For BMRB entry 17784:
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For conformer 1:
Atom Original Corrected SPARTA Difference
RESID 3 (D): N 122.013 122.013 122.198 -0.185
RESID 3 (D): HA 4.586 4.586 4.746 -0.160
RESID 3 (D): C 175.426 175.426 177.314 -1.888
RESID 3 (D): CA 53.846 53.846 55.497 -1.651
RESID 3 (D): CB 41.124 41.124 40.884 0.240
RESID 3 (D): H 8.360 8.360 8.692 -0.332
RESID 4 (L): N 123.673 123.673 119.323 4.350
RESID 4 (L): HA 4.593 4.593 4.033 0.560
RESID 4 (L): CA 52.936 52.936 56.783 -3.847
RESID 4 (L): H 8.107 8.107 7.817 0.290
RESID 5 (P): N 118.346 118.346 118.570 -0.224
RESID 5 (P): HA 4.367 4.367 4.324 0.043
RESID 5 (P): C 178.736 178.736 176.881 1.855
RESID 5 (P): CA 63.531 63.531 64.051 -0.520
RESID 5 (P): CB 31.807 31.807 31.265 0.542
RESID 5 (P): H 7.472 7.472 7.731 -0.259
RESID 6 (G): N 108.470 108.470 103.574 4.896
RESID 6 (G): HA 4.164 4.164 4.615 -0.451
RESID 6 (G): C 174.204 174.204 174.057 0.147
RESID 6 (G): CA 45.368 45.368 44.438 0.930
RESID 6 (G): CB 29.312 29.312 30.939 -1.627
RESID 6 (G): H 8.412 8.412 7.898 0.514
RESID 7 (N): N 118.687 118.687 117.644 1.043
RESID 7 (N): HA 4.655 4.655 5.092 -0.437
RESID 7 (N): C 175.692 175.692 176.595 -0.903
RESID 7 (N): CA 53.475 53.475 53.896 -0.421
RESID 7 (N): CB 38.900 38.900 40.308 -1.408
RESID 7 (N): H 8.173 8.173 7.648 0.525
RESID 8 (K): N 121.405 121.405 120.744 0.661
RESID 8 (K): HA 3.962 3.962 4.206 -0.244
RESID 8 (K): C 176.401 176.401 175.751 0.650
RESID 8 (K): CA 56.785 56.785 60.976 -4.191
RESID 8 (K): CB 32.645 32.645 30.193 2.452
RESID 8 (K): H 8.279 8.279 8.438 -0.159
RESID 9 (D): HA 4.546 4.546 4.318 0.228
RESID 9 (D): C 176.380 176.380 175.100 1.280
RESID 9 (D): CA 54.393 54.393 54.819 -0.425
RESID 9 (D): CB 41.121 41.121 40.187 0.934
RESID 10 (K): N 121.832 121.832 114.229 7.603
RESID 10 (K): HA 4.234 4.234 3.401 0.833
RESID 10 (K): C 176.819 176.819 176.535 0.284
RESID 10 (K): CA 56.434 56.434 53.719 2.715
RESID 10 (K): CB 32.708 32.708 34.472 -1.764
RESID 10 (K): H 8.134 8.134 7.266 0.868
RESID 11 (K): N 121.835 121.835 123.368 -1.533
RESID 11 (K): HA 4.216 4.216 4.208 0.008
RESID 11 (K): C 176.659 176.659 175.791 0.868
RESID 11 (K): CA 56.667 56.667 60.790 -4.123
RESID 11 (K): CB 32.704 32.704 30.642 2.062
RESID 11 (K): H 8.248 8.248 7.233 1.015
RESID 12 (A): HA 4.289 4.289 4.331 -0.042
RESID 12 (A): C 177.932 177.932 178.527 -0.595
RESID 12 (A): CA 52.578 52.578 53.588 -1.010
RESID 12 (A): CB 19.255 19.255 18.206 1.049
RESID 13 (S): N 114.878 114.878 113.051 1.827
RESID 13 (S): HA 4.437 4.437 4.357 0.080
RESID 13 (S): C 174.743 174.743 175.933 -1.190
RESID 13 (S): CA 58.371 58.371 58.393 -0.022
RESID 13 (S): CB 63.783 63.783 62.175 1.608
RESID 13 (S): H 8.236 8.236 7.591 0.645
RESID 14 (L): N 121.148 121.148 117.183 3.965
RESID 14 (L): HA 3.782 3.782 3.514 0.268
RESID 14 (L): C 179.161 179.161 177.552 1.609
RESID 14 (L): CA 57.467 57.467 55.956 1.511
RESID 14 (L): CB 41.541 41.541 41.164 0.377
RESID 14 (L): H 8.040 8.040 7.390 0.650
RESID 15 (K): N 123.130 123.130 118.633 4.497
RESID 15 (K): HA 4.237 4.237 4.088 0.149
RESID 15 (K): C 176.334 176.334 178.765 -2.431
RESID 15 (K): CA 56.543 56.543 57.514 -0.971
RESID 15 (K): CB 32.769 32.769 32.616 0.153
RESID 15 (K): H 8.219 8.219 7.806 0.413
RESID 16 (K): N 122.779 122.779 120.814 1.965
RESID 16 (K): HA 3.719 3.719 4.074 -0.355
RESID 16 (K): C 176.341 176.341 177.172 -0.831
RESID 16 (K): CA 55.883 55.883 59.180 -3.297
RESID 16 (K): CB 33.040 33.040 32.683 0.357
RESID 16 (K): H 8.256 8.256 7.949 0.307
RESID 17 (S): N 119.025 119.025 106.253 12.772
RESID 17 (S): HA 4.325 4.325 4.670 -0.345
RESID 17 (S): C 172.585 172.585 175.097 -2.512
RESID 17 (S): CA 55.976 55.976 57.237 -1.261
RESID 17 (S): CB 63.318 63.318 63.257 0.061
RESID 17 (S): H 8.331 8.331 7.288 1.043
RESID 18 (P): N 103.076 103.076 110.857 -7.781
RESID 18 (P): HA 4.400 4.400 4.068 0.332
RESID 18 (P): C 176.036 176.036 175.977 0.059
RESID 18 (P): CA 63.136 63.136 64.606 -1.470
RESID 18 (P): H 8.817 8.817 7.515 1.302
RESID 19 (A): N 124.279 124.279 124.739 -0.460
RESID 19 (A): HA 4.236 4.236 4.085 0.151
RESID 19 (A): C 177.651 177.651 176.913 0.738
RESID 19 (A): CA 52.376 52.376 53.038 -0.662
RESID 19 (A): CB 19.176 19.176 18.701 0.475
RESID 19 (A): H 8.269 8.269 7.573 0.696
RESID 20 (K): N 120.932 120.932 115.377 5.555
RESID 20 (K): HA 4.298 4.298 4.673 -0.375
RESID 20 (K): C 176.473 176.473 175.329 1.144
RESID 20 (K): CA 56.169 56.169 55.732 0.437
RESID 20 (K): CB 32.979 32.979 33.593 -0.614
RESID 20 (K): H 8.248 8.248 7.782 0.466
RESID 21 (V): N 121.877 121.877 117.448 4.429
RESID 21 (V): HA 4.070 4.070 4.483 -0.413
RESID 21 (V): C 175.993 175.993 175.549 0.444
RESID 21 (V): CA 62.129 62.129 63.347 -1.218
RESID 21 (V): CB 32.790 32.790 32.949 -0.159
RESID 21 (V): H 8.125 8.125 7.508 0.617
RESID 22 (Q): N 124.587 124.587 117.811 6.776
RESID 22 (Q): HA 4.369 4.369 4.734 -0.365
RESID 22 (Q): C 175.871 175.871 176.876 -1.005
RESID 22 (Q): CA 55.548 55.548 56.327 -0.779
RESID 22 (Q): CB 29.585 29.585 29.774 -0.189
RESID 22 (Q): H 8.517 8.517 7.606 0.911
RESID 23 (S): N 117.746 117.746 119.420 -1.674
RESID 23 (S): HA 4.396 4.396 4.254 0.142
RESID 23 (S): C 174.940 174.940 172.944 1.996
RESID 23 (S): CA 58.344 58.344 59.126 -0.782
RESID 23 (S): H 8.397 8.397 8.201 0.196
RESID 24 (K): N 123.103 123.103 118.091 5.012
RESID 24 (K): HA 4.273 4.273 4.545 -0.272
RESID 24 (K): C 176.597 176.597 176.310 0.287
RESID 24 (K): CA 57.039 57.039 54.283 2.756
RESID 24 (K): CB 32.618 32.618 33.689 -1.071
RESID 24 (K): H 8.483 8.483 7.639 0.844
RESID 25 (D): N 119.685 119.685 128.254 -8.569
RESID 25 (D): HA 4.436 4.436 4.354 0.082
RESID 25 (D): C 176.404 176.404 178.177 -1.773
RESID 25 (D): CA 55.057 55.057 57.146 -2.089
RESID 25 (D): CB 40.908 40.908 40.888 0.020
RESID 25 (D): H 8.314 8.314 9.167 -0.853
RESID 26 (R): N 120.347 120.347 119.620 0.727
RESID 26 (R): HA 4.200 4.200 4.101 0.099
RESID 26 (R): C 176.240 176.240 178.122 -1.882
RESID 26 (R): CA 56.717 56.717 58.831 -2.114
RESID 26 (R): CB 30.282 30.282 30.391 -0.109
RESID 26 (R): H 8.049 8.049 7.765 0.284
RESID 27 (D): N 120.620 120.620 119.594 1.026
RESID 27 (D): HA 4.591 4.591 4.205 0.386
RESID 27 (D): C 177.118 177.118 178.384 -1.266
RESID 27 (D): CA 54.541 54.541 56.242 -1.701
RESID 27 (D): CB 41.077 41.077 40.730 0.347
RESID 27 (D): H 8.126 8.126 7.574 0.552
RESID 28 (M): N 122.891 122.891 118.861 4.030
RESID 28 (M): HA 4.392 4.392 4.251 0.141
RESID 28 (M): C 178.263 178.263 177.204 1.059
RESID 28 (M): CA 56.829 56.829 57.230 -0.401
RESID 28 (M): H 8.607 8.607 8.439 0.168
RESID 29 (G): N 107.365 107.365 109.826 -2.461
RESID 29 (G): HA 4.361 4.361 4.512 -0.151
RESID 29 (G): C 175.260 175.260 176.704 -1.444
RESID 29 (G): CA 48.237 48.237 48.405 -0.168
RESID 29 (G): CB 39.538 39.538 41.216 -1.678
RESID 29 (G): H 8.641 8.641 7.991 0.650
RESID 30 (A): N 123.752 123.752 121.969 1.783
RESID 30 (A): HA 3.971 3.971 4.166 -0.195
RESID 30 (A): C 180.548 180.548 179.969 0.579
RESID 30 (A): CA 54.957 54.957 53.815 1.142
RESID 30 (A): CB 18.068 18.068 18.062 0.006
RESID 30 (A): H 7.972 7.972 7.359 0.613
RESID 31 (A): N 121.802 121.802 122.743 -0.941
RESID 31 (A): HA 4.098 4.098 4.037 0.061
RESID 31 (A): C 181.104 181.104 179.854 1.250
RESID 31 (A): CA 55.114 55.114 54.233 0.881
RESID 31 (A): CB 18.059 18.059 18.701 -0.642
RESID 31 (A): H 7.939 7.939 7.991 -0.052
RESID 32 (L): N 119.688 119.688 117.452 2.236
RESID 32 (L): HA 4.009 4.009 4.185 -0.176
RESID 32 (L): C 178.190 178.190 178.618 -0.428
RESID 32 (L): CA 57.940 57.940 58.702 -0.762
RESID 32 (L): CB 41.814 41.814 41.697 0.117
RESID 32 (L): H 8.307 8.307 7.814 0.493
RESID 33 (R): N 116.246 116.246 120.333 -4.087
RESID 33 (R): HA 3.838 3.838 4.175 -0.337
RESID 33 (R): C 180.166 180.166 178.135 2.031
RESID 33 (R): CA 61.569 61.569 58.992 2.577
RESID 33 (R): CB 30.611 30.611 30.371 0.240
RESID 33 (R): H 8.423 8.423 7.684 0.739
RESID 34 (S): N 113.170 113.170 113.936 -0.766
RESID 34 (S): HA 4.252 4.252 4.438 -0.186
RESID 34 (S): C 176.666 176.666 176.519 0.147
RESID 34 (S): CA 61.557 61.557 61.096 0.461
RESID 34 (S): CB 62.846 62.846 62.414 0.432
RESID 34 (S): H 8.117 8.117 8.251 -0.134
RESID 35 (A): N 122.963 122.963 122.960 0.003
RESID 35 (A): HA 3.933 3.933 4.037 -0.104
RESID 35 (A): C 178.921 178.921 178.644 0.277
RESID 35 (A): CA 54.458 54.458 56.525 -2.067
RESID 35 (A): CB 17.949 17.949 19.012 -1.063
RESID 35 (A): H 7.705 7.705 7.807 -0.102
RESID 36 (Y): N 112.831 112.831 120.820 -7.989
RESID 36 (Y): HA 3.929 3.929 4.432 -0.503
RESID 36 (Y): C 175.716 175.716 177.629 -1.913
RESID 36 (Y): CA 57.752 57.752 60.321 -2.569
RESID 36 (Y): CB 38.555 38.555 38.086 0.469
RESID 36 (Y): H 7.203 7.203 7.565 -0.362
RESID 37 (Q): N 121.418 121.418 120.369 1.049
RESID 37 (Q): HA 4.158 4.158 4.058 0.100
RESID 37 (Q): C 177.510 177.510 177.005 0.505
RESID 37 (Q): CA 58.648 58.648 58.100 0.548
RESID 37 (Q): CB 28.301 28.301 28.501 -0.200
RESID 37 (Q): H 7.208 7.208 7.930 -0.722
RESID 38 (K): N 117.107 117.107 117.239 -0.132
RESID 38 (K): HA 3.985 3.985 4.258 -0.273
RESID 38 (K): C 179.007 179.007 177.306 1.701
RESID 38 (K): CA 59.160 59.160 57.985 1.175
RESID 38 (K): CB 31.695 31.695 32.417 -0.722
RESID 38 (K): H 8.443 8.443 7.630 0.813
RESID 39 (T): N 113.151 113.151 109.580 3.571
RESID 39 (T): HA 3.800 3.800 4.398 -0.598
RESID 39 (T): C 175.621 175.621 176.079 -0.458
RESID 39 (T): CA 67.238 67.238 62.506 4.732
RESID 39 (T): CB 69.537 69.537 70.593 -1.056
RESID 39 (T): H 7.610 7.610 7.756 -0.146
RESID 40 (I): N 114.958 114.958 123.597 -8.639
RESID 40 (I): HA 3.749 3.749 3.806 -0.057
RESID 40 (I): C 176.415 176.415 176.408 0.007
RESID 40 (I): CA 61.895 61.895 64.891 -2.996
RESID 40 (I): CB 36.414 36.414 37.180 -0.766
RESID 40 (I): H 7.132 7.132 7.738 -0.606
RESID 41 (E): N 118.462 118.462 117.571 0.891
RESID 41 (E): HA 4.127 4.127 4.538 -0.411
RESID 41 (E): C 176.616 176.616 175.171 1.445
RESID 41 (E): CA 56.205 56.205 56.515 -0.310
RESID 41 (E): CB 30.398 30.398 30.508 -0.110
RESID 41 (E): H 7.117 7.117 8.198 -1.081
RESID 42 (E): N 120.052 120.052 119.171 0.881
RESID 42 (E): HA 4.138 4.138 4.735 -0.597
RESID 42 (E): C 176.811 176.811 173.999 2.812
RESID 42 (E): CA 56.154 56.154 55.919 0.235
RESID 42 (E): CB 30.896 30.896 29.344 1.552
RESID 42 (E): H 7.057 7.057 7.868 -0.811
RESID 43 (Q): HA 4.114 4.114 4.398 -0.284
RESID 43 (Q): C 176.198 176.198 176.176 0.022
RESID 43 (Q): CA 55.861 55.861 57.391 -1.530
RESID 43 (Q): CB 28.830 28.830 28.591 0.239
RESID 44 (V): N 126.691 126.691 117.790 8.901
RESID 44 (V): HA 3.938 3.938 4.053 -0.115
RESID 44 (V): C 173.781 173.781 176.899 -3.118
RESID 44 (V): CA 61.374 61.374 63.770 -2.396
RESID 44 (V): CB 32.050 32.050 31.580 0.470
RESID 44 (V): H 8.584 8.584 8.366 0.218
RESID 45 (P): N 116.921 116.921 117.504 -0.583
RESID 45 (P): HA 4.329 4.329 4.529 -0.200
RESID 45 (P): C 177.782 177.782 177.036 0.746
RESID 45 (P): CA 63.158 63.158 62.296 0.862
RESID 45 (P): CB 33.342 33.342 32.675 0.667
RESID 45 (P): H 8.033 8.033 7.811 0.222
RESID 46 (D): N 125.229 125.229 121.545 3.684
RESID 46 (D): HA 4.220 4.220 5.147 -0.927
RESID 46 (D): C 177.904 177.904 173.452 4.452
RESID 46 (D): CA 58.082 58.082 49.846 8.236
RESID 46 (D): CB 40.505 40.505 41.964 -1.459
RESID 46 (D): H 8.856 8.856 7.585 1.271
RESID 47 (E): HA 4.140 4.140 4.616 -0.476
RESID 47 (E): C 179.690 179.690 175.447 4.243
RESID 47 (E): CA 59.409 59.409 56.288 3.121
RESID 47 (E): CB 28.722 28.722 31.640 -2.918
RESID 48 (M): N 115.509 115.509 116.012 -0.503
RESID 48 (M): HA 4.040 4.040 4.652 -0.612
RESID 48 (M): C 177.155 177.155 176.084 1.071
RESID 48 (M): CA 59.219 59.219 55.296 3.923
RESID 48 (M): CB 31.918 31.918 33.392 -1.474
RESID 48 (M): H 7.424 7.424 8.455 -1.031
RESID 49 (L): N 120.007 120.007 120.050 -0.043
RESID 49 (L): HA 3.883 3.883 4.141 -0.258
RESID 49 (L): C 179.486 179.486 177.936 1.550
RESID 49 (L): CA 57.948 57.948 56.651 1.297
RESID 49 (L): CB 40.524 40.524 41.801 -1.277
RESID 49 (L): H 7.509 7.509 8.288 -0.779
RESID 50 (D): N 118.443 118.443 115.002 3.441
RESID 50 (D): HA 4.331 4.331 4.537 -0.206
RESID 50 (D): C 178.881 178.881 176.052 2.829
RESID 50 (D): CA 57.361 57.361 55.197 2.164
RESID 50 (D): CB 40.975 40.975 40.815 0.161
RESID 50 (D): H 8.412 8.412 7.718 0.694
RESID 51 (L): N 118.483 118.483 117.275 1.208
RESID 51 (L): HA 3.986 3.986 4.507 -0.521
RESID 51 (L): C 178.678 178.678 174.675 4.003
RESID 51 (L): CA 58.075 58.075 53.149 4.926
RESID 51 (L): CB 42.422 42.422 44.287 -1.865
RESID 51 (L): H 6.918 6.918 7.491 -0.573
RESID 52 (L): HA 3.876 3.876 4.183 -0.307
RESID 52 (L): C 180.304 180.304 175.354 4.950
RESID 52 (L): CA 58.043 58.043 55.447 2.596
RESID 52 (L): CB 40.890 40.890 42.621 -1.731
RESID 53 (N): N 117.281 117.281 113.024 4.257
RESID 53 (N): HA 4.434 4.434 4.559 -0.125
RESID 53 (N): C 177.479 177.479 175.714 1.765
RESID 53 (N): CA 55.288 55.288 53.311 1.977
RESID 53 (N): CB 37.923 37.923 38.957 -1.034
RESID 53 (N): H 8.103 8.103 8.155 -0.052
RESID 54 (K): N 118.878 118.878 119.843 -0.965
RESID 54 (K): HA 4.198 4.198 4.231 -0.033
RESID 54 (K): C 177.907 177.907 177.782 0.125
RESID 54 (K): CA 57.932 57.932 58.983 -1.051
RESID 54 (K): CB 32.590 32.590 32.175 0.415
RESID 54 (K): H 7.549 7.549 8.057 -0.508
RESID 55 (L): N 120.666 120.666 119.207 1.459
RESID 55 (L): HA 4.496 4.496 4.359 0.137
RESID 55 (L): C 176.584 176.584 178.215 -1.631
RESID 55 (L): CA 53.840 53.840 56.752 -2.912
RESID 55 (L): H 7.461 7.461 7.545 -0.084
RESID 56 (A): N 124.628 124.628 124.311 0.317
RESID 56 (A): HA 4.374 4.374 4.398 -0.024
RESID 56 (A): C 177.003 177.003 179.965 -2.962
RESID 56 (A): CA 52.737 52.737 55.303 -2.567
RESID 56 (A): CB 18.967 18.967 18.318 0.649
RESID 56 (A): H 7.630 7.630 7.768 -0.138
RESID 57 (L): N 119.043 119.043 116.940 2.103
RESID 57 (L): HA 4.348 4.348 4.532 -0.184
RESID 57 (L): C 175.812 175.812 180.077 -4.265
RESID 57 (L): CA 55.147 55.147 55.061 0.086
RESID 57 (L): CB 42.248 42.248 40.989 1.260
RESID 57 (L): H 7.573 7.573 7.548 0.025
RESID 58 (E): N 120.784 120.784 119.834 0.950
RESID 58 (E): HA 4.431 4.431 4.538 -0.107
RESID 58 (E): C 176.211 176.211 179.068 -2.857
RESID 58 (E): CA 55.288 55.288 58.956 -3.668
RESID 58 (E): CB 30.453 30.453 29.625 0.827
RESID 58 (E): H 8.292 8.292 7.907 0.385
RESID 59 (L): N 124.198 124.198 118.973 5.225
RESID 59 (L): HA 4.440 4.440 4.259 0.181
RESID 59 (L): C 176.758 176.758 179.035 -2.277
RESID 59 (L): CA 55.124 55.124 56.099 -0.975
RESID 59 (L): CB 42.304 42.304 41.292 1.012
RESID 59 (L): H 8.569 8.569 7.706 0.863
RESID 60 (V): N 122.364 122.364 121.241 1.123
RESID 60 (V): HA 4.429 4.429 3.992 0.437
RESID 60 (V): C 174.215 174.215 177.945 -3.730
RESID 60 (V): CA 59.799 59.799 65.575 -5.776
RESID 60 (V): CB 32.682 32.682 32.469 0.213
RESID 60 (V): H 8.087 8.087 7.802 0.285
RESID 61 (P): N 119.284 119.284 118.165 1.119
RESID 61 (P): HA 4.414 4.414 4.103 0.311
RESID 61 (P): C 178.983 178.983 178.428 0.555
RESID 61 (P): CA 63.324 63.324 65.639 -2.315
RESID 61 (P): CB 32.053 32.053 30.971 1.082
RESID 61 (P): H 8.786 8.786 8.409 0.377
RESID 62 (R): N 126.605 126.605 121.404 5.201
RESID 62 (R): HA 4.151 4.151 4.100 0.051
RESID 62 (R): C 181.116 181.116 177.340 3.776
RESID 62 (R): CA 57.397 57.397 57.974 -0.577
RESID 62 (R): H 7.951 7.951 7.699 0.252
RESID 63 (I): N 124.898 124.898 121.517 3.381
RESID 63 (I): HA 3.746 3.746 3.920 -0.174
RESID 63 (I): C 178.549 178.549 177.182 1.367
RESID 63 (I): CA 62.724 62.724 61.716 1.008
RESID 63 (I): CB 36.600 36.600 36.624 -0.024
RESID 63 (I): H 7.531 7.531 7.341 0.190
RESID 64 (W): N 122.035 122.035 121.925 0.110
RESID 64 (W): HA 3.448 3.448 3.651 -0.203
RESID 64 (W): C 178.053 178.053 177.426 0.627
RESID 64 (W): CA 60.765 60.765 61.311 -0.546
RESID 64 (W): CB 28.512 28.512 29.035 -0.523
RESID 64 (W): H 8.719 8.719 7.320 1.399
RESID 65 (A): N 119.840 119.840 118.926 0.914
RESID 65 (A): HA 3.586 3.586 3.846 -0.260
RESID 65 (A): C 180.275 180.275 179.170 1.105
RESID 65 (A): CA 54.704 54.704 54.529 0.175
RESID 65 (A): CB 18.102 18.102 18.034 0.068
RESID 65 (A): H 8.518 8.518 8.348 0.170
RESID 66 (S): N 111.793 111.793 112.693 -0.900
RESID 66 (S): HA 4.156 4.156 4.211 -0.055
RESID 66 (S): C 175.194 175.194 175.572 -0.378
RESID 66 (S): CA 60.077 60.077 58.807 1.270
RESID 66 (S): CB 63.332 63.332 62.974 0.358
RESID 66 (S): H 7.435 7.435 7.499 -0.064
RESID 67 (A): N 123.331 123.331 123.202 0.129
RESID 67 (A): HA 4.158 4.158 4.129 0.029
RESID 67 (A): C 177.940 177.940 178.463 -0.523
RESID 67 (A): CA 53.136 53.136 54.526 -1.390
RESID 67 (A): CB 19.077 19.077 19.409 -0.332
RESID 67 (A): H 7.367 7.367 7.078 0.289
RESID 68 (N): N 116.184 116.184 115.501 0.683
RESID 68 (N): HA 4.393 4.393 4.390 0.003
RESID 68 (N): C 175.253 175.253 176.158 -0.905
RESID 68 (N): CA 53.533 53.533 54.246 -0.713
RESID 68 (N): CB 38.521 38.521 37.866 0.655
RESID 68 (N): H 7.561 7.561 7.567 -0.006
RESID 69 (A): N 123.512 123.512 119.955 3.557
RESID 69 (A): HA 4.110 4.110 4.309 -0.199
RESID 69 (A): C 177.945 177.945 177.310 0.635
RESID 69 (A): CA 53.558 53.558 52.932 0.626
RESID 69 (A): CB 18.899 18.899 18.675 0.224
RESID 69 (A): H 7.717 7.717 7.689 0.028
RESID 70 (D): N 118.059 118.059 117.193 0.866
RESID 70 (D): HA 4.594 4.594 4.653 -0.059
RESID 70 (D): C 176.717 176.717 176.682 0.035
RESID 70 (D): CA 54.541 54.541 53.840 0.701
RESID 70 (D): CB 41.151 41.151 41.895 -0.744
RESID 70 (D): H 8.083 8.083 7.571 0.512
RESID 71 (G): N 108.461 108.461 108.305 0.156
RESID 71 (G): C 174.205 174.205 175.706 -1.501
RESID 71 (G): CA 45.419 45.419 45.674 -0.255
RESID 71 (G): H 7.943 7.943 7.762 0.181
RESID 72 (E): N 120.519 120.519 119.290 1.229
RESID 72 (E): HA 4.296 4.296 4.270 0.026
RESID 72 (E): C 176.563 176.563 175.600 0.963
RESID 72 (E): CA 56.432 56.432 56.440 -0.008
RESID 72 (E): CB 30.443 30.443 29.710 0.733
RESID 72 (E): H 8.131 8.131 8.314 -0.183
RESID 73 (A): N 125.291 125.291 118.986 6.305
RESID 73 (A): HA 4.297 4.297 4.613 -0.316
RESID 73 (A): C 177.768 177.768 174.984 2.784
RESID 73 (A): CA 52.609 52.609 51.523 1.086
RESID 73 (A): CB 19.015 19.015 21.147 -2.132
RESID 73 (A): H 8.251 8.251 7.390 0.861
RESID 74 (Q): N 119.622 119.622 117.863 1.759
RESID 74 (Q): HA 4.409 4.409 4.699 -0.290
RESID 74 (Q): C 176.325 176.325 175.197 1.128
RESID 74 (Q): CA 55.800 55.800 54.364 1.436
RESID 74 (Q): CB 29.411 29.411 31.422 -2.011
RESID 74 (Q): H 8.353 8.353 8.591 -0.238
RESID 75 (T): N 115.042 115.042 115.315 -0.273
RESID 75 (T): HA 4.411 4.411 4.378 0.033
RESID 75 (T): C 174.499 174.499 175.285 -0.786
RESID 75 (T): CA 61.662 61.662 62.839 -1.177
RESID 75 (T): CB 69.929 69.929 69.513 0.416
RESID 75 (T): H 8.203 8.203 8.473 -0.270
RESID 76 (S): N 117.951 117.951 120.335 -2.384
RESID 76 (S): HA 4.471 4.471 4.766 -0.295
RESID 76 (S): C 174.494 174.494 173.375 1.119
RESID 76 (S): CA 58.361 58.361 58.231 0.130
RESID 76 (S): CB 63.915 63.915 64.532 -0.618
RESID 76 (S): H 8.351 8.351 8.435 -0.084
RESID 77 (Q): N 122.561 122.561 117.334 5.227
RESID 77 (Q): HA 4.405 4.405 4.624 -0.219
RESID 77 (Q): C 175.964 175.964 173.568 2.396
RESID 77 (Q): CA 55.818 55.818 54.941 0.877
RESID 77 (Q): CB 29.414 29.414 30.815 -1.401
RESID 77 (Q): H 8.451 8.451 8.250 0.201
RESID 78 (S): N 116.941 116.941 112.729 4.212
RESID 78 (S): HA 4.471 4.471 5.170 -0.699
RESID 78 (S): C 174.388 174.388 173.219 1.169
RESID 78 (S): CA 58.309 58.309 56.689 1.620
RESID 78 (S): CB 64.014 64.014 66.333 -2.319
RESID 78 (S): H 8.362 8.362 8.216 0.146
RESID 79 (D): N 122.491 122.491 116.524 5.967
RESID 79 (D): HA 4.632 4.632 4.814 -0.182
RESID 79 (D): C 176.035 176.035 175.079 0.956
RESID 79 (D): CA 54.279 54.279 53.831 0.448
RESID 79 (D): CB 41.061 41.061 41.386 -0.325
RESID 79 (D): H 8.372 8.372 8.655 -0.283
RESID 80 (A): N 123.649 123.649 122.911 0.738
RESID 80 (A): HA 4.299 4.299 4.556 -0.257
RESID 80 (A): C 177.238 177.238 175.966 1.272
RESID 80 (A): CA 52.541 52.541 51.333 1.208
RESID 80 (A): CB 19.484 19.484 21.282 -1.798
RESID 80 (A): H 8.141 8.141 7.557 0.584
RESID 81 (E): N 119.246 119.246 116.790 2.456
RESID 81 (E): HA 4.383 4.383 4.409 -0.026
RESID 81 (E): C 176.912 176.912 175.747 1.165
RESID 81 (E): CA 56.000 56.000 56.275 -0.275
RESID 81 (E): CB 31.218 31.218 31.007 0.211
RESID 81 (E): H 8.313 8.313 8.484 -0.171
RESID 82 (G): N 109.355 109.355 107.516 1.839
RESID 82 (G): C 175.179 175.179 174.330 0.849
RESID 82 (G): CA 45.641 45.641 45.343 0.298
RESID 82 (G): H 8.424 8.424 7.883 0.541
RESID 83 (T): N 114.452 114.452 114.350 0.102
RESID 83 (T): HA 4.066 4.066 4.532 -0.466
RESID 83 (T): C 176.124 176.124 174.664 1.460
RESID 83 (T): CA 63.998 63.998 62.408 1.590
RESID 83 (T): CB 69.002 69.002 69.397 -0.395
RESID 83 (T): H 8.272 8.272 7.808 0.464
RESID 84 (E): N 122.854 122.854 117.266 5.588
RESID 84 (E): HA 3.920 3.920 4.509 -0.589
RESID 84 (E): C 177.003 177.003 176.470 0.533
RESID 84 (E): CA 58.507 58.507 56.702 1.805
RESID 84 (E): CB 28.843 28.843 29.623 -0.780
RESID 84 (E): H 8.680 8.680 7.931 0.749
RESID 85 (A): N 121.628 121.628 123.252 -1.624
RESID 85 (A): HA 3.972 3.972 4.249 -0.277
RESID 85 (A): C 179.960 179.960 179.143 0.817
RESID 85 (A): CA 54.795 54.795 54.124 0.671
RESID 85 (A): CB 18.426 18.426 18.379 0.047
RESID 85 (A): H 7.790 7.790 8.137 -0.347
RESID 86 (V): N 118.470 118.470 118.151 0.319
RESID 86 (V): HA 3.707 3.707 3.873 -0.166
RESID 86 (V): C 177.659 177.659 176.245 1.414
RESID 86 (V): CA 65.410 65.410 64.608 0.802
RESID 86 (V): CB 31.753 31.753 31.512 0.240
RESID 86 (V): H 7.721 7.721 8.132 -0.411
RESID 87 (A): N 122.747 122.747 118.372 4.375
RESID 87 (A): HA 3.999 3.999 4.368 -0.369
RESID 87 (A): C 179.414 179.414 177.569 1.845
RESID 87 (A): CA 55.075 55.075 53.191 1.883
RESID 87 (A): CB 18.109 18.109 18.880 -0.771
RESID 87 (A): H 7.864 7.864 7.293 0.571
RESID 88 (R): N 116.481 116.481 118.485 -2.004
RESID 88 (R): HA 4.022 4.022 4.308 -0.286
RESID 88 (R): C 178.564 178.564 178.061 0.503
RESID 88 (R): CA 58.902 58.902 57.862 1.040
RESID 88 (R): CB 30.143 30.143 31.402 -1.259
RESID 88 (R): H 8.294 8.294 7.539 0.755
RESID 89 (A): N 121.255 121.255 122.658 -1.403
RESID 89 (A): HA 4.159 4.159 4.220 -0.061
RESID 89 (A): C 179.693 179.693 178.033 1.660
RESID 89 (A): CA 54.490 54.490 54.323 0.167
RESID 89 (A): CB 18.279 18.279 18.489 -0.210
RESID 89 (A): H 7.863 7.863 8.369 -0.506
RESID 90 (R): N 116.570 116.570 114.192 2.378
RESID 90 (R): HA 4.152 4.152 4.542 -0.390
RESID 90 (R): C 178.476 178.476 176.060 2.416
RESID 90 (R): CA 58.249 58.249 56.156 2.093
RESID 90 (R): CB 29.557 29.557 31.883 -2.326
RESID 90 (R): H 7.869 7.869 8.032 -0.163
RESID 91 (L): N 118.295 118.295 118.190 0.105
RESID 91 (L): HA 4.213 4.213 4.701 -0.488
RESID 91 (L): C 179.399 179.399 176.371 3.028
RESID 91 (L): CA 57.384 57.384 54.076 3.308
RESID 91 (L): CB 42.139 42.139 43.459 -1.320
RESID 91 (L): H 8.051 8.051 7.662 0.389
RESID 92 (A): N 120.491 120.491 122.925 -2.434
RESID 92 (A): HA 4.088 4.088 4.202 -0.114
RESID 92 (A): C 178.190 178.190 178.110 0.080
RESID 92 (A): CA 54.269 54.269 54.255 0.014
RESID 92 (A): CB 18.855 18.855 18.092 0.763
RESID 92 (A): H 7.931 7.931 8.304 -0.373
RESID 93 (R): N 114.593 114.593 115.735 -1.142
RESID 93 (R): HA 4.304 4.304 4.471 -0.167
RESID 93 (R): CA 56.024 56.024 55.319 0.705
RESID 93 (R): CB 30.506 30.506 30.909 -0.403
RESID 93 (R): H 7.448 7.448 8.066 -0.618
RESID 94 (M): N 118.509 118.509 122.908 -4.399
RESID 94 (M): HA 4.553 4.553 4.468 0.085
RESID 94 (M): C 176.559 176.559 176.370 0.189
RESID 94 (M): CA 55.393 55.393 56.057 -0.664
RESID 94 (M): CB 34.235 34.235 33.758 0.477
RESID 94 (M): H 7.392 7.392 7.613 -0.221
RESID 95 (T): N 114.581 114.581 121.399 -6.818
RESID 95 (T): HA 4.539 4.539 4.419 0.120
RESID 95 (T): C 173.772 173.772 173.660 0.112
RESID 95 (T): CA 60.392 60.392 60.590 -0.198
RESID 95 (T): CB 68.067 68.067 69.509 -1.442
RESID 95 (T): H 8.707 8.707 8.580 0.127
RESID 96 (P): HA 4.588 4.588 4.422 0.166
RESID 96 (P): CA 66.116 66.116 64.927 1.189
RESID 96 (P): CB 32.251 32.251 31.886 0.365
RESID 97 (L): N 117.653 117.653 114.625 3.028
RESID 97 (L): HA 4.179 4.179 4.612 -0.433
RESID 97 (L): C 178.696 178.696 177.760 0.936
RESID 97 (L): CA 58.228 58.228 56.236 1.992
RESID 97 (L): CB 42.118 42.118 43.094 -0.976
RESID 97 (L): H 8.446 8.446 7.642 0.804
RESID 98 (S): N 115.237 115.237 116.828 -1.591
RESID 98 (S): HA 4.063 4.063 4.127 -0.064
RESID 98 (S): C 177.476 177.476 176.101 1.375
RESID 98 (S): CA 62.594 62.594 61.908 0.686
RESID 98 (S): CB 62.761 62.761 63.044 -0.283
RESID 98 (S): H 7.606 7.606 7.822 -0.216
RESID 100 (Q): N 116.092 116.092 119.551 -3.459
RESID 100 (Q): HA 3.894 3.894 4.065 -0.171
RESID 100 (Q): C 177.312 177.312 177.958 -0.646
RESID 100 (Q): CA 59.961 59.961 57.993 1.968
RESID 100 (Q): CB 30.287 30.287 28.536 1.751
RESID 100 (Q): H 8.114 8.114 7.377 0.737
RESID 101 (A): N 119.600 119.600 122.288 -2.688
RESID 101 (A): HA 3.717 3.717 4.016 -0.299
RESID 101 (A): C 179.839 179.839 179.106 0.733
RESID 101 (A): CA 56.245 56.245 54.950 1.296
RESID 101 (A): CB 19.015 19.015 18.494 0.521
RESID 101 (A): H 8.219 8.219 7.967 0.252
RESID 102 (L): N 118.335 118.335 120.604 -2.269
RESID 102 (L): HA 3.992 3.992 4.133 -0.141
RESID 102 (L): C 177.775 177.775 178.090 -0.315
RESID 102 (L): CA 58.090 58.090 57.807 0.283
RESID 102 (L): CB 41.880 41.880 42.192 -0.312
RESID 102 (L): H 8.467 8.467 7.716 0.751
RESID 103 (L): N 116.545 116.545 114.547 1.998
RESID 103 (L): HA 4.022 4.022 4.247 -0.225
RESID 103 (L): C 180.134 180.134 177.767 2.367
RESID 103 (L): CA 58.211 58.211 56.928 1.283
RESID 103 (L): CB 42.174 42.174 41.181 0.993
RESID 103 (L): H 8.661 8.661 7.375 1.286
RESID 104 (L): N 117.610 117.610 119.382 -1.772
RESID 104 (L): HA 3.895 3.895 4.551 -0.656
RESID 104 (L): C 177.169 177.169 176.768 0.401
RESID 104 (L): CA 57.934 57.934 55.002 2.932
RESID 104 (L): CB 42.610 42.610 42.868 -0.258
RESID 104 (L): H 9.043 9.043 7.141 1.902
RESID 105 (T): N 105.604 105.604 107.524 -1.920
RESID 105 (T): HA 4.932 4.932 4.547 0.385
RESID 105 (T): C 176.239 176.239 174.679 1.560
RESID 105 (T): CA 61.398 61.398 61.791 -0.393
RESID 105 (T): CB 69.252 69.252 70.520 -1.268
RESID 105 (T): H 7.253 7.253 7.382 -0.129
RESID 106 (A): N 124.411 124.411 122.664 1.747
RESID 106 (A): HA 4.268 4.268 4.566 -0.298
RESID 106 (A): C 177.922 177.922 177.035 0.887
RESID 106 (A): CA 54.531 54.531 53.332 1.199
RESID 106 (A): CB 18.565 18.565 19.658 -1.093
RESID 106 (A): H 8.555 8.555 7.994 0.561
RESID 107 (M): N 114.098 114.098 116.358 -2.260
RESID 107 (M): HA 4.277 4.277 4.416 -0.139
RESID 107 (M): C 177.201 177.201 175.650 1.551
RESID 107 (M): CA 58.804 58.804 56.184 2.620
RESID 107 (M): CB 34.074 34.074 33.653 0.421
RESID 107 (M): H 7.167 7.167 7.745 -0.578
RESID 108 (E): N 112.646 112.646 118.948 -6.302
RESID 108 (E): HA 3.882 3.882 4.096 -0.214
RESID 108 (E): C 177.508 177.508 176.305 1.203
RESID 108 (E): CA 56.268 56.268 55.668 0.600
RESID 108 (E): CB 30.219 30.219 29.912 0.307
RESID 108 (E): H 8.292 8.292 7.919 0.373
RESID 109 (G): N 104.766 104.766 108.716 -3.950
RESID 109 (G): CA 46.196 46.196 46.005 0.191
RESID 109 (G): H 6.709 6.709 8.311 -1.602
RESID 110 (F): N 119.474 119.474 120.021 -0.547
RESID 110 (F): HA 4.531 4.531 4.381 0.150
RESID 110 (F): C 176.324 176.324 176.542 -0.218
RESID 110 (F): CA 59.275 59.275 56.754 2.521
RESID 110 (F): CB 38.296 38.296 38.575 -0.279
RESID 110 (F): H 8.304 8.304 7.805 0.499
RESID 111 (S): N 118.645 118.645 117.797 0.848
RESID 111 (S): HA 4.524 4.524 4.682 -0.158
RESID 111 (S): CA 55.986 55.986 57.128 -1.142
RESID 111 (S): CB 62.544 62.544 63.383 -0.839
RESID 111 (S): H 9.382 9.382 8.307 1.075
RESID 112 (P): HA 3.998 3.998 4.408 -0.410
RESID 112 (P): CA 66.492 66.492 64.974 1.518
RESID 112 (P): CB 31.558 31.558 31.928 -0.370
RESID 113 (E): N 115.662 115.662 118.599 -2.937
RESID 113 (E): HA 4.083 4.083 4.125 -0.042
RESID 113 (E): C 179.203 179.203 178.327 0.876
RESID 113 (E): CA 59.923 59.923 59.692 0.231
RESID 113 (E): CB 28.823 28.823 29.429 -0.606
RESID 113 (E): H 8.779 8.779 8.591 0.188
RESID 114 (D): N 123.512 123.512 117.538 5.974
RESID 114 (D): HA 4.423 4.423 4.601 -0.178
RESID 114 (D): CA 56.877 56.877 56.058 0.819
RESID 114 (D): CB 40.109 40.109 40.175 -0.066
RESID 114 (D): H 7.846 7.846 7.928 -0.082
RESID 115 (A): N 121.791 121.791 121.510 0.281
RESID 115 (A): HA 3.646 3.646 4.285 -0.639
RESID 115 (A): C 178.162 178.162 178.783 -0.621
RESID 115 (A): CA 55.078 55.078 54.604 0.474
RESID 115 (A): CB 17.851 17.851 18.290 -0.439
RESID 115 (A): H 8.922 8.922 7.881 1.041
RESID 116 (A): N 120.275 120.275 120.154 0.121
RESID 116 (A): HA 3.610 3.610 4.129 -0.519
RESID 116 (A): C 179.685 179.685 178.812 0.873
RESID 116 (A): CA 55.636 55.636 54.435 1.201
RESID 116 (A): CB 18.007 18.007 18.889 -0.881
RESID 116 (A): H 8.399 8.399 7.589 0.810
RESID 117 (Y): N 118.295 118.295 119.597 -1.302
RESID 117 (Y): HA 4.186 4.186 4.335 -0.149
RESID 117 (Y): C 177.179 177.179 177.028 0.151
RESID 117 (Y): CA 59.929 59.929 60.743 -0.814
RESID 117 (Y): CB 37.733 37.733 38.847 -1.114
RESID 117 (Y): H 7.168 7.168 7.705 -0.537
RESID 118 (L): N 117.458 117.458 118.939 -1.481
RESID 118 (L): HA 3.589 3.589 4.197 -0.608
RESID 118 (L): C 178.388 178.388 176.008 2.380
RESID 118 (L): CA 57.680 57.680 55.113 2.567
RESID 118 (L): CB 42.281 42.281 42.877 -0.596
RESID 118 (L): H 7.595 7.595 7.686 -0.091
RESID 119 (I): N 111.908 111.908 111.485 0.423
RESID 119 (I): HA 4.159 4.159 4.406 -0.247
RESID 119 (I): C 174.157 174.157 175.324 -1.167
RESID 119 (I): CA 61.204 61.204 60.739 0.465
RESID 119 (I): CB 38.122 38.122 39.421 -1.299
RESID 119 (I): H 7.964 7.964 7.269 0.695
RESID 120 (E): N 118.108 118.108 118.684 -0.576
RESID 120 (E): HA 3.791 3.791 3.999 -0.208
RESID 120 (E): C 175.575 175.575 175.065 0.510
RESID 120 (E): CA 57.315 57.315 57.329 -0.014
RESID 120 (E): CB 26.716 26.716 27.505 -0.789
RESID 120 (E): H 7.710 7.710 8.123 -0.413
RESID 121 (V): N 110.769 110.769 112.105 -1.336
RESID 121 (V): HA 4.674 4.674 4.506 0.168
RESID 121 (V): C 174.543 174.543 174.520 0.023
RESID 121 (V): CA 58.523 58.523 59.617 -1.094
RESID 121 (V): CB 34.907 34.907 35.300 -0.393
RESID 121 (V): H 7.638 7.638 8.002 -0.364
RESID 122 (D): N 118.514 118.514 118.966 -0.452
RESID 122 (D): HA 4.715 4.715 4.964 -0.249
RESID 122 (D): C 178.242 178.242 177.273 0.969
RESID 122 (D): CA 54.115 54.115 53.608 0.507
RESID 122 (D): CB 42.831 42.831 42.743 0.088
RESID 122 (D): H 8.439 8.439 8.922 -0.483
RESID 123 (T): N 118.509 118.509 116.518 1.991
RESID 123 (T): HA 3.587 3.587 4.206 -0.619
RESID 123 (T): C 176.517 176.517 176.595 -0.078
RESID 123 (T): CA 67.116 67.116 66.438 0.678
RESID 123 (T): CB 68.163 68.163 68.996 -0.832
RESID 123 (T): H 8.475 8.475 8.432 0.043
RESID 124 (S): N 115.600 115.600 115.499 0.101
RESID 124 (S): HA 4.191 4.191 4.276 -0.085
RESID 124 (S): C 176.250 176.250 176.396 -0.146
RESID 124 (S): CA 61.223 61.223 60.710 0.513
RESID 124 (S): CB 62.415 62.415 62.780 -0.365
RESID 124 (S): H 8.469 8.469 8.458 0.011
RESID 125 (E): N 122.460 122.460 122.647 -0.187
RESID 125 (E): HA 4.258 4.258 4.159 0.099
RESID 125 (E): C 178.344 178.344 178.455 -0.111
RESID 125 (E): CA 58.119 58.119 59.068 -0.949
RESID 125 (E): CB 29.569 29.569 29.731 -0.162
RESID 125 (E): H 7.658 7.658 7.702 -0.044
RESID 126 (V): N 119.223 119.223 119.685 -0.462
RESID 126 (V): HA 3.328 3.328 3.636 -0.308
RESID 126 (V): C 177.025 177.025 177.865 -0.840
RESID 126 (V): CA 67.909 67.909 67.003 0.906
RESID 126 (V): CB 31.310 31.310 31.248 0.062
RESID 126 (V): H 7.615 7.615 7.505 0.110
RESID 127 (E): N 116.926 116.926 119.324 -2.398
RESID 127 (E): HA 4.002 4.002 4.045 -0.043
RESID 127 (E): C 179.487 179.487 179.175 0.312
RESID 127 (E): CA 59.853 59.853 59.886 -0.034
RESID 127 (E): CB 29.248 29.248 28.956 0.291
RESID 127 (E): H 7.890 7.890 7.761 0.129
RESID 128 (T): N 116.864 116.864 117.673 -0.809
RESID 128 (T): HA 3.939 3.939 4.120 -0.181
RESID 128 (T): C 176.124 176.124 176.656 -0.532
RESID 128 (T): CA 66.483 66.483 66.742 -0.259
RESID 128 (T): CB 68.625 68.625 68.529 0.096
RESID 128 (T): H 7.698 7.698 7.600 0.098
RESID 129 (L): N 122.842 122.842 121.878 0.964
RESID 129 (L): HA 4.022 4.022 4.143 -0.121
RESID 129 (L): CA 57.996 57.996 58.295 -0.299
RESID 129 (L): CB 42.173 42.173 41.631 0.542
RESID 129 (L): H 8.439 8.439 8.086 0.353
RESID 130 (V): N 119.665 119.665 114.475 5.190
RESID 130 (V): HA 3.473 3.473 3.945 -0.472
RESID 130 (V): C 177.491 177.491 177.619 -0.128
RESID 130 (V): CA 67.591 67.591 65.463 2.128
RESID 130 (V): CB 31.490 31.490 31.009 0.481
RESID 130 (V): H 8.448 8.448 8.029 0.419
RESID 131 (T): N 116.355 116.355 118.347 -1.992
RESID 131 (T): HA 3.839 3.839 4.020 -0.181
RESID 131 (T): CA 67.282 67.282 67.640 -0.358
RESID 131 (T): CB 68.490 68.490 68.489 0.001
RESID 131 (T): H 8.180 8.180 7.681 0.499
RESID 132 (E): N 121.882 121.882 120.595 1.287
RESID 132 (E): HA 4.086 4.086 4.073 0.013
RESID 132 (E): C 177.003 177.003 178.228 -1.225
RESID 132 (E): CA 59.452 59.452 58.761 0.691
RESID 132 (E): CB 29.247 29.247 29.394 -0.147
RESID 132 (E): H 8.317 8.317 8.143 0.174
RESID 133 (A): N 123.361 123.361 122.774 0.587
RESID 133 (A): HA 4.179 4.179 4.200 -0.021
RESID 133 (A): C 180.131 180.131 179.690 0.441
RESID 133 (A): CA 55.354 55.354 55.065 0.289
RESID 133 (A): CB 19.886 19.886 18.526 1.360
RESID 133 (A): H 8.125 8.125 7.525 0.600
RESID 134 (L): N 116.750 116.750 116.442 0.308
RESID 134 (L): HA 3.998 3.998 4.173 -0.175
RESID 134 (L): C 179.663 179.663 178.622 1.041
RESID 134 (L): CA 57.583 57.583 57.683 -0.100
RESID 134 (L): CB 41.334 41.334 40.820 0.514
RESID 134 (L): H 8.497 8.497 8.072 0.425
RESID 135 (A): N 122.299 122.299 122.894 -0.595
RESID 135 (A): HA 4.207 4.207 4.105 0.102
RESID 135 (A): C 180.454 180.454 179.785 0.669
RESID 135 (A): CA 54.831 54.831 55.153 -0.322
RESID 135 (A): CB 17.922 17.922 18.161 -0.239
RESID 135 (A): H 8.027 8.027 7.672 0.355
RESID 136 (E): N 119.193 119.193 117.618 1.575
RESID 136 (E): HA 4.184 4.184 4.169 0.015
RESID 136 (E): C 179.003 179.003 178.688 0.315
RESID 136 (E): CA 58.546 58.546 58.405 0.141
RESID 136 (E): CB 29.330 29.330 29.313 0.017
RESID 136 (E): H 7.943 7.943 7.728 0.215
RESID 137 (I): N 119.392 119.392 120.259 -0.867
RESID 137 (I): HA 3.712 3.712 3.861 -0.149
RESID 137 (I): C 177.681 177.681 178.008 -0.327
RESID 137 (I): CA 64.879 64.879 63.138 1.741
RESID 137 (I): CB 37.929 37.929 37.749 0.180
RESID 137 (I): H 7.908 7.908 7.437 0.471
RESID 139 (K): N 119.181 119.181 117.320 1.861
RESID 139 (K): HA 4.028 4.028 4.170 -0.142
RESID 139 (K): C 178.523 178.523 177.316 1.207
RESID 139 (K): CA 58.839 58.839 58.135 0.704
RESID 139 (K): CB 32.704 32.704 32.828 -0.124
RESID 139 (K): H 7.849 7.849 7.666 0.183
RESID 140 (Q): N 118.425 118.425 113.078 5.347
RESID 140 (Q): HA 4.223 4.223 4.461 -0.238
RESID 140 (Q): C 176.396 176.396 176.055 0.341
RESID 140 (Q): CA 57.173 57.173 56.263 0.910
RESID 140 (Q): CB 29.214 29.214 30.927 -1.713
RESID 140 (Q): H 8.051 8.051 7.836 0.215
RESID 141 (T): N 114.618 114.618 112.059 2.559
RESID 141 (T): HA 4.102 4.102 3.846 0.256
RESID 141 (T): C 175.531 175.531 174.214 1.317
RESID 141 (T): CA 64.179 64.179 65.157 -0.979
RESID 141 (T): CB 69.315 69.315 68.304 1.011
RESID 141 (T): H 8.129 8.129 8.434 -0.305
RESID 142 (R): N 121.998 121.998 118.242 3.756
RESID 142 (R): HA 4.210 4.210 4.411 -0.201
RESID 142 (R): C 176.918 176.918 175.051 1.867
RESID 142 (R): CA 57.224 57.224 55.690 1.534
RESID 142 (R): CB 30.317 30.317 30.456 -0.140
RESID 142 (R): H 8.087 8.087 7.488 0.599
RESID 143 (A): N 122.684 122.684 121.269 1.415
RESID 143 (A): HA 4.207 4.207 4.052 0.155
RESID 143 (A): C 178.376 178.376 177.704 0.672
RESID 143 (A): CA 53.303 53.303 53.132 0.172
RESID 143 (A): CB 18.612 18.612 16.714 1.898
RESID 143 (A): H 7.923 7.923 8.135 -0.212
RESID 144 (L): N 119.264 119.264 114.426 4.838
RESID 144 (L): HA 4.234 4.234 4.161 0.073
RESID 144 (L): C 177.683 177.683 177.359 0.324
RESID 144 (L): CA 55.597 55.597 56.930 -1.333
RESID 144 (L): CB 42.169 42.169 42.036 0.133
RESID 144 (L): H 7.876 7.876 8.304 -0.428
RESID 145 (E): N 119.841 119.841 116.935 2.906
RESID 145 (E): HA 4.213 4.213 4.487 -0.274
RESID 145 (E): C 176.378 176.378 174.494 1.884
RESID 145 (E): CA 56.713 56.713 55.415 1.298
RESID 145 (E): CB 30.119 30.119 32.327 -2.208
RESID 145 (E): H 8.010 8.010 7.732 0.278
RESID 146 (L): N 121.776 121.776 121.155 0.621
RESID 146 (L): HA 4.297 4.297 4.802 -0.505
RESID 146 (L): C 176.918 176.918 174.857 2.061
RESID 146 (L): CA 55.151 55.151 54.507 0.644
RESID 146 (L): CB 42.301 42.301 44.486 -2.185
RESID 146 (L): H 7.962 7.962 7.960 0.002
RESID 147 (V): N 121.369 121.369 124.988 -3.619
RESID 147 (V): HA 4.353 4.353 4.479 -0.126
RESID 147 (V): C 174.160 174.160 174.325 -0.165
RESID 147 (V): CA 59.838 59.838 60.276 -0.438
RESID 147 (V): CB 32.598 32.598 33.532 -0.934
RESID 147 (V): H 7.815 7.815 8.321 -0.506
RESID 148 (P): HA 4.376 4.376 4.537 -0.161
RESID 148 (P): CA 63.103 63.103 63.344 -0.241
RESID 148 (P): CB 32.014 32.014 31.822 0.192
RESID 149 (R): N 121.846 121.846 119.745 2.101
RESID 149 (R): HA 4.378 4.378 4.418 -0.040
RESID 149 (R): C 176.995 176.995 177.665 -0.670
RESID 149 (R): CA 56.347 56.347 56.541 -0.194
RESID 149 (R): CB 30.784 30.784 30.660 0.124
RESID 149 (R): H 8.445 8.445 7.727 0.718
RESID 150 (G): N 109.882 109.882 108.130 1.752
RESID 150 (G): C 174.014 174.014 174.234 -0.220
RESID 150 (G): CA 45.088 45.088 45.185 -0.097
RESID 150 (G): H 8.439 8.439 8.567 -0.128
RESID 151 (S): N 115.455 115.455 115.596 -0.141
RESID 151 (S): HA 4.454 4.454 4.978 -0.524
RESID 151 (S): C 174.617 174.617 173.169 1.448
RESID 151 (S): CA 58.269 58.269 58.049 0.220
RESID 151 (S): CB 63.863 63.863 64.531 -0.668
RESID 151 (S): H 8.149 8.149 8.011 0.139
RESID 152 (H): N 121.149 121.149 118.151 2.998
RESID 152 (H): HA 4.065 4.065 5.171 -1.106
RESID 152 (H): C 175.965 175.965 173.804 2.161
RESID 152 (H): CA 62.285 62.285 56.099 6.186
RESID 152 (H): CB 32.655 32.655 30.854 1.801
RESID 152 (H): H 8.099 8.099 8.223 -0.124
RESID 153 (H): N 123.763 123.763 118.995 4.768
RESID 153 (H): HA 4.524 4.524 4.908 -0.384
RESID 153 (H): C 176.028 176.028 174.281 1.747
RESID 153 (H): CA 56.388 56.388 56.423 -0.035
RESID 153 (H): CB 30.514 30.514 32.188 -1.674
RESID 153 (H): H 8.348 8.348 8.669 -0.321
N HA C CA CB H
RESID 4 (L): 4.350 0.560 ----- -3.847 ----- 0.290
RESID 5 (P): -0.224 0.043 1.855 -0.520 0.542 -0.259
RESID 6 (G): 4.896 -0.451 0.147 0.930 -1.627 0.514
RESID 7 (N): 1.043 -0.437 -0.903 -0.421 -1.408 0.525
RESID 8 (K): 0.661 -0.244 0.650 -4.191 2.452 -0.159
RESID 9 (D): ----- 0.228 1.280 -0.425 0.934 -----
RESID 10 (K): 7.603 0.833 0.284 2.715 -1.764 0.868
RESID 11 (K): -1.533 0.008 0.868 -4.123 2.062 1.015
RESID 12 (A): ----- -0.042 -0.595 -1.010 1.049 -----
RESID 13 (S): 1.827 0.080 -1.190 -0.022 1.608 0.645
RESID 14 (L): 3.965 0.268 1.609 1.511 0.377 0.650
RESID 15 (K): 4.497 0.149 -2.431 -0.971 0.153 0.413
RESID 16 (K): 1.965 -0.355 -0.831 -3.297 0.357 0.307
RESID 17 (S): 12.772 -0.345 -2.512 -1.261 0.061 1.043
RESID 18 (P): -7.781 0.332 0.059 -1.470 ----- 1.302
RESID 19 (A): -0.460 0.151 0.738 -0.662 0.475 0.696
RESID 20 (K): 5.555 -0.375 1.144 0.437 -0.614 0.466
RESID 21 (V): 4.429 -0.413 0.444 -1.218 -0.159 0.617
RESID 22 (Q): 6.776 -0.365 -1.005 -0.779 -0.189 0.911
RESID 23 (S): -1.674 0.142 1.996 -0.782 ----- 0.196
RESID 24 (K): 5.012 -0.272 0.287 2.756 -1.071 0.844
RESID 25 (D): -8.569 0.082 -1.773 -2.089 0.020 -0.853
RESID 26 (R): 0.727 0.099 -1.882 -2.114 -0.109 0.284
RESID 27 (D): 1.026 0.386 -1.266 -1.701 0.347 0.552
RESID 28 (M): 4.030 0.141 1.059 -0.401 ----- 0.168
RESID 29 (G): -2.461 -0.151 -1.444 -0.168 -1.678 0.650
RESID 30 (A): 1.783 -0.195 0.579 1.142 0.006 0.613
RESID 31 (A): -0.941 0.061 1.250 0.881 -0.642 -0.052
RESID 32 (L): 2.236 -0.176 -0.428 -0.762 0.117 0.493
RESID 33 (R): -4.087 -0.337 2.031 2.577 0.240 0.739
RESID 34 (S): -0.766 -0.186 0.147 0.461 0.432 -0.134
RESID 35 (A): 0.003 -0.104 0.277 -2.067 -1.063 -0.102
RESID 36 (Y): -7.989 -0.503 -1.913 -2.569 0.469 -0.362
RESID 37 (Q): 1.049 0.100 0.505 0.548 -0.200 -0.722
RESID 38 (K): -0.132 -0.273 1.701 1.175 -0.722 0.813
RESID 39 (T): 3.571 -0.598 -0.458 4.732 -1.056 -0.146
RESID 40 (I): -8.639 -0.057 0.007 -2.996 -0.766 -0.606
RESID 41 (E): 0.891 -0.411 1.445 -0.310 -0.110 -1.081
RESID 42 (E): 0.881 -0.597 2.812 0.235 1.552 -0.811
RESID 43 (Q): ----- -0.284 0.022 -1.530 0.239 -----
RESID 44 (V): 8.901 -0.115 -3.118 -2.396 0.470 0.218
RESID 45 (P): -0.583 -0.200 0.746 0.862 0.667 0.222
RESID 46 (D): 3.684 -0.927 4.452 8.236 -1.459 1.271
RESID 47 (E): ----- -0.476 4.243 3.121 -2.918 -----
RESID 48 (M): -0.503 -0.612 1.071 3.923 -1.474 -1.031
RESID 49 (L): -0.043 -0.258 1.550 1.297 -1.277 -0.779
RESID 50 (D): 3.441 -0.206 2.829 2.164 0.161 0.694
RESID 51 (L): 1.208 -0.521 4.003 4.926 -1.865 -0.573
RESID 52 (L): ----- -0.307 4.950 2.596 -1.731 -----
RESID 53 (N): 4.257 -0.125 1.765 1.977 -1.034 -0.052
RESID 54 (K): -0.965 -0.033 0.125 -1.051 0.415 -0.508
RESID 55 (L): 1.459 0.137 -1.631 -2.912 ----- -0.084
RESID 56 (A): 0.317 -0.024 -2.962 -2.567 0.649 -0.138
RESID 57 (L): 2.103 -0.184 -4.265 0.086 1.260 0.025
RESID 58 (E): 0.950 -0.107 -2.857 -3.668 0.827 0.385
RESID 59 (L): 5.225 0.181 -2.277 -0.975 1.012 0.863
RESID 60 (V): 1.123 0.437 -3.730 -5.776 0.213 0.285
RESID 61 (P): 1.119 0.311 0.555 -2.315 1.082 0.377
RESID 62 (R): 5.201 0.051 3.776 -0.577 ----- 0.252
RESID 63 (I): 3.381 -0.174 1.367 1.008 -0.024 0.190
RESID 64 (W): 0.110 -0.203 0.627 -0.546 -0.523 1.399
RESID 65 (A): 0.914 -0.260 1.105 0.175 0.068 0.170
RESID 66 (S): -0.900 -0.055 -0.378 1.270 0.358 -0.064
RESID 67 (A): 0.129 0.029 -0.523 -1.390 -0.332 0.289
RESID 68 (N): 0.683 0.003 -0.905 -0.713 0.655 -0.006
RESID 69 (A): 3.557 -0.199 0.635 0.626 0.224 0.028
RESID 70 (D): 0.866 -0.059 0.035 0.701 -0.744 0.512
RESID 71 (G): 0.156 ----- -1.501 -0.255 ----- 0.181
RESID 72 (E): 1.229 0.026 0.963 -0.008 0.733 -0.183
RESID 73 (A): 6.305 -0.316 2.784 1.086 -2.132 0.861
RESID 74 (Q): 1.759 -0.290 1.128 1.436 -2.011 -0.238
RESID 75 (T): -0.273 0.033 -0.786 -1.177 0.416 -0.270
RESID 76 (S): -2.384 -0.295 1.119 0.130 -0.618 -0.084
RESID 77 (Q): 5.227 -0.219 2.396 0.877 -1.401 0.201
RESID 78 (S): 4.212 -0.699 1.169 1.620 -2.319 0.146
RESID 79 (D): 5.967 -0.182 0.956 0.448 -0.325 -0.283
RESID 80 (A): 0.738 -0.257 1.272 1.208 -1.798 0.584
RESID 81 (E): 2.456 -0.026 1.165 -0.275 0.211 -0.171
RESID 82 (G): 1.839 ----- 0.849 0.298 ----- 0.541
RESID 83 (T): 0.102 -0.466 1.460 1.590 -0.395 0.464
RESID 84 (E): 5.588 -0.589 0.533 1.805 -0.780 0.749
RESID 85 (A): -1.624 -0.277 0.817 0.671 0.047 -0.347
RESID 86 (V): 0.319 -0.166 1.414 0.802 0.240 -0.411
RESID 87 (A): 4.375 -0.369 1.845 1.883 -0.771 0.571
RESID 88 (R): -2.004 -0.286 0.503 1.040 -1.259 0.755
RESID 89 (A): -1.403 -0.061 1.660 0.167 -0.210 -0.506
RESID 90 (R): 2.378 -0.390 2.416 2.093 -2.326 -0.163
RESID 91 (L): 0.105 -0.488 3.028 3.308 -1.320 0.389
RESID 92 (A): -2.434 -0.114 0.080 0.014 0.763 -0.373
RESID 93 (R): -1.142 -0.167 ----- 0.705 -0.403 -0.618
RESID 94 (M): -4.399 0.085 0.189 -0.664 0.477 -0.221
RESID 95 (T): -6.818 0.120 0.112 -0.198 -1.442 0.127
RESID 96 (P): ----- 0.166 ----- 1.189 0.365 -----
RESID 97 (L): 3.028 -0.433 0.936 1.992 -0.976 0.804
RESID 98 (S): -1.591 -0.064 1.375 0.686 -0.283 -0.216
RESID 100 (Q): -3.459 -0.171 -0.646 1.968 1.751 0.737
RESID 101 (A): -2.688 -0.299 0.733 1.296 0.521 0.252
RESID 102 (L): -2.269 -0.141 -0.315 0.283 -0.312 0.751
RESID 103 (L): 1.998 -0.225 2.367 1.283 0.993 1.286
RESID 104 (L): -1.772 -0.656 0.401 2.932 -0.258 1.902
RESID 105 (T): -1.920 0.385 1.560 -0.393 -1.268 -0.129
RESID 106 (A): 1.747 -0.298 0.887 1.199 -1.093 0.561
RESID 107 (M): -2.260 -0.139 1.551 2.620 0.421 -0.578
RESID 108 (E): -6.302 -0.214 1.203 0.600 0.307 0.373
RESID 109 (G): -3.950 ----- ----- 0.191 ----- -1.602
RESID 110 (F): -0.547 0.150 -0.218 2.521 -0.279 0.499
RESID 111 (S): 0.848 -0.158 ----- -1.142 -0.839 1.075
RESID 112 (P): ----- -0.410 ----- 1.518 -0.370 -----
RESID 113 (E): -2.937 -0.042 0.876 0.231 -0.606 0.188
RESID 114 (D): 5.974 -0.178 ----- 0.819 -0.066 -0.082
RESID 115 (A): 0.281 -0.639 -0.621 0.474 -0.439 1.041
RESID 116 (A): 0.121 -0.519 0.873 1.201 -0.881 0.810
RESID 117 (Y): -1.302 -0.149 0.151 -0.814 -1.114 -0.537
RESID 118 (L): -1.481 -0.608 2.380 2.567 -0.596 -0.091
RESID 119 (I): 0.423 -0.247 -1.167 0.465 -1.299 0.695
RESID 120 (E): -0.576 -0.208 0.510 -0.014 -0.789 -0.413
RESID 121 (V): -1.336 0.168 0.023 -1.094 -0.393 -0.364
RESID 122 (D): -0.452 -0.249 0.969 0.507 0.088 -0.483
RESID 123 (T): 1.991 -0.619 -0.078 0.678 -0.832 0.043
RESID 124 (S): 0.101 -0.085 -0.146 0.513 -0.365 0.011
RESID 125 (E): -0.187 0.099 -0.111 -0.949 -0.162 -0.044
RESID 126 (V): -0.462 -0.308 -0.840 0.906 0.062 0.110
RESID 127 (E): -2.398 -0.043 0.312 -0.034 0.291 0.129
RESID 128 (T): -0.809 -0.181 -0.532 -0.259 0.096 0.098
RESID 129 (L): 0.964 -0.121 ----- -0.299 0.542 0.353
RESID 130 (V): 5.190 -0.472 -0.128 2.128 0.481 0.419
RESID 131 (T): -1.992 -0.181 ----- -0.358 0.001 0.499
RESID 132 (E): 1.287 0.013 -1.225 0.691 -0.147 0.174
RESID 133 (A): 0.587 -0.021 0.441 0.289 1.360 0.600
RESID 134 (L): 0.308 -0.175 1.041 -0.100 0.514 0.425
RESID 135 (A): -0.595 0.102 0.669 -0.322 -0.239 0.355
RESID 136 (E): 1.575 0.015 0.315 0.141 0.017 0.215
RESID 137 (I): -0.867 -0.149 -0.327 1.741 0.180 0.471
RESID 139 (K): 1.861 -0.142 1.207 0.704 -0.124 0.183
RESID 140 (Q): 5.347 -0.238 0.341 0.910 -1.713 0.215
RESID 141 (T): 2.559 0.256 1.317 -0.979 1.011 -0.305
RESID 142 (R): 3.756 -0.201 1.867 1.534 -0.140 0.599
RESID 143 (A): 1.415 0.155 0.672 0.172 1.898 -0.212
RESID 144 (L): 4.838 0.073 0.324 -1.333 0.133 -0.428
RESID 145 (E): 2.906 -0.274 1.884 1.298 -2.208 0.278
RESID 146 (L): 0.621 -0.505 2.061 0.644 -2.185 0.002
RESID 147 (V): -3.619 -0.126 -0.165 -0.438 -0.934 -0.506
RESID 148 (P): ----- -0.161 ----- -0.241 0.192 -----
RESID 149 (R): 2.101 -0.040 -0.670 -0.194 0.124 0.718
RESID 150 (G): 1.752 ----- -0.220 -0.097 ----- -0.128
RESID 151 (S): -0.141 -0.524 1.448 0.220 -0.668 0.139
RESID 152 (H): 2.998 -1.106 2.161 6.186 1.801 -0.124
RESID 153 (H): 4.768 -0.384 1.747 -0.035 -1.674 -0.321
DATA CS_STAT_INFO N RMS: 3.496 ppm Count: 190 Average Difference: -0.514 +/- 3.468 ppm
DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 218 Average Difference: 0.161 +/- 0.317 ppm
DATA CS_STAT_INFO C RMS: 1.521 ppm Count: 181 Average Difference: -0.480 +/- 1.447 ppm
DATA CS_STAT_INFO CA RMS: 1.867 ppm Count: 208 Average Difference: -0.483 +/- 1.807 ppm
DATA CS_STAT_INFO CB RMS: 1.002 ppm Count: 189 Average Difference: 0.169 +/- 0.990 ppm
DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 190 Average Difference: -0.193 +/- 0.547 ppm
############################################################################
For conformer 2:
Atom Original Corrected SPARTA Difference
RESID 3 (D): N 122.013 122.013 122.361 -0.348
RESID 3 (D): HA 4.586 4.586 4.433 0.153
RESID 3 (D): C 175.426 175.426 177.636 -2.210
RESID 3 (D): CA 53.846 53.846 55.924 -2.078
RESID 3 (D): CB 41.124 41.124 40.517 0.607
RESID 3 (D): H 8.360 8.360 8.731 -0.371
RESID 4 (L): N 123.673 123.673 116.963 6.710
RESID 4 (L): HA 4.593 4.593 4.005 0.588
RESID 4 (L): CA 52.936 52.936 56.403 -3.466
RESID 4 (L): H 8.107 8.107 8.315 -0.208
RESID 5 (P): N 118.346 118.346 118.361 -0.015
RESID 5 (P): HA 4.367 4.367 4.250 0.117
RESID 5 (P): C 178.736 178.736 176.740 1.996
RESID 5 (P): CA 63.531 63.531 64.475 -0.944
RESID 5 (P): CB 31.807 31.807 31.668 0.139
RESID 5 (P): H 7.472 7.472 7.478 -0.005
RESID 6 (G): N 108.470 108.470 103.859 4.611
RESID 6 (G): HA 4.164 4.164 4.527 -0.362
RESID 6 (G): C 174.204 174.204 174.025 0.179
RESID 6 (G): CA 45.368 45.368 44.734 0.634
RESID 6 (G): CB 29.312 29.312 30.418 -1.106
RESID 6 (G): H 8.412 8.412 7.727 0.685
RESID 7 (N): N 118.687 118.687 116.937 1.750
RESID 7 (N): HA 4.655 4.655 5.050 -0.395
RESID 7 (N): C 175.692 175.692 176.856 -1.164
RESID 7 (N): CA 53.475 53.475 53.726 -0.251
RESID 7 (N): CB 38.900 38.900 40.122 -1.222
RESID 7 (N): H 8.173 8.173 7.567 0.606
RESID 8 (K): N 121.405 121.405 120.846 0.559
RESID 8 (K): HA 3.962 3.962 4.230 -0.268
RESID 8 (K): C 176.401 176.401 175.618 0.783
RESID 8 (K): CA 56.785 56.785 61.025 -4.240
RESID 8 (K): CB 32.645 32.645 30.036 2.609
RESID 8 (K): H 8.279 8.279 8.349 -0.070
RESID 9 (D): HA 4.546 4.546 4.495 0.051
RESID 9 (D): C 176.380 176.380 175.377 1.003
RESID 9 (D): CA 54.393 54.393 55.259 -0.866
RESID 9 (D): CB 41.121 41.121 40.182 0.939
RESID 10 (K): N 121.832 121.832 114.863 6.969
RESID 10 (K): HA 4.234 4.234 4.917 -0.683
RESID 10 (K): C 176.819 176.819 176.921 -0.102
RESID 10 (K): CA 56.434 56.434 54.388 2.046
RESID 10 (K): CB 32.708 32.708 34.468 -1.760
RESID 10 (K): H 8.134 8.134 7.747 0.387
RESID 11 (K): N 121.835 121.835 123.526 -1.691
RESID 11 (K): HA 4.216 4.216 4.371 -0.155
RESID 11 (K): C 176.659 176.659 176.037 0.622
RESID 11 (K): CA 56.667 56.667 60.591 -3.924
RESID 11 (K): CB 32.704 32.704 30.808 1.896
RESID 11 (K): H 8.248 8.248 7.591 0.657
RESID 12 (A): HA 4.289 4.289 4.283 0.006
RESID 12 (A): C 177.932 177.932 178.558 -0.626
RESID 12 (A): CA 52.578 52.578 53.697 -1.119
RESID 12 (A): CB 19.255 19.255 18.127 1.128
RESID 13 (S): N 114.878 114.878 113.161 1.717
RESID 13 (S): HA 4.437 4.437 4.284 0.153
RESID 13 (S): C 174.743 174.743 176.080 -1.337
RESID 13 (S): CA 58.371 58.371 61.292 -2.921
RESID 13 (S): CB 63.783 63.783 62.943 0.840
RESID 13 (S): H 8.236 8.236 7.873 0.363
RESID 14 (L): N 121.148 121.148 118.220 2.928
RESID 14 (L): HA 3.782 3.782 3.536 0.246
RESID 14 (L): C 179.161 179.161 178.118 1.043
RESID 14 (L): CA 57.467 57.467 56.926 0.541
RESID 14 (L): CB 41.541 41.541 41.093 0.448
RESID 14 (L): H 8.040 8.040 7.639 0.401
RESID 15 (K): N 123.130 123.130 118.834 4.296
RESID 15 (K): HA 4.237 4.237 3.882 0.355
RESID 15 (K): C 176.334 176.334 178.633 -2.299
RESID 15 (K): CA 56.543 56.543 59.061 -2.518
RESID 15 (K): CB 32.769 32.769 32.179 0.590
RESID 15 (K): H 8.219 8.219 7.494 0.725
RESID 16 (K): N 122.779 122.779 119.829 2.950
RESID 16 (K): HA 3.719 3.719 4.014 -0.295
RESID 16 (K): C 176.341 176.341 177.120 -0.779
RESID 16 (K): CA 55.883 55.883 59.089 -3.206
RESID 16 (K): CB 33.040 33.040 32.619 0.421
RESID 16 (K): H 8.256 8.256 7.717 0.539
RESID 17 (S): N 119.025 119.025 106.489 12.536
RESID 17 (S): HA 4.325 4.325 4.673 -0.348
RESID 17 (S): C 172.585 172.585 175.149 -2.564
RESID 17 (S): CA 55.976 55.976 56.871 -0.895
RESID 17 (S): CB 63.318 63.318 63.684 -0.367
RESID 17 (S): H 8.331 8.331 7.240 1.091
RESID 18 (P): N 103.076 103.076 110.676 -7.600
RESID 18 (P): HA 4.400 4.400 4.206 0.194
RESID 18 (P): C 176.036 176.036 175.932 0.104
RESID 18 (P): CA 63.136 63.136 64.305 -1.169
RESID 18 (P): H 8.817 8.817 7.749 1.068
RESID 19 (A): N 124.279 124.279 122.015 2.264
RESID 19 (A): HA 4.236 4.236 4.106 0.130
RESID 19 (A): C 177.651 177.651 176.820 0.831
RESID 19 (A): CA 52.376 52.376 53.586 -1.210
RESID 19 (A): CB 19.176 19.176 18.960 0.216
RESID 19 (A): H 8.269 8.269 7.436 0.833
RESID 20 (K): N 120.932 120.932 115.623 5.309
RESID 20 (K): HA 4.298 4.298 4.633 -0.335
RESID 20 (K): C 176.473 176.473 175.618 0.855
RESID 20 (K): CA 56.169 56.169 56.160 0.009
RESID 20 (K): CB 32.979 32.979 33.679 -0.700
RESID 20 (K): H 8.248 8.248 7.671 0.577
RESID 21 (V): N 121.877 121.877 117.849 4.028
RESID 21 (V): HA 4.070 4.070 4.281 -0.211
RESID 21 (V): C 175.993 175.993 175.352 0.641
RESID 21 (V): CA 62.129 62.129 63.291 -1.162
RESID 21 (V): CB 32.790 32.790 33.118 -0.328
RESID 21 (V): H 8.125 8.125 7.347 0.778
RESID 22 (Q): N 124.587 124.587 116.781 7.806
RESID 22 (Q): HA 4.369 4.369 4.609 -0.240
RESID 22 (Q): C 175.871 175.871 176.342 -0.471
RESID 22 (Q): CA 55.548 55.548 55.363 0.185
RESID 22 (Q): CB 29.585 29.585 29.116 0.469
RESID 22 (Q): H 8.517 8.517 7.764 0.753
RESID 23 (S): N 117.746 117.746 117.415 0.331
RESID 23 (S): HA 4.396 4.396 4.252 0.144
RESID 23 (S): C 174.940 174.940 172.840 2.100
RESID 23 (S): CA 58.344 58.344 59.185 -0.841
RESID 23 (S): H 8.397 8.397 8.776 -0.379
RESID 24 (K): N 123.103 123.103 118.762 4.341
RESID 24 (K): HA 4.273 4.273 4.534 -0.261
RESID 24 (K): C 176.597 176.597 175.907 0.690
RESID 24 (K): CA 57.039 57.039 54.689 2.350
RESID 24 (K): CB 32.618 32.618 34.595 -1.977
RESID 24 (K): H 8.483 8.483 7.568 0.915
RESID 25 (D): N 119.685 119.685 125.560 -5.875
RESID 25 (D): HA 4.436 4.436 4.321 0.115
RESID 25 (D): C 176.404 176.404 177.346 -0.942
RESID 25 (D): CA 55.057 55.057 57.902 -2.845
RESID 25 (D): CB 40.908 40.908 40.634 0.274
RESID 25 (D): H 8.314 8.314 9.231 -0.917
RESID 26 (R): N 120.347 120.347 119.266 1.081
RESID 26 (R): HA 4.200 4.200 4.027 0.173
RESID 26 (R): C 176.240 176.240 178.009 -1.769
RESID 26 (R): CA 56.717 56.717 59.177 -2.460
RESID 26 (R): CB 30.282 30.282 28.884 1.398
RESID 26 (R): H 8.049 8.049 8.574 -0.525
RESID 27 (D): N 120.620 120.620 120.067 0.553
RESID 27 (D): HA 4.591 4.591 4.315 0.276
RESID 27 (D): C 177.118 177.118 178.253 -1.135
RESID 27 (D): CA 54.541 54.541 56.048 -1.508
RESID 27 (D): CB 41.077 41.077 40.357 0.720
RESID 27 (D): H 8.126 8.126 7.707 0.419
RESID 28 (M): N 122.891 122.891 120.174 2.717
RESID 28 (M): HA 4.392 4.392 4.207 0.185
RESID 28 (M): C 178.263 178.263 177.390 0.873
RESID 28 (M): CA 56.829 56.829 57.496 -0.667
RESID 28 (M): H 8.607 8.607 8.215 0.392
RESID 29 (G): N 107.365 107.365 109.576 -2.211
RESID 29 (G): HA 4.361 4.361 4.627 -0.266
RESID 29 (G): C 175.260 175.260 176.877 -1.617
RESID 29 (G): CA 48.237 48.237 48.042 0.195
RESID 29 (G): CB 39.538 39.538 40.513 -0.975
RESID 29 (G): H 8.641 8.641 8.100 0.541
RESID 30 (A): N 123.752 123.752 123.753 -0.001
RESID 30 (A): HA 3.971 3.971 4.060 -0.089
RESID 30 (A): C 180.548 180.548 179.940 0.608
RESID 30 (A): CA 54.957 54.957 54.831 0.126
RESID 30 (A): CB 18.068 18.068 18.683 -0.615
RESID 30 (A): H 7.972 7.972 7.248 0.724
RESID 31 (A): N 121.802 121.802 121.037 0.765
RESID 31 (A): HA 4.098 4.098 4.069 0.029
RESID 31 (A): C 181.104 181.104 180.327 0.777
RESID 31 (A): CA 55.114 55.114 54.418 0.696
RESID 31 (A): CB 18.059 18.059 18.081 -0.022
RESID 31 (A): H 7.939 7.939 7.986 -0.047
RESID 32 (L): N 119.688 119.688 122.038 -2.350
RESID 32 (L): HA 4.009 4.009 4.149 -0.141
RESID 32 (L): C 178.190 178.190 178.669 -0.479
RESID 32 (L): CA 57.940 57.940 59.854 -1.914
RESID 32 (L): CB 41.814 41.814 41.894 -0.080
RESID 32 (L): H 8.307 8.307 7.829 0.478
RESID 33 (R): N 116.246 116.246 119.337 -3.091
RESID 33 (R): HA 3.838 3.838 4.152 -0.314
RESID 33 (R): C 180.166 180.166 178.410 1.756
RESID 33 (R): CA 61.569 61.569 59.009 2.560
RESID 33 (R): CB 30.611 30.611 30.350 0.261
RESID 33 (R): H 8.423 8.423 7.739 0.684
RESID 34 (S): N 113.170 113.170 113.798 -0.628
RESID 34 (S): HA 4.252 4.252 4.423 -0.171
RESID 34 (S): C 176.666 176.666 176.581 0.085
RESID 34 (S): CA 61.557 61.557 61.186 0.371
RESID 34 (S): CB 62.846 62.846 62.315 0.531
RESID 34 (S): H 8.117 8.117 8.585 -0.468
RESID 35 (A): N 122.963 122.963 123.545 -0.582
RESID 35 (A): HA 3.933 3.933 4.094 -0.161
RESID 35 (A): C 178.921 178.921 178.869 0.052
RESID 35 (A): CA 54.458 54.458 56.932 -2.474
RESID 35 (A): CB 17.949 17.949 19.144 -1.195
RESID 35 (A): H 7.705 7.705 7.676 0.029
RESID 36 (Y): N 112.831 112.831 120.491 -7.660
RESID 36 (Y): HA 3.929 3.929 4.615 -0.686
RESID 36 (Y): C 175.716 175.716 177.510 -1.794
RESID 36 (Y): CA 57.752 57.752 60.883 -3.131
RESID 36 (Y): CB 38.555 38.555 38.852 -0.297
RESID 36 (Y): H 7.203 7.203 7.729 -0.526
RESID 37 (Q): N 121.418 121.418 120.773 0.645
RESID 37 (Q): HA 4.158 4.158 4.061 0.097
RESID 37 (Q): C 177.510 177.510 176.869 0.641
RESID 37 (Q): CA 58.648 58.648 58.233 0.415
RESID 37 (Q): CB 28.301 28.301 28.525 -0.224
RESID 37 (Q): H 7.208 7.208 8.238 -1.030
RESID 38 (K): N 117.107 117.107 117.276 -0.169
RESID 38 (K): HA 3.985 3.985 4.282 -0.297
RESID 38 (K): C 179.007 179.007 177.370 1.637
RESID 38 (K): CA 59.160 59.160 58.003 1.157
RESID 38 (K): CB 31.695 31.695 32.487 -0.792
RESID 38 (K): H 8.443 8.443 7.814 0.629
RESID 39 (T): N 113.151 113.151 109.390 3.761
RESID 39 (T): HA 3.800 3.800 4.417 -0.617
RESID 39 (T): C 175.621 175.621 176.080 -0.459
RESID 39 (T): CA 67.238 67.238 62.628 4.610
RESID 39 (T): CB 69.537 69.537 70.725 -1.188
RESID 39 (T): H 7.610 7.610 7.821 -0.211
RESID 40 (I): N 114.958 114.958 123.863 -8.905
RESID 40 (I): HA 3.749 3.749 3.813 -0.064
RESID 40 (I): C 176.415 176.415 176.401 0.014
RESID 40 (I): CA 61.895 61.895 64.894 -2.999
RESID 40 (I): CB 36.414 36.414 37.646 -1.232
RESID 40 (I): H 7.132 7.132 7.807 -0.675
RESID 41 (E): N 118.462 118.462 117.618 0.844
RESID 41 (E): HA 4.127 4.127 4.604 -0.477
RESID 41 (E): C 176.616 176.616 175.310 1.306
RESID 41 (E): CA 56.205 56.205 56.480 -0.275
RESID 41 (E): CB 30.398 30.398 30.074 0.324
RESID 41 (E): H 7.117 7.117 8.130 -1.013
RESID 42 (E): N 120.052 120.052 119.026 1.026
RESID 42 (E): HA 4.138 4.138 4.866 -0.728
RESID 42 (E): C 176.811 176.811 173.997 2.814
RESID 42 (E): CA 56.154 56.154 55.842 0.312
RESID 42 (E): CB 30.896 30.896 29.734 1.162
RESID 42 (E): H 7.057 7.057 7.976 -0.919
RESID 43 (Q): HA 4.114 4.114 4.384 -0.270
RESID 43 (Q): C 176.198 176.198 175.776 0.422
RESID 43 (Q): CA 55.861 55.861 56.938 -1.077
RESID 43 (Q): CB 28.830 28.830 28.653 0.177
RESID 44 (V): N 126.691 126.691 117.674 9.017
RESID 44 (V): HA 3.938 3.938 4.037 -0.099
RESID 44 (V): C 173.781 173.781 176.816 -3.035
RESID 44 (V): CA 61.374 61.374 63.851 -2.477
RESID 44 (V): CB 32.050 32.050 30.953 1.097
RESID 44 (V): H 8.584 8.584 8.239 0.345
RESID 45 (P): N 116.921 116.921 117.609 -0.688
RESID 45 (P): HA 4.329 4.329 4.495 -0.166
RESID 45 (P): C 177.782 177.782 177.631 0.151
RESID 45 (P): CA 63.158 63.158 62.799 0.359
RESID 45 (P): CB 33.342 33.342 32.648 0.694
RESID 45 (P): H 8.033 8.033 7.781 0.252
RESID 46 (D): N 125.229 125.229 123.042 2.187
RESID 46 (D): HA 4.220 4.220 4.728 -0.508
RESID 46 (D): C 177.904 177.904 174.071 3.833
RESID 46 (D): CA 58.082 58.082 50.635 7.447
RESID 46 (D): CB 40.505 40.505 40.888 -0.383
RESID 46 (D): H 8.856 8.856 7.562 1.294
RESID 47 (E): HA 4.140 4.140 4.419 -0.279
RESID 47 (E): C 179.690 179.690 175.788 3.902
RESID 47 (E): CA 59.409 59.409 56.608 2.801
RESID 47 (E): CB 28.722 28.722 30.402 -1.680
RESID 48 (M): N 115.509 115.509 120.857 -5.348
RESID 48 (M): HA 4.040 4.040 4.710 -0.670
RESID 48 (M): C 177.155 177.155 174.944 2.211
RESID 48 (M): CA 59.219 59.219 55.572 3.647
RESID 48 (M): CB 31.918 31.918 33.133 -1.215
RESID 48 (M): H 7.424 7.424 8.703 -1.279
RESID 49 (L): N 120.007 120.007 120.098 -0.091
RESID 49 (L): HA 3.883 3.883 4.465 -0.582
RESID 49 (L): C 179.486 179.486 176.392 3.094
RESID 49 (L): CA 57.948 57.948 55.058 2.890
RESID 49 (L): CB 40.524 40.524 43.224 -2.700
RESID 49 (L): H 7.509 7.509 8.248 -0.739
RESID 50 (D): N 118.443 118.443 115.946 2.497
RESID 50 (D): HA 4.331 4.331 4.810 -0.479
RESID 50 (D): C 178.881 178.881 174.732 4.149
RESID 50 (D): CA 57.361 57.361 51.380 5.981
RESID 50 (D): CB 40.975 40.975 43.323 -2.348
RESID 50 (D): H 8.412 8.412 7.553 0.859
RESID 51 (L): N 118.483 118.483 121.735 -3.252
RESID 51 (L): HA 3.986 3.986 4.282 -0.296
RESID 51 (L): C 178.678 178.678 176.973 1.705
RESID 51 (L): CA 58.075 58.075 55.478 2.597
RESID 51 (L): CB 42.422 42.422 42.108 0.314
RESID 51 (L): H 6.918 6.918 8.306 -1.388
RESID 52 (L): HA 3.876 3.876 4.151 -0.275
RESID 52 (L): C 180.304 180.304 175.209 5.095
RESID 52 (L): CA 58.043 58.043 55.786 2.257
RESID 52 (L): CB 40.890 40.890 42.360 -1.470
RESID 53 (N): N 117.281 117.281 112.330 4.951
RESID 53 (N): HA 4.434 4.434 4.384 0.050
RESID 53 (N): C 177.479 177.479 175.978 1.501
RESID 53 (N): CA 55.288 55.288 53.212 2.076
RESID 53 (N): CB 37.923 37.923 38.738 -0.815
RESID 53 (N): H 8.103 8.103 7.748 0.355
RESID 54 (K): N 118.878 118.878 121.123 -2.245
RESID 54 (K): HA 4.198 4.198 4.181 0.017
RESID 54 (K): C 177.907 177.907 177.757 0.150
RESID 54 (K): CA 57.932 57.932 58.749 -0.817
RESID 54 (K): CB 32.590 32.590 32.350 0.240
RESID 54 (K): H 7.549 7.549 7.423 0.126
RESID 55 (L): N 120.666 120.666 119.383 1.283
RESID 55 (L): HA 4.496 4.496 4.279 0.217
RESID 55 (L): C 176.584 176.584 178.224 -1.640
RESID 55 (L): CA 53.840 53.840 56.986 -3.146
RESID 55 (L): H 7.461 7.461 7.632 -0.171
RESID 56 (A): N 124.628 124.628 123.970 0.658
RESID 56 (A): HA 4.374 4.374 4.298 0.075
RESID 56 (A): C 177.003 177.003 179.920 -2.917
RESID 56 (A): CA 52.737 52.737 55.440 -2.703
RESID 56 (A): CB 18.967 18.967 18.403 0.564
RESID 56 (A): H 7.630 7.630 7.763 -0.133
RESID 57 (L): N 119.043 119.043 117.641 1.402
RESID 57 (L): HA 4.348 4.348 4.568 -0.220
RESID 57 (L): C 175.812 175.812 179.807 -3.995
RESID 57 (L): CA 55.147 55.147 54.481 0.666
RESID 57 (L): CB 42.248 42.248 40.939 1.309
RESID 57 (L): H 7.573 7.573 7.692 -0.119
RESID 58 (E): N 120.784 120.784 120.595 0.189
RESID 58 (E): HA 4.431 4.431 4.102 0.329
RESID 58 (E): C 176.211 176.211 178.785 -2.574
RESID 58 (E): CA 55.288 55.288 58.957 -3.669
RESID 58 (E): CB 30.453 30.453 29.052 1.401
RESID 58 (E): H 8.292 8.292 8.286 0.006
RESID 59 (L): N 124.198 124.198 118.945 5.253
RESID 59 (L): HA 4.440 4.440 4.068 0.372
RESID 59 (L): C 176.758 176.758 179.073 -2.315
RESID 59 (L): CA 55.124 55.124 56.332 -1.208
RESID 59 (L): CB 42.304 42.304 41.070 1.234
RESID 59 (L): H 8.569 8.569 7.555 1.014
RESID 60 (V): N 122.364 122.364 121.907 0.457
RESID 60 (V): HA 4.429 4.429 4.037 0.392
RESID 60 (V): C 174.215 174.215 178.164 -3.949
RESID 60 (V): CA 59.799 59.799 65.153 -5.354
RESID 60 (V): CB 32.682 32.682 31.990 0.692
RESID 60 (V): H 8.087 8.087 7.664 0.423
RESID 61 (P): N 119.284 119.284 119.336 -0.052
RESID 61 (P): HA 4.414 4.414 4.145 0.269
RESID 61 (P): C 178.983 178.983 178.576 0.407
RESID 61 (P): CA 63.324 63.324 65.655 -2.331
RESID 61 (P): CB 32.053 32.053 31.068 0.985
RESID 61 (P): H 8.786 8.786 8.702 0.084
RESID 62 (R): N 126.605 126.605 119.937 6.668
RESID 62 (R): HA 4.151 4.151 4.084 0.067
RESID 62 (R): C 181.116 181.116 177.636 3.480
RESID 62 (R): CA 57.397 57.397 57.971 -0.574
RESID 62 (R): H 7.951 7.951 7.641 0.310
RESID 63 (I): N 124.898 124.898 121.556 3.342
RESID 63 (I): HA 3.746 3.746 3.896 -0.150
RESID 63 (I): C 178.549 178.549 176.971 1.578
RESID 63 (I): CA 62.724 62.724 61.707 1.017
RESID 63 (I): CB 36.600 36.600 36.637 -0.037
RESID 63 (I): H 7.531 7.531 7.333 0.198
RESID 64 (W): N 122.035 122.035 121.956 0.079
RESID 64 (W): HA 3.448 3.448 3.588 -0.140
RESID 64 (W): C 178.053 178.053 177.501 0.552
RESID 64 (W): CA 60.765 60.765 61.339 -0.574
RESID 64 (W): CB 28.512 28.512 29.096 -0.584
RESID 64 (W): H 8.719 8.719 7.402 1.317
RESID 65 (A): N 119.840 119.840 119.620 0.220
RESID 65 (A): HA 3.586 3.586 3.835 -0.249
RESID 65 (A): C 180.275 180.275 179.353 0.922
RESID 65 (A): CA 54.704 54.704 54.694 0.010
RESID 65 (A): CB 18.102 18.102 17.957 0.145
RESID 65 (A): H 8.518 8.518 8.169 0.349
RESID 66 (S): N 111.793 111.793 114.415 -2.622
RESID 66 (S): HA 4.156 4.156 4.219 -0.063
RESID 66 (S): C 175.194 175.194 175.726 -0.532
RESID 66 (S): CA 60.077 60.077 59.907 0.170
RESID 66 (S): CB 63.332 63.332 63.064 0.268
RESID 66 (S): H 7.435 7.435 7.419 0.016
RESID 67 (A): N 123.331 123.331 122.184 1.147
RESID 67 (A): HA 4.158 4.158 4.119 0.039
RESID 67 (A): C 177.940 177.940 177.737 0.203
RESID 67 (A): CA 53.136 53.136 54.148 -1.012
