474
RESID 3 (C): CA 52.044 52.044 56.721 -4.677
RESID 3 (C): CB 39.461 39.461 28.725 10.736
RESID 3 (C): H 8.628 8.628 8.496 0.132
RESID 5 (I): HA 3.823 3.823 3.931 -0.108
RESID 5 (I): C 176.622 176.622 176.840 -0.218
RESID 5 (I): CA 63.300 63.300 63.347 -0.047
RESID 5 (I): CB 38.044 38.044 38.514 -0.470
RESID 6 (D): N 117.894 117.894 119.317 -1.423
RESID 6 (D): HA 4.344 4.344 4.485 -0.141
RESID 6 (D): H 8.606 8.606 8.465 0.141
RESID 7 (W): N 120.564 120.564 120.607 -0.043
RESID 7 (W): HA 4.690 4.690 4.791 -0.101
RESID 7 (W): C 176.415 176.415 176.687 -0.272
RESID 7 (W): CA 58.038 58.038 57.841 0.197
RESID 7 (W): CB 28.771 28.771 29.353 -0.582
RESID 7 (W): H 8.208 8.208 7.383 0.825
RESID 8 (R): N 119.872 119.872 124.205 -4.333
RESID 8 (R): HA 4.686 4.686 4.472 0.214
RESID 8 (R): C 176.146 176.146 175.583 0.563
RESID 8 (R): CA 53.941 53.941 54.438 -0.497
RESID 8 (R): CB 31.563 31.563 31.178 0.385
RESID 8 (R): H 9.456 9.456 9.091 0.365
RESID 9 (A): N 127.265 127.265 129.627 -2.362
RESID 9 (A): HA 5.391 5.391 4.962 0.429
RESID 9 (A): C 176.927 176.927 176.445 0.482
RESID 9 (A): CA 52.010 52.010 51.032 0.978
RESID 9 (A): CB 22.663 22.663 20.302 2.361
RESID 9 (A): H 8.819 8.819 8.595 0.224
RESID 10 (F): N 120.450 120.450 126.375 -5.925
RESID 10 (F): HA 4.194 4.194 4.872 -0.678
RESID 10 (F): C 174.606 174.606 174.986 -0.380
RESID 10 (F): CA 58.526 58.526 57.650 0.876
RESID 10 (F): CB 40.861 40.861 41.677 -0.816
RESID 10 (F): H 8.202 8.202 8.885 -0.683
RESID 11 (Q): N 126.391 126.391 124.289 2.102
RESID 11 (Q): HA 3.461 3.461 3.516 -0.055
RESID 11 (Q): C 175.859 175.859 176.378 -0.519
RESID 11 (Q): CA 57.252 57.252 58.343 -1.091
RESID 11 (Q): CB 25.962 25.962 27.205 -1.243
RESID 11 (Q): H 8.872 8.872 8.627 0.245
RESID 12 (S): N 113.087 113.087 115.659 -2.572
RESID 12 (S): HA 4.252 4.252 4.375 -0.123
RESID 12 (S): C 173.339 173.339 173.807 -0.468
RESID 12 (S): CA 59.795 59.795 57.654 2.141
RESID 12 (S): CB 62.943 62.943 63.566 -0.623
RESID 12 (S): H 8.189 8.189 8.162 0.027
RESID 13 (N): N 118.336 118.336 119.517 -1.181
RESID 13 (N): HA 5.256 5.256 4.801 0.455
RESID 13 (N): C 174.330 174.330 173.917 0.413
RESID 13 (N): CA 52.342 52.342 53.386 -1.044
RESID 13 (N): CB 43.458 43.458 40.807 2.651
RESID 13 (N): H 8.242 8.242 8.019 0.223
RESID 14 (C): N 118.315 118.315 117.377 0.938
RESID 14 (C): HA 5.861 5.861 5.340 0.521
RESID 14 (C): C 174.314 174.314 173.223 1.091
RESID 14 (C): CA 53.685 53.685 58.191 -4.506
RESID 14 (C): CB 44.019 44.019 30.105 13.914
RESID 14 (C): H 8.592 8.592 8.700 -0.108
RESID 15 (Y): N 121.588 121.588 120.534 1.054
RESID 15 (Y): HA 5.777 5.777 5.383 0.394
RESID 15 (Y): C 176.333 176.333 174.155 2.178
RESID 15 (Y): CA 57.616 57.616 55.635 1.981
RESID 15 (Y): CB 44.583 44.583 41.155 3.428
RESID 15 (Y): H 9.947 9.947 9.591 0.356
RESID 16 (F): N 121.989 121.989 122.656 -0.667
RESID 16 (F): HA 4.911 4.911 4.809 0.102
RESID 16 (F): C 172.937 172.937 172.828 0.109
RESID 16 (F): CA 53.398 53.398 53.977 -0.579
RESID 16 (F): CB 40.070 40.070 42.356 -2.286
RESID 16 (F): H 8.717 8.717 9.296 -0.579
RESID 17 (P): HA 5.116 5.116 4.452 0.664
RESID 17 (P): C 175.445 175.445 175.107 0.338
RESID 17 (P): CA 61.488 61.488 62.044 -0.556
RESID 17 (P): CB 31.991 31.991 31.695 0.296
RESID 18 (L): N 126.062 126.062 126.540 -0.478
RESID 18 (L): HA 4.681 4.681 4.509 0.172
RESID 18 (L): C 177.391 177.391 178.015 -0.624
RESID 18 (L): CA 55.360 55.360 53.604 1.756
RESID 18 (L): CB 45.482 45.482 42.704 2.778
RESID 18 (L): H 9.054 9.054 9.044 0.010
RESID 19 (T): N 109.256 109.256 113.272 -4.016
RESID 19 (T): HA 4.612 4.612 4.247 0.365
RESID 19 (T): C 175.613 175.613 174.412 1.201
RESID 19 (T): CA 62.236 62.236 62.160 0.076
RESID 19 (T): CB 69.530 69.530 69.212 0.318
RESID 19 (T): H 8.303 8.303 8.682 -0.379
RESID 20 (D): N 121.645 121.645 122.202 -0.557
RESID 20 (D): HA 4.457 4.457 4.525 -0.068
RESID 20 (D): C 174.684 174.684 175.411 -0.727
RESID 20 (D): CA 53.118 53.118 53.333 -0.215
RESID 20 (D): CB 40.069 40.069 42.008 -1.939
RESID 20 (D): H 8.834 8.834 7.921 0.913
RESID 21 (N): N 118.648 118.648 119.835 -1.187
RESID 21 (N): HA 4.646 4.646 5.055 -0.409
RESID 21 (N): C 176.542 176.542 174.930 1.612
RESID 21 (N): CA 53.452 53.452 52.642 0.810
RESID 21 (N): CB 39.453 39.453 39.427 0.026
RESID 21 (N): H 8.113 8.113 8.513 -0.400
RESID 22 (K): N 122.470 122.470 124.323 -1.853
RESID 22 (K): HA 4.856 4.856 4.745 0.111
RESID 22 (K): C 176.711 176.711 175.795 0.916
RESID 22 (K): CA 55.665 55.665 53.637 2.028
RESID 22 (K): CB 39.539 39.539 37.481 2.058
RESID 22 (K): H 8.794 8.794 9.062 -0.268
RESID 23 (T): N 109.009 109.009 116.553 -7.544
RESID 23 (T): HA 5.647 5.647 4.591 1.056
RESID 23 (T): C 178.411 178.411 175.513 2.898
RESID 23 (T): CA 61.773 61.773 62.126 -0.353
RESID 23 (T): CB 71.820 71.820 69.258 2.562
RESID 23 (T): H 8.250 8.250 8.764 -0.514
RESID 24 (W): N 126.345 126.345 126.262 0.083
RESID 24 (W): HA 3.030 3.030 3.375 -0.345
RESID 24 (W): C 178.204 178.204 176.998 1.206
RESID 24 (W): CA 64.581 64.581 62.804 1.777
RESID 24 (W): CB 30.654 30.654 29.040 1.614
RESID 24 (W): H 8.279 8.279 7.895 0.384
RESID 25 (A): N 119.965 119.965 119.924 0.041
RESID 25 (A): HA 3.948 3.948 3.959 -0.011
RESID 25 (A): C 182.089 182.089 179.452 2.637
RESID 25 (A): CA 55.890 55.890 55.598 0.292
RESID 25 (A): CB 18.255 18.255 18.202 0.053
RESID 25 (A): H 9.634 9.634 8.578 1.056
RESID 26 (E): N 116.492 116.492 117.399 -0.907
RESID 26 (E): HA 4.063 4.063 3.999 0.064
RESID 26 (E): C 179.756 179.756 178.827 0.929
RESID 26 (E): CA 58.295 58.295 58.270 0.025
RESID 26 (E): CB 30.483 30.483 28.585 1.898
RESID 26 (E): H 7.392 7.392 7.972 -0.580
RESID 27 (S): N 121.197 121.197 116.122 5.075
RESID 27 (S): HA 3.855 3.855 4.075 -0.220
RESID 27 (S): C 174.299 174.299 176.152 -1.853
RESID 27 (S): CA 63.344 63.344 62.078 1.266
RESID 27 (S): CB 62.329 62.329 62.791 -0.462
RESID 27 (S): H 8.596 8.596 8.368 0.228
RESID 28 (E): N 124.173 124.173 120.896 3.277
RESID 28 (E): HA 4.268 4.268 4.090 0.178
RESID 28 (E): C 178.856 178.856 178.580 0.276
RESID 28 (E): CA 58.199 58.199 57.432 0.767
RESID 28 (E): CB 26.900 26.900 28.911 -2.011
RESID 28 (E): H 8.133 8.133 7.426 0.707
RESID 29 (R): N 120.498 120.498 117.841 2.657
RESID 29 (R): HA 4.043 4.043 4.054 -0.011
RESID 29 (R): C 179.339 179.339 177.683 1.656
RESID 29 (R): CA 59.691 59.691 59.025 0.666
RESID 29 (R): CB 30.235 30.235 30.272 -0.037
RESID 29 (R): H 7.962 7.962 7.799 0.163
RESID 30 (N): N 119.000 119.000 116.094 2.906
RESID 30 (N): HA 4.447 4.447 4.718 -0.271
RESID 30 (N): C 178.153 178.153 175.638 2.515
RESID 30 (N): CA 57.650 57.650 54.365 3.284
RESID 30 (N): CB 40.436 40.436 40.044 0.392
RESID 30 (N): H 7.960 7.960 7.603 0.357
RESID 31 (C): N 116.301 116.301 116.897 -0.596
RESID 31 (C): HA 4.481 4.481 4.559 -0.078
RESID 31 (C): C 178.072 178.072 175.750 2.322
RESID 31 (C): CA 56.410 56.410 60.514 -4.104
RESID 31 (C): CB 34.709 34.709 28.575 6.134
RESID 31 (C): H 8.477 8.477 7.905 0.572
RESID 32 (S): N 119.834 119.834 114.981 4.853
RESID 32 (S): HA 4.700 4.700 3.902 0.798
RESID 32 (S): C 179.062 179.062 176.543 2.519
RESID 32 (S): CA 61.663 61.663 61.187 0.476
RESID 32 (S): CB 62.655 62.655 61.398 1.257
RESID 32 (S): H 9.206 9.206 8.686 0.520
RESID 33 (G): N 111.632 111.632 109.385 2.247
RESID 33 (G): C 174.861 174.861 174.619 0.242
RESID 33 (G): CA 46.667 46.667 46.731 -0.064
RESID 33 (G): H 8.053 8.053 8.442 -0.389
RESID 34 (M): N 116.998 116.998 117.432 -0.434
RESID 34 (M): HA 4.596 4.596 4.561 0.035
RESID 34 (M): C 175.356 175.356 176.035 -0.679
RESID 34 (M): CA 54.887 54.887 55.112 -0.225
RESID 34 (M): CB 33.959 33.959 32.948 1.011
RESID 34 (M): H 7.441 7.441 7.936 -0.495
RESID 35 (G): N 106.474 106.474 106.133 0.341
RESID 35 (G): C 173.112 173.112 173.474 -0.362
RESID 35 (G): CA 45.401 45.401 45.367 0.034
RESID 35 (G): H 7.807 7.807 7.905 -0.098
RESID 36 (A): N 121.833 121.833 121.957 -0.124
RESID 36 (A): HA 4.702 4.702 4.588 0.114
RESID 36 (A): C 174.285 174.285 175.394 -1.109
RESID 36 (A): CA 49.721 49.721 50.850 -1.129
RESID 36 (A): CB 24.662 24.662 21.583 3.079
RESID 36 (A): H 7.693 7.693 7.511 0.182
RESID 37 (H): N 111.683 111.683 112.941 -1.258
RESID 37 (H): HA 5.131 5.131 5.266 -0.135
RESID 37 (H): C 175.351 175.351 175.017 0.334
RESID 37 (H): CA 54.573 54.573 55.401 -0.828
RESID 37 (H): CB 34.971 34.971 34.372 0.599
RESID 37 (H): H 8.078 8.078 8.850 -0.772
RESID 38 (L): N 123.260 123.260 121.595 1.665
RESID 38 (L): HA 4.773 4.773 4.522 0.251
RESID 38 (L): C 179.180 179.180 177.710 1.470
RESID 38 (L): CA 56.366 56.366 55.673 0.693
RESID 38 (L): CB 43.656 43.656 42.164 1.492
RESID 38 (L): H 9.964 9.964 8.735 1.229
RESID 39 (M): N 119.511 119.511 124.117 -4.606
RESID 39 (M): HA 3.855 3.855 4.402 -0.547
RESID 39 (M): C 174.874 174.874 175.169 -0.295
RESID 39 (M): CA 58.789 58.789 55.375 3.414
RESID 39 (M): CB 34.405 34.405 32.232 2.173
RESID 39 (M): H 8.409 8.409 8.532 -0.123
RESID 40 (T): N 123.771 123.771 119.605 4.166
RESID 40 (T): HA 4.013 4.013 4.084 -0.071
RESID 40 (T): C 172.936 172.936 172.976 -0.040
RESID 40 (T): CA 59.869 59.869 59.934 -0.065
RESID 40 (T): CB 70.587 70.587 68.568 2.019
RESID 40 (T): H 6.822 6.822 8.017 -1.195
RESID 41 (I): HA 4.249 4.249 4.074 0.175
RESID 41 (I): C 174.349 174.349 175.462 -1.113
RESID 41 (I): CA 59.757 59.757 61.689 -1.932
RESID 41 (I): CB 38.571 38.571 37.422 1.149
RESID 42 (S): N 122.113 122.113 121.445 0.668
RESID 42 (S): HA 4.647 4.647 4.538 0.109
RESID 42 (S): C 174.502 174.502 174.582 -0.080
RESID 42 (S): CA 59.768 59.768 58.689 1.079
RESID 42 (S): CB 64.720 64.720 65.154 -0.434
RESID 42 (S): H 9.230 9.230 9.690 -0.460
RESID 43 (T): N 108.516 108.516 112.641 -4.125
RESID 43 (T): HA 4.807 4.807 4.757 0.050
RESID 43 (T): C 173.812 173.812 175.206 -1.394
RESID 43 (T): CA 59.249 59.249 60.100 -0.851
RESID 43 (T): CB 73.128 73.128 72.601 0.527
RESID 43 (T): H 7.559 7.559 7.741 -0.182
RESID 44 (E): N 123.057 123.057 122.960 0.097
RESID 44 (E): HA 3.449 3.449 4.068 -0.619
RESID 44 (E): C 178.262 178.262 178.171 0.091
RESID 44 (E): CA 59.329 59.329 59.887 -0.558
RESID 44 (E): CB 29.442 29.442 29.273 0.169
RESID 44 (E): H 9.377 9.377 9.120 0.257
RESID 45 (A): N 119.910 119.910 121.183 -1.273
RESID 45 (A): HA 4.050 4.050 3.994 0.056
RESID 45 (A): C 180.096 180.096 179.200 0.896
RESID 45 (A): CA 55.180 55.180 55.131 0.049
RESID 45 (A): CB 18.267 18.267 18.163 0.104
RESID 45 (A): H 8.328 8.328 8.476 -0.148
RESID 46 (E): N 118.861 118.861 119.297 -0.436
RESID 46 (E): HA 3.612 3.612 3.173 0.439
RESID 46 (E): C 177.452 177.452 178.069 -0.617
RESID 46 (E): CA 59.284 59.284 59.253 0.031
RESID 46 (E): CB 30.513 30.513 29.202 1.311
RESID 46 (E): H 7.852 7.852 7.574 0.278
RESID 47 (Q): N 119.473 119.473 118.922 0.551
RESID 47 (Q): HA 3.687 3.687 3.796 -0.109
RESID 47 (Q): C 176.429 176.429 178.233 -1.804
RESID 47 (Q): CA 59.908 59.908 58.978 0.930
RESID 47 (Q): CB 29.976 29.976 28.349 1.627
RESID 47 (Q): H 7.054 7.054 7.619 -0.565
RESID 48 (N): N 115.182 115.182 117.499 -2.317
RESID 48 (N): HA 4.213 4.213 4.263 -0.050
RESID 48 (N): C 176.986 176.986 177.877 -0.891
RESID 48 (N): CA 55.029 55.029 56.295 -1.266
RESID 48 (N): CB 37.558 37.558 38.423 -0.866
RESID 48 (N): H 8.416 8.416 7.773 0.643
RESID 49 (F): N 118.413 118.413 120.397 -1.984
RESID 49 (F): HA 3.979 3.979 4.262 -0.283
RESID 49 (F): C 177.254 177.254 178.101 -0.847
RESID 49 (F): CA 60.162 60.162 60.745 -0.583
RESID 49 (F): CB 38.083 38.083 39.019 -0.936
RESID 49 (F): H 7.473 7.473 8.236 -0.763
RESID 50 (I): N 117.601 117.601 121.567 -3.966
RESID 50 (I): HA 3.541 3.541 3.877 -0.336
RESID 50 (I): C 176.891 176.891 176.837 0.054
RESID 50 (I): CA 59.652 59.652 62.746 -3.094
RESID 50 (I): CB 39.209 39.209 38.015 1.194
RESID 50 (I): H 7.020 7.020 7.599 -0.579
RESID 51 (I): N 114.824 114.824 115.546 -0.722
RESID 51 (I): HA 2.893 2.893 3.050 -0.157
RESID 51 (I): C 177.092 177.092 176.850 0.242
RESID 51 (I): CA 64.204 64.204 63.223 0.981
RESID 51 (I): CB 36.920 36.920 36.606 0.313
RESID 51 (I): H 7.216 7.216 7.488 -0.272
RESID 52 (Q): N 116.767 116.767 118.041 -1.274
RESID 52 (Q): HA 3.770 3.770 3.913 -0.143
RESID 52 (Q): C 176.442 176.442 176.792 -0.350
RESID 52 (Q): CA 57.270 57.270 57.729 -0.459
RESID 52 (Q): CB 29.020 29.020 28.544 0.475
RESID 52 (Q): H 6.416 6.416 7.017 -0.601
RESID 53 (F): N 115.400 115.400 115.838 -0.438
RESID 53 (F): HA 4.577 4.577 4.327 0.250
RESID 53 (F): C 174.993 174.993 175.922 -0.929
RESID 53 (F): CA 56.895 56.895 58.599 -1.704
RESID 53 (F): CB 39.533 39.533 39.572 -0.039
RESID 53 (F): H 7.216 7.216 7.051 0.165
RESID 54 (L): N 118.096 118.096 118.739 -0.643
RESID 54 (L): HA 4.091 4.091 3.879 0.212
RESID 54 (L): C 175.467 175.467 177.599 -2.132
RESID 54 (L): CA 53.571 53.571 54.875 -1.304
RESID 54 (L): CB 41.707 41.707 41.461 0.246
RESID 54 (L): H 6.668 6.668 7.110 -0.442
RESID 55 (D): N 123.723 123.723 121.770 1.953
RESID 55 (D): HA 4.815 4.815 4.503 0.312
RESID 55 (D): C 177.896 177.896 176.607 1.289
RESID 55 (D): CA 53.098 53.098 55.543 -2.445
RESID 55 (D): CB 42.662 42.662 41.529 1.133
RESID 55 (D): H 8.687 8.687 8.395 0.292
RESID 56 (R): N 124.370 124.370 114.133 10.237
RESID 56 (R): HA 4.310 4.310 4.300 0.010
RESID 56 (R): C 178.201 178.201 175.361 2.840
RESID 56 (R): CA 58.958 58.958 57.692 1.266
RESID 56 (R): CB 30.578 30.578 27.880 2.698
RESID 56 (R): H 8.758 8.758 9.068 -0.310
RESID 57 (R): N 120.411 120.411 117.249 3.162
RESID 57 (R): HA 4.294 4.294 4.334 -0.040
RESID 57 (R): C 177.064 177.064 175.315 1.749
RESID 57 (R): CA 57.532 57.532 56.248 1.284
RESID 57 (R): CB 30.692 30.692 31.838 -1.147
RESID 57 (R): H 9.150 9.150 8.516 0.634
RESID 58 (L): N 119.445 119.445 120.788 -1.343
RESID 58 (L): HA 4.704 4.704 4.551 0.153
RESID 58 (L): C 176.450 176.450 176.655 -0.205
RESID 58 (L): CA 54.279 54.279 53.831 0.448
RESID 58 (L): CB 43.258 43.258 42.242 1.016
RESID 58 (L): H 8.328 8.328 8.427 -0.099
RESID 59 (S): N 116.536 116.536 114.901 1.635
RESID 59 (S): HA 5.505 5.505 5.408 0.097
RESID 59 (S): C 173.263 173.263 173.386 -0.123
RESID 59 (S): CA 57.199 57.199 57.079 0.120
RESID 59 (S): CB 65.064 65.064 64.725 0.339
RESID 59 (S): H 8.470 8.470 8.490 -0.020
RESID 60 (Y): N 120.274 120.274 123.254 -2.980
RESID 60 (Y): HA 4.277 4.277 4.908 -0.631
RESID 60 (Y): C 175.560 175.560 176.096 -0.536
RESID 60 (Y): CA 56.472 56.472 56.593 -0.121
RESID 60 (Y): CB 41.507 41.507 39.386 2.121
RESID 60 (Y): H 8.897 8.897 9.308 -0.411
RESID 61 (F): N 123.635 123.635 122.094 1.541
RESID 61 (F): HA 5.288 5.288 4.863 0.425
RESID 61 (F): C 175.433 175.433 175.806 -0.373
RESID 61 (F): CA 61.075 61.075 61.212 -0.137
RESID 61 (F): CB 40.869 40.869 39.614 1.255
RESID 61 (F): H 9.521 9.521 9.028 0.493
RESID 62 (L): N 114.382 114.382 119.429 -5.047
RESID 62 (L): HA 5.073 5.073 5.147 -0.074
RESID 62 (L): C 179.521 179.521 178.054 1.467
RESID 62 (L): CA 51.783 51.783 53.286 -1.503
RESID 62 (L): CB 46.276 46.276 44.958 1.318
RESID 62 (L): H 8.394 8.394 9.011 -0.617
RESID 63 (G): N 106.675 106.675 107.689 -1.014
RESID 63 (G): C 172.404 172.404 174.430 -2.026
RESID 63 (G): CA 48.393 48.393 46.280 2.113
RESID 63 (G): H 9.253 9.253 8.764 0.489
RESID 64 (L): N 124.754 124.754 121.697 3.057
RESID 64 (L): HA 4.584 4.584 4.473 0.111
RESID 64 (L): CA 54.302 54.302 54.953 -0.651
RESID 64 (L): CB 43.272 43.272 41.212 2.060
RESID 64 (L): H 6.840 6.840 7.630 -0.790
RESID 65 (R): N 124.476 124.476 121.474 3.002
RESID 65 (R): HA 5.160 5.160 4.584 0.576
RESID 65 (R): C 174.245 174.245 173.632 0.613
RESID 65 (R): CA 54.904 54.904 53.578 1.326
RESID 65 (R): CB 34.531 34.531 33.687 0.844
RESID 65 (R): H 8.218 8.218 8.299 -0.081
RESID 66 (D): N 126.754 126.754 118.718 8.036
RESID 66 (D): HA 4.429 4.429 4.518 -0.089
RESID 66 (D): C 176.516 176.516 175.154 1.362
RESID 66 (D): CA 51.854 51.854 51.806 0.048
RESID 66 (D): CB 39.768 39.768 43.589 -3.821
RESID 66 (D): H 8.756 8.756 7.852 0.904
RESID 67 (E): N 123.390 123.390 121.028 2.362
RESID 67 (E): HA 3.776 3.776 4.217 -0.441
RESID 67 (E): C 175.648 175.648 175.825 -0.177
RESID 67 (E): CA 58.848 58.848 56.989 1.859
RESID 67 (E): CB 30.316 30.316 31.045 -0.729
RESID 67 (E): H 8.488 8.488 8.645 -0.157
RESID 68 (N): N 114.882 114.882 118.160 -3.278
RESID 68 (N): HA 4.664 4.664 4.622 0.042
RESID 68 (N): C 174.482 174.482 173.542 0.940
RESID 68 (N): CA 52.914 52.914 53.420 -0.506
RESID 68 (N): CB 39.412 39.412 38.698 0.714
RESID 68 (N): H 8.336 8.336 8.071 0.265
RESID 69 (A): N 118.915 118.915 122.679 -3.764
RESID 69 (A): HA 3.874 3.874 3.822 0.052
RESID 69 (A): C 177.082 177.082 176.783 0.299
RESID 69 (A): CA 53.632 53.632 53.134 0.498
RESID 69 (A): CB 17.171 17.171 16.876 0.295
RESID 69 (A): H 7.444 7.444 8.202 -0.758
RESID 70 (K): N 117.439 117.439 118.577 -1.138
RESID 70 (K): HA 4.318 4.318 3.983 0.335
RESID 70 (K): C 177.726 177.726 177.337 0.389
RESID 70 (K): CA 55.423 55.423 56.386 -0.964
RESID 70 (K): CB 32.736 32.736 32.416 0.320
RESID 70 (K): H 7.925 7.925 8.414 -0.489
RESID 71 (G): C 175.127 175.127 173.584 1.543
RESID 71 (G): CA 45.674 45.674 45.401 0.273
RESID 72 (Q): N 124.084 124.084 118.119 5.965
RESID 72 (Q): HA 4.391 4.391 4.349 0.042
RESID 72 (Q): C 174.283 174.283 174.429 -0.146
RESID 72 (Q): CA 53.157 53.157 54.068 -0.911
RESID 72 (Q): CB 27.633 27.633 29.123 -1.490
RESID 72 (Q): H 7.749 7.749 7.524 0.225
RESID 73 (W): N 121.803 121.803 124.291 -2.488
RESID 73 (W): HA 3.905 3.905 4.687 -0.782
RESID 73 (W): C 175.776 175.776 175.421 0.355
RESID 73 (W): CA 56.821 56.821 56.463 0.358
RESID 73 (W): CB 28.876 28.876 31.535 -2.659
RESID 73 (W): H 6.599 6.599 8.348 -1.749
RESID 74 (R): N 119.549 119.549 118.528 1.021
RESID 74 (R): HA 4.706 4.706 4.671 0.035
RESID 74 (R): C 176.980 176.980 175.163 1.817
RESID 74 (R): CA 54.333 54.333 55.623 -1.290
RESID 74 (R): CB 34.623 34.623 34.277 0.346
RESID 74 (R): H 8.443 8.443 8.472 -0.029
RESID 75 (W): N 125.690 125.690 123.832 1.858
RESID 75 (W): HA 5.427 5.427 4.952 0.475
RESID 75 (W): C 180.474 180.474 176.372 4.102
RESID 75 (W): CA 55.766 55.766 57.892 -2.126
RESID 75 (W): CB 31.030 31.030 29.978 1.052
RESID 75 (W): H 9.052 9.052 8.566 0.486
RESID 76 (V): HA 4.278 4.278 4.050 0.228
RESID 76 (V): C 175.431 175.431 177.899 -2.468
RESID 76 (V): CA 64.564 64.564 66.282 -1.718
RESID 76 (V): CB 32.369 32.369 32.309 0.060
RESID 77 (D): N 119.941 119.941 118.533 1.408
RESID 77 (D): HA 3.978 3.978 3.869 0.109
RESID 77 (D): C 176.293 176.293 177.286 -0.993
RESID 77 (D): CA 52.759 52.759 56.855 -4.096
RESID 77 (D): CB 40.410 40.410 39.752 0.658
RESID 77 (D): H 8.004 8.004 8.763 -0.759
RESID 78 (Q): N 109.962 109.962 114.602 -4.640
RESID 78 (Q): HA 4.125 4.125 4.392 -0.267
RESID 78 (Q): C 176.387 176.387 175.823 0.564
RESID 78 (Q): CA 57.792 57.792 55.883 1.909
RESID 78 (Q): CB 26.101 26.101 30.241 -4.139
RESID 78 (Q): H 8.124 8.124 7.883 0.241
RESID 79 (T): N 121.656 121.656 121.916 -0.260
RESID 79 (T): HA 4.250 4.250 4.458 -0.208
RESID 79 (T): C 172.901 172.901 173.228 -0.327
RESID 79 (T): CA 63.165 63.165 63.298 -0.133
RESID 79 (T): CB 69.427 69.427 68.805 0.622
RESID 79 (T): H 8.172 8.172 8.889 -0.717
RESID 80 (P): HA 4.522 4.522 4.660 -0.138
RESID 80 (P): C 176.940 176.940 176.648 0.292
RESID 80 (P): CA 63.688 63.688 62.598 1.090
RESID 80 (P): CB 32.187 32.187 32.637 -0.450
RESID 81 (F): N 125.403 125.403 120.630 4.773
RESID 81 (F): HA 4.909 4.909 4.476 0.433
RESID 81 (F): C 174.853 174.853 174.817 0.036
RESID 81 (F): CA 58.353 58.353 59.323 -0.970
RESID 81 (F): CB 40.019 40.019 39.792 0.227
RESID 81 (F): H 9.015 9.015 8.414 0.601
RESID 82 (N): N 129.264 129.264 126.802 2.462
RESID 82 (N): HA 5.055 5.055 4.988 0.067
RESID 82 (N): C 173.643 173.643 173.805 -0.162
RESID 82 (N): CA 48.803 48.803 49.324 -0.521
RESID 82 (N): CB 39.495 39.495 39.934 -0.439
RESID 82 (N): H 8.985 8.985 8.253 0.732
RESID 83 (P): HA 4.003 4.003 4.383 -0.380
RESID 83 (P): C 177.123 177.123 177.253 -0.130
RESID 83 (P): CA 63.785 63.785 64.912 -1.127
RESID 83 (P): CB 32.514 32.514 32.152 0.362
RESID 84 (R): N 114.801 114.801 115.972 -1.171
RESID 84 (R): HA 4.323 4.323 4.157 0.166
RESID 84 (R): C 176.890 176.890 176.467 0.423
RESID 84 (R): CA 56.003 56.003 57.044 -1.040
RESID 84 (R): CB 30.158 30.158 30.869 -0.711
RESID 84 (R): H 7.697 7.697 7.726 -0.029
RESID 85 (R): N 123.958 123.958 120.576 3.382
RESID 85 (R): HA 4.305 4.305 3.881 0.424
RESID 85 (R): C 173.017 173.017 174.532 -1.515
RESID 85 (R): CA 53.809 53.809 54.991 -1.182
RESID 85 (R): CB 30.040 30.040 29.020 1.020
RESID 85 (R): H 7.596 7.596 7.711 -0.115
RESID 86 (V): N 110.039 110.039 121.498 -11.459
RESID 86 (V): HA 3.799 3.799 3.539 0.260
RESID 86 (V): CA 58.266 58.266 61.218 -2.952
RESID 86 (V): CB 34.226 34.226 33.138 1.088
RESID 86 (V): H 6.570 6.570 6.822 -0.252
RESID 87 (F): HA 4.322 4.322 4.487 -0.165
RESID 87 (F): C 173.471 173.471 174.506 -1.035
RESID 87 (F): CA 55.377 55.377 55.328 0.049
RESID 87 (F): CB 37.384 37.384 38.172 -0.788
RESID 88 (W): N 118.538 118.538 120.556 -2.018
RESID 88 (W): HA 4.802 4.802 4.861 -0.059
RESID 88 (W): C 179.297 179.297 176.308 2.989
RESID 88 (W): CA 57.237 57.237 57.072 0.165
RESID 88 (W): CB 31.550 31.550 30.883 0.667
RESID 88 (W): H 6.633 6.633 7.526 -0.893
RESID 89 (H): N 122.693 122.693 118.466 4.227
RESID 89 (H): HA 4.371 4.371 4.986 -0.615
RESID 89 (H): C 175.621 175.621 175.346 0.275
RESID 89 (H): CA 58.121 58.121 55.435 2.686
RESID 89 (H): CB 32.712 32.712 31.818 0.894
RESID 89 (H): H 9.473 9.473 8.796 0.677
RESID 90 (K): N 120.826 120.826 128.076 -7.250
RESID 90 (K): HA 4.111 4.111 4.539 -0.428
RESID 90 (K): C 177.228 177.228 176.231 0.997
RESID 90 (K): CA 58.242 58.242 56.960 1.282
RESID 90 (K): CB 32.482 32.482 31.957 0.525
RESID 90 (K): H 8.741 8.741 8.898 -0.157
RESID 91 (N): N 117.166 117.166 123.229 -6.063
RESID 91 (N): HA 4.316 4.316 4.565 -0.249
RESID 91 (N): C 173.391 173.391 174.392 -1.001
RESID 91 (N): CA 55.335 55.335 53.746 1.589
RESID 91 (N): CB 37.385 37.385 38.748 -1.363
RESID 91 (N): H 8.906 8.906 8.409 0.497
RESID 92 (E): N 116.991 116.991 121.929 -4.938
RESID 92 (E): HA 4.287 4.287 4.283 0.004
RESID 92 (E): C 173.188 173.188 174.141 -0.953
RESID 92 (E): CA 53.271 53.271 56.748 -3.478
RESID 92 (E): CB 30.454 30.454 28.185 2.269
RESID 92 (E): H 7.738 7.738 7.985 -0.247
RESID 95 (N): HA 4.644 4.644 4.838 -0.194
RESID 95 (N): C 175.699 175.699 175.455 0.244
RESID 95 (N): CA 53.459 53.459 53.264 0.195
RESID 95 (N): CB 38.725 38.725 40.303 -1.578
RESID 96 (S): N 116.489 116.489 116.786 -0.297
RESID 96 (S): HA 4.405 4.405 4.689 -0.284
RESID 96 (S): C 174.831 174.831 172.957 1.874
RESID 96 (S): CA 58.753 58.753 57.779 0.974
RESID 96 (S): CB 64.216 64.216 63.925 0.291
RESID 96 (S): H 8.118 8.118 7.972 0.146
RESID 97 (Q): N 121.023 121.023 122.209 -1.186
RESID 97 (Q): HA 4.252 4.252 4.239 0.013
RESID 97 (Q): C 176.063 176.063 175.360 0.703
RESID 97 (Q): CA 55.957 55.957 55.449 0.508
RESID 97 (Q): CB 29.528 29.528 28.199 1.329
RESID 97 (Q): H 8.371 8.371 8.311 0.060
RESID 98 (G): N 110.498 110.498 112.489 -1.991
RESID 98 (G): C 172.460 172.460 173.278 -0.818
RESID 98 (G): CA 44.936 44.936 44.869 0.067
RESID 98 (G): H 8.080 8.080 7.928 0.152
RESID 99 (E): N 119.919 119.919 119.219 0.700
RESID 99 (E): HA 4.271 4.271 3.803 0.468
RESID 99 (E): C 176.605 176.605 175.349 1.256
RESID 99 (E): CA 56.508 56.508 57.310 -0.803
RESID 99 (E): CB 29.469 29.469 28.230 1.239
RESID 99 (E): H 8.004 8.004 8.002 0.002
RESID 100 (N): HA 5.280 5.280 4.858 0.422
RESID 100 (N): CA 53.381 53.381 54.048 -0.667
RESID 100 (N): CB 41.917 41.917 38.792 3.125
RESID 101 (C): N 121.118 121.118 123.286 -2.168
RESID 101 (C): HA 5.490 5.490 4.832 0.658
RESID 101 (C): CA 59.338 59.338 58.870 0.468
RESID 101 (C): CB 43.778 43.778 28.614 15.164
RESID 101 (C): H 9.707 9.707 8.808 0.899
RESID 102 (V): HA 5.186 5.186 5.277 -0.091
RESID 102 (V): C 175.530 175.530 174.423 1.107
RESID 102 (V): CA 63.033 63.033 61.269 1.764
RESID 102 (V): CB 35.154 35.154 34.769 0.385
RESID 103 (V): N 115.890 115.890 123.065 -7.175
RESID 103 (V): HA 5.348 5.348 5.087 0.261
RESID 103 (V): C 175.136 175.136 174.041 1.095
RESID 103 (V): CA 57.737 57.737 58.957 -1.220
RESID 103 (V): CB 35.134 35.134 35.291 -0.157
RESID 103 (V): H 8.698 8.698 8.788 -0.090
RESID 104 (L): N 124.477 124.477 124.002 0.475
RESID 104 (L): HA 4.976 4.976 5.267 -0.291
RESID 104 (L): C 176.248 176.248 176.175 0.073
RESID 104 (L): CA 54.993 54.993 54.614 0.379
RESID 104 (L): CB 44.842 44.842 42.546 2.296
RESID 104 (L): H 9.453 9.453 9.219 0.234
RESID 105 (V): N 123.109 123.109 123.483 -0.374
RESID 105 (V): HA 5.015 5.015 4.735 0.280
RESID 105 (V): C 173.635 173.635 173.934 -0.299
RESID 105 (V): CA 61.233 61.233 59.415 1.818
RESID 105 (V): CB 36.634 36.634 36.256 0.378
RESID 105 (V): H 9.477 9.477 8.982 0.494
RESID 106 (Y): N 136.491 136.491 128.382 8.109
RESID 106 (Y): HA 4.465 4.465 4.130 0.335
RESID 106 (Y): C 175.009 175.009 174.281 0.728
RESID 106 (Y): CA 57.049 57.049 58.419 -1.370
RESID 106 (Y): CB 37.951 37.951 37.495 0.456
RESID 106 (Y): H 9.509 9.509 8.218 1.291
RESID 107 (N): N 124.433 124.433 124.847 -0.414
RESID 107 (N): HA 4.550 4.550 4.674 -0.124
RESID 107 (N): C 173.919 173.919 173.940 -0.021
RESID 107 (N): CA 52.609 52.609 53.385 -0.776
RESID 107 (N): CB 41.010 41.010 40.398 0.612
RESID 107 (N): H 8.329 8.329 8.748 -0.419
RESID 108 (Q): N 119.681 119.681 121.127 -1.446
RESID 108 (Q): HA 3.654 3.654 4.014 -0.360
RESID 108 (Q): C 175.060 175.060 174.433 0.627
RESID 108 (Q): CA 57.606 57.606 57.075 0.530
RESID 108 (Q): CB 26.264 26.264 27.419 -1.155
RESID 108 (Q): H 8.558 8.558 8.723 -0.165
RESID 109 (D): N 109.712 109.712 113.431 -3.719
RESID 109 (D): HA 3.977 3.977 4.192 -0.215
RESID 109 (D): C 174.354 174.354 174.387 -0.033
RESID 109 (D): CA 55.199 55.199 55.187 0.012
RESID 109 (D): CB 40.026 40.026 40.750 -0.724
RESID 109 (D): H 8.199 8.199 8.592 -0.393
RESID 110 (K): N 115.590 115.590 114.197 1.393
RESID 110 (K): HA 4.552 4.552 4.294 0.258
RESID 110 (K): C 174.674 174.674 174.277 0.397
RESID 110 (K): CA 55.469 55.469 53.889 1.580
RESID 110 (K): CB 35.589 35.589 35.116 0.473
RESID 110 (K): H 7.081 7.081 6.841 0.240
RESID 111 (W): N 122.248 122.248 120.564 1.684
RESID 111 (W): HA 5.073 5.073 5.043 0.030
RESID 111 (W): C 175.920 175.920 176.370 -0.450
RESID 111 (W): CA 57.189 57.189 58.123 -0.935
RESID 111 (W): CB 30.869 30.869 30.404 0.466
RESID 111 (W): H 8.650 8.650 8.238 0.412
RESID 112 (A): N 124.184 124.184 123.468 0.716
RESID 112 (A): HA 4.168 4.168 4.422 -0.254
RESID 112 (A): C 174.995 174.995 175.229 -0.234
RESID 112 (A): CA 52.315 52.315 51.432 0.883
RESID 112 (A): CB 16.882 16.882 21.763 -4.881
RESID 112 (A): H 8.790 8.790 9.030 -0.240
RESID 113 (W): N 118.725 118.725 119.874 -1.149
RESID 113 (W): HA 6.156 6.156 5.304 0.852
RESID 113 (W): C 177.471 177.471 177.106 0.365
RESID 113 (W): CA 54.615 54.615 54.583 0.032
RESID 113 (W): CB 32.374 32.374 29.531 2.843
RESID 113 (W): H 8.969 8.969 8.427 0.542
RESID 114 (N): N 120.479 120.479 121.231 -0.752
RESID 114 (N): HA 5.490 5.490 5.277 0.213
RESID 114 (N): C 174.708 174.708 173.972 0.736
RESID 114 (N): CA 51.758 51.758 51.866 -0.108
RESID 114 (N): CB 42.018 42.018 41.949 0.069
RESID 114 (N): H 9.518 9.518 9.233 0.285
RESID 115 (D): N 118.209 118.209 125.971 -7.762
RESID 115 (D): HA 5.871 5.871 4.876 0.995
RESID 115 (D): C 174.291 174.291 175.567 -1.276
RESID 115 (D): CA 52.187 52.187 54.725 -2.538
RESID 115 (D): CB 40.504 40.504 41.106 -0.602
RESID 115 (D): H 8.563 8.563 8.742 -0.179
RESID 116 (V): N 118.669 118.669 117.539 1.130
RESID 116 (V): HA 4.895 4.895 4.764 0.131
RESID 116 (V): C 172.334 172.334 173.357 -1.023
RESID 116 (V): CA 58.281 58.281 58.325 -0.044
RESID 116 (V): CB 34.333 34.333 34.752 -0.419
RESID 116 (V): H 9.369 9.369 8.350 1.019
RESID 117 (P): HA 4.934 4.934 4.535 0.399
RESID 117 (P): CA 63.076 63.076 63.283 -0.207
RESID 117 (P): CB 32.359 32.359 31.714 0.645
RESID 118 (C): HA 4.450 4.450 4.473 -0.023
RESID 118 (C): C 175.583 175.583 176.257 -0.674
RESID 118 (C): CA 58.904 58.904 60.301 -1.397
RESID 118 (C): CB 43.841 43.841 27.452 16.389
RESID 119 (N): N 117.251 117.251 118.226 -0.975
RESID 119 (N): HA 4.913 4.913 4.701 0.212
RESID 119 (N): C 174.849 174.849 174.124 0.725
RESID 119 (N): CA 53.142 53.142 52.822 0.320
RESID 119 (N): CB 37.076 37.076 36.682 0.394
RESID 119 (N): H 8.411 8.411 8.269 0.142
RESID 120 (F): N 123.415 123.415 121.595 1.820
RESID 120 (F): HA 4.546 4.546 4.829 -0.283
RESID 120 (F): C 173.156 173.156 174.844 -1.688
RESID 120 (F): CA 58.360 58.360 57.169 1.191
RESID 120 (F): CB 40.449 40.449 42.316 -1.867
RESID 120 (F): H 8.097 8.097 8.034 0.063
RESID 121 (E): N 119.143 119.143 127.516 -8.373
RESID 121 (E): HA 4.553 4.553 4.301 0.252
RESID 121 (E): C 174.732 174.732 175.400 -0.668
RESID 121 (E): CA 54.588 54.588 57.116 -2.528
RESID 121 (E): CB 30.420 30.420 29.055 1.365
RESID 121 (E): H 7.012 7.012 8.615 -1.603
RESID 122 (A): N 125.793 125.793 127.118 -1.325
RESID 122 (A): HA 4.471 4.471 4.455 0.016
RESID 122 (A): C 177.616 177.616 175.435 2.181
RESID 122 (A): CA 51.243 51.243 50.602 0.641
RESID 122 (A): CB 20.602 20.602 22.045 -1.443
RESID 122 (A): H 8.441 8.441 8.945 -0.504
RESID 123 (S): N 115.420 115.420 114.469 0.951
RESID 123 (S): HA 4.522 4.522 5.329 -0.807
RESID 123 (S): C 172.514 172.514 174.644 -2.130
RESID 123 (S): CA 60.661 60.661 57.365 3.296
RESID 123 (S): CB 62.943 62.943 64.044 -1.101
RESID 123 (S): H 7.716 7.716 8.048 -0.332
RESID 124 (R): N 112.529 112.529 116.600 -4.071
RESID 124 (R): HA 5.490 5.490 5.037 0.453
RESID 124 (R): C 173.779 173.779 174.273 -0.494
RESID 124 (R): CA 55.939 55.939 55.556 0.383
RESID 124 (R): CB 31.925 31.925 33.324 -1.399
RESID 124 (R): H 8.840 8.840 8.262 0.578
RESID 125 (I): N 116.525 116.525 122.676 -6.151
RESID 125 (I): HA 4.718 4.718 4.700 0.018
RESID 125 (I): C 175.656 175.656 174.583 1.073
RESID 125 (I): CA 60.836 60.836 59.917 0.919
RESID 125 (I): CB 41.558 41.558 40.281 1.277
RESID 125 (I): H 6.989 6.989 8.436 -1.447
RESID 126 (C): N 123.910 123.910 128.319 -4.409
RESID 126 (C): HA 5.570 5.570 5.315 0.255
RESID 126 (C): C 173.662 173.662 173.413 0.249
RESID 126 (C): CA 51.840 51.840 56.850 -5.010
RESID 126 (C): CB 39.141 39.141 28.578 10.563
RESID 126 (C): H 8.288 8.288 9.143 -0.855
RESID 127 (K): N 124.170 124.170 130.481 -6.311
RESID 127 (K): HA 5.619 5.619 5.551 0.068
RESID 127 (K): C 174.637 174.637 174.705 -0.068
RESID 127 (K): CA 55.235 55.235 54.880 0.355
RESID 127 (K): CB 38.518 38.518 35.806 2.712
RESID 127 (K): H 9.681 9.681 9.488 0.193
RESID 128 (I): N 129.226 129.226 125.917 3.309
RESID 128 (I): HA 4.900 4.900 4.779 0.121
RESID 128 (I): C 172.463 172.463 172.661 -0.198
RESID 128 (I): CA 58.384 58.384 57.249 1.135
RESID 128 (I): CB 43.888 43.888 42.370 1.518
RESID 128 (I): H 9.205 9.205 9.247 -0.042
RESID 129 (P): HA 4.991 4.991 4.619 0.372
RESID 129 (P): C 177.954 177.954 177.145 0.809
RESID 129 (P): CA 62.624 62.624 62.490 0.134
RESID 129 (P): CB 32.501 32.501 32.262 0.239
RESID 130 (G): N 110.745 110.745 108.293 2.452
RESID 130 (G): C 175.022 175.022 174.352 0.670
RESID 130 (G): CA 46.256 46.256 45.208 1.048
RESID 130 (G): H 8.673 8.673 8.403 0.270
RESID 131 (T): N 112.246 112.246 115.765 -3.519
RESID 131 (T): HA 4.427 4.427 4.573 -0.146
RESID 131 (T): C 175.259 175.259 175.114 0.145
RESID 131 (T): CA 61.500 61.500 60.597 0.903
RESID 131 (T): CB 69.998 69.998 68.983 1.015
RESID 131 (T): H 7.870 7.870 8.102 -0.232
RESID 132 (T): N 116.455 116.455 119.014 -2.559
RESID 132 (T): HA 4.281 4.281 3.894 0.387
RESID 132 (T): C 174.867 174.867 174.761 0.106
RESID 132 (T): CA 62.453 62.453 66.716 -4.263
RESID 132 (T): CB 69.868 69.868 68.239 1.629
RESID 132 (T): H 8.120 8.120 7.917 0.203
RESID 133 (L): N 124.001 124.001 117.675 6.326
RESID 133 (L): HA 4.262 4.262 4.163 0.099
RESID 133 (L): C 177.365 177.365 177.937 -0.572
RESID 133 (L): CA 55.747 55.747 57.098 -1.351
RESID 133 (L): CB 42.322 42.322 41.529 0.793
RESID 133 (L): H 8.117 8.117 7.823 0.294
RESID 134 (N): N 119.222 119.222 117.178 2.044
RESID 134 (N): HA 4.621 4.621 4.644 -0.023
RESID 134 (N): C 175.725 175.725 176.641 -0.916
RESID 134 (N): CA 53.625 53.625 54.865 -1.240
RESID 134 (N): CB 38.836 38.836 39.554 -0.718
RESID 134 (N): H 8.325 8.325 7.759 0.566
RESID 135 (A): N 123.649 123.649 124.242 -0.593
RESID 135 (A): HA 4.129 4.129 4.608 -0.479
RESID 135 (A): C 179.061 179.061 176.981 2.080
RESID 135 (A): CA 53.932 53.932 51.364 2.568
RESID 135 (A): CB 18.939 18.939 17.331 1.608
RESID 135 (A): H 8.205 8.205 8.378 -0.173
RESID 136 (E): N 119.187 119.187 120.443 -1.256
RESID 136 (E): HA 4.205 4.205 4.020 0.185
RESID 136 (E): C 177.504 177.504 178.606 -1.102
RESID 136 (E): CA 57.879 57.879 59.236 -1.357
RESID 136 (E): CB 29.646 29.646 28.897 0.749
RESID 136 (E): H 8.349 8.349 7.833 0.516
RESID 137 (N): N 118.988 118.988 118.195 0.793
RESID 137 (N): HA 4.637 4.637 4.655 -0.018
RESID 137 (N): C 176.785 176.785 177.520 -0.735
RESID 137 (N): CA 54.474 54.474 55.469 -0.995
RESID 137 (N): CB 38.709 38.709 38.434 0.275
RESID 137 (N): H 8.259 8.259 8.301 -0.042
RESID 138 (L): N 121.438 121.438 121.997 -0.559
RESID 138 (L): HA 4.135 4.135 3.998 0.137
RESID 138 (L): C 178.872 178.872 178.117 0.755
RESID 138 (L): CA 56.927 56.927 58.052 -1.125
RESID 138 (L): CB 42.001 42.001 42.178 -0.177
RESID 138 (L): H 8.084 8.084 7.672 0.412
RESID 139 (Y): N 120.558 120.558 117.682 2.876
RESID 139 (Y): HA 4.286 4.286 4.216 0.070
RESID 139 (Y): C 177.587 177.587 177.699 -0.112
RESID 139 (Y): CA 60.145 60.145 60.651 -0.506
RESID 139 (Y): CB 38.366 38.366 38.795 -0.429
RESID 139 (Y): H 8.130 8.130 8.238 -0.108
RESID 140 (F): N 120.508 120.508 119.962 0.546
RESID 140 (F): HA 4.355 4.355 4.331 0.024
RESID 140 (F): C 177.425 177.425 176.521 0.904
RESID 140 (F): CA 59.630 59.630 60.398 -0.768
RESID 140 (F): CB 39.252 39.252 39.510 -0.258
RESID 140 (F): H 8.275 8.275 7.975 0.300
RESID 141 (Q): N 119.274 119.274 117.721 1.553
RESID 141 (Q): HA 4.113 4.113 4.251 -0.138
RESID 141 (Q): C 176.976 176.976 175.721 1.255
RESID 141 (Q): CA 57.363 57.363 55.928 1.435
RESID 141 (Q): CB 29.028 29.028 28.969 0.059
RESID 141 (Q): H 8.250 8.250 7.710 0.540
N HA C CA CB H
RESID 3 (C): -3.165 0.604 -0.474 -4.677 10.736 0.132
RESID 5 (I): ----- -0.108 -0.218 -0.047 -0.470 -----
RESID 6 (D): -1.423 -0.141 ----- ----- ----- 0.141
RESID 7 (W): -0.043 -0.101 -0.272 0.197 -0.582 0.825
RESID 8 (R): -4.333 0.214 0.563 -0.497 0.385 0.365
RESID 9 (A): -2.362 0.429 0.482 0.978 2.361 0.224
RESID 10 (F): -5.925 -0.678 -0.380 0.876 -0.816 -0.683
RESID 11 (Q): 2.102 -0.055 -0.519 -1.091 -1.243 0.245
RESID 12 (S): -2.572 -0.123 -0.468 2.141 -0.623 0.027
RESID 13 (N): -1.181 0.455 0.413 -1.044 2.651 0.223
RESID 14 (C): 0.938 0.521 1.091 -4.506 13.914 -0.108
RESID 15 (Y): 1.054 0.394 2.178 1.981 3.428 0.356
RESID 16 (F): -0.667 0.102 0.109 -0.579 -2.286 -0.579
RESID 17 (P): ----- 0.664 0.338 -0.556 0.296 -----
RESID 18 (L): -0.478 0.172 -0.624 1.756 2.778 0.010
RESID 19 (T): -4.016 0.365 1.201 0.076 0.318 -0.379
RESID 20 (D): -0.557 -0.068 -0.727 -0.215 -1.939 0.913
RESID 21 (N): -1.187 -0.409 1.612 0.810 0.026 -0.400
RESID 22 (K): -1.853 0.111 0.916 2.028 2.058 -0.268
RESID 23 (T): -7.544 1.056 2.898 -0.353 2.562 -0.514
RESID 24 (W): 0.083 -0.345 1.206 1.777 1.614 0.384
RESID 25 (A): 0.041 -0.011 2.637 0.292 0.053 1.056
RESID 26 (E): -0.907 0.064 0.929 0.025 1.898 -0.580
RESID 27 (S): 5.075 -0.220 -1.853 1.266 -0.462 0.228
RESID 28 (E): 3.277 0.178 0.276 0.767 -2.011 0.707
RESID 29 (R): 2.657 -0.011 1.656 0.666 -0.037 0.163
RESID 30 (N): 2.906 -0.271 2.515 3.284 0.392 0.357
RESID 31 (C): -0.596 -0.078 2.322 -4.104 6.134 0.572
RESID 32 (S): 4.853 0.798 2.519 0.476 1.257 0.520
RESID 33 (G): 2.247 ----- 0.242 -0.064 ----- -0.389
RESID 34 (M): -0.434 0.035 -0.679 -0.225 1.011 -0.495
RESID 35 (G): 0.341 ----- -0.362 0.034 ----- -0.098
RESID 36 (A): -0.124 0.114 -1.109 -1.129 3.079 0.182
RESID 37 (H): -1.258 -0.135 0.334 -0.828 0.599 -0.772
RESID 38 (L): 1.665 0.251 1.470 0.693 1.492 1.229
RESID 39 (M): -4.606 -0.547 -0.295 3.414 2.173 -0.123
RESID 40 (T): 4.166 -0.071 -0.040 -0.065 2.019 -1.195
RESID 41 (I): ----- 0.175 -1.113 -1.932 1.149 -----
RESID 42 (S): 0.668 0.109 -0.080 1.079 -0.434 -0.460
RESID 43 (T): -4.125 0.050 -1.394 -0.851 0.527 -0.182
RESID 44 (E): 0.097 -0.619 0.091 -0.558 0.169 0.257
RESID 45 (A): -1.273 0.056 0.896 0.049 0.104 -0.148
RESID 46 (E): -0.436 0.439 -0.617 0.031 1.311 0.278
RESID 47 (Q): 0.551 -0.109 -1.804 0.930 1.627 -0.565
RESID 48 (N): -2.317 -0.050 -0.891 -1.266 -0.866 0.643
RESID 49 (F): -1.984 -0.283 -0.847 -0.583 -0.936 -0.763
RESID 50 (I): -3.966 -0.336 0.054 -3.094 1.194 -0.579
RESID 51 (I): -0.722 -0.157 0.242 0.981 0.313 -0.272
RESID 52 (Q): -1.274 -0.143 -0.350 -0.459 0.475 -0.601
RESID 53 (F): -0.438 0.250 -0.929 -1.704 -0.039 0.165
RESID 54 (L): -0.643 0.212 -2.132 -1.304 0.246 -0.442
RESID 55 (D): 1.953 0.312 1.289 -2.445 1.133 0.292
RESID 56 (R): 10.237 0.010 2.840 1.266 2.698 -0.310
RESID 57 (R): 3.162 -0.040 1.749 1.284 -1.147 0.634
RESID 58 (L): -1.343 0.153 -0.205 0.448 1.016 -0.099
RESID 59 (S): 1.635 0.097 -0.123 0.120 0.339 -0.020
RESID 60 (Y): -2.980 -0.631 -0.536 -0.121 2.121 -0.411
RESID 61 (F): 1.541 0.425 -0.373 -0.137 1.255 0.493
RESID 62 (L): -5.047 -0.074 1.467 -1.503 1.318 -0.617
RESID 63 (G): -1.014 ----- -2.026 2.113 ----- 0.489
RESID 64 (L): 3.057 0.111 ----- -0.651 2.060 -0.790
RESID 65 (R): 3.002 0.576 0.613 1.326 0.844 -0.081
RESID 66 (D): 8.036 -0.089 1.362 0.048 -3.821 0.904
RESID 67 (E): 2.362 -0.441 -0.177 1.859 -0.729 -0.157
RESID 68 (N): -3.278 0.042 0.940 -0.506 0.714 0.265
RESID 69 (A): -3.764 0.052 0.299 0.498 0.295 -0.758
RESID 70 (K): -1.138 0.335 0.389 -0.964 0.320 -0.489
RESID 71 (G): ----- ----- 1.543 0.273 ----- -----
RESID 72 (Q): 5.965 0.042 -0.146 -0.911 -1.490 0.225
RESID 73 (W): -2.488 -0.782 0.355 0.358 -2.659 -1.749
RESID 74 (R): 1.021 0.035 1.817 -1.290 0.346 -0.029
RESID 75 (W): 1.858 0.475 4.102 -2.126 1.052 0.486
RESID 76 (V): ----- 0.228 -2.468 -1.718 0.060 -----
RESID 77 (D): 1.408 0.109 -0.993 -4.096 0.658 -0.759
RESID 78 (Q): -4.640 -0.267 0.564 1.909 -4.139 0.241
RESID 79 (T): -0.260 -0.208 -0.327 -0.133 0.622 -0.717
RESID 80 (P): ----- -0.138 0.292 1.090 -0.450 -----
RESID 81 (F): 4.773 0.433 0.036 -0.970 0.227 0.601
RESID 82 (N): 2.462 0.067 -0.162 -0.521 -0.439 0.732
RESID 83 (P): ----- -0.380 -0.130 -1.127 0.362 -----
RESID 84 (R): -1.171 0.166 0.423 -1.040 -0.711 -0.029
RESID 85 (R): 3.382 0.424 -1.515 -1.182 1.020 -0.115
RESID 86 (V): -11.459 0.260 ----- -2.952 1.088 -0.252
RESID 87 (F): ----- -0.165 -1.035 0.049 -0.788 -----
RESID 88 (W): -2.018 -0.059 2.989 0.165 0.667 -0.893
RESID 89 (H): 4.227 -0.615 0.275 2.686 0.894 0.677
RESID 90 (K): -7.250 -0.428 0.997 1.282 0.525 -0.157
RESID 91 (N): -6.063 -0.249 -1.001 1.589 -1.363 0.497
RESID 92 (E): -4.938 0.004 -0.953 -3.478 2.269 -0.247
RESID 95 (N): ----- -0.194 0.244 0.195 -1.578 -----
RESID 96 (S): -0.297 -0.284 1.874 0.974 0.291 0.146
RESID 97 (Q): -1.186 0.013 0.703 0.508 1.329 0.060
RESID 98 (G): -1.991 ----- -0.818 0.067 ----- 0.152
RESID 99 (E): 0.700 0.468 1.256 -0.803 1.239 0.002
RESID 100 (N): ----- 0.422 ----- -0.667 3.125 -----
RESID 101 (C): -2.168 0.658 ----- 0.468 15.164 0.899
RESID 102 (V): ----- -0.091 1.107 1.764 0.385 -----
RESID 103 (V): -7.175 0.261 1.095 -1.220 -0.157 -0.090
RESID 104 (L): 0.475 -0.291 0.073 0.379 2.296 0.234
RESID 105 (V): -0.374 0.280 -0.299 1.818 0.378 0.494
RESID 106 (Y): 8.109 0.335 0.728 -1.370 0.456 1.291
RESID 107 (N): -0.414 -0.124 -0.021 -0.776 0.612 -0.419
RESID 108 (Q): -1.446 -0.360 0.627 0.530 -1.155 -0.165
RESID 109 (D): -3.719 -0.215 -0.033 0.012 -0.724 -0.393
RESID 110 (K): 1.393 0.258 0.397 1.580 0.473 0.240
RESID 111 (W): 1.684 0.030 -0.450 -0.935 0.466 0.412
RESID 112 (A): 0.716 -0.254 -0.234 0.883 -4.881 -0.240
RESID 113 (W): -1.149 0.852 0.365 0.032 2.843 0.542
RESID 114 (N): -0.752 0.213 0.736 -0.108 0.069 0.285
RESID 115 (D): -7.762 0.995 -1.276 -2.538 -0.602 -0.179
RESID 116 (V): 1.130 0.131 -1.023 -0.044 -0.419 1.019
RESID 117 (P): ----- 0.399 ----- -0.207 0.645 -----
RESID 118 (C): ----- -0.023 -0.674 -1.397 16.389 -----
RESID 119 (N): -0.975 0.212 0.725 0.320 0.394 0.142
RESID 120 (F): 1.820 -0.283 -1.688 1.191 -1.867 0.063
RESID 121 (E): -8.373 0.252 -0.668 -2.528 1.365 -1.603
RESID 122 (A): -1.325 0.016 2.181 0.641 -1.443 -0.504
RESID 123 (S): 0.951 -0.807 -2.130 3.296 -1.101 -0.332
RESID 124 (R): -4.071 0.453 -0.494 0.383 -1.399 0.578
RESID 125 (I): -6.151 0.018 1.073 0.919 1.277 -1.447
RESID 126 (C): -4.409 0.255 0.249 -5.010 10.563 -0.855
RESID 127 (K): -6.311 0.068 -0.068 0.355 2.712 0.193
RESID 128 (I): 3.309 0.121 -0.198 1.135 1.518 -0.042
RESID 129 (P): ----- 0.372 0.809 0.134 0.239 -----
RESID 130 (G): 2.452 ----- 0.670 1.048 ----- 0.270
RESID 131 (T): -3.519 -0.146 0.145 0.903 1.015 -0.232
RESID 132 (T): -2.559 0.387 0.106 -4.263 1.629 0.203
RESID 133 (L): 6.326 0.099 -0.572 -1.351 0.793 0.294
RESID 134 (N): 2.044 -0.023 -0.916 -1.240 -0.718 0.566
RESID 135 (A): -0.593 -0.479 2.080 2.568 1.608 -0.173
RESID 136 (E): -1.256 0.185 -1.102 -1.357 0.749 0.516
RESID 137 (N): 0.793 -0.018 -0.735 -0.995 0.275 -0.042
RESID 138 (L): -0.559 0.137 0.755 -1.125 -0.177 0.412
RESID 139 (Y): 2.876 0.070 -0.112 -0.506 -0.429 -0.108
RESID 140 (F): 0.546 0.024 0.904 -0.768 -0.258 0.300
RESID 141 (Q): 1.553 -0.138 1.255 1.435 0.059 0.540
DATA CS_STAT_INFO N RMS: 3.493 ppm Count: 122 Average Difference: 0.493 +/- 3.473 ppm
DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 143 Average Difference: -0.051 +/- 0.333 ppm
DATA CS_STAT_INFO C RMS: 1.199 ppm Count: 131 Average Difference: -0.210 +/- 1.185 ppm
DATA CS_STAT_INFO CA RMS: 1.578 ppm Count: 136 Average Difference: 0.157 +/- 1.576 ppm
DATA CS_STAT_INFO CB RMS: 3.077 ppm Count: 130 Average Difference: -0.923 +/- 2.947 ppm
DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 122 Average Difference: -0.004 +/- 0.550 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 2 (V): HA 3.787 3.787 4.110 -0.323
RESID 2 (V): C 172.250 172.250 174.342 -2.092
RESID 2 (V): CA 61.294 61.294 61.145 0.149
RESID 2 (V): CB 33.708 33.708 32.782 0.926
RESID 3 (C): N 121.988 121.988 123.191 -1.203
RESID 3 (C): HA 5.205 5.205 4.402 0.803
RESID 3 (C): C 171.993 171.993 172.991 -0.998
RESID 3 (C): CA 52.044 52.044 57.578 -5.534
RESID 3 (C): CB 39.461 39.461 27.450 12.011
RESID 3 (C): H 8.628 8.628 8.204 0.424
RESID 5 (I): HA 3.823 3.823 3.852 -0.029
RESID 5 (I): C 176.622 176.622 176.830 -0.208
RESID 5 (I): CA 63.300 63.300 62.955 0.346
RESID 5 (I): CB 38.044 38.044 37.996 0.048
RESID 6 (D): N 117.894 117.894 120.622 -2.728
RESID 6 (D): HA 4.344 4.344 4.491 -0.147
RESID 6 (D): H 8.606 8.606 8.333 0.273
RESID 7 (W): N 120.564 120.564 119.689 0.875
RESID 7 (W): HA 4.690 4.690 4.691 -0.001
RESID 7 (W): C 176.415 176.415 176.992 -0.577
RESID 7 (W): CA 58.038 58.038 58.309 -0.271
RESID 7 (W): CB 28.771 28.771 29.586 -0.815
RESID 7 (W): H 8.208 8.208 7.612 0.596
RESID 8 (R): N 119.872 119.872 122.304 -2.432
RESID 8 (R): HA 4.686 4.686 4.461 0.225
RESID 8 (R): C 176.146 176.146 175.801 0.345
RESID 8 (R): CA 53.941 53.941 53.770 0.171
RESID 8 (R): CB 31.563 31.563 30.299 1.264
RESID 8 (R): H 9.456 9.456 9.016 0.440
RESID 9 (A): N 127.265 127.265 128.054 -0.789
RESID 9 (A): HA 5.391 5.391 5.339 0.052
RESID 9 (A): C 176.927 176.927 176.549 0.378
RESID 9 (A): CA 52.010 52.010 50.791 1.220
RESID 9 (A): CB 22.663 22.663 20.506 2.158
RESID 9 (A): H 8.819 8.819 8.585 0.234
RESID 10 (F): N 120.450 120.450 126.691 -6.241
RESID 10 (F): HA 4.194 4.194 4.774 -0.580
RESID 10 (F): C 174.606 174.606 175.328 -0.722
RESID 10 (F): CA 58.526 58.526 57.201 1.325
RESID 10 (F): CB 40.861 40.861 41.322 -0.461
RESID 10 (F): H 8.202 8.202 9.169 -0.967
RESID 11 (Q): N 126.391 126.391 124.669 1.722
RESID 11 (Q): HA 3.461 3.461 3.623 -0.162
RESID 11 (Q): C 175.859 175.859 175.791 0.068
RESID 11 (Q): CA 57.252 57.252 57.945 -0.693
RESID 11 (Q): CB 25.962 25.962 27.442 -1.480
RESID 11 (Q): H 8.872 8.872 8.892 -0.020
RESID 12 (S): N 113.087 113.087 111.780 1.307
RESID 12 (S): HA 4.252 4.252 4.500 -0.248
RESID 12 (S): C 173.339 173.339 173.471 -0.132
RESID 12 (S): CA 59.795 59.795 59.289 0.506
RESID 12 (S): CB 62.943 62.943 66.214 -3.271
RESID 12 (S): H 8.189 8.189 8.394 -0.205
RESID 13 (N): N 118.336 118.336 121.669 -3.333
RESID 13 (N): HA 5.256 5.256 4.882 0.374
RESID 13 (N): C 174.330 174.330 173.973 0.357
RESID 13 (N): CA 52.342 52.342 53.002 -0.659
RESID 13 (N): CB 43.458 43.458 39.646 3.812
RESID 13 (N): H 8.242 8.242 7.825 0.417
RESID 14 (C): N 118.315 118.315 118.051 0.264
RESID 14 (C): HA 5.861 5.861 5.768 0.093
RESID 14 (C): C 174.314 174.314 174.052 0.262
RESID 14 (C): CA 53.685 53.685 57.606 -3.921
RESID 14 (C): CB 44.019 44.019 29.443 14.576
RESID 14 (C): H 8.592 8.592 8.789 -0.197
RESID 15 (Y): N 121.588 121.588 120.121 1.467
RESID 15 (Y): HA 5.777 5.777 5.614 0.163
RESID 15 (Y): C 176.333 176.333 174.201 2.132
RESID 15 (Y): CA 57.616 57.616 55.735 1.881
RESID 15 (Y): CB 44.583 44.583 41.838 2.745
RESID 15 (Y): H 9.947 9.947 9.507 0.440
RESID 16 (F): N 121.989 121.989 122.087 -0.098
RESID 16 (F): HA 4.911 4.911 4.706 0.205
RESID 16 (F): C 172.937 172.937 172.675 0.262
RESID 16 (F): CA 53.398 53.398 54.477 -1.079
RESID 16 (F): CB 40.070 40.070 42.359 -2.289
RESID 16 (F): H 8.717 8.717 9.262 -0.545
RESID 17 (P): HA 5.116 5.116 4.808 0.308
RESID 17 (P): C 175.445 175.445 175.047 0.398
RESID 17 (P): CA 61.488 61.488 61.845 -0.357
RESID 17 (P): CB 31.991 31.991 32.329 -0.338
RESID 18 (L): N 126.062 126.062 125.673 0.389
RESID 18 (L): HA 4.681 4.681 4.567 0.114
RESID 18 (L): C 177.391 177.391 177.757 -0.366
RESID 18 (L): CA 55.360 55.360 53.648 1.712
RESID 18 (L): CB 45.482 45.482 43.026 2.456
RESID 18 (L): H 9.054 9.054 9.113 -0.059
RESID 19 (T): N 109.256 109.256 112.056 -2.800
RESID 19 (T): HA 4.612 4.612 4.334 0.278
RESID 19 (T): C 175.613 175.613 173.894 1.719
RESID 19 (T): CA 62.236 62.236 61.691 0.545
RESID 19 (T): CB 69.530 69.530 69.356 0.174
RESID 19 (T): H 8.303 8.303 8.614 -0.311
RESID 20 (D): N 121.645 121.645 120.946 0.699
RESID 20 (D): HA 4.457 4.457 4.549 -0.092
RESID 20 (D): C 174.684 174.684 175.095 -0.411
RESID 20 (D): CA 53.118 53.118 53.346 -0.228
RESID 20 (D): CB 40.069 40.069 41.775 -1.706
RESID 20 (D): H 8.834 8.834 7.920 0.914
RESID 21 (N): N 118.648 118.648 120.548 -1.900
RESID 21 (N): HA 4.646 4.646 4.857 -0.211
RESID 21 (N): C 176.542 176.542 174.928 1.614
RESID 21 (N): CA 53.452 53.452 53.550 -0.097
RESID 21 (N): CB 39.453 39.453 38.746 0.707
RESID 21 (N): H 8.113 8.113 8.569 -0.456
RESID 22 (K): N 122.470 122.470 124.288 -1.818
RESID 22 (K): HA 4.856 4.856 4.804 0.052
RESID 22 (K): C 176.711 176.711 175.846 0.865
RESID 22 (K): CA 55.665 55.665 53.473 2.192
RESID 22 (K): CB 39.539 39.539 37.089 2.450
RESID 22 (K): H 8.794 8.794 8.917 -0.123
RESID 23 (T): N 109.009 109.009 114.125 -5.116
RESID 23 (T): HA 5.647 5.647 4.965 0.682
RESID 23 (T): C 178.411 178.411 176.051 2.360
RESID 23 (T): CA 61.773 61.773 61.097 0.676
RESID 23 (T): CB 71.820 71.820 69.677 2.143
RESID 23 (T): H 8.250 8.250 8.372 -0.122
RESID 24 (W): N 126.345 126.345 123.599 2.746
RESID 24 (W): HA 3.030 3.030 3.521 -0.491
RESID 24 (W): C 178.204 178.204 176.844 1.360
RESID 24 (W): CA 64.581 64.581 62.493 2.088
RESID 24 (W): CB 30.654 30.654 29.265 1.389
RESID 24 (W): H 8.279 8.279 8.868 -0.589
RESID 25 (A): N 119.965 119.965 122.041 -2.076
RESID 25 (A): HA 3.948 3.948 4.310 -0.362
RESID 25 (A): C 182.089 182.089 179.819 2.270
RESID 25 (A): CA 55.890 55.890 54.677 1.213
RESID 25 (A): CB 18.255 18.255 18.077 0.178
RESID 25 (A): H 9.634 9.634 8.039 1.595
RESID 26 (E): N 116.492 116.492 118.304 -1.812
RESID 26 (E): HA 4.063 4.063 3.976 0.087
RESID 26 (E): C 179.756 179.756 179.273 0.483
RESID 26 (E): CA 58.295 58.295 58.784 -0.489
RESID 26 (E): CB 30.483 30.483 28.949 1.534
RESID 26 (E): H 7.392 7.392 8.200 -0.808
RESID 27 (S): N 121.197 121.197 115.806 5.391
RESID 27 (S): HA 3.855 3.855 4.031 -0.176
RESID 27 (S): C 174.299 174.299 176.050 -1.751
RESID 27 (S): CA 63.344 63.344 62.626 0.718
RESID 27 (S): CB 62.329 62.329 62.779 -0.450
RESID 27 (S): H 8.596 8.596 8.415 0.181
RESID 28 (E): N 124.173 124.173 120.453 3.720
RESID 28 (E): HA 4.268 4.268 3.879 0.389
RESID 28 (E): C 178.856 178.856 178.357 0.499
RESID 28 (E): CA 58.199 58.199 58.664 -0.465
RESID 28 (E): CB 26.900 26.900 28.899 -1.999
RESID 28 (E): H 8.133 8.133 7.944 0.189
RESID 29 (R): N 120.498 120.498 119.235 1.263
RESID 29 (R): HA 4.043 4.043 4.079 -0.036
RESID 29 (R): C 179.339 179.339 178.634 0.705
RESID 29 (R): CA 59.691 59.691 59.364 0.327
RESID 29 (R): CB 30.235 30.235 30.348 -0.113
RESID 29 (R): H 7.962 7.962 7.984 -0.022
RESID 30 (N): N 119.000 119.000 117.497 1.503
RESID 30 (N): HA 4.447 4.447 4.571 -0.124
RESID 30 (N): C 178.153 178.153 175.742 2.411
RESID 30 (N): CA 57.650 57.650 55.093 2.557
RESID 30 (N): CB 40.436 40.436 39.430 1.006
RESID 30 (N): H 7.960 7.960 7.989 -0.029
RESID 31 (C): N 116.301 116.301 116.847 -0.546
RESID 31 (C): HA 4.481 4.481 4.613 -0.132
RESID 31 (C): C 178.072 178.072 175.384 2.688
RESID 31 (C): CA 56.410 56.410 59.632 -3.222
RESID 31 (C): CB 34.709 34.709 27.646 7.063
RESID 31 (C): H 8.477 8.477 7.947 0.530
RESID 32 (S): N 119.834 119.834 114.382 5.452
RESID 32 (S): HA 4.700 4.700 4.104 0.596
RESID 32 (S): C 179.062 179.062 176.330 2.732
RESID 32 (S): CA 61.663 61.663 61.068 0.595
RESID 32 (S): CB 62.655 62.655 62.009 0.646
RESID 32 (S): H 9.206 9.206 8.696 0.510
RESID 33 (G): N 111.632 111.632 110.450 1.182
RESID 33 (G): C 174.861 174.861 175.064 -0.203
RESID 33 (G): CA 46.667 46.667 47.257 -0.590
RESID 33 (G): H 8.053 8.053 8.211 -0.158
RESID 34 (M): N 116.998 116.998 119.742 -2.744
RESID 34 (M): HA 4.596 4.596 4.369 0.227
RESID 34 (M): C 175.356 175.356 176.304 -0.948
RESID 34 (M): CA 54.887 54.887 55.014 -0.127
RESID 34 (M): CB 33.959 33.959 32.513 1.446
RESID 34 (M): H 7.441 7.441 7.962 -0.521
RESID 35 (G): N 106.474 106.474 107.693 -1.219
RESID 35 (G): C 173.112 173.112 173.124 -0.012
RESID 35 (G): CA 45.401 45.401 44.834 0.567
RESID 35 (G): H 7.807 7.807 7.769 0.038
RESID 36 (A): N 121.833 121.833 118.957 2.876
RESID 36 (A): HA 4.702 4.702 4.667 0.035
RESID 36 (A): C 174.285 174.285 174.508 -0.223
RESID 36 (A): CA 49.721 49.721 51.124 -1.403
RESID 36 (A): CB 24.662 24.662 21.878 2.784
RESID 36 (A): H 7.693 7.693 7.345 0.348
RESID 37 (H): N 111.683 111.683 114.539 -2.856
RESID 37 (H): HA 5.131 5.131 4.977 0.154
RESID 37 (H): C 175.351 175.351 174.431 0.920
RESID 37 (H): CA 54.573 54.573 55.027 -0.454
RESID 37 (H): CB 34.971 34.971 34.024 0.947
RESID 37 (H): H 8.078 8.078 8.581 -0.503
RESID 38 (L): N 123.260 123.260 121.620 1.640
RESID 38 (L): HA 4.773 4.773 4.757 0.016
RESID 38 (L): C 179.180 179.180 178.246 0.934
RESID 38 (L): CA 56.366 56.366 55.495 0.871
RESID 38 (L): CB 43.656 43.656 41.981 1.675
RESID 38 (L): H 9.964 9.964 8.805 1.159
RESID 39 (M): N 119.511 119.511 125.317 -5.806
RESID 39 (M): HA 3.855 3.855 4.430 -0.575
RESID 39 (M): C 174.874 174.874 175.695 -0.821
RESID 39 (M): CA 58.789 58.789 56.707 2.082
RESID 39 (M): CB 34.405 34.405 32.711 1.694
RESID 39 (M): H 8.409 8.409 8.595 -0.186
RESID 40 (T): N 123.771 123.771 120.575 3.196
RESID 40 (T): HA 4.013 4.013 4.950 -0.937
RESID 40 (T): C 172.936 172.936 174.264 -1.328
RESID 40 (T): CA 59.869 59.869 60.525 -0.656
RESID 40 (T): CB 70.587 70.587 67.526 3.061
RESID 40 (T): H 6.822 6.822 8.338 -1.516
RESID 41 (I): HA 4.249 4.249 4.239 0.010
RESID 41 (I): C 174.349 174.349 176.543 -2.194
RESID 41 (I): CA 59.757 59.757 62.684 -2.927
RESID 41 (I): CB 38.571 38.571 37.285 1.286
RESID 42 (S): N 122.113 122.113 123.884 -1.771
RESID 42 (S): HA 4.647 4.647 4.570 0.077
RESID 42 (S): C 174.502 174.502 174.079 0.423
RESID 42 (S): CA 59.768 59.768 59.845 -0.077
RESID 42 (S): CB 64.720 64.720 64.610 0.110
RESID 42 (S): H 9.230 9.230 9.674 -0.444
RESID 43 (T): N 108.516 108.516 114.987 -6.471
RESID 43 (T): HA 4.807 4.807 4.724 0.083
RESID 43 (T): C 173.812 173.812 174.172 -0.360
RESID 43 (T): CA 59.249 59.249 59.616 -0.367
RESID 43 (T): CB 73.128 73.128 70.590 2.538
RESID 43 (T): H 7.559 7.559 7.723 -0.164
RESID 44 (E): N 123.057 123.057 125.879 -2.822
RESID 44 (E): HA 3.449 3.449 4.336 -0.887
RESID 44 (E): C 178.262 178.262 178.147 0.115
RESID 44 (E): CA 59.329 59.329 60.424 -1.095
RESID 44 (E): CB 29.442 29.442 29.649 -0.207
RESID 44 (E): H 9.377 9.377 9.193 0.184
RESID 45 (A): N 119.910 119.910 121.663 -1.753
RESID 45 (A): HA 4.050 4.050 4.193 -0.143
RESID 45 (A): C 180.096 180.096 179.137 0.959
RESID 45 (A): CA 55.180 55.180 55.359 -0.179
RESID 45 (A): CB 18.267 18.267 18.396 -0.129
RESID 45 (A): H 8.328 8.328 7.849 0.479
RESID 46 (E): N 118.861 118.861 118.879 -0.018
RESID 46 (E): HA 3.612 3.612 3.282 0.330
RESID 46 (E): C 177.452 177.452 178.297 -0.845
RESID 46 (E): CA 59.284 59.284 59.376 -0.091
RESID 46 (E): CB 30.513 30.513 29.244 1.269
RESID 46 (E): H 7.852 7.852 7.606 0.246
RESID 47 (Q): N 119.473 119.473 119.087 0.386
RESID 47 (Q): HA 3.687 3.687 3.848 -0.161
RESID 47 (Q): C 176.429 176.429 178.042 -1.613
RESID 47 (Q): CA 59.908 59.908 58.898 1.010
RESID 47 (Q): CB 29.976 29.976 28.430 1.546
RESID 47 (Q): H 7.054 7.054 7.727 -0.673
RESID 48 (N): N 115.182 115.182 117.624 -2.442
RESID 48 (N): HA 4.213 4.213 4.348 -0.135
RESID 48 (N): C 176.986 176.986 177.014 -0.028
RESID 48 (N): CA 55.029 55.029 56.003 -0.974
RESID 48 (N): CB 37.558 37.558 38.609 -1.051
RESID 48 (N): H 8.416 8.416 7.901 0.515
RESID 49 (F): N 118.413 118.413 117.795 0.618
RESID 49 (F): HA 3.979 3.979 4.362 -0.383
RESID 49 (F): C 177.254 177.254 177.349 -0.095
RESID 49 (F): CA 60.162 60.162 60.575 -0.414
RESID 49 (F): CB 38.083 38.083 39.130 -1.047
RESID 49 (F): H 7.473 7.473 7.628 -0.155
RESID 50 (I): N 117.601 117.601 122.288 -4.687
RESID 50 (I): HA 3.541 3.541 3.824 -0.283
RESID 50 (I): C 176.891 176.891 176.274 0.617
RESID 50 (I): CA 59.652 59.652 62.363 -2.711
RESID 50 (I): CB 39.209 39.209 37.830 1.379
RESID 50 (I): H 7.020 7.020 8.019 -0.999
RESID 51 (I): N 114.824 114.824 114.966 -0.142
RESID 51 (I): HA 2.893 2.893 2.987 -0.094
RESID 51 (I): C 177.092 177.092 176.480 0.612
RESID 51 (I): CA 64.204 64.204 62.721 1.483
RESID 51 (I): CB 36.920 36.920 36.314 0.606
RESID 51 (I): H 7.216 7.216 7.298 -0.082
RESID 52 (Q): N 116.767 116.767 117.848 -1.081
RESID 52 (Q): HA 3.770 3.770 3.906 -0.136
RESID 52 (Q): C 176.442 176.442 176.780 -0.338
RESID 52 (Q): CA 57.270 57.270 57.435 -0.165
RESID 52 (Q): CB 29.020 29.020 28.819 0.202
RESID 52 (Q): H 6.416 6.416 7.099 -0.683
RESID 53 (F): N 115.400 115.400 116.477 -1.077
RESID 53 (F): HA 4.577 4.577 4.360 0.217
RESID 53 (F): C 174.993 174.993 175.811 -0.818
RESID 53 (F): CA 56.895 56.895 59.015 -2.120
RESID 53 (F): CB 39.533 39.533 39.982 -0.449
RESID 53 (F): H 7.216 7.216 7.230 -0.014
RESID 54 (L): N 118.096 118.096 119.969 -1.873
RESID 54 (L): HA 4.091 4.091 3.889 0.202
RESID 54 (L): C 175.467 175.467 176.324 -0.857
RESID 54 (L): CA 53.571 53.571 53.928 -0.357
RESID 54 (L): CB 41.707 41.707 41.305 0.402
RESID 54 (L): H 6.668 6.668 7.279 -0.611
RESID 55 (D): N 123.723 123.723 123.767 -0.044
RESID 55 (D): HA 4.815 4.815 4.527 0.288
RESID 55 (D): C 177.896 177.896 177.022 0.874
RESID 55 (D): CA 53.098 53.098 54.883 -1.785
RESID 55 (D): CB 42.662 42.662 42.347 0.315
RESID 55 (D): H 8.687 8.687 8.213 0.474
RESID 56 (R): N 124.370 124.370 126.256 -1.886
RESID 56 (R): HA 4.310 4.310 4.123 0.187
RESID 56 (R): C 178.201 178.201 175.467 2.734
RESID 56 (R): CA 58.958 58.958 56.678 2.280
RESID 56 (R): CB 30.578 30.578 27.846 2.732
RESID 56 (R): H 8.758 8.758 8.714 0.044
RESID 57 (R): N 120.411 120.411 116.823 3.588
RESID 57 (R): HA 4.294 4.294 4.295 -0.001
RESID 57 (R): C 177.064 177.064 175.097 1.967
RESID 57 (R): CA 57.532 57.532 56.334 1.198
RESID 57 (R): CB 30.692 30.692 32.421 -1.729
RESID 57 (R): H 9.150 9.150 8.458 0.692
RESID 58 (L): N 119.445 119.445 122.013 -2.568
RESID 58 (L): HA 4.704 4.704 4.512 0.192
RESID 58 (L): C 176.450 176.450 175.795 0.655
RESID 58 (L): CA 54.279 54.279 53.957 0.322
RESID 58 (L): CB 43.258 43.258 42.904 0.354
RESID 58 (L): H 8.328 8.328 7.637 0.691
RESID 59 (S): N 116.536 116.536 114.084 2.452
RESID 59 (S): HA 5.505 5.505 5.081 0.424
RESID 59 (S): C 173.263 173.263 172.960 0.303
RESID 59 (S): CA 57.199 57.199 57.127 0.072
RESID 59 (S): CB 65.064 65.064 64.761 0.303
RESID 59 (S): H 8.470 8.470 8.486 -0.016
RESID 60 (Y): N 120.274 120.274 123.131 -2.857
RESID 60 (Y): HA 4.277 4.277 4.761 -0.484
RESID 60 (Y): C 175.560 175.560 175.303 0.257
RESID 60 (Y): CA 56.472 56.472 56.590 -0.118
RESID 60 (Y): CB 41.507 41.507 39.675 1.833
RESID 60 (Y): H 8.897 8.897 9.362 -0.465
RESID 61 (F): N 123.635 123.635 122.818 0.817
RESID 61 (F): HA 5.288 5.288 4.553 0.735
RESID 61 (F): C 175.433 175.433 175.410 0.023
RESID 61 (F): CA 61.075 61.075 60.830 0.245
RESID 61 (F): CB 40.869 40.869 38.827 2.042
RESID 61 (F): H 9.521 9.521 9.041 0.480
RESID 62 (L): N 114.382 114.382 122.471 -8.089
RESID 62 (L): HA 5.073 5.073 4.682 0.391
RESID 62 (L): C 179.521 179.521 177.559 1.962
RESID 62 (L): CA 51.783 51.783 53.546 -1.763
RESID 62 (L): CB 46.276 46.276 43.745 2.531
RESID 62 (L): H 8.394 8.394 8.041 0.353
RESID 63 (G): N 106.675 106.675 108.722 -2.047
RESID 63 (G): C 172.404 172.404 173.176 -0.772
RESID 63 (G): CA 48.393 48.393 45.557 2.836
RESID 63 (G): H 9.253 9.253 8.786 0.467
RESID 64 (L): N 124.754 124.754 120.708 4.046
RESID 64 (L): HA 4.584 4.584 4.819 -0.235
RESID 64 (L): CA 54.302 54.302 53.255 1.047
RESID 64 (L): CB 43.272 43.272 44.237 -0.965
RESID 64 (L): H 6.840 6.840 7.928 -1.088
RESID 65 (R): N 124.476 124.476 123.232 1.244
RESID 65 (R): HA 5.160 5.160 4.002 1.158
RESID 65 (R): C 174.245 174.245 173.620 0.625
RESID 65 (R): CA 54.904 54.904 53.938 0.966
RESID 65 (R): CB 34.531 34.531 33.393 1.138
RESID 65 (R): H 8.218 8.218 8.586 -0.368
RESID 66 (D): N 126.754 126.754 124.835 1.919
RESID 66 (D): HA 4.429 4.429 4.319 0.110
RESID 66 (D): C 176.516 176.516 174.071 2.445
RESID 66 (D): CA 51.854 51.854 51.692 0.162
RESID 66 (D): CB 39.768 39.768 43.253 -3.485
RESID 66 (D): H 8.756 8.756 8.274 0.482
RESID 67 (E): N 123.390 123.390 123.191 0.199
RESID 67 (E): HA 3.776 3.776 4.323 -0.547
RESID 67 (E): C 175.648 175.648 175.519 0.129
RESID 67 (E): CA 58.848 58.848 55.887 2.961
RESID 67 (E): CB 30.316 30.316 31.468 -1.152
RESID 67 (E): H 8.488 8.488 8.290 0.198
RESID 68 (N): N 114.882 114.882 124.597 -9.715
RESID 68 (N): HA 4.664 4.664 4.262 0.402
RESID 68 (N): C 174.482 174.482 173.756 0.726
RESID 68 (N): CA 52.914 52.914 54.310 -1.396
RESID 68 (N): CB 39.412 39.412 37.614 1.798
RESID 68 (N): H 8.336 8.336 9.381 -1.045
RESID 69 (A): N 118.915 118.915 117.714 1.201
RESID 69 (A): HA 3.874 3.874 4.120 -0.246
RESID 69 (A): C 177.082 177.082 176.605 0.477
RESID 69 (A): CA 53.632 53.632 52.971 0.661
RESID 69 (A): CB 17.171 17.171 17.641 -0.470
RESID 69 (A): H 7.444 7.444 7.958 -0.514
RESID 70 (K): N 117.439 117.439 122.863 -5.424
RESID 70 (K): HA 4.318 4.318 4.490 -0.172
RESID 70 (K): C 177.726 177.726 177.062 0.664
RESID 70 (K): CA 55.423 55.423 54.953 0.470
RESID 70 (K): CB 32.736 32.736 33.885 -1.149
RESID 70 (K): H 7.925 7.925 8.574 -0.649
RESID 71 (G): C 175.127 175.127 173.996 1.131
RESID 71 (G): CA 45.674 45.674 45.589 0.085
RESID 72 (Q): N 124.084 124.084 118.683 5.401
RESID 72 (Q): HA 4.391 4.391 4.552 -0.161
RESID 72 (Q): C 174.283 174.283 175.117 -0.834
RESID 72 (Q): CA 53.157 53.157 53.901 -0.744
RESID 72 (Q): CB 27.633 27.633 28.512 -0.880
RESID 72 (Q): H 7.749 7.749 7.844 -0.095
RESID 73 (W): N 121.803 121.803 124.544 -2.741
RESID 73 (W): HA 3.905 3.905 4.611 -0.706
RESID 73 (W): C 175.776 175.776 176.029 -0.253
RESID 73 (W): CA 56.821 56.821 56.410 0.411
RESID 73 (W): CB 28.876 28.876 30.273 -1.397
RESID 73 (W): H 6.599 6.599 8.569 -1.970
RESID 74 (R): N 119.549 119.549 119.014 0.535
RESID 74 (R): HA 4.706 4.706 4.792 -0.086
RESID 74 (R): C 176.980 176.980 174.859 2.121
RESID 74 (R): CA 54.333 54.333 55.599 -1.266
RESID 74 (R): CB 34.623 34.623 34.522 0.101
RESID 74 (R): H 8.443 8.443 8.171 0.272
RESID 75 (W): N 125.690 125.690 124.054 1.636
RESID 75 (W): HA 5.427 5.427 5.515 -0.088
RESID 75 (W): C 180.474 180.474 178.043 2.431
RESID 75 (W): CA 55.766 55.766 57.558 -1.792
RESID 75 (W): CB 31.030 31.030 30.029 1.001
RESID 75 (W): H 9.052 9.052 9.371 -0.319
RESID 76 (V): HA 4.278 4.278 3.943 0.335
RESID 76 (V): C 175.431 175.431 176.884 -1.453
RESID 76 (V): CA 64.564 64.564 66.222 -1.658
RESID 76 (V): CB 32.369 32.369 31.993 0.376
RESID 77 (D): N 119.941 119.941 117.157 2.784
RESID 77 (D): HA 3.978 3.978 4.477 -0.499
RESID 77 (D): C 176.293 176.293 176.053 0.240
RESID 77 (D): CA 52.759 52.759 53.169 -0.410
RESID 77 (D): CB 40.410 40.410 39.632 0.778
RESID 77 (D): H 8.004 8.004 8.130 -0.126
RESID 78 (Q): N 109.962 109.962 123.147 -13.185
RESID 78 (Q): HA 4.125 4.125 3.973 0.152
RESID 78 (Q): C 176.387 176.387 175.470 0.917
RESID 78 (Q): CA 57.792 57.792 58.128 -0.336
RESID 78 (Q): CB 26.101 26.101 27.516 -1.415
RESID 78 (Q): H 8.124 8.124 8.227 -0.103
RESID 79 (T): N 121.656 121.656 120.266 1.390
RESID 79 (T): HA 4.250 4.250 4.284 -0.034
RESID 79 (T): C 172.901 172.901 173.038 -0.137
RESID 79 (T): CA 63.165 63.165 64.179 -1.014
RESID 79 (T): CB 69.427 69.427 68.327 1.100
RESID 79 (T): H 8.172 8.172 8.194 -0.022
RESID 80 (P): HA 4.522 4.522 4.725 -0.203
RESID 80 (P): C 176.940 176.940 176.710 0.230
RESID 80 (P): CA 63.688 63.688 62.547 1.141
RESID 80 (P): CB 32.187 32.187 32.619 -0.432
RESID 81 (F): N 125.403 125.403 122.077 3.326
RESID 81 (F): HA 4.909 4.909 4.397 0.512
RESID 81 (F): C 174.853 174.853 174.733 0.120
RESID 81 (F): CA 58.353 58.353 59.685 -1.332
RESID 81 (F): CB 40.019 40.019 39.770 0.249
RESID 81 (F): H 9.015 9.015 8.509 0.506
RESID 82 (N): N 129.264 129.264 127.086 2.178
RESID 82 (N): HA 5.055 5.055 4.939 0.116
RESID 82 (N): C 173.643 173.643 173.234 0.409
RESID 82 (N): CA 48.803 48.803 49.386 -0.583
RESID 82 (N): CB 39.495 39.495 39.013 0.482
RESID 82 (N): H 8.985 8.985 8.334 0.651
RESID 83 (P): HA 4.003 4.003 4.211 -0.208
RESID 83 (P): C 177.123 177.123 176.785 0.338
RESID 83 (P): CA 63.785 63.785 64.402 -0.617
RESID 83 (P): CB 32.514 32.514 32.154 0.360
RESID 84 (R): N 114.801 114.801 116.743 -1.942
RESID 84 (R): HA 4.323 4.323 4.272 0.051
RESID 84 (R): C 176.890 176.890 176.226 0.664
RESID 84 (R): CA 56.003 56.003 55.365 0.638
RESID 84 (R): CB 30.158 30.158 30.706 -0.548
RESID 84 (R): H 7.697 7.697 8.335 -0.638
RESID 85 (R): N 123.958 123.958 120.984 2.974
RESID 85 (R): HA 4.305 4.305 4.408 -0.103
RESID 85 (R): C 173.017 173.017 173.976 -0.959
RESID 85 (R): CA 53.809 53.809 54.811 -1.002
RESID 85 (R): CB 30.040 30.040 29.244 0.796
RESID 85 (R): H 7.596 7.596 7.686 -0.090
RESID 86 (V): N 110.039 110.039 119.781 -9.742
RESID 86 (V): HA 3.799 3.799 3.462 0.337
RESID 86 (V): CA 58.266 58.266 61.003 -2.737
RESID 86 (V): CB 34.226 34.226 35.038 -0.811
RESID 86 (V): H 6.570 6.570 7.159 -0.589
RESID 87 (F): HA 4.322 4.322 4.450 -0.128
RESID 87 (F): C 173.471 173.471 174.436 -0.965
RESID 87 (F): CA 55.377 55.377 57.099 -1.722
RESID 87 (F): CB 37.384 37.384 39.785 -2.401
RESID 88 (W): N 118.538 118.538 115.253 3.285
RESID 88 (W): HA 4.802 4.802 4.386 0.416
RESID 88 (W): C 179.297 179.297 176.794 2.503
RESID 88 (W): CA 57.237 57.237 57.664 -0.427
RESID 88 (W): CB 31.550 31.550 28.672 2.877
RESID 88 (W): H 6.633 6.633 6.779 -0.146
RESID 89 (H): N 122.693 122.693 119.673 3.020
RESID 89 (H): HA 4.371 4.371 4.646 -0.275