RESID 67 (A): CB 19.077 19.077 19.161 -0.084
RESID 67 (A): H 7.367 7.367 7.376 -0.009
RESID 68 (N): N 116.184 116.184 114.314 1.870
RESID 68 (N): HA 4.393 4.393 4.430 -0.037
RESID 68 (N): C 175.253 175.253 175.549 -0.296
RESID 68 (N): CA 53.533 53.533 54.537 -1.004
RESID 68 (N): CB 38.521 38.521 38.681 -0.160
RESID 68 (N): H 7.561 7.561 7.515 0.046
RESID 69 (A): N 123.512 123.512 120.315 3.197
RESID 69 (A): HA 4.110 4.110 4.358 -0.248
RESID 69 (A): C 177.945 177.945 177.039 0.906
RESID 69 (A): CA 53.558 53.558 52.886 0.672
RESID 69 (A): CB 18.899 18.899 18.768 0.131
RESID 69 (A): H 7.717 7.717 7.368 0.349
RESID 70 (D): N 118.059 118.059 118.088 -0.029
RESID 70 (D): HA 4.594 4.594 4.618 -0.024
RESID 70 (D): C 176.717 176.717 176.288 0.429
RESID 70 (D): CA 54.541 54.541 53.566 0.975
RESID 70 (D): CB 41.151 41.151 41.741 -0.590
RESID 70 (D): H 8.083 8.083 7.386 0.698
RESID 71 (G): N 108.461 108.461 107.961 0.500
RESID 71 (G): C 174.205 174.205 174.995 -0.790
RESID 71 (G): CA 45.419 45.419 45.916 -0.497
RESID 71 (G): H 7.943 7.943 7.946 -0.003
RESID 72 (E): N 120.519 120.519 119.378 1.141
RESID 72 (E): HA 4.296 4.296 4.036 0.260
RESID 72 (E): C 176.563 176.563 175.790 0.773
RESID 72 (E): CA 56.432 56.432 57.742 -1.310
RESID 72 (E): CB 30.443 30.443 30.302 0.141
RESID 72 (E): H 8.131 8.131 7.984 0.147
RESID 73 (A): N 125.291 125.291 118.699 6.592
RESID 73 (A): HA 4.297 4.297 4.458 -0.161
RESID 73 (A): C 177.768 177.768 175.170 2.598
RESID 73 (A): CA 52.609 52.609 51.922 0.687
RESID 73 (A): CB 19.015 19.015 20.631 -1.617
RESID 73 (A): H 8.251 8.251 7.434 0.817
RESID 74 (Q): N 119.622 119.622 117.618 2.004
RESID 74 (Q): HA 4.409 4.409 4.568 -0.159
RESID 74 (Q): C 176.325 176.325 175.712 0.613
RESID 74 (Q): CA 55.800 55.800 55.991 -0.191
RESID 74 (Q): CB 29.411 29.411 29.938 -0.527
RESID 74 (Q): H 8.353 8.353 8.658 -0.305
RESID 75 (T): N 115.042 115.042 113.346 1.696
RESID 75 (T): HA 4.411 4.411 4.551 -0.140
RESID 75 (T): C 174.499 174.499 173.605 0.894
RESID 75 (T): CA 61.662 61.662 60.914 0.748
RESID 75 (T): CB 69.929 69.929 69.452 0.477
RESID 75 (T): H 8.203 8.203 7.499 0.704
RESID 76 (S): N 117.951 117.951 114.185 3.766
RESID 76 (S): HA 4.471 4.471 4.999 -0.528
RESID 76 (S): C 174.494 174.494 175.467 -0.973
RESID 76 (S): CA 58.361 58.361 58.148 0.213
RESID 76 (S): CB 63.915 63.915 64.966 -1.051
RESID 76 (S): H 8.351 8.351 8.453 -0.102
RESID 77 (Q): N 122.561 122.561 121.229 1.332
RESID 77 (Q): HA 4.405 4.405 3.944 0.461
RESID 77 (Q): C 175.964 175.964 174.919 1.045
RESID 77 (Q): CA 55.818 55.818 57.633 -1.815
RESID 77 (Q): CB 29.414 29.414 27.913 1.500
RESID 77 (Q): H 8.451 8.451 7.925 0.526
RESID 78 (S): N 116.941 116.941 112.522 4.419
RESID 78 (S): HA 4.471 4.471 4.425 0.046
RESID 78 (S): C 174.388 174.388 173.830 0.558
RESID 78 (S): CA 58.309 58.309 60.154 -1.845
RESID 78 (S): CB 64.014 64.014 63.093 0.921
RESID 78 (S): H 8.362 8.362 8.047 0.315
RESID 79 (D): N 122.491 122.491 120.541 1.950
RESID 79 (D): HA 4.632 4.632 4.756 -0.124
RESID 79 (D): C 176.035 176.035 174.669 1.366
RESID 79 (D): CA 54.279 54.279 54.345 -0.066
RESID 79 (D): CB 41.061 41.061 42.288 -1.227
RESID 79 (D): H 8.372 8.372 9.040 -0.668
RESID 80 (A): N 123.649 123.649 121.481 2.168
RESID 80 (A): HA 4.299 4.299 4.752 -0.453
RESID 80 (A): C 177.238 177.238 175.957 1.281
RESID 80 (A): CA 52.541 52.541 51.773 0.768
RESID 80 (A): CB 19.484 19.484 21.362 -1.878
RESID 80 (A): H 8.141 8.141 7.687 0.454
RESID 81 (E): N 119.246 119.246 117.179 2.067
RESID 81 (E): HA 4.383 4.383 4.431 -0.048
RESID 81 (E): C 176.912 176.912 175.458 1.454
RESID 81 (E): CA 56.000 56.000 56.527 -0.527
RESID 81 (E): CB 31.218 31.218 30.521 0.697
RESID 81 (E): H 8.313 8.313 8.677 -0.364
RESID 82 (G): N 109.355 109.355 107.512 1.843
RESID 82 (G): C 175.179 175.179 174.146 1.033
RESID 82 (G): CA 45.641 45.641 45.632 0.009
RESID 82 (G): H 8.424 8.424 8.177 0.247
RESID 83 (T): N 114.452 114.452 113.042 1.410
RESID 83 (T): HA 4.066 4.066 4.537 -0.471
RESID 83 (T): C 176.124 176.124 174.403 1.721
RESID 83 (T): CA 63.998 63.998 62.036 1.962
RESID 83 (T): CB 69.002 69.002 69.449 -0.447
RESID 83 (T): H 8.272 8.272 7.672 0.600
RESID 84 (E): N 122.854 122.854 118.669 4.185
RESID 84 (E): HA 3.920 3.920 4.438 -0.518
RESID 84 (E): C 177.003 177.003 177.194 -0.191
RESID 84 (E): CA 58.507 58.507 57.135 1.372
RESID 84 (E): CB 28.843 28.843 30.064 -1.221
RESID 84 (E): H 8.680 8.680 8.016 0.664
RESID 85 (A): N 121.628 121.628 124.332 -2.704
RESID 85 (A): HA 3.972 3.972 4.193 -0.221
RESID 85 (A): C 179.960 179.960 179.182 0.778
RESID 85 (A): CA 54.795 54.795 54.382 0.413
RESID 85 (A): CB 18.426 18.426 18.077 0.349
RESID 85 (A): H 7.790 7.790 8.399 -0.609
RESID 86 (V): N 118.470 118.470 117.902 0.568
RESID 86 (V): HA 3.707 3.707 3.815 -0.108
RESID 86 (V): C 177.659 177.659 176.231 1.428
RESID 86 (V): CA 65.410 65.410 64.463 0.947
RESID 86 (V): CB 31.753 31.753 31.902 -0.149
RESID 86 (V): H 7.721 7.721 8.025 -0.304
RESID 87 (A): N 122.747 122.747 118.927 3.820
RESID 87 (A): HA 3.999 3.999 4.513 -0.514
RESID 87 (A): C 179.414 179.414 177.822 1.592
RESID 87 (A): CA 55.075 55.075 53.512 1.563
RESID 87 (A): CB 18.109 18.109 19.096 -0.987
RESID 87 (A): H 7.864 7.864 7.501 0.363
RESID 88 (R): N 116.481 116.481 117.038 -0.557
RESID 88 (R): HA 4.022 4.022 4.514 -0.492
RESID 88 (R): C 178.564 178.564 177.622 0.942
RESID 88 (R): CA 58.902 58.902 56.906 1.996
RESID 88 (R): CB 30.143 30.143 30.469 -0.326
RESID 88 (R): H 8.294 8.294 7.657 0.637
RESID 89 (A): N 121.255 121.255 122.956 -1.701
RESID 89 (A): HA 4.159 4.159 4.338 -0.179
RESID 89 (A): C 179.693 179.693 178.042 1.651
RESID 89 (A): CA 54.490 54.490 53.770 0.720
RESID 89 (A): CB 18.279 18.279 18.439 -0.160
RESID 89 (A): H 7.863 7.863 8.288 -0.425
RESID 90 (R): N 116.570 116.570 114.217 2.353
RESID 90 (R): HA 4.152 4.152 4.494 -0.342
RESID 90 (R): C 178.476 178.476 175.306 3.170
RESID 90 (R): CA 58.249 58.249 56.600 1.649
RESID 90 (R): CB 29.557 29.557 31.334 -1.777
RESID 90 (R): H 7.869 7.869 8.013 -0.144
RESID 91 (L): N 118.295 118.295 117.262 1.033
RESID 91 (L): HA 4.213 4.213 4.634 -0.421
RESID 91 (L): C 179.399 179.399 177.084 2.315
RESID 91 (L): CA 57.384 57.384 54.395 2.989
RESID 91 (L): CB 42.139 42.139 41.861 0.278
RESID 91 (L): H 8.051 8.051 7.868 0.183
RESID 92 (A): N 120.491 120.491 123.399 -2.908
RESID 92 (A): HA 4.088 4.088 4.098 -0.010
RESID 92 (A): C 178.190 178.190 178.280 -0.090
RESID 92 (A): CA 54.269 54.269 54.041 0.228
RESID 92 (A): CB 18.855 18.855 18.652 0.203
RESID 92 (A): H 7.931 7.931 7.592 0.339
RESID 93 (R): N 114.593 114.593 117.626 -3.033
RESID 93 (R): HA 4.304 4.304 4.202 0.102
RESID 93 (R): CA 56.024 56.024 56.465 -0.442
RESID 93 (R): CB 30.506 30.506 29.852 0.654
RESID 93 (R): H 7.448 7.448 8.183 -0.735
RESID 94 (M): N 118.509 118.509 117.223 1.286
RESID 94 (M): HA 4.553 4.553 4.718 -0.165
RESID 94 (M): C 176.559 176.559 175.543 1.016
RESID 94 (M): CA 55.393 55.393 54.382 1.011
RESID 94 (M): CB 34.235 34.235 36.482 -2.247
RESID 94 (M): H 7.392 7.392 7.595 -0.203
RESID 95 (T): N 114.581 114.581 118.000 -3.419
RESID 95 (T): HA 4.539 4.539 4.507 0.032
RESID 95 (T): C 173.772 173.772 173.892 -0.120
RESID 95 (T): CA 60.392 60.392 61.761 -1.369
RESID 95 (T): CB 68.067 68.067 68.353 -0.286
RESID 95 (T): H 8.707 8.707 8.395 0.312
RESID 96 (P): HA 4.588 4.588 4.377 0.211
RESID 96 (P): CA 66.116 66.116 64.539 1.577
RESID 96 (P): CB 32.251 32.251 32.045 0.206
RESID 97 (L): N 117.653 117.653 116.890 0.763
RESID 97 (L): HA 4.179 4.179 4.553 -0.374
RESID 97 (L): C 178.696 178.696 177.660 1.036
RESID 97 (L): CA 58.228 58.228 55.896 2.332
RESID 97 (L): CB 42.118 42.118 42.475 -0.357
RESID 97 (L): H 8.446 8.446 7.526 0.920
RESID 98 (S): N 115.237 115.237 116.128 -0.891
RESID 98 (S): HA 4.063 4.063 4.158 -0.095
RESID 98 (S): C 177.476 177.476 176.755 0.721
RESID 98 (S): CA 62.594 62.594 61.094 1.500
RESID 98 (S): CB 62.761 62.761 62.891 -0.130
RESID 98 (S): H 7.606 7.606 7.748 -0.142
RESID 100 (Q): N 116.092 116.092 119.308 -3.216
RESID 100 (Q): HA 3.894 3.894 4.047 -0.153
RESID 100 (Q): C 177.312 177.312 177.918 -0.606
RESID 100 (Q): CA 59.961 59.961 58.132 1.829
RESID 100 (Q): CB 30.287 30.287 28.636 1.651
RESID 100 (Q): H 8.114 8.114 7.665 0.449
RESID 101 (A): N 119.600 119.600 122.272 -2.672
RESID 101 (A): HA 3.717 3.717 4.037 -0.320
RESID 101 (A): C 179.839 179.839 178.987 0.852
RESID 101 (A): CA 56.245 56.245 54.859 1.386
RESID 101 (A): CB 19.015 19.015 18.453 0.562
RESID 101 (A): H 8.219 8.219 7.453 0.766
RESID 102 (L): N 118.335 118.335 119.580 -1.245
RESID 102 (L): HA 3.992 3.992 4.117 -0.125
RESID 102 (L): C 177.775 177.775 179.077 -1.302
RESID 102 (L): CA 58.090 58.090 57.817 0.273
RESID 102 (L): CB 41.880 41.880 41.716 0.164
RESID 102 (L): H 8.467 8.467 7.649 0.818
RESID 103 (L): N 116.545 116.545 114.915 1.630
RESID 103 (L): HA 4.022 4.022 4.148 -0.126
RESID 103 (L): C 180.134 180.134 177.345 2.789
RESID 103 (L): CA 58.211 58.211 57.274 0.937
RESID 103 (L): CB 42.174 42.174 41.085 1.089
RESID 103 (L): H 8.661 8.661 7.476 1.185
RESID 104 (L): N 117.610 117.610 116.995 0.615
RESID 104 (L): HA 3.895 3.895 4.231 -0.336
RESID 104 (L): C 177.169 177.169 177.106 0.063
RESID 104 (L): CA 57.934 57.934 55.440 2.494
RESID 104 (L): CB 42.610 42.610 42.167 0.443
RESID 104 (L): H 9.043 9.043 7.055 1.988
RESID 105 (T): N 105.604 105.604 107.643 -2.039
RESID 105 (T): HA 4.932 4.932 4.567 0.365
RESID 105 (T): C 176.239 176.239 174.718 1.521
RESID 105 (T): CA 61.398 61.398 61.909 -0.511
RESID 105 (T): CB 69.252 69.252 70.174 -0.922
RESID 105 (T): H 7.253 7.253 7.614 -0.361
RESID 106 (A): N 124.411 124.411 122.456 1.955
RESID 106 (A): HA 4.268 4.268 4.604 -0.336
RESID 106 (A): C 177.922 177.922 177.011 0.911
RESID 106 (A): CA 54.531 54.531 53.442 1.089
RESID 106 (A): CB 18.565 18.565 19.583 -1.018
RESID 106 (A): H 8.555 8.555 8.075 0.480
RESID 107 (M): N 114.098 114.098 116.627 -2.529
RESID 107 (M): HA 4.277 4.277 4.571 -0.294
RESID 107 (M): C 177.201 177.201 175.611 1.590
RESID 107 (M): CA 58.804 58.804 56.316 2.489
RESID 107 (M): CB 34.074 34.074 33.596 0.478
RESID 107 (M): H 7.167 7.167 7.604 -0.437
RESID 108 (E): N 112.646 112.646 117.950 -5.304
RESID 108 (E): HA 3.882 3.882 4.385 -0.503
RESID 108 (E): C 177.508 177.508 176.584 0.924
RESID 108 (E): CA 56.268 56.268 56.463 -0.195
RESID 108 (E): CB 30.219 30.219 30.419 -0.200
RESID 108 (E): H 8.292 8.292 8.052 0.240
RESID 109 (G): N 104.766 104.766 109.212 -4.446
RESID 109 (G): CA 46.196 46.196 45.559 0.637
RESID 109 (G): H 6.709 6.709 8.230 -1.521
RESID 110 (F): N 119.474 119.474 120.312 -0.838
RESID 110 (F): HA 4.531 4.531 4.330 0.201
RESID 110 (F): C 176.324 176.324 176.594 -0.270
RESID 110 (F): CA 59.275 59.275 57.558 1.717
RESID 110 (F): CB 38.296 38.296 39.048 -0.752
RESID 110 (F): H 8.304 8.304 7.757 0.547
RESID 111 (S): N 118.645 118.645 119.093 -0.448
RESID 111 (S): HA 4.524 4.524 4.679 -0.155
RESID 111 (S): CA 55.986 55.986 57.147 -1.161
RESID 111 (S): CB 62.544 62.544 63.343 -0.799
RESID 111 (S): H 9.382 9.382 8.385 0.997
RESID 112 (P): HA 3.998 3.998 4.223 -0.225
RESID 112 (P): CA 66.492 66.492 65.627 0.865
RESID 112 (P): CB 31.558 31.558 31.813 -0.255
RESID 113 (E): N 115.662 115.662 116.168 -0.506
RESID 113 (E): HA 4.083 4.083 4.113 -0.030
RESID 113 (E): C 179.203 179.203 178.577 0.626
RESID 113 (E): CA 59.923 59.923 59.277 0.646
RESID 113 (E): CB 28.823 28.823 29.361 -0.538
RESID 113 (E): H 8.779 8.779 8.738 0.041
RESID 114 (D): N 123.512 123.512 120.061 3.451
RESID 114 (D): HA 4.423 4.423 4.637 -0.214
RESID 114 (D): CA 56.877 56.877 56.695 0.182
RESID 114 (D): CB 40.109 40.109 40.743 -0.634
RESID 114 (D): H 7.846 7.846 7.825 0.021
RESID 115 (A): N 121.791 121.791 121.920 -0.129
RESID 115 (A): HA 3.646 3.646 4.348 -0.702
RESID 115 (A): C 178.162 178.162 178.526 -0.364
RESID 115 (A): CA 55.078 55.078 54.676 0.402
RESID 115 (A): CB 17.851 17.851 18.547 -0.696
RESID 115 (A): H 8.922 8.922 8.095 0.827
RESID 116 (A): N 120.275 120.275 119.879 0.396
RESID 116 (A): HA 3.610 3.610 4.137 -0.527
RESID 116 (A): C 179.685 179.685 178.758 0.927
RESID 116 (A): CA 55.636 55.636 54.482 1.154
RESID 116 (A): CB 18.007 18.007 19.252 -1.245
RESID 116 (A): H 8.399 8.399 7.873 0.526
RESID 117 (Y): N 118.295 118.295 119.934 -1.639
RESID 117 (Y): HA 4.186 4.186 4.306 -0.120
RESID 117 (Y): C 177.179 177.179 176.530 0.649
RESID 117 (Y): CA 59.929 59.929 60.904 -0.975
RESID 117 (Y): CB 37.733 37.733 39.048 -1.315
RESID 117 (Y): H 7.168 7.168 7.773 -0.605
RESID 118 (L): N 117.458 117.458 117.062 0.396
RESID 118 (L): HA 3.589 3.589 4.273 -0.684
RESID 118 (L): C 178.388 178.388 176.493 1.895
RESID 118 (L): CA 57.680 57.680 55.044 2.636
RESID 118 (L): CB 42.281 42.281 42.335 -0.054
RESID 118 (L): H 7.595 7.595 7.567 0.028
RESID 119 (I): N 111.908 111.908 111.809 0.099
RESID 119 (I): HA 4.159 4.159 4.439 -0.280
RESID 119 (I): C 174.157 174.157 175.394 -1.237
RESID 119 (I): CA 61.204 61.204 60.604 0.600
RESID 119 (I): CB 38.122 38.122 39.847 -1.726
RESID 119 (I): H 7.964 7.964 7.391 0.573
RESID 120 (E): N 118.108 118.108 117.781 0.327
RESID 120 (E): HA 3.791 3.791 3.947 -0.156
RESID 120 (E): C 175.575 175.575 175.182 0.393
RESID 120 (E): CA 57.315 57.315 57.436 -0.121
RESID 120 (E): CB 26.716 26.716 27.306 -0.590
RESID 120 (E): H 7.710 7.710 8.301 -0.591
RESID 121 (V): N 110.769 110.769 113.785 -3.016
RESID 121 (V): HA 4.674 4.674 4.539 0.135
RESID 121 (V): C 174.543 174.543 174.257 0.286
RESID 121 (V): CA 58.523 58.523 59.880 -1.357
RESID 121 (V): CB 34.907 34.907 34.323 0.584
RESID 121 (V): H 7.638 7.638 7.877 -0.239
RESID 122 (D): N 118.514 118.514 118.791 -0.277
RESID 122 (D): HA 4.715 4.715 4.786 -0.071
RESID 122 (D): C 178.242 178.242 177.532 0.710
RESID 122 (D): CA 54.115 54.115 54.274 -0.159
RESID 122 (D): CB 42.831 42.831 42.420 0.411
RESID 122 (D): H 8.439 8.439 8.464 -0.025
RESID 123 (T): N 118.509 118.509 118.641 -0.132
RESID 123 (T): HA 3.587 3.587 4.060 -0.473
RESID 123 (T): C 176.517 176.517 176.637 -0.120
RESID 123 (T): CA 67.116 67.116 66.020 1.096
RESID 123 (T): CB 68.163 68.163 68.727 -0.564
RESID 123 (T): H 8.475 8.475 8.459 0.016
RESID 124 (S): N 115.600 115.600 115.484 0.116
RESID 124 (S): HA 4.191 4.191 4.486 -0.295
RESID 124 (S): C 176.250 176.250 176.341 -0.091
RESID 124 (S): CA 61.223 61.223 60.208 1.015
RESID 124 (S): CB 62.415 62.415 62.911 -0.496
RESID 124 (S): H 8.469 8.469 8.633 -0.164
RESID 125 (E): N 122.460 122.460 121.938 0.522
RESID 125 (E): HA 4.258 4.258 4.138 0.120
RESID 125 (E): C 178.344 178.344 178.758 -0.414
RESID 125 (E): CA 58.119 58.119 58.940 -0.821
RESID 125 (E): CB 29.569 29.569 29.523 0.046
RESID 125 (E): H 7.658 7.658 7.537 0.121
RESID 126 (V): N 119.223 119.223 120.287 -1.064
RESID 126 (V): HA 3.328 3.328 3.730 -0.402
RESID 126 (V): C 177.025 177.025 177.339 -0.314
RESID 126 (V): CA 67.909 67.909 65.528 2.381
RESID 126 (V): CB 31.310 31.310 31.978 -0.668
RESID 126 (V): H 7.615 7.615 7.721 -0.106
RESID 127 (E): N 116.926 116.926 119.402 -2.476
RESID 127 (E): HA 4.002 4.002 4.010 -0.008
RESID 127 (E): C 179.487 179.487 178.596 0.891
RESID 127 (E): CA 59.853 59.853 60.450 -0.597
RESID 127 (E): CB 29.248 29.248 29.198 0.050
RESID 127 (E): H 7.890 7.890 7.769 0.121
RESID 128 (T): N 116.864 116.864 117.100 -0.236
RESID 128 (T): HA 3.939 3.939 4.144 -0.205
RESID 128 (T): C 176.124 176.124 176.373 -0.249
RESID 128 (T): CA 66.483 66.483 66.799 -0.316
RESID 128 (T): CB 68.625 68.625 68.365 0.260
RESID 128 (T): H 7.698 7.698 7.432 0.266
RESID 129 (L): N 122.842 122.842 121.657 1.185
RESID 129 (L): HA 4.022 4.022 4.168 -0.146
RESID 129 (L): CA 57.996 57.996 57.804 0.191
RESID 129 (L): CB 42.173 42.173 41.698 0.475
RESID 129 (L): H 8.439 8.439 8.172 0.267
RESID 130 (V): N 119.665 119.665 114.520 5.145
RESID 130 (V): HA 3.473 3.473 4.019 -0.546
RESID 130 (V): C 177.491 177.491 177.447 0.044
RESID 130 (V): CA 67.591 67.591 65.227 2.364
RESID 130 (V): CB 31.490 31.490 31.035 0.455
RESID 130 (V): H 8.448 8.448 7.993 0.455
RESID 131 (T): N 116.355 116.355 118.412 -2.057
RESID 131 (T): HA 3.839 3.839 4.018 -0.179
RESID 131 (T): CA 67.282 67.282 67.667 -0.385
RESID 131 (T): CB 68.490 68.490 68.497 -0.007
RESID 131 (T): H 8.180 8.180 7.583 0.597
RESID 132 (E): N 121.882 121.882 120.532 1.350
RESID 132 (E): HA 4.086 4.086 4.068 0.018
RESID 132 (E): C 177.003 177.003 178.232 -1.229
RESID 132 (E): CA 59.452 59.452 58.786 0.666
RESID 132 (E): CB 29.247 29.247 29.419 -0.172
RESID 132 (E): H 8.317 8.317 8.225 0.092
RESID 133 (A): N 123.361 123.361 123.035 0.326
RESID 133 (A): HA 4.179 4.179 4.205 -0.026
RESID 133 (A): C 180.131 180.131 179.550 0.581
RESID 133 (A): CA 55.354 55.354 54.924 0.430
RESID 133 (A): CB 19.886 19.886 18.882 1.004
RESID 133 (A): H 8.125 8.125 7.484 0.641
RESID 134 (L): N 116.750 116.750 116.440 0.310
RESID 134 (L): HA 3.998 3.998 4.091 -0.093
RESID 134 (L): C 179.663 179.663 178.536 1.127
RESID 134 (L): CA 57.583 57.583 57.850 -0.267
RESID 134 (L): CB 41.334 41.334 40.717 0.617
RESID 134 (L): H 8.497 8.497 8.205 0.292
RESID 135 (A): N 122.299 122.299 122.602 -0.303
RESID 135 (A): HA 4.207 4.207 4.106 0.101
RESID 135 (A): C 180.454 180.454 179.485 0.969
RESID 135 (A): CA 54.831 54.831 54.893 -0.062
RESID 135 (A): CB 17.922 17.922 18.382 -0.460
RESID 135 (A): H 8.027 8.027 7.542 0.485
RESID 136 (E): N 119.193 119.193 117.689 1.504
RESID 136 (E): HA 4.184 4.184 4.172 0.012
RESID 136 (E): C 179.003 179.003 178.730 0.273
RESID 136 (E): CA 58.546 58.546 58.342 0.204
RESID 136 (E): CB 29.330 29.330 29.300 0.030
RESID 136 (E): H 7.943 7.943 7.635 0.308
RESID 137 (I): N 119.392 119.392 120.727 -1.335
RESID 137 (I): HA 3.712 3.712 3.806 -0.094
RESID 137 (I): C 177.681 177.681 177.884 -0.203
RESID 137 (I): CA 64.879 64.879 63.308 1.571
RESID 137 (I): CB 37.929 37.929 37.713 0.216
RESID 137 (I): H 7.908 7.908 7.636 0.272
RESID 139 (K): N 119.181 119.181 118.605 0.576
RESID 139 (K): HA 4.028 4.028 4.147 -0.119
RESID 139 (K): C 178.523 178.523 177.234 1.289
RESID 139 (K): CA 58.839 58.839 58.305 0.534
RESID 139 (K): CB 32.704 32.704 33.119 -0.415
RESID 139 (K): H 7.849 7.849 7.780 0.069
RESID 140 (Q): N 118.425 118.425 112.396 6.029
RESID 140 (Q): HA 4.223 4.223 4.499 -0.276
RESID 140 (Q): C 176.396 176.396 175.726 0.670
RESID 140 (Q): CA 57.173 57.173 56.654 0.519
RESID 140 (Q): CB 29.214 29.214 30.864 -1.650
RESID 140 (Q): H 8.051 8.051 7.867 0.184
RESID 141 (T): N 114.618 114.618 114.126 0.492
RESID 141 (T): HA 4.102 4.102 3.824 0.278
RESID 141 (T): C 175.531 175.531 174.209 1.322
RESID 141 (T): CA 64.179 64.179 64.510 -0.330
RESID 141 (T): CB 69.315 69.315 67.947 1.368
RESID 141 (T): H 8.129 8.129 8.440 -0.311
RESID 142 (R): N 121.998 121.998 119.282 2.716
RESID 142 (R): HA 4.210 4.210 4.453 -0.243
RESID 142 (R): C 176.918 176.918 176.210 0.708
RESID 142 (R): CA 57.224 57.224 55.767 1.457
RESID 142 (R): CB 30.317 30.317 31.731 -1.414
RESID 142 (R): H 8.087 8.087 8.300 -0.213
RESID 143 (A): N 122.684 122.684 121.193 1.491
RESID 143 (A): HA 4.207 4.207 4.127 0.080
RESID 143 (A): C 178.376 178.376 175.980 2.396
RESID 143 (A): CA 53.303 53.303 53.769 -0.466
RESID 143 (A): CB 18.612 18.612 17.837 0.775
RESID 143 (A): H 7.923 7.923 8.127 -0.204
RESID 144 (L): N 119.264 119.264 114.760 4.504
RESID 144 (L): HA 4.234 4.234 4.407 -0.173
RESID 144 (L): C 177.683 177.683 177.280 0.403
RESID 144 (L): CA 55.597 55.597 54.374 1.223
RESID 144 (L): CB 42.169 42.169 42.107 0.062
RESID 144 (L): H 7.876 7.876 7.594 0.282
RESID 145 (E): N 119.841 119.841 121.376 -1.535
RESID 145 (E): HA 4.213 4.213 4.223 -0.010
RESID 145 (E): C 176.378 176.378 177.223 -0.845
RESID 145 (E): CA 56.713 56.713 57.488 -0.775
RESID 145 (E): CB 30.119 30.119 30.249 -0.130
RESID 145 (E): H 8.010 8.010 8.076 -0.066
RESID 146 (L): N 121.776 121.776 117.090 4.686
RESID 146 (L): HA 4.297 4.297 4.000 0.297
RESID 146 (L): C 176.918 176.918 175.667 1.251
RESID 146 (L): CA 55.151 55.151 56.109 -0.958
RESID 146 (L): CB 42.301 42.301 41.939 0.362
RESID 146 (L): H 7.962 7.962 8.004 -0.042
RESID 147 (V): N 121.369 121.369 117.366 4.003
RESID 147 (V): HA 4.353 4.353 4.405 -0.052
RESID 147 (V): C 174.160 174.160 173.954 0.206
RESID 147 (V): CA 59.838 59.838 60.615 -0.777
RESID 147 (V): CB 32.598 32.598 31.178 1.420
RESID 147 (V): H 7.815 7.815 8.146 -0.331
RESID 148 (P): HA 4.376 4.376 4.779 -0.403
RESID 148 (P): CA 63.103 63.103 62.732 0.371
RESID 148 (P): CB 32.014 32.014 32.573 -0.559
RESID 149 (R): N 121.846 121.846 119.832 2.014
RESID 149 (R): HA 4.378 4.378 4.609 -0.231
RESID 149 (R): C 176.995 176.995 175.350 1.645
RESID 149 (R): CA 56.347 56.347 56.259 0.088
RESID 149 (R): CB 30.784 30.784 31.943 -1.159
RESID 149 (R): H 8.445 8.445 8.669 -0.224
RESID 150 (G): N 109.882 109.882 108.633 1.249
RESID 150 (G): C 174.014 174.014 173.221 0.793
RESID 150 (G): CA 45.088 45.088 45.392 -0.304
RESID 150 (G): H 8.439 8.439 8.647 -0.208
RESID 151 (S): N 115.455 115.455 114.195 1.260
RESID 151 (S): HA 4.454 4.454 4.283 0.171
RESID 151 (S): C 174.617 174.617 173.048 1.569
RESID 151 (S): CA 58.269 58.269 57.045 1.224
RESID 151 (S): CB 63.863 63.863 64.257 -0.394
RESID 151 (S): H 8.149 8.149 7.641 0.508
RESID 152 (H): N 121.149 121.149 117.450 3.699
RESID 152 (H): HA 4.065 4.065 3.740 0.325
RESID 152 (H): C 175.965 175.965 174.034 1.931
RESID 152 (H): CA 62.285 62.285 56.821 5.464
RESID 152 (H): CB 32.655 32.655 28.792 3.863
RESID 152 (H): H 8.099 8.099 7.802 0.297
RESID 153 (H): N 123.763 123.763 113.392 10.371
RESID 153 (H): HA 4.524 4.524 4.315 0.209
RESID 153 (H): C 176.028 176.028 174.639 1.389
RESID 153 (H): CA 56.388 56.388 58.003 -1.615
RESID 153 (H): CB 30.514 30.514 28.418 2.096
RESID 153 (H): H 8.348 8.348 8.715 -0.367
N HA C CA CB H
RESID 4 (L): 6.710 0.588 ----- -3.466 ----- -0.208
RESID 5 (P): -0.015 0.117 1.996 -0.944 0.139 -0.005
RESID 6 (G): 4.611 -0.362 0.179 0.634 -1.106 0.685
RESID 7 (N): 1.750 -0.395 -1.164 -0.251 -1.222 0.606
RESID 8 (K): 0.559 -0.268 0.783 -4.240 2.609 -0.070
RESID 9 (D): ----- 0.051 1.003 -0.866 0.939 -----
RESID 10 (K): 6.969 -0.683 -0.102 2.046 -1.760 0.387
RESID 11 (K): -1.691 -0.155 0.622 -3.924 1.896 0.657
RESID 12 (A): ----- 0.006 -0.626 -1.119 1.128 -----
RESID 13 (S): 1.717 0.153 -1.337 -2.921 0.840 0.363
RESID 14 (L): 2.928 0.246 1.043 0.541 0.448 0.401
RESID 15 (K): 4.296 0.355 -2.299 -2.518 0.590 0.725
RESID 16 (K): 2.950 -0.295 -0.779 -3.206 0.421 0.539
RESID 17 (S): 12.536 -0.348 -2.564 -0.895 -0.367 1.091
RESID 18 (P): -7.600 0.194 0.104 -1.169 ----- 1.068
RESID 19 (A): 2.264 0.130 0.831 -1.210 0.216 0.833
RESID 20 (K): 5.309 -0.335 0.855 0.009 -0.700 0.577
RESID 21 (V): 4.028 -0.211 0.641 -1.162 -0.328 0.778
RESID 22 (Q): 7.806 -0.240 -0.471 0.185 0.469 0.753
RESID 23 (S): 0.331 0.144 2.100 -0.841 ----- -0.379
RESID 24 (K): 4.341 -0.261 0.690 2.350 -1.977 0.915
RESID 25 (D): -5.875 0.115 -0.942 -2.845 0.274 -0.917
RESID 26 (R): 1.081 0.173 -1.769 -2.460 1.398 -0.525
RESID 27 (D): 0.553 0.276 -1.135 -1.508 0.720 0.419
RESID 28 (M): 2.717 0.185 0.873 -0.667 ----- 0.392
RESID 29 (G): -2.211 -0.266 -1.617 0.195 -0.975 0.541
RESID 30 (A): -0.001 -0.089 0.608 0.126 -0.615 0.724
RESID 31 (A): 0.765 0.029 0.777 0.696 -0.022 -0.047
RESID 32 (L): -2.350 -0.141 -0.479 -1.914 -0.080 0.478
RESID 33 (R): -3.091 -0.314 1.756 2.560 0.261 0.684
RESID 34 (S): -0.628 -0.171 0.085 0.371 0.531 -0.468
RESID 35 (A): -0.582 -0.161 0.052 -2.474 -1.195 0.029
RESID 36 (Y): -7.660 -0.686 -1.794 -3.131 -0.297 -0.526
RESID 37 (Q): 0.645 0.097 0.641 0.415 -0.224 -1.030
RESID 38 (K): -0.169 -0.297 1.637 1.157 -0.792 0.629
RESID 39 (T): 3.761 -0.617 -0.459 4.610 -1.188 -0.211
RESID 40 (I): -8.905 -0.064 0.014 -2.999 -1.232 -0.675
RESID 41 (E): 0.844 -0.477 1.306 -0.275 0.324 -1.013
RESID 42 (E): 1.026 -0.728 2.814 0.312 1.162 -0.919
RESID 43 (Q): ----- -0.270 0.422 -1.077 0.177 -----
RESID 44 (V): 9.017 -0.099 -3.035 -2.477 1.097 0.345
RESID 45 (P): -0.688 -0.166 0.151 0.359 0.694 0.252
RESID 46 (D): 2.187 -0.508 3.833 7.447 -0.383 1.294
RESID 47 (E): ----- -0.279 3.902 2.801 -1.680 -----
RESID 48 (M): -5.348 -0.670 2.211 3.647 -1.215 -1.279
RESID 49 (L): -0.091 -0.582 3.094 2.890 -2.700 -0.739
RESID 50 (D): 2.497 -0.479 4.149 5.981 -2.348 0.859
RESID 51 (L): -3.252 -0.296 1.705 2.597 0.314 -1.388
RESID 52 (L): ----- -0.275 5.095 2.257 -1.470 -----
RESID 53 (N): 4.951 0.050 1.501 2.076 -0.815 0.355
RESID 54 (K): -2.245 0.017 0.150 -0.817 0.240 0.126
RESID 55 (L): 1.283 0.217 -1.640 -3.146 ----- -0.171
RESID 56 (A): 0.658 0.075 -2.917 -2.703 0.564 -0.133
RESID 57 (L): 1.402 -0.220 -3.995 0.666 1.309 -0.119
RESID 58 (E): 0.189 0.329 -2.574 -3.669 1.401 0.006
RESID 59 (L): 5.253 0.372 -2.315 -1.208 1.234 1.014
RESID 60 (V): 0.457 0.392 -3.949 -5.354 0.692 0.423
RESID 61 (P): -0.052 0.269 0.407 -2.331 0.985 0.084
RESID 62 (R): 6.668 0.067 3.480 -0.574 ----- 0.310
RESID 63 (I): 3.342 -0.150 1.578 1.017 -0.037 0.198
RESID 64 (W): 0.079 -0.140 0.552 -0.574 -0.584 1.317
RESID 65 (A): 0.220 -0.249 0.922 0.010 0.145 0.349
RESID 66 (S): -2.622 -0.063 -0.532 0.170 0.268 0.016
RESID 67 (A): 1.147 0.039 0.203 -1.012 -0.084 -0.009
RESID 68 (N): 1.870 -0.037 -0.296 -1.004 -0.160 0.046
RESID 69 (A): 3.197 -0.248 0.906 0.672 0.131 0.349
RESID 70 (D): -0.029 -0.024 0.429 0.975 -0.590 0.698
RESID 71 (G): 0.500 ----- -0.790 -0.497 ----- -0.003
RESID 72 (E): 1.141 0.260 0.773 -1.310 0.141 0.147
RESID 73 (A): 6.592 -0.161 2.598 0.687 -1.617 0.817
RESID 74 (Q): 2.004 -0.159 0.613 -0.191 -0.527 -0.305
RESID 75 (T): 1.696 -0.140 0.894 0.748 0.477 0.704
RESID 76 (S): 3.766 -0.528 -0.973 0.213 -1.051 -0.102
RESID 77 (Q): 1.332 0.461 1.045 -1.815 1.500 0.526
RESID 78 (S): 4.419 0.046 0.558 -1.845 0.921 0.315
RESID 79 (D): 1.950 -0.124 1.366 -0.066 -1.227 -0.668
RESID 80 (A): 2.168 -0.453 1.281 0.768 -1.878 0.454
RESID 81 (E): 2.067 -0.048 1.454 -0.527 0.697 -0.364
RESID 82 (G): 1.843 ----- 1.033 0.009 ----- 0.247
RESID 83 (T): 1.410 -0.471 1.721 1.962 -0.447 0.600
RESID 84 (E): 4.185 -0.518 -0.191 1.372 -1.221 0.664
RESID 85 (A): -2.704 -0.221 0.778 0.413 0.349 -0.609
RESID 86 (V): 0.568 -0.108 1.428 0.947 -0.149 -0.304
RESID 87 (A): 3.820 -0.514 1.592 1.563 -0.987 0.363
RESID 88 (R): -0.557 -0.492 0.942 1.996 -0.326 0.637
RESID 89 (A): -1.701 -0.179 1.651 0.720 -0.160 -0.425
RESID 90 (R): 2.353 -0.342 3.170 1.649 -1.777 -0.144
RESID 91 (L): 1.033 -0.421 2.315 2.989 0.278 0.183
RESID 92 (A): -2.908 -0.010 -0.090 0.228 0.203 0.339
RESID 93 (R): -3.033 0.102 ----- -0.442 0.654 -0.735
RESID 94 (M): 1.286 -0.165 1.016 1.011 -2.247 -0.203
RESID 95 (T): -3.419 0.032 -0.120 -1.369 -0.286 0.312
RESID 96 (P): ----- 0.211 ----- 1.577 0.206 -----
RESID 97 (L): 0.763 -0.374 1.036 2.332 -0.357 0.920
RESID 98 (S): -0.891 -0.095 0.721 1.500 -0.130 -0.142
RESID 100 (Q): -3.216 -0.153 -0.606 1.829 1.651 0.449
RESID 101 (A): -2.672 -0.320 0.852 1.386 0.562 0.766
RESID 102 (L): -1.245 -0.125 -1.302 0.273 0.164 0.818
RESID 103 (L): 1.630 -0.126 2.789 0.937 1.089 1.185
RESID 104 (L): 0.615 -0.336 0.063 2.494 0.443 1.988
RESID 105 (T): -2.039 0.365 1.521 -0.511 -0.922 -0.361
RESID 106 (A): 1.955 -0.336 0.911 1.089 -1.018 0.480
RESID 107 (M): -2.529 -0.294 1.590 2.489 0.478 -0.437
RESID 108 (E): -5.304 -0.503 0.924 -0.195 -0.200 0.240
RESID 109 (G): -4.446 ----- ----- 0.637 ----- -1.521
RESID 110 (F): -0.838 0.201 -0.270 1.717 -0.752 0.547
RESID 111 (S): -0.448 -0.155 ----- -1.161 -0.799 0.997
RESID 112 (P): ----- -0.225 ----- 0.865 -0.255 -----
RESID 113 (E): -0.506 -0.030 0.626 0.646 -0.538 0.041
RESID 114 (D): 3.451 -0.214 ----- 0.182 -0.634 0.021
RESID 115 (A): -0.129 -0.702 -0.364 0.402 -0.696 0.827
RESID 116 (A): 0.396 -0.527 0.927 1.154 -1.245 0.526
RESID 117 (Y): -1.639 -0.120 0.649 -0.975 -1.315 -0.605
RESID 118 (L): 0.396 -0.684 1.895 2.636 -0.054 0.028
RESID 119 (I): 0.099 -0.280 -1.237 0.600 -1.726 0.573
RESID 120 (E): 0.327 -0.156 0.393 -0.121 -0.590 -0.591
RESID 121 (V): -3.016 0.135 0.286 -1.357 0.584 -0.239
RESID 122 (D): -0.277 -0.071 0.710 -0.159 0.411 -0.025
RESID 123 (T): -0.132 -0.473 -0.120 1.096 -0.564 0.016
RESID 124 (S): 0.116 -0.295 -0.091 1.015 -0.496 -0.164
RESID 125 (E): 0.522 0.120 -0.414 -0.821 0.046 0.121
RESID 126 (V): -1.064 -0.402 -0.314 2.381 -0.668 -0.106
RESID 127 (E): -2.476 -0.008 0.891 -0.597 0.050 0.121
RESID 128 (T): -0.236 -0.205 -0.249 -0.316 0.260 0.266
RESID 129 (L): 1.185 -0.146 ----- 0.191 0.475 0.267
RESID 130 (V): 5.145 -0.546 0.044 2.364 0.455 0.455
RESID 131 (T): -2.057 -0.179 ----- -0.385 -0.007 0.597
RESID 132 (E): 1.350 0.018 -1.229 0.666 -0.172 0.092
RESID 133 (A): 0.326 -0.026 0.581 0.430 1.004 0.641
RESID 134 (L): 0.310 -0.093 1.127 -0.267 0.617 0.292
RESID 135 (A): -0.303 0.101 0.969 -0.062 -0.460 0.485
RESID 136 (E): 1.504 0.012 0.273 0.204 0.030 0.308
RESID 137 (I): -1.335 -0.094 -0.203 1.571 0.216 0.272
RESID 139 (K): 0.576 -0.119 1.289 0.534 -0.415 0.069
RESID 140 (Q): 6.029 -0.276 0.670 0.519 -1.650 0.184
RESID 141 (T): 0.492 0.278 1.322 -0.330 1.368 -0.311
RESID 142 (R): 2.716 -0.243 0.708 1.457 -1.414 -0.213
RESID 143 (A): 1.491 0.080 2.396 -0.466 0.775 -0.204
RESID 144 (L): 4.504 -0.173 0.403 1.223 0.062 0.282
RESID 145 (E): -1.535 -0.010 -0.845 -0.775 -0.130 -0.066
RESID 146 (L): 4.686 0.297 1.251 -0.958 0.362 -0.042
RESID 147 (V): 4.003 -0.052 0.206 -0.777 1.420 -0.331
RESID 148 (P): ----- -0.403 ----- 0.371 -0.559 -----
RESID 149 (R): 2.014 -0.231 1.645 0.088 -1.159 -0.224
RESID 150 (G): 1.249 ----- 0.793 -0.304 ----- -0.208
RESID 151 (S): 1.260 0.171 1.569 1.224 -0.394 0.508
RESID 152 (H): 3.699 0.325 1.931 5.464 3.863 0.297
RESID 153 (H): 10.371 0.209 1.389 -1.615 2.096 -0.367
DATA CS_STAT_INFO N RMS: 3.337 ppm Count: 190 Average Difference: -0.503 +/- 3.307 ppm
DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 218 Average Difference: 0.141 +/- 0.284 ppm
DATA CS_STAT_INFO C RMS: 1.489 ppm Count: 181 Average Difference: -0.509 +/- 1.403 ppm
DATA CS_STAT_INFO CA RMS: 1.814 ppm Count: 208 Average Difference: -0.337 +/- 1.787 ppm
DATA CS_STAT_INFO CB RMS: 0.971 ppm Count: 189 Average Difference: 0.050 +/- 0.972 ppm
DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 190 Average Difference: -0.163 +/- 0.561 ppm
############################################################################
For conformer 3:
Atom Original Corrected SPARTA Difference
RESID 3 (D): N 122.013 122.013 118.948 3.065
RESID 3 (D): HA 4.586 4.586 4.174 0.412
RESID 3 (D): C 175.426 175.426 175.915 -0.489
RESID 3 (D): CA 53.846 53.846 56.205 -2.359
RESID 3 (D): CB 41.124 41.124 40.100 1.024
RESID 3 (D): H 8.360 8.360 8.757 -0.397
RESID 4 (L): N 123.673 123.673 117.358 6.315
RESID 4 (L): HA 4.593 4.593 4.137 0.456
RESID 4 (L): CA 52.936 52.936 56.273 -3.337
RESID 4 (L): H 8.107 8.107 8.199 -0.092
RESID 5 (P): N 118.346 118.346 119.382 -1.036
RESID 5 (P): HA 4.367 4.367 4.327 0.040
RESID 5 (P): C 178.736 178.736 176.630 2.106
RESID 5 (P): CA 63.531 63.531 65.220 -1.689
RESID 5 (P): CB 31.807 31.807 31.036 0.771
RESID 5 (P): H 7.472 7.472 8.713 -1.241
RESID 6 (G): N 108.470 108.470 104.268 4.202
RESID 6 (G): HA 4.164 4.164 4.455 -0.291
RESID 6 (G): C 174.204 174.204 175.103 -0.899
RESID 6 (G): CA 45.368 45.368 45.072 0.296
RESID 6 (G): CB 29.312 29.312 30.991 -1.679
RESID 6 (G): H 8.412 8.412 7.551 0.861
RESID 7 (N): N 118.687 118.687 118.224 0.463
RESID 7 (N): HA 4.655 4.655 4.786 -0.131
RESID 7 (N): C 175.692 175.692 177.272 -1.580
RESID 7 (N): CA 53.475 53.475 54.629 -1.154
RESID 7 (N): CB 38.900 38.900 38.870 0.030
RESID 7 (N): H 8.173 8.173 7.941 0.232
RESID 8 (K): N 121.405 121.405 119.725 1.680
RESID 8 (K): HA 3.962 3.962 4.256 -0.294
RESID 8 (K): C 176.401 176.401 175.869 0.532
RESID 8 (K): CA 56.785 56.785 60.878 -4.093
RESID 8 (K): CB 32.645 32.645 30.125 2.520
RESID 8 (K): H 8.279 8.279 8.348 -0.069
RESID 9 (D): HA 4.546 4.546 4.494 0.052
RESID 9 (D): C 176.380 176.380 175.348 1.032
RESID 9 (D): CA 54.393 54.393 55.496 -1.103
RESID 9 (D): CB 41.121 41.121 40.273 0.848
RESID 10 (K): N 121.832 121.832 115.311 6.521
RESID 10 (K): HA 4.234 4.234 5.153 -0.919
RESID 10 (K): C 176.819 176.819 177.235 -0.416
RESID 10 (K): CA 56.434 56.434 55.061 1.373
RESID 10 (K): CB 32.708 32.708 34.507 -1.799
RESID 10 (K): H 8.134 8.134 7.772 0.362
RESID 11 (K): N 121.835 121.835 121.959 -0.124
RESID 11 (K): HA 4.216 4.216 4.237 -0.021
RESID 11 (K): C 176.659 176.659 176.470 0.189
RESID 11 (K): CA 56.667 56.667 61.968 -5.301
RESID 11 (K): CB 32.704 32.704 30.369 2.336
RESID 11 (K): H 8.248 8.248 7.565 0.683
RESID 12 (A): HA 4.289 4.289 4.300 -0.011
RESID 12 (A): C 177.932 177.932 178.748 -0.816
RESID 12 (A): CA 52.578 52.578 53.526 -0.948
RESID 12 (A): CB 19.255 19.255 18.400 0.855
RESID 13 (S): N 114.878 114.878 114.473 0.405
RESID 13 (S): HA 4.437 4.437 4.259 0.178
RESID 13 (S): C 174.743 174.743 175.805 -1.062
RESID 13 (S): CA 58.371 58.371 61.436 -3.065
RESID 13 (S): CB 63.783 63.783 63.013 0.770
RESID 13 (S): H 8.236 8.236 7.643 0.593
RESID 14 (L): N 121.148 121.148 118.013 3.135
RESID 14 (L): HA 3.782 3.782 3.529 0.253
RESID 14 (L): C 179.161 179.161 177.342 1.819
RESID 14 (L): CA 57.467 57.467 56.682 0.785
RESID 14 (L): CB 41.541 41.541 41.072 0.469
RESID 14 (L): H 8.040 8.040 7.607 0.433
RESID 15 (K): N 123.130 123.130 117.979 5.151
RESID 15 (K): HA 4.237 4.237 3.976 0.261
RESID 15 (K): C 176.334 176.334 178.696 -2.362
RESID 15 (K): CA 56.543 56.543 58.153 -1.610
RESID 15 (K): CB 32.769 32.769 32.592 0.177
RESID 15 (K): H 8.219 8.219 7.730 0.489
RESID 16 (K): N 122.779 122.779 120.594 2.185
RESID 16 (K): HA 3.719 3.719 4.041 -0.322
RESID 16 (K): C 176.341 176.341 177.282 -0.941
RESID 16 (K): CA 55.883 55.883 59.134 -3.251
RESID 16 (K): CB 33.040 33.040 32.686 0.354
RESID 16 (K): H 8.256 8.256 7.658 0.598
RESID 17 (S): N 119.025 119.025 106.771 12.254
RESID 17 (S): HA 4.325 4.325 4.631 -0.306
RESID 17 (S): C 172.585 172.585 175.307 -2.722
RESID 17 (S): CA 55.976 55.976 57.682 -1.706
RESID 17 (S): CB 63.318 63.318 63.411 -0.093
RESID 17 (S): H 8.331 8.331 7.312 1.019
RESID 18 (P): N 103.076 103.076 109.704 -6.628
RESID 18 (P): HA 4.400 4.400 3.959 0.441
RESID 18 (P): C 176.036 176.036 175.823 0.213
RESID 18 (P): CA 63.136 63.136 64.421 -1.285
RESID 18 (P): H 8.817 8.817 7.353 1.464
RESID 19 (A): N 124.279 124.279 124.524 -0.245
RESID 19 (A): HA 4.236 4.236 4.098 0.138
RESID 19 (A): C 177.651 177.651 178.346 -0.695
RESID 19 (A): CA 52.376 52.376 54.762 -2.386
RESID 19 (A): CB 19.176 19.176 18.999 0.177
RESID 19 (A): H 8.269 8.269 7.496 0.773
RESID 20 (K): N 120.932 120.932 117.581 3.351
RESID 20 (K): HA 4.298 4.298 4.293 0.005
RESID 20 (K): C 176.473 176.473 176.958 -0.485
RESID 20 (K): CA 56.169 56.169 58.074 -1.905
RESID 20 (K): CB 32.979 32.979 32.390 0.589
RESID 20 (K): H 8.248 8.248 7.856 0.392
RESID 21 (V): N 121.877 121.877 113.452 8.425
RESID 21 (V): HA 4.070 4.070 4.307 -0.237
RESID 21 (V): C 175.993 175.993 176.666 -0.673
RESID 21 (V): CA 62.129 62.129 62.836 -0.707
RESID 21 (V): CB 32.790 32.790 31.372 1.418
RESID 21 (V): H 8.125 8.125 7.413 0.712
RESID 22 (Q): N 124.587 124.587 118.606 5.981
RESID 22 (Q): HA 4.369 4.369 4.773 -0.404
RESID 22 (Q): C 175.871 175.871 175.901 -0.030
RESID 22 (Q): CA 55.548 55.548 56.343 -0.795
RESID 22 (Q): CB 29.585 29.585 30.905 -1.320
RESID 22 (Q): H 8.517 8.517 7.762 0.755
RESID 23 (S): N 117.746 117.746 118.441 -0.695
RESID 23 (S): HA 4.396 4.396 4.152 0.244
RESID 23 (S): C 174.940 174.940 173.492 1.448
RESID 23 (S): CA 58.344 58.344 59.168 -0.824
RESID 23 (S): H 8.397 8.397 8.467 -0.070
RESID 24 (K): N 123.103 123.103 117.882 5.221
RESID 24 (K): HA 4.273 4.273 4.559 -0.286
RESID 24 (K): C 176.597 176.597 176.502 0.095
RESID 24 (K): CA 57.039 57.039 54.777 2.262
RESID 24 (K): CB 32.618 32.618 34.093 -1.474
RESID 24 (K): H 8.483 8.483 7.520 0.963
RESID 25 (D): N 119.685 119.685 127.555 -7.870
RESID 25 (D): HA 4.436 4.436 4.450 -0.014
RESID 25 (D): C 176.404 176.404 177.736 -1.332
RESID 25 (D): CA 55.057 55.057 56.546 -1.489
RESID 25 (D): CB 40.908 40.908 40.912 -0.004
RESID 25 (D): H 8.314 8.314 8.873 -0.559
RESID 26 (R): N 120.347 120.347 120.540 -0.193
RESID 26 (R): HA 4.200 4.200 4.068 0.132
RESID 26 (R): C 176.240 176.240 178.152 -1.912
RESID 26 (R): CA 56.717 56.717 59.022 -2.305
RESID 26 (R): CB 30.282 30.282 30.373 -0.091
RESID 26 (R): H 8.049 8.049 7.805 0.244
RESID 27 (D): N 120.620 120.620 119.410 1.210
RESID 27 (D): HA 4.591 4.591 4.184 0.407
RESID 27 (D): C 177.118 177.118 178.002 -0.884
RESID 27 (D): CA 54.541 54.541 56.151 -1.609
RESID 27 (D): CB 41.077 41.077 40.359 0.718
RESID 27 (D): H 8.126 8.126 7.696 0.430
RESID 28 (M): N 122.891 122.891 119.545 3.346
RESID 28 (M): HA 4.392 4.392 4.199 0.193
RESID 28 (M): C 178.263 178.263 177.149 1.114
RESID 28 (M): CA 56.829 56.829 57.147 -0.318
RESID 28 (M): H 8.607 8.607 7.760 0.847
RESID 29 (G): N 107.365 107.365 109.625 -2.260
RESID 29 (G): HA 4.361 4.361 4.472 -0.111
RESID 29 (G): C 175.260 175.260 176.781 -1.521
RESID 29 (G): CA 48.237 48.237 48.405 -0.168
RESID 29 (G): CB 39.538 39.538 41.087 -1.549
RESID 29 (G): H 8.641 8.641 8.009 0.632
RESID 30 (A): N 123.752 123.752 122.543 1.209
RESID 30 (A): HA 3.971 3.971 4.053 -0.082
RESID 30 (A): C 180.548 180.548 179.936 0.612
RESID 30 (A): CA 54.957 54.957 54.700 0.257
RESID 30 (A): CB 18.068 18.068 18.646 -0.578
RESID 30 (A): H 7.972 7.972 7.226 0.746
RESID 31 (A): N 121.802 121.802 121.202 0.600
RESID 31 (A): HA 4.098 4.098 3.979 0.119
RESID 31 (A): C 181.104 181.104 180.177 0.927
RESID 31 (A): CA 55.114 55.114 54.219 0.895
RESID 31 (A): CB 18.059 18.059 18.227 -0.168
RESID 31 (A): H 7.939 7.939 7.960 -0.021
RESID 32 (L): N 119.688 119.688 118.184 1.504
RESID 32 (L): HA 4.009 4.009 4.312 -0.303
RESID 32 (L): C 178.190 178.190 178.527 -0.337
RESID 32 (L): CA 57.940 57.940 58.367 -0.427
RESID 32 (L): CB 41.814 41.814 41.729 0.085
RESID 32 (L): H 8.307 8.307 8.043 0.264
RESID 33 (R): N 116.246 116.246 120.289 -4.043
RESID 33 (R): HA 3.838 3.838 4.180 -0.342
RESID 33 (R): C 180.166 180.166 178.213 1.953
RESID 33 (R): CA 61.569 61.569 58.931 2.638
RESID 33 (R): CB 30.611 30.611 30.311 0.301
RESID 33 (R): H 8.423 8.423 7.617 0.806
RESID 34 (S): N 113.170 113.170 114.042 -0.872
RESID 34 (S): HA 4.252 4.252 4.416 -0.164
RESID 34 (S): C 176.666 176.666 176.471 0.195
RESID 34 (S): CA 61.557 61.557 61.127 0.430
RESID 34 (S): CB 62.846 62.846 62.362 0.484
RESID 34 (S): H 8.117 8.117 8.544 -0.427
RESID 35 (A): N 122.963 122.963 122.973 -0.010
RESID 35 (A): HA 3.933 3.933 4.002 -0.069
RESID 35 (A): C 178.921 178.921 178.674 0.247
RESID 35 (A): CA 54.458 54.458 56.524 -2.066
RESID 35 (A): CB 17.949 17.949 18.973 -1.024
RESID 35 (A): H 7.705 7.705 7.692 0.013
RESID 36 (Y): N 112.831 112.831 120.693 -7.862
RESID 36 (Y): HA 3.929 3.929 4.459 -0.530
RESID 36 (Y): C 175.716 175.716 177.652 -1.936
RESID 36 (Y): CA 57.752 57.752 60.305 -2.553
RESID 36 (Y): CB 38.555 38.555 38.110 0.445
RESID 36 (Y): H 7.203 7.203 7.658 -0.455
RESID 37 (Q): N 121.418 121.418 120.344 1.074
RESID 37 (Q): HA 4.158 4.158 4.069 0.089
RESID 37 (Q): C 177.510 177.510 176.986 0.524
RESID 37 (Q): CA 58.648 58.648 58.117 0.531
RESID 37 (Q): CB 28.301 28.301 28.501 -0.200
RESID 37 (Q): H 7.208 7.208 7.893 -0.685
RESID 38 (K): N 117.107 117.107 117.230 -0.123
RESID 38 (K): HA 3.985 3.985 4.268 -0.283
RESID 38 (K): C 179.007 179.007 177.266 1.741
RESID 38 (K): CA 59.160 59.160 57.960 1.200
RESID 38 (K): CB 31.695 31.695 32.436 -0.741
RESID 38 (K): H 8.443 8.443 7.702 0.741
RESID 39 (T): N 113.151 113.151 109.242 3.909
RESID 39 (T): HA 3.800 3.800 4.391 -0.591
RESID 39 (T): C 175.621 175.621 176.132 -0.511
RESID 39 (T): CA 67.238 67.238 62.608 4.630
RESID 39 (T): CB 69.537 69.537 70.806 -1.269
RESID 39 (T): H 7.610 7.610 7.822 -0.212
RESID 40 (I): N 114.958 114.958 124.003 -9.045
RESID 40 (I): HA 3.749 3.749 3.806 -0.057
RESID 40 (I): C 176.415 176.415 176.394 0.021
RESID 40 (I): CA 61.895 61.895 64.940 -3.045
RESID 40 (I): CB 36.414 36.414 37.684 -1.270
RESID 40 (I): H 7.132 7.132 7.852 -0.720
RESID 41 (E): N 118.462 118.462 117.555 0.907
RESID 41 (E): HA 4.127 4.127 4.601 -0.474
RESID 41 (E): C 176.616 176.616 175.257 1.359
RESID 41 (E): CA 56.205 56.205 56.474 -0.268
RESID 41 (E): CB 30.398 30.398 30.069 0.329
RESID 41 (E): H 7.117 7.117 8.160 -1.043
RESID 42 (E): N 120.052 120.052 119.131 0.921
RESID 42 (E): HA 4.138 4.138 4.736 -0.598
RESID 42 (E): C 176.811 176.811 174.017 2.794
RESID 42 (E): CA 56.154 56.154 55.886 0.267
RESID 42 (E): CB 30.896 30.896 29.333 1.563
RESID 42 (E): H 7.057 7.057 7.865 -0.808
RESID 43 (Q): HA 4.114 4.114 4.351 -0.237
RESID 43 (Q): C 176.198 176.198 176.269 -0.071
RESID 43 (Q): CA 55.861 55.861 57.170 -1.309
RESID 43 (Q): CB 28.830 28.830 28.860 -0.031
RESID 44 (V): N 126.691 126.691 118.198 8.493
RESID 44 (V): HA 3.938 3.938 4.059 -0.121
RESID 44 (V): C 173.781 173.781 176.969 -3.188
RESID 44 (V): CA 61.374 61.374 63.748 -2.374
RESID 44 (V): CB 32.050 32.050 31.688 0.362
RESID 44 (V): H 8.584 8.584 8.461 0.123
RESID 45 (P): N 116.921 116.921 117.395 -0.474
RESID 45 (P): HA 4.329 4.329 4.446 -0.117
RESID 45 (P): C 177.782 177.782 176.878 0.904
RESID 45 (P): CA 63.158 63.158 63.162 -0.004
RESID 45 (P): CB 33.342 33.342 32.955 0.387
RESID 45 (P): H 8.033 8.033 7.710 0.323
RESID 46 (D): N 125.229 125.229 120.705 4.524
RESID 46 (D): HA 4.220 4.220 5.018 -0.798
RESID 46 (D): C 177.904 177.904 173.571 4.333
RESID 46 (D): CA 58.082 58.082 50.474 7.608
RESID 46 (D): CB 40.505 40.505 41.324 -0.819
RESID 46 (D): H 8.856 8.856 7.649 1.207
RESID 47 (E): HA 4.140 4.140 4.519 -0.379
RESID 47 (E): C 179.690 179.690 175.345 4.345
RESID 47 (E): CA 59.409 59.409 55.855 3.554
RESID 47 (E): CB 28.722 28.722 30.984 -2.262
RESID 48 (M): N 115.509 115.509 115.650 -0.141
RESID 48 (M): HA 4.040 4.040 4.547 -0.507
RESID 48 (M): C 177.155 177.155 175.771 1.384
RESID 48 (M): CA 59.219 59.219 54.417 4.802
RESID 48 (M): CB 31.918 31.918 32.410 -0.492
RESID 48 (M): H 7.424 7.424 8.409 -0.985
RESID 49 (L): N 120.007 120.007 120.844 -0.837
RESID 49 (L): HA 3.883 3.883 4.225 -0.342
RESID 49 (L): C 179.486 179.486 176.431 3.055
RESID 49 (L): CA 57.948 57.948 55.709 2.239
RESID 49 (L): CB 40.524 40.524 42.408 -1.884
RESID 49 (L): H 7.509 7.509 7.963 -0.454
RESID 50 (D): N 118.443 118.443 114.374 4.069
RESID 50 (D): HA 4.331 4.331 4.850 -0.519
RESID 50 (D): C 178.881 178.881 174.597 4.284
RESID 50 (D): CA 57.361 57.361 51.891 5.470
RESID 50 (D): CB 40.975 40.975 43.725 -2.750
RESID 50 (D): H 8.412 8.412 7.414 0.998
RESID 51 (L): N 118.483 118.483 121.310 -2.827
RESID 51 (L): HA 3.986 3.986 4.309 -0.323
RESID 51 (L): C 178.678 178.678 176.483 2.195
RESID 51 (L): CA 58.075 58.075 55.064 3.011
RESID 51 (L): CB 42.422 42.422 42.190 0.232
RESID 51 (L): H 6.918 6.918 8.228 -1.310
RESID 52 (L): HA 3.876 3.876 4.132 -0.256
RESID 52 (L): C 180.304 180.304 175.118 5.186
RESID 52 (L): CA 58.043 58.043 55.791 2.252
RESID 52 (L): CB 40.890 40.890 42.418 -1.528
RESID 53 (N): N 117.281 117.281 111.922 5.359
RESID 53 (N): HA 4.434 4.434 4.375 0.059
RESID 53 (N): C 177.479 177.479 175.666 1.813
RESID 53 (N): CA 55.288 55.288 52.839 2.449
RESID 53 (N): CB 37.923 37.923 38.525 -0.602
RESID 53 (N): H 8.103 8.103 7.696 0.407
RESID 54 (K): N 118.878 118.878 121.183 -2.305
RESID 54 (K): HA 4.198 4.198 4.130 0.068
RESID 54 (K): C 177.907 177.907 177.679 0.228
RESID 54 (K): CA 57.932 57.932 58.714 -0.782
RESID 54 (K): CB 32.590 32.590 32.395 0.195
RESID 54 (K): H 7.549 7.549 7.426 0.123
RESID 55 (L): N 120.666 120.666 119.207 1.459
RESID 55 (L): HA 4.496 4.496 4.222 0.274
RESID 55 (L): C 176.584 176.584 178.220 -1.636
RESID 55 (L): CA 53.840 53.840 56.893 -3.053
RESID 55 (L): H 7.461 7.461 7.503 -0.042
RESID 56 (A): N 124.628 124.628 123.905 0.723
RESID 56 (A): HA 4.374 4.374 4.378 -0.004
RESID 56 (A): C 177.003 177.003 180.023 -3.020
RESID 56 (A): CA 52.737 52.737 55.541 -2.804
RESID 56 (A): CB 18.967 18.967 18.270 0.697
RESID 56 (A): H 7.630 7.630 7.944 -0.314
RESID 57 (L): N 119.043 119.043 117.010 2.033
RESID 57 (L): HA 4.348 4.348 4.545 -0.197
RESID 57 (L): C 175.812 175.812 180.067 -4.255
RESID 57 (L): CA 55.147 55.147 54.660 0.487
RESID 57 (L): CB 42.248 42.248 40.969 1.279
RESID 57 (L): H 7.573 7.573 7.478 0.095
RESID 58 (E): N 120.784 120.784 119.549 1.235
RESID 58 (E): HA 4.431 4.431 4.118 0.313
RESID 58 (E): C 176.211 176.211 178.935 -2.724
RESID 58 (E): CA 55.288 55.288 58.774 -3.486
RESID 58 (E): CB 30.453 30.453 29.348 1.105
RESID 58 (E): H 8.292 8.292 7.829 0.463
RESID 59 (L): N 124.198 124.198 118.924 5.274
RESID 59 (L): HA 4.440 4.440 4.192 0.248
RESID 59 (L): C 176.758 176.758 179.123 -2.365
RESID 59 (L): CA 55.124 55.124 56.111 -0.987
RESID 59 (L): CB 42.304 42.304 41.063 1.241
RESID 59 (L): H 8.569 8.569 7.753 0.816
RESID 60 (V): N 122.364 122.364 122.127 0.237
RESID 60 (V): HA 4.429 4.429 3.994 0.435
RESID 60 (V): C 174.215 174.215 178.039 -3.824
RESID 60 (V): CA 59.799 59.799 65.372 -5.573
RESID 60 (V): CB 32.682 32.682 32.138 0.544
RESID 60 (V): H 8.087 8.087 7.744 0.343
RESID 61 (P): N 119.284 119.284 119.561 -0.277
RESID 61 (P): HA 4.414 4.414 4.235 0.179
RESID 61 (P): C 178.983 178.983 178.694 0.289
RESID 61 (P): CA 63.324 63.324 65.821 -2.497
RESID 61 (P): CB 32.053 32.053 31.058 0.995
RESID 61 (P): H 8.786 8.786 8.524 0.262
RESID 62 (R): N 126.605 126.605 119.802 6.803
RESID 62 (R): HA 4.151 4.151 4.120 0.031
RESID 62 (R): C 181.116 181.116 177.601 3.515
RESID 62 (R): CA 57.397 57.397 57.934 -0.537
RESID 62 (R): H 7.951 7.951 7.662 0.289
RESID 63 (I): N 124.898 124.898 121.663 3.235
RESID 63 (I): HA 3.746 3.746 3.910 -0.164
RESID 63 (I): C 178.549 178.549 176.943 1.606
RESID 63 (I): CA 62.724 62.724 61.332 1.392
RESID 63 (I): CB 36.600 36.600 36.572 0.028
RESID 63 (I): H 7.531 7.531 7.324 0.207
RESID 64 (W): N 122.035 122.035 121.981 0.054
RESID 64 (W): HA 3.448 3.448 3.664 -0.216
RESID 64 (W): C 178.053 178.053 177.540 0.513
RESID 64 (W): CA 60.765 60.765 61.477 -0.713
RESID 64 (W): CB 28.512 28.512 29.061 -0.549
RESID 64 (W): H 8.719 8.719 7.760 0.959
RESID 65 (A): N 119.840 119.840 119.998 -0.158
RESID 65 (A): HA 3.586 3.586 3.818 -0.232
RESID 65 (A): C 180.275 180.275 179.374 0.901
RESID 65 (A): CA 54.704 54.704 54.757 -0.053
RESID 65 (A): CB 18.102 18.102 17.953 0.149
RESID 65 (A): H 8.518 8.518 7.978 0.540
RESID 66 (S): N 111.793 111.793 113.962 -2.169
RESID 66 (S): HA 4.156 4.156 4.179 -0.023
RESID 66 (S): C 175.194 175.194 175.856 -0.662
RESID 66 (S): CA 60.077 60.077 60.151 -0.074
RESID 66 (S): CB 63.332 63.332 63.146 0.186
RESID 66 (S): H 7.435 7.435 7.562 -0.127
RESID 67 (A): N 123.331 123.331 123.561 -0.230
RESID 67 (A): HA 4.158 4.158 4.165 -0.007
RESID 67 (A): C 177.940 177.940 178.648 -0.708
RESID 67 (A): CA 53.136 53.136 54.412 -1.276
RESID 67 (A): CB 19.077 19.077 18.891 0.186
RESID 67 (A): H 7.367 7.367 7.618 -0.251
RESID 68 (N): N 116.184 116.184 115.761 0.423
RESID 68 (N): HA 4.393 4.393 4.346 0.047
RESID 68 (N): C 175.253 175.253 175.770 -0.517
RESID 68 (N): CA 53.533 53.533 55.167 -1.635
RESID 68 (N): CB 38.521 38.521 38.276 0.244
RESID 68 (N): H 7.561 7.561 7.690 -0.129
RESID 69 (A): N 123.512 123.512 119.719 3.793
RESID 69 (A): HA 4.110 4.110 4.397 -0.287
RESID 69 (A): C 177.945 177.945 176.930 1.015
RESID 69 (A): CA 53.558 53.558 52.654 0.904
RESID 69 (A): CB 18.899 18.899 18.863 0.036
RESID 69 (A): H 7.717 7.717 7.312 0.405
RESID 70 (D): N 118.059 118.059 117.918 0.141
RESID 70 (D): HA 4.594 4.594 4.636 -0.042
RESID 70 (D): C 176.717 176.717 176.516 0.201
RESID 70 (D): CA 54.541 54.541 53.785 0.756
RESID 70 (D): CB 41.151 41.151 41.830 -0.679
RESID 70 (D): H 8.083 8.083 7.438 0.645
RESID 71 (G): N 108.461 108.461 108.151 0.310
RESID 71 (G): C 174.205 174.205 174.444 -0.239
RESID 71 (G): CA 45.419 45.419 45.634 -0.215
RESID 71 (G): H 7.943 7.943 7.760 0.183
RESID 72 (E): N 120.519 120.519 118.671 1.848
RESID 72 (E): HA 4.296 4.296 4.495 -0.199
RESID 72 (E): C 176.563 176.563 175.077 1.486
RESID 72 (E): CA 56.432 56.432 55.414 1.018
RESID 72 (E): CB 30.443 30.443 30.884 -0.441
RESID 72 (E): H 8.131 8.131 8.612 -0.481
RESID 73 (A): N 125.291 125.291 119.914 5.377
RESID 73 (A): HA 4.297 4.297 4.685 -0.388
RESID 73 (A): C 177.768 177.768 177.041 0.727
RESID 73 (A): CA 52.609 52.609 52.351 0.258
RESID 73 (A): CB 19.015 19.015 19.430 -0.415
RESID 73 (A): H 8.251 8.251 7.551 0.700
RESID 74 (Q): N 119.622 119.622 118.053 1.569
RESID 74 (Q): HA 4.409 4.409 4.297 0.112
RESID 74 (Q): C 176.325 176.325 175.514 0.811
RESID 74 (Q): CA 55.800 55.800 55.876 -0.076
RESID 74 (Q): CB 29.411 29.411 29.287 0.124
RESID 74 (Q): H 8.353 8.353 8.183 0.170
RESID 75 (T): N 115.042 115.042 110.955 4.087
RESID 75 (T): HA 4.411 4.411 4.611 -0.200
RESID 75 (T): C 174.499 174.499 172.624 1.875
RESID 75 (T): CA 61.662 61.662 61.225 0.437
RESID 75 (T): CB 69.929 69.929 70.666 -0.737
RESID 75 (T): H 8.203 8.203 7.455 0.748
RESID 76 (S): N 117.951 117.951 115.764 2.187
RESID 76 (S): HA 4.471 4.471 5.118 -0.647
RESID 76 (S): C 174.494 174.494 173.202 1.292
RESID 76 (S): CA 58.361 58.361 57.881 0.480
RESID 76 (S): CB 63.915 63.915 65.988 -2.073
RESID 76 (S): H 8.351 8.351 8.283 0.068
RESID 77 (Q): N 122.561 122.561 121.207 1.354
RESID 77 (Q): HA 4.405 4.405 4.430 -0.025
RESID 77 (Q): C 175.964 175.964 175.111 0.853
RESID 77 (Q): CA 55.818 55.818 55.685 0.133
RESID 77 (Q): CB 29.414 29.414 31.250 -1.836
RESID 77 (Q): H 8.451 8.451 8.573 -0.122
RESID 78 (S): N 116.941 116.941 114.400 2.541
RESID 78 (S): HA 4.471 4.471 4.227 0.244
RESID 78 (S): C 174.388 174.388 173.258 1.130
RESID 78 (S): CA 58.309 58.309 59.228 -0.919
RESID 78 (S): CB 64.014 64.014 63.300 0.714
RESID 78 (S): H 8.362 8.362 8.038 0.324
RESID 79 (D): N 122.491 122.491 119.778 2.713
RESID 79 (D): HA 4.632 4.632 4.720 -0.088
RESID 79 (D): C 176.035 176.035 174.507 1.528
RESID 79 (D): CA 54.279 54.279 54.053 0.226
RESID 79 (D): CB 41.061 41.061 42.227 -1.166
RESID 79 (D): H 8.372 8.372 8.942 -0.570
RESID 80 (A): N 123.649 123.649 121.364 2.285
RESID 80 (A): HA 4.299 4.299 4.658 -0.359
RESID 80 (A): C 177.238 177.238 175.618 1.620
RESID 80 (A): CA 52.541 52.541 51.346 1.195
RESID 80 (A): CB 19.484 19.484 21.048 -1.564
RESID 80 (A): H 8.141 8.141 7.368 0.773
RESID 81 (E): N 119.246 119.246 117.454 1.792
RESID 81 (E): HA 4.383 4.383 4.451 -0.068
RESID 81 (E): C 176.912 176.912 175.822 1.090
RESID 81 (E): CA 56.000 56.000 56.233 -0.233
RESID 81 (E): CB 31.218 31.218 30.756 0.462
RESID 81 (E): H 8.313 8.313 8.598 -0.285
RESID 82 (G): N 109.355 109.355 107.448 1.907
RESID 82 (G): C 175.179 175.179 174.202 0.977
RESID 82 (G): CA 45.641 45.641 45.458 0.183
RESID 82 (G): H 8.424 8.424 7.783 0.641
RESID 83 (T): N 114.452 114.452 112.671 1.781
RESID 83 (T): HA 4.066 4.066 4.471 -0.405
RESID 83 (T): C 176.124 176.124 174.311 1.813
RESID 83 (T): CA 63.998 63.998 62.560 1.438
RESID 83 (T): CB 69.002 69.002 70.068 -1.066
RESID 83 (T): H 8.272 8.272 8.131 0.141
RESID 84 (E): N 122.854 122.854 120.036 2.818
RESID 84 (E): HA 3.920 3.920 4.445 -0.525
RESID 84 (E): C 177.003 177.003 176.741 0.262
RESID 84 (E): CA 58.507 58.507 56.889 1.618
RESID 84 (E): CB 28.843 28.843 30.228 -1.385
RESID 84 (E): H 8.680 8.680 8.042 0.638
RESID 85 (A): N 121.628 121.628 124.085 -2.457
RESID 85 (A): HA 3.972 3.972 4.207 -0.235
RESID 85 (A): C 179.960 179.960 179.107 0.853
RESID 85 (A): CA 54.795 54.795 54.337 0.459
RESID 85 (A): CB 18.426 18.426 18.239 0.187
RESID 85 (A): H 7.790 7.790 8.417 -0.627
RESID 86 (V): N 118.470 118.470 118.014 0.456
RESID 86 (V): HA 3.707 3.707 3.815 -0.108
RESID 86 (V): C 177.659 177.659 176.206 1.453
RESID 86 (V): CA 65.410 65.410 64.382 1.028
RESID 86 (V): CB 31.753 31.753 31.918 -0.165
RESID 86 (V): H 7.721 7.721 8.045 -0.324
RESID 87 (A): N 122.747 122.747 118.899 3.848
RESID 87 (A): HA 3.999 3.999 4.467 -0.468
RESID 87 (A): C 179.414 179.414 178.128 1.286
RESID 87 (A): CA 55.075 55.075 53.440 1.635
RESID 87 (A): CB 18.109 18.109 18.981 -0.872
RESID 87 (A): H 7.864 7.864 7.446 0.418
RESID 88 (R): N 116.481 116.481 119.769 -3.288
RESID 88 (R): HA 4.022 4.022 4.464 -0.442
RESID 88 (R): C 178.564 178.564 178.271 0.293
RESID 88 (R): CA 58.902 58.902 57.286 1.616
RESID 88 (R): CB 30.143 30.143 30.975 -0.832
RESID 88 (R): H 8.294 8.294 7.635 0.659
RESID 89 (A): N 121.255 121.255 123.680 -2.425
RESID 89 (A): HA 4.159 4.159 4.281 -0.122
RESID 89 (A): C 179.693 179.693 177.619 2.074
RESID 89 (A): CA 54.490 54.490 54.145 0.345
RESID 89 (A): CB 18.279 18.279 18.561 -0.282
RESID 89 (A): H 7.863 7.863 8.258 -0.395
RESID 90 (R): N 116.570 116.570 112.727 3.843
RESID 90 (R): HA 4.152 4.152 4.485 -0.333
RESID 90 (R): C 178.476 178.476 175.653 2.823
RESID 90 (R): CA 58.249 58.249 55.762 2.487
RESID 90 (R): CB 29.557 29.557 31.578 -2.022
RESID 90 (R): H 7.869 7.869 8.036 -0.167
RESID 91 (L): N 118.295 118.295 118.477 -0.182
RESID 91 (L): HA 4.213 4.213 4.688 -0.475
RESID 91 (L): C 179.399 179.399 176.712 2.687
RESID 91 (L): CA 57.384 57.384 54.054 3.330
RESID 91 (L): CB 42.139 42.139 43.254 -1.115
RESID 91 (L): H 8.051 8.051 7.615 0.436
RESID 92 (A): N 120.491 120.491 123.356 -2.865
RESID 92 (A): HA 4.088 4.088 4.118 -0.030
RESID 92 (A): C 178.190 178.190 177.625 0.565
RESID 92 (A): CA 54.269 54.269 54.165 0.104
RESID 92 (A): CB 18.855 18.855 18.520 0.335
RESID 92 (A): H 7.931 7.931 7.898 0.033
RESID 93 (R): N 114.593 114.593 114.844 -0.251
RESID 93 (R): HA 4.304 4.304 4.468 -0.164
RESID 93 (R): CA 56.024 56.024 55.262 0.762
RESID 93 (R): CB 30.506 30.506 30.928 -0.422
RESID 93 (R): H 7.448 7.448 7.932 -0.484
RESID 94 (M): N 118.509 118.509 122.016 -3.507
RESID 94 (M): HA 4.553 4.553 4.454 0.099
RESID 94 (M): C 176.559 176.559 175.375 1.184
RESID 94 (M): CA 55.393 55.393 55.876 -0.483
RESID 94 (M): CB 34.235 34.235 33.728 0.507
RESID 94 (M): H 7.392 7.392 7.727 -0.335
RESID 95 (T): N 114.581 114.581 119.121 -4.540
RESID 95 (T): HA 4.539 4.539 4.431 0.108
RESID 95 (T): C 173.772 173.772 174.221 -0.449
RESID 95 (T): CA 60.392 60.392 61.704 -1.312
RESID 95 (T): CB 68.067 68.067 68.670 -0.603
RESID 95 (T): H 8.707 8.707 8.278 0.428
RESID 96 (P): HA 4.588 4.588 4.447 0.141
RESID 96 (P): CA 66.116 66.116 64.691 1.425
RESID 96 (P): CB 32.251 32.251 32.017 0.235
RESID 97 (L): N 117.653 117.653 117.085 0.568
RESID 97 (L): HA 4.179 4.179 4.651 -0.472
RESID 97 (L): C 178.696 178.696 178.046 0.650
RESID 97 (L): CA 58.228 58.228 56.283 1.945
RESID 97 (L): CB 42.118 42.118 42.740 -0.622
RESID 97 (L): H 8.446 8.446 7.678 0.768
RESID 98 (S): N 115.237 115.237 117.394 -2.157
RESID 98 (S): HA 4.063 4.063 4.161 -0.098
RESID 98 (S): C 177.476 177.476 176.505 0.971
RESID 98 (S): CA 62.594 62.594 61.876 0.718
RESID 98 (S): CB 62.761 62.761 62.891 -0.130
RESID 98 (S): H 7.606 7.606 7.604 0.002
RESID 100 (Q): N 116.092 116.092 118.868 -2.776
RESID 100 (Q): HA 3.894 3.894 4.062 -0.168
RESID 100 (Q): C 177.312 177.312 177.992 -0.680
RESID 100 (Q): CA 59.961 59.961 58.201 1.760
RESID 100 (Q): CB 30.287 30.287 28.482 1.805
RESID 100 (Q): H 8.114 8.114 7.410 0.704
RESID 101 (A): N 119.600 119.600 122.013 -2.413
RESID 101 (A): HA 3.717 3.717 3.993 -0.276
RESID 101 (A): C 179.839 179.839 179.164 0.675
RESID 101 (A): CA 56.245 56.245 54.778 1.467
RESID 101 (A): CB 19.015 19.015 18.523 0.492
RESID 101 (A): H 8.219 8.219 7.711 0.508
RESID 102 (L): N 118.335 118.335 119.970 -1.635
RESID 102 (L): HA 3.992 3.992 4.051 -0.059
RESID 102 (L): C 177.775 177.775 178.369 -0.594
RESID 102 (L): CA 58.090 58.090 57.630 0.460
RESID 102 (L): CB 41.880 41.880 42.230 -0.350
RESID 102 (L): H 8.467 8.467 7.609 0.858
RESID 103 (L): N 116.545 116.545 115.275 1.270
RESID 103 (L): HA 4.022 4.022 4.163 -0.141
RESID 103 (L): C 180.134 180.134 177.987 2.147
RESID 103 (L): CA 58.211 58.211 56.465 1.746
RESID 103 (L): CB 42.174 42.174 41.221 0.953
RESID 103 (L): H 8.661 8.661 7.401 1.260
RESID 104 (L): N 117.610 117.610 117.848 -0.238
RESID 104 (L): HA 3.895 3.895 4.300 -0.405
RESID 104 (L): C 177.169 177.169 176.490 0.679
RESID 104 (L): CA 57.934 57.934 55.237 2.697
RESID 104 (L): CB 42.610 42.610 42.819 -0.209
RESID 104 (L): H 9.043 9.043 7.450 1.593
RESID 105 (T): N 105.604 105.604 108.464 -2.860
RESID 105 (T): HA 4.932 4.932 4.437 0.495
RESID 105 (T): C 176.239 176.239 175.454 0.785
RESID 105 (T): CA 61.398 61.398 62.660 -1.262
RESID 105 (T): CB 69.252 69.252 70.402 -1.150
RESID 105 (T): H 7.253 7.253 7.418 -0.165
RESID 106 (A): N 124.411 124.411 125.085 -0.674
RESID 106 (A): HA 4.268 4.268 4.370 -0.102
RESID 106 (A): C 177.922 177.922 177.706 0.216
RESID 106 (A): CA 54.531 54.531 54.221 0.310
RESID 106 (A): CB 18.565 18.565 18.997 -0.432
RESID 106 (A): H 8.555 8.555 8.338 0.217
RESID 107 (M): N 114.098 114.098 112.879 1.219
RESID 107 (M): HA 4.277 4.277 4.644 -0.367
RESID 107 (M): C 177.201 177.201 175.477 1.724
RESID 107 (M): CA 58.804 58.804 55.975 2.829
RESID 107 (M): CB 34.074 34.074 33.109 0.965
RESID 107 (M): H 7.167 7.167 7.414 -0.247
RESID 108 (E): N 112.646 112.646 119.880 -7.234
RESID 108 (E): HA 3.882 3.882 4.288 -0.406
RESID 108 (E): C 177.508 177.508 176.786 0.722
RESID 108 (E): CA 56.268 56.268 56.206 0.062
RESID 108 (E): CB 30.219 30.219 29.896 0.323
RESID 108 (E): H 8.292 8.292 7.936 0.356
RESID 109 (G): N 104.766 104.766 108.975 -4.209
RESID 109 (G): CA 46.196 46.196 46.176 0.020
RESID 109 (G): H 6.709 6.709 7.911 -1.202
RESID 110 (F): N 119.474 119.474 119.930 -0.456
RESID 110 (F): HA 4.531 4.531 4.397 0.134
RESID 110 (F): C 176.324 176.324 176.648 -0.324
RESID 110 (F): CA 59.275 59.275 56.675 2.600
RESID 110 (F): CB 38.296 38.296 38.855 -0.559
RESID 110 (F): H 8.304 8.304 7.726 0.578
RESID 111 (S): N 118.645 118.645 117.945 0.700
RESID 111 (S): HA 4.524 4.524 4.683 -0.159
RESID 111 (S): CA 55.986 55.986 56.849 -0.863
RESID 111 (S): CB 62.544 62.544 63.596 -1.052
RESID 111 (S): H 9.382 9.382 8.638 0.744
RESID 112 (P): HA 3.998 3.998 4.410 -0.412
RESID 112 (P): CA 66.492 66.492 64.861 1.631
RESID 112 (P): CB 31.558 31.558 31.927 -0.369
RESID 113 (E): N 115.662 115.662 119.137 -3.475
RESID 113 (E): HA 4.083 4.083 4.191 -0.108
RESID 113 (E): C 179.203 179.203 178.491 0.712
RESID 113 (E): CA 59.923 59.923 59.305 0.618
RESID 113 (E): CB 28.823 28.823 29.706 -0.883
RESID 113 (E): H 8.779 8.779 8.399 0.380
RESID 114 (D): N 123.512 123.512 119.732 3.780
RESID 114 (D): HA 4.423 4.423 4.627 -0.204
RESID 114 (D): CA 56.877 56.877 56.733 0.144
RESID 114 (D): CB 40.109 40.109 40.659 -0.550
RESID 114 (D): H 7.846 7.846 7.861 -0.015
RESID 115 (A): N 121.791 121.791 121.668 0.123
RESID 115 (A): HA 3.646 3.646 4.329 -0.683
RESID 115 (A): C 178.162 178.162 178.578 -0.416
RESID 115 (A): CA 55.078 55.078 54.658 0.420
RESID 115 (A): CB 17.851 17.851 18.444 -0.593
RESID 115 (A): H 8.922 8.922 8.075 0.847
RESID 116 (A): N 120.275 120.275 120.238 0.037
RESID 116 (A): HA 3.610 3.610 4.131 -0.521
RESID 116 (A): C 179.685 179.685 178.804 0.881
RESID 116 (A): CA 55.636 55.636 54.401 1.235
RESID 116 (A): CB 18.007 18.007 18.905 -0.898
RESID 116 (A): H 8.399 8.399 7.516 0.883
RESID 117 (Y): N 118.295 118.295 120.154 -1.859
RESID 117 (Y): HA 4.186 4.186 4.342 -0.156
RESID 117 (Y): C 177.179 177.179 177.463 -0.284
RESID 117 (Y): CA 59.929 59.929 60.713 -0.784
RESID 117 (Y): CB 37.733 37.733 38.749 -1.016
RESID 117 (Y): H 7.168 7.168 7.677 -0.509
RESID 118 (L): N 117.458 117.458 118.717 -1.259
RESID 118 (L): HA 3.589 3.589 4.155 -0.566
RESID 118 (L): C 178.388 178.388 176.604 1.784
RESID 118 (L): CA 57.680 57.680 55.669 2.010
RESID 118 (L): CB 42.281 42.281 42.661 -0.380
RESID 118 (L): H 7.595 7.595 7.622 -0.027
RESID 119 (I): N 111.908 111.908 111.678 0.230
RESID 119 (I): HA 4.159 4.159 4.416 -0.257
RESID 119 (I): C 174.157 174.157 175.301 -1.144
RESID 119 (I): CA 61.204 61.204 60.527 0.677
RESID 119 (I): CB 38.122 38.122 39.435 -1.313
RESID 119 (I): H 7.964 7.964 7.263 0.701
RESID 120 (E): N 118.108 118.108 118.894 -0.786
RESID 120 (E): HA 3.791 3.791 4.036 -0.245
RESID 120 (E): C 175.575 175.575 175.038 0.537
RESID 120 (E): CA 57.315 57.315 57.483 -0.168
RESID 120 (E): CB 26.716 26.716 27.273 -0.557
RESID 120 (E): H 7.710 7.710 8.182 -0.472
RESID 121 (V): N 110.769 110.769 113.903 -3.134
RESID 121 (V): HA 4.674 4.674 4.591 0.083
RESID 121 (V): C 174.543 174.543 174.456 0.087
RESID 121 (V): CA 58.523 58.523 59.768 -1.245
RESID 121 (V): CB 34.907 34.907 34.627 0.280
RESID 121 (V): H 7.638 7.638 8.087 -0.449
RESID 122 (D): N 118.514 118.514 118.982 -0.468
RESID 122 (D): HA 4.715 4.715 4.869 -0.154
RESID 122 (D): C 178.242 178.242 177.232 1.010
RESID 122 (D): CA 54.115 54.115 53.877 0.238
RESID 122 (D): CB 42.831 42.831 42.787 0.044
RESID 122 (D): H 8.439 8.439 8.466 -0.027
RESID 123 (T): N 118.509 118.509 116.488 2.021
RESID 123 (T): HA 3.587 3.587 4.218 -0.631
RESID 123 (T): C 176.517 176.517 176.546 -0.029
RESID 123 (T): CA 67.116 67.116 66.316 0.800
RESID 123 (T): CB 68.163 68.163 68.994 -0.831
RESID 123 (T): H 8.475 8.475 8.455 0.020
RESID 124 (S): N 115.600 115.600 115.652 -0.052
RESID 124 (S): HA 4.191 4.191 4.533 -0.342
RESID 124 (S): C 176.250 176.250 176.271 -0.021
RESID 124 (S): CA 61.223 61.223 60.735 0.488
RESID 124 (S): CB 62.415 62.415 62.946 -0.531
RESID 124 (S): H 8.469 8.469 8.389 0.080
RESID 125 (E): N 122.460 122.460 122.299 0.161
RESID 125 (E): HA 4.258 4.258 4.214 0.044
RESID 125 (E): C 178.344 178.344 178.652 -0.308
RESID 125 (E): CA 58.119 58.119 58.767 -0.648
RESID 125 (E): CB 29.569 29.569 29.344 0.225
RESID 125 (E): H 7.658 7.658 7.710 -0.052
RESID 126 (V): N 119.223 119.223 119.804 -0.581
RESID 126 (V): HA 3.328 3.328 3.636 -0.308
RESID 126 (V): C 177.025 177.025 177.948 -0.923
RESID 126 (V): CA 67.909 67.909 67.014 0.895
RESID 126 (V): CB 31.310 31.310 31.311 -0.001
RESID 126 (V): H 7.615 7.615 7.557 0.058
RESID 127 (E): N 116.926 116.926 119.048 -2.122
RESID 127 (E): HA 4.002 4.002 4.003 -0.001
RESID 127 (E): C 179.487 179.487 179.091 0.396
RESID 127 (E): CA 59.853 59.853 59.840 0.013
RESID 127 (E): CB 29.248 29.248 29.277 -0.029
RESID 127 (E): H 7.890 7.890 7.775 0.115
RESID 128 (T): N 116.864 116.864 117.160 -0.296
RESID 128 (T): HA 3.939 3.939 4.179 -0.240
RESID 128 (T): C 176.124 176.124 176.728 -0.604
RESID 128 (T): CA 66.483 66.483 66.445 0.038
RESID 128 (T): CB 68.625 68.625 68.726 -0.101
RESID 128 (T): H 7.698 7.698 7.545 0.153
RESID 129 (L): N 122.842 122.842 122.161 0.681
RESID 129 (L): HA 4.022 4.022 4.122 -0.100
RESID 129 (L): CA 57.996 57.996 58.337 -0.341
RESID 129 (L): CB 42.173 42.173 41.599 0.574
RESID 129 (L): H 8.439 8.439 8.413 0.026
RESID 130 (V): N 119.665 119.665 114.696 4.969
RESID 130 (V): HA 3.473 3.473 3.911 -0.438
RESID 130 (V): C 177.491 177.491 177.496 -0.005
RESID 130 (V): CA 67.591 67.591 65.551 2.040
RESID 130 (V): CB 31.490 31.490 31.064 0.426
RESID 130 (V): H 8.448 8.448 7.972 0.476
RESID 131 (T): N 116.355 116.355 118.384 -2.029
RESID 131 (T): HA 3.839 3.839 3.990 -0.151
RESID 131 (T): CA 67.282 67.282 67.454 -0.172
RESID 131 (T): CB 68.490 68.490 68.491 -0.001
RESID 131 (T): H 8.180 8.180 7.519 0.661
RESID 132 (E): N 121.882 121.882 120.550 1.332
RESID 132 (E): HA 4.086 4.086 4.047 0.039
RESID 132 (E): C 177.003 177.003 178.241 -1.238
RESID 132 (E): CA 59.452 59.452 58.716 0.736
RESID 132 (E): CB 29.247 29.247 29.378 -0.131
RESID 132 (E): H 8.317 8.317 8.141 0.176
RESID 133 (A): N 123.361 123.361 122.917 0.444
RESID 133 (A): HA 4.179 4.179 4.196 -0.017
RESID 133 (A): C 180.131 180.131 179.626 0.505
RESID 133 (A): CA 55.354 55.354 55.106 0.248
RESID 133 (A): CB 19.886 19.886 18.463 1.423
RESID 133 (A): H 8.125 8.125 7.561 0.564
RESID 134 (L): N 116.750 116.750 116.508 0.242
RESID 134 (L): HA 3.998 3.998 4.078 -0.080
RESID 134 (L): C 179.663 179.663 178.497 1.166
RESID 134 (L): CA 57.583 57.583 57.920 -0.337
RESID 134 (L): CB 41.334 41.334 40.841 0.493
RESID 134 (L): H 8.497 8.497 8.201 0.296
RESID 135 (A): N 122.299 122.299 122.077 0.222
RESID 135 (A): HA 4.207 4.207 4.148 0.059
RESID 135 (A): C 180.454 180.454 179.943 0.511
RESID 135 (A): CA 54.831 54.831 54.786 0.045
RESID 135 (A): CB 17.922 17.922 18.109 -0.187
RESID 135 (A): H 8.027 8.027 7.647 0.380
RESID 136 (E): N 119.193 119.193 119.877 -0.684
RESID 136 (E): HA 4.184 4.184 4.206 -0.022
RESID 136 (E): C 179.003 179.003 178.539 0.464
RESID 136 (E): CA 58.546 58.546 58.306 0.240
RESID 136 (E): CB 29.330 29.330 29.608 -0.278
RESID 136 (E): H 7.943 7.943 7.738 0.205
RESID 137 (I): N 119.392 119.392 120.374 -0.982
RESID 137 (I): HA 3.712 3.712 3.735 -0.023
RESID 137 (I): C 177.681 177.681 177.632 0.049
RESID 137 (I): CA 64.879 64.879 64.423 0.456
RESID 137 (I): CB 37.929 37.929 37.812 0.117
RESID 137 (I): H 7.908 7.908 8.175 -0.267
RESID 139 (K): N 119.181 119.181 116.565 2.616
RESID 139 (K): HA 4.028 4.028 4.132 -0.104
RESID 139 (K): C 178.523 178.523 177.740 0.783
RESID 139 (K): CA 58.839 58.839 57.738 1.101
RESID 139 (K): CB 32.704 32.704 32.736 -0.032
RESID 139 (K): H 7.849 7.849 7.673 0.176
RESID 140 (Q): N 118.425 118.425 114.754 3.671
RESID 140 (Q): HA 4.223 4.223 4.480 -0.257
RESID 140 (Q): C 176.396 176.396 177.400 -1.004
RESID 140 (Q): CA 57.173 57.173 55.907 1.266
RESID 140 (Q): CB 29.214 29.214 30.928 -1.714
RESID 140 (Q): H 8.051 8.051 7.830 0.221
RESID 141 (T): N 114.618 114.618 111.726 2.892
RESID 141 (T): HA 4.102 4.102 3.818 0.284
RESID 141 (T): C 175.531 175.531 173.827 1.704
RESID 141 (T): CA 64.179 64.179 64.625 -0.446
RESID 141 (T): CB 69.315 69.315 68.285 1.030
RESID 141 (T): H 8.129 8.129 8.604 -0.475
RESID 142 (R): N 121.998 121.998 116.481 5.517
RESID 142 (R): HA 4.210 4.210 4.618 -0.408
RESID 142 (R): C 176.918 176.918 174.431 2.487
RESID 142 (R): CA 57.224 57.224 55.081 2.143
RESID 142 (R): CB 30.317 30.317 31.041 -0.725
RESID 142 (R): H 8.087 8.087 7.951 0.136
RESID 143 (A): N 122.684 122.684 121.396 1.288
RESID 143 (A): HA 4.207 4.207 4.569 -0.362
RESID 143 (A): C 178.376 178.376 175.372 3.004
RESID 143 (A): CA 53.303 53.303 51.074 2.229
RESID 143 (A): CB 18.612 18.612 21.315 -2.703
RESID 143 (A): H 7.923 7.923 7.641 0.282
RESID 144 (L): N 119.264 119.264 118.609 0.655
RESID 144 (L): HA 4.234 4.234 4.747 -0.513
RESID 144 (L): C 177.683 177.683 176.814 0.869
RESID 144 (L): CA 55.597 55.597 54.889 0.708
RESID 144 (L): CB 42.169 42.169 42.388 -0.219
RESID 144 (L): H 7.876 7.876 8.452 -0.576
RESID 145 (E): N 119.841 119.841 120.365 -0.524
RESID 145 (E): HA 4.213 4.213 4.261 -0.048
RESID 145 (E): C 176.378 176.378 175.783 0.595
RESID 145 (E): CA 56.713 56.713 57.229 -0.516
RESID 145 (E): CB 30.119 30.119 29.291 0.828
RESID 145 (E): H 8.010 8.010 8.304 -0.294
RESID 146 (L): N 121.776 121.776 119.027 2.749
RESID 146 (L): HA 4.297 4.297 4.665 -0.368
RESID 146 (L): C 176.918 176.918 175.580 1.338
RESID 146 (L): CA 55.151 55.151 53.749 1.402
RESID 146 (L): CB 42.301 42.301 45.640 -3.339
RESID 146 (L): H 7.962 7.962 7.238 0.724
RESID 147 (V): N 121.369 121.369 115.015 6.354
RESID 147 (V): HA 4.353 4.353 3.899 0.454
RESID 147 (V): C 174.160 174.160 173.966 0.194
RESID 147 (V): CA 59.838 59.838 63.406 -3.568
RESID 147 (V): CB 32.598 32.598 30.438 2.160
RESID 147 (V): H 7.815 7.815 8.577 -0.762
RESID 148 (P): HA 4.376 4.376 4.385 -0.009
RESID 148 (P): CA 63.103 63.103 64.056 -0.953
RESID 148 (P): CB 32.014 32.014 32.241 -0.227
RESID 149 (R): N 121.846 121.846 117.460 4.386
RESID 149 (R): HA 4.378 4.378 4.537 -0.159
RESID 149 (R): C 176.995 176.995 174.673 2.322
RESID 149 (R): CA 56.347 56.347 55.402 0.945
RESID 149 (R): CB 30.784 30.784 32.219 -1.435
RESID 149 (R): H 8.445 8.445 7.689 0.756
RESID 150 (G): N 109.882 109.882 106.175 3.707
RESID 150 (G): C 174.014 174.014 173.351 0.663
RESID 150 (G): CA 45.088 45.088 45.263 -0.175
RESID 150 (G): H 8.439 8.439 8.233 0.206
RESID 151 (S): N 115.455 115.455 111.777 3.678
RESID 151 (S): HA 4.454 4.454 4.521 -0.067
RESID 151 (S): C 174.617 174.617 174.319 0.298
RESID 151 (S): CA 58.269 58.269 57.873 0.397
RESID 151 (S): CB 63.863 63.863 64.142 -0.279
RESID 151 (S): H 8.149 8.149 8.006 0.143
RESID 152 (H): N 121.149 121.149 121.638 -0.489
RESID 152 (H): HA 4.065 4.065 4.430 -0.365
RESID 152 (H): C 175.965 175.965 174.429 1.536
RESID 152 (H): CA 62.285 62.285 57.484 4.801
RESID 152 (H): CB 32.655 32.655 29.346 3.309
RESID 152 (H): H 8.099 8.099 8.123 -0.024
RESID 153 (H): N 123.763 123.763 112.991 10.772
RESID 153 (H): HA 4.524 4.524 4.410 0.114
RESID 153 (H): C 176.028 176.028 176.395 -0.367
RESID 153 (H): CA 56.388 56.388 57.005 -0.617
RESID 153 (H): CB 30.514 30.514 27.250 3.264
RESID 153 (H): H 8.348 8.348 8.038 0.310
N HA C CA CB H
RESID 4 (L): 6.315 0.456 ----- -3.337 ----- -0.092
RESID 5 (P): -1.036 0.040 2.106 -1.689 0.771 -1.241
RESID 6 (G): 4.202 -0.291 -0.899 0.296 -1.679 0.861
RESID 7 (N): 0.463 -0.131 -1.580 -1.154 0.030 0.232
RESID 8 (K): 1.680 -0.294 0.532 -4.093 2.520 -0.069
RESID 9 (D): ----- 0.052 1.032 -1.103 0.848 -----
RESID 10 (K): 6.521 -0.919 -0.416 1.373 -1.799 0.362
RESID 11 (K): -0.124 -0.021 0.189 -5.301 2.336 0.683
RESID 12 (A): ----- -0.011 -0.816 -0.948 0.855 -----
RESID 13 (S): 0.405 0.178 -1.062 -3.065 0.770 0.593
RESID 14 (L): 3.135 0.253 1.819 0.785 0.469 0.433
RESID 15 (K): 5.151 0.261 -2.362 -1.610 0.177 0.489
RESID 16 (K): 2.185 -0.322 -0.941 -3.251 0.354 0.598
RESID 17 (S): 12.254 -0.306 -2.722 -1.706 -0.093 1.019
RESID 18 (P): -6.628 0.441 0.213 -1.285 ----- 1.464
RESID 19 (A): -0.245 0.138 -0.695 -2.386 0.177 0.773
RESID 20 (K): 3.351 0.005 -0.485 -1.905 0.589 0.392
RESID 21 (V): 8.425 -0.237 -0.673 -0.707 1.418 0.712
RESID 22 (Q): 5.981 -0.404 -0.030 -0.795 -1.320 0.755
RESID 23 (S): -0.695 0.244 1.448 -0.824 ----- -0.070
RESID 24 (K): 5.221 -0.286 0.095 2.262 -1.474 0.963
RESID 25 (D): -7.870 -0.014 -1.332 -1.489 -0.004 -0.559
RESID 26 (R): -0.193 0.132 -1.912 -2.305 -0.091 0.244
RESID 27 (D): 1.210 0.407 -0.884 -1.609 0.718 0.430
RESID 28 (M): 3.346 0.193 1.114 -0.318 ----- 0.847
RESID 29 (G): -2.260 -0.111 -1.521 -0.168 -1.549 0.632
RESID 30 (A): 1.209 -0.082 0.612 0.257 -0.578 0.746
RESID 31 (A): 0.600 0.119 0.927 0.895 -0.168 -0.021
RESID 32 (L): 1.504 -0.303 -0.337 -0.427 0.085 0.264
RESID 33 (R): -4.043 -0.342 1.953 2.638 0.301 0.806
RESID 34 (S): -0.872 -0.164 0.195 0.430 0.484 -0.427
RESID 35 (A): -0.010 -0.069 0.247 -2.066 -1.024 0.013
RESID 36 (Y): -7.862 -0.530 -1.936 -2.553 0.445 -0.455
RESID 37 (Q): 1.074 0.089 0.524 0.531 -0.200 -0.685
RESID 38 (K): -0.123 -0.283 1.741 1.200 -0.741 0.741
RESID 39 (T): 3.909 -0.591 -0.511 4.630 -1.269 -0.212
RESID 40 (I): -9.045 -0.057 0.021 -3.045 -1.270 -0.720
RESID 41 (E): 0.907 -0.474 1.359 -0.268 0.329 -1.043
RESID 42 (E): 0.921 -0.598 2.794 0.267 1.563 -0.808
RESID 43 (Q): ----- -0.237 -0.071 -1.309 -0.031 -----
RESID 44 (V): 8.493 -0.121 -3.188 -2.374 0.362 0.123
RESID 45 (P): -0.474 -0.117 0.904 -0.004 0.387 0.323
RESID 46 (D): 4.524 -0.798 4.333 7.608 -0.819 1.207
RESID 47 (E): ----- -0.379 4.345 3.554 -2.262 -----
RESID 48 (M): -0.141 -0.507 1.384 4.802 -0.492 -0.985
RESID 49 (L): -0.837 -0.342 3.055 2.239 -1.884 -0.454
RESID 50 (D): 4.069 -0.519 4.284 5.470 -2.750 0.998
RESID 51 (L): -2.827 -0.323 2.195 3.011 0.232 -1.310
RESID 52 (L): ----- -0.256 5.186 2.252 -1.528 -----
RESID 53 (N): 5.359 0.059 1.813 2.449 -0.602 0.407
RESID 54 (K): -2.305 0.068 0.228 -0.782 0.195 0.123
RESID 55 (L): 1.459 0.274 -1.636 -3.053 ----- -0.042
RESID 56 (A): 0.723 -0.004 -3.020 -2.804 0.697 -0.314
RESID 57 (L): 2.033 -0.197 -4.255 0.487 1.279 0.095
RESID 58 (E): 1.235 0.313 -2.724 -3.486 1.105 0.463
RESID 59 (L): 5.274 0.248 -2.365 -0.987 1.241 0.816
RESID 60 (V): 0.237 0.435 -3.824 -5.573 0.544 0.343
RESID 61 (P): -0.277 0.179 0.289 -2.497 0.995 0.262
RESID 62 (R): 6.803 0.031 3.515 -0.537 ----- 0.289
RESID 63 (I): 3.235 -0.164 1.606 1.392 0.028 0.207
RESID 64 (W): 0.054 -0.216 0.513 -0.713 -0.549 0.959
RESID 65 (A): -0.158 -0.232 0.901 -0.053 0.149 0.540
RESID 66 (S): -2.169 -0.023 -0.662 -0.074 0.186 -0.127
RESID 67 (A): -0.230 -0.007 -0.708 -1.276 0.186 -0.251
RESID 68 (N): 0.423 0.047 -0.517 -1.635 0.244 -0.129
RESID 69 (A): 3.793 -0.287 1.015 0.904 0.036 0.405
RESID 70 (D): 0.141 -0.042 0.201 0.756 -0.679 0.645
RESID 71 (G): 0.310 ----- -0.239 -0.215 ----- 0.183
RESID 72 (E): 1.848 -0.199 1.486 1.018 -0.441 -0.481
RESID 73 (A): 5.377 -0.388 0.727 0.258 -0.415 0.700
RESID 74 (Q): 1.569 0.112 0.811 -0.076 0.124 0.170
RESID 75 (T): 4.087 -0.200 1.875 0.437 -0.737 0.748
RESID 76 (S): 2.187 -0.647 1.292 0.480 -2.073 0.068
RESID 77 (Q): 1.354 -0.025 0.853 0.133 -1.836 -0.122
RESID 78 (S): 2.541 0.244 1.130 -0.919 0.714 0.324
RESID 79 (D): 2.713 -0.088 1.528 0.226 -1.166 -0.570
RESID 80 (A): 2.285 -0.359 1.620 1.195 -1.564 0.773
RESID 81 (E): 1.792 -0.068 1.090 -0.233 0.462 -0.285
RESID 82 (G): 1.907 ----- 0.977 0.183 ----- 0.641
RESID 83 (T): 1.781 -0.405 1.813 1.438 -1.066 0.141
RESID 84 (E): 2.818 -0.525 0.262 1.618 -1.385 0.638
RESID 85 (A): -2.457 -0.235 0.853 0.459 0.187 -0.627
RESID 86 (V): 0.456 -0.108 1.453 1.028 -0.165 -0.324
RESID 87 (A): 3.848 -0.468 1.286 1.635 -0.872 0.418
RESID 88 (R): -3.288 -0.442 0.293 1.616 -0.832 0.659
RESID 89 (A): -2.425 -0.122 2.074 0.345 -0.282 -0.395
RESID 90 (R): 3.843 -0.333 2.823 2.487 -2.022 -0.167
RESID 91 (L): -0.182 -0.475 2.687 3.330 -1.115 0.436
RESID 92 (A): -2.865 -0.030 0.565 0.104 0.335 0.033
RESID 93 (R): -0.251 -0.164 ----- 0.762 -0.422 -0.484
RESID 94 (M): -3.507 0.099 1.184 -0.483 0.507 -0.335
RESID 95 (T): -4.540 0.108 -0.449 -1.312 -0.603 0.428
RESID 96 (P): ----- 0.141 ----- 1.425 0.235 -----
RESID 97 (L): 0.568 -0.472 0.650 1.945 -0.622 0.768
RESID 98 (S): -2.157 -0.098 0.971 0.718 -0.130 0.002
RESID 100 (Q): -2.776 -0.168 -0.680 1.760 1.805 0.704
RESID 101 (A): -2.413 -0.276 0.675 1.467 0.492 0.508
RESID 102 (L): -1.635 -0.059 -0.594 0.460 -0.350 0.858
RESID 103 (L): 1.270 -0.141 2.147 1.746 0.953 1.260
RESID 104 (L): -0.238 -0.405 0.679 2.697 -0.209 1.593
RESID 105 (T): -2.860 0.495 0.785 -1.262 -1.150 -0.165
RESID 106 (A): -0.674 -0.102 0.216 0.310 -0.432 0.217
RESID 107 (M): 1.219 -0.367 1.724 2.829 0.965 -0.247
RESID 108 (E): -7.234 -0.406 0.722 0.062 0.323 0.356
RESID 109 (G): -4.209 ----- ----- 0.020 ----- -1.202
RESID 110 (F): -0.456 0.134 -0.324 2.600 -0.559 0.578
RESID 111 (S): 0.700 -0.159 ----- -0.863 -1.052 0.744
RESID 112 (P): ----- -0.412 ----- 1.631 -0.369 -----
RESID 113 (E): -3.475 -0.108 0.712 0.618 -0.883 0.380
RESID 114 (D): 3.780 -0.204 ----- 0.144 -0.550 -0.015
RESID 115 (A): 0.123 -0.683 -0.416 0.420 -0.593 0.847
RESID 116 (A): 0.037 -0.521 0.881 1.235 -0.898 0.883
RESID 117 (Y): -1.859 -0.156 -0.284 -0.784 -1.016 -0.509
RESID 118 (L): -1.259 -0.566 1.784 2.010 -0.380 -0.027
RESID 119 (I): 0.230 -0.257 -1.144 0.677 -1.313 0.701
RESID 120 (E): -0.786 -0.245 0.537 -0.168 -0.557 -0.472
RESID 121 (V): -3.134 0.083 0.087 -1.245 0.280 -0.449
RESID 122 (D): -0.468 -0.154 1.010 0.238 0.044 -0.027
RESID 123 (T): 2.021 -0.631 -0.029 0.800 -0.831 0.020
RESID 124 (S): -0.052 -0.342 -0.021 0.488 -0.531 0.080
RESID 125 (E): 0.161 0.044 -0.308 -0.648 0.225 -0.052
RESID 126 (V): -0.581 -0.308 -0.923 0.895 -0.001 0.058
RESID 127 (E): -2.122 -0.001 0.396 0.013 -0.029 0.115
RESID 128 (T): -0.296 -0.240 -0.604 0.038 -0.101 0.153
RESID 129 (L): 0.681 -0.100 ----- -0.341 0.574 0.026
RESID 130 (V): 4.969 -0.438 -0.005 2.040 0.426 0.476
RESID 131 (T): -2.029 -0.151 ----- -0.172 -0.001 0.661
RESID 132 (E): 1.332 0.039 -1.238 0.736 -0.131 0.176
RESID 133 (A): 0.444 -0.017 0.505 0.248 1.423 0.564
RESID 134 (L): 0.242 -0.080 1.166 -0.337 0.493 0.296
RESID 135 (A): 0.222 0.059 0.511 0.045 -0.187 0.380
RESID 136 (E): -0.684 -0.022 0.464 0.240 -0.278 0.205
RESID 137 (I): -0.982 -0.023 0.049 0.456 0.117 -0.267
RESID 139 (K): 2.616 -0.104 0.783 1.101 -0.032 0.176
RESID 140 (Q): 3.671 -0.257 -1.004 1.266 -1.714 0.221
RESID 141 (T): 2.892 0.284 1.704 -0.446 1.030 -0.475
RESID 142 (R): 5.517 -0.408 2.487 2.143 -0.725 0.136
RESID 143 (A): 1.288 -0.362 3.004 2.229 -2.703 0.282
RESID 144 (L): 0.655 -0.513 0.869 0.708 -0.219 -0.576
RESID 145 (E): -0.524 -0.048 0.595 -0.516 0.828 -0.294
RESID 146 (L): 2.749 -0.368 1.338 1.402 -3.339 0.724
RESID 147 (V): 6.354 0.454 0.194 -3.568 2.160 -0.762
RESID 148 (P): ----- -0.009 ----- -0.953 -0.227 -----
RESID 149 (R): 4.386 -0.159 2.322 0.945 -1.435 0.756
RESID 150 (G): 3.707 ----- 0.663 -0.175 ----- 0.206
RESID 151 (S): 3.678 -0.067 0.298 0.397 -0.279 0.143
RESID 152 (H): -0.489 -0.365 1.536 4.801 3.309 -0.024
RESID 153 (H): 10.772 0.114 -0.367 -0.617 3.264 0.310
DATA CS_STAT_INFO N RMS: 3.488 ppm Count: 190 Average Difference: -0.556 +/- 3.452 ppm
DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 218 Average Difference: 0.146 +/- 0.279 ppm
DATA CS_STAT_INFO C RMS: 1.485 ppm Count: 181 Average Difference: -0.449 +/- 1.420 ppm
DATA CS_STAT_INFO CA RMS: 1.849 ppm Count: 208 Average Difference: -0.342 +/- 1.821 ppm
DATA CS_STAT_INFO CB RMS: 1.012 ppm Count: 189 Average Difference: 0.089 +/- 1.010 ppm
DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 190 Average Difference: -0.196 +/- 0.541 ppm
############################################################################
For conformer 4:
Atom Original Corrected SPARTA Difference
RESID 3 (D): N 122.013 122.013 124.291 -2.278
RESID 3 (D): HA 4.586 4.586 4.475 0.111
RESID 3 (D): C 175.426 175.426 177.921 -2.495
RESID 3 (D): CA 53.846 53.846 56.482 -2.636
RESID 3 (D): CB 41.124 41.124 40.215 0.909
RESID 3 (D): H 8.360 8.360 8.402 -0.042
RESID 4 (L): N 123.673 123.673 117.321 6.352
RESID 4 (L): HA 4.593 4.593 4.022 0.571
RESID 4 (L): CA 52.936 52.936 56.734 -3.798
RESID 4 (L): H 8.107 8.107 8.537 -0.430
RESID 5 (P): N 118.346 118.346 118.339 0.007
RESID 5 (P): HA 4.367 4.367 4.328 0.039
RESID 5 (P): C 178.736 178.736 176.812 1.924
RESID 5 (P): CA 63.531 63.531 64.346 -0.815
RESID 5 (P): CB 31.807 31.807 31.314 0.493
RESID 5 (P): H 7.472 7.472 7.704 -0.232
RESID 6 (G): N 108.470 108.470 103.871 4.599
RESID 6 (G): HA 4.164 4.164 4.545 -0.381
RESID 6 (G): C 174.204 174.204 174.095 0.109
RESID 6 (G): CA 45.368 45.368 44.729 0.639
RESID 6 (G): CB 29.312 29.312 30.361 -1.049
RESID 6 (G): H 8.412 8.412 7.831 0.581
RESID 7 (N): N 118.687 118.687 116.918 1.769
RESID 7 (N): HA 4.655 4.655 5.051 -0.396
RESID 7 (N): C 175.692 175.692 176.861 -1.169
RESID 7 (N): CA 53.475 53.475 53.683 -0.208
RESID 7 (N): CB 38.900 38.900 40.110 -1.210
RESID 7 (N): H 8.173 8.173 7.639 0.534
RESID 8 (K): N 121.405 121.405 120.717 0.688
RESID 8 (K): HA 3.962 3.962 4.163 -0.201
RESID 8 (K): C 176.401 176.401 175.472 0.929
RESID 8 (K): CA 56.785 56.785 60.893 -4.108
RESID 8 (K): CB 32.645 32.645 30.074 2.571
RESID 8 (K): H 8.279 8.279 8.399 -0.120
RESID 9 (D): HA 4.546 4.546 4.326 0.220
RESID 9 (D): C 176.380 176.380 174.931 1.449
RESID 9 (D): CA 54.393 54.393 55.353 -0.960
RESID 9 (D): CB 41.121 41.121 40.074 1.047
RESID 10 (K): N 121.832 121.832 114.361 7.471
RESID 10 (K): HA 4.234 4.234 3.563 0.671
RESID 10 (K): C 176.819 176.819 176.133 0.686
RESID 10 (K): CA 56.434 56.434 54.024 2.410
RESID 10 (K): CB 32.708 32.708 34.608 -1.900
RESID 10 (K): H 8.134 8.134 7.345 0.789
RESID 11 (K): N 121.835 121.835 123.216 -1.381
RESID 11 (K): HA 4.216 4.216 4.215 0.001
RESID 11 (K): C 176.659 176.659 175.793 0.866
RESID 11 (K): CA 56.667 56.667 60.511 -3.845
RESID 11 (K): CB 32.704 32.704 30.716 1.988
RESID 11 (K): H 8.248 8.248 7.216 1.032
RESID 12 (A): HA 4.289 4.289 4.314 -0.025
RESID 12 (A): C 177.932 177.932 178.941 -1.009
RESID 12 (A): CA 52.578 52.578 53.621 -1.043
RESID 12 (A): CB 19.255 19.255 18.209 1.046
RESID 13 (S): N 114.878 114.878 114.899 -0.021
RESID 13 (S): HA 4.437 4.437 4.368 0.069
RESID 13 (S): C 174.743 174.743 175.778 -1.035
RESID 13 (S): CA 58.371 58.371 58.725 -0.354
RESID 13 (S): CB 63.783 63.783 62.177 1.606
RESID 13 (S): H 8.236 8.236 7.411 0.825
RESID 14 (L): N 121.148 121.148 117.957 3.191
RESID 14 (L): HA 3.782 3.782 3.579 0.203
RESID 14 (L): C 179.161 179.161 177.760 1.401
RESID 14 (L): CA 57.467 57.467 56.406 1.061
RESID 14 (L): CB 41.541 41.541 41.281 0.260
RESID 14 (L): H 8.040 8.040 7.465 0.575
RESID 15 (K): N 123.130 123.130 118.172 4.958
RESID 15 (K): HA 4.237 4.237 4.050 0.187
RESID 15 (K): C 176.334 176.334 178.986 -2.652
RESID 15 (K): CA 56.543 56.543 58.123 -1.580
RESID 15 (K): CB 32.769 32.769 32.482 0.287
RESID 15 (K): H 8.219 8.219 7.797 0.422
RESID 16 (K): N 122.779 122.779 120.591 2.188
RESID 16 (K): HA 3.719 3.719 4.083 -0.364
RESID 16 (K): C 176.341 176.341 177.348 -1.007
RESID 16 (K): CA 55.883 55.883 59.224 -3.341
RESID 16 (K): CB 33.040 33.040 32.733 0.307
RESID 16 (K): H 8.256 8.256 7.744 0.512
RESID 17 (S): N 119.025 119.025 106.382 12.643
RESID 17 (S): HA 4.325 4.325 4.639 -0.314
RESID 17 (S): C 172.585 172.585 175.199 -2.614
RESID 17 (S): CA 55.976 55.976 57.512 -1.536
RESID 17 (S): CB 63.318 63.318 63.594 -0.277
RESID 17 (S): H 8.331 8.331 7.324 1.007
RESID 18 (P): N 103.076 103.076 109.969 -6.893
RESID 18 (P): HA 4.400 4.400 3.892 0.508
RESID 18 (P): C 176.036 176.036 175.122 0.914
RESID 18 (P): CA 63.136 63.136 64.111 -0.975
RESID 18 (P): H 8.817 8.817 7.303 1.514
RESID 19 (A): N 124.279 124.279 121.989 2.290
RESID 19 (A): HA 4.236 4.236 4.295 -0.059
RESID 19 (A): C 177.651 177.651 177.028 0.623
RESID 19 (A): CA 52.376 52.376 53.240 -0.865
RESID 19 (A): CB 19.176 19.176 19.246 -0.070
RESID 19 (A): H 8.269 8.269 7.285 0.984
RESID 20 (K): N 120.932 120.932 117.313 3.619
RESID 20 (K): HA 4.298 4.298 4.451 -0.153
RESID 20 (K): C 176.473 176.473 176.803 -0.330
RESID 20 (K): CA 56.169 56.169 56.990 -0.821
RESID 20 (K): CB 32.979 32.979 32.918 0.061
RESID 20 (K): H 8.248 8.248 7.449 0.799
RESID 21 (V): N 121.877 121.877 118.179 3.698
RESID 21 (V): HA 4.070 4.070 4.098 -0.028
RESID 21 (V): C 175.993 175.993 175.323 0.670
RESID 21 (V): CA 62.129 62.129 63.534 -1.405
RESID 21 (V): CB 32.790 32.790 31.521 1.269
RESID 21 (V): H 8.125 8.125 7.187 0.938
RESID 22 (Q): N 124.587 124.587 111.152 13.435
RESID 22 (Q): HA 4.369 4.369 4.629 -0.260
RESID 22 (Q): C 175.871 175.871 176.585 -0.714
RESID 22 (Q): CA 55.548 55.548 55.034 0.514
RESID 22 (Q): CB 29.585 29.585 29.816 -0.231
RESID 22 (Q): H 8.517 8.517 7.743 0.774
RESID 23 (S): N 117.746 117.746 117.554 0.192
RESID 23 (S): HA 4.396 4.396 4.313 0.083
RESID 23 (S): C 174.940 174.940 172.888 2.052
RESID 23 (S): CA 58.344 58.344 59.099 -0.754
RESID 23 (S): H 8.397 8.397 8.502 -0.105
RESID 24 (K): N 123.103 123.103 118.254 4.849
RESID 24 (K): HA 4.273 4.273 4.707 -0.434
RESID 24 (K): C 176.597 176.597 176.399 0.198
RESID 24 (K): CA 57.039 57.039 53.422 3.617
RESID 24 (K): CB 32.618 32.618 33.522 -0.904
RESID 24 (K): H 8.483 8.483 7.521 0.962
RESID 25 (D): N 119.685 119.685 127.602 -7.917
RESID 25 (D): HA 4.436 4.436 4.374 0.062
RESID 25 (D): C 176.404 176.404 177.871 -1.467
RESID 25 (D): CA 55.057 55.057 57.397 -2.340
RESID 25 (D): CB 40.908 40.908 40.959 -0.050
RESID 25 (D): H 8.314 8.314 9.134 -0.820
RESID 26 (R): N 120.347 120.347 119.267 1.080
RESID 26 (R): HA 4.200 4.200 4.101 0.099
RESID 26 (R): C 176.240 176.240 177.910 -1.670
RESID 26 (R): CA 56.717 56.717 58.951 -2.234
RESID 26 (R): CB 30.282 30.282 30.323 -0.041
RESID 26 (R): H 8.049 8.049 7.704 0.345
RESID 27 (D): N 120.620 120.620 119.335 1.285
RESID 27 (D): HA 4.591 4.591 4.310 0.281
RESID 27 (D): C 177.118 177.118 178.546 -1.428
RESID 27 (D): CA 54.541 54.541 56.240 -1.699
RESID 27 (D): CB 41.077 41.077 40.762 0.315
RESID 27 (D): H 8.126 8.126 7.698 0.428
RESID 28 (M): N 122.891 122.891 119.244 3.647
RESID 28 (M): HA 4.392 4.392 4.292 0.100
RESID 28 (M): C 178.263 178.263 177.199 1.064
RESID 28 (M): CA 56.829 56.829 57.104 -0.275
RESID 28 (M): H 8.607 8.607 8.081 0.526
RESID 29 (G): N 107.365 107.365 110.193 -2.828
RESID 29 (G): HA 4.361 4.361 4.576 -0.215
RESID 29 (G): C 175.260 175.260 177.033 -1.773
RESID 29 (G): CA 48.237 48.237 48.097 0.140
RESID 29 (G): CB 39.538 39.538 40.775 -1.237
RESID 29 (G): H 8.641 8.641 7.890 0.751
RESID 30 (A): N 123.752 123.752 122.929 0.823
RESID 30 (A): HA 3.971 3.971 4.186 -0.215
RESID 30 (A): C 180.548 180.548 179.782 0.766
RESID 30 (A): CA 54.957 54.957 54.026 0.931
RESID 30 (A): CB 18.068 18.068 18.060 0.008
RESID 30 (A): H 7.972 7.972 7.471 0.501
RESID 31 (A): N 121.802 121.802 122.265 -0.463
RESID 31 (A): HA 4.098 4.098 4.127 -0.029
RESID 31 (A): C 181.104 181.104 179.765 1.339
RESID 31 (A): CA 55.114 55.114 54.663 0.451
RESID 31 (A): CB 18.059 18.059 18.411 -0.352
RESID 31 (A): H 7.939 7.939 7.560 0.379
RESID 32 (L): N 119.688 119.688 122.322 -2.634
RESID 32 (L): HA 4.009 4.009 4.208 -0.199
RESID 32 (L): C 178.190 178.190 178.637 -0.447
RESID 32 (L): CA 57.940 57.940 59.754 -1.814
RESID 32 (L): CB 41.814 41.814 41.909 -0.095
RESID 32 (L): H 8.307 8.307 7.980 0.327
RESID 33 (R): N 116.246 116.246 119.329 -3.083
RESID 33 (R): HA 3.838 3.838 4.149 -0.311
RESID 33 (R): C 180.166 180.166 178.356 1.810
RESID 33 (R): CA 61.569 61.569 58.977 2.592
RESID 33 (R): CB 30.611 30.611 30.283 0.328
RESID 33 (R): H 8.423 8.423 7.660 0.763
RESID 34 (S): N 113.170 113.170 114.074 -0.904
RESID 34 (S): HA 4.252 4.252 4.436 -0.184
RESID 34 (S): C 176.666 176.666 176.536 0.130
RESID 34 (S): CA 61.557 61.557 61.107 0.450
RESID 34 (S): CB 62.846 62.846 62.345 0.501
RESID 34 (S): H 8.117 8.117 8.273 -0.156
RESID 35 (A): N 122.963 122.963 123.505 -0.542
RESID 35 (A): HA 3.933 3.933 4.141 -0.208
RESID 35 (A): C 178.921 178.921 179.131 -0.210
RESID 35 (A): CA 54.458 54.458 56.365 -1.907
RESID 35 (A): CB 17.949 17.949 18.951 -1.002
RESID 35 (A): H 7.705 7.705 7.598 0.107
RESID 36 (Y): N 112.831 112.831 119.908 -7.077
RESID 36 (Y): HA 3.929 3.929 4.628 -0.699
RESID 36 (Y): C 175.716 175.716 177.971 -2.255
RESID 36 (Y): CA 57.752 57.752 60.385 -2.633
RESID 36 (Y): CB 38.555 38.555 37.972 0.583
RESID 36 (Y): H 7.203 7.203 7.780 -0.577
RESID 37 (Q): N 121.418 121.418 120.598 0.820
RESID 37 (Q): HA 4.158 4.158 4.087 0.071
RESID 37 (Q): C 177.510 177.510 176.822 0.688
RESID 37 (Q): CA 58.648 58.648 58.125 0.523
RESID 37 (Q): CB 28.301 28.301 28.494 -0.193
RESID 37 (Q): H 7.208 7.208 7.876 -0.668
RESID 38 (K): N 117.107 117.107 117.861 -0.754
RESID 38 (K): HA 3.985 3.985 4.304 -0.319
RESID 38 (K): C 179.007 179.007 177.504 1.503
RESID 38 (K): CA 59.160 59.160 57.869 1.291
RESID 38 (K): CB 31.695 31.695 32.507 -0.812
RESID 38 (K): H 8.443 8.443 7.661 0.782
RESID 39 (T): N 113.151 113.151 109.318 3.833
RESID 39 (T): HA 3.800 3.800 4.549 -0.749
RESID 39 (T): C 175.621 175.621 176.483 -0.862
RESID 39 (T): CA 67.238 67.238 61.296 5.942
RESID 39 (T): CB 69.537 69.537 69.760 -0.222
RESID 39 (T): H 7.610 7.610 7.983 -0.373
RESID 40 (I): N 114.958 114.958 123.908 -8.950
RESID 40 (I): HA 3.749 3.749 3.817 -0.068
RESID 40 (I): C 176.415 176.415 176.540 -0.125
RESID 40 (I): CA 61.895 61.895 65.047 -3.152
RESID 40 (I): CB 36.414 36.414 37.323 -0.909
RESID 40 (I): H 7.132 7.132 7.728 -0.596
RESID 41 (E): N 118.462 118.462 117.533 0.929
RESID 41 (E): HA 4.127 4.127 4.597 -0.470
RESID 41 (E): C 176.616 176.616 175.302 1.314
RESID 41 (E): CA 56.205 56.205 56.454 -0.249
RESID 41 (E): CB 30.398 30.398 30.148 0.251
RESID 41 (E): H 7.117 7.117 8.144 -1.027
RESID 42 (E): N 120.052 120.052 119.099 0.953
RESID 42 (E): HA 4.138 4.138 4.950 -0.812
RESID 42 (E): C 176.811 176.811 173.995 2.816
RESID 42 (E): CA 56.154 56.154 55.758 0.396
RESID 42 (E): CB 30.896 30.896 29.801 1.095
RESID 42 (E): H 7.057 7.057 7.892 -0.835
RESID 43 (Q): HA 4.114 4.114 4.260 -0.146
RESID 43 (Q): C 176.198 176.198 175.829 0.369
RESID 43 (Q): CA 55.861 55.861 57.704 -1.843
RESID 43 (Q): CB 28.830 28.830 28.704 0.126
RESID 44 (V): N 126.691 126.691 115.720 10.971
RESID 44 (V): HA 3.938 3.938 3.916 0.022
RESID 44 (V): C 173.781 173.781 176.558 -2.777
RESID 44 (V): CA 61.374 61.374 63.765 -2.391
RESID 44 (V): CB 32.050 32.050 30.141 1.909
RESID 44 (V): H 8.584 8.584 8.584 0.000
RESID 45 (P): N 116.921 116.921 118.110 -1.189
RESID 45 (P): HA 4.329 4.329 4.372 -0.043
RESID 45 (P): C 177.782 177.782 177.515 0.267
RESID 45 (P): CA 63.158 63.158 63.591 -0.433
RESID 45 (P): CB 33.342 33.342 32.518 0.824
RESID 45 (P): H 8.033 8.033 7.736 0.297
RESID 46 (D): N 125.229 125.229 122.193 3.036
RESID 46 (D): HA 4.220 4.220 4.799 -0.579
RESID 46 (D): C 177.904 177.904 174.272 3.632
RESID 46 (D): CA 58.082 58.082 52.232 5.850
RESID 46 (D): CB 40.505 40.505 41.950 -1.446
RESID 46 (D): H 8.856 8.856 7.552 1.304
RESID 47 (E): HA 4.140 4.140 4.348 -0.208
RESID 47 (E): C 179.690 179.690 175.904 3.786
RESID 47 (E): CA 59.409 59.409 56.842 2.567
RESID 47 (E): CB 28.722 28.722 30.226 -1.504
RESID 48 (M): N 115.509 115.509 120.345 -4.836
RESID 48 (M): HA 4.040 4.040 4.774 -0.734
RESID 48 (M): C 177.155 177.155 175.290 1.865
RESID 48 (M): CA 59.219 59.219 55.431 3.788
RESID 48 (M): CB 31.918 31.918 32.875 -0.957
RESID 48 (M): H 7.424 7.424 8.757 -1.333
RESID 49 (L): N 120.007 120.007 118.367 1.640
RESID 49 (L): HA 3.883 3.883 4.425 -0.542
RESID 49 (L): C 179.486 179.486 176.476 3.010
RESID 49 (L): CA 57.948 57.948 54.856 3.092
RESID 49 (L): CB 40.524 40.524 42.737 -2.213
RESID 49 (L): H 7.509 7.509 8.056 -0.547
RESID 50 (D): N 118.443 118.443 119.447 -1.004
RESID 50 (D): HA 4.331 4.331 4.746 -0.415
RESID 50 (D): C 178.881 178.881 175.259 3.622
RESID 50 (D): CA 57.361 57.361 52.583 4.778
RESID 50 (D): CB 40.975 40.975 43.479 -2.504
RESID 50 (D): H 8.412 8.412 7.705 0.707
RESID 51 (L): N 118.483 118.483 122.960 -4.477
RESID 51 (L): HA 3.986 3.986 4.340 -0.354
RESID 51 (L): C 178.678 178.678 176.991 1.687
RESID 51 (L): CA 58.075 58.075 55.522 2.553
RESID 51 (L): CB 42.422 42.422 42.472 -0.050
RESID 51 (L): H 6.918 6.918 8.273 -1.355
RESID 52 (L): HA 3.876 3.876 4.337 -0.461
RESID 52 (L): C 180.304 180.304 175.390 4.914
RESID 52 (L): CA 58.043 58.043 56.003 2.040
RESID 52 (L): CB 40.890 40.890 42.340 -1.450
RESID 53 (N): N 117.281 117.281 113.251 4.030
RESID 53 (N): HA 4.434 4.434 4.562 -0.128
RESID 53 (N): C 177.479 177.479 176.327 1.152
RESID 53 (N): CA 55.288 55.288 53.854 1.434
RESID 53 (N): CB 37.923 37.923 38.796 -0.873
RESID 53 (N): H 8.103 8.103 7.829 0.274
RESID 54 (K): N 118.878 118.878 120.800 -1.922
RESID 54 (K): HA 4.198 4.198 4.209 -0.011
RESID 54 (K): C 177.907 177.907 177.754 0.153
RESID 54 (K): CA 57.932 57.932 58.645 -0.713
RESID 54 (K): CB 32.590 32.590 32.227 0.363
RESID 54 (K): H 7.549 7.549 7.247 0.302
RESID 55 (L): N 120.666 120.666 119.204 1.462
RESID 55 (L): HA 4.496 4.496 3.951 0.545
RESID 55 (L): C 176.584 176.584 177.910 -1.326
RESID 55 (L): CA 53.840 53.840 56.781 -2.941
RESID 55 (L): H 7.461 7.461 7.695 -0.234
RESID 56 (A): N 124.628 124.628 123.745 0.883
RESID 56 (A): HA 4.374 4.374 4.168 0.206
RESID 56 (A): C 177.003 177.003 179.907 -2.904
RESID 56 (A): CA 52.737 52.737 55.463 -2.726
RESID 56 (A): CB 18.967 18.967 18.334 0.633
RESID 56 (A): H 7.630 7.630 7.837 -0.207
RESID 57 (L): N 119.043 119.043 116.832 2.211
RESID 57 (L): HA 4.348 4.348 4.475 -0.127
RESID 57 (L): C 175.812 175.812 180.056 -4.244
RESID 57 (L): CA 55.147 55.147 54.811 0.336
RESID 57 (L): CB 42.248 42.248 40.847 1.401
RESID 57 (L): H 7.573 7.573 7.408 0.165
RESID 58 (E): N 120.784 120.784 119.428 1.356
RESID 58 (E): HA 4.431 4.431 4.098 0.333
RESID 58 (E): C 176.211 176.211 178.858 -2.647
RESID 58 (E): CA 55.288 55.288 58.580 -3.292
RESID 58 (E): CB 30.453 30.453 29.227 1.226
RESID 58 (E): H 8.292 8.292 7.803 0.489
RESID 59 (L): N 124.198 124.198 118.834 5.364
RESID 59 (L): HA 4.440 4.440 4.167 0.273
RESID 59 (L): C 176.758 176.758 178.762 -2.004
RESID 59 (L): CA 55.124 55.124 55.450 -0.326
RESID 59 (L): CB 42.304 42.304 40.939 1.365
RESID 59 (L): H 8.569 8.569 7.454 1.115
RESID 60 (V): N 122.364 122.364 122.022 0.342
RESID 60 (V): HA 4.429 4.429 4.003 0.426
RESID 60 (V): C 174.215 174.215 178.063 -3.848
RESID 60 (V): CA 59.799 59.799 65.527 -5.728
RESID 60 (V): CB 32.682 32.682 32.351 0.331
RESID 60 (V): H 8.087 8.087 7.759 0.328
RESID 61 (P): N 119.284 119.284 119.206 0.078
RESID 61 (P): HA 4.414 4.414 4.192 0.222
RESID 61 (P): C 178.983 178.983 178.635 0.348
RESID 61 (P): CA 63.324 63.324 65.972 -2.647
RESID 61 (P): CB 32.053 32.053 31.308 0.745
RESID 61 (P): H 8.786 8.786 8.561 0.225
RESID 62 (R): N 126.605 126.605 120.047 6.558
RESID 62 (R): HA 4.151 4.151 4.116 0.035
RESID 62 (R): C 181.116 181.116 177.788 3.328
RESID 62 (R): CA 57.397 57.397 57.977 -0.581
RESID 62 (R): H 7.951 7.951 7.735 0.216
RESID 63 (I): N 124.898 124.898 121.857 3.041
RESID 63 (I): HA 3.746 3.746 3.909 -0.163
RESID 63 (I): C 178.549 178.549 177.106 1.443
RESID 63 (I): CA 62.724 62.724 62.124 0.600
RESID 63 (I): CB 36.600 36.600 36.684 -0.084
RESID 63 (I): H 7.531 7.531 7.377 0.154
RESID 64 (W): N 122.035 122.035 121.840 0.195
RESID 64 (W): HA 3.448 3.448 3.740 -0.292
RESID 64 (W): C 178.053 178.053 177.631 0.422
RESID 64 (W): CA 60.765 60.765 61.366 -0.601
RESID 64 (W): CB 28.512 28.512 29.163 -0.651
RESID 64 (W): H 8.719 8.719 7.520 1.199
RESID 65 (A): N 119.840 119.840 120.047 -0.207
RESID 65 (A): HA 3.586 3.586 3.843 -0.257
RESID 65 (A): C 180.275 180.275 179.403 0.872
RESID 65 (A): CA 54.704 54.704 54.809 -0.105
RESID 65 (A): CB 18.102 18.102 18.011 0.091
RESID 65 (A): H 8.518 8.518 8.265 0.253
RESID 66 (S): N 111.793 111.793 114.205 -2.412
RESID 66 (S): HA 4.156 4.156 4.186 -0.030
RESID 66 (S): C 175.194 175.194 175.951 -0.757
RESID 66 (S): CA 60.077 60.077 60.193 -0.116
RESID 66 (S): CB 63.332 63.332 62.902 0.430
RESID 66 (S): H 7.435 7.435 7.537 -0.102
RESID 67 (A): N 123.331 123.331 122.383 0.948
RESID 67 (A): HA 4.158 4.158 4.323 -0.165
RESID 67 (A): C 177.940 177.940 177.784 0.156
RESID 67 (A): CA 53.136 53.136 53.994 -0.858
RESID 67 (A): CB 19.077 19.077 19.169 -0.092
RESID 67 (A): H 7.367 7.367 7.441 -0.074
RESID 68 (N): N 116.184 116.184 114.424 1.760
RESID 68 (N): HA 4.393 4.393 4.466 -0.073
RESID 68 (N): C 175.253 175.253 175.670 -0.417
RESID 68 (N): CA 53.533 53.533 54.439 -0.906
RESID 68 (N): CB 38.521 38.521 38.821 -0.300
RESID 68 (N): H 7.561 7.561 7.409 0.152
RESID 69 (A): N 123.512 123.512 120.513 2.999
RESID 69 (A): HA 4.110 4.110 4.343 -0.233
RESID 69 (A): C 177.945 177.945 177.162 0.783
RESID 69 (A): CA 53.558 53.558 53.238 0.320
RESID 69 (A): CB 18.899 18.899 18.903 -0.004
RESID 69 (A): H 7.717 7.717 7.363 0.354
RESID 70 (D): N 118.059 118.059 117.578 0.481
RESID 70 (D): HA 4.594 4.594 4.624 -0.030
RESID 70 (D): C 176.717 176.717 176.631 0.086
RESID 70 (D): CA 54.541 54.541 54.295 0.246
RESID 70 (D): CB 41.151 41.151 41.329 -0.178
RESID 70 (D): H 8.083 8.083 7.564 0.519
RESID 71 (G): N 108.461 108.461 107.633 0.828
RESID 71 (G): C 174.205 174.205 175.409 -1.204
RESID 71 (G): CA 45.419 45.419 45.704 -0.285
RESID 71 (G): H 7.943 7.943 8.240 -0.297
RESID 72 (E): N 120.519 120.519 120.139 0.380
RESID 72 (E): HA 4.296 4.296 4.039 0.257
RESID 72 (E): C 176.563 176.563 175.177 1.386
RESID 72 (E): CA 56.432 56.432 57.404 -0.972
RESID 72 (E): CB 30.443 30.443 29.872 0.571
RESID 72 (E): H 8.131 8.131 7.903 0.228
RESID 73 (A): N 125.291 125.291 119.873 5.418
RESID 73 (A): HA 4.297 4.297 4.639 -0.342
RESID 73 (A): C 177.768 177.768 175.364 2.404
RESID 73 (A): CA 52.609 52.609 52.290 0.319
RESID 73 (A): CB 19.015 19.015 21.233 -2.217
RESID 73 (A): H 8.251 8.251 7.256 0.995
RESID 74 (Q): N 119.622 119.622 119.916 -0.294
RESID 74 (Q): HA 4.409 4.409 4.542 -0.133
RESID 74 (Q): C 176.325 176.325 175.602 0.723
RESID 74 (Q): CA 55.800 55.800 55.624 0.176
RESID 74 (Q): CB 29.411 29.411 30.646 -1.235
RESID 74 (Q): H 8.353 8.353 8.633 -0.280
RESID 75 (T): N 115.042 115.042 113.910 1.132
RESID 75 (T): HA 4.411 4.411 4.595 -0.184
RESID 75 (T): C 174.499 174.499 173.039 1.460
RESID 75 (T): CA 61.662 61.662 60.791 0.871
RESID 75 (T): CB 69.929 69.929 69.655 0.274
RESID 75 (T): H 8.203 8.203 7.755 0.448
RESID 76 (S): N 117.951 117.951 114.612 3.339
RESID 76 (S): HA 4.471 4.471 5.148 -0.677
RESID 76 (S): C 174.494 174.494 172.779 1.715
RESID 76 (S): CA 58.361 58.361 56.892 1.469
RESID 76 (S): CB 63.915 63.915 65.923 -2.008
RESID 76 (S): H 8.351 8.351 8.291 0.060
RESID 77 (Q): N 122.561 122.561 118.328 4.233
RESID 77 (Q): HA 4.405 4.405 4.611 -0.206
RESID 77 (Q): C 175.964 175.964 174.327 1.637
RESID 77 (Q): CA 55.818 55.818 55.124 0.694
RESID 77 (Q): CB 29.414 29.414 32.458 -3.044
RESID 77 (Q): H 8.451 8.451 8.325 0.126
RESID 78 (S): N 116.941 116.941 115.621 1.320
RESID 78 (S): HA 4.471 4.471 4.611 -0.140
RESID 78 (S): C 174.388 174.388 173.858 0.530
RESID 78 (S): CA 58.309 58.309 57.975 0.334
RESID 78 (S): CB 64.014 64.014 63.249 0.765
RESID 78 (S): H 8.362 8.362 8.568 -0.206
RESID 79 (D): N 122.491 122.491 123.847 -1.356
RESID 79 (D): HA 4.632 4.632 4.557 0.075
RESID 79 (D): C 176.035 176.035 174.731 1.304
RESID 79 (D): CA 54.279 54.279 54.044 0.235
RESID 79 (D): CB 41.061 41.061 40.316 0.744
RESID 79 (D): H 8.372 8.372 8.210 0.162
RESID 80 (A): N 123.649 123.649 121.236 2.413
RESID 80 (A): HA 4.299 4.299 4.477 -0.178
RESID 80 (A): C 177.238 177.238 175.661 1.577
RESID 80 (A): CA 52.541 52.541 51.715 0.827
RESID 80 (A): CB 19.484 19.484 20.595 -1.111
RESID 80 (A): H 8.141 8.141 6.966 1.175
RESID 81 (E): N 119.246 119.246 117.397 1.849
RESID 81 (E): HA 4.383 4.383 4.379 0.004
RESID 81 (E): C 176.912 176.912 175.885 1.027
RESID 81 (E): CA 56.000 56.000 56.251 -0.251
RESID 81 (E): CB 31.218 31.218 30.940 0.278
RESID 81 (E): H 8.313 8.313 8.450 -0.137
RESID 82 (G): N 109.355 109.355 108.472 0.883
RESID 82 (G): C 175.179 175.179 174.331 0.848
RESID 82 (G): CA 45.641 45.641 45.527 0.114
RESID 82 (G): H 8.424 8.424 8.240 0.184
RESID 83 (T): N 114.452 114.452 112.250 2.202
RESID 83 (T): HA 4.066 4.066 4.524 -0.458
RESID 83 (T): C 176.124 176.124 174.784 1.340
RESID 83 (T): CA 63.998 63.998 63.295 0.702
RESID 83 (T): CB 69.002 69.002 69.823 -0.821
RESID 83 (T): H 8.272 8.272 8.067 0.205
RESID 84 (E): N 122.854 122.854 119.548 3.306
RESID 84 (E): HA 3.920 3.920 4.487 -0.567
RESID 84 (E): C 177.003 177.003 177.320 -0.317
RESID 84 (E): CA 58.507 58.507 56.576 1.931
RESID 84 (E): CB 28.843 28.843 30.733 -1.890
RESID 84 (E): H 8.680 8.680 8.119 0.561
RESID 85 (A): N 121.628 121.628 124.079 -2.451
RESID 85 (A): HA 3.972 3.972 4.209 -0.237
RESID 85 (A): C 179.960 179.960 179.168 0.792
RESID 85 (A): CA 54.795 54.795 54.565 0.230
RESID 85 (A): CB 18.426 18.426 18.463 -0.037
RESID 85 (A): H 7.790 7.790 8.362 -0.572
RESID 86 (V): N 118.470 118.470 118.287 0.183
RESID 86 (V): HA 3.707 3.707 3.851 -0.144
RESID 86 (V): C 177.659 177.659 176.174 1.485
RESID 86 (V): CA 65.410 65.410 64.437 0.973
RESID 86 (V): CB 31.753 31.753 31.690 0.063
RESID 86 (V): H 7.721 7.721 8.095 -0.374
RESID 87 (A): N 122.747 122.747 119.054 3.693
RESID 87 (A): HA 3.999 3.999 4.494 -0.495
RESID 87 (A): C 179.414 179.414 178.116 1.298
RESID 87 (A): CA 55.075 55.075 53.495 1.580
RESID 87 (A): CB 18.109 18.109 19.050 -0.942
RESID 87 (A): H 7.864 7.864 7.473 0.391
RESID 88 (R): N 116.481 116.481 117.746 -1.265
RESID 88 (R): HA 4.022 4.022 4.477 -0.455
RESID 88 (R): C 178.564 178.564 176.854 1.710
RESID 88 (R): CA 58.902 58.902 56.810 2.092
RESID 88 (R): CB 30.143 30.143 30.394 -0.251
RESID 88 (R): H 8.294 8.294 7.742 0.552
RESID 89 (A): N 121.255 121.255 121.194 0.061
RESID 89 (A): HA 4.159 4.159 4.242 -0.083
RESID 89 (A): C 179.693 179.693 178.410 1.283
RESID 89 (A): CA 54.490 54.490 53.621 0.869
RESID 89 (A): CB 18.279 18.279 18.956 -0.677
RESID 89 (A): H 7.863 7.863 8.326 -0.463
RESID 90 (R): N 116.570 116.570 113.656 2.914
RESID 90 (R): HA 4.152 4.152 4.496 -0.344
RESID 90 (R): C 178.476 178.476 174.736 3.740
RESID 90 (R): CA 58.249 58.249 56.400 1.849
RESID 90 (R): CB 29.557 29.557 31.829 -2.272
RESID 90 (R): H 7.869 7.869 7.809 0.060
RESID 91 (L): N 118.295 118.295 117.637 0.658
RESID 91 (L): HA 4.213 4.213 4.672 -0.459
RESID 91 (L): C 179.399 179.399 177.193 2.206
RESID 91 (L): CA 57.384 57.384 53.950 3.434
RESID 91 (L): CB 42.139 42.139 40.712 1.427
RESID 91 (L): H 8.051 8.051 7.892 0.159
RESID 92 (A): N 120.491 120.491 122.852 -2.361
RESID 92 (A): HA 4.088 4.088 4.188 -0.100
RESID 92 (A): C 178.190 178.190 178.012 0.178
RESID 92 (A): CA 54.269 54.269 54.182 0.087
RESID 92 (A): CB 18.855 18.855 18.076 0.779
RESID 92 (A): H 7.931 7.931 8.350 -0.419
RESID 93 (R): N 114.593 114.593 115.538 -0.945
RESID 93 (R): HA 4.304 4.304 4.523 -0.219
RESID 93 (R): CA 56.024 56.024 55.462 0.562
RESID 93 (R): CB 30.506 30.506 30.592 -0.086
RESID 93 (R): H 7.448 7.448 8.069 -0.621
RESID 94 (M): N 118.509 118.509 121.528 -3.019
RESID 94 (M): HA 4.553 4.553 4.509 0.044
RESID 94 (M): C 176.559 176.559 175.457 1.102
RESID 94 (M): CA 55.393 55.393 55.481 -0.088
RESID 94 (M): CB 34.235 34.235 33.853 0.382
RESID 94 (M): H 7.392 7.392 7.832 -0.440
RESID 95 (T): N 114.581 114.581 119.653 -5.072
RESID 95 (T): HA 4.539 4.539 4.559 -0.020
RESID 95 (T): C 173.772 173.772 174.308 -0.536
RESID 95 (T): CA 60.392 60.392 60.204 0.188
RESID 95 (T): CB 68.067 68.067 68.831 -0.764
RESID 95 (T): H 8.707 8.707 8.374 0.333
RESID 96 (P): HA 4.588 4.588 4.478 0.110
RESID 96 (P): CA 66.116 66.116 64.573 1.543
RESID 96 (P): CB 32.251 32.251 32.020 0.231
RESID 97 (L): N 117.653 117.653 118.656 -1.003
RESID 97 (L): HA 4.179 4.179 4.690 -0.511
RESID 97 (L): C 178.696 178.696 178.535 0.161
RESID 97 (L): CA 58.228 58.228 56.735 1.493
RESID 97 (L): CB 42.118 42.118 42.334 -0.215
RESID 97 (L): H 8.446 8.446 7.771 0.675
RESID 98 (S): N 115.237 115.237 116.373 -1.136
RESID 98 (S): HA 4.063 4.063 4.199 -0.136
RESID 98 (S): C 177.476 177.476 176.373 1.103
RESID 98 (S): CA 62.594 62.594 61.744 0.850
RESID 98 (S): CB 62.761 62.761 62.898 -0.136
RESID 98 (S): H 7.606 7.606 8.271 -0.665
RESID 100 (Q): N 116.092 116.092 116.168 -0.076
RESID 100 (Q): HA 3.894 3.894 4.124 -0.230
RESID 100 (Q): C 177.312 177.312 176.967 0.345
RESID 100 (Q): CA 59.961 59.961 57.716 2.245
RESID 100 (Q): CB 30.287 30.287 27.770 2.517
RESID 100 (Q): H 8.114 8.114 8.378 -0.264
RESID 101 (A): N 119.600 119.600 122.242 -2.642
RESID 101 (A): HA 3.717 3.717 4.038 -0.321
RESID 101 (A): C 179.839 179.839 179.911 -0.072
RESID 101 (A): CA 56.245 56.245 54.560 1.685
RESID 101 (A): CB 19.015 19.015 18.557 0.458
RESID 101 (A): H 8.219 8.219 7.494 0.725
RESID 102 (L): N 118.335 118.335 120.454 -2.119
RESID 102 (L): HA 3.992 3.992 4.081 -0.089
RESID 102 (L): C 177.775 177.775 177.866 -0.091
RESID 102 (L): CA 58.090 58.090 57.399 0.691
RESID 102 (L): CB 41.880 41.880 42.276 -0.396
RESID 102 (L): H 8.467 8.467 7.407 1.060
RESID 103 (L): N 116.545 116.545 114.418 2.127
RESID 103 (L): HA 4.022 4.022 4.103 -0.081
RESID 103 (L): C 180.134 180.134 176.890 3.244
RESID 103 (L): CA 58.211 58.211 55.838 2.373
RESID 103 (L): CB 42.174 42.174 41.147 1.027
RESID 103 (L): H 8.661 8.661 7.335 1.326
RESID 104 (L): N 117.610 117.610 116.159 1.451
RESID 104 (L): HA 3.895 3.895 4.312 -0.417
RESID 104 (L): C 177.169 177.169 176.137 1.032
RESID 104 (L): CA 57.934 57.934 54.454 3.480
RESID 104 (L): CB 42.610 42.610 43.439 -0.829
RESID 104 (L): H 9.043 9.043 7.158 1.885
RESID 105 (T): N 105.604 105.604 108.044 -2.440
RESID 105 (T): HA 4.932 4.932 4.524 0.408
RESID 105 (T): C 176.239 176.239 174.649 1.590
RESID 105 (T): CA 61.398 61.398 61.852 -0.454
RESID 105 (T): CB 69.252 69.252 70.276 -1.024
RESID 105 (T): H 7.253 7.253 7.370 -0.117
RESID 106 (A): N 124.411 124.411 122.734 1.677
RESID 106 (A): HA 4.268 4.268 4.575 -0.307
RESID 106 (A): C 177.922 177.922 176.990 0.932
RESID 106 (A): CA 54.531 54.531 53.460 1.071
RESID 106 (A): CB 18.565 18.565 19.532 -0.967
RESID 106 (A): H 8.555 8.555 7.863 0.692
RESID 107 (M): N 114.098 114.098 116.555 -2.457
RESID 107 (M): HA 4.277 4.277 4.410 -0.133
RESID 107 (M): C 177.201 177.201 175.664 1.537
RESID 107 (M): CA 58.804 58.804 56.098 2.706
RESID 107 (M): CB 34.074 34.074 33.587 0.487
RESID 107 (M): H 7.167 7.167 7.774 -0.607
RESID 108 (E): N 112.646 112.646 118.799 -6.153
RESID 108 (E): HA 3.882 3.882 4.119 -0.237
RESID 108 (E): C 177.508 177.508 176.218 1.290
RESID 108 (E): CA 56.268 56.268 56.066 0.202
RESID 108 (E): CB 30.219 30.219 30.081 0.138
RESID 108 (E): H 8.292 8.292 7.904 0.388
RESID 109 (G): N 104.766 104.766 109.000 -4.234
RESID 109 (G): CA 46.196 46.196 45.887 0.309
RESID 109 (G): H 6.709 6.709 8.295 -1.586
RESID 110 (F): N 119.474 119.474 119.104 0.370
RESID 110 (F): HA 4.531 4.531 4.366 0.165
RESID 110 (F): C 176.324 176.324 176.632 -0.308
RESID 110 (F): CA 59.275 59.275 56.671 2.604
RESID 110 (F): CB 38.296 38.296 38.826 -0.530
RESID 110 (F): H 8.304 8.304 7.739 0.565
RESID 111 (S): N 118.645 118.645 117.480 1.165
RESID 111 (S): HA 4.524 4.524 4.590 -0.066
RESID 111 (S): CA 55.986 55.986 56.134 -0.148
RESID 111 (S): CB 62.544 62.544 64.151 -1.607
RESID 111 (S): H 9.382 9.382 8.688 0.694
RESID 112 (P): HA 3.998 3.998 4.397 -0.399
RESID 112 (P): CA 66.492 66.492 64.616 1.876
RESID 112 (P): CB 31.558 31.558 31.887 -0.329
RESID 113 (E): N 115.662 115.662 118.968 -3.306
RESID 113 (E): HA 4.083 4.083 4.152 -0.069
RESID 113 (E): C 179.203 179.203 178.583 0.620
RESID 113 (E): CA 59.923 59.923 59.349 0.574
RESID 113 (E): CB 28.823 28.823 29.371 -0.548
RESID 113 (E): H 8.779 8.779 7.750 1.029
RESID 114 (D): N 123.512 123.512 119.607 3.905
RESID 114 (D): HA 4.423 4.423 4.595 -0.172
RESID 114 (D): CA 56.877 56.877 56.717 0.160
RESID 114 (D): CB 40.109 40.109 40.592 -0.483
RESID 114 (D): H 7.846 7.846 7.663 0.183
RESID 115 (A): N 121.791 121.791 121.775 0.016
RESID 115 (A): HA 3.646 3.646 4.306 -0.660
RESID 115 (A): C 178.162 178.162 178.602 -0.440
RESID 115 (A): CA 55.078 55.078 54.684 0.393
RESID 115 (A): CB 17.851 17.851 18.432 -0.581
RESID 115 (A): H 8.922 8.922 8.160 0.762
RESID 116 (A): N 120.275 120.275 120.246 0.029
RESID 116 (A): HA 3.610 3.610 4.122 -0.512
RESID 116 (A): C 179.685 179.685 178.843 0.842
RESID 116 (A): CA 55.636 55.636 54.482 1.154
RESID 116 (A): CB 18.007 18.007 18.917 -0.910
RESID 116 (A): H 8.399 8.399 7.526 0.873
RESID 117 (Y): N 118.295 118.295 119.987 -1.692
RESID 117 (Y): HA 4.186 4.186 4.340 -0.154
RESID 117 (Y): C 177.179 177.179 177.354 -0.175
RESID 117 (Y): CA 59.929 59.929 60.728 -0.799
RESID 117 (Y): CB 37.733 37.733 38.745 -1.012
RESID 117 (Y): H 7.168 7.168 7.672 -0.504
RESID 118 (L): N 117.458 117.458 118.268 -0.810
RESID 118 (L): HA 3.589 3.589 4.178 -0.589
RESID 118 (L): C 178.388 178.388 176.422 1.966
RESID 118 (L): CA 57.680 57.680 55.620 2.059
RESID 118 (L): CB 42.281 42.281 42.674 -0.393
RESID 118 (L): H 7.595 7.595 7.625 -0.030
RESID 119 (I): N 111.908 111.908 111.585 0.323
RESID 119 (I): HA 4.159 4.159 4.415 -0.256
RESID 119 (I): C 174.157 174.157 175.356 -1.199
RESID 119 (I): CA 61.204 61.204 60.687 0.517
RESID 119 (I): CB 38.122 38.122 39.514 -1.393
RESID 119 (I): H 7.964 7.964 7.280 0.684
RESID 120 (E): N 118.108 118.108 117.695 0.413
RESID 120 (E): HA 3.791 3.791 3.996 -0.205
RESID 120 (E): C 175.575 175.575 175.155 0.420
RESID 120 (E): CA 57.315 57.315 57.423 -0.108
RESID 120 (E): CB 26.716 26.716 27.402 -0.686
RESID 120 (E): H 7.710 7.710 8.246 -0.536
RESID 121 (V): N 110.769 110.769 111.988 -1.219
RESID 121 (V): HA 4.674 4.674 4.430 0.244
RESID 121 (V): C 174.543 174.543 174.102 0.441
RESID 121 (V): CA 58.523 58.523 59.270 -0.747
RESID 121 (V): CB 34.907 34.907 35.199 -0.292
RESID 121 (V): H 7.638 7.638 8.220 -0.582
RESID 122 (D): N 118.514 118.514 118.566 -0.052
RESID 122 (D): HA 4.715 4.715 4.848 -0.133
RESID 122 (D): C 178.242 178.242 177.205 1.037
RESID 122 (D): CA 54.115 54.115 53.730 0.386
RESID 122 (D): CB 42.831 42.831 42.831 0.000
RESID 122 (D): H 8.439 8.439 8.297 0.142
RESID 123 (T): N 118.509 118.509 116.369 2.140
RESID 123 (T): HA 3.587 3.587 4.220 -0.633
RESID 123 (T): C 176.517 176.517 176.615 -0.098
RESID 123 (T): CA 67.116 67.116 66.458 0.658
RESID 123 (T): CB 68.163 68.163 68.937 -0.774
RESID 123 (T): H 8.475 8.475 8.465 0.010
RESID 124 (S): N 115.600 115.600 114.582 1.018
RESID 124 (S): HA 4.191 4.191 4.611 -0.420
RESID 124 (S): C 176.250 176.250 176.607 -0.357
RESID 124 (S): CA 61.223 61.223 60.321 0.902
RESID 124 (S): CB 62.415 62.415 63.086 -0.671
RESID 124 (S): H 8.469 8.469 8.343 0.126
RESID 125 (E): N 122.460 122.460 122.534 -0.074
RESID 125 (E): HA 4.258 4.258 4.221 0.037
RESID 125 (E): C 178.344 178.344 178.644 -0.300
RESID 125 (E): CA 58.119 58.119 58.669 -0.550
RESID 125 (E): CB 29.569 29.569 29.363 0.206
RESID 125 (E): H 7.658 7.658 7.689 -0.031
RESID 126 (V): N 119.223 119.223 119.386 -0.163
RESID 126 (V): HA 3.328 3.328 3.663 -0.335
RESID 126 (V): C 177.025 177.025 178.073 -1.048
RESID 126 (V): CA 67.909 67.909 66.056 1.853
RESID 126 (V): CB 31.310 31.310 30.704 0.606
RESID 126 (V): H 7.615 7.615 7.568 0.047
RESID 127 (E): N 116.926 116.926 119.694 -2.768
RESID 127 (E): HA 4.002 4.002 3.972 0.030
RESID 127 (E): C 179.487 179.487 179.033 0.454
RESID 127 (E): CA 59.853 59.853 60.188 -0.334
RESID 127 (E): CB 29.248 29.248 29.387 -0.140
RESID 127 (E): H 7.890 7.890 7.738 0.152
RESID 128 (T): N 116.864 116.864 117.249 -0.385
RESID 128 (T): HA 3.939 3.939 4.150 -0.211
RESID 128 (T): C 176.124 176.124 176.567 -0.443
RESID 128 (T): CA 66.483 66.483 66.849 -0.366
RESID 128 (T): CB 68.625 68.625 68.584 0.041
RESID 128 (T): H 7.698 7.698 7.598 0.100
RESID 129 (L): N 122.842 122.842 122.220 0.622
RESID 129 (L): HA 4.022 4.022 4.229 -0.207
RESID 129 (L): CA 57.996 57.996 58.121 -0.125
RESID 129 (L): CB 42.173 42.173 41.623 0.549
RESID 129 (L): H 8.439 8.439 8.215 0.224
RESID 130 (V): N 119.665 119.665 114.547 5.118
RESID 130 (V): HA 3.473 3.473 3.996 -0.523
RESID 130 (V): C 177.491 177.491 177.591 -0.100
RESID 130 (V): CA 67.591 67.591 65.214 2.377
RESID 130 (V): CB 31.490 31.490 31.052 0.438
RESID 130 (V): H 8.448 8.448 8.040 0.408
RESID 131 (T): N 116.355 116.355 118.202 -1.847
RESID 131 (T): HA 3.839 3.839 4.018 -0.179
RESID 131 (T): CA 67.282 67.282 67.608 -0.326
RESID 131 (T): CB 68.490 68.490 68.494 -0.004
RESID 131 (T): H 8.180 8.180 7.600 0.580
RESID 132 (E): N 121.882 121.882 120.728 1.154
RESID 132 (E): HA 4.086 4.086 4.080 0.006
RESID 132 (E): C 177.003 177.003 178.181 -1.178
RESID 132 (E): CA 59.452 59.452 58.802 0.650
RESID 132 (E): CB 29.247 29.247 29.412 -0.165
RESID 132 (E): H 8.317 8.317 8.098 0.219
RESID 133 (A): N 123.361 123.361 122.645 0.716
RESID 133 (A): HA 4.179 4.179 4.204 -0.025
RESID 133 (A): C 180.131 180.131 179.712 0.419
RESID 133 (A): CA 55.354 55.354 55.052 0.302
RESID 133 (A): CB 19.886 19.886 18.507 1.379
RESID 133 (A): H 8.125 8.125 7.558 0.567
RESID 134 (L): N 116.750 116.750 116.005 0.745
RESID 134 (L): HA 3.998 3.998 4.140 -0.142
RESID 134 (L): C 179.663 179.663 178.360 1.303
RESID 134 (L): CA 57.583 57.583 57.648 -0.065
RESID 134 (L): CB 41.334 41.334 40.872 0.462
RESID 134 (L): H 8.497 8.497 8.007 0.490
RESID 135 (A): N 122.299 122.299 122.977 -0.678
RESID 135 (A): HA 4.207 4.207 4.117 0.090
RESID 135 (A): C 180.454 180.454 179.769 0.685
RESID 135 (A): CA 54.831 54.831 55.141 -0.310
RESID 135 (A): CB 17.922 17.922 18.161 -0.239
RESID 135 (A): H 8.027 8.027 7.667 0.360
RESID 136 (E): N 119.193 119.193 117.189 2.004
RESID 136 (E): HA 4.184 4.184 4.132 0.052
RESID 136 (E): C 179.003 179.003 178.552 0.451
RESID 136 (E): CA 58.546 58.546 58.358 0.188
RESID 136 (E): CB 29.330 29.330 29.319 0.011
RESID 136 (E): H 7.943 7.943 7.808 0.135
RESID 137 (I): N 119.392 119.392 120.554 -1.162
RESID 137 (I): HA 3.712 3.712 3.815 -0.103
RESID 137 (I): C 177.681 177.681 177.872 -0.191
RESID 137 (I): CA 64.879 64.879 63.552 1.327
RESID 137 (I): CB 37.929 37.929 37.726 0.203
RESID 137 (I): H 7.908 7.908 7.425 0.483
RESID 139 (K): N 119.181 119.181 117.260 1.921
RESID 139 (K): HA 4.028 4.028 4.132 -0.104
RESID 139 (K): C 178.523 178.523 177.178 1.345
RESID 139 (K): CA 58.839 58.839 58.415 0.424
RESID 139 (K): CB 32.704 32.704 33.257 -0.553
RESID 139 (K): H 7.849 7.849 7.662 0.187
RESID 140 (Q): N 118.425 118.425 111.397 7.028
RESID 140 (Q): HA 4.223 4.223 4.549 -0.326
RESID 140 (Q): C 176.396 176.396 176.035 0.361
RESID 140 (Q): CA 57.173 57.173 56.209 0.964
RESID 140 (Q): CB 29.214 29.214 31.185 -1.971
RESID 140 (Q): H 8.051 8.051 7.730 0.321
RESID 141 (T): N 114.618 114.618 114.691 -0.073
RESID 141 (T): HA 4.102 4.102 3.842 0.260
RESID 141 (T): C 175.531 175.531 174.176 1.355
RESID 141 (T): CA 64.179 64.179 64.557 -0.378
RESID 141 (T): CB 69.315 69.315 67.792 1.523
RESID 141 (T): H 8.129 8.129 8.466 -0.337
RESID 142 (R): N 121.998 121.998 117.149 4.849
RESID 142 (R): HA 4.210 4.210 4.399 -0.189
RESID 142 (R): C 176.918 176.918 176.046 0.872
RESID 142 (R): CA 57.224 57.224 55.822 1.402
RESID 142 (R): CB 30.317 30.317 30.996 -0.679
RESID 142 (R): H 8.087 8.087 7.984 0.103
RESID 143 (A): N 122.684 122.684 121.723 0.961
RESID 143 (A): HA 4.207 4.207 4.256 -0.049
RESID 143 (A): C 178.376 178.376 177.217 1.159
RESID 143 (A): CA 53.303 53.303 53.673 -0.370
RESID 143 (A): CB 18.612 18.612 16.899 1.713
RESID 143 (A): H 7.923 7.923 8.408 -0.485
RESID 144 (L): N 119.264 119.264 118.344 0.920
RESID 144 (L): HA 4.234 4.234 4.226 0.008
RESID 144 (L): C 177.683 177.683 176.833 0.850
RESID 144 (L): CA 55.597 55.597 55.244 0.353
RESID 144 (L): CB 42.169 42.169 40.041 2.128
RESID 144 (L): H 7.876 7.876 8.065 -0.189
RESID 145 (E): N 119.841 119.841 118.112 1.729
RESID 145 (E): HA 4.213 4.213 4.593 -0.380
RESID 145 (E): C 176.378 176.378 174.380 1.998
RESID 145 (E): CA 56.713 56.713 55.120 1.593
RESID 145 (E): CB 30.119 30.119 32.782 -2.663
RESID 145 (E): H 8.010 8.010 7.824 0.186
RESID 146 (L): N 121.776 121.776 115.867 5.909
RESID 146 (L): HA 4.297 4.297 4.779 -0.482
RESID 146 (L): C 176.918 176.918 174.811 2.107
RESID 146 (L): CA 55.151 55.151 54.201 0.950
RESID 146 (L): CB 42.301 42.301 43.755 -1.454
RESID 146 (L): H 7.962 7.962 8.186 -0.224
RESID 147 (V): N 121.369 121.369 119.936 1.433
RESID 147 (V): HA 4.353 4.353 4.550 -0.197
RESID 147 (V): C 174.160 174.160 174.188 -0.028
RESID 147 (V): CA 59.838 59.838 61.073 -1.235
RESID 147 (V): CB 32.598 32.598 33.965 -1.367
RESID 147 (V): H 7.815 7.815 8.562 -0.747
RESID 148 (P): HA 4.376 4.376 4.291 0.085
RESID 148 (P): CA 63.103 63.103 63.515 -0.412
RESID 148 (P): CB 32.014 32.014 31.953 0.061
RESID 149 (R): N 121.846 121.846 118.886 2.960
RESID 149 (R): HA 4.378 4.378 4.003 0.375
RESID 149 (R): C 176.995 176.995 175.328 1.667
RESID 149 (R): CA 56.347 56.347 56.730 -0.383
RESID 149 (R): CB 30.784 30.784 30.111 0.673
RESID 149 (R): H 8.445 8.445 8.002 0.443
RESID 150 (G): N 109.882 109.882 106.112 3.770
RESID 150 (G): C 174.014 174.014 172.857 1.157
RESID 150 (G): CA 45.088 45.088 45.155 -0.067
RESID 150 (G): H 8.439 8.439 7.980 0.459
RESID 151 (S): N 115.455 115.455 113.590 1.865
RESID 151 (S): HA 4.454 4.454 4.307 0.147
RESID 151 (S): C 174.617 174.617 174.283 0.334
RESID 151 (S): CA 58.269 58.269 57.674 0.595
RESID 151 (S): CB 63.863 63.863 64.605 -0.742
RESID 151 (S): H 8.149 8.149 8.333 -0.184
RESID 152 (H): N 121.149 121.149 117.798 3.351
RESID 152 (H): HA 4.065 4.065 4.391 -0.326
RESID 152 (H): C 175.965 175.965 174.432 1.533
RESID 152 (H): CA 62.285 62.285 57.513 4.772
RESID 152 (H): CB 32.655 32.655 27.920 4.735
RESID 152 (H): H 8.099 8.099 8.402 -0.303
RESID 153 (H): N 123.763 123.763 116.397 7.366
RESID 153 (H): HA 4.524 4.524 4.946 -0.422
RESID 153 (H): C 176.028 176.028 173.301 2.727
RESID 153 (H): CA 56.388 56.388 55.336 1.052
RESID 153 (H): CB 30.514 30.514 32.008 -1.494
RESID 153 (H): H 8.348 8.348 7.403 0.945
N HA C CA CB H
RESID 4 (L): 6.352 0.571 ----- -3.798 ----- -0.430
RESID 5 (P): 0.007 0.039 1.924 -0.815 0.493 -0.232
RESID 6 (G): 4.599 -0.381 0.109 0.639 -1.049 0.581
RESID 7 (N): 1.769 -0.396 -1.169 -0.208 -1.210 0.534
RESID 8 (K): 0.688 -0.201 0.929 -4.108 2.571 -0.120
RESID 9 (D): ----- 0.220 1.449 -0.960 1.047 -----
RESID 10 (K): 7.471 0.671 0.686 2.410 -1.900 0.789
RESID 11 (K): -1.381 0.001 0.866 -3.845 1.988 1.032
RESID 12 (A): ----- -0.025 -1.009 -1.043 1.046 -----
RESID 13 (S): -0.021 0.069 -1.035 -0.354 1.606 0.825
RESID 14 (L): 3.191 0.203 1.401 1.061 0.260 0.575
RESID 15 (K): 4.958 0.187 -2.652 -1.580 0.287 0.422
RESID 16 (K): 2.188 -0.364 -1.007 -3.341 0.307 0.512
RESID 17 (S): 12.643 -0.314 -2.614 -1.536 -0.277 1.007
RESID 18 (P): -6.893 0.508 0.914 -0.975 ----- 1.514
RESID 19 (A): 2.290 -0.059 0.623 -0.865 -0.070 0.984
RESID 20 (K): 3.619 -0.153 -0.330 -0.821 0.061 0.799
RESID 21 (V): 3.698 -0.028 0.670 -1.405 1.269 0.938
RESID 22 (Q): 13.435 -0.260 -0.714 0.514 -0.231 0.774
RESID 23 (S): 0.192 0.083 2.052 -0.754 ----- -0.105
RESID 24 (K): 4.849 -0.434 0.198 3.617 -0.904 0.962
RESID 25 (D): -7.917 0.062 -1.467 -2.340 -0.050 -0.820
RESID 26 (R): 1.080 0.099 -1.670 -2.234 -0.041 0.345
RESID 27 (D): 1.285 0.281 -1.428 -1.699 0.315 0.428
RESID 28 (M): 3.647 0.100 1.064 -0.275 ----- 0.526
RESID 29 (G): -2.828 -0.215 -1.773 0.140 -1.237 0.751
RESID 30 (A): 0.823 -0.215 0.766 0.931 0.008 0.501
RESID 31 (A): -0.463 -0.029 1.339 0.451 -0.352 0.379
RESID 32 (L): -2.634 -0.199 -0.447 -1.814 -0.095 0.327
RESID 33 (R): -3.083 -0.311 1.810 2.592 0.328 0.763
RESID 34 (S): -0.904 -0.184 0.130 0.450 0.501 -0.156
RESID 35 (A): -0.542 -0.208 -0.210 -1.907 -1.002 0.107
RESID 36 (Y): -7.077 -0.699 -2.255 -2.633 0.583 -0.577
RESID 37 (Q): 0.820 0.071 0.688 0.523 -0.193 -0.668
RESID 38 (K): -0.754 -0.319 1.503 1.291 -0.812 0.782
RESID 39 (T): 3.833 -0.749 -0.862 5.942 -0.222 -0.373
RESID 40 (I): -8.950 -0.068 -0.125 -3.152 -0.909 -0.596
RESID 41 (E): 0.929 -0.470 1.314 -0.249 0.251 -1.027
RESID 42 (E): 0.953 -0.812 2.816 0.396 1.095 -0.835
RESID 43 (Q): ----- -0.146 0.369 -1.843 0.126 -----
RESID 44 (V): 10.971 0.022 -2.777 -2.391 1.909 0.000
RESID 45 (P): -1.189 -0.043 0.267 -0.433 0.824 0.297
RESID 46 (D): 3.036 -0.579 3.632 5.850 -1.446 1.304
RESID 47 (E): ----- -0.208 3.786 2.567 -1.504 -----
RESID 48 (M): -4.836 -0.734 1.865 3.788 -0.957 -1.333
RESID 49 (L): 1.640 -0.542 3.010 3.092 -2.213 -0.547
RESID 50 (D): -1.004 -0.415 3.622 4.778 -2.504 0.707
RESID 51 (L): -4.477 -0.354 1.687 2.553 -0.050 -1.355
RESID 52 (L): ----- -0.461 4.914 2.040 -1.450 -----
RESID 53 (N): 4.030 -0.128 1.152 1.434 -0.873 0.274
RESID 54 (K): -1.922 -0.011 0.153 -0.713 0.363 0.302
RESID 55 (L): 1.462 0.545 -1.326 -2.941 ----- -0.234
RESID 56 (A): 0.883 0.206 -2.904 -2.726 0.633 -0.207
RESID 57 (L): 2.211 -0.127 -4.244 0.336 1.401 0.165
RESID 58 (E): 1.356 0.333 -2.647 -3.292 1.226 0.489
RESID 59 (L): 5.364 0.273 -2.004 -0.326 1.365 1.115
RESID 60 (V): 0.342 0.426 -3.848 -5.728 0.331 0.328
RESID 61 (P): 0.078 0.222 0.348 -2.647 0.745 0.225
RESID 62 (R): 6.558 0.035 3.328 -0.581 ----- 0.216
RESID 63 (I): 3.041 -0.163 1.443 0.600 -0.084 0.154
RESID 64 (W): 0.195 -0.292 0.422 -0.601 -0.651 1.199
RESID 65 (A): -0.207 -0.257 0.872 -0.105 0.091 0.253
RESID 66 (S): -2.412 -0.030 -0.757 -0.116 0.430 -0.102
RESID 67 (A): 0.948 -0.165 0.156 -0.858 -0.092 -0.074
RESID 68 (N): 1.760 -0.073 -0.417 -0.906 -0.300 0.152
RESID 69 (A): 2.999 -0.233 0.783 0.320 -0.004 0.354
RESID 70 (D): 0.481 -0.030 0.086 0.246 -0.178 0.519
RESID 71 (G): 0.828 ----- -1.204 -0.285 ----- -0.297
RESID 72 (E): 0.380 0.257 1.386 -0.972 0.571 0.228
RESID 73 (A): 5.418 -0.342 2.404 0.319 -2.217 0.995
RESID 74 (Q): -0.294 -0.133 0.723 0.176 -1.235 -0.280
RESID 75 (T): 1.132 -0.184 1.460 0.871 0.274 0.448
RESID 76 (S): 3.339 -0.677 1.715 1.469 -2.008 0.060
RESID 77 (Q): 4.233 -0.206 1.637 0.694 -3.044 0.126
RESID 78 (S): 1.320 -0.140 0.530 0.334 0.765 -0.206
RESID 79 (D): -1.356 0.075 1.304 0.235 0.744 0.162
RESID 80 (A): 2.413 -0.178 1.577 0.827 -1.111 1.175
RESID 81 (E): 1.849 0.004 1.027 -0.251 0.278 -0.137
RESID 82 (G): 0.883 ----- 0.848 0.114 ----- 0.184
RESID 83 (T): 2.202 -0.458 1.340 0.702 -0.821 0.205
RESID 84 (E): 3.306 -0.567 -0.317 1.931 -1.890 0.561
RESID 85 (A): -2.451 -0.237 0.792 0.230 -0.037 -0.572
RESID 86 (V): 0.183 -0.144 1.485 0.973 0.063 -0.374
RESID 87 (A): 3.693 -0.495 1.298 1.580 -0.942 0.391
RESID 88 (R): -1.265 -0.455 1.710 2.092 -0.251 0.552
RESID 89 (A): 0.061 -0.083 1.283 0.869 -0.677 -0.463
RESID 90 (R): 2.914 -0.344 3.740 1.849 -2.272 0.060
RESID 91 (L): 0.658 -0.459 2.206 3.434 1.427 0.159
RESID 92 (A): -2.361 -0.100 0.178 0.087 0.779 -0.419
RESID 93 (R): -0.945 -0.219 ----- 0.562 -0.086 -0.621
RESID 94 (M): -3.019 0.044 1.102 -0.088 0.382 -0.440
RESID 95 (T): -5.072 -0.020 -0.536 0.188 -0.764 0.333
RESID 96 (P): ----- 0.110 ----- 1.543 0.231 -----
RESID 97 (L): -1.003 -0.511 0.161 1.493 -0.215 0.675
RESID 98 (S): -1.136 -0.136 1.103 0.850 -0.136 -0.665
RESID 100 (Q): -0.076 -0.230 0.345 2.245 2.517 -0.264
RESID 101 (A): -2.642 -0.321 -0.072 1.685 0.458 0.725
RESID 102 (L): -2.119 -0.089 -0.091 0.691 -0.396 1.060
RESID 103 (L): 2.127 -0.081 3.244 2.373 1.027 1.326
RESID 104 (L): 1.451 -0.417 1.032 3.480 -0.829 1.885
RESID 105 (T): -2.440 0.408 1.590 -0.454 -1.024 -0.117
RESID 106 (A): 1.677 -0.307 0.932 1.071 -0.967 0.692
RESID 107 (M): -2.457 -0.133 1.537 2.706 0.487 -0.607
RESID 108 (E): -6.153 -0.237 1.290 0.202 0.138 0.388
RESID 109 (G): -4.234 ----- ----- 0.309 ----- -1.586
RESID 110 (F): 0.370 0.165 -0.308 2.604 -0.530 0.565
RESID 111 (S): 1.165 -0.066 ----- -0.148 -1.607 0.694
RESID 112 (P): ----- -0.399 ----- 1.876 -0.329 -----
RESID 113 (E): -3.306 -0.069 0.620 0.574 -0.548 1.029
RESID 114 (D): 3.905 -0.172 ----- 0.160 -0.483 0.183
RESID 115 (A): 0.016 -0.660 -0.440 0.393 -0.581 0.762
RESID 116 (A): 0.029 -0.512 0.842 1.154 -0.910 0.873
RESID 117 (Y): -1.692 -0.154 -0.175 -0.799 -1.012 -0.504
RESID 118 (L): -0.810 -0.589 1.966 2.059 -0.393 -0.030
RESID 119 (I): 0.323 -0.256 -1.199 0.517 -1.393 0.684
RESID 120 (E): 0.413 -0.205 0.420 -0.108 -0.686 -0.536
RESID 121 (V): -1.219 0.244 0.441 -0.747 -0.292 -0.582
RESID 122 (D): -0.052 -0.133 1.037 0.386 0.000 0.142
RESID 123 (T): 2.140 -0.633 -0.098 0.658 -0.774 0.010
RESID 124 (S): 1.018 -0.420 -0.357 0.902 -0.671 0.126
RESID 125 (E): -0.074 0.037 -0.300 -0.550 0.206 -0.031
RESID 126 (V): -0.163 -0.335 -1.048 1.853 0.606 0.047
RESID 127 (E): -2.768 0.030 0.454 -0.334 -0.140 0.152
RESID 128 (T): -0.385 -0.211 -0.443 -0.366 0.041 0.100
RESID 129 (L): 0.622 -0.207 ----- -0.125 0.549 0.224
RESID 130 (V): 5.118 -0.523 -0.100 2.377 0.438 0.408
RESID 131 (T): -1.847 -0.179 ----- -0.326 -0.004 0.580
RESID 132 (E): 1.154 0.006 -1.178 0.650 -0.165 0.219
RESID 133 (A): 0.716 -0.025 0.419 0.302 1.379 0.567
RESID 134 (L): 0.745 -0.142 1.303 -0.065 0.462 0.490
RESID 135 (A): -0.678 0.090 0.685 -0.310 -0.239 0.360
RESID 136 (E): 2.004 0.052 0.451 0.188 0.011 0.135
RESID 137 (I): -1.162 -0.103 -0.191 1.327 0.203 0.483
RESID 139 (K): 1.921 -0.104 1.345 0.424 -0.553 0.187
RESID 140 (Q): 7.028 -0.326 0.361 0.964 -1.971 0.321
RESID 141 (T): -0.073 0.260 1.355 -0.378 1.523 -0.337
RESID 142 (R): 4.849 -0.189 0.872 1.402 -0.679 0.103
RESID 143 (A): 0.961 -0.049 1.159 -0.370 1.713 -0.485
RESID 144 (L): 0.920 0.008 0.850 0.353 2.128 -0.189
RESID 145 (E): 1.729 -0.380 1.998 1.593 -2.663 0.186
RESID 146 (L): 5.909 -0.482 2.107 0.950 -1.454 -0.224
RESID 147 (V): 1.433 -0.197 -0.028 -1.235 -1.367 -0.747
RESID 148 (P): ----- 0.085 ----- -0.412 0.061 -----
RESID 149 (R): 2.960 0.375 1.667 -0.383 0.673 0.443
RESID 150 (G): 3.770 ----- 1.157 -0.067 ----- 0.459
RESID 151 (S): 1.865 0.147 0.334 0.595 -0.742 -0.184
RESID 152 (H): 3.351 -0.326 1.533 4.772 4.735 -0.303
RESID 153 (H): 7.366 -0.422 2.727 1.052 -1.494 0.945
DATA CS_STAT_INFO N RMS: 3.450 ppm Count: 190 Average Difference: -0.506 +/- 3.421 ppm
DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 218 Average Difference: 0.139 +/- 0.300 ppm
DATA CS_STAT_INFO C RMS: 1.499 ppm Count: 181 Average Difference: -0.502 +/- 1.416 ppm
DATA CS_STAT_INFO CA RMS: 1.776 ppm Count: 208 Average Difference: -0.445 +/- 1.724 ppm
DATA CS_STAT_INFO CB RMS: 1.038 ppm Count: 189 Average Difference: 0.058 +/- 1.040 ppm
DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 190 Average Difference: -0.209 +/- 0.574 ppm
############################################################################
For conformer 5:
Atom Original Corrected SPARTA Difference
RESID 3 (D): N 122.013 122.013 120.725 1.288
RESID 3 (D): HA 4.586 4.586 4.791 -0.205
RESID 3 (D): C 175.426 175.426 177.813 -2.387
RESID 3 (D): CA 53.846 53.846 55.749 -1.903
RESID 3 (D): CB 41.124 41.124 40.295 0.829
RESID 3 (D): H 8.360 8.360 8.206 0.154
RESID 4 (L): N 123.673 123.673 121.105 2.568
RESID 4 (L): HA 4.593 4.593 3.948 0.645
RESID 4 (L): CA 52.936 52.936 56.583 -3.647
RESID 4 (L): H 8.107 8.107 8.566 -0.459
RESID 5 (P): N 118.346 118.346 118.411 -0.065
RESID 5 (P): HA 4.367 4.367 4.243 0.124
RESID 5 (P): C 178.736 178.736 176.773 1.963
RESID 5 (P): CA 63.531 63.531 64.447 -0.916
RESID 5 (P): CB 31.807 31.807 31.571 0.236
RESID 5 (P): H 7.472 7.472 7.821 -0.349
RESID 6 (G): N 108.470 108.470 104.187 4.283
RESID 6 (G): HA 4.164 4.164 4.610 -0.446
RESID 6 (G): C 174.204 174.204 174.698 -0.494
RESID 6 (G): CA 45.368 45.368 44.899 0.469
RESID 6 (G): CB 29.312 29.312 31.063 -1.751
RESID 6 (G): H 8.412 8.412 8.023 0.389
RESID 7 (N): N 118.687 118.687 116.692 1.995
RESID 7 (N): HA 4.655 4.655 4.985 -0.330
RESID 7 (N): C 175.692 175.692 175.805 -0.113
RESID 7 (N): CA 53.475 53.475 53.534 -0.059
RESID 7 (N): CB 38.900 38.900 39.947 -1.047
RESID 7 (N): H 8.173 8.173 7.798 0.375
RESID 8 (K): N 121.405 121.405 119.379 2.026
RESID 8 (K): HA 3.962 3.962 4.301 -0.339
RESID 8 (K): C 176.401 176.401 176.340 0.061
RESID 8 (K): CA 56.785 56.785 60.427 -3.642
RESID 8 (K): CB 32.645 32.645 30.340 2.305
RESID 8 (K): H 8.279 8.279 8.066 0.213
RESID 9 (D): HA 4.546 4.546 4.473 0.073
RESID 9 (D): C 176.380 176.380 175.130 1.250
RESID 9 (D): CA 54.393 54.393 55.035 -0.642
RESID 9 (D): CB 41.121 41.121 40.198 0.923
RESID 10 (K): N 121.832 121.832 115.371 6.461
RESID 10 (K): HA 4.234 4.234 4.176 0.058
RESID 10 (K): C 176.819 176.819 177.109 -0.290
RESID 10 (K): CA 56.434 56.434 54.244 2.190
RESID 10 (K): CB 32.708 32.708 32.816 -0.108
RESID 10 (K): H 8.134 8.134 7.290 0.844
RESID 11 (K): N 121.835 121.835 123.793 -1.958
RESID 11 (K): HA 4.216 4.216 4.279 -0.063
RESID 11 (K): C 176.659 176.659 176.084 0.575
RESID 11 (K): CA 56.667 56.667 60.440 -3.773
RESID 11 (K): CB 32.704 32.704 31.006 1.698
RESID 11 (K): H 8.248 8.248 7.460 0.788
RESID 12 (A): HA 4.289 4.289 4.372 -0.083
RESID 12 (A): C 177.932 177.932 178.645 -0.713
RESID 12 (A): CA 52.578 52.578 53.386 -0.808
RESID 12 (A): CB 19.255 19.255 18.210 1.045
RESID 13 (S): N 114.878 114.878 113.959 0.919
RESID 13 (S): HA 4.437 4.437 4.319 0.118
RESID 13 (S): C 174.743 174.743 176.053 -1.310
RESID 13 (S): CA 58.371 58.371 60.460 -2.089
RESID 13 (S): CB 63.783 63.783 62.622 1.161
RESID 13 (S): H 8.236 8.236 8.234 0.002
RESID 14 (L): N 121.148 121.148 117.786 3.362
RESID 14 (L): HA 3.782 3.782 3.385 0.397
RESID 14 (L): C 179.161 179.161 177.443 1.718
RESID 14 (L): CA 57.467 57.467 56.613 0.854