RESID 89 (H): C 175.621 175.621 176.239 -0.618
RESID 89 (H): CA 58.121 58.121 58.618 -0.497
RESID 89 (H): CB 32.712 32.712 32.205 0.507
RESID 89 (H): H 9.473 9.473 9.026 0.447
RESID 90 (K): N 120.826 120.826 117.727 3.099
RESID 90 (K): HA 4.111 4.111 4.318 -0.207
RESID 90 (K): C 177.228 177.228 174.705 2.523
RESID 90 (K): CA 58.242 58.242 57.264 0.978
RESID 90 (K): CB 32.482 32.482 32.907 -0.425
RESID 90 (K): H 8.741 8.741 8.798 -0.057
RESID 91 (N): N 117.166 117.166 119.616 -2.450
RESID 91 (N): HA 4.316 4.316 4.763 -0.447
RESID 91 (N): C 173.391 173.391 173.646 -0.255
RESID 91 (N): CA 55.335 55.335 52.961 2.374
RESID 91 (N): CB 37.385 37.385 40.224 -2.839
RESID 91 (N): H 8.906 8.906 8.399 0.507
RESID 92 (E): N 116.991 116.991 122.121 -5.130
RESID 92 (E): HA 4.287 4.287 4.457 -0.170
RESID 92 (E): C 173.188 173.188 174.745 -1.557
RESID 92 (E): CA 53.271 53.271 55.376 -2.105
RESID 92 (E): CB 30.454 30.454 29.064 1.390
RESID 92 (E): H 7.738 7.738 8.636 -0.898
RESID 95 (N): HA 4.644 4.644 4.621 0.023
RESID 95 (N): C 175.699 175.699 175.308 0.391
RESID 95 (N): CA 53.459 53.459 53.860 -0.401
RESID 95 (N): CB 38.725 38.725 38.974 -0.249
RESID 96 (S): N 116.489 116.489 119.186 -2.697
RESID 96 (S): HA 4.405 4.405 4.636 -0.231
RESID 96 (S): C 174.831 174.831 173.653 1.178
RESID 96 (S): CA 58.753 58.753 58.191 0.562
RESID 96 (S): CB 64.216 64.216 61.838 2.378
RESID 96 (S): H 8.118 8.118 7.859 0.259
RESID 97 (Q): N 121.023 121.023 120.647 0.376
RESID 97 (Q): HA 4.252 4.252 4.470 -0.218
RESID 97 (Q): C 176.063 176.063 176.735 -0.672
RESID 97 (Q): CA 55.957 55.957 54.869 1.088
RESID 97 (Q): CB 29.528 29.528 29.973 -0.445
RESID 97 (Q): H 8.371 8.371 7.614 0.757
RESID 98 (G): N 110.498 110.498 114.662 -4.164
RESID 98 (G): C 172.460 172.460 173.300 -0.840
RESID 98 (G): CA 44.936 44.936 45.577 -0.641
RESID 98 (G): H 8.080 8.080 8.768 -0.688
RESID 99 (E): N 119.919 119.919 124.693 -4.774
RESID 99 (E): HA 4.271 4.271 4.491 -0.220
RESID 99 (E): C 176.605 176.605 174.621 1.984
RESID 99 (E): CA 56.508 56.508 55.694 0.814
RESID 99 (E): CB 29.469 29.469 30.710 -1.241
RESID 99 (E): H 8.004 8.004 7.832 0.172
RESID 100 (N): HA 5.280 5.280 5.249 0.031
RESID 100 (N): CA 53.381 53.381 51.857 1.524
RESID 100 (N): CB 41.917 41.917 39.236 2.681
RESID 101 (C): N 121.118 121.118 122.234 -1.116
RESID 101 (C): HA 5.490 5.490 4.591 0.899
RESID 101 (C): CA 59.338 59.338 58.032 1.306
RESID 101 (C): CB 43.778 43.778 28.476 15.302
RESID 101 (C): H 9.707 9.707 9.046 0.661
RESID 102 (V): HA 5.186 5.186 4.868 0.318
RESID 102 (V): C 175.530 175.530 175.355 0.175
RESID 102 (V): CA 63.033 63.033 62.112 0.921
RESID 102 (V): CB 35.154 35.154 32.304 2.850
RESID 103 (V): N 115.890 115.890 120.149 -4.259
RESID 103 (V): HA 5.348 5.348 4.774 0.574
RESID 103 (V): C 175.136 175.136 174.357 0.779
RESID 103 (V): CA 57.737 57.737 59.093 -1.355
RESID 103 (V): CB 35.134 35.134 34.844 0.290
RESID 103 (V): H 8.698 8.698 8.831 -0.133
RESID 104 (L): N 124.477 124.477 125.745 -1.268
RESID 104 (L): HA 4.976 4.976 5.014 -0.038
RESID 104 (L): C 176.248 176.248 175.497 0.751
RESID 104 (L): CA 54.993 54.993 54.627 0.367
RESID 104 (L): CB 44.842 44.842 41.902 2.940
RESID 104 (L): H 9.453 9.453 9.110 0.343
RESID 105 (V): N 123.109 123.109 127.748 -4.639
RESID 105 (V): HA 5.015 5.015 4.702 0.314
RESID 105 (V): C 173.635 173.635 173.557 0.078
RESID 105 (V): CA 61.233 61.233 59.278 1.956
RESID 105 (V): CB 36.634 36.634 35.815 0.819
RESID 105 (V): H 9.477 9.477 9.153 0.324
RESID 106 (Y): N 136.491 136.491 129.266 7.225
RESID 106 (Y): HA 4.465 4.465 3.845 0.620
RESID 106 (Y): C 175.009 175.009 173.560 1.449
RESID 106 (Y): CA 57.049 57.049 57.942 -0.893
RESID 106 (Y): CB 37.951 37.951 37.047 0.904
RESID 106 (Y): H 9.509 9.509 7.872 1.637
RESID 107 (N): N 124.433 124.433 125.374 -0.941
RESID 107 (N): HA 4.550 4.550 4.704 -0.154
RESID 107 (N): C 173.919 173.919 174.426 -0.507
RESID 107 (N): CA 52.609 52.609 53.077 -0.467
RESID 107 (N): CB 41.010 41.010 40.967 0.043
RESID 107 (N): H 8.329 8.329 7.773 0.556
RESID 108 (Q): N 119.681 119.681 122.256 -2.575
RESID 108 (Q): HA 3.654 3.654 3.927 -0.273
RESID 108 (Q): C 175.060 175.060 174.382 0.678
RESID 108 (Q): CA 57.606 57.606 57.037 0.569
RESID 108 (Q): CB 26.264 26.264 27.949 -1.685
RESID 108 (Q): H 8.558 8.558 8.934 -0.376
RESID 109 (D): N 109.712 109.712 114.528 -4.816
RESID 109 (D): HA 3.977 3.977 3.556 0.421
RESID 109 (D): C 174.354 174.354 174.781 -0.427
RESID 109 (D): CA 55.199 55.199 55.475 -0.276
RESID 109 (D): CB 40.026 40.026 40.816 -0.790
RESID 109 (D): H 8.199 8.199 8.413 -0.214
RESID 110 (K): N 115.590 115.590 116.961 -1.371
RESID 110 (K): HA 4.552 4.552 4.578 -0.026
RESID 110 (K): C 174.674 174.674 175.951 -1.277
RESID 110 (K): CA 55.469 55.469 54.723 0.746
RESID 110 (K): CB 35.589 35.589 33.796 1.793
RESID 110 (K): H 7.081 7.081 7.097 -0.016
RESID 111 (W): N 122.248 122.248 124.580 -2.332
RESID 111 (W): HA 5.073 5.073 5.032 0.041
RESID 111 (W): C 175.920 175.920 176.612 -0.692
RESID 111 (W): CA 57.189 57.189 58.130 -0.941
RESID 111 (W): CB 30.869 30.869 29.997 0.872
RESID 111 (W): H 8.650 8.650 8.707 -0.057
RESID 112 (A): N 124.184 124.184 123.881 0.303
RESID 112 (A): HA 4.168 4.168 4.643 -0.475
RESID 112 (A): C 174.995 174.995 175.428 -0.433
RESID 112 (A): CA 52.315 52.315 51.514 0.801
RESID 112 (A): CB 16.882 16.882 21.994 -5.112
RESID 112 (A): H 8.790 8.790 8.888 -0.098
RESID 113 (W): N 118.725 118.725 120.135 -1.410
RESID 113 (W): HA 6.156 6.156 5.441 0.715
RESID 113 (W): C 177.471 177.471 177.053 0.418
RESID 113 (W): CA 54.615 54.615 55.248 -0.633
RESID 113 (W): CB 32.374 32.374 29.006 3.368
RESID 113 (W): H 8.969 8.969 8.290 0.679
RESID 114 (N): N 120.479 120.479 121.902 -1.423
RESID 114 (N): HA 5.490 5.490 5.198 0.292
RESID 114 (N): C 174.708 174.708 174.331 0.377
RESID 114 (N): CA 51.758 51.758 52.009 -0.251
RESID 114 (N): CB 42.018 42.018 42.294 -0.276
RESID 114 (N): H 9.518 9.518 9.238 0.280
RESID 115 (D): N 118.209 118.209 126.812 -8.603
RESID 115 (D): HA 5.871 5.871 4.929 0.942
RESID 115 (D): C 174.291 174.291 175.700 -1.409
RESID 115 (D): CA 52.187 52.187 55.493 -3.306
RESID 115 (D): CB 40.504 40.504 41.229 -0.725
RESID 115 (D): H 8.563 8.563 8.863 -0.299
RESID 116 (V): N 118.669 118.669 116.948 1.721
RESID 116 (V): HA 4.895 4.895 4.631 0.264
RESID 116 (V): C 172.334 172.334 173.900 -1.566
RESID 116 (V): CA 58.281 58.281 57.673 0.608
RESID 116 (V): CB 34.333 34.333 33.698 0.635
RESID 116 (V): H 9.369 9.369 8.301 1.068
RESID 117 (P): HA 4.934 4.934 4.726 0.208
RESID 117 (P): CA 63.076 63.076 63.352 -0.276
RESID 117 (P): CB 32.359 32.359 31.922 0.437
RESID 118 (C): HA 4.450 4.450 4.394 0.056
RESID 118 (C): C 175.583 175.583 176.154 -0.571
RESID 118 (C): CA 58.904 58.904 60.682 -1.778
RESID 118 (C): CB 43.841 43.841 27.485 16.356
RESID 119 (N): N 117.251 117.251 119.767 -2.516
RESID 119 (N): HA 4.913 4.913 4.766 0.147
RESID 119 (N): C 174.849 174.849 173.710 1.139
RESID 119 (N): CA 53.142 53.142 53.376 -0.234
RESID 119 (N): CB 37.076 37.076 38.252 -1.176
RESID 119 (N): H 8.411 8.411 8.985 -0.574
RESID 120 (F): N 123.415 123.415 124.173 -0.758
RESID 120 (F): HA 4.546 4.546 4.861 -0.315
RESID 120 (F): C 173.156 173.156 174.192 -1.036
RESID 120 (F): CA 58.360 58.360 56.434 1.926
RESID 120 (F): CB 40.449 40.449 42.856 -2.407
RESID 120 (F): H 8.097 8.097 8.115 -0.018
RESID 121 (E): N 119.143 119.143 127.225 -8.082
RESID 121 (E): HA 4.553 4.553 4.358 0.195
RESID 121 (E): C 174.732 174.732 174.958 -0.226
RESID 121 (E): CA 54.588 54.588 56.905 -2.317
RESID 121 (E): CB 30.420 30.420 28.290 2.130
RESID 121 (E): H 7.012 7.012 8.461 -1.449
RESID 122 (A): N 125.793 125.793 127.838 -2.045
RESID 122 (A): HA 4.471 4.471 4.671 -0.200
RESID 122 (A): C 177.616 177.616 175.801 1.815
RESID 122 (A): CA 51.243 51.243 50.628 0.615
RESID 122 (A): CB 20.602 20.602 22.527 -1.925
RESID 122 (A): H 8.441 8.441 8.840 -0.399
RESID 123 (S): N 115.420 115.420 114.369 1.051
RESID 123 (S): HA 4.522 4.522 5.042 -0.520
RESID 123 (S): C 172.514 172.514 174.757 -2.243
RESID 123 (S): CA 60.661 60.661 57.267 3.394
RESID 123 (S): CB 62.943 62.943 63.906 -0.963
RESID 123 (S): H 7.716 7.716 8.029 -0.313
RESID 124 (R): N 112.529 112.529 116.078 -3.549
RESID 124 (R): HA 5.490 5.490 5.102 0.388
RESID 124 (R): C 173.779 173.779 174.199 -0.420
RESID 124 (R): CA 55.939 55.939 55.590 0.349
RESID 124 (R): CB 31.925 31.925 33.815 -1.890
RESID 124 (R): H 8.840 8.840 8.430 0.410
RESID 125 (I): N 116.525 116.525 119.938 -3.413
RESID 125 (I): HA 4.718 4.718 4.848 -0.130
RESID 125 (I): C 175.656 175.656 174.885 0.771
RESID 125 (I): CA 60.836 60.836 59.568 1.268
RESID 125 (I): CB 41.558 41.558 41.356 0.202
RESID 125 (I): H 6.989 6.989 8.109 -1.120
RESID 126 (C): N 123.910 123.910 127.379 -3.469
RESID 126 (C): HA 5.570 5.570 5.443 0.127
RESID 126 (C): C 173.662 173.662 173.823 -0.161
RESID 126 (C): CA 51.840 51.840 57.601 -5.761
RESID 126 (C): CB 39.141 39.141 28.606 10.535
RESID 126 (C): H 8.288 8.288 9.148 -0.860
RESID 127 (K): N 124.170 124.170 125.788 -1.618
RESID 127 (K): HA 5.619 5.619 5.583 0.036
RESID 127 (K): C 174.637 174.637 175.217 -0.580
RESID 127 (K): CA 55.235 55.235 54.496 0.739
RESID 127 (K): CB 38.518 38.518 36.221 2.297
RESID 127 (K): H 9.681 9.681 9.480 0.201
RESID 128 (I): N 129.226 129.226 126.828 2.398
RESID 128 (I): HA 4.900 4.900 4.606 0.294
RESID 128 (I): C 172.463 172.463 173.835 -1.372
RESID 128 (I): CA 58.384 58.384 57.963 0.421
RESID 128 (I): CB 43.888 43.888 39.940 3.948
RESID 128 (I): H 9.205 9.205 9.082 0.123
RESID 129 (P): HA 4.991 4.991 4.654 0.337
RESID 129 (P): C 177.954 177.954 178.023 -0.069
RESID 129 (P): CA 62.624 62.624 62.463 0.161
RESID 129 (P): CB 32.501 32.501 32.181 0.320
RESID 130 (G): N 110.745 110.745 107.962 2.783
RESID 130 (G): C 175.022 175.022 174.350 0.672
RESID 130 (G): CA 46.256 46.256 45.272 0.984
RESID 130 (G): H 8.673 8.673 8.560 0.113
RESID 131 (T): N 112.246 112.246 115.279 -3.033
RESID 131 (T): HA 4.427 4.427 4.387 0.040
RESID 131 (T): C 175.259 175.259 175.922 -0.663
RESID 131 (T): CA 61.500 61.500 62.958 -1.458
RESID 131 (T): CB 69.998 69.998 69.650 0.348
RESID 131 (T): H 7.870 7.870 8.124 -0.254
RESID 132 (T): N 116.455 116.455 118.830 -2.375
RESID 132 (T): HA 4.281 4.281 4.005 0.276
RESID 132 (T): C 174.867 174.867 175.692 -0.825
RESID 132 (T): CA 62.453 62.453 65.317 -2.864
RESID 132 (T): CB 69.868 69.868 68.396 1.472
RESID 132 (T): H 8.120 8.120 7.671 0.449
RESID 133 (L): N 124.001 124.001 119.090 4.911
RESID 133 (L): HA 4.262 4.262 4.021 0.241
RESID 133 (L): C 177.365 177.365 177.975 -0.610
RESID 133 (L): CA 55.747 55.747 57.420 -1.673
RESID 133 (L): CB 42.322 42.322 41.477 0.845
RESID 133 (L): H 8.117 8.117 8.333 -0.216
RESID 134 (N): N 119.222 119.222 115.642 3.580
RESID 134 (N): HA 4.621 4.621 4.656 -0.035
RESID 134 (N): C 175.725 175.725 176.537 -0.812
RESID 134 (N): CA 53.625 53.625 55.102 -1.477
RESID 134 (N): CB 38.836 38.836 38.501 0.335
RESID 134 (N): H 8.325 8.325 7.552 0.773
RESID 135 (A): N 123.649 123.649 122.299 1.350
RESID 135 (A): HA 4.129 4.129 4.458 -0.329
RESID 135 (A): C 179.061 179.061 178.722 0.339
RESID 135 (A): CA 53.932 53.932 53.037 0.895
RESID 135 (A): CB 18.939 18.939 18.377 0.562
RESID 135 (A): H 8.205 8.205 7.626 0.579
RESID 136 (E): N 119.187 119.187 119.734 -0.547
RESID 136 (E): HA 4.205 4.205 4.068 0.137
RESID 136 (E): C 177.504 177.504 178.490 -0.986
RESID 136 (E): CA 57.879 57.879 59.584 -1.705
RESID 136 (E): CB 29.646 29.646 29.248 0.398
RESID 136 (E): H 8.349 8.349 8.099 0.250
RESID 137 (N): N 118.988 118.988 118.047 0.941
RESID 137 (N): HA 4.637 4.637 4.597 0.040
RESID 137 (N): C 176.785 176.785 177.507 -0.722
RESID 137 (N): CA 54.474 54.474 55.800 -1.326
RESID 137 (N): CB 38.709 38.709 38.435 0.274
RESID 137 (N): H 8.259 8.259 7.931 0.328
RESID 138 (L): N 121.438 121.438 120.689 0.749
RESID 138 (L): HA 4.135 4.135 4.036 0.099
RESID 138 (L): C 178.872 178.872 178.215 0.657
RESID 138 (L): CA 56.927 56.927 57.588 -0.661
RESID 138 (L): CB 42.001 42.001 42.093 -0.091
RESID 138 (L): H 8.084 8.084 7.758 0.326
RESID 139 (Y): N 120.558 120.558 119.906 0.652
RESID 139 (Y): HA 4.286 4.286 4.375 -0.089
RESID 139 (Y): C 177.587 177.587 177.228 0.359
RESID 139 (Y): CA 60.145 60.145 60.167 -0.022
RESID 139 (Y): CB 38.366 38.366 38.512 -0.146
RESID 139 (Y): H 8.130 8.130 8.587 -0.457
RESID 140 (F): N 120.508 120.508 120.102 0.406
RESID 140 (F): HA 4.355 4.355 4.173 0.182
RESID 140 (F): C 177.425 177.425 176.452 0.973
RESID 140 (F): CA 59.630 59.630 60.340 -0.710
RESID 140 (F): CB 39.252 39.252 39.340 -0.088
RESID 140 (F): H 8.275 8.275 8.046 0.229
RESID 141 (Q): N 119.274 119.274 117.671 1.603
RESID 141 (Q): HA 4.113 4.113 4.122 -0.009
RESID 141 (Q): C 176.976 176.976 176.400 0.576
RESID 141 (Q): CA 57.363 57.363 56.984 0.379
RESID 141 (Q): CB 29.028 29.028 29.659 -0.631
RESID 141 (Q): H 8.250 8.250 7.731 0.519
N HA C CA CB H
RESID 3 (C): -1.203 0.803 -0.998 -5.534 12.011 0.424
RESID 5 (I): ----- -0.029 -0.208 0.346 0.048 -----
RESID 6 (D): -2.728 -0.147 ----- ----- ----- 0.273
RESID 7 (W): 0.875 -0.001 -0.577 -0.271 -0.815 0.596
RESID 8 (R): -2.432 0.225 0.345 0.171 1.264 0.440
RESID 9 (A): -0.789 0.052 0.378 1.220 2.158 0.234
RESID 10 (F): -6.241 -0.580 -0.722 1.325 -0.461 -0.967
RESID 11 (Q): 1.722 -0.162 0.068 -0.693 -1.480 -0.020
RESID 12 (S): 1.307 -0.248 -0.132 0.506 -3.271 -0.205
RESID 13 (N): -3.333 0.374 0.357 -0.659 3.812 0.417
RESID 14 (C): 0.264 0.093 0.262 -3.921 14.576 -0.197
RESID 15 (Y): 1.467 0.163 2.132 1.881 2.745 0.440
RESID 16 (F): -0.098 0.205 0.262 -1.079 -2.289 -0.545
RESID 17 (P): ----- 0.308 0.398 -0.357 -0.338 -----
RESID 18 (L): 0.389 0.114 -0.366 1.712 2.456 -0.059
RESID 19 (T): -2.800 0.278 1.719 0.545 0.174 -0.311
RESID 20 (D): 0.699 -0.092 -0.411 -0.228 -1.706 0.914
RESID 21 (N): -1.900 -0.211 1.614 -0.097 0.707 -0.456
RESID 22 (K): -1.818 0.052 0.865 2.192 2.450 -0.123
RESID 23 (T): -5.116 0.682 2.360 0.676 2.143 -0.122
RESID 24 (W): 2.746 -0.491 1.360 2.088 1.389 -0.589
RESID 25 (A): -2.076 -0.362 2.270 1.213 0.178 1.595
RESID 26 (E): -1.812 0.087 0.483 -0.489 1.534 -0.808
RESID 27 (S): 5.391 -0.176 -1.751 0.718 -0.450 0.181
RESID 28 (E): 3.720 0.389 0.499 -0.465 -1.999 0.189
RESID 29 (R): 1.263 -0.036 0.705 0.327 -0.113 -0.022
RESID 30 (N): 1.503 -0.124 2.411 2.557 1.006 -0.029
RESID 31 (C): -0.546 -0.132 2.688 -3.222 7.063 0.530
RESID 32 (S): 5.452 0.596 2.732 0.595 0.646 0.510
RESID 33 (G): 1.182 ----- -0.203 -0.590 ----- -0.158
RESID 34 (M): -2.744 0.227 -0.948 -0.127 1.446 -0.521
RESID 35 (G): -1.219 ----- -0.012 0.567 ----- 0.038
RESID 36 (A): 2.876 0.035 -0.223 -1.403 2.784 0.348
RESID 37 (H): -2.856 0.154 0.920 -0.454 0.947 -0.503
RESID 38 (L): 1.640 0.016 0.934 0.871 1.675 1.159
RESID 39 (M): -5.806 -0.575 -0.821 2.082 1.694 -0.186
RESID 40 (T): 3.196 -0.937 -1.328 -0.656 3.061 -1.516
RESID 41 (I): ----- 0.010 -2.194 -2.927 1.286 -----
RESID 42 (S): -1.771 0.077 0.423 -0.077 0.110 -0.444
RESID 43 (T): -6.471 0.083 -0.360 -0.367 2.538 -0.164
RESID 44 (E): -2.822 -0.887 0.115 -1.095 -0.207 0.184
RESID 45 (A): -1.753 -0.143 0.959 -0.179 -0.129 0.479
RESID 46 (E): -0.018 0.330 -0.845 -0.091 1.269 0.246
RESID 47 (Q): 0.386 -0.161 -1.613 1.010 1.546 -0.673
RESID 48 (N): -2.442 -0.135 -0.028 -0.974 -1.051 0.515
RESID 49 (F): 0.618 -0.383 -0.095 -0.414 -1.047 -0.155
RESID 50 (I): -4.687 -0.283 0.617 -2.711 1.379 -0.999
RESID 51 (I): -0.142 -0.094 0.612 1.483 0.606 -0.082
RESID 52 (Q): -1.081 -0.136 -0.338 -0.165 0.202 -0.683
RESID 53 (F): -1.077 0.217 -0.818 -2.120 -0.449 -0.014
RESID 54 (L): -1.873 0.202 -0.857 -0.357 0.402 -0.611
RESID 55 (D): -0.044 0.288 0.874 -1.785 0.315 0.474
RESID 56 (R): -1.886 0.187 2.734 2.280 2.732 0.044
RESID 57 (R): 3.588 -0.001 1.967 1.198 -1.729 0.692
RESID 58 (L): -2.568 0.192 0.655 0.322 0.354 0.691
RESID 59 (S): 2.452 0.424 0.303 0.072 0.303 -0.016
RESID 60 (Y): -2.857 -0.484 0.257 -0.118 1.833 -0.465
RESID 61 (F): 0.817 0.735 0.023 0.245 2.042 0.480
RESID 62 (L): -8.089 0.391 1.962 -1.763 2.531 0.353
RESID 63 (G): -2.047 ----- -0.772 2.836 ----- 0.467
RESID 64 (L): 4.046 -0.235 ----- 1.047 -0.965 -1.088
RESID 65 (R): 1.244 1.158 0.625 0.966 1.138 -0.368
RESID 66 (D): 1.919 0.110 2.445 0.162 -3.485 0.482
RESID 67 (E): 0.199 -0.547 0.129 2.961 -1.152 0.198
RESID 68 (N): -9.715 0.402 0.726 -1.396 1.798 -1.045
RESID 69 (A): 1.201 -0.246 0.477 0.661 -0.470 -0.514
RESID 70 (K): -5.424 -0.172 0.664 0.470 -1.149 -0.649
RESID 71 (G): ----- ----- 1.131 0.085 ----- -----
RESID 72 (Q): 5.401 -0.161 -0.834 -0.744 -0.880 -0.095
RESID 73 (W): -2.741 -0.706 -0.253 0.411 -1.397 -1.970
RESID 74 (R): 0.535 -0.086 2.121 -1.266 0.101 0.272
RESID 75 (W): 1.636 -0.088 2.431 -1.792 1.001 -0.319
RESID 76 (V): ----- 0.335 -1.453 -1.658 0.376 -----
RESID 77 (D): 2.784 -0.499 0.240 -0.410 0.778 -0.126
RESID 78 (Q): -13.185 0.152 0.917 -0.336 -1.415 -0.103
RESID 79 (T): 1.390 -0.034 -0.137 -1.014 1.100 -0.022
RESID 80 (P): ----- -0.203 0.230 1.141 -0.432 -----
RESID 81 (F): 3.326 0.512 0.120 -1.332 0.249 0.506
RESID 82 (N): 2.178 0.116 0.409 -0.583 0.482 0.651
RESID 83 (P): ----- -0.208 0.338 -0.617 0.360 -----
RESID 84 (R): -1.942 0.051 0.664 0.638 -0.548 -0.638
RESID 85 (R): 2.974 -0.103 -0.959 -1.002 0.796 -0.090
RESID 86 (V): -9.742 0.337 ----- -2.737 -0.811 -0.589
RESID 87 (F): ----- -0.128 -0.965 -1.722 -2.401 -----
RESID 88 (W): 3.285 0.416 2.503 -0.427 2.877 -0.146
RESID 89 (H): 3.020 -0.275 -0.618 -0.497 0.507 0.447
RESID 90 (K): 3.099 -0.207 2.523 0.978 -0.425 -0.057
RESID 91 (N): -2.450 -0.447 -0.255 2.374 -2.839 0.507
RESID 92 (E): -5.130 -0.170 -1.557 -2.105 1.390 -0.898
RESID 95 (N): ----- 0.023 0.391 -0.401 -0.249 -----
RESID 96 (S): -2.697 -0.231 1.178 0.562 2.378 0.259
RESID 97 (Q): 0.376 -0.218 -0.672 1.088 -0.445 0.757
RESID 98 (G): -4.164 ----- -0.840 -0.641 ----- -0.688
RESID 99 (E): -4.774 -0.220 1.984 0.814 -1.241 0.172
RESID 100 (N): ----- 0.031 ----- 1.524 2.681 -----
RESID 101 (C): -1.116 0.899 ----- 1.306 15.302 0.661
RESID 102 (V): ----- 0.318 0.175 0.921 2.850 -----
RESID 103 (V): -4.259 0.574 0.779 -1.355 0.290 -0.133
RESID 104 (L): -1.268 -0.038 0.751 0.367 2.940 0.343
RESID 105 (V): -4.639 0.314 0.078 1.956 0.819 0.324
RESID 106 (Y): 7.225 0.620 1.449 -0.893 0.904 1.637
RESID 107 (N): -0.941 -0.154 -0.507 -0.467 0.043 0.556
RESID 108 (Q): -2.575 -0.273 0.678 0.569 -1.685 -0.376
RESID 109 (D): -4.816 0.421 -0.427 -0.276 -0.790 -0.214
RESID 110 (K): -1.371 -0.026 -1.277 0.746 1.793 -0.016
RESID 111 (W): -2.332 0.041 -0.692 -0.941 0.872 -0.057
RESID 112 (A): 0.303 -0.475 -0.433 0.801 -5.112 -0.098
RESID 113 (W): -1.410 0.715 0.418 -0.633 3.368 0.679
RESID 114 (N): -1.423 0.292 0.377 -0.251 -0.276 0.280
RESID 115 (D): -8.603 0.942 -1.409 -3.306 -0.725 -0.299
RESID 116 (V): 1.721 0.264 -1.566 0.608 0.635 1.068
RESID 117 (P): ----- 0.208 ----- -0.276 0.437 -----
RESID 118 (C): ----- 0.056 -0.571 -1.778 16.356 -----
RESID 119 (N): -2.516 0.147 1.139 -0.234 -1.176 -0.574
RESID 120 (F): -0.758 -0.315 -1.036 1.926 -2.407 -0.018
RESID 121 (E): -8.082 0.195 -0.226 -2.317 2.130 -1.449
RESID 122 (A): -2.045 -0.200 1.815 0.615 -1.925 -0.399
RESID 123 (S): 1.051 -0.520 -2.243 3.394 -0.963 -0.313
RESID 124 (R): -3.549 0.388 -0.420 0.349 -1.890 0.410
RESID 125 (I): -3.413 -0.130 0.771 1.268 0.202 -1.120
RESID 126 (C): -3.469 0.127 -0.161 -5.761 10.535 -0.860
RESID 127 (K): -1.618 0.036 -0.580 0.739 2.297 0.201
RESID 128 (I): 2.398 0.294 -1.372 0.421 3.948 0.123
RESID 129 (P): ----- 0.337 -0.069 0.161 0.320 -----
RESID 130 (G): 2.783 ----- 0.672 0.984 ----- 0.113
RESID 131 (T): -3.033 0.040 -0.663 -1.458 0.348 -0.254
RESID 132 (T): -2.375 0.276 -0.825 -2.864 1.472 0.449
RESID 133 (L): 4.911 0.241 -0.610 -1.673 0.845 -0.216
RESID 134 (N): 3.580 -0.035 -0.812 -1.477 0.335 0.773
RESID 135 (A): 1.350 -0.329 0.339 0.895 0.562 0.579
RESID 136 (E): -0.547 0.137 -0.986 -1.705 0.398 0.250
RESID 137 (N): 0.941 0.040 -0.722 -1.326 0.274 0.328
RESID 138 (L): 0.749 0.099 0.657 -0.661 -0.091 0.326
RESID 139 (Y): 0.652 -0.089 0.359 -0.022 -0.146 -0.457
RESID 140 (F): 0.406 0.182 0.973 -0.710 -0.088 0.229
RESID 141 (Q): 1.603 -0.009 0.576 0.379 -0.631 0.519
DATA CS_STAT_INFO N RMS: 3.486 ppm Count: 122 Average Difference: 0.848 +/- 3.396 ppm
DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 143 Average Difference: -0.040 +/- 0.350 ppm
DATA CS_STAT_INFO C RMS: 1.134 ppm Count: 131 Average Difference: -0.203 +/- 1.120 ppm
DATA CS_STAT_INFO CA RMS: 1.499 ppm Count: 136 Average Difference: 0.154 +/- 1.497 ppm
DATA CS_STAT_INFO CB RMS: 3.215 ppm Count: 130 Average Difference: -0.930 +/- 3.090 ppm
DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 122 Average Difference: 0.007 +/- 0.584 ppm
############################################################################
For conformer 11:
Atom Original Corrected SPARTA Difference
RESID 2 (V): HA 3.787 3.787 4.294 -0.507
RESID 2 (V): C 172.250 172.250 173.531 -1.281
RESID 2 (V): CA 61.294 61.294 62.310 -1.016
RESID 2 (V): CB 33.708 33.708 33.915 -0.207
RESID 3 (C): N 121.988 121.988 124.867 -2.879
RESID 3 (C): HA 5.205 5.205 4.718 0.487
RESID 3 (C): C 171.993 171.993 172.415 -0.422
RESID 3 (C): CA 52.044 52.044 57.034 -4.990
RESID 3 (C): CB 39.461 39.461 29.846 9.614
RESID 3 (C): H 8.628 8.628 8.566 0.062
RESID 5 (I): HA 3.823 3.823 3.841 -0.018
RESID 5 (I): C 176.622 176.622 177.478 -0.856
RESID 5 (I): CA 63.300 63.300 63.516 -0.216
RESID 5 (I): CB 38.044 38.044 38.089 -0.045
RESID 6 (D): N 117.894 117.894 119.619 -1.725
RESID 6 (D): HA 4.344 4.344 4.553 -0.209
RESID 6 (D): H 8.606 8.606 8.483 0.122
RESID 7 (W): N 120.564 120.564 120.512 0.052
RESID 7 (W): HA 4.690 4.690 4.561 0.129
RESID 7 (W): C 176.415 176.415 177.028 -0.613
RESID 7 (W): CA 58.038 58.038 57.400 0.638
RESID 7 (W): CB 28.771 28.771 29.522 -0.751
RESID 7 (W): H 8.208 8.208 7.783 0.425
RESID 8 (R): N 119.872 119.872 122.911 -3.039
RESID 8 (R): HA 4.686 4.686 4.463 0.223
RESID 8 (R): C 176.146 176.146 175.355 0.791
RESID 8 (R): CA 53.941 53.941 54.488 -0.547
RESID 8 (R): CB 31.563 31.563 31.000 0.563
RESID 8 (R): H 9.456 9.456 9.327 0.129
RESID 9 (A): N 127.265 127.265 129.875 -2.610
RESID 9 (A): HA 5.391 5.391 4.932 0.459
RESID 9 (A): C 176.927 176.927 176.300 0.627
RESID 9 (A): CA 52.010 52.010 51.251 0.759
RESID 9 (A): CB 22.663 22.663 20.142 2.521
RESID 9 (A): H 8.819 8.819 8.474 0.345
RESID 10 (F): N 120.450 120.450 126.673 -6.223
RESID 10 (F): HA 4.194 4.194 4.767 -0.573
RESID 10 (F): C 174.606 174.606 175.011 -0.405
RESID 10 (F): CA 58.526 58.526 57.952 0.575
RESID 10 (F): CB 40.861 40.861 41.577 -0.716
RESID 10 (F): H 8.202 8.202 9.198 -0.996
RESID 11 (Q): N 126.391 126.391 124.852 1.539
RESID 11 (Q): HA 3.461 3.461 3.690 -0.229
RESID 11 (Q): C 175.859 175.859 175.654 0.205
RESID 11 (Q): CA 57.252 57.252 58.005 -0.753
RESID 11 (Q): CB 25.962 25.962 27.027 -1.065
RESID 11 (Q): H 8.872 8.872 8.747 0.125
RESID 12 (S): N 113.087 113.087 114.203 -1.116
RESID 12 (S): HA 4.252 4.252 4.673 -0.421
RESID 12 (S): C 173.339 173.339 172.733 0.606
RESID 12 (S): CA 59.795 59.795 57.650 2.146
RESID 12 (S): CB 62.943 62.943 65.400 -2.457
RESID 12 (S): H 8.189 8.189 8.160 0.029
RESID 13 (N): N 118.336 118.336 119.721 -1.385
RESID 13 (N): HA 5.256 5.256 5.157 0.099
RESID 13 (N): C 174.330 174.330 172.869 1.461
RESID 13 (N): CA 52.342 52.342 52.547 -0.205
RESID 13 (N): CB 43.458 43.458 42.905 0.553
RESID 13 (N): H 8.242 8.242 8.022 0.220
RESID 14 (C): N 118.315 118.315 118.058 0.257
RESID 14 (C): HA 5.861 5.861 5.483 0.378
RESID 14 (C): C 174.314 174.314 173.269 1.045
RESID 14 (C): CA 53.685 53.685 57.928 -4.243
RESID 14 (C): CB 44.019 44.019 29.646 14.373
RESID 14 (C): H 8.592 8.592 9.028 -0.436
RESID 15 (Y): N 121.588 121.588 120.978 0.610
RESID 15 (Y): HA 5.777 5.777 5.524 0.253
RESID 15 (Y): C 176.333 176.333 174.315 2.018
RESID 15 (Y): CA 57.616 57.616 55.386 2.230
RESID 15 (Y): CB 44.583 44.583 41.258 3.325
RESID 15 (Y): H 9.947 9.947 9.542 0.405
RESID 16 (F): N 121.989 121.989 122.501 -0.512
RESID 16 (F): HA 4.911 4.911 4.705 0.206
RESID 16 (F): C 172.937 172.937 172.889 0.048
RESID 16 (F): CA 53.398 53.398 53.327 0.071
RESID 16 (F): CB 40.070 40.070 41.869 -1.799
RESID 16 (F): H 8.717 8.717 9.220 -0.503
RESID 17 (P): HA 5.116 5.116 4.702 0.414
RESID 17 (P): C 175.445 175.445 175.043 0.402
RESID 17 (P): CA 61.488 61.488 61.752 -0.264
RESID 17 (P): CB 31.991 31.991 32.143 -0.152
RESID 18 (L): N 126.062 126.062 126.318 -0.256
RESID 18 (L): HA 4.681 4.681 4.455 0.226
RESID 18 (L): C 177.391 177.391 177.981 -0.590
RESID 18 (L): CA 55.360 55.360 53.160 2.200
RESID 18 (L): CB 45.482 45.482 42.900 2.582
RESID 18 (L): H 9.054 9.054 9.068 -0.014
RESID 19 (T): N 109.256 109.256 113.340 -4.084
RESID 19 (T): HA 4.612 4.612 4.208 0.404
RESID 19 (T): C 175.613 175.613 174.655 0.958
RESID 19 (T): CA 62.236 62.236 62.426 -0.190
RESID 19 (T): CB 69.530 69.530 69.118 0.412
RESID 19 (T): H 8.303 8.303 8.672 -0.369
RESID 20 (D): N 121.645 121.645 123.187 -1.542
RESID 20 (D): HA 4.457 4.457 4.468 -0.011
RESID 20 (D): C 174.684 174.684 175.182 -0.498
RESID 20 (D): CA 53.118 53.118 54.103 -0.985
RESID 20 (D): CB 40.069 40.069 41.502 -1.433
RESID 20 (D): H 8.834 8.834 7.913 0.921
RESID 21 (N): N 118.648 118.648 123.744 -5.096
RESID 21 (N): HA 4.646 4.646 5.109 -0.463
RESID 21 (N): C 176.542 176.542 174.798 1.744
RESID 21 (N): CA 53.452 53.452 53.971 -0.519
RESID 21 (N): CB 39.453 39.453 39.105 0.348
RESID 21 (N): H 8.113 8.113 8.647 -0.534
RESID 22 (K): N 122.470 122.470 124.080 -1.610
RESID 22 (K): HA 4.856 4.856 4.787 0.069
RESID 22 (K): C 176.711 176.711 176.152 0.559
RESID 22 (K): CA 55.665 55.665 53.980 1.685
RESID 22 (K): CB 39.539 39.539 37.062 2.477
RESID 22 (K): H 8.794 8.794 8.964 -0.170
RESID 23 (T): N 109.009 109.009 114.200 -5.191
RESID 23 (T): HA 5.647 5.647 4.588 1.059
RESID 23 (T): C 178.411 178.411 175.448 2.963
RESID 23 (T): CA 61.773 61.773 60.935 0.838
RESID 23 (T): CB 71.820 71.820 69.793 2.026
RESID 23 (T): H 8.250 8.250 9.341 -1.091
RESID 24 (W): N 126.345 126.345 123.226 3.119
RESID 24 (W): HA 3.030 3.030 3.493 -0.463
RESID 24 (W): C 178.204 178.204 176.994 1.210
RESID 24 (W): CA 64.581 64.581 62.789 1.792
RESID 24 (W): CB 30.654 30.654 29.315 1.339
RESID 24 (W): H 8.279 8.279 8.118 0.161
RESID 25 (A): N 119.965 119.965 119.595 0.370
RESID 25 (A): HA 3.948 3.948 3.906 0.042
RESID 25 (A): C 182.089 182.089 179.622 2.467
RESID 25 (A): CA 55.890 55.890 54.886 1.004
RESID 25 (A): CB 18.255 18.255 18.162 0.093
RESID 25 (A): H 9.634 9.634 8.367 1.267
RESID 26 (E): N 116.492 116.492 118.357 -1.865
RESID 26 (E): HA 4.063 4.063 3.887 0.176
RESID 26 (E): C 179.756 179.756 178.833 0.923
RESID 26 (E): CA 58.295 58.295 59.179 -0.884
RESID 26 (E): CB 30.483 30.483 29.300 1.183
RESID 26 (E): H 7.392 7.392 7.641 -0.249
RESID 27 (S): N 121.197 121.197 115.266 5.931
RESID 27 (S): HA 3.855 3.855 4.029 -0.174
RESID 27 (S): C 174.299 174.299 176.266 -1.967
RESID 27 (S): CA 63.344 63.344 61.953 1.391
RESID 27 (S): CB 62.329 62.329 62.882 -0.553
RESID 27 (S): H 8.596 8.596 8.065 0.531
RESID 28 (E): N 124.173 124.173 120.578 3.595
RESID 28 (E): HA 4.268 4.268 4.059 0.209
RESID 28 (E): C 178.856 178.856 178.628 0.228
RESID 28 (E): CA 58.199 58.199 57.499 0.700
RESID 28 (E): CB 26.900 26.900 28.923 -2.023
RESID 28 (E): H 8.133 8.133 7.341 0.792
RESID 29 (R): N 120.498 120.498 118.250 2.248
RESID 29 (R): HA 4.043 4.043 4.047 -0.004
RESID 29 (R): C 179.339 179.339 177.878 1.461
RESID 29 (R): CA 59.691 59.691 59.158 0.533
RESID 29 (R): CB 30.235 30.235 30.274 -0.039
RESID 29 (R): H 7.962 7.962 7.566 0.396
RESID 30 (N): N 119.000 119.000 116.340 2.660
RESID 30 (N): HA 4.447 4.447 4.690 -0.243
RESID 30 (N): C 178.153 178.153 175.663 2.490
RESID 30 (N): CA 57.650 57.650 55.032 2.619
RESID 30 (N): CB 40.436 40.436 39.972 0.464
RESID 30 (N): H 7.960 7.960 7.939 0.021
RESID 31 (C): N 116.301 116.301 116.880 -0.579
RESID 31 (C): HA 4.481 4.481 4.712 -0.231
RESID 31 (C): C 178.072 178.072 176.265 1.807
RESID 31 (C): CA 56.410 56.410 59.820 -3.410
RESID 31 (C): CB 34.709 34.709 28.924 5.785
RESID 31 (C): H 8.477 8.477 7.760 0.717
RESID 32 (S): N 119.834 119.834 115.277 4.557
RESID 32 (S): HA 4.700 4.700 4.223 0.477
RESID 32 (S): C 179.062 179.062 176.315 2.747
RESID 32 (S): CA 61.663 61.663 61.455 0.208
RESID 32 (S): CB 62.655 62.655 61.835 0.820
RESID 32 (S): H 9.206 9.206 9.328 -0.122
RESID 33 (G): N 111.632 111.632 110.137 1.495
RESID 33 (G): C 174.861 174.861 174.972 -0.111
RESID 33 (G): CA 46.667 46.667 47.218 -0.551
RESID 33 (G): H 8.053 8.053 8.385 -0.332
RESID 34 (M): N 116.998 116.998 119.205 -2.207
RESID 34 (M): HA 4.596 4.596 4.633 -0.037
RESID 34 (M): C 175.356 175.356 176.104 -0.748
RESID 34 (M): CA 54.887 54.887 54.810 0.077
RESID 34 (M): CB 33.959 33.959 32.739 1.220
RESID 34 (M): H 7.441 7.441 8.017 -0.576
RESID 35 (G): N 106.474 106.474 107.430 -0.956
RESID 35 (G): C 173.112 173.112 173.199 -0.087
RESID 35 (G): CA 45.401 45.401 45.577 -0.176
RESID 35 (G): H 7.807 7.807 7.679 0.128
RESID 36 (A): N 121.833 121.833 122.728 -0.895
RESID 36 (A): HA 4.702 4.702 4.629 0.073
RESID 36 (A): C 174.285 174.285 175.782 -1.497
RESID 36 (A): CA 49.721 49.721 51.133 -1.412
RESID 36 (A): CB 24.662 24.662 21.160 3.502
RESID 36 (A): H 7.693 7.693 7.747 -0.054
RESID 37 (H): N 111.683 111.683 121.625 -9.942
RESID 37 (H): HA 5.131 5.131 5.278 -0.147
RESID 37 (H): C 175.351 175.351 175.173 0.178
RESID 37 (H): CA 54.573 54.573 54.218 0.355
RESID 37 (H): CB 34.971 34.971 33.692 1.279
RESID 37 (H): H 8.078 8.078 9.095 -1.017
RESID 38 (L): N 123.260 123.260 125.005 -1.745
RESID 38 (L): HA 4.773 4.773 4.191 0.582
RESID 38 (L): C 179.180 179.180 177.148 2.032
RESID 38 (L): CA 56.366 56.366 56.190 0.176
RESID 38 (L): CB 43.656 43.656 42.034 1.622
RESID 38 (L): H 9.964 9.964 8.906 1.058
RESID 39 (M): N 119.511 119.511 126.864 -7.353
RESID 39 (M): HA 3.855 3.855 4.407 -0.552
RESID 39 (M): C 174.874 174.874 175.361 -0.487
RESID 39 (M): CA 58.789 58.789 56.769 2.020
RESID 39 (M): CB 34.405 34.405 32.897 1.508
RESID 39 (M): H 8.409 8.409 8.455 -0.046
RESID 40 (T): N 123.771 123.771 120.138 3.633
RESID 40 (T): HA 4.013 4.013 4.403 -0.390
RESID 40 (T): C 172.936 172.936 173.372 -0.436
RESID 40 (T): CA 59.869 59.869 59.966 -0.097
RESID 40 (T): CB 70.587 70.587 67.997 2.590
RESID 40 (T): H 6.822 6.822 8.555 -1.733
RESID 41 (I): HA 4.249 4.249 4.187 0.062
RESID 41 (I): C 174.349 174.349 175.629 -1.280
RESID 41 (I): CA 59.757 59.757 62.582 -2.825
RESID 41 (I): CB 38.571 38.571 37.032 1.539
RESID 42 (S): N 122.113 122.113 121.471 0.642
RESID 42 (S): HA 4.647 4.647 4.541 0.106
RESID 42 (S): C 174.502 174.502 174.573 -0.071
RESID 42 (S): CA 59.768 59.768 59.524 0.244
RESID 42 (S): CB 64.720 64.720 64.780 -0.060
RESID 42 (S): H 9.230 9.230 9.654 -0.424
RESID 43 (T): N 108.516 108.516 114.811 -6.295
RESID 43 (T): HA 4.807 4.807 4.698 0.109
RESID 43 (T): C 173.812 173.812 173.859 -0.047
RESID 43 (T): CA 59.249 59.249 59.459 -0.209
RESID 43 (T): CB 73.128 73.128 71.195 1.933
RESID 43 (T): H 7.559 7.559 7.790 -0.231
RESID 44 (E): N 123.057 123.057 126.715 -3.658
RESID 44 (E): HA 3.449 3.449 3.991 -0.542
RESID 44 (E): C 178.262 178.262 177.731 0.531
RESID 44 (E): CA 59.329 59.329 59.734 -0.405
RESID 44 (E): CB 29.442 29.442 29.039 0.403
RESID 44 (E): H 9.377 9.377 9.120 0.257
RESID 45 (A): N 119.910 119.910 123.057 -3.147
RESID 45 (A): HA 4.050 4.050 4.152 -0.102
RESID 45 (A): C 180.096 180.096 179.466 0.630
RESID 45 (A): CA 55.180 55.180 55.271 -0.091
RESID 45 (A): CB 18.267 18.267 18.132 0.135
RESID 45 (A): H 8.328 8.328 7.906 0.422
RESID 46 (E): N 118.861 118.861 118.895 -0.034
RESID 46 (E): HA 3.612 3.612 3.458 0.154
RESID 46 (E): C 177.452 177.452 178.459 -1.007
RESID 46 (E): CA 59.284 59.284 59.698 -0.414
RESID 46 (E): CB 30.513 30.513 29.137 1.376
RESID 46 (E): H 7.852 7.852 8.461 -0.609
RESID 47 (Q): N 119.473 119.473 118.883 0.590
RESID 47 (Q): HA 3.687 3.687 3.763 -0.076
RESID 47 (Q): C 176.429 176.429 178.065 -1.636
RESID 47 (Q): CA 59.908 59.908 58.940 0.968
RESID 47 (Q): CB 29.976 29.976 28.398 1.579
RESID 47 (Q): H 7.054 7.054 7.669 -0.615
RESID 48 (N): N 115.182 115.182 117.080 -1.898
RESID 48 (N): HA 4.213 4.213 4.255 -0.042
RESID 48 (N): C 176.986 176.986 176.817 0.169
RESID 48 (N): CA 55.029 55.029 55.722 -0.693
RESID 48 (N): CB 37.558 37.558 38.207 -0.649
RESID 48 (N): H 8.416 8.416 8.496 -0.080
RESID 49 (F): N 118.413 118.413 116.070 2.343
RESID 49 (F): HA 3.979 3.979 4.337 -0.358
RESID 49 (F): C 177.254 177.254 177.786 -0.532
RESID 49 (F): CA 60.162 60.162 60.662 -0.500
RESID 49 (F): CB 38.083 38.083 39.658 -1.575
RESID 49 (F): H 7.473 7.473 7.898 -0.425
RESID 50 (I): N 117.601 117.601 122.302 -4.701
RESID 50 (I): HA 3.541 3.541 3.909 -0.368
RESID 50 (I): C 176.891 176.891 176.831 0.060
RESID 50 (I): CA 59.652 59.652 62.858 -3.206
RESID 50 (I): CB 39.209 39.209 37.979 1.230
RESID 50 (I): H 7.020 7.020 7.784 -0.764
RESID 51 (I): N 114.824 114.824 115.338 -0.514
RESID 51 (I): HA 2.893 2.893 3.032 -0.139
RESID 51 (I): C 177.092 177.092 176.548 0.544
RESID 51 (I): CA 64.204 64.204 62.668 1.536
RESID 51 (I): CB 36.920 36.920 36.245 0.675
RESID 51 (I): H 7.216 7.216 7.593 -0.377
RESID 52 (Q): N 116.767 116.767 117.961 -1.194
RESID 52 (Q): HA 3.770 3.770 3.993 -0.223
RESID 52 (Q): C 176.442 176.442 176.761 -0.319
RESID 52 (Q): CA 57.270 57.270 57.431 -0.161
RESID 52 (Q): CB 29.020 29.020 29.037 -0.017
RESID 52 (Q): H 6.416 6.416 7.317 -0.901
RESID 53 (F): N 115.400 115.400 116.617 -1.217
RESID 53 (F): HA 4.577 4.577 4.423 0.154
RESID 53 (F): C 174.993 174.993 175.957 -0.964
RESID 53 (F): CA 56.895 56.895 59.015 -2.120
RESID 53 (F): CB 39.533 39.533 40.195 -0.662
RESID 53 (F): H 7.216 7.216 7.414 -0.198
RESID 54 (L): N 118.096 118.096 119.926 -1.830
RESID 54 (L): HA 4.091 4.091 3.920 0.171
RESID 54 (L): C 175.467 175.467 176.355 -0.888
RESID 54 (L): CA 53.571 53.571 54.259 -0.688
RESID 54 (L): CB 41.707 41.707 41.587 0.120
RESID 54 (L): H 6.668 6.668 7.356 -0.688
RESID 55 (D): N 123.723 123.723 122.816 0.907
RESID 55 (D): HA 4.815 4.815 4.652 0.163
RESID 55 (D): C 177.896 177.896 176.793 1.103
RESID 55 (D): CA 53.098 53.098 54.446 -1.348
RESID 55 (D): CB 42.662 42.662 41.901 0.761
RESID 55 (D): H 8.687 8.687 8.483 0.204
RESID 56 (R): N 124.370 124.370 126.994 -2.624
RESID 56 (R): HA 4.310 4.310 4.383 -0.073
RESID 56 (R): C 178.201 178.201 175.764 2.437
RESID 56 (R): CA 58.958 58.958 57.066 1.892
RESID 56 (R): CB 30.578 30.578 28.066 2.512
RESID 56 (R): H 8.758 8.758 8.890 -0.132
RESID 57 (R): N 120.411 120.411 118.555 1.856
RESID 57 (R): HA 4.294 4.294 4.381 -0.087
RESID 57 (R): C 177.064 177.064 174.910 2.154
RESID 57 (R): CA 57.532 57.532 56.357 1.175
RESID 57 (R): CB 30.692 30.692 32.527 -1.835
RESID 57 (R): H 9.150 9.150 8.634 0.516
RESID 58 (L): N 119.445 119.445 122.888 -3.443
RESID 58 (L): HA 4.704 4.704 4.548 0.156
RESID 58 (L): C 176.450 176.450 176.230 0.220
RESID 58 (L): CA 54.279 54.279 53.487 0.792
RESID 58 (L): CB 43.258 43.258 42.480 0.778
RESID 58 (L): H 8.328 8.328 7.728 0.600
RESID 59 (S): N 116.536 116.536 115.516 1.020
RESID 59 (S): HA 5.505 5.505 5.117 0.388
RESID 59 (S): C 173.263 173.263 173.605 -0.342
RESID 59 (S): CA 57.199 57.199 56.874 0.325
RESID 59 (S): CB 65.064 65.064 64.231 0.833
RESID 59 (S): H 8.470 8.470 8.312 0.158
RESID 60 (Y): N 120.274 120.274 123.893 -3.619
RESID 60 (Y): HA 4.277 4.277 4.781 -0.504
RESID 60 (Y): C 175.560 175.560 175.605 -0.045
RESID 60 (Y): CA 56.472 56.472 56.882 -0.410
RESID 60 (Y): CB 41.507 41.507 39.670 1.837
RESID 60 (Y): H 8.897 8.897 9.075 -0.178
RESID 61 (F): N 123.635 123.635 122.210 1.425
RESID 61 (F): HA 5.288 5.288 4.613 0.675
RESID 61 (F): C 175.433 175.433 175.588 -0.155
RESID 61 (F): CA 61.075 61.075 60.825 0.250
RESID 61 (F): CB 40.869 40.869 39.385 1.484
RESID 61 (F): H 9.521 9.521 9.128 0.393
RESID 62 (L): N 114.382 114.382 120.655 -6.273
RESID 62 (L): HA 5.073 5.073 4.794 0.279
RESID 62 (L): C 179.521 179.521 178.006 1.515
RESID 62 (L): CA 51.783 51.783 53.223 -1.440
RESID 62 (L): CB 46.276 46.276 44.342 1.934
RESID 62 (L): H 8.394 8.394 8.110 0.284
RESID 63 (G): N 106.675 106.675 108.177 -1.502
RESID 63 (G): C 172.404 172.404 174.513 -2.109
RESID 63 (G): CA 48.393 48.393 46.274 2.119
RESID 63 (G): H 9.253 9.253 8.886 0.367
RESID 64 (L): N 124.754 124.754 122.638 2.116
RESID 64 (L): HA 4.584 4.584 4.021 0.563
RESID 64 (L): CA 54.302 54.302 54.763 -0.461
RESID 64 (L): CB 43.272 43.272 41.480 1.792
RESID 64 (L): H 6.840 6.840 7.698 -0.858
RESID 65 (R): N 124.476 124.476 127.029 -2.553
RESID 65 (R): HA 5.160 5.160 4.405 0.755
RESID 65 (R): C 174.245 174.245 173.869 0.376
RESID 65 (R): CA 54.904 54.904 54.616 0.288
RESID 65 (R): CB 34.531 34.531 33.871 0.660
RESID 65 (R): H 8.218 8.218 9.277 -1.059
RESID 66 (D): N 126.754 126.754 124.740 2.014
RESID 66 (D): HA 4.429 4.429 4.656 -0.227
RESID 66 (D): C 176.516 176.516 174.790 1.726
RESID 66 (D): CA 51.854 51.854 52.766 -0.912
RESID 66 (D): CB 39.768 39.768 43.310 -3.542
RESID 66 (D): H 8.756 8.756 7.882 0.874
RESID 67 (E): N 123.390 123.390 121.502 1.888
RESID 67 (E): HA 3.776 3.776 4.250 -0.474
RESID 67 (E): C 175.648 175.648 175.326 0.322
RESID 67 (E): CA 58.848 58.848 55.608 3.240
RESID 67 (E): CB 30.316 30.316 29.116 1.200
RESID 67 (E): H 8.488 8.488 8.461 0.027
RESID 68 (N): N 114.882 114.882 117.738 -2.856
RESID 68 (N): HA 4.664 4.664 4.651 0.013
RESID 68 (N): C 174.482 174.482 173.705 0.777
RESID 68 (N): CA 52.914 52.914 53.535 -0.621
RESID 68 (N): CB 39.412 39.412 39.994 -0.582
RESID 68 (N): H 8.336 8.336 8.102 0.234
RESID 69 (A): N 118.915 118.915 120.705 -1.790
RESID 69 (A): HA 3.874 3.874 3.836 0.038
RESID 69 (A): C 177.082 177.082 177.208 -0.126
RESID 69 (A): CA 53.632 53.632 53.183 0.449
RESID 69 (A): CB 17.171 17.171 16.253 0.918
RESID 69 (A): H 7.444 7.444 7.938 -0.494
RESID 70 (K): N 117.439 117.439 118.909 -1.470
RESID 70 (K): HA 4.318 4.318 4.026 0.292
RESID 70 (K): C 177.726 177.726 178.046 -0.320
RESID 70 (K): CA 55.423 55.423 56.603 -1.180
RESID 70 (K): CB 32.736 32.736 32.719 0.017
RESID 70 (K): H 7.925 7.925 8.598 -0.673
RESID 71 (G): C 175.127 175.127 173.995 1.132
RESID 71 (G): CA 45.674 45.674 44.888 0.786
RESID 72 (Q): N 124.084 124.084 119.831 4.253
RESID 72 (Q): HA 4.391 4.391 4.483 -0.092
RESID 72 (Q): C 174.283 174.283 175.028 -0.745
RESID 72 (Q): CA 53.157 53.157 53.185 -0.028
RESID 72 (Q): CB 27.633 27.633 29.064 -1.431
RESID 72 (Q): H 7.749 7.749 7.527 0.222
RESID 73 (W): N 121.803 121.803 126.220 -4.417
RESID 73 (W): HA 3.905 3.905 4.740 -0.835
RESID 73 (W): C 175.776 175.776 176.336 -0.560
RESID 73 (W): CA 56.821 56.821 58.095 -1.274
RESID 73 (W): CB 28.876 28.876 29.944 -1.068
RESID 73 (W): H 6.599 6.599 8.704 -2.105
RESID 74 (R): N 119.549 119.549 120.071 -0.522
RESID 74 (R): HA 4.706 4.706 4.768 -0.062
RESID 74 (R): C 176.980 176.980 175.695 1.285
RESID 74 (R): CA 54.333 54.333 54.947 -0.614
RESID 74 (R): CB 34.623 34.623 34.307 0.316
RESID 74 (R): H 8.443 8.443 9.073 -0.630
RESID 75 (W): N 125.690 125.690 123.429 2.261
RESID 75 (W): HA 5.427 5.427 4.911 0.516
RESID 75 (W): C 180.474 180.474 177.390 3.084
RESID 75 (W): CA 55.766 55.766 58.405 -2.639
RESID 75 (W): CB 31.030 31.030 30.137 0.893
RESID 75 (W): H 9.052 9.052 9.296 -0.244
RESID 76 (V): HA 4.278 4.278 4.195 0.083
RESID 76 (V): C 175.431 175.431 176.647 -1.216
RESID 76 (V): CA 64.564 64.564 64.341 0.223
RESID 76 (V): CB 32.369 32.369 32.089 0.280
RESID 77 (D): N 119.941 119.941 118.311 1.630
RESID 77 (D): HA 3.978 3.978 4.783 -0.805
RESID 77 (D): C 176.293 176.293 177.062 -0.769
RESID 77 (D): CA 52.759 52.759 55.736 -2.977
RESID 77 (D): CB 40.410 40.410 41.035 -0.625
RESID 77 (D): H 8.004 8.004 8.637 -0.633
RESID 78 (Q): N 109.962 109.962 118.290 -8.328
RESID 78 (Q): HA 4.125 4.125 4.470 -0.345
RESID 78 (Q): C 176.387 176.387 175.482 0.905
RESID 78 (Q): CA 57.792 57.792 55.985 1.807
RESID 78 (Q): CB 26.101 26.101 31.069 -4.968
RESID 78 (Q): H 8.124 8.124 8.159 -0.035
RESID 79 (T): N 121.656 121.656 120.676 0.980
RESID 79 (T): HA 4.250 4.250 4.500 -0.250
RESID 79 (T): C 172.901 172.901 172.829 0.072
RESID 79 (T): CA 63.165 63.165 63.996 -0.831
RESID 79 (T): CB 69.427 69.427 68.893 0.534
RESID 79 (T): H 8.172 8.172 8.907 -0.735
RESID 80 (P): HA 4.522 4.522 4.664 -0.142
RESID 80 (P): C 176.940 176.940 176.514 0.426
RESID 80 (P): CA 63.688 63.688 62.547 1.141
RESID 80 (P): CB 32.187 32.187 32.570 -0.383
RESID 81 (F): N 125.403 125.403 121.602 3.801
RESID 81 (F): HA 4.909 4.909 4.463 0.446
RESID 81 (F): C 174.853 174.853 174.944 -0.091
RESID 81 (F): CA 58.353 58.353 59.265 -0.912
RESID 81 (F): CB 40.019 40.019 39.890 0.129
RESID 81 (F): H 9.015 9.015 8.331 0.684
RESID 82 (N): N 129.264 129.264 127.291 1.973
RESID 82 (N): HA 5.055 5.055 5.020 0.035
RESID 82 (N): C 173.643 173.643 174.141 -0.498
RESID 82 (N): CA 48.803 48.803 50.735 -1.932
RESID 82 (N): CB 39.495 39.495 38.296 1.199
RESID 82 (N): H 8.985 8.985 8.359 0.626
RESID 83 (P): HA 4.003 4.003 4.404 -0.401
RESID 83 (P): C 177.123 177.123 177.020 0.103
RESID 83 (P): CA 63.785 63.785 64.573 -0.788
RESID 83 (P): CB 32.514 32.514 32.083 0.431
RESID 84 (R): N 114.801 114.801 116.405 -1.604
RESID 84 (R): HA 4.323 4.323 4.378 -0.055
RESID 84 (R): C 176.890 176.890 175.393 1.497
RESID 84 (R): CA 56.003 56.003 55.286 0.717
RESID 84 (R): CB 30.158 30.158 31.224 -1.066
RESID 84 (R): H 7.697 7.697 7.978 -0.281
RESID 85 (R): N 123.958 123.958 121.741 2.217
RESID 85 (R): HA 4.305 4.305 4.381 -0.076
RESID 85 (R): C 173.017 173.017 174.143 -1.126
RESID 85 (R): CA 53.809 53.809 54.274 -0.465
RESID 85 (R): CB 30.040 30.040 30.120 -0.080
RESID 85 (R): H 7.596 7.596 7.694 -0.098
RESID 86 (V): N 110.039 110.039 122.070 -12.031
RESID 86 (V): HA 3.799 3.799 4.002 -0.203
RESID 86 (V): CA 58.266 58.266 61.504 -3.237
RESID 86 (V): CB 34.226 34.226 33.247 0.979
RESID 86 (V): H 6.570 6.570 7.489 -0.919
RESID 87 (F): HA 4.322 4.322 4.342 -0.020
RESID 87 (F): C 173.471 173.471 173.859 -0.388
RESID 87 (F): CA 55.377 55.377 55.985 -0.608
RESID 87 (F): CB 37.384 37.384 39.182 -1.798
RESID 88 (W): N 118.538 118.538 122.918 -4.380
RESID 88 (W): HA 4.802 4.802 5.224 -0.422
RESID 88 (W): C 179.297 179.297 175.802 3.495
RESID 88 (W): CA 57.237 57.237 55.674 1.563
RESID 88 (W): CB 31.550 31.550 32.689 -1.139
RESID 88 (W): H 6.633 6.633 8.214 -1.581
RESID 89 (H): N 122.693 122.693 116.432 6.261
RESID 89 (H): HA 4.371 4.371 4.893 -0.522
RESID 89 (H): C 175.621 175.621 175.007 0.614
RESID 89 (H): CA 58.121 58.121 55.287 2.834
RESID 89 (H): CB 32.712 32.712 32.553 0.159
RESID 89 (H): H 9.473 9.473 8.704 0.769
RESID 90 (K): N 120.826 120.826 121.657 -0.831
RESID 90 (K): HA 4.111 4.111 4.431 -0.320
RESID 90 (K): C 177.228 177.228 176.142 1.086
RESID 90 (K): CA 58.242 58.242 54.550 3.692
RESID 90 (K): CB 32.482 32.482 33.077 -0.595
RESID 90 (K): H 8.741 8.741 8.673 0.068
RESID 91 (N): N 117.166 117.166 123.748 -6.582
RESID 91 (N): HA 4.316 4.316 4.504 -0.188
RESID 91 (N): C 173.391 173.391 174.322 -0.931
RESID 91 (N): CA 55.335 55.335 54.078 1.257
RESID 91 (N): CB 37.385 37.385 37.980 -0.595
RESID 91 (N): H 8.906 8.906 8.767 0.139
RESID 92 (E): N 116.991 116.991 121.090 -4.099
RESID 92 (E): HA 4.287 4.287 4.644 -0.357
RESID 92 (E): C 173.188 173.188 174.317 -1.129
RESID 92 (E): CA 53.271 53.271 53.723 -0.452
RESID 92 (E): CB 30.454 30.454 29.760 0.694
RESID 92 (E): H 7.738 7.738 8.300 -0.562
RESID 95 (N): HA 4.644 4.644 4.654 -0.010
RESID 95 (N): C 175.699 175.699 174.877 0.822
RESID 95 (N): CA 53.459 53.459 53.087 0.372
RESID 95 (N): CB 38.725 38.725 37.936 0.789
RESID 96 (S): N 116.489 116.489 118.057 -1.568
RESID 96 (S): HA 4.405 4.405 4.454 -0.049
RESID 96 (S): C 174.831 174.831 173.322 1.509
RESID 96 (S): CA 58.753 58.753 58.296 0.457
RESID 96 (S): CB 64.216 64.216 62.446 1.770
RESID 96 (S): H 8.118 8.118 7.854 0.264
RESID 97 (Q): N 121.023 121.023 122.898 -1.875
RESID 97 (Q): HA 4.252 4.252 4.506 -0.254
RESID 97 (Q): C 176.063 176.063 175.381 0.682
RESID 97 (Q): CA 55.957 55.957 55.285 0.672
RESID 97 (Q): CB 29.528 29.528 30.270 -0.742
RESID 97 (Q): H 8.371 8.371 7.735 0.636
RESID 98 (G): N 110.498 110.498 113.076 -2.578
RESID 98 (G): C 172.460 172.460 173.837 -1.377
RESID 98 (G): CA 44.936 44.936 45.350 -0.414
RESID 98 (G): H 8.080 8.080 8.502 -0.422
RESID 99 (E): N 119.919 119.919 122.456 -2.537
RESID 99 (E): HA 4.271 4.271 4.249 0.022
RESID 99 (E): C 176.605 176.605 175.746 0.859
RESID 99 (E): CA 56.508 56.508 56.577 -0.069
RESID 99 (E): CB 29.469 29.469 30.433 -0.964
RESID 99 (E): H 8.004 8.004 8.444 -0.440
RESID 100 (N): HA 5.280 5.280 4.534 0.746
RESID 100 (N): CA 53.381 53.381 53.674 -0.293
RESID 100 (N): CB 41.917 41.917 37.752 4.165
RESID 101 (C): N 121.118 121.118 121.541 -0.423
RESID 101 (C): HA 5.490 5.490 5.091 0.399
RESID 101 (C): CA 59.338 59.338 58.279 1.059
RESID 101 (C): CB 43.778 43.778 31.969 11.809
RESID 101 (C): H 9.707 9.707 9.022 0.685
RESID 102 (V): HA 5.186 5.186 5.300 -0.114
RESID 102 (V): C 175.530 175.530 175.007 0.523
RESID 102 (V): CA 63.033 63.033 59.918 3.115
RESID 102 (V): CB 35.154 35.154 32.697 2.457
RESID 103 (V): N 115.890 115.890 118.586 -2.696
RESID 103 (V): HA 5.348 5.348 4.945 0.403
RESID 103 (V): C 175.136 175.136 174.780 0.356
RESID 103 (V): CA 57.737 57.737 58.602 -0.865
RESID 103 (V): CB 35.134 35.134 34.929 0.205
RESID 103 (V): H 8.698 8.698 8.142 0.556
RESID 104 (L): N 124.477 124.477 124.451 0.026
RESID 104 (L): HA 4.976 4.976 4.857 0.119
RESID 104 (L): C 176.248 176.248 175.821 0.427
RESID 104 (L): CA 54.993 54.993 55.045 -0.053
RESID 104 (L): CB 44.842 44.842 41.936 2.906
RESID 104 (L): H 9.453 9.453 9.094 0.359
RESID 105 (V): N 123.109 123.109 125.193 -2.084
RESID 105 (V): HA 5.015 5.015 4.605 0.410
RESID 105 (V): C 173.635 173.635 173.577 0.058
RESID 105 (V): CA 61.233 61.233 59.476 1.757
RESID 105 (V): CB 36.634 36.634 36.352 0.282
RESID 105 (V): H 9.477 9.477 8.617 0.860
RESID 106 (Y): N 136.491 136.491 129.226 7.265
RESID 106 (Y): HA 4.465 4.465 3.896 0.569
RESID 106 (Y): C 175.009 175.009 173.799 1.210
RESID 106 (Y): CA 57.049 57.049 57.672 -0.623
RESID 106 (Y): CB 37.951 37.951 36.745 1.206
RESID 106 (Y): H 9.509 9.509 8.374 1.135
RESID 107 (N): N 124.433 124.433 124.164 0.269
RESID 107 (N): HA 4.550 4.550 4.549 0.001
RESID 107 (N): C 173.919 173.919 174.444 -0.525
RESID 107 (N): CA 52.609 52.609 53.031 -0.422
RESID 107 (N): CB 41.010 41.010 40.837 0.172
RESID 107 (N): H 8.329 8.329 7.753 0.576
RESID 108 (Q): N 119.681 119.681 122.028 -2.347
RESID 108 (Q): HA 3.654 3.654 3.923 -0.269
RESID 108 (Q): C 175.060 175.060 174.307 0.753
RESID 108 (Q): CA 57.606 57.606 56.928 0.678
RESID 108 (Q): CB 26.264 26.264 27.436 -1.172
RESID 108 (Q): H 8.558 8.558 8.990 -0.432
RESID 109 (D): N 109.712 109.712 113.442 -3.730
RESID 109 (D): HA 3.977 3.977 3.490 0.487
RESID 109 (D): C 174.354 174.354 174.646 -0.292
RESID 109 (D): CA 55.199 55.199 54.906 0.293
RESID 109 (D): CB 40.026 40.026 40.079 -0.053
RESID 109 (D): H 8.199 8.199 8.342 -0.143
RESID 110 (K): N 115.590 115.590 115.697 -0.107
RESID 110 (K): HA 4.552 4.552 4.641 -0.089
RESID 110 (K): C 174.674 174.674 175.220 -0.546
RESID 110 (K): CA 55.469 55.469 54.366 1.103
RESID 110 (K): CB 35.589 35.589 34.449 1.140
RESID 110 (K): H 7.081 7.081 6.960 0.121
RESID 111 (W): N 122.248 122.248 125.411 -3.163
RESID 111 (W): HA 5.073 5.073 4.977 0.096
RESID 111 (W): C 175.920 175.920 176.303 -0.383
RESID 111 (W): CA 57.189 57.189 58.119 -0.930
RESID 111 (W): CB 30.869 30.869 29.097 1.772
RESID 111 (W): H 8.650 8.650 8.802 -0.152
RESID 112 (A): N 124.184 124.184 125.943 -1.759
RESID 112 (A): HA 4.168 4.168 4.866 -0.698
RESID 112 (A): C 174.995 174.995 175.397 -0.402
RESID 112 (A): CA 52.315 52.315 50.878 1.437
RESID 112 (A): CB 16.882 16.882 22.009 -5.127
RESID 112 (A): H 8.790 8.790 8.683 0.107
RESID 113 (W): N 118.725 118.725 119.206 -0.481
RESID 113 (W): HA 6.156 6.156 5.456 0.700
RESID 113 (W): C 177.471 177.471 177.039 0.432
RESID 113 (W): CA 54.615 54.615 54.684 -0.069
RESID 113 (W): CB 32.374 32.374 29.773 2.601
RESID 113 (W): H 8.969 8.969 8.035 0.934
RESID 114 (N): N 120.479 120.479 119.262 1.217
RESID 114 (N): HA 5.490 5.490 5.304 0.186
RESID 114 (N): C 174.708 174.708 173.682 1.026
RESID 114 (N): CA 51.758 51.758 52.730 -0.973
RESID 114 (N): CB 42.018 42.018 42.515 -0.497
RESID 114 (N): H 9.518 9.518 8.603 0.915
RESID 115 (D): N 118.209 118.209 126.159 -7.950
RESID 115 (D): HA 5.871 5.871 4.986 0.885
RESID 115 (D): C 174.291 174.291 175.506 -1.215
RESID 115 (D): CA 52.187 52.187 56.140 -3.953
RESID 115 (D): CB 40.504 40.504 41.187 -0.683
RESID 115 (D): H 8.563 8.563 8.936 -0.373
RESID 116 (V): N 118.669 118.669 117.837 0.832
RESID 116 (V): HA 4.895 4.895 4.570 0.325
RESID 116 (V): C 172.334 172.334 173.339 -1.005
RESID 116 (V): CA 58.281 58.281 58.504 -0.223
RESID 116 (V): CB 34.333 34.333 34.799 -0.466
RESID 116 (V): H 9.369 9.369 8.870 0.499
RESID 117 (P): HA 4.934 4.934 4.721 0.213
RESID 117 (P): CA 63.076 63.076 62.957 0.119
RESID 117 (P): CB 32.359 32.359 31.691 0.668
RESID 118 (C): HA 4.450 4.450 4.563 -0.113
RESID 118 (C): C 175.583 175.583 175.814 -0.231
RESID 118 (C): CA 58.904 58.904 60.331 -1.427
RESID 118 (C): CB 43.841 43.841 27.439 16.402
RESID 119 (N): N 117.251 117.251 118.729 -1.478
RESID 119 (N): HA 4.913 4.913 4.743 0.170
RESID 119 (N): C 174.849 174.849 173.830 1.019
RESID 119 (N): CA 53.142 53.142 52.823 0.319
RESID 119 (N): CB 37.076 37.076 38.373 -1.297
RESID 119 (N): H 8.411 8.411 8.551 -0.140
RESID 120 (F): N 123.415 123.415 123.016 0.399
RESID 120 (F): HA 4.546 4.546 4.851 -0.305
RESID 120 (F): C 173.156 173.156 174.567 -1.411
RESID 120 (F): CA 58.360 58.360 57.059 1.301
RESID 120 (F): CB 40.449 40.449 42.513 -2.064
RESID 120 (F): H 8.097 8.097 7.929 0.168
RESID 121 (E): N 119.143 119.143 127.198 -8.055
RESID 121 (E): HA 4.553 4.553 4.220 0.333
RESID 121 (E): C 174.732 174.732 175.406 -0.674
RESID 121 (E): CA 54.588 54.588 57.534 -2.946
RESID 121 (E): CB 30.420 30.420 28.372 2.048
RESID 121 (E): H 7.012 7.012 8.491 -1.479
RESID 122 (A): N 125.793 125.793 126.862 -1.069
RESID 122 (A): HA 4.471 4.471 4.495 -0.024
RESID 122 (A): C 177.616 177.616 175.592 2.024
RESID 122 (A): CA 51.243 51.243 50.750 0.493
RESID 122 (A): CB 20.602 20.602 22.236 -1.634
RESID 122 (A): H 8.441 8.441 8.613 -0.172
RESID 123 (S): N 115.420 115.420 114.339 1.081
RESID 123 (S): HA 4.522 4.522 5.379 -0.857
RESID 123 (S): C 172.514 172.514 174.827 -2.313
RESID 123 (S): CA 60.661 60.661 57.034 3.627
RESID 123 (S): CB 62.943 62.943 64.103 -1.160
RESID 123 (S): H 7.716 7.716 8.066 -0.350
RESID 124 (R): N 112.529 112.529 116.444 -3.915
RESID 124 (R): HA 5.490 5.490 5.082 0.408
RESID 124 (R): C 173.779 173.779 174.149 -0.370
RESID 124 (R): CA 55.939 55.939 55.511 0.428
RESID 124 (R): CB 31.925 31.925 33.846 -1.921
RESID 124 (R): H 8.840 8.840 8.759 0.081
RESID 125 (I): N 116.525 116.525 120.136 -3.611
RESID 125 (I): HA 4.718 4.718 5.039 -0.321
RESID 125 (I): C 175.656 175.656 174.897 0.759
RESID 125 (I): CA 60.836 60.836 59.534 1.302
RESID 125 (I): CB 41.558 41.558 41.973 -0.415
RESID 125 (I): H 6.989 6.989 8.056 -1.067
RESID 126 (C): N 123.910 123.910 126.348 -2.438
RESID 126 (C): HA 5.570 5.570 5.001 0.569
RESID 126 (C): C 173.662 173.662 172.976 0.686
RESID 126 (C): CA 51.840 51.840 57.600 -5.760
RESID 126 (C): CB 39.141 39.141 30.385 8.756
RESID 126 (C): H 8.288 8.288 8.970 -0.682
RESID 127 (K): N 124.170 124.170 123.742 0.428
RESID 127 (K): HA 5.619 5.619 5.260 0.359
RESID 127 (K): C 174.637 174.637 174.660 -0.023
RESID 127 (K): CA 55.235 55.235 54.876 0.359
RESID 127 (K): CB 38.518 38.518 35.974 2.543
RESID 127 (K): H 9.681 9.681 9.290 0.391
RESID 128 (I): N 129.226 129.226 125.566 3.660
RESID 128 (I): HA 4.900 4.900 4.837 0.063
RESID 128 (I): C 172.463 172.463 172.956 -0.493
RESID 128 (I): CA 58.384 58.384 57.188 1.196
RESID 128 (I): CB 43.888 43.888 42.674 1.214
RESID 128 (I): H 9.205 9.205 9.206 -0.001
RESID 129 (P): HA 4.991 4.991 4.375 0.616
RESID 129 (P): C 177.954 177.954 177.108 0.846
RESID 129 (P): CA 62.624 62.624 63.023 -0.399
RESID 129 (P): CB 32.501 32.501 32.491 0.010
RESID 130 (G): N 110.745 110.745 107.715 3.030
RESID 130 (G): C 175.022 175.022 175.350 -0.328
RESID 130 (G): CA 46.256 46.256 45.935 0.321
RESID 130 (G): H 8.673 8.673 8.740 -0.067
RESID 131 (T): N 112.246 112.246 110.445 1.801
RESID 131 (T): HA 4.427 4.427 3.864 0.563
RESID 131 (T): C 175.259 175.259 175.662 -0.403
RESID 131 (T): CA 61.500 61.500 64.474 -2.974
RESID 131 (T): CB 69.998 69.998 66.436 3.562
RESID 131 (T): H 7.870 7.870 8.182 -0.312
RESID 132 (T): N 116.455 116.455 112.544 3.911
RESID 132 (T): HA 4.281 4.281 4.182 0.099
RESID 132 (T): C 174.867 174.867 175.994 -1.127
RESID 132 (T): CA 62.453 62.453 63.496 -1.043
RESID 132 (T): CB 69.868 69.868 68.545 1.323
RESID 132 (T): H 8.120 8.120 7.183 0.937
RESID 133 (L): N 124.001 124.001 120.915 3.086
RESID 133 (L): HA 4.262 4.262 4.138 0.124
RESID 133 (L): C 177.365 177.365 177.658 -0.293
RESID 133 (L): CA 55.747 55.747 56.849 -1.102
RESID 133 (L): CB 42.322 42.322 40.034 2.288
RESID 133 (L): H 8.117 8.117 8.008 0.109
RESID 134 (N): N 119.222 119.222 117.885 1.337
RESID 134 (N): HA 4.621 4.621 4.704 -0.083
RESID 134 (N): C 175.725 175.725 176.559 -0.834
RESID 134 (N): CA 53.625 53.625 55.032 -1.407
RESID 134 (N): CB 38.836 38.836 40.201 -1.365
RESID 134 (N): H 8.325 8.325 7.756 0.569
RESID 135 (A): N 123.649 123.649 121.954 1.695
RESID 135 (A): HA 4.129 4.129 4.442 -0.313
RESID 135 (A): C 179.061 179.061 179.562 -0.501
RESID 135 (A): CA 53.932 53.932 53.452 0.480
RESID 135 (A): CB 18.939 18.939 18.572 0.367
RESID 135 (A): H 8.205 8.205 7.468 0.737
RESID 136 (E): N 119.187 119.187 120.243 -1.056
RESID 136 (E): HA 4.205 4.205 4.049 0.156
RESID 136 (E): C 177.504 177.504 178.917 -1.413
RESID 136 (E): CA 57.879 57.879 59.500 -1.621
RESID 136 (E): CB 29.646 29.646 29.234 0.412
RESID 136 (E): H 8.349 8.349 8.638 -0.289
RESID 137 (N): N 118.988 118.988 118.627 0.361
RESID 137 (N): HA 4.637 4.637 4.665 -0.028
RESID 137 (N): C 176.785 176.785 177.582 -0.797
RESID 137 (N): CA 54.474 54.474 55.357 -0.883
RESID 137 (N): CB 38.709 38.709 38.449 0.260
RESID 137 (N): H 8.259 8.259 7.720 0.539
RESID 138 (L): N 121.438 121.438 121.607 -0.169
RESID 138 (L): HA 4.135 4.135 3.975 0.160
RESID 138 (L): C 178.872 178.872 178.330 0.542
RESID 138 (L): CA 56.927 56.927 58.058 -1.131
RESID 138 (L): CB 42.001 42.001 42.096 -0.096
RESID 138 (L): H 8.084 8.084 7.437 0.647
RESID 139 (Y): N 120.558 120.558 118.668 1.890
RESID 139 (Y): HA 4.286 4.286 4.094 0.192
RESID 139 (Y): C 177.587 177.587 176.958 0.629
RESID 139 (Y): CA 60.145 60.145 61.304 -1.159
RESID 139 (Y): CB 38.366 38.366 38.684 -0.318
RESID 139 (Y): H 8.130 8.130 8.274 -0.144
RESID 140 (F): N 120.508 120.508 118.058 2.450
RESID 140 (F): HA 4.355 4.355 4.250 0.105
RESID 140 (F): C 177.425 177.425 177.093 0.332
RESID 140 (F): CA 59.630 59.630 60.156 -0.526
RESID 140 (F): CB 39.252 39.252 39.893 -0.641
RESID 140 (F): H 8.275 8.275 7.877 0.398
RESID 141 (Q): N 119.274 119.274 117.771 1.503
RESID 141 (Q): HA 4.113 4.113 4.143 -0.030
RESID 141 (Q): C 176.976 176.976 176.596 0.380
RESID 141 (Q): CA 57.363 57.363 56.332 1.031
RESID 141 (Q): CB 29.028 29.028 28.990 0.038
RESID 141 (Q): H 8.250 8.250 8.501 -0.251
N HA C CA CB H
RESID 3 (C): -2.879 0.487 -0.422 -4.990 9.614 0.062
RESID 5 (I): ----- -0.018 -0.856 -0.216 -0.045 -----
RESID 6 (D): -1.725 -0.209 ----- ----- ----- 0.122
RESID 7 (W): 0.052 0.129 -0.613 0.638 -0.751 0.425
RESID 8 (R): -3.039 0.223 0.791 -0.547 0.563 0.129
RESID 9 (A): -2.610 0.459 0.627 0.759 2.521 0.345
RESID 10 (F): -6.223 -0.573 -0.405 0.575 -0.716 -0.996
RESID 11 (Q): 1.539 -0.229 0.205 -0.753 -1.065 0.125
RESID 12 (S): -1.116 -0.421 0.606 2.146 -2.457 0.029
RESID 13 (N): -1.385 0.099 1.461 -0.205 0.553 0.220
RESID 14 (C): 0.257 0.378 1.045 -4.243 14.373 -0.436
RESID 15 (Y): 0.610 0.253 2.018 2.230 3.325 0.405
RESID 16 (F): -0.512 0.206 0.048 0.071 -1.799 -0.503
RESID 17 (P): ----- 0.414 0.402 -0.264 -0.152 -----
RESID 18 (L): -0.256 0.226 -0.590 2.200 2.582 -0.014
RESID 19 (T): -4.084 0.404 0.958 -0.190 0.412 -0.369
RESID 20 (D): -1.542 -0.011 -0.498 -0.985 -1.433 0.921
RESID 21 (N): -5.096 -0.463 1.744 -0.519 0.348 -0.534
RESID 22 (K): -1.610 0.069 0.559 1.685 2.477 -0.170
RESID 23 (T): -5.191 1.059 2.963 0.838 2.026 -1.091
RESID 24 (W): 3.119 -0.463 1.210 1.792 1.339 0.161
RESID 25 (A): 0.370 0.042 2.467 1.004 0.093 1.267
RESID 26 (E): -1.865 0.176 0.923 -0.884 1.183 -0.249
RESID 27 (S): 5.931 -0.174 -1.967 1.391 -0.553 0.531
RESID 28 (E): 3.595 0.209 0.228 0.700 -2.023 0.792
RESID 29 (R): 2.248 -0.004 1.461 0.533 -0.039 0.396
RESID 30 (N): 2.660 -0.243 2.490 2.619 0.464 0.021
RESID 31 (C): -0.579 -0.231 1.807 -3.410 5.785 0.717
RESID 32 (S): 4.557 0.477 2.747 0.208 0.820 -0.122
RESID 33 (G): 1.495 ----- -0.111 -0.551 ----- -0.332
RESID 34 (M): -2.207 -0.037 -0.748 0.077 1.220 -0.576
RESID 35 (G): -0.956 ----- -0.087 -0.176 ----- 0.128
RESID 36 (A): -0.895 0.073 -1.497 -1.412 3.502 -0.054
RESID 37 (H): -9.942 -0.147 0.178 0.355 1.279 -1.017
RESID 38 (L): -1.745 0.582 2.032 0.176 1.622 1.058
RESID 39 (M): -7.353 -0.552 -0.487 2.020 1.508 -0.046
RESID 40 (T): 3.633 -0.390 -0.436 -0.097 2.590 -1.733
RESID 41 (I): ----- 0.062 -1.280 -2.825 1.539 -----
RESID 42 (S): 0.642 0.106 -0.071 0.244 -0.060 -0.424
RESID 43 (T): -6.295 0.109 -0.047 -0.209 1.933 -0.231
RESID 44 (E): -3.658 -0.542 0.531 -0.405 0.403 0.257
RESID 45 (A): -3.147 -0.102 0.630 -0.091 0.135 0.422
RESID 46 (E): -0.034 0.154 -1.007 -0.414 1.376 -0.609
RESID 47 (Q): 0.590 -0.076 -1.636 0.968 1.579 -0.615
RESID 48 (N): -1.898 -0.042 0.169 -0.693 -0.649 -0.080
RESID 49 (F): 2.343 -0.358 -0.532 -0.500 -1.575 -0.425
RESID 50 (I): -4.701 -0.368 0.060 -3.206 1.230 -0.764
RESID 51 (I): -0.514 -0.139 0.544 1.536 0.675 -0.377
RESID 52 (Q): -1.194 -0.223 -0.319 -0.161 -0.017 -0.901
RESID 53 (F): -1.217 0.154 -0.964 -2.120 -0.662 -0.198
RESID 54 (L): -1.830 0.171 -0.888 -0.688 0.120 -0.688
RESID 55 (D): 0.907 0.163 1.103 -1.348 0.761 0.204
RESID 56 (R): -2.624 -0.073 2.437 1.892 2.512 -0.132
RESID 57 (R): 1.856 -0.087 2.154 1.175 -1.835 0.516
RESID 58 (L): -3.443 0.156 0.220 0.792 0.778 0.600
RESID 59 (S): 1.020 0.388 -0.342 0.325 0.833 0.158
RESID 60 (Y): -3.619 -0.504 -0.045 -0.410 1.837 -0.178
RESID 61 (F): 1.425 0.675 -0.155 0.250 1.484 0.393
RESID 62 (L): -6.273 0.279 1.515 -1.440 1.934 0.284
RESID 63 (G): -1.502 ----- -2.109 2.119 ----- 0.367
RESID 64 (L): 2.116 0.563 ----- -0.461 1.792 -0.858
RESID 65 (R): -2.553 0.755 0.376 0.288 0.660 -1.059
RESID 66 (D): 2.014 -0.227 1.726 -0.912 -3.542 0.874
RESID 67 (E): 1.888 -0.474 0.322 3.240 1.200 0.027
RESID 68 (N): -2.856 0.013 0.777 -0.621 -0.582 0.234
RESID 69 (A): -1.790 0.038 -0.126 0.449 0.918 -0.494
RESID 70 (K): -1.470 0.292 -0.320 -1.180 0.017 -0.673
RESID 71 (G): ----- ----- 1.132 0.786 ----- -----
RESID 72 (Q): 4.253 -0.092 -0.745 -0.028 -1.431 0.222
RESID 73 (W): -4.417 -0.835 -0.560 -1.274 -1.068 -2.105
RESID 74 (R): -0.522 -0.062 1.285 -0.614 0.316 -0.630
RESID 75 (W): 2.261 0.516 3.084 -2.639 0.893 -0.244
RESID 76 (V): ----- 0.083 -1.216 0.223 0.280 -----
RESID 77 (D): 1.630 -0.805 -0.769 -2.977 -0.625 -0.633
RESID 78 (Q): -8.328 -0.345 0.905 1.807 -4.968 -0.035
RESID 79 (T): 0.980 -0.250 0.072 -0.831 0.534 -0.735
RESID 80 (P): ----- -0.142 0.426 1.141 -0.383 -----
RESID 81 (F): 3.801 0.446 -0.091 -0.912 0.129 0.684
RESID 82 (N): 1.973 0.035 -0.498 -1.932 1.199 0.626
RESID 83 (P): ----- -0.401 0.103 -0.788 0.431 -----
RESID 84 (R): -1.604 -0.055 1.497 0.717 -1.066 -0.281
RESID 85 (R): 2.217 -0.076 -1.126 -0.465 -0.080 -0.098
RESID 86 (V): -12.031 -0.203 ----- -3.237 0.979 -0.919
RESID 87 (F): ----- -0.020 -0.388 -0.608 -1.798 -----
RESID 88 (W): -4.380 -0.422 3.495 1.563 -1.139 -1.581
RESID 89 (H): 6.261 -0.522 0.614 2.834 0.159 0.769
RESID 90 (K): -0.831 -0.320 1.086 3.692 -0.595 0.068
RESID 91 (N): -6.582 -0.188 -0.931 1.257 -0.595 0.139
RESID 92 (E): -4.099 -0.357 -1.129 -0.452 0.694 -0.562
RESID 95 (N): ----- -0.010 0.822 0.372 0.789 -----
RESID 96 (S): -1.568 -0.049 1.509 0.457 1.770 0.264
RESID 97 (Q): -1.875 -0.254 0.682 0.672 -0.742 0.636
RESID 98 (G): -2.578 ----- -1.377 -0.414 ----- -0.422
RESID 99 (E): -2.537 0.022 0.859 -0.069 -0.964 -0.440
RESID 100 (N): ----- 0.746 ----- -0.293 4.165 -----
RESID 101 (C): -0.423 0.399 ----- 1.059 11.809 0.685
RESID 102 (V): ----- -0.114 0.523 3.115 2.457 -----
RESID 103 (V): -2.696 0.403 0.356 -0.865 0.205 0.556
RESID 104 (L): 0.026 0.119 0.427 -0.053 2.906 0.359
RESID 105 (V): -2.084 0.410 0.058 1.757 0.282 0.860
RESID 106 (Y): 7.265 0.569 1.210 -0.623 1.206 1.135
RESID 107 (N): 0.269 0.001 -0.525 -0.422 0.172 0.576
RESID 108 (Q): -2.347 -0.269 0.753 0.678 -1.172 -0.432
RESID 109 (D): -3.730 0.487 -0.292 0.293 -0.053 -0.143
RESID 110 (K): -0.107 -0.089 -0.546 1.103 1.140 0.121
RESID 111 (W): -3.163 0.096 -0.383 -0.930 1.772 -0.152
RESID 112 (A): -1.759 -0.698 -0.402 1.437 -5.127 0.107
RESID 113 (W): -0.481 0.700 0.432 -0.069 2.601 0.934
RESID 114 (N): 1.217 0.186 1.026 -0.973 -0.497 0.915
RESID 115 (D): -7.950 0.885 -1.215 -3.953 -0.683 -0.373
RESID 116 (V): 0.832 0.325 -1.005 -0.223 -0.466 0.499
RESID 117 (P): ----- 0.213 ----- 0.119 0.668 -----
RESID 118 (C): ----- -0.113 -0.231 -1.427 16.402 -----
RESID 119 (N): -1.478 0.170 1.019 0.319 -1.297 -0.140
RESID 120 (F): 0.399 -0.305 -1.411 1.301 -2.064 0.168
RESID 121 (E): -8.055 0.333 -0.674 -2.946 2.048 -1.479
RESID 122 (A): -1.069 -0.024 2.024 0.493 -1.634 -0.172
RESID 123 (S): 1.081 -0.857 -2.313 3.627 -1.160 -0.350
RESID 124 (R): -3.915 0.408 -0.370 0.428 -1.921 0.081
RESID 125 (I): -3.611 -0.321 0.759 1.302 -0.415 -1.067
RESID 126 (C): -2.438 0.569 0.686 -5.760 8.756 -0.682
RESID 127 (K): 0.428 0.359 -0.023 0.359 2.543 0.391
RESID 128 (I): 3.660 0.063 -0.493 1.196 1.214 -0.001
RESID 129 (P): ----- 0.616 0.846 -0.399 0.010 -----
RESID 130 (G): 3.030 ----- -0.328 0.321 ----- -0.067
RESID 131 (T): 1.801 0.563 -0.403 -2.974 3.562 -0.312
RESID 132 (T): 3.911 0.099 -1.127 -1.043 1.323 0.937
RESID 133 (L): 3.086 0.124 -0.293 -1.102 2.288 0.109
RESID 134 (N): 1.337 -0.083 -0.834 -1.407 -1.365 0.569
RESID 135 (A): 1.695 -0.313 -0.501 0.480 0.367 0.737
RESID 136 (E): -1.056 0.156 -1.413 -1.621 0.412 -0.289
RESID 137 (N): 0.361 -0.028 -0.797 -0.883 0.260 0.539
RESID 138 (L): -0.169 0.160 0.542 -1.131 -0.096 0.647
RESID 139 (Y): 1.890 0.192 0.629 -1.159 -0.318 -0.144
RESID 140 (F): 2.450 0.105 0.332 -0.526 -0.641 0.398
RESID 141 (Q): 1.503 -0.030 0.380 1.031 0.038 -0.251
DATA CS_STAT_INFO N RMS: 3.380 ppm Count: 122 Average Difference: 0.876 +/- 3.278 ppm
DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 143 Average Difference: -0.042 +/- 0.355 ppm
DATA CS_STAT_INFO C RMS: 1.127 ppm Count: 131 Average Difference: -0.205 +/- 1.113 ppm
DATA CS_STAT_INFO CA RMS: 1.585 ppm Count: 136 Average Difference: 0.110 +/- 1.587 ppm
DATA CS_STAT_INFO CB RMS: 2.941 ppm Count: 130 Average Difference: -0.817 +/- 2.836 ppm
DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 122 Average Difference: 0.039 +/- 0.615 ppm
############################################################################
For conformer 12:
Atom Original Corrected SPARTA Difference
RESID 2 (V): HA 3.787 3.787 4.426 -0.639
RESID 2 (V): C 172.250 172.250 173.210 -0.960
RESID 2 (V): CA 61.294 61.294 60.738 0.556
RESID 2 (V): CB 33.708 33.708 34.884 -1.176
RESID 3 (C): N 121.988 121.988 121.925 0.063
RESID 3 (C): HA 5.205 5.205 4.922 0.283