RESID 14 (L): CB 41.541 41.541 40.923 0.618
RESID 14 (L): H 8.040 8.040 7.538 0.502
RESID 15 (K): N 123.130 123.130 118.040 5.090
RESID 15 (K): HA 4.237 4.237 4.154 0.083
RESID 15 (K): C 176.334 176.334 178.977 -2.643
RESID 15 (K): CA 56.543 56.543 58.075 -1.532
RESID 15 (K): CB 32.769 32.769 32.585 0.184
RESID 15 (K): H 8.219 8.219 7.958 0.261
RESID 16 (K): N 122.779 122.779 120.247 2.532
RESID 16 (K): HA 3.719 3.719 3.971 -0.252
RESID 16 (K): C 176.341 176.341 177.234 -0.893
RESID 16 (K): CA 55.883 55.883 58.929 -3.046
RESID 16 (K): CB 33.040 33.040 32.253 0.787
RESID 16 (K): H 8.256 8.256 8.051 0.205
RESID 17 (S): N 119.025 119.025 107.592 11.433
RESID 17 (S): HA 4.325 4.325 4.595 -0.270
RESID 17 (S): C 172.585 172.585 174.230 -1.645
RESID 17 (S): CA 55.976 55.976 57.045 -1.069
RESID 17 (S): CB 63.318 63.318 64.138 -0.820
RESID 17 (S): H 8.331 8.331 7.288 1.043
RESID 18 (P): N 103.076 103.076 108.991 -5.915
RESID 18 (P): HA 4.400 4.400 3.953 0.447
RESID 18 (P): C 176.036 176.036 175.268 0.768
RESID 18 (P): CA 63.136 63.136 63.821 -0.685
RESID 18 (P): H 8.817 8.817 7.142 1.675
RESID 19 (A): N 124.279 124.279 123.083 1.196
RESID 19 (A): HA 4.236 4.236 4.080 0.156
RESID 19 (A): C 177.651 177.651 178.607 -0.956
RESID 19 (A): CA 52.376 52.376 54.888 -2.512
RESID 19 (A): CB 19.176 19.176 19.005 0.171
RESID 19 (A): H 8.269 8.269 7.431 0.838
RESID 20 (K): N 120.932 120.932 118.031 2.901
RESID 20 (K): HA 4.298 4.298 4.266 0.032
RESID 20 (K): C 176.473 176.473 177.649 -1.176
RESID 20 (K): CA 56.169 56.169 58.149 -1.980
RESID 20 (K): CB 32.979 32.979 31.622 1.357
RESID 20 (K): H 8.248 8.248 8.404 -0.156
RESID 21 (V): N 121.877 121.877 116.201 5.676
RESID 21 (V): HA 4.070 4.070 4.011 0.059
RESID 21 (V): C 175.993 175.993 175.455 0.538
RESID 21 (V): CA 62.129 62.129 63.501 -1.372
RESID 21 (V): CB 32.790 32.790 31.182 1.608
RESID 21 (V): H 8.125 8.125 7.542 0.583
RESID 22 (Q): N 124.587 124.587 115.837 8.750
RESID 22 (Q): HA 4.369 4.369 4.750 -0.381
RESID 22 (Q): C 175.871 175.871 176.443 -0.572
RESID 22 (Q): CA 55.548 55.548 55.444 0.104
RESID 22 (Q): CB 29.585 29.585 30.004 -0.419
RESID 22 (Q): H 8.517 8.517 7.450 1.067
RESID 23 (S): N 117.746 117.746 118.336 -0.590
RESID 23 (S): HA 4.396 4.396 4.160 0.236
RESID 23 (S): C 174.940 174.940 173.555 1.385
RESID 23 (S): CA 58.344 58.344 59.099 -0.755
RESID 23 (S): H 8.397 8.397 8.143 0.254
RESID 24 (K): N 123.103 123.103 120.048 3.055
RESID 24 (K): HA 4.273 4.273 4.508 -0.235
RESID 24 (K): C 176.597 176.597 176.376 0.221
RESID 24 (K): CA 57.039 57.039 55.145 1.894
RESID 24 (K): CB 32.618 32.618 34.516 -1.898
RESID 24 (K): H 8.483 8.483 7.692 0.791
RESID 25 (D): N 119.685 119.685 126.320 -6.635
RESID 25 (D): HA 4.436 4.436 4.253 0.183
RESID 25 (D): C 176.404 176.404 177.856 -1.452
RESID 25 (D): CA 55.057 55.057 57.624 -2.567
RESID 25 (D): CB 40.908 40.908 40.687 0.221
RESID 25 (D): H 8.314 8.314 9.063 -0.749
RESID 26 (R): N 120.347 120.347 119.678 0.669
RESID 26 (R): HA 4.200 4.200 4.068 0.132
RESID 26 (R): C 176.240 176.240 178.253 -2.013
RESID 26 (R): CA 56.717 56.717 58.989 -2.272
RESID 26 (R): CB 30.282 30.282 29.831 0.451
RESID 26 (R): H 8.049 8.049 8.428 -0.379
RESID 27 (D): N 120.620 120.620 119.308 1.312
RESID 27 (D): HA 4.591 4.591 4.221 0.370
RESID 27 (D): C 177.118 177.118 178.096 -0.978
RESID 27 (D): CA 54.541 54.541 55.943 -1.402
RESID 27 (D): CB 41.077 41.077 40.397 0.680
RESID 27 (D): H 8.126 8.126 7.719 0.407
RESID 28 (M): N 122.891 122.891 119.778 3.113
RESID 28 (M): HA 4.392 4.392 4.157 0.235
RESID 28 (M): C 178.263 178.263 177.191 1.072
RESID 28 (M): CA 56.829 56.829 57.283 -0.454
RESID 28 (M): H 8.607 8.607 8.233 0.374
RESID 29 (G): N 107.365 107.365 109.483 -2.118
RESID 29 (G): HA 4.361 4.361 4.459 -0.098
RESID 29 (G): C 175.260 175.260 176.559 -1.299
RESID 29 (G): CA 48.237 48.237 48.324 -0.087
RESID 29 (G): CB 39.538 39.538 41.084 -1.546
RESID 29 (G): H 8.641 8.641 8.005 0.636
RESID 30 (A): N 123.752 123.752 122.636 1.116
RESID 30 (A): HA 3.971 3.971 4.020 -0.049
RESID 30 (A): C 180.548 180.548 180.042 0.506
RESID 30 (A): CA 54.957 54.957 54.778 0.179
RESID 30 (A): CB 18.068 18.068 18.608 -0.540
RESID 30 (A): H 7.972 7.972 7.162 0.810
RESID 31 (A): N 121.802 121.802 121.062 0.740
RESID 31 (A): HA 4.098 4.098 4.027 0.071
RESID 31 (A): C 181.104 181.104 180.302 0.802
RESID 31 (A): CA 55.114 55.114 54.281 0.834
RESID 31 (A): CB 18.059 18.059 18.026 0.033
RESID 31 (A): H 7.939 7.939 8.003 -0.064
RESID 32 (L): N 119.688 119.688 121.897 -2.209
RESID 32 (L): HA 4.009 4.009 4.102 -0.093
RESID 32 (L): C 178.190 178.190 178.684 -0.494
RESID 32 (L): CA 57.940 57.940 59.747 -1.807
RESID 32 (L): CB 41.814 41.814 41.832 -0.018
RESID 32 (L): H 8.307 8.307 7.880 0.427
RESID 33 (R): N 116.246 116.246 119.294 -3.048
RESID 33 (R): HA 3.838 3.838 4.116 -0.278
RESID 33 (R): C 180.166 180.166 178.369 1.797
RESID 33 (R): CA 61.569 61.569 58.904 2.666
RESID 33 (R): CB 30.611 30.611 30.279 0.333
RESID 33 (R): H 8.423 8.423 7.608 0.815
RESID 34 (S): N 113.170 113.170 114.463 -1.293
RESID 34 (S): HA 4.252 4.252 4.387 -0.135
RESID 34 (S): C 176.666 176.666 176.540 0.126
RESID 34 (S): CA 61.557 61.557 61.232 0.325
RESID 34 (S): CB 62.846 62.846 62.310 0.536
RESID 34 (S): H 8.117 8.117 8.415 -0.298
RESID 35 (A): N 122.963 122.963 122.399 0.564
RESID 35 (A): HA 3.933 3.933 4.079 -0.146
RESID 35 (A): C 178.921 178.921 178.631 0.290
RESID 35 (A): CA 54.458 54.458 55.918 -1.460
RESID 35 (A): CB 17.949 17.949 18.971 -1.022
RESID 35 (A): H 7.705 7.705 7.630 0.075
RESID 36 (Y): N 112.831 112.831 121.028 -8.197
RESID 36 (Y): HA 3.929 3.929 4.455 -0.526
RESID 36 (Y): C 175.716 175.716 177.806 -2.090
RESID 36 (Y): CA 57.752 57.752 60.456 -2.704
RESID 36 (Y): CB 38.555 38.555 38.057 0.498
RESID 36 (Y): H 7.203 7.203 7.629 -0.426
RESID 37 (Q): N 121.418 121.418 120.079 1.339
RESID 37 (Q): HA 4.158 4.158 4.059 0.099
RESID 37 (Q): C 177.510 177.510 176.737 0.773
RESID 37 (Q): CA 58.648 58.648 58.007 0.641
RESID 37 (Q): CB 28.301 28.301 28.515 -0.214
RESID 37 (Q): H 7.208 7.208 8.132 -0.924
RESID 38 (K): N 117.107 117.107 117.121 -0.014
RESID 38 (K): HA 3.985 3.985 4.327 -0.342
RESID 38 (K): C 179.007 179.007 177.104 1.903
RESID 38 (K): CA 59.160 59.160 57.813 1.347
RESID 38 (K): CB 31.695 31.695 32.638 -0.943
RESID 38 (K): H 8.443 8.443 7.673 0.770
RESID 39 (T): N 113.151 113.151 110.484 2.667
RESID 39 (T): HA 3.800 3.800 4.455 -0.655
RESID 39 (T): C 175.621 175.621 176.421 -0.800
RESID 39 (T): CA 67.238 67.238 62.809 4.429
RESID 39 (T): CB 69.537 69.537 70.947 -1.410
RESID 39 (T): H 7.610 7.610 7.869 -0.259
RESID 40 (I): N 114.958 114.958 120.109 -5.151
RESID 40 (I): HA 3.749 3.749 3.892 -0.143
RESID 40 (I): C 176.415 176.415 176.121 0.294
RESID 40 (I): CA 61.895 61.895 64.078 -2.183
RESID 40 (I): CB 36.414 36.414 37.590 -1.176
RESID 40 (I): H 7.132 7.132 7.790 -0.658
RESID 41 (E): N 118.462 118.462 118.404 0.058
RESID 41 (E): HA 4.127 4.127 4.575 -0.448
RESID 41 (E): C 176.616 176.616 175.335 1.281
RESID 41 (E): CA 56.205 56.205 56.162 0.043
RESID 41 (E): CB 30.398 30.398 30.125 0.273
RESID 41 (E): H 7.117 7.117 8.096 -0.979
RESID 42 (E): N 120.052 120.052 119.211 0.841
RESID 42 (E): HA 4.138 4.138 4.730 -0.592
RESID 42 (E): C 176.811 176.811 173.958 2.853
RESID 42 (E): CA 56.154 56.154 55.926 0.228
RESID 42 (E): CB 30.896 30.896 29.359 1.537
RESID 42 (E): H 7.057 7.057 7.945 -0.888
RESID 43 (Q): HA 4.114 4.114 4.339 -0.225
RESID 43 (Q): C 176.198 176.198 176.323 -0.125
RESID 43 (Q): CA 55.861 55.861 57.056 -1.194
RESID 43 (Q): CB 28.830 28.830 28.844 -0.014
RESID 44 (V): N 126.691 126.691 118.282 8.409
RESID 44 (V): HA 3.938 3.938 4.036 -0.098
RESID 44 (V): C 173.781 173.781 176.970 -3.189
RESID 44 (V): CA 61.374 61.374 64.004 -2.631
RESID 44 (V): CB 32.050 32.050 31.601 0.449
RESID 44 (V): H 8.584 8.584 8.404 0.180
RESID 45 (P): N 116.921 116.921 117.425 -0.504
RESID 45 (P): HA 4.329 4.329 4.410 -0.081
RESID 45 (P): C 177.782 177.782 176.829 0.953
RESID 45 (P): CA 63.158 63.158 63.326 -0.168
RESID 45 (P): CB 33.342 33.342 32.738 0.604
RESID 45 (P): H 8.033 8.033 7.794 0.239
RESID 46 (D): N 125.229 125.229 121.417 3.812
RESID 46 (D): HA 4.220 4.220 5.086 -0.866
RESID 46 (D): C 177.904 177.904 173.251 4.653
RESID 46 (D): CA 58.082 58.082 50.376 7.706
RESID 46 (D): CB 40.505 40.505 42.952 -2.447
RESID 46 (D): H 8.856 8.856 7.566 1.290
RESID 47 (E): HA 4.140 4.140 4.564 -0.424
RESID 47 (E): C 179.690 179.690 175.611 4.079
RESID 47 (E): CA 59.409 59.409 56.176 3.233
RESID 47 (E): CB 28.722 28.722 31.282 -2.560
RESID 48 (M): N 115.509 115.509 116.599 -1.090
RESID 48 (M): HA 4.040 4.040 4.500 -0.460
RESID 48 (M): C 177.155 177.155 175.933 1.222
RESID 48 (M): CA 59.219 59.219 54.849 4.370
RESID 48 (M): CB 31.918 31.918 32.752 -0.834
RESID 48 (M): H 7.424 7.424 8.354 -0.930
RESID 49 (L): N 120.007 120.007 120.965 -0.958
RESID 49 (L): HA 3.883 3.883 4.231 -0.348
RESID 49 (L): C 179.486 179.486 175.990 3.496
RESID 49 (L): CA 57.948 57.948 55.844 2.104
RESID 49 (L): CB 40.524 40.524 41.919 -1.395
RESID 49 (L): H 7.509 7.509 7.992 -0.483
RESID 50 (D): N 118.443 118.443 114.326 4.117
RESID 50 (D): HA 4.331 4.331 4.886 -0.555
RESID 50 (D): C 178.881 178.881 174.953 3.928
RESID 50 (D): CA 57.361 57.361 50.958 6.403
RESID 50 (D): CB 40.975 40.975 43.804 -2.829
RESID 50 (D): H 8.412 8.412 7.347 1.065
RESID 51 (L): N 118.483 118.483 121.625 -3.142
RESID 51 (L): HA 3.986 3.986 4.470 -0.484
RESID 51 (L): C 178.678 178.678 176.576 2.102
RESID 51 (L): CA 58.075 58.075 54.752 3.323
RESID 51 (L): CB 42.422 42.422 42.513 -0.091
RESID 51 (L): H 6.918 6.918 8.288 -1.370
RESID 52 (L): HA 3.876 3.876 4.308 -0.432
RESID 52 (L): C 180.304 180.304 175.314 4.990
RESID 52 (L): CA 58.043 58.043 55.955 2.088
RESID 52 (L): CB 40.890 40.890 42.279 -1.389
RESID 53 (N): N 117.281 117.281 112.290 4.991
RESID 53 (N): HA 4.434 4.434 4.878 -0.444
RESID 53 (N): C 177.479 177.479 176.341 1.138
RESID 53 (N): CA 55.288 55.288 53.310 1.978
RESID 53 (N): CB 37.923 37.923 39.311 -1.388
RESID 53 (N): H 8.103 8.103 7.919 0.184
RESID 54 (K): N 118.878 118.878 121.371 -2.493
RESID 54 (K): HA 4.198 4.198 4.135 0.063
RESID 54 (K): C 177.907 177.907 177.713 0.194
RESID 54 (K): CA 57.932 57.932 58.703 -0.771
RESID 54 (K): CB 32.590 32.590 32.473 0.117
RESID 54 (K): H 7.549 7.549 7.595 -0.046
RESID 55 (L): N 120.666 120.666 119.422 1.244
RESID 55 (L): HA 4.496 4.496 3.973 0.523
RESID 55 (L): C 176.584 176.584 178.238 -1.654
RESID 55 (L): CA 53.840 53.840 56.835 -2.995
RESID 55 (L): H 7.461 7.461 7.602 -0.141
RESID 56 (A): N 124.628 124.628 123.971 0.657
RESID 56 (A): HA 4.374 4.374 4.368 0.006
RESID 56 (A): C 177.003 177.003 179.916 -2.913
RESID 56 (A): CA 52.737 52.737 55.410 -2.673
RESID 56 (A): CB 18.967 18.967 18.470 0.497
RESID 56 (A): H 7.630 7.630 7.815 -0.185
RESID 57 (L): N 119.043 119.043 118.555 0.488
RESID 57 (L): HA 4.348 4.348 4.428 -0.080
RESID 57 (L): C 175.812 175.812 179.843 -4.031
RESID 57 (L): CA 55.147 55.147 57.455 -2.308
RESID 57 (L): CB 42.248 42.248 41.718 0.530
RESID 57 (L): H 7.573 7.573 7.889 -0.316
RESID 58 (E): N 120.784 120.784 119.094 1.690
RESID 58 (E): HA 4.431 4.431 4.010 0.421
RESID 58 (E): C 176.211 176.211 178.987 -2.776
RESID 58 (E): CA 55.288 55.288 59.021 -3.733
RESID 58 (E): CB 30.453 30.453 29.370 1.083
RESID 58 (E): H 8.292 8.292 8.091 0.201
RESID 59 (L): N 124.198 124.198 118.772 5.426
RESID 59 (L): HA 4.440 4.440 4.286 0.154
RESID 59 (L): C 176.758 176.758 179.237 -2.479
RESID 59 (L): CA 55.124 55.124 56.145 -1.021
RESID 59 (L): CB 42.304 42.304 41.439 0.865
RESID 59 (L): H 8.569 8.569 7.817 0.752
RESID 60 (V): N 122.364 122.364 121.977 0.387
RESID 60 (V): HA 4.429 4.429 4.038 0.391
RESID 60 (V): C 174.215 174.215 178.027 -3.812
RESID 60 (V): CA 59.799 59.799 65.149 -5.350
RESID 60 (V): CB 32.682 32.682 32.048 0.634
RESID 60 (V): H 8.087 8.087 7.731 0.356
RESID 61 (P): N 119.284 119.284 119.637 -0.353
RESID 61 (P): HA 4.414 4.414 4.203 0.211
RESID 61 (P): C 178.983 178.983 178.613 0.370
RESID 61 (P): CA 63.324 63.324 65.838 -2.514
RESID 61 (P): CB 32.053 32.053 31.083 0.970
RESID 61 (P): H 8.786 8.786 8.534 0.252
RESID 62 (R): N 126.605 126.605 119.860 6.745
RESID 62 (R): HA 4.151 4.151 4.125 0.026
RESID 62 (R): C 181.116 181.116 177.627 3.489
RESID 62 (R): CA 57.397 57.397 57.960 -0.563
RESID 62 (R): H 7.951 7.951 7.668 0.283
RESID 63 (I): N 124.898 124.898 121.683 3.215
RESID 63 (I): HA 3.746 3.746 3.898 -0.152
RESID 63 (I): C 178.549 178.549 177.019 1.530
RESID 63 (I): CA 62.724 62.724 61.709 1.016
RESID 63 (I): CB 36.600 36.600 36.608 -0.008
RESID 63 (I): H 7.531 7.531 7.360 0.171
RESID 64 (W): N 122.035 122.035 121.864 0.171
RESID 64 (W): HA 3.448 3.448 3.604 -0.156
RESID 64 (W): C 178.053 178.053 177.508 0.545
RESID 64 (W): CA 60.765 60.765 61.351 -0.586
RESID 64 (W): CB 28.512 28.512 28.998 -0.486
RESID 64 (W): H 8.719 8.719 7.548 1.171
RESID 65 (A): N 119.840 119.840 120.033 -0.193
RESID 65 (A): HA 3.586 3.586 3.741 -0.155
RESID 65 (A): C 180.275 180.275 179.429 0.846
RESID 65 (A): CA 54.704 54.704 54.807 -0.103
RESID 65 (A): CB 18.102 18.102 17.893 0.209
RESID 65 (A): H 8.518 8.518 8.130 0.388
RESID 66 (S): N 111.793 111.793 114.027 -2.234
RESID 66 (S): HA 4.156 4.156 4.184 -0.028
RESID 66 (S): C 175.194 175.194 175.742 -0.548
RESID 66 (S): CA 60.077 60.077 60.064 0.013
RESID 66 (S): CB 63.332 63.332 62.867 0.465
RESID 66 (S): H 7.435 7.435 7.542 -0.107
RESID 67 (A): N 123.331 123.331 122.692 0.639
RESID 67 (A): HA 4.158 4.158 4.089 0.069
RESID 67 (A): C 177.940 177.940 178.270 -0.330
RESID 67 (A): CA 53.136 53.136 54.302 -1.166
RESID 67 (A): CB 19.077 19.077 19.251 -0.174
RESID 67 (A): H 7.367 7.367 7.330 0.037
RESID 68 (N): N 116.184 116.184 116.710 -0.526
RESID 68 (N): HA 4.393 4.393 4.335 0.058
RESID 68 (N): C 175.253 175.253 177.560 -2.307
RESID 68 (N): CA 53.533 53.533 54.815 -1.282
RESID 68 (N): CB 38.521 38.521 38.068 0.453
RESID 68 (N): H 7.561 7.561 7.724 -0.163
RESID 69 (A): N 123.512 123.512 121.379 2.133
RESID 69 (A): HA 4.110 4.110 4.219 -0.109
RESID 69 (A): C 177.945 177.945 177.386 0.559
RESID 69 (A): CA 53.558 53.558 53.680 -0.122
RESID 69 (A): CB 18.899 18.899 18.361 0.538
RESID 69 (A): H 7.717 7.717 7.462 0.255
RESID 70 (D): N 118.059 118.059 116.106 1.953
RESID 70 (D): HA 4.594 4.594 4.672 -0.078
RESID 70 (D): C 176.717 176.717 176.195 0.522
RESID 70 (D): CA 54.541 54.541 53.425 1.116
RESID 70 (D): CB 41.151 41.151 42.066 -0.916
RESID 70 (D): H 8.083 8.083 7.297 0.786
RESID 71 (G): N 108.461 108.461 107.817 0.644
RESID 71 (G): C 174.205 174.205 175.357 -1.152
RESID 71 (G): CA 45.419 45.419 46.147 -0.728
RESID 71 (G): H 7.943 7.943 7.430 0.513
RESID 72 (E): N 120.519 120.519 119.492 1.027
RESID 72 (E): HA 4.296 4.296 4.100 0.196
RESID 72 (E): C 176.563 176.563 175.340 1.223
RESID 72 (E): CA 56.432 56.432 57.316 -0.884
RESID 72 (E): CB 30.443 30.443 30.042 0.401
RESID 72 (E): H 8.131 8.131 8.049 0.082
RESID 73 (A): N 125.291 125.291 118.046 7.245
RESID 73 (A): HA 4.297 4.297 4.627 -0.330
RESID 73 (A): C 177.768 177.768 175.290 2.478
RESID 73 (A): CA 52.609 52.609 51.417 1.192
RESID 73 (A): CB 19.015 19.015 21.345 -2.330
RESID 73 (A): H 8.251 8.251 7.395 0.856
RESID 74 (Q): N 119.622 119.622 118.513 1.109
RESID 74 (Q): HA 4.409 4.409 4.771 -0.362
RESID 74 (Q): C 176.325 176.325 176.177 0.148
RESID 74 (Q): CA 55.800 55.800 54.537 1.263
RESID 74 (Q): CB 29.411 29.411 31.061 -1.650
RESID 74 (Q): H 8.353 8.353 8.717 -0.364
RESID 75 (T): N 115.042 115.042 114.785 0.257
RESID 75 (T): HA 4.411 4.411 4.304 0.107
RESID 75 (T): C 174.499 174.499 173.990 0.509
RESID 75 (T): CA 61.662 61.662 62.986 -1.324
RESID 75 (T): CB 69.929 69.929 69.305 0.624
RESID 75 (T): H 8.203 8.203 8.477 -0.274
RESID 76 (S): N 117.951 117.951 116.664 1.287
RESID 76 (S): HA 4.471 4.471 4.799 -0.328
RESID 76 (S): C 174.494 174.494 173.265 1.229
RESID 76 (S): CA 58.361 58.361 57.367 0.994
RESID 76 (S): CB 63.915 63.915 65.834 -1.919
RESID 76 (S): H 8.351 8.351 8.270 0.081
RESID 77 (Q): N 122.561 122.561 118.528 4.033
RESID 77 (Q): HA 4.405 4.405 4.593 -0.188
RESID 77 (Q): C 175.964 175.964 175.247 0.717
RESID 77 (Q): CA 55.818 55.818 55.036 0.782
RESID 77 (Q): CB 29.414 29.414 29.494 -0.080
RESID 77 (Q): H 8.451 8.451 8.578 -0.127
RESID 78 (S): N 116.941 116.941 116.115 0.826
RESID 78 (S): HA 4.471 4.471 4.164 0.307
RESID 78 (S): C 174.388 174.388 174.247 0.141
RESID 78 (S): CA 58.309 58.309 59.445 -1.136
RESID 78 (S): CB 64.014 64.014 62.882 1.132
RESID 78 (S): H 8.362 8.362 8.523 -0.161
RESID 79 (D): N 122.491 122.491 117.993 4.498
RESID 79 (D): HA 4.632 4.632 4.832 -0.200
RESID 79 (D): C 176.035 176.035 175.296 0.739
RESID 79 (D): CA 54.279 54.279 53.829 0.450
RESID 79 (D): CB 41.061 41.061 41.670 -0.609
RESID 79 (D): H 8.372 8.372 8.459 -0.087
RESID 80 (A): N 123.649 123.649 123.033 0.616
RESID 80 (A): HA 4.299 4.299 4.565 -0.266
RESID 80 (A): C 177.238 177.238 176.141 1.097
RESID 80 (A): CA 52.541 52.541 51.137 1.404
RESID 80 (A): CB 19.484 19.484 21.249 -1.765
RESID 80 (A): H 8.141 8.141 7.606 0.535
RESID 81 (E): N 119.246 119.246 116.932 2.314
RESID 81 (E): HA 4.383 4.383 4.447 -0.064
RESID 81 (E): C 176.912 176.912 175.814 1.098
RESID 81 (E): CA 56.000 56.000 56.271 -0.271
RESID 81 (E): CB 31.218 31.218 30.830 0.388
RESID 81 (E): H 8.313 8.313 8.593 -0.280
RESID 82 (G): N 109.355 109.355 107.525 1.830
RESID 82 (G): C 175.179 175.179 174.099 1.080
RESID 82 (G): CA 45.641 45.641 45.337 0.305
RESID 82 (G): H 8.424 8.424 7.859 0.565
RESID 83 (T): N 114.452 114.452 112.277 2.175
RESID 83 (T): HA 4.066 4.066 4.512 -0.446
RESID 83 (T): C 176.124 176.124 174.518 1.606
RESID 83 (T): CA 63.998 63.998 62.626 1.372
RESID 83 (T): CB 69.002 69.002 69.709 -0.707
RESID 83 (T): H 8.272 8.272 8.111 0.161
RESID 84 (E): N 122.854 122.854 119.468 3.386
RESID 84 (E): HA 3.920 3.920 4.328 -0.408
RESID 84 (E): C 177.003 177.003 177.041 -0.038
RESID 84 (E): CA 58.507 58.507 57.203 1.304
RESID 84 (E): CB 28.843 28.843 30.334 -1.491
RESID 84 (E): H 8.680 8.680 8.011 0.669
RESID 85 (A): N 121.628 121.628 124.361 -2.733
RESID 85 (A): HA 3.972 3.972 4.182 -0.210
RESID 85 (A): C 179.960 179.960 178.950 1.010
RESID 85 (A): CA 54.795 54.795 54.272 0.523
RESID 85 (A): CB 18.426 18.426 18.132 0.294
RESID 85 (A): H 7.790 7.790 8.436 -0.646
RESID 86 (V): N 118.470 118.470 117.525 0.945
RESID 86 (V): HA 3.707 3.707 3.833 -0.126
RESID 86 (V): C 177.659 177.659 176.343 1.316
RESID 86 (V): CA 65.410 65.410 64.516 0.894
RESID 86 (V): CB 31.753 31.753 31.453 0.300
RESID 86 (V): H 7.721 7.721 8.083 -0.362
RESID 87 (A): N 122.747 122.747 119.422 3.325
RESID 87 (A): HA 3.999 3.999 4.382 -0.383
RESID 87 (A): C 179.414 179.414 177.823 1.591
RESID 87 (A): CA 55.075 55.075 53.810 1.265
RESID 87 (A): CB 18.109 18.109 19.087 -0.978
RESID 87 (A): H 7.864 7.864 7.528 0.336
RESID 88 (R): N 116.481 116.481 116.479 0.002
RESID 88 (R): HA 4.022 4.022 4.537 -0.515
RESID 88 (R): C 178.564 178.564 176.945 1.619
RESID 88 (R): CA 58.902 58.902 56.117 2.785
RESID 88 (R): CB 30.143 30.143 30.049 0.094
RESID 88 (R): H 8.294 8.294 7.747 0.547
RESID 89 (A): N 121.255 121.255 122.215 -0.960
RESID 89 (A): HA 4.159 4.159 4.307 -0.148
RESID 89 (A): C 179.693 179.693 177.913 1.780
RESID 89 (A): CA 54.490 54.490 53.678 0.812
RESID 89 (A): CB 18.279 18.279 18.709 -0.430
RESID 89 (A): H 7.863 7.863 8.259 -0.396
RESID 90 (R): N 116.570 116.570 114.400 2.170
RESID 90 (R): HA 4.152 4.152 4.411 -0.259
RESID 90 (R): C 178.476 178.476 175.131 3.345
RESID 90 (R): CA 58.249 58.249 56.717 1.532
RESID 90 (R): CB 29.557 29.557 31.895 -2.338
RESID 90 (R): H 7.869 7.869 7.862 0.007
RESID 91 (L): N 118.295 118.295 118.451 -0.156
RESID 91 (L): HA 4.213 4.213 4.704 -0.491
RESID 91 (L): C 179.399 179.399 177.169 2.230
RESID 91 (L): CA 57.384 57.384 54.015 3.369
RESID 91 (L): CB 42.139 42.139 40.731 1.408
RESID 91 (L): H 8.051 8.051 7.959 0.092
RESID 92 (A): N 120.491 120.491 123.834 -3.343
RESID 92 (A): HA 4.088 4.088 4.140 -0.052
RESID 92 (A): C 178.190 178.190 177.559 0.631
RESID 92 (A): CA 54.269 54.269 54.378 -0.109
RESID 92 (A): CB 18.855 18.855 18.818 0.037
RESID 92 (A): H 7.931 7.931 7.948 -0.017
RESID 93 (R): N 114.593 114.593 115.006 -0.413
RESID 93 (R): HA 4.304 4.304 4.597 -0.293
RESID 93 (R): CA 56.024 56.024 54.749 1.275
RESID 93 (R): CB 30.506 30.506 31.016 -0.510
RESID 93 (R): H 7.448 7.448 7.806 -0.358
RESID 94 (M): N 118.509 118.509 121.238 -2.729
RESID 94 (M): HA 4.553 4.553 4.530 0.023
RESID 94 (M): C 176.559 176.559 176.972 -0.413
RESID 94 (M): CA 55.393 55.393 55.273 0.120
RESID 94 (M): CB 34.235 34.235 33.160 1.075
RESID 94 (M): H 7.392 7.392 7.644 -0.252
RESID 95 (T): N 114.581 114.581 123.372 -8.791
RESID 95 (T): HA 4.539 4.539 4.488 0.051
RESID 95 (T): C 173.772 173.772 174.375 -0.603
RESID 95 (T): CA 60.392 60.392 62.274 -1.882
RESID 95 (T): CB 68.067 68.067 68.435 -0.368
RESID 95 (T): H 8.707 8.707 8.793 -0.086
RESID 96 (P): HA 4.588 4.588 4.475 0.113
RESID 96 (P): CA 66.116 66.116 64.557 1.559
RESID 96 (P): CB 32.251 32.251 31.968 0.282
RESID 97 (L): N 117.653 117.653 118.118 -0.465
RESID 97 (L): HA 4.179 4.179 4.749 -0.570
RESID 97 (L): C 178.696 178.696 178.285 0.411
RESID 97 (L): CA 58.228 58.228 56.556 1.672
RESID 97 (L): CB 42.118 42.118 42.372 -0.254
RESID 97 (L): H 8.446 8.446 7.786 0.660
RESID 98 (S): N 115.237 115.237 116.977 -1.740
RESID 98 (S): HA 4.063 4.063 4.256 -0.193
RESID 98 (S): C 177.476 177.476 176.287 1.189
RESID 98 (S): CA 62.594 62.594 62.207 0.387
RESID 98 (S): CB 62.761 62.761 62.688 0.073
RESID 98 (S): H 7.606 7.606 8.296 -0.690
RESID 100 (Q): N 116.092 116.092 118.109 -2.017
RESID 100 (Q): HA 3.894 3.894 4.093 -0.199
RESID 100 (Q): C 177.312 177.312 178.153 -0.841
RESID 100 (Q): CA 59.961 59.961 58.375 1.586
RESID 100 (Q): CB 30.287 30.287 28.548 1.739
RESID 100 (Q): H 8.114 8.114 7.458 0.656
RESID 101 (A): N 119.600 119.600 122.066 -2.466
RESID 101 (A): HA 3.717 3.717 4.066 -0.349
RESID 101 (A): C 179.839 179.839 178.923 0.916
RESID 101 (A): CA 56.245 56.245 54.661 1.584
RESID 101 (A): CB 19.015 19.015 18.672 0.343
RESID 101 (A): H 8.219 8.219 7.565 0.654
RESID 102 (L): N 118.335 118.335 119.536 -1.201
RESID 102 (L): HA 3.992 3.992 4.156 -0.164
RESID 102 (L): C 177.775 177.775 178.377 -0.602
RESID 102 (L): CA 58.090 58.090 57.510 0.580
RESID 102 (L): CB 41.880 41.880 42.430 -0.550
RESID 102 (L): H 8.467 8.467 7.793 0.674
RESID 103 (L): N 116.545 116.545 112.645 3.900
RESID 103 (L): HA 4.022 4.022 4.343 -0.321
RESID 103 (L): C 180.134 180.134 177.492 2.642
RESID 103 (L): CA 58.211 58.211 56.868 1.343
RESID 103 (L): CB 42.174 42.174 41.455 0.719
RESID 103 (L): H 8.661 8.661 7.529 1.132
RESID 104 (L): N 117.610 117.610 116.916 0.694
RESID 104 (L): HA 3.895 3.895 4.489 -0.594
RESID 104 (L): C 177.169 177.169 177.185 -0.016
RESID 104 (L): CA 57.934 57.934 55.387 2.547
RESID 104 (L): CB 42.610 42.610 42.279 0.332
RESID 104 (L): H 9.043 9.043 7.146 1.897
RESID 105 (T): N 105.604 105.604 106.705 -1.101
RESID 105 (T): HA 4.932 4.932 4.637 0.295
RESID 105 (T): C 176.239 176.239 174.779 1.460
RESID 105 (T): CA 61.398 61.398 61.889 -0.491
RESID 105 (T): CB 69.252 69.252 70.476 -1.224
RESID 105 (T): H 7.253 7.253 7.550 -0.297
RESID 106 (A): N 124.411 124.411 123.203 1.208
RESID 106 (A): HA 4.268 4.268 4.595 -0.327
RESID 106 (A): C 177.922 177.922 176.991 0.931
RESID 106 (A): CA 54.531 54.531 53.398 1.133
RESID 106 (A): CB 18.565 18.565 19.675 -1.110
RESID 106 (A): H 8.555 8.555 8.155 0.400
RESID 107 (M): N 114.098 114.098 116.655 -2.557
RESID 107 (M): HA 4.277 4.277 4.533 -0.256
RESID 107 (M): C 177.201 177.201 175.694 1.507
RESID 107 (M): CA 58.804 58.804 56.368 2.436
RESID 107 (M): CB 34.074 34.074 33.977 0.097
RESID 107 (M): H 7.167 7.167 7.689 -0.522
RESID 108 (E): N 112.646 112.646 118.113 -5.467
RESID 108 (E): HA 3.882 3.882 4.257 -0.375
RESID 108 (E): C 177.508 177.508 176.330 1.178
RESID 108 (E): CA 56.268 56.268 56.264 0.004
RESID 108 (E): CB 30.219 30.219 30.057 0.162
RESID 108 (E): H 8.292 8.292 8.063 0.229
RESID 109 (G): N 104.766 104.766 108.719 -3.953
RESID 109 (G): CA 46.196 46.196 45.663 0.534
RESID 109 (G): H 6.709 6.709 8.352 -1.643
RESID 110 (F): N 119.474 119.474 119.448 0.026
RESID 110 (F): HA 4.531 4.531 4.199 0.333
RESID 110 (F): C 176.324 176.324 176.379 -0.055
RESID 110 (F): CA 59.275 59.275 59.097 0.178
RESID 110 (F): CB 38.296 38.296 39.111 -0.815
RESID 110 (F): H 8.304 8.304 7.517 0.787
RESID 111 (S): N 118.645 118.645 118.530 0.115
RESID 111 (S): HA 4.524 4.524 4.593 -0.069
RESID 111 (S): CA 55.986 55.986 57.411 -1.425
RESID 111 (S): CB 62.544 62.544 63.370 -0.826
RESID 111 (S): H 9.382 9.382 8.665 0.717
RESID 112 (P): HA 3.998 3.998 4.363 -0.365
RESID 112 (P): CA 66.492 66.492 65.131 1.361
RESID 112 (P): CB 31.558 31.558 31.886 -0.328
RESID 113 (E): N 115.662 115.662 118.035 -2.373
RESID 113 (E): HA 4.083 4.083 4.160 -0.077
RESID 113 (E): C 179.203 179.203 178.266 0.937
RESID 113 (E): CA 59.923 59.923 59.202 0.721
RESID 113 (E): CB 28.823 28.823 29.390 -0.567
RESID 113 (E): H 8.779 8.779 8.747 0.032
RESID 114 (D): N 123.512 123.512 120.350 3.162
RESID 114 (D): HA 4.423 4.423 4.639 -0.216
RESID 114 (D): CA 56.877 56.877 56.584 0.293
RESID 114 (D): CB 40.109 40.109 40.737 -0.628
RESID 114 (D): H 7.846 7.846 7.668 0.178
RESID 115 (A): N 121.791 121.791 121.836 -0.045
RESID 115 (A): HA 3.646 3.646 3.935 -0.289
RESID 115 (A): C 178.162 178.162 178.525 -0.363
RESID 115 (A): CA 55.078 55.078 54.340 0.738
RESID 115 (A): CB 17.851 17.851 18.525 -0.674
RESID 115 (A): H 8.922 8.922 8.175 0.747
RESID 116 (A): N 120.275 120.275 119.853 0.422
RESID 116 (A): HA 3.610 3.610 4.172 -0.562
RESID 116 (A): C 179.685 179.685 178.614 1.071
RESID 116 (A): CA 55.636 55.636 54.157 1.480
RESID 116 (A): CB 18.007 18.007 19.268 -1.261
RESID 116 (A): H 8.399 8.399 7.550 0.849
RESID 117 (Y): N 118.295 118.295 120.717 -2.422
RESID 117 (Y): HA 4.186 4.186 4.281 -0.095
RESID 117 (Y): C 177.179 177.179 177.085 0.094
RESID 117 (Y): CA 59.929 59.929 60.332 -0.403
RESID 117 (Y): CB 37.733 37.733 38.588 -0.855
RESID 117 (Y): H 7.168 7.168 7.601 -0.433
RESID 118 (L): N 117.458 117.458 115.377 2.081
RESID 118 (L): HA 3.589 3.589 4.011 -0.422
RESID 118 (L): C 178.388 178.388 177.036 1.352
RESID 118 (L): CA 57.680 57.680 55.760 1.920
RESID 118 (L): CB 42.281 42.281 41.993 0.288
RESID 118 (L): H 7.595 7.595 7.775 -0.180
RESID 119 (I): N 111.908 111.908 110.569 1.339
RESID 119 (I): HA 4.159 4.159 4.466 -0.307
RESID 119 (I): C 174.157 174.157 175.403 -1.246
RESID 119 (I): CA 61.204 61.204 59.956 1.248
RESID 119 (I): CB 38.122 38.122 39.540 -1.418
RESID 119 (I): H 7.964 7.964 7.343 0.621
RESID 120 (E): N 118.108 118.108 119.067 -0.959
RESID 120 (E): HA 3.791 3.791 3.973 -0.182
RESID 120 (E): C 175.575 175.575 175.345 0.230
RESID 120 (E): CA 57.315 57.315 57.511 -0.197
RESID 120 (E): CB 26.716 26.716 27.490 -0.774
RESID 120 (E): H 7.710 7.710 8.065 -0.355
RESID 121 (V): N 110.769 110.769 114.095 -3.326
RESID 121 (V): HA 4.674 4.674 4.537 0.137
RESID 121 (V): C 174.543 174.543 174.299 0.244
RESID 121 (V): CA 58.523 58.523 59.876 -1.353
RESID 121 (V): CB 34.907 34.907 34.252 0.655
RESID 121 (V): H 7.638 7.638 7.939 -0.301
RESID 122 (D): N 118.514 118.514 118.803 -0.289
RESID 122 (D): HA 4.715 4.715 4.760 -0.045
RESID 122 (D): C 178.242 178.242 177.204 1.038
RESID 122 (D): CA 54.115 54.115 54.383 -0.267
RESID 122 (D): CB 42.831 42.831 42.723 0.108
RESID 122 (D): H 8.439 8.439 8.465 -0.026
RESID 123 (T): N 118.509 118.509 118.289 0.220
RESID 123 (T): HA 3.587 3.587 4.095 -0.508
RESID 123 (T): C 176.517 176.517 176.246 0.271
RESID 123 (T): CA 67.116 67.116 65.699 1.417
RESID 123 (T): CB 68.163 68.163 68.888 -0.725
RESID 123 (T): H 8.475 8.475 8.496 -0.021
RESID 124 (S): N 115.600 115.600 115.471 0.129
RESID 124 (S): HA 4.191 4.191 4.653 -0.462
RESID 124 (S): C 176.250 176.250 176.007 0.243
RESID 124 (S): CA 61.223 61.223 61.368 -0.145
RESID 124 (S): CB 62.415 62.415 63.065 -0.650
RESID 124 (S): H 8.469 8.469 8.804 -0.335
RESID 125 (E): N 122.460 122.460 123.081 -0.621
RESID 125 (E): HA 4.258 4.258 4.238 0.020
RESID 125 (E): C 178.344 178.344 178.800 -0.456
RESID 125 (E): CA 58.119 58.119 59.048 -0.930
RESID 125 (E): CB 29.569 29.569 29.231 0.338
RESID 125 (E): H 7.658 7.658 7.522 0.136
RESID 126 (V): N 119.223 119.223 120.354 -1.131
RESID 126 (V): HA 3.328 3.328 3.684 -0.356
RESID 126 (V): C 177.025 177.025 177.320 -0.295
RESID 126 (V): CA 67.909 67.909 65.455 2.454
RESID 126 (V): CB 31.310 31.310 31.813 -0.503
RESID 126 (V): H 7.615 7.615 7.775 -0.160
RESID 127 (E): N 116.926 116.926 119.157 -2.231
RESID 127 (E): HA 4.002 4.002 4.021 -0.019
RESID 127 (E): C 179.487 179.487 178.575 0.912
RESID 127 (E): CA 59.853 59.853 60.310 -0.457
RESID 127 (E): CB 29.248 29.248 29.204 0.044
RESID 127 (E): H 7.890 7.890 7.782 0.108
RESID 128 (T): N 116.864 116.864 116.532 0.332
RESID 128 (T): HA 3.939 3.939 4.160 -0.221
RESID 128 (T): C 176.124 176.124 176.241 -0.117
RESID 128 (T): CA 66.483 66.483 66.973 -0.490
RESID 128 (T): CB 68.625 68.625 68.391 0.234
RESID 128 (T): H 7.698 7.698 7.340 0.358
RESID 129 (L): N 122.842 122.842 121.810 1.032
RESID 129 (L): HA 4.022 4.022 4.149 -0.127
RESID 129 (L): CA 57.996 57.996 58.288 -0.291
RESID 129 (L): CB 42.173 42.173 41.548 0.625
RESID 129 (L): H 8.439 8.439 8.203 0.236
RESID 130 (V): N 119.665 119.665 114.343 5.322
RESID 130 (V): HA 3.473 3.473 3.986 -0.513
RESID 130 (V): C 177.491 177.491 177.613 -0.122
RESID 130 (V): CA 67.591 67.591 65.432 2.159
RESID 130 (V): CB 31.490 31.490 31.028 0.462
RESID 130 (V): H 8.448 8.448 7.890 0.558
RESID 131 (T): N 116.355 116.355 118.123 -1.768
RESID 131 (T): HA 3.839 3.839 4.047 -0.208
RESID 131 (T): CA 67.282 67.282 67.599 -0.317
RESID 131 (T): CB 68.490 68.490 68.487 0.003
RESID 131 (T): H 8.180 8.180 7.623 0.557
RESID 132 (E): N 121.882 121.882 120.086 1.796
RESID 132 (E): HA 4.086 4.086 4.255 -0.169
RESID 132 (E): C 177.003 177.003 178.350 -1.347
RESID 132 (E): CA 59.452 59.452 58.403 1.049
RESID 132 (E): CB 29.247 29.247 29.159 0.088
RESID 132 (E): H 8.317 8.317 8.063 0.254
RESID 133 (A): N 123.361 123.361 122.524 0.837
RESID 133 (A): HA 4.179 4.179 4.196 -0.017
RESID 133 (A): C 180.131 180.131 179.463 0.668
RESID 133 (A): CA 55.354 55.354 54.946 0.408
RESID 133 (A): CB 19.886 19.886 18.735 1.151
RESID 133 (A): H 8.125 8.125 7.496 0.629
RESID 134 (L): N 116.750 116.750 116.645 0.105
RESID 134 (L): HA 3.998 3.998 4.176 -0.178
RESID 134 (L): C 179.663 179.663 178.623 1.040
RESID 134 (L): CA 57.583 57.583 57.750 -0.167
RESID 134 (L): CB 41.334 41.334 40.880 0.454
RESID 134 (L): H 8.497 8.497 8.237 0.260
RESID 135 (A): N 122.299 122.299 122.515 -0.216
RESID 135 (A): HA 4.207 4.207 4.347 -0.140
RESID 135 (A): C 180.454 180.454 179.138 1.316
RESID 135 (A): CA 54.831 54.831 54.523 0.308
RESID 135 (A): CB 17.922 17.922 18.715 -0.792
RESID 135 (A): H 8.027 8.027 7.578 0.449
RESID 136 (E): N 119.193 119.193 117.360 1.833
RESID 136 (E): HA 4.184 4.184 4.197 -0.013
RESID 136 (E): C 179.003 179.003 178.487 0.516
RESID 136 (E): CA 58.546 58.546 58.185 0.361
RESID 136 (E): CB 29.330 29.330 29.542 -0.212
RESID 136 (E): H 7.943 7.943 7.580 0.363
RESID 137 (I): N 119.392 119.392 121.577 -2.185
RESID 137 (I): HA 3.712 3.712 3.729 -0.017
RESID 137 (I): C 177.681 177.681 177.487 0.194
RESID 137 (I): CA 64.879 64.879 64.272 0.607
RESID 137 (I): CB 37.929 37.929 37.966 -0.037
RESID 137 (I): H 7.908 7.908 7.698 0.210
RESID 139 (K): N 119.181 119.181 118.295 0.886
RESID 139 (K): HA 4.028 4.028 4.114 -0.086
RESID 139 (K): C 178.523 178.523 177.354 1.169
RESID 139 (K): CA 58.839 58.839 57.940 0.899
RESID 139 (K): CB 32.704 32.704 32.824 -0.120
RESID 139 (K): H 7.849 7.849 7.677 0.172
RESID 140 (Q): N 118.425 118.425 113.337 5.088
RESID 140 (Q): HA 4.223 4.223 4.507 -0.284
RESID 140 (Q): C 176.396 176.396 176.682 -0.286
RESID 140 (Q): CA 57.173 57.173 56.227 0.946
RESID 140 (Q): CB 29.214 29.214 30.883 -1.669
RESID 140 (Q): H 8.051 8.051 7.541 0.510
RESID 141 (T): N 114.618 114.618 112.198 2.420
RESID 141 (T): HA 4.102 4.102 3.822 0.280
RESID 141 (T): C 175.531 175.531 174.332 1.199
RESID 141 (T): CA 64.179 64.179 65.401 -1.222
RESID 141 (T): CB 69.315 69.315 68.153 1.162
RESID 141 (T): H 8.129 8.129 8.473 -0.344
RESID 142 (R): N 121.998 121.998 117.207 4.791
RESID 142 (R): HA 4.210 4.210 4.561 -0.351
RESID 142 (R): C 176.918 176.918 174.542 2.376
RESID 142 (R): CA 57.224 57.224 55.412 1.812
RESID 142 (R): CB 30.317 30.317 31.320 -1.003
RESID 142 (R): H 8.087 8.087 8.357 -0.270
RESID 143 (A): N 122.684 122.684 122.167 0.517
RESID 143 (A): HA 4.207 4.207 4.517 -0.310
RESID 143 (A): C 178.376 178.376 174.709 3.667
RESID 143 (A): CA 53.303 53.303 51.407 1.896
RESID 143 (A): CB 18.612 18.612 20.936 -2.324
RESID 143 (A): H 7.923 7.923 7.795 0.128
RESID 144 (L): N 119.264 119.264 114.844 4.420
RESID 144 (L): HA 4.234 4.234 5.412 -1.178
RESID 144 (L): C 177.683 177.683 174.956 2.727
RESID 144 (L): CA 55.597 55.597 54.105 1.492
RESID 144 (L): CB 42.169 42.169 44.664 -2.495
RESID 144 (L): H 7.876 7.876 8.009 -0.133
RESID 145 (E): N 119.841 119.841 119.219 0.622
RESID 145 (E): HA 4.213 4.213 4.505 -0.292
RESID 145 (E): C 176.378 176.378 174.633 1.745
RESID 145 (E): CA 56.713 56.713 55.417 1.296
RESID 145 (E): CB 30.119 30.119 32.886 -2.767
RESID 145 (E): H 8.010 8.010 8.484 -0.474
RESID 146 (L): N 121.776 121.776 123.048 -1.272
RESID 146 (L): HA 4.297 4.297 4.372 -0.075
RESID 146 (L): C 176.918 176.918 175.903 1.015
RESID 146 (L): CA 55.151 55.151 55.809 -0.658
RESID 146 (L): CB 42.301 42.301 42.382 -0.081
RESID 146 (L): H 7.962 7.962 7.998 -0.036
RESID 147 (V): N 121.369 121.369 119.584 1.785
RESID 147 (V): HA 4.353 4.353 4.662 -0.309
RESID 147 (V): C 174.160 174.160 174.252 -0.092
RESID 147 (V): CA 59.838 59.838 59.047 0.791
RESID 147 (V): CB 32.598 32.598 35.010 -2.412
RESID 147 (V): H 7.815 7.815 7.924 -0.109
RESID 148 (P): HA 4.376 4.376 4.792 -0.416
RESID 148 (P): CA 63.103 63.103 63.852 -0.749
RESID 148 (P): CB 32.014 32.014 32.067 -0.053
RESID 149 (R): N 121.846 121.846 118.813 3.033
RESID 149 (R): HA 4.378 4.378 4.323 0.055
RESID 149 (R): C 176.995 176.995 176.655 0.340
RESID 149 (R): CA 56.347 56.347 56.676 -0.329
RESID 149 (R): CB 30.784 30.784 29.872 0.912
RESID 149 (R): H 8.445 8.445 8.029 0.416
RESID 150 (G): N 109.882 109.882 104.110 5.772
RESID 150 (G): C 174.014 174.014 174.447 -0.433
RESID 150 (G): CA 45.088 45.088 45.255 -0.167
RESID 150 (G): H 8.439 8.439 7.564 0.875
RESID 151 (S): N 115.455 115.455 114.442 1.013
RESID 151 (S): HA 4.454 4.454 4.700 -0.246
RESID 151 (S): C 174.617 174.617 173.359 1.258
RESID 151 (S): CA 58.269 58.269 58.740 -0.471
RESID 151 (S): CB 63.863 63.863 65.634 -1.771
RESID 151 (S): H 8.149 8.149 8.032 0.117
RESID 152 (H): N 121.149 121.149 119.468 1.681
RESID 152 (H): HA 4.065 4.065 4.801 -0.736
RESID 152 (H): C 175.965 175.965 173.430 2.535
RESID 152 (H): CA 62.285 62.285 55.998 6.287
RESID 152 (H): CB 32.655 32.655 32.866 -0.211
RESID 152 (H): H 8.099 8.099 7.946 0.153
RESID 153 (H): N 123.763 123.763 117.212 6.551
RESID 153 (H): HA 4.524 4.524 4.522 0.002
RESID 153 (H): C 176.028 176.028 172.917 3.111
RESID 153 (H): CA 56.388 56.388 55.298 1.090
RESID 153 (H): CB 30.514 30.514 31.717 -1.203
RESID 153 (H): H 8.348 8.348 7.337 1.011
N HA C CA CB H
RESID 4 (L): 2.568 0.645 ----- -3.647 ----- -0.459
RESID 5 (P): -0.065 0.124 1.963 -0.916 0.236 -0.349
RESID 6 (G): 4.283 -0.446 -0.494 0.469 -1.751 0.389
RESID 7 (N): 1.995 -0.330 -0.113 -0.059 -1.047 0.375
RESID 8 (K): 2.026 -0.339 0.061 -3.642 2.305 0.213
RESID 9 (D): ----- 0.073 1.250 -0.642 0.923 -----
RESID 10 (K): 6.461 0.058 -0.290 2.190 -0.108 0.844
RESID 11 (K): -1.958 -0.063 0.575 -3.773 1.698 0.788
RESID 12 (A): ----- -0.083 -0.713 -0.808 1.045 -----
RESID 13 (S): 0.919 0.118 -1.310 -2.089 1.161 0.002
RESID 14 (L): 3.362 0.397 1.718 0.854 0.618 0.502
RESID 15 (K): 5.090 0.083 -2.643 -1.532 0.184 0.261
RESID 16 (K): 2.532 -0.252 -0.893 -3.046 0.787 0.205
RESID 17 (S): 11.433 -0.270 -1.645 -1.069 -0.820 1.043
RESID 18 (P): -5.915 0.447 0.768 -0.685 ----- 1.675
RESID 19 (A): 1.196 0.156 -0.956 -2.512 0.171 0.838
RESID 20 (K): 2.901 0.032 -1.176 -1.980 1.357 -0.156
RESID 21 (V): 5.676 0.059 0.538 -1.372 1.608 0.583
RESID 22 (Q): 8.750 -0.381 -0.572 0.104 -0.419 1.067
RESID 23 (S): -0.590 0.236 1.385 -0.755 ----- 0.254
RESID 24 (K): 3.055 -0.235 0.221 1.894 -1.898 0.791
RESID 25 (D): -6.635 0.183 -1.452 -2.567 0.221 -0.749
RESID 26 (R): 0.669 0.132 -2.013 -2.272 0.451 -0.379
RESID 27 (D): 1.312 0.370 -0.978 -1.402 0.680 0.407
RESID 28 (M): 3.113 0.235 1.072 -0.454 ----- 0.374
RESID 29 (G): -2.118 -0.098 -1.299 -0.087 -1.546 0.636
RESID 30 (A): 1.116 -0.049 0.506 0.179 -0.540 0.810
RESID 31 (A): 0.740 0.071 0.802 0.834 0.033 -0.064
RESID 32 (L): -2.209 -0.093 -0.494 -1.807 -0.018 0.427
RESID 33 (R): -3.048 -0.278 1.797 2.666 0.333 0.815
RESID 34 (S): -1.293 -0.135 0.126 0.325 0.536 -0.298
RESID 35 (A): 0.564 -0.146 0.290 -1.460 -1.022 0.075
RESID 36 (Y): -8.197 -0.526 -2.090 -2.704 0.498 -0.426
RESID 37 (Q): 1.339 0.099 0.773 0.641 -0.214 -0.924
RESID 38 (K): -0.014 -0.342 1.903 1.347 -0.943 0.770
RESID 39 (T): 2.667 -0.655 -0.800 4.429 -1.410 -0.259
RESID 40 (I): -5.151 -0.143 0.294 -2.183 -1.176 -0.658
RESID 41 (E): 0.058 -0.448 1.281 0.043 0.273 -0.979
RESID 42 (E): 0.841 -0.592 2.853 0.228 1.537 -0.888
RESID 43 (Q): ----- -0.225 -0.125 -1.194 -0.014 -----
RESID 44 (V): 8.409 -0.098 -3.189 -2.631 0.449 0.180
RESID 45 (P): -0.504 -0.081 0.953 -0.168 0.604 0.239
RESID 46 (D): 3.812 -0.866 4.653 7.706 -2.447 1.290
RESID 47 (E): ----- -0.424 4.079 3.233 -2.560 -----
RESID 48 (M): -1.090 -0.460 1.222 4.370 -0.834 -0.930
RESID 49 (L): -0.958 -0.348 3.496 2.104 -1.395 -0.483
RESID 50 (D): 4.117 -0.555 3.928 6.403 -2.829 1.065
RESID 51 (L): -3.142 -0.484 2.102 3.323 -0.091 -1.370
RESID 52 (L): ----- -0.432 4.990 2.088 -1.389 -----
RESID 53 (N): 4.991 -0.444 1.138 1.978 -1.388 0.184
RESID 54 (K): -2.493 0.063 0.194 -0.771 0.117 -0.046
RESID 55 (L): 1.244 0.523 -1.654 -2.995 ----- -0.141
RESID 56 (A): 0.657 0.006 -2.913 -2.673 0.497 -0.185
RESID 57 (L): 0.488 -0.080 -4.031 -2.308 0.530 -0.316
RESID 58 (E): 1.690 0.421 -2.776 -3.733 1.083 0.201
RESID 59 (L): 5.426 0.154 -2.479 -1.021 0.865 0.752
RESID 60 (V): 0.387 0.391 -3.812 -5.350 0.634 0.356
RESID 61 (P): -0.353 0.211 0.370 -2.514 0.970 0.252
RESID 62 (R): 6.745 0.026 3.489 -0.563 ----- 0.283
RESID 63 (I): 3.215 -0.152 1.530 1.016 -0.008 0.171
RESID 64 (W): 0.171 -0.156 0.545 -0.586 -0.486 1.171
RESID 65 (A): -0.193 -0.155 0.846 -0.103 0.209 0.388
RESID 66 (S): -2.234 -0.028 -0.548 0.013 0.465 -0.107
RESID 67 (A): 0.639 0.069 -0.330 -1.166 -0.174 0.037
RESID 68 (N): -0.526 0.058 -2.307 -1.282 0.453 -0.163
RESID 69 (A): 2.133 -0.109 0.559 -0.122 0.538 0.255
RESID 70 (D): 1.953 -0.078 0.522 1.116 -0.916 0.786
RESID 71 (G): 0.644 ----- -1.152 -0.728 ----- 0.513
RESID 72 (E): 1.027 0.196 1.223 -0.884 0.401 0.082
RESID 73 (A): 7.245 -0.330 2.478 1.192 -2.330 0.856
RESID 74 (Q): 1.109 -0.362 0.148 1.263 -1.650 -0.364
RESID 75 (T): 0.257 0.107 0.509 -1.324 0.624 -0.274
RESID 76 (S): 1.287 -0.328 1.229 0.994 -1.919 0.081
RESID 77 (Q): 4.033 -0.188 0.717 0.782 -0.080 -0.127
RESID 78 (S): 0.826 0.307 0.141 -1.136 1.132 -0.161
RESID 79 (D): 4.498 -0.200 0.739 0.450 -0.609 -0.087
RESID 80 (A): 0.616 -0.266 1.097 1.404 -1.765 0.535
RESID 81 (E): 2.314 -0.064 1.098 -0.271 0.388 -0.280
RESID 82 (G): 1.830 ----- 1.080 0.305 ----- 0.565
RESID 83 (T): 2.175 -0.446 1.606 1.372 -0.707 0.161
RESID 84 (E): 3.386 -0.408 -0.038 1.304 -1.491 0.669
RESID 85 (A): -2.733 -0.210 1.010 0.523 0.294 -0.646
RESID 86 (V): 0.945 -0.126 1.316 0.894 0.300 -0.362
RESID 87 (A): 3.325 -0.383 1.591 1.265 -0.978 0.336
RESID 88 (R): 0.002 -0.515 1.619 2.785 0.094 0.547
RESID 89 (A): -0.960 -0.148 1.780 0.812 -0.430 -0.396
RESID 90 (R): 2.170 -0.259 3.345 1.532 -2.338 0.007
RESID 91 (L): -0.156 -0.491 2.230 3.369 1.408 0.092
RESID 92 (A): -3.343 -0.052 0.631 -0.109 0.037 -0.017
RESID 93 (R): -0.413 -0.293 ----- 1.275 -0.510 -0.358
RESID 94 (M): -2.729 0.023 -0.413 0.120 1.075 -0.252
RESID 95 (T): -8.791 0.051 -0.603 -1.882 -0.368 -0.086
RESID 96 (P): ----- 0.113 ----- 1.559 0.282 -----
RESID 97 (L): -0.465 -0.570 0.411 1.672 -0.254 0.660
RESID 98 (S): -1.740 -0.193 1.189 0.387 0.073 -0.690
RESID 100 (Q): -2.017 -0.199 -0.841 1.586 1.739 0.656
RESID 101 (A): -2.466 -0.349 0.916 1.584 0.343 0.654
RESID 102 (L): -1.201 -0.164 -0.602 0.580 -0.550 0.674
RESID 103 (L): 3.900 -0.321 2.642 1.343 0.719 1.132
RESID 104 (L): 0.694 -0.594 -0.016 2.547 0.332 1.897
RESID 105 (T): -1.101 0.295 1.460 -0.491 -1.224 -0.297
RESID 106 (A): 1.208 -0.327 0.931 1.133 -1.110 0.400
RESID 107 (M): -2.557 -0.256 1.507 2.436 0.097 -0.522
RESID 108 (E): -5.467 -0.375 1.178 0.004 0.162 0.229
RESID 109 (G): -3.953 ----- ----- 0.534 ----- -1.643
RESID 110 (F): 0.026 0.333 -0.055 0.178 -0.815 0.787
RESID 111 (S): 0.115 -0.069 ----- -1.425 -0.826 0.717
RESID 112 (P): ----- -0.365 ----- 1.361 -0.328 -----
RESID 113 (E): -2.373 -0.077 0.937 0.721 -0.567 0.032
RESID 114 (D): 3.162 -0.216 ----- 0.293 -0.628 0.178
RESID 115 (A): -0.045 -0.289 -0.363 0.738 -0.674 0.747
RESID 116 (A): 0.422 -0.562 1.071 1.480 -1.261 0.849
RESID 117 (Y): -2.422 -0.095 0.094 -0.403 -0.855 -0.433
RESID 118 (L): 2.081 -0.422 1.352 1.920 0.288 -0.180
RESID 119 (I): 1.339 -0.307 -1.246 1.248 -1.418 0.621
RESID 120 (E): -0.959 -0.182 0.230 -0.197 -0.774 -0.355
RESID 121 (V): -3.326 0.137 0.244 -1.353 0.655 -0.301
RESID 122 (D): -0.289 -0.045 1.038 -0.267 0.108 -0.026
RESID 123 (T): 0.220 -0.508 0.271 1.417 -0.725 -0.021
RESID 124 (S): 0.129 -0.462 0.243 -0.145 -0.650 -0.335
RESID 125 (E): -0.621 0.020 -0.456 -0.930 0.338 0.136
RESID 126 (V): -1.131 -0.356 -0.295 2.454 -0.503 -0.160
RESID 127 (E): -2.231 -0.019 0.912 -0.457 0.044 0.108
RESID 128 (T): 0.332 -0.221 -0.117 -0.490 0.234 0.358
RESID 129 (L): 1.032 -0.127 ----- -0.291 0.625 0.236
RESID 130 (V): 5.322 -0.513 -0.122 2.159 0.462 0.558
RESID 131 (T): -1.768 -0.208 ----- -0.317 0.003 0.557
RESID 132 (E): 1.796 -0.169 -1.347 1.049 0.088 0.254
RESID 133 (A): 0.837 -0.017 0.668 0.408 1.151 0.629
RESID 134 (L): 0.105 -0.178 1.040 -0.167 0.454 0.260
RESID 135 (A): -0.216 -0.140 1.316 0.308 -0.792 0.449
RESID 136 (E): 1.833 -0.013 0.516 0.361 -0.212 0.363
RESID 137 (I): -2.185 -0.017 0.194 0.607 -0.037 0.210
RESID 139 (K): 0.886 -0.086 1.169 0.899 -0.120 0.172
RESID 140 (Q): 5.088 -0.284 -0.286 0.946 -1.669 0.510
RESID 141 (T): 2.420 0.280 1.199 -1.222 1.162 -0.344
RESID 142 (R): 4.791 -0.351 2.376 1.812 -1.003 -0.270
RESID 143 (A): 0.517 -0.310 3.667 1.896 -2.324 0.128
RESID 144 (L): 4.420 -1.178 2.727 1.492 -2.495 -0.133
RESID 145 (E): 0.622 -0.292 1.745 1.296 -2.767 -0.474
RESID 146 (L): -1.272 -0.075 1.015 -0.658 -0.081 -0.036
RESID 147 (V): 1.785 -0.309 -0.092 0.791 -2.412 -0.109
RESID 148 (P): ----- -0.416 ----- -0.749 -0.053 -----
RESID 149 (R): 3.033 0.055 0.340 -0.329 0.912 0.416
RESID 150 (G): 5.772 ----- -0.433 -0.167 ----- 0.875
RESID 151 (S): 1.013 -0.246 1.258 -0.471 -1.771 0.117
RESID 152 (H): 1.681 -0.736 2.535 6.287 -0.211 0.153
RESID 153 (H): 6.551 0.002 3.111 1.090 -1.203 1.011
DATA CS_STAT_INFO N RMS: 3.184 ppm Count: 190 Average Difference: -0.469 +/- 3.158 ppm
DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 218 Average Difference: 0.147 +/- 0.290 ppm
DATA CS_STAT_INFO C RMS: 1.540 ppm Count: 181 Average Difference: -0.469 +/- 1.471 ppm
DATA CS_STAT_INFO CA RMS: 1.810 ppm Count: 208 Average Difference: -0.396 +/- 1.771 ppm
DATA CS_STAT_INFO CB RMS: 1.034 ppm Count: 189 Average Difference: 0.164 +/- 1.024 ppm
DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 190 Average Difference: -0.167 +/- 0.549 ppm
############################################################################
For conformer 6:
Atom Original Corrected SPARTA Difference
RESID 3 (D): N 122.013 122.013 123.867 -1.854
RESID 3 (D): HA 4.586 4.586 4.475 0.111
RESID 3 (D): C 175.426 175.426 177.151 -1.725
RESID 3 (D): CA 53.846 53.846 55.590 -1.744
RESID 3 (D): CB 41.124 41.124 40.747 0.377
RESID 3 (D): H 8.360 8.360 8.731 -0.371
RESID 4 (L): N 123.673 123.673 118.714 4.959
RESID 4 (L): HA 4.593 4.593 4.006 0.587
RESID 4 (L): CA 52.936 52.936 56.611 -3.675
RESID 4 (L): H 8.107 8.107 7.696 0.411
RESID 5 (P): N 118.346 118.346 118.194 0.152
RESID 5 (P): HA 4.367 4.367 4.341 0.026
RESID 5 (P): C 178.736 178.736 176.846 1.890
RESID 5 (P): CA 63.531 63.531 63.780 -0.249
RESID 5 (P): CB 31.807 31.807 31.319 0.488
RESID 5 (P): H 7.472 7.472 7.551 -0.079
RESID 6 (G): N 108.470 108.470 103.859 4.611
RESID 6 (G): HA 4.164 4.164 4.501 -0.337
RESID 6 (G): C 174.204 174.204 173.970 0.234
RESID 6 (G): CA 45.368 45.368 44.376 0.992
RESID 6 (G): CB 29.312 29.312 30.343 -1.031
RESID 6 (G): H 8.412 8.412 7.817 0.595
RESID 7 (N): N 118.687 118.687 117.424 1.263
RESID 7 (N): HA 4.655 4.655 4.983 -0.328
RESID 7 (N): C 175.692 175.692 176.561 -0.869
RESID 7 (N): CA 53.475 53.475 54.046 -0.571
RESID 7 (N): CB 38.900 38.900 39.974 -1.074
RESID 7 (N): H 8.173 8.173 7.544 0.629
RESID 8 (K): N 121.405 121.405 120.656 0.749
RESID 8 (K): HA 3.962 3.962 4.214 -0.252
RESID 8 (K): C 176.401 176.401 175.580 0.821
RESID 8 (K): CA 56.785 56.785 60.981 -4.196
RESID 8 (K): CB 32.645 32.645 30.043 2.602
RESID 8 (K): H 8.279 8.279 8.164 0.115
RESID 9 (D): HA 4.546 4.546 4.456 0.090
RESID 9 (D): C 176.380 176.380 175.323 1.057
RESID 9 (D): CA 54.393 54.393 54.987 -0.594
RESID 9 (D): CB 41.121 41.121 40.176 0.945
RESID 10 (K): N 121.832 121.832 115.772 6.060
RESID 10 (K): HA 4.234 4.234 4.458 -0.224
RESID 10 (K): C 176.819 176.819 178.020 -1.201
RESID 10 (K): CA 56.434 56.434 54.853 1.581
RESID 10 (K): CB 32.708 32.708 33.393 -0.685
RESID 10 (K): H 8.134 8.134 7.642 0.492
RESID 11 (K): N 121.835 121.835 122.171 -0.336
RESID 11 (K): HA 4.216 4.216 4.228 -0.012
RESID 11 (K): C 176.659 176.659 176.596 0.063
RESID 11 (K): CA 56.667 56.667 61.976 -5.309
RESID 11 (K): CB 32.704 32.704 30.263 2.441
RESID 11 (K): H 8.248 8.248 7.559 0.689
RESID 12 (A): HA 4.289 4.289 4.414 -0.125
RESID 12 (A): C 177.932 177.932 178.840 -0.908
RESID 12 (A): CA 52.578 52.578 53.647 -1.069
RESID 12 (A): CB 19.255 19.255 18.584 0.671
RESID 13 (S): N 114.878 114.878 114.948 -0.070
RESID 13 (S): HA 4.437 4.437 4.388 0.049
RESID 13 (S): C 174.743 174.743 176.373 -1.630
RESID 13 (S): CA 58.371 58.371 60.816 -2.445
RESID 13 (S): CB 63.783 63.783 62.894 0.889
RESID 13 (S): H 8.236 8.236 7.973 0.263
RESID 14 (L): N 121.148 121.148 117.750 3.398
RESID 14 (L): HA 3.782 3.782 3.748 0.034
RESID 14 (L): C 179.161 179.161 177.252 1.909
RESID 14 (L): CA 57.467 57.467 56.767 0.700
RESID 14 (L): CB 41.541 41.541 41.217 0.324
RESID 14 (L): H 8.040 8.040 7.723 0.317
RESID 15 (K): N 123.130 123.130 117.018 6.112
RESID 15 (K): HA 4.237 4.237 4.125 0.112
RESID 15 (K): C 176.334 176.334 178.800 -2.466
RESID 15 (K): CA 56.543 56.543 57.599 -1.056
RESID 15 (K): CB 32.769 32.769 32.413 0.356
RESID 15 (K): H 8.219 8.219 7.723 0.496
RESID 16 (K): N 122.779 122.779 120.940 1.839
RESID 16 (K): HA 3.719 3.719 4.050 -0.331
RESID 16 (K): C 176.341 176.341 176.693 -0.352
RESID 16 (K): CA 55.883 55.883 58.743 -2.860
RESID 16 (K): CB 33.040 33.040 32.146 0.894
RESID 16 (K): H 8.256 8.256 7.593 0.663
RESID 17 (S): N 119.025 119.025 106.570 12.455
RESID 17 (S): HA 4.325 4.325 4.576 -0.251
RESID 17 (S): C 172.585 172.585 174.986 -2.401
RESID 17 (S): CA 55.976 55.976 57.090 -1.114
RESID 17 (S): CB 63.318 63.318 63.551 -0.233
RESID 17 (S): H 8.331 8.331 7.235 1.096
RESID 18 (P): N 103.076 103.076 109.672 -6.596
RESID 18 (P): HA 4.400 4.400 3.884 0.516
RESID 18 (P): C 176.036 176.036 175.541 0.495
RESID 18 (P): CA 63.136 63.136 63.885 -0.749
RESID 18 (P): H 8.817 8.817 7.417 1.401
RESID 19 (A): N 124.279 124.279 123.036 1.243
RESID 19 (A): HA 4.236 4.236 4.118 0.118
RESID 19 (A): C 177.651 177.651 176.852 0.799
RESID 19 (A): CA 52.376 52.376 53.625 -1.249
RESID 19 (A): CB 19.176 19.176 19.190 -0.014
RESID 19 (A): H 8.269 8.269 7.349 0.920
RESID 20 (K): N 120.932 120.932 114.775 6.157
RESID 20 (K): HA 4.298 4.298 4.623 -0.325
RESID 20 (K): C 176.473 176.473 175.901 0.572
RESID 20 (K): CA 56.169 56.169 56.208 -0.039
RESID 20 (K): CB 32.979 32.979 33.526 -0.547
RESID 20 (K): H 8.248 8.248 7.535 0.713
RESID 21 (V): N 121.877 121.877 118.275 3.602
RESID 21 (V): HA 4.070 4.070 4.277 -0.207
RESID 21 (V): C 175.993 175.993 175.688 0.305
RESID 21 (V): CA 62.129 62.129 63.642 -1.513
RESID 21 (V): CB 32.790 32.790 32.094 0.696
RESID 21 (V): H 8.125 8.125 7.166 0.959
RESID 22 (Q): N 124.587 124.587 116.680 7.907
RESID 22 (Q): HA 4.369 4.369 4.579 -0.210
RESID 22 (Q): C 175.871 175.871 176.589 -0.718
RESID 22 (Q): CA 55.548 55.548 55.611 -0.063
RESID 22 (Q): CB 29.585 29.585 28.811 0.774
RESID 22 (Q): H 8.517 8.517 7.830 0.687
RESID 23 (S): N 117.746 117.746 118.257 -0.511
RESID 23 (S): HA 4.396 4.396 4.333 0.063
RESID 23 (S): C 174.940 174.940 172.324 2.616
RESID 23 (S): CA 58.344 58.344 58.968 -0.624
RESID 23 (S): H 8.397 8.397 8.674 -0.277
RESID 24 (K): N 123.103 123.103 118.075 5.028
RESID 24 (K): HA 4.273 4.273 4.573 -0.300
RESID 24 (K): C 176.597 176.597 176.469 0.128
RESID 24 (K): CA 57.039 57.039 53.961 3.078
RESID 24 (K): CB 32.618 32.618 34.013 -1.395
RESID 24 (K): H 8.483 8.483 7.777 0.706
RESID 25 (D): N 119.685 119.685 127.357 -7.672
RESID 25 (D): HA 4.436 4.436 4.420 0.016
RESID 25 (D): C 176.404 176.404 177.935 -1.531
RESID 25 (D): CA 55.057 55.057 56.761 -1.704
RESID 25 (D): CB 40.908 40.908 40.753 0.155
RESID 25 (D): H 8.314 8.314 9.113 -0.799
RESID 26 (R): N 120.347 120.347 119.453 0.894
RESID 26 (R): HA 4.200 4.200 4.107 0.093
RESID 26 (R): C 176.240 176.240 177.874 -1.634
RESID 26 (R): CA 56.717 56.717 58.973 -2.256
RESID 26 (R): CB 30.282 30.282 30.577 -0.295
RESID 26 (R): H 8.049 8.049 7.680 0.369
RESID 27 (D): N 120.620 120.620 120.188 0.432
RESID 27 (D): HA 4.591 4.591 4.191 0.400
RESID 27 (D): C 177.118 177.118 178.355 -1.237
RESID 27 (D): CA 54.541 54.541 56.300 -1.759
RESID 27 (D): CB 41.077 41.077 40.453 0.624
RESID 27 (D): H 8.126 8.126 7.697 0.429
RESID 28 (M): N 122.891 122.891 118.862 4.029
RESID 28 (M): HA 4.392 4.392 4.248 0.144
RESID 28 (M): C 178.263 178.263 177.206 1.057
RESID 28 (M): CA 56.829 56.829 57.113 -0.284
RESID 28 (M): H 8.607 8.607 8.277 0.330
RESID 29 (G): N 107.365 107.365 109.951 -2.586
RESID 29 (G): HA 4.361 4.361 4.500 -0.139
RESID 29 (G): C 175.260 175.260 176.662 -1.402
RESID 29 (G): CA 48.237 48.237 48.530 -0.293
RESID 29 (G): CB 39.538 39.538 41.202 -1.664
RESID 29 (G): H 8.641 8.641 8.013 0.628
RESID 30 (A): N 123.752 123.752 122.066 1.686
RESID 30 (A): HA 3.971 3.971 4.188 -0.217
RESID 30 (A): C 180.548 180.548 179.904 0.644
RESID 30 (A): CA 54.957 54.957 53.976 0.981
RESID 30 (A): CB 18.068 18.068 18.163 -0.095
RESID 30 (A): H 7.972 7.972 7.394 0.578
RESID 31 (A): N 121.802 121.802 122.469 -0.667
RESID 31 (A): HA 4.098 4.098 3.983 0.115
RESID 31 (A): C 181.104 181.104 179.887 1.217
RESID 31 (A): CA 55.114 55.114 54.816 0.298
RESID 31 (A): CB 18.059 18.059 18.178 -0.119
RESID 31 (A): H 7.939 7.939 8.072 -0.133
RESID 32 (L): N 119.688 119.688 121.811 -2.123
RESID 32 (L): HA 4.009 4.009 4.190 -0.181
RESID 32 (L): C 178.190 178.190 178.708 -0.518
RESID 32 (L): CA 57.940 57.940 59.615 -1.675
RESID 32 (L): CB 41.814 41.814 42.000 -0.186
RESID 32 (L): H 8.307 8.307 7.911 0.396
RESID 33 (R): N 116.246 116.246 119.379 -3.133
RESID 33 (R): HA 3.838 3.838 4.136 -0.298
RESID 33 (R): C 180.166 180.166 178.419 1.747
RESID 33 (R): CA 61.569 61.569 59.059 2.510
RESID 33 (R): CB 30.611 30.611 30.274 0.337
RESID 33 (R): H 8.423 8.423 7.630 0.793
RESID 34 (S): N 113.170 113.170 112.727 0.443
RESID 34 (S): HA 4.252 4.252 4.477 -0.225
RESID 34 (S): C 176.666 176.666 176.012 0.654
RESID 34 (S): CA 61.557 61.557 60.984 0.573
RESID 34 (S): CB 62.846 62.846 62.417 0.429
RESID 34 (S): H 8.117 8.117 8.550 -0.433
RESID 35 (A): N 122.963 122.963 123.582 -0.619
RESID 35 (A): HA 3.933 3.933 4.044 -0.111
RESID 35 (A): C 178.921 178.921 179.081 -0.160
RESID 35 (A): CA 54.458 54.458 56.695 -2.237
RESID 35 (A): CB 17.949 17.949 18.957 -1.008
RESID 35 (A): H 7.705 7.705 7.362 0.343
RESID 36 (Y): N 112.831 112.831 119.797 -6.966
RESID 36 (Y): HA 3.929 3.929 4.642 -0.713
RESID 36 (Y): C 175.716 175.716 177.624 -1.908
RESID 36 (Y): CA 57.752 57.752 60.364 -2.612
RESID 36 (Y): CB 38.555 38.555 38.102 0.452
RESID 36 (Y): H 7.203 7.203 7.713 -0.510
RESID 37 (Q): N 121.418 121.418 120.246 1.172
RESID 37 (Q): HA 4.158 4.158 4.170 -0.012
RESID 37 (Q): C 177.510 177.510 176.852 0.658
RESID 37 (Q): CA 58.648 58.648 57.953 0.695
RESID 37 (Q): CB 28.301 28.301 28.495 -0.194
RESID 37 (Q): H 7.208 7.208 7.940 -0.732
RESID 38 (K): N 117.107 117.107 117.607 -0.500
RESID 38 (K): HA 3.985 3.985 4.357 -0.372
RESID 38 (K): C 179.007 179.007 177.023 1.984
RESID 38 (K): CA 59.160 59.160 57.538 1.623
RESID 38 (K): CB 31.695 31.695 32.786 -1.091
RESID 38 (K): H 8.443 8.443 7.744 0.699
RESID 39 (T): N 113.151 113.151 110.294 2.857
RESID 39 (T): HA 3.800 3.800 4.481 -0.681
RESID 39 (T): C 175.621 175.621 175.918 -0.297
RESID 39 (T): CA 67.238 67.238 62.634 4.604
RESID 39 (T): CB 69.537 69.537 71.220 -1.683
RESID 39 (T): H 7.610 7.610 7.855 -0.245
RESID 40 (I): N 114.958 114.958 121.396 -6.438
RESID 40 (I): HA 3.749 3.749 3.882 -0.133
RESID 40 (I): C 176.415 176.415 176.086 0.329
RESID 40 (I): CA 61.895 61.895 64.230 -2.335
RESID 40 (I): CB 36.414 36.414 37.185 -0.771
RESID 40 (I): H 7.132 7.132 7.900 -0.768
RESID 41 (E): N 118.462 118.462 117.662 0.800
RESID 41 (E): HA 4.127 4.127 4.573 -0.446
RESID 41 (E): C 176.616 176.616 175.492 1.124
RESID 41 (E): CA 56.205 56.205 56.335 -0.130
RESID 41 (E): CB 30.398 30.398 30.073 0.325
RESID 41 (E): H 7.117 7.117 8.082 -0.965
RESID 42 (E): N 120.052 120.052 119.180 0.872
RESID 42 (E): HA 4.138 4.138 4.735 -0.597
RESID 42 (E): C 176.811 176.811 173.997 2.814
RESID 42 (E): CA 56.154 56.154 56.067 0.087
RESID 42 (E): CB 30.896 30.896 29.326 1.570
RESID 42 (E): H 7.057 7.057 8.103 -1.046
RESID 43 (Q): HA 4.114 4.114 4.353 -0.239
RESID 43 (Q): C 176.198 176.198 176.127 0.071
RESID 43 (Q): CA 55.861 55.861 57.298 -1.438
RESID 43 (Q): CB 28.830 28.830 28.978 -0.148
RESID 44 (V): N 126.691 126.691 116.861 9.830
RESID 44 (V): HA 3.938 3.938 3.982 -0.044
RESID 44 (V): C 173.781 173.781 177.208 -3.427
RESID 44 (V): CA 61.374 61.374 64.019 -2.645
RESID 44 (V): CB 32.050 32.050 31.514 0.536
RESID 44 (V): H 8.584 8.584 8.234 0.350
RESID 45 (P): N 116.921 116.921 117.175 -0.254
RESID 45 (P): HA 4.329 4.329 4.374 -0.045
RESID 45 (P): C 177.782 177.782 177.845 -0.063
RESID 45 (P): CA 63.158 63.158 63.239 -0.081
RESID 45 (P): CB 33.342 33.342 32.269 1.073
RESID 45 (P): H 8.033 8.033 7.811 0.222
RESID 46 (D): N 125.229 125.229 122.351 2.878
RESID 46 (D): HA 4.220 4.220 4.875 -0.655
RESID 46 (D): C 177.904 177.904 174.247 3.657
RESID 46 (D): CA 58.082 58.082 49.820 8.262
RESID 46 (D): CB 40.505 40.505 41.805 -1.300
RESID 46 (D): H 8.856 8.856 7.567 1.289
RESID 47 (E): HA 4.140 4.140 4.556 -0.416
RESID 47 (E): C 179.690 179.690 175.570 4.120
RESID 47 (E): CA 59.409 59.409 56.423 2.986
RESID 47 (E): CB 28.722 28.722 31.083 -2.361
RESID 48 (M): N 115.509 115.509 117.987 -2.478
RESID 48 (M): HA 4.040 4.040 4.724 -0.684
RESID 48 (M): C 177.155 177.155 175.723 1.432
RESID 48 (M): CA 59.219 59.219 55.531 3.688
RESID 48 (M): CB 31.918 31.918 32.924 -1.006
RESID 48 (M): H 7.424 7.424 8.601 -1.177
RESID 49 (L): N 120.007 120.007 119.397 0.610
RESID 49 (L): HA 3.883 3.883 4.420 -0.537
RESID 49 (L): C 179.486 179.486 176.273 3.213
RESID 49 (L): CA 57.948 57.948 54.996 2.952
RESID 49 (L): CB 40.524 40.524 42.301 -1.777
RESID 49 (L): H 7.509 7.509 7.979 -0.470
RESID 50 (D): N 118.443 118.443 114.604 3.839
RESID 50 (D): HA 4.331 4.331 4.874 -0.543
RESID 50 (D): C 178.881 178.881 174.960 3.921
RESID 50 (D): CA 57.361 57.361 51.462 5.899
RESID 50 (D): CB 40.975 40.975 43.822 -2.847
RESID 50 (D): H 8.412 8.412 7.661 0.751
RESID 51 (L): N 118.483 118.483 121.699 -3.216
RESID 51 (L): HA 3.986 3.986 4.392 -0.406
RESID 51 (L): C 178.678 178.678 177.062 1.616
RESID 51 (L): CA 58.075 58.075 55.645 2.429
RESID 51 (L): CB 42.422 42.422 42.521 -0.099
RESID 51 (L): H 6.918 6.918 8.383 -1.465
RESID 52 (L): HA 3.876 3.876 4.216 -0.340
RESID 52 (L): C 180.304 180.304 175.237 5.067
RESID 52 (L): CA 58.043 58.043 55.885 2.158
RESID 52 (L): CB 40.890 40.890 42.244 -1.354
RESID 53 (N): N 117.281 117.281 112.281 5.000
RESID 53 (N): HA 4.434 4.434 4.484 -0.050
RESID 53 (N): C 177.479 177.479 176.012 1.467
RESID 53 (N): CA 55.288 55.288 53.052 2.236
RESID 53 (N): CB 37.923 37.923 38.717 -0.793
RESID 53 (N): H 8.103 8.103 7.829 0.274
RESID 54 (K): N 118.878 118.878 121.299 -2.421
RESID 54 (K): HA 4.198 4.198 4.137 0.061
RESID 54 (K): C 177.907 177.907 177.719 0.188
RESID 54 (K): CA 57.932 57.932 58.622 -0.690
RESID 54 (K): CB 32.590 32.590 32.537 0.053
RESID 54 (K): H 7.549 7.549 7.605 -0.056
RESID 55 (L): N 120.666 120.666 119.674 0.992
RESID 55 (L): HA 4.496 4.496 4.321 0.175
RESID 55 (L): C 176.584 176.584 178.169 -1.585
RESID 55 (L): CA 53.840 53.840 57.051 -3.211
RESID 55 (L): H 7.461 7.461 7.712 -0.251
RESID 56 (A): N 124.628 124.628 124.014 0.614
RESID 56 (A): HA 4.374 4.374 4.270 0.104
RESID 56 (A): C 177.003 177.003 179.882 -2.879
RESID 56 (A): CA 52.737 52.737 55.513 -2.776
RESID 56 (A): CB 18.967 18.967 18.412 0.555
RESID 56 (A): H 7.630 7.630 7.872 -0.242
RESID 57 (L): N 119.043 119.043 118.022 1.021
RESID 57 (L): HA 4.348 4.348 4.459 -0.111
RESID 57 (L): C 175.812 175.812 179.754 -3.942
RESID 57 (L): CA 55.147 55.147 54.643 0.504
RESID 57 (L): CB 42.248 42.248 40.767 1.481
RESID 57 (L): H 7.573 7.573 7.693 -0.120
RESID 58 (E): N 120.784 120.784 120.438 0.346
RESID 58 (E): HA 4.431 4.431 3.945 0.486
RESID 58 (E): C 176.211 176.211 178.762 -2.551
RESID 58 (E): CA 55.288 55.288 59.061 -3.773
RESID 58 (E): CB 30.453 30.453 28.963 1.490
RESID 58 (E): H 8.292 8.292 8.114 0.178
RESID 59 (L): N 124.198 124.198 118.661 5.537
RESID 59 (L): HA 4.440 4.440 4.046 0.394
RESID 59 (L): C 176.758 176.758 179.180 -2.422
RESID 59 (L): CA 55.124 55.124 56.102 -0.978
RESID 59 (L): CB 42.304 42.304 40.974 1.330
RESID 59 (L): H 8.569 8.569 7.495 1.074
RESID 60 (V): N 122.364 122.364 122.472 -0.108
RESID 60 (V): HA 4.429 4.429 3.907 0.522
RESID 60 (V): C 174.215 174.215 177.950 -3.735
RESID 60 (V): CA 59.799 59.799 65.537 -5.738
RESID 60 (V): CB 32.682 32.682 32.327 0.355
RESID 60 (V): H 8.087 8.087 7.653 0.434
RESID 61 (P): N 119.284 119.284 117.685 1.599
RESID 61 (P): HA 4.414 4.414 4.161 0.253
RESID 61 (P): C 178.983 178.983 178.831 0.152
RESID 61 (P): CA 63.324 63.324 65.978 -2.654
RESID 61 (P): CB 32.053 32.053 30.967 1.086
RESID 61 (P): H 8.786 8.786 8.708 0.078
RESID 62 (R): N 126.605 126.605 120.197 6.408
RESID 62 (R): HA 4.151 4.151 4.085 0.066
RESID 62 (R): C 181.116 181.116 177.487 3.629
RESID 62 (R): CA 57.397 57.397 57.821 -0.424
RESID 62 (R): H 7.951 7.951 7.638 0.313
RESID 63 (I): N 124.898 124.898 121.840 3.058
RESID 63 (I): HA 3.746 3.746 3.893 -0.146
RESID 63 (I): C 178.549 178.549 177.025 1.524
RESID 63 (I): CA 62.724 62.724 61.715 1.008
RESID 63 (I): CB 36.600 36.600 36.673 -0.073
RESID 63 (I): H 7.531 7.531 7.251 0.280
RESID 64 (W): N 122.035 122.035 121.774 0.261
RESID 64 (W): HA 3.448 3.448 3.719 -0.271
RESID 64 (W): C 178.053 178.053 177.560 0.493
RESID 64 (W): CA 60.765 60.765 61.540 -0.775
RESID 64 (W): CB 28.512 28.512 29.122 -0.610
RESID 64 (W): H 8.719 8.719 7.878 0.841
RESID 65 (A): N 119.840 119.840 119.622 0.218
RESID 65 (A): HA 3.586 3.586 3.834 -0.248
RESID 65 (A): C 180.275 180.275 179.410 0.865
RESID 65 (A): CA 54.704 54.704 54.751 -0.047
RESID 65 (A): CB 18.102 18.102 17.964 0.138
RESID 65 (A): H 8.518 8.518 7.931 0.587
RESID 66 (S): N 111.793 111.793 114.198 -2.405
RESID 66 (S): HA 4.156 4.156 4.215 -0.059
RESID 66 (S): C 175.194 175.194 175.757 -0.563
RESID 66 (S): CA 60.077 60.077 59.923 0.154
RESID 66 (S): CB 63.332 63.332 62.888 0.444
RESID 66 (S): H 7.435 7.435 7.463 -0.028
RESID 67 (A): N 123.331 123.331 122.508 0.823
RESID 67 (A): HA 4.158 4.158 4.350 -0.192
RESID 67 (A): C 177.940 177.940 178.084 -0.144
RESID 67 (A): CA 53.136 53.136 54.194 -1.058
RESID 67 (A): CB 19.077 19.077 19.320 -0.243
RESID 67 (A): H 7.367 7.367 7.464 -0.097
RESID 68 (N): N 116.184 116.184 115.533 0.651
RESID 68 (N): HA 4.393 4.393 4.348 0.045
RESID 68 (N): C 175.253 175.253 176.227 -0.974
RESID 68 (N): CA 53.533 53.533 54.747 -1.214
RESID 68 (N): CB 38.521 38.521 38.113 0.408
RESID 68 (N): H 7.561 7.561 7.562 -0.001
RESID 69 (A): N 123.512 123.512 120.209 3.303
RESID 69 (A): HA 4.110 4.110 4.276 -0.166
RESID 69 (A): C 177.945 177.945 177.226 0.719
RESID 69 (A): CA 53.558 53.558 53.053 0.505
RESID 69 (A): CB 18.899 18.899 18.760 0.139
RESID 69 (A): H 7.717 7.717 7.319 0.398
RESID 70 (D): N 118.059 118.059 117.231 0.828
RESID 70 (D): HA 4.594 4.594 4.654 -0.060
RESID 70 (D): C 176.717 176.717 176.022 0.695
RESID 70 (D): CA 54.541 54.541 53.659 0.882
RESID 70 (D): CB 41.151 41.151 41.724 -0.573
RESID 70 (D): H 8.083 8.083 7.275 0.808
RESID 71 (G): N 108.461 108.461 108.154 0.307
RESID 71 (G): C 174.205 174.205 175.532 -1.327
RESID 71 (G): CA 45.419 45.419 45.989 -0.570
RESID 71 (G): H 7.943 7.943 7.354 0.589
RESID 72 (E): N 120.519 120.519 118.053 2.466
RESID 72 (E): HA 4.296 4.296 4.019 0.277
RESID 72 (E): C 176.563 176.563 175.963 0.600
RESID 72 (E): CA 56.432 56.432 57.435 -1.003
RESID 72 (E): CB 30.443 30.443 29.980 0.463
RESID 72 (E): H 8.131 8.131 8.280 -0.149
RESID 73 (A): N 125.291 125.291 119.553 5.738
RESID 73 (A): HA 4.297 4.297 4.575 -0.278
RESID 73 (A): C 177.768 177.768 175.336 2.432
RESID 73 (A): CA 52.609 52.609 52.089 0.520
RESID 73 (A): CB 19.015 19.015 21.220 -2.205
RESID 73 (A): H 8.251 8.251 7.513 0.738
RESID 74 (Q): N 119.622 119.622 118.797 0.825
RESID 74 (Q): HA 4.409 4.409 4.503 -0.094
RESID 74 (Q): C 176.325 176.325 175.513 0.812
RESID 74 (Q): CA 55.800 55.800 55.951 -0.151
RESID 74 (Q): CB 29.411 29.411 29.709 -0.298
RESID 74 (Q): H 8.353 8.353 8.636 -0.283
RESID 75 (T): N 115.042 115.042 113.442 1.600
RESID 75 (T): HA 4.411 4.411 4.532 -0.121
RESID 75 (T): C 174.499 174.499 173.087 1.412
RESID 75 (T): CA 61.662 61.662 60.742 0.920
RESID 75 (T): CB 69.929 69.929 69.790 0.139
RESID 75 (T): H 8.203 8.203 7.468 0.735
RESID 76 (S): N 117.951 117.951 115.025 2.926
RESID 76 (S): HA 4.471 4.471 4.884 -0.413
RESID 76 (S): C 174.494 174.494 174.432 0.062
RESID 76 (S): CA 58.361 58.361 57.696 0.665
RESID 76 (S): CB 63.915 63.915 64.599 -0.684
RESID 76 (S): H 8.351 8.351 8.347 0.004
RESID 77 (Q): N 122.561 122.561 123.559 -0.998
RESID 77 (Q): HA 4.405 4.405 4.262 0.143
RESID 77 (Q): C 175.964 175.964 174.967 0.997
RESID 77 (Q): CA 55.818 55.818 56.688 -0.870
RESID 77 (Q): CB 29.414 29.414 29.534 -0.120
RESID 77 (Q): H 8.451 8.451 7.671 0.780
RESID 78 (S): N 116.941 116.941 118.002 -1.061
RESID 78 (S): HA 4.471 4.471 4.637 -0.166
RESID 78 (S): C 174.388 174.388 173.123 1.265
RESID 78 (S): CA 58.309 58.309 56.491 1.818
RESID 78 (S): CB 64.014 64.014 64.237 -0.223
RESID 78 (S): H 8.362 8.362 8.325 0.037