RESID 3 (C): C 171.993 171.993 172.813 -0.820
RESID 3 (C): CA 52.044 52.044 56.514 -4.470
RESID 3 (C): CB 39.461 39.461 28.573 10.888
RESID 3 (C): H 8.628 8.628 8.696 -0.068
RESID 5 (I): HA 3.823 3.823 3.925 -0.102
RESID 5 (I): C 176.622 176.622 176.188 0.434
RESID 5 (I): CA 63.300 63.300 63.380 -0.080
RESID 5 (I): CB 38.044 38.044 37.821 0.223
RESID 6 (D): N 117.894 117.894 118.704 -0.810
RESID 6 (D): HA 4.344 4.344 4.524 -0.180
RESID 6 (D): H 8.606 8.606 8.338 0.268
RESID 7 (W): N 120.564 120.564 121.798 -1.234
RESID 7 (W): HA 4.690 4.690 4.677 0.013
RESID 7 (W): C 176.415 176.415 175.810 0.605
RESID 7 (W): CA 58.038 58.038 57.141 0.897
RESID 7 (W): CB 28.771 28.771 29.267 -0.496
RESID 7 (W): H 8.208 8.208 7.564 0.644
RESID 8 (R): N 119.872 119.872 125.652 -5.780
RESID 8 (R): HA 4.686 4.686 4.290 0.396
RESID 8 (R): C 176.146 176.146 175.686 0.460
RESID 8 (R): CA 53.941 53.941 54.654 -0.713
RESID 8 (R): CB 31.563 31.563 29.971 1.592
RESID 8 (R): H 9.456 9.456 8.820 0.636
RESID 9 (A): N 127.265 127.265 130.464 -3.199
RESID 9 (A): HA 5.391 5.391 4.596 0.795
RESID 9 (A): C 176.927 176.927 176.413 0.514
RESID 9 (A): CA 52.010 52.010 52.020 -0.010
RESID 9 (A): CB 22.663 22.663 19.583 3.080
RESID 9 (A): H 8.819 8.819 8.254 0.565
RESID 10 (F): N 120.450 120.450 127.080 -6.630
RESID 10 (F): HA 4.194 4.194 4.831 -0.637
RESID 10 (F): C 174.606 174.606 174.925 -0.319
RESID 10 (F): CA 58.526 58.526 57.713 0.813
RESID 10 (F): CB 40.861 40.861 41.579 -0.718
RESID 10 (F): H 8.202 8.202 9.238 -1.036
RESID 11 (Q): N 126.391 126.391 124.657 1.734
RESID 11 (Q): HA 3.461 3.461 3.628 -0.167
RESID 11 (Q): C 175.859 175.859 175.429 0.430
RESID 11 (Q): CA 57.252 57.252 58.203 -0.951
RESID 11 (Q): CB 25.962 25.962 27.084 -1.122
RESID 11 (Q): H 8.872 8.872 8.763 0.109
RESID 12 (S): N 113.087 113.087 114.526 -1.439
RESID 12 (S): HA 4.252 4.252 4.499 -0.247
RESID 12 (S): C 173.339 173.339 172.693 0.646
RESID 12 (S): CA 59.795 59.795 58.081 1.714
RESID 12 (S): CB 62.943 62.943 65.674 -2.731
RESID 12 (S): H 8.189 8.189 8.207 -0.018
RESID 13 (N): N 118.336 118.336 119.521 -1.185
RESID 13 (N): HA 5.256 5.256 4.965 0.291
RESID 13 (N): C 174.330 174.330 172.910 1.420
RESID 13 (N): CA 52.342 52.342 52.318 0.024
RESID 13 (N): CB 43.458 43.458 42.313 1.145
RESID 13 (N): H 8.242 8.242 7.920 0.322
RESID 14 (C): N 118.315 118.315 117.186 1.129
RESID 14 (C): HA 5.861 5.861 5.223 0.638
RESID 14 (C): C 174.314 174.314 173.102 1.212
RESID 14 (C): CA 53.685 53.685 57.748 -4.063
RESID 14 (C): CB 44.019 44.019 29.840 14.179
RESID 14 (C): H 8.592 8.592 8.623 -0.031
RESID 15 (Y): N 121.588 121.588 120.495 1.093
RESID 15 (Y): HA 5.777 5.777 5.566 0.211
RESID 15 (Y): C 176.333 176.333 174.779 1.554
RESID 15 (Y): CA 57.616 57.616 55.857 1.759
RESID 15 (Y): CB 44.583 44.583 41.258 3.325
RESID 15 (Y): H 9.947 9.947 9.271 0.676
RESID 16 (F): N 121.989 121.989 124.439 -2.450
RESID 16 (F): HA 4.911 4.911 4.911 0.000
RESID 16 (F): C 172.937 172.937 173.168 -0.231
RESID 16 (F): CA 53.398 53.398 53.821 -0.423
RESID 16 (F): CB 40.070 40.070 41.895 -1.825
RESID 16 (F): H 8.717 8.717 9.500 -0.783
RESID 17 (P): HA 5.116 5.116 4.538 0.578
RESID 17 (P): C 175.445 175.445 175.141 0.304
RESID 17 (P): CA 61.488 61.488 61.881 -0.393
RESID 17 (P): CB 31.991 31.991 31.562 0.429
RESID 18 (L): N 126.062 126.062 122.161 3.901
RESID 18 (L): HA 4.681 4.681 4.887 -0.206
RESID 18 (L): C 177.391 177.391 175.914 1.477
RESID 18 (L): CA 55.360 55.360 53.439 1.921
RESID 18 (L): CB 45.482 45.482 45.078 0.404
RESID 18 (L): H 9.054 9.054 8.452 0.602
RESID 19 (T): N 109.256 109.256 111.216 -1.960
RESID 19 (T): HA 4.612 4.612 4.356 0.256
RESID 19 (T): C 175.613 175.613 174.164 1.449
RESID 19 (T): CA 62.236 62.236 60.749 1.487
RESID 19 (T): CB 69.530 69.530 68.659 0.871
RESID 19 (T): H 8.303 8.303 8.569 -0.266
RESID 20 (D): N 121.645 121.645 121.878 -0.233
RESID 20 (D): HA 4.457 4.457 4.504 -0.047
RESID 20 (D): C 174.684 174.684 175.406 -0.722
RESID 20 (D): CA 53.118 53.118 53.707 -0.589
RESID 20 (D): CB 40.069 40.069 41.497 -1.428
RESID 20 (D): H 8.834 8.834 7.949 0.885
RESID 21 (N): N 118.648 118.648 120.352 -1.704
RESID 21 (N): HA 4.646 4.646 4.721 -0.075
RESID 21 (N): C 176.542 176.542 174.829 1.713
RESID 21 (N): CA 53.452 53.452 54.591 -1.139
RESID 21 (N): CB 39.453 39.453 39.036 0.417
RESID 21 (N): H 8.113 8.113 8.532 -0.419
RESID 22 (K): N 122.470 122.470 123.426 -0.956
RESID 22 (K): HA 4.856 4.856 4.985 -0.129
RESID 22 (K): C 176.711 176.711 175.846 0.865
RESID 22 (K): CA 55.665 55.665 54.533 1.132
RESID 22 (K): CB 39.539 39.539 37.432 2.107
RESID 22 (K): H 8.794 8.794 8.858 -0.064
RESID 23 (T): N 109.009 109.009 114.475 -5.466
RESID 23 (T): HA 5.647 5.647 4.974 0.673
RESID 23 (T): C 178.411 178.411 175.527 2.884
RESID 23 (T): CA 61.773 61.773 60.592 1.181
RESID 23 (T): CB 71.820 71.820 69.990 1.830
RESID 23 (T): H 8.250 8.250 8.325 -0.075
RESID 24 (W): N 126.345 126.345 123.156 3.189
RESID 24 (W): HA 3.030 3.030 3.883 -0.853
RESID 24 (W): C 178.204 178.204 177.027 1.177
RESID 24 (W): CA 64.581 64.581 62.767 1.814
RESID 24 (W): CB 30.654 30.654 29.426 1.228
RESID 24 (W): H 8.279 8.279 7.933 0.346
RESID 25 (A): N 119.965 119.965 120.626 -0.661
RESID 25 (A): HA 3.948 3.948 3.937 0.011
RESID 25 (A): C 182.089 182.089 179.879 2.210
RESID 25 (A): CA 55.890 55.890 55.296 0.594
RESID 25 (A): CB 18.255 18.255 18.052 0.203
RESID 25 (A): H 9.634 9.634 7.843 1.791
RESID 26 (E): N 116.492 116.492 117.880 -1.388
RESID 26 (E): HA 4.063 4.063 3.976 0.087
RESID 26 (E): C 179.756 179.756 179.043 0.713
RESID 26 (E): CA 58.295 58.295 58.947 -0.652
RESID 26 (E): CB 30.483 30.483 28.994 1.489
RESID 26 (E): H 7.392 7.392 7.987 -0.595
RESID 27 (S): N 121.197 121.197 115.920 5.277
RESID 27 (S): HA 3.855 3.855 4.073 -0.218
RESID 27 (S): C 174.299 174.299 176.530 -2.231
RESID 27 (S): CA 63.344 63.344 62.213 1.131
RESID 27 (S): CB 62.329 62.329 62.831 -0.502
RESID 27 (S): H 8.596 8.596 8.455 0.141
RESID 28 (E): N 124.173 124.173 120.588 3.585
RESID 28 (E): HA 4.268 4.268 3.867 0.401
RESID 28 (E): C 178.856 178.856 178.805 0.051
RESID 28 (E): CA 58.199 58.199 58.530 -0.331
RESID 28 (E): CB 26.900 26.900 28.940 -2.040
RESID 28 (E): H 8.133 8.133 7.742 0.391
RESID 29 (R): N 120.498 120.498 119.589 0.909
RESID 29 (R): HA 4.043 4.043 4.096 -0.053
RESID 29 (R): C 179.339 179.339 178.409 0.930
RESID 29 (R): CA 59.691 59.691 59.183 0.508
RESID 29 (R): CB 30.235 30.235 30.445 -0.209
RESID 29 (R): H 7.962 7.962 7.823 0.139
RESID 30 (N): N 119.000 119.000 117.188 1.812
RESID 30 (N): HA 4.447 4.447 4.603 -0.156
RESID 30 (N): C 178.153 178.153 175.947 2.206
RESID 30 (N): CA 57.650 57.650 55.451 2.199
RESID 30 (N): CB 40.436 40.436 39.487 0.949
RESID 30 (N): H 7.960 7.960 8.289 -0.329
RESID 31 (C): N 116.301 116.301 117.147 -0.846
RESID 31 (C): HA 4.481 4.481 4.773 -0.292
RESID 31 (C): C 178.072 178.072 176.009 2.063
RESID 31 (C): CA 56.410 56.410 58.672 -2.262
RESID 31 (C): CB 34.709 34.709 28.624 6.085
RESID 31 (C): H 8.477 8.477 7.886 0.591
RESID 32 (S): N 119.834 119.834 114.256 5.578
RESID 32 (S): HA 4.700 4.700 4.501 0.199
RESID 32 (S): C 179.062 179.062 176.786 2.276
RESID 32 (S): CA 61.663 61.663 60.930 0.733
RESID 32 (S): CB 62.655 62.655 62.459 0.196
RESID 32 (S): H 9.206 9.206 8.996 0.210
RESID 33 (G): N 111.632 111.632 109.877 1.755
RESID 33 (G): C 174.861 174.861 174.939 -0.078
RESID 33 (G): CA 46.667 46.667 46.666 0.001
RESID 33 (G): H 8.053 8.053 7.916 0.137
RESID 34 (M): N 116.998 116.998 119.212 -2.214
RESID 34 (M): HA 4.596 4.596 4.627 -0.031
RESID 34 (M): C 175.356 175.356 175.782 -0.426
RESID 34 (M): CA 54.887 54.887 55.022 -0.135
RESID 34 (M): CB 33.959 33.959 32.973 0.986
RESID 34 (M): H 7.441 7.441 8.237 -0.796
RESID 35 (G): N 106.474 106.474 107.657 -1.183
RESID 35 (G): C 173.112 173.112 173.690 -0.578
RESID 35 (G): CA 45.401 45.401 45.079 0.322
RESID 35 (G): H 7.807 7.807 7.845 -0.038
RESID 36 (A): N 121.833 121.833 121.022 0.811
RESID 36 (A): HA 4.702 4.702 4.448 0.254
RESID 36 (A): C 174.285 174.285 175.313 -1.028
RESID 36 (A): CA 49.721 49.721 51.209 -1.488
RESID 36 (A): CB 24.662 24.662 21.159 3.503
RESID 36 (A): H 7.693 7.693 7.417 0.276
RESID 37 (H): N 111.683 111.683 115.551 -3.868
RESID 37 (H): HA 5.131 5.131 5.249 -0.118
RESID 37 (H): C 175.351 175.351 174.086 1.265
RESID 37 (H): CA 54.573 54.573 55.225 -0.652
RESID 37 (H): CB 34.971 34.971 34.629 0.342
RESID 37 (H): H 8.078 8.078 8.999 -0.921
RESID 38 (L): N 123.260 123.260 124.028 -0.768
RESID 38 (L): HA 4.773 4.773 4.404 0.369
RESID 38 (L): C 179.180 179.180 176.311 2.869
RESID 38 (L): CA 56.366 56.366 55.298 1.068
RESID 38 (L): CB 43.656 43.656 42.484 1.171
RESID 38 (L): H 9.964 9.964 8.828 1.136
RESID 39 (M): N 119.511 119.511 127.675 -8.164
RESID 39 (M): HA 3.855 3.855 4.484 -0.629
RESID 39 (M): C 174.874 174.874 175.230 -0.356
RESID 39 (M): CA 58.789 58.789 56.838 1.951
RESID 39 (M): CB 34.405 34.405 33.041 1.364
RESID 39 (M): H 8.409 8.409 8.805 -0.396
RESID 40 (T): N 123.771 123.771 118.969 4.802
RESID 40 (T): HA 4.013 4.013 4.525 -0.512
RESID 40 (T): C 172.936 172.936 173.254 -0.318
RESID 40 (T): CA 59.869 59.869 59.231 0.638
RESID 40 (T): CB 70.587 70.587 69.228 1.359
RESID 40 (T): H 6.822 6.822 8.483 -1.661
RESID 41 (I): HA 4.249 4.249 4.107 0.142
RESID 41 (I): C 174.349 174.349 175.021 -0.672
RESID 41 (I): CA 59.757 59.757 61.792 -2.035
RESID 41 (I): CB 38.571 38.571 37.263 1.308
RESID 42 (S): N 122.113 122.113 121.274 0.839
RESID 42 (S): HA 4.647 4.647 4.494 0.153
RESID 42 (S): C 174.502 174.502 174.180 0.322
RESID 42 (S): CA 59.768 59.768 59.019 0.750
RESID 42 (S): CB 64.720 64.720 65.625 -0.905
RESID 42 (S): H 9.230 9.230 9.350 -0.120
RESID 43 (T): N 108.516 108.516 112.117 -3.601
RESID 43 (T): HA 4.807 4.807 4.872 -0.065
RESID 43 (T): C 173.812 173.812 175.164 -1.352
RESID 43 (T): CA 59.249 59.249 59.731 -0.482
RESID 43 (T): CB 73.128 73.128 72.266 0.862
RESID 43 (T): H 7.559 7.559 7.899 -0.340
RESID 44 (E): N 123.057 123.057 123.997 -0.940
RESID 44 (E): HA 3.449 3.449 4.189 -0.740
RESID 44 (E): C 178.262 178.262 178.083 0.179
RESID 44 (E): CA 59.329 59.329 59.806 -0.478
RESID 44 (E): CB 29.442 29.442 28.627 0.815
RESID 44 (E): H 9.377 9.377 9.179 0.198
RESID 45 (A): N 119.910 119.910 122.330 -2.420
RESID 45 (A): HA 4.050 4.050 4.304 -0.254
RESID 45 (A): C 180.096 180.096 179.686 0.410
RESID 45 (A): CA 55.180 55.180 55.092 0.088
RESID 45 (A): CB 18.267 18.267 18.017 0.250
RESID 45 (A): H 8.328 8.328 8.531 -0.203
RESID 46 (E): N 118.861 118.861 119.040 -0.179
RESID 46 (E): HA 3.612 3.612 3.669 -0.057
RESID 46 (E): C 177.452 177.452 178.540 -1.088
RESID 46 (E): CA 59.284 59.284 59.348 -0.064
RESID 46 (E): CB 30.513 30.513 29.462 1.051
RESID 46 (E): H 7.852 7.852 7.749 0.103
RESID 47 (Q): N 119.473 119.473 119.018 0.455
RESID 47 (Q): HA 3.687 3.687 3.839 -0.152
RESID 47 (Q): C 176.429 176.429 178.085 -1.656
RESID 47 (Q): CA 59.908 59.908 58.553 1.355
RESID 47 (Q): CB 29.976 29.976 28.062 1.913
RESID 47 (Q): H 7.054 7.054 7.763 -0.709
RESID 48 (N): N 115.182 115.182 117.504 -2.322
RESID 48 (N): HA 4.213 4.213 4.202 0.011
RESID 48 (N): C 176.986 176.986 177.426 -0.440
RESID 48 (N): CA 55.029 55.029 55.713 -0.684
RESID 48 (N): CB 37.558 37.558 38.305 -0.747
RESID 48 (N): H 8.416 8.416 8.341 0.075
RESID 49 (F): N 118.413 118.413 115.945 2.468
RESID 49 (F): HA 3.979 3.979 4.213 -0.234
RESID 49 (F): C 177.254 177.254 176.557 0.697
RESID 49 (F): CA 60.162 60.162 59.987 0.175
RESID 49 (F): CB 38.083 38.083 39.213 -1.130
RESID 49 (F): H 7.473 7.473 8.071 -0.598
RESID 50 (I): N 117.601 117.601 120.530 -2.929
RESID 50 (I): HA 3.541 3.541 3.976 -0.435
RESID 50 (I): C 176.891 176.891 176.617 0.274
RESID 50 (I): CA 59.652 59.652 61.649 -1.997
RESID 50 (I): CB 39.209 39.209 38.707 0.502
RESID 50 (I): H 7.020 7.020 7.412 -0.392
RESID 51 (I): N 114.824 114.824 116.295 -1.471
RESID 51 (I): HA 2.893 2.893 2.970 -0.077
RESID 51 (I): C 177.092 177.092 175.953 1.139
RESID 51 (I): CA 64.204 64.204 63.226 0.978
RESID 51 (I): CB 36.920 36.920 36.501 0.419
RESID 51 (I): H 7.216 7.216 7.171 0.045
RESID 52 (Q): N 116.767 116.767 117.208 -0.441
RESID 52 (Q): HA 3.770 3.770 3.939 -0.169
RESID 52 (Q): C 176.442 176.442 176.699 -0.257
RESID 52 (Q): CA 57.270 57.270 57.404 -0.134
RESID 52 (Q): CB 29.020 29.020 28.466 0.554
RESID 52 (Q): H 6.416 6.416 7.209 -0.793
RESID 53 (F): N 115.400 115.400 118.774 -3.374
RESID 53 (F): HA 4.577 4.577 4.397 0.180
RESID 53 (F): C 174.993 174.993 176.032 -1.039
RESID 53 (F): CA 56.895 56.895 59.239 -2.345
RESID 53 (F): CB 39.533 39.533 39.790 -0.257
RESID 53 (F): H 7.216 7.216 7.210 0.006
RESID 54 (L): N 118.096 118.096 119.406 -1.310
RESID 54 (L): HA 4.091 4.091 3.976 0.115
RESID 54 (L): C 175.467 175.467 176.259 -0.792
RESID 54 (L): CA 53.571 53.571 54.489 -0.918
RESID 54 (L): CB 41.707 41.707 41.580 0.128
RESID 54 (L): H 6.668 6.668 7.418 -0.750
RESID 55 (D): N 123.723 123.723 122.162 1.561
RESID 55 (D): HA 4.815 4.815 4.838 -0.023
RESID 55 (D): C 177.896 177.896 177.206 0.690
RESID 55 (D): CA 53.098 53.098 53.850 -0.752
RESID 55 (D): CB 42.662 42.662 43.113 -0.451
RESID 55 (D): H 8.687 8.687 8.619 0.068
RESID 56 (R): N 124.370 124.370 124.692 -0.322
RESID 56 (R): HA 4.310 4.310 4.000 0.310
RESID 56 (R): C 178.201 178.201 176.390 1.811
RESID 56 (R): CA 58.958 58.958 56.849 2.109
RESID 56 (R): CB 30.578 30.578 28.989 1.589
RESID 56 (R): H 8.758 8.758 8.745 0.013
RESID 57 (R): N 120.411 120.411 117.727 2.684
RESID 57 (R): HA 4.294 4.294 4.290 0.004
RESID 57 (R): C 177.064 177.064 175.954 1.110
RESID 57 (R): CA 57.532 57.532 56.743 0.789
RESID 57 (R): CB 30.692 30.692 31.785 -1.093
RESID 57 (R): H 9.150 9.150 8.020 1.130
RESID 58 (L): N 119.445 119.445 119.335 0.110
RESID 58 (L): HA 4.704 4.704 4.586 0.118
RESID 58 (L): C 176.450 176.450 175.006 1.444
RESID 58 (L): CA 54.279 54.279 53.416 0.863
RESID 58 (L): CB 43.258 43.258 43.831 -0.574
RESID 58 (L): H 8.328 8.328 7.684 0.644
RESID 59 (S): N 116.536 116.536 113.659 2.877
RESID 59 (S): HA 5.505 5.505 5.200 0.305
RESID 59 (S): C 173.263 173.263 173.093 0.170
RESID 59 (S): CA 57.199 57.199 57.019 0.180
RESID 59 (S): CB 65.064 65.064 65.190 -0.126
RESID 59 (S): H 8.470 8.470 8.466 0.003
RESID 60 (Y): N 120.274 120.274 123.290 -3.016
RESID 60 (Y): HA 4.277 4.277 4.971 -0.694
RESID 60 (Y): C 175.560 175.560 175.675 -0.115
RESID 60 (Y): CA 56.472 56.472 56.720 -0.248
RESID 60 (Y): CB 41.507 41.507 39.481 2.026
RESID 60 (Y): H 8.897 8.897 9.388 -0.491
RESID 61 (F): N 123.635 123.635 122.730 0.905
RESID 61 (F): HA 5.288 5.288 4.599 0.689
RESID 61 (F): C 175.433 175.433 175.095 0.338
RESID 61 (F): CA 61.075 61.075 60.708 0.367
RESID 61 (F): CB 40.869 40.869 39.825 1.044
RESID 61 (F): H 9.521 9.521 9.359 0.162
RESID 62 (L): N 114.382 114.382 120.983 -6.601
RESID 62 (L): HA 5.073 5.073 4.857 0.216
RESID 62 (L): C 179.521 179.521 178.026 1.495
RESID 62 (L): CA 51.783 51.783 53.573 -1.790
RESID 62 (L): CB 46.276 46.276 44.932 1.344
RESID 62 (L): H 8.394 8.394 8.252 0.142
RESID 63 (G): N 106.675 106.675 110.798 -4.123
RESID 63 (G): C 172.404 172.404 173.032 -0.628
RESID 63 (G): CA 48.393 48.393 45.805 2.588
RESID 63 (G): H 9.253 9.253 9.545 -0.292
RESID 64 (L): N 124.754 124.754 122.655 2.099
RESID 64 (L): HA 4.584 4.584 4.224 0.360
RESID 64 (L): CA 54.302 54.302 53.570 0.732
RESID 64 (L): CB 43.272 43.272 43.014 0.258
RESID 64 (L): H 6.840 6.840 8.017 -1.177
RESID 65 (R): N 124.476 124.476 127.574 -3.098
RESID 65 (R): HA 5.160 5.160 4.310 0.850
RESID 65 (R): C 174.245 174.245 174.202 0.043
RESID 65 (R): CA 54.904 54.904 54.362 0.542
RESID 65 (R): CB 34.531 34.531 32.928 1.603
RESID 65 (R): H 8.218 8.218 8.828 -0.610
RESID 66 (D): N 126.754 126.754 125.501 1.253
RESID 66 (D): HA 4.429 4.429 4.479 -0.050
RESID 66 (D): C 176.516 176.516 175.041 1.475
RESID 66 (D): CA 51.854 51.854 52.725 -0.871
RESID 66 (D): CB 39.768 39.768 43.357 -3.589
RESID 66 (D): H 8.756 8.756 8.022 0.734
RESID 67 (E): N 123.390 123.390 124.276 -0.886
RESID 67 (E): HA 3.776 3.776 4.329 -0.553
RESID 67 (E): C 175.648 175.648 175.238 0.410
RESID 67 (E): CA 58.848 58.848 55.766 3.082
RESID 67 (E): CB 30.316 30.316 31.143 -0.827
RESID 67 (E): H 8.488 8.488 8.508 -0.020
RESID 68 (N): N 114.882 114.882 122.268 -7.386
RESID 68 (N): HA 4.664 4.664 4.275 0.389
RESID 68 (N): C 174.482 174.482 173.797 0.685
RESID 68 (N): CA 52.914 52.914 54.158 -1.244
RESID 68 (N): CB 39.412 39.412 37.858 1.554
RESID 68 (N): H 8.336 8.336 9.032 -0.696
RESID 69 (A): N 118.915 118.915 116.745 2.170
RESID 69 (A): HA 3.874 3.874 4.025 -0.151
RESID 69 (A): C 177.082 177.082 177.047 0.035
RESID 69 (A): CA 53.632 53.632 53.376 0.256
RESID 69 (A): CB 17.171 17.171 17.258 -0.087
RESID 69 (A): H 7.444 7.444 8.806 -1.362
RESID 70 (K): N 117.439 117.439 120.685 -3.246
RESID 70 (K): HA 4.318 4.318 4.227 0.091
RESID 70 (K): C 177.726 177.726 178.082 -0.356
RESID 70 (K): CA 55.423 55.423 56.319 -0.896
RESID 70 (K): CB 32.736 32.736 33.099 -0.363
RESID 70 (K): H 7.925 7.925 8.628 -0.703
RESID 71 (G): C 175.127 175.127 173.800 1.327
RESID 71 (G): CA 45.674 45.674 45.637 0.037
RESID 72 (Q): N 124.084 124.084 119.985 4.099
RESID 72 (Q): HA 4.391 4.391 4.192 0.199
RESID 72 (Q): C 174.283 174.283 175.419 -1.136
RESID 72 (Q): CA 53.157 53.157 53.413 -0.256
RESID 72 (Q): CB 27.633 27.633 27.353 0.280
RESID 72 (Q): H 7.749 7.749 7.812 -0.063
RESID 73 (W): N 121.803 121.803 127.364 -5.561
RESID 73 (W): HA 3.905 3.905 4.242 -0.338
RESID 73 (W): C 175.776 175.776 175.759 0.017
RESID 73 (W): CA 56.821 56.821 57.766 -0.945
RESID 73 (W): CB 28.876 28.876 28.560 0.316
RESID 73 (W): H 6.599 6.599 7.794 -1.195
RESID 74 (R): N 119.549 119.549 119.508 0.041
RESID 74 (R): HA 4.706 4.706 4.901 -0.195
RESID 74 (R): C 176.980 176.980 175.705 1.275
RESID 74 (R): CA 54.333 54.333 54.175 0.158
RESID 74 (R): CB 34.623 34.623 32.997 1.626
RESID 74 (R): H 8.443 8.443 7.742 0.701
RESID 75 (W): N 125.690 125.690 123.786 1.904
RESID 75 (W): HA 5.427 5.427 5.224 0.203
RESID 75 (W): C 180.474 180.474 178.373 2.101
RESID 75 (W): CA 55.766 55.766 57.690 -1.924
RESID 75 (W): CB 31.030 31.030 30.309 0.721
RESID 75 (W): H 9.052 9.052 8.789 0.263
RESID 76 (V): HA 4.278 4.278 4.094 0.184
RESID 76 (V): C 175.431 175.431 175.725 -0.294
RESID 76 (V): CA 64.564 64.564 64.324 0.240
RESID 76 (V): CB 32.369 32.369 32.060 0.309
RESID 77 (D): N 119.941 119.941 118.132 1.809
RESID 77 (D): HA 3.978 3.978 4.762 -0.784
RESID 77 (D): C 176.293 176.293 176.492 -0.199
RESID 77 (D): CA 52.759 52.759 52.962 -0.203
RESID 77 (D): CB 40.410 40.410 40.456 -0.046
RESID 77 (D): H 8.004 8.004 8.472 -0.468
RESID 78 (Q): N 109.962 109.962 115.441 -5.479
RESID 78 (Q): HA 4.125 4.125 4.050 0.075
RESID 78 (Q): C 176.387 176.387 175.386 1.001
RESID 78 (Q): CA 57.792 57.792 57.548 0.243
RESID 78 (Q): CB 26.101 26.101 27.352 -1.251
RESID 78 (Q): H 8.124 8.124 8.342 -0.218
RESID 79 (T): N 121.656 121.656 119.746 1.910
RESID 79 (T): HA 4.250 4.250 4.512 -0.262
RESID 79 (T): C 172.901 172.901 172.917 -0.016
RESID 79 (T): CA 63.165 63.165 63.614 -0.449
RESID 79 (T): CB 69.427 69.427 69.011 0.416
RESID 79 (T): H 8.172 8.172 8.312 -0.140
RESID 80 (P): HA 4.522 4.522 4.517 0.005
RESID 80 (P): C 176.940 176.940 176.594 0.346
RESID 80 (P): CA 63.688 63.688 62.975 0.713
RESID 80 (P): CB 32.187 32.187 32.453 -0.266
RESID 81 (F): N 125.403 125.403 124.204 1.199
RESID 81 (F): HA 4.909 4.909 4.684 0.225
RESID 81 (F): C 174.853 174.853 175.408 -0.555
RESID 81 (F): CA 58.353 58.353 58.910 -0.557
RESID 81 (F): CB 40.019 40.019 39.956 0.063
RESID 81 (F): H 9.015 9.015 8.661 0.354
RESID 82 (N): N 129.264 129.264 126.965 2.299
RESID 82 (N): HA 5.055 5.055 4.842 0.213
RESID 82 (N): C 173.643 173.643 173.675 -0.032
RESID 82 (N): CA 48.803 48.803 50.652 -1.849
RESID 82 (N): CB 39.495 39.495 39.071 0.424
RESID 82 (N): H 8.985 8.985 8.280 0.705
RESID 83 (P): HA 4.003 4.003 4.148 -0.145
RESID 83 (P): C 177.123 177.123 177.514 -0.391
RESID 83 (P): CA 63.785 63.785 64.752 -0.967
RESID 83 (P): CB 32.514 32.514 31.929 0.585
RESID 84 (R): N 114.801 114.801 115.795 -0.994
RESID 84 (R): HA 4.323 4.323 4.267 0.056
RESID 84 (R): C 176.890 176.890 176.232 0.658
RESID 84 (R): CA 56.003 56.003 56.319 -0.316
RESID 84 (R): CB 30.158 30.158 30.081 0.077
RESID 84 (R): H 7.697 7.697 8.205 -0.508
RESID 85 (R): N 123.958 123.958 118.966 4.992
RESID 85 (R): HA 4.305 4.305 3.867 0.438
RESID 85 (R): C 173.017 173.017 173.840 -0.823
RESID 85 (R): CA 53.809 53.809 54.833 -1.024
RESID 85 (R): CB 30.040 30.040 30.951 -0.910
RESID 85 (R): H 7.596 7.596 7.320 0.276
RESID 86 (V): N 110.039 110.039 121.698 -11.659
RESID 86 (V): HA 3.799 3.799 3.676 0.123
RESID 86 (V): CA 58.266 58.266 61.071 -2.805
RESID 86 (V): CB 34.226 34.226 31.934 2.292
RESID 86 (V): H 6.570 6.570 7.376 -0.806
RESID 87 (F): HA 4.322 4.322 4.249 0.073
RESID 87 (F): C 173.471 173.471 174.556 -1.085
RESID 87 (F): CA 55.377 55.377 55.753 -0.376
RESID 87 (F): CB 37.384 37.384 36.010 1.374
RESID 88 (W): N 118.538 118.538 122.906 -4.368
RESID 88 (W): HA 4.802 4.802 4.548 0.254
RESID 88 (W): C 179.297 179.297 177.622 1.675
RESID 88 (W): CA 57.237 57.237 57.680 -0.443
RESID 88 (W): CB 31.550 31.550 30.169 1.381
RESID 88 (W): H 6.633 6.633 7.771 -1.138
RESID 89 (H): N 122.693 122.693 121.238 1.455
RESID 89 (H): HA 4.371 4.371 4.392 -0.021
RESID 89 (H): C 175.621 175.621 175.484 0.137
RESID 89 (H): CA 58.121 58.121 59.064 -0.943
RESID 89 (H): CB 32.712 32.712 30.664 2.048
RESID 89 (H): H 9.473 9.473 9.132 0.341
RESID 90 (K): N 120.826 120.826 115.650 5.176
RESID 90 (K): HA 4.111 4.111 4.269 -0.158
RESID 90 (K): C 177.228 177.228 174.697 2.531
RESID 90 (K): CA 58.242 58.242 56.925 1.317
RESID 90 (K): CB 32.482 32.482 32.606 -0.124
RESID 90 (K): H 8.741 8.741 8.211 0.530
RESID 91 (N): N 117.166 117.166 117.746 -0.580
RESID 91 (N): HA 4.316 4.316 4.762 -0.446
RESID 91 (N): C 173.391 173.391 174.432 -1.041
RESID 91 (N): CA 55.335 55.335 53.326 2.009
RESID 91 (N): CB 37.385 37.385 39.934 -2.549
RESID 91 (N): H 8.906 8.906 8.564 0.342
RESID 92 (E): N 116.991 116.991 121.623 -4.632
RESID 92 (E): HA 4.287 4.287 4.474 -0.187
RESID 92 (E): C 173.188 173.188 174.987 -1.799
RESID 92 (E): CA 53.271 53.271 54.547 -1.276
RESID 92 (E): CB 30.454 30.454 29.643 0.811
RESID 92 (E): H 7.738 7.738 8.247 -0.509
RESID 95 (N): HA 4.644 4.644 4.841 -0.197
RESID 95 (N): C 175.699 175.699 175.715 -0.016
RESID 95 (N): CA 53.459 53.459 53.304 0.155
RESID 95 (N): CB 38.725 38.725 40.013 -1.288
RESID 96 (S): N 116.489 116.489 114.736 1.753
RESID 96 (S): HA 4.405 4.405 4.613 -0.208
RESID 96 (S): C 174.831 174.831 173.869 0.962
RESID 96 (S): CA 58.753 58.753 57.897 0.856
RESID 96 (S): CB 64.216 64.216 64.122 0.094
RESID 96 (S): H 8.118 8.118 7.843 0.275
RESID 97 (Q): N 121.023 121.023 121.148 -0.125
RESID 97 (Q): HA 4.252 4.252 4.394 -0.142
RESID 97 (Q): C 176.063 176.063 175.399 0.664
RESID 97 (Q): CA 55.957 55.957 54.403 1.554
RESID 97 (Q): CB 29.528 29.528 30.109 -0.581
RESID 97 (Q): H 8.371 8.371 8.235 0.136
RESID 98 (G): N 110.498 110.498 108.263 2.235
RESID 98 (G): C 172.460 172.460 174.810 -2.350
RESID 98 (G): CA 44.936 44.936 45.591 -0.655
RESID 98 (G): H 8.080 8.080 8.189 -0.109
RESID 99 (E): N 119.919 119.919 121.680 -1.761
RESID 99 (E): HA 4.271 4.271 3.956 0.315
RESID 99 (E): C 176.605 176.605 174.834 1.771
RESID 99 (E): CA 56.508 56.508 57.037 -0.529
RESID 99 (E): CB 29.469 29.469 27.938 1.531
RESID 99 (E): H 8.004 8.004 9.095 -1.091
RESID 100 (N): HA 5.280 5.280 4.944 0.336
RESID 100 (N): CA 53.381 53.381 51.581 1.800
RESID 100 (N): CB 41.917 41.917 41.528 0.389
RESID 101 (C): N 121.118 121.118 117.612 3.506
RESID 101 (C): HA 5.490 5.490 5.148 0.342
RESID 101 (C): CA 59.338 59.338 58.204 1.134
RESID 101 (C): CB 43.778 43.778 30.401 13.377
RESID 101 (C): H 9.707 9.707 8.346 1.361
RESID 102 (V): HA 5.186 5.186 4.882 0.304
RESID 102 (V): C 175.530 175.530 174.563 0.967
RESID 102 (V): CA 63.033 63.033 61.616 1.417
RESID 102 (V): CB 35.154 35.154 32.401 2.753
RESID 103 (V): N 115.890 115.890 118.654 -2.764
RESID 103 (V): HA 5.348 5.348 4.828 0.520
RESID 103 (V): C 175.136 175.136 174.307 0.829
RESID 103 (V): CA 57.737 57.737 59.299 -1.562
RESID 103 (V): CB 35.134 35.134 35.297 -0.163
RESID 103 (V): H 8.698 8.698 8.789 -0.091
RESID 104 (L): N 124.477 124.477 125.581 -1.104
RESID 104 (L): HA 4.976 4.976 5.062 -0.086
RESID 104 (L): C 176.248 176.248 175.978 0.270
RESID 104 (L): CA 54.993 54.993 54.883 0.110
RESID 104 (L): CB 44.842 44.842 42.171 2.671
RESID 104 (L): H 9.453 9.453 9.114 0.339
RESID 105 (V): N 123.109 123.109 125.247 -2.138
RESID 105 (V): HA 5.015 5.015 4.805 0.210
RESID 105 (V): C 173.635 173.635 173.701 -0.066
RESID 105 (V): CA 61.233 61.233 59.276 1.957
RESID 105 (V): CB 36.634 36.634 35.935 0.699
RESID 105 (V): H 9.477 9.477 8.752 0.725
RESID 106 (Y): N 136.491 136.491 129.316 7.175
RESID 106 (Y): HA 4.465 4.465 4.248 0.217
RESID 106 (Y): C 175.009 175.009 173.728 1.281
RESID 106 (Y): CA 57.049 57.049 58.017 -0.968
RESID 106 (Y): CB 37.951 37.951 37.333 0.618
RESID 106 (Y): H 9.509 9.509 8.041 1.468
RESID 107 (N): N 124.433 124.433 124.407 0.026
RESID 107 (N): HA 4.550 4.550 4.870 -0.320
RESID 107 (N): C 173.919 173.919 174.348 -0.429
RESID 107 (N): CA 52.609 52.609 51.827 0.782
RESID 107 (N): CB 41.010 41.010 41.641 -0.631
RESID 107 (N): H 8.329 8.329 8.544 -0.215
RESID 108 (Q): N 119.681 119.681 122.647 -2.966
RESID 108 (Q): HA 3.654 3.654 3.912 -0.258
RESID 108 (Q): C 175.060 175.060 174.752 0.308
RESID 108 (Q): CA 57.606 57.606 56.529 1.077
RESID 108 (Q): CB 26.264 26.264 27.033 -0.769
RESID 108 (Q): H 8.558 8.558 8.846 -0.288
RESID 109 (D): N 109.712 109.712 110.738 -1.026
RESID 109 (D): HA 3.977 3.977 3.861 0.116
RESID 109 (D): C 174.354 174.354 174.473 -0.119
RESID 109 (D): CA 55.199 55.199 54.873 0.326
RESID 109 (D): CB 40.026 40.026 39.506 0.520
RESID 109 (D): H 8.199 8.199 8.520 -0.321
RESID 110 (K): N 115.590 115.590 113.983 1.607
RESID 110 (K): HA 4.552 4.552 4.393 0.159
RESID 110 (K): C 174.674 174.674 174.811 -0.137
RESID 110 (K): CA 55.469 55.469 54.146 1.323
RESID 110 (K): CB 35.589 35.589 35.153 0.436
RESID 110 (K): H 7.081 7.081 6.893 0.188
RESID 111 (W): N 122.248 122.248 123.476 -1.228
RESID 111 (W): HA 5.073 5.073 5.000 0.073
RESID 111 (W): C 175.920 175.920 176.625 -0.705
RESID 111 (W): CA 57.189 57.189 58.232 -1.043
RESID 111 (W): CB 30.869 30.869 29.997 0.872
RESID 111 (W): H 8.650 8.650 8.577 0.073
RESID 112 (A): N 124.184 124.184 124.657 -0.473
RESID 112 (A): HA 4.168 4.168 4.583 -0.415
RESID 112 (A): C 174.995 174.995 175.412 -0.417
RESID 112 (A): CA 52.315 52.315 51.974 0.341
RESID 112 (A): CB 16.882 16.882 21.875 -4.993
RESID 112 (A): H 8.790 8.790 9.009 -0.219
RESID 113 (W): N 118.725 118.725 119.630 -0.905
RESID 113 (W): HA 6.156 6.156 5.584 0.572
RESID 113 (W): C 177.471 177.471 176.396 1.075
RESID 113 (W): CA 54.615 54.615 54.110 0.505
RESID 113 (W): CB 32.374 32.374 28.916 3.458
RESID 113 (W): H 8.969 8.969 8.083 0.886
RESID 114 (N): N 120.479 120.479 121.635 -1.156
RESID 114 (N): HA 5.490 5.490 5.078 0.412
RESID 114 (N): C 174.708 174.708 173.913 0.795
RESID 114 (N): CA 51.758 51.758 52.644 -0.886
RESID 114 (N): CB 42.018 42.018 41.827 0.191
RESID 114 (N): H 9.518 9.518 8.701 0.817
RESID 115 (D): N 118.209 118.209 124.617 -6.408
RESID 115 (D): HA 5.871 5.871 4.817 1.054
RESID 115 (D): C 174.291 174.291 174.504 -0.213
RESID 115 (D): CA 52.187 52.187 54.469 -2.282
RESID 115 (D): CB 40.504 40.504 42.039 -1.535
RESID 115 (D): H 8.563 8.563 8.954 -0.391
RESID 116 (V): N 118.669 118.669 124.816 -6.147
RESID 116 (V): HA 4.895 4.895 4.508 0.387
RESID 116 (V): C 172.334 172.334 173.730 -1.396
RESID 116 (V): CA 58.281 58.281 58.078 0.203
RESID 116 (V): CB 34.333 34.333 35.132 -0.799
RESID 116 (V): H 9.369 9.369 8.955 0.414
RESID 117 (P): HA 4.934 4.934 4.421 0.513
RESID 117 (P): CA 63.076 63.076 63.326 -0.250
RESID 117 (P): CB 32.359 32.359 31.511 0.848
RESID 118 (C): HA 4.450 4.450 4.494 -0.044
RESID 118 (C): C 175.583 175.583 175.587 -0.004
RESID 118 (C): CA 58.904 58.904 60.858 -1.954
RESID 118 (C): CB 43.841 43.841 26.326 17.515
RESID 119 (N): N 117.251 117.251 116.150 1.101
RESID 119 (N): HA 4.913 4.913 4.729 0.184
RESID 119 (N): C 174.849 174.849 174.225 0.624
RESID 119 (N): CA 53.142 53.142 53.442 -0.300
RESID 119 (N): CB 37.076 37.076 38.888 -1.812
RESID 119 (N): H 8.411 8.411 8.352 0.059
RESID 120 (F): N 123.415 123.415 122.379 1.036
RESID 120 (F): HA 4.546 4.546 4.613 -0.067
RESID 120 (F): C 173.156 173.156 174.515 -1.359
RESID 120 (F): CA 58.360 58.360 57.361 0.999
RESID 120 (F): CB 40.449 40.449 40.919 -0.470
RESID 120 (F): H 8.097 8.097 8.117 -0.020
RESID 121 (E): N 119.143 119.143 126.490 -7.347
RESID 121 (E): HA 4.553 4.553 4.274 0.279
RESID 121 (E): C 174.732 174.732 174.558 0.174
RESID 121 (E): CA 54.588 54.588 56.720 -2.132
RESID 121 (E): CB 30.420 30.420 29.268 1.152
RESID 121 (E): H 7.012 7.012 8.386 -1.374
RESID 122 (A): N 125.793 125.793 127.994 -2.201
RESID 122 (A): HA 4.471 4.471 4.542 -0.071
RESID 122 (A): C 177.616 177.616 175.532 2.084
RESID 122 (A): CA 51.243 51.243 50.656 0.587
RESID 122 (A): CB 20.602 20.602 22.367 -1.765
RESID 122 (A): H 8.441 8.441 9.046 -0.605
RESID 123 (S): N 115.420 115.420 114.435 0.985
RESID 123 (S): HA 4.522 4.522 5.431 -0.909
RESID 123 (S): C 172.514 172.514 174.801 -2.287
RESID 123 (S): CA 60.661 60.661 57.160 3.501
RESID 123 (S): CB 62.943 62.943 64.186 -1.243
RESID 123 (S): H 7.716 7.716 8.228 -0.512
RESID 124 (R): N 112.529 112.529 116.102 -3.573
RESID 124 (R): HA 5.490 5.490 5.197 0.293
RESID 124 (R): C 173.779 173.779 174.317 -0.538
RESID 124 (R): CA 55.939 55.939 55.160 0.779
RESID 124 (R): CB 31.925 31.925 34.056 -2.131
RESID 124 (R): H 8.840 8.840 9.096 -0.256
RESID 125 (I): N 116.525 116.525 118.911 -2.386
RESID 125 (I): HA 4.718 4.718 5.091 -0.373
RESID 125 (I): C 175.656 175.656 175.123 0.533
RESID 125 (I): CA 60.836 60.836 58.380 2.456
RESID 125 (I): CB 41.558 41.558 40.258 1.300
RESID 125 (I): H 6.989 6.989 8.038 -1.049
RESID 126 (C): N 123.910 123.910 126.751 -2.841
RESID 126 (C): HA 5.570 5.570 5.162 0.408
RESID 126 (C): C 173.662 173.662 173.632 0.030
RESID 126 (C): CA 51.840 51.840 58.043 -6.203
RESID 126 (C): CB 39.141 39.141 30.353 8.788
RESID 126 (C): H 8.288 8.288 9.093 -0.805
RESID 127 (K): N 124.170 124.170 125.161 -0.991
RESID 127 (K): HA 5.619 5.619 5.622 -0.003
RESID 127 (K): C 174.637 174.637 174.580 0.057
RESID 127 (K): CA 55.235 55.235 54.811 0.424
RESID 127 (K): CB 38.518 38.518 36.045 2.473
RESID 127 (K): H 9.681 9.681 9.447 0.234
RESID 128 (I): N 129.226 129.226 124.916 4.310
RESID 128 (I): HA 4.900 4.900 4.654 0.246
RESID 128 (I): C 172.463 172.463 172.582 -0.119
RESID 128 (I): CA 58.384 58.384 57.349 1.034
RESID 128 (I): CB 43.888 43.888 42.214 1.674
RESID 128 (I): H 9.205 9.205 9.053 0.152
RESID 129 (P): HA 4.991 4.991 4.411 0.580
RESID 129 (P): C 177.954 177.954 176.528 1.426
RESID 129 (P): CA 62.624 62.624 62.592 0.032
RESID 129 (P): CB 32.501 32.501 32.155 0.346
RESID 130 (G): N 110.745 110.745 107.526 3.219
RESID 130 (G): C 175.022 175.022 175.098 -0.076
RESID 130 (G): CA 46.256 46.256 45.408 0.848
RESID 130 (G): H 8.673 8.673 8.062 0.611
RESID 131 (T): N 112.246 112.246 117.532 -5.286
RESID 131 (T): HA 4.427 4.427 4.343 0.084
RESID 131 (T): C 175.259 175.259 175.784 -0.525
RESID 131 (T): CA 61.500 61.500 62.601 -1.101
RESID 131 (T): CB 69.998 69.998 68.024 1.974
RESID 131 (T): H 7.870 7.870 7.921 -0.051
RESID 132 (T): N 116.455 116.455 116.907 -0.452
RESID 132 (T): HA 4.281 4.281 4.040 0.241
RESID 132 (T): C 174.867 174.867 175.366 -0.499
RESID 132 (T): CA 62.453 62.453 64.865 -2.412
RESID 132 (T): CB 69.868 69.868 68.360 1.508
RESID 132 (T): H 8.120 8.120 7.542 0.578
RESID 133 (L): N 124.001 124.001 118.360 5.641
RESID 133 (L): HA 4.262 4.262 4.146 0.116
RESID 133 (L): C 177.365 177.365 177.564 -0.199
RESID 133 (L): CA 55.747 55.747 56.101 -0.354
RESID 133 (L): CB 42.322 42.322 41.783 0.539
RESID 133 (L): H 8.117 8.117 7.535 0.582
RESID 134 (N): N 119.222 119.222 117.104 2.118
RESID 134 (N): HA 4.621 4.621 4.693 -0.072
RESID 134 (N): C 175.725 175.725 176.033 -0.308
RESID 134 (N): CA 53.625 53.625 55.281 -1.656
RESID 134 (N): CB 38.836 38.836 39.286 -0.450
RESID 134 (N): H 8.325 8.325 7.460 0.865
RESID 135 (A): N 123.649 123.649 121.960 1.689
RESID 135 (A): HA 4.129 4.129 4.619 -0.490
RESID 135 (A): C 179.061 179.061 177.488 1.573
RESID 135 (A): CA 53.932 53.932 51.735 2.197
RESID 135 (A): CB 18.939 18.939 18.310 0.629
RESID 135 (A): H 8.205 8.205 8.054 0.151
RESID 136 (E): N 119.187 119.187 119.834 -0.647
RESID 136 (E): HA 4.205 4.205 4.076 0.129
RESID 136 (E): C 177.504 177.504 178.458 -0.954
RESID 136 (E): CA 57.879 57.879 59.345 -1.466
RESID 136 (E): CB 29.646 29.646 28.810 0.836
RESID 136 (E): H 8.349 8.349 8.236 0.113
RESID 137 (N): N 118.988 118.988 118.040 0.948
RESID 137 (N): HA 4.637 4.637 4.605 0.032
RESID 137 (N): C 176.785 176.785 177.234 -0.449
RESID 137 (N): CA 54.474 54.474 55.186 -0.712
RESID 137 (N): CB 38.709 38.709 38.402 0.307
RESID 137 (N): H 8.259 8.259 8.255 0.004
RESID 138 (L): N 121.438 121.438 121.308 0.130
RESID 138 (L): HA 4.135 4.135 4.032 0.103
RESID 138 (L): C 178.872 178.872 178.034 0.838
RESID 138 (L): CA 56.927 56.927 57.777 -0.850
RESID 138 (L): CB 42.001 42.001 42.139 -0.138
RESID 138 (L): H 8.084 8.084 7.762 0.322
RESID 139 (Y): N 120.558 120.558 117.413 3.145
RESID 139 (Y): HA 4.286 4.286 4.249 0.037
RESID 139 (Y): C 177.587 177.587 176.806 0.781
RESID 139 (Y): CA 60.145 60.145 60.478 -0.334
RESID 139 (Y): CB 38.366 38.366 38.863 -0.497
RESID 139 (Y): H 8.130 8.130 8.238 -0.108
RESID 140 (F): N 120.508 120.508 118.662 1.846
RESID 140 (F): HA 4.355 4.355 4.110 0.245
RESID 140 (F): C 177.425 177.425 176.821 0.604
RESID 140 (F): CA 59.630 59.630 60.151 -0.521
RESID 140 (F): CB 39.252 39.252 39.656 -0.404
RESID 140 (F): H 8.275 8.275 7.795 0.480
RESID 141 (Q): N 119.274 119.274 118.136 1.138
RESID 141 (Q): HA 4.113 4.113 4.310 -0.197
RESID 141 (Q): C 176.976 176.976 175.615 1.361
RESID 141 (Q): CA 57.363 57.363 56.007 1.356
RESID 141 (Q): CB 29.028 29.028 28.630 0.398
RESID 141 (Q): H 8.250 8.250 7.820 0.430
N HA C CA CB H
RESID 3 (C): 0.063 0.283 -0.820 -4.470 10.888 -0.068
RESID 5 (I): ----- -0.102 0.434 -0.080 0.223 -----
RESID 6 (D): -0.810 -0.180 ----- ----- ----- 0.268
RESID 7 (W): -1.234 0.013 0.605 0.897 -0.496 0.644
RESID 8 (R): -5.780 0.396 0.460 -0.713 1.592 0.636
RESID 9 (A): -3.199 0.795 0.514 -0.010 3.080 0.565
RESID 10 (F): -6.630 -0.637 -0.319 0.813 -0.718 -1.036
RESID 11 (Q): 1.734 -0.167 0.430 -0.951 -1.122 0.109
RESID 12 (S): -1.439 -0.247 0.646 1.714 -2.731 -0.018
RESID 13 (N): -1.185 0.291 1.420 0.024 1.145 0.322
RESID 14 (C): 1.129 0.638 1.212 -4.063 14.179 -0.031
RESID 15 (Y): 1.093 0.211 1.554 1.759 3.325 0.676
RESID 16 (F): -2.450 0.000 -0.231 -0.423 -1.825 -0.783
RESID 17 (P): ----- 0.578 0.304 -0.393 0.429 -----
RESID 18 (L): 3.901 -0.206 1.477 1.921 0.404 0.602
RESID 19 (T): -1.960 0.256 1.449 1.487 0.871 -0.266
RESID 20 (D): -0.233 -0.047 -0.722 -0.589 -1.428 0.885
RESID 21 (N): -1.704 -0.075 1.713 -1.139 0.417 -0.419
RESID 22 (K): -0.956 -0.129 0.865 1.132 2.107 -0.064
RESID 23 (T): -5.466 0.673 2.884 1.181 1.830 -0.075
RESID 24 (W): 3.189 -0.853 1.177 1.814 1.228 0.346
RESID 25 (A): -0.661 0.011 2.210 0.594 0.203 1.791
RESID 26 (E): -1.388 0.087 0.713 -0.652 1.489 -0.595
RESID 27 (S): 5.277 -0.218 -2.231 1.131 -0.502 0.141
RESID 28 (E): 3.585 0.401 0.051 -0.331 -2.040 0.391
RESID 29 (R): 0.909 -0.053 0.930 0.508 -0.209 0.139
RESID 30 (N): 1.812 -0.156 2.206 2.199 0.949 -0.329
RESID 31 (C): -0.846 -0.292 2.063 -2.262 6.085 0.591
RESID 32 (S): 5.578 0.199 2.276 0.733 0.196 0.210
RESID 33 (G): 1.755 ----- -0.078 0.001 ----- 0.137
RESID 34 (M): -2.214 -0.031 -0.426 -0.135 0.986 -0.796
RESID 35 (G): -1.183 ----- -0.578 0.322 ----- -0.038
RESID 36 (A): 0.811 0.254 -1.028 -1.488 3.503 0.276
RESID 37 (H): -3.868 -0.118 1.265 -0.652 0.342 -0.921
RESID 38 (L): -0.768 0.369 2.869 1.068 1.171 1.136
RESID 39 (M): -8.164 -0.629 -0.356 1.951 1.364 -0.396
RESID 40 (T): 4.802 -0.512 -0.318 0.638 1.359 -1.661
RESID 41 (I): ----- 0.142 -0.672 -2.035 1.308 -----
RESID 42 (S): 0.839 0.153 0.322 0.750 -0.905 -0.120
RESID 43 (T): -3.601 -0.065 -1.352 -0.482 0.862 -0.340
RESID 44 (E): -0.940 -0.740 0.179 -0.478 0.815 0.198
RESID 45 (A): -2.420 -0.254 0.410 0.088 0.250 -0.203
RESID 46 (E): -0.179 -0.057 -1.088 -0.064 1.051 0.103
RESID 47 (Q): 0.455 -0.152 -1.656 1.355 1.913 -0.709
RESID 48 (N): -2.322 0.011 -0.440 -0.684 -0.747 0.075
RESID 49 (F): 2.468 -0.234 0.697 0.175 -1.130 -0.598
RESID 50 (I): -2.929 -0.435 0.274 -1.997 0.502 -0.392
RESID 51 (I): -1.471 -0.077 1.139 0.978 0.419 0.045
RESID 52 (Q): -0.441 -0.169 -0.257 -0.134 0.554 -0.793
RESID 53 (F): -3.374 0.180 -1.039 -2.345 -0.257 0.006
RESID 54 (L): -1.310 0.115 -0.792 -0.918 0.128 -0.750
RESID 55 (D): 1.561 -0.023 0.690 -0.752 -0.451 0.068
RESID 56 (R): -0.322 0.310 1.811 2.109 1.589 0.013
RESID 57 (R): 2.684 0.004 1.110 0.789 -1.093 1.130
RESID 58 (L): 0.110 0.118 1.444 0.863 -0.574 0.644
RESID 59 (S): 2.877 0.305 0.170 0.180 -0.126 0.003
RESID 60 (Y): -3.016 -0.694 -0.115 -0.248 2.026 -0.491
RESID 61 (F): 0.905 0.689 0.338 0.367 1.044 0.162
RESID 62 (L): -6.601 0.216 1.495 -1.790 1.344 0.142
RESID 63 (G): -4.123 ----- -0.628 2.588 ----- -0.292
RESID 64 (L): 2.099 0.360 ----- 0.732 0.258 -1.177
RESID 65 (R): -3.098 0.850 0.043 0.542 1.603 -0.610
RESID 66 (D): 1.253 -0.050 1.475 -0.871 -3.589 0.734
RESID 67 (E): -0.886 -0.553 0.410 3.082 -0.827 -0.020
RESID 68 (N): -7.386 0.389 0.685 -1.244 1.554 -0.696
RESID 69 (A): 2.170 -0.151 0.035 0.256 -0.087 -1.362
RESID 70 (K): -3.246 0.091 -0.356 -0.896 -0.363 -0.703
RESID 71 (G): ----- ----- 1.327 0.037 ----- -----
RESID 72 (Q): 4.099 0.199 -1.136 -0.256 0.280 -0.063
RESID 73 (W): -5.561 -0.338 0.017 -0.945 0.316 -1.195
RESID 74 (R): 0.041 -0.195 1.275 0.158 1.626 0.701
RESID 75 (W): 1.904 0.203 2.101 -1.924 0.721 0.263
RESID 76 (V): ----- 0.184 -0.294 0.240 0.309 -----
RESID 77 (D): 1.809 -0.784 -0.199 -0.203 -0.046 -0.468
RESID 78 (Q): -5.479 0.075 1.001 0.243 -1.251 -0.218
RESID 79 (T): 1.910 -0.262 -0.016 -0.449 0.416 -0.140
RESID 80 (P): ----- 0.005 0.346 0.713 -0.266 -----
RESID 81 (F): 1.199 0.225 -0.555 -0.557 0.063 0.354
RESID 82 (N): 2.299 0.213 -0.032 -1.849 0.424 0.705
RESID 83 (P): ----- -0.145 -0.391 -0.967 0.585 -----
RESID 84 (R): -0.994 0.056 0.658 -0.316 0.077 -0.508
RESID 85 (R): 4.992 0.438 -0.823 -1.024 -0.910 0.276
RESID 86 (V): -11.659 0.123 ----- -2.805 2.292 -0.806
RESID 87 (F): ----- 0.073 -1.085 -0.376 1.374 -----
RESID 88 (W): -4.368 0.254 1.675 -0.443 1.381 -1.138
RESID 89 (H): 1.455 -0.021 0.137 -0.943 2.048 0.341
RESID 90 (K): 5.176 -0.158 2.531 1.317 -0.124 0.530
RESID 91 (N): -0.580 -0.446 -1.041 2.009 -2.549 0.342
RESID 92 (E): -4.632 -0.187 -1.799 -1.276 0.811 -0.509
RESID 95 (N): ----- -0.197 -0.016 0.155 -1.288 -----
RESID 96 (S): 1.753 -0.208 0.962 0.856 0.094 0.275
RESID 97 (Q): -0.125 -0.142 0.664 1.554 -0.581 0.136
RESID 98 (G): 2.235 ----- -2.350 -0.655 ----- -0.109
RESID 99 (E): -1.761 0.315 1.771 -0.529 1.531 -1.091
RESID 100 (N): ----- 0.336 ----- 1.800 0.389 -----
RESID 101 (C): 3.506 0.342 ----- 1.134 13.377 1.361
RESID 102 (V): ----- 0.304 0.967 1.417 2.753 -----
RESID 103 (V): -2.764 0.520 0.829 -1.562 -0.163 -0.091
RESID 104 (L): -1.104 -0.086 0.270 0.110 2.671 0.339
RESID 105 (V): -2.138 0.210 -0.066 1.957 0.699 0.725
RESID 106 (Y): 7.175 0.217 1.281 -0.968 0.618 1.468
RESID 107 (N): 0.026 -0.320 -0.429 0.782 -0.631 -0.215
RESID 108 (Q): -2.966 -0.258 0.308 1.077 -0.769 -0.288
RESID 109 (D): -1.026 0.116 -0.119 0.326 0.520 -0.321
RESID 110 (K): 1.607 0.159 -0.137 1.323 0.436 0.188
RESID 111 (W): -1.228 0.073 -0.705 -1.043 0.872 0.073
RESID 112 (A): -0.473 -0.415 -0.417 0.341 -4.993 -0.219
RESID 113 (W): -0.905 0.572 1.075 0.505 3.458 0.886
RESID 114 (N): -1.156 0.412 0.795 -0.886 0.191 0.817
RESID 115 (D): -6.408 1.054 -0.213 -2.282 -1.535 -0.391
RESID 116 (V): -6.147 0.387 -1.396 0.203 -0.799 0.414
RESID 117 (P): ----- 0.513 ----- -0.250 0.848 -----
RESID 118 (C): ----- -0.044 -0.004 -1.954 17.515 -----
RESID 119 (N): 1.101 0.184 0.624 -0.300 -1.812 0.059
RESID 120 (F): 1.036 -0.067 -1.359 0.999 -0.470 -0.020
RESID 121 (E): -7.347 0.279 0.174 -2.132 1.152 -1.374
RESID 122 (A): -2.201 -0.071 2.084 0.587 -1.765 -0.605
RESID 123 (S): 0.985 -0.909 -2.287 3.501 -1.243 -0.512
RESID 124 (R): -3.573 0.293 -0.538 0.779 -2.131 -0.256
RESID 125 (I): -2.386 -0.373 0.533 2.456 1.300 -1.049
RESID 126 (C): -2.841 0.408 0.030 -6.203 8.788 -0.805
RESID 127 (K): -0.991 -0.003 0.057 0.424 2.473 0.234
RESID 128 (I): 4.310 0.246 -0.119 1.034 1.674 0.152
RESID 129 (P): ----- 0.580 1.426 0.032 0.346 -----
RESID 130 (G): 3.219 ----- -0.076 0.848 ----- 0.611
RESID 131 (T): -5.286 0.084 -0.525 -1.101 1.974 -0.051
RESID 132 (T): -0.452 0.241 -0.499 -2.412 1.508 0.578
RESID 133 (L): 5.641 0.116 -0.199 -0.354 0.539 0.582
RESID 134 (N): 2.118 -0.072 -0.308 -1.656 -0.450 0.865
RESID 135 (A): 1.689 -0.490 1.573 2.197 0.629 0.151
RESID 136 (E): -0.647 0.129 -0.954 -1.466 0.836 0.113
RESID 137 (N): 0.948 0.032 -0.449 -0.712 0.307 0.004
RESID 138 (L): 0.130 0.103 0.838 -0.850 -0.138 0.322
RESID 139 (Y): 3.145 0.037 0.781 -0.334 -0.497 -0.108
RESID 140 (F): 1.846 0.245 0.604 -0.521 -0.404 0.480
RESID 141 (Q): 1.138 -0.197 1.361 1.356 0.398 0.430
DATA CS_STAT_INFO N RMS: 3.270 ppm Count: 122 Average Difference: 0.536 +/- 3.239 ppm
DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 143 Average Difference: -0.045 +/- 0.341 ppm
DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 131 Average Difference: -0.286 +/- 1.053 ppm
DATA CS_STAT_INFO CA RMS: 1.423 ppm Count: 136 Average Difference: 0.044 +/- 1.428 ppm
DATA CS_STAT_INFO CB RMS: 2.989 ppm Count: 130 Average Difference: -0.846 +/- 2.878 ppm
DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 122 Average Difference: 0.011 +/- 0.613 ppm
############################################################################
For conformer 13:
Atom Original Corrected SPARTA Difference
RESID 2 (V): HA 3.787 3.787 4.067 -0.280
RESID 2 (V): C 172.250 172.250 174.380 -2.130
RESID 2 (V): CA 61.294 61.294 60.404 0.890
RESID 2 (V): CB 33.708 33.708 34.900 -1.192
RESID 3 (C): N 121.988 121.988 121.514 0.474
RESID 3 (C): HA 5.205 5.205 4.424 0.781
RESID 3 (C): C 171.993 171.993 172.899 -0.906
RESID 3 (C): CA 52.044 52.044 54.825 -2.781
RESID 3 (C): CB 39.461 39.461 26.813 12.648
RESID 3 (C): H 8.628 8.628 8.071 0.557
RESID 5 (I): HA 3.823 3.823 3.896 -0.073
RESID 5 (I): C 176.622 176.622 175.771 0.851
RESID 5 (I): CA 63.300 63.300 62.929 0.371
RESID 5 (I): CB 38.044 38.044 37.928 0.116
RESID 6 (D): N 117.894 117.894 118.495 -0.601
RESID 6 (D): HA 4.344 4.344 4.512 -0.168
RESID 6 (D): H 8.606 8.606 7.958 0.648
RESID 7 (W): N 120.564 120.564 121.495 -0.931
RESID 7 (W): HA 4.690 4.690 4.476 0.214
RESID 7 (W): C 176.415 176.415 176.814 -0.399
RESID 7 (W): CA 58.038 58.038 57.590 0.447
RESID 7 (W): CB 28.771 28.771 29.292 -0.521
RESID 7 (W): H 8.208 8.208 7.547 0.661
RESID 8 (R): N 119.872 119.872 121.218 -1.346
RESID 8 (R): HA 4.686 4.686 4.421 0.265
RESID 8 (R): C 176.146 176.146 175.043 1.103
RESID 8 (R): CA 53.941 53.941 54.425 -0.484
RESID 8 (R): CB 31.563 31.563 30.300 1.263
RESID 8 (R): H 9.456 9.456 9.009 0.447
RESID 9 (A): N 127.265 127.265 130.975 -3.710
RESID 9 (A): HA 5.391 5.391 5.121 0.270
RESID 9 (A): C 176.927 176.927 176.134 0.793
RESID 9 (A): CA 52.010 52.010 51.264 0.746
RESID 9 (A): CB 22.663 22.663 19.847 2.816
RESID 9 (A): H 8.819 8.819 8.464 0.355
RESID 10 (F): N 120.450 120.450 126.259 -5.809
RESID 10 (F): HA 4.194 4.194 4.842 -0.648
RESID 10 (F): C 174.606 174.606 174.955 -0.349
RESID 10 (F): CA 58.526 58.526 57.956 0.570
RESID 10 (F): CB 40.861 40.861 42.979 -2.118
RESID 10 (F): H 8.202 8.202 9.130 -0.928
RESID 11 (Q): N 126.391 126.391 124.030 2.361
RESID 11 (Q): HA 3.461 3.461 3.491 -0.030
RESID 11 (Q): C 175.859 175.859 175.372 0.487
RESID 11 (Q): CA 57.252 57.252 57.883 -0.631
RESID 11 (Q): CB 25.962 25.962 27.648 -1.686
RESID 11 (Q): H 8.872 8.872 8.451 0.421
RESID 12 (S): N 113.087 113.087 113.438 -0.351
RESID 12 (S): HA 4.252 4.252 4.624 -0.372
RESID 12 (S): C 173.339 173.339 172.938 0.401
RESID 12 (S): CA 59.795 59.795 57.879 1.916
RESID 12 (S): CB 62.943 62.943 64.409 -1.466
RESID 12 (S): H 8.189 8.189 8.259 -0.070
RESID 13 (N): N 118.336 118.336 119.845 -1.509
RESID 13 (N): HA 5.256 5.256 5.179 0.077
RESID 13 (N): C 174.330 174.330 173.211 1.119
RESID 13 (N): CA 52.342 52.342 52.513 -0.171
RESID 13 (N): CB 43.458 43.458 43.236 0.222
RESID 13 (N): H 8.242 8.242 8.219 0.023
RESID 14 (C): N 118.315 118.315 118.084 0.231
RESID 14 (C): HA 5.861 5.861 5.290 0.571
RESID 14 (C): C 174.314 174.314 173.770 0.544
RESID 14 (C): CA 53.685 53.685 57.880 -4.195
RESID 14 (C): CB 44.019 44.019 27.806 16.213
RESID 14 (C): H 8.592 8.592 8.941 -0.349
RESID 15 (Y): N 121.588 121.588 120.895 0.693
RESID 15 (Y): HA 5.777 5.777 5.579 0.198
RESID 15 (Y): C 176.333 176.333 174.342 1.991
RESID 15 (Y): CA 57.616 57.616 55.410 2.206
RESID 15 (Y): CB 44.583 44.583 41.792 2.791
RESID 15 (Y): H 9.947 9.947 9.626 0.321
RESID 16 (F): N 121.989 121.989 121.019 0.970
RESID 16 (F): HA 4.911 4.911 4.651 0.260
RESID 16 (F): C 172.937 172.937 172.539 0.398
RESID 16 (F): CA 53.398 53.398 53.863 -0.465
RESID 16 (F): CB 40.070 40.070 41.820 -1.750
RESID 16 (F): H 8.717 8.717 8.561 0.156
RESID 17 (P): HA 5.116 5.116 4.556 0.560
RESID 17 (P): C 175.445 175.445 175.038 0.407
RESID 17 (P): CA 61.488 61.488 61.739 -0.251
RESID 17 (P): CB 31.991 31.991 31.885 0.106
RESID 18 (L): N 126.062 126.062 125.807 0.255
RESID 18 (L): HA 4.681 4.681 4.301 0.380
RESID 18 (L): C 177.391 177.391 178.029 -0.638
RESID 18 (L): CA 55.360 55.360 53.037 2.323
RESID 18 (L): CB 45.482 45.482 42.314 3.168
RESID 18 (L): H 9.054 9.054 8.901 0.153
RESID 19 (T): N 109.256 109.256 111.444 -2.188
RESID 19 (T): HA 4.612 4.612 4.305 0.307
RESID 19 (T): C 175.613 175.613 174.336 1.277
RESID 19 (T): CA 62.236 62.236 61.381 0.855
RESID 19 (T): CB 69.530 69.530 69.335 0.195
RESID 19 (T): H 8.303 8.303 8.443 -0.140
RESID 20 (D): N 121.645 121.645 121.714 -0.069
RESID 20 (D): HA 4.457 4.457 4.588 -0.131
RESID 20 (D): C 174.684 174.684 175.047 -0.363
RESID 20 (D): CA 53.118 53.118 53.188 -0.070
RESID 20 (D): CB 40.069 40.069 41.547 -1.478
RESID 20 (D): H 8.834 8.834 7.955 0.879
RESID 21 (N): N 118.648 118.648 115.120 3.528
RESID 21 (N): HA 4.646 4.646 4.969 -0.323
RESID 21 (N): C 176.542 176.542 174.626 1.916
RESID 21 (N): CA 53.452 53.452 52.252 1.200
RESID 21 (N): CB 39.453 39.453 40.345 -0.892
RESID 21 (N): H 8.113 8.113 8.493 -0.380
RESID 22 (K): N 122.470 122.470 122.554 -0.084
RESID 22 (K): HA 4.856 4.856 4.998 -0.142
RESID 22 (K): C 176.711 176.711 176.416 0.295
RESID 22 (K): CA 55.665 55.665 54.838 0.827
RESID 22 (K): CB 39.539 39.539 36.899 2.640
RESID 22 (K): H 8.794 8.794 8.804 -0.010
RESID 23 (T): N 109.009 109.009 114.418 -5.409
RESID 23 (T): HA 5.647 5.647 4.882 0.765
RESID 23 (T): C 178.411 178.411 175.822 2.589
RESID 23 (T): CA 61.773 61.773 62.155 -0.382
RESID 23 (T): CB 71.820 71.820 69.702 2.118
RESID 23 (T): H 8.250 8.250 9.166 -0.916
RESID 24 (W): N 126.345 126.345 125.973 0.372
RESID 24 (W): HA 3.030 3.030 3.532 -0.502
RESID 24 (W): C 178.204 178.204 177.134 1.070
RESID 24 (W): CA 64.581 64.581 61.581 3.000
RESID 24 (W): CB 30.654 30.654 28.818 1.836
RESID 24 (W): H 8.279 8.279 8.372 -0.093
RESID 25 (A): N 119.965 119.965 120.036 -0.071
RESID 25 (A): HA 3.948 3.948 4.088 -0.140
RESID 25 (A): C 182.089 182.089 179.881 2.208
RESID 25 (A): CA 55.890 55.890 55.532 0.358
RESID 25 (A): CB 18.255 18.255 18.021 0.234
RESID 25 (A): H 9.634 9.634 7.883 1.751
RESID 26 (E): N 116.492 116.492 118.209 -1.717
RESID 26 (E): HA 4.063 4.063 4.114 -0.051
RESID 26 (E): C 179.756 179.756 179.237 0.519
RESID 26 (E): CA 58.295 58.295 58.555 -0.260
RESID 26 (E): CB 30.483 30.483 29.235 1.248
RESID 26 (E): H 7.392 7.392 7.794 -0.402
RESID 27 (S): N 121.197 121.197 116.701 4.496
RESID 27 (S): HA 3.855 3.855 4.062 -0.207
RESID 27 (S): C 174.299 174.299 175.996 -1.697
RESID 27 (S): CA 63.344 63.344 62.636 0.708
RESID 27 (S): CB 62.329 62.329 62.717 -0.388
RESID 27 (S): H 8.596 8.596 8.709 -0.113
RESID 28 (E): N 124.173 124.173 121.594 2.579
RESID 28 (E): HA 4.268 4.268 3.678 0.590
RESID 28 (E): C 178.856 178.856 178.597 0.259
RESID 28 (E): CA 58.199 58.199 58.979 -0.780
RESID 28 (E): CB 26.900 26.900 29.322 -2.422
RESID 28 (E): H 8.133 8.133 7.946 0.187
RESID 29 (R): N 120.498 120.498 116.966 3.532
RESID 29 (R): HA 4.043 4.043 4.165 -0.122
RESID 29 (R): C 179.339 179.339 178.486 0.853
RESID 29 (R): CA 59.691 59.691 58.873 0.818
RESID 29 (R): CB 30.235 30.235 30.375 -0.140
RESID 29 (R): H 7.962 7.962 7.607 0.355
RESID 30 (N): N 119.000 119.000 118.061 0.939
RESID 30 (N): HA 4.447 4.447 4.631 -0.184
RESID 30 (N): C 178.153 178.153 175.518 2.635
RESID 30 (N): CA 57.650 57.650 55.175 2.475
RESID 30 (N): CB 40.436 40.436 39.128 1.308
RESID 30 (N): H 7.960 7.960 8.012 -0.052
RESID 31 (C): N 116.301 116.301 117.978 -1.677
RESID 31 (C): HA 4.481 4.481 4.968 -0.487
RESID 31 (C): C 178.072 178.072 174.945 3.127
RESID 31 (C): CA 56.410 56.410 57.860 -1.450
RESID 31 (C): CB 34.709 34.709 26.787 7.922
RESID 31 (C): H 8.477 8.477 7.755 0.722
RESID 32 (S): N 119.834 119.834 120.703 -0.869
RESID 32 (S): HA 4.700 4.700 4.649 0.051
RESID 32 (S): C 179.062 179.062 176.287 2.775
RESID 32 (S): CA 61.663 61.663 59.461 2.202
RESID 32 (S): CB 62.655 62.655 63.022 -0.367
RESID 32 (S): H 9.206 9.206 8.746 0.460
RESID 33 (G): N 111.632 111.632 112.148 -0.516
RESID 33 (G): C 174.861 174.861 175.707 -0.846
RESID 33 (G): CA 46.667 46.667 47.716 -1.049
RESID 33 (G): H 8.053 8.053 8.980 -0.927
RESID 34 (M): N 116.998 116.998 117.649 -0.651
RESID 34 (M): HA 4.596 4.596 4.606 -0.010
RESID 34 (M): C 175.356 175.356 176.552 -1.196
RESID 34 (M): CA 54.887 54.887 53.523 1.364
RESID 34 (M): CB 33.959 33.959 31.343 2.616
RESID 34 (M): H 7.441 7.441 7.464 -0.023
RESID 35 (G): N 106.474 106.474 107.147 -0.673
RESID 35 (G): C 173.112 173.112 173.148 -0.036
RESID 35 (G): CA 45.401 45.401 45.225 0.176
RESID 35 (G): H 7.807 7.807 8.182 -0.375
RESID 36 (A): N 121.833 121.833 120.354 1.479
RESID 36 (A): HA 4.702 4.702 4.879 -0.177
RESID 36 (A): C 174.285 174.285 175.160 -0.875
RESID 36 (A): CA 49.721 49.721 50.545 -0.824
RESID 36 (A): CB 24.662 24.662 22.002 2.660
RESID 36 (A): H 7.693 7.693 7.182 0.511
RESID 37 (H): N 111.683 111.683 114.490 -2.807
RESID 37 (H): HA 5.131 5.131 5.185 -0.054
RESID 37 (H): C 175.351 175.351 174.429 0.922
RESID 37 (H): CA 54.573 54.573 54.667 -0.094
RESID 37 (H): CB 34.971 34.971 34.349 0.622
RESID 37 (H): H 8.078 8.078 8.780 -0.702
RESID 38 (L): N 123.260 123.260 123.072 0.188
RESID 38 (L): HA 4.773 4.773 4.600 0.173
RESID 38 (L): C 179.180 179.180 176.698 2.482
RESID 38 (L): CA 56.366 56.366 55.169 1.196
RESID 38 (L): CB 43.656 43.656 42.807 0.848
RESID 38 (L): H 9.964 9.964 8.819 1.145
RESID 39 (M): N 119.511 119.511 127.270 -7.759
RESID 39 (M): HA 3.855 3.855 4.472 -0.617
RESID 39 (M): C 174.874 174.874 175.471 -0.597
RESID 39 (M): CA 58.789 58.789 56.696 2.093
RESID 39 (M): CB 34.405 34.405 32.822 1.583
RESID 39 (M): H 8.409 8.409 8.816 -0.407
RESID 40 (T): N 123.771 123.771 121.473 2.298
RESID 40 (T): HA 4.013 4.013 4.928 -0.915
RESID 40 (T): C 172.936 172.936 174.478 -1.542
RESID 40 (T): CA 59.869 59.869 59.865 0.004
RESID 40 (T): CB 70.587 70.587 69.280 1.307
RESID 40 (T): H 6.822 6.822 8.494 -1.672
RESID 41 (I): HA 4.249 4.249 4.353 -0.104
RESID 41 (I): C 174.349 174.349 176.550 -2.201
RESID 41 (I): CA 59.757 59.757 61.700 -1.943
RESID 41 (I): CB 38.571 38.571 35.942 2.629
RESID 42 (S): N 122.113 122.113 122.710 -0.597
RESID 42 (S): HA 4.647 4.647 4.408 0.239
RESID 42 (S): C 174.502 174.502 173.578 0.924
RESID 42 (S): CA 59.768 59.768 60.019 -0.251
RESID 42 (S): CB 64.720 64.720 64.886 -0.166
RESID 42 (S): H 9.230 9.230 9.791 -0.561
RESID 43 (T): N 108.516 108.516 110.053 -1.537
RESID 43 (T): HA 4.807 4.807 4.724 0.083
RESID 43 (T): C 173.812 173.812 174.638 -0.826
RESID 43 (T): CA 59.249 59.249 59.758 -0.509
RESID 43 (T): CB 73.128 73.128 72.294 0.834
RESID 43 (T): H 7.559 7.559 7.314 0.245
RESID 44 (E): N 123.057 123.057 123.442 -0.385
RESID 44 (E): HA 3.449 3.449 4.022 -0.573
RESID 44 (E): C 178.262 178.262 177.879 0.383
RESID 44 (E): CA 59.329 59.329 59.300 0.029
RESID 44 (E): CB 29.442 29.442 29.031 0.411
RESID 44 (E): H 9.377 9.377 9.118 0.259
RESID 45 (A): N 119.910 119.910 121.979 -2.069
RESID 45 (A): HA 4.050 4.050 4.274 -0.224
RESID 45 (A): C 180.096 180.096 179.569 0.527
RESID 45 (A): CA 55.180 55.180 54.720 0.460
RESID 45 (A): CB 18.267 18.267 18.137 0.130
RESID 45 (A): H 8.328 8.328 8.478 -0.150
RESID 46 (E): N 118.861 118.861 119.887 -1.026
RESID 46 (E): HA 3.612 3.612 4.055 -0.443
RESID 46 (E): C 177.452 177.452 178.393 -0.941
RESID 46 (E): CA 59.284 59.284 59.719 -0.435
RESID 46 (E): CB 30.513 30.513 29.505 1.008
RESID 46 (E): H 7.852 7.852 7.892 -0.040
RESID 47 (Q): N 119.473 119.473 118.773 0.700
RESID 47 (Q): HA 3.687 3.687 3.875 -0.188
RESID 47 (Q): C 176.429 176.429 177.836 -1.407
RESID 47 (Q): CA 59.908 59.908 58.984 0.924
RESID 47 (Q): CB 29.976 29.976 28.512 1.464
RESID 47 (Q): H 7.054 7.054 7.948 -0.894
RESID 48 (N): N 115.182 115.182 118.073 -2.891
RESID 48 (N): HA 4.213 4.213 4.251 -0.038
RESID 48 (N): C 176.986 176.986 176.930 0.056
RESID 48 (N): CA 55.029 55.029 55.362 -0.333
RESID 48 (N): CB 37.558 37.558 37.870 -0.312
RESID 48 (N): H 8.416 8.416 7.801 0.615
RESID 49 (F): N 118.413 118.413 116.691 1.722
RESID 49 (F): HA 3.979 3.979 4.130 -0.151
RESID 49 (F): C 177.254 177.254 176.069 1.185
RESID 49 (F): CA 60.162 60.162 60.123 0.039
RESID 49 (F): CB 38.083 38.083 39.056 -0.973
RESID 49 (F): H 7.473 7.473 7.963 -0.490
RESID 50 (I): N 117.601 117.601 120.169 -2.568
RESID 50 (I): HA 3.541 3.541 3.943 -0.402
RESID 50 (I): C 176.891 176.891 176.529 0.362
RESID 50 (I): CA 59.652 59.652 61.208 -1.556
RESID 50 (I): CB 39.209 39.209 38.960 0.249
RESID 50 (I): H 7.020 7.020 7.394 -0.374
RESID 51 (I): N 114.824 114.824 117.060 -2.236
RESID 51 (I): HA 2.893 2.893 2.985 -0.092
RESID 51 (I): C 177.092 177.092 176.255 0.837
RESID 51 (I): CA 64.204 64.204 63.535 0.669
RESID 51 (I): CB 36.920 36.920 36.754 0.166
RESID 51 (I): H 7.216 7.216 7.272 -0.056
RESID 52 (Q): N 116.767 116.767 116.511 0.256
RESID 52 (Q): HA 3.770 3.770 3.970 -0.200
RESID 52 (Q): C 176.442 176.442 176.253 0.189
RESID 52 (Q): CA 57.270 57.270 57.058 0.212
RESID 52 (Q): CB 29.020 29.020 28.315 0.705
RESID 52 (Q): H 6.416 6.416 7.670 -1.254
RESID 53 (F): N 115.400 115.400 117.911 -2.511
RESID 53 (F): HA 4.577 4.577 4.410 0.167
RESID 53 (F): C 174.993 174.993 175.912 -0.919
RESID 53 (F): CA 56.895 56.895 58.678 -1.784
RESID 53 (F): CB 39.533 39.533 39.803 -0.271
RESID 53 (F): H 7.216 7.216 7.141 0.075
RESID 54 (L): N 118.096 118.096 119.319 -1.223
RESID 54 (L): HA 4.091 4.091 3.850 0.241
RESID 54 (L): C 175.467 175.467 176.054 -0.587
RESID 54 (L): CA 53.571 53.571 53.894 -0.323
RESID 54 (L): CB 41.707 41.707 41.522 0.185
RESID 54 (L): H 6.668 6.668 7.134 -0.466
RESID 55 (D): N 123.723 123.723 122.491 1.232
RESID 55 (D): HA 4.815 4.815 4.671 0.144
RESID 55 (D): C 177.896 177.896 176.748 1.148
RESID 55 (D): CA 53.098 53.098 54.260 -1.162
RESID 55 (D): CB 42.662 42.662 41.979 0.683
RESID 55 (D): H 8.687 8.687 8.380 0.307
RESID 56 (R): N 124.370 124.370 127.096 -2.726
RESID 56 (R): HA 4.310 4.310 4.256 0.054
RESID 56 (R): C 178.201 178.201 175.684 2.517
RESID 56 (R): CA 58.958 58.958 57.384 1.574
RESID 56 (R): CB 30.578 30.578 28.252 2.326
RESID 56 (R): H 8.758 8.758 8.952 -0.194
RESID 57 (R): N 120.411 120.411 118.940 1.471
RESID 57 (R): HA 4.294 4.294 4.336 -0.042
RESID 57 (R): C 177.064 177.064 174.798 2.266
RESID 57 (R): CA 57.532 57.532 56.368 1.164
RESID 57 (R): CB 30.692 30.692 32.298 -1.606
RESID 57 (R): H 9.150 9.150 8.862 0.288
RESID 58 (L): N 119.445 119.445 122.017 -2.572
RESID 58 (L): HA 4.704 4.704 4.564 0.140
RESID 58 (L): C 176.450 176.450 175.942 0.508
RESID 58 (L): CA 54.279 54.279 53.550 0.729
RESID 58 (L): CB 43.258 43.258 43.215 0.043
RESID 58 (L): H 8.328 8.328 7.838 0.490
RESID 59 (S): N 116.536 116.536 114.726 1.810
RESID 59 (S): HA 5.505 5.505 5.013 0.492
RESID 59 (S): C 173.263 173.263 173.111 0.152
RESID 59 (S): CA 57.199 57.199 57.042 0.157
RESID 59 (S): CB 65.064 65.064 64.113 0.951
RESID 59 (S): H 8.470 8.470 8.502 -0.032
RESID 60 (Y): N 120.274 120.274 124.224 -3.950
RESID 60 (Y): HA 4.277 4.277 4.756 -0.479
RESID 60 (Y): C 175.560 175.560 175.334 0.226
RESID 60 (Y): CA 56.472 56.472 56.902 -0.430
RESID 60 (Y): CB 41.507 41.507 39.432 2.075
RESID 60 (Y): H 8.897 8.897 9.001 -0.104
RESID 61 (F): N 123.635 123.635 122.597 1.038
RESID 61 (F): HA 5.288 5.288 4.711 0.577
RESID 61 (F): C 175.433 175.433 175.591 -0.158
RESID 61 (F): CA 61.075 61.075 59.368 1.707
RESID 61 (F): CB 40.869 40.869 39.367 1.502
RESID 61 (F): H 9.521 9.521 8.885 0.636
RESID 62 (L): N 114.382 114.382 116.020 -1.638
RESID 62 (L): HA 5.073 5.073 5.066 0.007
RESID 62 (L): C 179.521 179.521 177.707 1.814
RESID 62 (L): CA 51.783 51.783 52.899 -1.116
RESID 62 (L): CB 46.276 46.276 43.715 2.562
RESID 62 (L): H 8.394 8.394 8.169 0.225
RESID 63 (G): N 106.675 106.675 108.763 -2.088
RESID 63 (G): C 172.404 172.404 173.443 -1.039
RESID 63 (G): CA 48.393 48.393 45.927 2.466
RESID 63 (G): H 9.253 9.253 9.215 0.038
RESID 64 (L): N 124.754 124.754 123.835 0.919
RESID 64 (L): HA 4.584 4.584 4.823 -0.239
RESID 64 (L): CA 54.302 54.302 53.242 1.060
RESID 64 (L): CB 43.272 43.272 42.514 0.758
RESID 64 (L): H 6.840 6.840 8.535 -1.695
RESID 65 (R): N 124.476 124.476 124.851 -0.375
RESID 65 (R): HA 5.160 5.160 3.897 1.263
RESID 65 (R): C 174.245 174.245 174.307 -0.062
RESID 65 (R): CA 54.904 54.904 55.469 -0.565
RESID 65 (R): CB 34.531 34.531 31.756 2.775
RESID 65 (R): H 8.218 8.218 8.935 -0.717
RESID 66 (D): N 126.754 126.754 127.184 -0.430
RESID 66 (D): HA 4.429 4.429 4.541 -0.112
RESID 66 (D): C 176.516 176.516 174.909 1.607
RESID 66 (D): CA 51.854 51.854 53.290 -1.436
RESID 66 (D): CB 39.768 39.768 42.669 -2.901
RESID 66 (D): H 8.756 8.756 7.949 0.807
RESID 67 (E): N 123.390 123.390 118.959 4.431
RESID 67 (E): HA 3.776 3.776 4.138 -0.362
RESID 67 (E): C 175.648 175.648 175.335 0.313
RESID 67 (E): CA 58.848 58.848 55.945 2.903
RESID 67 (E): CB 30.316 30.316 28.881 1.435
RESID 67 (E): H 8.488 8.488 8.268 0.220
RESID 68 (N): N 114.882 114.882 116.597 -1.715
RESID 68 (N): HA 4.664 4.664 4.733 -0.069
RESID 68 (N): C 174.482 174.482 173.092 1.390
RESID 68 (N): CA 52.914 52.914 53.443 -0.529
RESID 68 (N): CB 39.412 39.412 40.837 -1.425
RESID 68 (N): H 8.336 8.336 7.221 1.115
RESID 69 (A): N 118.915 118.915 126.513 -7.598
RESID 69 (A): HA 3.874 3.874 4.122 -0.248
RESID 69 (A): C 177.082 177.082 176.467 0.615
RESID 69 (A): CA 53.632 53.632 52.437 1.195
RESID 69 (A): CB 17.171 17.171 17.933 -0.762
RESID 69 (A): H 7.444 7.444 8.099 -0.655
RESID 70 (K): N 117.439 117.439 122.724 -5.285
RESID 70 (K): HA 4.318 4.318 4.425 -0.107
RESID 70 (K): C 177.726 177.726 176.435 1.291
RESID 70 (K): CA 55.423 55.423 54.758 0.665
RESID 70 (K): CB 32.736 32.736 33.802 -1.066
RESID 70 (K): H 7.925 7.925 7.612 0.313
RESID 71 (G): C 175.127 175.127 174.032 1.095
RESID 71 (G): CA 45.674 45.674 45.579 0.095
RESID 72 (Q): N 124.084 124.084 118.093 5.991
RESID 72 (Q): HA 4.391 4.391 4.157 0.234
RESID 72 (Q): C 174.283 174.283 175.369 -1.086
RESID 72 (Q): CA 53.157 53.157 54.325 -1.168
RESID 72 (Q): CB 27.633 27.633 29.047 -1.414
RESID 72 (Q): H 7.749 7.749 7.681 0.068
RESID 73 (W): N 121.803 121.803 121.195 0.608
RESID 73 (W): HA 3.905 3.905 4.456 -0.551
RESID 73 (W): C 175.776 175.776 176.256 -0.480
RESID 73 (W): CA 56.821 56.821 58.550 -1.729
RESID 73 (W): CB 28.876 28.876 28.699 0.177
RESID 73 (W): H 6.599 6.599 7.978 -1.379
RESID 74 (R): N 119.549 119.549 120.461 -0.912
RESID 74 (R): HA 4.706 4.706 4.667 0.039
RESID 74 (R): C 176.980 176.980 175.637 1.343
RESID 74 (R): CA 54.333 54.333 54.812 -0.479
RESID 74 (R): CB 34.623 34.623 34.085 0.538
RESID 74 (R): H 8.443 8.443 7.926 0.517
RESID 75 (W): N 125.690 125.690 120.815 4.875
RESID 75 (W): HA 5.427 5.427 5.422 0.005
RESID 75 (W): C 180.474 180.474 178.047 2.427
RESID 75 (W): CA 55.766 55.766 57.196 -1.430
RESID 75 (W): CB 31.030 31.030 30.144 0.886
RESID 75 (W): H 9.052 9.052 8.731 0.321
RESID 76 (V): HA 4.278 4.278 4.168 0.110
RESID 76 (V): C 175.431 175.431 176.118 -0.687
RESID 76 (V): CA 64.564 64.564 63.368 1.196
RESID 76 (V): CB 32.369 32.369 32.234 0.135
RESID 77 (D): N 119.941 119.941 120.432 -0.491
RESID 77 (D): HA 3.978 3.978 4.716 -0.738
RESID 77 (D): C 176.293 176.293 176.457 -0.164
RESID 77 (D): CA 52.759 52.759 52.876 -0.117
RESID 77 (D): CB 40.410 40.410 40.612 -0.202
RESID 77 (D): H 8.004 8.004 7.956 0.048
RESID 78 (Q): N 109.962 109.962 122.680 -12.718
RESID 78 (Q): HA 4.125 4.125 3.871 0.254
RESID 78 (Q): C 176.387 176.387 175.952 0.435
RESID 78 (Q): CA 57.792 57.792 58.474 -0.682
RESID 78 (Q): CB 26.101 26.101 28.002 -1.901
RESID 78 (Q): H 8.124 8.124 8.854 -0.730
RESID 79 (T): N 121.656 121.656 119.500 2.156
RESID 79 (T): HA 4.250 4.250 4.241 0.009
RESID 79 (T): C 172.901 172.901 173.136 -0.235
RESID 79 (T): CA 63.165 63.165 64.251 -1.086
RESID 79 (T): CB 69.427 69.427 68.130 1.297
RESID 79 (T): H 8.172 8.172 8.211 -0.039
RESID 80 (P): HA 4.522 4.522 4.612 -0.090
RESID 80 (P): C 176.940 176.940 176.913 0.027
RESID 80 (P): CA 63.688 63.688 62.512 1.176
RESID 80 (P): CB 32.187 32.187 32.548 -0.361
RESID 81 (F): N 125.403 125.403 119.519 5.884
RESID 81 (F): HA 4.909 4.909 4.569 0.340
RESID 81 (F): C 174.853 174.853 175.482 -0.629
RESID 81 (F): CA 58.353 58.353 59.632 -1.279
RESID 81 (F): CB 40.019 40.019 39.670 0.349
RESID 81 (F): H 9.015 9.015 8.619 0.396
RESID 82 (N): N 129.264 129.264 126.405 2.859
RESID 82 (N): HA 5.055 5.055 4.809 0.246
RESID 82 (N): C 173.643 173.643 173.574 0.069
RESID 82 (N): CA 48.803 48.803 51.538 -2.735
RESID 82 (N): CB 39.495 39.495 38.907 0.588
RESID 82 (N): H 8.985 8.985 8.451 0.534
RESID 83 (P): HA 4.003 4.003 4.445 -0.442
RESID 83 (P): C 177.123 177.123 176.711 0.412
RESID 83 (P): CA 63.785 63.785 64.358 -0.573
RESID 83 (P): CB 32.514 32.514 32.196 0.318
RESID 84 (R): N 114.801 114.801 118.873 -4.072
RESID 84 (R): HA 4.323 4.323 4.247 0.075
RESID 84 (R): C 176.890 176.890 175.828 1.062
RESID 84 (R): CA 56.003 56.003 56.740 -0.737
RESID 84 (R): CB 30.158 30.158 31.022 -0.864
RESID 84 (R): H 7.697 7.697 8.271 -0.574
RESID 85 (R): N 123.958 123.958 121.015 2.943
RESID 85 (R): HA 4.305 4.305 3.902 0.403
RESID 85 (R): C 173.017 173.017 174.100 -1.083
RESID 85 (R): CA 53.809 53.809 54.866 -1.057
RESID 85 (R): CB 30.040 30.040 30.168 -0.127
RESID 85 (R): H 7.596 7.596 7.895 -0.299
RESID 86 (V): N 110.039 110.039 122.726 -12.687
RESID 86 (V): HA 3.799 3.799 3.640 0.159
RESID 86 (V): CA 58.266 58.266 60.438 -2.172
RESID 86 (V): CB 34.226 34.226 32.443 1.784
RESID 86 (V): H 6.570 6.570 7.422 -0.852
RESID 87 (F): HA 4.322 4.322 4.187 0.135
RESID 87 (F): C 173.471 173.471 174.242 -0.771
RESID 87 (F): CA 55.377 55.377 56.379 -1.002
RESID 87 (F): CB 37.384 37.384 37.112 0.272
RESID 88 (W): N 118.538 118.538 122.893 -4.355
RESID 88 (W): HA 4.802 4.802 4.861 -0.059
RESID 88 (W): C 179.297 179.297 177.051 2.246
RESID 88 (W): CA 57.237 57.237 55.444 1.793
RESID 88 (W): CB 31.550 31.550 31.520 0.030
RESID 88 (W): H 6.633 6.633 7.893 -1.260
RESID 89 (H): N 122.693 122.693 117.783 4.910
RESID 89 (H): HA 4.371 4.371 4.520 -0.149
RESID 89 (H): C 175.621 175.621 176.296 -0.675
RESID 89 (H): CA 58.121 58.121 60.177 -2.056
RESID 89 (H): CB 32.712 32.712 31.405 1.307
RESID 89 (H): H 9.473 9.473 8.988 0.485
RESID 90 (K): N 120.826 120.826 116.814 4.012
RESID 90 (K): HA 4.111 4.111 4.402 -0.291
RESID 90 (K): C 177.228 177.228 175.796 1.432
RESID 90 (K): CA 58.242 58.242 57.838 0.404
RESID 90 (K): CB 32.482 32.482 33.485 -1.003
RESID 90 (K): H 8.741 8.741 9.197 -0.456
RESID 91 (N): N 117.166 117.166 118.222 -1.056
RESID 91 (N): HA 4.316 4.316 4.663 -0.347
RESID 91 (N): C 173.391 173.391 173.315 0.076
RESID 91 (N): CA 55.335 55.335 54.329 1.006
RESID 91 (N): CB 37.385 37.385 38.712 -1.327
RESID 91 (N): H 8.906 8.906 7.955 0.951
RESID 92 (E): N 116.991 116.991 120.413 -3.422
RESID 92 (E): HA 4.287 4.287 4.650 -0.363
RESID 92 (E): C 173.188 173.188 173.962 -0.774
RESID 92 (E): CA 53.271 53.271 52.420 0.851
RESID 92 (E): CB 30.454 30.454 30.339 0.115
RESID 92 (E): H 7.738 7.738 8.124 -0.386
RESID 95 (N): HA 4.644 4.644 4.719 -0.075
RESID 95 (N): C 175.699 175.699 175.473 0.226
RESID 95 (N): CA 53.459 53.459 53.967 -0.508
RESID 95 (N): CB 38.725 38.725 41.560 -2.835
RESID 96 (S): N 116.489 116.489 117.407 -0.918
RESID 96 (S): HA 4.405 4.405 4.404 0.001
RESID 96 (S): C 174.831 174.831 173.919 0.912
RESID 96 (S): CA 58.753 58.753 58.096 0.657
RESID 96 (S): CB 64.216 64.216 62.457 1.759
RESID 96 (S): H 8.118 8.118 8.665 -0.547
RESID 97 (Q): N 121.023 121.023 126.172 -5.149
RESID 97 (Q): HA 4.252 4.252 4.080 0.172
RESID 97 (Q): C 176.063 176.063 176.159 -0.096
RESID 97 (Q): CA 55.957 55.957 56.564 -0.607
RESID 97 (Q): CB 29.528 29.528 27.001 2.527
RESID 97 (Q): H 8.371 8.371 8.024 0.347
RESID 98 (G): N 110.498 110.498 112.679 -2.181
RESID 98 (G): C 172.460 172.460 173.736 -1.276
RESID 98 (G): CA 44.936 44.936 45.503 -0.567
RESID 98 (G): H 8.080 8.080 8.158 -0.078
RESID 99 (E): N 119.919 119.919 121.953 -2.034
RESID 99 (E): HA 4.271 4.271 4.522 -0.251
RESID 99 (E): C 176.605 176.605 175.205 1.400
RESID 99 (E): CA 56.508 56.508 55.155 1.353
RESID 99 (E): CB 29.469 29.469 31.976 -2.507
RESID 99 (E): H 8.004 8.004 7.776 0.228
RESID 100 (N): HA 5.280 5.280 4.996 0.284
RESID 100 (N): CA 53.381 53.381 53.584 -0.203
RESID 100 (N): CB 41.917 41.917 40.260 1.657
RESID 101 (C): N 121.118 121.118 116.848 4.270
RESID 101 (C): HA 5.490 5.490 4.045 1.445
RESID 101 (C): CA 59.338 59.338 58.595 0.743
RESID 101 (C): CB 43.778 43.778 25.343 18.435
RESID 101 (C): H 9.707 9.707 8.147 1.560
RESID 102 (V): HA 5.186 5.186 5.757 -0.571
RESID 102 (V): C 175.530 175.530 175.580 -0.050
RESID 102 (V): CA 63.033 63.033 59.735 3.298
RESID 102 (V): CB 35.154 35.154 33.599 1.555
RESID 103 (V): N 115.890 115.890 123.094 -7.204
RESID 103 (V): HA 5.348 5.348 4.968 0.380
RESID 103 (V): C 175.136 175.136 174.801 0.335
RESID 103 (V): CA 57.737 57.737 59.456 -1.719
RESID 103 (V): CB 35.134 35.134 35.644 -0.510
RESID 103 (V): H 8.698 8.698 8.435 0.263
RESID 104 (L): N 124.477 124.477 129.135 -4.658
RESID 104 (L): HA 4.976 4.976 5.034 -0.058
RESID 104 (L): C 176.248 176.248 175.974 0.274
RESID 104 (L): CA 54.993 54.993 55.147 -0.154
RESID 104 (L): CB 44.842 44.842 41.750 3.092
RESID 104 (L): H 9.453 9.453 9.192 0.261
RESID 105 (V): N 123.109 123.109 124.451 -1.342
RESID 105 (V): HA 5.015 5.015 4.729 0.286
RESID 105 (V): C 173.635 173.635 173.801 -0.166
RESID 105 (V): CA 61.233 61.233 58.910 2.322
RESID 105 (V): CB 36.634 36.634 36.271 0.363
RESID 105 (V): H 9.477 9.477 8.850 0.627
RESID 106 (Y): N 136.491 136.491 127.886 8.605
RESID 106 (Y): HA 4.465 4.465 3.841 0.624
RESID 106 (Y): C 175.009 175.009 173.879 1.130
RESID 106 (Y): CA 57.049 57.049 58.489 -1.440
RESID 106 (Y): CB 37.951 37.951 37.888 0.063
RESID 106 (Y): H 9.509 9.509 8.494 1.015
RESID 107 (N): N 124.433 124.433 125.258 -0.825
RESID 107 (N): HA 4.550 4.550 4.395 0.155
RESID 107 (N): C 173.919 173.919 173.578 0.341
RESID 107 (N): CA 52.609 52.609 52.883 -0.274
RESID 107 (N): CB 41.010 41.010 40.383 0.627
RESID 107 (N): H 8.329 8.329 8.287 0.042
RESID 108 (Q): N 119.681 119.681 123.162 -3.481
RESID 108 (Q): HA 3.654 3.654 3.868 -0.214
RESID 108 (Q): C 175.060 175.060 175.005 0.055
RESID 108 (Q): CA 57.606 57.606 56.954 0.652
RESID 108 (Q): CB 26.264 26.264 26.675 -0.411
RESID 108 (Q): H 8.558 8.558 8.769 -0.211
RESID 109 (D): N 109.712 109.712 112.718 -3.006
RESID 109 (D): HA 3.977 3.977 3.933 0.044
RESID 109 (D): C 174.354 174.354 175.068 -0.714
RESID 109 (D): CA 55.199 55.199 55.894 -0.695
RESID 109 (D): CB 40.026 40.026 41.107 -1.081
RESID 109 (D): H 8.199 8.199 8.301 -0.102
RESID 110 (K): N 115.590 115.590 117.060 -1.470
RESID 110 (K): HA 4.552 4.552 4.653 -0.101
RESID 110 (K): C 174.674 174.674 175.990 -1.316
RESID 110 (K): CA 55.469 55.469 55.045 0.424
RESID 110 (K): CB 35.589 35.589 33.801 1.788
RESID 110 (K): H 7.081 7.081 7.184 -0.103
RESID 111 (W): N 122.248 122.248 123.218 -0.970
RESID 111 (W): HA 5.073 5.073 5.272 -0.199
RESID 111 (W): C 175.920 175.920 176.552 -0.632
RESID 111 (W): CA 57.189 57.189 57.714 -0.525
RESID 111 (W): CB 30.869 30.869 30.043 0.826
RESID 111 (W): H 8.650 8.650 8.667 -0.017
RESID 112 (A): N 124.184 124.184 123.979 0.205
RESID 112 (A): HA 4.168 4.168 4.369 -0.201
RESID 112 (A): C 174.995 174.995 175.237 -0.242
RESID 112 (A): CA 52.315 52.315 51.223 1.092
RESID 112 (A): CB 16.882 16.882 21.543 -4.661
RESID 112 (A): H 8.790 8.790 8.830 -0.040
RESID 113 (W): N 118.725 118.725 119.258 -0.533
RESID 113 (W): HA 6.156 6.156 5.697 0.459
RESID 113 (W): C 177.471 177.471 177.197 0.274
RESID 113 (W): CA 54.615 54.615 55.383 -0.768
RESID 113 (W): CB 32.374 32.374 29.958 2.416
RESID 113 (W): H 8.969 8.969 8.465 0.504
RESID 114 (N): N 120.479 120.479 118.176 2.303
RESID 114 (N): HA 5.490 5.490 5.206 0.284
RESID 114 (N): C 174.708 174.708 173.588 1.120
RESID 114 (N): CA 51.758 51.758 52.397 -0.639
RESID 114 (N): CB 42.018 42.018 42.377 -0.359
RESID 114 (N): H 9.518 9.518 8.653 0.865
RESID 115 (D): N 118.209 118.209 124.614 -6.405
RESID 115 (D): HA 5.871 5.871 4.820 1.051
RESID 115 (D): C 174.291 174.291 175.190 -0.899
RESID 115 (D): CA 52.187 52.187 55.408 -3.221
RESID 115 (D): CB 40.504 40.504 40.997 -0.493
RESID 115 (D): H 8.563 8.563 8.624 -0.061
RESID 116 (V): N 118.669 118.669 120.939 -2.270
RESID 116 (V): HA 4.895 4.895 4.458 0.437
RESID 116 (V): C 172.334 172.334 173.230 -0.896
RESID 116 (V): CA 58.281 58.281 58.714 -0.433
RESID 116 (V): CB 34.333 34.333 34.280 0.053
RESID 116 (V): H 9.369 9.369 8.782 0.587
RESID 117 (P): HA 4.934 4.934 4.319 0.615
RESID 117 (P): CA 63.076 63.076 63.119 -0.043
RESID 117 (P): CB 32.359 32.359 32.326 0.033
RESID 118 (C): HA 4.450 4.450 4.271 0.179
RESID 118 (C): C 175.583 175.583 176.081 -0.498
RESID 118 (C): CA 58.904 58.904 60.768 -1.864
RESID 118 (C): CB 43.841 43.841 26.204 17.637
RESID 119 (N): N 117.251 117.251 116.880 0.371
RESID 119 (N): HA 4.913 4.913 4.789 0.124
RESID 119 (N): C 174.849 174.849 174.306 0.543
RESID 119 (N): CA 53.142 53.142 53.681 -0.539
RESID 119 (N): CB 37.076 37.076 39.236 -2.160
RESID 119 (N): H 8.411 8.411 8.007 0.404
RESID 120 (F): N 123.415 123.415 121.908 1.507
RESID 120 (F): HA 4.546 4.546 4.684 -0.138
RESID 120 (F): C 173.156 173.156 174.660 -1.504
RESID 120 (F): CA 58.360 58.360 56.784 1.576
RESID 120 (F): CB 40.449 40.449 40.821 -0.372
RESID 120 (F): H 8.097 8.097 8.123 -0.026
RESID 121 (E): N 119.143 119.143 126.493 -7.350
RESID 121 (E): HA 4.553 4.553 4.508 0.045
RESID 121 (E): C 174.732 174.732 174.824 -0.092
RESID 121 (E): CA 54.588 54.588 56.638 -2.050
RESID 121 (E): CB 30.420 30.420 30.178 0.242
RESID 121 (E): H 7.012 7.012 8.358 -1.346
RESID 122 (A): N 125.793 125.793 126.599 -0.806
RESID 122 (A): HA 4.471 4.471 4.295 0.176
RESID 122 (A): C 177.616 177.616 175.079 2.537
RESID 122 (A): CA 51.243 51.243 50.905 0.338
RESID 122 (A): CB 20.602 20.602 20.972 -0.370
RESID 122 (A): H 8.441 8.441 9.065 -0.624
RESID 123 (S): N 115.420 115.420 114.684 0.736
RESID 123 (S): HA 4.522 4.522 5.440 -0.918
RESID 123 (S): C 172.514 172.514 174.819 -2.305
RESID 123 (S): CA 60.661 60.661 56.897 3.764
RESID 123 (S): CB 62.943 62.943 64.060 -1.117
RESID 123 (S): H 7.716 7.716 8.004 -0.288
RESID 124 (R): N 112.529 112.529 118.787 -6.258
RESID 124 (R): HA 5.490 5.490 4.864 0.626
RESID 124 (R): C 173.779 173.779 174.823 -1.044
RESID 124 (R): CA 55.939 55.939 55.141 0.798
RESID 124 (R): CB 31.925 31.925 34.478 -2.553
RESID 124 (R): H 8.840 8.840 7.882 0.958
RESID 125 (I): N 116.525 116.525 119.587 -3.062
RESID 125 (I): HA 4.718 4.718 5.016 -0.298
RESID 125 (I): C 175.656 175.656 175.000 0.656
RESID 125 (I): CA 60.836 60.836 59.545 1.291
RESID 125 (I): CB 41.558 41.558 41.309 0.249
RESID 125 (I): H 6.989 6.989 8.230 -1.241
RESID 126 (C): N 123.910 123.910 127.096 -3.186
RESID 126 (C): HA 5.570 5.570 5.415 0.155
RESID 126 (C): C 173.662 173.662 174.022 -0.360
RESID 126 (C): CA 51.840 51.840 57.528 -5.688
RESID 126 (C): CB 39.141 39.141 27.634 11.507
RESID 126 (C): H 8.288 8.288 8.957 -0.669
RESID 127 (K): N 124.170 124.170 125.581 -1.411
RESID 127 (K): HA 5.619 5.619 5.125 0.494
RESID 127 (K): C 174.637 174.637 174.747 -0.110
RESID 127 (K): CA 55.235 55.235 54.562 0.673
RESID 127 (K): CB 38.518 38.518 34.857 3.661
RESID 127 (K): H 9.681 9.681 9.388 0.293
RESID 128 (I): N 129.226 129.226 125.866 3.360
RESID 128 (I): HA 4.900 4.900 4.873 0.027
RESID 128 (I): C 172.463 172.463 172.928 -0.465
RESID 128 (I): CA 58.384 58.384 57.238 1.146
RESID 128 (I): CB 43.888 43.888 42.549 1.339
RESID 128 (I): H 9.205 9.205 8.947 0.258
RESID 129 (P): HA 4.991 4.991 4.587 0.404
RESID 129 (P): C 177.954 177.954 177.796 0.158
RESID 129 (P): CA 62.624 62.624 62.695 -0.071
RESID 129 (P): CB 32.501 32.501 31.950 0.551
RESID 130 (G): N 110.745 110.745 109.569 1.176
RESID 130 (G): C 175.022 175.022 174.888 0.134
RESID 130 (G): CA 46.256 46.256 44.915 1.341
RESID 130 (G): H 8.673 8.673 8.752 -0.079
RESID 131 (T): N 112.246 112.246 115.578 -3.332
RESID 131 (T): HA 4.427 4.427 4.056 0.371
RESID 131 (T): C 175.259 175.259 175.570 -0.311
RESID 131 (T): CA 61.500 61.500 65.845 -4.345
RESID 131 (T): CB 69.998 69.998 68.704 1.294
RESID 131 (T): H 7.870 7.870 8.272 -0.402
RESID 132 (T): N 116.455 116.455 113.576 2.879
RESID 132 (T): HA 4.281 4.281 4.327 -0.046
RESID 132 (T): C 174.867 174.867 174.723 0.144
RESID 132 (T): CA 62.453 62.453 62.805 -0.352
RESID 132 (T): CB 69.868 69.868 68.247 1.621
RESID 132 (T): H 8.120 8.120 8.302 -0.182
RESID 133 (L): N 124.001 124.001 122.462 1.539
RESID 133 (L): HA 4.262 4.262 4.238 0.024
RESID 133 (L): C 177.365 177.365 177.781 -0.416
RESID 133 (L): CA 55.747 55.747 56.893 -1.146
RESID 133 (L): CB 42.322 42.322 41.904 0.418
RESID 133 (L): H 8.117 8.117 7.530 0.587
RESID 134 (N): N 119.222 119.222 117.478 1.744
RESID 134 (N): HA 4.621 4.621 4.675 -0.054
RESID 134 (N): C 175.725 175.725 176.728 -1.003
RESID 134 (N): CA 53.625 53.625 55.202 -1.577
RESID 134 (N): CB 38.836 38.836 39.786 -0.951
RESID 134 (N): H 8.325 8.325 7.957 0.368
RESID 135 (A): N 123.649 123.649 123.826 -0.177
RESID 135 (A): HA 4.129 4.129 4.682 -0.553
RESID 135 (A): C 179.061 179.061 177.235 1.826
RESID 135 (A): CA 53.932 53.932 51.377 2.555
RESID 135 (A): CB 18.939 18.939 17.597 1.342
RESID 135 (A): H 8.205 8.205 7.936 0.269
RESID 136 (E): N 119.187 119.187 120.388 -1.201
RESID 136 (E): HA 4.205 4.205 4.081 0.124
RESID 136 (E): C 177.504 177.504 178.345 -0.841
RESID 136 (E): CA 57.879 57.879 59.272 -1.393
RESID 136 (E): CB 29.646 29.646 28.883 0.763
RESID 136 (E): H 8.349 8.349 7.861 0.488
RESID 137 (N): N 118.988 118.988 117.749 1.239
RESID 137 (N): HA 4.637 4.637 4.660 -0.023
RESID 137 (N): C 176.785 176.785 177.206 -0.421
RESID 137 (N): CA 54.474 54.474 54.989 -0.515
RESID 137 (N): CB 38.709 38.709 38.739 -0.030
RESID 137 (N): H 8.259 8.259 8.207 0.052
RESID 138 (L): N 121.438 121.438 121.735 -0.297
RESID 138 (L): HA 4.135 4.135 4.066 0.069
RESID 138 (L): C 178.872 178.872 178.445 0.427
RESID 138 (L): CA 56.927 56.927 58.086 -1.159
RESID 138 (L): CB 42.001 42.001 41.297 0.704
RESID 138 (L): H 8.084 8.084 7.988 0.096
RESID 139 (Y): N 120.558 120.558 116.819 3.739
RESID 139 (Y): HA 4.286 4.286 4.346 -0.060
RESID 139 (Y): C 177.587 177.587 178.352 -0.765
RESID 139 (Y): CA 60.145 60.145 61.419 -1.274
RESID 139 (Y): CB 38.366 38.366 38.992 -0.625
RESID 139 (Y): H 8.130 8.130 8.366 -0.236
RESID 140 (F): N 120.508 120.508 121.012 -0.504
RESID 140 (F): HA 4.355 4.355 4.276 0.079
RESID 140 (F): C 177.425 177.425 176.539 0.886
RESID 140 (F): CA 59.630 59.630 61.017 -1.387
RESID 140 (F): CB 39.252 39.252 39.161 0.091
RESID 140 (F): H 8.275 8.275 7.984 0.291
RESID 141 (Q): N 119.274 119.274 117.206 2.068
RESID 141 (Q): HA 4.113 4.113 4.200 -0.087
RESID 141 (Q): C 176.976 176.976 175.730 1.246
RESID 141 (Q): CA 57.363 57.363 56.136 1.227
RESID 141 (Q): CB 29.028 29.028 29.347 -0.319
RESID 141 (Q): H 8.250 8.250 7.946 0.304
N HA C CA CB H
RESID 3 (C): 0.474 0.781 -0.906 -2.781 12.648 0.557
RESID 5 (I): ----- -0.073 0.851 0.371 0.116 -----
RESID 6 (D): -0.601 -0.168 ----- ----- ----- 0.648
RESID 7 (W): -0.931 0.214 -0.399 0.447 -0.521 0.661
RESID 8 (R): -1.346 0.265 1.103 -0.484 1.263 0.447
RESID 9 (A): -3.710 0.270 0.793 0.746 2.816 0.355
RESID 10 (F): -5.809 -0.648 -0.349 0.570 -2.118 -0.928
RESID 11 (Q): 2.361 -0.030 0.487 -0.631 -1.686 0.421
RESID 12 (S): -0.351 -0.372 0.401 1.916 -1.466 -0.070
RESID 13 (N): -1.509 0.077 1.119 -0.171 0.222 0.023
RESID 14 (C): 0.231 0.571 0.544 -4.195 16.213 -0.349
RESID 15 (Y): 0.693 0.198 1.991 2.206 2.791 0.321
RESID 16 (F): 0.970 0.260 0.398 -0.465 -1.750 0.156
RESID 17 (P): ----- 0.560 0.407 -0.251 0.106 -----
RESID 18 (L): 0.255 0.380 -0.638 2.323 3.168 0.153
RESID 19 (T): -2.188 0.307 1.277 0.855 0.195 -0.140
RESID 20 (D): -0.069 -0.131 -0.363 -0.070 -1.478 0.879
RESID 21 (N): 3.528 -0.323 1.916 1.200 -0.892 -0.380
RESID 22 (K): -0.084 -0.142 0.295 0.827 2.640 -0.010
RESID 23 (T): -5.409 0.765 2.589 -0.382 2.118 -0.916
RESID 24 (W): 0.372 -0.502 1.070 3.000 1.836 -0.093
RESID 25 (A): -0.071 -0.140 2.208 0.358 0.234 1.751
RESID 26 (E): -1.717 -0.051 0.519 -0.260 1.248 -0.402
RESID 27 (S): 4.496 -0.207 -1.697 0.708 -0.388 -0.113
RESID 28 (E): 2.579 0.590 0.259 -0.780 -2.422 0.187
RESID 29 (R): 3.532 -0.122 0.853 0.818 -0.140 0.355
RESID 30 (N): 0.939 -0.184 2.635 2.475 1.308 -0.052
RESID 31 (C): -1.677 -0.487 3.127 -1.450 7.922 0.722
RESID 32 (S): -0.869 0.051 2.775 2.202 -0.367 0.460
RESID 33 (G): -0.516 ----- -0.846 -1.049 ----- -0.927
RESID 34 (M): -0.651 -0.010 -1.196 1.364 2.616 -0.023
RESID 35 (G): -0.673 ----- -0.036 0.176 ----- -0.375
RESID 36 (A): 1.479 -0.177 -0.875 -0.824 2.660 0.511
RESID 37 (H): -2.807 -0.054 0.922 -0.094 0.622 -0.702
RESID 38 (L): 0.188 0.173 2.482 1.196 0.848 1.145
RESID 39 (M): -7.759 -0.617 -0.597 2.093 1.583 -0.407
RESID 40 (T): 2.298 -0.915 -1.542 0.004 1.307 -1.672
RESID 41 (I): ----- -0.104 -2.201 -1.943 2.629 -----
RESID 42 (S): -0.597 0.239 0.924 -0.251 -0.166 -0.561
RESID 43 (T): -1.537 0.083 -0.826 -0.509 0.834 0.245
RESID 44 (E): -0.385 -0.573 0.383 0.029 0.411 0.259
RESID 45 (A): -2.069 -0.224 0.527 0.460 0.130 -0.150
RESID 46 (E): -1.026 -0.443 -0.941 -0.435 1.008 -0.040
RESID 47 (Q): 0.700 -0.188 -1.407 0.924 1.464 -0.894
RESID 48 (N): -2.891 -0.038 0.056 -0.333 -0.312 0.615
RESID 49 (F): 1.722 -0.151 1.185 0.039 -0.973 -0.490
RESID 50 (I): -2.568 -0.402 0.362 -1.556 0.249 -0.374
RESID 51 (I): -2.236 -0.092 0.837 0.669 0.166 -0.056
RESID 52 (Q): 0.256 -0.200 0.189 0.212 0.705 -1.254
RESID 53 (F): -2.511 0.167 -0.919 -1.784 -0.271 0.075
RESID 54 (L): -1.223 0.241 -0.587 -0.323 0.185 -0.466
RESID 55 (D): 1.232 0.144 1.148 -1.162 0.683 0.307
RESID 56 (R): -2.726 0.054 2.517 1.574 2.326 -0.194
RESID 57 (R): 1.471 -0.042 2.266 1.164 -1.606 0.288
RESID 58 (L): -2.572 0.140 0.508 0.729 0.043 0.490
RESID 59 (S): 1.810 0.492 0.152 0.157 0.951 -0.032
RESID 60 (Y): -3.950 -0.479 0.226 -0.430 2.075 -0.104
RESID 61 (F): 1.038 0.577 -0.158 1.707 1.502 0.636
RESID 62 (L): -1.638 0.007 1.814 -1.116 2.562 0.225
RESID 63 (G): -2.088 ----- -1.039 2.466 ----- 0.038
RESID 64 (L): 0.919 -0.239 ----- 1.060 0.758 -1.695
RESID 65 (R): -0.375 1.263 -0.062 -0.565 2.775 -0.717
RESID 66 (D): -0.430 -0.112 1.607 -1.436 -2.901 0.807
RESID 67 (E): 4.431 -0.362 0.313 2.903 1.435 0.220
RESID 68 (N): -1.715 -0.069 1.390 -0.529 -1.425 1.115
RESID 69 (A): -7.598 -0.248 0.615 1.195 -0.762 -0.655
RESID 70 (K): -5.285 -0.107 1.291 0.665 -1.066 0.313
RESID 71 (G): ----- ----- 1.095 0.095 ----- -----
RESID 72 (Q): 5.991 0.234 -1.086 -1.168 -1.414 0.068
RESID 73 (W): 0.608 -0.551 -0.480 -1.729 0.177 -1.379
RESID 74 (R): -0.912 0.039 1.343 -0.479 0.538 0.517
RESID 75 (W): 4.875 0.005 2.427 -1.430 0.886 0.321
RESID 76 (V): ----- 0.110 -0.687 1.196 0.135 -----
RESID 77 (D): -0.491 -0.738 -0.164 -0.117 -0.202 0.048
RESID 78 (Q): -12.718 0.254 0.435 -0.682 -1.901 -0.730
RESID 79 (T): 2.156 0.009 -0.235 -1.086 1.297 -0.039
RESID 80 (P): ----- -0.090 0.027 1.176 -0.361 -----
RESID 81 (F): 5.884 0.340 -0.629 -1.279 0.349 0.396
RESID 82 (N): 2.859 0.246 0.069 -2.735 0.588 0.534
RESID 83 (P): ----- -0.442 0.412 -0.573 0.318 -----
RESID 84 (R): -4.072 0.075 1.062 -0.737 -0.864 -0.574
RESID 85 (R): 2.943 0.403 -1.083 -1.057 -0.127 -0.299
RESID 86 (V): -12.687 0.159 ----- -2.172 1.784 -0.852
RESID 87 (F): ----- 0.135 -0.771 -1.002 0.272 -----
RESID 88 (W): -4.355 -0.059 2.246 1.793 0.030 -1.260
RESID 89 (H): 4.910 -0.149 -0.675 -2.056 1.307 0.485
RESID 90 (K): 4.012 -0.291 1.432 0.404 -1.003 -0.456
RESID 91 (N): -1.056 -0.347 0.076 1.006 -1.327 0.951
RESID 92 (E): -3.422 -0.363 -0.774 0.851 0.115 -0.386
RESID 95 (N): ----- -0.075 0.226 -0.508 -2.835 -----
RESID 96 (S): -0.918 0.001 0.912 0.657 1.759 -0.547
RESID 97 (Q): -5.149 0.172 -0.096 -0.607 2.527 0.347
RESID 98 (G): -2.181 ----- -1.276 -0.567 ----- -0.078
RESID 99 (E): -2.034 -0.251 1.400 1.353 -2.507 0.228
RESID 100 (N): ----- 0.284 ----- -0.203 1.657 -----
RESID 101 (C): 4.270 1.445 ----- 0.743 18.435 1.560
RESID 102 (V): ----- -0.571 -0.050 3.298 1.555 -----
RESID 103 (V): -7.204 0.380 0.335 -1.719 -0.510 0.263
RESID 104 (L): -4.658 -0.058 0.274 -0.154 3.092 0.261
RESID 105 (V): -1.342 0.286 -0.166 2.322 0.363 0.627
RESID 106 (Y): 8.605 0.624 1.130 -1.440 0.063 1.015
RESID 107 (N): -0.825 0.155 0.341 -0.274 0.627 0.042
RESID 108 (Q): -3.481 -0.214 0.055 0.652 -0.411 -0.211
RESID 109 (D): -3.006 0.044 -0.714 -0.695 -1.081 -0.102
RESID 110 (K): -1.470 -0.101 -1.316 0.424 1.788 -0.103
RESID 111 (W): -0.970 -0.199 -0.632 -0.525 0.826 -0.017
RESID 112 (A): 0.205 -0.201 -0.242 1.092 -4.661 -0.040
RESID 113 (W): -0.533 0.459 0.274 -0.768 2.416 0.504
RESID 114 (N): 2.303 0.284 1.120 -0.639 -0.359 0.865
RESID 115 (D): -6.405 1.051 -0.899 -3.221 -0.493 -0.061
RESID 116 (V): -2.270 0.437 -0.896 -0.433 0.053 0.587
RESID 117 (P): ----- 0.615 ----- -0.043 0.033 -----
RESID 118 (C): ----- 0.179 -0.498 -1.864 17.637 -----
RESID 119 (N): 0.371 0.124 0.543 -0.539 -2.160 0.404
RESID 120 (F): 1.507 -0.138 -1.504 1.576 -0.372 -0.026
RESID 121 (E): -7.350 0.045 -0.092 -2.050 0.242 -1.346
RESID 122 (A): -0.806 0.176 2.537 0.338 -0.370 -0.624
RESID 123 (S): 0.736 -0.918 -2.305 3.764 -1.117 -0.288
RESID 124 (R): -6.258 0.626 -1.044 0.798 -2.553 0.958
RESID 125 (I): -3.062 -0.298 0.656 1.291 0.249 -1.241
RESID 126 (C): -3.186 0.155 -0.360 -5.688 11.507 -0.669
RESID 127 (K): -1.411 0.494 -0.110 0.673 3.661 0.293
RESID 128 (I): 3.360 0.027 -0.465 1.146 1.339 0.258
RESID 129 (P): ----- 0.404 0.158 -0.071 0.551 -----
RESID 130 (G): 1.176 ----- 0.134 1.341 ----- -0.079
RESID 131 (T): -3.332 0.371 -0.311 -4.345 1.294 -0.402
RESID 132 (T): 2.879 -0.046 0.144 -0.352 1.621 -0.182
RESID 133 (L): 1.539 0.024 -0.416 -1.146 0.418 0.587
RESID 134 (N): 1.744 -0.054 -1.003 -1.577 -0.951 0.368
RESID 135 (A): -0.177 -0.553 1.826 2.555 1.342 0.269
RESID 136 (E): -1.201 0.124 -0.841 -1.393 0.763 0.488
RESID 137 (N): 1.239 -0.023 -0.421 -0.515 -0.030 0.052
RESID 138 (L): -0.297 0.069 0.427 -1.159 0.704 0.096
RESID 139 (Y): 3.739 -0.060 -0.765 -1.274 -0.625 -0.236
RESID 140 (F): -0.504 0.079 0.886 -1.387 0.091 0.291
RESID 141 (Q): 2.068 -0.087 1.246 1.227 -0.319 0.304
DATA CS_STAT_INFO N RMS: 3.400 ppm Count: 122 Average Difference: 0.705 +/- 3.340 ppm
DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 143 Average Difference: -0.030 +/- 0.374 ppm
DATA CS_STAT_INFO C RMS: 1.142 ppm Count: 131 Average Difference: -0.243 +/- 1.120 ppm
DATA CS_STAT_INFO CA RMS: 1.481 ppm Count: 136 Average Difference: 0.039 +/- 1.486 ppm
DATA CS_STAT_INFO CB RMS: 3.444 ppm Count: 130 Average Difference: -0.933 +/- 3.328 ppm
DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 122 Average Difference: -0.016 +/- 0.613 ppm
############################################################################
For conformer 14:
Atom Original Corrected SPARTA Difference
RESID 2 (V): HA 3.787 3.787 4.285 -0.498
RESID 2 (V): C 172.250 172.250 173.884 -1.634
RESID 2 (V): CA 61.294 61.294 59.834 1.460
RESID 2 (V): CB 33.708 33.708 33.774 -0.066
RESID 3 (C): N 121.988 121.988 121.681 0.307
RESID 3 (C): HA 5.205 5.205 4.567 0.638
RESID 3 (C): C 171.993 171.993 173.360 -1.367
RESID 3 (C): CA 52.044 52.044 56.489 -4.445
RESID 3 (C): CB 39.461 39.461 26.068 13.393
RESID 3 (C): H 8.628 8.628 8.357 0.271
RESID 5 (I): HA 3.823 3.823 3.643 0.180
RESID 5 (I): C 176.622 176.622 176.528 0.094
RESID 5 (I): CA 63.300 63.300 64.289 -0.989
RESID 5 (I): CB 38.044 38.044 37.109 0.935
RESID 6 (D): N 117.894 117.894 120.310 -2.416
RESID 6 (D): HA 4.344 4.344 4.850 -0.506
RESID 6 (D): H 8.606 8.606 8.211 0.395
RESID 7 (W): N 120.564 120.564 122.658 -2.094
RESID 7 (W): HA 4.690 4.690 4.636 0.054
RESID 7 (W): C 176.415 176.415 176.255 0.160
RESID 7 (W): CA 58.038 58.038 58.195 -0.157
RESID 7 (W): CB 28.771 28.771 28.499 0.272
RESID 7 (W): H 8.208 8.208 8.052 0.156
RESID 8 (R): N 119.872 119.872 124.976 -5.104
RESID 8 (R): HA 4.686 4.686 4.270 0.416
RESID 8 (R): C 176.146 176.146 175.639 0.507
RESID 8 (R): CA 53.941 53.941 54.369 -0.428
RESID 8 (R): CB 31.563 31.563 29.504 2.059
RESID 8 (R): H 9.456 9.456 9.061 0.395
RESID 9 (A): N 127.265 127.265 129.203 -1.938
RESID 9 (A): HA 5.391 5.391 4.923 0.468
RESID 9 (A): C 176.927 176.927 176.513 0.414
RESID 9 (A): CA 52.010 52.010 51.295 0.715
RESID 9 (A): CB 22.663 22.663 19.838 2.825
RESID 9 (A): H 8.819 8.819 8.545 0.274
RESID 10 (F): N 120.450 120.450 127.306 -6.856
RESID 10 (F): HA 4.194 4.194 4.754 -0.560
RESID 10 (F): C 174.606 174.606 174.959 -0.353
RESID 10 (F): CA 58.526 58.526 57.505 1.021
RESID 10 (F): CB 40.861 40.861 41.377 -0.516
RESID 10 (F): H 8.202 8.202 9.120 -0.918
RESID 11 (Q): N 126.391 126.391 124.544 1.847
RESID 11 (Q): HA 3.461 3.461 3.602 -0.141
RESID 11 (Q): C 175.859 175.859 175.876 -0.017
RESID 11 (Q): CA 57.252 57.252 57.901 -0.649
RESID 11 (Q): CB 25.962 25.962 27.294 -1.332
RESID 11 (Q): H 8.872 8.872 8.791 0.081
RESID 12 (S): N 113.087 113.087 112.397 0.690
RESID 12 (S): HA 4.252 4.252 4.538 -0.286
RESID 12 (S): C 173.339 173.339 173.060 0.279
RESID 12 (S): CA 59.795 59.795 58.684 1.111
RESID 12 (S): CB 62.943 62.943 66.073 -3.130
RESID 12 (S): H 8.189 8.189 8.259 -0.070
RESID 13 (N): N 118.336 118.336 121.180 -2.844
RESID 13 (N): HA 5.256 5.256 4.902 0.354
RESID 13 (N): C 174.330 174.330 173.342 0.988
RESID 13 (N): CA 52.342 52.342 52.335 0.007
RESID 13 (N): CB 43.458 43.458 40.613 2.845
RESID 13 (N): H 8.242 8.242 8.032 0.210
RESID 14 (C): N 118.315 118.315 118.144 0.171
RESID 14 (C): HA 5.861 5.861 5.468 0.393
RESID 14 (C): C 174.314 174.314 173.478 0.836
RESID 14 (C): CA 53.685 53.685 57.902 -4.217
RESID 14 (C): CB 44.019 44.019 29.788 14.231
RESID 14 (C): H 8.592 8.592 8.771 -0.179
RESID 15 (Y): N 121.588 121.588 121.659 -0.071
RESID 15 (Y): HA 5.777 5.777 5.549 0.228
RESID 15 (Y): C 176.333 176.333 174.248 2.085
RESID 15 (Y): CA 57.616 57.616 55.566 2.050
RESID 15 (Y): CB 44.583 44.583 41.401 3.182
RESID 15 (Y): H 9.947 9.947 9.094 0.853
RESID 16 (F): N 121.989 121.989 122.534 -0.545
RESID 16 (F): HA 4.911 4.911 4.752 0.159
RESID 16 (F): C 172.937 172.937 172.776 0.161
RESID 16 (F): CA 53.398 53.398 53.428 -0.030
RESID 16 (F): CB 40.070 40.070 42.260 -2.190
RESID 16 (F): H 8.717 8.717 9.213 -0.496
RESID 17 (P): HA 5.116 5.116 4.742 0.374
RESID 17 (P): C 175.445 175.445 175.046 0.399
RESID 17 (P): CA 61.488 61.488 61.607 -0.119
RESID 17 (P): CB 31.991 31.991 32.093 -0.102
RESID 18 (L): N 126.062 126.062 126.044 0.018
RESID 18 (L): HA 4.681 4.681 4.524 0.157
RESID 18 (L): C 177.391 177.391 177.231 0.160
RESID 18 (L): CA 55.360 55.360 54.210 1.150
RESID 18 (L): CB 45.482 45.482 44.309 1.173
RESID 18 (L): H 9.054 9.054 9.125 -0.071
RESID 19 (T): N 109.256 109.256 112.042 -2.786
RESID 19 (T): HA 4.612 4.612 4.378 0.234
RESID 19 (T): C 175.613 175.613 173.777 1.836
RESID 19 (T): CA 62.236 62.236 60.796 1.440
RESID 19 (T): CB 69.530 69.530 68.768 0.762
RESID 19 (T): H 8.303 8.303 8.575 -0.272
RESID 20 (D): N 121.645 121.645 120.817 0.828
RESID 20 (D): HA 4.457 4.457 4.598 -0.141
RESID 20 (D): C 174.684 174.684 175.376 -0.692
RESID 20 (D): CA 53.118 53.118 53.030 0.088
RESID 20 (D): CB 40.069 40.069 41.837 -1.768
RESID 20 (D): H 8.834 8.834 7.870 0.964
RESID 21 (N): N 118.648 118.648 119.909 -1.261
RESID 21 (N): HA 4.646 4.646 4.435 0.211
RESID 21 (N): C 176.542 176.542 174.668 1.874
RESID 21 (N): CA 53.452 53.452 54.842 -1.390
RESID 21 (N): CB 39.453 39.453 38.649 0.804
RESID 21 (N): H 8.113 8.113 8.609 -0.496
RESID 22 (K): N 122.470 122.470 126.239 -3.769
RESID 22 (K): HA 4.856 4.856 4.647 0.209
RESID 22 (K): C 176.711 176.711 175.326 1.385
RESID 22 (K): CA 55.665 55.665 54.671 0.994
RESID 22 (K): CB 39.539 39.539 36.291 3.248
RESID 22 (K): H 8.794 8.794 8.402 0.392
RESID 23 (T): N 109.009 109.009 118.027 -9.018
RESID 23 (T): HA 5.647 5.647 5.086 0.561
RESID 23 (T): C 178.411 178.411 175.771 2.640
RESID 23 (T): CA 61.773 61.773 60.838 0.935
RESID 23 (T): CB 71.820 71.820 70.099 1.721
RESID 23 (T): H 8.250 8.250 8.221 0.029
RESID 24 (W): N 126.345 126.345 126.661 -0.316
RESID 24 (W): HA 3.030 3.030 3.837 -0.807
RESID 24 (W): C 178.204 178.204 176.727 1.477
RESID 24 (W): CA 64.581 64.581 62.361 2.220
RESID 24 (W): CB 30.654 30.654 29.134 1.520
RESID 24 (W): H 8.279 8.279 7.963 0.316
RESID 25 (A): N 119.965 119.965 119.771 0.194
RESID 25 (A): HA 3.948 3.948 4.047 -0.099
RESID 25 (A): C 182.089 182.089 179.783 2.306
RESID 25 (A): CA 55.890 55.890 55.404 0.486
RESID 25 (A): CB 18.255 18.255 18.278 -0.023
RESID 25 (A): H 9.634 9.634 8.393 1.241
RESID 26 (E): N 116.492 116.492 118.565 -2.073
RESID 26 (E): HA 4.063 4.063 4.001 0.062
RESID 26 (E): C 179.756 179.756 179.095 0.661
RESID 26 (E): CA 58.295 58.295 58.906 -0.611
RESID 26 (E): CB 30.483 30.483 29.531 0.952
RESID 26 (E): H 7.392 7.392 7.795 -0.403
RESID 27 (S): N 121.197 121.197 116.602 4.595
RESID 27 (S): HA 3.855 3.855 4.077 -0.222
RESID 27 (S): C 174.299 174.299 176.372 -2.073
RESID 27 (S): CA 63.344 63.344 62.709 0.635
RESID 27 (S): CB 62.329 62.329 62.840 -0.511
RESID 27 (S): H 8.596 8.596 8.490 0.106
RESID 28 (E): N 124.173 124.173 120.294 3.879
RESID 28 (E): HA 4.268 4.268 4.054 0.213
RESID 28 (E): C 178.856 178.856 177.379 1.477
RESID 28 (E): CA 58.199 58.199 57.282 0.917
RESID 28 (E): CB 26.900 26.900 29.252 -2.352
RESID 28 (E): H 8.133 8.133 7.627 0.506
RESID 29 (R): N 120.498 120.498 118.373 2.125
RESID 29 (R): HA 4.043 4.043 4.101 -0.058
RESID 29 (R): C 179.339 179.339 177.457 1.882
RESID 29 (R): CA 59.691 59.691 58.846 0.845
RESID 29 (R): CB 30.235 30.235 30.234 0.001
RESID 29 (R): H 7.962 7.962 7.573 0.389
RESID 30 (N): N 119.000 119.000 115.612 3.388
RESID 30 (N): HA 4.447 4.447 4.706 -0.259
RESID 30 (N): C 178.153 178.153 175.852 2.301
RESID 30 (N): CA 57.650 57.650 54.821 2.829
RESID 30 (N): CB 40.436 40.436 40.034 0.402
RESID 30 (N): H 7.960 7.960 7.965 -0.005
RESID 31 (C): N 116.301 116.301 117.276 -0.975
RESID 31 (C): HA 4.481 4.481 4.800 -0.319
RESID 31 (C): C 178.072 178.072 176.142 1.930
RESID 31 (C): CA 56.410 56.410 58.171 -1.761
RESID 31 (C): CB 34.709 34.709 28.113 6.596
RESID 31 (C): H 8.477 8.477 8.147 0.330
RESID 32 (S): N 119.834 119.834 115.844 3.990
RESID 32 (S): HA 4.700 4.700 4.196 0.504
RESID 32 (S): C 179.062 179.062 176.737 2.325
RESID 32 (S): CA 61.663 61.663 60.830 0.833
RESID 32 (S): CB 62.655 62.655 62.406 0.249
RESID 32 (S): H 9.206 9.206 8.931 0.275
RESID 33 (G): N 111.632 111.632 109.906 1.726
RESID 33 (G): C 174.861 174.861 175.281 -0.420
RESID 33 (G): CA 46.667 46.667 47.382 -0.715
RESID 33 (G): H 8.053 8.053 8.332 -0.279
RESID 34 (M): N 116.998 116.998 119.099 -2.101
RESID 34 (M): HA 4.596 4.596 4.513 0.083
RESID 34 (M): C 175.356 175.356 175.870 -0.514
RESID 34 (M): CA 54.887 54.887 54.454 0.433
RESID 34 (M): CB 33.959 33.959 32.642 1.317
RESID 34 (M): H 7.441 7.441 7.453 -0.012
RESID 35 (G): N 106.474 106.474 106.931 -0.457
RESID 35 (G): C 173.112 173.112 172.725 0.387
RESID 35 (G): CA 45.401 45.401 44.985 0.416
RESID 35 (G): H 7.807 7.807 7.934 -0.127
RESID 36 (A): N 121.833 121.833 120.660 1.173
RESID 36 (A): HA 4.702 4.702 5.114 -0.412
RESID 36 (A): C 174.285 174.285 175.141 -0.856
RESID 36 (A): CA 49.721 49.721 50.952 -1.231
RESID 36 (A): CB 24.662 24.662 22.145 2.517
RESID 36 (A): H 7.693 7.693 7.100 0.593
RESID 37 (H): N 111.683 111.683 114.358 -2.675
RESID 37 (H): HA 5.131 5.131 5.568 -0.437
RESID 37 (H): C 175.351 175.351 174.386 0.965
RESID 37 (H): CA 54.573 54.573 55.069 -0.496
RESID 37 (H): CB 34.971 34.971 34.682 0.289
RESID 37 (H): H 8.078 8.078 8.463 -0.385
RESID 38 (L): N 123.260 123.260 121.522 1.738
RESID 38 (L): HA 4.773 4.773 4.584 0.189
RESID 38 (L): C 179.180 179.180 178.345 0.835
RESID 38 (L): CA 56.366 56.366 55.767 0.599
RESID 38 (L): CB 43.656 43.656 42.864 0.792
RESID 38 (L): H 9.964 9.964 9.295 0.669
RESID 39 (M): N 119.511 119.511 121.372 -1.861
RESID 39 (M): HA 3.855 3.855 4.422 -0.567
RESID 39 (M): C 174.874 174.874 176.001 -1.127
RESID 39 (M): CA 58.789 58.789 55.627 3.162
RESID 39 (M): CB 34.405 34.405 30.087 4.318
RESID 39 (M): H 8.409 8.409 8.455 -0.046
RESID 40 (T): N 123.771 123.771 117.345 6.426
RESID 40 (T): HA 4.013 4.013 4.227 -0.214
RESID 40 (T): C 172.936 172.936 173.364 -0.428
RESID 40 (T): CA 59.869 59.869 59.790 0.079
RESID 40 (T): CB 70.587 70.587 68.211 2.376
RESID 40 (T): H 6.822 6.822 8.303 -1.481
RESID 41 (I): HA 4.249 4.249 4.077 0.172
RESID 41 (I): C 174.349 174.349 175.035 -0.686
RESID 41 (I): CA 59.757 59.757 62.305 -2.548
RESID 41 (I): CB 38.571 38.571 37.802 0.769
RESID 42 (S): N 122.113 122.113 120.783 1.330
RESID 42 (S): HA 4.647 4.647 4.780 -0.133
RESID 42 (S): C 174.502 174.502 174.372 0.130
RESID 42 (S): CA 59.768 59.768 58.902 0.866
RESID 42 (S): CB 64.720 64.720 65.466 -0.746
RESID 42 (S): H 9.230 9.230 9.785 -0.555
RESID 43 (T): N 108.516 108.516 112.968 -4.452
RESID 43 (T): HA 4.807 4.807 4.813 -0.006
RESID 43 (T): C 173.812 173.812 174.405 -0.593
RESID 43 (T): CA 59.249 59.249 60.097 -0.848
RESID 43 (T): CB 73.128 73.128 72.015 1.113
RESID 43 (T): H 7.559 7.559 8.196 -0.637
RESID 44 (E): N 123.057 123.057 123.120 -0.063
RESID 44 (E): HA 3.449 3.449 3.936 -0.487
RESID 44 (E): C 178.262 178.262 177.833 0.429
RESID 44 (E): CA 59.329 59.329 59.773 -0.444
RESID 44 (E): CB 29.442 29.442 28.624 0.818
RESID 44 (E): H 9.377 9.377 9.151 0.226
RESID 45 (A): N 119.910 119.910 122.289 -2.379
RESID 45 (A): HA 4.050 4.050 4.347 -0.297
RESID 45 (A): C 180.096 180.096 179.573 0.523
RESID 45 (A): CA 55.180 55.180 54.907 0.273
RESID 45 (A): CB 18.267 18.267 18.045 0.222
RESID 45 (A): H 8.328 8.328 8.500 -0.172
RESID 46 (E): N 118.861 118.861 119.653 -0.792
RESID 46 (E): HA 3.612 3.612 3.679 -0.067
RESID 46 (E): C 177.452 177.452 178.370 -0.918
RESID 46 (E): CA 59.284 59.284 59.593 -0.309
RESID 46 (E): CB 30.513 30.513 29.384 1.129
RESID 46 (E): H 7.852 7.852 7.843 0.009
RESID 47 (Q): N 119.473 119.473 118.651 0.822
RESID 47 (Q): HA 3.687 3.687 3.913 -0.226
RESID 47 (Q): C 176.429 176.429 178.290 -1.861
RESID 47 (Q): CA 59.908 59.908 58.927 0.981
RESID 47 (Q): CB 29.976 29.976 28.684 1.292
RESID 47 (Q): H 7.054 7.054 7.784 -0.730
RESID 48 (N): N 115.182 115.182 118.307 -3.125
RESID 48 (N): HA 4.213 4.213 4.292 -0.079
RESID 48 (N): C 176.986 176.986 177.256 -0.270
RESID 48 (N): CA 55.029 55.029 55.452 -0.423
RESID 48 (N): CB 37.558 37.558 37.826 -0.268
RESID 48 (N): H 8.416 8.416 8.300 0.116
RESID 49 (F): N 118.413 118.413 117.779 0.634
RESID 49 (F): HA 3.979 3.979 4.172 -0.193
RESID 49 (F): C 177.254 177.254 177.456 -0.202
RESID 49 (F): CA 60.162 60.162 61.197 -1.035
RESID 49 (F): CB 38.083 38.083 39.167 -1.085
RESID 49 (F): H 7.473 7.473 8.081 -0.608
RESID 50 (I): N 117.601 117.601 121.165 -3.564
RESID 50 (I): HA 3.541 3.541 4.018 -0.477
RESID 50 (I): C 176.891 176.891 177.012 -0.121
RESID 50 (I): CA 59.652 59.652 62.233 -2.581
RESID 50 (I): CB 39.209 39.209 38.223 0.986
RESID 50 (I): H 7.020 7.020 7.538 -0.518
RESID 51 (I): N 114.824 114.824 116.644 -1.820
RESID 51 (I): HA 2.893 2.893 3.054 -0.161
RESID 51 (I): C 177.092 177.092 175.851 1.241
RESID 51 (I): CA 64.204 64.204 63.081 1.123
RESID 51 (I): CB 36.920 36.920 36.250 0.670
RESID 51 (I): H 7.216 7.216 7.373 -0.157
RESID 52 (Q): N 116.767 116.767 117.301 -0.534
RESID 52 (Q): HA 3.770 3.770 4.018 -0.247
RESID 52 (Q): C 176.442 176.442 176.254 0.188
RESID 52 (Q): CA 57.270 57.270 57.176 0.094
RESID 52 (Q): CB 29.020 29.020 28.580 0.440
RESID 52 (Q): H 6.416 6.416 7.248 -0.832
RESID 53 (F): N 115.400 115.400 118.183 -2.783
RESID 53 (F): HA 4.577 4.577 4.436 0.141
RESID 53 (F): C 174.993 174.993 175.903 -0.910
RESID 53 (F): CA 56.895 56.895 59.271 -2.376
RESID 53 (F): CB 39.533 39.533 40.100 -0.567
RESID 53 (F): H 7.216 7.216 7.339 -0.123
RESID 54 (L): N 118.096 118.096 119.706 -1.610
RESID 54 (L): HA 4.091 4.091 3.925 0.166
RESID 54 (L): C 175.467 175.467 176.436 -0.969
RESID 54 (L): CA 53.571 53.571 54.186 -0.615
RESID 54 (L): CB 41.707 41.707 41.715 -0.008
RESID 54 (L): H 6.668 6.668 7.150 -0.482
RESID 55 (D): N 123.723 123.723 121.864 1.859
RESID 55 (D): HA 4.815 4.815 4.778 0.037
RESID 55 (D): C 177.896 177.896 177.125 0.771
RESID 55 (D): CA 53.098 53.098 53.758 -0.660
RESID 55 (D): CB 42.662 42.662 42.791 -0.129
RESID 55 (D): H 8.687 8.687 8.846 -0.159
RESID 56 (R): N 124.370 124.370 124.911 -0.541
RESID 56 (R): HA 4.310 4.310 3.988 0.322
RESID 56 (R): C 178.201 178.201 175.364 2.837
RESID 56 (R): CA 58.958 58.958 56.297 2.661
RESID 56 (R): CB 30.578 30.578 28.383 2.195
RESID 56 (R): H 8.758 8.758 8.663 0.095
RESID 57 (R): N 120.411 120.411 113.921 6.490
RESID 57 (R): HA 4.294 4.294 4.435 -0.141
RESID 57 (R): C 177.064 177.064 175.155 1.909
RESID 57 (R): CA 57.532 57.532 54.605 2.926
RESID 57 (R): CB 30.692 30.692 30.931 -0.239
RESID 57 (R): H 9.150 9.150 7.428 1.722
RESID 58 (L): N 119.445 119.445 122.745 -3.300
RESID 58 (L): HA 4.704 4.704 4.460 0.244
RESID 58 (L): C 176.450 176.450 175.554 0.896
RESID 58 (L): CA 54.279 54.279 53.840 0.439
RESID 58 (L): CB 43.258 43.258 43.942 -0.684
RESID 58 (L): H 8.328 8.328 7.995 0.333
RESID 59 (S): N 116.536 116.536 116.139 0.397
RESID 59 (S): HA 5.505 5.505 4.941 0.564
RESID 59 (S): C 173.263 173.263 173.056 0.207
RESID 59 (S): CA 57.199 57.199 56.875 0.324
RESID 59 (S): CB 65.064 65.064 63.529 1.536
RESID 59 (S): H 8.470 8.470 8.480 -0.010
RESID 60 (Y): N 120.274 120.274 123.891 -3.617
RESID 60 (Y): HA 4.277 4.277 4.784 -0.507
RESID 60 (Y): C 175.560 175.560 175.419 0.141
RESID 60 (Y): CA 56.472 56.472 56.563 -0.091
RESID 60 (Y): CB 41.507 41.507 39.410 2.097
RESID 60 (Y): H 8.897 8.897 9.091 -0.194
RESID 61 (F): N 123.635 123.635 121.942 1.693
RESID 61 (F): HA 5.288 5.288 4.802 0.486
RESID 61 (F): C 175.433 175.433 175.804 -0.371
RESID 61 (F): CA 61.075 61.075 60.189 0.886
RESID 61 (F): CB 40.869 40.869 39.346 1.522
RESID 61 (F): H 9.521 9.521 8.668 0.853
RESID 62 (L): N 114.382 114.382 120.661 -6.279
RESID 62 (L): HA 5.073 5.073 4.811 0.262
RESID 62 (L): C 179.521 179.521 177.939 1.582
RESID 62 (L): CA 51.783 51.783 53.555 -1.772
RESID 62 (L): CB 46.276 46.276 44.069 2.207
RESID 62 (L): H 8.394 8.394 9.278 -0.884
RESID 63 (G): N 106.675 106.675 109.852 -3.177
RESID 63 (G): C 172.404 172.404 172.955 -0.551
RESID 63 (G): CA 48.393 48.393 45.834 2.558
RESID 63 (G): H 9.253 9.253 9.231 0.022
RESID 64 (L): N 124.754 124.754 123.108 1.646
RESID 64 (L): HA 4.584 4.584 5.157 -0.573
RESID 64 (L): CA 54.302 54.302 53.903 0.399
RESID 64 (L): CB 43.272 43.272 45.260 -1.988
RESID 64 (L): H 6.840 6.840 8.231 -1.391
RESID 65 (R): N 124.476 124.476 124.207 0.269
RESID 65 (R): HA 5.160 5.160 5.080 0.080
RESID 65 (R): C 174.245 174.245 173.640 0.605
RESID 65 (R): CA 54.904 54.904 53.491 1.413
RESID 65 (R): CB 34.531 34.531 34.086 0.445
RESID 65 (R): H 8.218 8.218 9.142 -0.924
RESID 66 (D): N 126.754 126.754 120.055 6.699
RESID 66 (D): HA 4.429 4.429 4.544 -0.115
RESID 66 (D): C 176.516 176.516 174.255 2.261
RESID 66 (D): CA 51.854 51.854 51.651 0.203
RESID 66 (D): CB 39.768 39.768 44.035 -4.267
RESID 66 (D): H 8.756 8.756 8.246 0.510
RESID 67 (E): N 123.390 123.390 123.515 -0.125
RESID 67 (E): HA 3.776 3.776 4.378 -0.602
RESID 67 (E): C 175.648 175.648 176.110 -0.462
RESID 67 (E): CA 58.848 58.848 55.245 3.603
RESID 67 (E): CB 30.316 30.316 30.372 -0.056
RESID 67 (E): H 8.488 8.488 8.448 0.040
RESID 68 (N): N 114.882 114.882 123.001 -8.119
RESID 68 (N): HA 4.664 4.664 4.172 0.492
RESID 68 (N): C 174.482 174.482 174.119 0.363
RESID 68 (N): CA 52.914 52.914 56.071 -3.157
RESID 68 (N): CB 39.412 39.412 37.935 1.477
RESID 68 (N): H 8.336 8.336 8.808 -0.472
RESID 69 (A): N 118.915 118.915 121.242 -2.327
RESID 69 (A): HA 3.874 3.874 4.413 -0.539
RESID 69 (A): C 177.082 177.082 175.792 1.290
RESID 69 (A): CA 53.632 53.632 52.312 1.320
RESID 69 (A): CB 17.171 17.171 18.728 -1.557
RESID 69 (A): H 7.444 7.444 8.110 -0.666
RESID 70 (K): N 117.439 117.439 121.637 -4.198
RESID 70 (K): HA 4.318 4.318 4.339 -0.021
RESID 70 (K): C 177.726 177.726 177.597 0.129
RESID 70 (K): CA 55.423 55.423 56.596 -1.173
RESID 70 (K): CB 32.736 32.736 33.376 -0.640
RESID 70 (K): H 7.925 7.925 9.351 -1.426
RESID 71 (G): C 175.127 175.127 173.744 1.383
RESID 71 (G): CA 45.674 45.674 45.109 0.565
RESID 72 (Q): N 124.084 124.084 120.252 3.832
RESID 72 (Q): HA 4.391 4.391 4.603 -0.212
RESID 72 (Q): C 174.283 174.283 175.083 -0.800
RESID 72 (Q): CA 53.157 53.157 53.470 -0.313
RESID 72 (Q): CB 27.633 27.633 28.542 -0.909
RESID 72 (Q): H 7.749 7.749 7.873 -0.124
RESID 73 (W): N 121.803 121.803 125.887 -4.084
RESID 73 (W): HA 3.905 3.905 4.679 -0.774
RESID 73 (W): C 175.776 175.776 176.441 -0.665
RESID 73 (W): CA 56.821 56.821 57.339 -0.518
RESID 73 (W): CB 28.876 28.876 29.848 -0.972
RESID 73 (W): H 6.599 6.599 8.686 -2.087
RESID 74 (R): N 119.549 119.549 117.396 2.153
RESID 74 (R): HA 4.706 4.706 4.836 -0.130
RESID 74 (R): C 176.980 176.980 175.636 1.344
RESID 74 (R): CA 54.333 54.333 55.145 -0.812
RESID 74 (R): CB 34.623 34.623 33.131 1.492
RESID 74 (R): H 8.443 8.443 8.825 -0.382
RESID 75 (W): N 125.690 125.690 122.883 2.807
RESID 75 (W): HA 5.427 5.427 5.348 0.079
RESID 75 (W): C 180.474 180.474 178.566 1.908
RESID 75 (W): CA 55.766 55.766 57.630 -1.864
RESID 75 (W): CB 31.030 31.030 30.162 0.868
RESID 75 (W): H 9.052 9.052 9.445 -0.393
RESID 76 (V): HA 4.278 4.278 4.030 0.248
RESID 76 (V): C 175.431 175.431 174.648 0.783
RESID 76 (V): CA 64.564 64.564 63.514 1.050
RESID 76 (V): CB 32.369 32.369 31.745 0.624
RESID 77 (D): N 119.941 119.941 114.914 5.027
RESID 77 (D): HA 3.978 3.978 4.717 -0.739
RESID 77 (D): C 176.293 176.293 176.353 -0.060
RESID 77 (D): CA 52.759 52.759 52.511 0.248
RESID 77 (D): CB 40.410 40.410 40.187 0.223
RESID 77 (D): H 8.004 8.004 8.220 -0.216
RESID 78 (Q): N 109.962 109.962 116.769 -6.807
RESID 78 (Q): HA 4.125 4.125 4.054 0.071
RESID 78 (Q): C 176.387 176.387 175.369 1.018
RESID 78 (Q): CA 57.792 57.792 57.762 0.030
RESID 78 (Q): CB 26.101 26.101 27.312 -1.211
RESID 78 (Q): H 8.124 8.124 7.911 0.213
RESID 79 (T): N 121.656 121.656 120.112 1.544
RESID 79 (T): HA 4.250 4.250 4.575 -0.325
RESID 79 (T): C 172.901 172.901 173.226 -0.325
RESID 79 (T): CA 63.165 63.165 63.450 -0.285
RESID 79 (T): CB 69.427 69.427 68.829 0.598
RESID 79 (T): H 8.172 8.172 8.045 0.127
RESID 80 (P): HA 4.522 4.522 4.512 0.010
RESID 80 (P): C 176.940 176.940 176.353 0.587
RESID 80 (P): CA 63.688 63.688 63.232 0.456
RESID 80 (P): CB 32.187 32.187 32.383 -0.196
RESID 81 (F): N 125.403 125.403 123.200 2.203
RESID 81 (F): HA 4.909 4.909 4.355 0.554
RESID 81 (F): C 174.853 174.853 175.282 -0.429
RESID 81 (F): CA 58.353 58.353 59.097 -0.744
RESID 81 (F): CB 40.019 40.019 39.965 0.054
RESID 81 (F): H 9.015 9.015 8.077 0.938
RESID 82 (N): N 129.264 129.264 125.989 3.275
RESID 82 (N): HA 5.055 5.055 4.775 0.280
RESID 82 (N): C 173.643 173.643 173.386 0.257
RESID 82 (N): CA 48.803 48.803 50.902 -2.099
RESID 82 (N): CB 39.495 39.495 37.896 1.599
RESID 82 (N): H 8.985 8.985 8.400 0.585
RESID 83 (P): HA 4.003 4.003 4.069 -0.066
RESID 83 (P): C 177.123 177.123 177.357 -0.234
RESID 83 (P): CA 63.785 63.785 64.788 -1.003
RESID 83 (P): CB 32.514 32.514 31.855 0.659
RESID 84 (R): N 114.801 114.801 116.966 -2.165
RESID 84 (R): HA 4.323 4.323 4.242 0.081
RESID 84 (R): C 176.890 176.890 175.777 1.113
RESID 84 (R): CA 56.003 56.003 56.642 -0.639
RESID 84 (R): CB 30.158 30.158 28.904 1.254
RESID 84 (R): H 7.697 7.697 8.260 -0.563
RESID 85 (R): N 123.958 123.958 119.083 4.875
RESID 85 (R): HA 4.305 4.305 4.117 0.188
RESID 85 (R): C 173.017 173.017 174.158 -1.141
RESID 85 (R): CA 53.809 53.809 54.949 -1.140
RESID 85 (R): CB 30.040 30.040 30.723 -0.683
RESID 85 (R): H 7.596 7.596 7.306 0.290
RESID 86 (V): N 110.039 110.039 119.274 -9.235
RESID 86 (V): HA 3.799 3.799 2.822 0.977
RESID 86 (V): CA 58.266 58.266 59.322 -1.056
RESID 86 (V): CB 34.226 34.226 32.903 1.323
RESID 86 (V): H 6.570 6.570 6.862 -0.292
RESID 87 (F): HA 4.322 4.322 4.563 -0.241
RESID 87 (F): C 173.471 173.471 174.539 -1.068
RESID 87 (F): CA 55.377 55.377 55.417 -0.040
RESID 87 (F): CB 37.384 37.384 38.646 -1.262
RESID 88 (W): N 118.538 118.538 122.520 -3.982
RESID 88 (W): HA 4.802 4.802 4.917 -0.115
RESID 88 (W): C 179.297 179.297 177.434 1.863
RESID 88 (W): CA 57.237 57.237 57.899 -0.662
RESID 88 (W): CB 31.550 31.550 30.490 1.060
RESID 88 (W): H 6.633 6.633 7.989 -1.356
RESID 89 (H): N 122.693 122.693 117.482 5.211
RESID 89 (H): HA 4.371 4.371 4.477 -0.106
RESID 89 (H): C 175.621 175.621 177.078 -1.457
RESID 89 (H): CA 58.121 58.121 60.266 -2.145
RESID 89 (H): CB 32.712 32.712 31.433 1.279
RESID 89 (H): H 9.473 9.473 9.705 -0.232
RESID 90 (K): N 120.826 120.826 118.403 2.423
RESID 90 (K): HA 4.111 4.111 4.426 -0.315
RESID 90 (K): C 177.228 177.228 175.538 1.690
RESID 90 (K): CA 58.242 58.242 57.558 0.684
RESID 90 (K): CB 32.482 32.482 34.032 -1.550
RESID 90 (K): H 8.741 8.741 9.134 -0.393
RESID 91 (N): N 117.166 117.166 115.639 1.527
RESID 91 (N): HA 4.316 4.316 4.658 -0.342
RESID 91 (N): C 173.391 173.391 174.117 -0.726
RESID 91 (N): CA 55.335 55.335 53.211 2.124
RESID 91 (N): CB 37.385 37.385 37.767 -0.383
RESID 91 (N): H 8.906 8.906 7.998 0.908
RESID 92 (E): N 116.991 116.991 120.681 -3.690
RESID 92 (E): HA 4.287 4.287 4.252 0.035
RESID 92 (E): C 173.188 173.188 175.510 -2.322
RESID 92 (E): CA 53.271 53.271 56.077 -2.806
RESID 92 (E): CB 30.454 30.454 29.238 1.216
RESID 92 (E): H 7.738 7.738 8.242 -0.504
RESID 95 (N): HA 4.644 4.644 4.774 -0.130
RESID 95 (N): C 175.699 175.699 175.604 0.095
RESID 95 (N): CA 53.459 53.459 53.781 -0.322
RESID 95 (N): CB 38.725 38.725 39.781 -1.056
RESID 96 (S): N 116.489 116.489 117.302 -0.813
RESID 96 (S): HA 4.405 4.405 4.496 -0.091
RESID 96 (S): C 174.831 174.831 173.539 1.292
RESID 96 (S): CA 58.753 58.753 58.922 -0.169
RESID 96 (S): CB 64.216 64.216 63.461 0.755
RESID 96 (S): H 8.118 8.118 7.870 0.248
RESID 97 (Q): N 121.023 121.023 125.914 -4.891
RESID 97 (Q): HA 4.252 4.252 4.320 -0.068
RESID 97 (Q): C 176.063 176.063 175.081 0.982
RESID 97 (Q): CA 55.957 55.957 55.359 0.598
RESID 97 (Q): CB 29.528 29.528 29.238 0.291
RESID 97 (Q): H 8.371 8.371 8.838 -0.467
RESID 98 (G): N 110.498 110.498 112.714 -2.216
RESID 98 (G): C 172.460 172.460 172.759 -0.299
RESID 98 (G): CA 44.936 44.936 45.600 -0.664
RESID 98 (G): H 8.080 8.080 8.120 -0.040
RESID 99 (E): N 119.919 119.919 119.751 0.168
RESID 99 (E): HA 4.271 4.271 3.758 0.513
RESID 99 (E): C 176.605 176.605 174.654 1.951
RESID 99 (E): CA 56.508 56.508 56.316 0.192
RESID 99 (E): CB 29.469 29.469 27.811 1.657
RESID 99 (E): H 8.004 8.004 7.885 0.119
RESID 100 (N): HA 5.280 5.280 5.074 0.206
RESID 100 (N): CA 53.381 53.381 53.219 0.162
RESID 100 (N): CB 41.917 41.917 40.319 1.598
RESID 101 (C): N 121.118 121.118 120.505 0.613
RESID 101 (C): HA 5.490 5.490 5.302 0.188
RESID 101 (C): CA 59.338 59.338 58.626 0.712
RESID 101 (C): CB 43.778 43.778 31.310 12.468
RESID 101 (C): H 9.707 9.707 9.162 0.545
RESID 102 (V): HA 5.186 5.186 5.615 -0.429
RESID 102 (V): C 175.530 175.530 174.036 1.494
RESID 102 (V): CA 63.033 63.033 60.642 2.391
RESID 102 (V): CB 35.154 35.154 34.944 0.210
RESID 103 (V): N 115.890 115.890 127.532 -11.642
RESID 103 (V): HA 5.348 5.348 4.961 0.387
RESID 103 (V): C 175.136 175.136 173.834 1.302
RESID 103 (V): CA 57.737 57.737 59.350 -1.613
RESID 103 (V): CB 35.134 35.134 35.883 -0.749
RESID 103 (V): H 8.698 8.698 8.863 -0.165
RESID 104 (L): N 124.477 124.477 129.183 -4.706
RESID 104 (L): HA 4.976 4.976 4.940 0.036
RESID 104 (L): C 176.248 176.248 175.559 0.689
RESID 104 (L): CA 54.993 54.993 54.879 0.114
RESID 104 (L): CB 44.842 44.842 42.190 2.652
RESID 104 (L): H 9.453 9.453 9.025 0.428
RESID 105 (V): N 123.109 123.109 125.078 -1.969
RESID 105 (V): HA 5.015 5.015 5.050 -0.035
RESID 105 (V): C 173.635 173.635 173.824 -0.189
RESID 105 (V): CA 61.233 61.233 59.103 2.130
RESID 105 (V): CB 36.634 36.634 36.627 0.007
RESID 105 (V): H 9.477 9.477 9.044 0.433
RESID 106 (Y): N 136.491 136.491 128.288 8.203
RESID 106 (Y): HA 4.465 4.465 4.492 -0.027
RESID 106 (Y): C 175.009 175.009 174.081 0.928
RESID 106 (Y): CA 57.049 57.049 57.411 -0.362
RESID 106 (Y): CB 37.951 37.951 37.402 0.549
RESID 106 (Y): H 9.509 9.509 8.482 1.027
RESID 107 (N): N 124.433 124.433 124.140 0.293
RESID 107 (N): HA 4.550 4.550 4.964 -0.414
RESID 107 (N): C 173.919 173.919 174.267 -0.348
RESID 107 (N): CA 52.609 52.609 52.634 -0.025
RESID 107 (N): CB 41.010 41.010 41.329 -0.319
RESID 107 (N): H 8.329 8.329 8.303 0.026
RESID 108 (Q): N 119.681 119.681 119.150 0.531
RESID 108 (Q): HA 3.654 3.654 3.969 -0.315
RESID 108 (Q): C 175.060 175.060 174.370 0.690
RESID 108 (Q): CA 57.606 57.606 56.758 0.848
RESID 108 (Q): CB 26.264 26.264 26.919 -0.655
RESID 108 (Q): H 8.558 8.558 8.888 -0.330
RESID 109 (D): N 109.712 109.712 113.391 -3.679
RESID 109 (D): HA 3.977 3.977 4.040 -0.063
RESID 109 (D): C 174.354 174.354 174.676 -0.322
RESID 109 (D): CA 55.199 55.199 55.449 -0.250
RESID 109 (D): CB 40.026 40.026 40.532 -0.506
RESID 109 (D): H 8.199 8.199 8.544 -0.345
RESID 110 (K): N 115.590 115.590 113.993 1.597
RESID 110 (K): HA 4.552 4.552 4.455 0.097
RESID 110 (K): C 174.674 174.674 174.420 0.254
RESID 110 (K): CA 55.469 55.469 54.273 1.196
RESID 110 (K): CB 35.589 35.589 35.467 0.122
RESID 110 (K): H 7.081 7.081 7.041 0.040
RESID 111 (W): N 122.248 122.248 122.942 -0.694
RESID 111 (W): HA 5.073 5.073 4.877 0.196
RESID 111 (W): C 175.920 175.920 176.482 -0.562
RESID 111 (W): CA 57.189 57.189 58.128 -0.939
RESID 111 (W): CB 30.869 30.869 30.026 0.843
RESID 111 (W): H 8.650 8.650 8.475 0.175
RESID 112 (A): N 124.184 124.184 124.859 -0.675
RESID 112 (A): HA 4.168 4.168 4.705 -0.537
RESID 112 (A): C 174.995 174.995 175.175 -0.180
RESID 112 (A): CA 52.315 52.315 51.370 0.945
RESID 112 (A): CB 16.882 16.882 21.939 -5.057
RESID 112 (A): H 8.790 8.790 8.935 -0.145
RESID 113 (W): N 118.725 118.725 119.182 -0.457
RESID 113 (W): HA 6.156 6.156 5.388 0.768
RESID 113 (W): C 177.471 177.471 177.056 0.415
RESID 113 (W): CA 54.615 54.615 55.423 -0.808
RESID 113 (W): CB 32.374 32.374 29.642 2.732
RESID 113 (W): H 8.969 8.969 9.097 -0.128
RESID 114 (N): N 120.479 120.479 119.257 1.222
RESID 114 (N): HA 5.490 5.490 5.563 -0.073
RESID 114 (N): C 174.708 174.708 173.631 1.077
RESID 114 (N): CA 51.758 51.758 52.490 -0.732
RESID 114 (N): CB 42.018 42.018 43.214 -1.196
RESID 114 (N): H 9.518 9.518 9.006 0.512
RESID 115 (D): N 118.209 118.209 123.673 -5.464
RESID 115 (D): HA 5.871 5.871 5.026 0.845
RESID 115 (D): C 174.291 174.291 175.573 -1.282
RESID 115 (D): CA 52.187 52.187 54.295 -2.108
RESID 115 (D): CB 40.504 40.504 41.584 -1.079
RESID 115 (D): H 8.563 8.563 8.682 -0.119
RESID 116 (V): N 118.669 118.669 119.313 -0.644
RESID 116 (V): HA 4.895 4.895 4.866 0.029
RESID 116 (V): C 172.334 172.334 173.300 -0.966
RESID 116 (V): CA 58.281 58.281 57.899 0.382
RESID 116 (V): CB 34.333 34.333 35.460 -1.127
RESID 116 (V): H 9.369 9.369 8.702 0.667
RESID 117 (P): HA 4.934 4.934 4.430 0.504
RESID 117 (P): CA 63.076 63.076 63.072 0.004
RESID 117 (P): CB 32.359 32.359 31.594 0.765
RESID 118 (C): HA 4.450 4.450 4.175 0.275
RESID 118 (C): C 175.583 175.583 175.573 0.010
RESID 118 (C): CA 58.904 58.904 60.798 -1.894
RESID 118 (C): CB 43.841 43.841 26.693 17.148
RESID 119 (N): N 117.251 117.251 115.332 1.919
RESID 119 (N): HA 4.913 4.913 4.697 0.216
RESID 119 (N): C 174.849 174.849 174.921 -0.072
RESID 119 (N): CA 53.142 53.142 53.469 -0.327
RESID 119 (N): CB 37.076 37.076 38.569 -1.494
RESID 119 (N): H 8.411 8.411 8.462 -0.051
RESID 120 (F): N 123.415 123.415 122.186 1.229
RESID 120 (F): HA 4.546 4.546 4.636 -0.090
RESID 120 (F): C 173.156 173.156 174.681 -1.525
RESID 120 (F): CA 58.360 58.360 57.608 0.752
RESID 120 (F): CB 40.449 40.449 41.138 -0.689
RESID 120 (F): H 8.097 8.097 7.823 0.274
RESID 121 (E): N 119.143 119.143 123.945 -4.802
RESID 121 (E): HA 4.553 4.553 4.911 -0.358
RESID 121 (E): C 174.732 174.732 174.408 0.324
RESID 121 (E): CA 54.588 54.588 54.483 0.105
RESID 121 (E): CB 30.420 30.420 30.977 -0.557
RESID 121 (E): H 7.012 7.012 7.661 -0.649
RESID 122 (A): N 125.793 125.793 124.242 1.551
RESID 122 (A): HA 4.471 4.471 4.341 0.130
RESID 122 (A): C 177.616 177.616 175.252 2.364
RESID 122 (A): CA 51.243 51.243 51.151 0.092
RESID 122 (A): CB 20.602 20.602 20.408 0.194
RESID 122 (A): H 8.441 8.441 9.096 -0.655
RESID 123 (S): N 115.420 115.420 114.824 0.596
RESID 123 (S): HA 4.522 4.522 4.728 -0.206
RESID 123 (S): C 172.514 172.514 174.235 -1.721
RESID 123 (S): CA 60.661 60.661 57.405 3.256
RESID 123 (S): CB 62.943 62.943 64.077 -1.134
RESID 123 (S): H 7.716 7.716 8.083 -0.367
RESID 124 (R): N 112.529 112.529 120.180 -7.651
RESID 124 (R): HA 5.490 5.490 4.878 0.612
RESID 124 (R): C 173.779 173.779 173.693 0.086
RESID 124 (R): CA 55.939 55.939 55.767 0.172
RESID 124 (R): CB 31.925 31.925 34.244 -2.319
RESID 124 (R): H 8.840 8.840 9.100 -0.260
RESID 125 (I): N 116.525 116.525 124.296 -7.771
RESID 125 (I): HA 4.718 4.718 4.958 -0.240
RESID 125 (I): C 175.656 175.656 174.615 1.041
RESID 125 (I): CA 60.836 60.836 59.586 1.250
RESID 125 (I): CB 41.558 41.558 40.859 0.699
RESID 125 (I): H 6.989 6.989 8.098 -1.109
RESID 126 (C): N 123.910 123.910 126.408 -2.498
RESID 126 (C): HA 5.570 5.570 5.262 0.308
RESID 126 (C): C 173.662 173.662 173.445 0.217
RESID 126 (C): CA 51.840 51.840 57.431 -5.591
RESID 126 (C): CB 39.141 39.141 30.187 8.954
RESID 126 (C): H 8.288 8.288 9.029 -0.741
RESID 127 (K): N 124.170 124.170 123.270 0.900
RESID 127 (K): HA 5.619 5.619 5.649 -0.030
RESID 127 (K): C 174.637 174.637 174.889 -0.252
RESID 127 (K): CA 55.235 55.235 54.890 0.345
RESID 127 (K): CB 38.518 38.518 36.028 2.490
RESID 127 (K): H 9.681 9.681 9.444 0.237
RESID 128 (I): N 129.226 129.226 125.793 3.433
RESID 128 (I): HA 4.900 4.900 4.666 0.234
RESID 128 (I): C 172.463 172.463 173.172 -0.709
RESID 128 (I): CA 58.384 58.384 57.576 0.808
RESID 128 (I): CB 43.888 43.888 41.693 2.195
RESID 128 (I): H 9.205 9.205 9.204 0.001
RESID 129 (P): HA 4.991 4.991 4.338 0.653
RESID 129 (P): C 177.954 177.954 177.041 0.913
RESID 129 (P): CA 62.624 62.624 62.883 -0.259
RESID 129 (P): CB 32.501 32.501 31.734 0.767
RESID 130 (G): N 110.745 110.745 111.863 -1.118
RESID 130 (G): C 175.022 175.022 175.950 -0.928
RESID 130 (G): CA 46.256 46.256 46.833 -0.577
RESID 130 (G): H 8.673 8.673 8.980 -0.307
RESID 131 (T): N 112.246 112.246 111.848 0.398
RESID 131 (T): HA 4.427 4.427 3.721 0.706
RESID 131 (T): C 175.259 175.259 175.893 -0.634
RESID 131 (T): CA 61.500 61.500 65.421 -3.921
RESID 131 (T): CB 69.998 69.998 66.558 3.440
RESID 131 (T): H 7.870 7.870 8.286 -0.416
RESID 132 (T): N 116.455 116.455 117.875 -1.420
RESID 132 (T): HA 4.281 4.281 3.961 0.320
RESID 132 (T): C 174.867 174.867 175.396 -0.529
RESID 132 (T): CA 62.453 62.453 64.637 -2.184
RESID 132 (T): CB 69.868 69.868 68.433 1.435
RESID 132 (T): H 8.120 8.120 8.177 -0.057
RESID 133 (L): N 124.001 124.001 118.461 5.540
RESID 133 (L): HA 4.262 4.262 4.067 0.195
RESID 133 (L): C 177.365 177.365 178.082 -0.717
RESID 133 (L): CA 55.747 55.747 56.389 -0.642
RESID 133 (L): CB 42.322 42.322 40.499 1.823
RESID 133 (L): H 8.117 8.117 7.957 0.160
RESID 134 (N): N 119.222 119.222 117.222 2.000
RESID 134 (N): HA 4.621 4.621 4.638 -0.017
RESID 134 (N): C 175.725 175.725 176.174 -0.449
RESID 134 (N): CA 53.625 53.625 54.903 -1.278
RESID 134 (N): CB 38.836 38.836 39.686 -0.850
RESID 134 (N): H 8.325 8.325 7.768 0.557
RESID 135 (A): N 123.649 123.649 121.938 1.711
RESID 135 (A): HA 4.129 4.129 4.484 -0.355
RESID 135 (A): C 179.061 179.061 178.468 0.593
RESID 135 (A): CA 53.932 53.932 52.286 1.646
RESID 135 (A): CB 18.939 18.939 18.330 0.609
RESID 135 (A): H 8.205 8.205 7.267 0.938
RESID 136 (E): N 119.187 119.187 120.338 -1.151
RESID 136 (E): HA 4.205 4.205 4.008 0.197
RESID 136 (E): C 177.504 177.504 178.434 -0.930
RESID 136 (E): CA 57.879 57.879 59.773 -1.895
RESID 136 (E): CB 29.646 29.646 29.139 0.507
RESID 136 (E): H 8.349 8.349 8.100 0.249
RESID 137 (N): N 118.988 118.988 116.817 2.171
RESID 137 (N): HA 4.637 4.637 4.657 -0.020
RESID 137 (N): C 176.785 176.785 177.492 -0.707
RESID 137 (N): CA 54.474 54.474 55.507 -1.033
RESID 137 (N): CB 38.709 38.709 37.379 1.330
RESID 137 (N): H 8.259 8.259 8.428 -0.169
RESID 138 (L): N 121.438 121.438 122.367 -0.929
RESID 138 (L): HA 4.135 4.135 4.086 0.049
RESID 138 (L): C 178.872 178.872 178.532 0.340
RESID 138 (L): CA 56.927 56.927 57.858 -0.931
RESID 138 (L): CB 42.001 42.001 41.132 0.869
RESID 138 (L): H 8.084 8.084 7.553 0.531
RESID 139 (Y): N 120.558 120.558 119.652 0.906
RESID 139 (Y): HA 4.286 4.286 4.417 -0.131
RESID 139 (Y): C 177.587 177.587 178.654 -1.067
RESID 139 (Y): CA 60.145 60.145 60.364 -0.219
RESID 139 (Y): CB 38.366 38.366 38.675 -0.308
RESID 139 (Y): H 8.130 8.130 8.678 -0.548
RESID 140 (F): N 120.508 120.508 120.406 0.102
RESID 140 (F): HA 4.355 4.355 4.198 0.157
RESID 140 (F): C 177.425 177.425 176.643 0.782
RESID 140 (F): CA 59.630 59.630 60.917 -1.287
RESID 140 (F): CB 39.252 39.252 39.164 0.088
RESID 140 (F): H 8.275 8.275 8.338 -0.063
RESID 141 (Q): N 119.274 119.274 117.585 1.689
RESID 141 (Q): HA 4.113 4.113 4.080 0.033
RESID 141 (Q): C 176.976 176.976 175.959 1.017
RESID 141 (Q): CA 57.363 57.363 56.815 0.548
RESID 141 (Q): CB 29.028 29.028 29.386 -0.358
RESID 141 (Q): H 8.250 8.250 7.890 0.360
N HA C CA CB H
RESID 3 (C): 0.307 0.638 -1.367 -4.445 13.393 0.271
RESID 5 (I): ----- 0.180 0.094 -0.989 0.935 -----
RESID 6 (D): -2.416 -0.506 ----- ----- ----- 0.395
RESID 7 (W): -2.094 0.054 0.160 -0.157 0.272 0.156
RESID 8 (R): -5.104 0.416 0.507 -0.428 2.059 0.395
RESID 9 (A): -1.938 0.468 0.414 0.715 2.825 0.274
RESID 10 (F): -6.856 -0.560 -0.353 1.021 -0.516 -0.918
RESID 11 (Q): 1.847 -0.141 -0.017 -0.649 -1.332 0.081
RESID 12 (S): 0.690 -0.286 0.279 1.111 -3.130 -0.070
RESID 13 (N): -2.844 0.354 0.988 0.007 2.845 0.210
RESID 14 (C): 0.171 0.393 0.836 -4.217 14.231 -0.179
RESID 15 (Y): -0.071 0.228 2.085 2.050 3.182 0.853
RESID 16 (F): -0.545 0.159 0.161 -0.030 -2.190 -0.496
RESID 17 (P): ----- 0.374 0.399 -0.119 -0.102 -----
RESID 18 (L): 0.018 0.157 0.160 1.150 1.173 -0.071
RESID 19 (T): -2.786 0.234 1.836 1.440 0.762 -0.272
RESID 20 (D): 0.828 -0.141 -0.692 0.088 -1.768 0.964
RESID 21 (N): -1.261 0.211 1.874 -1.390 0.804 -0.496
RESID 22 (K): -3.769 0.209 1.385 0.994 3.248 0.392
RESID 23 (T): -9.018 0.561 2.640 0.935 1.721 0.029
RESID 24 (W): -0.316 -0.807 1.477 2.220 1.520 0.316
RESID 25 (A): 0.194 -0.099 2.306 0.486 -0.023 1.241
RESID 26 (E): -2.073 0.062 0.661 -0.611 0.952 -0.403
RESID 27 (S): 4.595 -0.222 -2.073 0.635 -0.511 0.106
RESID 28 (E): 3.879 0.213 1.477 0.917 -2.352 0.506
RESID 29 (R): 2.125 -0.058 1.882 0.845 0.001 0.389
RESID 30 (N): 3.388 -0.259 2.301 2.829 0.402 -0.005
RESID 31 (C): -0.975 -0.319 1.930 -1.761 6.596 0.330
RESID 32 (S): 3.990 0.504 2.325 0.833 0.249 0.275
RESID 33 (G): 1.726 ----- -0.420 -0.715 ----- -0.279
RESID 34 (M): -2.101 0.083 -0.514 0.433 1.317 -0.012
RESID 35 (G): -0.457 ----- 0.387 0.416 ----- -0.127
RESID 36 (A): 1.173 -0.412 -0.856 -1.231 2.517 0.593
RESID 37 (H): -2.675 -0.437 0.965 -0.496 0.289 -0.385
RESID 38 (L): 1.738 0.189 0.835 0.599 0.792 0.669
RESID 39 (M): -1.861 -0.567 -1.127 3.162 4.318 -0.046
RESID 40 (T): 6.426 -0.214 -0.428 0.079 2.376 -1.481
RESID 41 (I): ----- 0.172 -0.686 -2.548 0.769 -----
RESID 42 (S): 1.330 -0.133 0.130 0.866 -0.746 -0.555
RESID 43 (T): -4.452 -0.006 -0.593 -0.848 1.113 -0.637
RESID 44 (E): -0.063 -0.487 0.429 -0.444 0.818 0.226
RESID 45 (A): -2.379 -0.297 0.523 0.273 0.222 -0.172
RESID 46 (E): -0.792 -0.067 -0.918 -0.309 1.129 0.009
RESID 47 (Q): 0.822 -0.226 -1.861 0.981 1.292 -0.730
RESID 48 (N): -3.125 -0.079 -0.270 -0.423 -0.268 0.116
RESID 49 (F): 0.634 -0.193 -0.202 -1.035 -1.085 -0.608
RESID 50 (I): -3.564 -0.477 -0.121 -2.581 0.986 -0.518
RESID 51 (I): -1.820 -0.161 1.241 1.123 0.670 -0.157
RESID 52 (Q): -0.534 -0.247 0.188 0.094 0.440 -0.832
RESID 53 (F): -2.783 0.141 -0.910 -2.376 -0.567 -0.123
RESID 54 (L): -1.610 0.166 -0.969 -0.615 -0.008 -0.482
RESID 55 (D): 1.859 0.037 0.771 -0.660 -0.129 -0.159
RESID 56 (R): -0.541 0.322 2.837 2.661 2.195 0.095
RESID 57 (R): 6.490 -0.141 1.909 2.926 -0.239 1.722
RESID 58 (L): -3.300 0.244 0.896 0.439 -0.684 0.333
RESID 59 (S): 0.397 0.564 0.207 0.324 1.536 -0.010
RESID 60 (Y): -3.617 -0.507 0.141 -0.091 2.097 -0.194
RESID 61 (F): 1.693 0.486 -0.371 0.886 1.522 0.853
RESID 62 (L): -6.279 0.262 1.582 -1.772 2.207 -0.884
RESID 63 (G): -3.177 ----- -0.551 2.558 ----- 0.022
RESID 64 (L): 1.646 -0.573 ----- 0.399 -1.988 -1.391
RESID 65 (R): 0.269 0.080 0.605 1.413 0.445 -0.924
RESID 66 (D): 6.699 -0.115 2.261 0.203 -4.267 0.510
RESID 67 (E): -0.125 -0.602 -0.462 3.603 -0.056 0.040
RESID 68 (N): -8.119 0.492 0.363 -3.157 1.477 -0.472
RESID 69 (A): -2.327 -0.539 1.290 1.320 -1.557 -0.666
RESID 70 (K): -4.198 -0.021 0.129 -1.173 -0.640 -1.426
RESID 71 (G): ----- ----- 1.383 0.565 ----- -----
RESID 72 (Q): 3.832 -0.212 -0.800 -0.313 -0.909 -0.124
RESID 73 (W): -4.084 -0.774 -0.665 -0.518 -0.972 -2.087
RESID 74 (R): 2.153 -0.130 1.344 -0.812 1.492 -0.382
RESID 75 (W): 2.807 0.079 1.908 -1.864 0.868 -0.393
RESID 76 (V): ----- 0.248 0.783 1.050 0.624 -----
RESID 77 (D): 5.027 -0.739 -0.060 0.248 0.223 -0.216
RESID 78 (Q): -6.807 0.071 1.018 0.030 -1.211 0.213
RESID 79 (T): 1.544 -0.325 -0.325 -0.285 0.598 0.127
RESID 80 (P): ----- 0.010 0.587 0.456 -0.196 -----
RESID 81 (F): 2.203 0.554 -0.429 -0.744 0.054 0.938
RESID 82 (N): 3.275 0.280 0.257 -2.099 1.599 0.585
RESID 83 (P): ----- -0.066 -0.234 -1.003 0.659 -----
RESID 84 (R): -2.165 0.081 1.113 -0.639 1.254 -0.563
RESID 85 (R): 4.875 0.188 -1.141 -1.140 -0.683 0.290
RESID 86 (V): -9.235 0.977 ----- -1.056 1.323 -0.292
RESID 87 (F): ----- -0.241 -1.068 -0.040 -1.262 -----
RESID 88 (W): -3.982 -0.115 1.863 -0.662 1.060 -1.356
RESID 89 (H): 5.211 -0.106 -1.457 -2.145 1.279 -0.232
RESID 90 (K): 2.423 -0.315 1.690 0.684 -1.550 -0.393
RESID 91 (N): 1.527 -0.342 -0.726 2.124 -0.383 0.908
RESID 92 (E): -3.690 0.035 -2.322 -2.806 1.216 -0.504
RESID 95 (N): ----- -0.130 0.095 -0.322 -1.056 -----
RESID 96 (S): -0.813 -0.091 1.292 -0.169 0.755 0.248
RESID 97 (Q): -4.891 -0.068 0.982 0.598 0.291 -0.467
RESID 98 (G): -2.216 ----- -0.299 -0.664 ----- -0.040
RESID 99 (E): 0.168 0.513 1.951 0.192 1.657 0.119
RESID 100 (N): ----- 0.206 ----- 0.162 1.598 -----
RESID 101 (C): 0.613 0.188 ----- 0.712 12.468 0.545
RESID 102 (V): ----- -0.429 1.494 2.391 0.210 -----
RESID 103 (V): -11.642 0.387 1.302 -1.613 -0.749 -0.165
RESID 104 (L): -4.706 0.036 0.689 0.114 2.652 0.428
RESID 105 (V): -1.969 -0.035 -0.189 2.130 0.007 0.433
RESID 106 (Y): 8.203 -0.027 0.928 -0.362 0.549 1.027
RESID 107 (N): 0.293 -0.414 -0.348 -0.025 -0.319 0.026
RESID 108 (Q): 0.531 -0.315 0.690 0.848 -0.655 -0.330
RESID 109 (D): -3.679 -0.063 -0.322 -0.250 -0.506 -0.345
RESID 110 (K): 1.597 0.097 0.254 1.196 0.122 0.040
RESID 111 (W): -0.694 0.196 -0.562 -0.939 0.843 0.175
RESID 112 (A): -0.675 -0.537 -0.180 0.945 -5.057 -0.145
RESID 113 (W): -0.457 0.768 0.415 -0.808 2.732 -0.128
RESID 114 (N): 1.222 -0.073 1.077 -0.732 -1.196 0.512
RESID 115 (D): -5.464 0.845 -1.282 -2.108 -1.079 -0.119
RESID 116 (V): -0.644 0.029 -0.966 0.382 -1.127 0.667
RESID 117 (P): ----- 0.504 ----- 0.004 0.765 -----
RESID 118 (C): ----- 0.275 0.010 -1.894 17.148 -----
RESID 119 (N): 1.919 0.216 -0.072 -0.327 -1.494 -0.051
RESID 120 (F): 1.229 -0.090 -1.525 0.752 -0.689 0.274
RESID 121 (E): -4.802 -0.358 0.324 0.105 -0.557 -0.649
RESID 122 (A): 1.551 0.130 2.364 0.092 0.194 -0.655
RESID 123 (S): 0.596 -0.206 -1.721 3.256 -1.134 -0.367
RESID 124 (R): -7.651 0.612 0.086 0.172 -2.319 -0.260
RESID 125 (I): -7.771 -0.240 1.041 1.250 0.699 -1.109
RESID 126 (C): -2.498 0.308 0.217 -5.591 8.954 -0.741
RESID 127 (K): 0.900 -0.030 -0.252 0.345 2.490 0.237
RESID 128 (I): 3.433 0.234 -0.709 0.808 2.195 0.001
RESID 129 (P): ----- 0.653 0.913 -0.259 0.767 -----
RESID 130 (G): -1.118 ----- -0.928 -0.577 ----- -0.307
RESID 131 (T): 0.398 0.706 -0.634 -3.921 3.440 -0.416
RESID 132 (T): -1.420 0.320 -0.529 -2.184 1.435 -0.057
RESID 133 (L): 5.540 0.195 -0.717 -0.642 1.823 0.160
RESID 134 (N): 2.000 -0.017 -0.449 -1.278 -0.850 0.557
RESID 135 (A): 1.711 -0.355 0.593 1.646 0.609 0.938
RESID 136 (E): -1.151 0.197 -0.930 -1.895 0.507 0.249
RESID 137 (N): 2.171 -0.020 -0.707 -1.033 1.330 -0.169
RESID 138 (L): -0.929 0.049 0.340 -0.931 0.869 0.531
RESID 139 (Y): 0.906 -0.131 -1.067 -0.219 -0.308 -0.548
RESID 140 (F): 0.102 0.157 0.782 -1.287 0.088 -0.063
RESID 141 (Q): 1.689 0.033 1.017 0.548 -0.358 0.360
DATA CS_STAT_INFO N RMS: 3.515 ppm Count: 122 Average Difference: 0.578 +/- 3.481 ppm
DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 143 Average Difference: -0.021 +/- 0.349 ppm
DATA CS_STAT_INFO C RMS: 1.117 ppm Count: 131 Average Difference: -0.272 +/- 1.087 ppm
DATA CS_STAT_INFO CA RMS: 1.500 ppm Count: 136 Average Difference: 0.097 +/- 1.502 ppm
DATA CS_STAT_INFO CB RMS: 3.088 ppm Count: 130 Average Difference: -0.895 +/- 2.967 ppm
DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 122 Average Difference: 0.057 +/- 0.577 ppm
############################################################################
For conformer 15:
Atom Original Corrected SPARTA Difference
RESID 2 (V): HA 3.787 3.787 4.053 -0.266
RESID 2 (V): C 172.250 172.250 174.525 -2.275
RESID 2 (V): CA 61.294 61.294 62.998 -1.704