RESID 79 (D): N 122.491 122.491 120.734 1.757
RESID 79 (D): HA 4.632 4.632 4.799 -0.167
RESID 79 (D): C 176.035 176.035 175.607 0.428
RESID 79 (D): CA 54.279 54.279 53.510 0.769
RESID 79 (D): CB 41.061 41.061 41.201 -0.140
RESID 79 (D): H 8.372 8.372 8.690 -0.318
RESID 80 (A): N 123.649 123.649 122.547 1.102
RESID 80 (A): HA 4.299 4.299 4.237 0.062
RESID 80 (A): C 177.238 177.238 178.539 -1.301
RESID 80 (A): CA 52.541 52.541 52.312 0.229
RESID 80 (A): CB 19.484 19.484 19.539 -0.055
RESID 80 (A): H 8.141 8.141 7.487 0.654
RESID 81 (E): N 119.246 119.246 119.542 -0.296
RESID 81 (E): HA 4.383 4.383 4.179 0.204
RESID 81 (E): C 176.912 176.912 177.128 -0.216
RESID 81 (E): CA 56.000 56.000 57.212 -1.212
RESID 81 (E): CB 31.218 31.218 30.038 1.180
RESID 81 (E): H 8.313 8.313 8.578 -0.265
RESID 82 (G): N 109.355 109.355 106.984 2.371
RESID 82 (G): C 175.179 175.179 174.629 0.550
RESID 82 (G): CA 45.641 45.641 44.944 0.697
RESID 82 (G): H 8.424 8.424 8.088 0.336
RESID 83 (T): N 114.452 114.452 113.747 0.705
RESID 83 (T): HA 4.066 4.066 4.521 -0.455
RESID 83 (T): C 176.124 176.124 173.972 2.152
RESID 83 (T): CA 63.998 63.998 61.616 2.382
RESID 83 (T): CB 69.002 69.002 69.465 -0.463
RESID 83 (T): H 8.272 8.272 7.855 0.417
RESID 84 (E): N 122.854 122.854 119.279 3.575
RESID 84 (E): HA 3.920 3.920 4.424 -0.504
RESID 84 (E): C 177.003 177.003 176.808 0.195
RESID 84 (E): CA 58.507 58.507 57.548 0.959
RESID 84 (E): CB 28.843 28.843 29.978 -1.135
RESID 84 (E): H 8.680 8.680 8.364 0.316
RESID 85 (A): N 121.628 121.628 123.735 -2.107
RESID 85 (A): HA 3.972 3.972 4.155 -0.183
RESID 85 (A): C 179.960 179.960 178.204 1.756
RESID 85 (A): CA 54.795 54.795 54.376 0.419
RESID 85 (A): CB 18.426 18.426 18.257 0.169
RESID 85 (A): H 7.790 7.790 8.523 -0.733
RESID 86 (V): N 118.470 118.470 117.731 0.739
RESID 86 (V): HA 3.707 3.707 3.899 -0.192
RESID 86 (V): C 177.659 177.659 176.264 1.395
RESID 86 (V): CA 65.410 65.410 63.713 1.697
RESID 86 (V): CB 31.753 31.753 31.657 0.096
RESID 86 (V): H 7.721 7.721 7.817 -0.096
RESID 87 (A): N 122.747 122.747 118.711 4.036
RESID 87 (A): HA 3.999 3.999 4.322 -0.323
RESID 87 (A): C 179.414 179.414 178.425 0.989
RESID 87 (A): CA 55.075 55.075 53.553 1.522
RESID 87 (A): CB 18.109 18.109 18.756 -0.647
RESID 87 (A): H 7.864 7.864 7.473 0.391
RESID 88 (R): N 116.481 116.481 119.898 -3.417
RESID 88 (R): HA 4.022 4.022 4.439 -0.417
RESID 88 (R): C 178.564 178.564 178.147 0.417
RESID 88 (R): CA 58.902 58.902 57.665 1.237
RESID 88 (R): CB 30.143 30.143 31.434 -1.291
RESID 88 (R): H 8.294 8.294 7.723 0.571
RESID 89 (A): N 121.255 121.255 121.999 -0.744
RESID 89 (A): HA 4.159 4.159 4.157 0.002
RESID 89 (A): C 179.693 179.693 177.519 2.174
RESID 89 (A): CA 54.490 54.490 54.234 0.256
RESID 89 (A): CB 18.279 18.279 18.649 -0.370
RESID 89 (A): H 7.863 7.863 8.357 -0.494
RESID 90 (R): N 116.570 116.570 112.593 3.977
RESID 90 (R): HA 4.152 4.152 4.428 -0.276
RESID 90 (R): C 178.476 178.476 175.302 3.174
RESID 90 (R): CA 58.249 58.249 56.187 2.062
RESID 90 (R): CB 29.557 29.557 31.726 -2.169
RESID 90 (R): H 7.869 7.869 7.946 -0.077
RESID 91 (L): N 118.295 118.295 119.226 -0.931
RESID 91 (L): HA 4.213 4.213 4.703 -0.490
RESID 91 (L): C 179.399 179.399 177.284 2.115
RESID 91 (L): CA 57.384 57.384 53.489 3.895
RESID 91 (L): CB 42.139 42.139 42.001 0.138
RESID 91 (L): H 8.051 8.051 7.791 0.260
RESID 92 (A): N 120.491 120.491 123.615 -3.124
RESID 92 (A): HA 4.088 4.088 4.119 -0.031
RESID 92 (A): C 178.190 178.190 177.786 0.404
RESID 92 (A): CA 54.269 54.269 54.498 -0.229
RESID 92 (A): CB 18.855 18.855 18.653 0.202
RESID 92 (A): H 7.931 7.931 7.907 0.024
RESID 93 (R): N 114.593 114.593 115.609 -1.016
RESID 93 (R): HA 4.304 4.304 4.509 -0.205
RESID 93 (R): CA 56.024 56.024 54.981 1.043
RESID 93 (R): CB 30.506 30.506 30.743 -0.237
RESID 93 (R): H 7.448 7.448 7.615 -0.167
RESID 94 (M): N 118.509 118.509 120.424 -1.915
RESID 94 (M): HA 4.553 4.553 4.316 0.237
RESID 94 (M): C 176.559 176.559 176.301 0.258
RESID 94 (M): CA 55.393 55.393 56.679 -1.286
RESID 94 (M): CB 34.235 34.235 33.514 0.721
RESID 94 (M): H 7.392 7.392 7.560 -0.168
RESID 95 (T): N 114.581 114.581 121.512 -6.931
RESID 95 (T): HA 4.539 4.539 4.322 0.217
RESID 95 (T): C 173.772 173.772 174.081 -0.309
RESID 95 (T): CA 60.392 60.392 62.650 -2.258
RESID 95 (T): CB 68.067 68.067 68.568 -0.501
RESID 95 (T): H 8.707 8.707 8.635 0.072
RESID 96 (P): HA 4.588 4.588 4.342 0.246
RESID 96 (P): CA 66.116 66.116 65.154 0.962
RESID 96 (P): CB 32.251 32.251 31.998 0.253
RESID 97 (L): N 117.653 117.653 115.081 2.572
RESID 97 (L): HA 4.179 4.179 4.574 -0.395
RESID 97 (L): C 178.696 178.696 178.003 0.693
RESID 97 (L): CA 58.228 58.228 56.514 1.714
RESID 97 (L): CB 42.118 42.118 42.458 -0.340
RESID 97 (L): H 8.446 8.446 7.642 0.804
RESID 98 (S): N 115.237 115.237 117.475 -2.238
RESID 98 (S): HA 4.063 4.063 4.153 -0.090
RESID 98 (S): C 177.476 177.476 176.271 1.205
RESID 98 (S): CA 62.594 62.594 61.998 0.596
RESID 98 (S): CB 62.761 62.761 62.886 -0.125
RESID 98 (S): H 7.606 7.606 7.770 -0.164
RESID 100 (Q): N 116.092 116.092 118.134 -2.042
RESID 100 (Q): HA 3.894 3.894 4.050 -0.156
RESID 100 (Q): C 177.312 177.312 177.897 -0.585
RESID 100 (Q): CA 59.961 59.961 58.291 1.670
RESID 100 (Q): CB 30.287 30.287 28.473 1.814
RESID 100 (Q): H 8.114 8.114 7.454 0.660
RESID 101 (A): N 119.600 119.600 122.508 -2.908
RESID 101 (A): HA 3.717 3.717 4.015 -0.298
RESID 101 (A): C 179.839 179.839 179.183 0.656
RESID 101 (A): CA 56.245 56.245 54.981 1.264
RESID 101 (A): CB 19.015 19.015 18.484 0.531
RESID 101 (A): H 8.219 8.219 7.894 0.325
RESID 102 (L): N 118.335 118.335 120.738 -2.403
RESID 102 (L): HA 3.992 3.992 4.160 -0.168
RESID 102 (L): C 177.775 177.775 178.195 -0.420
RESID 102 (L): CA 58.090 58.090 57.892 0.198
RESID 102 (L): CB 41.880 41.880 42.203 -0.323
RESID 102 (L): H 8.467 8.467 7.739 0.728
RESID 103 (L): N 116.545 116.545 111.986 4.559
RESID 103 (L): HA 4.022 4.022 4.284 -0.262
RESID 103 (L): C 180.134 180.134 177.150 2.984
RESID 103 (L): CA 58.211 58.211 56.347 1.864
RESID 103 (L): CB 42.174 42.174 41.394 0.780
RESID 103 (L): H 8.661 8.661 7.403 1.258
RESID 104 (L): N 117.610 117.610 116.117 1.493
RESID 104 (L): HA 3.895 3.895 4.548 -0.653
RESID 104 (L): C 177.169 177.169 176.553 0.616
RESID 104 (L): CA 57.934 57.934 54.769 3.165
RESID 104 (L): CB 42.610 42.610 43.501 -0.891
RESID 104 (L): H 9.043 9.043 7.095 1.948
RESID 105 (T): N 105.604 105.604 106.699 -1.095
RESID 105 (T): HA 4.932 4.932 4.646 0.286
RESID 105 (T): C 176.239 176.239 174.811 1.428
RESID 105 (T): CA 61.398 61.398 62.100 -0.702
RESID 105 (T): CB 69.252 69.252 70.135 -0.882
RESID 105 (T): H 7.253 7.253 7.526 -0.273
RESID 106 (A): N 124.411 124.411 123.667 0.744
RESID 106 (A): HA 4.268 4.268 4.601 -0.333
RESID 106 (A): C 177.922 177.922 177.153 0.769
RESID 106 (A): CA 54.531 54.531 53.760 0.771
RESID 106 (A): CB 18.565 18.565 19.329 -0.764
RESID 106 (A): H 8.555 8.555 8.150 0.405
RESID 107 (M): N 114.098 114.098 116.906 -2.808
RESID 107 (M): HA 4.277 4.277 4.496 -0.219
RESID 107 (M): C 177.201 177.201 176.154 1.047
RESID 107 (M): CA 58.804 58.804 56.401 2.403
RESID 107 (M): CB 34.074 34.074 33.662 0.412
RESID 107 (M): H 7.167 7.167 7.968 -0.801
RESID 108 (E): N 112.646 112.646 119.139 -6.493
RESID 108 (E): HA 3.882 3.882 4.324 -0.442
RESID 108 (E): C 177.508 177.508 176.720 0.788
RESID 108 (E): CA 56.268 56.268 56.458 -0.190
RESID 108 (E): CB 30.219 30.219 30.262 -0.043
RESID 108 (E): H 8.292 8.292 8.024 0.268
RESID 109 (G): N 104.766 104.766 109.106 -4.340
RESID 109 (G): CA 46.196 46.196 45.520 0.676
RESID 109 (G): H 6.709 6.709 8.424 -1.715
RESID 110 (F): N 119.474 119.474 119.393 0.081
RESID 110 (F): HA 4.531 4.531 4.273 0.258
RESID 110 (F): C 176.324 176.324 176.538 -0.214
RESID 110 (F): CA 59.275 59.275 58.963 0.312
RESID 110 (F): CB 38.296 38.296 39.259 -0.963
RESID 110 (F): H 8.304 8.304 7.826 0.478
RESID 111 (S): N 118.645 118.645 118.984 -0.339
RESID 111 (S): HA 4.524 4.524 4.586 -0.062
RESID 111 (S): CA 55.986 55.986 57.473 -1.487
RESID 111 (S): CB 62.544 62.544 63.558 -1.014
RESID 111 (S): H 9.382 9.382 8.757 0.625
RESID 112 (P): HA 3.998 3.998 4.411 -0.413
RESID 112 (P): CA 66.492 66.492 65.079 1.413
RESID 112 (P): CB 31.558 31.558 31.950 -0.392
RESID 113 (E): N 115.662 115.662 118.501 -2.839
RESID 113 (E): HA 4.083 4.083 4.179 -0.096
RESID 113 (E): C 179.203 179.203 178.303 0.900
RESID 113 (E): CA 59.923 59.923 59.516 0.407
RESID 113 (E): CB 28.823 28.823 29.466 -0.643
RESID 113 (E): H 8.779 8.779 8.518 0.261
RESID 114 (D): N 123.512 123.512 119.721 3.791
RESID 114 (D): HA 4.423 4.423 4.616 -0.193
RESID 114 (D): CA 56.877 56.877 56.792 0.085
RESID 114 (D): CB 40.109 40.109 40.688 -0.579
RESID 114 (D): H 7.846 7.846 7.753 0.093
RESID 115 (A): N 121.791 121.791 121.351 0.440
RESID 115 (A): HA 3.646 3.646 4.186 -0.540
RESID 115 (A): C 178.162 178.162 178.301 -0.139
RESID 115 (A): CA 55.078 55.078 54.172 0.906
RESID 115 (A): CB 17.851 17.851 18.477 -0.626
RESID 115 (A): H 8.922 8.922 8.254 0.668
RESID 116 (A): N 120.275 120.275 120.390 -0.115
RESID 116 (A): HA 3.610 3.610 4.163 -0.553
RESID 116 (A): C 179.685 179.685 178.597 1.088
RESID 116 (A): CA 55.636 55.636 54.071 1.565
RESID 116 (A): CB 18.007 18.007 19.393 -1.386
RESID 116 (A): H 8.399 8.399 7.464 0.935
RESID 117 (Y): N 118.295 118.295 120.537 -2.242
RESID 117 (Y): HA 4.186 4.186 4.244 -0.058
RESID 117 (Y): C 177.179 177.179 176.882 0.297
RESID 117 (Y): CA 59.929 59.929 60.556 -0.627
RESID 117 (Y): CB 37.733 37.733 38.579 -0.846
RESID 117 (Y): H 7.168 7.168 7.589 -0.421
RESID 118 (L): N 117.458 117.458 114.801 2.657
RESID 118 (L): HA 3.589 3.589 3.928 -0.339
RESID 118 (L): C 178.388 178.388 176.812 1.576
RESID 118 (L): CA 57.680 57.680 55.444 2.236
RESID 118 (L): CB 42.281 42.281 41.902 0.379
RESID 118 (L): H 7.595 7.595 7.504 0.091
RESID 119 (I): N 111.908 111.908 110.422 1.486
RESID 119 (I): HA 4.159 4.159 4.389 -0.230
RESID 119 (I): C 174.157 174.157 175.363 -1.206
RESID 119 (I): CA 61.204 61.204 59.859 1.345
RESID 119 (I): CB 38.122 38.122 39.700 -1.579
RESID 119 (I): H 7.964 7.964 7.215 0.749
RESID 120 (E): N 118.108 118.108 120.583 -2.475
RESID 120 (E): HA 3.791 3.791 3.987 -0.196
RESID 120 (E): C 175.575 175.575 175.230 0.345
RESID 120 (E): CA 57.315 57.315 57.536 -0.221
RESID 120 (E): CB 26.716 26.716 27.757 -1.041
RESID 120 (E): H 7.710 7.710 7.844 -0.134
RESID 121 (V): N 110.769 110.769 114.802 -4.033
RESID 121 (V): HA 4.674 4.674 4.570 0.104
RESID 121 (V): C 174.543 174.543 174.486 0.057
RESID 121 (V): CA 58.523 58.523 60.203 -1.680
RESID 121 (V): CB 34.907 34.907 34.272 0.635
RESID 121 (V): H 7.638 7.638 8.160 -0.522
RESID 122 (D): N 118.514 118.514 118.945 -0.431
RESID 122 (D): HA 4.715 4.715 4.873 -0.158
RESID 122 (D): C 178.242 178.242 177.302 0.940
RESID 122 (D): CA 54.115 54.115 53.796 0.319
RESID 122 (D): CB 42.831 42.831 42.760 0.071
RESID 122 (D): H 8.439 8.439 8.431 0.008
RESID 123 (T): N 118.509 118.509 116.486 2.023
RESID 123 (T): HA 3.587 3.587 4.221 -0.634
RESID 123 (T): C 176.517 176.517 176.535 -0.018
RESID 123 (T): CA 67.116 67.116 66.207 0.909
RESID 123 (T): CB 68.163 68.163 69.006 -0.843
RESID 123 (T): H 8.475 8.475 8.459 0.016
RESID 124 (S): N 115.600 115.600 115.527 0.073
RESID 124 (S): HA 4.191 4.191 4.283 -0.092
RESID 124 (S): C 176.250 176.250 176.319 -0.069
RESID 124 (S): CA 61.223 61.223 60.846 0.377
RESID 124 (S): CB 62.415 62.415 62.716 -0.301
RESID 124 (S): H 8.469 8.469 8.400 0.069
RESID 125 (E): N 122.460 122.460 121.938 0.522
RESID 125 (E): HA 4.258 4.258 4.191 0.067
RESID 125 (E): C 178.344 178.344 178.791 -0.447
RESID 125 (E): CA 58.119 58.119 58.858 -0.739
RESID 125 (E): CB 29.569 29.569 29.390 0.179
RESID 125 (E): H 7.658 7.658 7.709 -0.051
RESID 126 (V): N 119.223 119.223 119.799 -0.576
RESID 126 (V): HA 3.328 3.328 3.638 -0.310
RESID 126 (V): C 177.025 177.025 177.965 -0.940
RESID 126 (V): CA 67.909 67.909 67.070 0.839
RESID 126 (V): CB 31.310 31.310 31.206 0.104
RESID 126 (V): H 7.615 7.615 7.497 0.118
RESID 127 (E): N 116.926 116.926 118.899 -1.973
RESID 127 (E): HA 4.002 4.002 4.013 -0.011
RESID 127 (E): C 179.487 179.487 179.109 0.378
RESID 127 (E): CA 59.853 59.853 59.944 -0.091
RESID 127 (E): CB 29.248 29.248 29.075 0.173
RESID 127 (E): H 7.890 7.890 7.776 0.114
RESID 128 (T): N 116.864 116.864 117.072 -0.208
RESID 128 (T): HA 3.939 3.939 4.172 -0.233
RESID 128 (T): C 176.124 176.124 176.449 -0.325
RESID 128 (T): CA 66.483 66.483 67.053 -0.570
RESID 128 (T): CB 68.625 68.625 68.509 0.116
RESID 128 (T): H 7.698 7.698 7.575 0.123
RESID 129 (L): N 122.842 122.842 121.486 1.356
RESID 129 (L): HA 4.022 4.022 4.123 -0.101
RESID 129 (L): CA 57.996 57.996 57.938 0.058
RESID 129 (L): CB 42.173 42.173 41.747 0.426
RESID 129 (L): H 8.439 8.439 8.253 0.186
RESID 130 (V): N 119.665 119.665 114.656 5.009
RESID 130 (V): HA 3.473 3.473 3.993 -0.520
RESID 130 (V): C 177.491 177.491 177.495 -0.004
RESID 130 (V): CA 67.591 67.591 65.292 2.299
RESID 130 (V): CB 31.490 31.490 31.030 0.460
RESID 130 (V): H 8.448 8.448 8.140 0.308
RESID 131 (T): N 116.355 116.355 118.028 -1.673
RESID 131 (T): HA 3.839 3.839 4.028 -0.189
RESID 131 (T): CA 67.282 67.282 67.652 -0.370
RESID 131 (T): CB 68.490 68.490 68.481 0.009
RESID 131 (T): H 8.180 8.180 7.604 0.576
RESID 132 (E): N 121.882 121.882 120.071 1.811
RESID 132 (E): HA 4.086 4.086 4.227 -0.141
RESID 132 (E): C 177.003 177.003 178.415 -1.412
RESID 132 (E): CA 59.452 59.452 58.560 0.892
RESID 132 (E): CB 29.247 29.247 29.188 0.059
RESID 132 (E): H 8.317 8.317 7.970 0.347
RESID 133 (A): N 123.361 123.361 122.215 1.146
RESID 133 (A): HA 4.179 4.179 4.189 -0.010
RESID 133 (A): C 180.131 180.131 179.542 0.589
RESID 133 (A): CA 55.354 55.354 54.927 0.427
RESID 133 (A): CB 19.886 19.886 18.704 1.182
RESID 133 (A): H 8.125 8.125 7.492 0.633
RESID 134 (L): N 116.750 116.750 116.438 0.312
RESID 134 (L): HA 3.998 3.998 4.211 -0.213
RESID 134 (L): C 179.663 179.663 178.588 1.075
RESID 134 (L): CA 57.583 57.583 57.686 -0.103
RESID 134 (L): CB 41.334 41.334 40.839 0.495
RESID 134 (L): H 8.497 8.497 8.193 0.304
RESID 135 (A): N 122.299 122.299 123.507 -1.208
RESID 135 (A): HA 4.207 4.207 4.400 -0.193
RESID 135 (A): C 180.454 180.454 179.334 1.120
RESID 135 (A): CA 54.831 54.831 54.638 0.193
RESID 135 (A): CB 17.922 17.922 18.716 -0.794
RESID 135 (A): H 8.027 8.027 7.595 0.432
RESID 136 (E): N 119.193 119.193 117.216 1.977
RESID 136 (E): HA 4.184 4.184 4.149 0.035
RESID 136 (E): C 179.003 179.003 178.612 0.391
RESID 136 (E): CA 58.546 58.546 58.484 0.062
RESID 136 (E): CB 29.330 29.330 29.500 -0.170
RESID 136 (E): H 7.943 7.943 7.695 0.248
RESID 137 (I): N 119.392 119.392 121.552 -2.160
RESID 137 (I): HA 3.712 3.712 3.805 -0.093
RESID 137 (I): C 177.681 177.681 177.612 0.069
RESID 137 (I): CA 64.879 64.879 63.620 1.259
RESID 137 (I): CB 37.929 37.929 37.985 -0.056
RESID 137 (I): H 7.908 7.908 7.433 0.475
RESID 139 (K): N 119.181 119.181 119.052 0.129
RESID 139 (K): HA 4.028 4.028 4.240 -0.212
RESID 139 (K): C 178.523 178.523 177.484 1.039
RESID 139 (K): CA 58.839 58.839 57.674 1.165
RESID 139 (K): CB 32.704 32.704 33.039 -0.335
RESID 139 (K): H 7.849 7.849 7.844 0.005
RESID 140 (Q): N 118.425 118.425 115.258 3.167
RESID 140 (Q): HA 4.223 4.223 4.448 -0.225
RESID 140 (Q): C 176.396 176.396 176.135 0.261
RESID 140 (Q): CA 57.173 57.173 55.834 1.339
RESID 140 (Q): CB 29.214 29.214 30.411 -1.197
RESID 140 (Q): H 8.051 8.051 7.721 0.330
RESID 141 (T): N 114.618 114.618 114.009 0.609
RESID 141 (T): HA 4.102 4.102 3.770 0.332
RESID 141 (T): C 175.531 175.531 173.569 1.962
RESID 141 (T): CA 64.179 64.179 64.123 0.056
RESID 141 (T): CB 69.315 69.315 68.121 1.194
RESID 141 (T): H 8.129 8.129 8.388 -0.259
RESID 142 (R): N 121.998 121.998 118.124 3.874
RESID 142 (R): HA 4.210 4.210 4.543 -0.333
RESID 142 (R): C 176.918 176.918 174.197 2.721
RESID 142 (R): CA 57.224 57.224 54.804 2.420
RESID 142 (R): CB 30.317 30.317 34.517 -4.200
RESID 142 (R): H 8.087 8.087 7.705 0.382
RESID 143 (A): N 122.684 122.684 121.955 0.729
RESID 143 (A): HA 4.207 4.207 4.900 -0.693
RESID 143 (A): C 178.376 178.376 177.171 1.205
RESID 143 (A): CA 53.303 53.303 52.007 1.296
RESID 143 (A): CB 18.612 18.612 19.947 -1.335
RESID 143 (A): H 7.923 7.923 8.442 -0.519
RESID 144 (L): N 119.264 119.264 118.863 0.401
RESID 144 (L): HA 4.234 4.234 4.236 -0.002
RESID 144 (L): C 177.683 177.683 177.534 0.149
RESID 144 (L): CA 55.597 55.597 56.279 -0.682
RESID 144 (L): CB 42.169 42.169 40.745 1.424
RESID 144 (L): H 7.876 7.876 8.133 -0.257
RESID 145 (E): N 119.841 119.841 117.533 2.308
RESID 145 (E): HA 4.213 4.213 4.388 -0.175
RESID 145 (E): C 176.378 176.378 175.748 0.630
RESID 145 (E): CA 56.713 56.713 56.531 0.182
RESID 145 (E): CB 30.119 30.119 30.727 -0.608
RESID 145 (E): H 8.010 8.010 8.148 -0.138
RESID 146 (L): N 121.776 121.776 117.466 4.310
RESID 146 (L): HA 4.297 4.297 4.938 -0.641
RESID 146 (L): C 176.918 176.918 174.047 2.871
RESID 146 (L): CA 55.151 55.151 53.849 1.302
RESID 146 (L): CB 42.301 42.301 44.748 -2.447
RESID 146 (L): H 7.962 7.962 7.748 0.214
RESID 147 (V): N 121.369 121.369 114.012 7.357
RESID 147 (V): HA 4.353 4.353 4.627 -0.274
RESID 147 (V): C 174.160 174.160 174.041 0.119
RESID 147 (V): CA 59.838 59.838 59.250 0.588
RESID 147 (V): CB 32.598 32.598 32.558 0.040
RESID 147 (V): H 7.815 7.815 8.146 -0.331
RESID 148 (P): HA 4.376 4.376 4.463 -0.087
RESID 148 (P): CA 63.103 63.103 63.159 -0.056
RESID 148 (P): CB 32.014 32.014 32.441 -0.427
RESID 149 (R): N 121.846 121.846 118.430 3.416
RESID 149 (R): HA 4.378 4.378 4.596 -0.218
RESID 149 (R): C 176.995 176.995 175.199 1.796
RESID 149 (R): CA 56.347 56.347 55.266 1.081
RESID 149 (R): CB 30.784 30.784 31.683 -0.899
RESID 149 (R): H 8.445 8.445 8.153 0.292
RESID 150 (G): N 109.882 109.882 106.564 3.318
RESID 150 (G): C 174.014 174.014 173.600 0.414
RESID 150 (G): CA 45.088 45.088 45.011 0.077
RESID 150 (G): H 8.439 8.439 8.155 0.284
RESID 151 (S): N 115.455 115.455 114.218 1.237
RESID 151 (S): HA 4.454 4.454 4.430 0.024
RESID 151 (S): C 174.617 174.617 174.672 -0.055
RESID 151 (S): CA 58.269 58.269 58.001 0.268
RESID 151 (S): CB 63.863 63.863 63.642 0.220
RESID 151 (S): H 8.149 8.149 9.017 -0.868
RESID 152 (H): N 121.149 121.149 120.091 1.058
RESID 152 (H): HA 4.065 4.065 4.850 -0.785
RESID 152 (H): C 175.965 175.965 173.739 2.226
RESID 152 (H): CA 62.285 62.285 56.757 5.529
RESID 152 (H): CB 32.655 32.655 30.290 2.365
RESID 152 (H): H 8.099 8.099 8.449 -0.350
RESID 153 (H): N 123.763 123.763 118.331 5.432
RESID 153 (H): HA 4.524 4.524 4.410 0.114
RESID 153 (H): C 176.028 176.028 173.550 2.478
RESID 153 (H): CA 56.388 56.388 55.309 1.079
RESID 153 (H): CB 30.514 30.514 31.354 -0.840
RESID 153 (H): H 8.348 8.348 8.291 0.057
N HA C CA CB H
RESID 4 (L): 4.959 0.587 ----- -3.675 ----- 0.411
RESID 5 (P): 0.152 0.026 1.890 -0.249 0.488 -0.079
RESID 6 (G): 4.611 -0.337 0.234 0.992 -1.031 0.595
RESID 7 (N): 1.263 -0.328 -0.869 -0.571 -1.074 0.629
RESID 8 (K): 0.749 -0.252 0.821 -4.196 2.602 0.115
RESID 9 (D): ----- 0.090 1.057 -0.594 0.945 -----
RESID 10 (K): 6.060 -0.224 -1.201 1.581 -0.685 0.492
RESID 11 (K): -0.336 -0.012 0.063 -5.309 2.441 0.689
RESID 12 (A): ----- -0.125 -0.908 -1.069 0.671 -----
RESID 13 (S): -0.070 0.049 -1.630 -2.445 0.889 0.263
RESID 14 (L): 3.398 0.034 1.909 0.700 0.324 0.317
RESID 15 (K): 6.112 0.112 -2.466 -1.056 0.356 0.496
RESID 16 (K): 1.839 -0.331 -0.352 -2.860 0.894 0.663
RESID 17 (S): 12.455 -0.251 -2.401 -1.114 -0.233 1.096
RESID 18 (P): -6.596 0.516 0.495 -0.749 ----- 1.401
RESID 19 (A): 1.243 0.118 0.799 -1.249 -0.014 0.920
RESID 20 (K): 6.157 -0.325 0.572 -0.039 -0.547 0.713
RESID 21 (V): 3.602 -0.207 0.305 -1.513 0.696 0.959
RESID 22 (Q): 7.907 -0.210 -0.718 -0.063 0.774 0.687
RESID 23 (S): -0.511 0.063 2.616 -0.624 ----- -0.277
RESID 24 (K): 5.028 -0.300 0.128 3.078 -1.395 0.706
RESID 25 (D): -7.672 0.016 -1.531 -1.704 0.155 -0.799
RESID 26 (R): 0.894 0.093 -1.634 -2.256 -0.295 0.369
RESID 27 (D): 0.432 0.400 -1.237 -1.759 0.624 0.429
RESID 28 (M): 4.029 0.144 1.057 -0.284 ----- 0.330
RESID 29 (G): -2.586 -0.139 -1.402 -0.293 -1.664 0.628
RESID 30 (A): 1.686 -0.217 0.644 0.981 -0.095 0.578
RESID 31 (A): -0.667 0.115 1.217 0.298 -0.119 -0.133
RESID 32 (L): -2.123 -0.181 -0.518 -1.675 -0.186 0.396
RESID 33 (R): -3.133 -0.298 1.747 2.510 0.337 0.793
RESID 34 (S): 0.443 -0.225 0.654 0.573 0.429 -0.433
RESID 35 (A): -0.619 -0.111 -0.160 -2.237 -1.008 0.343
RESID 36 (Y): -6.966 -0.713 -1.908 -2.612 0.452 -0.510
RESID 37 (Q): 1.172 -0.012 0.658 0.695 -0.194 -0.732
RESID 38 (K): -0.500 -0.372 1.984 1.623 -1.091 0.699
RESID 39 (T): 2.857 -0.681 -0.297 4.604 -1.683 -0.245
RESID 40 (I): -6.438 -0.133 0.329 -2.335 -0.771 -0.768
RESID 41 (E): 0.800 -0.446 1.124 -0.130 0.325 -0.965
RESID 42 (E): 0.872 -0.597 2.814 0.087 1.570 -1.046
RESID 43 (Q): ----- -0.239 0.071 -1.438 -0.148 -----
RESID 44 (V): 9.830 -0.044 -3.427 -2.645 0.536 0.350
RESID 45 (P): -0.254 -0.045 -0.063 -0.081 1.073 0.222
RESID 46 (D): 2.878 -0.655 3.657 8.262 -1.300 1.289
RESID 47 (E): ----- -0.416 4.120 2.986 -2.361 -----
RESID 48 (M): -2.478 -0.684 1.432 3.688 -1.006 -1.177
RESID 49 (L): 0.610 -0.537 3.213 2.952 -1.777 -0.470
RESID 50 (D): 3.839 -0.543 3.921 5.899 -2.847 0.751
RESID 51 (L): -3.216 -0.406 1.616 2.429 -0.099 -1.465
RESID 52 (L): ----- -0.340 5.067 2.158 -1.354 -----
RESID 53 (N): 5.000 -0.050 1.467 2.236 -0.793 0.274
RESID 54 (K): -2.421 0.061 0.188 -0.690 0.053 -0.056
RESID 55 (L): 0.992 0.175 -1.585 -3.211 ----- -0.251
RESID 56 (A): 0.614 0.104 -2.879 -2.776 0.555 -0.242
RESID 57 (L): 1.021 -0.111 -3.942 0.504 1.481 -0.120
RESID 58 (E): 0.346 0.486 -2.551 -3.773 1.490 0.178
RESID 59 (L): 5.537 0.394 -2.422 -0.978 1.330 1.074
RESID 60 (V): -0.108 0.522 -3.735 -5.738 0.355 0.434
RESID 61 (P): 1.599 0.253 0.152 -2.654 1.086 0.078
RESID 62 (R): 6.408 0.066 3.629 -0.424 ----- 0.313
RESID 63 (I): 3.058 -0.146 1.524 1.008 -0.073 0.280
RESID 64 (W): 0.261 -0.271 0.493 -0.775 -0.610 0.841
RESID 65 (A): 0.218 -0.248 0.865 -0.047 0.138 0.587
RESID 66 (S): -2.405 -0.059 -0.563 0.154 0.444 -0.028
RESID 67 (A): 0.823 -0.192 -0.144 -1.058 -0.243 -0.097
RESID 68 (N): 0.651 0.045 -0.974 -1.214 0.408 -0.001
RESID 69 (A): 3.303 -0.166 0.719 0.505 0.139 0.398
RESID 70 (D): 0.828 -0.060 0.695 0.882 -0.573 0.808
RESID 71 (G): 0.307 ----- -1.327 -0.570 ----- 0.589
RESID 72 (E): 2.466 0.277 0.600 -1.003 0.463 -0.149
RESID 73 (A): 5.738 -0.278 2.432 0.520 -2.205 0.738
RESID 74 (Q): 0.825 -0.094 0.812 -0.151 -0.298 -0.283
RESID 75 (T): 1.600 -0.121 1.412 0.920 0.139 0.735
RESID 76 (S): 2.926 -0.413 0.062 0.665 -0.684 0.004
RESID 77 (Q): -0.998 0.143 0.997 -0.870 -0.120 0.780
RESID 78 (S): -1.061 -0.166 1.265 1.818 -0.223 0.037
RESID 79 (D): 1.757 -0.167 0.428 0.769 -0.140 -0.318
RESID 80 (A): 1.102 0.062 -1.301 0.229 -0.055 0.654
RESID 81 (E): -0.296 0.204 -0.216 -1.212 1.180 -0.265
RESID 82 (G): 2.371 ----- 0.550 0.697 ----- 0.336
RESID 83 (T): 0.705 -0.455 2.152 2.382 -0.463 0.417
RESID 84 (E): 3.575 -0.504 0.195 0.959 -1.135 0.316
RESID 85 (A): -2.107 -0.183 1.756 0.419 0.169 -0.733
RESID 86 (V): 0.739 -0.192 1.395 1.697 0.096 -0.096
RESID 87 (A): 4.036 -0.323 0.989 1.522 -0.647 0.391
RESID 88 (R): -3.417 -0.417 0.417 1.237 -1.291 0.571
RESID 89 (A): -0.744 0.002 2.174 0.256 -0.370 -0.494
RESID 90 (R): 3.977 -0.276 3.174 2.062 -2.169 -0.077
RESID 91 (L): -0.931 -0.490 2.115 3.895 0.138 0.260
RESID 92 (A): -3.124 -0.031 0.404 -0.229 0.202 0.024
RESID 93 (R): -1.016 -0.205 ----- 1.043 -0.237 -0.167
RESID 94 (M): -1.915 0.237 0.258 -1.286 0.721 -0.168
RESID 95 (T): -6.931 0.217 -0.309 -2.258 -0.501 0.072
RESID 96 (P): ----- 0.246 ----- 0.962 0.253 -----
RESID 97 (L): 2.572 -0.395 0.693 1.714 -0.340 0.804
RESID 98 (S): -2.238 -0.090 1.205 0.596 -0.125 -0.164
RESID 100 (Q): -2.042 -0.156 -0.585 1.670 1.814 0.660
RESID 101 (A): -2.908 -0.298 0.656 1.264 0.531 0.325
RESID 102 (L): -2.403 -0.168 -0.420 0.198 -0.323 0.728
RESID 103 (L): 4.559 -0.262 2.984 1.864 0.780 1.258
RESID 104 (L): 1.493 -0.653 0.616 3.165 -0.891 1.948
RESID 105 (T): -1.095 0.286 1.428 -0.702 -0.882 -0.273
RESID 106 (A): 0.744 -0.333 0.769 0.771 -0.764 0.405
RESID 107 (M): -2.808 -0.219 1.047 2.403 0.412 -0.801
RESID 108 (E): -6.493 -0.442 0.788 -0.190 -0.043 0.268
RESID 109 (G): -4.340 ----- ----- 0.676 ----- -1.715
RESID 110 (F): 0.081 0.258 -0.214 0.312 -0.963 0.478
RESID 111 (S): -0.339 -0.062 ----- -1.487 -1.014 0.625
RESID 112 (P): ----- -0.413 ----- 1.413 -0.392 -----
RESID 113 (E): -2.839 -0.096 0.900 0.407 -0.643 0.261
RESID 114 (D): 3.791 -0.193 ----- 0.085 -0.579 0.093
RESID 115 (A): 0.440 -0.540 -0.139 0.906 -0.626 0.668
RESID 116 (A): -0.115 -0.553 1.088 1.565 -1.386 0.935
RESID 117 (Y): -2.242 -0.058 0.297 -0.627 -0.846 -0.421
RESID 118 (L): 2.657 -0.339 1.576 2.236 0.379 0.091
RESID 119 (I): 1.486 -0.230 -1.206 1.345 -1.579 0.749
RESID 120 (E): -2.475 -0.196 0.345 -0.221 -1.041 -0.134
RESID 121 (V): -4.033 0.104 0.057 -1.680 0.635 -0.522
RESID 122 (D): -0.431 -0.158 0.940 0.319 0.071 0.008
RESID 123 (T): 2.023 -0.634 -0.018 0.909 -0.843 0.016
RESID 124 (S): 0.073 -0.092 -0.069 0.377 -0.301 0.069
RESID 125 (E): 0.522 0.067 -0.447 -0.739 0.179 -0.051
RESID 126 (V): -0.576 -0.310 -0.940 0.839 0.104 0.118
RESID 127 (E): -1.973 -0.011 0.378 -0.091 0.173 0.114
RESID 128 (T): -0.208 -0.233 -0.325 -0.570 0.116 0.123
RESID 129 (L): 1.356 -0.101 ----- 0.058 0.426 0.186
RESID 130 (V): 5.009 -0.520 -0.004 2.299 0.460 0.308
RESID 131 (T): -1.673 -0.189 ----- -0.370 0.009 0.576
RESID 132 (E): 1.811 -0.141 -1.412 0.892 0.059 0.347
RESID 133 (A): 1.146 -0.010 0.589 0.427 1.182 0.633
RESID 134 (L): 0.312 -0.213 1.075 -0.103 0.495 0.304
RESID 135 (A): -1.208 -0.193 1.120 0.193 -0.794 0.432
RESID 136 (E): 1.977 0.035 0.391 0.062 -0.170 0.248
RESID 137 (I): -2.160 -0.093 0.069 1.259 -0.056 0.475
RESID 139 (K): 0.129 -0.212 1.039 1.165 -0.335 0.005
RESID 140 (Q): 3.167 -0.225 0.261 1.339 -1.197 0.330
RESID 141 (T): 0.609 0.332 1.962 0.056 1.194 -0.259
RESID 142 (R): 3.874 -0.333 2.721 2.420 -4.200 0.382
RESID 143 (A): 0.729 -0.693 1.205 1.296 -1.335 -0.519
RESID 144 (L): 0.401 -0.002 0.149 -0.682 1.424 -0.257
RESID 145 (E): 2.308 -0.175 0.630 0.182 -0.608 -0.138
RESID 146 (L): 4.310 -0.641 2.871 1.302 -2.447 0.214
RESID 147 (V): 7.357 -0.274 0.119 0.588 0.040 -0.331
RESID 148 (P): ----- -0.087 ----- -0.056 -0.427 -----
RESID 149 (R): 3.416 -0.218 1.796 1.081 -0.899 0.292
RESID 150 (G): 3.318 ----- 0.414 0.077 ----- 0.284
RESID 151 (S): 1.237 0.024 -0.055 0.268 0.220 -0.868
RESID 152 (H): 1.058 -0.785 2.226 5.529 2.365 -0.350
RESID 153 (H): 5.432 0.114 2.478 1.079 -0.840 0.057
DATA CS_STAT_INFO N RMS: 3.291 ppm Count: 190 Average Difference: -0.452 +/- 3.268 ppm
DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 218 Average Difference: 0.152 +/- 0.286 ppm
DATA CS_STAT_INFO C RMS: 1.515 ppm Count: 181 Average Difference: -0.485 +/- 1.439 ppm
DATA CS_STAT_INFO CA RMS: 1.875 ppm Count: 208 Average Difference: -0.438 +/- 1.827 ppm
DATA CS_STAT_INFO CB RMS: 0.976 ppm Count: 189 Average Difference: 0.100 +/- 0.973 ppm
DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 190 Average Difference: -0.187 +/- 0.563 ppm
############################################################################
For conformer 7:
Atom Original Corrected SPARTA Difference
RESID 3 (D): N 122.013 122.013 124.025 -2.012
RESID 3 (D): HA 4.586 4.586 4.446 0.140
RESID 3 (D): C 175.426 175.426 177.773 -2.347
RESID 3 (D): CA 53.846 53.846 56.157 -2.311
RESID 3 (D): CB 41.124 41.124 40.200 0.924
RESID 3 (D): H 8.360 8.360 8.367 -0.007
RESID 4 (L): N 123.673 123.673 117.498 6.175
RESID 4 (L): HA 4.593 4.593 4.078 0.515
RESID 4 (L): CA 52.936 52.936 56.742 -3.806
RESID 4 (L): H 8.107 8.107 8.545 -0.438
RESID 5 (P): N 118.346 118.346 118.157 0.189
RESID 5 (P): HA 4.367 4.367 4.389 -0.022
RESID 5 (P): C 178.736 178.736 176.812 1.924
RESID 5 (P): CA 63.531 63.531 64.362 -0.831
RESID 5 (P): CB 31.807 31.807 31.242 0.565
RESID 5 (P): H 7.472 7.472 7.676 -0.204
RESID 6 (G): N 108.470 108.470 103.938 4.532
RESID 6 (G): HA 4.164 4.164 4.546 -0.382
RESID 6 (G): C 174.204 174.204 174.158 0.046
RESID 6 (G): CA 45.368 45.368 44.293 1.075
RESID 6 (G): CB 29.312 29.312 30.423 -1.111
RESID 6 (G): H 8.412 8.412 7.884 0.528
RESID 7 (N): N 118.687 118.687 116.661 2.026
RESID 7 (N): HA 4.655 4.655 5.093 -0.438
RESID 7 (N): C 175.692 175.692 176.804 -1.112
RESID 7 (N): CA 53.475 53.475 53.602 -0.127
RESID 7 (N): CB 38.900 38.900 40.257 -1.357
RESID 7 (N): H 8.173 8.173 7.627 0.546
RESID 8 (K): N 121.405 121.405 120.644 0.761
RESID 8 (K): HA 3.962 3.962 4.150 -0.188
RESID 8 (K): C 176.401 176.401 175.333 1.068
RESID 8 (K): CA 56.785 56.785 61.021 -4.236
RESID 8 (K): CB 32.645 32.645 30.019 2.626
RESID 8 (K): H 8.279 8.279 8.236 0.043
RESID 9 (D): HA 4.546 4.546 4.349 0.197
RESID 9 (D): C 176.380 176.380 174.969 1.411
RESID 9 (D): CA 54.393 54.393 55.248 -0.855
RESID 9 (D): CB 41.121 41.121 40.047 1.074
RESID 10 (K): N 121.832 121.832 114.905 6.927
RESID 10 (K): HA 4.234 4.234 3.649 0.585
RESID 10 (K): C 176.819 176.819 176.840 -0.021
RESID 10 (K): CA 56.434 56.434 54.393 2.041
RESID 10 (K): CB 32.708 32.708 34.107 -1.399
RESID 10 (K): H 8.134 8.134 7.551 0.583
RESID 11 (K): N 121.835 121.835 121.860 -0.025
RESID 11 (K): HA 4.216 4.216 4.100 0.116
RESID 11 (K): C 176.659 176.659 176.260 0.399
RESID 11 (K): CA 56.667 56.667 61.763 -5.096
RESID 11 (K): CB 32.704 32.704 30.213 2.491
RESID 11 (K): H 8.248 8.248 7.346 0.902
RESID 12 (A): HA 4.289 4.289 4.351 -0.062
RESID 12 (A): C 177.932 177.932 178.297 -0.365
RESID 12 (A): CA 52.578 52.578 53.497 -0.919
RESID 12 (A): CB 19.255 19.255 18.448 0.807
RESID 13 (S): N 114.878 114.878 113.094 1.784
RESID 13 (S): HA 4.437 4.437 4.404 0.033
RESID 13 (S): C 174.743 174.743 176.006 -1.263
RESID 13 (S): CA 58.371 58.371 58.355 0.016
RESID 13 (S): CB 63.783 63.783 62.215 1.567
RESID 13 (S): H 8.236 8.236 7.520 0.716
RESID 14 (L): N 121.148 121.148 117.696 3.452
RESID 14 (L): HA 3.782 3.782 3.682 0.100
RESID 14 (L): C 179.161 179.161 177.168 1.993
RESID 14 (L): CA 57.467 57.467 56.665 0.802
RESID 14 (L): CB 41.541 41.541 41.006 0.535
RESID 14 (L): H 8.040 8.040 7.459 0.581
RESID 15 (K): N 123.130 123.130 117.261 5.869
RESID 15 (K): HA 4.237 4.237 4.249 -0.012
RESID 15 (K): C 176.334 176.334 178.824 -2.490
RESID 15 (K): CA 56.543 56.543 57.446 -0.903
RESID 15 (K): CB 32.769 32.769 32.039 0.730
RESID 15 (K): H 8.219 8.219 7.447 0.772
RESID 16 (K): N 122.779 122.779 122.065 0.714
RESID 16 (K): HA 3.719 3.719 4.096 -0.377
RESID 16 (K): C 176.341 176.341 177.074 -0.733
RESID 16 (K): CA 55.883 55.883 59.300 -3.417
RESID 16 (K): CB 33.040 33.040 32.680 0.360
RESID 16 (K): H 8.256 8.256 7.921 0.335
RESID 17 (S): N 119.025 119.025 106.832 12.193
RESID 17 (S): HA 4.325 4.325 4.704 -0.379
RESID 17 (S): C 172.585 172.585 175.332 -2.747
RESID 17 (S): CA 55.976 55.976 57.021 -1.045
RESID 17 (S): CB 63.318 63.318 63.420 -0.102
RESID 17 (S): H 8.331 8.331 7.556 0.775
RESID 18 (P): N 103.076 103.076 111.089 -8.013
RESID 18 (P): HA 4.400 4.400 4.162 0.238
RESID 18 (P): C 176.036 176.036 175.997 0.039
RESID 18 (P): CA 63.136 63.136 64.873 -1.737
RESID 18 (P): H 8.817 8.817 7.643 1.174
RESID 19 (A): N 124.279 124.279 125.183 -0.904
RESID 19 (A): HA 4.236 4.236 4.169 0.067
RESID 19 (A): C 177.651 177.651 178.260 -0.609
RESID 19 (A): CA 52.376 52.376 53.254 -0.878
RESID 19 (A): CB 19.176 19.176 18.566 0.610
RESID 19 (A): H 8.269 8.269 7.569 0.700
RESID 20 (K): N 120.932 120.932 117.066 3.866
RESID 20 (K): HA 4.298 4.298 4.560 -0.262
RESID 20 (K): C 176.473 176.473 176.063 0.410
RESID 20 (K): CA 56.169 56.169 56.764 -0.595
RESID 20 (K): CB 32.979 32.979 32.744 0.235
RESID 20 (K): H 8.248 8.248 7.713 0.535
RESID 21 (V): N 121.877 121.877 115.251 6.626
RESID 21 (V): HA 4.070 4.070 4.522 -0.452
RESID 21 (V): C 175.993 175.993 175.731 0.262
RESID 21 (V): CA 62.129 62.129 62.749 -0.620
RESID 21 (V): CB 32.790 32.790 31.890 0.900
RESID 21 (V): H 8.125 8.125 7.664 0.461
RESID 22 (Q): N 124.587 124.587 113.351 11.236
RESID 22 (Q): HA 4.369 4.369 4.784 -0.415
RESID 22 (Q): C 175.871 175.871 176.974 -1.103
RESID 22 (Q): CA 55.548 55.548 55.402 0.146
RESID 22 (Q): CB 29.585 29.585 31.162 -1.577
RESID 22 (Q): H 8.517 8.517 7.464 1.053
RESID 23 (S): N 117.746 117.746 118.723 -0.977
RESID 23 (S): HA 4.396 4.396 4.175 0.221
RESID 23 (S): C 174.940 174.940 173.292 1.648
RESID 23 (S): CA 58.344 58.344 59.030 -0.686
RESID 23 (S): H 8.397 8.397 8.023 0.374
RESID 24 (K): N 123.103 123.103 118.109 4.994
RESID 24 (K): HA 4.273 4.273 4.550 -0.277
RESID 24 (K): C 176.597 176.597 176.099 0.498
RESID 24 (K): CA 57.039 57.039 54.443 2.596
RESID 24 (K): CB 32.618 32.618 33.282 -0.664
RESID 24 (K): H 8.483 8.483 7.435 1.048
RESID 25 (D): N 119.685 119.685 126.547 -6.862
RESID 25 (D): HA 4.436 4.436 4.375 0.061
RESID 25 (D): C 176.404 176.404 177.858 -1.454
RESID 25 (D): CA 55.057 55.057 57.031 -1.974
RESID 25 (D): CB 40.908 40.908 40.910 -0.002
RESID 25 (D): H 8.314 8.314 9.016 -0.702
RESID 26 (R): N 120.347 120.347 120.457 -0.110
RESID 26 (R): HA 4.200 4.200 4.056 0.144
RESID 26 (R): C 176.240 176.240 178.155 -1.915
RESID 26 (R): CA 56.717 56.717 59.240 -2.523
RESID 26 (R): CB 30.282 30.282 30.355 -0.073
RESID 26 (R): H 8.049 8.049 7.739 0.310
RESID 27 (D): N 120.620 120.620 118.722 1.898
RESID 27 (D): HA 4.591 4.591 4.204 0.387
RESID 27 (D): C 177.118 177.118 178.100 -0.982
RESID 27 (D): CA 54.541 54.541 56.147 -1.606
RESID 27 (D): CB 41.077 41.077 40.373 0.704
RESID 27 (D): H 8.126 8.126 7.929 0.197
RESID 28 (M): N 122.891 122.891 119.633 3.258
RESID 28 (M): HA 4.392 4.392 4.197 0.195
RESID 28 (M): C 178.263 178.263 177.200 1.063
RESID 28 (M): CA 56.829 56.829 57.192 -0.363
RESID 28 (M): H 8.607 8.607 8.089 0.518
RESID 29 (G): N 107.365 107.365 109.351 -1.986
RESID 29 (G): HA 4.361 4.361 4.515 -0.154
RESID 29 (G): C 175.260 175.260 176.573 -1.313
RESID 29 (G): CA 48.237 48.237 48.142 0.095
RESID 29 (G): CB 39.538 39.538 41.125 -1.587
RESID 29 (G): H 8.641 8.641 7.980 0.661
RESID 30 (A): N 123.752 123.752 122.773 0.979
RESID 30 (A): HA 3.971 3.971 4.070 -0.099
RESID 30 (A): C 180.548 180.548 180.012 0.536
RESID 30 (A): CA 54.957 54.957 54.760 0.198
RESID 30 (A): CB 18.068 18.068 18.655 -0.587
RESID 30 (A): H 7.972 7.972 7.200 0.772
RESID 31 (A): N 121.802 121.802 121.203 0.599
RESID 31 (A): HA 4.098 4.098 4.081 0.017
RESID 31 (A): C 181.104 181.104 180.324 0.780
RESID 31 (A): CA 55.114 55.114 53.977 1.137
RESID 31 (A): CB 18.059 18.059 18.007 0.052
RESID 31 (A): H 7.939 7.939 7.923 0.016
RESID 32 (L): N 119.688 119.688 122.034 -2.346
RESID 32 (L): HA 4.009 4.009 4.120 -0.111
RESID 32 (L): C 178.190 178.190 178.675 -0.485
RESID 32 (L): CA 57.940 57.940 59.775 -1.835
RESID 32 (L): CB 41.814 41.814 41.839 -0.025
RESID 32 (L): H 8.307 8.307 7.917 0.390
RESID 33 (R): N 116.246 116.246 119.336 -3.090
RESID 33 (R): HA 3.838 3.838 4.144 -0.306
RESID 33 (R): C 180.166 180.166 178.350 1.816
RESID 33 (R): CA 61.569 61.569 58.892 2.677
RESID 33 (R): CB 30.611 30.611 30.294 0.317
RESID 33 (R): H 8.423 8.423 7.641 0.782
RESID 34 (S): N 113.170 113.170 114.228 -1.058
RESID 34 (S): HA 4.252 4.252 4.407 -0.155
RESID 34 (S): C 176.666 176.666 176.330 0.336
RESID 34 (S): CA 61.557 61.557 61.087 0.470
RESID 34 (S): CB 62.846 62.846 62.325 0.521
RESID 34 (S): H 8.117 8.117 8.551 -0.434
RESID 35 (A): N 122.963 122.963 123.125 -0.162
RESID 35 (A): HA 3.933 3.933 3.993 -0.060
RESID 35 (A): C 178.921 178.921 178.541 0.380
RESID 35 (A): CA 54.458 54.458 55.819 -1.361
RESID 35 (A): CB 17.949 17.949 19.079 -1.130
RESID 35 (A): H 7.705 7.705 7.655 0.050
RESID 36 (Y): N 112.831 112.831 121.227 -8.396
RESID 36 (Y): HA 3.929 3.929 4.353 -0.424
RESID 36 (Y): C 175.716 175.716 177.795 -2.079
RESID 36 (Y): CA 57.752 57.752 60.927 -3.175
RESID 36 (Y): CB 38.555 38.555 37.892 0.663
RESID 36 (Y): H 7.203 7.203 7.618 -0.415
RESID 37 (Q): N 121.418 121.418 118.696 2.722
RESID 37 (Q): HA 4.158 4.158 4.039 0.119
RESID 37 (Q): C 177.510 177.510 177.245 0.265
RESID 37 (Q): CA 58.648 58.648 58.247 0.401
RESID 37 (Q): CB 28.301 28.301 28.414 -0.113
RESID 37 (Q): H 7.208 7.208 7.961 -0.753
RESID 38 (K): N 117.107 117.107 117.058 0.049
RESID 38 (K): HA 3.985 3.985 4.280 -0.295
RESID 38 (K): C 179.007 179.007 177.147 1.860
RESID 38 (K): CA 59.160 59.160 57.786 1.373
RESID 38 (K): CB 31.695 31.695 32.604 -0.909
RESID 38 (K): H 8.443 8.443 7.643 0.800
RESID 39 (T): N 113.151 113.151 109.550 3.601
RESID 39 (T): HA 3.800 3.800 4.417 -0.617
RESID 39 (T): C 175.621 175.621 176.093 -0.472
RESID 39 (T): CA 67.238 67.238 62.519 4.719
RESID 39 (T): CB 69.537 69.537 70.814 -1.277
RESID 39 (T): H 7.610 7.610 7.841 -0.231
RESID 40 (I): N 114.958 114.958 122.493 -7.535
RESID 40 (I): HA 3.749 3.749 3.793 -0.044
RESID 40 (I): C 176.415 176.415 177.000 -0.585
RESID 40 (I): CA 61.895 61.895 64.420 -2.525
RESID 40 (I): CB 36.414 36.414 37.426 -1.012
RESID 40 (I): H 7.132 7.132 7.882 -0.750
RESID 41 (E): N 118.462 118.462 117.673 0.789
RESID 41 (E): HA 4.127 4.127 4.538 -0.411
RESID 41 (E): C 176.616 176.616 175.174 1.442
RESID 41 (E): CA 56.205 56.205 56.480 -0.275
RESID 41 (E): CB 30.398 30.398 30.431 -0.033
RESID 41 (E): H 7.117 7.117 8.174 -1.057
RESID 42 (E): N 120.052 120.052 119.045 1.007
RESID 42 (E): HA 4.138 4.138 4.870 -0.732
RESID 42 (E): C 176.811 176.811 174.019 2.792
RESID 42 (E): CA 56.154 56.154 55.774 0.380
RESID 42 (E): CB 30.896 30.896 29.763 1.133
RESID 42 (E): H 7.057 7.057 7.893 -0.836
RESID 43 (Q): HA 4.114 4.114 4.366 -0.252
RESID 43 (Q): C 176.198 176.198 175.570 0.628
RESID 43 (Q): CA 55.861 55.861 57.160 -1.299
RESID 43 (Q): CB 28.830 28.830 28.798 0.032
RESID 44 (V): N 126.691 126.691 118.288 8.403
RESID 44 (V): HA 3.938 3.938 4.074 -0.136
RESID 44 (V): C 173.781 173.781 177.270 -3.489
RESID 44 (V): CA 61.374 61.374 64.167 -2.793
RESID 44 (V): CB 32.050 32.050 31.180 0.870
RESID 44 (V): H 8.584 8.584 8.561 0.023
RESID 45 (P): N 116.921 116.921 117.624 -0.703
RESID 45 (P): HA 4.329 4.329 4.600 -0.271
RESID 45 (P): C 177.782 177.782 176.598 1.184
RESID 45 (P): CA 63.158 63.158 62.374 0.784
RESID 45 (P): CB 33.342 33.342 32.338 1.004
RESID 45 (P): H 8.033 8.033 7.900 0.133
RESID 46 (D): N 125.229 125.229 121.159 4.070
RESID 46 (D): HA 4.220 4.220 5.181 -0.961
RESID 46 (D): C 177.904 177.904 173.460 4.444
RESID 46 (D): CA 58.082 58.082 49.972 8.110
RESID 46 (D): CB 40.505 40.505 41.499 -0.994
RESID 46 (D): H 8.856 8.856 7.553 1.303
RESID 47 (E): HA 4.140 4.140 4.392 -0.252
RESID 47 (E): C 179.690 179.690 175.794 3.896
RESID 47 (E): CA 59.409 59.409 56.790 2.619
RESID 47 (E): CB 28.722 28.722 30.701 -1.980
RESID 48 (M): N 115.509 115.509 117.387 -1.878
RESID 48 (M): HA 4.040 4.040 4.438 -0.398
RESID 48 (M): C 177.155 177.155 175.917 1.238
RESID 48 (M): CA 59.219 59.219 54.916 4.303
RESID 48 (M): CB 31.918 31.918 32.813 -0.895
RESID 48 (M): H 7.424 7.424 8.358 -0.934
RESID 49 (L): N 120.007 120.007 120.328 -0.321
RESID 49 (L): HA 3.883 3.883 4.238 -0.355
RESID 49 (L): C 179.486 179.486 176.450 3.036
RESID 49 (L): CA 57.948 57.948 55.611 2.337
RESID 49 (L): CB 40.524 40.524 42.479 -1.955
RESID 49 (L): H 7.509 7.509 7.807 -0.298
RESID 50 (D): N 118.443 118.443 113.089 5.354
RESID 50 (D): HA 4.331 4.331 4.754 -0.423
RESID 50 (D): C 178.881 178.881 174.994 3.887
RESID 50 (D): CA 57.361 57.361 51.398 5.963
RESID 50 (D): CB 40.975 40.975 43.434 -2.459
RESID 50 (D): H 8.412 8.412 7.337 1.075
RESID 51 (L): N 118.483 118.483 120.695 -2.212
RESID 51 (L): HA 3.986 3.986 4.279 -0.293
RESID 51 (L): C 178.678 178.678 176.532 2.146
RESID 51 (L): CA 58.075 58.075 55.631 2.444
RESID 51 (L): CB 42.422 42.422 42.071 0.351
RESID 51 (L): H 6.918 6.918 8.298 -1.380
RESID 52 (L): HA 3.876 3.876 4.188 -0.312
RESID 52 (L): C 180.304 180.304 175.269 5.035
RESID 52 (L): CA 58.043 58.043 55.720 2.323
RESID 52 (L): CB 40.890 40.890 42.359 -1.469
RESID 53 (N): N 117.281 117.281 112.703 4.578
RESID 53 (N): HA 4.434 4.434 4.556 -0.122
RESID 53 (N): C 177.479 177.479 176.137 1.342
RESID 53 (N): CA 55.288 55.288 53.710 1.578
RESID 53 (N): CB 37.923 37.923 38.860 -0.937
RESID 53 (N): H 8.103 8.103 7.840 0.263
RESID 54 (K): N 118.878 118.878 121.125 -2.247
RESID 54 (K): HA 4.198 4.198 4.222 -0.024
RESID 54 (K): C 177.907 177.907 177.887 0.020
RESID 54 (K): CA 57.932 57.932 58.984 -1.052
RESID 54 (K): CB 32.590 32.590 32.299 0.291
RESID 54 (K): H 7.549 7.549 7.289 0.260
RESID 55 (L): N 120.666 120.666 119.081 1.585
RESID 55 (L): HA 4.496 4.496 4.243 0.253
RESID 55 (L): C 176.584 176.584 178.316 -1.732
RESID 55 (L): CA 53.840 53.840 57.005 -3.165
RESID 55 (L): H 7.461 7.461 7.556 -0.095
RESID 56 (A): N 124.628 124.628 124.064 0.564
RESID 56 (A): HA 4.374 4.374 4.376 -0.002
RESID 56 (A): C 177.003 177.003 180.041 -3.038
RESID 56 (A): CA 52.737 52.737 55.383 -2.646
RESID 56 (A): CB 18.967 18.967 18.357 0.610
RESID 56 (A): H 7.630 7.630 7.822 -0.192
RESID 57 (L): N 119.043 119.043 117.627 1.416
RESID 57 (L): HA 4.348 4.348 4.596 -0.248
RESID 57 (L): C 175.812 175.812 179.919 -4.107
RESID 57 (L): CA 55.147 55.147 54.647 0.500
RESID 57 (L): CB 42.248 42.248 40.929 1.319
RESID 57 (L): H 7.573 7.573 7.662 -0.089
RESID 58 (E): N 120.784 120.784 120.747 0.037
RESID 58 (E): HA 4.431 4.431 4.199 0.232
RESID 58 (E): C 176.211 176.211 178.965 -2.754
RESID 58 (E): CA 55.288 55.288 58.910 -3.622
RESID 58 (E): CB 30.453 30.453 29.370 1.083
RESID 58 (E): H 8.292 8.292 7.915 0.377
RESID 59 (L): N 124.198 124.198 119.054 5.144
RESID 59 (L): HA 4.440 4.440 4.220 0.220
RESID 59 (L): C 176.758 176.758 178.515 -1.757
RESID 59 (L): CA 55.124 55.124 55.646 -0.522
RESID 59 (L): CB 42.304 42.304 41.310 0.994
RESID 59 (L): H 8.569 8.569 7.984 0.585
RESID 60 (V): N 122.364 122.364 122.187 0.177
RESID 60 (V): HA 4.429 4.429 4.017 0.412
RESID 60 (V): C 174.215 174.215 178.139 -3.924
RESID 60 (V): CA 59.799 59.799 65.245 -5.446
RESID 60 (V): CB 32.682 32.682 32.176 0.506
RESID 60 (V): H 8.087 8.087 7.832 0.255
RESID 61 (P): N 119.284 119.284 119.203 0.081
RESID 61 (P): HA 4.414 4.414 4.083 0.331
RESID 61 (P): C 178.983 178.983 178.472 0.511
RESID 61 (P): CA 63.324 63.324 65.658 -2.334
RESID 61 (P): CB 32.053 32.053 31.466 0.587
RESID 61 (P): H 8.786 8.786 8.393 0.393
RESID 62 (R): N 126.605 126.605 120.367 6.238
RESID 62 (R): HA 4.151 4.151 4.090 0.061
RESID 62 (R): C 181.116 181.116 177.633 3.483
RESID 62 (R): CA 57.397 57.397 58.107 -0.710
RESID 62 (R): H 7.951 7.951 7.659 0.292
RESID 63 (I): N 124.898 124.898 121.495 3.403
RESID 63 (I): HA 3.746 3.746 3.884 -0.138
RESID 63 (I): C 178.549 178.549 176.873 1.676
RESID 63 (I): CA 62.724 62.724 61.332 1.392
RESID 63 (I): CB 36.600 36.600 36.527 0.073
RESID 63 (I): H 7.531 7.531 7.407 0.124
RESID 64 (W): N 122.035 122.035 122.112 -0.077
RESID 64 (W): HA 3.448 3.448 3.552 -0.104
RESID 64 (W): C 178.053 178.053 177.561 0.492
RESID 64 (W): CA 60.765 60.765 61.434 -0.670
RESID 64 (W): CB 28.512 28.512 29.178 -0.666
RESID 64 (W): H 8.719 8.719 7.347 1.372
RESID 65 (A): N 119.840 119.840 119.554 0.286
RESID 65 (A): HA 3.586 3.586 3.939 -0.353
RESID 65 (A): C 180.275 180.275 179.349 0.926
RESID 65 (A): CA 54.704 54.704 54.736 -0.032
RESID 65 (A): CB 18.102 18.102 18.046 0.056
RESID 65 (A): H 8.518 8.518 8.309 0.209
RESID 66 (S): N 111.793 111.793 114.243 -2.450
RESID 66 (S): HA 4.156 4.156 4.187 -0.031
RESID 66 (S): C 175.194 175.194 175.831 -0.637
RESID 66 (S): CA 60.077 60.077 60.048 0.029
RESID 66 (S): CB 63.332 63.332 62.862 0.470
RESID 66 (S): H 7.435 7.435 7.441 -0.006
RESID 67 (A): N 123.331 123.331 122.249 1.082
RESID 67 (A): HA 4.158 4.158 4.063 0.095
RESID 67 (A): C 177.940 177.940 178.339 -0.399
RESID 67 (A): CA 53.136 53.136 54.104 -0.968
RESID 67 (A): CB 19.077 19.077 19.013 0.064
RESID 67 (A): H 7.367 7.367 7.390 -0.023
RESID 68 (N): N 116.184 116.184 114.937 1.247
RESID 68 (N): HA 4.393 4.393 4.673 -0.280
RESID 68 (N): C 175.253 175.253 175.554 -0.301
RESID 68 (N): CA 53.533 53.533 54.666 -1.133
RESID 68 (N): CB 38.521 38.521 38.652 -0.131
RESID 68 (N): H 7.561 7.561 7.413 0.148
RESID 69 (A): N 123.512 123.512 120.083 3.429
RESID 69 (A): HA 4.110 4.110 4.410 -0.300
RESID 69 (A): C 177.945 177.945 176.949 0.996
RESID 69 (A): CA 53.558 53.558 52.755 0.803
RESID 69 (A): CB 18.899 18.899 18.867 0.032
RESID 69 (A): H 7.717 7.717 7.371 0.346
RESID 70 (D): N 118.059 118.059 118.010 0.049
RESID 70 (D): HA 4.594 4.594 4.640 -0.046
RESID 70 (D): C 176.717 176.717 176.811 -0.094
RESID 70 (D): CA 54.541 54.541 53.999 0.542
RESID 70 (D): CB 41.151 41.151 41.637 -0.486
RESID 70 (D): H 8.083 8.083 7.548 0.535
RESID 71 (G): N 108.461 108.461 107.865 0.596
RESID 71 (G): C 174.205 174.205 174.893 -0.688
RESID 71 (G): CA 45.419 45.419 45.630 -0.211
RESID 71 (G): H 7.943 7.943 8.035 -0.092
RESID 72 (E): N 120.519 120.519 120.738 -0.219
RESID 72 (E): HA 4.296 4.296 4.146 0.150
RESID 72 (E): C 176.563 176.563 175.743 0.820
RESID 72 (E): CA 56.432 56.432 57.263 -0.831
RESID 72 (E): CB 30.443 30.443 30.522 -0.079
RESID 72 (E): H 8.131 8.131 8.021 0.110
RESID 73 (A): N 125.291 125.291 118.806 6.485
RESID 73 (A): HA 4.297 4.297 4.596 -0.299
RESID 73 (A): C 177.768 177.768 175.014 2.754
RESID 73 (A): CA 52.609 52.609 52.220 0.389
RESID 73 (A): CB 19.015 19.015 21.478 -2.463
RESID 73 (A): H 8.251 8.251 7.200 1.051
RESID 74 (Q): N 119.622 119.622 118.650 0.972
RESID 74 (Q): HA 4.409 4.409 4.666 -0.257
RESID 74 (Q): C 176.325 176.325 175.570 0.755
RESID 74 (Q): CA 55.800 55.800 55.648 0.152
RESID 74 (Q): CB 29.411 29.411 30.419 -1.008
RESID 74 (Q): H 8.353 8.353 8.556 -0.203
RESID 75 (T): N 115.042 115.042 113.477 1.565
RESID 75 (T): HA 4.411 4.411 4.620 -0.209
RESID 75 (T): C 174.499 174.499 172.795 1.704
RESID 75 (T): CA 61.662 61.662 61.146 0.516
RESID 75 (T): CB 69.929 69.929 69.930 -0.001
RESID 75 (T): H 8.203 8.203 7.652 0.551
RESID 76 (S): N 117.951 117.951 116.057 1.894
RESID 76 (S): HA 4.471 4.471 5.002 -0.531
RESID 76 (S): C 174.494 174.494 172.528 1.966
RESID 76 (S): CA 58.361 58.361 58.076 0.285
RESID 76 (S): CB 63.915 63.915 65.814 -1.899
RESID 76 (S): H 8.351 8.351 8.338 0.013
RESID 77 (Q): N 122.561 122.561 120.637 1.924
RESID 77 (Q): HA 4.405 4.405 4.589 -0.184
RESID 77 (Q): C 175.964 175.964 173.556 2.408
RESID 77 (Q): CA 55.818 55.818 56.041 -0.223
RESID 77 (Q): CB 29.414 29.414 31.274 -1.861
RESID 77 (Q): H 8.451 8.451 8.652 -0.201
RESID 78 (S): N 116.941 116.941 114.807 2.134
RESID 78 (S): HA 4.471 4.471 4.813 -0.342
RESID 78 (S): C 174.388 174.388 173.128 1.260
RESID 78 (S): CA 58.309 58.309 57.259 1.050
RESID 78 (S): CB 64.014 64.014 65.720 -1.706
RESID 78 (S): H 8.362 8.362 8.519 -0.157
RESID 79 (D): N 122.491 122.491 120.462 2.029
RESID 79 (D): HA 4.632 4.632 4.680 -0.048
RESID 79 (D): C 176.035 176.035 175.759 0.276
RESID 79 (D): CA 54.279 54.279 53.696 0.584
RESID 79 (D): CB 41.061 41.061 41.898 -0.837
RESID 79 (D): H 8.372 8.372 8.690 -0.318
RESID 80 (A): N 123.649 123.649 124.176 -0.527
RESID 80 (A): HA 4.299 4.299 4.225 0.074
RESID 80 (A): C 177.238 177.238 178.665 -1.427
RESID 80 (A): CA 52.541 52.541 52.488 0.053
RESID 80 (A): CB 19.484 19.484 19.520 -0.036
RESID 80 (A): H 8.141 8.141 7.570 0.571
RESID 81 (E): N 119.246 119.246 120.078 -0.832
RESID 81 (E): HA 4.383 4.383 4.107 0.276
RESID 81 (E): C 176.912 176.912 176.883 0.029
RESID 81 (E): CA 56.000 56.000 57.581 -1.581
RESID 81 (E): CB 31.218 31.218 29.722 1.496
RESID 81 (E): H 8.313 8.313 8.621 -0.308
RESID 82 (G): N 109.355 109.355 106.428 2.927
RESID 82 (G): C 175.179 175.179 174.522 0.657
RESID 82 (G): CA 45.641 45.641 44.974 0.667
RESID 82 (G): H 8.424 8.424 8.027 0.397
RESID 83 (T): N 114.452 114.452 112.766 1.686
RESID 83 (T): HA 4.066 4.066 4.542 -0.476
RESID 83 (T): C 176.124 176.124 174.440 1.684
RESID 83 (T): CA 63.998 63.998 62.626 1.372
RESID 83 (T): CB 69.002 69.002 69.790 -0.788
RESID 83 (T): H 8.272 8.272 8.053 0.219
RESID 84 (E): N 122.854 122.854 119.378 3.476
RESID 84 (E): HA 3.920 3.920 4.421 -0.501
RESID 84 (E): C 177.003 177.003 176.837 0.166
RESID 84 (E): CA 58.507 58.507 56.960 1.547
RESID 84 (E): CB 28.843 28.843 30.199 -1.356
RESID 84 (E): H 8.680 8.680 8.206 0.474
RESID 85 (A): N 121.628 121.628 124.676 -3.048
RESID 85 (A): HA 3.972 3.972 4.196 -0.224
RESID 85 (A): C 179.960 179.960 179.055 0.905
RESID 85 (A): CA 54.795 54.795 54.635 0.160
RESID 85 (A): CB 18.426 18.426 18.021 0.405
RESID 85 (A): H 7.790 7.790 8.364 -0.574
RESID 86 (V): N 118.470 118.470 117.778 0.692
RESID 86 (V): HA 3.707 3.707 3.915 -0.208
RESID 86 (V): C 177.659 177.659 176.332 1.327
RESID 86 (V): CA 65.410 65.410 64.918 0.492
RESID 86 (V): CB 31.753 31.753 31.259 0.494
RESID 86 (V): H 7.721 7.721 8.045 -0.324
RESID 87 (A): N 122.747 122.747 119.473 3.274
RESID 87 (A): HA 3.999 3.999 4.405 -0.406
RESID 87 (A): C 179.414 179.414 177.553 1.861
RESID 87 (A): CA 55.075 55.075 53.331 1.744
RESID 87 (A): CB 18.109 18.109 19.027 -0.918
RESID 87 (A): H 7.864 7.864 7.478 0.386
RESID 88 (R): N 116.481 116.481 114.451 2.030
RESID 88 (R): HA 4.022 4.022 4.511 -0.489
RESID 88 (R): C 178.564 178.564 177.519 1.045
RESID 88 (R): CA 58.902 58.902 56.284 2.618
RESID 88 (R): CB 30.143 30.143 30.887 -0.744
RESID 88 (R): H 8.294 8.294 7.480 0.814
RESID 89 (A): N 121.255 121.255 123.163 -1.908
RESID 89 (A): HA 4.159 4.159 4.303 -0.144
RESID 89 (A): C 179.693 179.693 177.693 2.000
RESID 89 (A): CA 54.490 54.490 53.873 0.617
RESID 89 (A): CB 18.279 18.279 18.525 -0.246
RESID 89 (A): H 7.863 7.863 8.260 -0.397
RESID 90 (R): N 116.570 116.570 114.298 2.272
RESID 90 (R): HA 4.152 4.152 4.418 -0.266
RESID 90 (R): C 178.476 178.476 175.824 2.652
RESID 90 (R): CA 58.249 58.249 56.529 1.720
RESID 90 (R): CB 29.557 29.557 31.387 -1.830
RESID 90 (R): H 7.869 7.869 7.921 -0.052
RESID 91 (L): N 118.295 118.295 117.541 0.754
RESID 91 (L): HA 4.213 4.213 4.630 -0.417
RESID 91 (L): C 179.399 179.399 176.840 2.559
RESID 91 (L): CA 57.384 57.384 54.310 3.074
RESID 91 (L): CB 42.139 42.139 42.346 -0.207
RESID 91 (L): H 8.051 8.051 7.886 0.165
RESID 92 (A): N 120.491 120.491 122.886 -2.395
RESID 92 (A): HA 4.088 4.088 4.140 -0.052
RESID 92 (A): C 178.190 178.190 177.635 0.555
RESID 92 (A): CA 54.269 54.269 54.428 -0.159
RESID 92 (A): CB 18.855 18.855 18.447 0.408
RESID 92 (A): H 7.931 7.931 7.857 0.074
RESID 93 (R): N 114.593 114.593 116.326 -1.733
RESID 93 (R): HA 4.304 4.304 4.464 -0.160
RESID 93 (R): CA 56.024 56.024 55.419 0.605
RESID 93 (R): CB 30.506 30.506 30.935 -0.429
RESID 93 (R): H 7.448 7.448 7.857 -0.409
RESID 94 (M): N 118.509 118.509 120.345 -1.836
RESID 94 (M): HA 4.553 4.553 4.449 0.104
RESID 94 (M): C 176.559 176.559 175.428 1.131
RESID 94 (M): CA 55.393 55.393 56.192 -0.799
RESID 94 (M): CB 34.235 34.235 33.866 0.369
RESID 94 (M): H 7.392 7.392 7.485 -0.093
RESID 95 (T): N 114.581 114.581 118.741 -4.160
RESID 95 (T): HA 4.539 4.539 4.377 0.162
RESID 95 (T): C 173.772 173.772 174.244 -0.472
RESID 95 (T): CA 60.392 60.392 63.362 -2.970
RESID 95 (T): CB 68.067 68.067 68.702 -0.635
RESID 95 (T): H 8.707 8.707 8.486 0.221
RESID 96 (P): HA 4.588 4.588 4.292 0.296
RESID 96 (P): CA 66.116 66.116 65.006 1.110
RESID 96 (P): CB 32.251 32.251 32.110 0.141
RESID 97 (L): N 117.653 117.653 114.696 2.957
RESID 97 (L): HA 4.179 4.179 4.562 -0.383
RESID 97 (L): C 178.696 178.696 177.474 1.222
RESID 97 (L): CA 58.228 58.228 56.165 2.063
RESID 97 (L): CB 42.118 42.118 42.366 -0.248
RESID 97 (L): H 8.446 8.446 7.587 0.859
RESID 98 (S): N 115.237 115.237 117.443 -2.206
RESID 98 (S): HA 4.063 4.063 4.138 -0.075
RESID 98 (S): C 177.476 177.476 176.221 1.255
RESID 98 (S): CA 62.594 62.594 61.761 0.834
RESID 98 (S): CB 62.761 62.761 62.766 -0.005
RESID 98 (S): H 7.606 7.606 7.746 -0.140
RESID 100 (Q): N 116.092 116.092 118.372 -2.280
RESID 100 (Q): HA 3.894 3.894 4.077 -0.183
RESID 100 (Q): C 177.312 177.312 178.048 -0.736
RESID 100 (Q): CA 59.961 59.961 58.161 1.800
RESID 100 (Q): CB 30.287 30.287 28.280 2.007
RESID 100 (Q): H 8.114 8.114 7.563 0.551
RESID 101 (A): N 119.600 119.600 122.860 -3.260
RESID 101 (A): HA 3.717 3.717 4.078 -0.361
RESID 101 (A): C 179.839 179.839 179.442 0.397
RESID 101 (A): CA 56.245 56.245 54.752 1.494
RESID 101 (A): CB 19.015 19.015 18.335 0.680
RESID 101 (A): H 8.219 8.219 7.667 0.552
RESID 102 (L): N 118.335 118.335 120.639 -2.304
RESID 102 (L): HA 3.992 3.992 4.167 -0.175
RESID 102 (L): C 177.775 177.775 178.144 -0.369
RESID 102 (L): CA 58.090 58.090 57.805 0.285
RESID 102 (L): CB 41.880 41.880 42.245 -0.365
RESID 102 (L): H 8.467 8.467 7.955 0.511
RESID 103 (L): N 116.545 116.545 114.113 2.432
RESID 103 (L): HA 4.022 4.022 4.155 -0.133
RESID 103 (L): C 180.134 180.134 177.022 3.112
RESID 103 (L): CA 58.211 58.211 56.852 1.359
RESID 103 (L): CB 42.174 42.174 41.429 0.745
RESID 103 (L): H 8.661 8.661 7.272 1.389
RESID 104 (L): N 117.610 117.610 117.228 0.382
RESID 104 (L): HA 3.895 3.895 4.319 -0.424
RESID 104 (L): C 177.169 177.169 176.772 0.397
RESID 104 (L): CA 57.934 57.934 54.754 3.180
RESID 104 (L): CB 42.610 42.610 41.801 0.809
RESID 104 (L): H 9.043 9.043 7.259 1.784
RESID 105 (T): N 105.604 105.604 107.646 -2.042
RESID 105 (T): HA 4.932 4.932 4.585 0.347
RESID 105 (T): C 176.239 176.239 174.608 1.631
RESID 105 (T): CA 61.398 61.398 61.791 -0.393
RESID 105 (T): CB 69.252 69.252 70.412 -1.160
RESID 105 (T): H 7.253 7.253 7.467 -0.214
RESID 106 (A): N 124.411 124.411 122.639 1.772
RESID 106 (A): HA 4.268 4.268 4.580 -0.312
RESID 106 (A): C 177.922 177.922 176.773 1.149
RESID 106 (A): CA 54.531 54.531 53.315 1.216
RESID 106 (A): CB 18.565 18.565 19.616 -1.051
RESID 106 (A): H 8.555 8.555 8.046 0.509
RESID 107 (M): N 114.098 114.098 116.808 -2.710
RESID 107 (M): HA 4.277 4.277 4.423 -0.146
RESID 107 (M): C 177.201 177.201 175.756 1.445
RESID 107 (M): CA 58.804 58.804 56.233 2.571
RESID 107 (M): CB 34.074 34.074 33.802 0.272
RESID 107 (M): H 7.167 7.167 7.619 -0.452
RESID 108 (E): N 112.646 112.646 118.717 -6.071
RESID 108 (E): HA 3.882 3.882 4.148 -0.266
RESID 108 (E): C 177.508 177.508 176.273 1.235
RESID 108 (E): CA 56.268 56.268 56.032 0.236
RESID 108 (E): CB 30.219 30.219 30.190 0.029
RESID 108 (E): H 8.292 8.292 7.931 0.361
RESID 109 (G): N 104.766 104.766 108.822 -4.056
RESID 109 (G): CA 46.196 46.196 45.811 0.385
RESID 109 (G): H 6.709 6.709 8.278 -1.569
RESID 110 (F): N 119.474 119.474 120.224 -0.750
RESID 110 (F): HA 4.531 4.531 4.315 0.216
RESID 110 (F): C 176.324 176.324 176.358 -0.034
RESID 110 (F): CA 59.275 59.275 56.830 2.445
RESID 110 (F): CB 38.296 38.296 38.615 -0.319
RESID 110 (F): H 8.304 8.304 7.560 0.744
RESID 111 (S): N 118.645 118.645 118.673 -0.028
RESID 111 (S): HA 4.524 4.524 4.631 -0.107
RESID 111 (S): CA 55.986 55.986 57.298 -1.312
RESID 111 (S): CB 62.544 62.544 63.203 -0.659
RESID 111 (S): H 9.382 9.382 8.427 0.955
RESID 112 (P): HA 3.998 3.998 4.234 -0.236
RESID 112 (P): CA 66.492 66.492 65.459 1.033
RESID 112 (P): CB 31.558 31.558 31.832 -0.274
RESID 113 (E): N 115.662 115.662 116.363 -0.701
RESID 113 (E): HA 4.083 4.083 4.123 -0.040
RESID 113 (E): C 179.203 179.203 178.539 0.664
RESID 113 (E): CA 59.923 59.923 59.221 0.702
RESID 113 (E): CB 28.823 28.823 29.432 -0.609
RESID 113 (E): H 8.779 8.779 8.639 0.140
RESID 114 (D): N 123.512 123.512 120.168 3.344
RESID 114 (D): HA 4.423 4.423 4.563 -0.140
RESID 114 (D): CA 56.877 56.877 56.830 0.047
RESID 114 (D): CB 40.109 40.109 40.722 -0.613
RESID 114 (D): H 7.846 7.846 7.856 -0.010
RESID 115 (A): N 121.791 121.791 121.653 0.138
RESID 115 (A): HA 3.646 3.646 4.328 -0.682
RESID 115 (A): C 178.162 178.162 178.682 -0.520
RESID 115 (A): CA 55.078 55.078 54.591 0.487
RESID 115 (A): CB 17.851 17.851 18.457 -0.606
RESID 115 (A): H 8.922 8.922 7.860 1.062
RESID 116 (A): N 120.275 120.275 120.525 -0.250
RESID 116 (A): HA 3.610 3.610 4.107 -0.497
RESID 116 (A): C 179.685 179.685 178.814 0.871
RESID 116 (A): CA 55.636 55.636 54.590 1.046
RESID 116 (A): CB 18.007 18.007 18.878 -0.871
RESID 116 (A): H 8.399 8.399 7.560 0.839
RESID 117 (Y): N 118.295 118.295 119.787 -1.492
RESID 117 (Y): HA 4.186 4.186 4.262 -0.076
RESID 117 (Y): C 177.179 177.179 176.872 0.307
RESID 117 (Y): CA 59.929 59.929 61.013 -1.084
RESID 117 (Y): CB 37.733 37.733 38.894 -1.161
RESID 117 (Y): H 7.168 7.168 7.733 -0.565
RESID 118 (L): N 117.458 117.458 117.102 0.356
RESID 118 (L): HA 3.589 3.589 4.188 -0.599
RESID 118 (L): C 178.388 178.388 176.501 1.887
RESID 118 (L): CA 57.680 57.680 55.196 2.484
RESID 118 (L): CB 42.281 42.281 42.318 -0.037
RESID 118 (L): H 7.595 7.595 7.531 0.064
RESID 119 (I): N 111.908 111.908 111.591 0.317
RESID 119 (I): HA 4.159 4.159 4.294 -0.135
RESID 119 (I): C 174.157 174.157 175.531 -1.374
RESID 119 (I): CA 61.204 61.204 60.837 0.367
RESID 119 (I): CB 38.122 38.122 39.746 -1.624
RESID 119 (I): H 7.964 7.964 7.333 0.631
RESID 120 (E): N 118.108 118.108 118.754 -0.646
RESID 120 (E): HA 3.791 3.791 3.972 -0.181
RESID 120 (E): C 175.575 175.575 175.040 0.535
RESID 120 (E): CA 57.315 57.315 57.528 -0.213
RESID 120 (E): CB 26.716 26.716 27.136 -0.420
RESID 120 (E): H 7.710 7.710 8.290 -0.580
RESID 121 (V): N 110.769 110.769 112.137 -1.368
RESID 121 (V): HA 4.674 4.674 4.509 0.165
RESID 121 (V): C 174.543 174.543 174.165 0.378
RESID 121 (V): CA 58.523 58.523 58.818 -0.295
RESID 121 (V): CB 34.907 34.907 34.408 0.499
RESID 121 (V): H 7.638 7.638 7.819 -0.181
RESID 122 (D): N 118.514 118.514 118.070 0.444
RESID 122 (D): HA 4.715 4.715 4.767 -0.052
RESID 122 (D): C 178.242 178.242 177.586 0.656
RESID 122 (D): CA 54.115 54.115 53.487 0.628
RESID 122 (D): CB 42.831 42.831 42.830 0.001
RESID 122 (D): H 8.439 8.439 8.314 0.125
RESID 123 (T): N 118.509 118.509 118.331 0.178
RESID 123 (T): HA 3.587 3.587 4.099 -0.512
RESID 123 (T): C 176.517 176.517 176.364 0.153
RESID 123 (T): CA 67.116 67.116 65.641 1.475
RESID 123 (T): CB 68.163 68.163 68.773 -0.610
RESID 123 (T): H 8.475 8.475 8.465 0.010
RESID 124 (S): N 115.600 115.600 115.185 0.415
RESID 124 (S): HA 4.191 4.191 4.547 -0.356
RESID 124 (S): C 176.250 176.250 176.166 0.084
RESID 124 (S): CA 61.223 61.223 61.653 -0.430
RESID 124 (S): CB 62.415 62.415 62.873 -0.458
RESID 124 (S): H 8.469 8.469 8.901 -0.432
RESID 125 (E): N 122.460 122.460 122.670 -0.210
RESID 125 (E): HA 4.258 4.258 4.264 -0.006
RESID 125 (E): C 178.344 178.344 178.857 -0.513
RESID 125 (E): CA 58.119 58.119 58.847 -0.728
RESID 125 (E): CB 29.569 29.569 29.229 0.340
RESID 125 (E): H 7.658 7.658 7.645 0.013
RESID 126 (V): N 119.223 119.223 119.856 -0.633
RESID 126 (V): HA 3.328 3.328 3.642 -0.314
RESID 126 (V): C 177.025 177.025 177.870 -0.845
RESID 126 (V): CA 67.909 67.909 66.958 0.951
RESID 126 (V): CB 31.310 31.310 31.326 -0.016
RESID 126 (V): H 7.615 7.615 7.655 -0.040
RESID 127 (E): N 116.926 116.926 119.478 -2.552
RESID 127 (E): HA 4.002 4.002 3.982 0.020
RESID 127 (E): C 179.487 179.487 179.105 0.382
RESID 127 (E): CA 59.853 59.853 59.913 -0.060
RESID 127 (E): CB 29.248 29.248 29.258 -0.010
RESID 127 (E): H 7.890 7.890 7.867 0.023
RESID 128 (T): N 116.864 116.864 117.137 -0.273
RESID 128 (T): HA 3.939 3.939 4.118 -0.179
RESID 128 (T): C 176.124 176.124 176.290 -0.166
RESID 128 (T): CA 66.483 66.483 66.702 -0.219
RESID 128 (T): CB 68.625 68.625 68.864 -0.239
RESID 128 (T): H 7.698 7.698 7.491 0.207
RESID 129 (L): N 122.842 122.842 122.186 0.656
RESID 129 (L): HA 4.022 4.022 4.130 -0.108
RESID 129 (L): CA 57.996 57.996 58.346 -0.350
RESID 129 (L): CB 42.173 42.173 41.665 0.508
RESID 129 (L): H 8.439 8.439 8.311 0.128
RESID 130 (V): N 119.665 119.665 115.019 4.646
RESID 130 (V): HA 3.473 3.473 3.817 -0.344
RESID 130 (V): C 177.491 177.491 177.690 -0.199
RESID 130 (V): CA 67.591 67.591 66.118 1.473
RESID 130 (V): CB 31.490 31.490 30.987 0.503
RESID 130 (V): H 8.448 8.448 8.254 0.194
RESID 131 (T): N 116.355 116.355 117.627 -1.272
RESID 131 (T): HA 3.839 3.839 4.040 -0.201
RESID 131 (T): CA 67.282 67.282 67.481 -0.199
RESID 131 (T): CB 68.490 68.490 68.465 0.025
RESID 131 (T): H 8.180 8.180 7.556 0.624
RESID 132 (E): N 121.882 121.882 120.051 1.831
RESID 132 (E): HA 4.086 4.086 4.158 -0.072
RESID 132 (E): C 177.003 177.003 178.213 -1.210
RESID 132 (E): CA 59.452 59.452 58.045 1.407
RESID 132 (E): CB 29.247 29.247 29.039 0.208
RESID 132 (E): H 8.317 8.317 8.030 0.287
RESID 133 (A): N 123.361 123.361 122.767 0.594
RESID 133 (A): HA 4.179 4.179 4.165 0.014
RESID 133 (A): C 180.131 180.131 179.759 0.372
RESID 133 (A): CA 55.354 55.354 55.164 0.190
RESID 133 (A): CB 19.886 19.886 18.401 1.485
RESID 133 (A): H 8.125 8.125 7.830 0.295
RESID 134 (L): N 116.750 116.750 116.144 0.606
RESID 134 (L): HA 3.998 3.998 4.113 -0.115
RESID 134 (L): C 179.663 179.663 178.394 1.269
RESID 134 (L): CA 57.583 57.583 57.778 -0.195
RESID 134 (L): CB 41.334 41.334 40.885 0.449
RESID 134 (L): H 8.497 8.497 8.036 0.461
RESID 135 (A): N 122.299 122.299 122.835 -0.536
RESID 135 (A): HA 4.207 4.207 4.106 0.101
RESID 135 (A): C 180.454 180.454 179.787 0.667
RESID 135 (A): CA 54.831 54.831 55.110 -0.279
RESID 135 (A): CB 17.922 17.922 18.141 -0.219
RESID 135 (A): H 8.027 8.027 7.647 0.380
RESID 136 (E): N 119.193 119.193 118.096 1.097
RESID 136 (E): HA 4.184 4.184 4.141 0.043
RESID 136 (E): C 179.003 179.003 178.818 0.185
RESID 136 (E): CA 58.546 58.546 58.614 -0.068
RESID 136 (E): CB 29.330 29.330 29.349 -0.018
RESID 136 (E): H 7.943 7.943 7.749 0.194
RESID 137 (I): N 119.392 119.392 119.845 -0.453
RESID 137 (I): HA 3.712 3.712 3.855 -0.143
RESID 137 (I): C 177.681 177.681 178.384 -0.703
RESID 137 (I): CA 64.879 64.879 63.218 1.661
RESID 137 (I): CB 37.929 37.929 37.614 0.315
RESID 137 (I): H 7.908 7.908 7.624 0.284
RESID 139 (K): N 119.181 119.181 116.602 2.579
RESID 139 (K): HA 4.028 4.028 4.127 -0.099
RESID 139 (K): C 178.523 178.523 177.284 1.239
RESID 139 (K): CA 58.839 58.839 58.074 0.765
RESID 139 (K): CB 32.704 32.704 32.985 -0.281
RESID 139 (K): H 7.849 7.849 7.692 0.157
RESID 140 (Q): N 118.425 118.425 113.064 5.361
RESID 140 (Q): HA 4.223 4.223 4.467 -0.244
RESID 140 (Q): C 176.396 176.396 176.579 -0.183
RESID 140 (Q): CA 57.173 57.173 56.332 0.841
RESID 140 (Q): CB 29.214 29.214 30.910 -1.696
RESID 140 (Q): H 8.051 8.051 7.882 0.169
RESID 141 (T): N 114.618 114.618 113.848 0.770
RESID 141 (T): HA 4.102 4.102 3.870 0.232
RESID 141 (T): C 175.531 175.531 173.875 1.656
RESID 141 (T): CA 64.179 64.179 64.790 -0.611
RESID 141 (T): CB 69.315 69.315 67.843 1.472
RESID 141 (T): H 8.129 8.129 8.228 -0.099
RESID 142 (R): N 121.998 121.998 116.667 5.331
RESID 142 (R): HA 4.210 4.210 4.521 -0.311
RESID 142 (R): C 176.918 176.918 173.981 2.937
RESID 142 (R): CA 57.224 57.224 55.411 1.813
RESID 142 (R): CB 30.317 30.317 30.641 -0.324
RESID 142 (R): H 8.087 8.087 8.237 -0.150
RESID 143 (A): N 122.684 122.684 122.128 0.556
RESID 143 (A): HA 4.207 4.207 4.525 -0.318
RESID 143 (A): C 178.376 178.376 175.343 3.033
RESID 143 (A): CA 53.303 53.303 51.475 1.828
RESID 143 (A): CB 18.612 18.612 20.977 -2.365
RESID 143 (A): H 7.923 7.923 7.602 0.321
RESID 144 (L): N 119.264 119.264 112.569 6.695
RESID 144 (L): HA 4.234 4.234 4.986 -0.752
RESID 144 (L): C 177.683 177.683 175.489 2.194
RESID 144 (L): CA 55.597 55.597 55.225 0.372
RESID 144 (L): CB 42.169 42.169 43.495 -1.326
RESID 144 (L): H 7.876 7.876 8.233 -0.357
RESID 145 (E): N 119.841 119.841 119.685 0.156
RESID 145 (E): HA 4.213 4.213 4.474 -0.261
RESID 145 (E): C 176.378 176.378 175.925 0.453
RESID 145 (E): CA 56.713 56.713 55.614 1.099
RESID 145 (E): CB 30.119 30.119 30.159 -0.040
RESID 145 (E): H 8.010 8.010 8.410 -0.400
RESID 146 (L): N 121.776 121.776 122.672 -0.896
RESID 146 (L): HA 4.297 4.297 4.204 0.093
RESID 146 (L): C 176.918 176.918 176.028 0.890
RESID 146 (L): CA 55.151 55.151 55.742 -0.591
RESID 146 (L): CB 42.301 42.301 42.791 -0.490
RESID 146 (L): H 7.962 7.962 7.950 0.012
RESID 147 (V): N 121.369 121.369 120.713 0.656
RESID 147 (V): HA 4.353 4.353 4.685 -0.332
RESID 147 (V): C 174.160 174.160 173.990 0.170
RESID 147 (V): CA 59.838 59.838 59.995 -0.157
RESID 147 (V): CB 32.598 32.598 32.439 0.159
RESID 147 (V): H 7.815 7.815 8.039 -0.224
RESID 148 (P): HA 4.376 4.376 4.776 -0.400
RESID 148 (P): CA 63.103 63.103 62.604 0.499
RESID 148 (P): CB 32.014 32.014 32.836 -0.821
RESID 149 (R): N 121.846 121.846 116.673 5.173
RESID 149 (R): HA 4.378 4.378 4.751 -0.373
RESID 149 (R): C 176.995 176.995 176.209 0.786
RESID 149 (R): CA 56.347 56.347 55.903 0.444
RESID 149 (R): CB 30.784 30.784 31.103 -0.319
RESID 149 (R): H 8.445 8.445 8.741 -0.296
RESID 150 (G): N 109.882 109.882 108.486 1.396
RESID 150 (G): C 174.014 174.014 173.006 1.008
RESID 150 (G): CA 45.088 45.088 44.734 0.354
RESID 150 (G): H 8.439 8.439 8.128 0.311
RESID 151 (S): N 115.455 115.455 114.495 0.960
RESID 151 (S): HA 4.454 4.454 4.920 -0.466
RESID 151 (S): C 174.617 174.617 172.879 1.738
RESID 151 (S): CA 58.269 58.269 57.884 0.385
RESID 151 (S): CB 63.863 63.863 65.945 -2.082
RESID 151 (S): H 8.149 8.149 8.813 -0.664
RESID 152 (H): N 121.149 121.149 118.639 2.510
RESID 152 (H): HA 4.065 4.065 4.872 -0.807
RESID 152 (H): C 175.965 175.965 173.143 2.822
RESID 152 (H): CA 62.285 62.285 55.650 6.636
RESID 152 (H): CB 32.655 32.655 31.812 0.842
RESID 152 (H): H 8.099 8.099 8.649 -0.550
RESID 153 (H): N 123.763 123.763 119.094 4.669
RESID 153 (H): HA 4.524 4.524 4.622 -0.098
RESID 153 (H): C 176.028 176.028 173.458 2.570
RESID 153 (H): CA 56.388 56.388 55.156 1.232
RESID 153 (H): CB 30.514 30.514 32.530 -2.016
RESID 153 (H): H 8.348 8.348 7.711 0.637
N HA C CA CB H
RESID 4 (L): 6.175 0.515 ----- -3.806 ----- -0.438
RESID 5 (P): 0.189 -0.022 1.924 -0.831 0.565 -0.204
RESID 6 (G): 4.532 -0.382 0.046 1.075 -1.111 0.528
RESID 7 (N): 2.026 -0.438 -1.112 -0.127 -1.357 0.546
RESID 8 (K): 0.761 -0.188 1.068 -4.236 2.626 0.043
RESID 9 (D): ----- 0.197 1.411 -0.855 1.074 -----
RESID 10 (K): 6.927 0.585 -0.021 2.041 -1.399 0.583
RESID 11 (K): -0.025 0.116 0.399 -5.096 2.491 0.902
RESID 12 (A): ----- -0.062 -0.365 -0.919 0.807 -----
RESID 13 (S): 1.784 0.033 -1.263 0.016 1.567 0.716
RESID 14 (L): 3.452 0.100 1.993 0.802 0.535 0.581
RESID 15 (K): 5.869 -0.012 -2.490 -0.903 0.730 0.772
RESID 16 (K): 0.714 -0.377 -0.733 -3.417 0.360 0.335
RESID 17 (S): 12.193 -0.379 -2.747 -1.045 -0.102 0.775
RESID 18 (P): -8.013 0.238 0.039 -1.737 ----- 1.174
RESID 19 (A): -0.904 0.067 -0.609 -0.878 0.610 0.700
RESID 20 (K): 3.866 -0.262 0.410 -0.595 0.235 0.535
RESID 21 (V): 6.626 -0.452 0.262 -0.620 0.900 0.461
RESID 22 (Q): 11.236 -0.415 -1.103 0.146 -1.577 1.053
RESID 23 (S): -0.977 0.221 1.648 -0.686 ----- 0.374
RESID 24 (K): 4.994 -0.277 0.498 2.596 -0.664 1.048
RESID 25 (D): -6.862 0.061 -1.454 -1.974 -0.002 -0.702
RESID 26 (R): -0.110 0.144 -1.915 -2.523 -0.073 0.310
RESID 27 (D): 1.898 0.387 -0.982 -1.606 0.704 0.197
RESID 28 (M): 3.258 0.195 1.063 -0.363 ----- 0.518
RESID 29 (G): -1.986 -0.154 -1.313 0.095 -1.587 0.661
RESID 30 (A): 0.979 -0.099 0.536 0.198 -0.587 0.772
RESID 31 (A): 0.599 0.017 0.780 1.137 0.052 0.016
RESID 32 (L): -2.346 -0.111 -0.485 -1.835 -0.025 0.390
RESID 33 (R): -3.090 -0.306 1.816 2.677 0.317 0.782
RESID 34 (S): -1.058 -0.155 0.336 0.470 0.521 -0.434
RESID 35 (A): -0.162 -0.060 0.380 -1.361 -1.130 0.050
RESID 36 (Y): -8.396 -0.424 -2.079 -3.175 0.663 -0.415
RESID 37 (Q): 2.722 0.119 0.265 0.401 -0.113 -0.753
RESID 38 (K): 0.049 -0.295 1.860 1.373 -0.909 0.800
RESID 39 (T): 3.601 -0.617 -0.472 4.719 -1.277 -0.231
RESID 40 (I): -7.535 -0.044 -0.585 -2.525 -1.012 -0.750
RESID 41 (E): 0.789 -0.411 1.442 -0.275 -0.033 -1.057
RESID 42 (E): 1.007 -0.732 2.792 0.380 1.133 -0.836
RESID 43 (Q): ----- -0.252 0.628 -1.299 0.032 -----
RESID 44 (V): 8.403 -0.136 -3.489 -2.793 0.870 0.023
RESID 45 (P): -0.703 -0.271 1.184 0.784 1.004 0.133
RESID 46 (D): 4.070 -0.961 4.444 8.110 -0.994 1.303
RESID 47 (E): ----- -0.252 3.896 2.619 -1.980 -----
RESID 48 (M): -1.878 -0.398 1.238 4.303 -0.895 -0.934
RESID 49 (L): -0.321 -0.355 3.036 2.337 -1.955 -0.298
RESID 50 (D): 5.354 -0.423 3.887 5.963 -2.459 1.075
RESID 51 (L): -2.212 -0.293 2.146 2.444 0.351 -1.380
RESID 52 (L): ----- -0.312 5.035 2.323 -1.469 -----
RESID 53 (N): 4.578 -0.122 1.342 1.578 -0.937 0.263
RESID 54 (K): -2.247 -0.024 0.020 -1.052 0.291 0.260
RESID 55 (L): 1.585 0.253 -1.732 -3.165 ----- -0.095
RESID 56 (A): 0.564 -0.002 -3.038 -2.646 0.610 -0.192
RESID 57 (L): 1.416 -0.248 -4.107 0.500 1.319 -0.089
RESID 58 (E): 0.037 0.232 -2.754 -3.622 1.083 0.377
RESID 59 (L): 5.144 0.220 -1.757 -0.522 0.994 0.585
RESID 60 (V): 0.177 0.412 -3.924 -5.446 0.506 0.255
RESID 61 (P): 0.081 0.331 0.511 -2.334 0.587 0.393
RESID 62 (R): 6.238 0.061 3.483 -0.710 ----- 0.292
RESID 63 (I): 3.403 -0.138 1.676 1.392 0.073 0.124
RESID 64 (W): -0.077 -0.104 0.492 -0.670 -0.666 1.372
RESID 65 (A): 0.286 -0.353 0.926 -0.032 0.056 0.209
RESID 66 (S): -2.450 -0.031 -0.637 0.029 0.470 -0.006
RESID 67 (A): 1.082 0.095 -0.399 -0.968 0.064 -0.023
RESID 68 (N): 1.247 -0.280 -0.301 -1.133 -0.131 0.148
RESID 69 (A): 3.429 -0.300 0.996 0.803 0.032 0.346
RESID 70 (D): 0.049 -0.046 -0.094 0.542 -0.486 0.535
RESID 71 (G): 0.596 ----- -0.688 -0.211 ----- -0.092
RESID 72 (E): -0.219 0.150 0.820 -0.831 -0.079 0.110
RESID 73 (A): 6.485 -0.299 2.754 0.389 -2.463 1.051
RESID 74 (Q): 0.972 -0.257 0.755 0.152 -1.008 -0.203
RESID 75 (T): 1.565 -0.209 1.704 0.516 -0.001 0.551
RESID 76 (S): 1.894 -0.531 1.966 0.285 -1.899 0.013
RESID 77 (Q): 1.924 -0.184 2.408 -0.223 -1.861 -0.201
RESID 78 (S): 2.134 -0.342 1.260 1.050 -1.706 -0.157
RESID 79 (D): 2.029 -0.048 0.276 0.584 -0.837 -0.318
RESID 80 (A): -0.527 0.074 -1.427 0.053 -0.036 0.571
RESID 81 (E): -0.832 0.276 0.029 -1.581 1.496 -0.308
RESID 82 (G): 2.927 ----- 0.657 0.667 ----- 0.397
RESID 83 (T): 1.686 -0.476 1.684 1.372 -0.788 0.219
RESID 84 (E): 3.476 -0.501 0.166 1.547 -1.356 0.474
RESID 85 (A): -3.048 -0.224 0.905 0.160 0.405 -0.574
RESID 86 (V): 0.692 -0.208 1.327 0.492 0.494 -0.324
RESID 87 (A): 3.274 -0.406 1.861 1.744 -0.918 0.386
RESID 88 (R): 2.030 -0.489 1.045 2.618 -0.744 0.814
RESID 89 (A): -1.908 -0.144 2.000 0.617 -0.246 -0.397
RESID 90 (R): 2.272 -0.266 2.652 1.720 -1.830 -0.052
RESID 91 (L): 0.754 -0.417 2.559 3.074 -0.207 0.165
RESID 92 (A): -2.395 -0.052 0.555 -0.159 0.408 0.074
RESID 93 (R): -1.733 -0.160 ----- 0.605 -0.429 -0.409
RESID 94 (M): -1.836 0.104 1.131 -0.799 0.369 -0.093
RESID 95 (T): -4.160 0.162 -0.472 -2.970 -0.635 0.221
RESID 96 (P): ----- 0.296 ----- 1.110 0.141 -----
RESID 97 (L): 2.957 -0.383 1.222 2.063 -0.248 0.859
RESID 98 (S): -2.206 -0.075 1.255 0.834 -0.005 -0.140
RESID 100 (Q): -2.280 -0.183 -0.736 1.800 2.007 0.551
RESID 101 (A): -3.260 -0.361 0.397 1.494 0.680 0.552
RESID 102 (L): -2.304 -0.175 -0.369 0.285 -0.365 0.511
RESID 103 (L): 2.432 -0.133 3.112 1.359 0.745 1.389
RESID 104 (L): 0.382 -0.424 0.397 3.180 0.809 1.784
RESID 105 (T): -2.042 0.347 1.631 -0.393 -1.160 -0.214
RESID 106 (A): 1.772 -0.312 1.149 1.216 -1.051 0.509
RESID 107 (M): -2.710 -0.146 1.445 2.571 0.272 -0.452
RESID 108 (E): -6.071 -0.266 1.235 0.236 0.029 0.361
RESID 109 (G): -4.056 ----- ----- 0.385 ----- -1.569
RESID 110 (F): -0.750 0.216 -0.034 2.445 -0.319 0.744
RESID 111 (S): -0.028 -0.107 ----- -1.312 -0.659 0.955
RESID 112 (P): ----- -0.236 ----- 1.033 -0.274 -----
RESID 113 (E): -0.701 -0.040 0.664 0.702 -0.609 0.140
RESID 114 (D): 3.344 -0.140 ----- 0.047 -0.613 -0.010
RESID 115 (A): 0.138 -0.682 -0.520 0.487 -0.606 1.062
RESID 116 (A): -0.250 -0.497 0.871 1.046 -0.871 0.839
RESID 117 (Y): -1.492 -0.076 0.307 -1.084 -1.161 -0.565
RESID 118 (L): 0.356 -0.599 1.887 2.484 -0.037 0.064
RESID 119 (I): 0.317 -0.135 -1.374 0.367 -1.624 0.631
RESID 120 (E): -0.646 -0.181 0.535 -0.213 -0.420 -0.580
RESID 121 (V): -1.368 0.165 0.378 -0.295 0.499 -0.181
RESID 122 (D): 0.444 -0.052 0.656 0.628 0.001 0.125
RESID 123 (T): 0.178 -0.512 0.153 1.475 -0.610 0.010
RESID 124 (S): 0.415 -0.356 0.084 -0.430 -0.458 -0.432
RESID 125 (E): -0.210 -0.006 -0.513 -0.728 0.340 0.013
RESID 126 (V): -0.633 -0.314 -0.845 0.951 -0.016 -0.040
RESID 127 (E): -2.552 0.020 0.382 -0.060 -0.010 0.023
RESID 128 (T): -0.273 -0.179 -0.166 -0.219 -0.239 0.207
RESID 129 (L): 0.656 -0.108 ----- -0.350 0.508 0.128
RESID 130 (V): 4.646 -0.344 -0.199 1.473 0.503 0.194
RESID 131 (T): -1.272 -0.201 ----- -0.199 0.025 0.624
RESID 132 (E): 1.831 -0.072 -1.210 1.407 0.208 0.287
RESID 133 (A): 0.594 0.014 0.372 0.190 1.485 0.295
RESID 134 (L): 0.606 -0.115 1.269 -0.195 0.449 0.461
RESID 135 (A): -0.536 0.101 0.667 -0.279 -0.219 0.380
RESID 136 (E): 1.097 0.043 0.185 -0.068 -0.018 0.194
RESID 137 (I): -0.453 -0.143 -0.703 1.661 0.315 0.284
RESID 139 (K): 2.579 -0.099 1.239 0.765 -0.281 0.157
RESID 140 (Q): 5.361 -0.244 -0.183 0.841 -1.696 0.169
RESID 141 (T): 0.770 0.232 1.656 -0.611 1.472 -0.099
RESID 142 (R): 5.331 -0.311 2.937 1.813 -0.324 -0.150
RESID 143 (A): 0.556 -0.318 3.033 1.828 -2.365 0.321
RESID 144 (L): 6.695 -0.752 2.194 0.372 -1.326 -0.357
RESID 145 (E): 0.156 -0.261 0.453 1.099 -0.040 -0.400
RESID 146 (L): -0.896 0.093 0.890 -0.591 -0.490 0.012
RESID 147 (V): 0.656 -0.332 0.170 -0.157 0.159 -0.224
RESID 148 (P): ----- -0.400 ----- 0.499 -0.821 -----
RESID 149 (R): 5.173 -0.373 0.786 0.444 -0.319 -0.296
RESID 150 (G): 1.396 ----- 1.008 0.354 ----- 0.311
RESID 151 (S): 0.960 -0.466 1.738 0.385 -2.082 -0.664
RESID 152 (H): 2.510 -0.807 2.822 6.636 0.842 -0.550
RESID 153 (H): 4.669 -0.098 2.570 1.232 -2.016 0.637
DATA CS_STAT_INFO N RMS: 3.219 ppm Count: 190 Average Difference: -0.545 +/- 3.181 ppm
DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 218 Average Difference: 0.154 +/- 0.305 ppm
DATA CS_STAT_INFO C RMS: 1.558 ppm Count: 181 Average Difference: -0.516 +/- 1.474 ppm
DATA CS_STAT_INFO CA RMS: 1.864 ppm Count: 208 Average Difference: -0.454 +/- 1.813 ppm
DATA CS_STAT_INFO CB RMS: 0.951 ppm Count: 189 Average Difference: 0.114 +/- 0.946 ppm
DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 190 Average Difference: -0.190 +/- 0.533 ppm
############################################################################
For conformer 8:
Atom Original Corrected SPARTA Difference
RESID 3 (D): N 122.013 122.013 121.342 0.671
RESID 3 (D): HA 4.586 4.586 4.388 0.198
RESID 3 (D): C 175.426 175.426 177.285 -1.859
RESID 3 (D): CA 53.846 53.846 56.348 -2.502
RESID 3 (D): CB 41.124 41.124 40.662 0.462
RESID 3 (D): H 8.360 8.360 8.114 0.245
RESID 4 (L): N 123.673 123.673 116.414 7.259
RESID 4 (L): HA 4.593 4.593 4.152 0.441
RESID 4 (L): CA 52.936 52.936 56.198 -3.262
RESID 4 (L): H 8.107 8.107 8.484 -0.377
RESID 5 (P): N 118.346 118.346 119.071 -0.725
RESID 5 (P): HA 4.367 4.367 4.358 0.009
RESID 5 (P): C 178.736 178.736 176.719 2.017
RESID 5 (P): CA 63.531 63.531 64.430 -0.899
RESID 5 (P): CB 31.807 31.807 31.201 0.606
RESID 5 (P): H 7.472 7.472 7.617 -0.145
RESID 6 (G): N 108.470 108.470 104.648 3.822
RESID 6 (G): HA 4.164 4.164 4.459 -0.295
RESID 6 (G): C 174.204 174.204 175.304 -1.100
RESID 6 (G): CA 45.368 45.368 45.125 0.243
RESID 6 (G): CB 29.312 29.312 30.914 -1.602
RESID 6 (G): H 8.412 8.412 7.589 0.823
RESID 7 (N): N 118.687 118.687 117.987 0.700
RESID 7 (N): HA 4.655 4.655 4.687 -0.032
RESID 7 (N): C 175.692 175.692 177.072 -1.380
RESID 7 (N): CA 53.475 53.475 54.808 -1.333
RESID 7 (N): CB 38.900 38.900 38.996 -0.096
RESID 7 (N): H 8.173 8.173 8.073 0.100
RESID 8 (K): N 121.405 121.405 119.712 1.693
RESID 8 (K): HA 3.962 3.962 4.130 -0.168
RESID 8 (K): C 176.401 176.401 175.614 0.787
RESID 8 (K): CA 56.785 56.785 60.743 -3.958
RESID 8 (K): CB 32.645 32.645 29.951 2.695
RESID 8 (K): H 8.279 8.279 7.901 0.378
RESID 9 (D): HA 4.546 4.546 4.354 0.192
RESID 9 (D): C 176.380 176.380 175.085 1.295
RESID 9 (D): CA 54.393 54.393 55.371 -0.978
RESID 9 (D): CB 41.121 41.121 40.138 0.983
RESID 10 (K): N 121.832 121.832 114.622 7.210
RESID 10 (K): HA 4.234 4.234 3.340 0.894
RESID 10 (K): C 176.819 176.819 176.851 -0.032
RESID 10 (K): CA 56.434 56.434 53.877 2.557
RESID 10 (K): CB 32.708 32.708 33.714 -1.006
RESID 10 (K): H 8.134 8.134 7.418 0.716
RESID 11 (K): N 121.835 121.835 121.709 0.126
RESID 11 (K): HA 4.216 4.216 4.074 0.142
RESID 11 (K): C 176.659 176.659 176.336 0.323
RESID 11 (K): CA 56.667 56.667 61.680 -5.013
RESID 11 (K): CB 32.704 32.704 30.059 2.644
RESID 11 (K): H 8.248 8.248 7.272 0.976
RESID 12 (A): HA 4.289 4.289 4.341 -0.052
RESID 12 (A): C 177.932 177.932 178.020 -0.088
RESID 12 (A): CA 52.578 52.578 53.000 -0.422
RESID 12 (A): CB 19.255 19.255 18.702 0.553
RESID 13 (S): N 114.878 114.878 113.322 1.556
RESID 13 (S): HA 4.437 4.437 4.226 0.211
RESID 13 (S): C 174.743 174.743 175.971 -1.228
RESID 13 (S): CA 58.371 58.371 58.958 -0.587
RESID 13 (S): CB 63.783 63.783 62.232 1.551
RESID 13 (S): H 8.236 8.236 7.613 0.623
RESID 14 (L): N 121.148 121.148 117.299 3.849
RESID 14 (L): HA 3.782 3.782 3.219 0.563
RESID 14 (L): C 179.161 179.161 177.491 1.670
RESID 14 (L): CA 57.467 57.467 56.390 1.077
RESID 14 (L): CB 41.541 41.541 40.788 0.753
RESID 14 (L): H 8.040 8.040 7.508 0.532
RESID 15 (K): N 123.130 123.130 116.913 6.217
RESID 15 (K): HA 4.237 4.237 4.010 0.227
RESID 15 (K): C 176.334 176.334 178.646 -2.312
RESID 15 (K): CA 56.543 56.543 57.917 -1.374
RESID 15 (K): CB 32.769 32.769 32.669 0.100
RESID 15 (K): H 8.219 8.219 7.689 0.530
RESID 16 (K): N 122.779 122.779 120.262 2.517
RESID 16 (K): HA 3.719 3.719 4.113 -0.394
RESID 16 (K): C 176.341 176.341 177.202 -0.861
RESID 16 (K): CA 55.883 55.883 59.050 -3.167
RESID 16 (K): CB 33.040 33.040 32.235 0.805
RESID 16 (K): H 8.256 8.256 7.629 0.627
RESID 17 (S): N 119.025 119.025 107.964 11.061
RESID 17 (S): HA 4.325 4.325 4.812 -0.487
RESID 17 (S): C 172.585 172.585 175.958 -3.373
RESID 17 (S): CA 55.976 55.976 56.724 -0.748
RESID 17 (S): CB 63.318 63.318 62.860 0.458
RESID 17 (S): H 8.331 8.331 7.296 1.035
RESID 18 (P): N 103.076 103.076 110.990 -7.914
RESID 18 (P): HA 4.400 4.400 4.283 0.117
RESID 18 (P): C 176.036 176.036 176.139 -0.103
RESID 18 (P): CA 63.136 63.136 64.863 -1.727
RESID 18 (P): H 8.817 8.817 7.475 1.342
RESID 19 (A): N 124.279 124.279 123.077 1.202
RESID 19 (A): HA 4.236 4.236 4.151 0.085
RESID 19 (A): C 177.651 177.651 178.298 -0.647
RESID 19 (A): CA 52.376 52.376 54.252 -1.875
RESID 19 (A): CB 19.176 19.176 19.082 0.094
RESID 19 (A): H 8.269 8.269 7.552 0.717
RESID 20 (K): N 120.932 120.932 117.679 3.253
RESID 20 (K): HA 4.298 4.298 4.651 -0.353
RESID 20 (K): C 176.473 176.473 176.798 -0.325
RESID 20 (K): CA 56.169 56.169 56.437 -0.268
RESID 20 (K): CB 32.979 32.979 32.973 0.006
RESID 20 (K): H 8.248 8.248 8.044 0.204
RESID 21 (V): N 121.877 121.877 116.154 5.723
RESID 21 (V): HA 4.070 4.070 4.397 -0.327
RESID 21 (V): C 175.993 175.993 176.481 -0.488
RESID 21 (V): CA 62.129 62.129 63.282 -1.153
RESID 21 (V): CB 32.790 32.790 32.289 0.501
RESID 21 (V): H 8.125 8.125 7.594 0.531
RESID 22 (Q): N 124.587 124.587 117.701 6.886
RESID 22 (Q): HA 4.369 4.369 4.964 -0.595
RESID 22 (Q): C 175.871 175.871 176.557 -0.686
RESID 22 (Q): CA 55.548 55.548 55.062 0.485
RESID 22 (Q): CB 29.585 29.585 29.925 -0.340
RESID 22 (Q): H 8.517 8.517 7.899 0.618
RESID 23 (S): N 117.746 117.746 117.328 0.418
RESID 23 (S): HA 4.396 4.396 4.312 0.084
RESID 23 (S): C 174.940 174.940 172.609 2.331
RESID 23 (S): CA 58.344 58.344 58.304 0.040
RESID 23 (S): H 8.397 8.397 7.836 0.561
RESID 24 (K): N 123.103 123.103 118.497 4.606
RESID 24 (K): HA 4.273 4.273 4.620 -0.347
RESID 24 (K): C 176.597 176.597 176.072 0.525
RESID 24 (K): CA 57.039 57.039 54.083 2.957
RESID 24 (K): CB 32.618 32.618 33.702 -1.084
RESID 24 (K): H 8.483 8.483 7.625 0.858
RESID 25 (D): N 119.685 119.685 125.834 -6.149
RESID 25 (D): HA 4.436 4.436 4.461 -0.025
RESID 25 (D): C 176.404 176.404 177.567 -1.163
RESID 25 (D): CA 55.057 55.057 56.376 -1.319
RESID 25 (D): CB 40.908 40.908 40.733 0.175
RESID 25 (D): H 8.314 8.314 9.137 -0.823
RESID 26 (R): N 120.347 120.347 121.329 -0.982
RESID 26 (R): HA 4.200 4.200 4.075 0.125
RESID 26 (R): C 176.240 176.240 178.398 -2.158
RESID 26 (R): CA 56.717 56.717 58.803 -2.086
RESID 26 (R): CB 30.282 30.282 30.090 0.192
RESID 26 (R): H 8.049 8.049 7.945 0.104
RESID 27 (D): N 120.620 120.620 117.627 2.993
RESID 27 (D): HA 4.591 4.591 4.260 0.331
RESID 27 (D): C 177.118 177.118 178.098 -0.980
RESID 27 (D): CA 54.541 54.541 56.443 -1.902
RESID 27 (D): CB 41.077 41.077 40.169 0.909
RESID 27 (D): H 8.126 8.126 8.458 -0.332
RESID 28 (M): N 122.891 122.891 119.473 3.418
RESID 28 (M): HA 4.392 4.392 4.230 0.162
RESID 28 (M): C 178.263 178.263 177.135 1.128
RESID 28 (M): CA 56.829 56.829 57.146 -0.317
RESID 28 (M): H 8.607 8.607 7.845 0.762
RESID 29 (G): N 107.365 107.365 109.310 -1.945
RESID 29 (G): HA 4.361 4.361 4.543 -0.182
RESID 29 (G): C 175.260 175.260 176.652 -1.392
RESID 29 (G): CA 48.237 48.237 48.116 0.121
RESID 29 (G): CB 39.538 39.538 41.168 -1.630
RESID 29 (G): H 8.641 8.641 8.035 0.606
RESID 30 (A): N 123.752 123.752 123.015 0.737
RESID 30 (A): HA 3.971 3.971 4.054 -0.084
RESID 30 (A): C 180.548 180.548 179.594 0.954
RESID 30 (A): CA 54.957 54.957 54.680 0.277
RESID 30 (A): CB 18.068 18.068 18.535 -0.467
RESID 30 (A): H 7.972 7.972 7.267 0.705
RESID 31 (A): N 121.802 121.802 121.425 0.377
RESID 31 (A): HA 4.098 4.098 4.057 0.041
RESID 31 (A): C 181.104 181.104 180.269 0.835
RESID 31 (A): CA 55.114 55.114 54.014 1.100
RESID 31 (A): CB 18.059 18.059 18.311 -0.252
RESID 31 (A): H 7.939 7.939 7.948 -0.009
RESID 32 (L): N 119.688 119.688 118.162 1.526
RESID 32 (L): HA 4.009 4.009 4.293 -0.284
RESID 32 (L): C 178.190 178.190 178.753 -0.563
RESID 32 (L): CA 57.940 57.940 58.320 -0.380
RESID 32 (L): CB 41.814 41.814 41.139 0.675
RESID 32 (L): H 8.307 8.307 7.858 0.449
RESID 33 (R): N 116.246 116.246 120.681 -4.435
RESID 33 (R): HA 3.838 3.838 4.175 -0.337
RESID 33 (R): C 180.166 180.166 178.367 1.799
RESID 33 (R): CA 61.569 61.569 59.109 2.460
RESID 33 (R): CB 30.611 30.611 30.286 0.325
RESID 33 (R): H 8.423 8.423 7.667 0.756
RESID 34 (S): N 113.170 113.170 114.045 -0.875
RESID 34 (S): HA 4.252 4.252 4.446 -0.194
RESID 34 (S): C 176.666 176.666 176.541 0.125
RESID 34 (S): CA 61.557 61.557 61.156 0.401
RESID 34 (S): CB 62.846 62.846 62.392 0.454
RESID 34 (S): H 8.117 8.117 8.551 -0.434
RESID 35 (A): N 122.963 122.963 123.124 -0.161
RESID 35 (A): HA 3.933 3.933 4.050 -0.117
RESID 35 (A): C 178.921 178.921 178.668 0.253
RESID 35 (A): CA 54.458 54.458 56.593 -2.135
RESID 35 (A): CB 17.949 17.949 19.037 -1.088
RESID 35 (A): H 7.705 7.705 7.804 -0.099
RESID 36 (Y): N 112.831 112.831 120.393 -7.562
RESID 36 (Y): HA 3.929 3.929 4.583 -0.654
RESID 36 (Y): C 175.716 175.716 177.729 -2.013
RESID 36 (Y): CA 57.752 57.752 60.093 -2.341
RESID 36 (Y): CB 38.555 38.555 38.192 0.363
RESID 36 (Y): H 7.203 7.203 7.703 -0.500
RESID 37 (Q): N 121.418 121.418 120.544 0.874
RESID 37 (Q): HA 4.158 4.158 4.097 0.061
RESID 37 (Q): C 177.510 177.510 176.965 0.545
RESID 37 (Q): CA 58.648 58.648 58.093 0.555
RESID 37 (Q): CB 28.301 28.301 28.536 -0.235
RESID 37 (Q): H 7.208 7.208 7.891 -0.683
RESID 38 (K): N 117.107 117.107 117.389 -0.282
RESID 38 (K): HA 3.985 3.985 4.264 -0.279
RESID 38 (K): C 179.007 179.007 177.381 1.626
RESID 38 (K): CA 59.160 59.160 58.040 1.120
RESID 38 (K): CB 31.695 31.695 32.421 -0.726
RESID 38 (K): H 8.443 8.443 7.721 0.722
RESID 39 (T): N 113.151 113.151 109.720 3.431
RESID 39 (T): HA 3.800 3.800 4.423 -0.623
RESID 39 (T): C 175.621 175.621 176.136 -0.515
RESID 39 (T): CA 67.238 67.238 62.604 4.634
RESID 39 (T): CB 69.537 69.537 70.662 -1.125
RESID 39 (T): H 7.610 7.610 7.828 -0.218
RESID 40 (I): N 114.958 114.958 123.339 -8.381
RESID 40 (I): HA 3.749 3.749 3.845 -0.096
RESID 40 (I): C 176.415 176.415 176.400 0.015
RESID 40 (I): CA 61.895 61.895 64.744 -2.849
RESID 40 (I): CB 36.414 36.414 37.058 -0.644
RESID 40 (I): H 7.132 7.132 7.761 -0.629
RESID 41 (E): N 118.462 118.462 117.946 0.516
RESID 41 (E): HA 4.127 4.127 4.548 -0.421
RESID 41 (E): C 176.616 176.616 175.196 1.420
RESID 41 (E): CA 56.205 56.205 56.541 -0.336
RESID 41 (E): CB 30.398 30.398 30.522 -0.124
RESID 41 (E): H 7.117 7.117 8.198 -1.081
RESID 42 (E): N 120.052 120.052 119.156 0.896
RESID 42 (E): HA 4.138 4.138 4.730 -0.592
RESID 42 (E): C 176.811 176.811 173.965 2.846
RESID 42 (E): CA 56.154 56.154 55.877 0.278
RESID 42 (E): CB 30.896 30.896 29.366 1.530
RESID 42 (E): H 7.057 7.057 7.883 -0.826
RESID 43 (Q): HA 4.114 4.114 4.347 -0.233
RESID 43 (Q): C 176.198 176.198 176.323 -0.125
RESID 43 (Q): CA 55.861 55.861 57.164 -1.303
RESID 43 (Q): CB 28.830 28.830 28.865 -0.035
RESID 44 (V): N 126.691 126.691 118.423 8.268
RESID 44 (V): HA 3.938 3.938 4.031 -0.093
RESID 44 (V): C 173.781 173.781 177.064 -3.283
RESID 44 (V): CA 61.374 61.374 63.967 -2.593
RESID 44 (V): CB 32.050 32.050 31.664 0.386
RESID 44 (V): H 8.584 8.584 8.452 0.132
RESID 45 (P): N 116.921 116.921 117.294 -0.373
RESID 45 (P): HA 4.329 4.329 4.401 -0.072
RESID 45 (P): C 177.782 177.782 176.843 0.939
RESID 45 (P): CA 63.158 63.158 63.486 -0.328
RESID 45 (P): CB 33.342 33.342 32.829 0.513
RESID 45 (P): H 8.033 8.033 7.756 0.277
RESID 46 (D): N 125.229 125.229 120.726 4.503
RESID 46 (D): HA 4.220 4.220 5.066 -0.846
RESID 46 (D): C 177.904 177.904 173.368 4.536
RESID 46 (D): CA 58.082 58.082 49.885 8.197
RESID 46 (D): CB 40.505 40.505 41.434 -0.929
RESID 46 (D): H 8.856 8.856 7.562 1.294
RESID 47 (E): HA 4.140 4.140 4.542 -0.402
RESID 47 (E): C 179.690 179.690 175.453 4.237
RESID 47 (E): CA 59.409 59.409 55.973 3.436
RESID 47 (E): CB 28.722 28.722 30.946 -2.224
RESID 48 (M): N 115.509 115.509 115.885 -0.376
RESID 48 (M): HA 4.040 4.040 4.568 -0.528
RESID 48 (M): C 177.155 177.155 175.708 1.447
RESID 48 (M): CA 59.219 59.219 54.835 4.384
RESID 48 (M): CB 31.918 31.918 33.008 -1.090
RESID 48 (M): H 7.424 7.424 8.424 -1.000
RESID 49 (L): N 120.007 120.007 121.353 -1.346
RESID 49 (L): HA 3.883 3.883 4.348 -0.465
RESID 49 (L): C 179.486 179.486 176.845 2.641
RESID 49 (L): CA 57.948 57.948 55.846 2.102
RESID 49 (L): CB 40.524 40.524 42.596 -2.072
RESID 49 (L): H 7.509 7.509 8.116 -0.607
RESID 50 (D): N 118.443 118.443 113.100 5.343
RESID 50 (D): HA 4.331 4.331 4.836 -0.505
RESID 50 (D): C 178.881 178.881 174.623 4.258
RESID 50 (D): CA 57.361 57.361 51.088 6.273
RESID 50 (D): CB 40.975 40.975 43.643 -2.668
RESID 50 (D): H 8.412 8.412 7.416 0.996
RESID 51 (L): N 118.483 118.483 121.442 -2.959
RESID 51 (L): HA 3.986 3.986 4.386 -0.400
RESID 51 (L): C 178.678 178.678 176.744 1.934
RESID 51 (L): CA 58.075 58.075 55.398 2.677
RESID 51 (L): CB 42.422 42.422 42.503 -0.081
RESID 51 (L): H 6.918 6.918 8.326 -1.408
RESID 52 (L): HA 3.876 3.876 4.299 -0.423
RESID 52 (L): C 180.304 180.304 175.481 4.823
RESID 52 (L): CA 58.043 58.043 56.020 2.023
RESID 52 (L): CB 40.890 40.890 42.332 -1.442
RESID 53 (N): N 117.281 117.281 113.025 4.256
RESID 53 (N): HA 4.434 4.434 4.554 -0.120
RESID 53 (N): C 177.479 177.479 176.266 1.213
RESID 53 (N): CA 55.288 55.288 53.725 1.563
RESID 53 (N): CB 37.923 37.923 38.872 -0.949
RESID 53 (N): H 8.103 8.103 7.900 0.203
RESID 54 (K): N 118.878 118.878 121.048 -2.170
RESID 54 (K): HA 4.198 4.198 4.439 -0.241
RESID 54 (K): C 177.907 177.907 177.850 0.057
RESID 54 (K): CA 57.932 57.932 58.833 -0.901
RESID 54 (K): CB 32.590 32.590 32.321 0.269
RESID 54 (K): H 7.549 7.549 7.300 0.249
RESID 55 (L): N 120.666 120.666 119.314 1.352
RESID 55 (L): HA 4.496 4.496 4.368 0.128
RESID 55 (L): C 176.584 176.584 178.265 -1.681
RESID 55 (L): CA 53.840 53.840 57.004 -3.163
RESID 55 (L): H 7.461 7.461 7.710 -0.249
RESID 56 (A): N 124.628 124.628 124.079 0.549
RESID 56 (A): HA 4.374 4.374 4.186 0.188
RESID 56 (A): C 177.003 177.003 179.824 -2.821
RESID 56 (A): CA 52.737 52.737 55.386 -2.650
RESID 56 (A): CB 18.967 18.967 18.366 0.601
RESID 56 (A): H 7.630 7.630 7.798 -0.168
RESID 57 (L): N 119.043 119.043 116.760 2.283
RESID 57 (L): HA 4.348 4.348 4.500 -0.152
RESID 57 (L): C 175.812 175.812 180.022 -4.210
RESID 57 (L): CA 55.147 55.147 54.819 0.328
RESID 57 (L): CB 42.248 42.248 41.013 1.235
RESID 57 (L): H 7.573 7.573 7.422 0.151
RESID 58 (E): N 120.784 120.784 119.651 1.133
RESID 58 (E): HA 4.431 4.431 4.113 0.318
RESID 58 (E): C 176.211 176.211 178.875 -2.664
RESID 58 (E): CA 55.288 55.288 58.952 -3.664
RESID 58 (E): CB 30.453 30.453 29.415 1.038
RESID 58 (E): H 8.292 8.292 8.016 0.276
RESID 59 (L): N 124.198 124.198 118.557 5.641
RESID 59 (L): HA 4.440 4.440 4.140 0.300
RESID 59 (L): C 176.758 176.758 178.712 -1.954
RESID 59 (L): CA 55.124 55.124 55.601 -0.477
RESID 59 (L): CB 42.304 42.304 40.956 1.348
RESID 59 (L): H 8.569 8.569 7.522 1.047
RESID 60 (V): N 122.364 122.364 122.047 0.317
RESID 60 (V): HA 4.429 4.429 4.022 0.407
RESID 60 (V): C 174.215 174.215 178.093 -3.878
RESID 60 (V): CA 59.799 59.799 65.234 -5.435
RESID 60 (V): CB 32.682 32.682 32.049 0.633
RESID 60 (V): H 8.087 8.087 7.721 0.366
RESID 61 (P): N 119.284 119.284 119.441 -0.157
RESID 61 (P): HA 4.414 4.414 4.164 0.250
RESID 61 (P): C 178.983 178.983 178.675 0.308
RESID 61 (P): CA 63.324 63.324 65.720 -2.396
RESID 61 (P): CB 32.053 32.053 31.047 1.006
RESID 61 (P): H 8.786 8.786 8.591 0.195
RESID 62 (R): N 126.605 126.605 119.923 6.682
RESID 62 (R): HA 4.151 4.151 4.110 0.041
RESID 62 (R): C 181.116 181.116 177.594 3.522
RESID 62 (R): CA 57.397 57.397 57.949 -0.552
RESID 62 (R): H 7.951 7.951 7.634 0.317
RESID 63 (I): N 124.898 124.898 121.661 3.237
RESID 63 (I): HA 3.746 3.746 3.909 -0.163
RESID 63 (I): C 178.549 178.549 176.925 1.624
RESID 63 (I): CA 62.724 62.724 61.242 1.482
RESID 63 (I): CB 36.600 36.600 36.549 0.051
RESID 63 (I): H 7.531 7.531 7.344 0.187
RESID 64 (W): N 122.035 122.035 122.002 0.033
RESID 64 (W): HA 3.448 3.448 3.601 -0.153
RESID 64 (W): C 178.053 178.053 177.475 0.578
RESID 64 (W): CA 60.765 60.765 61.476 -0.711
RESID 64 (W): CB 28.512 28.512 29.071 -0.559
RESID 64 (W): H 8.719 8.719 7.691 1.028
RESID 65 (A): N 119.840 119.840 119.942 -0.102
RESID 65 (A): HA 3.586 3.586 3.820 -0.234
RESID 65 (A): C 180.275 180.275 179.361 0.914
RESID 65 (A): CA 54.704 54.704 54.780 -0.076
RESID 65 (A): CB 18.102 18.102 17.919 0.183
RESID 65 (A): H 8.518 8.518 7.947 0.571
RESID 66 (S): N 111.793 111.793 114.181 -2.388
RESID 66 (S): HA 4.156 4.156 4.173 -0.017
RESID 66 (S): C 175.194 175.194 175.727 -0.533
RESID 66 (S): CA 60.077 60.077 60.182 -0.105
RESID 66 (S): CB 63.332 63.332 62.866 0.466
RESID 66 (S): H 7.435 7.435 7.523 -0.088
RESID 67 (A): N 123.331 123.331 122.772 0.559
RESID 67 (A): HA 4.158 4.158 4.216 -0.058
RESID 67 (A): C 177.940 177.940 178.523 -0.583
RESID 67 (A): CA 53.136 53.136 54.082 -0.946
RESID 67 (A): CB 19.077 19.077 19.061 0.016
RESID 67 (A): H 7.367 7.367 7.438 -0.071
RESID 68 (N): N 116.184 116.184 116.143 0.041
RESID 68 (N): HA 4.393 4.393 4.248 0.145
RESID 68 (N): C 175.253 175.253 176.600 -1.347
RESID 68 (N): CA 53.533 53.533 55.549 -2.016
RESID 68 (N): CB 38.521 38.521 38.284 0.237
RESID 68 (N): H 7.561 7.561 7.571 -0.010
RESID 69 (A): N 123.512 123.512 119.728 3.784
RESID 69 (A): HA 4.110 4.110 4.224 -0.114
RESID 69 (A): C 177.945 177.945 177.391 0.554
RESID 69 (A): CA 53.558 53.558 53.280 0.278
RESID 69 (A): CB 18.899 18.899 18.639 0.260
RESID 69 (A): H 7.717 7.717 7.383 0.334
RESID 70 (D): N 118.059 118.059 117.159 0.900
RESID 70 (D): HA 4.594 4.594 4.649 -0.055
RESID 70 (D): C 176.717 176.717 176.536 0.181
RESID 70 (D): CA 54.541 54.541 53.863 0.678
RESID 70 (D): CB 41.151 41.151 41.483 -0.331
RESID 70 (D): H 8.083 8.083 7.540 0.543
RESID 71 (G): N 108.461 108.461 108.082 0.379
RESID 71 (G): C 174.205 174.205 175.639 -1.434
RESID 71 (G): CA 45.419 45.419 45.625 -0.206
RESID 71 (G): H 7.943 7.943 7.328 0.615
RESID 72 (E): N 120.519 120.519 121.624 -1.105
RESID 72 (E): HA 4.296 4.296 4.188 0.108
RESID 72 (E): C 176.563 176.563 175.416 1.147
RESID 72 (E): CA 56.432 56.432 57.370 -0.938
RESID 72 (E): CB 30.443 30.443 29.823 0.620
RESID 72 (E): H 8.131 8.131 8.127 0.004
RESID 73 (A): N 125.291 125.291 118.106 7.185
RESID 73 (A): HA 4.297 4.297 4.746 -0.449
RESID 73 (A): C 177.768 177.768 176.931 0.837
RESID 73 (A): CA 52.609 52.609 51.695 0.914
RESID 73 (A): CB 19.015 19.015 18.660 0.354
RESID 73 (A): H 8.251 8.251 7.343 0.908
RESID 74 (Q): N 119.622 119.622 118.346 1.276
RESID 74 (Q): HA 4.409 4.409 4.251 0.158
RESID 74 (Q): C 176.325 176.325 176.482 -0.157
RESID 74 (Q): CA 55.800 55.800 56.848 -1.048
RESID 74 (Q): CB 29.411 29.411 29.095 0.316
RESID 74 (Q): H 8.353 8.353 7.986 0.367
RESID 75 (T): N 115.042 115.042 111.321 3.721
RESID 75 (T): HA 4.411 4.411 4.586 -0.175
RESID 75 (T): C 174.499 174.499 172.579 1.920
RESID 75 (T): CA 61.662 61.662 60.260 1.402
RESID 75 (T): CB 69.929 69.929 70.003 -0.074
RESID 75 (T): H 8.203 8.203 7.390 0.813
RESID 76 (S): N 117.951 117.951 115.697 2.254
RESID 76 (S): HA 4.471 4.471 4.880 -0.409
RESID 76 (S): C 174.494 174.494 172.392 2.102
RESID 76 (S): CA 58.361 58.361 57.543 0.818
RESID 76 (S): CB 63.915 63.915 64.141 -0.226
RESID 76 (S): H 8.351 8.351 8.534 -0.183
RESID 77 (Q): N 122.561 122.561 120.240 2.321
RESID 77 (Q): HA 4.405 4.405 4.689 -0.284
RESID 77 (Q): C 175.964 175.964 174.239 1.725
RESID 77 (Q): CA 55.818 55.818 54.740 1.078
RESID 77 (Q): CB 29.414 29.414 32.027 -2.613
RESID 77 (Q): H 8.451 8.451 8.613 -0.162
RESID 78 (S): N 116.941 116.941 116.184 0.757
RESID 78 (S): HA 4.471 4.471 4.500 -0.029
RESID 78 (S): C 174.388 174.388 174.142 0.246
RESID 78 (S): CA 58.309 58.309 58.689 -0.380
RESID 78 (S): CB 64.014 64.014 63.953 0.061
RESID 78 (S): H 8.362 8.362 8.712 -0.350
RESID 79 (D): N 122.491 122.491 118.816 3.675
RESID 79 (D): HA 4.632 4.632 4.763 -0.131
RESID 79 (D): C 176.035 176.035 174.497 1.538
RESID 79 (D): CA 54.279 54.279 53.896 0.383
RESID 79 (D): CB 41.061 41.061 41.193 -0.132
RESID 79 (D): H 8.372 8.372 8.690 -0.318
RESID 80 (A): N 123.649 123.649 121.810 1.839
RESID 80 (A): HA 4.299 4.299 4.701 -0.402
RESID 80 (A): C 177.238 177.238 175.782 1.456
RESID 80 (A): CA 52.541 52.541 51.440 1.101
RESID 80 (A): CB 19.484 19.484 20.853 -1.369
RESID 80 (A): H 8.141 8.141 7.378 0.763
RESID 81 (E): N 119.246 119.246 117.686 1.560
RESID 81 (E): HA 4.383 4.383 4.469 -0.086
RESID 81 (E): C 176.912 176.912 176.096 0.816
RESID 81 (E): CA 56.000 56.000 56.446 -0.446
RESID 81 (E): CB 31.218 31.218 30.815 0.403
RESID 81 (E): H 8.313 8.313 8.494 -0.181
RESID 82 (G): N 109.355 109.355 108.279 1.076
RESID 82 (G): C 175.179 175.179 174.601 0.578
RESID 82 (G): CA 45.641 45.641 45.404 0.237
RESID 82 (G): H 8.424 8.424 8.188 0.236
RESID 83 (T): N 114.452 114.452 109.745 4.707
RESID 83 (T): HA 4.066 4.066 4.530 -0.464
RESID 83 (T): C 176.124 176.124 174.717 1.407
RESID 83 (T): CA 63.998 63.998 62.574 1.424
RESID 83 (T): CB 69.002 69.002 70.730 -1.728
RESID 83 (T): H 8.272 8.272 8.000 0.272
RESID 84 (E): N 122.854 122.854 119.350 3.504
RESID 84 (E): HA 3.920 3.920 4.416 -0.496
RESID 84 (E): C 177.003 177.003 176.160 0.843
RESID 84 (E): CA 58.507 58.507 56.355 2.152
RESID 84 (E): CB 28.843 28.843 30.206 -1.363
RESID 84 (E): H 8.680 8.680 8.178 0.502
RESID 85 (A): N 121.628 121.628 123.579 -1.951
RESID 85 (A): HA 3.972 3.972 4.222 -0.250
RESID 85 (A): C 179.960 179.960 179.654 0.306
RESID 85 (A): CA 54.795 54.795 54.442 0.353
RESID 85 (A): CB 18.426 18.426 18.536 -0.110
RESID 85 (A): H 7.790 7.790 8.211 -0.421
RESID 86 (V): N 118.470 118.470 118.954 -0.484
RESID 86 (V): HA 3.707 3.707 3.829 -0.122
RESID 86 (V): C 177.659 177.659 176.863 0.796
RESID 86 (V): CA 65.410 65.410 65.016 0.394
RESID 86 (V): CB 31.753 31.753 31.630 0.123
RESID 86 (V): H 7.721 7.721 8.065 -0.344
RESID 87 (A): N 122.747 122.747 118.657 4.090
RESID 87 (A): HA 3.999 3.999 4.482 -0.483
RESID 87 (A): C 179.414 179.414 177.269 2.145
RESID 87 (A): CA 55.075 55.075 53.980 1.095
RESID 87 (A): CB 18.109 18.109 18.223 -0.114
RESID 87 (A): H 7.864 7.864 7.542 0.322
RESID 88 (R): N 116.481 116.481 116.332 0.149
RESID 88 (R): HA 4.022 4.022 4.541 -0.519
RESID 88 (R): C 178.564 178.564 177.773 0.791
RESID 88 (R): CA 58.902 58.902 56.669 2.233
RESID 88 (R): CB 30.143 30.143 30.082 0.061
RESID 88 (R): H 8.294 8.294 7.526 0.768
RESID 89 (A): N 121.255 121.255 122.843 -1.588
RESID 89 (A): HA 4.159 4.159 4.287 -0.128
RESID 89 (A): C 179.693 179.693 177.909 1.784
RESID 89 (A): CA 54.490 54.490 54.398 0.092
RESID 89 (A): CB 18.279 18.279 18.893 -0.614
RESID 89 (A): H 7.863 7.863 8.499 -0.636
RESID 90 (R): N 116.570 116.570 113.870 2.700
RESID 90 (R): HA 4.152 4.152 4.453 -0.301
RESID 90 (R): C 178.476 178.476 175.150 3.326
RESID 90 (R): CA 58.249 58.249 56.388 1.861
RESID 90 (R): CB 29.557 29.557 31.165 -1.608
RESID 90 (R): H 7.869 7.869 7.599 0.270
RESID 91 (L): N 118.295 118.295 118.756 -0.461
RESID 91 (L): HA 4.213 4.213 4.678 -0.465
RESID 91 (L): C 179.399 179.399 176.758 2.641
RESID 91 (L): CA 57.384 57.384 53.852 3.532
RESID 91 (L): CB 42.139 42.139 42.529 -0.390
RESID 91 (L): H 8.051 8.051 7.817 0.234
RESID 92 (A): N 120.491 120.491 123.189 -2.698
RESID 92 (A): HA 4.088 4.088 4.186 -0.098
RESID 92 (A): C 178.190 178.190 178.076 0.114
RESID 92 (A): CA 54.269 54.269 54.253 0.016
RESID 92 (A): CB 18.855 18.855 18.079 0.776
RESID 92 (A): H 7.931 7.931 8.384 -0.453
RESID 93 (R): N 114.593 114.593 115.183 -0.590
RESID 93 (R): HA 4.304 4.304 4.485 -0.181
RESID 93 (R): CA 56.024 56.024 55.030 0.994
RESID 93 (R): CB 30.506 30.506 30.697 -0.191
RESID 93 (R): H 7.448 7.448 7.929 -0.481
RESID 94 (M): N 118.509 118.509 121.509 -3.000
RESID 94 (M): HA 4.553 4.553 4.372 0.181
RESID 94 (M): C 176.559 176.559 176.163 0.396
RESID 94 (M): CA 55.393 55.393 55.024 0.369
RESID 94 (M): CB 34.235 34.235 33.203 1.032
RESID 94 (M): H 7.392 7.392 7.821 -0.429
RESID 95 (T): N 114.581 114.581 122.353 -7.772
RESID 95 (T): HA 4.539 4.539 4.469 0.070
RESID 95 (T): C 173.772 173.772 173.902 -0.130
RESID 95 (T): CA 60.392 60.392 62.637 -2.245
RESID 95 (T): CB 68.067 68.067 68.383 -0.316
RESID 95 (T): H 8.707 8.707 8.316 0.391
RESID 96 (P): HA 4.588 4.588 4.351 0.237
RESID 96 (P): CA 66.116 66.116 65.007 1.109
RESID 96 (P): CB 32.251 32.251 31.945 0.306
RESID 97 (L): N 117.653 117.653 116.628 1.025
RESID 97 (L): HA 4.179 4.179 4.628 -0.449
RESID 97 (L): C 178.696 178.696 178.017 0.679
RESID 97 (L): CA 58.228 58.228 56.459 1.769
RESID 97 (L): CB 42.118 42.118 42.395 -0.277
RESID 97 (L): H 8.446 8.446 7.676 0.770
RESID 98 (S): N 115.237 115.237 116.040 -0.803
RESID 98 (S): HA 4.063 4.063 4.147 -0.084
RESID 98 (S): C 177.476 177.476 176.513 0.963
RESID 98 (S): CA 62.594 62.594 61.096 1.498
RESID 98 (S): CB 62.761 62.761 62.604 0.157
RESID 98 (S): H 7.606 7.606 8.221 -0.615
RESID 100 (Q): N 116.092 116.092 117.995 -1.903
RESID 100 (Q): HA 3.894 3.894 3.934 -0.040
RESID 100 (Q): C 177.312 177.312 178.086 -0.774
RESID 100 (Q): CA 59.961 59.961 58.237 1.724
RESID 100 (Q): CB 30.287 30.287 28.329 1.958
RESID 100 (Q): H 8.114 8.114 8.100 0.014
RESID 101 (A): N 119.600 119.600 122.100 -2.500
RESID 101 (A): HA 3.717 3.717 3.962 -0.245
RESID 101 (A): C 179.839 179.839 179.089 0.750
RESID 101 (A): CA 56.245 56.245 54.773 1.472
RESID 101 (A): CB 19.015 19.015 18.528 0.487
RESID 101 (A): H 8.219 8.219 7.837 0.382
RESID 102 (L): N 118.335 118.335 119.803 -1.468
RESID 102 (L): HA 3.992 3.992 4.024 -0.032
RESID 102 (L): C 177.775 177.775 178.492 -0.717
RESID 102 (L): CA 58.090 58.090 57.486 0.604
RESID 102 (L): CB 41.880 41.880 41.979 -0.099
RESID 102 (L): H 8.467 8.467 7.684 0.783
RESID 103 (L): N 116.545 116.545 115.854 0.691
RESID 103 (L): HA 4.022 4.022 4.059 -0.037
RESID 103 (L): C 180.134 180.134 178.154 1.980
RESID 103 (L): CA 58.211 58.211 56.691 1.520
RESID 103 (L): CB 42.174 42.174 41.129 1.045
RESID 103 (L): H 8.661 8.661 7.343 1.318
RESID 104 (L): N 117.610 117.610 116.468 1.142
RESID 104 (L): HA 3.895 3.895 4.211 -0.316
RESID 104 (L): C 177.169 177.169 176.547 0.622
RESID 104 (L): CA 57.934 57.934 55.097 2.837
RESID 104 (L): CB 42.610 42.610 42.577 0.033
RESID 104 (L): H 9.043 9.043 7.023 2.020
RESID 105 (T): N 105.604 105.604 106.238 -0.634
RESID 105 (T): HA 4.932 4.932 4.589 0.343
RESID 105 (T): C 176.239 176.239 174.759 1.480
RESID 105 (T): CA 61.398 61.398 61.875 -0.477
RESID 105 (T): CB 69.252 69.252 70.261 -1.009
RESID 105 (T): H 7.253 7.253 7.411 -0.158
RESID 106 (A): N 124.411 124.411 124.233 0.178
RESID 106 (A): HA 4.268 4.268 4.555 -0.287
RESID 106 (A): C 177.922 177.922 176.791 1.131
RESID 106 (A): CA 54.531 54.531 53.060 1.471
RESID 106 (A): CB 18.565 18.565 20.220 -1.655
RESID 106 (A): H 8.555 8.555 7.962 0.593
RESID 107 (M): N 114.098 114.098 114.463 -0.365
RESID 107 (M): HA 4.277 4.277 4.624 -0.347
RESID 107 (M): C 177.201 177.201 175.008 2.193
RESID 107 (M): CA 58.804 58.804 56.034 2.770
RESID 107 (M): CB 34.074 34.074 32.658 1.416
RESID 107 (M): H 7.167 7.167 7.537 -0.370
RESID 108 (E): N 112.646 112.646 120.485 -7.839
RESID 108 (E): HA 3.882 3.882 4.281 -0.399
RESID 108 (E): C 177.508 177.508 176.395 1.113
RESID 108 (E): CA 56.268 56.268 56.444 -0.176
RESID 108 (E): CB 30.219 30.219 30.120 0.099
RESID 108 (E): H 8.292 8.292 7.821 0.471
RESID 109 (G): N 104.766 104.766 108.977 -4.211
RESID 109 (G): CA 46.196 46.196 45.773 0.423
RESID 109 (G): H 6.709 6.709 8.323 -1.614
RESID 110 (F): N 119.474 119.474 120.297 -0.823
RESID 110 (F): HA 4.531 4.531 4.392 0.139
RESID 110 (F): C 176.324 176.324 176.462 -0.138
RESID 110 (F): CA 59.275 59.275 57.310 1.965
RESID 110 (F): CB 38.296 38.296 38.881 -0.585
RESID 110 (F): H 8.304 8.304 7.754 0.550
RESID 111 (S): N 118.645 118.645 119.401 -0.756
RESID 111 (S): HA 4.524 4.524 4.659 -0.135
RESID 111 (S): CA 55.986 55.986 57.135 -1.149
RESID 111 (S): CB 62.544 62.544 63.428 -0.884
RESID 111 (S): H 9.382 9.382 8.713 0.669
RESID 112 (P): HA 3.998 3.998 4.236 -0.238
RESID 112 (P): CA 66.492 66.492 65.623 0.869
RESID 112 (P): CB 31.558 31.558 31.854 -0.295
RESID 113 (E): N 115.662 115.662 115.734 -0.072
RESID 113 (E): HA 4.083 4.083 4.168 -0.085
RESID 113 (E): C 179.203 179.203 178.400 0.803
RESID 113 (E): CA 59.923 59.923 59.047 0.876
RESID 113 (E): CB 28.823 28.823 29.589 -0.766
RESID 113 (E): H 8.779 8.779 8.631 0.148
RESID 114 (D): N 123.512 123.512 120.353 3.159
RESID 114 (D): HA 4.423 4.423 4.622 -0.199
RESID 114 (D): CA 56.877 56.877 56.709 0.168
RESID 114 (D): CB 40.109 40.109 40.778 -0.669
RESID 114 (D): H 7.846 7.846 7.783 0.063
RESID 115 (A): N 121.791 121.791 121.657 0.134
RESID 115 (A): HA 3.646 3.646 4.400 -0.754
RESID 115 (A): C 178.162 178.162 178.301 -0.139
RESID 115 (A): CA 55.078 55.078 54.662 0.416
RESID 115 (A): CB 17.851 17.851 18.500 -0.649
RESID 115 (A): H 8.922 8.922 8.444 0.478
RESID 116 (A): N 120.275 120.275 119.930 0.345
RESID 116 (A): HA 3.610 3.610 4.163 -0.553
RESID 116 (A): C 179.685 179.685 178.696 0.989
RESID 116 (A): CA 55.636 55.636 54.251 1.385
RESID 116 (A): CB 18.007 18.007 19.252 -1.245
RESID 116 (A): H 8.399 8.399 7.503 0.896
RESID 117 (Y): N 118.295 118.295 120.448 -2.153
RESID 117 (Y): HA 4.186 4.186 4.304 -0.118
RESID 117 (Y): C 177.179 177.179 176.948 0.231
RESID 117 (Y): CA 59.929 59.929 60.808 -0.879
RESID 117 (Y): CB 37.733 37.733 38.938 -1.205
RESID 117 (Y): H 7.168 7.168 7.752 -0.584
RESID 118 (L): N 117.458 117.458 117.651 -0.193
RESID 118 (L): HA 3.589 3.589 4.170 -0.581
RESID 118 (L): C 178.388 178.388 176.517 1.871
RESID 118 (L): CA 57.680 57.680 55.722 1.958
RESID 118 (L): CB 42.281 42.281 42.134 0.147
RESID 118 (L): H 7.595 7.595 7.599 -0.004
RESID 119 (I): N 111.908 111.908 111.358 0.550
RESID 119 (I): HA 4.159 4.159 4.406 -0.247
RESID 119 (I): C 174.157 174.157 175.185 -1.028
RESID 119 (I): CA 61.204 61.204 60.294 0.910
RESID 119 (I): CB 38.122 38.122 39.412 -1.290
RESID 119 (I): H 7.964 7.964 7.286 0.678
RESID 120 (E): N 118.108 118.108 119.990 -1.882
RESID 120 (E): HA 3.791 3.791 4.024 -0.233
RESID 120 (E): C 175.575 175.575 175.214 0.361
RESID 120 (E): CA 57.315 57.315 57.775 -0.460
RESID 120 (E): CB 26.716 26.716 27.723 -1.007
RESID 120 (E): H 7.710 7.710 8.048 -0.338
RESID 121 (V): N 110.769 110.769 114.496 -3.727
RESID 121 (V): HA 4.674 4.674 4.604 0.070
RESID 121 (V): C 174.543 174.543 174.475 0.068
RESID 121 (V): CA 58.523 58.523 59.955 -1.432
RESID 121 (V): CB 34.907 34.907 33.945 0.962
RESID 121 (V): H 7.638 7.638 8.120 -0.482
RESID 122 (D): N 118.514 118.514 118.523 -0.009
RESID 122 (D): HA 4.715 4.715 4.876 -0.161
RESID 122 (D): C 178.242 178.242 177.505 0.737
RESID 122 (D): CA 54.115 54.115 53.901 0.214
RESID 122 (D): CB 42.831 42.831 42.926 -0.095
RESID 122 (D): H 8.439 8.439 8.474 -0.035
RESID 123 (T): N 118.509 118.509 118.487 0.022
RESID 123 (T): HA 3.587 3.587 4.039 -0.452
RESID 123 (T): C 176.517 176.517 176.351 0.166
RESID 123 (T): CA 67.116 67.116 65.615 1.501
RESID 123 (T): CB 68.163 68.163 68.954 -0.791
RESID 123 (T): H 8.475 8.475 8.399 0.076
RESID 124 (S): N 115.600 115.600 115.367 0.233
RESID 124 (S): HA 4.191 4.191 4.565 -0.374
RESID 124 (S): C 176.250 176.250 176.085 0.165
RESID 124 (S): CA 61.223 61.223 61.483 -0.260
RESID 124 (S): CB 62.415 62.415 63.008 -0.593
RESID 124 (S): H 8.469 8.469 8.557 -0.088
RESID 125 (E): N 122.460 122.460 122.164 0.296
RESID 125 (E): HA 4.258 4.258 4.201 0.057
RESID 125 (E): C 178.344 178.344 178.716 -0.372
RESID 125 (E): CA 58.119 58.119 58.903 -0.784
RESID 125 (E): CB 29.569 29.569 29.291 0.278
RESID 125 (E): H 7.658 7.658 7.612 0.046
RESID 126 (V): N 119.223 119.223 119.261 -0.038
RESID 126 (V): HA 3.328 3.328 3.667 -0.339
RESID 126 (V): C 177.025 177.025 178.077 -1.052
RESID 126 (V): CA 67.909 67.909 66.113 1.796
RESID 126 (V): CB 31.310 31.310 30.777 0.533
RESID 126 (V): H 7.615 7.615 7.570 0.045
RESID 127 (E): N 116.926 116.926 119.433 -2.507
RESID 127 (E): HA 4.002 4.002 3.981 0.021
RESID 127 (E): C 179.487 179.487 178.939 0.548
RESID 127 (E): CA 59.853 59.853 60.108 -0.255
RESID 127 (E): CB 29.248 29.248 29.356 -0.108
RESID 127 (E): H 7.890 7.890 7.758 0.132
RESID 128 (T): N 116.864 116.864 116.971 -0.107
RESID 128 (T): HA 3.939 3.939 4.184 -0.245
RESID 128 (T): C 176.124 176.124 176.248 -0.124
RESID 128 (T): CA 66.483 66.483 66.894 -0.411
RESID 128 (T): CB 68.625 68.625 68.552 0.073
RESID 128 (T): H 7.698 7.698 7.571 0.127
RESID 129 (L): N 122.842 122.842 121.734 1.108
RESID 129 (L): HA 4.022 4.022 4.120 -0.098
RESID 129 (L): CA 57.996 57.996 58.301 -0.305
RESID 129 (L): CB 42.173 42.173 41.687 0.486
RESID 129 (L): H 8.439 8.439 8.228 0.211
RESID 130 (V): N 119.665 119.665 114.500 5.165
RESID 130 (V): HA 3.473 3.473 3.958 -0.485
RESID 130 (V): C 177.491 177.491 177.572 -0.081
RESID 130 (V): CA 67.591 67.591 65.470 2.121
RESID 130 (V): CB 31.490 31.490 31.020 0.469
RESID 130 (V): H 8.448 8.448 7.967 0.481
RESID 131 (T): N 116.355 116.355 117.931 -1.576
RESID 131 (T): HA 3.839 3.839 4.036 -0.197
RESID 131 (T): CA 67.282 67.282 67.582 -0.300
RESID 131 (T): CB 68.490 68.490 68.504 -0.014
RESID 131 (T): H 8.180 8.180 7.585 0.595
RESID 132 (E): N 121.882 121.882 119.903 1.979
RESID 132 (E): HA 4.086 4.086 4.142 -0.056
RESID 132 (E): C 177.003 177.003 178.286 -1.283
RESID 132 (E): CA 59.452 59.452 58.239 1.213
RESID 132 (E): CB 29.247 29.247 29.034 0.213
RESID 132 (E): H 8.317 8.317 8.071 0.246
RESID 133 (A): N 123.361 123.361 122.777 0.584
RESID 133 (A): HA 4.179 4.179 4.217 -0.038
RESID 133 (A): C 180.131 180.131 179.618 0.513
RESID 133 (A): CA 55.354 55.354 54.938 0.416
RESID 133 (A): CB 19.886 19.886 18.800 1.086
RESID 133 (A): H 8.125 8.125 7.497 0.628
RESID 134 (L): N 116.750 116.750 116.348 0.402
RESID 134 (L): HA 3.998 3.998 4.235 -0.237
RESID 134 (L): C 179.663 179.663 178.600 1.063
RESID 134 (L): CA 57.583 57.583 57.643 -0.060
RESID 134 (L): CB 41.334 41.334 40.898 0.436
RESID 134 (L): H 8.497 8.497 8.008 0.489
RESID 135 (A): N 122.299 122.299 123.072 -0.773
RESID 135 (A): HA 4.207 4.207 4.109 0.098
RESID 135 (A): C 180.454 180.454 179.508 0.946
RESID 135 (A): CA 54.831 54.831 54.944 -0.113
RESID 135 (A): CB 17.922 17.922 18.358 -0.436
RESID 135 (A): H 8.027 8.027 7.589 0.438
RESID 136 (E): N 119.193 119.193 117.981 1.212
RESID 136 (E): HA 4.184 4.184 4.139 0.045
RESID 136 (E): C 179.003 179.003 178.827 0.176
RESID 136 (E): CA 58.546 58.546 58.696 -0.150
RESID 136 (E): CB 29.330 29.330 29.369 -0.039
RESID 136 (E): H 7.943 7.943 7.757 0.186
RESID 137 (I): N 119.392 119.392 119.935 -0.543
RESID 137 (I): HA 3.712 3.712 3.847 -0.135
RESID 137 (I): C 177.681 177.681 178.247 -0.566
RESID 137 (I): CA 64.879 64.879 63.368 1.511
RESID 137 (I): CB 37.929 37.929 37.645 0.284
RESID 137 (I): H 7.908 7.908 7.464 0.444
RESID 139 (K): N 119.181 119.181 116.583 2.598
RESID 139 (K): HA 4.028 4.028 4.245 -0.217
RESID 139 (K): C 178.523 178.523 177.314 1.209
RESID 139 (K): CA 58.839 58.839 57.753 1.086
RESID 139 (K): CB 32.704 32.704 32.793 -0.089
RESID 139 (K): H 7.849 7.849 7.658 0.191
RESID 140 (Q): N 118.425 118.425 115.603 2.822
RESID 140 (Q): HA 4.223 4.223 4.441 -0.218
RESID 140 (Q): C 176.396 176.396 176.327 0.069
RESID 140 (Q): CA 57.173 57.173 55.999 1.174
RESID 140 (Q): CB 29.214 29.214 30.470 -1.256
RESID 140 (Q): H 8.051 8.051 7.815 0.236
RESID 141 (T): N 114.618 114.618 113.278 1.340
RESID 141 (T): HA 4.102 4.102 3.732 0.370
RESID 141 (T): C 175.531 175.531 174.000 1.531
RESID 141 (T): CA 64.179 64.179 64.469 -0.290
RESID 141 (T): CB 69.315 69.315 67.834 1.481
RESID 141 (T): H 8.129 8.129 8.009 0.120
RESID 142 (R): N 121.998 121.998 120.737 1.261
RESID 142 (R): HA 4.210 4.210 4.369 -0.159
RESID 142 (R): C 176.918 176.918 176.107 0.811
RESID 142 (R): CA 57.224 57.224 55.629 1.595
RESID 142 (R): CB 30.317 30.317 31.042 -0.725
RESID 142 (R): H 8.087 8.087 7.837 0.250
RESID 143 (A): N 122.684 122.684 122.075 0.609
RESID 143 (A): HA 4.207 4.207 4.517 -0.310
RESID 143 (A): C 178.376 178.376 178.374 0.002
RESID 143 (A): CA 53.303 53.303 51.978 1.325
RESID 143 (A): CB 18.612 18.612 19.860 -1.248
RESID 143 (A): H 7.923 7.923 8.279 -0.356
RESID 144 (L): N 119.264 119.264 118.881 0.383
RESID 144 (L): HA 4.234 4.234 4.279 -0.045
RESID 144 (L): C 177.683 177.683 176.809 0.874
RESID 144 (L): CA 55.597 55.597 55.392 0.205
RESID 144 (L): CB 42.169 42.169 39.912 2.257
RESID 144 (L): H 7.876 7.876 8.689 -0.813
RESID 145 (E): N 119.841 119.841 117.325 2.516
RESID 145 (E): HA 4.213 4.213 4.427 -0.214
RESID 145 (E): C 176.378 176.378 175.376 1.002
RESID 145 (E): CA 56.713 56.713 56.165 0.548
RESID 145 (E): CB 30.119 30.119 30.844 -0.725
RESID 145 (E): H 8.010 8.010 7.852 0.158
RESID 146 (L): N 121.776 121.776 119.755 2.021
RESID 146 (L): HA 4.297 4.297 4.680 -0.383
RESID 146 (L): C 176.918 176.918 175.433 1.485
RESID 146 (L): CA 55.151 55.151 54.400 0.751
RESID 146 (L): CB 42.301 42.301 45.127 -2.826
RESID 146 (L): H 7.962 7.962 7.636 0.326
RESID 147 (V): N 121.369 121.369 117.094 4.275
RESID 147 (V): HA 4.353 4.353 3.921 0.432
RESID 147 (V): C 174.160 174.160 174.359 -0.199
RESID 147 (V): CA 59.838 59.838 63.152 -3.314
RESID 147 (V): CB 32.598 32.598 30.752 1.846
RESID 147 (V): H 7.815 7.815 8.507 -0.692
RESID 148 (P): HA 4.376 4.376 4.400 -0.024
RESID 148 (P): CA 63.103 63.103 63.753 -0.650
RESID 148 (P): CB 32.014 32.014 32.172 -0.158
RESID 149 (R): N 121.846 121.846 118.740 3.106
RESID 149 (R): HA 4.378 4.378 4.389 -0.011
RESID 149 (R): C 176.995 176.995 174.486 2.509
RESID 149 (R): CA 56.347 56.347 55.404 0.943
RESID 149 (R): CB 30.784 30.784 32.273 -1.489
RESID 149 (R): H 8.445 8.445 7.415 1.030
RESID 150 (G): N 109.882 109.882 109.521 0.361
RESID 150 (G): C 174.014 174.014 173.654 0.360
RESID 150 (G): CA 45.088 45.088 44.977 0.111
RESID 150 (G): H 8.439 8.439 8.397 0.042
RESID 151 (S): N 115.455 115.455 116.299 -0.844
RESID 151 (S): HA 4.454 4.454 4.442 0.012
RESID 151 (S): C 174.617 174.617 173.796 0.821
RESID 151 (S): CA 58.269 58.269 58.659 -0.390
RESID 151 (S): CB 63.863 63.863 63.983 -0.120
RESID 151 (S): H 8.149 8.149 7.709 0.440
RESID 152 (H): N 121.149 121.149 117.218 3.931
RESID 152 (H): HA 4.065 4.065 4.777 -0.712
RESID 152 (H): C 175.965 175.965 174.191 1.774
RESID 152 (H): CA 62.285 62.285 56.226 6.059
RESID 152 (H): CB 32.655 32.655 30.841 1.814
RESID 152 (H): H 8.099 8.099 8.824 -0.725
RESID 153 (H): N 123.763 123.763 114.786 8.977
RESID 153 (H): HA 4.524 4.524 4.268 0.256
RESID 153 (H): C 176.028 176.028 175.843 0.185
RESID 153 (H): CA 56.388 56.388 56.971 -0.583
RESID 153 (H): CB 30.514 30.514 27.790 2.724
RESID 153 (H): H 8.348 8.348 8.005 0.343
N HA C CA CB H
RESID 4 (L): 7.259 0.441 ----- -3.262 ----- -0.377
RESID 5 (P): -0.725 0.009 2.017 -0.899 0.606 -0.145
RESID 6 (G): 3.822 -0.295 -1.100 0.243 -1.602 0.823
RESID 7 (N): 0.700 -0.032 -1.380 -1.333 -0.096 0.100
RESID 8 (K): 1.693 -0.168 0.787 -3.958 2.695 0.378
RESID 9 (D): ----- 0.192 1.295 -0.978 0.983 -----
RESID 10 (K): 7.210 0.894 -0.032 2.557 -1.006 0.716
RESID 11 (K): 0.126 0.142 0.323 -5.013 2.644 0.976
RESID 12 (A): ----- -0.052 -0.088 -0.422 0.553 -----
RESID 13 (S): 1.556 0.211 -1.228 -0.587 1.551 0.623
RESID 14 (L): 3.849 0.563 1.670 1.077 0.753 0.532
RESID 15 (K): 6.217 0.227 -2.312 -1.374 0.100 0.530
RESID 16 (K): 2.517 -0.394 -0.861 -3.167 0.805 0.627
RESID 17 (S): 11.061 -0.487 -3.373 -0.748 0.458 1.035
RESID 18 (P): -7.914 0.117 -0.103 -1.727 ----- 1.342
RESID 19 (A): 1.202 0.085 -0.647 -1.875 0.094 0.717
RESID 20 (K): 3.253 -0.353 -0.325 -0.268 0.006 0.204
RESID 21 (V): 5.723 -0.327 -0.488 -1.153 0.501 0.531
RESID 22 (Q): 6.886 -0.595 -0.686 0.485 -0.340 0.618
RESID 23 (S): 0.418 0.084 2.331 0.040 ----- 0.561
RESID 24 (K): 4.606 -0.347 0.525 2.957 -1.084 0.858
RESID 25 (D): -6.149 -0.025 -1.163 -1.319 0.175 -0.823
RESID 26 (R): -0.982 0.125 -2.158 -2.086 0.192 0.104
RESID 27 (D): 2.993 0.331 -0.980 -1.902 0.909 -0.332
RESID 28 (M): 3.418 0.162 1.128 -0.317 ----- 0.762
RESID 29 (G): -1.945 -0.182 -1.392 0.121 -1.630 0.606
RESID 30 (A): 0.737 -0.084 0.954 0.277 -0.467 0.705
RESID 31 (A): 0.377 0.041 0.835 1.100 -0.252 -0.009
RESID 32 (L): 1.526 -0.284 -0.563 -0.380 0.675 0.449
RESID 33 (R): -4.435 -0.337 1.799 2.460 0.325 0.756
RESID 34 (S): -0.875 -0.194 0.125 0.401 0.454 -0.434
RESID 35 (A): -0.161 -0.117 0.253 -2.135 -1.088 -0.099
RESID 36 (Y): -7.562 -0.654 -2.013 -2.341 0.363 -0.500
RESID 37 (Q): 0.874 0.061 0.545 0.555 -0.235 -0.683
RESID 38 (K): -0.282 -0.279 1.626 1.120 -0.726 0.722
RESID 39 (T): 3.431 -0.623 -0.515 4.634 -1.125 -0.218
RESID 40 (I): -8.381 -0.096 0.015 -2.849 -0.644 -0.629
RESID 41 (E): 0.516 -0.421 1.420 -0.336 -0.124 -1.081
RESID 42 (E): 0.896 -0.592 2.846 0.278 1.530 -0.826
RESID 43 (Q): ----- -0.233 -0.125 -1.303 -0.035 -----
RESID 44 (V): 8.268 -0.093 -3.283 -2.593 0.386 0.132
RESID 45 (P): -0.373 -0.072 0.939 -0.328 0.513 0.277
RESID 46 (D): 4.503 -0.846 4.536 8.197 -0.929 1.294
RESID 47 (E): ----- -0.402 4.237 3.436 -2.224 -----
RESID 48 (M): -0.376 -0.528 1.447 4.384 -1.090 -1.000
RESID 49 (L): -1.346 -0.465 2.641 2.102 -2.072 -0.607
RESID 50 (D): 5.343 -0.505 4.258 6.273 -2.668 0.996
RESID 51 (L): -2.959 -0.400 1.934 2.677 -0.081 -1.408
RESID 52 (L): ----- -0.423 4.823 2.023 -1.442 -----
RESID 53 (N): 4.256 -0.120 1.213 1.563 -0.949 0.203
RESID 54 (K): -2.170 -0.241 0.057 -0.901 0.269 0.249
RESID 55 (L): 1.352 0.128 -1.681 -3.163 ----- -0.249
RESID 56 (A): 0.549 0.188 -2.821 -2.650 0.601 -0.168
RESID 57 (L): 2.283 -0.152 -4.210 0.328 1.235 0.151
RESID 58 (E): 1.133 0.318 -2.664 -3.664 1.038 0.276
RESID 59 (L): 5.641 0.300 -1.954 -0.477 1.348 1.047
RESID 60 (V): 0.317 0.407 -3.878 -5.435 0.633 0.366
RESID 61 (P): -0.157 0.250 0.308 -2.396 1.006 0.195
RESID 62 (R): 6.682 0.041 3.522 -0.552 ----- 0.317
RESID 63 (I): 3.237 -0.163 1.624 1.482 0.051 0.187
RESID 64 (W): 0.033 -0.153 0.578 -0.711 -0.559 1.028
RESID 65 (A): -0.102 -0.234 0.914 -0.076 0.183 0.571
RESID 66 (S): -2.388 -0.017 -0.533 -0.105 0.466 -0.088
RESID 67 (A): 0.559 -0.058 -0.583 -0.946 0.016 -0.071
RESID 68 (N): 0.041 0.145 -1.347 -2.016 0.237 -0.010
RESID 69 (A): 3.784 -0.114 0.554 0.278 0.260 0.334
RESID 70 (D): 0.900 -0.055 0.181 0.678 -0.331 0.543
RESID 71 (G): 0.379 ----- -1.434 -0.206 ----- 0.615
RESID 72 (E): -1.105 0.108 1.147 -0.938 0.620 0.004
RESID 73 (A): 7.185 -0.449 0.837 0.914 0.354 0.908
RESID 74 (Q): 1.276 0.158 -0.157 -1.048 0.316 0.367
RESID 75 (T): 3.721 -0.175 1.920 1.402 -0.074 0.813
RESID 76 (S): 2.254 -0.409 2.102 0.818 -0.226 -0.183
RESID 77 (Q): 2.321 -0.284 1.725 1.078 -2.613 -0.162
RESID 78 (S): 0.757 -0.029 0.246 -0.380 0.061 -0.350
RESID 79 (D): 3.675 -0.131 1.538 0.383 -0.132 -0.318
RESID 80 (A): 1.839 -0.402 1.456 1.101 -1.369 0.763
RESID 81 (E): 1.560 -0.086 0.816 -0.446 0.403 -0.181
RESID 82 (G): 1.076 ----- 0.578 0.237 ----- 0.236
RESID 83 (T): 4.707 -0.464 1.407 1.424 -1.728 0.272
RESID 84 (E): 3.504 -0.496 0.843 2.152 -1.363 0.502
RESID 85 (A): -1.951 -0.250 0.306 0.353 -0.110 -0.421
RESID 86 (V): -0.484 -0.122 0.796 0.394 0.123 -0.344
RESID 87 (A): 4.090 -0.483 2.145 1.095 -0.114 0.322
RESID 88 (R): 0.149 -0.519 0.791 2.233 0.061 0.768
RESID 89 (A): -1.588 -0.128 1.784 0.092 -0.614 -0.636
RESID 90 (R): 2.700 -0.301 3.326 1.861 -1.608 0.270
RESID 91 (L): -0.461 -0.465 2.641 3.532 -0.390 0.234
RESID 92 (A): -2.698 -0.098 0.114 0.016 0.776 -0.453
RESID 93 (R): -0.590 -0.181 ----- 0.994 -0.191 -0.481
RESID 94 (M): -3.000 0.181 0.396 0.369 1.032 -0.429
RESID 95 (T): -7.772 0.070 -0.130 -2.245 -0.316 0.391
RESID 96 (P): ----- 0.237 ----- 1.109 0.306 -----
RESID 97 (L): 1.025 -0.449 0.679 1.769 -0.277 0.770
RESID 98 (S): -0.803 -0.084 0.963 1.498 0.157 -0.615
RESID 100 (Q): -1.903 -0.040 -0.774 1.724 1.958 0.014
RESID 101 (A): -2.500 -0.245 0.750 1.472 0.487 0.382
RESID 102 (L): -1.468 -0.032 -0.717 0.604 -0.099 0.783
RESID 103 (L): 0.691 -0.037 1.980 1.520 1.045 1.318
RESID 104 (L): 1.142 -0.316 0.622 2.837 0.033 2.020
RESID 105 (T): -0.634 0.343 1.480 -0.477 -1.009 -0.158
RESID 106 (A): 0.178 -0.287 1.131 1.471 -1.655 0.593
RESID 107 (M): -0.365 -0.347 2.193 2.770 1.416 -0.370
RESID 108 (E): -7.839 -0.399 1.113 -0.176 0.099 0.471
RESID 109 (G): -4.211 ----- ----- 0.423 ----- -1.614
RESID 110 (F): -0.823 0.139 -0.138 1.965 -0.585 0.550
RESID 111 (S): -0.756 -0.135 ----- -1.149 -0.884 0.669
RESID 112 (P): ----- -0.238 ----- 0.869 -0.295 -----
RESID 113 (E): -0.072 -0.085 0.803 0.876 -0.766 0.148
RESID 114 (D): 3.159 -0.199 ----- 0.168 -0.669 0.063
RESID 115 (A): 0.134 -0.754 -0.139 0.416 -0.649 0.478
RESID 116 (A): 0.345 -0.553 0.989 1.385 -1.245 0.896
RESID 117 (Y): -2.153 -0.118 0.231 -0.879 -1.205 -0.584
RESID 118 (L): -0.193 -0.581 1.871 1.958 0.147 -0.004
RESID 119 (I): 0.550 -0.247 -1.028 0.910 -1.290 0.678
RESID 120 (E): -1.882 -0.233 0.361 -0.460 -1.007 -0.338
RESID 121 (V): -3.727 0.070 0.068 -1.432 0.962 -0.482
RESID 122 (D): -0.009 -0.161 0.737 0.214 -0.095 -0.035
RESID 123 (T): 0.022 -0.452 0.166 1.501 -0.791 0.076
RESID 124 (S): 0.233 -0.374 0.165 -0.260 -0.593 -0.088
RESID 125 (E): 0.296 0.057 -0.372 -0.784 0.278 0.046
RESID 126 (V): -0.038 -0.339 -1.052 1.796 0.533 0.045
RESID 127 (E): -2.507 0.021 0.548 -0.255 -0.108 0.132
RESID 128 (T): -0.107 -0.245 -0.124 -0.411 0.073 0.127
RESID 129 (L): 1.108 -0.098 ----- -0.305 0.486 0.211
RESID 130 (V): 5.165 -0.485 -0.081 2.121 0.469 0.481
RESID 131 (T): -1.576 -0.197 ----- -0.300 -0.014 0.595
RESID 132 (E): 1.979 -0.056 -1.283 1.213 0.213 0.246
RESID 133 (A): 0.584 -0.038 0.513 0.416 1.086 0.628
RESID 134 (L): 0.402 -0.237 1.063 -0.060 0.436 0.489
RESID 135 (A): -0.773 0.098 0.946 -0.113 -0.436 0.438
RESID 136 (E): 1.212 0.045 0.176 -0.150 -0.039 0.186
RESID 137 (I): -0.543 -0.135 -0.566 1.511 0.284 0.444
RESID 139 (K): 2.598 -0.217 1.209 1.086 -0.089 0.191
RESID 140 (Q): 2.822 -0.218 0.069 1.174 -1.256 0.236
RESID 141 (T): 1.340 0.370 1.531 -0.290 1.481 0.120
RESID 142 (R): 1.261 -0.159 0.811 1.595 -0.725 0.250
RESID 143 (A): 0.609 -0.310 0.002 1.325 -1.248 -0.356
RESID 144 (L): 0.383 -0.045 0.874 0.205 2.257 -0.813
RESID 145 (E): 2.516 -0.214 1.002 0.548 -0.725 0.158
RESID 146 (L): 2.021 -0.383 1.485 0.751 -2.826 0.326
RESID 147 (V): 4.275 0.432 -0.199 -3.314 1.846 -0.692
RESID 148 (P): ----- -0.024 ----- -0.650 -0.158 -----
RESID 149 (R): 3.106 -0.011 2.509 0.943 -1.489 1.030
RESID 150 (G): 0.361 ----- 0.360 0.111 ----- 0.042
RESID 151 (S): -0.844 0.012 0.821 -0.390 -0.120 0.440
RESID 152 (H): 3.931 -0.712 1.774 6.059 1.814 -0.725
RESID 153 (H): 8.977 0.256 0.185 -0.583 2.724 0.343
DATA CS_STAT_INFO N RMS: 3.329 ppm Count: 190 Average Difference: -0.561 +/- 3.290 ppm
DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 218 Average Difference: 0.146 +/- 0.320 ppm
DATA CS_STAT_INFO C RMS: 1.475 ppm Count: 181 Average Difference: -0.427 +/- 1.416 ppm
DATA CS_STAT_INFO CA RMS: 1.875 ppm Count: 208 Average Difference: -0.447 +/- 1.825 ppm
DATA CS_STAT_INFO CB RMS: 0.969 ppm Count: 189 Average Difference: 0.006 +/- 0.971 ppm
DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 190 Average Difference: -0.193 +/- 0.552 ppm
############################################################################
For conformer 9:
Atom Original Corrected SPARTA Difference
RESID 3 (D): N 122.013 122.013 124.171 -2.158
RESID 3 (D): HA 4.586 4.586 4.327 0.259
RESID 3 (D): C 175.426 175.426 177.074 -1.648
RESID 3 (D): CA 53.846 53.846 56.457 -2.611
RESID 3 (D): CB 41.124 41.124 40.447 0.677
RESID 3 (D): H 8.360 8.360 8.336 0.024
RESID 4 (L): N 123.673 123.673 116.004 7.669
RESID 4 (L): HA 4.593 4.593 4.121 0.472
RESID 4 (L): CA 52.936 52.936 56.079 -3.143
RESID 4 (L): H 8.107 8.107 8.406 -0.299
RESID 5 (P): N 118.346 118.346 119.441 -1.095
RESID 5 (P): HA 4.367 4.367 4.298 0.069
RESID 5 (P): C 178.736 178.736 176.954 1.782
RESID 5 (P): CA 63.531 63.531 64.656 -1.125
RESID 5 (P): CB 31.807 31.807 31.669 0.138
RESID 5 (P): H 7.472 7.472 7.987 -0.515
RESID 6 (G): N 108.470 108.470 104.723 3.747
RESID 6 (G): HA 4.164 4.164 4.445 -0.281
RESID 6 (G): C 174.204 174.204 175.118 -0.914
RESID 6 (G): CA 45.368 45.368 45.399 -0.031
RESID 6 (G): CB 29.312 29.312 30.999 -1.687
RESID 6 (G): H 8.412 8.412 7.602 0.810
RESID 7 (N): N 118.687 118.687 118.047 0.640
RESID 7 (N): HA 4.655 4.655 4.784 -0.129
RESID 7 (N): C 175.692 175.692 176.980 -1.288
RESID 7 (N): CA 53.475 53.475 54.926 -1.451
RESID 7 (N): CB 38.900 38.900 39.212 -0.312
RESID 7 (N): H 8.173 8.173 8.045 0.128
RESID 8 (K): N 121.405 121.405 119.756 1.649
RESID 8 (K): HA 3.962 3.962 4.224 -0.262
RESID 8 (K): C 176.401 176.401 175.851 0.550
RESID 8 (K): CA 56.785 56.785 60.844 -4.059
RESID 8 (K): CB 32.645 32.645 30.029 2.616
RESID 8 (K): H 8.279 8.279 7.933 0.346
RESID 9 (D): HA 4.546 4.546 4.455 0.091
RESID 9 (D): C 176.380 176.380 175.363 1.017
RESID 9 (D): CA 54.393 54.393 55.618 -1.225
RESID 9 (D): CB 41.121 41.121 40.238 0.883
RESID 10 (K): N 121.832 121.832 114.807 7.025
RESID 10 (K): HA 4.234 4.234 4.845 -0.611
RESID 10 (K): C 176.819 176.819 176.631 0.188
RESID 10 (K): CA 56.434 56.434 55.265 1.169
RESID 10 (K): CB 32.708 32.708 34.488 -1.780
RESID 10 (K): H 8.134 8.134 7.810 0.324
RESID 11 (K): N 121.835 121.835 121.101 0.734
RESID 11 (K): HA 4.216 4.216 4.244 -0.028
RESID 11 (K): C 176.659 176.659 176.773 -0.114
RESID 11 (K): CA 56.667 56.667 61.757 -5.090
RESID 11 (K): CB 32.704 32.704 30.491 2.213
RESID 11 (K): H 8.248 8.248 7.465 0.783
RESID 12 (A): HA 4.289 4.289 4.315 -0.026
RESID 12 (A): C 177.932 177.932 178.317 -0.385
RESID 12 (A): CA 52.578 52.578 53.880 -1.302
RESID 12 (A): CB 19.255 19.255 18.538 0.717
RESID 13 (S): N 114.878 114.878 112.891 1.987
RESID 13 (S): HA 4.437 4.437 4.315 0.122
RESID 13 (S): C 174.743 174.743 176.207 -1.464
RESID 13 (S): CA 58.371 58.371 61.339 -2.968
RESID 13 (S): CB 63.783 63.783 62.880 0.902
RESID 13 (S): H 8.236 8.236 7.727 0.509
RESID 14 (L): N 121.148 121.148 117.727 3.421
RESID 14 (L): HA 3.782 3.782 3.664 0.118
RESID 14 (L): C 179.161 179.161 177.847 1.314
RESID 14 (L): CA 57.467 57.467 56.791 0.676
RESID 14 (L): CB 41.541 41.541 41.279 0.262
RESID 14 (L): H 8.040 8.040 7.665 0.375
RESID 15 (K): N 123.130 123.130 117.153 5.977
RESID 15 (K): HA 4.237 4.237 4.083 0.154
RESID 15 (K): C 176.334 176.334 179.029 -2.695
RESID 15 (K): CA 56.543 56.543 57.850 -1.308
RESID 15 (K): CB 32.769 32.769 32.146 0.623
RESID 15 (K): H 8.219 8.219 7.643 0.576
RESID 16 (K): N 122.779 122.779 121.239 1.540
RESID 16 (K): HA 3.719 3.719 4.002 -0.283
RESID 16 (K): C 176.341 176.341 177.379 -1.038
RESID 16 (K): CA 55.883 55.883 59.210 -3.327
RESID 16 (K): CB 33.040 33.040 32.613 0.427
RESID 16 (K): H 8.256 8.256 7.715 0.541
RESID 17 (S): N 119.025 119.025 106.475 12.550
RESID 17 (S): HA 4.325 4.325 4.713 -0.388
RESID 17 (S): C 172.585 172.585 174.092 -1.507
RESID 17 (S): CA 55.976 55.976 56.719 -0.743
RESID 17 (S): CB 63.318 63.318 63.382 -0.064
RESID 17 (S): H 8.331 8.331 7.370 0.961
RESID 18 (P): N 103.076 103.076 108.801 -5.725
RESID 18 (P): HA 4.400 4.400 4.078 0.322
RESID 18 (P): C 176.036 176.036 176.223 -0.187
RESID 18 (P): CA 63.136 63.136 64.073 -0.937
RESID 18 (P): H 8.817 8.817 7.318 1.499
RESID 19 (A): N 124.279 124.279 123.880 0.399
RESID 19 (A): HA 4.236 4.236 4.054 0.182
RESID 19 (A): C 177.651 177.651 178.898 -1.247
RESID 19 (A): CA 52.376 52.376 54.673 -2.297
RESID 19 (A): CB 19.176 19.176 18.961 0.215
RESID 19 (A): H 8.269 8.269 7.390 0.879
RESID 20 (K): N 120.932 120.932 116.184 4.748
RESID 20 (K): HA 4.298 4.298 4.235 0.063
RESID 20 (K): C 176.473 176.473 176.841 -0.368
RESID 20 (K): CA 56.169 56.169 57.843 -1.673
RESID 20 (K): CB 32.979 32.979 32.049 0.930
RESID 20 (K): H 8.248 8.248 8.368 -0.120
RESID 21 (V): N 121.877 121.877 115.087 6.790
RESID 21 (V): HA 4.070 4.070 4.534 -0.464
RESID 21 (V): C 175.993 175.993 176.179 -0.186
RESID 21 (V): CA 62.129 62.129 62.255 -0.126
RESID 21 (V): CB 32.790 32.790 33.155 -0.365
RESID 21 (V): H 8.125 8.125 7.254 0.871
RESID 22 (Q): N 124.587 124.587 113.967 10.620
RESID 22 (Q): HA 4.369 4.369 4.292 0.077
RESID 22 (Q): C 175.871 175.871 177.153 -1.282
RESID 22 (Q): CA 55.548 55.548 55.299 0.249
RESID 22 (Q): CB 29.585 29.585 31.333 -1.748
RESID 22 (Q): H 8.517 8.517 7.511 1.006
RESID 23 (S): N 117.746 117.746 118.796 -1.050
RESID 23 (S): HA 4.396 4.396 4.060 0.336
RESID 23 (S): C 174.940 174.940 173.074 1.866
RESID 23 (S): CA 58.344 58.344 59.242 -0.898
RESID 23 (S): H 8.397 8.397 8.265 0.132
RESID 24 (K): N 123.103 123.103 118.286 4.817
RESID 24 (K): HA 4.273 4.273 4.515 -0.242
RESID 24 (K): C 176.597 176.597 176.057 0.540
RESID 24 (K): CA 57.039 57.039 54.628 2.411
RESID 24 (K): CB 32.618 32.618 33.457 -0.839
RESID 24 (K): H 8.483 8.483 7.293 1.190
RESID 25 (D): N 119.685 119.685 127.472 -7.787
RESID 25 (D): HA 4.436 4.436 4.259 0.177
RESID 25 (D): C 176.404 176.404 177.757 -1.353
RESID 25 (D): CA 55.057 55.057 56.943 -1.886
RESID 25 (D): CB 40.908 40.908 40.884 0.024
RESID 25 (D): H 8.314 8.314 9.137 -0.823