RESID 2 (V): CB 33.708 33.708 31.561 2.147
RESID 3 (C): N 121.988 121.988 126.690 -4.702
RESID 3 (C): HA 5.205 5.205 4.927 0.278
RESID 3 (C): C 171.993 171.993 172.894 -0.901
RESID 3 (C): CA 52.044 52.044 56.628 -4.584
RESID 3 (C): CB 39.461 39.461 29.269 10.192
RESID 3 (C): H 8.628 8.628 8.389 0.239
RESID 5 (I): HA 3.823 3.823 3.893 -0.070
RESID 5 (I): C 176.622 176.622 176.360 0.262
RESID 5 (I): CA 63.300 63.300 63.103 0.197
RESID 5 (I): CB 38.044 38.044 37.867 0.177
RESID 6 (D): N 117.894 117.894 118.094 -0.200
RESID 6 (D): HA 4.344 4.344 4.540 -0.196
RESID 6 (D): H 8.606 8.606 8.437 0.169
RESID 7 (W): N 120.564 120.564 119.897 0.667
RESID 7 (W): HA 4.690 4.690 4.751 -0.061
RESID 7 (W): C 176.415 176.415 176.834 -0.419
RESID 7 (W): CA 58.038 58.038 57.585 0.453
RESID 7 (W): CB 28.771 28.771 29.983 -1.212
RESID 7 (W): H 8.208 8.208 7.518 0.690
RESID 8 (R): N 119.872 119.872 120.791 -0.919
RESID 8 (R): HA 4.686 4.686 4.598 0.088
RESID 8 (R): C 176.146 176.146 175.126 1.020
RESID 8 (R): CA 53.941 53.941 53.660 0.281
RESID 8 (R): CB 31.563 31.563 30.815 0.748
RESID 8 (R): H 9.456 9.456 9.293 0.163
RESID 9 (A): N 127.265 127.265 128.771 -1.506
RESID 9 (A): HA 5.391 5.391 4.827 0.564
RESID 9 (A): C 176.927 176.927 176.397 0.530
RESID 9 (A): CA 52.010 52.010 51.128 0.882
RESID 9 (A): CB 22.663 22.663 20.258 2.405
RESID 9 (A): H 8.819 8.819 8.654 0.165
RESID 10 (F): N 120.450 120.450 127.079 -6.629
RESID 10 (F): HA 4.194 4.194 4.759 -0.565
RESID 10 (F): C 174.606 174.606 174.596 0.010
RESID 10 (F): CA 58.526 58.526 57.319 1.208
RESID 10 (F): CB 40.861 40.861 41.366 -0.505
RESID 10 (F): H 8.202 8.202 8.833 -0.631
RESID 11 (Q): N 126.391 126.391 122.817 3.574
RESID 11 (Q): HA 3.461 3.461 3.443 0.018
RESID 11 (Q): C 175.859 175.859 176.205 -0.346
RESID 11 (Q): CA 57.252 57.252 58.332 -1.080
RESID 11 (Q): CB 25.962 25.962 27.072 -1.109
RESID 11 (Q): H 8.872 8.872 8.524 0.348
RESID 12 (S): N 113.087 113.087 116.667 -3.580
RESID 12 (S): HA 4.252 4.252 4.258 -0.006
RESID 12 (S): C 173.339 173.339 175.139 -1.800
RESID 12 (S): CA 59.795 59.795 59.977 -0.182
RESID 12 (S): CB 62.943 62.943 63.722 -0.779
RESID 12 (S): H 8.189 8.189 8.056 0.133
RESID 13 (N): N 118.336 118.336 120.538 -2.202
RESID 13 (N): HA 5.256 5.256 4.765 0.491
RESID 13 (N): C 174.330 174.330 174.114 0.216
RESID 13 (N): CA 52.342 52.342 52.797 -0.455
RESID 13 (N): CB 43.458 43.458 39.863 3.595
RESID 13 (N): H 8.242 8.242 7.703 0.539
RESID 14 (C): N 118.315 118.315 116.821 1.494
RESID 14 (C): HA 5.861 5.861 5.212 0.649
RESID 14 (C): C 174.314 174.314 173.246 1.068
RESID 14 (C): CA 53.685 53.685 58.303 -4.618
RESID 14 (C): CB 44.019 44.019 30.029 13.990
RESID 14 (C): H 8.592 8.592 8.410 0.182
RESID 15 (Y): N 121.588 121.588 120.607 0.981
RESID 15 (Y): HA 5.777 5.777 5.533 0.244
RESID 15 (Y): C 176.333 176.333 174.370 1.963
RESID 15 (Y): CA 57.616 57.616 55.607 2.009
RESID 15 (Y): CB 44.583 44.583 41.410 3.173
RESID 15 (Y): H 9.947 9.947 9.526 0.421
RESID 16 (F): N 121.989 121.989 122.219 -0.230
RESID 16 (F): HA 4.911 4.911 4.822 0.089
RESID 16 (F): C 172.937 172.937 172.809 0.128
RESID 16 (F): CA 53.398 53.398 53.944 -0.546
RESID 16 (F): CB 40.070 40.070 42.670 -2.600
RESID 16 (F): H 8.717 8.717 9.328 -0.611
RESID 17 (P): HA 5.116 5.116 4.447 0.669
RESID 17 (P): C 175.445 175.445 174.959 0.486
RESID 17 (P): CA 61.488 61.488 61.966 -0.478
RESID 17 (P): CB 31.991 31.991 31.758 0.233
RESID 18 (L): N 126.062 126.062 125.672 0.390
RESID 18 (L): HA 4.681 4.681 4.517 0.164
RESID 18 (L): C 177.391 177.391 177.662 -0.271
RESID 18 (L): CA 55.360 55.360 54.042 1.318
RESID 18 (L): CB 45.482 45.482 43.734 1.748
RESID 18 (L): H 9.054 9.054 9.041 0.013
RESID 19 (T): N 109.256 109.256 112.263 -3.007
RESID 19 (T): HA 4.612 4.612 4.307 0.305
RESID 19 (T): C 175.613 175.613 173.636 1.977
RESID 19 (T): CA 62.236 62.236 61.146 1.090
RESID 19 (T): CB 69.530 69.530 68.978 0.552
RESID 19 (T): H 8.303 8.303 8.556 -0.253
RESID 20 (D): N 121.645 121.645 120.971 0.674
RESID 20 (D): HA 4.457 4.457 4.564 -0.107
RESID 20 (D): C 174.684 174.684 175.596 -0.912
RESID 20 (D): CA 53.118 53.118 53.198 -0.080
RESID 20 (D): CB 40.069 40.069 41.442 -1.373
RESID 20 (D): H 8.834 8.834 7.739 1.095
RESID 21 (N): N 118.648 118.648 119.820 -1.172
RESID 21 (N): HA 4.646 4.646 4.681 -0.035
RESID 21 (N): C 176.542 176.542 174.703 1.839
RESID 21 (N): CA 53.452 53.452 53.099 0.353
RESID 21 (N): CB 39.453 39.453 38.232 1.221
RESID 21 (N): H 8.113 8.113 8.558 -0.445
RESID 22 (K): N 122.470 122.470 124.645 -2.175
RESID 22 (K): HA 4.856 4.856 4.810 0.046
RESID 22 (K): C 176.711 176.711 176.172 0.539
RESID 22 (K): CA 55.665 55.665 53.741 1.924
RESID 22 (K): CB 39.539 39.539 37.352 2.187
RESID 22 (K): H 8.794 8.794 8.660 0.134
RESID 23 (T): N 109.009 109.009 113.652 -4.643
RESID 23 (T): HA 5.647 5.647 4.329 1.318
RESID 23 (T): C 178.411 178.411 175.735 2.676
RESID 23 (T): CA 61.773 61.773 61.118 0.655
RESID 23 (T): CB 71.820 71.820 69.776 2.044
RESID 23 (T): H 8.250 8.250 8.587 -0.337
RESID 24 (W): N 126.345 126.345 123.688 2.657
RESID 24 (W): HA 3.030 3.030 3.667 -0.637
RESID 24 (W): C 178.204 178.204 176.896 1.308
RESID 24 (W): CA 64.581 64.581 62.608 1.973
RESID 24 (W): CB 30.654 30.654 29.428 1.226
RESID 24 (W): H 8.279 8.279 8.384 -0.105
RESID 25 (A): N 119.965 119.965 120.194 -0.229
RESID 25 (A): HA 3.948 3.948 3.941 0.007
RESID 25 (A): C 182.089 182.089 179.796 2.293
RESID 25 (A): CA 55.890 55.890 55.095 0.795
RESID 25 (A): CB 18.255 18.255 18.098 0.157
RESID 25 (A): H 9.634 9.634 8.361 1.273
RESID 26 (E): N 116.492 116.492 118.517 -2.025
RESID 26 (E): HA 4.063 4.063 3.932 0.131
RESID 26 (E): C 179.756 179.756 179.037 0.719
RESID 26 (E): CA 58.295 58.295 59.051 -0.756
RESID 26 (E): CB 30.483 30.483 29.494 0.989
RESID 26 (E): H 7.392 7.392 7.809 -0.417
RESID 27 (S): N 121.197 121.197 116.135 5.062
RESID 27 (S): HA 3.855 3.855 4.005 -0.150
RESID 27 (S): C 174.299 174.299 176.306 -2.007
RESID 27 (S): CA 63.344 63.344 62.393 0.951
RESID 27 (S): CB 62.329 62.329 62.656 -0.327
RESID 27 (S): H 8.596 8.596 8.398 0.198
RESID 28 (E): N 124.173 124.173 119.186 4.987
RESID 28 (E): HA 4.268 4.268 3.838 0.430
RESID 28 (E): C 178.856 178.856 177.930 0.926
RESID 28 (E): CA 58.199 58.199 57.617 0.582
RESID 28 (E): CB 26.900 26.900 29.027 -2.127
RESID 28 (E): H 8.133 8.133 7.442 0.691
RESID 29 (R): N 120.498 120.498 117.535 2.963
RESID 29 (R): HA 4.043 4.043 4.038 0.005
RESID 29 (R): C 179.339 179.339 177.751 1.588
RESID 29 (R): CA 59.691 59.691 58.821 0.870
RESID 29 (R): CB 30.235 30.235 30.375 -0.140
RESID 29 (R): H 7.962 7.962 7.476 0.486
RESID 30 (N): N 119.000 119.000 116.445 2.555
RESID 30 (N): HA 4.447 4.447 4.687 -0.240
RESID 30 (N): C 178.153 178.153 175.614 2.539
RESID 30 (N): CA 57.650 57.650 54.843 2.807
RESID 30 (N): CB 40.436 40.436 39.879 0.557
RESID 30 (N): H 7.960 7.960 7.724 0.236
RESID 31 (C): N 116.301 116.301 116.775 -0.474
RESID 31 (C): HA 4.481 4.481 4.655 -0.174
RESID 31 (C): C 178.072 178.072 175.895 2.177
RESID 31 (C): CA 56.410 56.410 59.456 -3.046
RESID 31 (C): CB 34.709 34.709 28.568 6.141
RESID 31 (C): H 8.477 8.477 7.738 0.739
RESID 32 (S): N 119.834 119.834 115.992 3.842
RESID 32 (S): HA 4.700 4.700 4.353 0.347
RESID 32 (S): C 179.062 179.062 176.840 2.222
RESID 32 (S): CA 61.663 61.663 61.108 0.555
RESID 32 (S): CB 62.655 62.655 61.962 0.693
RESID 32 (S): H 9.206 9.206 8.750 0.456
RESID 33 (G): N 111.632 111.632 109.939 1.693
RESID 33 (G): C 174.861 174.861 175.304 -0.443
RESID 33 (G): CA 46.667 46.667 47.276 -0.609
RESID 33 (G): H 8.053 8.053 8.544 -0.491
RESID 34 (M): N 116.998 116.998 119.310 -2.312
RESID 34 (M): HA 4.596 4.596 4.590 0.006
RESID 34 (M): C 175.356 175.356 176.136 -0.780
RESID 34 (M): CA 54.887 54.887 54.803 0.084
RESID 34 (M): CB 33.959 33.959 32.714 1.245
RESID 34 (M): H 7.441 7.441 7.870 -0.429
RESID 35 (G): N 106.474 106.474 107.256 -0.782
RESID 35 (G): C 173.112 173.112 173.345 -0.233
RESID 35 (G): CA 45.401 45.401 45.396 0.005
RESID 35 (G): H 7.807 7.807 7.989 -0.182
RESID 36 (A): N 121.833 121.833 121.977 -0.144
RESID 36 (A): HA 4.702 4.702 4.640 0.062
RESID 36 (A): C 174.285 174.285 175.566 -1.281
RESID 36 (A): CA 49.721 49.721 51.002 -1.281
RESID 36 (A): CB 24.662 24.662 21.719 2.943
RESID 36 (A): H 7.693 7.693 7.567 0.126
RESID 37 (H): N 111.683 111.683 113.489 -1.806
RESID 37 (H): HA 5.131 5.131 5.118 0.013
RESID 37 (H): C 175.351 175.351 174.589 0.762
RESID 37 (H): CA 54.573 54.573 56.232 -1.659
RESID 37 (H): CB 34.971 34.971 34.614 0.357
RESID 37 (H): H 8.078 8.078 9.018 -0.941
RESID 38 (L): N 123.260 123.260 121.939 1.321
RESID 38 (L): HA 4.773 4.773 4.556 0.217
RESID 38 (L): C 179.180 179.180 177.356 1.824
RESID 38 (L): CA 56.366 56.366 56.167 0.199
RESID 38 (L): CB 43.656 43.656 42.629 1.027
RESID 38 (L): H 9.964 9.964 8.916 1.048
RESID 39 (M): N 119.511 119.511 124.547 -5.036
RESID 39 (M): HA 3.855 3.855 4.469 -0.614
RESID 39 (M): C 174.874 174.874 175.302 -0.428
RESID 39 (M): CA 58.789 58.789 55.411 3.377
RESID 39 (M): CB 34.405 34.405 32.109 2.296
RESID 39 (M): H 8.409 8.409 8.674 -0.265
RESID 40 (T): N 123.771 123.771 117.776 5.995
RESID 40 (T): HA 4.013 4.013 4.232 -0.219
RESID 40 (T): C 172.936 172.936 173.074 -0.138
RESID 40 (T): CA 59.869 59.869 59.370 0.499
RESID 40 (T): CB 70.587 70.587 70.329 0.258
RESID 40 (T): H 6.822 6.822 8.040 -1.218
RESID 41 (I): HA 4.249 4.249 4.560 -0.311
RESID 41 (I): C 174.349 174.349 175.809 -1.460
RESID 41 (I): CA 59.757 59.757 60.269 -0.512
RESID 41 (I): CB 38.571 38.571 39.112 -0.541
RESID 42 (S): N 122.113 122.113 122.316 -0.203
RESID 42 (S): HA 4.647 4.647 4.599 0.048
RESID 42 (S): C 174.502 174.502 174.814 -0.312
RESID 42 (S): CA 59.768 59.768 59.184 0.584
RESID 42 (S): CB 64.720 64.720 64.744 -0.024
RESID 42 (S): H 9.230 9.230 9.801 -0.571
RESID 43 (T): N 108.516 108.516 112.208 -3.692
RESID 43 (T): HA 4.807 4.807 4.798 0.009
RESID 43 (T): C 173.812 173.812 174.469 -0.657
RESID 43 (T): CA 59.249 59.249 60.323 -1.074
RESID 43 (T): CB 73.128 73.128 72.648 0.480
RESID 43 (T): H 7.559 7.559 7.567 -0.008
RESID 44 (E): N 123.057 123.057 120.445 2.612
RESID 44 (E): HA 3.449 3.449 4.111 -0.662
RESID 44 (E): C 178.262 178.262 178.030 0.232
RESID 44 (E): CA 59.329 59.329 59.460 -0.131
RESID 44 (E): CB 29.442 29.442 29.020 0.422
RESID 44 (E): H 9.377 9.377 9.051 0.326
RESID 45 (A): N 119.910 119.910 122.936 -3.026
RESID 45 (A): HA 4.050 4.050 4.186 -0.136
RESID 45 (A): C 180.096 180.096 179.522 0.574
RESID 45 (A): CA 55.180 55.180 55.119 0.061
RESID 45 (A): CB 18.267 18.267 17.992 0.275
RESID 45 (A): H 8.328 8.328 8.412 -0.084
RESID 46 (E): N 118.861 118.861 118.961 -0.100
RESID 46 (E): HA 3.612 3.612 3.419 0.193
RESID 46 (E): C 177.452 177.452 178.297 -0.845
RESID 46 (E): CA 59.284 59.284 59.403 -0.119
RESID 46 (E): CB 30.513 30.513 29.354 1.159
RESID 46 (E): H 7.852 7.852 7.718 0.134
RESID 47 (Q): N 119.473 119.473 118.964 0.509
RESID 47 (Q): HA 3.687 3.687 3.810 -0.123
RESID 47 (Q): C 176.429 176.429 178.194 -1.765
RESID 47 (Q): CA 59.908 59.908 58.947 0.961
RESID 47 (Q): CB 29.976 29.976 28.385 1.591
RESID 47 (Q): H 7.054 7.054 7.678 -0.624
RESID 48 (N): N 115.182 115.182 117.890 -2.708
RESID 48 (N): HA 4.213 4.213 4.242 -0.029
RESID 48 (N): C 176.986 176.986 177.915 -0.929
RESID 48 (N): CA 55.029 55.029 56.466 -1.437
RESID 48 (N): CB 37.558 37.558 38.458 -0.900
RESID 48 (N): H 8.416 8.416 8.329 0.087
RESID 49 (F): N 118.413 118.413 117.942 0.471
RESID 49 (F): HA 3.979 3.979 4.095 -0.116
RESID 49 (F): C 177.254 177.254 178.337 -1.083
RESID 49 (F): CA 60.162 60.162 61.439 -1.277
RESID 49 (F): CB 38.083 38.083 38.840 -0.757
RESID 49 (F): H 7.473 7.473 8.345 -0.872
RESID 50 (I): N 117.601 117.601 121.311 -3.710
RESID 50 (I): HA 3.541 3.541 4.003 -0.462
RESID 50 (I): C 176.891 176.891 176.849 0.042
RESID 50 (I): CA 59.652 59.652 62.373 -2.721
RESID 50 (I): CB 39.209 39.209 38.026 1.183
RESID 50 (I): H 7.020 7.020 7.559 -0.539
RESID 51 (I): N 114.824 114.824 115.570 -0.746
RESID 51 (I): HA 2.893 2.893 3.046 -0.153
RESID 51 (I): C 177.092 177.092 176.693 0.399
RESID 51 (I): CA 64.204 64.204 63.045 1.159
RESID 51 (I): CB 36.920 36.920 36.475 0.445
RESID 51 (I): H 7.216 7.216 7.857 -0.641
RESID 52 (Q): N 116.767 116.767 117.732 -0.965
RESID 52 (Q): HA 3.770 3.770 3.983 -0.213
RESID 52 (Q): C 176.442 176.442 176.690 -0.248
RESID 52 (Q): CA 57.270 57.270 57.342 -0.072
RESID 52 (Q): CB 29.020 29.020 28.951 0.069
RESID 52 (Q): H 6.416 6.416 7.104 -0.688
RESID 53 (F): N 115.400 115.400 116.725 -1.325
RESID 53 (F): HA 4.577 4.577 4.363 0.214
RESID 53 (F): C 174.993 174.993 175.952 -0.959
RESID 53 (F): CA 56.895 56.895 59.206 -2.311
RESID 53 (F): CB 39.533 39.533 39.990 -0.457
RESID 53 (F): H 7.216 7.216 7.386 -0.170
RESID 54 (L): N 118.096 118.096 119.255 -1.159
RESID 54 (L): HA 4.091 4.091 3.952 0.139
RESID 54 (L): C 175.467 175.467 176.385 -0.918
RESID 54 (L): CA 53.571 53.571 54.095 -0.524
RESID 54 (L): CB 41.707 41.707 41.791 -0.084
RESID 54 (L): H 6.668 6.668 7.172 -0.504
RESID 55 (D): N 123.723 123.723 122.611 1.112
RESID 55 (D): HA 4.815 4.815 4.709 0.106
RESID 55 (D): C 177.896 177.896 177.056 0.840
RESID 55 (D): CA 53.098 53.098 54.095 -0.997
RESID 55 (D): CB 42.662 42.662 42.795 -0.133
RESID 55 (D): H 8.687 8.687 8.461 0.226
RESID 56 (R): N 124.370 124.370 125.023 -0.653
RESID 56 (R): HA 4.310 4.310 4.275 0.035
RESID 56 (R): C 178.201 178.201 176.355 1.846
RESID 56 (R): CA 58.958 58.958 57.165 1.793
RESID 56 (R): CB 30.578 30.578 28.974 1.604
RESID 56 (R): H 8.758 8.758 8.835 -0.077
RESID 57 (R): N 120.411 120.411 117.311 3.100
RESID 57 (R): HA 4.294 4.294 4.427 -0.133
RESID 57 (R): C 177.064 177.064 175.351 1.713
RESID 57 (R): CA 57.532 57.532 56.065 1.467
RESID 57 (R): CB 30.692 30.692 32.166 -1.474
RESID 57 (R): H 9.150 9.150 8.145 1.005
RESID 58 (L): N 119.445 119.445 122.561 -3.116
RESID 58 (L): HA 4.704 4.704 4.608 0.096
RESID 58 (L): C 176.450 176.450 176.165 0.285
RESID 58 (L): CA 54.279 54.279 54.077 0.202
RESID 58 (L): CB 43.258 43.258 42.980 0.278
RESID 58 (L): H 8.328 8.328 7.809 0.519
RESID 59 (S): N 116.536 116.536 114.806 1.730
RESID 59 (S): HA 5.505 5.505 5.220 0.285
RESID 59 (S): C 173.263 173.263 174.294 -1.031
RESID 59 (S): CA 57.199 57.199 56.962 0.237
RESID 59 (S): CB 65.064 65.064 64.290 0.774
RESID 59 (S): H 8.470 8.470 8.352 0.118
RESID 60 (Y): N 120.274 120.274 125.565 -5.291
RESID 60 (Y): HA 4.277 4.277 4.874 -0.597
RESID 60 (Y): C 175.560 175.560 175.800 -0.240
RESID 60 (Y): CA 56.472 56.472 57.103 -0.631
RESID 60 (Y): CB 41.507 41.507 39.553 1.954
RESID 60 (Y): H 8.897 8.897 9.430 -0.533
RESID 61 (F): N 123.635 123.635 122.987 0.648
RESID 61 (F): HA 5.288 5.288 4.623 0.665
RESID 61 (F): C 175.433 175.433 175.426 0.007
RESID 61 (F): CA 61.075 61.075 61.380 -0.305
RESID 61 (F): CB 40.869 40.869 39.135 1.734
RESID 61 (F): H 9.521 9.521 9.399 0.122
RESID 62 (L): N 114.382 114.382 121.840 -7.458
RESID 62 (L): HA 5.073 5.073 4.930 0.143
RESID 62 (L): C 179.521 179.521 178.110 1.411
RESID 62 (L): CA 51.783 51.783 53.294 -1.512
RESID 62 (L): CB 46.276 46.276 44.657 1.619
RESID 62 (L): H 8.394 8.394 8.434 -0.040
RESID 63 (G): N 106.675 106.675 108.555 -1.880
RESID 63 (G): C 172.404 172.404 174.561 -2.157
RESID 63 (G): CA 48.393 48.393 46.873 1.520
RESID 63 (G): H 9.253 9.253 9.052 0.201
RESID 64 (L): N 124.754 124.754 123.438 1.316
RESID 64 (L): HA 4.584 4.584 4.554 0.030
RESID 64 (L): CA 54.302 54.302 55.002 -0.700
RESID 64 (L): CB 43.272 43.272 42.029 1.242
RESID 64 (L): H 6.840 6.840 8.016 -1.176
RESID 65 (R): N 124.476 124.476 127.192 -2.716
RESID 65 (R): HA 5.160 5.160 4.424 0.736
RESID 65 (R): C 174.245 174.245 173.880 0.365
RESID 65 (R): CA 54.904 54.904 54.354 0.550
RESID 65 (R): CB 34.531 34.531 33.674 0.857
RESID 65 (R): H 8.218 8.218 8.768 -0.550
RESID 66 (D): N 126.754 126.754 123.916 2.838
RESID 66 (D): HA 4.429 4.429 4.311 0.118
RESID 66 (D): C 176.516 176.516 174.049 2.467
RESID 66 (D): CA 51.854 51.854 52.344 -0.491
RESID 66 (D): CB 39.768 39.768 43.678 -3.910
RESID 66 (D): H 8.756 8.756 8.675 0.081
RESID 67 (E): N 123.390 123.390 126.300 -2.910
RESID 67 (E): HA 3.776 3.776 4.331 -0.555
RESID 67 (E): C 175.648 175.648 175.891 -0.243
RESID 67 (E): CA 58.848 58.848 54.856 3.992
RESID 67 (E): CB 30.316 30.316 29.943 0.373
RESID 67 (E): H 8.488 8.488 8.387 0.101
RESID 68 (N): N 114.882 114.882 123.986 -9.104
RESID 68 (N): HA 4.664 4.664 4.266 0.398
RESID 68 (N): C 174.482 174.482 173.311 1.171
RESID 68 (N): CA 52.914 52.914 55.839 -2.925
RESID 68 (N): CB 39.412 39.412 38.025 1.387
RESID 68 (N): H 8.336 8.336 8.700 -0.364
RESID 69 (A): N 118.915 118.915 120.623 -1.708
RESID 69 (A): HA 3.874 3.874 4.498 -0.624
RESID 69 (A): C 177.082 177.082 175.357 1.725
RESID 69 (A): CA 53.632 53.632 52.371 1.261
RESID 69 (A): CB 17.171 17.171 19.763 -2.592
RESID 69 (A): H 7.444 7.444 7.928 -0.484
RESID 70 (K): N 117.439 117.439 122.308 -4.869
RESID 70 (K): HA 4.318 4.318 4.475 -0.157
RESID 70 (K): C 177.726 177.726 176.932 0.794
RESID 70 (K): CA 55.423 55.423 54.876 0.548
RESID 70 (K): CB 32.736 32.736 34.246 -1.510
RESID 70 (K): H 7.925 7.925 8.986 -1.061
RESID 71 (G): C 175.127 175.127 174.040 1.087
RESID 71 (G): CA 45.674 45.674 45.400 0.274
RESID 72 (Q): N 124.084 124.084 119.008 5.076
RESID 72 (Q): HA 4.391 4.391 4.353 0.038
RESID 72 (Q): C 174.283 174.283 174.832 -0.549
RESID 72 (Q): CA 53.157 53.157 54.137 -0.980
RESID 72 (Q): CB 27.633 27.633 28.851 -1.218
RESID 72 (Q): H 7.749 7.749 7.708 0.041
RESID 73 (W): N 121.803 121.803 122.982 -1.179
RESID 73 (W): HA 3.905 3.905 4.540 -0.635
RESID 73 (W): C 175.776 175.776 176.173 -0.397
RESID 73 (W): CA 56.821 56.821 57.540 -0.719
RESID 73 (W): CB 28.876 28.876 29.316 -0.440
RESID 73 (W): H 6.599 6.599 8.208 -1.609
RESID 74 (R): N 119.549 119.549 121.573 -2.024
RESID 74 (R): HA 4.706 4.706 4.627 0.079
RESID 74 (R): C 176.980 176.980 174.744 2.236
RESID 74 (R): CA 54.333 54.333 54.975 -0.642
RESID 74 (R): CB 34.623 34.623 34.882 -0.259
RESID 74 (R): H 8.443 8.443 7.866 0.577
RESID 75 (W): N 125.690 125.690 126.031 -0.341
RESID 75 (W): HA 5.427 5.427 4.947 0.480
RESID 75 (W): C 180.474 180.474 177.238 3.236
RESID 75 (W): CA 55.766 55.766 58.698 -2.932
RESID 75 (W): CB 31.030 31.030 29.385 1.645
RESID 75 (W): H 9.052 9.052 8.825 0.227
RESID 76 (V): HA 4.278 4.278 3.973 0.305
RESID 76 (V): C 175.431 175.431 176.083 -0.652
RESID 76 (V): CA 64.564 64.564 66.306 -1.742
RESID 76 (V): CB 32.369 32.369 32.098 0.271
RESID 77 (D): N 119.941 119.941 119.576 0.365
RESID 77 (D): HA 3.978 3.978 4.618 -0.640
RESID 77 (D): C 176.293 176.293 178.024 -1.731
RESID 77 (D): CA 52.759 52.759 56.517 -3.758
RESID 77 (D): CB 40.410 40.410 40.428 -0.018
RESID 77 (D): H 8.004 8.004 8.315 -0.311
RESID 78 (Q): N 109.962 109.962 116.872 -6.910
RESID 78 (Q): HA 4.125 4.125 4.614 -0.489
RESID 78 (Q): C 176.387 176.387 175.287 1.100
RESID 78 (Q): CA 57.792 57.792 55.331 2.462
RESID 78 (Q): CB 26.101 26.101 30.273 -4.172
RESID 78 (Q): H 8.124 8.124 8.379 -0.255
RESID 79 (T): N 121.656 121.656 121.595 0.061
RESID 79 (T): HA 4.250 4.250 4.582 -0.332
RESID 79 (T): C 172.901 172.901 172.941 -0.040
RESID 79 (T): CA 63.165 63.165 63.425 -0.260
RESID 79 (T): CB 69.427 69.427 68.773 0.654
RESID 79 (T): H 8.172 8.172 8.485 -0.313
RESID 80 (P): HA 4.522 4.522 4.519 0.003
RESID 80 (P): C 176.940 176.940 176.083 0.857
RESID 80 (P): CA 63.688 63.688 63.306 0.382
RESID 80 (P): CB 32.187 32.187 32.252 -0.065
RESID 81 (F): N 125.403 125.403 124.156 1.247
RESID 81 (F): HA 4.909 4.909 4.260 0.649
RESID 81 (F): C 174.853 174.853 175.198 -0.345
RESID 81 (F): CA 58.353 58.353 58.776 -0.423
RESID 81 (F): CB 40.019 40.019 39.887 0.132
RESID 81 (F): H 9.015 9.015 8.353 0.662
RESID 82 (N): N 129.264 129.264 124.493 4.771
RESID 82 (N): HA 5.055 5.055 4.845 0.210
RESID 82 (N): C 173.643 173.643 173.592 0.051
RESID 82 (N): CA 48.803 48.803 50.858 -2.055
RESID 82 (N): CB 39.495 39.495 39.839 -0.344
RESID 82 (N): H 8.985 8.985 8.111 0.874
RESID 83 (P): HA 4.003 4.003 4.464 -0.461
RESID 83 (P): C 177.123 177.123 176.241 0.882
RESID 83 (P): CA 63.785 63.785 63.993 -0.208
RESID 83 (P): CB 32.514 32.514 32.053 0.461
RESID 84 (R): N 114.801 114.801 117.697 -2.896
RESID 84 (R): HA 4.323 4.323 4.397 -0.074
RESID 84 (R): C 176.890 176.890 176.177 0.713
RESID 84 (R): CA 56.003 56.003 56.156 -0.153
RESID 84 (R): CB 30.158 30.158 32.331 -2.172
RESID 84 (R): H 7.697 7.697 7.963 -0.266
RESID 85 (R): N 123.958 123.958 122.737 1.221
RESID 85 (R): HA 4.305 4.305 4.034 0.271
RESID 85 (R): C 173.017 173.017 175.163 -2.146
RESID 85 (R): CA 53.809 53.809 54.486 -0.677
RESID 85 (R): CB 30.040 30.040 28.413 1.627
RESID 85 (R): H 7.596 7.596 8.706 -1.110
RESID 86 (V): N 110.039 110.039 122.829 -12.790
RESID 86 (V): HA 3.799 3.799 3.922 -0.123
RESID 86 (V): CA 58.266 58.266 61.289 -3.023
RESID 86 (V): CB 34.226 34.226 33.274 0.952
RESID 86 (V): H 6.570 6.570 7.150 -0.580
RESID 87 (F): HA 4.322 4.322 4.362 -0.040
RESID 87 (F): C 173.471 173.471 174.149 -0.678
RESID 87 (F): CA 55.377 55.377 55.638 -0.261
RESID 87 (F): CB 37.384 37.384 38.575 -1.191
RESID 88 (W): N 118.538 118.538 122.537 -3.999
RESID 88 (W): HA 4.802 4.802 5.010 -0.208
RESID 88 (W): C 179.297 179.297 175.830 3.467
RESID 88 (W): CA 57.237 57.237 56.015 1.222
RESID 88 (W): CB 31.550 31.550 32.089 -0.539
RESID 88 (W): H 6.633 6.633 7.876 -1.243
RESID 89 (H): N 122.693 122.693 118.350 4.343
RESID 89 (H): HA 4.371 4.371 5.006 -0.635
RESID 89 (H): C 175.621 175.621 175.570 0.051
RESID 89 (H): CA 58.121 58.121 55.896 2.225
RESID 89 (H): CB 32.712 32.712 32.916 -0.204
RESID 89 (H): H 9.473 9.473 8.869 0.604
RESID 90 (K): N 120.826 120.826 122.366 -1.540
RESID 90 (K): HA 4.111 4.111 4.394 -0.283
RESID 90 (K): C 177.228 177.228 176.288 0.940
RESID 90 (K): CA 58.242 58.242 57.542 0.700
RESID 90 (K): CB 32.482 32.482 31.890 0.592
RESID 90 (K): H 8.741 8.741 8.768 -0.027
RESID 91 (N): N 117.166 117.166 118.008 -0.842
RESID 91 (N): HA 4.316 4.316 4.839 -0.523
RESID 91 (N): C 173.391 173.391 174.384 -0.993
RESID 91 (N): CA 55.335 55.335 52.419 2.916
RESID 91 (N): CB 37.385 37.385 38.257 -0.872
RESID 91 (N): H 8.906 8.906 8.222 0.684
RESID 92 (E): N 116.991 116.991 121.322 -4.331
RESID 92 (E): HA 4.287 4.287 4.360 -0.073
RESID 92 (E): C 173.188 173.188 175.496 -2.308
RESID 92 (E): CA 53.271 53.271 54.494 -1.223
RESID 92 (E): CB 30.454 30.454 29.071 1.383
RESID 92 (E): H 7.738 7.738 7.940 -0.202
RESID 95 (N): HA 4.644 4.644 4.763 -0.119
RESID 95 (N): C 175.699 175.699 174.267 1.432
RESID 95 (N): CA 53.459 53.459 53.386 0.073
RESID 95 (N): CB 38.725 38.725 39.231 -0.506
RESID 96 (S): N 116.489 116.489 118.051 -1.562
RESID 96 (S): HA 4.405 4.405 4.527 -0.122
RESID 96 (S): C 174.831 174.831 174.064 0.767
RESID 96 (S): CA 58.753 58.753 57.672 1.081
RESID 96 (S): CB 64.216 64.216 64.109 0.108
RESID 96 (S): H 8.118 8.118 8.467 -0.349
RESID 97 (Q): N 121.023 121.023 120.387 0.636
RESID 97 (Q): HA 4.252 4.252 4.134 0.118
RESID 97 (Q): C 176.063 176.063 176.427 -0.364
RESID 97 (Q): CA 55.957 55.957 56.547 -0.591
RESID 97 (Q): CB 29.528 29.528 29.028 0.500
RESID 97 (Q): H 8.371 8.371 7.671 0.700
RESID 98 (G): N 110.498 110.498 113.100 -2.602
RESID 98 (G): C 172.460 172.460 173.280 -0.820
RESID 98 (G): CA 44.936 44.936 44.513 0.423
RESID 98 (G): H 8.080 8.080 8.346 -0.266
RESID 99 (E): N 119.919 119.919 118.347 1.572
RESID 99 (E): HA 4.271 4.271 3.852 0.419
RESID 99 (E): C 176.605 176.605 174.989 1.616
RESID 99 (E): CA 56.508 56.508 56.853 -0.346
RESID 99 (E): CB 29.469 29.469 27.998 1.471
RESID 99 (E): H 8.004 8.004 8.605 -0.601
RESID 100 (N): HA 5.280 5.280 5.162 0.118
RESID 100 (N): CA 53.381 53.381 52.315 1.066
RESID 100 (N): CB 41.917 41.917 40.388 1.529
RESID 101 (C): N 121.118 121.118 124.490 -3.372
RESID 101 (C): HA 5.490 5.490 4.961 0.529
RESID 101 (C): CA 59.338 59.338 58.025 1.313
RESID 101 (C): CB 43.778 43.778 30.057 13.721
RESID 101 (C): H 9.707 9.707 9.212 0.495
RESID 102 (V): HA 5.186 5.186 5.324 -0.138
RESID 102 (V): C 175.530 175.530 175.200 0.330
RESID 102 (V): CA 63.033 63.033 61.005 2.028
RESID 102 (V): CB 35.154 35.154 33.218 1.935
RESID 103 (V): N 115.890 115.890 118.803 -2.913
RESID 103 (V): HA 5.348 5.348 4.979 0.369
RESID 103 (V): C 175.136 175.136 174.432 0.704
RESID 103 (V): CA 57.737 57.737 58.673 -0.936
RESID 103 (V): CB 35.134 35.134 34.658 0.475
RESID 103 (V): H 8.698 8.698 8.656 0.042
RESID 104 (L): N 124.477 124.477 126.282 -1.805
RESID 104 (L): HA 4.976 4.976 5.079 -0.103
RESID 104 (L): C 176.248 176.248 175.478 0.770
RESID 104 (L): CA 54.993 54.993 54.706 0.287
RESID 104 (L): CB 44.842 44.842 41.928 2.914
RESID 104 (L): H 9.453 9.453 9.334 0.119
RESID 105 (V): N 123.109 123.109 127.746 -4.637
RESID 105 (V): HA 5.015 5.015 4.672 0.343
RESID 105 (V): C 173.635 173.635 173.624 0.011
RESID 105 (V): CA 61.233 61.233 59.133 2.100
RESID 105 (V): CB 36.634 36.634 35.811 0.823
RESID 105 (V): H 9.477 9.477 8.981 0.496
RESID 106 (Y): N 136.491 136.491 129.145 7.346
RESID 106 (Y): HA 4.465 4.465 3.702 0.763
RESID 106 (Y): C 175.009 175.009 173.825 1.184
RESID 106 (Y): CA 57.049 57.049 58.222 -1.173
RESID 106 (Y): CB 37.951 37.951 37.715 0.236
RESID 106 (Y): H 9.509 9.509 8.390 1.119
RESID 107 (N): N 124.433 124.433 126.419 -1.986
RESID 107 (N): HA 4.550 4.550 4.488 0.062
RESID 107 (N): C 173.919 173.919 173.875 0.044
RESID 107 (N): CA 52.609 52.609 53.187 -0.578
RESID 107 (N): CB 41.010 41.010 40.248 0.761
RESID 107 (N): H 8.329 8.329 8.382 -0.053
RESID 108 (Q): N 119.681 119.681 122.307 -2.626
RESID 108 (Q): HA 3.654 3.654 3.797 -0.143
RESID 108 (Q): C 175.060 175.060 174.669 0.391
RESID 108 (Q): CA 57.606 57.606 56.532 1.074
RESID 108 (Q): CB 26.264 26.264 27.834 -1.570
RESID 108 (Q): H 8.558 8.558 8.716 -0.158
RESID 109 (D): N 109.712 109.712 113.054 -3.342
RESID 109 (D): HA 3.977 3.977 4.068 -0.091
RESID 109 (D): C 174.354 174.354 174.928 -0.574
RESID 109 (D): CA 55.199 55.199 55.801 -0.602
RESID 109 (D): CB 40.026 40.026 40.857 -0.831
RESID 109 (D): H 8.199 8.199 8.158 0.041
RESID 110 (K): N 115.590 115.590 116.769 -1.179
RESID 110 (K): HA 4.552 4.552 4.689 -0.137
RESID 110 (K): C 174.674 174.674 175.717 -1.043
RESID 110 (K): CA 55.469 55.469 54.797 0.672
RESID 110 (K): CB 35.589 35.589 33.821 1.768
RESID 110 (K): H 7.081 7.081 7.140 -0.059
RESID 111 (W): N 122.248 122.248 122.678 -0.430
RESID 111 (W): HA 5.073 5.073 5.347 -0.274
RESID 111 (W): C 175.920 175.920 176.462 -0.542
RESID 111 (W): CA 57.189 57.189 57.207 -0.018
RESID 111 (W): CB 30.869 30.869 30.602 0.266
RESID 111 (W): H 8.650 8.650 8.617 0.033
RESID 112 (A): N 124.184 124.184 124.163 0.021
RESID 112 (A): HA 4.168 4.168 4.821 -0.653
RESID 112 (A): C 174.995 174.995 175.180 -0.185
RESID 112 (A): CA 52.315 52.315 51.571 0.744
RESID 112 (A): CB 16.882 16.882 21.900 -5.018
RESID 112 (A): H 8.790 8.790 8.952 -0.162
RESID 113 (W): N 118.725 118.725 118.686 0.039
RESID 113 (W): HA 6.156 6.156 5.572 0.584
RESID 113 (W): C 177.471 177.471 176.940 0.531
RESID 113 (W): CA 54.615 54.615 54.695 -0.080
RESID 113 (W): CB 32.374 32.374 29.932 2.442
RESID 113 (W): H 8.969 8.969 8.181 0.788
RESID 114 (N): N 120.479 120.479 119.920 0.559
RESID 114 (N): HA 5.490 5.490 5.326 0.164
RESID 114 (N): C 174.708 174.708 173.965 0.743
RESID 114 (N): CA 51.758 51.758 52.167 -0.409
RESID 114 (N): CB 42.018 42.018 42.389 -0.371
RESID 114 (N): H 9.518 9.518 9.072 0.446
RESID 115 (D): N 118.209 118.209 126.865 -8.656
RESID 115 (D): HA 5.871 5.871 4.783 1.088
RESID 115 (D): C 174.291 174.291 175.368 -1.077
RESID 115 (D): CA 52.187 52.187 55.706 -3.519
RESID 115 (D): CB 40.504 40.504 40.991 -0.487
RESID 115 (D): H 8.563 8.563 8.820 -0.257
RESID 116 (V): N 118.669 118.669 117.017 1.652
RESID 116 (V): HA 4.895 4.895 4.616 0.279
RESID 116 (V): C 172.334 172.334 173.467 -1.133
RESID 116 (V): CA 58.281 58.281 57.789 0.492
RESID 116 (V): CB 34.333 34.333 34.034 0.299
RESID 116 (V): H 9.369 9.369 8.328 1.041
RESID 117 (P): HA 4.934 4.934 4.764 0.170
RESID 117 (P): CA 63.076 63.076 62.614 0.462
RESID 117 (P): CB 32.359 32.359 31.826 0.533
RESID 118 (C): HA 4.450 4.450 4.551 -0.101
RESID 118 (C): C 175.583 175.583 175.524 0.059
RESID 118 (C): CA 58.904 58.904 60.711 -1.807
RESID 118 (C): CB 43.841 43.841 26.802 17.039
RESID 119 (N): N 117.251 117.251 118.972 -1.721
RESID 119 (N): HA 4.913 4.913 4.804 0.109
RESID 119 (N): C 174.849 174.849 173.826 1.023
RESID 119 (N): CA 53.142 53.142 53.019 0.123
RESID 119 (N): CB 37.076 37.076 38.464 -1.388
RESID 119 (N): H 8.411 8.411 8.475 -0.064
RESID 120 (F): N 123.415 123.415 125.551 -2.136
RESID 120 (F): HA 4.546 4.546 4.741 -0.195
RESID 120 (F): C 173.156 173.156 173.839 -0.683
RESID 120 (F): CA 58.360 58.360 57.208 1.152
RESID 120 (F): CB 40.449 40.449 41.919 -1.470
RESID 120 (F): H 8.097 8.097 7.998 0.099
RESID 121 (E): N 119.143 119.143 126.264 -7.121
RESID 121 (E): HA 4.553 4.553 4.296 0.257
RESID 121 (E): C 174.732 174.732 175.455 -0.723
RESID 121 (E): CA 54.588 54.588 56.660 -2.072
RESID 121 (E): CB 30.420 30.420 28.851 1.569
RESID 121 (E): H 7.012 7.012 8.364 -1.352
RESID 122 (A): N 125.793 125.793 127.167 -1.374
RESID 122 (A): HA 4.471 4.471 4.573 -0.102
RESID 122 (A): C 177.616 177.616 175.430 2.186
RESID 122 (A): CA 51.243 51.243 50.536 0.707
RESID 122 (A): CB 20.602 20.602 22.049 -1.448
RESID 122 (A): H 8.441 8.441 8.542 -0.101
RESID 123 (S): N 115.420 115.420 113.844 1.576
RESID 123 (S): HA 4.522 4.522 5.049 -0.527
RESID 123 (S): C 172.514 172.514 174.658 -2.144
RESID 123 (S): CA 60.661 60.661 56.696 3.965
RESID 123 (S): CB 62.943 62.943 64.272 -1.329
RESID 123 (S): H 7.716 7.716 8.081 -0.365
RESID 124 (R): N 112.529 112.529 115.624 -3.095
RESID 124 (R): HA 5.490 5.490 5.149 0.341
RESID 124 (R): C 173.779 173.779 174.485 -0.706
RESID 124 (R): CA 55.939 55.939 55.439 0.500
RESID 124 (R): CB 31.925 31.925 33.935 -2.010
RESID 124 (R): H 8.840 8.840 8.805 0.035
RESID 125 (I): N 116.525 116.525 120.632 -4.107
RESID 125 (I): HA 4.718 4.718 4.849 -0.131
RESID 125 (I): C 175.656 175.656 174.689 0.967
RESID 125 (I): CA 60.836 60.836 59.543 1.293
RESID 125 (I): CB 41.558 41.558 41.124 0.434
RESID 125 (I): H 6.989 6.989 8.179 -1.190
RESID 126 (C): N 123.910 123.910 127.838 -3.928
RESID 126 (C): HA 5.570 5.570 5.292 0.278
RESID 126 (C): C 173.662 173.662 173.151 0.511
RESID 126 (C): CA 51.840 51.840 56.721 -4.881
RESID 126 (C): CB 39.141 39.141 29.577 9.564
RESID 126 (C): H 8.288 8.288 9.121 -0.833
RESID 127 (K): N 124.170 124.170 128.153 -3.983
RESID 127 (K): HA 5.619 5.619 5.788 -0.169
RESID 127 (K): C 174.637 174.637 174.535 0.102
RESID 127 (K): CA 55.235 55.235 54.318 0.917
RESID 127 (K): CB 38.518 38.518 35.936 2.582
RESID 127 (K): H 9.681 9.681 9.550 0.131
RESID 128 (I): N 129.226 129.226 122.161 7.065
RESID 128 (I): HA 4.900 4.900 4.738 0.162
RESID 128 (I): C 172.463 172.463 172.833 -0.370
RESID 128 (I): CA 58.384 58.384 57.286 1.098
RESID 128 (I): CB 43.888 43.888 42.509 1.379
RESID 128 (I): H 9.205 9.205 9.251 -0.046
RESID 129 (P): HA 4.991 4.991 4.445 0.546
RESID 129 (P): C 177.954 177.954 177.458 0.496
RESID 129 (P): CA 62.624 62.624 62.473 0.151
RESID 129 (P): CB 32.501 32.501 32.345 0.156
RESID 130 (G): N 110.745 110.745 108.421 2.324
RESID 130 (G): C 175.022 175.022 174.621 0.401
RESID 130 (G): CA 46.256 46.256 45.191 1.065
RESID 130 (G): H 8.673 8.673 8.277 0.396
RESID 131 (T): N 112.246 112.246 116.444 -4.198
RESID 131 (T): HA 4.427 4.427 4.420 0.007
RESID 131 (T): C 175.259 175.259 175.065 0.194
RESID 131 (T): CA 61.500 61.500 61.246 0.254
RESID 131 (T): CB 69.998 69.998 68.519 1.479
RESID 131 (T): H 7.870 7.870 8.256 -0.386
RESID 132 (T): N 116.455 116.455 118.614 -2.159
RESID 132 (T): HA 4.281 4.281 3.817 0.464
RESID 132 (T): C 174.867 174.867 175.323 -0.456
RESID 132 (T): CA 62.453 62.453 66.111 -3.658
RESID 132 (T): CB 69.868 69.868 68.491 1.377
RESID 132 (T): H 8.120 8.120 7.974 0.146
RESID 133 (L): N 124.001 124.001 118.542 5.459
RESID 133 (L): HA 4.262 4.262 4.026 0.236
RESID 133 (L): C 177.365 177.365 178.683 -1.318
RESID 133 (L): CA 55.747 55.747 58.028 -2.281
RESID 133 (L): CB 42.322 42.322 41.645 0.677
RESID 133 (L): H 8.117 8.117 7.815 0.302
RESID 134 (N): N 119.222 119.222 116.531 2.691
RESID 134 (N): HA 4.621 4.621 4.415 0.206
RESID 134 (N): C 175.725 175.725 176.246 -0.521
RESID 134 (N): CA 53.625 53.625 55.145 -1.520
RESID 134 (N): CB 38.836 38.836 37.855 0.981
RESID 134 (N): H 8.325 8.325 8.312 0.013
RESID 135 (A): N 123.649 123.649 121.919 1.730
RESID 135 (A): HA 4.129 4.129 4.546 -0.417
RESID 135 (A): C 179.061 179.061 177.792 1.269
RESID 135 (A): CA 53.932 53.932 51.582 2.350
RESID 135 (A): CB 18.939 18.939 17.884 1.055
RESID 135 (A): H 8.205 8.205 7.800 0.405
RESID 136 (E): N 119.187 119.187 120.377 -1.190
RESID 136 (E): HA 4.205 4.205 3.924 0.281
RESID 136 (E): C 177.504 177.504 178.466 -0.962
RESID 136 (E): CA 57.879 57.879 59.677 -1.798
RESID 136 (E): CB 29.646 29.646 28.924 0.722
RESID 136 (E): H 8.349 8.349 7.977 0.372
RESID 137 (N): N 118.988 118.988 117.838 1.150
RESID 137 (N): HA 4.637 4.637 4.626 0.011
RESID 137 (N): C 176.785 176.785 177.490 -0.705
RESID 137 (N): CA 54.474 54.474 55.188 -0.715
RESID 137 (N): CB 38.709 38.709 38.522 0.187
RESID 137 (N): H 8.259 8.259 8.322 -0.063
RESID 138 (L): N 121.438 121.438 121.132 0.306
RESID 138 (L): HA 4.135 4.135 4.065 0.070
RESID 138 (L): C 178.872 178.872 178.862 0.010
RESID 138 (L): CA 56.927 56.927 57.858 -0.931
RESID 138 (L): CB 42.001 42.001 41.181 0.820
RESID 138 (L): H 8.084 8.084 7.739 0.345
RESID 139 (Y): N 120.558 120.558 120.068 0.490
RESID 139 (Y): HA 4.286 4.286 4.235 0.051
RESID 139 (Y): C 177.587 177.587 178.057 -0.470
RESID 139 (Y): CA 60.145 60.145 61.322 -1.177
RESID 139 (Y): CB 38.366 38.366 38.609 -0.243
RESID 139 (Y): H 8.130 8.130 8.719 -0.589
RESID 140 (F): N 120.508 120.508 120.652 -0.144
RESID 140 (F): HA 4.355 4.355 4.183 0.172
RESID 140 (F): C 177.425 177.425 176.407 1.018
RESID 140 (F): CA 59.630 59.630 60.498 -0.868
RESID 140 (F): CB 39.252 39.252 39.184 0.067
RESID 140 (F): H 8.275 8.275 8.135 0.140
RESID 141 (Q): N 119.274 119.274 117.166 2.108
RESID 141 (Q): HA 4.113 4.113 4.195 -0.082
RESID 141 (Q): C 176.976 176.976 175.693 1.283
RESID 141 (Q): CA 57.363 57.363 56.116 1.247
RESID 141 (Q): CB 29.028 29.028 29.274 -0.246
RESID 141 (Q): H 8.250 8.250 7.782 0.468
N HA C CA CB H
RESID 3 (C): -4.702 0.278 -0.901 -4.584 10.192 0.239
RESID 5 (I): ----- -0.070 0.262 0.197 0.177 -----
RESID 6 (D): -0.200 -0.196 ----- ----- ----- 0.169
RESID 7 (W): 0.667 -0.061 -0.419 0.453 -1.212 0.690
RESID 8 (R): -0.919 0.088 1.020 0.281 0.748 0.163
RESID 9 (A): -1.506 0.564 0.530 0.882 2.405 0.165
RESID 10 (F): -6.629 -0.565 0.010 1.208 -0.505 -0.631
RESID 11 (Q): 3.574 0.018 -0.346 -1.080 -1.109 0.348
RESID 12 (S): -3.580 -0.006 -1.800 -0.182 -0.779 0.133
RESID 13 (N): -2.202 0.491 0.216 -0.455 3.595 0.539
RESID 14 (C): 1.494 0.649 1.068 -4.618 13.990 0.182
RESID 15 (Y): 0.981 0.244 1.963 2.009 3.173 0.421
RESID 16 (F): -0.230 0.089 0.128 -0.546 -2.600 -0.611
RESID 17 (P): ----- 0.669 0.486 -0.478 0.233 -----
RESID 18 (L): 0.390 0.164 -0.271 1.318 1.748 0.013
RESID 19 (T): -3.007 0.305 1.977 1.090 0.552 -0.253
RESID 20 (D): 0.674 -0.107 -0.912 -0.080 -1.373 1.095
RESID 21 (N): -1.172 -0.035 1.839 0.353 1.221 -0.445
RESID 22 (K): -2.175 0.046 0.539 1.924 2.187 0.134
RESID 23 (T): -4.643 1.318 2.676 0.655 2.044 -0.337
RESID 24 (W): 2.657 -0.637 1.308 1.973 1.226 -0.105
RESID 25 (A): -0.229 0.007 2.293 0.795 0.157 1.273
RESID 26 (E): -2.025 0.131 0.719 -0.756 0.989 -0.417
RESID 27 (S): 5.062 -0.150 -2.007 0.951 -0.327 0.198
RESID 28 (E): 4.987 0.430 0.926 0.582 -2.127 0.691
RESID 29 (R): 2.963 0.005 1.588 0.870 -0.140 0.486
RESID 30 (N): 2.555 -0.240 2.539 2.807 0.557 0.236
RESID 31 (C): -0.474 -0.174 2.177 -3.046 6.141 0.739
RESID 32 (S): 3.842 0.347 2.222 0.555 0.693 0.456
RESID 33 (G): 1.693 ----- -0.443 -0.609 ----- -0.491
RESID 34 (M): -2.312 0.006 -0.780 0.084 1.245 -0.429
RESID 35 (G): -0.782 ----- -0.233 0.005 ----- -0.182
RESID 36 (A): -0.144 0.062 -1.281 -1.281 2.943 0.126
RESID 37 (H): -1.806 0.013 0.762 -1.659 0.357 -0.941
RESID 38 (L): 1.321 0.217 1.824 0.199 1.027 1.048
RESID 39 (M): -5.036 -0.614 -0.428 3.377 2.296 -0.265
RESID 40 (T): 5.995 -0.219 -0.138 0.499 0.258 -1.218
RESID 41 (I): ----- -0.311 -1.460 -0.512 -0.541 -----
RESID 42 (S): -0.203 0.048 -0.312 0.584 -0.024 -0.571
RESID 43 (T): -3.692 0.009 -0.657 -1.074 0.480 -0.008
RESID 44 (E): 2.612 -0.662 0.232 -0.131 0.422 0.326
RESID 45 (A): -3.026 -0.136 0.574 0.061 0.275 -0.084
RESID 46 (E): -0.100 0.193 -0.845 -0.119 1.159 0.134
RESID 47 (Q): 0.509 -0.123 -1.765 0.961 1.591 -0.624
RESID 48 (N): -2.708 -0.029 -0.929 -1.437 -0.900 0.087
RESID 49 (F): 0.471 -0.116 -1.083 -1.277 -0.757 -0.872
RESID 50 (I): -3.710 -0.462 0.042 -2.721 1.183 -0.539
RESID 51 (I): -0.746 -0.153 0.399 1.159 0.445 -0.641
RESID 52 (Q): -0.965 -0.213 -0.248 -0.072 0.069 -0.688
RESID 53 (F): -1.325 0.214 -0.959 -2.311 -0.457 -0.170
RESID 54 (L): -1.159 0.139 -0.918 -0.524 -0.084 -0.504
RESID 55 (D): 1.112 0.106 0.840 -0.997 -0.133 0.226
RESID 56 (R): -0.653 0.035 1.846 1.793 1.604 -0.077
RESID 57 (R): 3.100 -0.133 1.713 1.467 -1.474 1.005
RESID 58 (L): -3.116 0.096 0.285 0.202 0.278 0.519
RESID 59 (S): 1.730 0.285 -1.031 0.237 0.774 0.118
RESID 60 (Y): -5.291 -0.597 -0.240 -0.631 1.954 -0.533
RESID 61 (F): 0.648 0.665 0.007 -0.305 1.734 0.122
RESID 62 (L): -7.458 0.143 1.411 -1.512 1.619 -0.040
RESID 63 (G): -1.880 ----- -2.157 1.520 ----- 0.201
RESID 64 (L): 1.316 0.030 ----- -0.700 1.242 -1.176
RESID 65 (R): -2.716 0.736 0.365 0.550 0.857 -0.550
RESID 66 (D): 2.838 0.118 2.467 -0.491 -3.910 0.081
RESID 67 (E): -2.910 -0.555 -0.243 3.992 0.373 0.101
RESID 68 (N): -9.104 0.398 1.171 -2.925 1.387 -0.364
RESID 69 (A): -1.708 -0.624 1.725 1.261 -2.592 -0.484
RESID 70 (K): -4.869 -0.157 0.794 0.548 -1.510 -1.061
RESID 71 (G): ----- ----- 1.087 0.274 ----- -----
RESID 72 (Q): 5.076 0.038 -0.549 -0.980 -1.218 0.041
RESID 73 (W): -1.179 -0.635 -0.397 -0.719 -0.440 -1.609
RESID 74 (R): -2.024 0.079 2.236 -0.642 -0.259 0.577
RESID 75 (W): -0.341 0.480 3.236 -2.932 1.645 0.227
RESID 76 (V): ----- 0.305 -0.652 -1.742 0.271 -----
RESID 77 (D): 0.365 -0.640 -1.731 -3.758 -0.018 -0.311
RESID 78 (Q): -6.910 -0.489 1.100 2.462 -4.172 -0.255
RESID 79 (T): 0.061 -0.332 -0.040 -0.260 0.654 -0.313
RESID 80 (P): ----- 0.003 0.857 0.382 -0.065 -----
RESID 81 (F): 1.247 0.649 -0.345 -0.423 0.132 0.662
RESID 82 (N): 4.771 0.210 0.051 -2.055 -0.344 0.874
RESID 83 (P): ----- -0.461 0.882 -0.208 0.461 -----
RESID 84 (R): -2.896 -0.074 0.713 -0.153 -2.172 -0.266
RESID 85 (R): 1.221 0.271 -2.146 -0.677 1.627 -1.110
RESID 86 (V): -12.790 -0.123 ----- -3.023 0.952 -0.580
RESID 87 (F): ----- -0.040 -0.678 -0.261 -1.191 -----
RESID 88 (W): -3.999 -0.208 3.467 1.222 -0.539 -1.243
RESID 89 (H): 4.343 -0.635 0.051 2.225 -0.204 0.604
RESID 90 (K): -1.540 -0.283 0.940 0.700 0.592 -0.027
RESID 91 (N): -0.842 -0.523 -0.993 2.916 -0.872 0.684
RESID 92 (E): -4.331 -0.073 -2.308 -1.223 1.383 -0.202
RESID 95 (N): ----- -0.119 1.432 0.073 -0.506 -----
RESID 96 (S): -1.562 -0.122 0.767 1.081 0.108 -0.349
RESID 97 (Q): 0.636 0.118 -0.364 -0.591 0.500 0.700
RESID 98 (G): -2.602 ----- -0.820 0.423 ----- -0.266
RESID 99 (E): 1.572 0.419 1.616 -0.346 1.471 -0.601
RESID 100 (N): ----- 0.118 ----- 1.066 1.529 -----
RESID 101 (C): -3.372 0.529 ----- 1.313 13.721 0.495
RESID 102 (V): ----- -0.138 0.330 2.028 1.935 -----
RESID 103 (V): -2.913 0.369 0.704 -0.936 0.475 0.042
RESID 104 (L): -1.805 -0.103 0.770 0.287 2.914 0.119
RESID 105 (V): -4.637 0.343 0.011 2.100 0.823 0.496
RESID 106 (Y): 7.346 0.763 1.184 -1.173 0.236 1.119
RESID 107 (N): -1.986 0.062 0.044 -0.578 0.761 -0.053
RESID 108 (Q): -2.626 -0.143 0.391 1.074 -1.570 -0.158
RESID 109 (D): -3.342 -0.091 -0.574 -0.602 -0.831 0.041
RESID 110 (K): -1.179 -0.137 -1.043 0.672 1.768 -0.059
RESID 111 (W): -0.430 -0.274 -0.542 -0.018 0.266 0.033
RESID 112 (A): 0.021 -0.653 -0.185 0.744 -5.018 -0.162
RESID 113 (W): 0.039 0.584 0.531 -0.080 2.442 0.788
RESID 114 (N): 0.559 0.164 0.743 -0.409 -0.371 0.446
RESID 115 (D): -8.656 1.088 -1.077 -3.519 -0.487 -0.257
RESID 116 (V): 1.652 0.279 -1.133 0.492 0.299 1.041
RESID 117 (P): ----- 0.170 ----- 0.462 0.533 -----
RESID 118 (C): ----- -0.101 0.059 -1.807 17.039 -----
RESID 119 (N): -1.721 0.109 1.023 0.123 -1.388 -0.064
RESID 120 (F): -2.136 -0.195 -0.683 1.152 -1.470 0.099
RESID 121 (E): -7.121 0.257 -0.723 -2.072 1.569 -1.352
RESID 122 (A): -1.374 -0.102 2.186 0.707 -1.448 -0.101
RESID 123 (S): 1.576 -0.527 -2.144 3.965 -1.329 -0.365
RESID 124 (R): -3.095 0.341 -0.706 0.500 -2.010 0.035
RESID 125 (I): -4.107 -0.131 0.967 1.293 0.434 -1.190
RESID 126 (C): -3.928 0.278 0.511 -4.881 9.564 -0.833
RESID 127 (K): -3.983 -0.169 0.102 0.917 2.582 0.131
RESID 128 (I): 7.065 0.162 -0.370 1.098 1.379 -0.046
RESID 129 (P): ----- 0.546 0.496 0.151 0.156 -----
RESID 130 (G): 2.324 ----- 0.401 1.065 ----- 0.396
RESID 131 (T): -4.198 0.007 0.194 0.254 1.479 -0.386
RESID 132 (T): -2.159 0.464 -0.456 -3.658 1.377 0.146
RESID 133 (L): 5.459 0.236 -1.318 -2.281 0.677 0.302
RESID 134 (N): 2.691 0.206 -0.521 -1.520 0.981 0.013
RESID 135 (A): 1.730 -0.417 1.269 2.350 1.055 0.405
RESID 136 (E): -1.190 0.281 -0.962 -1.798 0.722 0.372
RESID 137 (N): 1.150 0.011 -0.705 -0.715 0.187 -0.063
RESID 138 (L): 0.306 0.070 0.010 -0.931 0.820 0.345
RESID 139 (Y): 0.490 0.051 -0.470 -1.177 -0.243 -0.589
RESID 140 (F): -0.144 0.172 1.018 -0.868 0.067 0.140
RESID 141 (Q): 2.108 -0.082 1.283 1.247 -0.246 0.468
DATA CS_STAT_INFO N RMS: 3.390 ppm Count: 122 Average Difference: 0.830 +/- 3.300 ppm
DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 143 Average Difference: -0.037 +/- 0.356 ppm
DATA CS_STAT_INFO C RMS: 1.206 ppm Count: 131 Average Difference: -0.198 +/- 1.194 ppm
DATA CS_STAT_INFO CA RMS: 1.597 ppm Count: 136 Average Difference: 0.100 +/- 1.600 ppm
DATA CS_STAT_INFO CB RMS: 2.997 ppm Count: 130 Average Difference: -0.818 +/- 2.894 ppm
DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 122 Average Difference: 0.031 +/- 0.558 ppm
############################################################################
For conformer 16:
Atom Original Corrected SPARTA Difference
RESID 2 (V): HA 3.787 3.787 4.366 -0.579
RESID 2 (V): C 172.250 172.250 173.109 -0.859
RESID 2 (V): CA 61.294 61.294 60.989 0.305
RESID 2 (V): CB 33.708 33.708 34.187 -0.479
RESID 3 (C): N 121.988 121.988 120.229 1.759
RESID 3 (C): HA 5.205 5.205 4.876 0.329
RESID 3 (C): C 171.993 171.993 172.360 -0.367
RESID 3 (C): CA 52.044 52.044 55.536 -3.492
RESID 3 (C): CB 39.461 39.461 27.762 11.699
RESID 3 (C): H 8.628 8.628 8.327 0.301
RESID 5 (I): HA 3.823 3.823 3.915 -0.092
RESID 5 (I): C 176.622 176.622 175.084 1.538
RESID 5 (I): CA 63.300 63.300 62.775 0.525
RESID 5 (I): CB 38.044 38.044 37.297 0.747
RESID 6 (D): N 117.894 117.894 128.556 -10.662
RESID 6 (D): HA 4.344 4.344 4.750 -0.406
RESID 6 (D): H 8.606 8.606 8.334 0.272
RESID 7 (W): N 120.564 120.564 121.496 -0.932
RESID 7 (W): HA 4.690 4.690 4.794 -0.104
RESID 7 (W): C 176.415 176.415 176.140 0.275
RESID 7 (W): CA 58.038 58.038 57.220 0.818
RESID 7 (W): CB 28.771 28.771 29.457 -0.686
RESID 7 (W): H 8.208 8.208 7.888 0.320
RESID 8 (R): N 119.872 119.872 125.529 -5.657
RESID 8 (R): HA 4.686 4.686 4.326 0.360
RESID 8 (R): C 176.146 176.146 175.894 0.252
RESID 8 (R): CA 53.941 53.941 54.852 -0.911
RESID 8 (R): CB 31.563 31.563 29.965 1.598
RESID 8 (R): H 9.456 9.456 8.595 0.861
RESID 9 (A): N 127.265 127.265 130.805 -3.540
RESID 9 (A): HA 5.391 5.391 4.769 0.622
RESID 9 (A): C 176.927 176.927 176.400 0.527
RESID 9 (A): CA 52.010 52.010 52.298 -0.288
RESID 9 (A): CB 22.663 22.663 19.597 3.066
RESID 9 (A): H 8.819 8.819 8.261 0.558
RESID 10 (F): N 120.450 120.450 126.242 -5.792
RESID 10 (F): HA 4.194 4.194 4.795 -0.601
RESID 10 (F): C 174.606 174.606 174.909 -0.303
RESID 10 (F): CA 58.526 58.526 58.306 0.220
RESID 10 (F): CB 40.861 40.861 42.657 -1.796
RESID 10 (F): H 8.202 8.202 9.282 -1.080
RESID 11 (Q): N 126.391 126.391 124.329 2.062
RESID 11 (Q): HA 3.461 3.461 3.587 -0.126
RESID 11 (Q): C 175.859 175.859 175.746 0.113
RESID 11 (Q): CA 57.252 57.252 57.979 -0.727
RESID 11 (Q): CB 25.962 25.962 27.503 -1.541
RESID 11 (Q): H 8.872 8.872 8.598 0.274
RESID 12 (S): N 113.087 113.087 113.573 -0.486
RESID 12 (S): HA 4.252 4.252 4.580 -0.328
RESID 12 (S): C 173.339 173.339 172.565 0.774
RESID 12 (S): CA 59.795 59.795 58.360 1.435
RESID 12 (S): CB 62.943 62.943 65.753 -2.810
RESID 12 (S): H 8.189 8.189 8.165 0.024
RESID 13 (N): N 118.336 118.336 119.353 -1.017
RESID 13 (N): HA 5.256 5.256 4.992 0.264
RESID 13 (N): C 174.330 174.330 173.045 1.285
RESID 13 (N): CA 52.342 52.342 52.326 0.016
RESID 13 (N): CB 43.458 43.458 42.405 1.053
RESID 13 (N): H 8.242 8.242 8.099 0.143
RESID 14 (C): N 118.315 118.315 117.772 0.543
RESID 14 (C): HA 5.861 5.861 5.067 0.794
RESID 14 (C): C 174.314 174.314 173.390 0.924
RESID 14 (C): CA 53.685 53.685 58.044 -4.359
RESID 14 (C): CB 44.019 44.019 28.267 15.752
RESID 14 (C): H 8.592 8.592 8.896 -0.304
RESID 15 (Y): N 121.588 121.588 122.313 -0.725
RESID 15 (Y): HA 5.777 5.777 5.248 0.529
RESID 15 (Y): C 176.333 176.333 174.710 1.623
RESID 15 (Y): CA 57.616 57.616 56.013 1.603
RESID 15 (Y): CB 44.583 44.583 40.249 4.333
RESID 15 (Y): H 9.947 9.947 9.498 0.449
RESID 16 (F): N 121.989 121.989 124.859 -2.870
RESID 16 (F): HA 4.911 4.911 4.860 0.051
RESID 16 (F): C 172.937 172.937 172.836 0.101
RESID 16 (F): CA 53.398 53.398 53.911 -0.513
RESID 16 (F): CB 40.070 40.070 42.098 -2.028
RESID 16 (F): H 8.717 8.717 9.348 -0.631
RESID 17 (P): HA 5.116 5.116 4.372 0.744
RESID 17 (P): C 175.445 175.445 175.048 0.397
RESID 17 (P): CA 61.488 61.488 61.922 -0.434
RESID 17 (P): CB 31.991 31.991 31.665 0.326
RESID 18 (L): N 126.062 126.062 126.373 -0.311
RESID 18 (L): HA 4.681 4.681 4.439 0.242
RESID 18 (L): C 177.391 177.391 178.098 -0.707
RESID 18 (L): CA 55.360 55.360 53.837 1.524
RESID 18 (L): CB 45.482 45.482 43.169 2.313
RESID 18 (L): H 9.054 9.054 9.021 0.033
RESID 19 (T): N 109.256 109.256 113.134 -3.878
RESID 19 (T): HA 4.612 4.612 4.205 0.407
RESID 19 (T): C 175.613 175.613 174.549 1.064
RESID 19 (T): CA 62.236 62.236 62.500 -0.264
RESID 19 (T): CB 69.530 69.530 68.954 0.576
RESID 19 (T): H 8.303 8.303 8.675 -0.372
RESID 20 (D): N 121.645 121.645 122.482 -0.837
RESID 20 (D): HA 4.457 4.457 4.539 -0.082
RESID 20 (D): C 174.684 174.684 175.325 -0.641
RESID 20 (D): CA 53.118 53.118 53.705 -0.587
RESID 20 (D): CB 40.069 40.069 42.048 -1.979
RESID 20 (D): H 8.834 8.834 7.952 0.882
RESID 21 (N): N 118.648 118.648 119.401 -0.753
RESID 21 (N): HA 4.646 4.646 5.206 -0.560
RESID 21 (N): C 176.542 176.542 174.956 1.586
RESID 21 (N): CA 53.452 53.452 52.423 1.029
RESID 21 (N): CB 39.453 39.453 39.502 -0.049
RESID 21 (N): H 8.113 8.113 8.511 -0.398
RESID 22 (K): N 122.470 122.470 124.096 -1.626
RESID 22 (K): HA 4.856 4.856 4.681 0.175
RESID 22 (K): C 176.711 176.711 175.199 1.512
RESID 22 (K): CA 55.665 55.665 55.313 0.352
RESID 22 (K): CB 39.539 39.539 37.516 2.023
RESID 22 (K): H 8.794 8.794 8.709 0.085
RESID 23 (T): N 109.009 109.009 113.961 -4.952
RESID 23 (T): HA 5.647 5.647 4.565 1.082
RESID 23 (T): C 178.411 178.411 175.752 2.659
RESID 23 (T): CA 61.773 61.773 61.390 0.383
RESID 23 (T): CB 71.820 71.820 69.544 2.276
RESID 23 (T): H 8.250 8.250 8.147 0.103
RESID 24 (W): N 126.345 126.345 124.373 1.972
RESID 24 (W): HA 3.030 3.030 3.564 -0.534
RESID 24 (W): C 178.204 178.204 176.838 1.366
RESID 24 (W): CA 64.581 64.581 62.330 2.251
RESID 24 (W): CB 30.654 30.654 29.195 1.459
RESID 24 (W): H 8.279 8.279 8.160 0.119
RESID 25 (A): N 119.965 119.965 121.252 -1.287
RESID 25 (A): HA 3.948 3.948 3.817 0.131
RESID 25 (A): C 182.089 182.089 179.576 2.513
RESID 25 (A): CA 55.890 55.890 55.065 0.825
RESID 25 (A): CB 18.255 18.255 18.084 0.171
RESID 25 (A): H 9.634 9.634 7.815 1.819
RESID 26 (E): N 116.492 116.492 118.458 -1.966
RESID 26 (E): HA 4.063 4.063 3.956 0.107
RESID 26 (E): C 179.756 179.756 179.190 0.566
RESID 26 (E): CA 58.295 58.295 58.776 -0.481
RESID 26 (E): CB 30.483 30.483 28.998 1.485
RESID 26 (E): H 7.392 7.392 7.849 -0.457
RESID 27 (S): N 121.197 121.197 115.803 5.394
RESID 27 (S): HA 3.855 3.855 4.050 -0.195
RESID 27 (S): C 174.299 174.299 176.256 -1.957
RESID 27 (S): CA 63.344 63.344 62.596 0.748
RESID 27 (S): CB 62.329 62.329 62.687 -0.358
RESID 27 (S): H 8.596 8.596 8.530 0.066
RESID 28 (E): N 124.173 124.173 121.287 2.886
RESID 28 (E): HA 4.268 4.268 3.831 0.437
RESID 28 (E): C 178.856 178.856 178.328 0.528
RESID 28 (E): CA 58.199 58.199 58.573 -0.374
RESID 28 (E): CB 26.900 26.900 29.059 -2.159
RESID 28 (E): H 8.133 8.133 7.770 0.363
RESID 29 (R): N 120.498 120.498 118.507 1.991
RESID 29 (R): HA 4.043 4.043 4.073 -0.030
RESID 29 (R): C 179.339 179.339 178.794 0.545
RESID 29 (R): CA 59.691 59.691 59.239 0.452
RESID 29 (R): CB 30.235 30.235 30.349 -0.114
RESID 29 (R): H 7.962 7.962 7.742 0.220
RESID 30 (N): N 119.000 119.000 117.756 1.244
RESID 30 (N): HA 4.447 4.447 4.513 -0.066
RESID 30 (N): C 178.153 178.153 175.766 2.387
RESID 30 (N): CA 57.650 57.650 55.227 2.423
RESID 30 (N): CB 40.436 40.436 39.111 1.325
RESID 30 (N): H 7.960 7.960 8.179 -0.219
RESID 31 (C): N 116.301 116.301 115.476 0.825
RESID 31 (C): HA 4.481 4.481 4.552 -0.071
RESID 31 (C): C 178.072 178.072 175.914 2.158
RESID 31 (C): CA 56.410 56.410 60.408 -3.998
RESID 31 (C): CB 34.709 34.709 28.586 6.123
RESID 31 (C): H 8.477 8.477 7.858 0.619
RESID 32 (S): N 119.834 119.834 114.485 5.349
RESID 32 (S): HA 4.700 4.700 3.918 0.782
RESID 32 (S): C 179.062 179.062 176.632 2.430
RESID 32 (S): CA 61.663 61.663 60.719 0.944
RESID 32 (S): CB 62.655 62.655 61.687 0.968
RESID 32 (S): H 9.206 9.206 8.965 0.241
RESID 33 (G): N 111.632 111.632 109.958 1.674
RESID 33 (G): C 174.861 174.861 174.873 -0.012
RESID 33 (G): CA 46.667 46.667 47.270 -0.603
RESID 33 (G): H 8.053 8.053 8.329 -0.276
RESID 34 (M): N 116.998 116.998 118.607 -1.609
RESID 34 (M): HA 4.596 4.596 4.572 0.024
RESID 34 (M): C 175.356 175.356 176.335 -0.979
RESID 34 (M): CA 54.887 54.887 54.549 0.338
RESID 34 (M): CB 33.959 33.959 32.501 1.458
RESID 34 (M): H 7.441 7.441 7.654 -0.213
RESID 35 (G): N 106.474 106.474 106.499 -0.025
RESID 35 (G): C 173.112 173.112 173.345 -0.233
RESID 35 (G): CA 45.401 45.401 45.294 0.108
RESID 35 (G): H 7.807 7.807 7.828 -0.021
RESID 36 (A): N 121.833 121.833 122.157 -0.324
RESID 36 (A): HA 4.702 4.702 4.498 0.204
RESID 36 (A): C 174.285 174.285 175.278 -0.993
RESID 36 (A): CA 49.721 49.721 50.774 -1.053
RESID 36 (A): CB 24.662 24.662 21.526 3.136
RESID 36 (A): H 7.693 7.693 7.368 0.325
RESID 37 (H): N 111.683 111.683 113.851 -2.168
RESID 37 (H): HA 5.131 5.131 4.979 0.152
RESID 37 (H): C 175.351 175.351 174.727 0.624
RESID 37 (H): CA 54.573 54.573 55.264 -0.691
RESID 37 (H): CB 34.971 34.971 34.134 0.837
RESID 37 (H): H 8.078 8.078 8.976 -0.898
RESID 38 (L): N 123.260 123.260 120.945 2.315
RESID 38 (L): HA 4.773 4.773 4.656 0.117
RESID 38 (L): C 179.180 179.180 178.451 0.729
RESID 38 (L): CA 56.366 56.366 55.586 0.780
RESID 38 (L): CB 43.656 43.656 42.404 1.252
RESID 38 (L): H 9.964 9.964 8.891 1.073
RESID 39 (M): N 119.511 119.511 122.521 -3.010
RESID 39 (M): HA 3.855 3.855 4.491 -0.636
RESID 39 (M): C 174.874 174.874 175.284 -0.410
RESID 39 (M): CA 58.789 58.789 55.605 3.184
RESID 39 (M): CB 34.405 34.405 32.045 2.360
RESID 39 (M): H 8.409 8.409 8.810 -0.401
RESID 40 (T): N 123.771 123.771 119.872 3.899
RESID 40 (T): HA 4.013 4.013 4.488 -0.475
RESID 40 (T): C 172.936 172.936 173.745 -0.809
RESID 40 (T): CA 59.869 59.869 59.467 0.403
RESID 40 (T): CB 70.587 70.587 69.541 1.046
RESID 40 (T): H 6.822 6.822 8.102 -1.280
RESID 41 (I): HA 4.249 4.249 3.810 0.439
RESID 41 (I): C 174.349 174.349 175.160 -0.811
RESID 41 (I): CA 59.757 59.757 62.026 -2.269
RESID 41 (I): CB 38.571 38.571 36.994 1.577
RESID 42 (S): N 122.113 122.113 121.080 1.033
RESID 42 (S): HA 4.647 4.647 4.334 0.313
RESID 42 (S): C 174.502 174.502 174.713 -0.211
RESID 42 (S): CA 59.768 59.768 60.215 -0.447
RESID 42 (S): CB 64.720 64.720 64.376 0.344
RESID 42 (S): H 9.230 9.230 8.293 0.937
RESID 43 (T): N 108.516 108.516 111.551 -3.035
RESID 43 (T): HA 4.807 4.807 4.714 0.093
RESID 43 (T): C 173.812 173.812 174.820 -1.008
RESID 43 (T): CA 59.249 59.249 59.763 -0.514
RESID 43 (T): CB 73.128 73.128 72.136 0.992
RESID 43 (T): H 7.559 7.559 8.180 -0.621
RESID 44 (E): N 123.057 123.057 122.392 0.665
RESID 44 (E): HA 3.449 3.449 4.111 -0.662
RESID 44 (E): C 178.262 178.262 177.859 0.403
RESID 44 (E): CA 59.329 59.329 60.978 -1.649
RESID 44 (E): CB 29.442 29.442 29.340 0.102
RESID 44 (E): H 9.377 9.377 9.035 0.342
RESID 45 (A): N 119.910 119.910 122.142 -2.232
RESID 45 (A): HA 4.050 4.050 4.399 -0.349
RESID 45 (A): C 180.096 180.096 179.979 0.117
RESID 45 (A): CA 55.180 55.180 55.074 0.106
RESID 45 (A): CB 18.267 18.267 18.472 -0.205
RESID 45 (A): H 8.328 8.328 7.692 0.636
RESID 46 (E): N 118.861 118.861 118.981 -0.120
RESID 46 (E): HA 3.612 3.612 3.550 0.062
RESID 46 (E): C 177.452 177.452 178.865 -1.413
RESID 46 (E): CA 59.284 59.284 59.998 -0.714
RESID 46 (E): CB 30.513 30.513 29.023 1.490
RESID 46 (E): H 7.852 7.852 7.785 0.067
RESID 47 (Q): N 119.473 119.473 118.212 1.261
RESID 47 (Q): HA 3.687 3.687 3.901 -0.214
RESID 47 (Q): C 176.429 176.429 178.213 -1.784
RESID 47 (Q): CA 59.908 59.908 58.767 1.141
RESID 47 (Q): CB 29.976 29.976 28.365 1.611
RESID 47 (Q): H 7.054 7.054 7.717 -0.663
RESID 48 (N): N 115.182 115.182 117.023 -1.841
RESID 48 (N): HA 4.213 4.213 4.223 -0.010
RESID 48 (N): C 176.986 176.986 177.549 -0.563
RESID 48 (N): CA 55.029 55.029 56.188 -1.159
RESID 48 (N): CB 37.558 37.558 38.523 -0.966
RESID 48 (N): H 8.416 8.416 8.157 0.259
RESID 49 (F): N 118.413 118.413 116.612 1.801
RESID 49 (F): HA 3.979 3.979 4.373 -0.394
RESID 49 (F): C 177.254 177.254 177.879 -0.625
RESID 49 (F): CA 60.162 60.162 60.777 -0.615
RESID 49 (F): CB 38.083 38.083 39.157 -1.073
RESID 49 (F): H 7.473 7.473 8.199 -0.726
RESID 50 (I): N 117.601 117.601 121.981 -4.380
RESID 50 (I): HA 3.541 3.541 3.828 -0.287
RESID 50 (I): C 176.891 176.891 176.425 0.466
RESID 50 (I): CA 59.652 59.652 62.444 -2.792
RESID 50 (I): CB 39.209 39.209 37.811 1.398
RESID 50 (I): H 7.020 7.020 8.031 -1.011
RESID 51 (I): N 114.824 114.824 115.402 -0.578
RESID 51 (I): HA 2.893 2.893 3.021 -0.128
RESID 51 (I): C 177.092 177.092 176.646 0.446
RESID 51 (I): CA 64.204 64.204 63.020 1.184
RESID 51 (I): CB 36.920 36.920 36.396 0.524
RESID 51 (I): H 7.216 7.216 7.239 -0.023
RESID 52 (Q): N 116.767 116.767 118.557 -1.790
RESID 52 (Q): HA 3.770 3.770 3.896 -0.126
RESID 52 (Q): C 176.442 176.442 177.330 -0.888
RESID 52 (Q): CA 57.270 57.270 57.913 -0.643
RESID 52 (Q): CB 29.020 29.020 28.658 0.362
RESID 52 (Q): H 6.416 6.416 7.163 -0.747
RESID 53 (F): N 115.400 115.400 116.341 -0.941
RESID 53 (F): HA 4.577 4.577 4.393 0.184
RESID 53 (F): C 174.993 174.993 176.142 -1.149
RESID 53 (F): CA 56.895 56.895 58.881 -1.986
RESID 53 (F): CB 39.533 39.533 39.709 -0.175
RESID 53 (F): H 7.216 7.216 7.199 0.017
RESID 54 (L): N 118.096 118.096 119.998 -1.902
RESID 54 (L): HA 4.091 4.091 3.874 0.217
RESID 54 (L): C 175.467 175.467 176.013 -0.546
RESID 54 (L): CA 53.571 53.571 54.282 -0.711
RESID 54 (L): CB 41.707 41.707 41.450 0.258
RESID 54 (L): H 6.668 6.668 7.182 -0.514
RESID 55 (D): N 123.723 123.723 122.551 1.172
RESID 55 (D): HA 4.815 4.815 4.743 0.072
RESID 55 (D): C 177.896 177.896 177.351 0.545
RESID 55 (D): CA 53.098 53.098 54.232 -1.134
RESID 55 (D): CB 42.662 42.662 42.999 -0.337
RESID 55 (D): H 8.687 8.687 8.347 0.340
RESID 56 (R): N 124.370 124.370 124.804 -0.434
RESID 56 (R): HA 4.310 4.310 4.560 -0.250
RESID 56 (R): C 178.201 178.201 176.880 1.321
RESID 56 (R): CA 58.958 58.958 57.241 1.717
RESID 56 (R): CB 30.578 30.578 29.551 1.027
RESID 56 (R): H 8.758 8.758 8.866 -0.108
RESID 57 (R): N 120.411 120.411 117.119 3.292
RESID 57 (R): HA 4.294 4.294 4.343 -0.049
RESID 57 (R): C 177.064 177.064 175.808 1.256
RESID 57 (R): CA 57.532 57.532 56.528 1.004
RESID 57 (R): CB 30.692 30.692 31.501 -0.809
RESID 57 (R): H 9.150 9.150 8.345 0.805
RESID 58 (L): N 119.445 119.445 122.423 -2.978
RESID 58 (L): HA 4.704 4.704 4.490 0.214
RESID 58 (L): C 176.450 176.450 176.051 0.399
RESID 58 (L): CA 54.279 54.279 53.522 0.757
RESID 58 (L): CB 43.258 43.258 43.177 0.081
RESID 58 (L): H 8.328 8.328 7.605 0.723
RESID 59 (S): N 116.536 116.536 116.399 0.137
RESID 59 (S): HA 5.505 5.505 5.151 0.354
RESID 59 (S): C 173.263 173.263 173.398 -0.135
RESID 59 (S): CA 57.199 57.199 57.139 0.060
RESID 59 (S): CB 65.064 65.064 64.428 0.636
RESID 59 (S): H 8.470 8.470 8.433 0.037
RESID 60 (Y): N 120.274 120.274 123.772 -3.498
RESID 60 (Y): HA 4.277 4.277 4.874 -0.597
RESID 60 (Y): C 175.560 175.560 175.941 -0.381
RESID 60 (Y): CA 56.472 56.472 56.853 -0.381
RESID 60 (Y): CB 41.507 41.507 39.386 2.121
RESID 60 (Y): H 8.897 8.897 9.112 -0.215
RESID 61 (F): N 123.635 123.635 122.590 1.045
RESID 61 (F): HA 5.288 5.288 4.594 0.694
RESID 61 (F): C 175.433 175.433 175.670 -0.237
RESID 61 (F): CA 61.075 61.075 61.171 -0.096
RESID 61 (F): CB 40.869 40.869 39.393 1.476
RESID 61 (F): H 9.521 9.521 9.242 0.279
RESID 62 (L): N 114.382 114.382 121.550 -7.168
RESID 62 (L): HA 5.073 5.073 5.003 0.070
RESID 62 (L): C 179.521 179.521 177.729 1.792
RESID 62 (L): CA 51.783 51.783 53.666 -1.883
RESID 62 (L): CB 46.276 46.276 44.290 1.986
RESID 62 (L): H 8.394 8.394 8.940 -0.546
RESID 63 (G): N 106.675 106.675 108.225 -1.550
RESID 63 (G): C 172.404 172.404 173.358 -0.954
RESID 63 (G): CA 48.393 48.393 45.367 3.026
RESID 63 (G): H 9.253 9.253 9.392 -0.139
RESID 64 (L): N 124.754 124.754 122.536 2.218
RESID 64 (L): HA 4.584 4.584 4.360 0.224
RESID 64 (L): CA 54.302 54.302 53.745 0.557
RESID 64 (L): CB 43.272 43.272 41.923 1.349
RESID 64 (L): H 6.840 6.840 7.737 -0.897
RESID 65 (R): N 124.476 124.476 127.413 -2.937
RESID 65 (R): HA 5.160 5.160 4.108 1.052
RESID 65 (R): C 174.245 174.245 174.298 -0.053
RESID 65 (R): CA 54.904 54.904 55.153 -0.249
RESID 65 (R): CB 34.531 34.531 32.134 2.397
RESID 65 (R): H 8.218 8.218 8.508 -0.290
RESID 66 (D): N 126.754 126.754 125.739 1.015
RESID 66 (D): HA 4.429 4.429 4.213 0.216
RESID 66 (D): C 176.516 176.516 174.564 1.952
RESID 66 (D): CA 51.854 51.854 52.855 -1.001
RESID 66 (D): CB 39.768 39.768 43.092 -3.324
RESID 66 (D): H 8.756 8.756 7.662 1.094
RESID 67 (E): N 123.390 123.390 123.914 -0.524
RESID 67 (E): HA 3.776 3.776 4.517 -0.741
RESID 67 (E): C 175.648 175.648 175.547 0.101
RESID 67 (E): CA 58.848 58.848 55.230 3.619
RESID 67 (E): CB 30.316 30.316 30.139 0.177
RESID 67 (E): H 8.488 8.488 7.945 0.543
RESID 68 (N): N 114.882 114.882 122.936 -8.054
RESID 68 (N): HA 4.664 4.664 4.550 0.114
RESID 68 (N): C 174.482 174.482 174.279 0.203
RESID 68 (N): CA 52.914 52.914 55.834 -2.920
RESID 68 (N): CB 39.412 39.412 37.862 1.550
RESID 68 (N): H 8.336 8.336 8.668 -0.332
RESID 69 (A): N 118.915 118.915 116.875 2.040
RESID 69 (A): HA 3.874 3.874 4.327 -0.453
RESID 69 (A): C 177.082 177.082 175.658 1.424
RESID 69 (A): CA 53.632 53.632 52.122 1.510
RESID 69 (A): CB 17.171 17.171 20.247 -3.076
RESID 69 (A): H 7.444 7.444 7.915 -0.471
RESID 70 (K): N 117.439 117.439 122.060 -4.621
RESID 70 (K): HA 4.318 4.318 4.134 0.184
RESID 70 (K): C 177.726 177.726 176.766 0.960
RESID 70 (K): CA 55.423 55.423 55.776 -0.353
RESID 70 (K): CB 32.736 32.736 31.234 1.502
RESID 70 (K): H 7.925 7.925 7.882 0.043
RESID 71 (G): C 175.127 175.127 174.012 1.115
RESID 71 (G): CA 45.674 45.674 44.971 0.703
RESID 72 (Q): N 124.084 124.084 122.467 1.617
RESID 72 (Q): HA 4.391 4.391 4.433 -0.042
RESID 72 (Q): C 174.283 174.283 174.697 -0.414
RESID 72 (Q): CA 53.157 53.157 53.661 -0.504
RESID 72 (Q): CB 27.633 27.633 28.908 -1.275
RESID 72 (Q): H 7.749 7.749 7.848 -0.099
RESID 73 (W): N 121.803 121.803 123.887 -2.084
RESID 73 (W): HA 3.905 3.905 4.469 -0.564
RESID 73 (W): C 175.776 175.776 176.116 -0.340
RESID 73 (W): CA 56.821 56.821 57.374 -0.553
RESID 73 (W): CB 28.876 28.876 28.900 -0.024
RESID 73 (W): H 6.599 6.599 7.939 -1.340
RESID 74 (R): N 119.549 119.549 121.221 -1.672
RESID 74 (R): HA 4.706 4.706 4.603 0.103
RESID 74 (R): C 176.980 176.980 174.584 2.396
RESID 74 (R): CA 54.333 54.333 54.292 0.041
RESID 74 (R): CB 34.623 34.623 34.609 0.014
RESID 74 (R): H 8.443 8.443 7.813 0.630
RESID 75 (W): N 125.690 125.690 123.178 2.512
RESID 75 (W): HA 5.427 5.427 5.289 0.138
RESID 75 (W): C 180.474 180.474 176.588 3.886
RESID 75 (W): CA 55.766 55.766 57.349 -1.583
RESID 75 (W): CB 31.030 31.030 30.430 0.600
RESID 75 (W): H 9.052 9.052 8.307 0.745
RESID 76 (V): HA 4.278 4.278 3.877 0.401
RESID 76 (V): C 175.431 175.431 175.457 -0.026
RESID 76 (V): CA 64.564 64.564 64.056 0.508
RESID 76 (V): CB 32.369 32.369 32.239 0.130
RESID 77 (D): N 119.941 119.941 117.552 2.389
RESID 77 (D): HA 3.978 3.978 4.193 -0.215
RESID 77 (D): C 176.293 176.293 176.667 -0.374
RESID 77 (D): CA 52.759 52.759 55.631 -2.872
RESID 77 (D): CB 40.410 40.410 41.137 -0.727
RESID 77 (D): H 8.004 8.004 8.673 -0.669
RESID 78 (Q): N 109.962 109.962 114.703 -4.741
RESID 78 (Q): HA 4.125 4.125 4.399 -0.274
RESID 78 (Q): C 176.387 176.387 175.075 1.312
RESID 78 (Q): CA 57.792 57.792 55.725 2.067
RESID 78 (Q): CB 26.101 26.101 28.945 -2.844
RESID 78 (Q): H 8.124 8.124 8.079 0.045
RESID 79 (T): N 121.656 121.656 121.562 0.094
RESID 79 (T): HA 4.250 4.250 4.543 -0.293
RESID 79 (T): C 172.901 172.901 173.145 -0.244
RESID 79 (T): CA 63.165 63.165 63.587 -0.422
RESID 79 (T): CB 69.427 69.427 68.773 0.654
RESID 79 (T): H 8.172 8.172 8.488 -0.316
RESID 80 (P): HA 4.522 4.522 4.643 -0.121
RESID 80 (P): C 176.940 176.940 176.278 0.662
RESID 80 (P): CA 63.688 63.688 62.869 0.819
RESID 80 (P): CB 32.187 32.187 32.471 -0.284
RESID 81 (F): N 125.403 125.403 121.764 3.639
RESID 81 (F): HA 4.909 4.909 4.684 0.225
RESID 81 (F): C 174.853 174.853 175.043 -0.190
RESID 81 (F): CA 58.353 58.353 59.106 -0.753
RESID 81 (F): CB 40.019 40.019 39.916 0.103
RESID 81 (F): H 9.015 9.015 8.729 0.286
RESID 82 (N): N 129.264 129.264 127.185 2.079
RESID 82 (N): HA 5.055 5.055 4.954 0.101
RESID 82 (N): C 173.643 173.643 174.191 -0.548
RESID 82 (N): CA 48.803 48.803 51.146 -2.343
RESID 82 (N): CB 39.495 39.495 39.187 0.308
RESID 82 (N): H 8.985 8.985 8.460 0.525
RESID 83 (P): HA 4.003 4.003 4.217 -0.214
RESID 83 (P): C 177.123 177.123 177.769 -0.646
RESID 83 (P): CA 63.785 63.785 64.903 -1.118
RESID 83 (P): CB 32.514 32.514 31.943 0.571
RESID 84 (R): N 114.801 114.801 118.873 -4.072
RESID 84 (R): HA 4.323 4.323 4.168 0.155
RESID 84 (R): C 176.890 176.890 176.491 0.399
RESID 84 (R): CA 56.003 56.003 56.731 -0.728
RESID 84 (R): CB 30.158 30.158 29.988 0.170
RESID 84 (R): H 7.697 7.697 8.379 -0.682
RESID 85 (R): N 123.958 123.958 118.639 5.319
RESID 85 (R): HA 4.305 4.305 3.779 0.526
RESID 85 (R): C 173.017 173.017 174.382 -1.365
RESID 85 (R): CA 53.809 53.809 54.190 -0.381
RESID 85 (R): CB 30.040 30.040 30.280 -0.240
RESID 85 (R): H 7.596 7.596 7.154 0.442
RESID 86 (V): N 110.039 110.039 122.135 -12.096
RESID 86 (V): HA 3.799 3.799 3.114 0.685
RESID 86 (V): CA 58.266 58.266 60.519 -2.253
RESID 86 (V): CB 34.226 34.226 31.197 3.029
RESID 86 (V): H 6.570 6.570 7.080 -0.510
RESID 87 (F): HA 4.322 4.322 4.152 0.170
RESID 87 (F): C 173.471 173.471 174.078 -0.607
RESID 87 (F): CA 55.377 55.377 56.072 -0.695
RESID 87 (F): CB 37.384 37.384 35.899 1.485
RESID 88 (W): N 118.538 118.538 121.890 -3.352
RESID 88 (W): HA 4.802 4.802 4.607 0.195