RESID 26 (R): N 120.347 120.347 120.563 -0.216
RESID 26 (R): HA 4.200 4.200 4.041 0.159
RESID 26 (R): C 176.240 176.240 178.242 -2.002
RESID 26 (R): CA 56.717 56.717 59.139 -2.422
RESID 26 (R): CB 30.282 30.282 30.250 0.032
RESID 26 (R): H 8.049 8.049 7.649 0.400
RESID 27 (D): N 120.620 120.620 118.442 2.178
RESID 27 (D): HA 4.591 4.591 4.300 0.291
RESID 27 (D): C 177.118 177.118 178.068 -0.950
RESID 27 (D): CA 54.541 54.541 56.025 -1.484
RESID 27 (D): CB 41.077 41.077 40.267 0.810
RESID 27 (D): H 8.126 8.126 7.713 0.413
RESID 28 (M): N 122.891 122.891 119.174 3.717
RESID 28 (M): HA 4.392 4.392 4.121 0.271
RESID 28 (M): C 178.263 178.263 176.972 1.291
RESID 28 (M): CA 56.829 56.829 56.649 0.180
RESID 28 (M): H 8.607 8.607 7.873 0.734
RESID 29 (G): N 107.365 107.365 109.759 -2.394
RESID 29 (G): HA 4.361 4.361 4.513 -0.152
RESID 29 (G): C 175.260 175.260 176.586 -1.326
RESID 29 (G): CA 48.237 48.237 48.195 0.042
RESID 29 (G): CB 39.538 39.538 41.234 -1.696
RESID 29 (G): H 8.641 8.641 8.094 0.547
RESID 30 (A): N 123.752 123.752 122.036 1.716
RESID 30 (A): HA 3.971 3.971 4.227 -0.256
RESID 30 (A): C 180.548 180.548 179.872 0.676
RESID 30 (A): CA 54.957 54.957 54.012 0.945
RESID 30 (A): CB 18.068 18.068 18.226 -0.158
RESID 30 (A): H 7.972 7.972 7.356 0.616
RESID 31 (A): N 121.802 121.802 122.667 -0.865
RESID 31 (A): HA 4.098 4.098 3.895 0.203
RESID 31 (A): C 181.104 181.104 179.712 1.392
RESID 31 (A): CA 55.114 55.114 53.584 1.530
RESID 31 (A): CB 18.059 18.059 17.837 0.222
RESID 31 (A): H 7.939 7.939 7.777 0.162
RESID 32 (L): N 119.688 119.688 121.095 -1.407
RESID 32 (L): HA 4.009 4.009 4.105 -0.096
RESID 32 (L): C 178.190 178.190 178.648 -0.458
RESID 32 (L): CA 57.940 57.940 59.807 -1.867
RESID 32 (L): CB 41.814 41.814 41.868 -0.054
RESID 32 (L): H 8.307 8.307 7.884 0.423
RESID 33 (R): N 116.246 116.246 119.436 -3.190
RESID 33 (R): HA 3.838 3.838 4.169 -0.331
RESID 33 (R): C 180.166 180.166 178.274 1.892
RESID 33 (R): CA 61.569 61.569 58.970 2.599
RESID 33 (R): CB 30.611 30.611 30.328 0.283
RESID 33 (R): H 8.423 8.423 7.659 0.764
RESID 34 (S): N 113.170 113.170 113.841 -0.671
RESID 34 (S): HA 4.252 4.252 4.380 -0.128
RESID 34 (S): C 176.666 176.666 176.418 0.248
RESID 34 (S): CA 61.557 61.557 61.158 0.398
RESID 34 (S): CB 62.846 62.846 62.290 0.556
RESID 34 (S): H 8.117 8.117 8.675 -0.558
RESID 35 (A): N 122.963 122.963 123.069 -0.106
RESID 35 (A): HA 3.933 3.933 3.950 -0.017
RESID 35 (A): C 178.921 178.921 178.700 0.221
RESID 35 (A): CA 54.458 54.458 56.517 -2.059
RESID 35 (A): CB 17.949 17.949 18.904 -0.956
RESID 35 (A): H 7.705 7.705 7.514 0.191
RESID 36 (Y): N 112.831 112.831 120.611 -7.780
RESID 36 (Y): HA 3.929 3.929 4.504 -0.575
RESID 36 (Y): C 175.716 175.716 177.860 -2.144
RESID 36 (Y): CA 57.752 57.752 60.623 -2.871
RESID 36 (Y): CB 38.555 38.555 38.021 0.534
RESID 36 (Y): H 7.203 7.203 7.694 -0.491
RESID 37 (Q): N 121.418 121.418 119.120 2.298
RESID 37 (Q): HA 4.158 4.158 4.067 0.091
RESID 37 (Q): C 177.510 177.510 177.134 0.376
RESID 37 (Q): CA 58.648 58.648 58.268 0.380
RESID 37 (Q): CB 28.301 28.301 28.494 -0.192
RESID 37 (Q): H 7.208 7.208 8.108 -0.900
RESID 38 (K): N 117.107 117.107 117.130 -0.023
RESID 38 (K): HA 3.985 3.985 4.275 -0.290
RESID 38 (K): C 179.007 179.007 177.171 1.836
RESID 38 (K): CA 59.160 59.160 57.768 1.392
RESID 38 (K): CB 31.695 31.695 32.615 -0.920
RESID 38 (K): H 8.443 8.443 7.791 0.652
RESID 39 (T): N 113.151 113.151 109.351 3.800
RESID 39 (T): HA 3.800 3.800 4.414 -0.614
RESID 39 (T): C 175.621 175.621 176.055 -0.434
RESID 39 (T): CA 67.238 67.238 62.583 4.655
RESID 39 (T): CB 69.537 69.537 70.765 -1.228
RESID 39 (T): H 7.610 7.610 7.764 -0.154
RESID 40 (I): N 114.958 114.958 122.929 -7.971
RESID 40 (I): HA 3.749 3.749 3.806 -0.057
RESID 40 (I): C 176.415 176.415 176.815 -0.400
RESID 40 (I): CA 61.895 61.895 64.503 -2.608
RESID 40 (I): CB 36.414 36.414 37.757 -1.343
RESID 40 (I): H 7.132 7.132 7.806 -0.674
RESID 41 (E): N 118.462 118.462 117.629 0.833
RESID 41 (E): HA 4.127 4.127 4.600 -0.473
RESID 41 (E): C 176.616 176.616 175.302 1.314
RESID 41 (E): CA 56.205 56.205 56.485 -0.280
RESID 41 (E): CB 30.398 30.398 30.049 0.349
RESID 41 (E): H 7.117 7.117 8.097 -0.980
RESID 42 (E): N 120.052 120.052 119.132 0.920
RESID 42 (E): HA 4.138 4.138 4.841 -0.703
RESID 42 (E): C 176.811 176.811 174.180 2.631
RESID 42 (E): CA 56.154 56.154 55.734 0.420
RESID 42 (E): CB 30.896 30.896 29.859 1.037
RESID 42 (E): H 7.057 7.057 8.002 -0.945
RESID 43 (Q): HA 4.114 4.114 4.368 -0.254
RESID 43 (Q): C 176.198 176.198 175.730 0.468
RESID 43 (Q): CA 55.861 55.861 57.265 -1.404
RESID 43 (Q): CB 28.830 28.830 29.085 -0.255
RESID 44 (V): N 126.691 126.691 116.863 9.828
RESID 44 (V): HA 3.938 3.938 4.029 -0.091
RESID 44 (V): C 173.781 173.781 177.477 -3.696
RESID 44 (V): CA 61.374 61.374 63.752 -2.378
RESID 44 (V): CB 32.050 32.050 31.588 0.462
RESID 44 (V): H 8.584 8.584 8.221 0.363
RESID 45 (P): N 116.921 116.921 117.834 -0.913
RESID 45 (P): HA 4.329 4.329 4.438 -0.109
RESID 45 (P): C 177.782 177.782 176.894 0.888
RESID 45 (P): CA 63.158 63.158 63.227 -0.069
RESID 45 (P): CB 33.342 33.342 32.197 1.145
RESID 45 (P): H 8.033 8.033 7.694 0.339
RESID 46 (D): N 125.229 125.229 120.342 4.887
RESID 46 (D): HA 4.220 4.220 5.125 -0.905
RESID 46 (D): C 177.904 177.904 173.314 4.590
RESID 46 (D): CA 58.082 58.082 49.603 8.479
RESID 46 (D): CB 40.505 40.505 41.865 -1.360
RESID 46 (D): H 8.856 8.856 7.532 1.324
RESID 47 (E): HA 4.140 4.140 4.598 -0.458
RESID 47 (E): C 179.690 179.690 175.889 3.801
RESID 47 (E): CA 59.409 59.409 56.139 3.270
RESID 47 (E): CB 28.722 28.722 31.438 -2.716
RESID 48 (M): N 115.509 115.509 116.343 -0.834
RESID 48 (M): HA 4.040 4.040 4.530 -0.490
RESID 48 (M): C 177.155 177.155 176.054 1.101
RESID 48 (M): CA 59.219 59.219 54.852 4.367
RESID 48 (M): CB 31.918 31.918 32.383 -0.465
RESID 48 (M): H 7.424 7.424 8.427 -1.003
RESID 49 (L): N 120.007 120.007 121.028 -1.021
RESID 49 (L): HA 3.883 3.883 4.216 -0.333
RESID 49 (L): C 179.486 179.486 175.712 3.774
RESID 49 (L): CA 57.948 57.948 55.891 2.057
RESID 49 (L): CB 40.524 40.524 41.958 -1.434
RESID 49 (L): H 7.509 7.509 7.923 -0.414
RESID 50 (D): N 118.443 118.443 114.533 3.910
RESID 50 (D): HA 4.331 4.331 4.860 -0.529
RESID 50 (D): C 178.881 178.881 174.761 4.120
RESID 50 (D): CA 57.361 57.361 51.013 6.348
RESID 50 (D): CB 40.975 40.975 43.570 -2.595
RESID 50 (D): H 8.412 8.412 7.394 1.018
RESID 51 (L): N 118.483 118.483 121.902 -3.419
RESID 51 (L): HA 3.986 3.986 4.330 -0.344
RESID 51 (L): C 178.678 178.678 176.470 2.208
RESID 51 (L): CA 58.075 58.075 55.013 3.062
RESID 51 (L): CB 42.422 42.422 42.160 0.262
RESID 51 (L): H 6.918 6.918 8.255 -1.337
RESID 52 (L): HA 3.876 3.876 4.146 -0.270
RESID 52 (L): C 180.304 180.304 175.221 5.083
RESID 52 (L): CA 58.043 58.043 55.763 2.280
RESID 52 (L): CB 40.890 40.890 42.435 -1.545
RESID 53 (N): N 117.281 117.281 112.692 4.589
RESID 53 (N): HA 4.434 4.434 4.332 0.102
RESID 53 (N): C 177.479 177.479 176.098 1.381
RESID 53 (N): CA 55.288 55.288 53.180 2.108
RESID 53 (N): CB 37.923 37.923 37.959 -0.036
RESID 53 (N): H 8.103 8.103 7.781 0.322
RESID 54 (K): N 118.878 118.878 120.872 -1.994
RESID 54 (K): HA 4.198 4.198 4.298 -0.100
RESID 54 (K): C 177.907 177.907 177.869 0.038
RESID 54 (K): CA 57.932 57.932 58.833 -0.901
RESID 54 (K): CB 32.590 32.590 32.135 0.455
RESID 54 (K): H 7.549 7.549 7.217 0.332
RESID 55 (L): N 120.666 120.666 119.560 1.106
RESID 55 (L): HA 4.496 4.496 4.329 0.167
RESID 55 (L): C 176.584 176.584 178.239 -1.655
RESID 55 (L): CA 53.840 53.840 57.065 -3.225
RESID 55 (L): H 7.461 7.461 7.721 -0.260
RESID 56 (A): N 124.628 124.628 124.067 0.561
RESID 56 (A): HA 4.374 4.374 4.200 0.174
RESID 56 (A): C 177.003 177.003 179.970 -2.967
RESID 56 (A): CA 52.737 52.737 55.344 -2.607
RESID 56 (A): CB 18.967 18.967 18.359 0.608
RESID 56 (A): H 7.630 7.630 7.778 -0.148
RESID 57 (L): N 119.043 119.043 117.956 1.087
RESID 57 (L): HA 4.348 4.348 4.652 -0.304
RESID 57 (L): C 175.812 175.812 179.895 -4.083
RESID 57 (L): CA 55.147 55.147 54.529 0.618
RESID 57 (L): CB 42.248 42.248 40.959 1.289
RESID 57 (L): H 7.573 7.573 7.840 -0.267
RESID 58 (E): N 120.784 120.784 120.584 0.200
RESID 58 (E): HA 4.431 4.431 4.079 0.352
RESID 58 (E): C 176.211 176.211 178.809 -2.598
RESID 58 (E): CA 55.288 55.288 59.063 -3.775
RESID 58 (E): CB 30.453 30.453 29.078 1.375
RESID 58 (E): H 8.292 8.292 8.311 -0.019
RESID 59 (L): N 124.198 124.198 118.473 5.725
RESID 59 (L): HA 4.440 4.440 4.131 0.309
RESID 59 (L): C 176.758 176.758 178.473 -1.715
RESID 59 (L): CA 55.124 55.124 55.352 -0.228
RESID 59 (L): CB 42.304 42.304 40.933 1.371
RESID 59 (L): H 8.569 8.569 7.538 1.031
RESID 60 (V): N 122.364 122.364 122.554 -0.190
RESID 60 (V): HA 4.429 4.429 3.957 0.472
RESID 60 (V): C 174.215 174.215 178.141 -3.926
RESID 60 (V): CA 59.799 59.799 65.459 -5.660
RESID 60 (V): CB 32.682 32.682 32.197 0.485
RESID 60 (V): H 8.087 8.087 7.648 0.439
RESID 61 (P): N 119.284 119.284 119.455 -0.171
RESID 61 (P): HA 4.414 4.414 4.323 0.091
RESID 61 (P): C 178.983 178.983 178.591 0.392
RESID 61 (P): CA 63.324 63.324 65.814 -2.490
RESID 61 (P): CB 32.053 32.053 31.082 0.971
RESID 61 (P): H 8.786 8.786 8.707 0.079
RESID 62 (R): N 126.605 126.605 120.030 6.575
RESID 62 (R): HA 4.151 4.151 4.051 0.100
RESID 62 (R): C 181.116 181.116 177.622 3.494
RESID 62 (R): CA 57.397 57.397 57.996 -0.599
RESID 62 (R): H 7.951 7.951 7.612 0.339
RESID 63 (I): N 124.898 124.898 121.672 3.226
RESID 63 (I): HA 3.746 3.746 3.802 -0.056
RESID 63 (I): C 178.549 178.549 176.784 1.765
RESID 63 (I): CA 62.724 62.724 61.834 0.890
RESID 63 (I): CB 36.600 36.600 36.542 0.057
RESID 63 (I): H 7.531 7.531 7.313 0.218
RESID 64 (W): N 122.035 122.035 121.061 0.974
RESID 64 (W): HA 3.448 3.448 3.706 -0.258
RESID 64 (W): C 178.053 178.053 177.656 0.397
RESID 64 (W): CA 60.765 60.765 59.158 1.607
RESID 64 (W): CB 28.512 28.512 29.905 -1.393
RESID 64 (W): H 8.719 8.719 7.526 1.193
RESID 65 (A): N 119.840 119.840 120.094 -0.254
RESID 65 (A): HA 3.586 3.586 3.937 -0.351
RESID 65 (A): C 180.275 180.275 179.173 1.102
RESID 65 (A): CA 54.704 54.704 54.664 0.040
RESID 65 (A): CB 18.102 18.102 18.061 0.042
RESID 65 (A): H 8.518 8.518 8.274 0.244
RESID 66 (S): N 111.793 111.793 114.481 -2.688
RESID 66 (S): HA 4.156 4.156 4.251 -0.095
RESID 66 (S): C 175.194 175.194 175.939 -0.745
RESID 66 (S): CA 60.077 60.077 60.080 -0.003
RESID 66 (S): CB 63.332 63.332 62.946 0.386
RESID 66 (S): H 7.435 7.435 7.693 -0.258
RESID 67 (A): N 123.331 123.331 122.930 0.401
RESID 67 (A): HA 4.158 4.158 4.147 0.011
RESID 67 (A): C 177.940 177.940 178.689 -0.749
RESID 67 (A): CA 53.136 53.136 54.646 -1.510
RESID 67 (A): CB 19.077 19.077 19.581 -0.503
RESID 67 (A): H 7.367 7.367 7.851 -0.484
RESID 68 (N): N 116.184 116.184 115.603 0.581
RESID 68 (N): HA 4.393 4.393 4.566 -0.173
RESID 68 (N): C 175.253 175.253 176.007 -0.754
RESID 68 (N): CA 53.533 53.533 55.407 -1.873
RESID 68 (N): CB 38.521 38.521 38.560 -0.040
RESID 68 (N): H 7.561 7.561 7.888 -0.327
RESID 69 (A): N 123.512 123.512 119.969 3.543
RESID 69 (A): HA 4.110 4.110 4.378 -0.268
RESID 69 (A): C 177.945 177.945 177.357 0.588
RESID 69 (A): CA 53.558 53.558 52.990 0.568
RESID 69 (A): CB 18.899 18.899 18.750 0.149
RESID 69 (A): H 7.717 7.717 7.432 0.285
RESID 70 (D): N 118.059 118.059 117.290 0.769
RESID 70 (D): HA 4.594 4.594 4.702 -0.108
RESID 70 (D): C 176.717 176.717 176.901 -0.184
RESID 70 (D): CA 54.541 54.541 53.775 0.766
RESID 70 (D): CB 41.151 41.151 42.083 -0.932
RESID 70 (D): H 8.083 8.083 7.682 0.401
RESID 71 (G): N 108.461 108.461 108.037 0.424
RESID 71 (G): C 174.205 174.205 174.295 -0.090
RESID 71 (G): CA 45.419 45.419 45.150 0.269
RESID 71 (G): H 7.943 7.943 7.613 0.330
RESID 72 (E): N 120.519 120.519 121.526 -1.007
RESID 72 (E): HA 4.296 4.296 4.342 -0.046
RESID 72 (E): C 176.563 176.563 174.821 1.742
RESID 72 (E): CA 56.432 56.432 57.109 -0.678
RESID 72 (E): CB 30.443 30.443 30.669 -0.226
RESID 72 (E): H 8.131 8.131 7.952 0.179
RESID 73 (A): N 125.291 125.291 125.842 -0.551
RESID 73 (A): HA 4.297 4.297 4.738 -0.441
RESID 73 (A): C 177.768 177.768 175.511 2.257
RESID 73 (A): CA 52.609 52.609 52.023 0.586
RESID 73 (A): CB 19.015 19.015 21.149 -2.134
RESID 73 (A): H 8.251 8.251 8.246 0.005
RESID 74 (Q): N 119.622 119.622 118.818 0.804
RESID 74 (Q): HA 4.409 4.409 4.555 -0.146
RESID 74 (Q): C 176.325 176.325 175.600 0.725
RESID 74 (Q): CA 55.800 55.800 55.053 0.747
RESID 74 (Q): CB 29.411 29.411 30.083 -0.672
RESID 74 (Q): H 8.353 8.353 7.964 0.389
RESID 75 (T): N 115.042 115.042 115.137 -0.095
RESID 75 (T): HA 4.411 4.411 4.223 0.188
RESID 75 (T): C 174.499 174.499 174.643 -0.144
RESID 75 (T): CA 61.662 61.662 63.075 -1.413
RESID 75 (T): CB 69.929 69.929 69.175 0.754
RESID 75 (T): H 8.203 8.203 8.348 -0.145
RESID 76 (S): N 117.951 117.951 114.403 3.548
RESID 76 (S): HA 4.471 4.471 4.128 0.343
RESID 76 (S): C 174.494 174.494 175.251 -0.757
RESID 76 (S): CA 58.361 58.361 58.802 -0.441
RESID 76 (S): CB 63.915 63.915 62.264 1.651
RESID 76 (S): H 8.351 8.351 8.481 -0.130
RESID 77 (Q): N 122.561 122.561 120.368 2.193
RESID 77 (Q): HA 4.405 4.405 3.988 0.417
RESID 77 (Q): C 175.964 175.964 175.282 0.682
RESID 77 (Q): CA 55.818 55.818 58.062 -2.244
RESID 77 (Q): CB 29.414 29.414 29.297 0.117
RESID 77 (Q): H 8.451 8.451 8.484 -0.033
RESID 78 (S): N 116.941 116.941 107.146 9.795
RESID 78 (S): HA 4.471 4.471 4.723 -0.252
RESID 78 (S): C 174.388 174.388 172.874 1.514
RESID 78 (S): CA 58.309 58.309 57.079 1.230
RESID 78 (S): CB 64.014 64.014 64.965 -0.951
RESID 78 (S): H 8.362 8.362 7.752 0.610
RESID 79 (D): N 122.491 122.491 119.457 3.034
RESID 79 (D): HA 4.632 4.632 4.781 -0.149
RESID 79 (D): C 176.035 176.035 174.675 1.360
RESID 79 (D): CA 54.279 54.279 54.245 0.034
RESID 79 (D): CB 41.061 41.061 41.891 -0.830
RESID 79 (D): H 8.372 8.372 8.492 -0.120
RESID 80 (A): N 123.649 123.649 121.538 2.111
RESID 80 (A): HA 4.299 4.299 4.602 -0.303
RESID 80 (A): C 177.238 177.238 175.148 2.090
RESID 80 (A): CA 52.541 52.541 51.571 0.970
RESID 80 (A): CB 19.484 19.484 21.187 -1.703
RESID 80 (A): H 8.141 8.141 7.450 0.691
RESID 81 (E): N 119.246 119.246 115.963 3.283
RESID 81 (E): HA 4.383 4.383 4.460 -0.077
RESID 81 (E): C 176.912 176.912 175.689 1.223
RESID 81 (E): CA 56.000 56.000 56.279 -0.279
RESID 81 (E): CB 31.218 31.218 30.872 0.346
RESID 81 (E): H 8.313 8.313 8.595 -0.282
RESID 82 (G): N 109.355 109.355 107.103 2.252
RESID 82 (G): C 175.179 175.179 174.166 1.013
RESID 82 (G): CA 45.641 45.641 45.270 0.371
RESID 82 (G): H 8.424 8.424 7.884 0.540
RESID 83 (T): N 114.452 114.452 112.025 2.427
RESID 83 (T): HA 4.066 4.066 4.488 -0.422
RESID 83 (T): C 176.124 176.124 174.325 1.799
RESID 83 (T): CA 63.998 63.998 62.076 1.922
RESID 83 (T): CB 69.002 69.002 69.686 -0.684
RESID 83 (T): H 8.272 8.272 8.076 0.196
RESID 84 (E): N 122.854 122.854 119.784 3.070
RESID 84 (E): HA 3.920 3.920 4.403 -0.483
RESID 84 (E): C 177.003 177.003 176.368 0.635
RESID 84 (E): CA 58.507 58.507 56.789 1.718
RESID 84 (E): CB 28.843 28.843 30.172 -1.329
RESID 84 (E): H 8.680 8.680 8.147 0.533
RESID 85 (A): N 121.628 121.628 123.328 -1.700
RESID 85 (A): HA 3.972 3.972 4.215 -0.243
RESID 85 (A): C 179.960 179.960 179.259 0.701
RESID 85 (A): CA 54.795 54.795 54.333 0.462
RESID 85 (A): CB 18.426 18.426 18.437 -0.011
RESID 85 (A): H 7.790 7.790 8.295 -0.505
RESID 86 (V): N 118.470 118.470 118.591 -0.121
RESID 86 (V): HA 3.707 3.707 3.784 -0.077
RESID 86 (V): C 177.659 177.659 176.568 1.091
RESID 86 (V): CA 65.410 65.410 64.461 0.949
RESID 86 (V): CB 31.753 31.753 31.963 -0.210
RESID 86 (V): H 7.721 7.721 8.072 -0.351
RESID 87 (A): N 122.747 122.747 119.599 3.148
RESID 87 (A): HA 3.999 3.999 4.296 -0.297
RESID 87 (A): C 179.414 179.414 178.238 1.176
RESID 87 (A): CA 55.075 55.075 54.097 0.978
RESID 87 (A): CB 18.109 18.109 18.440 -0.331
RESID 87 (A): H 7.864 7.864 7.171 0.693
RESID 88 (R): N 116.481 116.481 118.438 -1.957
RESID 88 (R): HA 4.022 4.022 4.303 -0.281
RESID 88 (R): C 178.564 178.564 178.170 0.394
RESID 88 (R): CA 58.902 58.902 57.975 0.927
RESID 88 (R): CB 30.143 30.143 30.921 -0.778
RESID 88 (R): H 8.294 8.294 7.265 1.029
RESID 89 (A): N 121.255 121.255 121.820 -0.565
RESID 89 (A): HA 4.159 4.159 4.241 -0.082
RESID 89 (A): C 179.693 179.693 178.410 1.283
RESID 89 (A): CA 54.490 54.490 54.137 0.353
RESID 89 (A): CB 18.279 18.279 18.307 -0.028
RESID 89 (A): H 7.863 7.863 8.353 -0.490
RESID 90 (R): N 116.570 116.570 114.354 2.216
RESID 90 (R): HA 4.152 4.152 4.518 -0.366
RESID 90 (R): C 178.476 178.476 175.057 3.419
RESID 90 (R): CA 58.249 58.249 56.061 2.188
RESID 90 (R): CB 29.557 29.557 31.499 -1.942
RESID 90 (R): H 7.869 7.869 7.902 -0.033
RESID 91 (L): N 118.295 118.295 118.555 -0.260
RESID 91 (L): HA 4.213 4.213 4.885 -0.672
RESID 91 (L): C 179.399 179.399 176.424 2.975
RESID 91 (L): CA 57.384 57.384 54.464 2.920
RESID 91 (L): CB 42.139 42.139 43.324 -1.185
RESID 91 (L): H 8.051 8.051 8.125 -0.074
RESID 92 (A): N 120.491 120.491 123.193 -2.702
RESID 92 (A): HA 4.088 4.088 4.174 -0.086
RESID 92 (A): C 178.190 178.190 177.864 0.326
RESID 92 (A): CA 54.269 54.269 54.236 0.033
RESID 92 (A): CB 18.855 18.855 18.113 0.742
RESID 92 (A): H 7.931 7.931 8.292 -0.361
RESID 93 (R): N 114.593 114.593 114.672 -0.079
RESID 93 (R): HA 4.304 4.304 4.623 -0.319
RESID 93 (R): CA 56.024 56.024 55.062 0.962
RESID 93 (R): CB 30.506 30.506 31.030 -0.524
RESID 93 (R): H 7.448 7.448 7.958 -0.510
RESID 94 (M): N 118.509 118.509 120.921 -2.412
RESID 94 (M): HA 4.553 4.553 4.557 -0.004
RESID 94 (M): C 176.559 176.559 175.294 1.265
RESID 94 (M): CA 55.393 55.393 56.225 -0.832
RESID 94 (M): CB 34.235 34.235 33.612 0.623
RESID 94 (M): H 7.392 7.392 7.693 -0.301
RESID 95 (T): N 114.581 114.581 118.892 -4.311
RESID 95 (T): HA 4.539 4.539 4.422 0.117
RESID 95 (T): C 173.772 173.772 174.439 -0.667
RESID 95 (T): CA 60.392 60.392 62.399 -2.007
RESID 95 (T): CB 68.067 68.067 68.719 -0.652
RESID 95 (T): H 8.707 8.707 8.403 0.304
RESID 96 (P): HA 4.588 4.588 4.421 0.167
RESID 96 (P): CA 66.116 66.116 64.401 1.715
RESID 96 (P): CB 32.251 32.251 32.039 0.212
RESID 97 (L): N 117.653 117.653 117.721 -0.068
RESID 97 (L): HA 4.179 4.179 4.609 -0.430
RESID 97 (L): C 178.696 178.696 177.448 1.248
RESID 97 (L): CA 58.228 58.228 56.340 1.889
RESID 97 (L): CB 42.118 42.118 42.295 -0.178
RESID 97 (L): H 8.446 8.446 7.667 0.779
RESID 98 (S): N 115.237 115.237 116.611 -1.374
RESID 98 (S): HA 4.063 4.063 4.198 -0.135
RESID 98 (S): C 177.476 177.476 176.517 0.959
RESID 98 (S): CA 62.594 62.594 61.679 0.915
RESID 98 (S): CB 62.761 62.761 62.449 0.312
RESID 98 (S): H 7.606 7.606 8.303 -0.697
RESID 100 (Q): N 116.092 116.092 118.249 -2.157
RESID 100 (Q): HA 3.894 3.894 4.139 -0.245
RESID 100 (Q): C 177.312 177.312 178.086 -0.774
RESID 100 (Q): CA 59.961 59.961 58.235 1.726
RESID 100 (Q): CB 30.287 30.287 28.253 2.034
RESID 100 (Q): H 8.114 8.114 7.717 0.397
RESID 101 (A): N 119.600 119.600 122.950 -3.350
RESID 101 (A): HA 3.717 3.717 4.102 -0.385
RESID 101 (A): C 179.839 179.839 179.416 0.423
RESID 101 (A): CA 56.245 56.245 54.734 1.511
RESID 101 (A): CB 19.015 19.015 18.294 0.721
RESID 101 (A): H 8.219 8.219 7.483 0.736
RESID 102 (L): N 118.335 118.335 120.670 -2.335
RESID 102 (L): HA 3.992 3.992 4.176 -0.184
RESID 102 (L): C 177.775 177.775 178.253 -0.478
RESID 102 (L): CA 58.090 58.090 57.769 0.321
RESID 102 (L): CB 41.880 41.880 42.198 -0.318
RESID 102 (L): H 8.467 8.467 7.773 0.694
RESID 103 (L): N 116.545 116.545 112.819 3.726
RESID 103 (L): HA 4.022 4.022 4.283 -0.261
RESID 103 (L): C 180.134 180.134 177.686 2.448
RESID 103 (L): CA 58.211 58.211 56.832 1.379
RESID 103 (L): CB 42.174 42.174 41.435 0.739
RESID 103 (L): H 8.661 8.661 7.415 1.246
RESID 104 (L): N 117.610 117.610 116.732 0.878
RESID 104 (L): HA 3.895 3.895 4.254 -0.359
RESID 104 (L): C 177.169 177.169 177.118 0.051
RESID 104 (L): CA 57.934 57.934 55.501 2.433
RESID 104 (L): CB 42.610 42.610 42.271 0.339
RESID 104 (L): H 9.043 9.043 7.361 1.682
RESID 105 (T): N 105.604 105.604 106.440 -0.836
RESID 105 (T): HA 4.932 4.932 4.644 0.288
RESID 105 (T): C 176.239 176.239 174.719 1.520
RESID 105 (T): CA 61.398 61.398 61.763 -0.365
RESID 105 (T): CB 69.252 69.252 70.600 -1.348
RESID 105 (T): H 7.253 7.253 7.421 -0.168
RESID 106 (A): N 124.411 124.411 123.181 1.230
RESID 106 (A): HA 4.268 4.268 4.594 -0.326
RESID 106 (A): C 177.922 177.922 176.963 0.959
RESID 106 (A): CA 54.531 54.531 53.359 1.172
RESID 106 (A): CB 18.565 18.565 19.724 -1.159
RESID 106 (A): H 8.555 8.555 8.100 0.455
RESID 107 (M): N 114.098 114.098 116.616 -2.518
RESID 107 (M): HA 4.277 4.277 4.516 -0.239
RESID 107 (M): C 177.201 177.201 175.911 1.290
RESID 107 (M): CA 58.804 58.804 56.388 2.416
RESID 107 (M): CB 34.074 34.074 33.849 0.225
RESID 107 (M): H 7.167 7.167 7.665 -0.498
RESID 108 (E): N 112.646 112.646 118.518 -5.872
RESID 108 (E): HA 3.882 3.882 4.416 -0.534
RESID 108 (E): C 177.508 177.508 176.781 0.727
RESID 108 (E): CA 56.268 56.268 56.265 0.003
RESID 108 (E): CB 30.219 30.219 30.120 0.099
RESID 108 (E): H 8.292 8.292 8.014 0.278
RESID 109 (G): N 104.766 104.766 108.917 -4.151
RESID 109 (G): CA 46.196 46.196 45.711 0.485
RESID 109 (G): H 6.709 6.709 8.502 -1.793
RESID 110 (F): N 119.474 119.474 120.279 -0.805
RESID 110 (F): HA 4.531 4.531 4.366 0.165
RESID 110 (F): C 176.324 176.324 176.528 -0.204
RESID 110 (F): CA 59.275 59.275 56.764 2.510
RESID 110 (F): CB 38.296 38.296 39.081 -0.785
RESID 110 (F): H 8.304 8.304 7.778 0.526
RESID 111 (S): N 118.645 118.645 117.835 0.810
RESID 111 (S): HA 4.524 4.524 4.733 -0.209
RESID 111 (S): CA 55.986 55.986 56.824 -0.838
RESID 111 (S): CB 62.544 62.544 63.499 -0.955
RESID 111 (S): H 9.382 9.382 8.449 0.933
RESID 112 (P): HA 3.998 3.998 4.408 -0.410
RESID 112 (P): CA 66.492 66.492 64.990 1.502
RESID 112 (P): CB 31.558 31.558 31.871 -0.313
RESID 113 (E): N 115.662 115.662 118.634 -2.972
RESID 113 (E): HA 4.083 4.083 4.201 -0.118
RESID 113 (E): C 179.203 179.203 178.465 0.738
RESID 113 (E): CA 59.923 59.923 59.214 0.709
RESID 113 (E): CB 28.823 28.823 29.602 -0.779
RESID 113 (E): H 8.779 8.779 8.475 0.304
RESID 114 (D): N 123.512 123.512 120.255 3.257
RESID 114 (D): HA 4.423 4.423 4.610 -0.187
RESID 114 (D): CA 56.877 56.877 56.851 0.026
RESID 114 (D): CB 40.109 40.109 40.473 -0.364
RESID 114 (D): H 7.846 7.846 7.925 -0.079
RESID 115 (A): N 121.791 121.791 121.414 0.377
RESID 115 (A): HA 3.646 3.646 4.384 -0.738
RESID 115 (A): C 178.162 178.162 178.618 -0.456
RESID 115 (A): CA 55.078 55.078 54.675 0.403
RESID 115 (A): CB 17.851 17.851 18.515 -0.664
RESID 115 (A): H 8.922 8.922 8.037 0.885
RESID 116 (A): N 120.275 120.275 120.345 -0.070
RESID 116 (A): HA 3.610 3.610 4.124 -0.514
RESID 116 (A): C 179.685 179.685 178.869 0.816
RESID 116 (A): CA 55.636 55.636 54.532 1.103
RESID 116 (A): CB 18.007 18.007 18.944 -0.937
RESID 116 (A): H 8.399 8.399 7.509 0.890
RESID 117 (Y): N 118.295 118.295 119.891 -1.596
RESID 117 (Y): HA 4.186 4.186 4.257 -0.071
RESID 117 (Y): C 177.179 177.179 176.639 0.540
RESID 117 (Y): CA 59.929 59.929 60.693 -0.764
RESID 117 (Y): CB 37.733 37.733 38.852 -1.119
RESID 117 (Y): H 7.168 7.168 7.753 -0.585
RESID 118 (L): N 117.458 117.458 115.778 1.680
RESID 118 (L): HA 3.589 3.589 4.123 -0.534
RESID 118 (L): C 178.388 178.388 176.988 1.400
RESID 118 (L): CA 57.680 57.680 55.340 2.340
RESID 118 (L): CB 42.281 42.281 42.287 -0.006
RESID 118 (L): H 7.595 7.595 7.523 0.072
RESID 119 (I): N 111.908 111.908 112.112 -0.204
RESID 119 (I): HA 4.159 4.159 4.302 -0.143
RESID 119 (I): C 174.157 174.157 175.496 -1.339
RESID 119 (I): CA 61.204 61.204 60.985 0.219
RESID 119 (I): CB 38.122 38.122 39.711 -1.589
RESID 119 (I): H 7.964 7.964 7.355 0.609
RESID 120 (E): N 118.108 118.108 118.325 -0.217
RESID 120 (E): HA 3.791 3.791 4.050 -0.259
RESID 120 (E): C 175.575 175.575 175.085 0.490
RESID 120 (E): CA 57.315 57.315 57.651 -0.336
RESID 120 (E): CB 26.716 26.716 27.177 -0.461
RESID 120 (E): H 7.710 7.710 8.380 -0.670
RESID 121 (V): N 110.769 110.769 114.544 -3.775
RESID 121 (V): HA 4.674 4.674 4.549 0.125
RESID 121 (V): C 174.543 174.543 174.243 0.300
RESID 121 (V): CA 58.523 58.523 59.936 -1.413
RESID 121 (V): CB 34.907 34.907 34.321 0.586
RESID 121 (V): H 7.638 7.638 7.975 -0.337
RESID 122 (D): N 118.514 118.514 118.347 0.167
RESID 122 (D): HA 4.715 4.715 4.846 -0.131
RESID 122 (D): C 178.242 178.242 177.199 1.043
RESID 122 (D): CA 54.115 54.115 53.814 0.301
RESID 122 (D): CB 42.831 42.831 42.934 -0.103
RESID 122 (D): H 8.439 8.439 8.436 0.003
RESID 123 (T): N 118.509 118.509 117.711 0.798
RESID 123 (T): HA 3.587 3.587 4.233 -0.646
RESID 123 (T): C 176.517 176.517 176.310 0.207
RESID 123 (T): CA 67.116 67.116 65.774 1.342
RESID 123 (T): CB 68.163 68.163 68.967 -0.804
RESID 123 (T): H 8.475 8.475 8.451 0.024
RESID 124 (S): N 115.600 115.600 115.595 0.005
RESID 124 (S): HA 4.191 4.191 4.446 -0.255
RESID 124 (S): C 176.250 176.250 175.928 0.322
RESID 124 (S): CA 61.223 61.223 60.191 1.032
RESID 124 (S): CB 62.415 62.415 62.819 -0.404
RESID 124 (S): H 8.469 8.469 8.588 -0.119
RESID 125 (E): N 122.460 122.460 121.725 0.735
RESID 125 (E): HA 4.258 4.258 4.168 0.090
RESID 125 (E): C 178.344 178.344 178.772 -0.428
RESID 125 (E): CA 58.119 58.119 58.944 -0.825
RESID 125 (E): CB 29.569 29.569 29.455 0.114
RESID 125 (E): H 7.658 7.658 7.523 0.135
RESID 126 (V): N 119.223 119.223 119.313 -0.090
RESID 126 (V): HA 3.328 3.328 3.679 -0.351
RESID 126 (V): C 177.025 177.025 178.052 -1.027
RESID 126 (V): CA 67.909 67.909 66.045 1.864
RESID 126 (V): CB 31.310 31.310 30.763 0.547
RESID 126 (V): H 7.615 7.615 7.629 -0.014
RESID 127 (E): N 116.926 116.926 119.476 -2.550
RESID 127 (E): HA 4.002 4.002 4.023 -0.021
RESID 127 (E): C 179.487 179.487 179.102 0.385
RESID 127 (E): CA 59.853 59.853 59.870 -0.017
RESID 127 (E): CB 29.248 29.248 29.363 -0.115
RESID 127 (E): H 7.890 7.890 7.792 0.098
RESID 128 (T): N 116.864 116.864 116.989 -0.125
RESID 128 (T): HA 3.939 3.939 4.174 -0.235
RESID 128 (T): C 176.124 176.124 176.728 -0.604
RESID 128 (T): CA 66.483 66.483 66.453 0.030
RESID 128 (T): CB 68.625 68.625 68.735 -0.110
RESID 128 (T): H 7.698 7.698 7.545 0.153
RESID 129 (L): N 122.842 122.842 122.431 0.411
RESID 129 (L): HA 4.022 4.022 4.180 -0.158
RESID 129 (L): CA 57.996 57.996 58.234 -0.238
RESID 129 (L): CB 42.173 42.173 41.638 0.535
RESID 129 (L): H 8.439 8.439 8.261 0.178
RESID 130 (V): N 119.665 119.665 114.934 4.731
RESID 130 (V): HA 3.473 3.473 3.865 -0.392
RESID 130 (V): C 177.491 177.491 177.642 -0.151
RESID 130 (V): CA 67.591 67.591 65.960 1.631
RESID 130 (V): CB 31.490 31.490 31.016 0.474
RESID 130 (V): H 8.448 8.448 8.145 0.303
RESID 131 (T): N 116.355 116.355 118.252 -1.897
RESID 131 (T): HA 3.839 3.839 4.025 -0.186
RESID 131 (T): CA 67.282 67.282 67.614 -0.332
RESID 131 (T): CB 68.490 68.490 68.493 -0.003
RESID 131 (T): H 8.180 8.180 7.567 0.613
RESID 132 (E): N 121.882 121.882 120.809 1.073
RESID 132 (E): HA 4.086 4.086 4.055 0.031
RESID 132 (E): C 177.003 177.003 178.256 -1.253
RESID 132 (E): CA 59.452 59.452 58.831 0.621
RESID 132 (E): CB 29.247 29.247 29.411 -0.164
RESID 132 (E): H 8.317 8.317 8.248 0.069
RESID 133 (A): N 123.361 123.361 123.043 0.318
RESID 133 (A): HA 4.179 4.179 4.182 -0.003
RESID 133 (A): C 180.131 180.131 179.647 0.484
RESID 133 (A): CA 55.354 55.354 55.177 0.177
RESID 133 (A): CB 19.886 19.886 18.421 1.466
RESID 133 (A): H 8.125 8.125 7.750 0.375
RESID 134 (L): N 116.750 116.750 116.406 0.344
RESID 134 (L): HA 3.998 3.998 4.088 -0.090
RESID 134 (L): C 179.663 179.663 178.463 1.200
RESID 134 (L): CA 57.583 57.583 57.840 -0.257
RESID 134 (L): CB 41.334 41.334 40.915 0.419
RESID 134 (L): H 8.497 8.497 8.079 0.418
RESID 135 (A): N 122.299 122.299 122.472 -0.173
RESID 135 (A): HA 4.207 4.207 4.128 0.079
RESID 135 (A): C 180.454 180.454 179.762 0.692
RESID 135 (A): CA 54.831 54.831 54.957 -0.126
RESID 135 (A): CB 17.922 17.922 18.270 -0.347
RESID 135 (A): H 8.027 8.027 7.589 0.438
RESID 136 (E): N 119.193 119.193 118.655 0.538
RESID 136 (E): HA 4.184 4.184 4.098 0.086
RESID 136 (E): C 179.003 179.003 178.876 0.127
RESID 136 (E): CA 58.546 58.546 58.702 -0.156
RESID 136 (E): CB 29.330 29.330 29.386 -0.056
RESID 136 (E): H 7.943 7.943 7.872 0.071
RESID 137 (I): N 119.392 119.392 119.677 -0.285
RESID 137 (I): HA 3.712 3.712 3.779 -0.067
RESID 137 (I): C 177.681 177.681 178.060 -0.379
RESID 137 (I): CA 64.879 64.879 63.694 1.185
RESID 137 (I): CB 37.929 37.929 37.431 0.498
RESID 137 (I): H 7.908 7.908 8.267 -0.359
RESID 139 (K): N 119.181 119.181 116.896 2.285
RESID 139 (K): HA 4.028 4.028 4.180 -0.152
RESID 139 (K): C 178.523 178.523 177.179 1.344
RESID 139 (K): CA 58.839 58.839 58.091 0.748
RESID 139 (K): CB 32.704 32.704 33.273 -0.569
RESID 139 (K): H 7.849 7.849 7.490 0.359
RESID 140 (Q): N 118.425 118.425 113.021 5.404
RESID 140 (Q): HA 4.223 4.223 4.502 -0.279
RESID 140 (Q): C 176.396 176.396 177.364 -0.968
RESID 140 (Q): CA 57.173 57.173 56.325 0.848
RESID 140 (Q): CB 29.214 29.214 30.712 -1.498
RESID 140 (Q): H 8.051 8.051 7.605 0.446
RESID 141 (T): N 114.618 114.618 113.814 0.804
RESID 141 (T): HA 4.102 4.102 4.306 -0.204
RESID 141 (T): C 175.531 175.531 175.289 0.242
RESID 141 (T): CA 64.179 64.179 64.105 0.074
RESID 141 (T): CB 69.315 69.315 69.025 0.290
RESID 141 (T): H 8.129 8.129 8.004 0.125
RESID 142 (R): N 121.998 121.998 123.382 -1.384
RESID 142 (R): HA 4.210 4.210 4.273 -0.063
RESID 142 (R): C 176.918 176.918 175.193 1.725
RESID 142 (R): CA 57.224 57.224 56.143 1.081
RESID 142 (R): CB 30.317 30.317 30.123 0.193
RESID 142 (R): H 8.087 8.087 7.929 0.158
RESID 143 (A): N 122.684 122.684 122.147 0.537
RESID 143 (A): HA 4.207 4.207 4.518 -0.311
RESID 143 (A): C 178.376 178.376 176.069 2.307
RESID 143 (A): CA 53.303 53.303 51.868 1.435
RESID 143 (A): CB 18.612 18.612 19.457 -0.845
RESID 143 (A): H 7.923 7.923 8.475 -0.552
RESID 144 (L): N 119.264 119.264 119.328 -0.064
RESID 144 (L): HA 4.234 4.234 4.889 -0.655
RESID 144 (L): C 177.683 177.683 176.015 1.668
RESID 144 (L): CA 55.597 55.597 54.730 0.867
RESID 144 (L): CB 42.169 42.169 44.930 -2.761
RESID 144 (L): H 7.876 7.876 8.021 -0.145
RESID 145 (E): N 119.841 119.841 120.348 -0.507
RESID 145 (E): HA 4.213 4.213 4.555 -0.342
RESID 145 (E): C 176.378 176.378 175.218 1.160
RESID 145 (E): CA 56.713 56.713 56.436 0.277
RESID 145 (E): CB 30.119 30.119 31.846 -1.727
RESID 145 (E): H 8.010 8.010 8.377 -0.367
RESID 146 (L): N 121.776 121.776 121.017 0.759
RESID 146 (L): HA 4.297 4.297 4.858 -0.561
RESID 146 (L): C 176.918 176.918 174.793 2.125
RESID 146 (L): CA 55.151 55.151 53.805 1.346
RESID 146 (L): CB 42.301 42.301 45.144 -2.843
RESID 146 (L): H 7.962 7.962 7.901 0.061
RESID 147 (V): N 121.369 121.369 121.245 0.124
RESID 147 (V): HA 4.353 4.353 4.498 -0.145
RESID 147 (V): C 174.160 174.160 173.907 0.253
RESID 147 (V): CA 59.838 59.838 60.272 -0.434
RESID 147 (V): CB 32.598 32.598 32.749 -0.152
RESID 147 (V): H 7.815 7.815 8.254 -0.439
RESID 148 (P): HA 4.376 4.376 4.751 -0.375
RESID 148 (P): CA 63.103 63.103 62.506 0.597
RESID 148 (P): CB 32.014 32.014 32.679 -0.665
RESID 149 (R): N 121.846 121.846 118.004 3.842
RESID 149 (R): HA 4.378 4.378 5.058 -0.680
RESID 149 (R): C 176.995 176.995 175.524 1.471
RESID 149 (R): CA 56.347 56.347 55.400 0.947
RESID 149 (R): CB 30.784 30.784 32.944 -2.160
RESID 149 (R): H 8.445 8.445 9.005 -0.560
RESID 150 (G): N 109.882 109.882 109.051 0.831
RESID 150 (G): C 174.014 174.014 172.667 1.347
RESID 150 (G): CA 45.088 45.088 44.681 0.407
RESID 150 (G): H 8.439 8.439 8.753 -0.314
RESID 151 (S): N 115.455 115.455 114.377 1.078
RESID 151 (S): HA 4.454 4.454 4.700 -0.246
RESID 151 (S): C 174.617 174.617 173.065 1.552
RESID 151 (S): CA 58.269 58.269 57.647 0.622
RESID 151 (S): CB 63.863 63.863 64.661 -0.798
RESID 151 (S): H 8.149 8.149 8.252 -0.103
RESID 152 (H): N 121.149 121.149 117.854 3.295
RESID 152 (H): HA 4.065 4.065 4.969 -0.904
RESID 152 (H): C 175.965 175.965 174.503 1.462
RESID 152 (H): CA 62.285 62.285 56.101 6.184
RESID 152 (H): CB 32.655 32.655 31.329 1.326
RESID 152 (H): H 8.099 8.099 8.483 -0.384
RESID 153 (H): N 123.763 123.763 117.579 6.184
RESID 153 (H): HA 4.524 4.524 4.885 -0.361
RESID 153 (H): C 176.028 176.028 174.312 1.716
RESID 153 (H): CA 56.388 56.388 56.208 0.180
RESID 153 (H): CB 30.514 30.514 30.460 0.054
RESID 153 (H): H 8.348 8.348 8.877 -0.529
N HA C CA CB H
RESID 4 (L): 7.669 0.472 ----- -3.143 ----- -0.299
RESID 5 (P): -1.095 0.069 1.782 -1.125 0.138 -0.515
RESID 6 (G): 3.747 -0.281 -0.914 -0.031 -1.687 0.810
RESID 7 (N): 0.640 -0.129 -1.288 -1.451 -0.312 0.128
RESID 8 (K): 1.649 -0.262 0.550 -4.059 2.616 0.346
RESID 9 (D): ----- 0.091 1.017 -1.225 0.883 -----
RESID 10 (K): 7.025 -0.611 0.188 1.169 -1.780 0.324
RESID 11 (K): 0.734 -0.028 -0.114 -5.090 2.213 0.783
RESID 12 (A): ----- -0.026 -0.385 -1.302 0.717 -----
RESID 13 (S): 1.987 0.122 -1.464 -2.968 0.902 0.509
RESID 14 (L): 3.421 0.118 1.314 0.676 0.262 0.375
RESID 15 (K): 5.977 0.154 -2.695 -1.308 0.623 0.576
RESID 16 (K): 1.540 -0.283 -1.038 -3.327 0.427 0.541
RESID 17 (S): 12.550 -0.388 -1.507 -0.743 -0.064 0.961
RESID 18 (P): -5.725 0.322 -0.187 -0.937 ----- 1.499
RESID 19 (A): 0.399 0.182 -1.247 -2.297 0.215 0.879
RESID 20 (K): 4.748 0.063 -0.368 -1.673 0.930 -0.120
RESID 21 (V): 6.790 -0.464 -0.186 -0.126 -0.365 0.871
RESID 22 (Q): 10.620 0.077 -1.282 0.249 -1.748 1.006
RESID 23 (S): -1.050 0.336 1.866 -0.898 ----- 0.132
RESID 24 (K): 4.817 -0.242 0.540 2.411 -0.839 1.190
RESID 25 (D): -7.787 0.177 -1.353 -1.886 0.024 -0.823
RESID 26 (R): -0.216 0.159 -2.002 -2.422 0.032 0.400
RESID 27 (D): 2.178 0.291 -0.950 -1.484 0.810 0.413
RESID 28 (M): 3.717 0.271 1.291 0.180 ----- 0.734
RESID 29 (G): -2.394 -0.152 -1.326 0.042 -1.696 0.547
RESID 30 (A): 1.716 -0.256 0.676 0.945 -0.158 0.616
RESID 31 (A): -0.865 0.203 1.392 1.530 0.222 0.162
RESID 32 (L): -1.407 -0.096 -0.458 -1.867 -0.054 0.423
RESID 33 (R): -3.190 -0.331 1.892 2.599 0.283 0.764
RESID 34 (S): -0.671 -0.128 0.248 0.398 0.556 -0.558
RESID 35 (A): -0.106 -0.017 0.221 -2.059 -0.956 0.191
RESID 36 (Y): -7.780 -0.575 -2.144 -2.871 0.534 -0.491
RESID 37 (Q): 2.298 0.091 0.376 0.380 -0.192 -0.900
RESID 38 (K): -0.023 -0.290 1.836 1.392 -0.920 0.652
RESID 39 (T): 3.800 -0.614 -0.434 4.655 -1.228 -0.154
RESID 40 (I): -7.971 -0.057 -0.400 -2.608 -1.343 -0.674
RESID 41 (E): 0.833 -0.473 1.314 -0.280 0.349 -0.980
RESID 42 (E): 0.920 -0.703 2.631 0.420 1.037 -0.945
RESID 43 (Q): ----- -0.254 0.468 -1.404 -0.255 -----
RESID 44 (V): 9.828 -0.091 -3.696 -2.378 0.462 0.363
RESID 45 (P): -0.913 -0.109 0.888 -0.069 1.145 0.339
RESID 46 (D): 4.887 -0.905 4.590 8.479 -1.360 1.324
RESID 47 (E): ----- -0.458 3.801 3.270 -2.716 -----
RESID 48 (M): -0.834 -0.490 1.101 4.367 -0.465 -1.003
RESID 49 (L): -1.021 -0.333 3.774 2.057 -1.434 -0.414
RESID 50 (D): 3.910 -0.529 4.120 6.348 -2.595 1.018
RESID 51 (L): -3.419 -0.344 2.208 3.062 0.262 -1.337
RESID 52 (L): ----- -0.270 5.083 2.280 -1.545 -----
RESID 53 (N): 4.589 0.102 1.381 2.108 -0.036 0.322
RESID 54 (K): -1.994 -0.100 0.038 -0.901 0.455 0.332
RESID 55 (L): 1.106 0.167 -1.655 -3.225 ----- -0.260
RESID 56 (A): 0.561 0.174 -2.967 -2.607 0.608 -0.148
RESID 57 (L): 1.087 -0.304 -4.083 0.618 1.289 -0.267
RESID 58 (E): 0.200 0.352 -2.598 -3.775 1.375 -0.019
RESID 59 (L): 5.725 0.309 -1.715 -0.228 1.371 1.031
RESID 60 (V): -0.190 0.472 -3.926 -5.660 0.485 0.439
RESID 61 (P): -0.171 0.091 0.392 -2.490 0.971 0.079
RESID 62 (R): 6.575 0.100 3.494 -0.599 ----- 0.339
RESID 63 (I): 3.226 -0.056 1.765 0.890 0.057 0.218
RESID 64 (W): 0.974 -0.258 0.397 1.607 -1.393 1.193
RESID 65 (A): -0.254 -0.351 1.102 0.040 0.042 0.244
RESID 66 (S): -2.688 -0.095 -0.745 -0.003 0.386 -0.258
RESID 67 (A): 0.401 0.011 -0.749 -1.510 -0.503 -0.484
RESID 68 (N): 0.581 -0.173 -0.754 -1.873 -0.040 -0.327
RESID 69 (A): 3.543 -0.268 0.588 0.568 0.149 0.285
RESID 70 (D): 0.769 -0.108 -0.184 0.766 -0.932 0.401
RESID 71 (G): 0.424 ----- -0.090 0.269 ----- 0.330
RESID 72 (E): -1.007 -0.046 1.742 -0.678 -0.226 0.179
RESID 73 (A): -0.551 -0.441 2.257 0.586 -2.134 0.005
RESID 74 (Q): 0.804 -0.146 0.725 0.747 -0.672 0.389
RESID 75 (T): -0.095 0.188 -0.144 -1.413 0.754 -0.145
RESID 76 (S): 3.548 0.343 -0.757 -0.441 1.651 -0.130
RESID 77 (Q): 2.193 0.417 0.682 -2.244 0.117 -0.033
RESID 78 (S): 9.795 -0.252 1.514 1.230 -0.951 0.610
RESID 79 (D): 3.034 -0.149 1.360 0.034 -0.830 -0.120
RESID 80 (A): 2.111 -0.303 2.090 0.970 -1.703 0.691
RESID 81 (E): 3.283 -0.077 1.223 -0.279 0.346 -0.282
RESID 82 (G): 2.252 ----- 1.013 0.371 ----- 0.540
RESID 83 (T): 2.427 -0.422 1.799 1.922 -0.684 0.196
RESID 84 (E): 3.070 -0.483 0.635 1.718 -1.329 0.533
RESID 85 (A): -1.700 -0.243 0.701 0.462 -0.011 -0.505
RESID 86 (V): -0.121 -0.077 1.091 0.949 -0.210 -0.351
RESID 87 (A): 3.148 -0.297 1.176 0.978 -0.331 0.693
RESID 88 (R): -1.957 -0.281 0.394 0.927 -0.778 1.029
RESID 89 (A): -0.565 -0.082 1.283 0.353 -0.028 -0.490
RESID 90 (R): 2.216 -0.366 3.419 2.188 -1.942 -0.033
RESID 91 (L): -0.260 -0.672 2.975 2.920 -1.185 -0.074
RESID 92 (A): -2.702 -0.086 0.326 0.033 0.742 -0.361
RESID 93 (R): -0.079 -0.319 ----- 0.962 -0.524 -0.510
RESID 94 (M): -2.412 -0.004 1.265 -0.832 0.623 -0.301
RESID 95 (T): -4.311 0.117 -0.667 -2.007 -0.652 0.304
RESID 96 (P): ----- 0.167 ----- 1.715 0.212 -----
RESID 97 (L): -0.068 -0.430 1.248 1.889 -0.178 0.779
RESID 98 (S): -1.374 -0.135 0.959 0.915 0.312 -0.697
RESID 100 (Q): -2.157 -0.245 -0.774 1.726 2.034 0.397
RESID 101 (A): -3.350 -0.385 0.423 1.511 0.721 0.736
RESID 102 (L): -2.335 -0.184 -0.478 0.321 -0.318 0.694
RESID 103 (L): 3.726 -0.261 2.448 1.379 0.739 1.246
RESID 104 (L): 0.878 -0.359 0.051 2.433 0.339 1.682
RESID 105 (T): -0.836 0.288 1.520 -0.365 -1.348 -0.168
RESID 106 (A): 1.230 -0.326 0.959 1.172 -1.159 0.455
RESID 107 (M): -2.518 -0.239 1.290 2.416 0.225 -0.498
RESID 108 (E): -5.872 -0.534 0.727 0.003 0.099 0.278
RESID 109 (G): -4.151 ----- ----- 0.485 ----- -1.793
RESID 110 (F): -0.805 0.165 -0.204 2.510 -0.785 0.526
RESID 111 (S): 0.810 -0.209 ----- -0.838 -0.955 0.933
RESID 112 (P): ----- -0.410 ----- 1.502 -0.313 -----
RESID 113 (E): -2.972 -0.118 0.738 0.709 -0.779 0.304
RESID 114 (D): 3.257 -0.187 ----- 0.026 -0.364 -0.079
RESID 115 (A): 0.377 -0.738 -0.456 0.403 -0.664 0.885
RESID 116 (A): -0.070 -0.514 0.816 1.103 -0.937 0.890
RESID 117 (Y): -1.596 -0.071 0.540 -0.764 -1.119 -0.585
RESID 118 (L): 1.680 -0.534 1.400 2.340 -0.006 0.072
RESID 119 (I): -0.204 -0.143 -1.339 0.219 -1.589 0.609
RESID 120 (E): -0.217 -0.259 0.490 -0.336 -0.461 -0.670
RESID 121 (V): -3.775 0.125 0.300 -1.413 0.586 -0.337
RESID 122 (D): 0.167 -0.131 1.043 0.301 -0.103 0.003
RESID 123 (T): 0.798 -0.646 0.207 1.342 -0.804 0.024
RESID 124 (S): 0.005 -0.255 0.322 1.032 -0.404 -0.119
RESID 125 (E): 0.735 0.090 -0.428 -0.825 0.114 0.135
RESID 126 (V): -0.090 -0.351 -1.027 1.864 0.547 -0.014
RESID 127 (E): -2.550 -0.021 0.385 -0.017 -0.115 0.098
RESID 128 (T): -0.125 -0.235 -0.604 0.030 -0.110 0.153
RESID 129 (L): 0.411 -0.158 ----- -0.238 0.535 0.178
RESID 130 (V): 4.731 -0.392 -0.151 1.631 0.474 0.303
RESID 131 (T): -1.897 -0.186 ----- -0.332 -0.003 0.613
RESID 132 (E): 1.073 0.031 -1.253 0.621 -0.164 0.069
RESID 133 (A): 0.318 -0.003 0.484 0.177 1.466 0.375
RESID 134 (L): 0.344 -0.090 1.200 -0.257 0.419 0.418
RESID 135 (A): -0.173 0.079 0.692 -0.126 -0.347 0.438
RESID 136 (E): 0.538 0.086 0.127 -0.156 -0.056 0.071
RESID 137 (I): -0.285 -0.067 -0.379 1.185 0.498 -0.359
RESID 139 (K): 2.285 -0.152 1.344 0.748 -0.569 0.359
RESID 140 (Q): 5.404 -0.279 -0.968 0.848 -1.498 0.446
RESID 141 (T): 0.804 -0.204 0.242 0.074 0.290 0.125
RESID 142 (R): -1.384 -0.063 1.725 1.081 0.193 0.158
RESID 143 (A): 0.537 -0.311 2.307 1.435 -0.845 -0.552
RESID 144 (L): -0.064 -0.655 1.668 0.867 -2.761 -0.145
RESID 145 (E): -0.507 -0.342 1.160 0.277 -1.727 -0.367
RESID 146 (L): 0.759 -0.561 2.125 1.346 -2.843 0.061
RESID 147 (V): 0.124 -0.145 0.253 -0.434 -0.152 -0.439
RESID 148 (P): ----- -0.375 ----- 0.597 -0.665 -----
RESID 149 (R): 3.842 -0.680 1.471 0.947 -2.160 -0.560
RESID 150 (G): 0.831 ----- 1.347 0.407 ----- -0.314
RESID 151 (S): 1.078 -0.246 1.552 0.622 -0.798 -0.103
RESID 152 (H): 3.295 -0.904 1.462 6.184 1.326 -0.384
RESID 153 (H): 6.184 -0.361 1.716 0.180 0.054 -0.529
DATA CS_STAT_INFO N RMS: 3.324 ppm Count: 190 Average Difference: -0.529 +/- 3.291 ppm
DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 218 Average Difference: 0.155 +/- 0.296 ppm
DATA CS_STAT_INFO C RMS: 1.508 ppm Count: 181 Average Difference: -0.455 +/- 1.442 ppm
DATA CS_STAT_INFO CA RMS: 1.888 ppm Count: 208 Average Difference: -0.402 +/- 1.849 ppm
DATA CS_STAT_INFO CB RMS: 0.958 ppm Count: 189 Average Difference: 0.137 +/- 0.950 ppm
DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 190 Average Difference: -0.166 +/- 0.561 ppm
############################################################################
For conformer 10:
Atom Original Corrected SPARTA Difference
RESID 3 (D): N 122.013 122.013 125.228 -3.215
RESID 3 (D): HA 4.586 4.586 4.553 0.033
RESID 3 (D): C 175.426 175.426 176.391 -0.965
RESID 3 (D): CA 53.846 53.846 55.290 -1.444
RESID 3 (D): CB 41.124 41.124 41.028 0.096
RESID 3 (D): H 8.360 8.360 8.894 -0.534
RESID 4 (L): N 123.673 123.673 117.377 6.296
RESID 4 (L): HA 4.593 4.593 4.098 0.495
RESID 4 (L): CA 52.936 52.936 56.295 -3.359
RESID 4 (L): H 8.107 8.107 7.732 0.375
RESID 5 (P): N 118.346 118.346 119.016 -0.670
RESID 5 (P): HA 4.367 4.367 4.374 -0.007
RESID 5 (P): C 178.736 178.736 176.600 2.136
RESID 5 (P): CA 63.531 63.531 64.602 -1.071
RESID 5 (P): CB 31.807 31.807 31.553 0.254
RESID 5 (P): H 7.472 7.472 7.645 -0.173
RESID 6 (G): N 108.470 108.470 105.407 3.063
RESID 6 (G): HA 4.164 4.164 4.500 -0.336
RESID 6 (G): C 174.204 174.204 175.411 -1.207
RESID 6 (G): CA 45.368 45.368 45.154 0.214
RESID 6 (G): CB 29.312 29.312 30.596 -1.284
RESID 6 (G): H 8.412 8.412 7.707 0.705
RESID 7 (N): N 118.687 118.687 118.310 0.377
RESID 7 (N): HA 4.655 4.655 4.768 -0.113
RESID 7 (N): C 175.692 175.692 177.043 -1.351
RESID 7 (N): CA 53.475 53.475 54.880 -1.405
RESID 7 (N): CB 38.900 38.900 38.932 -0.032
RESID 7 (N): H 8.173 8.173 8.393 -0.220
RESID 8 (K): N 121.405 121.405 119.724 1.681
RESID 8 (K): HA 3.962 3.962 4.241 -0.279
RESID 8 (K): C 176.401 176.401 175.938 0.463
RESID 8 (K): CA 56.785 56.785 60.745 -3.960
RESID 8 (K): CB 32.645 32.645 30.086 2.559
RESID 8 (K): H 8.279 8.279 7.922 0.357
RESID 9 (D): HA 4.546 4.546 4.440 0.106
RESID 9 (D): C 176.380 176.380 175.237 1.143
RESID 9 (D): CA 54.393 54.393 55.553 -1.160
RESID 9 (D): CB 41.121 41.121 40.242 0.879
RESID 10 (K): N 121.832 121.832 114.482 7.350
RESID 10 (K): HA 4.234 4.234 4.563 -0.329
RESID 10 (K): C 176.819 176.819 176.617 0.202
RESID 10 (K): CA 56.434 56.434 54.628 1.806
RESID 10 (K): CB 32.708 32.708 34.769 -2.061
RESID 10 (K): H 8.134 8.134 7.626 0.508
RESID 11 (K): N 121.835 121.835 123.502 -1.667
RESID 11 (K): HA 4.216 4.216 4.322 -0.106
RESID 11 (K): C 176.659 176.659 176.181 0.478
RESID 11 (K): CA 56.667 56.667 60.906 -4.239
RESID 11 (K): CB 32.704 32.704 30.806 1.898
RESID 11 (K): H 8.248 8.248 7.547 0.701
RESID 12 (A): HA 4.289 4.289 4.401 -0.112
RESID 12 (A): C 177.932 177.932 178.544 -0.612
RESID 12 (A): CA 52.578 52.578 53.175 -0.597
RESID 12 (A): CB 19.255 19.255 18.562 0.693
RESID 13 (S): N 114.878 114.878 114.700 0.178
RESID 13 (S): HA 4.437 4.437 4.303 0.134
RESID 13 (S): C 174.743 174.743 175.963 -1.220
RESID 13 (S): CA 58.371 58.371 61.080 -2.709
RESID 13 (S): CB 63.783 63.783 62.855 0.928
RESID 13 (S): H 8.236 8.236 7.908 0.328
RESID 14 (L): N 121.148 121.148 117.785 3.363
RESID 14 (L): HA 3.782 3.782 3.580 0.202
RESID 14 (L): C 179.161 179.161 177.744 1.417
RESID 14 (L): CA 57.467 57.467 56.479 0.988
RESID 14 (L): CB 41.541 41.541 41.197 0.344
RESID 14 (L): H 8.040 8.040 7.587 0.453
RESID 15 (K): N 123.130 123.130 118.469 4.661
RESID 15 (K): HA 4.237 4.237 4.150 0.087
RESID 15 (K): C 176.334 176.334 178.768 -2.434
RESID 15 (K): CA 56.543 56.543 57.766 -1.223
RESID 15 (K): CB 32.769 32.769 32.762 0.007
RESID 15 (K): H 8.219 8.219 8.019 0.200
RESID 16 (K): N 122.779 122.779 120.588 2.191
RESID 16 (K): HA 3.719 3.719 4.091 -0.372
RESID 16 (K): C 176.341 176.341 177.094 -0.753
RESID 16 (K): CA 55.883 55.883 58.988 -3.105
RESID 16 (K): CB 33.040 33.040 32.147 0.893
RESID 16 (K): H 8.256 8.256 7.781 0.475
RESID 17 (S): N 119.025 119.025 107.456 11.569
RESID 17 (S): HA 4.325 4.325 4.694 -0.369
RESID 17 (S): C 172.585 172.585 175.212 -2.627
RESID 17 (S): CA 55.976 55.976 57.240 -1.264
RESID 17 (S): CB 63.318 63.318 63.194 0.124
RESID 17 (S): H 8.331 8.331 7.511 0.820
RESID 18 (P): N 103.076 103.076 110.327 -7.251
RESID 18 (P): HA 4.400 4.400 4.042 0.358
RESID 18 (P): C 176.036 176.036 175.654 0.382
RESID 18 (P): CA 63.136 63.136 64.314 -1.178
RESID 18 (P): H 8.817 8.817 7.599 1.218
RESID 19 (A): N 124.279 124.279 122.445 1.834
RESID 19 (A): HA 4.236 4.236 4.119 0.117
RESID 19 (A): C 177.651 177.651 177.649 0.002
RESID 19 (A): CA 52.376 52.376 53.812 -1.436
RESID 19 (A): CB 19.176 19.176 18.639 0.537
RESID 19 (A): H 8.269 8.269 7.421 0.848
RESID 20 (K): N 120.932 120.932 116.668 4.264
RESID 20 (K): HA 4.298 4.298 4.865 -0.567
RESID 20 (K): C 176.473 176.473 176.166 0.307
RESID 20 (K): CA 56.169 56.169 55.997 0.172
RESID 20 (K): CB 32.979 32.979 33.979 -1.000
RESID 20 (K): H 8.248 8.248 7.904 0.344
RESID 21 (V): N 121.877 121.877 116.426 5.451
RESID 21 (V): HA 4.070 4.070 4.166 -0.096
RESID 21 (V): C 175.993 175.993 177.048 -1.055
RESID 21 (V): CA 62.129 62.129 63.683 -1.554
RESID 21 (V): CB 32.790 32.790 31.381 1.409
RESID 21 (V): H 8.125 8.125 7.343 0.782
RESID 22 (Q): N 124.587 124.587 116.995 7.592
RESID 22 (Q): HA 4.369 4.369 4.622 -0.253
RESID 22 (Q): C 175.871 175.871 176.642 -0.771
RESID 22 (Q): CA 55.548 55.548 55.160 0.388
RESID 22 (Q): CB 29.585 29.585 29.305 0.280
RESID 22 (Q): H 8.517 8.517 7.930 0.587
RESID 23 (S): N 117.746 117.746 116.786 0.960
RESID 23 (S): HA 4.396 4.396 4.182 0.214
RESID 23 (S): C 174.940 174.940 172.926 2.014
RESID 23 (S): CA 58.344 58.344 58.974 -0.630
RESID 23 (S): H 8.397 8.397 8.509 -0.112
RESID 24 (K): N 123.103 123.103 118.817 4.286
RESID 24 (K): HA 4.273 4.273 4.603 -0.330
RESID 24 (K): C 176.597 176.597 175.995 0.602
RESID 24 (K): CA 57.039 57.039 54.758 2.281
RESID 24 (K): CB 32.618 32.618 33.315 -0.697
RESID 24 (K): H 8.483 8.483 7.309 1.174
RESID 25 (D): N 119.685 119.685 127.684 -7.999
RESID 25 (D): HA 4.436 4.436 4.353 0.083
RESID 25 (D): C 176.404 176.404 177.516 -1.112
RESID 25 (D): CA 55.057 55.057 56.765 -1.708
RESID 25 (D): CB 40.908 40.908 40.722 0.186
RESID 25 (D): H 8.314 8.314 9.565 -1.251
RESID 26 (R): N 120.347 120.347 120.269 0.078
RESID 26 (R): HA 4.200 4.200 4.088 0.112
RESID 26 (R): C 176.240 176.240 178.130 -1.890
RESID 26 (R): CA 56.717 56.717 58.753 -2.036
RESID 26 (R): CB 30.282 30.282 30.308 -0.027
RESID 26 (R): H 8.049 8.049 7.751 0.298
RESID 27 (D): N 120.620 120.620 119.723 0.897
RESID 27 (D): HA 4.591 4.591 4.181 0.410
RESID 27 (D): C 177.118 177.118 177.995 -0.877
RESID 27 (D): CA 54.541 54.541 56.302 -1.761
RESID 27 (D): CB 41.077 41.077 40.488 0.589
RESID 27 (D): H 8.126 8.126 7.537 0.589
RESID 28 (M): N 122.891 122.891 118.697 4.194
RESID 28 (M): HA 4.392 4.392 4.250 0.142
RESID 28 (M): C 178.263 178.263 177.144 1.119
RESID 28 (M): CA 56.829 56.829 56.898 -0.069
RESID 28 (M): H 8.607 8.607 8.004 0.603
RESID 29 (G): N 107.365 107.365 110.196 -2.831
RESID 29 (G): HA 4.361 4.361 4.526 -0.165
RESID 29 (G): C 175.260 175.260 176.396 -1.136
RESID 29 (G): CA 48.237 48.237 48.242 -0.005
RESID 29 (G): CB 39.538 39.538 40.965 -1.427
RESID 29 (G): H 8.641 8.641 8.164 0.477
RESID 30 (A): N 123.752 123.752 122.142 1.610
RESID 30 (A): HA 3.971 3.971 4.161 -0.190
RESID 30 (A): C 180.548 180.548 179.983 0.565
RESID 30 (A): CA 54.957 54.957 53.962 0.994
RESID 30 (A): CB 18.068 18.068 17.990 0.078
RESID 30 (A): H 7.972 7.972 7.384 0.588
RESID 31 (A): N 121.802 121.802 122.081 -0.279
RESID 31 (A): HA 4.098 4.098 4.007 0.091
RESID 31 (A): C 181.104 181.104 179.917 1.187
RESID 31 (A): CA 55.114 55.114 53.727 1.387
RESID 31 (A): CB 18.059 18.059 17.783 0.276
RESID 31 (A): H 7.939 7.939 7.528 0.411
RESID 32 (L): N 119.688 119.688 121.756 -2.068
RESID 32 (L): HA 4.009 4.009 4.120 -0.111
RESID 32 (L): C 178.190 178.190 178.597 -0.407
RESID 32 (L): CA 57.940 57.940 59.881 -1.941
RESID 32 (L): CB 41.814 41.814 41.799 0.015
RESID 32 (L): H 8.307 8.307 7.890 0.417
RESID 33 (R): N 116.246 116.246 119.322 -3.076
RESID 33 (R): HA 3.838 3.838 4.165 -0.327
RESID 33 (R): C 180.166 180.166 178.272 1.894
RESID 33 (R): CA 61.569 61.569 59.009 2.560
RESID 33 (R): CB 30.611 30.611 30.277 0.334
RESID 33 (R): H 8.423 8.423 7.635 0.788
RESID 34 (S): N 113.170 113.170 114.366 -1.196
RESID 34 (S): HA 4.252 4.252 4.428 -0.176
RESID 34 (S): C 176.666 176.666 176.604 0.062
RESID 34 (S): CA 61.557 61.557 61.165 0.392
RESID 34 (S): CB 62.846 62.846 62.389 0.457
RESID 34 (S): H 8.117 8.117 8.487 -0.370
RESID 35 (A): N 122.963 122.963 122.736 0.227
RESID 35 (A): HA 3.933 3.933 4.017 -0.084
RESID 35 (A): C 178.921 178.921 178.547 0.374
RESID 35 (A): CA 54.458 54.458 55.963 -1.505
RESID 35 (A): CB 17.949 17.949 18.929 -0.980
RESID 35 (A): H 7.705 7.705 7.839 -0.134
RESID 36 (Y): N 112.831 112.831 120.780 -7.949
RESID 36 (Y): HA 3.929 3.929 4.549 -0.620
RESID 36 (Y): C 175.716 175.716 177.945 -2.229
RESID 36 (Y): CA 57.752 57.752 60.548 -2.796
RESID 36 (Y): CB 38.555 38.555 38.159 0.396
RESID 36 (Y): H 7.203 7.203 7.728 -0.525
RESID 37 (Q): N 121.418 121.418 120.256 1.162
RESID 37 (Q): HA 4.158 4.158 4.091 0.067
RESID 37 (Q): C 177.510 177.510 177.031 0.479
RESID 37 (Q): CA 58.648 58.648 58.073 0.575
RESID 37 (Q): CB 28.301 28.301 28.524 -0.223
RESID 37 (Q): H 7.208 7.208 7.879 -0.671
RESID 38 (K): N 117.107 117.107 117.323 -0.216
RESID 38 (K): HA 3.985 3.985 4.266 -0.281
RESID 38 (K): C 179.007 179.007 177.304 1.703
RESID 38 (K): CA 59.160 59.160 58.018 1.142
RESID 38 (K): CB 31.695 31.695 32.406 -0.711
RESID 38 (K): H 8.443 8.443 7.633 0.810
RESID 39 (T): N 113.151 113.151 109.505 3.646
RESID 39 (T): HA 3.800 3.800 4.427 -0.627
RESID 39 (T): C 175.621 175.621 176.370 -0.749
RESID 39 (T): CA 67.238 67.238 62.561 4.677
RESID 39 (T): CB 69.537 69.537 70.661 -1.124
RESID 39 (T): H 7.610 7.610 7.746 -0.136
RESID 40 (I): N 114.958 114.958 123.994 -9.036
RESID 40 (I): HA 3.749 3.749 3.790 -0.041
RESID 40 (I): C 176.415 176.415 176.340 0.075
RESID 40 (I): CA 61.895 61.895 64.898 -3.003
RESID 40 (I): CB 36.414 36.414 37.861 -1.447
RESID 40 (I): H 7.132 7.132 7.743 -0.611
RESID 41 (E): N 118.462 118.462 117.569 0.893
RESID 41 (E): HA 4.127 4.127 4.574 -0.447
RESID 41 (E): C 176.616 176.616 175.236 1.380
RESID 41 (E): CA 56.205 56.205 56.369 -0.164
RESID 41 (E): CB 30.398 30.398 30.247 0.151
RESID 41 (E): H 7.117 7.117 8.190 -1.073
RESID 42 (E): N 120.052 120.052 119.144 0.908
RESID 42 (E): HA 4.138 4.138 4.732 -0.594
RESID 42 (E): C 176.811 176.811 174.003 2.808
RESID 42 (E): CA 56.154 56.154 55.951 0.203
RESID 42 (E): CB 30.896 30.896 29.335 1.561
RESID 42 (E): H 7.057 7.057 7.901 -0.844
RESID 43 (Q): HA 4.114 4.114 4.306 -0.192
RESID 43 (Q): C 176.198 176.198 176.253 -0.055
RESID 43 (Q): CA 55.861 55.861 56.961 -1.100
RESID 43 (Q): CB 28.830 28.830 28.748 0.082
RESID 44 (V): N 126.691 126.691 118.260 8.431
RESID 44 (V): HA 3.938 3.938 4.045 -0.107
RESID 44 (V): C 173.781 173.781 177.033 -3.252
RESID 44 (V): CA 61.374 61.374 63.823 -2.449
RESID 44 (V): CB 32.050 32.050 31.679 0.371
RESID 44 (V): H 8.584 8.584 8.447 0.137
RESID 45 (P): N 116.921 116.921 117.348 -0.427
RESID 45 (P): HA 4.329 4.329 4.420 -0.091
RESID 45 (P): C 177.782 177.782 176.896 0.886
RESID 45 (P): CA 63.158 63.158 63.388 -0.230
RESID 45 (P): CB 33.342 33.342 32.866 0.476
RESID 45 (P): H 8.033 8.033 7.772 0.261
RESID 46 (D): N 125.229 125.229 120.977 4.252
RESID 46 (D): HA 4.220 4.220 5.160 -0.940
RESID 46 (D): C 177.904 177.904 173.438 4.466
RESID 46 (D): CA 58.082 58.082 49.617 8.465
RESID 46 (D): CB 40.505 40.505 41.965 -1.460
RESID 46 (D): H 8.856 8.856 7.506 1.350
RESID 47 (E): HA 4.140 4.140 4.579 -0.439
RESID 47 (E): C 179.690 179.690 175.637 4.053
RESID 47 (E): CA 59.409 59.409 56.302 3.107
RESID 47 (E): CB 28.722 28.722 31.414 -2.692
RESID 48 (M): N 115.509 115.509 116.757 -1.248
RESID 48 (M): HA 4.040 4.040 4.570 -0.530
RESID 48 (M): C 177.155 177.155 175.785 1.370
RESID 48 (M): CA 59.219 59.219 54.935 4.284
RESID 48 (M): CB 31.918 31.918 32.745 -0.827
RESID 48 (M): H 7.424 7.424 8.501 -1.077
RESID 49 (L): N 120.007 120.007 120.798 -0.791
RESID 49 (L): HA 3.883 3.883 4.295 -0.412
RESID 49 (L): C 179.486 179.486 176.551 2.935
RESID 49 (L): CA 57.948 57.948 56.171 1.777
RESID 49 (L): CB 40.524 40.524 42.512 -1.988
RESID 49 (L): H 7.509 7.509 8.009 -0.500
RESID 50 (D): N 118.443 118.443 115.046 3.397
RESID 50 (D): HA 4.331 4.331 4.911 -0.580
RESID 50 (D): C 178.881 178.881 174.506 4.375
RESID 50 (D): CA 57.361 57.361 51.638 5.723
RESID 50 (D): CB 40.975 40.975 43.568 -2.593
RESID 50 (D): H 8.412 8.412 7.508 0.904
RESID 51 (L): N 118.483 118.483 122.015 -3.532
RESID 51 (L): HA 3.986 3.986 4.404 -0.418
RESID 51 (L): C 178.678 178.678 176.551 2.127
RESID 51 (L): CA 58.075 58.075 54.850 3.225
RESID 51 (L): CB 42.422 42.422 42.579 -0.157
RESID 51 (L): H 6.918 6.918 8.298 -1.380
RESID 52 (L): HA 3.876 3.876 4.180 -0.304
RESID 52 (L): C 180.304 180.304 175.170 5.134
RESID 52 (L): CA 58.043 58.043 55.807 2.236
RESID 52 (L): CB 40.890 40.890 42.240 -1.350
RESID 53 (N): N 117.281 117.281 112.552 4.729
RESID 53 (N): HA 4.434 4.434 4.431 0.003
RESID 53 (N): C 177.479 177.479 175.779 1.700
RESID 53 (N): CA 55.288 55.288 52.700 2.588
RESID 53 (N): CB 37.923 37.923 38.161 -0.238
RESID 53 (N): H 8.103 8.103 7.740 0.363
RESID 54 (K): N 118.878 118.878 121.246 -2.368
RESID 54 (K): HA 4.198 4.198 4.221 -0.023
RESID 54 (K): C 177.907 177.907 177.786 0.121
RESID 54 (K): CA 57.932 57.932 59.017 -1.085
RESID 54 (K): CB 32.590 32.590 32.349 0.242
RESID 54 (K): H 7.549 7.549 7.757 -0.208
RESID 55 (L): N 120.666 120.666 119.529 1.137
RESID 55 (L): HA 4.496 4.496 4.332 0.164
RESID 55 (L): C 176.584 176.584 178.245 -1.661
RESID 55 (L): CA 53.840 53.840 56.915 -3.075
RESID 55 (L): H 7.461 7.461 7.677 -0.216
RESID 56 (A): N 124.628 124.628 124.039 0.589
RESID 56 (A): HA 4.374 4.374 4.182 0.192
RESID 56 (A): C 177.003 177.003 179.876 -2.873
RESID 56 (A): CA 52.737 52.737 55.516 -2.779
RESID 56 (A): CB 18.967 18.967 18.342 0.625
RESID 56 (A): H 7.630 7.630 7.962 -0.332
RESID 57 (L): N 119.043 119.043 117.642 1.401
RESID 57 (L): HA 4.348 4.348 4.375 -0.027
RESID 57 (L): C 175.812 175.812 179.736 -3.924
RESID 57 (L): CA 55.147 55.147 54.989 0.158
RESID 57 (L): CB 42.248 42.248 40.877 1.371
RESID 57 (L): H 7.573 7.573 7.546 0.027
RESID 58 (E): N 120.784 120.784 120.111 0.673
RESID 58 (E): HA 4.431 4.431 3.987 0.444
RESID 58 (E): C 176.211 176.211 178.799 -2.588
RESID 58 (E): CA 55.288 55.288 58.879 -3.591
RESID 58 (E): CB 30.453 30.453 28.940 1.513
RESID 58 (E): H 8.292 8.292 7.784 0.508
RESID 59 (L): N 124.198 124.198 118.627 5.571
RESID 59 (L): HA 4.440 4.440 4.030 0.410
RESID 59 (L): C 176.758 176.758 178.704 -1.946
RESID 59 (L): CA 55.124 55.124 55.982 -0.858
RESID 59 (L): CB 42.304 42.304 40.851 1.453
RESID 59 (L): H 8.569 8.569 7.500 1.069
RESID 60 (V): N 122.364 122.364 122.238 0.126
RESID 60 (V): HA 4.429 4.429 3.926 0.503
RESID 60 (V): C 174.215 174.215 178.145 -3.930
RESID 60 (V): CA 59.799 59.799 65.332 -5.533
RESID 60 (V): CB 32.682 32.682 32.263 0.419
RESID 60 (V): H 8.087 8.087 7.656 0.431
RESID 61 (P): N 119.284 119.284 117.418 1.866
RESID 61 (P): HA 4.414 4.414 4.156 0.258
RESID 61 (P): C 178.983 178.983 178.892 0.091
RESID 61 (P): CA 63.324 63.324 65.903 -2.579
RESID 61 (P): CB 32.053 32.053 30.877 1.176
RESID 61 (P): H 8.786 8.786 8.799 -0.013
RESID 62 (R): N 126.605 126.605 120.531 6.074
RESID 62 (R): HA 4.151 4.151 4.080 0.071
RESID 62 (R): C 181.116 181.116 177.393 3.723
RESID 62 (R): CA 57.397 57.397 57.842 -0.445
RESID 62 (R): H 7.951 7.951 7.657 0.294
RESID 63 (I): N 124.898 124.898 121.630 3.268
RESID 63 (I): HA 3.746 3.746 3.852 -0.106
RESID 63 (I): C 178.549 178.549 176.809 1.740
RESID 63 (I): CA 62.724 62.724 61.186 1.538
RESID 63 (I): CB 36.600 36.600 36.429 0.171
RESID 63 (I): H 7.531 7.531 7.262 0.269
RESID 64 (W): N 122.035 122.035 122.036 -0.001
RESID 64 (W): HA 3.448 3.448 3.508 -0.060
RESID 64 (W): C 178.053 178.053 177.384 0.669
RESID 64 (W): CA 60.765 60.765 61.434 -0.669
RESID 64 (W): CB 28.512 28.512 29.020 -0.508
RESID 64 (W): H 8.719 8.719 7.699 1.020
RESID 65 (A): N 119.840 119.840 119.437 0.403
RESID 65 (A): HA 3.586 3.586 3.760 -0.174
RESID 65 (A): C 180.275 180.275 179.355 0.920
RESID 65 (A): CA 54.704 54.704 54.662 0.042
RESID 65 (A): CB 18.102 18.102 17.961 0.141
RESID 65 (A): H 8.518 8.518 7.928 0.590
RESID 66 (S): N 111.793 111.793 114.200 -2.407
RESID 66 (S): HA 4.156 4.156 4.165 -0.009
RESID 66 (S): C 175.194 175.194 175.793 -0.599
RESID 66 (S): CA 60.077 60.077 60.007 0.070
RESID 66 (S): CB 63.332 63.332 62.836 0.496
RESID 66 (S): H 7.435 7.435 7.377 0.058
RESID 67 (A): N 123.331 123.331 122.607 0.724
RESID 67 (A): HA 4.158 4.158 4.161 -0.003
RESID 67 (A): C 177.940 177.940 178.464 -0.524
RESID 67 (A): CA 53.136 53.136 54.191 -1.055
RESID 67 (A): CB 19.077 19.077 18.982 0.095
RESID 67 (A): H 7.367 7.367 7.484 -0.117
RESID 68 (N): N 116.184 116.184 114.649 1.535
RESID 68 (N): HA 4.393 4.393 4.472 -0.079
RESID 68 (N): C 175.253 175.253 175.671 -0.418
RESID 68 (N): CA 53.533 53.533 54.538 -1.005
RESID 68 (N): CB 38.521 38.521 38.700 -0.179
RESID 68 (N): H 7.561 7.561 7.356 0.205
RESID 69 (A): N 123.512 123.512 120.356 3.156
RESID 69 (A): HA 4.110 4.110 4.323 -0.213
RESID 69 (A): C 177.945 177.945 177.089 0.856
RESID 69 (A): CA 53.558 53.558 53.025 0.533
RESID 69 (A): CB 18.899 18.899 18.750 0.148
RESID 69 (A): H 7.717 7.717 7.346 0.371
RESID 70 (D): N 118.059 118.059 117.788 0.271
RESID 70 (D): HA 4.594 4.594 4.601 -0.007
RESID 70 (D): C 176.717 176.717 176.202 0.515
RESID 70 (D): CA 54.541 54.541 53.615 0.926
RESID 70 (D): CB 41.151 41.151 41.798 -0.647
RESID 70 (D): H 8.083 8.083 7.379 0.704
RESID 71 (G): N 108.461 108.461 107.659 0.802
RESID 71 (G): C 174.205 174.205 175.064 -0.859
RESID 71 (G): CA 45.419 45.419 45.904 -0.485
RESID 71 (G): H 7.943 7.943 8.021 -0.078
RESID 72 (E): N 120.519 120.519 120.222 0.297
RESID 72 (E): HA 4.296 4.296 4.061 0.235
RESID 72 (E): C 176.563 176.563 175.736 0.827
RESID 72 (E): CA 56.432 56.432 57.606 -1.174
RESID 72 (E): CB 30.443 30.443 30.341 0.102
RESID 72 (E): H 8.131 8.131 7.950 0.181
RESID 73 (A): N 125.291 125.291 118.473 6.818
RESID 73 (A): HA 4.297 4.297 4.606 -0.309
RESID 73 (A): C 177.768 177.768 175.125 2.643
RESID 73 (A): CA 52.609 52.609 52.140 0.469
RESID 73 (A): CB 19.015 19.015 21.332 -2.317
RESID 73 (A): H 8.251 8.251 7.164 1.087
RESID 74 (Q): N 119.622 119.622 118.468 1.154
RESID 74 (Q): HA 4.409 4.409 4.590 -0.181
RESID 74 (Q): C 176.325 176.325 175.850 0.475
RESID 74 (Q): CA 55.800 55.800 55.779 0.021
RESID 74 (Q): CB 29.411 29.411 30.548 -1.137
RESID 74 (Q): H 8.353 8.353 8.668 -0.315
RESID 75 (T): N 115.042 115.042 112.845 2.197
RESID 75 (T): HA 4.411 4.411 4.553 -0.142
RESID 75 (T): C 174.499 174.499 172.708 1.791
RESID 75 (T): CA 61.662 61.662 61.220 0.442
RESID 75 (T): CB 69.929 69.929 69.790 0.140
RESID 75 (T): H 8.203 8.203 7.496 0.707
RESID 76 (S): N 117.951 117.951 115.994 1.957
RESID 76 (S): HA 4.471 4.471 4.903 -0.432
RESID 76 (S): C 174.494 174.494 173.418 1.076
RESID 76 (S): CA 58.361 58.361 57.886 0.475
RESID 76 (S): CB 63.915 63.915 64.804 -0.889
RESID 76 (S): H 8.351 8.351 8.261 0.090
RESID 77 (Q): N 122.561 122.561 119.729 2.832
RESID 77 (Q): HA 4.405 4.405 4.533 -0.128
RESID 77 (Q): C 175.964 175.964 174.109 1.855
RESID 77 (Q): CA 55.818 55.818 56.578 -0.760
RESID 77 (Q): CB 29.414 29.414 30.651 -1.237
RESID 77 (Q): H 8.451 8.451 8.751 -0.300
RESID 78 (S): N 116.941 116.941 112.014 4.927
RESID 78 (S): HA 4.471 4.471 4.721 -0.250
RESID 78 (S): C 174.388 174.388 172.403 1.985
RESID 78 (S): CA 58.309 58.309 57.762 0.547
RESID 78 (S): CB 64.014 64.014 64.118 -0.104
RESID 78 (S): H 8.362 8.362 7.981 0.381
RESID 79 (D): N 122.491 122.491 121.432 1.059
RESID 79 (D): HA 4.632 4.632 4.793 -0.161
RESID 79 (D): C 176.035 176.035 174.321 1.714
RESID 79 (D): CA 54.279 54.279 54.482 -0.203
RESID 79 (D): CB 41.061 41.061 41.527 -0.466
RESID 79 (D): H 8.372 8.372 8.622 -0.250
RESID 80 (A): N 123.649 123.649 121.451 2.198
RESID 80 (A): HA 4.299 4.299 4.768 -0.469
RESID 80 (A): C 177.238 177.238 176.230 1.008
RESID 80 (A): CA 52.541 52.541 51.197 1.344
RESID 80 (A): CB 19.484 19.484 20.933 -1.449
RESID 80 (A): H 8.141 8.141 7.247 0.894
RESID 81 (E): N 119.246 119.246 118.774 0.472
RESID 81 (E): HA 4.383 4.383 4.075 0.308
RESID 81 (E): C 176.912 176.912 177.048 -0.136
RESID 81 (E): CA 56.000 56.000 58.060 -2.060
RESID 81 (E): CB 31.218 31.218 29.420 1.798
RESID 81 (E): H 8.313 8.313 8.967 -0.654
RESID 82 (G): N 109.355 109.355 106.811 2.544
RESID 82 (G): C 175.179 175.179 174.794 0.385
RESID 82 (G): CA 45.641 45.641 45.097 0.543
RESID 82 (G): H 8.424 8.424 8.238 0.186
RESID 83 (T): N 114.452 114.452 112.813 1.639
RESID 83 (T): HA 4.066 4.066 4.143 -0.077
RESID 83 (T): C 176.124 176.124 175.263 0.861
RESID 83 (T): CA 63.998 63.998 63.950 0.048
RESID 83 (T): CB 69.002 69.002 68.488 0.514
RESID 83 (T): H 8.272 8.272 8.334 -0.062
RESID 84 (E): N 122.854 122.854 118.426 4.428
RESID 84 (E): HA 3.920 3.920 4.500 -0.580
RESID 84 (E): C 177.003 177.003 177.041 -0.038
RESID 84 (E): CA 58.507 58.507 56.903 1.604
RESID 84 (E): CB 28.843 28.843 30.704 -1.861
RESID 84 (E): H 8.680 8.680 8.445 0.235
RESID 85 (A): N 121.628 121.628 124.445 -2.817
RESID 85 (A): HA 3.972 3.972 4.196 -0.224
RESID 85 (A): C 179.960 179.960 178.679 1.281
RESID 85 (A): CA 54.795 54.795 54.559 0.236
RESID 85 (A): CB 18.426 18.426 18.756 -0.330
RESID 85 (A): H 7.790 7.790 8.135 -0.345
RESID 86 (V): N 118.470 118.470 118.298 0.172
RESID 86 (V): HA 3.707 3.707 3.844 -0.137
RESID 86 (V): C 177.659 177.659 176.161 1.498
RESID 86 (V): CA 65.410 65.410 64.974 0.436
RESID 86 (V): CB 31.753 31.753 31.236 0.517
RESID 86 (V): H 7.721 7.721 8.067 -0.346
RESID 87 (A): N 122.747 122.747 118.554 4.193
RESID 87 (A): HA 3.999 3.999 4.410 -0.411
RESID 87 (A): C 179.414 179.414 177.628 1.786
RESID 87 (A): CA 55.075 55.075 53.400 1.675
RESID 87 (A): CB 18.109 18.109 18.936 -0.827
RESID 87 (A): H 7.864 7.864 7.336 0.528
RESID 88 (R): N 116.481 116.481 115.137 1.344
RESID 88 (R): HA 4.022 4.022 4.461 -0.439
RESID 88 (R): C 178.564 178.564 177.460 1.104
RESID 88 (R): CA 58.902 58.902 56.492 2.410
RESID 88 (R): CB 30.143 30.143 30.325 -0.182
RESID 88 (R): H 8.294 8.294 7.523 0.771
RESID 89 (A): N 121.255 121.255 122.326 -1.071
RESID 89 (A): HA 4.159 4.159 4.177 -0.018
RESID 89 (A): C 179.693 179.693 177.444 2.249
RESID 89 (A): CA 54.490 54.490 54.071 0.419
RESID 89 (A): CB 18.279 18.279 18.724 -0.445
RESID 89 (A): H 7.863 7.863 8.400 -0.537
RESID 90 (R): N 116.570 116.570 113.865 2.705
RESID 90 (R): HA 4.152 4.152 4.343 -0.191