RESID 88 (W): C 179.297 179.297 177.433 1.864
RESID 88 (W): CA 57.237 57.237 57.050 0.187
RESID 88 (W): CB 31.550 31.550 30.347 1.203
RESID 88 (W): H 6.633 6.633 7.929 -1.296
RESID 89 (H): N 122.693 122.693 121.555 1.138
RESID 89 (H): HA 4.371 4.371 4.518 -0.147
RESID 89 (H): C 175.621 175.621 176.460 -0.839
RESID 89 (H): CA 58.121 58.121 57.588 0.533
RESID 89 (H): CB 32.712 32.712 30.394 2.318
RESID 89 (H): H 9.473 9.473 8.446 1.027
RESID 90 (K): N 120.826 120.826 122.059 -1.233
RESID 90 (K): HA 4.111 4.111 4.508 -0.397
RESID 90 (K): C 177.228 177.228 175.151 2.077
RESID 90 (K): CA 58.242 58.242 56.013 2.229
RESID 90 (K): CB 32.482 32.482 30.552 1.930
RESID 90 (K): H 8.741 8.741 8.995 -0.254
RESID 91 (N): N 117.166 117.166 116.842 0.324
RESID 91 (N): HA 4.316 4.316 4.778 -0.462
RESID 91 (N): C 173.391 173.391 174.320 -0.929
RESID 91 (N): CA 55.335 55.335 53.527 1.808
RESID 91 (N): CB 37.385 37.385 40.736 -3.351
RESID 91 (N): H 8.906 8.906 7.830 1.076
RESID 92 (E): N 116.991 116.991 122.288 -5.297
RESID 92 (E): HA 4.287 4.287 4.568 -0.281
RESID 92 (E): C 173.188 173.188 174.716 -1.528
RESID 92 (E): CA 53.271 53.271 55.185 -1.914
RESID 92 (E): CB 30.454 30.454 29.762 0.692
RESID 92 (E): H 7.738 7.738 8.468 -0.730
RESID 95 (N): HA 4.644 4.644 4.882 -0.238
RESID 95 (N): C 175.699 175.699 175.486 0.213
RESID 95 (N): CA 53.459 53.459 53.982 -0.523
RESID 95 (N): CB 38.725 38.725 40.379 -1.654
RESID 96 (S): N 116.489 116.489 114.523 1.966
RESID 96 (S): HA 4.405 4.405 4.628 -0.223
RESID 96 (S): C 174.831 174.831 172.828 2.003
RESID 96 (S): CA 58.753 58.753 58.187 0.566
RESID 96 (S): CB 64.216 64.216 64.257 -0.041
RESID 96 (S): H 8.118 8.118 7.799 0.319
RESID 97 (Q): N 121.023 121.023 125.221 -4.198
RESID 97 (Q): HA 4.252 4.252 4.305 -0.053
RESID 97 (Q): C 176.063 176.063 175.181 0.882
RESID 97 (Q): CA 55.957 55.957 56.304 -0.347
RESID 97 (Q): CB 29.528 29.528 27.018 2.510
RESID 97 (Q): H 8.371 8.371 8.930 -0.559
RESID 98 (G): N 110.498 110.498 112.518 -2.020
RESID 98 (G): C 172.460 172.460 174.711 -2.251
RESID 98 (G): CA 44.936 44.936 45.935 -0.999
RESID 98 (G): H 8.080 8.080 8.326 -0.246
RESID 99 (E): N 119.919 119.919 120.500 -0.581
RESID 99 (E): HA 4.271 4.271 4.484 -0.213
RESID 99 (E): C 176.605 176.605 175.324 1.281
RESID 99 (E): CA 56.508 56.508 56.083 0.425
RESID 99 (E): CB 29.469 29.469 31.643 -2.174
RESID 99 (E): H 8.004 8.004 8.591 -0.587
RESID 100 (N): HA 5.280 5.280 4.467 0.813
RESID 100 (N): CA 53.381 53.381 53.817 -0.436
RESID 100 (N): CB 41.917 41.917 37.799 4.118
RESID 101 (C): N 121.118 121.118 117.648 3.470
RESID 101 (C): HA 5.490 5.490 4.986 0.504
RESID 101 (C): CA 59.338 59.338 56.788 2.550
RESID 101 (C): CB 43.778 43.778 31.116 12.662
RESID 101 (C): H 9.707 9.707 8.560 1.147
RESID 102 (V): HA 5.186 5.186 5.536 -0.350
RESID 102 (V): C 175.530 175.530 174.934 0.596
RESID 102 (V): CA 63.033 63.033 59.261 3.772
RESID 102 (V): CB 35.154 35.154 33.717 1.437
RESID 103 (V): N 115.890 115.890 116.716 -0.826
RESID 103 (V): HA 5.348 5.348 5.054 0.294
RESID 103 (V): C 175.136 175.136 174.672 0.464
RESID 103 (V): CA 57.737 57.737 58.634 -0.897
RESID 103 (V): CB 35.134 35.134 35.320 -0.186
RESID 103 (V): H 8.698 8.698 8.804 -0.106
RESID 104 (L): N 124.477 124.477 123.556 0.921
RESID 104 (L): HA 4.976 4.976 5.132 -0.156
RESID 104 (L): C 176.248 176.248 175.938 0.310
RESID 104 (L): CA 54.993 54.993 54.799 0.194
RESID 104 (L): CB 44.842 44.842 42.652 2.190
RESID 104 (L): H 9.453 9.453 9.080 0.373
RESID 105 (V): N 123.109 123.109 124.232 -1.123
RESID 105 (V): HA 5.015 5.015 4.574 0.441
RESID 105 (V): C 173.635 173.635 173.691 -0.056
RESID 105 (V): CA 61.233 61.233 59.282 1.951
RESID 105 (V): CB 36.634 36.634 36.438 0.196
RESID 105 (V): H 9.477 9.477 8.549 0.928
RESID 106 (Y): N 136.491 136.491 128.152 8.339
RESID 106 (Y): HA 4.465 4.465 4.136 0.329
RESID 106 (Y): C 175.009 175.009 174.222 0.787
RESID 106 (Y): CA 57.049 57.049 58.367 -1.318
RESID 106 (Y): CB 37.951 37.951 37.351 0.600
RESID 106 (Y): H 9.509 9.509 8.257 1.252
RESID 107 (N): N 124.433 124.433 124.717 -0.284
RESID 107 (N): HA 4.550 4.550 4.675 -0.125
RESID 107 (N): C 173.919 173.919 174.188 -0.269
RESID 107 (N): CA 52.609 52.609 52.808 -0.199
RESID 107 (N): CB 41.010 41.010 40.878 0.132
RESID 107 (N): H 8.329 8.329 8.680 -0.351
RESID 108 (Q): N 119.681 119.681 123.949 -4.268
RESID 108 (Q): HA 3.654 3.654 3.980 -0.326
RESID 108 (Q): C 175.060 175.060 174.863 0.197
RESID 108 (Q): CA 57.606 57.606 57.052 0.554
RESID 108 (Q): CB 26.264 26.264 26.685 -0.421
RESID 108 (Q): H 8.558 8.558 8.852 -0.294
RESID 109 (D): N 109.712 109.712 112.194 -2.482
RESID 109 (D): HA 3.977 3.977 4.068 -0.091
RESID 109 (D): C 174.354 174.354 174.429 -0.075
RESID 109 (D): CA 55.199 55.199 55.664 -0.465
RESID 109 (D): CB 40.026 40.026 40.602 -0.576
RESID 109 (D): H 8.199 8.199 8.589 -0.390
RESID 110 (K): N 115.590 115.590 114.067 1.523
RESID 110 (K): HA 4.552 4.552 4.327 0.225
RESID 110 (K): C 174.674 174.674 174.287 0.387
RESID 110 (K): CA 55.469 55.469 54.403 1.066
RESID 110 (K): CB 35.589 35.589 34.579 1.010
RESID 110 (K): H 7.081 7.081 7.036 0.045
RESID 111 (W): N 122.248 122.248 120.878 1.370
RESID 111 (W): HA 5.073 5.073 5.279 -0.206
RESID 111 (W): C 175.920 175.920 176.496 -0.576
RESID 111 (W): CA 57.189 57.189 57.757 -0.568
RESID 111 (W): CB 30.869 30.869 30.205 0.664
RESID 111 (W): H 8.650 8.650 8.478 0.172
RESID 112 (A): N 124.184 124.184 124.772 -0.588
RESID 112 (A): HA 4.168 4.168 4.960 -0.792
RESID 112 (A): C 174.995 174.995 175.129 -0.134
RESID 112 (A): CA 52.315 52.315 51.513 0.802
RESID 112 (A): CB 16.882 16.882 21.824 -4.942
RESID 112 (A): H 8.790 8.790 8.836 -0.046
RESID 113 (W): N 118.725 118.725 119.788 -1.063
RESID 113 (W): HA 6.156 6.156 5.320 0.836
RESID 113 (W): C 177.471 177.471 176.302 1.169
RESID 113 (W): CA 54.615 54.615 54.074 0.541
RESID 113 (W): CB 32.374 32.374 29.366 3.008
RESID 113 (W): H 8.969 8.969 8.600 0.369
RESID 114 (N): N 120.479 120.479 120.911 -0.432
RESID 114 (N): HA 5.490 5.490 5.420 0.070
RESID 114 (N): C 174.708 174.708 174.076 0.632
RESID 114 (N): CA 51.758 51.758 51.910 -0.152
RESID 114 (N): CB 42.018 42.018 42.129 -0.111
RESID 114 (N): H 9.518 9.518 9.132 0.386
RESID 115 (D): N 118.209 118.209 124.281 -6.072
RESID 115 (D): HA 5.871 5.871 5.332 0.539
RESID 115 (D): C 174.291 174.291 175.673 -1.382
RESID 115 (D): CA 52.187 52.187 53.971 -1.784
RESID 115 (D): CB 40.504 40.504 41.229 -0.725
RESID 115 (D): H 8.563 8.563 8.928 -0.365
RESID 116 (V): N 118.669 118.669 117.235 1.434
RESID 116 (V): HA 4.895 4.895 4.638 0.257
RESID 116 (V): C 172.334 172.334 173.254 -0.920
RESID 116 (V): CA 58.281 58.281 58.212 0.069
RESID 116 (V): CB 34.333 34.333 34.279 0.054
RESID 116 (V): H 9.369 9.369 8.915 0.454
RESID 117 (P): HA 4.934 4.934 4.961 -0.027
RESID 117 (P): CA 63.076 63.076 63.053 0.023
RESID 117 (P): CB 32.359 32.359 31.942 0.417
RESID 118 (C): HA 4.450 4.450 4.605 -0.155
RESID 118 (C): C 175.583 175.583 176.886 -1.303
RESID 118 (C): CA 58.904 58.904 60.829 -1.925
RESID 118 (C): CB 43.841 43.841 26.743 17.098
RESID 119 (N): N 117.251 117.251 117.512 -0.261
RESID 119 (N): HA 4.913 4.913 4.706 0.207
RESID 119 (N): C 174.849 174.849 175.218 -0.369
RESID 119 (N): CA 53.142 53.142 54.831 -1.689
RESID 119 (N): CB 37.076 37.076 38.900 -1.824
RESID 119 (N): H 8.411 8.411 7.969 0.442
RESID 120 (F): N 123.415 123.415 121.270 2.145
RESID 120 (F): HA 4.546 4.546 4.636 -0.090
RESID 120 (F): C 173.156 173.156 174.490 -1.334
RESID 120 (F): CA 58.360 58.360 57.413 0.948
RESID 120 (F): CB 40.449 40.449 40.847 -0.398
RESID 120 (F): H 8.097 8.097 8.065 0.032
RESID 121 (E): N 119.143 119.143 124.714 -5.571
RESID 121 (E): HA 4.553 4.553 4.770 -0.217
RESID 121 (E): C 174.732 174.732 174.274 0.458
RESID 121 (E): CA 54.588 54.588 54.493 0.095
RESID 121 (E): CB 30.420 30.420 31.542 -1.122
RESID 121 (E): H 7.012 7.012 7.886 -0.874
RESID 122 (A): N 125.793 125.793 124.297 1.496
RESID 122 (A): HA 4.471 4.471 4.479 -0.008
RESID 122 (A): C 177.616 177.616 175.436 2.180
RESID 122 (A): CA 51.243 51.243 51.165 0.078
RESID 122 (A): CB 20.602 20.602 21.238 -0.636
RESID 122 (A): H 8.441 8.441 8.961 -0.520
RESID 123 (S): N 115.420 115.420 114.914 0.506
RESID 123 (S): HA 4.522 4.522 5.565 -1.043
RESID 123 (S): C 172.514 172.514 174.866 -2.352
RESID 123 (S): CA 60.661 60.661 57.310 3.351
RESID 123 (S): CB 62.943 62.943 64.119 -1.176
RESID 123 (S): H 7.716 7.716 8.051 -0.335
RESID 124 (R): N 112.529 112.529 116.476 -3.947
RESID 124 (R): HA 5.490 5.490 5.132 0.358
RESID 124 (R): C 173.779 173.779 174.269 -0.490
RESID 124 (R): CA 55.939 55.939 55.568 0.371
RESID 124 (R): CB 31.925 31.925 33.719 -1.794
RESID 124 (R): H 8.840 8.840 8.358 0.482
RESID 125 (I): N 116.525 116.525 120.814 -4.289
RESID 125 (I): HA 4.718 4.718 4.849 -0.131
RESID 125 (I): C 175.656 175.656 174.702 0.954
RESID 125 (I): CA 60.836 60.836 59.507 1.329
RESID 125 (I): CB 41.558 41.558 41.085 0.473
RESID 125 (I): H 6.989 6.989 8.217 -1.228
RESID 126 (C): N 123.910 123.910 127.368 -3.458
RESID 126 (C): HA 5.570 5.570 5.231 0.339
RESID 126 (C): C 173.662 173.662 173.083 0.579
RESID 126 (C): CA 51.840 51.840 56.912 -5.072
RESID 126 (C): CB 39.141 39.141 29.304 9.837
RESID 126 (C): H 8.288 8.288 9.150 -0.862
RESID 127 (K): N 124.170 124.170 129.573 -5.403
RESID 127 (K): HA 5.619 5.619 5.677 -0.058
RESID 127 (K): C 174.637 174.637 174.562 0.075
RESID 127 (K): CA 55.235 55.235 54.609 0.626
RESID 127 (K): CB 38.518 38.518 36.120 2.398
RESID 127 (K): H 9.681 9.681 9.510 0.171
RESID 128 (I): N 129.226 129.226 125.549 3.677
RESID 128 (I): HA 4.900 4.900 4.745 0.155
RESID 128 (I): C 172.463 172.463 172.730 -0.267
RESID 128 (I): CA 58.384 58.384 57.203 1.181
RESID 128 (I): CB 43.888 43.888 42.094 1.794
RESID 128 (I): H 9.205 9.205 9.175 0.030
RESID 129 (P): HA 4.991 4.991 4.684 0.307
RESID 129 (P): C 177.954 177.954 176.920 1.034
RESID 129 (P): CA 62.624 62.624 62.475 0.149
RESID 129 (P): CB 32.501 32.501 32.231 0.270
RESID 130 (G): N 110.745 110.745 108.132 2.613
RESID 130 (G): C 175.022 175.022 175.082 -0.060
RESID 130 (G): CA 46.256 46.256 45.077 1.179
RESID 130 (G): H 8.673 8.673 8.189 0.484
RESID 131 (T): N 112.246 112.246 116.854 -4.608
RESID 131 (T): HA 4.427 4.427 4.072 0.355
RESID 131 (T): C 175.259 175.259 176.020 -0.761
RESID 131 (T): CA 61.500 61.500 63.260 -1.760
RESID 131 (T): CB 69.998 69.998 68.162 1.837
RESID 131 (T): H 7.870 7.870 7.962 -0.092
RESID 132 (T): N 116.455 116.455 118.350 -1.895
RESID 132 (T): HA 4.281 4.281 4.010 0.271
RESID 132 (T): C 174.867 174.867 175.248 -0.381
RESID 132 (T): CA 62.453 62.453 64.375 -1.922
RESID 132 (T): CB 69.868 69.868 68.381 1.487
RESID 132 (T): H 8.120 8.120 8.068 0.052
RESID 133 (L): N 124.001 124.001 119.177 4.824
RESID 133 (L): HA 4.262 4.262 4.111 0.151
RESID 133 (L): C 177.365 177.365 179.052 -1.687
RESID 133 (L): CA 55.747 55.747 56.808 -1.061
RESID 133 (L): CB 42.322 42.322 40.796 1.526
RESID 133 (L): H 8.117 8.117 7.518 0.599
RESID 134 (N): N 119.222 119.222 118.411 0.811
RESID 134 (N): HA 4.621 4.621 4.460 0.161
RESID 134 (N): C 175.725 175.725 176.098 -0.373
RESID 134 (N): CA 53.625 53.625 55.551 -1.926
RESID 134 (N): CB 38.836 38.836 38.965 -0.130
RESID 134 (N): H 8.325 8.325 7.859 0.466
RESID 135 (A): N 123.649 123.649 122.101 1.548
RESID 135 (A): HA 4.129 4.129 4.563 -0.434
RESID 135 (A): C 179.061 179.061 177.351 1.710
RESID 135 (A): CA 53.932 53.932 50.903 3.029
RESID 135 (A): CB 18.939 18.939 18.026 0.913
RESID 135 (A): H 8.205 8.205 7.392 0.813
RESID 136 (E): N 119.187 119.187 119.483 -0.296
RESID 136 (E): HA 4.205 4.205 4.023 0.182
RESID 136 (E): C 177.504 177.504 178.052 -0.548
RESID 136 (E): CA 57.879 57.879 59.311 -1.432
RESID 136 (E): CB 29.646 29.646 28.967 0.679
RESID 136 (E): H 8.349 8.349 7.825 0.524
RESID 137 (N): N 118.988 118.988 117.443 1.545
RESID 137 (N): HA 4.637 4.637 4.642 -0.005
RESID 137 (N): C 176.785 176.785 177.093 -0.308
RESID 137 (N): CA 54.474 54.474 54.934 -0.460
RESID 137 (N): CB 38.709 38.709 37.373 1.336
RESID 137 (N): H 8.259 8.259 8.543 -0.284
RESID 138 (L): N 121.438 121.438 121.478 -0.040
RESID 138 (L): HA 4.135 4.135 4.083 0.052
RESID 138 (L): C 178.872 178.872 178.692 0.180
RESID 138 (L): CA 56.927 56.927 57.801 -0.875
RESID 138 (L): CB 42.001 42.001 42.144 -0.143
RESID 138 (L): H 8.084 8.084 7.444 0.640
RESID 139 (Y): N 120.558 120.558 118.311 2.247
RESID 139 (Y): HA 4.286 4.286 4.295 -0.009
RESID 139 (Y): C 177.587 177.587 177.663 -0.076
RESID 139 (Y): CA 60.145 60.145 60.875 -0.730
RESID 139 (Y): CB 38.366 38.366 38.883 -0.517
RESID 139 (Y): H 8.130 8.130 8.613 -0.483
RESID 140 (F): N 120.508 120.508 120.620 -0.112
RESID 140 (F): HA 4.355 4.355 4.218 0.137
RESID 140 (F): C 177.425 177.425 176.480 0.945
RESID 140 (F): CA 59.630 59.630 60.911 -1.281
RESID 140 (F): CB 39.252 39.252 39.357 -0.105
RESID 140 (F): H 8.275 8.275 7.957 0.318
RESID 141 (Q): N 119.274 119.274 117.199 2.075
RESID 141 (Q): HA 4.113 4.113 4.227 -0.114
RESID 141 (Q): C 176.976 176.976 175.681 1.295
RESID 141 (Q): CA 57.363 57.363 56.154 1.209
RESID 141 (Q): CB 29.028 29.028 29.253 -0.225
RESID 141 (Q): H 8.250 8.250 7.780 0.470
N HA C CA CB H
RESID 3 (C): 1.759 0.329 -0.367 -3.492 11.699 0.301
RESID 5 (I): ----- -0.092 1.538 0.525 0.747 -----
RESID 6 (D): -10.662 -0.406 ----- ----- ----- 0.272
RESID 7 (W): -0.932 -0.104 0.275 0.818 -0.686 0.320
RESID 8 (R): -5.657 0.360 0.252 -0.911 1.598 0.861
RESID 9 (A): -3.540 0.622 0.527 -0.288 3.066 0.558
RESID 10 (F): -5.792 -0.601 -0.303 0.220 -1.796 -1.080
RESID 11 (Q): 2.062 -0.126 0.113 -0.727 -1.541 0.274
RESID 12 (S): -0.486 -0.328 0.774 1.435 -2.810 0.024
RESID 13 (N): -1.017 0.264 1.285 0.016 1.053 0.143
RESID 14 (C): 0.543 0.794 0.924 -4.359 15.752 -0.304
RESID 15 (Y): -0.725 0.529 1.623 1.603 4.333 0.449
RESID 16 (F): -2.870 0.051 0.101 -0.513 -2.028 -0.631
RESID 17 (P): ----- 0.744 0.397 -0.434 0.326 -----
RESID 18 (L): -0.311 0.242 -0.707 1.524 2.313 0.033
RESID 19 (T): -3.878 0.407 1.064 -0.264 0.576 -0.372
RESID 20 (D): -0.837 -0.082 -0.641 -0.587 -1.979 0.882
RESID 21 (N): -0.753 -0.560 1.586 1.029 -0.049 -0.398
RESID 22 (K): -1.626 0.175 1.512 0.352 2.023 0.085
RESID 23 (T): -4.952 1.082 2.659 0.383 2.276 0.103
RESID 24 (W): 1.972 -0.534 1.366 2.251 1.459 0.119
RESID 25 (A): -1.287 0.131 2.513 0.825 0.171 1.819
RESID 26 (E): -1.966 0.107 0.566 -0.481 1.485 -0.457
RESID 27 (S): 5.394 -0.195 -1.957 0.748 -0.358 0.066
RESID 28 (E): 2.886 0.437 0.528 -0.374 -2.159 0.363
RESID 29 (R): 1.991 -0.030 0.545 0.452 -0.114 0.220
RESID 30 (N): 1.244 -0.066 2.387 2.423 1.325 -0.219
RESID 31 (C): 0.825 -0.071 2.158 -3.998 6.123 0.619
RESID 32 (S): 5.349 0.782 2.430 0.944 0.968 0.241
RESID 33 (G): 1.674 ----- -0.012 -0.603 ----- -0.276
RESID 34 (M): -1.609 0.024 -0.979 0.338 1.458 -0.213
RESID 35 (G): -0.025 ----- -0.233 0.108 ----- -0.021
RESID 36 (A): -0.324 0.204 -0.993 -1.053 3.136 0.325
RESID 37 (H): -2.168 0.152 0.624 -0.691 0.837 -0.898
RESID 38 (L): 2.315 0.117 0.729 0.780 1.252 1.073
RESID 39 (M): -3.010 -0.636 -0.410 3.184 2.360 -0.401
RESID 40 (T): 3.899 -0.475 -0.809 0.403 1.046 -1.280
RESID 41 (I): ----- 0.439 -0.811 -2.269 1.577 -----
RESID 42 (S): 1.033 0.313 -0.211 -0.447 0.344 0.937
RESID 43 (T): -3.035 0.093 -1.008 -0.514 0.992 -0.621
RESID 44 (E): 0.665 -0.662 0.403 -1.649 0.102 0.342
RESID 45 (A): -2.232 -0.349 0.117 0.106 -0.205 0.636
RESID 46 (E): -0.120 0.062 -1.413 -0.714 1.490 0.067
RESID 47 (Q): 1.261 -0.214 -1.784 1.141 1.611 -0.663
RESID 48 (N): -1.841 -0.010 -0.563 -1.159 -0.966 0.259
RESID 49 (F): 1.801 -0.394 -0.625 -0.615 -1.073 -0.726
RESID 50 (I): -4.380 -0.287 0.466 -2.792 1.398 -1.011
RESID 51 (I): -0.578 -0.128 0.446 1.184 0.524 -0.023
RESID 52 (Q): -1.790 -0.126 -0.888 -0.643 0.362 -0.747
RESID 53 (F): -0.941 0.184 -1.149 -1.986 -0.175 0.017
RESID 54 (L): -1.902 0.217 -0.546 -0.711 0.258 -0.514
RESID 55 (D): 1.172 0.072 0.545 -1.134 -0.337 0.340
RESID 56 (R): -0.434 -0.250 1.321 1.717 1.027 -0.108
RESID 57 (R): 3.292 -0.049 1.256 1.004 -0.809 0.805
RESID 58 (L): -2.978 0.214 0.399 0.757 0.081 0.723
RESID 59 (S): 0.137 0.354 -0.135 0.060 0.636 0.037
RESID 60 (Y): -3.498 -0.597 -0.381 -0.381 2.121 -0.215
RESID 61 (F): 1.045 0.694 -0.237 -0.096 1.476 0.279
RESID 62 (L): -7.168 0.070 1.792 -1.883 1.986 -0.546
RESID 63 (G): -1.550 ----- -0.954 3.026 ----- -0.139
RESID 64 (L): 2.218 0.224 ----- 0.557 1.349 -0.897
RESID 65 (R): -2.937 1.052 -0.053 -0.249 2.397 -0.290
RESID 66 (D): 1.015 0.216 1.952 -1.001 -3.324 1.094
RESID 67 (E): -0.524 -0.741 0.101 3.619 0.177 0.543
RESID 68 (N): -8.054 0.114 0.203 -2.920 1.550 -0.332
RESID 69 (A): 2.040 -0.453 1.424 1.510 -3.076 -0.471
RESID 70 (K): -4.621 0.184 0.960 -0.353 1.502 0.043
RESID 71 (G): ----- ----- 1.115 0.703 ----- -----
RESID 72 (Q): 1.617 -0.042 -0.414 -0.504 -1.275 -0.099
RESID 73 (W): -2.084 -0.564 -0.340 -0.553 -0.024 -1.340
RESID 74 (R): -1.672 0.103 2.396 0.041 0.014 0.630
RESID 75 (W): 2.512 0.138 3.886 -1.583 0.600 0.745
RESID 76 (V): ----- 0.401 -0.026 0.508 0.130 -----
RESID 77 (D): 2.389 -0.215 -0.374 -2.872 -0.727 -0.669
RESID 78 (Q): -4.741 -0.274 1.312 2.067 -2.844 0.045
RESID 79 (T): 0.094 -0.293 -0.244 -0.422 0.654 -0.316
RESID 80 (P): ----- -0.121 0.662 0.819 -0.284 -----
RESID 81 (F): 3.639 0.225 -0.190 -0.753 0.103 0.286
RESID 82 (N): 2.079 0.101 -0.548 -2.343 0.308 0.525
RESID 83 (P): ----- -0.214 -0.646 -1.118 0.571 -----
RESID 84 (R): -4.072 0.155 0.399 -0.728 0.170 -0.682
RESID 85 (R): 5.319 0.526 -1.365 -0.381 -0.240 0.442
RESID 86 (V): -12.096 0.685 ----- -2.253 3.029 -0.510
RESID 87 (F): ----- 0.170 -0.607 -0.695 1.485 -----
RESID 88 (W): -3.352 0.195 1.864 0.187 1.203 -1.296
RESID 89 (H): 1.138 -0.147 -0.839 0.533 2.318 1.027
RESID 90 (K): -1.233 -0.397 2.077 2.229 1.930 -0.254
RESID 91 (N): 0.324 -0.462 -0.929 1.808 -3.351 1.076
RESID 92 (E): -5.297 -0.281 -1.528 -1.914 0.692 -0.730
RESID 95 (N): ----- -0.238 0.213 -0.523 -1.654 -----
RESID 96 (S): 1.966 -0.223 2.003 0.566 -0.041 0.319
RESID 97 (Q): -4.198 -0.053 0.882 -0.347 2.510 -0.559
RESID 98 (G): -2.020 ----- -2.251 -0.999 ----- -0.246
RESID 99 (E): -0.581 -0.213 1.281 0.425 -2.174 -0.587
RESID 100 (N): ----- 0.813 ----- -0.436 4.118 -----
RESID 101 (C): 3.470 0.504 ----- 2.550 12.662 1.147
RESID 102 (V): ----- -0.350 0.596 3.772 1.437 -----
RESID 103 (V): -0.826 0.294 0.464 -0.897 -0.186 -0.106
RESID 104 (L): 0.921 -0.156 0.310 0.194 2.190 0.373
RESID 105 (V): -1.123 0.441 -0.056 1.951 0.196 0.928
RESID 106 (Y): 8.339 0.329 0.787 -1.318 0.600 1.252
RESID 107 (N): -0.284 -0.125 -0.269 -0.199 0.132 -0.351
RESID 108 (Q): -4.268 -0.326 0.197 0.554 -0.421 -0.294
RESID 109 (D): -2.482 -0.091 -0.075 -0.465 -0.576 -0.390
RESID 110 (K): 1.523 0.225 0.387 1.066 1.010 0.045
RESID 111 (W): 1.370 -0.206 -0.576 -0.568 0.664 0.172
RESID 112 (A): -0.588 -0.792 -0.134 0.802 -4.942 -0.046
RESID 113 (W): -1.063 0.836 1.169 0.541 3.008 0.369
RESID 114 (N): -0.432 0.070 0.632 -0.152 -0.111 0.386
RESID 115 (D): -6.072 0.539 -1.382 -1.784 -0.725 -0.365
RESID 116 (V): 1.434 0.257 -0.920 0.069 0.054 0.454
RESID 117 (P): ----- -0.027 ----- 0.023 0.417 -----
RESID 118 (C): ----- -0.155 -1.303 -1.925 17.098 -----
RESID 119 (N): -0.261 0.207 -0.369 -1.689 -1.824 0.442
RESID 120 (F): 2.145 -0.090 -1.334 0.948 -0.398 0.032
RESID 121 (E): -5.571 -0.217 0.458 0.095 -1.122 -0.874
RESID 122 (A): 1.496 -0.008 2.180 0.078 -0.636 -0.520
RESID 123 (S): 0.506 -1.043 -2.352 3.351 -1.176 -0.335
RESID 124 (R): -3.947 0.358 -0.490 0.371 -1.794 0.482
RESID 125 (I): -4.289 -0.131 0.954 1.329 0.473 -1.228
RESID 126 (C): -3.458 0.339 0.579 -5.072 9.837 -0.862
RESID 127 (K): -5.403 -0.058 0.075 0.626 2.398 0.171
RESID 128 (I): 3.677 0.155 -0.267 1.181 1.794 0.030
RESID 129 (P): ----- 0.307 1.034 0.149 0.270 -----
RESID 130 (G): 2.613 ----- -0.060 1.179 ----- 0.484
RESID 131 (T): -4.608 0.355 -0.761 -1.760 1.837 -0.092
RESID 132 (T): -1.895 0.271 -0.381 -1.922 1.487 0.052
RESID 133 (L): 4.824 0.151 -1.687 -1.061 1.526 0.599
RESID 134 (N): 0.811 0.161 -0.373 -1.926 -0.130 0.466
RESID 135 (A): 1.548 -0.434 1.710 3.029 0.913 0.813
RESID 136 (E): -0.296 0.182 -0.548 -1.432 0.679 0.524
RESID 137 (N): 1.545 -0.005 -0.308 -0.460 1.336 -0.284
RESID 138 (L): -0.040 0.052 0.180 -0.875 -0.143 0.640
RESID 139 (Y): 2.247 -0.009 -0.076 -0.730 -0.517 -0.483
RESID 140 (F): -0.112 0.137 0.945 -1.281 -0.105 0.318
RESID 141 (Q): 2.075 -0.114 1.295 1.209 -0.225 0.470
DATA CS_STAT_INFO N RMS: 3.254 ppm Count: 122 Average Difference: 0.673 +/- 3.196 ppm
DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 143 Average Difference: -0.034 +/- 0.376 ppm
DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 131 Average Difference: -0.220 +/- 1.108 ppm
DATA CS_STAT_INFO CA RMS: 1.512 ppm Count: 136 Average Difference: 0.102 +/- 1.514 ppm
DATA CS_STAT_INFO CB RMS: 3.141 ppm Count: 130 Average Difference: -0.928 +/- 3.013 ppm
DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 122 Average Difference: -0.030 +/- 0.596 ppm
############################################################################
For conformer 17:
Atom Original Corrected SPARTA Difference
RESID 2 (V): HA 3.787 3.787 3.921 -0.134
RESID 2 (V): C 172.250 172.250 174.773 -2.523
RESID 2 (V): CA 61.294 61.294 62.955 -1.661
RESID 2 (V): CB 33.708 33.708 31.176 2.532
RESID 3 (C): N 121.988 121.988 125.389 -3.401
RESID 3 (C): HA 5.205 5.205 4.614 0.591
RESID 3 (C): C 171.993 171.993 172.381 -0.388
RESID 3 (C): CA 52.044 52.044 56.562 -4.518
RESID 3 (C): CB 39.461 39.461 28.624 10.837
RESID 3 (C): H 8.628 8.628 8.386 0.242
RESID 5 (I): HA 3.823 3.823 3.763 0.060
RESID 5 (I): C 176.622 176.622 177.882 -1.260
RESID 5 (I): CA 63.300 63.300 63.716 -0.416
RESID 5 (I): CB 38.044 38.044 38.146 -0.102
RESID 6 (D): N 117.894 117.894 121.134 -3.240
RESID 6 (D): HA 4.344 4.344 4.471 -0.127
RESID 6 (D): H 8.606 8.606 8.309 0.297
RESID 7 (W): N 120.564 120.564 117.798 2.766
RESID 7 (W): HA 4.690 4.690 4.547 0.143
RESID 7 (W): C 176.415 176.415 176.766 -0.351
RESID 7 (W): CA 58.038 58.038 58.034 0.004
RESID 7 (W): CB 28.771 28.771 29.588 -0.817
RESID 7 (W): H 8.208 8.208 7.586 0.622
RESID 8 (R): N 119.872 119.872 123.647 -3.775
RESID 8 (R): HA 4.686 4.686 4.426 0.260
RESID 8 (R): C 176.146 176.146 175.613 0.533
RESID 8 (R): CA 53.941 53.941 54.206 -0.265
RESID 8 (R): CB 31.563 31.563 30.321 1.242
RESID 8 (R): H 9.456 9.456 9.149 0.307
RESID 9 (A): N 127.265 127.265 130.820 -3.555
RESID 9 (A): HA 5.391 5.391 4.567 0.824
RESID 9 (A): C 176.927 176.927 176.210 0.717
RESID 9 (A): CA 52.010 52.010 51.858 0.152
RESID 9 (A): CB 22.663 22.663 19.439 3.224
RESID 9 (A): H 8.819 8.819 8.368 0.451
RESID 10 (F): N 120.450 120.450 127.394 -6.944
RESID 10 (F): HA 4.194 4.194 4.798 -0.604
RESID 10 (F): C 174.606 174.606 174.328 0.278
RESID 10 (F): CA 58.526 58.526 57.856 0.670
RESID 10 (F): CB 40.861 40.861 42.335 -1.474
RESID 10 (F): H 8.202 8.202 8.805 -0.603
RESID 11 (Q): N 126.391 126.391 123.824 2.567
RESID 11 (Q): HA 3.461 3.461 3.554 -0.093
RESID 11 (Q): C 175.859 175.859 175.330 0.529
RESID 11 (Q): CA 57.252 57.252 57.449 -0.197
RESID 11 (Q): CB 25.962 25.962 27.334 -1.372
RESID 11 (Q): H 8.872 8.872 8.427 0.445
RESID 12 (S): N 113.087 113.087 117.390 -4.303
RESID 12 (S): HA 4.252 4.252 4.320 -0.068
RESID 12 (S): C 173.339 173.339 173.606 -0.267
RESID 12 (S): CA 59.795 59.795 58.811 0.984
RESID 12 (S): CB 62.943 62.943 63.344 -0.401
RESID 12 (S): H 8.189 8.189 8.387 -0.198
RESID 13 (N): N 118.336 118.336 118.662 -0.326
RESID 13 (N): HA 5.256 5.256 4.973 0.283
RESID 13 (N): C 174.330 174.330 173.687 0.643
RESID 13 (N): CA 52.342 52.342 51.735 0.607
RESID 13 (N): CB 43.458 43.458 40.921 2.537
RESID 13 (N): H 8.242 8.242 7.603 0.639
RESID 14 (C): N 118.315 118.315 116.866 1.449
RESID 14 (C): HA 5.861 5.861 5.267 0.594
RESID 14 (C): C 174.314 174.314 173.072 1.242
RESID 14 (C): CA 53.685 53.685 58.193 -4.508
RESID 14 (C): CB 44.019 44.019 30.184 13.835
RESID 14 (C): H 8.592 8.592 8.760 -0.168
RESID 15 (Y): N 121.588 121.588 120.341 1.247
RESID 15 (Y): HA 5.777 5.777 5.827 -0.050
RESID 15 (Y): C 176.333 176.333 174.753 1.580
RESID 15 (Y): CA 57.616 57.616 55.453 2.163
RESID 15 (Y): CB 44.583 44.583 41.252 3.331
RESID 15 (Y): H 9.947 9.947 9.518 0.429
RESID 16 (F): N 121.989 121.989 123.784 -1.795
RESID 16 (F): HA 4.911 4.911 4.821 0.090
RESID 16 (F): C 172.937 172.937 172.893 0.044
RESID 16 (F): CA 53.398 53.398 53.791 -0.394
RESID 16 (F): CB 40.070 40.070 41.706 -1.636
RESID 16 (F): H 8.717 8.717 9.146 -0.429
RESID 17 (P): HA 5.116 5.116 4.911 0.205
RESID 17 (P): C 175.445 175.445 175.134 0.311
RESID 17 (P): CA 61.488 61.488 61.653 -0.165
RESID 17 (P): CB 31.991 31.991 32.417 -0.426
RESID 18 (L): N 126.062 126.062 125.001 1.061
RESID 18 (L): HA 4.681 4.681 4.417 0.264
RESID 18 (L): C 177.391 177.391 177.283 0.108
RESID 18 (L): CA 55.360 55.360 53.747 1.613
RESID 18 (L): CB 45.482 45.482 43.917 1.565
RESID 18 (L): H 9.054 9.054 8.976 0.078
RESID 19 (T): N 109.256 109.256 114.190 -4.934
RESID 19 (T): HA 4.612 4.612 4.256 0.356
RESID 19 (T): C 175.613 175.613 174.089 1.524
RESID 19 (T): CA 62.236 62.236 60.694 1.542
RESID 19 (T): CB 69.530 69.530 67.667 1.863
RESID 19 (T): H 8.303 8.303 8.462 -0.159
RESID 20 (D): N 121.645 121.645 123.353 -1.708
RESID 20 (D): HA 4.457 4.457 4.334 0.123
RESID 20 (D): C 174.684 174.684 175.393 -0.709
RESID 20 (D): CA 53.118 53.118 55.450 -2.332
RESID 20 (D): CB 40.069 40.069 40.539 -0.470
RESID 20 (D): H 8.834 8.834 7.698 1.136
RESID 21 (N): N 118.648 118.648 115.925 2.723
RESID 21 (N): HA 4.646 4.646 4.299 0.347
RESID 21 (N): C 176.542 176.542 173.665 2.877
RESID 21 (N): CA 53.452 53.452 54.396 -0.944
RESID 21 (N): CB 39.453 39.453 38.355 1.099
RESID 21 (N): H 8.113 8.113 8.674 -0.561
RESID 22 (K): N 122.470 122.470 117.059 5.411
RESID 22 (K): HA 4.856 4.856 4.916 -0.060
RESID 22 (K): C 176.711 176.711 175.953 0.758
RESID 22 (K): CA 55.665 55.665 54.734 0.931
RESID 22 (K): CB 39.539 39.539 36.136 3.403
RESID 22 (K): H 8.794 8.794 7.646 1.148
RESID 23 (T): N 109.009 109.009 114.792 -5.783
RESID 23 (T): HA 5.647 5.647 5.156 0.491
RESID 23 (T): C 178.411 178.411 175.760 2.651
RESID 23 (T): CA 61.773 61.773 60.400 1.373
RESID 23 (T): CB 71.820 71.820 70.478 1.341
RESID 23 (T): H 8.250 8.250 9.389 -1.139
RESID 24 (W): N 126.345 126.345 124.286 2.059
RESID 24 (W): HA 3.030 3.030 3.526 -0.496
RESID 24 (W): C 178.204 178.204 176.509 1.695
RESID 24 (W): CA 64.581 64.581 61.719 2.862
RESID 24 (W): CB 30.654 30.654 29.086 1.568
RESID 24 (W): H 8.279 8.279 8.674 -0.395
RESID 25 (A): N 119.965 119.965 121.189 -1.224
RESID 25 (A): HA 3.948 3.948 3.869 0.079
RESID 25 (A): C 182.089 182.089 179.458 2.631
RESID 25 (A): CA 55.890 55.890 55.229 0.661
RESID 25 (A): CB 18.255 18.255 18.033 0.222
RESID 25 (A): H 9.634 9.634 8.314 1.320
RESID 26 (E): N 116.492 116.492 118.611 -2.119
RESID 26 (E): HA 4.063 4.063 3.856 0.207
RESID 26 (E): C 179.756 179.756 179.145 0.611
RESID 26 (E): CA 58.295 58.295 59.176 -0.881
RESID 26 (E): CB 30.483 30.483 29.409 1.074
RESID 26 (E): H 7.392 7.392 7.739 -0.347
RESID 27 (S): N 121.197 121.197 116.122 5.075
RESID 27 (S): HA 3.855 3.855 3.972 -0.117
RESID 27 (S): C 174.299 174.299 176.007 -1.708
RESID 27 (S): CA 63.344 63.344 62.798 0.546
RESID 27 (S): CB 62.329 62.329 62.652 -0.323
RESID 27 (S): H 8.596 8.596 8.320 0.276
RESID 28 (E): N 124.173 124.173 121.321 2.852
RESID 28 (E): HA 4.268 4.268 3.781 0.487
RESID 28 (E): C 178.856 178.856 178.593 0.263
RESID 28 (E): CA 58.199 58.199 58.543 -0.344
RESID 28 (E): CB 26.900 26.900 29.046 -2.146
RESID 28 (E): H 8.133 8.133 7.997 0.136
RESID 29 (R): N 120.498 120.498 117.074 3.424
RESID 29 (R): HA 4.043 4.043 4.171 -0.128
RESID 29 (R): C 179.339 179.339 178.143 1.196
RESID 29 (R): CA 59.691 59.691 58.777 0.914
RESID 29 (R): CB 30.235 30.235 30.465 -0.230
RESID 29 (R): H 7.962 7.962 7.526 0.436
RESID 30 (N): N 119.000 119.000 117.525 1.475
RESID 30 (N): HA 4.447 4.447 4.719 -0.272
RESID 30 (N): C 178.153 178.153 175.794 2.359
RESID 30 (N): CA 57.650 57.650 54.831 2.819
RESID 30 (N): CB 40.436 40.436 40.167 0.269
RESID 30 (N): H 7.960 7.960 7.916 0.044
RESID 31 (C): N 116.301 116.301 118.850 -2.549
RESID 31 (C): HA 4.481 4.481 4.713 -0.232
RESID 31 (C): C 178.072 178.072 173.782 4.290
RESID 31 (C): CA 56.410 56.410 59.931 -3.521
RESID 31 (C): CB 34.709 34.709 27.352 7.357
RESID 31 (C): H 8.477 8.477 8.318 0.159
RESID 32 (S): N 119.834 119.834 118.761 1.073
RESID 32 (S): HA 4.700 4.700 4.643 0.057
RESID 32 (S): C 179.062 179.062 176.241 2.821
RESID 32 (S): CA 61.663 61.663 59.327 2.336
RESID 32 (S): CB 62.655 62.655 63.023 -0.368
RESID 32 (S): H 9.206 9.206 8.756 0.450
RESID 33 (G): N 111.632 111.632 111.455 0.177
RESID 33 (G): C 174.861 174.861 175.412 -0.551
RESID 33 (G): CA 46.667 46.667 47.115 -0.448
RESID 33 (G): H 8.053 8.053 8.833 -0.780
RESID 34 (M): N 116.998 116.998 119.263 -2.265
RESID 34 (M): HA 4.596 4.596 4.444 0.152
RESID 34 (M): C 175.356 175.356 176.293 -0.937
RESID 34 (M): CA 54.887 54.887 55.170 -0.283
RESID 34 (M): CB 33.959 33.959 32.485 1.474
RESID 34 (M): H 7.441 7.441 7.815 -0.374
RESID 35 (G): N 106.474 106.474 105.991 0.483
RESID 35 (G): C 173.112 173.112 173.142 -0.030
RESID 35 (G): CA 45.401 45.401 45.238 0.163
RESID 35 (G): H 7.807 7.807 7.723 0.084
RESID 36 (A): N 121.833 121.833 122.563 -0.730
RESID 36 (A): HA 4.702 4.702 4.495 0.207
RESID 36 (A): C 174.285 174.285 175.637 -1.352
RESID 36 (A): CA 49.721 49.721 50.542 -0.821
RESID 36 (A): CB 24.662 24.662 21.344 3.318
RESID 36 (A): H 7.693 7.693 7.439 0.254
RESID 37 (H): N 111.683 111.683 116.535 -4.852
RESID 37 (H): HA 5.131 5.131 5.027 0.104
RESID 37 (H): C 175.351 175.351 174.978 0.373
RESID 37 (H): CA 54.573 54.573 54.399 0.174
RESID 37 (H): CB 34.971 34.971 33.673 1.298
RESID 37 (H): H 8.078 8.078 8.905 -0.827
RESID 38 (L): N 123.260 123.260 121.305 1.955
RESID 38 (L): HA 4.773 4.773 4.333 0.440
RESID 38 (L): C 179.180 179.180 178.228 0.952
RESID 38 (L): CA 56.366 56.366 55.788 0.578
RESID 38 (L): CB 43.656 43.656 42.431 1.225
RESID 38 (L): H 9.964 9.964 8.820 1.144
RESID 39 (M): N 119.511 119.511 122.556 -3.045
RESID 39 (M): HA 3.855 3.855 4.338 -0.483
RESID 39 (M): C 174.874 174.874 174.938 -0.064
RESID 39 (M): CA 58.789 58.789 55.485 3.304
RESID 39 (M): CB 34.405 34.405 32.344 2.061
RESID 39 (M): H 8.409 8.409 8.447 -0.038
RESID 40 (T): N 123.771 123.771 119.548 4.223
RESID 40 (T): HA 4.013 4.013 3.977 0.036
RESID 40 (T): C 172.936 172.936 173.856 -0.920
RESID 40 (T): CA 59.869 59.869 59.231 0.638
RESID 40 (T): CB 70.587 70.587 67.473 3.114
RESID 40 (T): H 6.822 6.822 8.328 -1.506
RESID 41 (I): HA 4.249 4.249 4.271 -0.022
RESID 41 (I): C 174.349 174.349 175.849 -1.500
RESID 41 (I): CA 59.757 59.757 62.484 -2.727
RESID 41 (I): CB 38.571 38.571 37.302 1.269
RESID 42 (S): N 122.113 122.113 122.452 -0.339
RESID 42 (S): HA 4.647 4.647 4.688 -0.041
RESID 42 (S): C 174.502 174.502 174.236 0.266
RESID 42 (S): CA 59.768 59.768 59.343 0.426
RESID 42 (S): CB 64.720 64.720 65.047 -0.327
RESID 42 (S): H 9.230 9.230 9.800 -0.570
RESID 43 (T): N 108.516 108.516 113.565 -5.049
RESID 43 (T): HA 4.807 4.807 4.823 -0.016
RESID 43 (T): C 173.812 173.812 174.786 -0.974
RESID 43 (T): CA 59.249 59.249 60.407 -1.159
RESID 43 (T): CB 73.128 73.128 72.311 0.817
RESID 43 (T): H 7.559 7.559 8.246 -0.687
RESID 44 (E): N 123.057 123.057 124.001 -0.944
RESID 44 (E): HA 3.449 3.449 4.059 -0.610
RESID 44 (E): C 178.262 178.262 178.706 -0.444
RESID 44 (E): CA 59.329 59.329 60.753 -1.424
RESID 44 (E): CB 29.442 29.442 29.420 0.022
RESID 44 (E): H 9.377 9.377 9.108 0.269
RESID 45 (A): N 119.910 119.910 121.418 -1.508
RESID 45 (A): HA 4.050 4.050 4.345 -0.295
RESID 45 (A): C 180.096 180.096 179.579 0.517
RESID 45 (A): CA 55.180 55.180 55.178 0.002
RESID 45 (A): CB 18.267 18.267 18.146 0.121
RESID 45 (A): H 8.328 8.328 8.546 -0.218
RESID 46 (E): N 118.861 118.861 119.353 -0.492
RESID 46 (E): HA 3.612 3.612 4.052 -0.440
RESID 46 (E): C 177.452 177.452 178.367 -0.915
RESID 46 (E): CA 59.284 59.284 59.708 -0.424
RESID 46 (E): CB 30.513 30.513 29.451 1.062
RESID 46 (E): H 7.852 7.852 7.871 -0.019
RESID 47 (Q): N 119.473 119.473 118.894 0.579
RESID 47 (Q): HA 3.687 3.687 3.840 -0.153
RESID 47 (Q): C 176.429 176.429 178.347 -1.918
RESID 47 (Q): CA 59.908 59.908 58.925 0.983
RESID 47 (Q): CB 29.976 29.976 28.436 1.540
RESID 47 (Q): H 7.054 7.054 7.740 -0.686
RESID 48 (N): N 115.182 115.182 116.834 -1.652
RESID 48 (N): HA 4.213 4.213 4.253 -0.040
RESID 48 (N): C 176.986 176.986 177.088 -0.102
RESID 48 (N): CA 55.029 55.029 56.340 -1.310
RESID 48 (N): CB 37.558 37.558 38.586 -1.028
RESID 48 (N): H 8.416 8.416 8.417 -0.001
RESID 49 (F): N 118.413 118.413 115.842 2.571
RESID 49 (F): HA 3.979 3.979 4.240 -0.261
RESID 49 (F): C 177.254 177.254 177.824 -0.570
RESID 49 (F): CA 60.162 60.162 60.400 -0.238
RESID 49 (F): CB 38.083 38.083 39.235 -1.152
RESID 49 (F): H 7.473 7.473 7.911 -0.438
RESID 50 (I): N 117.601 117.601 122.440 -4.839
RESID 50 (I): HA 3.541 3.541 3.906 -0.365
RESID 50 (I): C 176.891 176.891 176.733 0.158
RESID 50 (I): CA 59.652 59.652 62.477 -2.825
RESID 50 (I): CB 39.209 39.209 37.961 1.248
RESID 50 (I): H 7.020 7.020 7.778 -0.758
RESID 51 (I): N 114.824 114.824 115.386 -0.562
RESID 51 (I): HA 2.893 2.893 3.102 -0.209
RESID 51 (I): C 177.092 177.092 176.645 0.447
RESID 51 (I): CA 64.204 64.204 63.103 1.101
RESID 51 (I): CB 36.920 36.920 36.151 0.769
RESID 51 (I): H 7.216 7.216 7.739 -0.523
RESID 52 (Q): N 116.767 116.767 118.405 -1.638
RESID 52 (Q): HA 3.770 3.770 4.041 -0.271
RESID 52 (Q): C 176.442 176.442 176.852 -0.410
RESID 52 (Q): CA 57.270 57.270 57.511 -0.241
RESID 52 (Q): CB 29.020 29.020 28.988 0.032
RESID 52 (Q): H 6.416 6.416 7.231 -0.815
RESID 53 (F): N 115.400 115.400 116.613 -1.213
RESID 53 (F): HA 4.577 4.577 4.365 0.212
RESID 53 (F): C 174.993 174.993 175.976 -0.983
RESID 53 (F): CA 56.895 56.895 59.236 -2.341
RESID 53 (F): CB 39.533 39.533 39.904 -0.370
RESID 53 (F): H 7.216 7.216 7.351 -0.135
RESID 54 (L): N 118.096 118.096 119.387 -1.291
RESID 54 (L): HA 4.091 4.091 3.998 0.093
RESID 54 (L): C 175.467 175.467 177.226 -1.759
RESID 54 (L): CA 53.571 53.571 54.782 -1.211
RESID 54 (L): CB 41.707 41.707 41.583 0.124
RESID 54 (L): H 6.668 6.668 7.305 -0.637
RESID 55 (D): N 123.723 123.723 121.914 1.809
RESID 55 (D): HA 4.815 4.815 4.513 0.302
RESID 55 (D): C 177.896 177.896 176.785 1.111
RESID 55 (D): CA 53.098 53.098 56.368 -3.270
RESID 55 (D): CB 42.662 42.662 41.277 1.385
RESID 55 (D): H 8.687 8.687 8.855 -0.168
RESID 56 (R): N 124.370 124.370 113.111 11.259
RESID 56 (R): HA 4.310 4.310 3.930 0.380
RESID 56 (R): C 178.201 178.201 175.495 2.706
RESID 56 (R): CA 58.958 58.958 57.561 1.397
RESID 56 (R): CB 30.578 30.578 27.535 3.043
RESID 56 (R): H 8.758 8.758 8.943 -0.185
RESID 57 (R): N 120.411 120.411 117.248 3.163
RESID 57 (R): HA 4.294 4.294 4.373 -0.079
RESID 57 (R): C 177.064 177.064 175.055 2.009
RESID 57 (R): CA 57.532 57.532 56.629 0.903
RESID 57 (R): CB 30.692 30.692 31.723 -1.030
RESID 57 (R): H 9.150 9.150 8.416 0.734
RESID 58 (L): N 119.445 119.445 119.239 0.206
RESID 58 (L): HA 4.704 4.704 4.655 0.049
RESID 58 (L): C 176.450 176.450 175.684 0.766
RESID 58 (L): CA 54.279 54.279 52.670 1.609
RESID 58 (L): CB 43.258 43.258 45.086 -1.828
RESID 58 (L): H 8.328 8.328 7.891 0.437
RESID 59 (S): N 116.536 116.536 114.779 1.757
RESID 59 (S): HA 5.505 5.505 5.061 0.444
RESID 59 (S): C 173.263 173.263 173.474 -0.211
RESID 59 (S): CA 57.199 57.199 56.883 0.316
RESID 59 (S): CB 65.064 65.064 64.251 0.813
RESID 59 (S): H 8.470 8.470 8.422 0.048
RESID 60 (Y): N 120.274 120.274 124.292 -4.018
RESID 60 (Y): HA 4.277 4.277 4.784 -0.507
RESID 60 (Y): C 175.560 175.560 175.800 -0.240
RESID 60 (Y): CA 56.472 56.472 56.910 -0.438
RESID 60 (Y): CB 41.507 41.507 39.260 2.247
RESID 60 (Y): H 8.897 8.897 9.277 -0.380
RESID 61 (F): N 123.635 123.635 122.864 0.771
RESID 61 (F): HA 5.288 5.288 4.573 0.715
RESID 61 (F): C 175.433 175.433 175.672 -0.239
RESID 61 (F): CA 61.075 61.075 61.191 -0.116
RESID 61 (F): CB 40.869 40.869 38.859 2.010
RESID 61 (F): H 9.521 9.521 9.090 0.431
RESID 62 (L): N 114.382 114.382 121.160 -6.778
RESID 62 (L): HA 5.073 5.073 4.804 0.269
RESID 62 (L): C 179.521 179.521 177.928 1.593
RESID 62 (L): CA 51.783 51.783 53.447 -1.664
RESID 62 (L): CB 46.276 46.276 43.897 2.379
RESID 62 (L): H 8.394 8.394 8.204 0.190
RESID 63 (G): N 106.675 106.675 107.163 -0.488
RESID 63 (G): C 172.404 172.404 173.827 -1.423
RESID 63 (G): CA 48.393 48.393 45.324 3.069
RESID 63 (G): H 9.253 9.253 8.792 0.461
RESID 64 (L): N 124.754 124.754 122.881 1.873
RESID 64 (L): HA 4.584 4.584 4.551 0.033
RESID 64 (L): CA 54.302 54.302 54.763 -0.461
RESID 64 (L): CB 43.272 43.272 42.332 0.940
RESID 64 (L): H 6.840 6.840 7.776 -0.936
RESID 65 (R): N 124.476 124.476 127.157 -2.681
RESID 65 (R): HA 5.160 5.160 4.328 0.832
RESID 65 (R): C 174.245 174.245 174.154 0.091
RESID 65 (R): CA 54.904 54.904 54.756 0.148
RESID 65 (R): CB 34.531 34.531 32.957 1.574
RESID 65 (R): H 8.218 8.218 8.854 -0.636
RESID 66 (D): N 126.754 126.754 125.059 1.695
RESID 66 (D): HA 4.429 4.429 4.655 -0.226
RESID 66 (D): C 176.516 176.516 173.927 2.589
RESID 66 (D): CA 51.854 51.854 52.772 -0.918
RESID 66 (D): CB 39.768 39.768 43.968 -4.200
RESID 66 (D): H 8.756 8.756 8.282 0.474
RESID 67 (E): N 123.390 123.390 123.057 0.333
RESID 67 (E): HA 3.776 3.776 4.512 -0.736
RESID 67 (E): C 175.648 175.648 175.224 0.424
RESID 67 (E): CA 58.848 58.848 55.679 3.169
RESID 67 (E): CB 30.316 30.316 32.240 -1.924
RESID 67 (E): H 8.488 8.488 8.424 0.064
RESID 68 (N): N 114.882 114.882 119.600 -4.718
RESID 68 (N): HA 4.664 4.664 4.305 0.359
RESID 68 (N): C 174.482 174.482 174.254 0.228
RESID 68 (N): CA 52.914 52.914 54.338 -1.424
RESID 68 (N): CB 39.412 39.412 37.291 2.121
RESID 68 (N): H 8.336 8.336 8.971 -0.635
RESID 69 (A): N 118.915 118.915 117.031 1.884
RESID 69 (A): HA 3.874 3.874 3.788 0.086
RESID 69 (A): C 177.082 177.082 175.929 1.153
RESID 69 (A): CA 53.632 53.632 53.254 0.378
RESID 69 (A): CB 17.171 17.171 17.891 -0.720
RESID 69 (A): H 7.444 7.444 7.847 -0.403
RESID 70 (K): N 117.439 117.439 122.548 -5.109
RESID 70 (K): HA 4.318 4.318 4.454 -0.136
RESID 70 (K): C 177.726 177.726 176.651 1.075
RESID 70 (K): CA 55.423 55.423 55.169 0.254
RESID 70 (K): CB 32.736 32.736 34.179 -1.443
RESID 70 (K): H 7.925 7.925 8.995 -1.070
RESID 71 (G): C 175.127 175.127 174.229 0.898
RESID 71 (G): CA 45.674 45.674 45.356 0.318
RESID 72 (Q): N 124.084 124.084 119.726 4.358
RESID 72 (Q): HA 4.391 4.391 4.377 0.014
RESID 72 (Q): C 174.283 174.283 174.613 -0.330
RESID 72 (Q): CA 53.157 53.157 54.195 -1.038
RESID 72 (Q): CB 27.633 27.633 30.108 -2.475
RESID 72 (Q): H 7.749 7.749 7.835 -0.086
RESID 73 (W): N 121.803 121.803 123.137 -1.334
RESID 73 (W): HA 3.905 3.905 4.319 -0.414
RESID 73 (W): C 175.776 175.776 176.104 -0.328
RESID 73 (W): CA 56.821 56.821 57.826 -1.005
RESID 73 (W): CB 28.876 28.876 29.128 -0.252
RESID 73 (W): H 6.599 6.599 8.521 -1.922
RESID 74 (R): N 119.549 119.549 120.019 -0.470
RESID 74 (R): HA 4.706 4.706 5.012 -0.306
RESID 74 (R): C 176.980 176.980 174.902 2.078
RESID 74 (R): CA 54.333 54.333 54.528 -0.195
RESID 74 (R): CB 34.623 34.623 34.606 0.017
RESID 74 (R): H 8.443 8.443 8.028 0.415
RESID 75 (W): N 125.690 125.690 119.611 6.079
RESID 75 (W): HA 5.427 5.427 5.607 -0.180
RESID 75 (W): C 180.474 180.474 179.073 1.401
RESID 75 (W): CA 55.766 55.766 56.099 -0.333
RESID 75 (W): CB 31.030 31.030 30.661 0.369
RESID 75 (W): H 9.052 9.052 8.751 0.301
RESID 76 (V): HA 4.278 4.278 4.238 0.040
RESID 76 (V): C 175.431 175.431 174.749 0.682
RESID 76 (V): CA 64.564 64.564 62.651 1.913
RESID 76 (V): CB 32.369 32.369 30.127 2.242
RESID 77 (D): N 119.941 119.941 120.662 -0.721
RESID 77 (D): HA 3.978 3.978 4.694 -0.716
RESID 77 (D): C 176.293 176.293 175.126 1.167
RESID 77 (D): CA 52.759 52.759 53.813 -1.054
RESID 77 (D): CB 40.410 40.410 42.283 -1.873
RESID 77 (D): H 8.004 8.004 7.875 0.129
RESID 78 (Q): N 109.962 109.962 119.135 -9.173
RESID 78 (Q): HA 4.125 4.125 4.385 -0.260
RESID 78 (Q): C 176.387 176.387 175.737 0.650
RESID 78 (Q): CA 57.792 57.792 57.131 0.661
RESID 78 (Q): CB 26.101 26.101 28.872 -2.771
RESID 78 (Q): H 8.124 8.124 8.560 -0.436
RESID 79 (T): N 121.656 121.656 118.509 3.147
RESID 79 (T): HA 4.250 4.250 4.676 -0.426
RESID 79 (T): C 172.901 172.901 172.705 0.196
RESID 79 (T): CA 63.165 63.165 60.707 2.458
RESID 79 (T): CB 69.427 69.427 68.904 0.523
RESID 79 (T): H 8.172 8.172 7.879 0.293
RESID 80 (P): HA 4.522 4.522 4.677 -0.155
RESID 80 (P): C 176.940 176.940 176.061 0.879
RESID 80 (P): CA 63.688 63.688 62.690 0.998
RESID 80 (P): CB 32.187 32.187 32.527 -0.340
RESID 81 (F): N 125.403 125.403 122.764 2.639
RESID 81 (F): HA 4.909 4.909 4.325 0.584
RESID 81 (F): C 174.853 174.853 174.704 0.149
RESID 81 (F): CA 58.353 58.353 58.674 -0.321
RESID 81 (F): CB 40.019 40.019 39.778 0.241
RESID 81 (F): H 9.015 9.015 8.222 0.793
RESID 82 (N): N 129.264 129.264 126.557 2.707
RESID 82 (N): HA 5.055 5.055 4.955 0.100
RESID 82 (N): C 173.643 173.643 173.613 0.030
RESID 82 (N): CA 48.803 48.803 50.563 -1.760
RESID 82 (N): CB 39.495 39.495 39.333 0.162
RESID 82 (N): H 8.985 8.985 8.316 0.669
RESID 83 (P): HA 4.003 4.003 4.169 -0.166
RESID 83 (P): C 177.123 177.123 176.844 0.279
RESID 83 (P): CA 63.785 63.785 64.389 -0.604
RESID 83 (P): CB 32.514 32.514 32.019 0.495
RESID 84 (R): N 114.801 114.801 115.987 -1.186
RESID 84 (R): HA 4.323 4.323 4.291 0.032
RESID 84 (R): C 176.890 176.890 175.795 1.095
RESID 84 (R): CA 56.003 56.003 55.481 0.521
RESID 84 (R): CB 30.158 30.158 30.115 0.043
RESID 84 (R): H 7.697 7.697 7.854 -0.157
RESID 85 (R): N 123.958 123.958 120.680 3.278
RESID 85 (R): HA 4.305 4.305 4.256 0.049
RESID 85 (R): C 173.017 173.017 173.656 -0.639
RESID 85 (R): CA 53.809 53.809 54.654 -0.845
RESID 85 (R): CB 30.040 30.040 30.688 -0.648
RESID 85 (R): H 7.596 7.596 7.468 0.128
RESID 86 (V): N 110.039 110.039 119.027 -8.988
RESID 86 (V): HA 3.799 3.799 3.124 0.675
RESID 86 (V): CA 58.266 58.266 59.732 -1.466
RESID 86 (V): CB 34.226 34.226 34.282 -0.056
RESID 86 (V): H 6.570 6.570 7.353 -0.783
RESID 87 (F): HA 4.322 4.322 4.600 -0.278
RESID 87 (F): C 173.471 173.471 174.320 -0.849
RESID 87 (F): CA 55.377 55.377 55.911 -0.534
RESID 87 (F): CB 37.384 37.384 38.433 -1.049
RESID 88 (W): N 118.538 118.538 122.518 -3.980
RESID 88 (W): HA 4.802 4.802 4.612 0.190
RESID 88 (W): C 179.297 179.297 176.750 2.547
RESID 88 (W): CA 57.237 57.237 58.344 -1.107
RESID 88 (W): CB 31.550 31.550 30.488 1.062
RESID 88 (W): H 6.633 6.633 8.113 -1.480
RESID 89 (H): N 122.693 122.693 117.748 4.945
RESID 89 (H): HA 4.371 4.371 4.821 -0.450
RESID 89 (H): C 175.621 175.621 175.657 -0.036
RESID 89 (H): CA 58.121 58.121 55.512 2.609
RESID 89 (H): CB 32.712 32.712 32.324 0.389
RESID 89 (H): H 9.473 9.473 9.667 -0.194
RESID 90 (K): N 120.826 120.826 118.310 2.516
RESID 90 (K): HA 4.111 4.111 4.580 -0.469
RESID 90 (K): C 177.228 177.228 175.588 1.640
RESID 90 (K): CA 58.242 58.242 55.796 2.446
RESID 90 (K): CB 32.482 32.482 33.599 -1.117
RESID 90 (K): H 8.741 8.741 8.702 0.039
RESID 91 (N): N 117.166 117.166 117.754 -0.588
RESID 91 (N): HA 4.316 4.316 4.708 -0.392
RESID 91 (N): C 173.391 173.391 173.242 0.149
RESID 91 (N): CA 55.335 55.335 53.816 1.519
RESID 91 (N): CB 37.385 37.385 39.475 -2.090
RESID 91 (N): H 8.906 8.906 8.278 0.628
RESID 92 (E): N 116.991 116.991 122.096 -5.105
RESID 92 (E): HA 4.287 4.287 4.835 -0.548
RESID 92 (E): C 173.188 173.188 174.456 -1.268
RESID 92 (E): CA 53.271 53.271 53.849 -0.578
RESID 92 (E): CB 30.454 30.454 30.483 -0.029
RESID 92 (E): H 7.738 7.738 8.274 -0.536
RESID 95 (N): HA 4.644 4.644 4.478 0.166
RESID 95 (N): C 175.699 175.699 175.589 0.110
RESID 95 (N): CA 53.459 53.459 54.725 -1.266
RESID 95 (N): CB 38.725 38.725 38.802 -0.077
RESID 96 (S): N 116.489 116.489 115.734 0.755
RESID 96 (S): HA 4.405 4.405 4.479 -0.074
RESID 96 (S): C 174.831 174.831 173.578 1.253
RESID 96 (S): CA 58.753 58.753 59.106 -0.353
RESID 96 (S): CB 64.216 64.216 63.311 0.905
RESID 96 (S): H 8.118 8.118 8.225 -0.107
RESID 97 (Q): N 121.023 121.023 126.167 -5.144
RESID 97 (Q): HA 4.252 4.252 4.539 -0.287
RESID 97 (Q): C 176.063 176.063 174.724 1.339
RESID 97 (Q): CA 55.957 55.957 55.132 0.825
RESID 97 (Q): CB 29.528 29.528 30.129 -0.601
RESID 97 (Q): H 8.371 8.371 8.540 -0.169
RESID 98 (G): N 110.498 110.498 111.094 -0.596
RESID 98 (G): C 172.460 172.460 173.822 -1.362
RESID 98 (G): CA 44.936 44.936 45.076 -0.140
RESID 98 (G): H 8.080 8.080 9.362 -1.282
RESID 99 (E): N 119.919 119.919 119.334 0.585
RESID 99 (E): HA 4.271 4.271 3.792 0.479
RESID 99 (E): C 176.605 176.605 174.990 1.615
RESID 99 (E): CA 56.508 56.508 56.843 -0.335
RESID 99 (E): CB 29.469 29.469 28.175 1.294
RESID 99 (E): H 8.004 8.004 8.705 -0.701
RESID 100 (N): HA 5.280 5.280 4.831 0.449
RESID 100 (N): CA 53.381 53.381 54.504 -1.123
RESID 100 (N): CB 41.917 41.917 39.318 2.599
RESID 101 (C): N 121.118 121.118 124.234 -3.116
RESID 101 (C): HA 5.490 5.490 4.801 0.689
RESID 101 (C): CA 59.338 59.338 57.897 1.441
RESID 101 (C): CB 43.778 43.778 29.278 14.500
RESID 101 (C): H 9.707 9.707 9.083 0.624
RESID 102 (V): HA 5.186 5.186 5.195 -0.009
RESID 102 (V): C 175.530 175.530 175.201 0.329
RESID 102 (V): CA 63.033 63.033 61.266 1.767
RESID 102 (V): CB 35.154 35.154 32.346 2.808
RESID 103 (V): N 115.890 115.890 118.678 -2.788
RESID 103 (V): HA 5.348 5.348 4.987 0.361
RESID 103 (V): C 175.136 175.136 174.663 0.473
RESID 103 (V): CA 57.737 57.737 58.829 -1.092
RESID 103 (V): CB 35.134 35.134 34.896 0.238
RESID 103 (V): H 8.698 8.698 8.766 -0.068
RESID 104 (L): N 124.477 124.477 126.792 -2.315
RESID 104 (L): HA 4.976 4.976 5.029 -0.053
RESID 104 (L): C 176.248 176.248 175.448 0.800
RESID 104 (L): CA 54.993 54.993 54.591 0.402
RESID 104 (L): CB 44.842 44.842 41.904 2.938
RESID 104 (L): H 9.453 9.453 9.185 0.268
RESID 105 (V): N 123.109 123.109 128.474 -5.365
RESID 105 (V): HA 5.015 5.015 5.009 0.006
RESID 105 (V): C 173.635 173.635 173.558 0.077
RESID 105 (V): CA 61.233 61.233 59.498 1.735
RESID 105 (V): CB 36.634 36.634 36.494 0.140
RESID 105 (V): H 9.477 9.477 8.941 0.536
RESID 106 (Y): N 136.491 136.491 129.003 7.488
RESID 106 (Y): HA 4.465 4.465 4.093 0.372
RESID 106 (Y): C 175.009 175.009 173.971 1.038
RESID 106 (Y): CA 57.049 57.049 57.886 -0.837
RESID 106 (Y): CB 37.951 37.951 37.480 0.471
RESID 106 (Y): H 9.509 9.509 8.369 1.140
RESID 107 (N): N 124.433 124.433 124.466 -0.033
RESID 107 (N): HA 4.550 4.550 4.698 -0.148
RESID 107 (N): C 173.919 173.919 174.525 -0.606
RESID 107 (N): CA 52.609 52.609 53.340 -0.731
RESID 107 (N): CB 41.010 41.010 41.102 -0.092
RESID 107 (N): H 8.329 8.329 8.163 0.166
RESID 108 (Q): N 119.681 119.681 121.284 -1.603
RESID 108 (Q): HA 3.654 3.654 4.005 -0.351
RESID 108 (Q): C 175.060 175.060 174.442 0.618
RESID 108 (Q): CA 57.606 57.606 57.017 0.589
RESID 108 (Q): CB 26.264 26.264 27.677 -1.413
RESID 108 (Q): H 8.558 8.558 8.695 -0.137
RESID 109 (D): N 109.712 109.712 113.606 -3.894
RESID 109 (D): HA 3.977 3.977 3.681 0.296
RESID 109 (D): C 174.354 174.354 174.591 -0.237
RESID 109 (D): CA 55.199 55.199 55.556 -0.356
RESID 109 (D): CB 40.026 40.026 40.549 -0.523
RESID 109 (D): H 8.199 8.199 8.441 -0.242
RESID 110 (K): N 115.590 115.590 116.029 -0.439
RESID 110 (K): HA 4.552 4.552 4.452 0.100
RESID 110 (K): C 174.674 174.674 175.625 -0.951
RESID 110 (K): CA 55.469 55.469 54.507 0.962
RESID 110 (K): CB 35.589 35.589 34.185 1.404
RESID 110 (K): H 7.081 7.081 7.058 0.024
RESID 111 (W): N 122.248 122.248 122.537 -0.289
RESID 111 (W): HA 5.073 5.073 5.066 0.007
RESID 111 (W): C 175.920 175.920 176.647 -0.727
RESID 111 (W): CA 57.189 57.189 57.859 -0.671
RESID 111 (W): CB 30.869 30.869 30.173 0.696
RESID 111 (W): H 8.650 8.650 8.477 0.173
RESID 112 (A): N 124.184 124.184 124.395 -0.211
RESID 112 (A): HA 4.168 4.168 4.874 -0.706
RESID 112 (A): C 174.995 174.995 175.508 -0.513
RESID 112 (A): CA 52.315 52.315 51.314 1.001
RESID 112 (A): CB 16.882 16.882 22.261 -5.379
RESID 112 (A): H 8.790 8.790 9.020 -0.230
RESID 113 (W): N 118.725 118.725 120.878 -2.153
RESID 113 (W): HA 6.156 6.156 5.356 0.800
RESID 113 (W): C 177.471 177.471 176.543 0.928
RESID 113 (W): CA 54.615 54.615 54.296 0.319
RESID 113 (W): CB 32.374 32.374 28.617 3.757
RESID 113 (W): H 8.969 8.969 8.972 -0.003
RESID 114 (N): N 120.479 120.479 121.306 -0.827
RESID 114 (N): HA 5.490 5.490 5.295 0.195
RESID 114 (N): C 174.708 174.708 174.027 0.681
RESID 114 (N): CA 51.758 51.758 51.991 -0.233
RESID 114 (N): CB 42.018 42.018 42.629 -0.611
RESID 114 (N): H 9.518 9.518 9.029 0.489
RESID 115 (D): N 118.209 118.209 125.710 -7.501
RESID 115 (D): HA 5.871 5.871 4.738 1.133
RESID 115 (D): C 174.291 174.291 175.571 -1.280
RESID 115 (D): CA 52.187 52.187 54.540 -2.353
RESID 115 (D): CB 40.504 40.504 41.437 -0.933
RESID 115 (D): H 8.563 8.563 8.820 -0.257
RESID 116 (V): N 118.669 118.669 117.977 0.692
RESID 116 (V): HA 4.895 4.895 4.637 0.258
RESID 116 (V): C 172.334 172.334 173.457 -1.123
RESID 116 (V): CA 58.281 58.281 57.802 0.479
RESID 116 (V): CB 34.333 34.333 34.079 0.254
RESID 116 (V): H 9.369 9.369 8.224 1.145
RESID 117 (P): HA 4.934 4.934 5.108 -0.174
RESID 117 (P): CA 63.076 63.076 62.399 0.677
RESID 117 (P): CB 32.359 32.359 31.842 0.517
RESID 118 (C): HA 4.450 4.450 4.414 0.036
RESID 118 (C): C 175.583 175.583 175.968 -0.385
RESID 118 (C): CA 58.904 58.904 61.864 -2.960
RESID 118 (C): CB 43.841 43.841 26.407 17.434
RESID 119 (N): N 117.251 117.251 116.406 0.845
RESID 119 (N): HA 4.913 4.913 4.931 -0.018
RESID 119 (N): C 174.849 174.849 174.799 0.050
RESID 119 (N): CA 53.142 53.142 53.022 0.120
RESID 119 (N): CB 37.076 37.076 38.590 -1.514
RESID 119 (N): H 8.411 8.411 8.503 -0.092
RESID 120 (F): N 123.415 123.415 120.904 2.511
RESID 120 (F): HA 4.546 4.546 4.760 -0.214
RESID 120 (F): C 173.156 173.156 174.817 -1.661
RESID 120 (F): CA 58.360 58.360 56.705 1.655
RESID 120 (F): CB 40.449 40.449 40.222 0.227
RESID 120 (F): H 8.097 8.097 7.923 0.174
RESID 121 (E): N 119.143 119.143 124.745 -5.602
RESID 121 (E): HA 4.553 4.553 4.252 0.301
RESID 121 (E): C 174.732 174.732 175.294 -0.562
RESID 121 (E): CA 54.588 54.588 57.247 -2.659
RESID 121 (E): CB 30.420 30.420 29.663 0.757
RESID 121 (E): H 7.012 7.012 8.575 -1.563
RESID 122 (A): N 125.793 125.793 126.906 -1.113
RESID 122 (A): HA 4.471 4.471 4.606 -0.135
RESID 122 (A): C 177.616 177.616 175.360 2.256
RESID 122 (A): CA 51.243 51.243 50.954 0.289
RESID 122 (A): CB 20.602 20.602 21.206 -0.604
RESID 122 (A): H 8.441 8.441 8.787 -0.346
RESID 123 (S): N 115.420 115.420 114.655 0.765
RESID 123 (S): HA 4.522 4.522 5.305 -0.783
RESID 123 (S): C 172.514 172.514 173.551 -1.037
RESID 123 (S): CA 60.661 60.661 56.293 4.368
RESID 123 (S): CB 62.943 62.943 64.268 -1.325
RESID 123 (S): H 7.716 7.716 8.086 -0.370
RESID 124 (R): N 112.529 112.529 117.244 -4.715
RESID 124 (R): HA 5.490 5.490 4.879 0.611
RESID 124 (R): C 173.779 173.779 173.980 -0.201
RESID 124 (R): CA 55.939 55.939 56.124 -0.185
RESID 124 (R): CB 31.925 31.925 33.486 -1.560
RESID 124 (R): H 8.840 8.840 8.232 0.608
RESID 125 (I): N 116.525 116.525 118.942 -2.417
RESID 125 (I): HA 4.718 4.718 4.751 -0.033
RESID 125 (I): C 175.656 175.656 174.333 1.323
RESID 125 (I): CA 60.836 60.836 59.288 1.548
RESID 125 (I): CB 41.558 41.558 41.663 -0.106
RESID 125 (I): H 6.989 6.989 8.077 -1.088
RESID 126 (C): N 123.910 123.910 126.591 -2.681
RESID 126 (C): HA 5.570 5.570 5.119 0.452
RESID 126 (C): C 173.662 173.662 173.556 0.106
RESID 126 (C): CA 51.840 51.840 57.215 -5.375
RESID 126 (C): CB 39.141 39.141 28.851 10.290
RESID 126 (C): H 8.288 8.288 9.106 -0.818
RESID 127 (K): N 124.170 124.170 130.332 -6.162
RESID 127 (K): HA 5.619 5.619 4.847 0.772
RESID 127 (K): C 174.637 174.637 174.547 0.090
RESID 127 (K): CA 55.235 55.235 54.753 0.482
RESID 127 (K): CB 38.518 38.518 33.949 4.569
RESID 127 (K): H 9.681 9.681 9.432 0.249
RESID 128 (I): N 129.226 129.226 126.986 2.240
RESID 128 (I): HA 4.900 4.900 4.711 0.189
RESID 128 (I): C 172.463 172.463 172.690 -0.227
RESID 128 (I): CA 58.384 58.384 57.091 1.293
RESID 128 (I): CB 43.888 43.888 42.301 1.587
RESID 128 (I): H 9.205 9.205 8.951 0.254
RESID 129 (P): HA 4.991 4.991 4.473 0.518
RESID 129 (P): C 177.954 177.954 176.722 1.232
RESID 129 (P): CA 62.624 62.624 62.241 0.383
RESID 129 (P): CB 32.501 32.501 32.306 0.195
RESID 130 (G): N 110.745 110.745 108.306 2.439
RESID 130 (G): C 175.022 175.022 175.016 0.006
RESID 130 (G): CA 46.256 46.256 45.215 1.041
RESID 130 (G): H 8.673 8.673 8.029 0.644
RESID 131 (T): N 112.246 112.246 119.038 -6.792
RESID 131 (T): HA 4.427 4.427 4.191 0.236
RESID 131 (T): C 175.259 175.259 175.337 -0.078
RESID 131 (T): CA 61.500 61.500 61.402 0.098
RESID 131 (T): CB 69.998 69.998 67.371 2.627
RESID 131 (T): H 7.870 7.870 7.718 0.152
RESID 132 (T): N 116.455 116.455 114.207 2.248
RESID 132 (T): HA 4.281 4.281 4.051 0.230
RESID 132 (T): C 174.867 174.867 175.070 -0.203
RESID 132 (T): CA 62.453 62.453 64.704 -2.251
RESID 132 (T): CB 69.868 69.868 68.045 1.823
RESID 132 (T): H 8.120 8.120 7.730 0.390
RESID 133 (L): N 124.001 124.001 118.689 5.312
RESID 133 (L): HA 4.262 4.262 4.154 0.108
RESID 133 (L): C 177.365 177.365 177.575 -0.210
RESID 133 (L): CA 55.747 55.747 56.069 -0.322
RESID 133 (L): CB 42.322 42.322 41.423 0.899
RESID 133 (L): H 8.117 8.117 7.643 0.474
RESID 134 (N): N 119.222 119.222 117.666 1.556
RESID 134 (N): HA 4.621 4.621 4.662 -0.041
RESID 134 (N): C 175.725 175.725 176.167 -0.442
RESID 134 (N): CA 53.625 53.625 55.081 -1.456
RESID 134 (N): CB 38.836 38.836 40.021 -1.185
RESID 134 (N): H 8.325 8.325 7.758 0.567
RESID 135 (A): N 123.649 123.649 122.805 0.844
RESID 135 (A): HA 4.129 4.129 4.515 -0.386
RESID 135 (A): C 179.061 179.061 178.294 0.767
RESID 135 (A): CA 53.932 53.932 52.480 1.452
RESID 135 (A): CB 18.939 18.939 18.493 0.446
RESID 135 (A): H 8.205 8.205 7.447 0.758
RESID 136 (E): N 119.187 119.187 119.975 -0.788
RESID 136 (E): HA 4.205 4.205 3.936 0.269
RESID 136 (E): C 177.504 177.504 178.504 -1.000
RESID 136 (E): CA 57.879 57.879 59.396 -1.517
RESID 136 (E): CB 29.646 29.646 28.589 1.057
RESID 136 (E): H 8.349 8.349 8.601 -0.252
RESID 137 (N): N 118.988 118.988 117.516 1.472
RESID 137 (N): HA 4.637 4.637 4.715 -0.078
RESID 137 (N): C 176.785 176.785 177.471 -0.686
RESID 137 (N): CA 54.474 54.474 55.074 -0.600
RESID 137 (N): CB 38.709 38.709 38.270 0.439
RESID 137 (N): H 8.259 8.259 8.346 -0.087
RESID 138 (L): N 121.438 121.438 121.216 0.222
RESID 138 (L): HA 4.135 4.135 4.095 0.040
RESID 138 (L): C 178.872 178.872 178.613 0.259
RESID 138 (L): CA 56.927 56.927 57.772 -0.845
RESID 138 (L): CB 42.001 42.001 40.666 1.335
RESID 138 (L): H 8.084 8.084 7.810 0.274
RESID 139 (Y): N 120.558 120.558 119.113 1.445
RESID 139 (Y): HA 4.286 4.286 4.313 -0.027
RESID 139 (Y): C 177.587 177.587 178.103 -0.516
RESID 139 (Y): CA 60.145 60.145 61.066 -0.921
RESID 139 (Y): CB 38.366 38.366 39.071 -0.704
RESID 139 (Y): H 8.130 8.130 8.249 -0.119
RESID 140 (F): N 120.508 120.508 120.835 -0.327
RESID 140 (F): HA 4.355 4.355 4.234 0.121
RESID 140 (F): C 177.425 177.425 176.674 0.751
RESID 140 (F): CA 59.630 59.630 60.620 -0.989
RESID 140 (F): CB 39.252 39.252 39.375 -0.123
RESID 140 (F): H 8.275 8.275 7.932 0.343
RESID 141 (Q): N 119.274 119.274 117.236 2.038
RESID 141 (Q): HA 4.113 4.113 4.304 -0.191
RESID 141 (Q): C 176.976 176.976 175.703 1.273
RESID 141 (Q): CA 57.363 57.363 55.886 1.477
RESID 141 (Q): CB 29.028 29.028 29.112 -0.084
RESID 141 (Q): H 8.250 8.250 8.041 0.209
N HA C CA CB H
RESID 3 (C): -3.401 0.591 -0.388 -4.518 10.837 0.242
RESID 5 (I): ----- 0.060 -1.260 -0.416 -0.102 -----
RESID 6 (D): -3.240 -0.127 ----- ----- ----- 0.297
RESID 7 (W): 2.766 0.143 -0.351 0.004 -0.817 0.622
RESID 8 (R): -3.775 0.260 0.533 -0.265 1.242 0.307
RESID 9 (A): -3.555 0.824 0.717 0.152 3.224 0.451
RESID 10 (F): -6.944 -0.604 0.278 0.670 -1.474 -0.603
RESID 11 (Q): 2.567 -0.093 0.529 -0.197 -1.372 0.445
RESID 12 (S): -4.303 -0.068 -0.267 0.984 -0.401 -0.198
RESID 13 (N): -0.326 0.283 0.643 0.607 2.537 0.639
RESID 14 (C): 1.449 0.594 1.242 -4.508 13.835 -0.168
RESID 15 (Y): 1.247 -0.050 1.580 2.163 3.331 0.429
RESID 16 (F): -1.795 0.090 0.044 -0.394 -1.636 -0.429
RESID 17 (P): ----- 0.205 0.311 -0.165 -0.426 -----
RESID 18 (L): 1.061 0.264 0.108 1.613 1.565 0.078
RESID 19 (T): -4.934 0.356 1.524 1.542 1.863 -0.159
RESID 20 (D): -1.708 0.123 -0.709 -2.332 -0.470 1.136
RESID 21 (N): 2.723 0.347 2.877 -0.944 1.099 -0.561
RESID 22 (K): 5.411 -0.060 0.758 0.931 3.403 1.148
RESID 23 (T): -5.783 0.491 2.651 1.373 1.341 -1.139
RESID 24 (W): 2.059 -0.496 1.695 2.862 1.568 -0.395
RESID 25 (A): -1.224 0.079 2.631 0.661 0.222 1.320
RESID 26 (E): -2.119 0.207 0.611 -0.881 1.074 -0.347
RESID 27 (S): 5.075 -0.117 -1.708 0.546 -0.323 0.276
RESID 28 (E): 2.852 0.487 0.263 -0.344 -2.146 0.136
RESID 29 (R): 3.424 -0.128 1.196 0.914 -0.230 0.436
RESID 30 (N): 1.475 -0.272 2.359 2.819 0.269 0.044
RESID 31 (C): -2.549 -0.232 4.290 -3.521 7.357 0.159
RESID 32 (S): 1.073 0.057 2.821 2.336 -0.368 0.450
RESID 33 (G): 0.177 ----- -0.551 -0.448 ----- -0.780
RESID 34 (M): -2.265 0.152 -0.937 -0.283 1.474 -0.374
RESID 35 (G): 0.483 ----- -0.030 0.163 ----- 0.084
RESID 36 (A): -0.730 0.207 -1.352 -0.821 3.318 0.254
RESID 37 (H): -4.852 0.104 0.373 0.174 1.298 -0.827
RESID 38 (L): 1.955 0.440 0.952 0.578 1.225 1.144
RESID 39 (M): -3.045 -0.483 -0.064 3.304 2.061 -0.038
RESID 40 (T): 4.223 0.036 -0.920 0.638 3.114 -1.506
RESID 41 (I): ----- -0.022 -1.500 -2.727 1.269 -----
RESID 42 (S): -0.339 -0.041 0.266 0.426 -0.327 -0.570
RESID 43 (T): -5.049 -0.016 -0.974 -1.159 0.817 -0.687
RESID 44 (E): -0.944 -0.610 -0.444 -1.424 0.022 0.269
RESID 45 (A): -1.508 -0.295 0.517 0.002 0.121 -0.218
RESID 46 (E): -0.492 -0.440 -0.915 -0.424 1.062 -0.019
RESID 47 (Q): 0.579 -0.153 -1.918 0.983 1.540 -0.686
RESID 48 (N): -1.652 -0.040 -0.102 -1.310 -1.028 -0.001
RESID 49 (F): 2.571 -0.261 -0.570 -0.238 -1.152 -0.438
RESID 50 (I): -4.839 -0.365 0.158 -2.825 1.248 -0.758
RESID 51 (I): -0.562 -0.209 0.447 1.101 0.769 -0.523
RESID 52 (Q): -1.638 -0.271 -0.410 -0.241 0.032 -0.815
RESID 53 (F): -1.213 0.212 -0.983 -2.341 -0.370 -0.135
RESID 54 (L): -1.291 0.093 -1.759 -1.211 0.124 -0.637
RESID 55 (D): 1.809 0.302 1.111 -3.270 1.385 -0.168
RESID 56 (R): 11.259 0.380 2.706 1.397 3.043 -0.185
RESID 57 (R): 3.163 -0.079 2.009 0.903 -1.030 0.734
RESID 58 (L): 0.206 0.049 0.766 1.609 -1.828 0.437
RESID 59 (S): 1.757 0.444 -0.211 0.316 0.813 0.048
RESID 60 (Y): -4.018 -0.507 -0.240 -0.438 2.247 -0.380
RESID 61 (F): 0.771 0.715 -0.239 -0.116 2.010 0.431
RESID 62 (L): -6.778 0.269 1.593 -1.664 2.379 0.190
RESID 63 (G): -0.488 ----- -1.423 3.069 ----- 0.461
RESID 64 (L): 1.873 0.033 ----- -0.461 0.940 -0.936
RESID 65 (R): -2.681 0.832 0.091 0.148 1.574 -0.636
RESID 66 (D): 1.695 -0.226 2.589 -0.918 -4.200 0.474
RESID 67 (E): 0.333 -0.736 0.424 3.169 -1.924 0.064
RESID 68 (N): -4.718 0.359 0.228 -1.424 2.121 -0.635
RESID 69 (A): 1.884 0.086 1.153 0.378 -0.720 -0.403
RESID 70 (K): -5.109 -0.136 1.075 0.254 -1.443 -1.070
RESID 71 (G): ----- ----- 0.898 0.318 ----- -----
RESID 72 (Q): 4.358 0.014 -0.330 -1.038 -2.475 -0.086
RESID 73 (W): -1.334 -0.414 -0.328 -1.005 -0.252 -1.922
RESID 74 (R): -0.470 -0.306 2.078 -0.195 0.017 0.415
RESID 75 (W): 6.079 -0.180 1.401 -0.333 0.369 0.301
RESID 76 (V): ----- 0.040 0.682 1.913 2.242 -----
RESID 77 (D): -0.721 -0.716 1.167 -1.054 -1.873 0.129
RESID 78 (Q): -9.173 -0.260 0.650 0.661 -2.771 -0.436
RESID 79 (T): 3.147 -0.426 0.196 2.458 0.523 0.293
RESID 80 (P): ----- -0.155 0.879 0.998 -0.340 -----
RESID 81 (F): 2.639 0.584 0.149 -0.321 0.241 0.793
RESID 82 (N): 2.707 0.100 0.030 -1.760 0.162 0.669
RESID 83 (P): ----- -0.166 0.279 -0.604 0.495 -----
RESID 84 (R): -1.186 0.032 1.095 0.521 0.043 -0.157
RESID 85 (R): 3.278 0.049 -0.639 -0.845 -0.648 0.128
RESID 86 (V): -8.988 0.675 ----- -1.466 -0.056 -0.783
RESID 87 (F): ----- -0.278 -0.849 -0.534 -1.049 -----
RESID 88 (W): -3.980 0.190 2.547 -1.107 1.062 -1.480
RESID 89 (H): 4.945 -0.450 -0.036 2.609 0.389 -0.194
RESID 90 (K): 2.516 -0.469 1.640 2.446 -1.117 0.039
RESID 91 (N): -0.588 -0.392 0.149 1.519 -2.090 0.628
RESID 92 (E): -5.105 -0.548 -1.268 -0.578 -0.029 -0.536
RESID 95 (N): ----- 0.166 0.110 -1.266 -0.077 -----
RESID 96 (S): 0.755 -0.074 1.253 -0.353 0.905 -0.107
RESID 97 (Q): -5.144 -0.287 1.339 0.825 -0.601 -0.169
RESID 98 (G): -0.596 ----- -1.362 -0.140 ----- -1.282
RESID 99 (E): 0.585 0.479 1.615 -0.335 1.294 -0.701
RESID 100 (N): ----- 0.449 ----- -1.123 2.599 -----
RESID 101 (C): -3.116 0.689 ----- 1.441 14.500 0.624
RESID 102 (V): ----- -0.009 0.329 1.767 2.808 -----
RESID 103 (V): -2.788 0.361 0.473 -1.092 0.238 -0.068
RESID 104 (L): -2.315 -0.053 0.800 0.402 2.938 0.268
RESID 105 (V): -5.365 0.006 0.077 1.735 0.140 0.536
RESID 106 (Y): 7.488 0.372 1.038 -0.837 0.471 1.140
RESID 107 (N): -0.033 -0.148 -0.606 -0.731 -0.092 0.166
RESID 108 (Q): -1.603 -0.351 0.618 0.589 -1.413 -0.137
RESID 109 (D): -3.894 0.296 -0.237 -0.356 -0.523 -0.242
RESID 110 (K): -0.439 0.100 -0.951 0.962 1.404 0.024
RESID 111 (W): -0.289 0.007 -0.727 -0.671 0.696 0.173
RESID 112 (A): -0.211 -0.706 -0.513 1.001 -5.379 -0.230
RESID 113 (W): -2.153 0.800 0.928 0.319 3.757 -0.003
RESID 114 (N): -0.827 0.195 0.681 -0.233 -0.611 0.489
RESID 115 (D): -7.501 1.133 -1.280 -2.353 -0.933 -0.257
RESID 116 (V): 0.692 0.258 -1.123 0.479 0.254 1.145
RESID 117 (P): ----- -0.174 ----- 0.677 0.517 -----
RESID 118 (C): ----- 0.036 -0.385 -2.960 17.434 -----
RESID 119 (N): 0.845 -0.018 0.050 0.120 -1.514 -0.092
RESID 120 (F): 2.511 -0.214 -1.661 1.655 0.227 0.174
RESID 121 (E): -5.602 0.301 -0.562 -2.659 0.757 -1.563
RESID 122 (A): -1.113 -0.135 2.256 0.289 -0.604 -0.346
RESID 123 (S): 0.765 -0.783 -1.037 4.368 -1.325 -0.370
RESID 124 (R): -4.715 0.611 -0.201 -0.185 -1.560 0.608
RESID 125 (I): -2.417 -0.033 1.323 1.548 -0.106 -1.088
RESID 126 (C): -2.681 0.452 0.106 -5.375 10.290 -0.818
RESID 127 (K): -6.162 0.772 0.090 0.482 4.569 0.249
RESID 128 (I): 2.240 0.189 -0.227 1.293 1.587 0.254
RESID 129 (P): ----- 0.518 1.232 0.383 0.195 -----
RESID 130 (G): 2.439 ----- 0.006 1.041 ----- 0.644
RESID 131 (T): -6.792 0.236 -0.078 0.098 2.627 0.152
RESID 132 (T): 2.248 0.230 -0.203 -2.251 1.823 0.390
RESID 133 (L): 5.312 0.108 -0.210 -0.322 0.899 0.474
RESID 134 (N): 1.556 -0.041 -0.442 -1.456 -1.185 0.567
RESID 135 (A): 0.844 -0.386 0.767 1.452 0.446 0.758
RESID 136 (E): -0.788 0.269 -1.000 -1.517 1.057 -0.252
RESID 137 (N): 1.472 -0.078 -0.686 -0.600 0.439 -0.087
RESID 138 (L): 0.222 0.040 0.259 -0.845 1.335 0.274
RESID 139 (Y): 1.445 -0.027 -0.516 -0.921 -0.704 -0.119
RESID 140 (F): -0.327 0.121 0.751 -0.989 -0.123 0.343
RESID 141 (Q): 2.038 -0.191 1.273 1.477 -0.084 0.209
DATA CS_STAT_INFO N RMS: 3.466 ppm Count: 122 Average Difference: 0.551 +/- 3.436 ppm
DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 143 Average Difference: -0.042 +/- 0.357 ppm
DATA CS_STAT_INFO C RMS: 1.180 ppm Count: 131 Average Difference: -0.283 +/- 1.150 ppm
DATA CS_STAT_INFO CA RMS: 1.573 ppm Count: 136 Average Difference: 0.056 +/- 1.578 ppm
DATA CS_STAT_INFO CB RMS: 3.180 ppm Count: 130 Average Difference: -0.936 +/- 3.050 ppm
DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 122 Average Difference: 0.038 +/- 0.604 ppm
############################################################################
For conformer 18:
Atom Original Corrected SPARTA Difference
RESID 2 (V): HA 3.787 3.787 4.113 -0.326
RESID 2 (V): C 172.250 172.250 174.590 -2.340
RESID 2 (V): CA 61.294 61.294 62.684 -1.390
RESID 2 (V): CB 33.708 33.708 31.717 1.991
RESID 3 (C): N 121.988 121.988 125.575 -3.587
RESID 3 (C): HA 5.205 5.205 4.921 0.284
RESID 3 (C): C 171.993 171.993 172.610 -0.617
RESID 3 (C): CA 52.044 52.044 56.743 -4.699
RESID 3 (C): CB 39.461 39.461 29.427 10.034
RESID 3 (C): H 8.628 8.628 8.635 -0.007
RESID 5 (I): HA 3.823 3.823 3.812 0.011
RESID 5 (I): C 176.622 176.622 176.769 -0.147
RESID 5 (I): CA 63.300 63.300 62.061 1.239
RESID 5 (I): CB 38.044 38.044 37.222 0.822
RESID 6 (D): N 117.894 117.894 118.028 -0.134
RESID 6 (D): HA 4.344 4.344 4.503 -0.159
RESID 6 (D): H 8.606 8.606 8.361 0.245
RESID 7 (W): N 120.564 120.564 119.819 0.745
RESID 7 (W): HA 4.690 4.690 4.764 -0.074
RESID 7 (W): C 176.415 176.415 176.200 0.215
RESID 7 (W): CA 58.038 58.038 56.914 1.124
RESID 7 (W): CB 28.771 28.771 29.561 -0.790
RESID 7 (W): H 8.208 8.208 7.700 0.508
RESID 8 (R): N 119.872 119.872 125.175 -5.303
RESID 8 (R): HA 4.686 4.686 4.324 0.362
RESID 8 (R): C 176.146 176.146 175.653 0.493
RESID 8 (R): CA 53.941 53.941 54.559 -0.618
RESID 8 (R): CB 31.563 31.563 29.735 1.828
RESID 8 (R): H 9.456 9.456 8.875 0.581
RESID 9 (A): N 127.265 127.265 130.681 -3.416
RESID 9 (A): HA 5.391 5.391 4.424 0.967
RESID 9 (A): C 176.927 176.927 176.306 0.621
RESID 9 (A): CA 52.010 52.010 52.330 -0.320
RESID 9 (A): CB 22.663 22.663 19.366 3.297
RESID 9 (A): H 8.819 8.819 8.213 0.606
RESID 10 (F): N 120.450 120.450 127.596 -7.146
RESID 10 (F): HA 4.194 4.194 4.772 -0.578
RESID 10 (F): C 174.606 174.606 174.403 0.203
RESID 10 (F): CA 58.526 58.526 57.483 1.044
RESID 10 (F): CB 40.861 40.861 41.627 -0.766
RESID 10 (F): H 8.202 8.202 8.941 -0.739
RESID 11 (Q): N 126.391 126.391 123.525 2.866
RESID 11 (Q): HA 3.461 3.461 3.489 -0.028
RESID 11 (Q): C 175.859 175.859 176.402 -0.543
RESID 11 (Q): CA 57.252 57.252 58.056 -0.804
RESID 11 (Q): CB 25.962 25.962 27.087 -1.125
RESID 11 (Q): H 8.872 8.872 8.503 0.369
RESID 12 (S): N 113.087 113.087 116.404 -3.317
RESID 12 (S): HA 4.252 4.252 4.258 -0.006
RESID 12 (S): C 173.339 173.339 174.155 -0.816
RESID 12 (S): CA 59.795 59.795 59.409 0.386
RESID 12 (S): CB 62.943 62.943 63.469 -0.526
RESID 12 (S): H 8.189 8.189 8.208 -0.019
RESID 13 (N): N 118.336 118.336 118.493 -0.157
RESID 13 (N): HA 5.256 5.256 4.743 0.513
RESID 13 (N): C 174.330 174.330 173.837 0.493
RESID 13 (N): CA 52.342 52.342 52.604 -0.262
RESID 13 (N): CB 43.458 43.458 40.231 3.227
RESID 13 (N): H 8.242 8.242 7.646 0.596
RESID 14 (C): N 118.315 118.315 116.793 1.522
RESID 14 (C): HA 5.861 5.861 5.000 0.861
RESID 14 (C): C 174.314 174.314 173.058 1.256
RESID 14 (C): CA 53.685 53.685 58.384 -4.699
RESID 14 (C): CB 44.019 44.019 29.542 14.477
RESID 14 (C): H 8.592 8.592 8.575 0.017
RESID 15 (Y): N 121.588 121.588 121.694 -0.106
RESID 15 (Y): HA 5.777 5.777 5.086 0.691
RESID 15 (Y): C 176.333 176.333 174.340 1.993
RESID 15 (Y): CA 57.616 57.616 56.175 1.440
RESID 15 (Y): CB 44.583 44.583 41.103 3.480
RESID 15 (Y): H 9.947 9.947 9.365 0.582
RESID 16 (F): N 121.989 121.989 123.921 -1.932
RESID 16 (F): HA 4.911 4.911 4.873 0.038
RESID 16 (F): C 172.937 172.937 172.767 0.170
RESID 16 (F): CA 53.398 53.398 53.808 -0.410
RESID 16 (F): CB 40.070 40.070 42.178 -2.107
RESID 16 (F): H 8.717 8.717 9.194 -0.477
RESID 17 (P): HA 5.116 5.116 4.817 0.299
RESID 17 (P): C 175.445 175.445 175.193 0.252
RESID 17 (P): CA 61.488 61.488 61.754 -0.266
RESID 17 (P): CB 31.991 31.991 32.078 -0.087
RESID 18 (L): N 126.062 126.062 125.242 0.820
RESID 18 (L): HA 4.681 4.681 4.534 0.147
RESID 18 (L): C 177.391 177.391 177.930 -0.539
RESID 18 (L): CA 55.360 55.360 53.900 1.460
RESID 18 (L): CB 45.482 45.482 43.829 1.653
RESID 18 (L): H 9.054 9.054 9.149 -0.096
RESID 19 (T): N 109.256 109.256 112.555 -3.299
RESID 19 (T): HA 4.612 4.612 4.204 0.408
RESID 19 (T): C 175.613 175.613 174.234 1.379
RESID 19 (T): CA 62.236 62.236 62.040 0.196
RESID 19 (T): CB 69.530 69.530 69.051 0.479
RESID 19 (T): H 8.303 8.303 8.597 -0.294
RESID 20 (D): N 121.645 121.645 122.367 -0.722
RESID 20 (D): HA 4.457 4.457 4.500 -0.043
RESID 20 (D): C 174.684 174.684 175.458 -0.774
RESID 20 (D): CA 53.118 53.118 53.726 -0.608
RESID 20 (D): CB 40.069 40.069 42.151 -2.082
RESID 20 (D): H 8.834 8.834 7.855 0.979
RESID 21 (N): N 118.648 118.648 120.238 -1.590
RESID 21 (N): HA 4.646 4.646 5.059 -0.413
RESID 21 (N): C 176.542 176.542 174.889 1.653
RESID 21 (N): CA 53.452 53.452 52.262 1.190
RESID 21 (N): CB 39.453 39.453 38.524 0.929
RESID 21 (N): H 8.113 8.113 8.464 -0.351
RESID 22 (K): N 122.470 122.470 125.116 -2.646
RESID 22 (K): HA 4.856 4.856 4.766 0.090
RESID 22 (K): C 176.711 176.711 175.814 0.897
RESID 22 (K): CA 55.665 55.665 54.181 1.484
RESID 22 (K): CB 39.539 39.539 37.350 2.189
RESID 22 (K): H 8.794 8.794 8.368 0.426
RESID 23 (T): N 109.009 109.009 113.635 -4.626
RESID 23 (T): HA 5.647 5.647 4.958 0.689
RESID 23 (T): C 178.411 178.411 175.591 2.820
RESID 23 (T): CA 61.773 61.773 60.995 0.778
RESID 23 (T): CB 71.820 71.820 70.406 1.414
RESID 23 (T): H 8.250 8.250 8.753 -0.503
RESID 24 (W): N 126.345 126.345 123.549 2.796
RESID 24 (W): HA 3.030 3.030 3.581 -0.551
RESID 24 (W): C 178.204 178.204 176.865 1.339
RESID 24 (W): CA 64.581 64.581 62.540 2.041
RESID 24 (W): CB 30.654 30.654 29.102 1.552
RESID 24 (W): H 8.279 8.279 8.446 -0.167
RESID 25 (A): N 119.965 119.965 119.976 -0.011
RESID 25 (A): HA 3.948 3.948 3.803 0.145
RESID 25 (A): C 182.089 182.089 179.634 2.455
RESID 25 (A): CA 55.890 55.890 55.043 0.847
RESID 25 (A): CB 18.255 18.255 18.070 0.185
RESID 25 (A): H 9.634 9.634 7.927 1.707
RESID 26 (E): N 116.492 116.492 118.160 -1.668
RESID 26 (E): HA 4.063 4.063 3.906 0.157
RESID 26 (E): C 179.756 179.756 178.879 0.877
RESID 26 (E): CA 58.295 58.295 59.116 -0.821
RESID 26 (E): CB 30.483 30.483 29.349 1.134
RESID 26 (E): H 7.392 7.392 7.659 -0.267
RESID 27 (S): N 121.197 121.197 115.815 5.382
RESID 27 (S): HA 3.855 3.855 4.049 -0.194
RESID 27 (S): C 174.299 174.299 176.297 -1.998
RESID 27 (S): CA 63.344 63.344 61.965 1.379
RESID 27 (S): CB 62.329 62.329 62.945 -0.616
RESID 27 (S): H 8.596 8.596 8.435 0.161
RESID 28 (E): N 124.173 124.173 120.569 3.604
RESID 28 (E): HA 4.268 4.268 4.090 0.178
RESID 28 (E): C 178.856 178.856 177.884 0.972
RESID 28 (E): CA 58.199 58.199 57.402 0.797
RESID 28 (E): CB 26.900 26.900 29.031 -2.131
RESID 28 (E): H 8.133 8.133 7.484 0.649
RESID 29 (R): N 120.498 120.498 117.887 2.611
RESID 29 (R): HA 4.043 4.043 4.077 -0.034
RESID 29 (R): C 179.339 179.339 178.080 1.259
RESID 29 (R): CA 59.691 59.691 58.986 0.705
RESID 29 (R): CB 30.235 30.235 30.289 -0.054
RESID 29 (R): H 7.962 7.962 7.535 0.427
RESID 30 (N): N 119.000 119.000 116.487 2.513
RESID 30 (N): HA 4.447 4.447 4.643 -0.196
RESID 30 (N): C 178.153 178.153 175.805 2.348
RESID 30 (N): CA 57.650 57.650 54.818 2.832
RESID 30 (N): CB 40.436 40.436 39.618 0.818
RESID 30 (N): H 7.960 7.960 8.024 -0.064
RESID 31 (C): N 116.301 116.301 116.354 -0.053
RESID 31 (C): HA 4.481 4.481 4.981 -0.500
RESID 31 (C): C 178.072 178.072 176.452 1.620
RESID 31 (C): CA 56.410 56.410 58.807 -2.397
RESID 31 (C): CB 34.709 34.709 28.592 6.117
RESID 31 (C): H 8.477 8.477 7.935 0.542
RESID 32 (S): N 119.834 119.834 115.516 4.318
RESID 32 (S): HA 4.700 4.700 4.065 0.635
RESID 32 (S): C 179.062 179.062 176.554 2.508
RESID 32 (S): CA 61.663 61.663 60.510 1.153
RESID 32 (S): CB 62.655 62.655 62.177 0.478
RESID 32 (S): H 9.206 9.206 9.046 0.160
RESID 33 (G): N 111.632 111.632 109.746 1.886
RESID 33 (G): C 174.861 174.861 174.816 0.045
RESID 33 (G): CA 46.667 46.667 47.222 -0.555
RESID 33 (G): H 8.053 8.053 8.413 -0.360
RESID 34 (M): N 116.998 116.998 116.022 0.976
RESID 34 (M): HA 4.596 4.596 4.606 -0.010
RESID 34 (M): C 175.356 175.356 176.316 -0.960
RESID 34 (M): CA 54.887 54.887 53.761 1.125
RESID 34 (M): CB 33.959 33.959 32.041 1.918
RESID 34 (M): H 7.441 7.441 7.835 -0.394
RESID 35 (G): N 106.474 106.474 107.127 -0.653
RESID 35 (G): C 173.112 173.112 173.573 -0.461
RESID 35 (G): CA 45.401 45.401 45.241 0.160
RESID 35 (G): H 7.807 7.807 7.943 -0.136
RESID 36 (A): N 121.833 121.833 120.681 1.152
RESID 36 (A): HA 4.702 4.702 4.833 -0.131
RESID 36 (A): C 174.285 174.285 175.145 -0.860
RESID 36 (A): CA 49.721 49.721 50.249 -0.528
RESID 36 (A): CB 24.662 24.662 21.888 2.774
RESID 36 (A): H 7.693 7.693 7.257 0.436
RESID 37 (H): N 111.683 111.683 114.127 -2.444
RESID 37 (H): HA 5.131 5.131 5.037 0.094
RESID 37 (H): C 175.351 175.351 175.032 0.319
RESID 37 (H): CA 54.573 54.573 54.766 -0.193
RESID 37 (H): CB 34.971 34.971 33.926 1.044
RESID 37 (H): H 8.078 8.078 8.277 -0.199
RESID 38 (L): N 123.260 123.260 121.573 1.687
RESID 38 (L): HA 4.773 4.773 4.549 0.224
RESID 38 (L): C 179.180 179.180 178.043 1.137
RESID 38 (L): CA 56.366 56.366 55.877 0.490
RESID 38 (L): CB 43.656 43.656 41.956 1.700
RESID 38 (L): H 9.964 9.964 8.433 1.531
RESID 39 (M): N 119.511 119.511 124.165 -4.654
RESID 39 (M): HA 3.855 3.855 4.421 -0.566
RESID 39 (M): C 174.874 174.874 175.161 -0.287
RESID 39 (M): CA 58.789 58.789 56.102 2.687
RESID 39 (M): CB 34.405 34.405 32.496 1.909
RESID 39 (M): H 8.409 8.409 8.987 -0.578
RESID 40 (T): N 123.771 123.771 120.393 3.378
RESID 40 (T): HA 4.013 4.013 4.913 -0.900
RESID 40 (T): C 172.936 172.936 173.827 -0.891
RESID 40 (T): CA 59.869 59.869 59.737 0.132
RESID 40 (T): CB 70.587 70.587 68.204 2.383
RESID 40 (T): H 6.822 6.822 8.527 -1.705
RESID 41 (I): HA 4.249 4.249 4.318 -0.069
RESID 41 (I): C 174.349 174.349 175.468 -1.119
RESID 41 (I): CA 59.757 59.757 62.094 -2.337
RESID 41 (I): CB 38.571 38.571 37.200 1.371
RESID 42 (S): N 122.113 122.113 121.578 0.535
RESID 42 (S): HA 4.647 4.647 4.525 0.122
RESID 42 (S): C 174.502 174.502 173.996 0.506
RESID 42 (S): CA 59.768 59.768 58.865 0.903
RESID 42 (S): CB 64.720 64.720 65.314 -0.594
RESID 42 (S): H 9.230 9.230 9.436 -0.206
RESID 43 (T): N 108.516 108.516 113.190 -4.674
RESID 43 (T): HA 4.807 4.807 4.798 0.009
RESID 43 (T): C 173.812 173.812 174.675 -0.863
RESID 43 (T): CA 59.249 59.249 60.105 -0.856
RESID 43 (T): CB 73.128 73.128 72.223 0.905
RESID 43 (T): H 7.559 7.559 8.353 -0.794
RESID 44 (E): N 123.057 123.057 124.215 -1.158
RESID 44 (E): HA 3.449 3.449 4.121 -0.672
RESID 44 (E): C 178.262 178.262 178.329 -0.067
RESID 44 (E): CA 59.329 59.329 60.417 -1.088
RESID 44 (E): CB 29.442 29.442 29.392 0.050
RESID 44 (E): H 9.377 9.377 9.171 0.206
RESID 45 (A): N 119.910 119.910 121.480 -1.570
RESID 45 (A): HA 4.050 4.050 4.197 -0.147
RESID 45 (A): C 180.096 180.096 179.376 0.720
RESID 45 (A): CA 55.180 55.180 55.121 0.059
RESID 45 (A): CB 18.267 18.267 18.178 0.089
RESID 45 (A): H 8.328 8.328 8.384 -0.056
RESID 46 (E): N 118.861 118.861 119.032 -0.171
RESID 46 (E): HA 3.612 3.612 3.662 -0.050
RESID 46 (E): C 177.452 177.452 178.333 -0.881
RESID 46 (E): CA 59.284 59.284 59.697 -0.413
RESID 46 (E): CB 30.513 30.513 29.188 1.325
RESID 46 (E): H 7.852 7.852 8.145 -0.293
RESID 47 (Q): N 119.473 119.473 118.551 0.922
RESID 47 (Q): HA 3.687 3.687 3.791 -0.104
RESID 47 (Q): C 176.429 176.429 178.343 -1.914
RESID 47 (Q): CA 59.908 59.908 58.815 1.093
RESID 47 (Q): CB 29.976 29.976 28.386 1.590
RESID 47 (Q): H 7.054 7.054 7.630 -0.576
RESID 48 (N): N 115.182 115.182 117.439 -2.257
RESID 48 (N): HA 4.213 4.213 4.239 -0.026
RESID 48 (N): C 176.986 176.986 177.043 -0.057
RESID 48 (N): CA 55.029 55.029 55.917 -0.888
RESID 48 (N): CB 37.558 37.558 38.428 -0.870
RESID 48 (N): H 8.416 8.416 7.805 0.611
RESID 49 (F): N 118.413 118.413 117.881 0.532
RESID 49 (F): HA 3.979 3.979 4.257 -0.278
RESID 49 (F): C 177.254 177.254 177.356 -0.102
RESID 49 (F): CA 60.162 60.162 60.907 -0.745
RESID 49 (F): CB 38.083 38.083 39.243 -1.160
RESID 49 (F): H 7.473 7.473 7.824 -0.351
RESID 50 (I): N 117.601 117.601 122.465 -4.864
RESID 50 (I): HA 3.541 3.541 3.951 -0.410
RESID 50 (I): C 176.891 176.891 176.708 0.183
RESID 50 (I): CA 59.652 59.652 62.551 -2.899
RESID 50 (I): CB 39.209 39.209 37.952 1.257
RESID 50 (I): H 7.020 7.020 7.883 -0.863
RESID 51 (I): N 114.824 114.824 115.524 -0.700
RESID 51 (I): HA 2.893 2.893 2.895 -0.002
RESID 51 (I): C 177.092 177.092 176.566 0.526
RESID 51 (I): CA 64.204 64.204 62.866 1.338
RESID 51 (I): CB 36.920 36.920 36.094 0.826
RESID 51 (I): H 7.216 7.216 7.599 -0.383
RESID 52 (Q): N 116.767 116.767 117.820 -1.053
RESID 52 (Q): HA 3.770 3.770 3.960 -0.190
RESID 52 (Q): C 176.442 176.442 176.780 -0.338
RESID 52 (Q): CA 57.270 57.270 57.411 -0.141
RESID 52 (Q): CB 29.020 29.020 28.951 0.069
RESID 52 (Q): H 6.416 6.416 7.136 -0.720
RESID 53 (F): N 115.400 115.400 116.593 -1.193
RESID 53 (F): HA 4.577 4.577 4.419 0.158
RESID 53 (F): C 174.993 174.993 176.022 -1.029
RESID 53 (F): CA 56.895 56.895 58.994 -2.099
RESID 53 (F): CB 39.533 39.533 40.045 -0.513
RESID 53 (F): H 7.216 7.216 7.281 -0.065
RESID 54 (L): N 118.096 118.096 119.967 -1.871
RESID 54 (L): HA 4.091 4.091 4.024 0.067
RESID 54 (L): C 175.467 175.467 176.385 -0.918
RESID 54 (L): CA 53.571 53.571 54.221 -0.650
RESID 54 (L): CB 41.707 41.707 41.893 -0.186
RESID 54 (L): H 6.668 6.668 7.359 -0.691
RESID 55 (D): N 123.723 123.723 122.396 1.327
RESID 55 (D): HA 4.815 4.815 4.749 0.066
RESID 55 (D): C 177.896 177.896 177.357 0.539
RESID 55 (D): CA 53.098 53.098 54.085 -0.987
RESID 55 (D): CB 42.662 42.662 43.182 -0.520
RESID 55 (D): H 8.687 8.687 8.377 0.310
RESID 56 (R): N 124.370 124.370 123.321 1.049
RESID 56 (R): HA 4.310 4.310 3.997 0.313
RESID 56 (R): C 178.201 178.201 176.413 1.788
RESID 56 (R): CA 58.958 58.958 56.578 2.380
RESID 56 (R): CB 30.578 30.578 28.900 1.678
RESID 56 (R): H 8.758 8.758 8.634 0.124
RESID 57 (R): N 120.411 120.411 116.257 4.154
RESID 57 (R): HA 4.294 4.294 4.375 -0.081
RESID 57 (R): C 177.064 177.064 176.088 0.976
RESID 57 (R): CA 57.532 57.532 56.239 1.293
RESID 57 (R): CB 30.692 30.692 31.677 -0.985
RESID 57 (R): H 9.150 9.150 8.402 0.748
RESID 58 (L): N 119.445 119.445 121.945 -2.500
RESID 58 (L): HA 4.704 4.704 4.516 0.188
RESID 58 (L): C 176.450 176.450 175.649 0.801
RESID 58 (L): CA 54.279 54.279 53.423 0.856
RESID 58 (L): CB 43.258 43.258 43.474 -0.215
RESID 58 (L): H 8.328 8.328 7.585 0.743
RESID 59 (S): N 116.536 116.536 114.280 2.256
RESID 59 (S): HA 5.505 5.505 5.201 0.304
RESID 59 (S): C 173.263 173.263 172.998 0.265
RESID 59 (S): CA 57.199 57.199 56.965 0.234
RESID 59 (S): CB 65.064 65.064 65.208 -0.144
RESID 59 (S): H 8.470 8.470 8.501 -0.031
RESID 60 (Y): N 120.274 120.274 123.241 -2.967
RESID 60 (Y): HA 4.277 4.277 4.991 -0.714
RESID 60 (Y): C 175.560 175.560 175.970 -0.410
RESID 60 (Y): CA 56.472 56.472 56.658 -0.186
RESID 60 (Y): CB 41.507 41.507 39.592 1.915
RESID 60 (Y): H 8.897 8.897 9.189 -0.292
RESID 61 (F): N 123.635 123.635 123.164 0.471
RESID 61 (F): HA 5.288 5.288 4.822 0.466
RESID 61 (F): C 175.433 175.433 175.580 -0.147
RESID 61 (F): CA 61.075 61.075 60.987 0.088
RESID 61 (F): CB 40.869 40.869 39.499 1.370
RESID 61 (F): H 9.521 9.521 9.151 0.370
RESID 62 (L): N 114.382 114.382 121.227 -6.845
RESID 62 (L): HA 5.073 5.073 4.973 0.100
RESID 62 (L): C 179.521 179.521 177.564 1.957
RESID 62 (L): CA 51.783 51.783 52.929 -1.146
RESID 62 (L): CB 46.276 46.276 43.680 2.596
RESID 62 (L): H 8.394 8.394 9.061 -0.667
RESID 63 (G): N 106.675 106.675 109.522 -2.847
RESID 63 (G): C 172.404 172.404 173.094 -0.690
RESID 63 (G): CA 48.393 48.393 45.409 2.984
RESID 63 (G): H 9.253 9.253 9.164 0.089
RESID 64 (L): N 124.754 124.754 122.217 2.537
RESID 64 (L): HA 4.584 4.584 4.838 -0.254
RESID 64 (L): CA 54.302 54.302 53.245 1.057
RESID 64 (L): CB 43.272 43.272 43.309 -0.037
RESID 64 (L): H 6.840 6.840 7.851 -1.011
RESID 65 (R): N 124.476 124.476 124.349 0.127
RESID 65 (R): HA 5.160 5.160 4.044 1.116
RESID 65 (R): C 174.245 174.245 173.893 0.352
RESID 65 (R): CA 54.904 54.904 55.078 -0.174
RESID 65 (R): CB 34.531 34.531 32.441 2.090
RESID 65 (R): H 8.218 8.218 8.300 -0.082
RESID 66 (D): N 126.754 126.754 125.413 1.341
RESID 66 (D): HA 4.429 4.429 4.408 0.021
RESID 66 (D): C 176.516 176.516 173.728 2.788
RESID 66 (D): CA 51.854 51.854 52.304 -0.450
RESID 66 (D): CB 39.768 39.768 42.291 -2.523
RESID 66 (D): H 8.756 8.756 7.785 0.971
RESID 67 (E): N 123.390 123.390 125.062 -1.672
RESID 67 (E): HA 3.776 3.776 4.128 -0.352
RESID 67 (E): C 175.648 175.648 176.235 -0.587
RESID 67 (E): CA 58.848 58.848 56.135 2.713
RESID 67 (E): CB 30.316 30.316 30.100 0.216
RESID 67 (E): H 8.488 8.488 8.123 0.365
RESID 68 (N): N 114.882 114.882 124.259 -9.377
RESID 68 (N): HA 4.664 4.664 4.218 0.446
RESID 68 (N): C 174.482 174.482 174.023 0.459
RESID 68 (N): CA 52.914 52.914 53.666 -0.752
RESID 68 (N): CB 39.412 39.412 38.205 1.207
RESID 68 (N): H 8.336 8.336 9.035 -0.699
RESID 69 (A): N 118.915 118.915 117.185 1.730
RESID 69 (A): HA 3.874 3.874 4.200 -0.326
RESID 69 (A): C 177.082 177.082 177.111 -0.029
RESID 69 (A): CA 53.632 53.632 53.312 0.320
RESID 69 (A): CB 17.171 17.171 17.310 -0.139
RESID 69 (A): H 7.444 7.444 7.835 -0.391
RESID 70 (K): N 117.439 117.439 121.490 -4.051
RESID 70 (K): HA 4.318 4.318 4.315 0.003
RESID 70 (K): C 177.726 177.726 177.893 -0.167
RESID 70 (K): CA 55.423 55.423 56.218 -0.795
RESID 70 (K): CB 32.736 32.736 33.238 -0.502
RESID 70 (K): H 7.925 7.925 8.799 -0.874
RESID 71 (G): C 175.127 175.127 174.641 0.486
RESID 71 (G): CA 45.674 45.674 45.795 -0.122
RESID 72 (Q): N 124.084 124.084 119.886 4.198
RESID 72 (Q): HA 4.391 4.391 4.294 0.097
RESID 72 (Q): C 174.283 174.283 175.696 -1.413
RESID 72 (Q): CA 53.157 53.157 53.019 0.138
RESID 72 (Q): CB 27.633 27.633 27.008 0.625
RESID 72 (Q): H 7.749 7.749 8.114 -0.365
RESID 73 (W): N 121.803 121.803 124.049 -2.246
RESID 73 (W): HA 3.905 3.905 4.467 -0.562
RESID 73 (W): C 175.776 175.776 175.858 -0.082
RESID 73 (W): CA 56.821 56.821 58.442 -1.621
RESID 73 (W): CB 28.876 28.876 29.038 -0.162
RESID 73 (W): H 6.599 6.599 7.796 -1.197
RESID 74 (R): N 119.549 119.549 120.043 -0.494
RESID 74 (R): HA 4.706 4.706 4.759 -0.053
RESID 74 (R): C 176.980 176.980 174.986 1.994
RESID 74 (R): CA 54.333 54.333 54.043 0.290
RESID 74 (R): CB 34.623 34.623 34.230 0.393
RESID 74 (R): H 8.443 8.443 8.061 0.382
RESID 75 (W): N 125.690 125.690 121.578 4.112
RESID 75 (W): HA 5.427 5.427 5.742 -0.315
RESID 75 (W): C 180.474 180.474 178.794 1.680
RESID 75 (W): CA 55.766 55.766 55.989 -0.223
RESID 75 (W): CB 31.030 31.030 30.178 0.852
RESID 75 (W): H 9.052 9.052 8.713 0.339
RESID 76 (V): HA 4.278 4.278 3.842 0.436
RESID 76 (V): C 175.431 175.431 174.991 0.440
RESID 76 (V): CA 64.564 64.564 63.386 1.178
RESID 76 (V): CB 32.369 32.369 29.803 2.566
RESID 77 (D): N 119.941 119.941 118.872 1.069
RESID 77 (D): HA 3.978 3.978 4.927 -0.949
RESID 77 (D): C 176.293 176.293 176.507 -0.214
RESID 77 (D): CA 52.759 52.759 53.736 -0.977
RESID 77 (D): CB 40.410 40.410 42.762 -2.352
RESID 77 (D): H 8.004 8.004 8.208 -0.204
RESID 78 (Q): N 109.962 109.962 117.892 -7.930
RESID 78 (Q): HA 4.125 4.125 4.012 0.113
RESID 78 (Q): C 176.387 176.387 174.918 1.469
RESID 78 (Q): CA 57.792 57.792 58.536 -0.744
RESID 78 (Q): CB 26.101 26.101 27.793 -1.692
RESID 78 (Q): H 8.124 8.124 8.270 -0.146
RESID 79 (T): N 121.656 121.656 120.412 1.244
RESID 79 (T): HA 4.250 4.250 4.285 -0.035
RESID 79 (T): C 172.901 172.901 172.977 -0.076
RESID 79 (T): CA 63.165 63.165 64.001 -0.836
RESID 79 (T): CB 69.427 69.427 68.113 1.314
RESID 79 (T): H 8.172 8.172 7.737 0.435
RESID 80 (P): HA 4.522 4.522 4.667 -0.145
RESID 80 (P): C 176.940 176.940 176.230 0.710
RESID 80 (P): CA 63.688 63.688 62.903 0.785
RESID 80 (P): CB 32.187 32.187 32.439 -0.252
RESID 81 (F): N 125.403 125.403 123.598 1.805
RESID 81 (F): HA 4.909 4.909 5.064 -0.155
RESID 81 (F): C 174.853 174.853 175.435 -0.582
RESID 81 (F): CA 58.353 58.353 58.861 -0.508
RESID 81 (F): CB 40.019 40.019 40.064 -0.045
RESID 81 (F): H 9.015 9.015 8.897 0.118
RESID 82 (N): N 129.264 129.264 126.888 2.376
RESID 82 (N): HA 5.055 5.055 4.889 0.166
RESID 82 (N): C 173.643 173.643 173.692 -0.049
RESID 82 (N): CA 48.803 48.803 51.767 -2.964
RESID 82 (N): CB 39.495 39.495 38.896 0.599
RESID 82 (N): H 8.985 8.985 8.532 0.453
RESID 83 (P): HA 4.003 4.003 4.464 -0.461
RESID 83 (P): C 177.123 177.123 177.094 0.029
RESID 83 (P): CA 63.785 63.785 64.657 -0.872
RESID 83 (P): CB 32.514 32.514 32.046 0.468
RESID 84 (R): N 114.801 114.801 117.562 -2.761
RESID 84 (R): HA 4.323 4.323 4.227 0.096
RESID 84 (R): C 176.890 176.890 176.820 0.070
RESID 84 (R): CA 56.003 56.003 56.599 -0.596
RESID 84 (R): CB 30.158 30.158 30.751 -0.593
RESID 84 (R): H 7.697 7.697 8.070 -0.373
RESID 85 (R): N 123.958 123.958 120.744 3.214
RESID 85 (R): HA 4.305 4.305 4.005 0.300
RESID 85 (R): C 173.017 173.017 173.684 -0.667
RESID 85 (R): CA 53.809 53.809 55.076 -1.267
RESID 85 (R): CB 30.040 30.040 29.460 0.580
RESID 85 (R): H 7.596 7.596 7.664 -0.068
RESID 86 (V): N 110.039 110.039 118.996 -8.957
RESID 86 (V): HA 3.799 3.799 3.122 0.677
RESID 86 (V): CA 58.266 58.266 59.859 -1.593
RESID 86 (V): CB 34.226 34.226 34.098 0.128
RESID 86 (V): H 6.570 6.570 6.839 -0.269
RESID 87 (F): HA 4.322 4.322 4.441 -0.119
RESID 87 (F): C 173.471 173.471 174.484 -1.013
RESID 87 (F): CA 55.377 55.377 55.178 0.199
RESID 87 (F): CB 37.384 37.384 38.270 -0.886
RESID 88 (W): N 118.538 118.538 120.391 -1.853
RESID 88 (W): HA 4.802 4.802 4.609 0.193
RESID 88 (W): C 179.297 179.297 176.762 2.535
RESID 88 (W): CA 57.237 57.237 57.513 -0.276
RESID 88 (W): CB 31.550 31.550 30.152 1.397
RESID 88 (W): H 6.633 6.633 7.779 -1.146
RESID 89 (H): N 122.693 122.693 120.445 2.248
RESID 89 (H): HA 4.371 4.371 4.675 -0.304
RESID 89 (H): C 175.621 175.621 175.546 0.075
RESID 89 (H): CA 58.121 58.121 56.399 1.722
RESID 89 (H): CB 32.712 32.712 30.266 2.446
RESID 89 (H): H 9.473 9.473 9.357 0.116
RESID 90 (K): N 120.826 120.826 124.715 -3.889
RESID 90 (K): HA 4.111 4.111 4.095 0.016
RESID 90 (K): C 177.228 177.228 176.910 0.318
RESID 90 (K): CA 58.242 58.242 56.459 1.783
RESID 90 (K): CB 32.482 32.482 31.749 0.733
RESID 90 (K): H 8.741 8.741 8.698 0.043
RESID 91 (N): N 117.166 117.166 121.686 -4.520
RESID 91 (N): HA 4.316 4.316 4.372 -0.056
RESID 91 (N): C 173.391 173.391 174.060 -0.669
RESID 91 (N): CA 55.335 55.335 53.869 1.466
RESID 91 (N): CB 37.385 37.385 38.499 -1.114
RESID 91 (N): H 8.906 8.906 8.638 0.268
RESID 92 (E): N 116.991 116.991 122.666 -5.675
RESID 92 (E): HA 4.287 4.287 4.781 -0.494
RESID 92 (E): C 173.188 173.188 175.167 -1.979
RESID 92 (E): CA 53.271 53.271 53.420 -0.149
RESID 92 (E): CB 30.454 30.454 30.541 -0.087
RESID 92 (E): H 7.738 7.738 8.524 -0.786
RESID 95 (N): HA 4.644 4.644 5.094 -0.450
RESID 95 (N): C 175.699 175.699 173.745 1.954
RESID 95 (N): CA 53.459 53.459 52.838 0.621
RESID 95 (N): CB 38.725 38.725 42.351 -3.626
RESID 96 (S): N 116.489 116.489 118.191 -1.702
RESID 96 (S): HA 4.405 4.405 4.710 -0.305
RESID 96 (S): C 174.831 174.831 173.295 1.536
RESID 96 (S): CA 58.753 58.753 57.426 1.327
RESID 96 (S): CB 64.216 64.216 65.835 -1.619
RESID 96 (S): H 8.118 8.118 9.063 -0.945
RESID 97 (Q): N 121.023 121.023 120.342 0.681
RESID 97 (Q): HA 4.252 4.252 4.551 -0.299
RESID 97 (Q): C 176.063 176.063 175.564 0.499
RESID 97 (Q): CA 55.957 55.957 55.287 0.670
RESID 97 (Q): CB 29.528 29.528 31.397 -1.869
RESID 97 (Q): H 8.371 8.371 8.385 -0.014
RESID 98 (G): N 110.498 110.498 113.429 -2.931
RESID 98 (G): C 172.460 172.460 173.197 -0.737
RESID 98 (G): CA 44.936 44.936 45.514 -0.578
RESID 98 (G): H 8.080 8.080 9.251 -1.171
RESID 99 (E): N 119.919 119.919 125.338 -5.419
RESID 99 (E): HA 4.271 4.271 4.373 -0.102
RESID 99 (E): C 176.605 176.605 175.011 1.594
RESID 99 (E): CA 56.508 56.508 54.843 1.665
RESID 99 (E): CB 29.469 29.469 28.403 1.066
RESID 99 (E): H 8.004 8.004 8.577 -0.573
RESID 100 (N): HA 5.280 5.280 5.416 -0.136
RESID 100 (N): CA 53.381 53.381 51.859 1.522
RESID 100 (N): CB 41.917 41.917 40.360 1.557
RESID 101 (C): N 121.118 121.118 117.066 4.052
RESID 101 (C): HA 5.490 5.490 4.866 0.624
RESID 101 (C): CA 59.338 59.338 56.972 2.366
RESID 101 (C): CB 43.778 43.778 31.122 12.656
RESID 101 (C): H 9.707 9.707 9.128 0.579
RESID 102 (V): HA 5.186 5.186 5.087 0.099
RESID 102 (V): C 175.530 175.530 175.939 -0.409
RESID 102 (V): CA 63.033 63.033 61.678 1.355
RESID 102 (V): CB 35.154 35.154 32.637 2.517
RESID 103 (V): N 115.890 115.890 122.030 -6.140
RESID 103 (V): HA 5.348 5.348 5.047 0.301
RESID 103 (V): C 175.136 175.136 174.175 0.961
RESID 103 (V): CA 57.737 57.737 58.752 -1.016
RESID 103 (V): CB 35.134 35.134 34.766 0.368
RESID 103 (V): H 8.698 8.698 9.078 -0.380
RESID 104 (L): N 124.477 124.477 127.640 -3.163
RESID 104 (L): HA 4.976 4.976 5.041 -0.065
RESID 104 (L): C 176.248 176.248 175.473 0.775
RESID 104 (L): CA 54.993 54.993 54.625 0.368
RESID 104 (L): CB 44.842 44.842 42.181 2.661
RESID 104 (L): H 9.453 9.453 9.207 0.246
RESID 105 (V): N 123.109 123.109 128.100 -4.991
RESID 105 (V): HA 5.015 5.015 4.752 0.263
RESID 105 (V): C 173.635 173.635 173.363 0.272
RESID 105 (V): CA 61.233 61.233 59.641 1.592
RESID 105 (V): CB 36.634 36.634 36.338 0.296
RESID 105 (V): H 9.477 9.477 9.268 0.209
RESID 106 (Y): N 136.491 136.491 129.521 6.970
RESID 106 (Y): HA 4.465 4.465 4.363 0.102
RESID 106 (Y): C 175.009 175.009 173.724 1.285
RESID 106 (Y): CA 57.049 57.049 57.372 -0.323
RESID 106 (Y): CB 37.951 37.951 37.364 0.587
RESID 106 (Y): H 9.509 9.509 8.315 1.194
RESID 107 (N): N 124.433 124.433 124.516 -0.083
RESID 107 (N): HA 4.550 4.550 4.822 -0.272
RESID 107 (N): C 173.919 173.919 174.767 -0.848
RESID 107 (N): CA 52.609 52.609 51.925 0.684
RESID 107 (N): CB 41.010 41.010 41.079 -0.069
RESID 107 (N): H 8.329 8.329 8.318 0.011
RESID 108 (Q): N 119.681 119.681 123.488 -3.807
RESID 108 (Q): HA 3.654 3.654 3.940 -0.286
RESID 108 (Q): C 175.060 175.060 174.368 0.692
RESID 108 (Q): CA 57.606 57.606 56.583 1.023
RESID 108 (Q): CB 26.264 26.264 26.871 -0.607
RESID 108 (Q): H 8.558 8.558 8.794 -0.236
RESID 109 (D): N 109.712 109.712 112.907 -3.195
RESID 109 (D): HA 3.977 3.977 3.524 0.453
RESID 109 (D): C 174.354 174.354 174.803 -0.449
RESID 109 (D): CA 55.199 55.199 55.146 0.053
RESID 109 (D): CB 40.026 40.026 40.435 -0.409
RESID 109 (D): H 8.199 8.199 8.281 -0.082
RESID 110 (K): N 115.590 115.590 115.882 -0.292
RESID 110 (K): HA 4.552 4.552 4.580 -0.028
RESID 110 (K): C 174.674 174.674 175.051 -0.377
RESID 110 (K): CA 55.469 55.469 54.461 1.008
RESID 110 (K): CB 35.589 35.589 34.797 0.792
RESID 110 (K): H 7.081 7.081 6.917 0.164
RESID 111 (W): N 122.248 122.248 124.958 -2.710
RESID 111 (W): HA 5.073 5.073 4.995 0.078
RESID 111 (W): C 175.920 175.920 176.707 -0.787
RESID 111 (W): CA 57.189 57.189 58.611 -1.422
RESID 111 (W): CB 30.869 30.869 29.978 0.891
RESID 111 (W): H 8.650 8.650 8.728 -0.078
RESID 112 (A): N 124.184 124.184 124.414 -0.230
RESID 112 (A): HA 4.168 4.168 4.797 -0.629
RESID 112 (A): C 174.995 174.995 175.229 -0.234
RESID 112 (A): CA 52.315 52.315 51.365 0.950
RESID 112 (A): CB 16.882 16.882 22.335 -5.453
RESID 112 (A): H 8.790 8.790 9.286 -0.496
RESID 113 (W): N 118.725 118.725 119.909 -1.184
RESID 113 (W): HA 6.156 6.156 5.069 1.087
RESID 113 (W): C 177.471 177.471 176.063 1.408
RESID 113 (W): CA 54.615 54.615 54.878 -0.263
RESID 113 (W): CB 32.374 32.374 30.017 2.357
RESID 113 (W): H 8.969 8.969 8.810 0.159
RESID 114 (N): N 120.479 120.479 119.965 0.514
RESID 114 (N): HA 5.490 5.490 5.284 0.206
RESID 114 (N): C 174.708 174.708 173.619 1.089
RESID 114 (N): CA 51.758 51.758 52.639 -0.881
RESID 114 (N): CB 42.018 42.018 41.907 0.112
RESID 114 (N): H 9.518 9.518 8.931 0.588
RESID 115 (D): N 118.209 118.209 128.079 -9.870
RESID 115 (D): HA 5.871 5.871 5.536 0.335
RESID 115 (D): C 174.291 174.291 175.637 -1.346
RESID 115 (D): CA 52.187 52.187 54.486 -2.299
RESID 115 (D): CB 40.504 40.504 41.927 -1.423
RESID 115 (D): H 8.563 8.563 8.593 -0.030
RESID 116 (V): N 118.669 118.669 119.840 -1.171
RESID 116 (V): HA 4.895 4.895 4.955 -0.060
RESID 116 (V): C 172.334 172.334 173.347 -1.013
RESID 116 (V): CA 58.281 58.281 57.980 0.301
RESID 116 (V): CB 34.333 34.333 34.285 0.048
RESID 116 (V): H 9.369 9.369 9.332 0.037
RESID 117 (P): HA 4.934 4.934 5.034 -0.100
RESID 117 (P): CA 63.076 63.076 62.678 0.398
RESID 117 (P): CB 32.359 32.359 31.499 0.860
RESID 118 (C): HA 4.450 4.450 4.506 -0.056
RESID 118 (C): C 175.583 175.583 176.480 -0.897
RESID 118 (C): CA 58.904 58.904 61.277 -2.373
RESID 118 (C): CB 43.841 43.841 26.120 17.721
RESID 119 (N): N 117.251 117.251 117.065 0.186
RESID 119 (N): HA 4.913 4.913 4.706 0.207
RESID 119 (N): C 174.849 174.849 174.364 0.485
RESID 119 (N): CA 53.142 53.142 53.405 -0.263
RESID 119 (N): CB 37.076 37.076 38.862 -1.786
RESID 119 (N): H 8.411 8.411 8.506 -0.095
RESID 120 (F): N 123.415 123.415 121.761 1.654
RESID 120 (F): HA 4.546 4.546 4.682 -0.136
RESID 120 (F): C 173.156 173.156 174.451 -1.295
RESID 120 (F): CA 58.360 58.360 56.894 1.466
RESID 120 (F): CB 40.449 40.449 41.213 -0.764
RESID 120 (F): H 8.097 8.097 8.028 0.069
RESID 121 (E): N 119.143 119.143 125.286 -6.143
RESID 121 (E): HA 4.553 4.553 4.796 -0.243
RESID 121 (E): C 174.732 174.732 174.585 0.147
RESID 121 (E): CA 54.588 54.588 54.803 -0.215
RESID 121 (E): CB 30.420 30.420 30.585 -0.165
RESID 121 (E): H 7.012 7.012 8.084 -1.072
RESID 122 (A): N 125.793 125.793 125.713 0.080
RESID 122 (A): HA 4.471 4.471 4.496 -0.025
RESID 122 (A): C 177.616 177.616 175.458 2.158
RESID 122 (A): CA 51.243 51.243 50.900 0.343
RESID 122 (A): CB 20.602 20.602 21.853 -1.251
RESID 122 (A): H 8.441 8.441 8.992 -0.551
RESID 123 (S): N 115.420 115.420 114.575 0.845
RESID 123 (S): HA 4.522 4.522 4.981 -0.459
RESID 123 (S): C 172.514 172.514 174.744 -2.230
RESID 123 (S): CA 60.661 60.661 57.737 2.924
RESID 123 (S): CB 62.943 62.943 63.727 -0.784
RESID 123 (S): H 7.716 7.716 8.071 -0.355
RESID 124 (R): N 112.529 112.529 119.949 -7.420
RESID 124 (R): HA 5.490 5.490 4.941 0.549
RESID 124 (R): C 173.779 173.779 174.696 -0.917
RESID 124 (R): CA 55.939 55.939 55.405 0.534
RESID 124 (R): CB 31.925 31.925 34.151 -2.226
RESID 124 (R): H 8.840 8.840 8.794 0.046
RESID 125 (I): N 116.525 116.525 121.955 -5.430
RESID 125 (I): HA 4.718 4.718 4.866 -0.148
RESID 125 (I): C 175.656 175.656 174.512 1.144
RESID 125 (I): CA 60.836 60.836 59.929 0.906
RESID 125 (I): CB 41.558 41.558 40.890 0.668
RESID 125 (I): H 6.989 6.989 8.403 -1.414
RESID 126 (C): N 123.910 123.910 128.498 -4.588
RESID 126 (C): HA 5.570 5.570 5.300 0.270
RESID 126 (C): C 173.662 173.662 173.231 0.431
RESID 126 (C): CA 51.840 51.840 56.895 -5.054
RESID 126 (C): CB 39.141 39.141 29.489 9.652
RESID 126 (C): H 8.288 8.288 9.121 -0.833
RESID 127 (K): N 124.170 124.170 128.877 -4.707
RESID 127 (K): HA 5.619 5.619 5.454 0.165
RESID 127 (K): C 174.637 174.637 174.900 -0.263
RESID 127 (K): CA 55.235 55.235 55.024 0.211
RESID 127 (K): CB 38.518 38.518 35.898 2.620
RESID 127 (K): H 9.681 9.681 9.435 0.246
RESID 128 (I): N 129.226 129.226 127.077 2.149
RESID 128 (I): HA 4.900 4.900 4.579 0.321
RESID 128 (I): C 172.463 172.463 173.031 -0.568
RESID 128 (I): CA 58.384 58.384 56.831 1.553
RESID 128 (I): CB 43.888 43.888 40.347 3.541
RESID 128 (I): H 9.205 9.205 9.247 -0.042
RESID 129 (P): HA 4.991 4.991 4.529 0.462
RESID 129 (P): C 177.954 177.954 177.537 0.417
RESID 129 (P): CA 62.624 62.624 62.233 0.391
RESID 129 (P): CB 32.501 32.501 32.444 0.057
RESID 130 (G): N 110.745 110.745 108.835 1.910
RESID 130 (G): C 175.022 175.022 174.390 0.632
RESID 130 (G): CA 46.256 46.256 45.090 1.166
RESID 130 (G): H 8.673 8.673 8.337 0.336
RESID 131 (T): N 112.246 112.246 115.573 -3.327
RESID 131 (T): HA 4.427 4.427 4.774 -0.347
RESID 131 (T): C 175.259 175.259 175.464 -0.205
RESID 131 (T): CA 61.500 61.500 60.062 1.438
RESID 131 (T): CB 69.998 69.998 69.096 0.902
RESID 131 (T): H 7.870 7.870 7.975 -0.105
RESID 132 (T): N 116.455 116.455 118.635 -2.180
RESID 132 (T): HA 4.281 4.281 3.921 0.360
RESID 132 (T): C 174.867 174.867 174.671 0.196
RESID 132 (T): CA 62.453 62.453 66.256 -3.803
RESID 132 (T): CB 69.868 69.868 68.640 1.228
RESID 132 (T): H 8.120 8.120 7.743 0.377
RESID 133 (L): N 124.001 124.001 117.735 6.266
RESID 133 (L): HA 4.262 4.262 4.041 0.221
RESID 133 (L): C 177.365 177.365 177.610 -0.245
RESID 133 (L): CA 55.747 55.747 56.789 -1.042
RESID 133 (L): CB 42.322 42.322 41.659 0.663
RESID 133 (L): H 8.117 8.117 7.994 0.123
RESID 134 (N): N 119.222 119.222 117.010 2.212
RESID 134 (N): HA 4.621 4.621 4.660 -0.039
RESID 134 (N): C 175.725 175.725 176.103 -0.378
RESID 134 (N): CA 53.625 53.625 55.160 -1.535
RESID 134 (N): CB 38.836 38.836 39.036 -0.201
RESID 134 (N): H 8.325 8.325 7.682 0.643
RESID 135 (A): N 123.649 123.649 123.675 -0.026
RESID 135 (A): HA 4.129 4.129 4.600 -0.471
RESID 135 (A): C 179.061 179.061 176.970 2.091
RESID 135 (A): CA 53.932 53.932 51.222 2.710
RESID 135 (A): CB 18.939 18.939 17.028 1.911
RESID 135 (A): H 8.205 8.205 8.338 -0.133
RESID 136 (E): N 119.187 119.187 121.472 -2.285
RESID 136 (E): HA 4.205 4.205 4.066 0.139
RESID 136 (E): C 177.504 177.504 178.326 -0.822
RESID 136 (E): CA 57.879 57.879 59.150 -1.271
RESID 136 (E): CB 29.646 29.646 29.068 0.578
RESID 136 (E): H 8.349 8.349 8.129 0.220
RESID 137 (N): N 118.988 118.988 117.753 1.235
RESID 137 (N): HA 4.637 4.637 4.599 0.038
RESID 137 (N): C 176.785 176.785 177.310 -0.525
RESID 137 (N): CA 54.474 54.474 55.299 -0.825
RESID 137 (N): CB 38.709 38.709 38.028 0.681
RESID 137 (N): H 8.259 8.259 8.309 -0.050
RESID 138 (L): N 121.438 121.438 122.077 -0.639
RESID 138 (L): HA 4.135 4.135 4.003 0.132
RESID 138 (L): C 178.872 178.872 178.319 0.553
RESID 138 (L): CA 56.927 56.927 57.403 -0.476
RESID 138 (L): CB 42.001 42.001 42.043 -0.042
RESID 138 (L): H 8.084 8.084 7.809 0.274
RESID 139 (Y): N 120.558 120.558 118.512 2.046
RESID 139 (Y): HA 4.286 4.286 4.146 0.140
RESID 139 (Y): C 177.587 177.587 177.498 0.089
RESID 139 (Y): CA 60.145 60.145 61.107 -0.962
RESID 139 (Y): CB 38.366 38.366 38.526 -0.160
RESID 139 (Y): H 8.130 8.130 8.125 0.005
RESID 140 (F): N 120.508 120.508 119.438 1.070
RESID 140 (F): HA 4.355 4.355 4.303 0.052
RESID 140 (F): C 177.425 177.425 176.490 0.935
RESID 140 (F): CA 59.630 59.630 60.326 -0.696
RESID 140 (F): CB 39.252 39.252 39.603 -0.351
RESID 140 (F): H 8.275 8.275 7.911 0.364
RESID 141 (Q): N 119.274 119.274 117.419 1.855
RESID 141 (Q): HA 4.113 4.113 4.137 -0.024
RESID 141 (Q): C 176.976 176.976 175.960 1.016
RESID 141 (Q): CA 57.363 57.363 56.242 1.121
RESID 141 (Q): CB 29.028 29.028 29.390 -0.362
RESID 141 (Q): H 8.250 8.250 7.955 0.295
N HA C CA CB H
RESID 3 (C): -3.587 0.284 -0.617 -4.699 10.034 -0.007
RESID 5 (I): ----- 0.011 -0.147 1.239 0.822 -----
RESID 6 (D): -0.134 -0.159 ----- ----- ----- 0.245
RESID 7 (W): 0.745 -0.074 0.215 1.124 -0.790 0.508
RESID 8 (R): -5.303 0.362 0.493 -0.618 1.828 0.581
RESID 9 (A): -3.416 0.967 0.621 -0.320 3.297 0.606
RESID 10 (F): -7.146 -0.578 0.203 1.044 -0.766 -0.739
RESID 11 (Q): 2.866 -0.028 -0.543 -0.804 -1.125 0.369
RESID 12 (S): -3.317 -0.006 -0.816 0.386 -0.526 -0.019
RESID 13 (N): -0.157 0.513 0.493 -0.262 3.227 0.596
RESID 14 (C): 1.522 0.861 1.256 -4.699 14.477 0.017
RESID 15 (Y): -0.106 0.691 1.993 1.440 3.480 0.582
RESID 16 (F): -1.932 0.038 0.170 -0.410 -2.107 -0.477
RESID 17 (P): ----- 0.299 0.252 -0.266 -0.087 -----
RESID 18 (L): 0.820 0.147 -0.539 1.460 1.653 -0.096
RESID 19 (T): -3.299 0.408 1.379 0.196 0.479 -0.294
RESID 20 (D): -0.722 -0.043 -0.774 -0.608 -2.082 0.979
RESID 21 (N): -1.590 -0.413 1.653 1.190 0.929 -0.351
RESID 22 (K): -2.646 0.090 0.897 1.484 2.189 0.426
RESID 23 (T): -4.626 0.689 2.820 0.778 1.414 -0.503
RESID 24 (W): 2.796 -0.551 1.339 2.041 1.552 -0.167
RESID 25 (A): -0.011 0.145 2.455 0.847 0.185 1.707
RESID 26 (E): -1.668 0.157 0.877 -0.821 1.134 -0.267
RESID 27 (S): 5.382 -0.194 -1.998 1.379 -0.616 0.161
RESID 28 (E): 3.604 0.178 0.972 0.797 -2.131 0.649
RESID 29 (R): 2.611 -0.034 1.259 0.705 -0.054 0.427
RESID 30 (N): 2.513 -0.196 2.348 2.832 0.818 -0.064
RESID 31 (C): -0.053 -0.500 1.620 -2.397 6.117 0.542
RESID 32 (S): 4.318 0.635 2.508 1.153 0.478 0.160
RESID 33 (G): 1.886 ----- 0.045 -0.555 ----- -0.360
RESID 34 (M): 0.976 -0.010 -0.960 1.125 1.918 -0.394
RESID 35 (G): -0.653 ----- -0.461 0.160 ----- -0.136
RESID 36 (A): 1.152 -0.131 -0.860 -0.528 2.774 0.436
RESID 37 (H): -2.444 0.094 0.319 -0.193 1.044 -0.199
RESID 38 (L): 1.687 0.224 1.137 0.490 1.700 1.531
RESID 39 (M): -4.654 -0.566 -0.287 2.687 1.909 -0.578
RESID 40 (T): 3.378 -0.900 -0.891 0.132 2.383 -1.705
RESID 41 (I): ----- -0.069 -1.119 -2.337 1.371 -----
RESID 42 (S): 0.535 0.122 0.506 0.903 -0.594 -0.206
RESID 43 (T): -4.674 0.009 -0.863 -0.856 0.905 -0.794
RESID 44 (E): -1.158 -0.672 -0.067 -1.088 0.050 0.206
RESID 45 (A): -1.570 -0.147 0.720 0.059 0.089 -0.056
RESID 46 (E): -0.171 -0.050 -0.881 -0.413 1.325 -0.293
RESID 47 (Q): 0.922 -0.104 -1.914 1.093 1.590 -0.576
RESID 48 (N): -2.257 -0.026 -0.057 -0.888 -0.870 0.611
RESID 49 (F): 0.532 -0.278 -0.102 -0.745 -1.160 -0.351
RESID 50 (I): -4.864 -0.410 0.183 -2.899 1.257 -0.863
RESID 51 (I): -0.700 -0.002 0.526 1.338 0.826 -0.383
RESID 52 (Q): -1.053 -0.190 -0.338 -0.141 0.069 -0.720
RESID 53 (F): -1.193 0.158 -1.029 -2.099 -0.513 -0.065
RESID 54 (L): -1.871 0.067 -0.918 -0.650 -0.186 -0.691
RESID 55 (D): 1.327 0.066 0.539 -0.987 -0.520 0.310
RESID 56 (R): 1.049 0.313 1.788 2.380 1.678 0.124
RESID 57 (R): 4.154 -0.081 0.976 1.293 -0.985 0.748
RESID 58 (L): -2.500 0.188 0.801 0.856 -0.215 0.743
RESID 59 (S): 2.256 0.304 0.265 0.234 -0.144 -0.031
RESID 60 (Y): -2.967 -0.714 -0.410 -0.186 1.915 -0.292
RESID 61 (F): 0.471 0.466 -0.147 0.088 1.370 0.370
RESID 62 (L): -6.845 0.100 1.957 -1.146 2.596 -0.667
RESID 63 (G): -2.847 ----- -0.690 2.984 ----- 0.089
RESID 64 (L): 2.537 -0.254 ----- 1.057 -0.037 -1.011
RESID 65 (R): 0.127 1.116 0.352 -0.174 2.090 -0.082
RESID 66 (D): 1.341 0.021 2.788 -0.450 -2.523 0.971
RESID 67 (E): -1.672 -0.352 -0.587 2.713 0.216 0.365
RESID 68 (N): -9.377 0.446 0.459 -0.752 1.207 -0.699
RESID 69 (A): 1.730 -0.326 -0.029 0.320 -0.139 -0.391
RESID 70 (K): -4.051 0.003 -0.167 -0.795 -0.502 -0.874
RESID 71 (G): ----- ----- 0.486 -0.122 ----- -----
RESID 72 (Q): 4.198 0.097 -1.413 0.138 0.625 -0.365
RESID 73 (W): -2.246 -0.562 -0.082 -1.621 -0.162 -1.197
RESID 74 (R): -0.494 -0.053 1.994 0.290 0.393 0.382
RESID 75 (W): 4.112 -0.315 1.680 -0.223 0.852 0.339
RESID 76 (V): ----- 0.436 0.440 1.178 2.566 -----
RESID 77 (D): 1.069 -0.949 -0.214 -0.977 -2.352 -0.204
RESID 78 (Q): -7.930 0.113 1.469 -0.744 -1.692 -0.146
RESID 79 (T): 1.244 -0.035 -0.076 -0.836 1.314 0.435
RESID 80 (P): ----- -0.145 0.710 0.785 -0.252 -----
RESID 81 (F): 1.805 -0.155 -0.582 -0.508 -0.045 0.118
RESID 82 (N): 2.376 0.166 -0.049 -2.964 0.599 0.453
RESID 83 (P): ----- -0.461 0.029 -0.872 0.468 -----
RESID 84 (R): -2.761 0.096 0.070 -0.596 -0.593 -0.373
RESID 85 (R): 3.214 0.300 -0.667 -1.267 0.580 -0.068
RESID 86 (V): -8.957 0.677 ----- -1.593 0.128 -0.269
RESID 87 (F): ----- -0.119 -1.013 0.199 -0.886 -----
RESID 88 (W): -1.853 0.193 2.535 -0.276 1.397 -1.146
RESID 89 (H): 2.248 -0.304 0.075 1.722 2.446 0.116
RESID 90 (K): -3.889 0.016 0.318 1.783 0.733 0.043
RESID 91 (N): -4.520 -0.056 -0.669 1.466 -1.114 0.268
RESID 92 (E): -5.675 -0.494 -1.979 -0.149 -0.087 -0.786
RESID 95 (N): ----- -0.450 1.954 0.621 -3.626 -----
RESID 96 (S): -1.702 -0.305 1.536 1.327 -1.619 -0.945
RESID 97 (Q): 0.681 -0.299 0.499 0.670 -1.869 -0.014
RESID 98 (G): -2.931 ----- -0.737 -0.578 ----- -1.171
RESID 99 (E): -5.419 -0.102 1.594 1.665 1.066 -0.573
RESID 100 (N): ----- -0.136 ----- 1.522 1.557 -----
RESID 101 (C): 4.052 0.624 ----- 2.366 12.656 0.579
RESID 102 (V): ----- 0.099 -0.409 1.355 2.517 -----
RESID 103 (V): -6.140 0.301 0.961 -1.016 0.368 -0.380
RESID 104 (L): -3.163 -0.065 0.775 0.368 2.661 0.246
RESID 105 (V): -4.991 0.263 0.272 1.592 0.296 0.209
RESID 106 (Y): 6.970 0.102 1.285 -0.323 0.587 1.194
RESID 107 (N): -0.083 -0.272 -0.848 0.684 -0.069 0.011
RESID 108 (Q): -3.807 -0.286 0.692 1.023 -0.607 -0.236
RESID 109 (D): -3.195 0.453 -0.449 0.053 -0.409 -0.082
RESID 110 (K): -0.292 -0.028 -0.377 1.008 0.792 0.164
RESID 111 (W): -2.710 0.078 -0.787 -1.422 0.891 -0.078
RESID 112 (A): -0.230 -0.629 -0.234 0.950 -5.453 -0.496
RESID 113 (W): -1.184 1.087 1.408 -0.263 2.357 0.159
RESID 114 (N): 0.514 0.206 1.089 -0.881 0.112 0.588
RESID 115 (D): -9.870 0.335 -1.346 -2.299 -1.423 -0.030
RESID 116 (V): -1.171 -0.060 -1.013 0.301 0.048 0.037
RESID 117 (P): ----- -0.100 ----- 0.398 0.860 -----
RESID 118 (C): ----- -0.056 -0.897 -2.373 17.721 -----
RESID 119 (N): 0.186 0.207 0.485 -0.263 -1.786 -0.095
RESID 120 (F): 1.654 -0.136 -1.295 1.466 -0.764 0.069
RESID 121 (E): -6.143 -0.243 0.147 -0.215 -0.165 -1.072
RESID 122 (A): 0.080 -0.025 2.158 0.343 -1.251 -0.551
RESID 123 (S): 0.845 -0.459 -2.230 2.924 -0.784 -0.355
RESID 124 (R): -7.420 0.549 -0.917 0.534 -2.226 0.046
RESID 125 (I): -5.430 -0.148 1.144 0.906 0.668 -1.414
RESID 126 (C): -4.588 0.270 0.431 -5.054 9.652 -0.833
RESID 127 (K): -4.707 0.165 -0.263 0.211 2.620 0.246
RESID 128 (I): 2.149 0.321 -0.568 1.553 3.541 -0.042
RESID 129 (P): ----- 0.462 0.417 0.391 0.057 -----
RESID 130 (G): 1.910 ----- 0.632 1.166 ----- 0.336
RESID 131 (T): -3.327 -0.347 -0.205 1.438 0.902 -0.105
RESID 132 (T): -2.180 0.360 0.196 -3.803 1.228 0.377
RESID 133 (L): 6.266 0.221 -0.245 -1.042 0.663 0.123
RESID 134 (N): 2.212 -0.039 -0.378 -1.535 -0.201 0.643
RESID 135 (A): -0.026 -0.471 2.091 2.710 1.911 -0.133
RESID 136 (E): -2.285 0.139 -0.822 -1.271 0.578 0.220
RESID 137 (N): 1.235 0.038 -0.525 -0.825 0.681 -0.050
RESID 138 (L): -0.639 0.132 0.553 -0.476 -0.042 0.274
RESID 139 (Y): 2.046 0.140 0.089 -0.962 -0.160 0.005
RESID 140 (F): 1.070 0.052 0.935 -0.696 -0.351 0.364
RESID 141 (Q): 1.855 -0.024 1.016 1.121 -0.362 0.295
DATA CS_STAT_INFO N RMS: 3.429 ppm Count: 122 Average Difference: 0.918 +/- 3.318 ppm
DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 143 Average Difference: -0.020 +/- 0.360 ppm
DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 131 Average Difference: -0.225 +/- 1.080 ppm
DATA CS_STAT_INFO CA RMS: 1.459 ppm Count: 136 Average Difference: -0.037 +/- 1.464 ppm
DATA CS_STAT_INFO CB RMS: 3.037 ppm Count: 130 Average Difference: -0.896 +/- 2.913 ppm
DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 122 Average Difference: 0.043 +/- 0.563 ppm
############################################################################
For conformer 19:
Atom Original Corrected SPARTA Difference
RESID 2 (V): HA 3.787 3.787 4.189 -0.402
RESID 2 (V): C 172.250 172.250 174.938 -2.688
RESID 2 (V): CA 61.294 61.294 62.761 -1.467
RESID 2 (V): CB 33.708 33.708 30.584 3.124
RESID 3 (C): N 121.988 121.988 126.040 -4.052
RESID 3 (C): HA 5.205 5.205 4.637 0.568
RESID 3 (C): C 171.993 171.993 172.320 -0.327
RESID 3 (C): CA 52.044 52.044 56.702 -4.658
RESID 3 (C): CB 39.461 39.461 30.785 8.676
RESID 3 (C): H 8.628 8.628 8.254 0.374
RESID 5 (I): HA 3.823 3.823 3.794 0.029
RESID 5 (I): C 176.622 176.622 175.601 1.021
RESID 5 (I): CA 63.300 63.300 62.061 1.239
RESID 5 (I): CB 38.044 38.044 38.606 -0.562
RESID 6 (D): N 117.894 117.894 122.727 -4.833
RESID 6 (D): HA 4.344 4.344 4.676 -0.332
RESID 6 (D): H 8.606 8.606 8.531 0.075
RESID 7 (W): N 120.564 120.564 122.365 -1.801
RESID 7 (W): HA 4.690 4.690 4.632 0.058
RESID 7 (W): C 176.415 176.415 176.768 -0.353
RESID 7 (W): CA 58.038 58.038 57.053 0.985
RESID 7 (W): CB 28.771 28.771 29.671 -0.900
RESID 7 (W): H 8.208 8.208 8.294 -0.086
RESID 8 (R): N 119.872 119.872 122.615 -2.743
RESID 8 (R): HA 4.686 4.686 4.319 0.367
RESID 8 (R): C 176.146 176.146 175.700 0.446
RESID 8 (R): CA 53.941 53.941 54.813 -0.872
RESID 8 (R): CB 31.563 31.563 29.529 2.034
RESID 8 (R): H 9.456 9.456 8.405 1.051
RESID 9 (A): N 127.265 127.265 131.072 -3.807
RESID 9 (A): HA 5.391 5.391 5.256 0.135
RESID 9 (A): C 176.927 176.927 176.376 0.551
RESID 9 (A): CA 52.010 52.010 51.060 0.950
RESID 9 (A): CB 22.663 22.663 19.850 2.813
RESID 9 (A): H 8.819 8.819 8.033 0.786
RESID 10 (F): N 120.450 120.450 126.858 -6.408
RESID 10 (F): HA 4.194 4.194 4.751 -0.557
RESID 10 (F): C 174.606 174.606 175.081 -0.475
RESID 10 (F): CA 58.526 58.526 57.179 1.347
RESID 10 (F): CB 40.861 40.861 41.467 -0.606
RESID 10 (F): H 8.202 8.202 9.208 -1.006
RESID 11 (Q): N 126.391 126.391 125.533 0.858
RESID 11 (Q): HA 3.461 3.461 3.606 -0.145
RESID 11 (Q): C 175.859 175.859 175.779 0.080
RESID 11 (Q): CA 57.252 57.252 57.856 -0.604
RESID 11 (Q): CB 25.962 25.962 27.337 -1.375
RESID 11 (Q): H 8.872 8.872 8.740 0.132
RESID 12 (S): N 113.087 113.087 114.713 -1.626
RESID 12 (S): HA 4.252 4.252 4.529 -0.277
RESID 12 (S): C 173.339 173.339 172.265 1.074
RESID 12 (S): CA 59.795 59.795 58.231 1.564
RESID 12 (S): CB 62.943 62.943 64.279 -1.336
RESID 12 (S): H 8.189 8.189 8.196 -0.007
RESID 13 (N): N 118.336 118.336 118.944 -0.608
RESID 13 (N): HA 5.256 5.256 5.144 0.112
RESID 13 (N): C 174.330 174.330 173.360 0.970
RESID 13 (N): CA 52.342 52.342 52.524 -0.182
RESID 13 (N): CB 43.458 43.458 42.515 0.943
RESID 13 (N): H 8.242 8.242 7.770 0.472
RESID 14 (C): N 118.315 118.315 119.030 -0.715
RESID 14 (C): HA 5.861 5.861 5.154 0.707
RESID 14 (C): C 174.314 174.314 174.065 0.249
RESID 14 (C): CA 53.685 53.685 58.445 -4.760
RESID 14 (C): CB 44.019 44.019 27.758 16.262
RESID 14 (C): H 8.592 8.592 9.018 -0.426
RESID 15 (Y): N 121.588 121.588 121.695 -0.107
RESID 15 (Y): HA 5.777 5.777 5.513 0.264
RESID 15 (Y): C 176.333 176.333 174.238 2.095
RESID 15 (Y): CA 57.616 57.616 55.859 1.757
RESID 15 (Y): CB 44.583 44.583 41.718 2.865
RESID 15 (Y): H 9.947 9.947 9.320 0.627
RESID 16 (F): N 121.989 121.989 122.053 -0.064
RESID 16 (F): HA 4.911 4.911 4.675 0.236
RESID 16 (F): C 172.937 172.937 172.799 0.138
RESID 16 (F): CA 53.398 53.398 54.285 -0.887
RESID 16 (F): CB 40.070 40.070 42.050 -1.980
RESID 16 (F): H 8.717 8.717 9.203 -0.486
RESID 17 (P): HA 5.116 5.116 4.619 0.497
RESID 17 (P): C 175.445 175.445 175.255 0.190
RESID 17 (P): CA 61.488 61.488 61.976 -0.488
RESID 17 (P): CB 31.991 31.991 31.548 0.443
RESID 18 (L): N 126.062 126.062 122.188 3.874
RESID 18 (L): HA 4.681 4.681 4.895 -0.214
RESID 18 (L): C 177.391 177.391 176.843 0.548
RESID 18 (L): CA 55.360 55.360 53.426 1.934
RESID 18 (L): CB 45.482 45.482 44.726 0.756
RESID 18 (L): H 9.054 9.054 8.559 0.495
RESID 19 (T): N 109.256 109.256 111.148 -1.892
RESID 19 (T): HA 4.612 4.612 4.333 0.279
RESID 19 (T): C 175.613 175.613 174.689 0.924
RESID 19 (T): CA 62.236 62.236 61.666 0.570
RESID 19 (T): CB 69.530 69.530 68.843 0.687
RESID 19 (T): H 8.303 8.303 8.543 -0.240
RESID 20 (D): N 121.645 121.645 122.089 -0.444
RESID 20 (D): HA 4.457 4.457 4.599 -0.142
RESID 20 (D): C 174.684 174.684 176.040 -1.356
RESID 20 (D): CA 53.118 53.118 55.421 -2.303
RESID 20 (D): CB 40.069 40.069 41.299 -1.230
RESID 20 (D): H 8.834 8.834 8.006 0.828
RESID 21 (N): N 118.648 118.648 119.587 -0.939
RESID 21 (N): HA 4.646 4.646 4.988 -0.342
RESID 21 (N): C 176.542 176.542 174.409 2.133
RESID 21 (N): CA 53.452 53.452 52.449 1.003
RESID 21 (N): CB 39.453 39.453 38.828 0.625
RESID 21 (N): H 8.113 8.113 8.503 -0.390
RESID 22 (K): N 122.470 122.470 124.440 -1.970
RESID 22 (K): HA 4.856 4.856 4.991 -0.135
RESID 22 (K): C 176.711 176.711 176.477 0.234
RESID 22 (K): CA 55.665 55.665 53.476 2.189
RESID 22 (K): CB 39.539 39.539 37.133 2.406
RESID 22 (K): H 8.794 8.794 8.491 0.303
RESID 23 (T): N 109.009 109.009 113.792 -4.783
RESID 23 (T): HA 5.647 5.647 4.319 1.328
RESID 23 (T): C 178.411 178.411 175.306 3.105
RESID 23 (T): CA 61.773 61.773 60.943 0.830
RESID 23 (T): CB 71.820 71.820 69.697 2.123
RESID 23 (T): H 8.250 8.250 8.144 0.106
RESID 24 (W): N 126.345 126.345 122.916 3.429
RESID 24 (W): HA 3.030 3.030 3.488 -0.458
RESID 24 (W): C 178.204 178.204 177.958 0.246
RESID 24 (W): CA 64.581 64.581 62.037 2.544
RESID 24 (W): CB 30.654 30.654 29.375 1.279
RESID 24 (W): H 8.279 8.279 7.446 0.833
RESID 25 (A): N 119.965 119.965 119.404 0.561
RESID 25 (A): HA 3.948 3.948 4.137 -0.189
RESID 25 (A): C 182.089 182.089 179.802 2.287
RESID 25 (A): CA 55.890 55.890 55.068 0.822
RESID 25 (A): CB 18.255 18.255 18.317 -0.062
RESID 25 (A): H 9.634 9.634 8.529 1.105
RESID 26 (E): N 116.492 116.492 117.933 -1.441
RESID 26 (E): HA 4.063 4.063 3.986 0.077
RESID 26 (E): C 179.756 179.756 179.193 0.563
RESID 26 (E): CA 58.295 58.295 59.065 -0.770
RESID 26 (E): CB 30.483 30.483 29.590 0.893
RESID 26 (E): H 7.392 7.392 7.748 -0.356
RESID 27 (S): N 121.197 121.197 115.342 5.855
RESID 27 (S): HA 3.855 3.855 4.065 -0.210
RESID 27 (S): C 174.299 174.299 176.294 -1.995
RESID 27 (S): CA 63.344 63.344 62.319 1.025
RESID 27 (S): CB 62.329 62.329 62.561 -0.232
RESID 27 (S): H 8.596 8.596 8.485 0.111
RESID 28 (E): N 124.173 124.173 121.786 2.387
RESID 28 (E): HA 4.268 4.268 3.864 0.404
RESID 28 (E): C 178.856 178.856 178.280 0.576
RESID 28 (E): CA 58.199 58.199 58.710 -0.511
RESID 28 (E): CB 26.900 26.900 29.098 -2.198
RESID 28 (E): H 8.133 8.133 7.489 0.644
RESID 29 (R): N 120.498 120.498 116.502 3.996
RESID 29 (R): HA 4.043 4.043 4.205 -0.162
RESID 29 (R): C 179.339 179.339 178.137 1.202
RESID 29 (R): CA 59.691 59.691 56.772 2.919
RESID 29 (R): CB 30.235 30.235 29.818 0.417
RESID 29 (R): H 7.962 7.962 7.551 0.411
RESID 30 (N): N 119.000 119.000 117.272 1.728
RESID 30 (N): HA 4.447 4.447 4.665 -0.218
RESID 30 (N): C 178.153 178.153 176.184 1.969
RESID 30 (N): CA 57.650 57.650 54.800 2.849
RESID 30 (N): CB 40.436 40.436 39.639 0.797
RESID 30 (N): H 7.960 7.960 8.021 -0.061
RESID 31 (C): N 116.301 116.301 117.400 -1.099
RESID 31 (C): HA 4.481 4.481 4.852 -0.371
RESID 31 (C): C 178.072 178.072 176.361 1.711
RESID 31 (C): CA 56.410 56.410 59.760 -3.350
RESID 31 (C): CB 34.709 34.709 28.372 6.337
RESID 31 (C): H 8.477 8.477 8.085 0.392
RESID 32 (S): N 119.834 119.834 115.730 4.104
RESID 32 (S): HA 4.700 4.700 4.444 0.256
RESID 32 (S): C 179.062 179.062 176.557 2.505
RESID 32 (S): CA 61.663 61.663 60.865 0.798
RESID 32 (S): CB 62.655 62.655 60.920 1.735
RESID 32 (S): H 9.206 9.206 8.964 0.242
RESID 33 (G): N 111.632 111.632 112.112 -0.480
RESID 33 (G): C 174.861 174.861 175.348 -0.487
RESID 33 (G): CA 46.667 46.667 47.892 -1.225
RESID 33 (G): H 8.053 8.053 8.432 -0.379
RESID 34 (M): N 116.998 116.998 117.692 -0.694
RESID 34 (M): HA 4.596 4.596 4.718 -0.122
RESID 34 (M): C 175.356 175.356 175.776 -0.420
RESID 34 (M): CA 54.887 54.887 53.560 1.327
RESID 34 (M): CB 33.959 33.959 31.602 2.357
RESID 34 (M): H 7.441 7.441 7.528 -0.087
RESID 35 (G): N 106.474 106.474 109.313 -2.839
RESID 35 (G): C 173.112 173.112 172.896 0.216
RESID 35 (G): CA 45.401 45.401 45.025 0.376
RESID 35 (G): H 7.807 7.807 8.205 -0.398
RESID 36 (A): N 121.833 121.833 119.983 1.850
RESID 36 (A): HA 4.702 4.702 4.662 0.040
RESID 36 (A): C 174.285 174.285 174.971 -0.686
RESID 36 (A): CA 49.721 49.721 51.232 -1.511
RESID 36 (A): CB 24.662 24.662 21.840 2.822
RESID 36 (A): H 7.693 7.693 7.163 0.530
RESID 37 (H): N 111.683 111.683 116.477 -4.794
RESID 37 (H): HA 5.131 5.131 5.163 -0.032
RESID 37 (H): C 175.351 175.351 173.855 1.496
RESID 37 (H): CA 54.573 54.573 55.975 -1.402
RESID 37 (H): CB 34.971 34.971 34.756 0.215
RESID 37 (H): H 8.078 8.078 8.678 -0.600
RESID 38 (L): N 123.260 123.260 122.716 0.544
RESID 38 (L): HA 4.773 4.773 4.403 0.370
RESID 38 (L): C 179.180 179.180 176.189 2.991
RESID 38 (L): CA 56.366 56.366 55.602 0.764
RESID 38 (L): CB 43.656 43.656 43.041 0.615
RESID 38 (L): H 9.964 9.964 8.781 1.183
RESID 39 (M): N 119.511 119.511 125.588 -6.077
RESID 39 (M): HA 3.855 3.855 4.472 -0.617
RESID 39 (M): C 174.874 174.874 175.092 -0.218
RESID 39 (M): CA 58.789 58.789 56.559 2.229
RESID 39 (M): CB 34.405 34.405 32.572 1.833
RESID 39 (M): H 8.409 8.409 8.277 0.132
RESID 40 (T): N 123.771 123.771 122.218 1.553
RESID 40 (T): HA 4.013 4.013 4.915 -0.902
RESID 40 (T): C 172.936 172.936 173.445 -0.509
RESID 40 (T): CA 59.869 59.869 59.201 0.668
RESID 40 (T): CB 70.587 70.587 69.732 0.855
RESID 40 (T): H 6.822 6.822 8.476 -1.654
RESID 41 (I): HA 4.249 4.249 4.305 -0.056
RESID 41 (I): C 174.349 174.349 175.984 -1.635
RESID 41 (I): CA 59.757 59.757 62.642 -2.885
RESID 41 (I): CB 38.571 38.571 37.644 0.927
RESID 42 (S): N 122.113 122.113 122.446 -0.333
RESID 42 (S): HA 4.647 4.647 4.399 0.248
RESID 42 (S): C 174.502 174.502 174.404 0.098
RESID 42 (S): CA 59.768 59.768 59.393 0.375
RESID 42 (S): CB 64.720 64.720 65.067 -0.347
RESID 42 (S): H 9.230 9.230 9.615 -0.385
RESID 43 (T): N 108.516 108.516 112.703 -4.187
RESID 43 (T): HA 4.807 4.807 4.779 0.028
RESID 43 (T): C 173.812 173.812 174.807 -0.995
RESID 43 (T): CA 59.249 59.249 60.254 -1.005
RESID 43 (T): CB 73.128 73.128 72.086 1.042
RESID 43 (T): H 7.559 7.559 8.132 -0.573
RESID 44 (E): N 123.057 123.057 123.741 -0.684
RESID 44 (E): HA 3.449 3.449 4.285 -0.836
RESID 44 (E): C 178.262 178.262 178.272 -0.010
RESID 44 (E): CA 59.329 59.329 60.241 -0.912
RESID 44 (E): CB 29.442 29.442 29.445 -0.003
RESID 44 (E): H 9.377 9.377 9.176 0.201
RESID 45 (A): N 119.910 119.910 121.170 -1.260
RESID 45 (A): HA 4.050 4.050 4.202 -0.152
RESID 45 (A): C 180.096 180.096 179.558 0.538
RESID 45 (A): CA 55.180 55.180 55.383 -0.203
RESID 45 (A): CB 18.267 18.267 18.373 -0.107
RESID 45 (A): H 8.328 8.328 8.542 -0.214
RESID 46 (E): N 118.861 118.861 119.490 -0.629
RESID 46 (E): HA 3.612 3.612 3.766 -0.154
RESID 46 (E): C 177.452 177.452 178.291 -0.839
RESID 46 (E): CA 59.284 59.284 59.704 -0.420
RESID 46 (E): CB 30.513 30.513 29.308 1.205
RESID 46 (E): H 7.852 7.852 7.778 0.074
RESID 47 (Q): N 119.473 119.473 118.905 0.568
RESID 47 (Q): HA 3.687 3.687 3.855 -0.168
RESID 47 (Q): C 176.429 176.429 178.013 -1.584
RESID 47 (Q): CA 59.908 59.908 58.981 0.927
RESID 47 (Q): CB 29.976 29.976 28.102 1.874
RESID 47 (Q): H 7.054 7.054 7.753 -0.699
RESID 48 (N): N 115.182 115.182 117.076 -1.894
RESID 48 (N): HA 4.213 4.213 4.271 -0.058
RESID 48 (N): C 176.986 176.986 177.174 -0.188
RESID 48 (N): CA 55.029 55.029 55.854 -0.825
RESID 48 (N): CB 37.558 37.558 38.531 -0.973
RESID 48 (N): H 8.416 8.416 7.738 0.678
RESID 49 (F): N 118.413 118.413 118.330 0.083
RESID 49 (F): HA 3.979 3.979 4.195 -0.216
RESID 49 (F): C 177.254 177.254 177.349 -0.095
RESID 49 (F): CA 60.162 60.162 60.743 -0.581
RESID 49 (F): CB 38.083 38.083 39.055 -0.972
RESID 49 (F): H 7.473 7.473 7.752 -0.279
RESID 50 (I): N 117.601 117.601 122.684 -5.083
RESID 50 (I): HA 3.541 3.541 3.810 -0.269
RESID 50 (I): C 176.891 176.891 176.801 0.090
RESID 50 (I): CA 59.652 59.652 63.302 -3.650
RESID 50 (I): CB 39.209 39.209 37.883 1.327
RESID 50 (I): H 7.020 7.020 8.394 -1.374
RESID 51 (I): N 114.824 114.824 115.249 -0.425
RESID 51 (I): HA 2.893 2.893 2.831 0.062
RESID 51 (I): C 177.092 177.092 176.777 0.315
RESID 51 (I): CA 64.204 64.204 63.021 1.183
RESID 51 (I): CB 36.920 36.920 36.364 0.556
RESID 51 (I): H 7.216 7.216 7.264 -0.048
RESID 52 (Q): N 116.767 116.767 118.649 -1.882
RESID 52 (Q): HA 3.770 3.770 3.909 -0.139
RESID 52 (Q): C 176.442 176.442 178.371 -1.929
RESID 52 (Q): CA 57.270 57.270 58.069 -0.799
RESID 52 (Q): CB 29.020 29.020 28.636 0.385
RESID 52 (Q): H 6.416 6.416 7.529 -1.113
RESID 53 (F): N 115.400 115.400 118.954 -3.554
RESID 53 (F): HA 4.577 4.577 4.326 0.251
RESID 53 (F): C 174.993 174.993 176.411 -1.418
RESID 53 (F): CA 56.895 56.895 59.316 -2.421
RESID 53 (F): CB 39.533 39.533 39.266 0.267
RESID 53 (F): H 7.216 7.216 7.386 -0.170
RESID 54 (L): N 118.096 118.096 120.140 -2.044
RESID 54 (L): HA 4.091 4.091 3.989 0.102
RESID 54 (L): C 175.467 175.467 177.485 -2.018
RESID 54 (L): CA 53.571 53.571 54.947 -1.376
RESID 54 (L): CB 41.707 41.707 41.640 0.067
RESID 54 (L): H 6.668 6.668 7.346 -0.678
RESID 55 (D): N 123.723 123.723 120.570 3.153
RESID 55 (D): HA 4.815 4.815 4.586 0.229
RESID 55 (D): C 177.896 177.896 177.395 0.501
RESID 55 (D): CA 53.098 53.098 56.109 -3.011
RESID 55 (D): CB 42.662 42.662 41.383 1.279
RESID 55 (D): H 8.687 8.687 9.155 -0.468
RESID 56 (R): N 124.370 124.370 116.688 7.682
RESID 56 (R): HA 4.310 4.310 3.801 0.509
RESID 56 (R): C 178.201 178.201 176.927 1.274
RESID 56 (R): CA 58.958 58.958 59.290 -0.332
RESID 56 (R): CB 30.578 30.578 28.211 2.367
RESID 56 (R): H 8.758 8.758 9.078 -0.320
RESID 57 (R): N 120.411 120.411 121.086 -0.675
RESID 57 (R): HA 4.294 4.294 4.015 0.279
RESID 57 (R): C 177.064 177.064 176.059 1.005
RESID 57 (R): CA 57.532 57.532 58.418 -0.886
RESID 57 (R): CB 30.692 30.692 30.365 0.327
RESID 57 (R): H 9.150 9.150 8.168 0.982
RESID 58 (L): N 119.445 119.445 120.112 -0.667
RESID 58 (L): HA 4.704 4.704 4.433 0.271
RESID 58 (L): C 176.450 176.450 175.904 0.546
RESID 58 (L): CA 54.279 54.279 54.299 -0.020
RESID 58 (L): CB 43.258 43.258 42.793 0.465
RESID 58 (L): H 8.328 8.328 7.611 0.717
RESID 59 (S): N 116.536 116.536 116.929 -0.393
RESID 59 (S): HA 5.505 5.505 5.064 0.441
RESID 59 (S): C 173.263 173.263 173.341 -0.078
RESID 59 (S): CA 57.199 57.199 57.173 0.026
RESID 59 (S): CB 65.064 65.064 64.141 0.923
RESID 59 (S): H 8.470 8.470 8.359 0.111
RESID 60 (Y): N 120.274 120.274 122.716 -2.442
RESID 60 (Y): HA 4.277 4.277 5.049 -0.772
RESID 60 (Y): C 175.560 175.560 175.916 -0.356
RESID 60 (Y): CA 56.472 56.472 56.572 -0.100
RESID 60 (Y): CB 41.507 41.507 40.146 1.361
RESID 60 (Y): H 8.897 8.897 9.274 -0.377
RESID 61 (F): N 123.635 123.635 124.198 -0.563
RESID 61 (F): HA 5.288 5.288 4.574 0.714
RESID 61 (F): C 175.433 175.433 174.974 0.459
RESID 61 (F): CA 61.075 61.075 60.744 0.331
RESID 61 (F): CB 40.869 40.869 38.971 1.898
RESID 61 (F): H 9.521 9.521 9.102 0.419
RESID 62 (L): N 114.382 114.382 120.015 -5.633
RESID 62 (L): HA 5.073 5.073 4.683 0.390
RESID 62 (L): C 179.521 179.521 176.271 3.250
RESID 62 (L): CA 51.783 51.783 54.252 -2.469
RESID 62 (L): CB 46.276 46.276 43.677 2.599
RESID 62 (L): H 8.394 8.394 8.006 0.388
RESID 63 (G): N 106.675 106.675 107.219 -0.544
RESID 63 (G): C 172.404 172.404 173.389 -0.985
RESID 63 (G): CA 48.393 48.393 45.577 2.816
RESID 63 (G): H 9.253 9.253 8.823 0.430
RESID 64 (L): N 124.754 124.754 123.968 0.786
RESID 64 (L): HA 4.584 4.584 4.533 0.051
RESID 64 (L): CA 54.302 54.302 53.430 0.872
RESID 64 (L): CB 43.272 43.272 42.441 0.831
RESID 64 (L): H 6.840 6.840 7.707 -0.867
RESID 65 (R): N 124.476 124.476 121.599 2.877
RESID 65 (R): HA 5.160 5.160 4.078 1.082
RESID 65 (R): C 174.245 174.245 174.970 -0.725
RESID 65 (R): CA 54.904 54.904 55.431 -0.527
RESID 65 (R): CB 34.531 34.531 30.663 3.868
RESID 65 (R): H 8.218 8.218 8.328 -0.110
RESID 66 (D): N 126.754 126.754 129.172 -2.418
RESID 66 (D): HA 4.429 4.429 5.095 -0.666
RESID 66 (D): C 176.516 176.516 174.357 2.159
RESID 66 (D): CA 51.854 51.854 54.327 -2.473
RESID 66 (D): CB 39.768 39.768 40.489 -0.721
RESID 66 (D): H 8.756 8.756 8.469 0.287
RESID 67 (E): N 123.390 123.390 122.292 1.098
RESID 67 (E): HA 3.776 3.776 4.355 -0.579
RESID 67 (E): C 175.648 175.648 176.089 -0.441
RESID 67 (E): CA 58.848 58.848 55.138 3.710
RESID 67 (E): CB 30.316 30.316 31.843 -1.527
RESID 67 (E): H 8.488 8.488 7.583 0.905
RESID 68 (N): N 114.882 114.882 124.794 -9.912
RESID 68 (N): HA 4.664 4.664 4.272 0.392
RESID 68 (N): C 174.482 174.482 174.457 0.025
RESID 68 (N): CA 52.914 52.914 54.163 -1.249
RESID 68 (N): CB 39.412 39.412 38.423 0.989
RESID 68 (N): H 8.336 8.336 8.962 -0.626
RESID 69 (A): N 118.915 118.915 117.213 1.702
RESID 69 (A): HA 3.874 3.874 3.886 -0.012
RESID 69 (A): C 177.082 177.082 176.733 0.349
RESID 69 (A): CA 53.632 53.632 53.151 0.481
RESID 69 (A): CB 17.171 17.171 17.261 -0.090
RESID 69 (A): H 7.444 7.444 7.641 -0.197
RESID 70 (K): N 117.439 117.439 118.891 -1.452
RESID 70 (K): HA 4.318 4.318 3.976 0.342
RESID 70 (K): C 177.726 177.726 177.020 0.706
RESID 70 (K): CA 55.423 55.423 56.157 -0.734
RESID 70 (K): CB 32.736 32.736 32.612 0.124
RESID 70 (K): H 7.925 7.925 7.190 0.735
RESID 71 (G): C 175.127 175.127 174.158 0.969
RESID 71 (G): CA 45.674 45.674 45.125 0.549
RESID 72 (Q): N 124.084 124.084 119.249 4.835
RESID 72 (Q): HA 4.391 4.391 4.171 0.220
RESID 72 (Q): C 174.283 174.283 175.103 -0.820
RESID 72 (Q): CA 53.157 53.157 54.371 -1.214
RESID 72 (Q): CB 27.633 27.633 26.566 1.067
RESID 72 (Q): H 7.749 7.749 7.618 0.131
RESID 73 (W): N 121.803 121.803 124.747 -2.944
RESID 73 (W): HA 3.905 3.905 4.457 -0.552
RESID 73 (W): C 175.776 175.776 176.022 -0.246
RESID 73 (W): CA 56.821 56.821 57.286 -0.465
RESID 73 (W): CB 28.876 28.876 29.940 -1.064
RESID 73 (W): H 6.599 6.599 7.586 -0.987
RESID 74 (R): N 119.549 119.549 122.474 -2.925
RESID 74 (R): HA 4.706 4.706 4.660 0.046
RESID 74 (R): C 176.980 176.980 174.976 2.004
RESID 74 (R): CA 54.333 54.333 55.396 -1.063
RESID 74 (R): CB 34.623 34.623 34.158 0.465
RESID 74 (R): H 8.443 8.443 8.416 0.027
RESID 75 (W): N 125.690 125.690 123.092 2.598
RESID 75 (W): HA 5.427 5.427 4.691 0.736
RESID 75 (W): C 180.474 180.474 177.122 3.352
RESID 75 (W): CA 55.766 55.766 59.126 -3.360
RESID 75 (W): CB 31.030 31.030 30.078 0.952
RESID 75 (W): H 9.052 9.052 9.165 -0.113
RESID 76 (V): HA 4.278 4.278 4.313 -0.035
RESID 76 (V): C 175.431 175.431 175.280 0.151
RESID 76 (V): CA 64.564 64.564 64.263 0.301
RESID 76 (V): CB 32.369 32.369 32.645 -0.276
RESID 77 (D): N 119.941 119.941 115.594 4.347
RESID 77 (D): HA 3.978 3.978 4.745 -0.767
RESID 77 (D): C 176.293 176.293 175.637 0.656
RESID 77 (D): CA 52.759 52.759 53.868 -1.109
RESID 77 (D): CB 40.410 40.410 41.120 -0.710
RESID 77 (D): H 8.004 8.004 8.141 -0.137
RESID 78 (Q): N 109.962 109.962 124.011 -14.049
RESID 78 (Q): HA 4.125 4.125 3.927 0.198
RESID 78 (Q): C 176.387 176.387 176.051 0.336
RESID 78 (Q): CA 57.792 57.792 58.018 -0.226
RESID 78 (Q): CB 26.101 26.101 27.896 -1.795
RESID 78 (Q): H 8.124 8.124 8.929 -0.805
RESID 79 (T): N 121.656 121.656 119.687 1.969
RESID 79 (T): HA 4.250 4.250 4.237 0.013
RESID 79 (T): C 172.901 172.901 173.186 -0.285
RESID 79 (T): CA 63.165 63.165 63.954 -0.789
RESID 79 (T): CB 69.427 69.427 67.788 1.639
RESID 79 (T): H 8.172 8.172 8.295 -0.123
RESID 80 (P): HA 4.522 4.522 4.681 -0.159
RESID 80 (P): C 176.940 176.940 176.261 0.679
RESID 80 (P): CA 63.688 63.688 62.806 0.882
RESID 80 (P): CB 32.187 32.187 32.474 -0.287
RESID 81 (F): N 125.403 125.403 122.291 3.112
RESID 81 (F): HA 4.909 4.909 4.367 0.542
RESID 81 (F): C 174.853 174.853 174.779 0.074
RESID 81 (F): CA 58.353 58.353 59.615 -1.262
RESID 81 (F): CB 40.019 40.019 39.754 0.265
RESID 81 (F): H 9.015 9.015 8.205 0.810
RESID 82 (N): N 129.264 129.264 126.843 2.421
RESID 82 (N): HA 5.055 5.055 4.916 0.139
RESID 82 (N): C 173.643 173.643 173.281 0.362
RESID 82 (N): CA 48.803 48.803 50.282 -1.479
RESID 82 (N): CB 39.495 39.495 40.030 -0.535
RESID 82 (N): H 8.985 8.985 7.915 1.070
RESID 83 (P): HA 4.003 4.003 4.402 -0.399
RESID 83 (P): C 177.123 177.123 177.130 -0.007
RESID 83 (P): CA 63.785 63.785 64.562 -0.777
RESID 83 (P): CB 32.514 32.514 32.332 0.182
RESID 84 (R): N 114.801 114.801 116.268 -1.467
RESID 84 (R): HA 4.323 4.323 4.252 0.071
RESID 84 (R): C 176.890 176.890 176.851 0.039
RESID 84 (R): CA 56.003 56.003 57.188 -1.185
RESID 84 (R): CB 30.158 30.158 31.502 -1.343
RESID 84 (R): H 7.697 7.697 7.754 -0.057
RESID 85 (R): N 123.958 123.958 118.524 5.434
RESID 85 (R): HA 4.305 4.305 3.757 0.548
RESID 85 (R): C 173.017 173.017 174.725 -1.708
RESID 85 (R): CA 53.809 53.809 55.287 -1.478
RESID 85 (R): CB 30.040 30.040 30.220 -0.180
RESID 85 (R): H 7.596 7.596 8.123 -0.527
RESID 86 (V): N 110.039 110.039 121.273 -11.234
RESID 86 (V): HA 3.799 3.799 3.851 -0.052
RESID 86 (V): CA 58.266 58.266 60.825 -2.559
RESID 86 (V): CB 34.226 34.226 31.651 2.575
RESID 86 (V): H 6.570 6.570 7.120 -0.550
RESID 87 (F): HA 4.322 4.322 4.325 -0.003
RESID 87 (F): C 173.471 173.471 174.718 -1.247
RESID 87 (F): CA 55.377 55.377 56.240 -0.863
RESID 87 (F): CB 37.384 37.384 36.004 1.380
RESID 88 (W): N 118.538 118.538 122.020 -3.482
RESID 88 (W): HA 4.802 4.802 4.546 0.256
RESID 88 (W): C 179.297 179.297 177.388 1.909
RESID 88 (W): CA 57.237 57.237 57.276 -0.039
RESID 88 (W): CB 31.550 31.550 30.346 1.204
RESID 88 (W): H 6.633 6.633 7.873 -1.240
RESID 89 (H): N 122.693 122.693 123.942 -1.249
RESID 89 (H): HA 4.371 4.371 4.766 -0.395
RESID 89 (H): C 175.621 175.621 175.489 0.132
RESID 89 (H): CA 58.121 58.121 54.872 3.249
RESID 89 (H): CB 32.712 32.712 27.885 4.827
RESID 89 (H): H 9.473 9.473 8.831 0.642
RESID 90 (K): N 120.826 120.826 121.144 -0.318
RESID 90 (K): HA 4.111 4.111 3.996 0.115
RESID 90 (K): C 177.228 177.228 176.835 0.393
RESID 90 (K): CA 58.242 58.242 59.295 -1.053
RESID 90 (K): CB 32.482 32.482 30.740 1.742
RESID 90 (K): H 8.741 8.741 8.168 0.573
RESID 91 (N): N 117.166 117.166 120.217 -3.051
RESID 91 (N): HA 4.316 4.316 4.779 -0.463
RESID 91 (N): C 173.391 173.391 174.627 -1.236
RESID 91 (N): CA 55.335 55.335 53.393 1.942
RESID 91 (N): CB 37.385 37.385 39.387 -2.002
RESID 91 (N): H 8.906 8.906 8.453 0.453
RESID 92 (E): N 116.991 116.991 121.906 -4.915
RESID 92 (E): HA 4.287 4.287 4.813 -0.526
RESID 92 (E): C 173.188 173.188 174.364 -1.176
RESID 92 (E): CA 53.271 53.271 53.668 -0.397
RESID 92 (E): CB 30.454 30.454 30.126 0.328
RESID 92 (E): H 7.738 7.738 7.878 -0.140
RESID 95 (N): HA 4.644 4.644 4.885 -0.241
RESID 95 (N): C 175.699 175.699 174.278 1.421
RESID 95 (N): CA 53.459 53.459 52.100 1.359
RESID 95 (N): CB 38.725 38.725 41.143 -2.418
RESID 96 (S): N 116.489 116.489 114.191 2.298
RESID 96 (S): HA 4.405 4.405 4.239 0.166
RESID 96 (S): C 174.831 174.831 173.781 1.050
RESID 96 (S): CA 58.753 58.753 59.521 -0.768
RESID 96 (S): CB 64.216 64.216 62.943 1.273
RESID 96 (S): H 8.118 8.118 8.503 -0.385
RESID 97 (Q): N 121.023 121.023 120.449 0.574
RESID 97 (Q): HA 4.252 4.252 4.592 -0.340
RESID 97 (Q): C 176.063 176.063 175.518 0.545
RESID 97 (Q): CA 55.957 55.957 55.240 0.717
RESID 97 (Q): CB 29.528 29.528 29.954 -0.426
RESID 97 (Q): H 8.371 8.371 8.768 -0.397
RESID 98 (G): N 110.498 110.498 107.753 2.745
RESID 98 (G): C 172.460 172.460 173.521 -1.061
RESID 98 (G): CA 44.936 44.936 45.658 -0.722
RESID 98 (G): H 8.080 8.080 7.612 0.468
RESID 99 (E): N 119.919 119.919 124.223 -4.304
RESID 99 (E): HA 4.271 4.271 4.616 -0.345
RESID 99 (E): C 176.605 176.605 175.367 1.238
RESID 99 (E): CA 56.508 56.508 55.735 0.773
RESID 99 (E): CB 29.469 29.469 29.630 -0.161
RESID 99 (E): H 8.004 8.004 8.017 -0.013
RESID 100 (N): HA 5.280 5.280 5.048 0.232
RESID 100 (N): CA 53.381 53.381 51.902 1.479
RESID 100 (N): CB 41.917 41.917 39.133 2.784
RESID 101 (C): N 121.118 121.118 121.257 -0.139
RESID 101 (C): HA 5.490 5.490 4.534 0.956
RESID 101 (C): CA 59.338 59.338 60.559 -1.221
RESID 101 (C): CB 43.778 43.778 26.059 17.719
RESID 101 (C): H 9.707 9.707 7.984 1.723
RESID 102 (V): HA 5.186 5.186 5.370 -0.184
RESID 102 (V): C 175.530 175.530 175.591 -0.061
RESID 102 (V): CA 63.033 63.033 60.758 2.275
RESID 102 (V): CB 35.154 35.154 32.375 2.779
RESID 103 (V): N 115.890 115.890 117.608 -1.718
RESID 103 (V): HA 5.348 5.348 4.891 0.457
RESID 103 (V): C 175.136 175.136 174.388 0.748
RESID 103 (V): CA 57.737 57.737 58.937 -1.200
RESID 103 (V): CB 35.134 35.134 35.638 -0.504
RESID 103 (V): H 8.698 8.698 8.326 0.372
RESID 104 (L): N 124.477 124.477 125.964 -1.487
RESID 104 (L): HA 4.976 4.976 5.252 -0.276
RESID 104 (L): C 176.248 176.248 175.480 0.768
RESID 104 (L): CA 54.993 54.993 54.865 0.128
RESID 104 (L): CB 44.842 44.842 42.476 2.366
RESID 104 (L): H 9.453 9.453 9.179 0.274
RESID 105 (V): N 123.109 123.109 126.991 -3.882
RESID 105 (V): HA 5.015 5.015 4.805 0.210
RESID 105 (V): C 173.635 173.635 173.413 0.222
RESID 105 (V): CA 61.233 61.233 59.350 1.883
RESID 105 (V): CB 36.634 36.634 36.078 0.556
RESID 105 (V): H 9.477 9.477 9.087 0.390
RESID 106 (Y): N 136.491 136.491 127.182 9.309
RESID 106 (Y): HA 4.465 4.465 4.227 0.238
RESID 106 (Y): C 175.009 175.009 173.818 1.191
RESID 106 (Y): CA 57.049 57.049 58.031 -0.982
RESID 106 (Y): CB 37.951 37.951 37.573 0.378
RESID 106 (Y): H 9.509 9.509 8.145 1.364
RESID 107 (N): N 124.433 124.433 123.734 0.699
RESID 107 (N): HA 4.550 4.550 4.937 -0.387
RESID 107 (N): C 173.919 173.919 174.651 -0.732
RESID 107 (N): CA 52.609 52.609 51.848 0.761
RESID 107 (N): CB 41.010 41.010 41.159 -0.149
RESID 107 (N): H 8.329 8.329 8.504 -0.175
RESID 108 (Q): N 119.681 119.681 121.259 -1.578
RESID 108 (Q): HA 3.654 3.654 3.900 -0.246
RESID 108 (Q): C 175.060 175.060 174.778 0.282
RESID 108 (Q): CA 57.606 57.606 57.118 0.488
RESID 108 (Q): CB 26.264 26.264 27.598 -1.334
RESID 108 (Q): H 8.558 8.558 8.997 -0.439
RESID 109 (D): N 109.712 109.712 113.232 -3.520
RESID 109 (D): HA 3.977 3.977 4.111 -0.134
RESID 109 (D): C 174.354 174.354 174.101 0.253
RESID 109 (D): CA 55.199 55.199 54.930 0.269
RESID 109 (D): CB 40.026 40.026 40.344 -0.318
RESID 109 (D): H 8.199 8.199 8.450 -0.251
RESID 110 (K): N 115.590 115.590 114.598 0.992
RESID 110 (K): HA 4.552 4.552 4.267 0.285
RESID 110 (K): C 174.674 174.674 174.341 0.333
RESID 110 (K): CA 55.469 55.469 53.996 1.473
RESID 110 (K): CB 35.589 35.589 34.339 1.250
RESID 110 (K): H 7.081 7.081 7.476 -0.395
RESID 111 (W): N 122.248 122.248 121.637 0.611
RESID 111 (W): HA 5.073 5.073 5.120 -0.047
RESID 111 (W): C 175.920 175.920 176.302 -0.382
RESID 111 (W): CA 57.189 57.189 57.445 -0.256
RESID 111 (W): CB 30.869 30.869 30.247 0.622
RESID 111 (W): H 8.650 8.650 8.332 0.318
RESID 112 (A): N 124.184 124.184 124.300 -0.116
RESID 112 (A): HA 4.168 4.168 4.372 -0.203
RESID 112 (A): C 174.995 174.995 175.290 -0.295
RESID 112 (A): CA 52.315 52.315 51.556 0.759
RESID 112 (A): CB 16.882 16.882 21.686 -4.804
RESID 112 (A): H 8.790 8.790 8.909 -0.119
RESID 113 (W): N 118.725 118.725 120.441 -1.716
RESID 113 (W): HA 6.156 6.156 5.442 0.714
RESID 113 (W): C 177.471 177.471 176.443 1.028
RESID 113 (W): CA 54.615 54.615 55.114 -0.499
RESID 113 (W): CB 32.374 32.374 29.460 2.913
RESID 113 (W): H 8.969 8.969 7.825 1.144
RESID 114 (N): N 120.479 120.479 120.641 -0.162
RESID 114 (N): HA 5.490 5.490 5.050 0.440
RESID 114 (N): C 174.708 174.708 174.388 0.320
RESID 114 (N): CA 51.758 51.758 52.197 -0.439
RESID 114 (N): CB 42.018 42.018 41.750 0.268
RESID 114 (N): H 9.518 9.518 8.932 0.586
RESID 115 (D): N 118.209 118.209 124.782 -6.573
RESID 115 (D): HA 5.871 5.871 4.778 1.093
RESID 115 (D): C 174.291 174.291 175.137 -0.846
RESID 115 (D): CA 52.187 52.187 54.209 -2.022
RESID 115 (D): CB 40.504 40.504 41.075 -0.571
RESID 115 (D): H 8.563 8.563 8.599 -0.036
RESID 116 (V): N 118.669 118.669 120.845 -2.176
RESID 116 (V): HA 4.895 4.895 4.509 0.386
RESID 116 (V): C 172.334 172.334 173.065 -0.731
RESID 116 (V): CA 58.281 58.281 58.265 0.016
RESID 116 (V): CB 34.333 34.333 34.484 -0.151
RESID 116 (V): H 9.369 9.369 7.920 1.449
RESID 117 (P): HA 4.934 4.934 4.597 0.337
RESID 117 (P): CA 63.076 63.076 62.608 0.467
RESID 117 (P): CB 32.359 32.359 32.272 0.087
RESID 118 (C): HA 4.450 4.450 4.753 -0.303
RESID 118 (C): C 175.583 175.583 176.648 -1.065
RESID 118 (C): CA 58.904 58.904 60.737 -1.833
RESID 118 (C): CB 43.841 43.841 26.776 17.065
RESID 119 (N): N 117.251 117.251 118.487 -1.236
RESID 119 (N): HA 4.913 4.913 4.616 0.297
RESID 119 (N): C 174.849 174.849 174.937 -0.088
RESID 119 (N): CA 53.142 53.142 53.859 -0.717
RESID 119 (N): CB 37.076 37.076 38.485 -1.409
RESID 119 (N): H 8.411 8.411 8.684 -0.273
RESID 120 (F): N 123.415 123.415 122.325 1.090
RESID 120 (F): HA 4.546 4.546 4.603 -0.057
RESID 120 (F): C 173.156 173.156 174.524 -1.368
RESID 120 (F): CA 58.360 58.360 57.956 0.404
RESID 120 (F): CB 40.449 40.449 40.613 -0.164
RESID 120 (F): H 8.097 8.097 7.831 0.266
RESID 121 (E): N 119.143 119.143 124.664 -5.521
RESID 121 (E): HA 4.553 4.553 4.560 -0.007
RESID 121 (E): C 174.732 174.732 174.161 0.571
RESID 121 (E): CA 54.588 54.588 54.339 0.249
RESID 121 (E): CB 30.420 30.420 31.895 -1.474
RESID 121 (E): H 7.012 7.012 8.233 -1.221
RESID 122 (A): N 125.793 125.793 123.152 2.641
RESID 122 (A): HA 4.471 4.471 4.445 0.026
RESID 122 (A): C 177.616 177.616 175.267 2.349
RESID 122 (A): CA 51.243 51.243 50.736 0.507
RESID 122 (A): CB 20.602 20.602 21.002 -0.400
RESID 122 (A): H 8.441 8.441 8.359 0.082
RESID 123 (S): N 115.420 115.420 114.852 0.568
RESID 123 (S): HA 4.522 4.522 5.153 -0.631
RESID 123 (S): C 172.514 172.514 174.461 -1.947
RESID 123 (S): CA 60.661 60.661 57.729 2.932
RESID 123 (S): CB 62.943 62.943 63.859 -0.916
RESID 123 (S): H 7.716 7.716 8.043 -0.327
RESID 124 (R): N 112.529 112.529 117.433 -4.904
RESID 124 (R): HA 5.490 5.490 5.036 0.454
RESID 124 (R): C 173.779 173.779 174.306 -0.527
RESID 124 (R): CA 55.939 55.939 55.056 0.882
RESID 124 (R): CB 31.925 31.925 33.718 -1.793
RESID 124 (R): H 8.840 8.840 8.404 0.436
RESID 125 (I): N 116.525 116.525 119.299 -2.774
RESID 125 (I): HA 4.718 4.718 5.238 -0.520
RESID 125 (I): C 175.656 175.656 174.944 0.712
RESID 125 (I): CA 60.836 60.836 59.259 1.577
RESID 125 (I): CB 41.558 41.558 42.198 -0.640
RESID 125 (I): H 6.989 6.989 8.258 -1.269
RESID 126 (C): N 123.910 123.910 125.894 -1.984
RESID 126 (C): HA 5.570 5.570 5.239 0.331
RESID 126 (C): C 173.662 173.662 173.785 -0.123
RESID 126 (C): CA 51.840 51.840 57.594 -5.755
RESID 126 (C): CB 39.141 39.141 28.916 10.225
RESID 126 (C): H 8.288 8.288 8.889 -0.601
RESID 127 (K): N 124.170 124.170 123.523 0.647
RESID 127 (K): HA 5.619 5.619 5.588 0.031
RESID 127 (K): C 174.637 174.637 174.895 -0.258
RESID 127 (K): CA 55.235 55.235 54.609 0.626
RESID 127 (K): CB 38.518 38.518 36.237 2.281
RESID 127 (K): H 9.681 9.681 9.359 0.322
RESID 128 (I): N 129.226 129.226 125.330 3.896
RESID 128 (I): HA 4.900 4.900 4.614 0.286
RESID 128 (I): C 172.463 172.463 173.270 -0.807
RESID 128 (I): CA 58.384 58.384 57.756 0.628
RESID 128 (I): CB 43.888 43.888 41.241 2.647
RESID 128 (I): H 9.205 9.205 8.863 0.342
RESID 129 (P): HA 4.991 4.991 4.587 0.404
RESID 129 (P): C 177.954 177.954 177.819 0.135
RESID 129 (P): CA 62.624 62.624 62.119 0.505
RESID 129 (P): CB 32.501 32.501 32.289 0.212
RESID 130 (G): N 110.745 110.745 109.114 1.631
RESID 130 (G): C 175.022 175.022 175.193 -0.171
RESID 130 (G): CA 46.256 46.256 45.055 1.201
RESID 130 (G): H 8.673 8.673 8.449 0.224
RESID 131 (T): N 112.246 112.246 116.564 -4.318
RESID 131 (T): HA 4.427 4.427 4.105 0.322
RESID 131 (T): C 175.259 175.259 175.759 -0.500
RESID 131 (T): CA 61.500 61.500 64.655 -3.155
RESID 131 (T): CB 69.998 69.998 68.963 1.035
RESID 131 (T): H 7.870 7.870 8.280 -0.410
RESID 132 (T): N 116.455 116.455 117.608 -1.153
RESID 132 (T): HA 4.281 4.281 3.979 0.302
RESID 132 (T): C 174.867 174.867 175.215 -0.348
RESID 132 (T): CA 62.453 62.453 66.567 -4.114
RESID 132 (T): CB 69.868 69.868 68.344 1.524
RESID 132 (T): H 8.120 8.120 8.227 -0.107
RESID 133 (L): N 124.001 124.001 118.433 5.568
RESID 133 (L): HA 4.262 4.262 4.232 0.030
RESID 133 (L): C 177.365 177.365 177.894 -0.529
RESID 133 (L): CA 55.747 55.747 56.286 -0.539
RESID 133 (L): CB 42.322 42.322 41.757 0.565
RESID 133 (L): H 8.117 8.117 7.418 0.699
RESID 134 (N): N 119.222 119.222 117.422 1.800
RESID 134 (N): HA 4.621 4.621 4.654 -0.033
RESID 134 (N): C 175.725 175.725 176.469 -0.744
RESID 134 (N): CA 53.625 53.625 54.892 -1.266
RESID 134 (N): CB 38.836 38.836 39.383 -0.548
RESID 134 (N): H 8.325 8.325 7.456 0.869
RESID 135 (A): N 123.649 123.649 123.787 -0.138
RESID 135 (A): HA 4.129 4.129 4.667 -0.538
RESID 135 (A): C 179.061 179.061 177.137 1.924
RESID 135 (A): CA 53.932 53.932 51.505 2.427
RESID 135 (A): CB 18.939 18.939 17.486 1.453
RESID 135 (A): H 8.205 8.205 8.157 0.048
RESID 136 (E): N 119.187 119.187 120.181 -0.994
RESID 136 (E): HA 4.205 4.205 4.068 0.137
RESID 136 (E): C 177.504 177.504 178.444 -0.940
RESID 136 (E): CA 57.879 57.879 59.286 -1.407
RESID 136 (E): CB 29.646 29.646 29.086 0.560
RESID 136 (E): H 8.349 8.349 7.773 0.576
RESID 137 (N): N 118.988 118.988 117.822 1.166
RESID 137 (N): HA 4.637 4.637 4.686 -0.049
RESID 137 (N): C 176.785 176.785 177.440 -0.655
RESID 137 (N): CA 54.474 54.474 55.249 -0.775
RESID 137 (N): CB 38.709 38.709 38.623 0.086
RESID 137 (N): H 8.259 8.259 8.278 -0.019
RESID 138 (L): N 121.438 121.438 121.775 -0.337
RESID 138 (L): HA 4.135 4.135 4.016 0.119
RESID 138 (L): C 178.872 178.872 178.648 0.224
RESID 138 (L): CA 56.927 56.927 58.522 -1.595
RESID 138 (L): CB 42.001 42.001 41.962 0.039
RESID 138 (L): H 8.084 8.084 7.790 0.294
RESID 139 (Y): N 120.558 120.558 119.027 1.531
RESID 139 (Y): HA 4.286 4.286 4.592 -0.306
RESID 139 (Y): C 177.587 177.587 177.644 -0.057
RESID 139 (Y): CA 60.145 60.145 60.145 -0.000
RESID 139 (Y): CB 38.366 38.366 38.803 -0.437
RESID 139 (Y): H 8.130 8.130 8.663 -0.533
RESID 140 (F): N 120.508 120.508 120.323 0.185
RESID 140 (F): HA 4.355 4.355 4.214 0.141
RESID 140 (F): C 177.425 177.425 176.860 0.565
RESID 140 (F): CA 59.630 59.630 60.653 -1.023
RESID 140 (F): CB 39.252 39.252 39.292 -0.040
RESID 140 (F): H 8.275 8.275 7.870 0.405
RESID 141 (Q): N 119.274 119.274 117.429 1.845
RESID 141 (Q): HA 4.113 4.113 4.271 -0.158
RESID 141 (Q): C 176.976 176.976 176.523 0.453
RESID 141 (Q): CA 57.363 57.363 56.783 0.580
RESID 141 (Q): CB 29.028 29.028 29.683 -0.655
RESID 141 (Q): H 8.250 8.250 7.779 0.471
N HA C CA CB H
RESID 3 (C): -4.052 0.568 -0.327 -4.658 8.676 0.374
RESID 5 (I): ----- 0.029 1.021 1.239 -0.562 -----
RESID 6 (D): -4.833 -0.332 ----- ----- ----- 0.075
RESID 7 (W): -1.801 0.058 -0.353 0.985 -0.900 -0.086
RESID 8 (R): -2.743 0.367 0.446 -0.872 2.034 1.051
RESID 9 (A): -3.807 0.135 0.551 0.950 2.813 0.786
RESID 10 (F): -6.408 -0.557 -0.475 1.347 -0.606 -1.006
RESID 11 (Q): 0.858 -0.145 0.080 -0.604 -1.375 0.132
RESID 12 (S): -1.626 -0.277 1.074 1.564 -1.336 -0.007
RESID 13 (N): -0.608 0.112 0.970 -0.182 0.943 0.472
RESID 14 (C): -0.715 0.707 0.249 -4.760 16.262 -0.426
RESID 15 (Y): -0.107 0.264 2.095 1.757 2.865 0.627
RESID 16 (F): -0.064 0.236 0.138 -0.887 -1.980 -0.486
RESID 17 (P): ----- 0.497 0.190 -0.488 0.443 -----
RESID 18 (L): 3.874 -0.214 0.548 1.934 0.756 0.495
RESID 19 (T): -1.892 0.279 0.924 0.570 0.687 -0.240
RESID 20 (D): -0.444 -0.142 -1.356 -2.303 -1.230 0.828
RESID 21 (N): -0.939 -0.342 2.133 1.003 0.625 -0.390
RESID 22 (K): -1.970 -0.135 0.234 2.189 2.406 0.303
RESID 23 (T): -4.783 1.328 3.105 0.830 2.123 0.106
RESID 24 (W): 3.429 -0.458 0.246 2.544 1.279 0.833
RESID 25 (A): 0.561 -0.189 2.287 0.822 -0.062 1.105
RESID 26 (E): -1.441 0.077 0.563 -0.770 0.893 -0.356
RESID 27 (S): 5.855 -0.210 -1.995 1.025 -0.232 0.111
RESID 28 (E): 2.387 0.404 0.576 -0.511 -2.198 0.644
RESID 29 (R): 3.996 -0.162 1.202 2.919 0.417 0.411
RESID 30 (N): 1.728 -0.218 1.969 2.849 0.797 -0.061
RESID 31 (C): -1.099 -0.371 1.711 -3.350 6.337 0.392
RESID 32 (S): 4.104 0.256 2.505 0.798 1.735 0.242
RESID 33 (G): -0.480 ----- -0.487 -1.225 ----- -0.379
RESID 34 (M): -0.694 -0.122 -0.420 1.327 2.357 -0.087
RESID 35 (G): -2.839 ----- 0.216 0.376 ----- -0.398
RESID 36 (A): 1.850 0.040 -0.686 -1.511 2.822 0.530
RESID 37 (H): -4.794 -0.032 1.496 -1.402 0.215 -0.600
RESID 38 (L): 0.544 0.370 2.991 0.764 0.615 1.183
RESID 39 (M): -6.077 -0.617 -0.218 2.229 1.833 0.132
RESID 40 (T): 1.553 -0.902 -0.509 0.668 0.855 -1.654
RESID 41 (I): ----- -0.056 -1.635 -2.885 0.927 -----
RESID 42 (S): -0.333 0.248 0.098 0.375 -0.347 -0.385
RESID 43 (T): -4.187 0.028 -0.995 -1.005 1.042 -0.573
RESID 44 (E): -0.684 -0.836 -0.010 -0.912 -0.003 0.201
RESID 45 (A): -1.260 -0.152 0.538 -0.203 -0.107 -0.214
RESID 46 (E): -0.629 -0.154 -0.839 -0.420 1.205 0.074
RESID 47 (Q): 0.568 -0.168 -1.584 0.927 1.874 -0.699
RESID 48 (N): -1.894 -0.058 -0.188 -0.825 -0.973 0.678
RESID 49 (F): 0.083 -0.216 -0.095 -0.581 -0.972 -0.279
RESID 50 (I): -5.083 -0.269 0.090 -3.650 1.327 -1.374
RESID 51 (I): -0.425 0.062 0.315 1.183 0.556 -0.048
RESID 52 (Q): -1.882 -0.139 -1.929 -0.799 0.385 -1.113
RESID 53 (F): -3.554 0.251 -1.418 -2.421 0.267 -0.170
RESID 54 (L): -2.044 0.102 -2.018 -1.376 0.067 -0.678
RESID 55 (D): 3.153 0.229 0.501 -3.011 1.279 -0.468
RESID 56 (R): 7.682 0.509 1.274 -0.332 2.367 -0.320
RESID 57 (R): -0.675 0.279 1.005 -0.886 0.327 0.982
RESID 58 (L): -0.667 0.271 0.546 -0.020 0.465 0.717
RESID 59 (S): -0.393 0.441 -0.078 0.026 0.923 0.111
RESID 60 (Y): -2.442 -0.772 -0.356 -0.100 1.361 -0.377
RESID 61 (F): -0.563 0.714 0.459 0.331 1.898 0.419
RESID 62 (L): -5.633 0.390 3.250 -2.469 2.599 0.388
RESID 63 (G): -0.544 ----- -0.985 2.816 ----- 0.430
RESID 64 (L): 0.786 0.051 ----- 0.872 0.831 -0.867
RESID 65 (R): 2.877 1.082 -0.725 -0.527 3.868 -0.110
RESID 66 (D): -2.418 -0.666 2.159 -2.473 -0.721 0.287
RESID 67 (E): 1.098 -0.579 -0.441 3.710 -1.527 0.905
RESID 68 (N): -9.912 0.392 0.025 -1.249 0.989 -0.626
RESID 69 (A): 1.702 -0.012 0.349 0.481 -0.090 -0.197
RESID 70 (K): -1.452 0.342 0.706 -0.734 0.124 0.735
RESID 71 (G): ----- ----- 0.969 0.549 ----- -----
RESID 72 (Q): 4.835 0.220 -0.820 -1.214 1.067 0.131
RESID 73 (W): -2.944 -0.552 -0.246 -0.465 -1.064 -0.987
RESID 74 (R): -2.925 0.046 2.004 -1.063 0.465 0.027
RESID 75 (W): 2.598 0.736 3.352 -3.360 0.952 -0.113
RESID 76 (V): ----- -0.035 0.151 0.301 -0.276 -----
RESID 77 (D): 4.347 -0.767 0.656 -1.109 -0.710 -0.137
RESID 78 (Q): -14.049 0.198 0.336 -0.226 -1.795 -0.805
RESID 79 (T): 1.969 0.013 -0.285 -0.789 1.639 -0.123
RESID 80 (P): ----- -0.159 0.679 0.882 -0.287 -----
RESID 81 (F): 3.112 0.542 0.074 -1.262 0.265 0.810
RESID 82 (N): 2.421 0.139 0.362 -1.479 -0.535 1.070
RESID 83 (P): ----- -0.399 -0.007 -0.777 0.182 -----
RESID 84 (R): -1.467 0.071 0.039 -1.185 -1.343 -0.057
RESID 85 (R): 5.434 0.548 -1.708 -1.478 -0.180 -0.527
RESID 86 (V): -11.234 -0.052 ----- -2.559 2.575 -0.550
RESID 87 (F): ----- -0.003 -1.247 -0.863 1.380 -----
RESID 88 (W): -3.482 0.256 1.909 -0.039 1.204 -1.240
RESID 89 (H): -1.249 -0.395 0.132 3.249 4.827 0.642
RESID 90 (K): -0.318 0.115 0.393 -1.053 1.742 0.573
RESID 91 (N): -3.051 -0.463 -1.236 1.942 -2.002 0.453
RESID 92 (E): -4.915 -0.526 -1.176 -0.397 0.328 -0.140
RESID 95 (N): ----- -0.241 1.421 1.359 -2.418 -----
RESID 96 (S): 2.298 0.166 1.050 -0.768 1.273 -0.385
RESID 97 (Q): 0.574 -0.340 0.545 0.717 -0.426 -0.397
RESID 98 (G): 2.745 ----- -1.061 -0.722 ----- 0.468
RESID 99 (E): -4.304 -0.345 1.238 0.773 -0.161 -0.013
RESID 100 (N): ----- 0.232 ----- 1.479 2.784 -----
RESID 101 (C): -0.139 0.956 ----- -1.221 17.719 1.723
RESID 102 (V): ----- -0.184 -0.061 2.275 2.779 -----
RESID 103 (V): -1.718 0.457 0.748 -1.200 -0.504 0.372
RESID 104 (L): -1.487 -0.276 0.768 0.128 2.366 0.274
RESID 105 (V): -3.882 0.210 0.222 1.883 0.556 0.390
RESID 106 (Y): 9.309 0.238 1.191 -0.982 0.378 1.364
RESID 107 (N): 0.699 -0.387 -0.732 0.761 -0.149 -0.175
RESID 108 (Q): -1.578 -0.246 0.282 0.488 -1.334 -0.439
RESID 109 (D): -3.520 -0.134 0.253 0.269 -0.318 -0.251
RESID 110 (K): 0.992 0.285 0.333 1.473 1.250 -0.395
RESID 111 (W): 0.611 -0.047 -0.382 -0.256 0.622 0.318
RESID 112 (A): -0.116 -0.203 -0.295 0.759 -4.804 -0.119
RESID 113 (W): -1.716 0.714 1.028 -0.499 2.913 1.144
RESID 114 (N): -0.162 0.440 0.320 -0.439 0.268 0.586
RESID 115 (D): -6.573 1.093 -0.846 -2.022 -0.571 -0.036
RESID 116 (V): -2.176 0.386 -0.731 0.016 -0.151 1.449
RESID 117 (P): ----- 0.337 ----- 0.467 0.087 -----
RESID 118 (C): ----- -0.303 -1.065 -1.833 17.065 -----
RESID 119 (N): -1.236 0.297 -0.088 -0.717 -1.409 -0.273
RESID 120 (F): 1.090 -0.057 -1.368 0.404 -0.164 0.266
RESID 121 (E): -5.521 -0.007 0.571 0.249 -1.474 -1.221
RESID 122 (A): 2.641 0.026 2.349 0.507 -0.400 0.082
RESID 123 (S): 0.568 -0.631 -1.947 2.932 -0.916 -0.327
RESID 124 (R): -4.904 0.454 -0.527 0.882 -1.793 0.436
RESID 125 (I): -2.774 -0.520 0.712 1.577 -0.640 -1.269
RESID 126 (C): -1.984 0.331 -0.123 -5.755 10.225 -0.601
RESID 127 (K): 0.647 0.031 -0.258 0.626 2.281 0.322
RESID 128 (I): 3.896 0.286 -0.807 0.628 2.647 0.342
RESID 129 (P): ----- 0.404 0.135 0.505 0.212 -----
RESID 130 (G): 1.631 ----- -0.171 1.201 ----- 0.224
RESID 131 (T): -4.318 0.322 -0.500 -3.155 1.035 -0.410
RESID 132 (T): -1.153 0.302 -0.348 -4.114 1.524 -0.107
RESID 133 (L): 5.568 0.030 -0.529 -0.539 0.565 0.699
RESID 134 (N): 1.800 -0.033 -0.744 -1.266 -0.548 0.869
RESID 135 (A): -0.138 -0.538 1.924 2.427 1.453 0.048
RESID 136 (E): -0.994 0.137 -0.940 -1.407 0.560 0.576
RESID 137 (N): 1.166 -0.049 -0.655 -0.775 0.086 -0.019
RESID 138 (L): -0.337 0.119 0.224 -1.595 0.039 0.294
RESID 139 (Y): 1.531 -0.306 -0.057 -0.000 -0.437 -0.533
RESID 140 (F): 0.185 0.141 0.565 -1.023 -0.040 0.405
RESID 141 (Q): 1.845 -0.158 0.453 0.580 -0.655 0.471
DATA CS_STAT_INFO N RMS: 3.474 ppm Count: 122 Average Difference: 0.689 +/- 3.419 ppm
DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 143 Average Difference: -0.048 +/- 0.396 ppm
DATA CS_STAT_INFO C RMS: 1.141 ppm Count: 131 Average Difference: -0.187 +/- 1.130 ppm
DATA CS_STAT_INFO CA RMS: 1.667 ppm Count: 136 Average Difference: 0.204 +/- 1.660 ppm
DATA CS_STAT_INFO CB RMS: 3.246 ppm Count: 130 Average Difference: -1.024 +/- 3.092 ppm
DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 122 Average Difference: -0.060 +/- 0.619 ppm
############################################################################
For conformer 20:
Atom Original Corrected SPARTA Difference
RESID 2 (V): HA 3.787 3.787 4.434 -0.647
RESID 2 (V): C 172.250 172.250 174.480 -2.230
RESID 2 (V): CA 61.294 61.294 60.877 0.417
RESID 2 (V): CB 33.708 33.708 31.974 1.734
RESID 3 (C): N 121.988 121.988 125.345 -3.357
RESID 3 (C): HA 5.205 5.205 4.436 0.769
RESID 3 (C): C 171.993 171.993 172.443 -0.450
RESID 3 (C): CA 52.044 52.044 56.968 -4.924
RESID 3 (C): CB 39.461 39.461 30.168 9.293
RESID 3 (C): H 8.628 8.628 8.468 0.160
RESID 5 (I): HA 3.823 3.823 3.812 0.011
RESID 5 (I): C 176.622 176.622 176.812 -0.190
RESID 5 (I): CA 63.300 63.300 62.900 0.400
RESID 5 (I): CB 38.044 38.044 38.399 -0.355
RESID 6 (D): N 117.894 117.894 120.443 -2.549
RESID 6 (D): HA 4.344 4.344 4.506 -0.162
RESID 6 (D): H 8.606 8.606 8.527 0.079
RESID 7 (W): N 120.564 120.564 118.108 2.456
RESID 7 (W): HA 4.690 4.690 5.035 -0.345
RESID 7 (W): C 176.415 176.415 176.817 -0.402
RESID 7 (W): CA 58.038 58.038 57.285 0.753
RESID 7 (W): CB 28.771 28.771 30.431 -1.661
RESID 7 (W): H 8.208 8.208 7.775 0.433
RESID 8 (R): N 119.872 119.872 119.638 0.234
RESID 8 (R): HA 4.686 4.686 4.654 0.032
RESID 8 (R): C 176.146 176.146 174.894 1.252
RESID 8 (R): CA 53.941 53.941 53.645 0.297
RESID 8 (R): CB 31.563 31.563 32.647 -1.084
RESID 8 (R): H 9.456 9.456 9.315 0.141
RESID 9 (A): N 127.265 127.265 126.762 0.503
RESID 9 (A): HA 5.391 5.391 5.520 -0.129
RESID 9 (A): C 176.927 176.927 176.457 0.470
RESID 9 (A): CA 52.010 52.010 50.765 1.245
RESID 9 (A): CB 22.663 22.663 21.174 1.489
RESID 9 (A): H 8.819 8.819 8.502 0.317
RESID 10 (F): N 120.450 120.450 125.775 -5.325
RESID 10 (F): HA 4.194 4.194 4.752 -0.558
RESID 10 (F): C 174.606 174.606 175.052 -0.446
RESID 10 (F): CA 58.526 58.526 58.021 0.505
RESID 10 (F): CB 40.861 40.861 41.815 -0.954
RESID 10 (F): H 8.202 8.202 9.058 -0.856
RESID 11 (Q): N 126.391 126.391 124.644 1.747
RESID 11 (Q): HA 3.461 3.461 3.636 -0.175
RESID 11 (Q): C 175.859 175.859 175.661 0.198
RESID 11 (Q): CA 57.252 57.252 57.838 -0.586
RESID 11 (Q): CB 25.962 25.962 27.525 -1.563
RESID 11 (Q): H 8.872 8.872 8.684 0.188
RESID 12 (S): N 113.087 113.087 113.478 -0.391
RESID 12 (S): HA 4.252 4.252 4.661 -0.409
RESID 12 (S): C 173.339 173.339 172.410 0.929
RESID 12 (S): CA 59.795 59.795 58.237 1.558
RESID 12 (S): CB 62.943 62.943 64.843 -1.900
RESID 12 (S): H 8.189 8.189 8.157 0.032
RESID 13 (N): N 118.336 118.336 118.837 -0.501
RESID 13 (N): HA 5.256 5.256 5.048 0.208
RESID 13 (N): C 174.330 174.330 173.176 1.154
RESID 13 (N): CA 52.342 52.342 52.373 -0.032
RESID 13 (N): CB 43.458 43.458 42.751 0.708
RESID 13 (N): H 8.242 8.242 7.822 0.420
RESID 14 (C): N 118.315 118.315 119.244 -0.929
RESID 14 (C): HA 5.861 5.861 5.760 0.101
RESID 14 (C): C 174.314 174.314 173.772 0.542
RESID 14 (C): CA 53.685 53.685 58.032 -4.347
RESID 14 (C): CB 44.019 44.019 29.075 14.944
RESID 14 (C): H 8.592 8.592 8.786 -0.194
RESID 15 (Y): N 121.588 121.588 121.488 0.100
RESID 15 (Y): HA 5.777 5.777 5.766 0.011
RESID 15 (Y): C 176.333 176.333 174.574 1.759
RESID 15 (Y): CA 57.616 57.616 55.268 2.348
RESID 15 (Y): CB 44.583 44.583 41.269 3.314
RESID 15 (Y): H 9.947 9.947 9.744 0.203
RESID 16 (F): N 121.989 121.989 122.243 -0.254
RESID 16 (F): HA 4.911 4.911 4.779 0.132
RESID 16 (F): C 172.937 172.937 172.754 0.183
RESID 16 (F): CA 53.398 53.398 53.592 -0.194
RESID 16 (F): CB 40.070 40.070 42.239 -2.169
RESID 16 (F): H 8.717 8.717 9.256 -0.539
RESID 17 (P): HA 5.116 5.116 5.013 0.103
RESID 17 (P): C 175.445 175.445 175.013 0.432
RESID 17 (P): CA 61.488 61.488 61.483 0.005
RESID 17 (P): CB 31.991 31.991 32.646 -0.655
RESID 18 (L): N 126.062 126.062 124.150 1.912
RESID 18 (L): HA 4.681 4.681 4.532 0.149
RESID 18 (L): C 177.391 177.391 177.033 0.358
RESID 18 (L): CA 55.360 55.360 53.740 1.620
RESID 18 (L): CB 45.482 45.482 45.092 0.390
RESID 18 (L): H 9.054 9.054 8.945 0.109
RESID 19 (T): N 109.256 109.256 113.244 -3.988
RESID 19 (T): HA 4.612 4.612 4.333 0.279
RESID 19 (T): C 175.613 175.613 174.177 1.436
RESID 19 (T): CA 62.236 62.236 60.863 1.373
RESID 19 (T): CB 69.530 69.530 67.274 2.256
RESID 19 (T): H 8.303 8.303 8.306 -0.003
RESID 20 (D): N 121.645 121.645 124.950 -3.305
RESID 20 (D): HA 4.457 4.457 4.312 0.145
RESID 20 (D): C 174.684 174.684 175.148 -0.464
RESID 20 (D): CA 53.118 53.118 54.999 -1.881
RESID 20 (D): CB 40.069 40.069 40.838 -0.769
RESID 20 (D): H 8.834 8.834 7.720 1.114
RESID 21 (N): N 118.648 118.648 115.602 3.046
RESID 21 (N): HA 4.646 4.646 4.381 0.265
RESID 21 (N): C 176.542 176.542 173.976 2.566
RESID 21 (N): CA 53.452 53.452 54.304 -0.852
RESID 21 (N): CB 39.453 39.453 38.375 1.078
RESID 21 (N): H 8.113 8.113 8.506 -0.393
RESID 22 (K): N 122.470 122.470 118.303 4.167
RESID 22 (K): HA 4.856 4.856 4.744 0.112
RESID 22 (K): C 176.711 176.711 175.436 1.275
RESID 22 (K): CA 55.665 55.665 54.273 1.392
RESID 22 (K): CB 39.539 39.539 36.318 3.221
RESID 22 (K): H 8.794 8.794 7.733 1.061
RESID 23 (T): N 109.009 109.009 112.910 -3.901
RESID 23 (T): HA 5.647 5.647 5.275 0.372
RESID 23 (T): C 178.411 178.411 175.840 2.571
RESID 23 (T): CA 61.773 61.773 60.218 1.555
RESID 23 (T): CB 71.820 71.820 70.194 1.626
RESID 23 (T): H 8.250 8.250 8.427 -0.177
RESID 24 (W): N 126.345 126.345 123.675 2.670
RESID 24 (W): HA 3.030 3.030 3.682 -0.652
RESID 24 (W): C 178.204 178.204 176.931 1.273
RESID 24 (W): CA 64.581 64.581 61.821 2.760
RESID 24 (W): CB 30.654 30.654 28.932 1.722
RESID 24 (W): H 8.279 8.279 7.976 0.303
RESID 25 (A): N 119.965 119.965 120.970 -1.005
RESID 25 (A): HA 3.948 3.948 3.844 0.104
RESID 25 (A): C 182.089 182.089 179.674 2.415
RESID 25 (A): CA 55.890 55.890 55.341 0.549
RESID 25 (A): CB 18.255 18.255 17.893 0.362
RESID 25 (A): H 9.634 9.634 7.713 1.921
RESID 26 (E): N 116.492 116.492 118.442 -1.950
RESID 26 (E): HA 4.063 4.063 3.940 0.123
RESID 26 (E): C 179.756 179.756 179.236 0.520
RESID 26 (E): CA 58.295 58.295 59.078 -0.784
RESID 26 (E): CB 30.483 30.483 29.056 1.427
RESID 26 (E): H 7.392 7.392 8.107 -0.715
RESID 27 (S): N 121.197 121.197 115.628 5.569
RESID 27 (S): HA 3.855 3.855 4.073 -0.218
RESID 27 (S): C 174.299 174.299 176.490 -2.191
RESID 27 (S): CA 63.344 63.344 62.433 0.911
RESID 27 (S): CB 62.329 62.329 62.769 -0.440
RESID 27 (S): H 8.596 8.596 8.416 0.180
RESID 28 (E): N 124.173 124.173 120.552 3.621
RESID 28 (E): HA 4.268 4.268 3.977 0.291
RESID 28 (E): C 178.856 178.856 178.267 0.589
RESID 28 (E): CA 58.199 58.199 57.064 1.135
RESID 28 (E): CB 26.900 26.900 28.817 -1.917
RESID 28 (E): H 8.133 8.133 7.484 0.649
RESID 29 (R): N 120.498 120.498 118.837 1.661
RESID 29 (R): HA 4.043 4.043 3.986 0.057
RESID 29 (R): C 179.339 179.339 178.507 0.832
RESID 29 (R): CA 59.691 59.691 59.471 0.220
RESID 29 (R): CB 30.235 30.235 30.175 0.060
RESID 29 (R): H 7.962 7.962 8.131 -0.169
RESID 30 (N): N 119.000 119.000 116.818 2.182
RESID 30 (N): HA 4.447 4.447 4.664 -0.217
RESID 30 (N): C 178.153 178.153 175.546 2.607
RESID 30 (N): CA 57.650 57.650 55.065 2.586
RESID 30 (N): CB 40.436 40.436 39.648 0.788
RESID 30 (N): H 7.960 7.960 8.118 -0.158
RESID 31 (C): N 116.301 116.301 116.582 -0.281
RESID 31 (C): HA 4.481 4.481 4.587 -0.106
RESID 31 (C): C 178.072 178.072 175.885 2.187
RESID 31 (C): CA 56.410 56.410 60.269 -3.859
RESID 31 (C): CB 34.709 34.709 28.725 5.984
RESID 31 (C): H 8.477 8.477 7.768 0.709
RESID 32 (S): N 119.834 119.834 115.348 4.486
RESID 32 (S): HA 4.700 4.700 4.342 0.358
RESID 32 (S): C 179.062 179.062 176.610 2.452
RESID 32 (S): CA 61.663 61.663 61.465 0.198
RESID 32 (S): CB 62.655 62.655 61.672 0.983
RESID 32 (S): H 9.206 9.206 8.933 0.273
RESID 33 (G): N 111.632 111.632 109.761 1.871
RESID 33 (G): C 174.861 174.861 175.062 -0.201
RESID 33 (G): CA 46.667 46.667 47.212 -0.545
RESID 33 (G): H 8.053 8.053 8.463 -0.410
RESID 34 (M): N 116.998 116.998 119.026 -2.028
RESID 34 (M): HA 4.596 4.596 4.662 -0.066
RESID 34 (M): C 175.356 175.356 176.039 -0.683
RESID 34 (M): CA 54.887 54.887 54.819 0.068
RESID 34 (M): CB 33.959 33.959 32.966 0.993
RESID 34 (M): H 7.441 7.441 7.864 -0.423
RESID 35 (G): N 106.474 106.474 107.802 -1.328
RESID 35 (G): C 173.112 173.112 173.531 -0.419
RESID 35 (G): CA 45.401 45.401 45.543 -0.142
RESID 35 (G): H 7.807 7.807 7.912 -0.105
RESID 36 (A): N 121.833 121.833 121.915 -0.082
RESID 36 (A): HA 4.702 4.702 4.515 0.187
RESID 36 (A): C 174.285 174.285 175.408 -1.123
RESID 36 (A): CA 49.721 49.721 50.998 -1.277
RESID 36 (A): CB 24.662 24.662 21.665 2.997
RESID 36 (A): H 7.693 7.693 7.584 0.109
RESID 37 (H): N 111.683 111.683 114.567 -2.884
RESID 37 (H): HA 5.131 5.131 5.222 -0.091
RESID 37 (H): C 175.351 175.351 174.760 0.591
RESID 37 (H): CA 54.573 54.573 55.372 -0.799
RESID 37 (H): CB 34.971 34.971 34.394 0.577
RESID 37 (H): H 8.078 8.078 8.801 -0.723
RESID 38 (L): N 123.260 123.260 122.154 1.106
RESID 38 (L): HA 4.773 4.773 4.384 0.389
RESID 38 (L): C 179.180 179.180 177.497 1.683
RESID 38 (L): CA 56.366 56.366 56.028 0.338
RESID 38 (L): CB 43.656 43.656 42.514 1.142
RESID 38 (L): H 9.964 9.964 8.871 1.093
RESID 39 (M): N 119.511 119.511 124.330 -4.819
RESID 39 (M): HA 3.855 3.855 4.461 -0.606
RESID 39 (M): C 174.874 174.874 175.200 -0.326
RESID 39 (M): CA 58.789 58.789 55.452 3.337
RESID 39 (M): CB 34.405 34.405 32.676 1.729
RESID 39 (M): H 8.409 8.409 8.583 -0.174
RESID 40 (T): N 123.771 123.771 119.580 4.191
RESID 40 (T): HA 4.013 4.013 4.245 -0.232
RESID 40 (T): C 172.936 172.936 173.196 -0.260
RESID 40 (T): CA 59.869 59.869 59.709 0.161
RESID 40 (T): CB 70.587 70.587 69.165 1.422
RESID 40 (T): H 6.822 6.822 8.398 -1.576
RESID 41 (I): HA 4.249 4.249 3.960 0.289
RESID 41 (I): C 174.349 174.349 175.162 -0.813
RESID 41 (I): CA 59.757 59.757 62.394 -2.637
RESID 41 (I): CB 38.571 38.571 36.601 1.970
RESID 42 (S): N 122.113 122.113 121.149 0.964
RESID 42 (S): HA 4.647 4.647 4.576 0.071
RESID 42 (S): C 174.502 174.502 174.731 -0.229
RESID 42 (S): CA 59.768 59.768 59.258 0.511
RESID 42 (S): CB 64.720 64.720 64.707 0.013
RESID 42 (S): H 9.230 9.230 9.494 -0.264
RESID 43 (T): N 108.516 108.516 112.077 -3.561
RESID 43 (T): HA 4.807 4.807 4.771 0.036
RESID 43 (T): C 173.812 173.812 174.890 -1.078
RESID 43 (T): CA 59.249 59.249 59.876 -0.627
RESID 43 (T): CB 73.128 73.128 71.672 1.456
RESID 43 (T): H 7.559 7.559 7.610 -0.051
RESID 44 (E): N 123.057 123.057 124.219 -1.162
RESID 44 (E): HA 3.449 3.449 4.051 -0.602
RESID 44 (E): C 178.262 178.262 177.816 0.446
RESID 44 (E): CA 59.329 59.329 59.326 0.003
RESID 44 (E): CB 29.442 29.442 28.990 0.452
RESID 44 (E): H 9.377 9.377 9.059 0.318
RESID 45 (A): N 119.910 119.910 122.892 -2.982
RESID 45 (A): HA 4.050 4.050 4.145 -0.095
RESID 45 (A): C 180.096 180.096 179.532 0.564
RESID 45 (A): CA 55.180 55.180 55.089 0.091
RESID 45 (A): CB 18.267 18.267 18.019 0.248
RESID 45 (A): H 8.328 8.328 8.424 -0.096
RESID 46 (E): N 118.861 118.861 118.984 -0.123
RESID 46 (E): HA 3.612 3.612 3.422 0.190
RESID 46 (E): C 177.452 177.452 178.373 -0.921
RESID 46 (E): CA 59.284 59.284 59.458 -0.174
RESID 46 (E): CB 30.513 30.513 29.380 1.133
RESID 46 (E): H 7.852 7.852 7.801 0.051
RESID 47 (Q): N 119.473 119.473 119.017 0.456
RESID 47 (Q): HA 3.687 3.687 3.820 -0.133
RESID 47 (Q): C 176.429 176.429 177.961 -1.532
RESID 47 (Q): CA 59.908 59.908 59.071 0.838
RESID 47 (Q): CB 29.976 29.976 28.451 1.526
RESID 47 (Q): H 7.054 7.054 7.698 -0.644
RESID 48 (N): N 115.182 115.182 117.217 -2.035
RESID 48 (N): HA 4.213 4.213 4.201 0.012
RESID 48 (N): C 176.986 176.986 177.286 -0.300
RESID 48 (N): CA 55.029 55.029 56.120 -1.091
RESID 48 (N): CB 37.558 37.558 38.415 -0.857
RESID 48 (N): H 8.416 8.416 8.260 0.156
RESID 49 (F): N 118.413 118.413 116.567 1.846
RESID 49 (F): HA 3.979 3.979 4.220 -0.241
RESID 49 (F): C 177.254 177.254 177.768 -0.514
RESID 49 (F): CA 60.162 60.162 60.924 -0.762
RESID 49 (F): CB 38.083 38.083 39.196 -1.113
RESID 49 (F): H 7.473 7.473 7.920 -0.447
RESID 50 (I): N 117.601 117.601 122.110 -4.509
RESID 50 (I): HA 3.541 3.541 3.921 -0.380
RESID 50 (I): C 176.891 176.891 176.781 0.110
RESID 50 (I): CA 59.652 59.652 62.605 -2.953
RESID 50 (I): CB 39.209 39.209 38.038 1.171
RESID 50 (I): H 7.020 7.020 7.628 -0.608
RESID 51 (I): N 114.824 114.824 115.664 -0.840
RESID 51 (I): HA 2.893 2.893 2.955 -0.062
RESID 51 (I): C 177.092 177.092 176.656 0.436
RESID 51 (I): CA 64.204 64.204 62.992 1.212
RESID 51 (I): CB 36.920 36.920 36.203 0.717
RESID 51 (I): H 7.216 7.216 7.598 -0.382
RESID 52 (Q): N 116.767 116.767 118.407 -1.640
RESID 52 (Q): HA 3.770 3.770 3.910 -0.140
RESID 52 (Q): C 176.442 176.442 177.683 -1.241
RESID 52 (Q): CA 57.270 57.270 57.945 -0.675
RESID 52 (Q): CB 29.020 29.020 28.633 0.387
RESID 52 (Q): H 6.416 6.416 7.127 -0.711
RESID 53 (F): N 115.400 115.400 117.316 -1.916
RESID 53 (F): HA 4.577 4.577 4.395 0.182
RESID 53 (F): C 174.993 174.993 175.985 -0.992
RESID 53 (F): CA 56.895 56.895 59.128 -2.233
RESID 53 (F): CB 39.533 39.533 39.947 -0.414
RESID 53 (F): H 7.216 7.216 7.371 -0.155
RESID 54 (L): N 118.096 118.096 120.293 -2.197
RESID 54 (L): HA 4.091 4.091 3.924 0.167
RESID 54 (L): C 175.467 175.467 176.308 -0.841
RESID 54 (L): CA 53.571 53.571 54.132 -0.561
RESID 54 (L): CB 41.707 41.707 41.371 0.336
RESID 54 (L): H 6.668 6.668 7.276 -0.608
RESID 55 (D): N 123.723 123.723 123.308 0.415
RESID 55 (D): HA 4.815 4.815 4.597 0.218
RESID 55 (D): C 177.896 177.896 177.093 0.803
RESID 55 (D): CA 53.098 53.098 54.914 -1.816
RESID 55 (D): CB 42.662 42.662 42.702 -0.040
RESID 55 (D): H 8.687 8.687 8.253 0.434
RESID 56 (R): N 124.370 124.370 124.272 0.098
RESID 56 (R): HA 4.310 4.310 4.294 0.016
RESID 56 (R): C 178.201 178.201 176.120 2.081
RESID 56 (R): CA 58.958 58.958 56.357 2.601
RESID 56 (R): CB 30.578 30.578 28.378 2.200
RESID 56 (R): H 8.758 8.758 8.596 0.162
RESID 57 (R): N 120.411 120.411 116.386 4.025
RESID 57 (R): HA 4.294 4.294 4.413 -0.119
RESID 57 (R): C 177.064 177.064 175.829 1.235
RESID 57 (R): CA 57.532 57.532 56.091 1.441
RESID 57 (R): CB 30.692 30.692 32.309 -1.617
RESID 57 (R): H 9.150 9.150 7.934 1.216
RESID 58 (L): N 119.445 119.445 122.101 -2.656
RESID 58 (L): HA 4.704 4.704 4.474 0.230
RESID 58 (L): C 176.450 176.450 176.196 0.254
RESID 58 (L): CA 54.279 54.279 53.746 0.533
RESID 58 (L): CB 43.258 43.258 42.826 0.432
RESID 58 (L): H 8.328 8.328 7.602 0.726
RESID 59 (S): N 116.536 116.536 114.455 2.081
RESID 59 (S): HA 5.505 5.505 5.058 0.447
RESID 59 (S): C 173.263 173.263 173.473 -0.210
RESID 59 (S): CA 57.199 57.199 57.000 0.199
RESID 59 (S): CB 65.064 65.064 64.159 0.905
RESID 59 (S): H 8.470 8.470 8.534 -0.064
RESID 60 (Y): N 120.274 120.274 124.541 -4.267
RESID 60 (Y): HA 4.277 4.277 4.818 -0.541
RESID 60 (Y): C 175.560 175.560 175.733 -0.173
RESID 60 (Y): CA 56.472 56.472 57.246 -0.774
RESID 60 (Y): CB 41.507 41.507 39.259 2.248
RESID 60 (Y): H 8.897 8.897 9.028 -0.131
RESID 61 (F): N 123.635 123.635 123.193 0.442
RESID 61 (F): HA 5.288 5.288 4.598 0.690
RESID 61 (F): C 175.433 175.433 175.576 -0.143
RESID 61 (F): CA 61.075 61.075 60.781 0.294
RESID 61 (F): CB 40.869 40.869 38.840 2.030
RESID 61 (F): H 9.521 9.521 9.171 0.350
RESID 62 (L): N 114.382 114.382 123.013 -8.631
RESID 62 (L): HA 5.073 5.073 4.927 0.146
RESID 62 (L): C 179.521 179.521 178.255 1.266
RESID 62 (L): CA 51.783 51.783 53.778 -1.995
RESID 62 (L): CB 46.276 46.276 44.094 2.182
RESID 62 (L): H 8.394 8.394 9.010 -0.616
RESID 63 (G): N 106.675 106.675 110.116 -3.441
RESID 63 (G): C 172.404 172.404 173.079 -0.675
RESID 63 (G): CA 48.393 48.393 45.849 2.544
RESID 63 (G): H 9.253 9.253 9.466 -0.213
RESID 64 (L): N 124.754 124.754 122.942 1.812
RESID 64 (L): HA 4.584 4.584 4.653 -0.069
RESID 64 (L): CA 54.302 54.302 53.382 0.920
RESID 64 (L): CB 43.272 43.272 43.382 -0.110
RESID 64 (L): H 6.840 6.840 7.949 -1.109
RESID 65 (R): N 124.476 124.476 127.020 -2.544
RESID 65 (R): HA 5.160 5.160 4.641 0.519
RESID 65 (R): C 174.245 174.245 173.990 0.255
RESID 65 (R): CA 54.904 54.904 54.241 0.663
RESID 65 (R): CB 34.531 34.531 33.194 1.337
RESID 65 (R): H 8.218 8.218 9.179 -0.961
RESID 66 (D): N 126.754 126.754 126.383 0.371
RESID 66 (D): HA 4.429 4.429 4.580 -0.151
RESID 66 (D): C 176.516 176.516 173.954 2.562
RESID 66 (D): CA 51.854 51.854 52.576 -0.722
RESID 66 (D): CB 39.768 39.768 42.922 -3.154
RESID 66 (D): H 8.756 8.756 8.496 0.260
RESID 67 (E): N 123.390 123.390 127.070 -3.680
RESID 67 (E): HA 3.776 3.776 4.418 -0.642
RESID 67 (E): C 175.648 175.648 175.972 -0.324
RESID 67 (E): CA 58.848 58.848 55.527 3.321
RESID 67 (E): CB 30.316 30.316 30.180 0.136
RESID 67 (E): H 8.488 8.488 8.560 -0.072
RESID 68 (N): N 114.882 114.882 123.849 -8.967
RESID 68 (N): HA 4.664 4.664 4.223 0.441
RESID 68 (N): C 174.482 174.482 173.841 0.641
RESID 68 (N): CA 52.914 52.914 54.059 -1.145
RESID 68 (N): CB 39.412 39.412 37.800 1.612
RESID 68 (N): H 8.336 8.336 9.064 -0.728
RESID 69 (A): N 118.915 118.915 115.963 2.952
RESID 69 (A): HA 3.874 3.874 4.154 -0.280
RESID 69 (A): C 177.082 177.082 177.361 -0.279
RESID 69 (A): CA 53.632 53.632 53.102 0.530
RESID 69 (A): CB 17.171 17.171 17.176 -0.005
RESID 69 (A): H 7.444 7.444 7.644 -0.200
RESID 70 (K): N 117.439 117.439 120.829 -3.390
RESID 70 (K): HA 4.318 4.318 4.226 0.092
RESID 70 (K): C 177.726 177.726 177.824 -0.098
RESID 70 (K): CA 55.423 55.423 56.107 -0.684
RESID 70 (K): CB 32.736 32.736 32.923 -0.187
RESID 70 (K): H 7.925 7.925 8.509 -0.584
RESID 71 (G): C 175.127 175.127 174.393 0.734
RESID 71 (G): CA 45.674 45.674 45.381 0.293
RESID 72 (Q): N 124.084 124.084 119.593 4.491
RESID 72 (Q): HA 4.391 4.391 4.360 0.031
RESID 72 (Q): C 174.283 174.283 174.947 -0.664
RESID 72 (Q): CA 53.157 53.157 53.129 0.028
RESID 72 (Q): CB 27.633 27.633 28.312 -0.679
RESID 72 (Q): H 7.749 7.749 7.594 0.155
RESID 73 (W): N 121.803 121.803 124.139 -2.336
RESID 73 (W): HA 3.905 3.905 4.344 -0.439
RESID 73 (W): C 175.776 175.776 176.007 -0.231
RESID 73 (W): CA 56.821 56.821 57.961 -1.140
RESID 73 (W): CB 28.876 28.876 28.722 0.154
RESID 73 (W): H 6.599 6.599 7.906 -1.307
RESID 74 (R): N 119.549 119.549 121.778 -2.229
RESID 74 (R): HA 4.706 4.706 4.733 -0.027
RESID 74 (R): C 176.980 176.980 174.945 2.035
RESID 74 (R): CA 54.333 54.333 54.150 0.183
RESID 74 (R): CB 34.623 34.623 34.713 -0.090
RESID 74 (R): H 8.443 8.443 8.081 0.362
RESID 75 (W): N 125.690 125.690 125.542 0.148
RESID 75 (W): HA 5.427 5.427 5.587 -0.160
RESID 75 (W): C 180.474 180.474 177.079 3.395
RESID 75 (W): CA 55.766 55.766 57.282 -1.516
RESID 75 (W): CB 31.030 31.030 30.021 1.009
RESID 75 (W): H 9.052 9.052 8.608 0.444
RESID 76 (V): HA 4.278 4.278 3.843 0.435
RESID 76 (V): C 175.431 175.431 177.598 -2.167
RESID 76 (V): CA 64.564 64.564 65.803 -1.239
RESID 76 (V): CB 32.369 32.369 32.245 0.124
RESID 77 (D): N 119.941 119.941 118.367 1.574
RESID 77 (D): HA 3.978 3.978 4.520 -0.542
RESID 77 (D): C 176.293 176.293 177.151 -0.858
RESID 77 (D): CA 52.759 52.759 57.067 -4.308
RESID 77 (D): CB 40.410 40.410 41.150 -0.740
RESID 77 (D): H 8.004 8.004 8.908 -0.904
RESID 78 (Q): N 109.962 109.962 115.570 -5.608
RESID 78 (Q): HA 4.125 4.125 4.390 -0.265
RESID 78 (Q): C 176.387 176.387 174.792 1.595
RESID 78 (Q): CA 57.792 57.792 56.196 1.596
RESID 78 (Q): CB 26.101 26.101 29.519 -3.418
RESID 78 (Q): H 8.124 8.124 7.867 0.257
RESID 79 (T): N 121.656 121.656 121.586 0.070
RESID 79 (T): HA 4.250 4.250 4.302 -0.052
RESID 79 (T): C 172.901 172.901 172.865 0.036
RESID 79 (T): CA 63.165 63.165 64.173 -1.008
RESID 79 (T): CB 69.427 69.427 68.504 0.923
RESID 79 (T): H 8.172 8.172 8.016 0.156
RESID 80 (P): HA 4.522 4.522 4.598 -0.076
RESID 80 (P): C 176.940 176.940 176.577 0.363
RESID 80 (P): CA 63.688 63.688 62.957 0.731
RESID 80 (P): CB 32.187 32.187 32.493 -0.306
RESID 81 (F): N 125.403 125.403 121.119 4.284
RESID 81 (F): HA 4.909 4.909 4.700 0.209
RESID 81 (F): C 174.853 174.853 175.292 -0.439
RESID 81 (F): CA 58.353 58.353 59.443 -1.089
RESID 81 (F): CB 40.019 40.019 40.173 -0.154
RESID 81 (F): H 9.015 9.015 8.722 0.293
RESID 82 (N): N 129.264 129.264 125.477 3.787
RESID 82 (N): HA 5.055 5.055 4.954 0.101
RESID 82 (N): C 173.643 173.643 173.823 -0.180
RESID 82 (N): CA 48.803 48.803 51.172 -2.369
RESID 82 (N): CB 39.495 39.495 38.943 0.552
RESID 82 (N): H 8.985 8.985 8.243 0.742
RESID 83 (P): HA 4.003 4.003 4.368 -0.365
RESID 83 (P): C 177.123 177.123 177.524 -0.401
RESID 83 (P): CA 63.785 63.785 64.797 -1.012
RESID 83 (P): CB 32.514 32.514 32.012 0.502
RESID 84 (R): N 114.801 114.801 117.278 -2.477
RESID 84 (R): HA 4.323 4.323 4.175 0.148
RESID 84 (R): C 176.890 176.890 175.979 0.911
RESID 84 (R): CA 56.003 56.003 57.000 -0.997
RESID 84 (R): CB 30.158 30.158 30.341 -0.183
RESID 84 (R): H 7.697 7.697 8.413 -0.716
RESID 85 (R): N 123.958 123.958 119.552 4.406
RESID 85 (R): HA 4.305 4.305 4.056 0.249
RESID 85 (R): C 173.017 173.017 173.667 -0.650
RESID 85 (R): CA 53.809 53.809 54.744 -0.935
RESID 85 (R): CB 30.040 30.040 30.875 -0.835
RESID 85 (R): H 7.596 7.596 7.278 0.318
RESID 86 (V): N 110.039 110.039 119.843 -9.804
RESID 86 (V): HA 3.799 3.799 3.187 0.612
RESID 86 (V): CA 58.266 58.266 60.299 -2.033
RESID 86 (V): CB 34.226 34.226 33.126 1.100
RESID 86 (V): H 6.570 6.570 7.324 -0.754
RESID 87 (F): HA 4.322 4.322 4.445 -0.123
RESID 87 (F): C 173.471 173.471 174.180 -0.709
RESID 87 (F): CA 55.377 55.377 55.262 0.115
RESID 87 (F): CB 37.384 37.384 38.232 -0.848
RESID 88 (W): N 118.538 118.538 121.233 -2.695
RESID 88 (W): HA 4.802 4.802 4.674 0.128
RESID 88 (W): C 179.297 179.297 176.903 2.394
RESID 88 (W): CA 57.237 57.237 56.712 0.526
RESID 88 (W): CB 31.550 31.550 30.912 0.638
RESID 88 (W): H 6.633 6.633 7.713 -1.080
RESID 89 (H): N 122.693 122.693 120.895 1.798
RESID 89 (H): HA 4.371 4.371 4.794 -0.423
RESID 89 (H): C 175.621 175.621 174.756 0.865
RESID 89 (H): CA 58.121 58.121 56.058 2.063
RESID 89 (H): CB 32.712 32.712 30.142 2.570
RESID 89 (H): H 9.473 9.473 9.350 0.123
RESID 90 (K): N 120.826 120.826 128.042 -7.216
RESID 90 (K): HA 4.111 4.111 4.200 -0.089
RESID 90 (K): C 177.228 177.228 176.184 1.044
RESID 90 (K): CA 58.242 58.242 58.105 0.138
RESID 90 (K): CB 32.482 32.482 32.772 -0.290
RESID 90 (K): H 8.741 8.741 8.701 0.040
RESID 91 (N): N 117.166 117.166 117.338 -0.172
RESID 91 (N): HA 4.316 4.316 4.431 -0.115
RESID 91 (N): C 173.391 173.391 173.923 -0.532
RESID 91 (N): CA 55.335 55.335 54.556 0.778
RESID 91 (N): CB 37.385 37.385 38.160 -0.775
RESID 91 (N): H 8.906 8.906 8.730 0.176
RESID 92 (E): N 116.991 116.991 118.630 -1.639
RESID 92 (E): HA 4.287 4.287 4.669 -0.382
RESID 92 (E): C 173.188 173.188 174.240 -1.052
RESID 92 (E): CA 53.271 53.271 53.439 -0.168
RESID 92 (E): CB 30.454 30.454 31.525 -1.071
RESID 92 (E): H 7.738 7.738 7.813 -0.075
RESID 95 (N): HA 4.644 4.644 4.924 -0.280
RESID 95 (N): C 175.699 175.699 174.280 1.419
RESID 95 (N): CA 53.459 53.459 53.902 -0.443
RESID 95 (N): CB 38.725 38.725 39.980 -1.255
RESID 96 (S): N 116.489 116.489 120.523 -4.034
RESID 96 (S): HA 4.405 4.405 4.441 -0.036
RESID 96 (S): C 174.831 174.831 174.137 0.694
RESID 96 (S): CA 58.753 58.753 58.700 0.053
RESID 96 (S): CB 64.216 64.216 63.389 0.827
RESID 96 (S): H 8.118 8.118 9.102 -0.984
RESID 97 (Q): N 121.023 121.023 114.055 6.968
RESID 97 (Q): HA 4.252 4.252 3.889 0.363
RESID 97 (Q): C 176.063 176.063 174.627 1.436
RESID 97 (Q): CA 55.957 55.957 56.871 -0.914
RESID 97 (Q): CB 29.528 29.528 26.382 3.146
RESID 97 (Q): H 8.371 8.371 8.138 0.233
RESID 98 (G): N 110.498 110.498 107.803 2.695
RESID 98 (G): C 172.460 172.460 172.629 -0.169
RESID 98 (G): CA 44.936 44.936 44.305 0.631
RESID 98 (G): H 8.080 8.080 7.985 0.095
RESID 99 (E): N 119.919 119.919 121.426 -1.507
RESID 99 (E): HA 4.271 4.271 4.556 -0.285
RESID 99 (E): C 176.605 176.605 175.497 1.108
RESID 99 (E): CA 56.508 56.508 55.243 1.265
RESID 99 (E): CB 29.469 29.469 27.696 1.773
RESID 99 (E): H 8.004 8.004 8.523 -0.519
RESID 100 (N): HA 5.280 5.280 5.284 -0.004
RESID 100 (N): CA 53.381 53.381 51.399 1.982
RESID 100 (N): CB 41.917 41.917 42.045 -0.128
RESID 101 (C): N 121.118 121.118 113.262 7.856
RESID 101 (C): HA 5.490 5.490 5.475 0.015
RESID 101 (C): CA 59.338 59.338 57.102 2.236
RESID 101 (C): CB 43.778 43.778 30.851 12.927
RESID 101 (C): H 9.707 9.707 9.113 0.594
RESID 102 (V): HA 5.186 5.186 5.085 0.101
RESID 102 (V): C 175.530 175.530 175.398 0.132
RESID 102 (V): CA 63.033 63.033 60.619 2.414
RESID 102 (V): CB 35.154 35.154 32.928 2.226
RESID 103 (V): N 115.890 115.890 118.012 -2.122
RESID 103 (V): HA 5.348 5.348 5.186 0.162
RESID 103 (V): C 175.136 175.136 174.956 0.180
RESID 103 (V): CA 57.737 57.737 58.752 -1.014
RESID 103 (V): CB 35.134 35.134 35.019 0.115
RESID 103 (V): H 8.698 8.698 8.960 -0.262
RESID 104 (L): N 124.477 124.477 124.977 -0.500
RESID 104 (L): HA 4.976 4.976 5.039 -0.063
RESID 104 (L): C 176.248 176.248 176.139 0.109
RESID 104 (L): CA 54.993 54.993 54.988 0.005
RESID 104 (L): CB 44.842 44.842 41.591 3.251
RESID 104 (L): H 9.453 9.453 9.151 0.302
RESID 105 (V): N 123.109 123.109 125.581 -2.472
RESID 105 (V): HA 5.015 5.015 4.981 0.034
RESID 105 (V): C 173.635 173.635 173.837 -0.202
RESID 105 (V): CA 61.233 61.233 59.214 2.019
RESID 105 (V): CB 36.634 36.634 36.182 0.452
RESID 105 (V): H 9.477 9.477 8.834 0.643
RESID 106 (Y): N 136.491 136.491 129.612 6.879
RESID 106 (Y): HA 4.465 4.465 4.635 -0.170
RESID 106 (Y): C 175.009 175.009 173.728 1.281
RESID 106 (Y): CA 57.049 57.049 57.344 -0.295
RESID 106 (Y): CB 37.951 37.951 37.378 0.573
RESID 106 (Y): H 9.509 9.509 8.333 1.176
RESID 107 (N): N 124.433 124.433 123.703 0.730
RESID 107 (N): HA 4.550 4.550 4.905 -0.355
RESID 107 (N): C 173.919 173.919 174.783 -0.864
RESID 107 (N): CA 52.609 52.609 52.249 0.360
RESID 107 (N): CB 41.010 41.010 41.328 -0.318
RESID 107 (N): H 8.329 8.329 8.229 0.100
RESID 108 (Q): N 119.681 119.681 122.940 -3.259
RESID 108 (Q): HA 3.654 3.654 3.964 -0.310
RESID 108 (Q): C 175.060 175.060 174.668 0.392
RESID 108 (Q): CA 57.606 57.606 57.153 0.453
RESID 108 (Q): CB 26.264 26.264 26.862 -0.598
RESID 108 (Q): H 8.558 8.558 8.850 -0.292
RESID 109 (D): N 109.712 109.712 113.696 -3.984
RESID 109 (D): HA 3.977 3.977 3.762 0.215
RESID 109 (D): C 174.354 174.354 174.274 0.080
RESID 109 (D): CA 55.199 55.199 55.070 0.129
RESID 109 (D): CB 40.026 40.026 40.431 -0.405
RESID 109 (D): H 8.199 8.199 8.434 -0.235
RESID 110 (K): N 115.590 115.590 114.073 1.517
RESID 110 (K): HA 4.552 4.552 4.436 0.116
RESID 110 (K): C 174.674 174.674 174.655 0.019
RESID 110 (K): CA 55.469 55.469 53.974 1.495
RESID 110 (K): CB 35.589 35.589 35.170 0.419
RESID 110 (K): H 7.081 7.081 6.974 0.107
RESID 111 (W): N 122.248 122.248 122.896 -0.648
RESID 111 (W): HA 5.073 5.073 4.992 0.081
RESID 111 (W): C 175.920 175.920 176.252 -0.332
RESID 111 (W): CA 57.189 57.189 57.394 -0.205
RESID 111 (W): CB 30.869 30.869 29.667 1.202
RESID 111 (W): H 8.650 8.650 8.492 0.158
RESID 112 (A): N 124.184 124.184 125.676 -1.492
RESID 112 (A): HA 4.168 4.168 4.578 -0.410
RESID 112 (A): C 174.995 174.995 175.592 -0.597
RESID 112 (A): CA 52.315 52.315 51.188 1.127
RESID 112 (A): CB 16.882 16.882 22.183 -5.301
RESID 112 (A): H 8.790 8.790 8.940 -0.150
RESID 113 (W): N 118.725 118.725 120.563 -1.838
RESID 113 (W): HA 6.156 6.156 5.475 0.681
RESID 113 (W): C 177.471 177.471 176.315 1.156
RESID 113 (W): CA 54.615 54.615 54.600 0.015
RESID 113 (W): CB 32.374 32.374 29.401 2.973
RESID 113 (W): H 8.969 8.969 8.706 0.263
RESID 114 (N): N 120.479 120.479 121.214 -0.735
RESID 114 (N): HA 5.490 5.490 5.697 -0.207
RESID 114 (N): C 174.708 174.708 174.126 0.582
RESID 114 (N): CA 51.758 51.758 51.918 -0.160
RESID 114 (N): CB 42.018 42.018 42.161 -0.143
RESID 114 (N): H 9.518 9.518 9.094 0.424
RESID 115 (D): N 118.209 118.209 127.746 -9.537
RESID 115 (D): HA 5.871 5.871 5.135 0.736
RESID 115 (D): C 174.291 174.291 175.750 -1.459
RESID 115 (D): CA 52.187 52.187 54.550 -2.362
RESID 115 (D): CB 40.504 40.504 42.110 -1.606
RESID 115 (D): H 8.563 8.563 9.153 -0.590
RESID 116 (V): N 118.669 118.669 119.755 -1.086
RESID 116 (V): HA 4.895 4.895 4.783 0.112
RESID 116 (V): C 172.334 172.334 173.529 -1.195
RESID 116 (V): CA 58.281 58.281 57.764 0.517
RESID 116 (V): CB 34.333 34.333 33.791 0.541
RESID 116 (V): H 9.369 9.369 9.129 0.240
RESID 117 (P): HA 4.934 4.934 4.506 0.428
RESID 117 (P): CA 63.076 63.076 63.036 0.040
RESID 117 (P): CB 32.359 32.359 31.736 0.623
RESID 118 (C): HA 4.450 4.450 4.338 0.112
RESID 118 (C): C 175.583 175.583 175.664 -0.081
RESID 118 (C): CA 58.904 58.904 60.757 -1.853
RESID 118 (C): CB 43.841 43.841 26.280 17.561
RESID 119 (N): N 117.251 117.251 116.111 1.140
RESID 119 (N): HA 4.913 4.913 4.724 0.189
RESID 119 (N): C 174.849 174.849 174.763 0.086
RESID 119 (N): CA 53.142 53.142 52.915 0.227
RESID 119 (N): CB 37.076 37.076 38.491 -1.415
RESID 119 (N): H 8.411 8.411 8.312 0.099
RESID 120 (F): N 123.415 123.415 122.392 1.023
RESID 120 (F): HA 4.546 4.546 4.686 -0.140
RESID 120 (F): C 173.156 173.156 174.472 -1.316
RESID 120 (F): CA 58.360 58.360 57.609 0.751
RESID 120 (F): CB 40.449 40.449 41.066 -0.617
RESID 120 (F): H 8.097 8.097 8.038 0.059
RESID 121 (E): N 119.143 119.143 125.803 -6.660
RESID 121 (E): HA 4.553 4.553 4.330 0.223
RESID 121 (E): C 174.732 174.732 174.964 -0.232
RESID 121 (E): CA 54.588 54.588 56.673 -2.085
RESID 121 (E): CB 30.420 30.420 29.687 0.733
RESID 121 (E): H 7.012 7.012 8.311 -1.299
RESID 122 (A): N 125.793 125.793 127.431 -1.638
RESID 122 (A): HA 4.471 4.471 4.985 -0.514
RESID 122 (A): C 177.616 177.616 175.777 1.839
RESID 122 (A): CA 51.243 51.243 50.875 0.368
RESID 122 (A): CB 20.602 20.602 22.161 -1.559
RESID 122 (A): H 8.441 8.441 9.179 -0.738
RESID 123 (S): N 115.420 115.420 114.900 0.520
RESID 123 (S): HA 4.522 4.522 5.216 -0.694
RESID 123 (S): C 172.514 172.514 173.930 -1.416
RESID 123 (S): CA 60.661 60.661 57.056 3.605
RESID 123 (S): CB 62.943 62.943 63.586 -0.643
RESID 123 (S): H 7.716 7.716 8.202 -0.486
RESID 124 (R): N 112.529 112.529 116.332 -3.803
RESID 124 (R): HA 5.490 5.490 5.094 0.396
RESID 124 (R): C 173.779 173.779 174.214 -0.435
RESID 124 (R): CA 55.939 55.939 55.630 0.309
RESID 124 (R): CB 31.925 31.925 33.928 -2.003
RESID 124 (R): H 8.840 8.840 8.484 0.356
RESID 125 (I): N 116.525 116.525 119.933 -3.408
RESID 125 (I): HA 4.718 4.718 4.859 -0.141
RESID 125 (I): C 175.656 175.656 174.427 1.229
RESID 125 (I): CA 60.836 60.836 59.546 1.290
RESID 125 (I): CB 41.558 41.558 41.165 0.393
RESID 125 (I): H 6.989 6.989 8.197 -1.208
RESID 126 (C): N 123.910 123.910 127.979 -4.069
RESID 126 (C): HA 5.570 5.570 5.026 0.544
RESID 126 (C): C 173.662 173.662 173.060 0.602
RESID 126 (C): CA 51.840 51.840 56.944 -5.104
RESID 126 (C): CB 39.141 39.141 29.254 9.887
RESID 126 (C): H 8.288 8.288 9.129 -0.841
RESID 127 (K): N 124.170 124.170 129.423 -5.253
RESID 127 (K): HA 5.619 5.619 5.381 0.238
RESID 127 (K): C 174.637 174.637 174.726 -0.089
RESID 127 (K): CA 55.235 55.235 54.820 0.415
RESID 127 (K): CB 38.518 38.518 35.855 2.663
RESID 127 (K): H 9.681 9.681 9.367 0.314
RESID 128 (I): N 129.226 129.226 126.208 3.018
RESID 128 (I): HA 4.900 4.900 4.750 0.150
RESID 128 (I): C 172.463 172.463 172.908 -0.445
RESID 128 (I): CA 58.384 58.384 57.128 1.256
RESID 128 (I): CB 43.888 43.888 41.919 1.969
RESID 128 (I): H 9.205 9.205 9.280 -0.075
RESID 129 (P): HA 4.991 4.991 4.470 0.521
RESID 129 (P): C 177.954 177.954 177.256 0.698
RESID 129 (P): CA 62.624 62.624 62.486 0.138
RESID 129 (P): CB 32.501 32.501 31.956 0.545
RESID 130 (G): N 110.745 110.745 110.694 0.051
RESID 130 (G): C 175.022 175.022 174.349 0.673
RESID 130 (G): CA 46.256 46.256 44.958 1.298
RESID 130 (G): H 8.673 8.673 8.428 0.245
RESID 131 (T): N 112.246 112.246 115.755 -3.509
RESID 131 (T): HA 4.427 4.427 4.288 0.139
RESID 131 (T): C 175.259 175.259 175.061 0.198
RESID 131 (T): CA 61.500 61.500 61.601 -0.101
RESID 131 (T): CB 69.998 69.998 68.511 1.487
RESID 131 (T): H 7.870 7.870 8.009 -0.139
RESID 132 (T): N 116.455 116.455 115.977 0.478
RESID 132 (T): HA 4.281 4.281 4.070 0.211
RESID 132 (T): C 174.867 174.867 175.467 -0.600
RESID 132 (T): CA 62.453 62.453 64.352 -1.899
RESID 132 (T): CB 69.868 69.868 68.058 1.810
RESID 132 (T): H 8.120 8.120 8.092 0.028
RESID 133 (L): N 124.001 124.001 117.862 6.139
RESID 133 (L): HA 4.262 4.262 4.321 -0.059
RESID 133 (L): C 177.365 177.365 178.069 -0.704
RESID 133 (L): CA 55.747 55.747 57.504 -1.757
RESID 133 (L): CB 42.322 42.322 41.589 0.733
RESID 133 (L): H 8.117 8.117 7.547 0.570
RESID 134 (N): N 119.222 119.222 117.734 1.488
RESID 134 (N): HA 4.621 4.621 4.654 -0.033
RESID 134 (N): C 175.725 175.725 176.870 -1.145
RESID 134 (N): CA 53.625 53.625 55.081 -1.456
RESID 134 (N): CB 38.836 38.836 39.920 -1.084
RESID 134 (N): H 8.325 8.325 7.639 0.686
RESID 135 (A): N 123.649 123.649 122.193 1.456
RESID 135 (A): HA 4.129 4.129 4.463 -0.334
RESID 135 (A): C 179.061 179.061 178.182 0.879
RESID 135 (A): CA 53.932 53.932 52.205 1.727
RESID 135 (A): CB 18.939 18.939 18.390 0.549
RESID 135 (A): H 8.205 8.205 8.270 -0.065
RESID 136 (E): N 119.187 119.187 120.221 -1.034
RESID 136 (E): HA 4.205 4.205 3.934 0.271
RESID 136 (E): C 177.504 177.504 178.222 -0.718
RESID 136 (E): CA 57.879 57.879 59.530 -1.651
RESID 136 (E): CB 29.646 29.646 28.706 0.940
RESID 136 (E): H 8.349 8.349 8.626 -0.277
RESID 137 (N): N 118.988 118.988 117.692 1.296
RESID 137 (N): HA 4.637 4.637 4.636 0.001
RESID 137 (N): C 176.785 176.785 177.542 -0.757
RESID 137 (N): CA 54.474 54.474 55.464 -0.990
RESID 137 (N): CB 38.709 38.709 37.883 0.826
RESID 137 (N): H 8.259 8.259 8.400 -0.141
RESID 138 (L): N 121.438 121.438 122.297 -0.859
RESID 138 (L): HA 4.135 4.135 4.055 0.080
RESID 138 (L): C 178.872 178.872 178.346 0.526
RESID 138 (L): CA 56.927 56.927 57.846 -0.919
RESID 138 (L): CB 42.001 42.001 41.114 0.887
RESID 138 (L): H 8.084 8.084 7.637 0.447
RESID 139 (Y): N 120.558 120.558 118.428 2.130
RESID 139 (Y): HA 4.286 4.286 4.198 0.088
RESID 139 (Y): C 177.587 177.587 177.666 -0.079
RESID 139 (Y): CA 60.145 60.145 61.122 -0.977
RESID 139 (Y): CB 38.366 38.366 38.732 -0.366
RESID 139 (Y): H 8.130 8.130 8.279 -0.149
RESID 140 (F): N 120.508 120.508 119.442 1.066
RESID 140 (F): HA 4.355 4.355 4.364 -0.009
RESID 140 (F): C 177.425 177.425 176.765 0.660
RESID 140 (F): CA 59.630 59.630 60.387 -0.757
RESID 140 (F): CB 39.252 39.252 39.389 -0.138
RESID 140 (F): H 8.275 8.275 7.815 0.460
RESID 141 (Q): N 119.274 119.274 117.861 1.413
RESID 141 (Q): HA 4.113 4.113 4.100 0.013
RESID 141 (Q): C 176.976 176.976 175.963 1.013
RESID 141 (Q): CA 57.363 57.363 56.675 0.688
RESID 141 (Q): CB 29.028 29.028 28.849 0.179
RESID 141 (Q): H 8.250 8.250 7.920 0.331
N HA C CA CB H
RESID 3 (C): -3.357 0.769 -0.450 -4.924 9.293 0.160
RESID 5 (I): ----- 0.011 -0.190 0.400 -0.355 -----
RESID 6 (D): -2.549 -0.162 ----- ----- ----- 0.079
RESID 7 (W): 2.456 -0.345 -0.402 0.753 -1.661 0.433
RESID 8 (R): 0.234 0.032 1.252 0.297 -1.084 0.141
RESID 9 (A): 0.503 -0.129 0.470 1.245 1.489 0.317
RESID 10 (F): -5.325 -0.558 -0.446 0.505 -0.954 -0.856
RESID 11 (Q): 1.747 -0.175 0.198 -0.586 -1.563 0.188
RESID 12 (S): -0.391 -0.409 0.929 1.558 -1.900 0.032
RESID 13 (N): -0.501 0.208 1.154 -0.032 0.708 0.420
RESID 14 (C): -0.929 0.101 0.542 -4.347 14.944 -0.194
RESID 15 (Y): 0.100 0.011 1.759 2.348 3.314 0.203
RESID 16 (F): -0.254 0.132 0.183 -0.194 -2.169 -0.539
RESID 17 (P): ----- 0.103 0.432 0.005 -0.655 -----
RESID 18 (L): 1.912 0.149 0.358 1.620 0.390 0.109
RESID 19 (T): -3.988 0.279 1.436 1.373 2.256 -0.003
RESID 20 (D): -3.305 0.145 -0.464 -1.881 -0.769 1.114
RESID 21 (N): 3.046 0.265 2.566 -0.852 1.078 -0.393
RESID 22 (K): 4.167 0.112 1.275 1.392 3.221 1.061
RESID 23 (T): -3.901 0.372 2.571 1.555 1.626 -0.177
RESID 24 (W): 2.670 -0.652 1.273 2.760 1.722 0.303
RESID 25 (A): -1.005 0.104 2.415 0.549 0.362 1.921
RESID 26 (E): -1.950 0.123 0.520 -0.784 1.427 -0.715
RESID 27 (S): 5.569 -0.218 -2.191 0.911 -0.440 0.180
RESID 28 (E): 3.621 0.291 0.589 1.135 -1.917 0.649
RESID 29 (R): 1.661 0.057 0.832 0.220 0.060 -0.169
RESID 30 (N): 2.182 -0.217 2.607 2.586 0.788 -0.158
RESID 31 (C): -0.281 -0.106 2.187 -3.859 5.984 0.709
RESID 32 (S): 4.486 0.358 2.452 0.198 0.983 0.273
RESID 33 (G): 1.871 ----- -0.201 -0.545 ----- -0.410
RESID 34 (M): -2.028 -0.066 -0.683 0.068 0.993 -0.423
RESID 35 (G): -1.328 ----- -0.419 -0.142 ----- -0.105
RESID 36 (A): -0.082 0.187 -1.123 -1.277 2.997 0.109
RESID 37 (H): -2.884 -0.091 0.591 -0.799 0.577 -0.723
RESID 38 (L): 1.106 0.389 1.683 0.338 1.142 1.093
RESID 39 (M): -4.819 -0.606 -0.326 3.337 1.729 -0.174
RESID 40 (T): 4.191 -0.232 -0.260 0.161 1.422 -1.576
RESID 41 (I): ----- 0.289 -0.813 -2.637 1.970 -----
RESID 42 (S): 0.964 0.071 -0.229 0.511 0.013 -0.264
RESID 43 (T): -3.561 0.036 -1.078 -0.627 1.456 -0.051
RESID 44 (E): -1.162 -0.602 0.446 0.003 0.452 0.318
RESID 45 (A): -2.982 -0.095 0.564 0.091 0.248 -0.096
RESID 46 (E): -0.123 0.190 -0.921 -0.174 1.133 0.051
RESID 47 (Q): 0.456 -0.133 -1.532 0.838 1.526 -0.644
RESID 48 (N): -2.035 0.012 -0.300 -1.091 -0.857 0.156
RESID 49 (F): 1.846 -0.241 -0.514 -0.762 -1.113 -0.447
RESID 50 (I): -4.509 -0.380 0.110 -2.953 1.171 -0.608
RESID 51 (I): -0.840 -0.062 0.436 1.212 0.717 -0.382
RESID 52 (Q): -1.640 -0.140 -1.241 -0.675 0.387 -0.711
RESID 53 (F): -1.916 0.182 -0.992 -2.233 -0.414 -0.155
RESID 54 (L): -2.197 0.167 -0.841 -0.561 0.336 -0.608
RESID 55 (D): 0.415 0.218 0.803 -1.816 -0.040 0.434
RESID 56 (R): 0.098 0.016 2.081 2.601 2.200 0.162
RESID 57 (R): 4.025 -0.119 1.235 1.441 -1.617 1.216
RESID 58 (L): -2.656 0.230 0.254 0.533 0.432 0.726
RESID 59 (S): 2.081 0.447 -0.210 0.199 0.905 -0.064
RESID 60 (Y): -4.267 -0.541 -0.173 -0.774 2.248 -0.131
RESID 61 (F): 0.442 0.690 -0.143 0.294 2.030 0.350
RESID 62 (L): -8.631 0.146 1.266 -1.995 2.182 -0.616
RESID 63 (G): -3.441 ----- -0.675 2.544 ----- -0.213
RESID 64 (L): 1.812 -0.069 ----- 0.920 -0.110 -1.109
RESID 65 (R): -2.544 0.519 0.255 0.663 1.337 -0.961
RESID 66 (D): 0.371 -0.151 2.562 -0.722 -3.154 0.260
RESID 67 (E): -3.680 -0.642 -0.324 3.321 0.136 -0.072
RESID 68 (N): -8.967 0.441 0.641 -1.145 1.612 -0.728
RESID 69 (A): 2.952 -0.280 -0.279 0.530 -0.005 -0.200
RESID 70 (K): -3.390 0.092 -0.098 -0.684 -0.187 -0.584
RESID 71 (G): ----- ----- 0.734 0.293 ----- -----
RESID 72 (Q): 4.491 0.031 -0.664 0.028 -0.679 0.155
RESID 73 (W): -2.336 -0.439 -0.231 -1.140 0.154 -1.307
RESID 74 (R): -2.229 -0.027 2.035 0.183 -0.090 0.362
RESID 75 (W): 0.148 -0.160 3.395 -1.516 1.009 0.444
RESID 76 (V): ----- 0.435 -2.167 -1.239 0.124 -----
RESID 77 (D): 1.574 -0.542 -0.858 -4.308 -0.740 -0.904
RESID 78 (Q): -5.608 -0.265 1.595 1.596 -3.418 0.257
RESID 79 (T): 0.070 -0.052 0.036 -1.008 0.923 0.156
RESID 80 (P): ----- -0.076 0.363 0.731 -0.306 -----
RESID 81 (F): 4.284 0.209 -0.439 -1.089 -0.154 0.293
RESID 82 (N): 3.787 0.101 -0.180 -2.369 0.552 0.742
RESID 83 (P): ----- -0.365 -0.401 -1.012 0.502 -----
RESID 84 (R): -2.477 0.148 0.911 -0.997 -0.183 -0.716
RESID 85 (R): 4.406 0.249 -0.650 -0.935 -0.835 0.318
RESID 86 (V): -9.804 0.612 ----- -2.033 1.100 -0.754
RESID 87 (F): ----- -0.123 -0.709 0.115 -0.848 -----
RESID 88 (W): -2.695 0.128 2.394 0.526 0.638 -1.080
RESID 89 (H): 1.798 -0.423 0.865 2.063 2.570 0.123
RESID 90 (K): -7.216 -0.089 1.044 0.138 -0.290 0.040
RESID 91 (N): -0.172 -0.115 -0.532 0.778 -0.775 0.176
RESID 92 (E): -1.639 -0.382 -1.052 -0.168 -1.071 -0.075
RESID 95 (N): ----- -0.280 1.419 -0.443 -1.255 -----
RESID 96 (S): -4.034 -0.036 0.694 0.053 0.827 -0.984
RESID 97 (Q): 6.968 0.363 1.436 -0.914 3.146 0.233
RESID 98 (G): 2.695 ----- -0.169 0.631 ----- 0.095
RESID 99 (E): -1.507 -0.285 1.108 1.265 1.773 -0.519
RESID 100 (N): ----- -0.004 ----- 1.982 -0.128 -----
RESID 101 (C): 7.856 0.015 ----- 2.236 12.927 0.594
RESID 102 (V): ----- 0.101 0.132 2.414 2.226 -----
RESID 103 (V): -2.122 0.162 0.180 -1.014 0.115 -0.262
RESID 104 (L): -0.500 -0.063 0.109 0.005 3.251 0.302
RESID 105 (V): -2.472 0.034 -0.202 2.019 0.452 0.643
RESID 106 (Y): 6.879 -0.170 1.281 -0.295 0.573 1.176
RESID 107 (N): 0.730 -0.355 -0.864 0.360 -0.318 0.100
RESID 108 (Q): -3.259 -0.310 0.392 0.453 -0.598 -0.292
RESID 109 (D): -3.984 0.215 0.080 0.129 -0.405 -0.235
RESID 110 (K): 1.517 0.116 0.019 1.495 0.419 0.107
RESID 111 (W): -0.648 0.081 -0.332 -0.205 1.202 0.158
RESID 112 (A): -1.492 -0.410 -0.597 1.127 -5.301 -0.150
RESID 113 (W): -1.838 0.681 1.156 0.015 2.973 0.263
RESID 114 (N): -0.735 -0.207 0.582 -0.160 -0.143 0.424
RESID 115 (D): -9.537 0.736 -1.459 -2.362 -1.606 -0.590
RESID 116 (V): -1.086 0.112 -1.195 0.517 0.541 0.240
RESID 117 (P): ----- 0.428 ----- 0.040 0.623 -----
RESID 118 (C): ----- 0.112 -0.081 -1.853 17.561 -----
RESID 119 (N): 1.140 0.189 0.086 0.227 -1.415 0.099
RESID 120 (F): 1.023 -0.140 -1.316 0.751 -0.617 0.059
RESID 121 (E): -6.660 0.223 -0.232 -2.085 0.733 -1.299
RESID 122 (A): -1.638 -0.514 1.839 0.368 -1.559 -0.738
RESID 123 (S): 0.520 -0.694 -1.416 3.605 -0.643 -0.486
RESID 124 (R): -3.803 0.396 -0.435 0.309 -2.003 0.356
RESID 125 (I): -3.408 -0.141 1.229 1.290 0.393 -1.208
RESID 126 (C): -4.069 0.544 0.602 -5.104 9.887 -0.841
RESID 127 (K): -5.253 0.238 -0.089 0.415 2.663 0.314
RESID 128 (I): 3.018 0.150 -0.445 1.256 1.969 -0.075
RESID 129 (P): ----- 0.521 0.698 0.138 0.545 -----
RESID 130 (G): 0.051 ----- 0.673 1.298 ----- 0.245
RESID 131 (T): -3.509 0.139 0.198 -0.101 1.487 -0.139
RESID 132 (T): 0.478 0.211 -0.600 -1.899 1.810 0.028
RESID 133 (L): 6.139 -0.059 -0.704 -1.757 0.733 0.570
RESID 134 (N): 1.488 -0.033 -1.145 -1.456 -1.084 0.686
RESID 135 (A): 1.456 -0.334 0.879 1.727 0.549 -0.065
RESID 136 (E): -1.034 0.271 -0.718 -1.651 0.940 -0.277
RESID 137 (N): 1.296 0.001 -0.757 -0.990 0.826 -0.141
RESID 138 (L): -0.859 0.080 0.526 -0.919 0.887 0.447
RESID 139 (Y): 2.130 0.088 -0.079 -0.977 -0.366 -0.149
RESID 140 (F): 1.066 -0.009 0.660 -0.757 -0.138 0.460
RESID 141 (Q): 1.413 0.013 1.013 0.688 0.179 0.331
DATA CS_STAT_INFO N RMS: 3.381 ppm Count: 122 Average Difference: 0.571 +/- 3.346 ppm
DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 143 Average Difference: -0.010 +/- 0.304 ppm
DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 131 Average Difference: -0.235 +/- 1.079 ppm
DATA CS_STAT_INFO CA RMS: 1.555 ppm Count: 136 Average Difference: 0.052 +/- 1.560 ppm
DATA CS_STAT_INFO CB RMS: 3.015 ppm Count: 130 Average Difference: -0.881 +/- 2.894 ppm
DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 122 Average Difference: 0.036 +/- 0.568 ppm