RESID 90 (R): C 178.476 178.476 174.985 3.491
RESID 90 (R): CA 58.249 58.249 56.693 1.556
RESID 90 (R): CB 29.557 29.557 31.689 -2.132
RESID 90 (R): H 7.869 7.869 8.014 -0.145
RESID 91 (L): N 118.295 118.295 117.130 1.165
RESID 91 (L): HA 4.213 4.213 4.668 -0.455
RESID 91 (L): C 179.399 179.399 176.872 2.527
RESID 91 (L): CA 57.384 57.384 53.943 3.441
RESID 91 (L): CB 42.139 42.139 42.169 -0.030
RESID 91 (L): H 8.051 8.051 7.775 0.276
RESID 92 (A): N 120.491 120.491 123.215 -2.724
RESID 92 (A): HA 4.088 4.088 4.126 -0.038
RESID 92 (A): C 178.190 178.190 178.119 0.071
RESID 92 (A): CA 54.269 54.269 54.477 -0.208
RESID 92 (A): CB 18.855 18.855 18.370 0.485
RESID 92 (A): H 7.931 7.931 8.406 -0.475
RESID 93 (R): N 114.593 114.593 116.412 -1.819
RESID 93 (R): HA 4.304 4.304 4.562 -0.258
RESID 93 (R): CA 56.024 56.024 55.287 0.737
RESID 93 (R): CB 30.506 30.506 30.700 -0.194
RESID 93 (R): H 7.448 7.448 7.875 -0.427
RESID 94 (M): N 118.509 118.509 120.438 -1.929
RESID 94 (M): HA 4.553 4.553 4.553 -0.000
RESID 94 (M): C 176.559 176.559 176.582 -0.023
RESID 94 (M): CA 55.393 55.393 56.475 -1.082
RESID 94 (M): CB 34.235 34.235 33.606 0.629
RESID 94 (M): H 7.392 7.392 7.698 -0.306
RESID 95 (T): N 114.581 114.581 122.336 -7.755
RESID 95 (T): HA 4.539 4.539 4.547 -0.008
RESID 95 (T): C 173.772 173.772 174.462 -0.690
RESID 95 (T): CA 60.392 60.392 61.457 -1.065
RESID 95 (T): CB 68.067 68.067 68.854 -0.787
RESID 95 (T): H 8.707 8.707 8.676 0.031
RESID 96 (P): HA 4.588 4.588 4.399 0.189
RESID 96 (P): CA 66.116 66.116 65.191 0.925
RESID 96 (P): CB 32.251 32.251 31.947 0.304
RESID 97 (L): N 117.653 117.653 119.635 -1.982
RESID 97 (L): HA 4.179 4.179 4.275 -0.096
RESID 97 (L): C 178.696 178.696 178.092 0.604
RESID 97 (L): CA 58.228 58.228 57.413 0.815
RESID 97 (L): CB 42.118 42.118 41.341 0.777
RESID 97 (L): H 8.446 8.446 8.150 0.296
RESID 98 (S): N 115.237 115.237 115.167 0.070
RESID 98 (S): HA 4.063 4.063 4.139 -0.076
RESID 98 (S): C 177.476 177.476 176.613 0.863
RESID 98 (S): CA 62.594 62.594 61.384 1.210
RESID 98 (S): CB 62.761 62.761 62.799 -0.038
RESID 98 (S): H 7.606 7.606 7.580 0.026
RESID 100 (Q): N 116.092 116.092 119.182 -3.090
RESID 100 (Q): HA 3.894 3.894 4.080 -0.186
RESID 100 (Q): C 177.312 177.312 178.030 -0.718
RESID 100 (Q): CA 59.961 59.961 58.265 1.696
RESID 100 (Q): CB 30.287 30.287 28.575 1.712
RESID 100 (Q): H 8.114 8.114 7.755 0.359
RESID 101 (A): N 119.600 119.600 122.634 -3.034
RESID 101 (A): HA 3.717 3.717 4.046 -0.329
RESID 101 (A): C 179.839 179.839 179.172 0.667
RESID 101 (A): CA 56.245 56.245 54.884 1.361
RESID 101 (A): CB 19.015 19.015 18.494 0.521
RESID 101 (A): H 8.219 8.219 7.384 0.835
RESID 102 (L): N 118.335 118.335 119.961 -1.626
RESID 102 (L): HA 3.992 3.992 4.115 -0.123
RESID 102 (L): C 177.775 177.775 179.329 -1.554
RESID 102 (L): CA 58.090 58.090 57.808 0.282
RESID 102 (L): CB 41.880 41.880 41.397 0.483
RESID 102 (L): H 8.467 8.467 7.891 0.576
RESID 103 (L): N 116.545 116.545 116.197 0.348
RESID 103 (L): HA 4.022 4.022 4.197 -0.175
RESID 103 (L): C 180.134 180.134 178.713 1.421
RESID 103 (L): CA 58.211 58.211 57.557 0.654
RESID 103 (L): CB 42.174 42.174 41.129 1.046
RESID 103 (L): H 8.661 8.661 7.498 1.163
RESID 104 (L): N 117.610 117.610 117.851 -0.241
RESID 104 (L): HA 3.895 3.895 4.497 -0.602
RESID 104 (L): C 177.169 177.169 177.297 -0.128
RESID 104 (L): CA 57.934 57.934 56.440 1.494
RESID 104 (L): CB 42.610 42.610 41.875 0.735
RESID 104 (L): H 9.043 9.043 7.443 1.600
RESID 105 (T): N 105.604 105.604 106.724 -1.120
RESID 105 (T): HA 4.932 4.932 4.609 0.323
RESID 105 (T): C 176.239 176.239 174.621 1.618
RESID 105 (T): CA 61.398 61.398 62.169 -0.771
RESID 105 (T): CB 69.252 69.252 69.551 -0.299
RESID 105 (T): H 7.253 7.253 7.707 -0.454
RESID 106 (A): N 124.411 124.411 122.708 1.703
RESID 106 (A): HA 4.268 4.268 4.730 -0.462
RESID 106 (A): C 177.922 177.922 177.083 0.839
RESID 106 (A): CA 54.531 54.531 52.823 1.708
RESID 106 (A): CB 18.565 18.565 20.105 -1.540
RESID 106 (A): H 8.555 8.555 8.129 0.426
RESID 107 (M): N 114.098 114.098 116.774 -2.676
RESID 107 (M): HA 4.277 4.277 4.510 -0.233
RESID 107 (M): C 177.201 177.201 176.176 1.025
RESID 107 (M): CA 58.804 58.804 56.274 2.530
RESID 107 (M): CB 34.074 34.074 34.036 0.038
RESID 107 (M): H 7.167 7.167 7.917 -0.750
RESID 108 (E): N 112.646 112.646 118.877 -6.231
RESID 108 (E): HA 3.882 3.882 4.312 -0.430
RESID 108 (E): C 177.508 177.508 176.368 1.140
RESID 108 (E): CA 56.268 56.268 56.001 0.267
RESID 108 (E): CB 30.219 30.219 30.687 -0.468
RESID 108 (E): H 8.292 8.292 8.081 0.211
RESID 109 (G): N 104.766 104.766 108.614 -3.848
RESID 109 (G): CA 46.196 46.196 45.935 0.261
RESID 109 (G): H 6.709 6.709 8.312 -1.603
RESID 110 (F): N 119.474 119.474 118.795 0.679
RESID 110 (F): HA 4.531 4.531 4.271 0.260
RESID 110 (F): C 176.324 176.324 176.493 -0.169
RESID 110 (F): CA 59.275 59.275 58.967 0.309
RESID 110 (F): CB 38.296 38.296 39.333 -1.036
RESID 110 (F): H 8.304 8.304 7.508 0.796
RESID 111 (S): N 118.645 118.645 117.976 0.669
RESID 111 (S): HA 4.524 4.524 4.632 -0.108
RESID 111 (S): CA 55.986 55.986 55.978 0.008
RESID 111 (S): CB 62.544 62.544 64.219 -1.675
RESID 111 (S): H 9.382 9.382 8.665 0.717
RESID 112 (P): HA 3.998 3.998 4.384 -0.386
RESID 112 (P): CA 66.492 66.492 64.752 1.740
RESID 112 (P): CB 31.558 31.558 31.811 -0.253
RESID 113 (E): N 115.662 115.662 118.497 -2.835
RESID 113 (E): HA 4.083 4.083 4.156 -0.073
RESID 113 (E): C 179.203 179.203 178.484 0.719
RESID 113 (E): CA 59.923 59.923 59.216 0.707
RESID 113 (E): CB 28.823 28.823 29.365 -0.542
RESID 113 (E): H 8.779 8.779 7.776 1.003
RESID 114 (D): N 123.512 123.512 120.051 3.461
RESID 114 (D): HA 4.423 4.423 4.540 -0.117
RESID 114 (D): CA 56.877 56.877 56.811 0.066
RESID 114 (D): CB 40.109 40.109 40.490 -0.381
RESID 114 (D): H 7.846 7.846 7.549 0.297
RESID 115 (A): N 121.791 121.791 121.368 0.423
RESID 115 (A): HA 3.646 3.646 3.960 -0.314
RESID 115 (A): C 178.162 178.162 178.438 -0.276
RESID 115 (A): CA 55.078 55.078 54.366 0.712
RESID 115 (A): CB 17.851 17.851 18.586 -0.735
RESID 115 (A): H 8.922 8.922 8.255 0.667
RESID 116 (A): N 120.275 120.275 119.695 0.580
RESID 116 (A): HA 3.610 3.610 4.145 -0.535
RESID 116 (A): C 179.685 179.685 178.621 1.064
RESID 116 (A): CA 55.636 55.636 54.096 1.540
RESID 116 (A): CB 18.007 18.007 19.201 -1.194
RESID 116 (A): H 8.399 8.399 7.494 0.905
RESID 117 (Y): N 118.295 118.295 120.054 -1.759
RESID 117 (Y): HA 4.186 4.186 4.303 -0.117
RESID 117 (Y): C 177.179 177.179 176.507 0.672
RESID 117 (Y): CA 59.929 59.929 60.908 -0.979
RESID 117 (Y): CB 37.733 37.733 38.788 -1.055
RESID 117 (Y): H 7.168 7.168 7.698 -0.530
RESID 118 (L): N 117.458 117.458 115.318 2.140
RESID 118 (L): HA 3.589 3.589 4.140 -0.551
RESID 118 (L): C 178.388 178.388 176.764 1.624
RESID 118 (L): CA 57.680 57.680 55.286 2.394
RESID 118 (L): CB 42.281 42.281 42.256 0.025
RESID 118 (L): H 7.595 7.595 7.494 0.101
RESID 119 (I): N 111.908 111.908 112.666 -0.758
RESID 119 (I): HA 4.159 4.159 4.422 -0.263
RESID 119 (I): C 174.157 174.157 175.382 -1.225
RESID 119 (I): CA 61.204 61.204 60.399 0.805
RESID 119 (I): CB 38.122 38.122 39.425 -1.303
RESID 119 (I): H 7.964 7.964 7.243 0.721
RESID 120 (E): N 118.108 118.108 117.954 0.154
RESID 120 (E): HA 3.791 3.791 4.010 -0.219
RESID 120 (E): C 175.575 175.575 174.989 0.586
RESID 120 (E): CA 57.315 57.315 57.270 0.044
RESID 120 (E): CB 26.716 26.716 26.507 0.209
RESID 120 (E): H 7.710 7.710 8.247 -0.537
RESID 121 (V): N 110.769 110.769 113.984 -3.215
RESID 121 (V): HA 4.674 4.674 4.425 0.249
RESID 121 (V): C 174.543 174.543 174.748 -0.205
RESID 121 (V): CA 58.523 58.523 59.475 -0.952
RESID 121 (V): CB 34.907 34.907 35.112 -0.205
RESID 121 (V): H 7.638 7.638 7.805 -0.167
RESID 122 (D): N 118.514 118.514 119.066 -0.552
RESID 122 (D): HA 4.715 4.715 4.861 -0.146
RESID 122 (D): C 178.242 178.242 177.494 0.748
RESID 122 (D): CA 54.115 54.115 53.916 0.199
RESID 122 (D): CB 42.831 42.831 43.347 -0.516
RESID 122 (D): H 8.439 8.439 9.005 -0.566
RESID 123 (T): N 118.509 118.509 118.217 0.292
RESID 123 (T): HA 3.587 3.587 4.030 -0.443
RESID 123 (T): C 176.517 176.517 176.439 0.078
RESID 123 (T): CA 67.116 67.116 65.652 1.464
RESID 123 (T): CB 68.163 68.163 68.956 -0.793
RESID 123 (T): H 8.475 8.475 8.409 0.066
RESID 124 (S): N 115.600 115.600 115.865 -0.265
RESID 124 (S): HA 4.191 4.191 4.463 -0.272
RESID 124 (S): C 176.250 176.250 176.417 -0.167
RESID 124 (S): CA 61.223 61.223 60.201 1.022
RESID 124 (S): CB 62.415 62.415 62.967 -0.552
RESID 124 (S): H 8.469 8.469 8.651 -0.182
RESID 125 (E): N 122.460 122.460 122.292 0.168
RESID 125 (E): HA 4.258 4.258 4.109 0.149
RESID 125 (E): C 178.344 178.344 178.580 -0.236
RESID 125 (E): CA 58.119 58.119 59.200 -1.081
RESID 125 (E): CB 29.569 29.569 29.690 -0.121
RESID 125 (E): H 7.658 7.658 7.466 0.192
RESID 126 (V): N 119.223 119.223 119.266 -0.043
RESID 126 (V): HA 3.328 3.328 3.664 -0.336
RESID 126 (V): C 177.025 177.025 177.957 -0.932
RESID 126 (V): CA 67.909 67.909 66.181 1.728
RESID 126 (V): CB 31.310 31.310 30.940 0.370
RESID 126 (V): H 7.615 7.615 7.610 0.005
RESID 127 (E): N 116.926 116.926 119.369 -2.443
RESID 127 (E): HA 4.002 4.002 3.962 0.040
RESID 127 (E): C 179.487 179.487 179.114 0.373
RESID 127 (E): CA 59.853 59.853 60.157 -0.304
RESID 127 (E): CB 29.248 29.248 29.353 -0.105
RESID 127 (E): H 7.890 7.890 7.662 0.228
RESID 128 (T): N 116.864 116.864 116.359 0.505
RESID 128 (T): HA 3.939 3.939 4.203 -0.264
RESID 128 (T): C 176.124 176.124 176.326 -0.202
RESID 128 (T): CA 66.483 66.483 66.410 0.073
RESID 128 (T): CB 68.625 68.625 68.706 -0.080
RESID 128 (T): H 7.698 7.698 7.539 0.159
RESID 129 (L): N 122.842 122.842 122.105 0.737
RESID 129 (L): HA 4.022 4.022 4.125 -0.103
RESID 129 (L): CA 57.996 57.996 58.242 -0.246
RESID 129 (L): CB 42.173 42.173 41.618 0.555
RESID 129 (L): H 8.439 8.439 8.145 0.294
RESID 130 (V): N 119.665 119.665 114.505 5.160
RESID 130 (V): HA 3.473 3.473 3.773 -0.300
RESID 130 (V): C 177.491 177.491 177.686 -0.195
RESID 130 (V): CA 67.591 67.591 66.332 1.259
RESID 130 (V): CB 31.490 31.490 31.322 0.168
RESID 130 (V): H 8.448 8.448 8.312 0.136
RESID 131 (T): N 116.355 116.355 117.776 -1.421
RESID 131 (T): HA 3.839 3.839 4.046 -0.207
RESID 131 (T): CA 67.282 67.282 67.493 -0.211
RESID 131 (T): CB 68.490 68.490 68.510 -0.020
RESID 131 (T): H 8.180 8.180 7.637 0.543
RESID 132 (E): N 121.882 121.882 120.218 1.664
RESID 132 (E): HA 4.086 4.086 4.243 -0.157
RESID 132 (E): C 177.003 177.003 178.392 -1.389
RESID 132 (E): CA 59.452 59.452 58.430 1.022
RESID 132 (E): CB 29.247 29.247 29.222 0.025
RESID 132 (E): H 8.317 8.317 8.191 0.126
RESID 133 (A): N 123.361 123.361 122.643 0.718
RESID 133 (A): HA 4.179 4.179 4.149 0.030
RESID 133 (A): C 180.131 180.131 179.473 0.658
RESID 133 (A): CA 55.354 55.354 55.073 0.281
RESID 133 (A): CB 19.886 19.886 18.678 1.208
RESID 133 (A): H 8.125 8.125 7.583 0.542
RESID 134 (L): N 116.750 116.750 116.333 0.417
RESID 134 (L): HA 3.998 3.998 4.079 -0.081
RESID 134 (L): C 179.663 179.663 178.437 1.226
RESID 134 (L): CA 57.583 57.583 57.786 -0.203
RESID 134 (L): CB 41.334 41.334 40.837 0.497
RESID 134 (L): H 8.497 8.497 8.004 0.493
RESID 135 (A): N 122.299 122.299 121.625 0.674
RESID 135 (A): HA 4.207 4.207 4.089 0.118
RESID 135 (A): C 180.454 180.454 179.452 1.002
RESID 135 (A): CA 54.831 54.831 54.814 0.017
RESID 135 (A): CB 17.922 17.922 18.342 -0.420
RESID 135 (A): H 8.027 8.027 7.656 0.371
RESID 136 (E): N 119.193 119.193 117.970 1.223
RESID 136 (E): HA 4.184 4.184 4.193 -0.009
RESID 136 (E): C 179.003 179.003 178.399 0.604
RESID 136 (E): CA 58.546 58.546 58.278 0.268
RESID 136 (E): CB 29.330 29.330 29.538 -0.208
RESID 136 (E): H 7.943 7.943 7.565 0.378
RESID 137 (I): N 119.392 119.392 120.574 -1.182
RESID 137 (I): HA 3.712 3.712 3.770 -0.058
RESID 137 (I): C 177.681 177.681 177.733 -0.052
RESID 137 (I): CA 64.879 64.879 63.281 1.598
RESID 137 (I): CB 37.929 37.929 37.832 0.097
RESID 137 (I): H 7.908 7.908 7.594 0.314
RESID 139 (K): N 119.181 119.181 117.276 1.905
RESID 139 (K): HA 4.028 4.028 4.085 -0.057
RESID 139 (K): C 178.523 178.523 177.375 1.148
RESID 139 (K): CA 58.839 58.839 58.082 0.757
RESID 139 (K): CB 32.704 32.704 32.826 -0.122
RESID 139 (K): H 7.849 7.849 7.673 0.176
RESID 140 (Q): N 118.425 118.425 112.331 6.094
RESID 140 (Q): HA 4.223 4.223 4.482 -0.259
RESID 140 (Q): C 176.396 176.396 176.490 -0.094
RESID 140 (Q): CA 57.173 57.173 56.137 1.036
RESID 140 (Q): CB 29.214 29.214 30.809 -1.595
RESID 140 (Q): H 8.051 8.051 7.619 0.432
RESID 141 (T): N 114.618 114.618 113.713 0.905
RESID 141 (T): HA 4.102 4.102 3.757 0.345
RESID 141 (T): C 175.531 175.531 173.159 2.372
RESID 141 (T): CA 64.179 64.179 64.888 -0.709
RESID 141 (T): CB 69.315 69.315 68.300 1.015
RESID 141 (T): H 8.129 8.129 8.455 -0.326
RESID 142 (R): N 121.998 121.998 117.929 4.069
RESID 142 (R): HA 4.210 4.210 4.516 -0.306
RESID 142 (R): C 176.918 176.918 173.938 2.980
RESID 142 (R): CA 57.224 57.224 54.391 2.833
RESID 142 (R): CB 30.317 30.317 32.759 -2.442
RESID 142 (R): H 8.087 8.087 7.451 0.636
RESID 143 (A): N 122.684 122.684 123.037 -0.353
RESID 143 (A): HA 4.207 4.207 4.677 -0.470
RESID 143 (A): C 178.376 178.376 176.166 2.210
RESID 143 (A): CA 53.303 53.303 52.296 1.007
RESID 143 (A): CB 18.612 18.612 20.497 -1.885
RESID 143 (A): H 7.923 7.923 8.395 -0.472
RESID 144 (L): N 119.264 119.264 116.843 2.421
RESID 144 (L): HA 4.234 4.234 4.764 -0.530
RESID 144 (L): C 177.683 177.683 176.140 1.543
RESID 144 (L): CA 55.597 55.597 53.902 1.695
RESID 144 (L): CB 42.169 42.169 43.553 -1.384
RESID 144 (L): H 7.876 7.876 7.362 0.514
RESID 145 (E): N 119.841 119.841 118.690 1.151
RESID 145 (E): HA 4.213 4.213 4.045 0.168
RESID 145 (E): C 176.378 176.378 175.590 0.788
RESID 145 (E): CA 56.713 56.713 56.838 -0.125
RESID 145 (E): CB 30.119 30.119 29.182 0.937
RESID 145 (E): H 8.010 8.010 8.569 -0.559
RESID 146 (L): N 121.776 121.776 119.288 2.488
RESID 146 (L): HA 4.297 4.297 4.264 0.033
RESID 146 (L): C 176.918 176.918 176.679 0.239
RESID 146 (L): CA 55.151 55.151 56.245 -1.094
RESID 146 (L): CB 42.301 42.301 42.527 -0.226
RESID 146 (L): H 7.962 7.962 7.805 0.157
RESID 147 (V): N 121.369 121.369 116.524 4.845
RESID 147 (V): HA 4.353 4.353 4.546 -0.193
RESID 147 (V): C 174.160 174.160 174.269 -0.109
RESID 147 (V): CA 59.838 59.838 58.724 1.114
RESID 147 (V): CB 32.598 32.598 32.239 0.359
RESID 147 (V): H 7.815 7.815 8.078 -0.263
RESID 148 (P): HA 4.376 4.376 4.571 -0.195
RESID 148 (P): CA 63.103 63.103 62.768 0.335
RESID 148 (P): CB 32.014 32.014 32.213 -0.199
RESID 149 (R): N 121.846 121.846 118.376 3.470
RESID 149 (R): HA 4.378 4.378 4.052 0.326
RESID 149 (R): C 176.995 176.995 175.292 1.703
RESID 149 (R): CA 56.347 56.347 56.772 -0.425
RESID 149 (R): CB 30.784 30.784 29.374 1.410
RESID 149 (R): H 8.445 8.445 8.264 0.181
RESID 150 (G): N 109.882 109.882 106.948 2.934
RESID 150 (G): C 174.014 174.014 173.808 0.206
RESID 150 (G): CA 45.088 45.088 44.472 0.616
RESID 150 (G): H 8.439 8.439 8.399 0.040
RESID 151 (S): N 115.455 115.455 115.763 -0.308
RESID 151 (S): HA 4.454 4.454 4.591 -0.137
RESID 151 (S): C 174.617 174.617 174.506 0.111
RESID 151 (S): CA 58.269 58.269 58.480 -0.211
RESID 151 (S): CB 63.863 63.863 64.004 -0.141
RESID 151 (S): H 8.149 8.149 8.481 -0.332
RESID 152 (H): N 121.149 121.149 113.660 7.489
RESID 152 (H): HA 4.065 4.065 4.878 -0.813
RESID 152 (H): C 175.965 175.965 174.243 1.722
RESID 152 (H): CA 62.285 62.285 55.732 6.553
RESID 152 (H): CB 32.655 32.655 29.732 2.923
RESID 152 (H): H 8.099 8.099 8.793 -0.694
RESID 153 (H): N 123.763 123.763 118.093 5.670
RESID 153 (H): HA 4.524 4.524 4.816 -0.292
RESID 153 (H): C 176.028 176.028 173.634 2.394
RESID 153 (H): CA 56.388 56.388 55.167 1.221
RESID 153 (H): CB 30.514 30.514 30.697 -0.183
RESID 153 (H): H 8.348 8.348 7.853 0.495
N HA C CA CB H
RESID 4 (L): 6.296 0.495 ----- -3.359 ----- 0.375
RESID 5 (P): -0.670 -0.007 2.136 -1.071 0.254 -0.173
RESID 6 (G): 3.063 -0.336 -1.207 0.214 -1.284 0.705
RESID 7 (N): 0.377 -0.113 -1.351 -1.405 -0.032 -0.220
RESID 8 (K): 1.681 -0.279 0.463 -3.960 2.559 0.357
RESID 9 (D): ----- 0.106 1.143 -1.160 0.879 -----
RESID 10 (K): 7.350 -0.329 0.202 1.806 -2.061 0.508
RESID 11 (K): -1.667 -0.106 0.478 -4.239 1.898 0.701
RESID 12 (A): ----- -0.112 -0.612 -0.597 0.693 -----
RESID 13 (S): 0.178 0.134 -1.220 -2.709 0.928 0.328
RESID 14 (L): 3.363 0.202 1.417 0.988 0.344 0.453
RESID 15 (K): 4.661 0.087 -2.434 -1.223 0.007 0.200
RESID 16 (K): 2.191 -0.372 -0.753 -3.105 0.893 0.475
RESID 17 (S): 11.569 -0.369 -2.627 -1.264 0.124 0.820
RESID 18 (P): -7.251 0.358 0.382 -1.178 ----- 1.218
RESID 19 (A): 1.834 0.117 0.002 -1.436 0.537 0.848
RESID 20 (K): 4.264 -0.567 0.307 0.172 -1.000 0.344
RESID 21 (V): 5.451 -0.096 -1.055 -1.554 1.409 0.782
RESID 22 (Q): 7.592 -0.253 -0.771 0.388 0.280 0.587
RESID 23 (S): 0.960 0.214 2.014 -0.630 ----- -0.112
RESID 24 (K): 4.286 -0.330 0.602 2.281 -0.697 1.174
RESID 25 (D): -7.999 0.083 -1.112 -1.708 0.186 -1.251
RESID 26 (R): 0.078 0.112 -1.890 -2.036 -0.027 0.298
RESID 27 (D): 0.897 0.410 -0.877 -1.761 0.589 0.589
RESID 28 (M): 4.194 0.142 1.119 -0.069 ----- 0.603
RESID 29 (G): -2.831 -0.165 -1.136 -0.005 -1.427 0.477
RESID 30 (A): 1.610 -0.190 0.565 0.994 0.078 0.588
RESID 31 (A): -0.279 0.091 1.187 1.387 0.276 0.411
RESID 32 (L): -2.068 -0.111 -0.407 -1.941 0.015 0.417
RESID 33 (R): -3.076 -0.327 1.894 2.560 0.334 0.788
RESID 34 (S): -1.196 -0.176 0.062 0.392 0.457 -0.370
RESID 35 (A): 0.227 -0.084 0.374 -1.505 -0.980 -0.134
RESID 36 (Y): -7.949 -0.620 -2.229 -2.796 0.396 -0.525
RESID 37 (Q): 1.162 0.067 0.479 0.575 -0.223 -0.671
RESID 38 (K): -0.216 -0.281 1.703 1.142 -0.711 0.810
RESID 39 (T): 3.646 -0.627 -0.749 4.677 -1.124 -0.136
RESID 40 (I): -9.036 -0.041 0.075 -3.003 -1.447 -0.611
RESID 41 (E): 0.893 -0.447 1.380 -0.164 0.151 -1.073
RESID 42 (E): 0.908 -0.594 2.808 0.203 1.561 -0.844
RESID 43 (Q): ----- -0.192 -0.055 -1.100 0.082 -----
RESID 44 (V): 8.431 -0.107 -3.252 -2.449 0.371 0.137
RESID 45 (P): -0.427 -0.091 0.886 -0.230 0.476 0.261
RESID 46 (D): 4.252 -0.940 4.466 8.465 -1.460 1.350
RESID 47 (E): ----- -0.439 4.053 3.107 -2.692 -----
RESID 48 (M): -1.248 -0.530 1.370 4.284 -0.827 -1.077
RESID 49 (L): -0.791 -0.412 2.935 1.777 -1.988 -0.500
RESID 50 (D): 3.397 -0.580 4.375 5.723 -2.593 0.904
RESID 51 (L): -3.532 -0.418 2.127 3.225 -0.157 -1.380
RESID 52 (L): ----- -0.304 5.134 2.236 -1.350 -----
RESID 53 (N): 4.729 0.003 1.700 2.588 -0.238 0.363
RESID 54 (K): -2.368 -0.023 0.121 -1.085 0.242 -0.208
RESID 55 (L): 1.137 0.164 -1.661 -3.075 ----- -0.216
RESID 56 (A): 0.589 0.192 -2.873 -2.779 0.625 -0.332
RESID 57 (L): 1.401 -0.027 -3.924 0.158 1.371 0.027
RESID 58 (E): 0.673 0.444 -2.588 -3.591 1.513 0.508
RESID 59 (L): 5.571 0.410 -1.946 -0.858 1.453 1.069
RESID 60 (V): 0.126 0.503 -3.930 -5.533 0.419 0.431
RESID 61 (P): 1.866 0.258 0.091 -2.579 1.176 -0.013
RESID 62 (R): 6.074 0.071 3.723 -0.445 ----- 0.294
RESID 63 (I): 3.268 -0.106 1.740 1.538 0.171 0.269
RESID 64 (W): -0.001 -0.060 0.669 -0.669 -0.508 1.020
RESID 65 (A): 0.403 -0.174 0.920 0.042 0.141 0.590
RESID 66 (S): -2.407 -0.009 -0.599 0.070 0.496 0.058
RESID 67 (A): 0.724 -0.003 -0.524 -1.055 0.095 -0.117
RESID 68 (N): 1.535 -0.079 -0.418 -1.005 -0.179 0.205
RESID 69 (A): 3.156 -0.213 0.856 0.533 0.148 0.371
RESID 70 (D): 0.271 -0.007 0.515 0.926 -0.647 0.704
RESID 71 (G): 0.802 ----- -0.859 -0.485 ----- -0.078
RESID 72 (E): 0.297 0.235 0.827 -1.174 0.102 0.181
RESID 73 (A): 6.818 -0.309 2.643 0.469 -2.317 1.087
RESID 74 (Q): 1.154 -0.181 0.475 0.021 -1.137 -0.315
RESID 75 (T): 2.197 -0.142 1.791 0.442 0.140 0.707
RESID 76 (S): 1.957 -0.432 1.076 0.475 -0.889 0.090
RESID 77 (Q): 2.832 -0.128 1.855 -0.760 -1.237 -0.300
RESID 78 (S): 4.927 -0.250 1.985 0.547 -0.104 0.381
RESID 79 (D): 1.059 -0.161 1.714 -0.203 -0.466 -0.250
RESID 80 (A): 2.198 -0.469 1.008 1.344 -1.449 0.894
RESID 81 (E): 0.472 0.308 -0.136 -2.060 1.798 -0.654
RESID 82 (G): 2.544 ----- 0.385 0.543 ----- 0.186
RESID 83 (T): 1.639 -0.077 0.861 0.048 0.514 -0.062
RESID 84 (E): 4.428 -0.580 -0.038 1.604 -1.861 0.235
RESID 85 (A): -2.817 -0.224 1.281 0.236 -0.330 -0.345
RESID 86 (V): 0.172 -0.137 1.498 0.436 0.517 -0.346
RESID 87 (A): 4.193 -0.411 1.786 1.675 -0.827 0.528
RESID 88 (R): 1.344 -0.439 1.104 2.410 -0.182 0.771
RESID 89 (A): -1.071 -0.018 2.249 0.419 -0.445 -0.537
RESID 90 (R): 2.705 -0.191 3.491 1.556 -2.132 -0.145
RESID 91 (L): 1.165 -0.455 2.527 3.441 -0.030 0.276
RESID 92 (A): -2.724 -0.038 0.071 -0.208 0.485 -0.475
RESID 93 (R): -1.819 -0.258 ----- 0.737 -0.194 -0.427
RESID 94 (M): -1.929 -0.000 -0.023 -1.082 0.629 -0.306
RESID 95 (T): -7.755 -0.008 -0.690 -1.065 -0.787 0.031
RESID 96 (P): ----- 0.189 ----- 0.925 0.304 -----
RESID 97 (L): -1.982 -0.096 0.604 0.815 0.777 0.296
RESID 98 (S): 0.070 -0.076 0.863 1.210 -0.038 0.026
RESID 100 (Q): -3.090 -0.186 -0.718 1.696 1.712 0.359
RESID 101 (A): -3.034 -0.329 0.667 1.361 0.521 0.835
RESID 102 (L): -1.626 -0.123 -1.554 0.282 0.483 0.576
RESID 103 (L): 0.348 -0.175 1.421 0.654 1.046 1.163
RESID 104 (L): -0.241 -0.602 -0.128 1.494 0.735 1.600
RESID 105 (T): -1.120 0.323 1.618 -0.771 -0.299 -0.454
RESID 106 (A): 1.703 -0.462 0.839 1.708 -1.540 0.426
RESID 107 (M): -2.676 -0.233 1.025 2.530 0.038 -0.750
RESID 108 (E): -6.231 -0.430 1.140 0.267 -0.468 0.211
RESID 109 (G): -3.848 ----- ----- 0.261 ----- -1.603
RESID 110 (F): 0.679 0.260 -0.169 0.309 -1.036 0.796
RESID 111 (S): 0.669 -0.108 ----- 0.008 -1.675 0.717
RESID 112 (P): ----- -0.386 ----- 1.740 -0.253 -----
RESID 113 (E): -2.835 -0.073 0.719 0.707 -0.542 1.003
RESID 114 (D): 3.461 -0.117 ----- 0.066 -0.381 0.297
RESID 115 (A): 0.423 -0.314 -0.276 0.712 -0.735 0.667
RESID 116 (A): 0.580 -0.535 1.064 1.540 -1.194 0.905
RESID 117 (Y): -1.759 -0.117 0.672 -0.979 -1.055 -0.530
RESID 118 (L): 2.140 -0.551 1.624 2.394 0.025 0.101
RESID 119 (I): -0.758 -0.263 -1.225 0.805 -1.303 0.721
RESID 120 (E): 0.154 -0.219 0.586 0.044 0.209 -0.537
RESID 121 (V): -3.215 0.249 -0.205 -0.952 -0.205 -0.167
RESID 122 (D): -0.552 -0.146 0.748 0.199 -0.516 -0.566
RESID 123 (T): 0.292 -0.443 0.078 1.464 -0.793 0.066
RESID 124 (S): -0.265 -0.272 -0.167 1.022 -0.552 -0.182
RESID 125 (E): 0.168 0.149 -0.236 -1.081 -0.121 0.192
RESID 126 (V): -0.043 -0.336 -0.932 1.728 0.370 0.005
RESID 127 (E): -2.443 0.040 0.373 -0.304 -0.105 0.228
RESID 128 (T): 0.505 -0.264 -0.202 0.073 -0.080 0.159
RESID 129 (L): 0.737 -0.103 ----- -0.246 0.555 0.294
RESID 130 (V): 5.160 -0.300 -0.195 1.259 0.168 0.136
RESID 131 (T): -1.421 -0.207 ----- -0.211 -0.020 0.543
RESID 132 (E): 1.664 -0.157 -1.389 1.022 0.025 0.126
RESID 133 (A): 0.718 0.030 0.658 0.281 1.208 0.542
RESID 134 (L): 0.417 -0.081 1.226 -0.203 0.497 0.493
RESID 135 (A): 0.674 0.118 1.002 0.017 -0.420 0.371
RESID 136 (E): 1.223 -0.009 0.604 0.268 -0.208 0.378
RESID 137 (I): -1.182 -0.058 -0.052 1.598 0.097 0.314
RESID 139 (K): 1.905 -0.057 1.148 0.757 -0.122 0.176
RESID 140 (Q): 6.094 -0.259 -0.094 1.036 -1.595 0.432
RESID 141 (T): 0.905 0.345 2.372 -0.709 1.015 -0.326
RESID 142 (R): 4.069 -0.306 2.980 2.833 -2.442 0.636
RESID 143 (A): -0.353 -0.470 2.210 1.007 -1.885 -0.472
RESID 144 (L): 2.421 -0.530 1.543 1.695 -1.384 0.514
RESID 145 (E): 1.151 0.168 0.788 -0.125 0.937 -0.559
RESID 146 (L): 2.488 0.033 0.239 -1.094 -0.226 0.157
RESID 147 (V): 4.845 -0.193 -0.109 1.114 0.359 -0.263
RESID 148 (P): ----- -0.195 ----- 0.335 -0.199 -----
RESID 149 (R): 3.470 0.326 1.703 -0.425 1.410 0.181
RESID 150 (G): 2.934 ----- 0.206 0.616 ----- 0.040
RESID 151 (S): -0.308 -0.137 0.111 -0.211 -0.141 -0.332
RESID 152 (H): 7.489 -0.813 1.722 6.553 2.923 -0.694
RESID 153 (H): 5.670 -0.292 2.394 1.221 -0.183 0.495
DATA CS_STAT_INFO N RMS: 3.393 ppm Count: 190 Average Difference: -0.474 +/- 3.368 ppm
DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 218 Average Difference: 0.140 +/- 0.290 ppm
DATA CS_STAT_INFO C RMS: 1.508 ppm Count: 181 Average Difference: -0.486 +/- 1.431 ppm
DATA CS_STAT_INFO CA RMS: 1.854 ppm Count: 208 Average Difference: -0.425 +/- 1.809 ppm
DATA CS_STAT_INFO CB RMS: 0.961 ppm Count: 189 Average Difference: 0.068 +/- 0.961 ppm
DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 190 Average Difference: -0.176 +/- 0.568 ppm
############################################################################
For conformer 11:
Atom Original Corrected SPARTA Difference
RESID 3 (D): N 122.013 122.013 121.363 0.650
RESID 3 (D): HA 4.586 4.586 4.673 -0.087
RESID 3 (D): C 175.426 175.426 178.083 -2.657
RESID 3 (D): CA 53.846 53.846 56.471 -2.625
RESID 3 (D): CB 41.124 41.124 40.577 0.547
RESID 3 (D): H 8.360 8.360 8.240 0.120
RESID 4 (L): N 123.673 123.673 117.852 5.821
RESID 4 (L): HA 4.593 4.593 4.095 0.498
RESID 4 (L): CA 52.936 52.936 56.751 -3.815
RESID 4 (L): H 8.107 8.107 8.622 -0.515
RESID 5 (P): N 118.346 118.346 118.526 -0.180
RESID 5 (P): HA 4.367 4.367 4.372 -0.005
RESID 5 (P): C 178.736 178.736 176.802 1.934
RESID 5 (P): CA 63.531 63.531 64.431 -0.900
RESID 5 (P): CB 31.807 31.807 31.259 0.548
RESID 5 (P): H 7.472 7.472 7.775 -0.303
RESID 6 (G): N 108.470 108.470 103.985 4.485
RESID 6 (G): HA 4.164 4.164 4.619 -0.455
RESID 6 (G): C 174.204 174.204 174.392 -0.188
RESID 6 (G): CA 45.368 45.368 44.724 0.644
RESID 6 (G): CB 29.312 29.312 30.649 -1.337
RESID 6 (G): H 8.412 8.412 7.804 0.608
RESID 7 (N): N 118.687 118.687 117.088 1.599
RESID 7 (N): HA 4.655 4.655 5.158 -0.503
RESID 7 (N): C 175.692 175.692 176.652 -0.960
RESID 7 (N): CA 53.475 53.475 53.510 -0.035
RESID 7 (N): CB 38.900 38.900 40.480 -1.580
RESID 7 (N): H 8.173 8.173 7.749 0.424
RESID 8 (K): N 121.405 121.405 121.151 0.254
RESID 8 (K): HA 3.962 3.962 4.254 -0.292
RESID 8 (K): C 176.401 176.401 175.581 0.820
RESID 8 (K): CA 56.785 56.785 61.254 -4.469
RESID 8 (K): CB 32.645 32.645 30.239 2.406
RESID 8 (K): H 8.279 8.279 8.574 -0.295
RESID 9 (D): HA 4.546 4.546 4.530 0.016
RESID 9 (D): C 176.380 176.380 175.569 0.811
RESID 9 (D): CA 54.393 54.393 54.787 -0.394
RESID 9 (D): CB 41.121 41.121 40.277 0.844
RESID 10 (K): N 121.832 121.832 116.540 5.292
RESID 10 (K): HA 4.234 4.234 4.863 -0.629
RESID 10 (K): C 176.819 176.819 177.335 -0.516
RESID 10 (K): CA 56.434 56.434 55.209 1.224
RESID 10 (K): CB 32.708 32.708 33.743 -1.035
RESID 10 (K): H 8.134 8.134 7.759 0.375
RESID 11 (K): N 121.835 121.835 121.080 0.755
RESID 11 (K): HA 4.216 4.216 4.213 0.003
RESID 11 (K): C 176.659 176.659 176.902 -0.243
RESID 11 (K): CA 56.667 56.667 61.816 -5.149
RESID 11 (K): CB 32.704 32.704 30.449 2.255
RESID 11 (K): H 8.248 8.248 7.559 0.689
RESID 12 (A): HA 4.289 4.289 4.339 -0.050
RESID 12 (A): C 177.932 177.932 178.235 -0.303
RESID 12 (A): CA 52.578 52.578 53.714 -1.136
RESID 12 (A): CB 19.255 19.255 18.522 0.733
RESID 13 (S): N 114.878 114.878 113.120 1.758
RESID 13 (S): HA 4.437 4.437 4.410 0.027
RESID 13 (S): C 174.743 174.743 176.405 -1.662
RESID 13 (S): CA 58.371 58.371 61.260 -2.889
RESID 13 (S): CB 63.783 63.783 63.155 0.628
RESID 13 (S): H 8.236 8.236 7.792 0.444
RESID 14 (L): N 121.148 121.148 117.683 3.465
RESID 14 (L): HA 3.782 3.782 3.830 -0.048
RESID 14 (L): C 179.161 179.161 177.542 1.619
RESID 14 (L): CA 57.467 57.467 56.895 0.572
RESID 14 (L): CB 41.541 41.541 41.723 -0.182
RESID 14 (L): H 8.040 8.040 7.827 0.213
RESID 15 (K): N 123.130 123.130 118.524 4.606
RESID 15 (K): HA 4.237 4.237 4.056 0.181
RESID 15 (K): C 176.334 176.334 178.966 -2.632
RESID 15 (K): CA 56.543 56.543 58.484 -1.942
RESID 15 (K): CB 32.769 32.769 32.220 0.549
RESID 15 (K): H 8.219 8.219 7.393 0.826
RESID 16 (K): N 122.779 122.779 120.390 2.389
RESID 16 (K): HA 3.719 3.719 4.024 -0.305
RESID 16 (K): C 176.341 176.341 177.441 -1.100
RESID 16 (K): CA 55.883 55.883 59.182 -3.299
RESID 16 (K): CB 33.040 33.040 32.611 0.429
RESID 16 (K): H 8.256 8.256 7.965 0.291
RESID 17 (S): N 119.025 119.025 107.086 11.939
RESID 17 (S): HA 4.325 4.325 4.594 -0.269
RESID 17 (S): C 172.585 172.585 175.200 -2.615
RESID 17 (S): CA 55.976 55.976 57.248 -1.272
RESID 17 (S): CB 63.318 63.318 63.361 -0.043
RESID 17 (S): H 8.331 8.331 7.511 0.820
RESID 18 (P): N 103.076 103.076 109.766 -6.690
RESID 18 (P): HA 4.400 4.400 3.551 0.849
RESID 18 (P): C 176.036 176.036 175.618 0.418
RESID 18 (P): CA 63.136 63.136 64.080 -0.944
RESID 18 (P): H 8.817 8.817 7.391 1.426
RESID 19 (A): N 124.279 124.279 123.686 0.593
RESID 19 (A): HA 4.236 4.236 4.146 0.090
RESID 19 (A): C 177.651 177.651 178.329 -0.678
RESID 19 (A): CA 52.376 52.376 54.667 -2.291
RESID 19 (A): CB 19.176 19.176 19.120 0.056
RESID 19 (A): H 8.269 8.269 7.440 0.829
RESID 20 (K): N 120.932 120.932 118.244 2.688
RESID 20 (K): HA 4.298 4.298 4.306 -0.008
RESID 20 (K): C 176.473 176.473 177.185 -0.712
RESID 20 (K): CA 56.169 56.169 58.353 -2.184
RESID 20 (K): CB 32.979 32.979 32.282 0.697
RESID 20 (K): H 8.248 8.248 7.743 0.505
RESID 21 (V): N 121.877 121.877 113.741 8.136
RESID 21 (V): HA 4.070 4.070 4.107 -0.037
RESID 21 (V): C 175.993 175.993 176.743 -0.750
RESID 21 (V): CA 62.129 62.129 63.231 -1.102
RESID 21 (V): CB 32.790 32.790 30.832 1.958
RESID 21 (V): H 8.125 8.125 7.306 0.819
RESID 22 (Q): N 124.587 124.587 116.922 7.665
RESID 22 (Q): HA 4.369 4.369 4.687 -0.318
RESID 22 (Q): C 175.871 175.871 176.620 -0.749
RESID 22 (Q): CA 55.548 55.548 56.068 -0.520
RESID 22 (Q): CB 29.585 29.585 30.386 -0.801
RESID 22 (Q): H 8.517 8.517 7.775 0.742
RESID 23 (S): N 117.746 117.746 118.397 -0.651
RESID 23 (S): HA 4.396 4.396 4.396 -0.000
RESID 23 (S): C 174.940 174.940 172.626 2.314
RESID 23 (S): CA 58.344 58.344 59.038 -0.693
RESID 23 (S): H 8.397 8.397 8.542 -0.145
RESID 24 (K): N 123.103 123.103 119.245 3.858
RESID 24 (K): HA 4.273 4.273 4.634 -0.361
RESID 24 (K): C 176.597 176.597 176.316 0.281
RESID 24 (K): CA 57.039 57.039 53.788 3.251
RESID 24 (K): CB 32.618 32.618 34.104 -1.486
RESID 24 (K): H 8.483 8.483 7.377 1.106
RESID 25 (D): N 119.685 119.685 127.380 -7.695
RESID 25 (D): HA 4.436 4.436 4.414 0.022
RESID 25 (D): C 176.404 176.404 177.013 -0.609
RESID 25 (D): CA 55.057 55.057 56.680 -1.623
RESID 25 (D): CB 40.908 40.908 40.402 0.506
RESID 25 (D): H 8.314 8.314 9.072 -0.758
RESID 26 (R): N 120.347 120.347 120.751 -0.404
RESID 26 (R): HA 4.200 4.200 4.081 0.119
RESID 26 (R): C 176.240 176.240 178.057 -1.817
RESID 26 (R): CA 56.717 56.717 59.407 -2.690
RESID 26 (R): CB 30.282 30.282 30.538 -0.257
RESID 26 (R): H 8.049 8.049 7.736 0.313
RESID 27 (D): N 120.620 120.620 119.343 1.277
RESID 27 (D): HA 4.591 4.591 4.280 0.311
RESID 27 (D): C 177.118 177.118 178.240 -1.122
RESID 27 (D): CA 54.541 54.541 56.316 -1.776
RESID 27 (D): CB 41.077 41.077 40.446 0.631
RESID 27 (D): H 8.126 8.126 8.023 0.103
RESID 28 (M): N 122.891 122.891 119.850 3.041
RESID 28 (M): HA 4.392 4.392 4.200 0.192
RESID 28 (M): C 178.263 178.263 177.123 1.140
RESID 28 (M): CA 56.829 56.829 57.331 -0.502
RESID 28 (M): H 8.607 8.607 8.360 0.247
RESID 29 (G): N 107.365 107.365 109.770 -2.405
RESID 29 (G): HA 4.361 4.361 4.447 -0.086
RESID 29 (G): C 175.260 175.260 176.744 -1.484
RESID 29 (G): CA 48.237 48.237 48.582 -0.345
RESID 29 (G): CB 39.538 39.538 41.029 -1.491
RESID 29 (G): H 8.641 8.641 7.982 0.659
RESID 30 (A): N 123.752 123.752 122.519 1.233
RESID 30 (A): HA 3.971 3.971 4.008 -0.037
RESID 30 (A): C 180.548 180.548 180.013 0.535
RESID 30 (A): CA 54.957 54.957 54.834 0.123
RESID 30 (A): CB 18.068 18.068 18.607 -0.539
RESID 30 (A): H 7.972 7.972 7.198 0.774
RESID 31 (A): N 121.802 121.802 121.414 0.388
RESID 31 (A): HA 4.098 4.098 3.981 0.117
RESID 31 (A): C 181.104 181.104 180.258 0.846
RESID 31 (A): CA 55.114 55.114 54.456 0.658
RESID 31 (A): CB 18.059 18.059 18.243 -0.184
RESID 31 (A): H 7.939 7.939 7.938 0.001
RESID 32 (L): N 119.688 119.688 122.051 -2.363
RESID 32 (L): HA 4.009 4.009 4.239 -0.230
RESID 32 (L): C 178.190 178.190 178.735 -0.545
RESID 32 (L): CA 57.940 57.940 59.949 -2.009
RESID 32 (L): CB 41.814 41.814 41.934 -0.120
RESID 32 (L): H 8.307 8.307 8.632 -0.325
RESID 33 (R): N 116.246 116.246 119.295 -3.049
RESID 33 (R): HA 3.838 3.838 4.164 -0.326
RESID 33 (R): C 180.166 180.166 178.310 1.856
RESID 33 (R): CA 61.569 61.569 58.883 2.686
RESID 33 (R): CB 30.611 30.611 30.303 0.308
RESID 33 (R): H 8.423 8.423 7.822 0.602
RESID 34 (S): N 113.170 113.170 114.001 -0.831
RESID 34 (S): HA 4.252 4.252 4.397 -0.145
RESID 34 (S): C 176.666 176.666 176.469 0.197
RESID 34 (S): CA 61.557 61.557 61.138 0.419
RESID 34 (S): CB 62.846 62.846 62.282 0.563
RESID 34 (S): H 8.117 8.117 8.455 -0.338
RESID 35 (A): N 122.963 122.963 122.906 0.057
RESID 35 (A): HA 3.933 3.933 4.081 -0.148
RESID 35 (A): C 178.921 178.921 178.765 0.156
RESID 35 (A): CA 54.458 54.458 56.536 -2.078
RESID 35 (A): CB 17.949 17.949 19.070 -1.121
RESID 35 (A): H 7.705 7.705 7.609 0.096
RESID 36 (Y): N 112.831 112.831 121.009 -8.178
RESID 36 (Y): HA 3.929 3.929 4.446 -0.517
RESID 36 (Y): C 175.716 175.716 177.717 -2.001
RESID 36 (Y): CA 57.752 57.752 60.620 -2.869
RESID 36 (Y): CB 38.555 38.555 37.972 0.583
RESID 36 (Y): H 7.203 7.203 7.655 -0.452
RESID 37 (Q): N 121.418 121.418 118.990 2.428
RESID 37 (Q): HA 4.158 4.158 4.033 0.125
RESID 37 (Q): C 177.510 177.510 177.133 0.377
RESID 37 (Q): CA 58.648 58.648 58.319 0.329
RESID 37 (Q): CB 28.301 28.301 28.380 -0.078
RESID 37 (Q): H 7.208 7.208 8.159 -0.951
RESID 38 (K): N 117.107 117.107 117.088 0.019
RESID 38 (K): HA 3.985 3.985 4.289 -0.304
RESID 38 (K): C 179.007 179.007 177.213 1.794
RESID 38 (K): CA 59.160 59.160 57.785 1.375
RESID 38 (K): CB 31.695 31.695 32.629 -0.934
RESID 38 (K): H 8.443 8.443 7.671 0.772
RESID 39 (T): N 113.151 113.151 109.649 3.502
RESID 39 (T): HA 3.800 3.800 4.423 -0.623
RESID 39 (T): C 175.621 175.621 176.246 -0.625
RESID 39 (T): CA 67.238 67.238 62.564 4.674
RESID 39 (T): CB 69.537 69.537 70.577 -1.040
RESID 39 (T): H 7.610 7.610 7.871 -0.261
RESID 40 (I): N 114.958 114.958 123.812 -8.854
RESID 40 (I): HA 3.749 3.749 3.766 -0.017
RESID 40 (I): C 176.415 176.415 176.301 0.114
RESID 40 (I): CA 61.895 61.895 64.703 -2.808
RESID 40 (I): CB 36.414 36.414 37.798 -1.384
RESID 40 (I): H 7.132 7.132 7.748 -0.616
RESID 41 (E): N 118.462 118.462 117.886 0.576
RESID 41 (E): HA 4.127 4.127 4.570 -0.443
RESID 41 (E): C 176.616 176.616 175.259 1.357
RESID 41 (E): CA 56.205 56.205 56.385 -0.180
RESID 41 (E): CB 30.398 30.398 30.207 0.191
RESID 41 (E): H 7.117 7.117 8.137 -1.020
RESID 42 (E): N 120.052 120.052 119.143 0.909
RESID 42 (E): HA 4.138 4.138 4.720 -0.582
RESID 42 (E): C 176.811 176.811 173.962 2.849
RESID 42 (E): CA 56.154 56.154 56.032 0.122
RESID 42 (E): CB 30.896 30.896 29.346 1.550
RESID 42 (E): H 7.057 7.057 7.862 -0.805
RESID 43 (Q): HA 4.114 4.114 4.377 -0.263
RESID 43 (Q): C 176.198 176.198 175.989 0.209
RESID 43 (Q): CA 55.861 55.861 56.998 -1.137
RESID 43 (Q): CB 28.830 28.830 28.846 -0.017
RESID 44 (V): N 126.691 126.691 117.546 9.145
RESID 44 (V): HA 3.938 3.938 4.084 -0.146
RESID 44 (V): C 173.781 173.781 177.120 -3.339
RESID 44 (V): CA 61.374 61.374 63.739 -2.365
RESID 44 (V): CB 32.050 32.050 31.555 0.495
RESID 44 (V): H 8.584 8.584 8.224 0.360
RESID 45 (P): N 116.921 116.921 117.876 -0.955
RESID 45 (P): HA 4.329 4.329 4.445 -0.116
RESID 45 (P): C 177.782 177.782 177.986 -0.204
RESID 45 (P): CA 63.158 63.158 62.632 0.526
RESID 45 (P): CB 33.342 33.342 32.454 0.888
RESID 45 (P): H 8.033 8.033 7.777 0.256
RESID 46 (D): N 125.229 125.229 122.932 2.297
RESID 46 (D): HA 4.220 4.220 4.660 -0.440
RESID 46 (D): C 177.904 177.904 174.534 3.370
RESID 46 (D): CA 58.082 58.082 51.163 6.919
RESID 46 (D): CB 40.505 40.505 41.790 -1.285
RESID 46 (D): H 8.856 8.856 7.594 1.262
RESID 47 (E): HA 4.140 4.140 4.448 -0.308
RESID 47 (E): C 179.690 179.690 175.279 4.411
RESID 47 (E): CA 59.409 59.409 56.005 3.404
RESID 47 (E): CB 28.722 28.722 31.256 -2.534
RESID 48 (M): N 115.509 115.509 120.071 -4.562
RESID 48 (M): HA 4.040 4.040 4.582 -0.542
RESID 48 (M): C 177.155 177.155 175.899 1.256
RESID 48 (M): CA 59.219 59.219 55.165 4.054
RESID 48 (M): CB 31.918 31.918 32.884 -0.966
RESID 48 (M): H 7.424 7.424 8.402 -0.978
RESID 49 (L): N 120.007 120.007 120.054 -0.047
RESID 49 (L): HA 3.883 3.883 4.253 -0.370
RESID 49 (L): C 179.486 179.486 176.609 2.877
RESID 49 (L): CA 57.948 57.948 55.278 2.671
RESID 49 (L): CB 40.524 40.524 42.111 -1.587
RESID 49 (L): H 7.509 7.509 7.931 -0.422
RESID 50 (D): N 118.443 118.443 112.016 6.427
RESID 50 (D): HA 4.331 4.331 4.709 -0.378
RESID 50 (D): C 178.881 178.881 174.800 4.081
RESID 50 (D): CA 57.361 57.361 51.036 6.325
RESID 50 (D): CB 40.975 40.975 43.803 -2.828
RESID 50 (D): H 8.412 8.412 7.267 1.145
RESID 51 (L): N 118.483 118.483 120.867 -2.384
RESID 51 (L): HA 3.986 3.986 4.232 -0.246
RESID 51 (L): C 178.678 178.678 176.729 1.949
RESID 51 (L): CA 58.075 58.075 55.777 2.298
RESID 51 (L): CB 42.422 42.422 42.188 0.234
RESID 51 (L): H 6.918 6.918 8.295 -1.377
RESID 52 (L): HA 3.876 3.876 4.024 -0.148
RESID 52 (L): C 180.304 180.304 175.046 5.258
RESID 52 (L): CA 58.043 58.043 55.819 2.224
RESID 52 (L): CB 40.890 40.890 42.382 -1.492
RESID 53 (N): N 117.281 117.281 112.701 4.580
RESID 53 (N): HA 4.434 4.434 4.291 0.143
RESID 53 (N): C 177.479 177.479 176.324 1.155
RESID 53 (N): CA 55.288 55.288 52.857 2.431
RESID 53 (N): CB 37.923 37.923 38.911 -0.988
RESID 53 (N): H 8.103 8.103 7.705 0.398
RESID 54 (K): N 118.878 118.878 120.479 -1.601
RESID 54 (K): HA 4.198 4.198 4.120 0.078
RESID 54 (K): C 177.907 177.907 178.109 -0.202
RESID 54 (K): CA 57.932 57.932 59.303 -1.371
RESID 54 (K): CB 32.590 32.590 32.279 0.311
RESID 54 (K): H 7.549 7.549 7.384 0.165
RESID 55 (L): N 120.666 120.666 119.967 0.699
RESID 55 (L): HA 4.496 4.496 3.919 0.577
RESID 55 (L): C 176.584 176.584 178.242 -1.658
RESID 55 (L): CA 53.840 53.840 56.962 -3.123
RESID 55 (L): H 7.461 7.461 7.524 -0.063
RESID 56 (A): N 124.628 124.628 123.788 0.840
RESID 56 (A): HA 4.374 4.374 4.406 -0.032
RESID 56 (A): C 177.003 177.003 180.090 -3.087
RESID 56 (A): CA 52.737 52.737 55.153 -2.416
RESID 56 (A): CB 18.967 18.967 18.225 0.742
RESID 56 (A): H 7.630 7.630 7.702 -0.072
RESID 57 (L): N 119.043 119.043 118.438 0.605
RESID 57 (L): HA 4.348 4.348 4.490 -0.142
RESID 57 (L): C 175.812 175.812 180.135 -4.323
RESID 57 (L): CA 55.147 55.147 54.863 0.284
RESID 57 (L): CB 42.248 42.248 41.043 1.205
RESID 57 (L): H 7.573 7.573 7.900 -0.327
RESID 58 (E): N 120.784 120.784 119.304 1.480
RESID 58 (E): HA 4.431 4.431 4.082 0.349
RESID 58 (E): C 176.211 176.211 179.050 -2.839
RESID 58 (E): CA 55.288 55.288 58.947 -3.659
RESID 58 (E): CB 30.453 30.453 29.332 1.121
RESID 58 (E): H 8.292 8.292 8.688 -0.396
RESID 59 (L): N 124.198 124.198 119.111 5.087
RESID 59 (L): HA 4.440 4.440 4.250 0.190
RESID 59 (L): C 176.758 176.758 179.358 -2.600
RESID 59 (L): CA 55.124 55.124 56.502 -1.377
RESID 59 (L): CB 42.304 42.304 41.416 0.888
RESID 59 (L): H 8.569 8.569 7.683 0.886
RESID 60 (V): N 122.364 122.364 121.926 0.438
RESID 60 (V): HA 4.429 4.429 4.066 0.363
RESID 60 (V): C 174.215 174.215 178.073 -3.858
RESID 60 (V): CA 59.799 59.799 65.331 -5.532
RESID 60 (V): CB 32.682 32.682 32.218 0.464
RESID 60 (V): H 8.087 8.087 7.886 0.201
RESID 61 (P): N 119.284 119.284 119.726 -0.442
RESID 61 (P): HA 4.414 4.414 4.265 0.149
RESID 61 (P): C 178.983 178.983 178.747 0.236
RESID 61 (P): CA 63.324 63.324 65.887 -2.563
RESID 61 (P): CB 32.053 32.053 31.091 0.962
RESID 61 (P): H 8.786 8.786 8.693 0.093
RESID 62 (R): N 126.605 126.605 119.668 6.937
RESID 62 (R): HA 4.151 4.151 4.168 -0.017
RESID 62 (R): C 181.116 181.116 177.586 3.530
RESID 62 (R): CA 57.397 57.397 57.880 -0.483
RESID 62 (R): H 7.951 7.951 7.692 0.259
RESID 63 (I): N 124.898 124.898 121.903 2.995
RESID 63 (I): HA 3.746 3.746 3.897 -0.151
RESID 63 (I): C 178.549 178.549 177.025 1.524
RESID 63 (I): CA 62.724 62.724 61.859 0.865
RESID 63 (I): CB 36.600 36.600 36.621 -0.021
RESID 63 (I): H 7.531 7.531 7.287 0.244
RESID 64 (W): N 122.035 122.035 121.695 0.340
RESID 64 (W): HA 3.448 3.448 3.706 -0.258
RESID 64 (W): C 178.053 178.053 177.495 0.558
RESID 64 (W): CA 60.765 60.765 61.506 -0.741
RESID 64 (W): CB 28.512 28.512 29.186 -0.674
RESID 64 (W): H 8.719 8.719 7.837 0.882
RESID 65 (A): N 119.840 119.840 120.035 -0.195
RESID 65 (A): HA 3.586 3.586 3.917 -0.331
RESID 65 (A): C 180.275 180.275 179.483 0.792
RESID 65 (A): CA 54.704 54.704 54.778 -0.074
RESID 65 (A): CB 18.102 18.102 17.988 0.114
RESID 65 (A): H 8.518 8.518 7.902 0.616
RESID 66 (S): N 111.793 111.793 114.328 -2.535
RESID 66 (S): HA 4.156 4.156 4.220 -0.064
RESID 66 (S): C 175.194 175.194 175.904 -0.710
RESID 66 (S): CA 60.077 60.077 60.233 -0.156
RESID 66 (S): CB 63.332 63.332 63.126 0.206
RESID 66 (S): H 7.435 7.435 7.681 -0.246
RESID 67 (A): N 123.331 123.331 123.946 -0.615
RESID 67 (A): HA 4.158 4.158 4.025 0.133
RESID 67 (A): C 177.940 177.940 178.571 -0.631
RESID 67 (A): CA 53.136 53.136 54.764 -1.628
RESID 67 (A): CB 19.077 19.077 18.759 0.318
RESID 67 (A): H 7.367 7.367 7.645 -0.278
RESID 68 (N): N 116.184 116.184 115.618 0.566
RESID 68 (N): HA 4.393 4.393 4.587 -0.194
RESID 68 (N): C 175.253 175.253 175.687 -0.434
RESID 68 (N): CA 53.533 53.533 55.303 -1.770
RESID 68 (N): CB 38.521 38.521 38.406 0.116
RESID 68 (N): H 7.561 7.561 7.539 0.022
RESID 69 (A): N 123.512 123.512 119.424 4.088
RESID 69 (A): HA 4.110 4.110 4.413 -0.303
RESID 69 (A): C 177.945 177.945 177.041 0.904
RESID 69 (A): CA 53.558 53.558 52.534 1.024
RESID 69 (A): CB 18.899 18.899 18.913 -0.014
RESID 69 (A): H 7.717 7.717 7.301 0.416
RESID 70 (D): N 118.059 118.059 117.927 0.132
RESID 70 (D): HA 4.594 4.594 4.663 -0.069
RESID 70 (D): C 176.717 176.717 176.617 0.100
RESID 70 (D): CA 54.541 54.541 53.822 0.719
RESID 70 (D): CB 41.151 41.151 42.238 -1.087
RESID 70 (D): H 8.083 8.083 7.661 0.422
RESID 71 (G): N 108.461 108.461 108.020 0.441
RESID 71 (G): C 174.205 174.205 173.976 0.229
RESID 71 (G): CA 45.419 45.419 44.970 0.449
RESID 71 (G): H 7.943 7.943 7.685 0.258
RESID 72 (E): N 120.519 120.519 120.181 0.338
RESID 72 (E): HA 4.296 4.296 4.602 -0.306
RESID 72 (E): C 176.563 176.563 175.300 1.263
RESID 72 (E): CA 56.432 56.432 54.573 1.859
RESID 72 (E): CB 30.443 30.443 32.776 -2.333
RESID 72 (E): H 8.131 8.131 8.090 0.041
RESID 73 (A): N 125.291 125.291 120.630 4.661
RESID 73 (A): HA 4.297 4.297 4.021 0.276
RESID 73 (A): C 177.768 177.768 177.372 0.396
RESID 73 (A): CA 52.609 52.609 53.728 -1.119
RESID 73 (A): CB 19.015 19.015 17.045 1.970
RESID 73 (A): H 8.251 8.251 8.788 -0.537
RESID 74 (Q): N 119.622 119.622 117.468 2.154
RESID 74 (Q): HA 4.409 4.409 4.062 0.347
RESID 74 (Q): C 176.325 176.325 177.154 -0.829
RESID 74 (Q): CA 55.800 55.800 57.181 -1.381
RESID 74 (Q): CB 29.411 29.411 28.884 0.527
RESID 74 (Q): H 8.353 8.353 8.420 -0.067
RESID 75 (T): N 115.042 115.042 110.136 4.906
RESID 75 (T): HA 4.411 4.411 4.510 -0.099
RESID 75 (T): C 174.499 174.499 173.984 0.515
RESID 75 (T): CA 61.662 61.662 61.940 -0.278
RESID 75 (T): CB 69.929 69.929 69.040 0.889
RESID 75 (T): H 8.203 8.203 7.811 0.392
RESID 76 (S): N 117.951 117.951 115.156 2.795
RESID 76 (S): HA 4.471 4.471 4.234 0.236
RESID 76 (S): C 174.494 174.494 173.444 1.050
RESID 76 (S): CA 58.361 58.361 58.504 -0.143
RESID 76 (S): CB 63.915 63.915 62.861 1.054
RESID 76 (S): H 8.351 8.351 8.550 -0.199
RESID 77 (Q): N 122.561 122.561 119.097 3.464
RESID 77 (Q): HA 4.405 4.405 4.175 0.230
RESID 77 (Q): C 175.964 175.964 175.101 0.863
RESID 77 (Q): CA 55.818 55.818 57.265 -1.447
RESID 77 (Q): CB 29.414 29.414 29.582 -0.168
RESID 77 (Q): H 8.451 8.451 7.884 0.567
RESID 78 (S): N 116.941 116.941 117.391 -0.450
RESID 78 (S): HA 4.471 4.471 4.957 -0.486
RESID 78 (S): C 174.388 174.388 173.447 0.941
RESID 78 (S): CA 58.309 58.309 56.401 1.908
RESID 78 (S): CB 64.014 64.014 66.181 -2.167
RESID 78 (S): H 8.362 8.362 8.428 -0.066
RESID 79 (D): N 122.491 122.491 120.717 1.774
RESID 79 (D): HA 4.632 4.632 4.820 -0.188
RESID 79 (D): C 176.035 176.035 175.534 0.501
RESID 79 (D): CA 54.279 54.279 54.188 0.091
RESID 79 (D): CB 41.061 41.061 41.968 -0.907
RESID 79 (D): H 8.372 8.372 8.618 -0.246
RESID 80 (A): N 123.649 123.649 122.420 1.229
RESID 80 (A): HA 4.299 4.299 4.229 0.070
RESID 80 (A): C 177.238 177.238 178.247 -1.009
RESID 80 (A): CA 52.541 52.541 52.313 0.228
RESID 80 (A): CB 19.484 19.484 19.585 -0.101
RESID 80 (A): H 8.141 8.141 7.817 0.324
RESID 81 (E): N 119.246 119.246 118.746 0.500
RESID 81 (E): HA 4.383 4.383 4.099 0.284
RESID 81 (E): C 176.912 176.912 176.638 0.274
RESID 81 (E): CA 56.000 56.000 57.373 -1.373
RESID 81 (E): CB 31.218 31.218 29.883 1.335
RESID 81 (E): H 8.313 8.313 8.481 -0.168
RESID 82 (G): N 109.355 109.355 107.438 1.917
RESID 82 (G): C 175.179 175.179 174.503 0.676
RESID 82 (G): CA 45.641 45.641 45.349 0.292
RESID 82 (G): H 8.424 8.424 8.157 0.267
RESID 83 (T): N 114.452 114.452 113.414 1.038
RESID 83 (T): HA 4.066 4.066 4.537 -0.471
RESID 83 (T): C 176.124 176.124 174.614 1.510
RESID 83 (T): CA 63.998 63.998 62.025 1.973
RESID 83 (T): CB 69.002 69.002 69.546 -0.544
RESID 83 (T): H 8.272 8.272 7.744 0.528
RESID 84 (E): N 122.854 122.854 118.480 4.374
RESID 84 (E): HA 3.920 3.920 4.493 -0.573
RESID 84 (E): C 177.003 177.003 176.546 0.457
RESID 84 (E): CA 58.507 58.507 56.671 1.836
RESID 84 (E): CB 28.843 28.843 29.978 -1.135
RESID 84 (E): H 8.680 8.680 8.038 0.642
RESID 85 (A): N 121.628 121.628 123.103 -1.475
RESID 85 (A): HA 3.972 3.972 4.280 -0.308
RESID 85 (A): C 179.960 179.960 179.001 0.959
RESID 85 (A): CA 54.795 54.795 54.106 0.689
RESID 85 (A): CB 18.426 18.426 18.818 -0.392
RESID 85 (A): H 7.790 7.790 8.194 -0.404
RESID 86 (V): N 118.470 118.470 118.744 -0.274
RESID 86 (V): HA 3.707 3.707 3.888 -0.181
RESID 86 (V): C 177.659 177.659 175.955 1.704
RESID 86 (V): CA 65.410 65.410 64.150 1.260
RESID 86 (V): CB 31.753 31.753 31.674 0.079
RESID 86 (V): H 7.721 7.721 8.002 -0.281
RESID 87 (A): N 122.747 122.747 118.246 4.501
RESID 87 (A): HA 3.999 3.999 4.454 -0.455
RESID 87 (A): C 179.414 179.414 177.872 1.542
RESID 87 (A): CA 55.075 55.075 53.298 1.776
RESID 87 (A): CB 18.109 18.109 18.498 -0.389
RESID 87 (A): H 7.864 7.864 7.351 0.513
RESID 88 (R): N 116.481 116.481 119.392 -2.911
RESID 88 (R): HA 4.022 4.022 4.455 -0.433
RESID 88 (R): C 178.564 178.564 177.007 1.557
RESID 88 (R): CA 58.902 58.902 57.346 1.556
RESID 88 (R): CB 30.143 30.143 30.977 -0.834
RESID 88 (R): H 8.294 8.294 7.565 0.729
RESID 89 (A): N 121.255 121.255 121.820 -0.565
RESID 89 (A): HA 4.159 4.159 4.238 -0.079
RESID 89 (A): C 179.693 179.693 178.548 1.145
RESID 89 (A): CA 54.490 54.490 54.199 0.291
RESID 89 (A): CB 18.279 18.279 18.576 -0.297
RESID 89 (A): H 7.863 7.863 8.353 -0.490
RESID 90 (R): N 116.570 116.570 112.435 4.135
RESID 90 (R): HA 4.152 4.152 4.509 -0.357
RESID 90 (R): C 178.476 178.476 175.339 3.137
RESID 90 (R): CA 58.249 58.249 56.055 2.194
RESID 90 (R): CB 29.557 29.557 31.633 -2.076
RESID 90 (R): H 7.869 7.869 8.083 -0.214
RESID 91 (L): N 118.295 118.295 118.249 0.046
RESID 91 (L): HA 4.213 4.213 4.694 -0.481
RESID 91 (L): C 179.399 179.399 176.449 2.950
RESID 91 (L): CA 57.384 57.384 53.957 3.427
RESID 91 (L): CB 42.139 42.139 43.699 -1.560
RESID 91 (L): H 8.051 8.051 7.515 0.536
RESID 92 (A): N 120.491 120.491 122.606 -2.115
RESID 92 (A): HA 4.088 4.088 4.266 -0.178
RESID 92 (A): C 178.190 178.190 177.713 0.477
RESID 92 (A): CA 54.269 54.269 53.820 0.449
RESID 92 (A): CB 18.855 18.855 18.124 0.731
RESID 92 (A): H 7.931 7.931 7.994 -0.063
RESID 93 (R): N 114.593 114.593 116.429 -1.836
RESID 93 (R): HA 4.304 4.304 4.631 -0.327
RESID 93 (R): CA 56.024 56.024 55.624 0.400
RESID 93 (R): CB 30.506 30.506 30.218 0.288
RESID 93 (R): H 7.448 7.448 8.022 -0.574
RESID 94 (M): N 118.509 118.509 117.248 1.261
RESID 94 (M): HA 4.553 4.553 4.905 -0.352
RESID 94 (M): C 176.559 176.559 175.545 1.014
RESID 94 (M): CA 55.393 55.393 54.230 1.163
RESID 94 (M): CB 34.235 34.235 34.896 -0.661
RESID 94 (M): H 7.392 7.392 7.528 -0.136
RESID 95 (T): N 114.581 114.581 117.154 -2.573
RESID 95 (T): HA 4.539 4.539 4.498 0.041
RESID 95 (T): C 173.772 173.772 174.605 -0.833
RESID 95 (T): CA 60.392 60.392 61.820 -1.428
RESID 95 (T): CB 68.067 68.067 68.468 -0.401
RESID 95 (T): H 8.707 8.707 8.561 0.146
RESID 96 (P): HA 4.588 4.588 4.359 0.229
RESID 96 (P): CA 66.116 66.116 64.800 1.316
RESID 96 (P): CB 32.251 32.251 32.136 0.115
RESID 97 (L): N 117.653 117.653 114.860 2.793
RESID 97 (L): HA 4.179 4.179 4.579 -0.400
RESID 97 (L): C 178.696 178.696 177.391 1.305
RESID 97 (L): CA 58.228 58.228 55.438 2.790
RESID 97 (L): CB 42.118 42.118 42.818 -0.700
RESID 97 (L): H 8.446 8.446 7.598 0.848
RESID 98 (S): N 115.237 115.237 117.293 -2.056
RESID 98 (S): HA 4.063 4.063 4.218 -0.155
RESID 98 (S): C 177.476 177.476 176.764 0.712
RESID 98 (S): CA 62.594 62.594 62.123 0.471
RESID 98 (S): CB 62.761 62.761 62.875 -0.114
RESID 98 (S): H 7.606 7.606 8.088 -0.482
RESID 100 (Q): N 116.092 116.092 118.947 -2.855
RESID 100 (Q): HA 3.894 3.894 4.118 -0.224
RESID 100 (Q): C 177.312 177.312 177.881 -0.569
RESID 100 (Q): CA 59.961 59.961 58.200 1.761
RESID 100 (Q): CB 30.287 30.287 28.536 1.751
RESID 100 (Q): H 8.114 8.114 7.361 0.753
RESID 101 (A): N 119.600 119.600 122.630 -3.030
RESID 101 (A): HA 3.717 3.717 4.079 -0.362
RESID 101 (A): C 179.839 179.839 179.503 0.336
RESID 101 (A): CA 56.245 56.245 54.861 1.384
RESID 101 (A): CB 19.015 19.015 18.370 0.645
RESID 101 (A): H 8.219 8.219 7.826 0.393
RESID 102 (L): N 118.335 118.335 120.546 -2.211
RESID 102 (L): HA 3.992 3.992 4.152 -0.160
RESID 102 (L): C 177.775 177.775 178.158 -0.383
RESID 102 (L): CA 58.090 58.090 57.897 0.193
RESID 102 (L): CB 41.880 41.880 42.227 -0.347
RESID 102 (L): H 8.467 8.467 7.869 0.598
RESID 103 (L): N 116.545 116.545 111.482 5.063
RESID 103 (L): HA 4.022 4.022 4.224 -0.202
RESID 103 (L): C 180.134 180.134 177.028 3.106
RESID 103 (L): CA 58.211 58.211 56.344 1.867
RESID 103 (L): CB 42.174 42.174 41.334 0.841
RESID 103 (L): H 8.661 8.661 7.413 1.248
RESID 104 (L): N 117.610 117.610 116.208 1.402
RESID 104 (L): HA 3.895 3.895 4.409 -0.514
RESID 104 (L): C 177.169 177.169 176.541 0.628
RESID 104 (L): CA 57.934 57.934 54.698 3.236
RESID 104 (L): CB 42.610 42.610 43.515 -0.905
RESID 104 (L): H 9.043 9.043 7.114 1.929
RESID 105 (T): N 105.604 105.604 106.842 -1.238
RESID 105 (T): HA 4.932 4.932 4.627 0.305
RESID 105 (T): C 176.239 176.239 174.812 1.427
RESID 105 (T): CA 61.398 61.398 61.799 -0.401
RESID 105 (T): CB 69.252 69.252 70.326 -1.074
RESID 105 (T): H 7.253 7.253 7.450 -0.197
RESID 106 (A): N 124.411 124.411 123.917 0.494
RESID 106 (A): HA 4.268 4.268 4.559 -0.291
RESID 106 (A): C 177.922 177.922 177.090 0.832
RESID 106 (A): CA 54.531 54.531 53.273 1.258
RESID 106 (A): CB 18.565 18.565 20.335 -1.770
RESID 106 (A): H 8.555 8.555 8.122 0.433
RESID 107 (M): N 114.098 114.098 114.490 -0.392
RESID 107 (M): HA 4.277 4.277 4.663 -0.386
RESID 107 (M): C 177.201 177.201 175.231 1.970
RESID 107 (M): CA 58.804 58.804 56.064 2.740
RESID 107 (M): CB 34.074 34.074 32.892 1.182
RESID 107 (M): H 7.167 7.167 7.660 -0.493
RESID 108 (E): N 112.646 112.646 120.399 -7.753
RESID 108 (E): HA 3.882 3.882 4.386 -0.504
RESID 108 (E): C 177.508 177.508 176.690 0.818
RESID 108 (E): CA 56.268 56.268 56.685 -0.417
RESID 108 (E): CB 30.219 30.219 29.775 0.444
RESID 108 (E): H 8.292 8.292 7.992 0.300
RESID 109 (G): N 104.766 104.766 109.001 -4.235
RESID 109 (G): CA 46.196 46.196 45.887 0.309
RESID 109 (G): H 6.709 6.709 8.392 -1.683
RESID 110 (F): N 119.474 119.474 120.092 -0.618
RESID 110 (F): HA 4.531 4.531 4.340 0.191
RESID 110 (F): C 176.324 176.324 176.595 -0.271
RESID 110 (F): CA 59.275 59.275 57.380 1.895
RESID 110 (F): CB 38.296 38.296 38.877 -0.581
RESID 110 (F): H 8.304 8.304 7.856 0.448
RESID 111 (S): N 118.645 118.645 119.125 -0.480
RESID 111 (S): HA 4.524 4.524 4.623 -0.099
RESID 111 (S): CA 55.986 55.986 57.377 -1.391
RESID 111 (S): CB 62.544 62.544 63.327 -0.783
RESID 111 (S): H 9.382 9.382 8.665 0.717
RESID 112 (P): HA 3.998 3.998 4.394 -0.396
RESID 112 (P): CA 66.492 66.492 65.022 1.470
RESID 112 (P): CB 31.558 31.558 31.927 -0.369
RESID 113 (E): N 115.662 115.662 118.173 -2.511
RESID 113 (E): HA 4.083 4.083 4.173 -0.090
RESID 113 (E): C 179.203 179.203 178.291 0.912
RESID 113 (E): CA 59.923 59.923 59.276 0.647
RESID 113 (E): CB 28.823 28.823 29.408 -0.585
RESID 113 (E): H 8.779 8.779 8.711 0.068
RESID 114 (D): N 123.512 123.512 120.145 3.367
RESID 114 (D): HA 4.423 4.423 4.639 -0.216
RESID 114 (D): CA 56.877 56.877 56.625 0.252
RESID 114 (D): CB 40.109 40.109 40.789 -0.680
RESID 114 (D): H 7.846 7.846 7.646 0.200
RESID 115 (A): N 121.791 121.791 121.727 0.064
RESID 115 (A): HA 3.646 3.646 4.297 -0.651
RESID 115 (A): C 178.162 178.162 178.571 -0.409
RESID 115 (A): CA 55.078 55.078 54.666 0.412
RESID 115 (A): CB 17.851 17.851 18.472 -0.621
RESID 115 (A): H 8.922 8.922 8.033 0.889
RESID 116 (A): N 120.275 120.275 119.888 0.387
RESID 116 (A): HA 3.610 3.610 4.151 -0.541
RESID 116 (A): C 179.685 179.685 178.718 0.967
RESID 116 (A): CA 55.636 55.636 54.308 1.328
RESID 116 (A): CB 18.007 18.007 19.087 -1.080
RESID 116 (A): H 8.399 8.399 7.584 0.815
RESID 117 (Y): N 118.295 118.295 120.116 -1.821
RESID 117 (Y): HA 4.186 4.186 4.303 -0.117
RESID 117 (Y): C 177.179 177.179 176.444 0.735
RESID 117 (Y): CA 59.929 59.929 60.770 -0.841
RESID 117 (Y): CB 37.733 37.733 38.971 -1.238
RESID 117 (Y): H 7.168 7.168 7.736 -0.568
RESID 118 (L): N 117.458 117.458 117.374 0.084
RESID 118 (L): HA 3.589 3.589 4.217 -0.628
RESID 118 (L): C 178.388 178.388 176.216 2.172
RESID 118 (L): CA 57.680 57.680 54.993 2.687
RESID 118 (L): CB 42.281 42.281 42.321 -0.040
RESID 118 (L): H 7.595 7.595 7.591 0.004
RESID 119 (I): N 111.908 111.908 112.111 -0.203
RESID 119 (I): HA 4.159 4.159 4.419 -0.260
RESID 119 (I): C 174.157 174.157 175.349 -1.192
RESID 119 (I): CA 61.204 61.204 60.557 0.647
RESID 119 (I): CB 38.122 38.122 39.751 -1.629
RESID 119 (I): H 7.964 7.964 7.258 0.706
RESID 120 (E): N 118.108 118.108 118.888 -0.780
RESID 120 (E): HA 3.791 3.791 4.007 -0.216
RESID 120 (E): C 175.575 175.575 175.028 0.547
RESID 120 (E): CA 57.315 57.315 57.537 -0.222
RESID 120 (E): CB 26.716 26.716 27.118 -0.402
RESID 120 (E): H 7.710 7.710 8.315 -0.605
RESID 121 (V): N 110.769 110.769 112.381 -1.612
RESID 121 (V): HA 4.674 4.674 4.548 0.126
RESID 121 (V): C 174.543 174.543 174.214 0.329
RESID 121 (V): CA 58.523 58.523 59.079 -0.556
RESID 121 (V): CB 34.907 34.907 35.141 -0.234
RESID 121 (V): H 7.638 7.638 7.911 -0.273
RESID 122 (D): N 118.514 118.514 118.500 0.014
RESID 122 (D): HA 4.715 4.715 4.823 -0.108
RESID 122 (D): C 178.242 178.242 177.708 0.534
RESID 122 (D): CA 54.115 54.115 53.579 0.536
RESID 122 (D): CB 42.831 42.831 43.360 -0.529
RESID 122 (D): H 8.439 8.439 8.886 -0.447
RESID 123 (T): N 118.509 118.509 117.565 0.944
RESID 123 (T): HA 3.587 3.587 4.098 -0.511
RESID 123 (T): C 176.517 176.517 176.623 -0.106
RESID 123 (T): CA 67.116 67.116 65.880 1.236
RESID 123 (T): CB 68.163 68.163 68.830 -0.667
RESID 123 (T): H 8.475 8.475 8.430 0.045
RESID 124 (S): N 115.600 115.600 115.436 0.164
RESID 124 (S): HA 4.191 4.191 4.585 -0.394
RESID 124 (S): C 176.250 176.250 176.270 -0.020
RESID 124 (S): CA 61.223 61.223 60.547 0.676
RESID 124 (S): CB 62.415 62.415 63.193 -0.778
RESID 124 (S): H 8.469 8.469 8.510 -0.041
RESID 125 (E): N 122.460 122.460 123.210 -0.750
RESID 125 (E): HA 4.258 4.258 4.201 0.057
RESID 125 (E): C 178.344 178.344 178.668 -0.324
RESID 125 (E): CA 58.119 58.119 58.952 -0.833
RESID 125 (E): CB 29.569 29.569 29.698 -0.129
RESID 125 (E): H 7.658 7.658 7.608 0.050
RESID 126 (V): N 119.223 119.223 119.685 -0.462
RESID 126 (V): HA 3.328 3.328 3.644 -0.316
RESID 126 (V): C 177.025 177.025 177.837 -0.812
RESID 126 (V): CA 67.909 67.909 67.008 0.901
RESID 126 (V): CB 31.310 31.310 31.410 -0.101
RESID 126 (V): H 7.615 7.615 7.578 0.037
RESID 127 (E): N 116.926 116.926 119.563 -2.637
RESID 127 (E): HA 4.002 4.002 3.993 0.009
RESID 127 (E): C 179.487 179.487 179.103 0.384
RESID 127 (E): CA 59.853 59.853 59.877 -0.024
RESID 127 (E): CB 29.248 29.248 29.245 0.003
RESID 127 (E): H 7.890 7.890 7.822 0.068
RESID 128 (T): N 116.864 116.864 117.589 -0.725
RESID 128 (T): HA 3.939 3.939 4.120 -0.181
RESID 128 (T): C 176.124 176.124 176.692 -0.568
RESID 128 (T): CA 66.483 66.483 66.522 -0.039
RESID 128 (T): CB 68.625 68.625 68.826 -0.201
RESID 128 (T): H 7.698 7.698 7.554 0.144
RESID 129 (L): N 122.842 122.842 122.149 0.693
RESID 129 (L): HA 4.022 4.022 4.168 -0.146
RESID 129 (L): CA 57.996 57.996 58.166 -0.170
RESID 129 (L): CB 42.173 42.173 41.820 0.353
RESID 129 (L): H 8.439 8.439 8.113 0.326
RESID 130 (V): N 119.665 119.665 114.493 5.172
RESID 130 (V): HA 3.473 3.473 3.774 -0.301
RESID 130 (V): C 177.491 177.491 177.649 -0.158
RESID 130 (V): CA 67.591 67.591 66.258 1.333
RESID 130 (V): CB 31.490 31.490 31.270 0.220
RESID 130 (V): H 8.448 8.448 8.249 0.199
RESID 131 (T): N 116.355 116.355 118.294 -1.939
RESID 131 (T): HA 3.839 3.839 4.014 -0.175
RESID 131 (T): CA 67.282 67.282 67.685 -0.403
RESID 131 (T): CB 68.490 68.490 68.461 0.029
RESID 131 (T): H 8.180 8.180 7.646 0.534
RESID 132 (E): N 121.882 121.882 120.632 1.250
RESID 132 (E): HA 4.086 4.086 4.047 0.039
RESID 132 (E): C 177.003 177.003 178.314 -1.311
RESID 132 (E): CA 59.452 59.452 58.902 0.550
RESID 132 (E): CB 29.247 29.247 29.400 -0.153
RESID 132 (E): H 8.317 8.317 8.034 0.283
RESID 133 (A): N 123.361 123.361 122.993 0.368
RESID 133 (A): HA 4.179 4.179 4.153 0.026
RESID 133 (A): C 180.131 180.131 179.451 0.680
RESID 133 (A): CA 55.354 55.354 55.101 0.253
RESID 133 (A): CB 19.886 19.886 18.757 1.129
RESID 133 (A): H 8.125 8.125 7.584 0.541
RESID 134 (L): N 116.750 116.750 116.959 -0.209
RESID 134 (L): HA 3.998 3.998 4.128 -0.130
RESID 134 (L): C 179.663 179.663 178.800 0.863
RESID 134 (L): CA 57.583 57.583 57.780 -0.197
RESID 134 (L): CB 41.334 41.334 40.806 0.528
RESID 134 (L): H 8.497 8.497 8.231 0.266
RESID 135 (A): N 122.299 122.299 122.491 -0.192
RESID 135 (A): HA 4.207 4.207 4.111 0.096
RESID 135 (A): C 180.454 180.454 179.656 0.798
RESID 135 (A): CA 54.831 54.831 55.051 -0.220
RESID 135 (A): CB 17.922 17.922 18.281 -0.359
RESID 135 (A): H 8.027 8.027 7.700 0.327
RESID 136 (E): N 119.193 119.193 117.883 1.310
RESID 136 (E): HA 4.184 4.184 4.131 0.053
RESID 136 (E): C 179.003 179.003 178.465 0.538
RESID 136 (E): CA 58.546 58.546 58.503 0.043
RESID 136 (E): CB 29.330 29.330 29.389 -0.059
RESID 136 (E): H 7.943 7.943 7.593 0.350
RESID 137 (I): N 119.392 119.392 119.421 -0.029
RESID 137 (I): HA 3.712 3.712 3.871 -0.159
RESID 137 (I): C 177.681 177.681 177.759 -0.078
RESID 137 (I): CA 64.879 64.879 63.437 1.442
RESID 137 (I): CB 37.929 37.929 37.848 0.081
RESID 137 (I): H 7.908 7.908 8.056 -0.148
RESID 139 (K): N 119.181 119.181 114.322 4.859
RESID 139 (K): HA 4.028 4.028 4.226 -0.198
RESID 139 (K): C 178.523 178.523 177.451 1.072
RESID 139 (K): CA 58.839 58.839 57.121 1.718
RESID 139 (K): CB 32.704 32.704 32.749 -0.045
RESID 139 (K): H 7.849 7.849 7.564 0.285
RESID 140 (Q): N 118.425 118.425 114.235 4.190
RESID 140 (Q): HA 4.223 4.223 4.506 -0.283
RESID 140 (Q): C 176.396 176.396 177.536 -1.140
RESID 140 (Q): CA 57.173 57.173 56.069 1.104
RESID 140 (Q): CB 29.214 29.214 30.855 -1.641
RESID 140 (Q): H 8.051 8.051 7.509 0.542
RESID 141 (T): N 114.618 114.618 113.769 0.849
RESID 141 (T): HA 4.102 4.102 4.122 -0.020
RESID 141 (T): C 175.531 175.531 175.533 -0.002
RESID 141 (T): CA 64.179 64.179 65.399 -1.220
RESID 141 (T): CB 69.315 69.315 68.923 0.392
RESID 141 (T): H 8.129 8.129 7.840 0.289
RESID 142 (R): N 121.998 121.998 120.189 1.809
RESID 142 (R): HA 4.210 4.210 4.469 -0.259
RESID 142 (R): C 176.918 176.918 174.876 2.042
RESID 142 (R): CA 57.224 57.224 55.868 1.356
RESID 142 (R): CB 30.317 30.317 29.030 1.287
RESID 142 (R): H 8.087 8.087 8.424 -0.337
RESID 143 (A): N 122.684 122.684 121.727 0.957
RESID 143 (A): HA 4.207 4.207 4.707 -0.500
RESID 143 (A): C 178.376 178.376 174.952 3.424
RESID 143 (A): CA 53.303 53.303 51.419 1.884
RESID 143 (A): CB 18.612 18.612 20.990 -2.378
RESID 143 (A): H 7.923 7.923 7.732 0.191
RESID 144 (L): N 119.264 119.264 113.802 5.462
RESID 144 (L): HA 4.234 4.234 4.839 -0.605
RESID 144 (L): C 177.683 177.683 175.776 1.907
RESID 144 (L): CA 55.597 55.597 55.136 0.461
RESID 144 (L): CB 42.169 42.169 42.904 -0.735
RESID 144 (L): H 7.876 7.876 8.327 -0.451
RESID 145 (E): N 119.841 119.841 119.465 0.376
RESID 145 (E): HA 4.213 4.213 4.678 -0.465
RESID 145 (E): C 176.378 176.378 174.987 1.391
RESID 145 (E): CA 56.713 56.713 55.705 1.008
RESID 145 (E): CB 30.119 30.119 32.306 -2.187
RESID 145 (E): H 8.010 8.010 8.009 0.001
RESID 146 (L): N 121.776 121.776 121.307 0.469
RESID 146 (L): HA 4.297 4.297 4.796 -0.499
RESID 146 (L): C 176.918 176.918 174.988 1.930
RESID 146 (L): CA 55.151 55.151 54.051 1.100
RESID 146 (L): CB 42.301 42.301 44.251 -1.950
RESID 146 (L): H 7.962 7.962 7.987 -0.025
RESID 147 (V): N 121.369 121.369 119.588 1.781
RESID 147 (V): HA 4.353 4.353 4.894 -0.541
RESID 147 (V): C 174.160 174.160 173.497 0.663
RESID 147 (V): CA 59.838 59.838 60.854 -1.016
RESID 147 (V): CB 32.598 32.598 33.111 -0.513
RESID 147 (V): H 7.815 7.815 8.695 -0.880
RESID 148 (P): HA 4.376 4.376 4.946 -0.570
RESID 148 (P): CA 63.103 63.103 62.808 0.295
RESID 148 (P): CB 32.014 32.014 32.919 -0.905
RESID 149 (R): N 121.846 121.846 117.660 4.186
RESID 149 (R): HA 4.378 4.378 5.139 -0.761
RESID 149 (R): C 176.995 176.995 174.981 2.014
RESID 149 (R): CA 56.347 56.347 55.133 1.214
RESID 149 (R): CB 30.784 30.784 31.550 -0.766
RESID 149 (R): H 8.445 8.445 8.839 -0.395
RESID 150 (G): N 109.882 109.882 107.541 2.341
RESID 150 (G): C 174.014 174.014 173.095 0.919
RESID 150 (G): CA 45.088 45.088 44.338 0.750
RESID 150 (G): H 8.439 8.439 8.876 -0.437
RESID 151 (S): N 115.455 115.455 113.537 1.918
RESID 151 (S): HA 4.454 4.454 4.638 -0.184
RESID 151 (S): C 174.617 174.617 173.567 1.050
RESID 151 (S): CA 58.269 58.269 58.078 0.191
RESID 151 (S): CB 63.863 63.863 64.928 -1.065
RESID 151 (S): H 8.149 8.149 8.090 0.059
RESID 152 (H): N 121.149 121.149 121.291 -0.142
RESID 152 (H): HA 4.065 4.065 4.232 -0.167
RESID 152 (H): C 175.965 175.965 174.262 1.703
RESID 152 (H): CA 62.285 62.285 56.986 5.299
RESID 152 (H): CB 32.655 32.655 28.244 4.412
RESID 152 (H): H 8.099 8.099 8.718 -0.619
RESID 153 (H): N 123.763 123.763 111.853 11.910
RESID 153 (H): HA 4.524 4.524 4.186 0.338
RESID 153 (H): C 176.028 176.028 175.029 0.999
RESID 153 (H): CA 56.388 56.388 57.629 -1.241
RESID 153 (H): CB 30.514 30.514 27.529 2.985
RESID 153 (H): H 8.348 8.348 8.009 0.339
N HA C CA CB H
RESID 4 (L): 5.821 0.498 ----- -3.815 ----- -0.515
RESID 5 (P): -0.180 -0.005 1.934 -0.900 0.548 -0.303
RESID 6 (G): 4.485 -0.455 -0.188 0.644 -1.337 0.608
RESID 7 (N): 1.599 -0.503 -0.960 -0.035 -1.580 0.424
RESID 8 (K): 0.254 -0.292 0.820 -4.469 2.406 -0.295
RESID 9 (D): ----- 0.016 0.811 -0.394 0.844 -----
RESID 10 (K): 5.292 -0.629 -0.516 1.224 -1.035 0.375
RESID 11 (K): 0.755 0.003 -0.243 -5.149 2.255 0.689
RESID 12 (A): ----- -0.050 -0.303 -1.136 0.733 -----
RESID 13 (S): 1.758 0.027 -1.662 -2.889 0.628 0.444
RESID 14 (L): 3.465 -0.048 1.619 0.572 -0.182 0.213
RESID 15 (K): 4.606 0.181 -2.632 -1.942 0.549 0.826
RESID 16 (K): 2.389 -0.305 -1.100 -3.299 0.429 0.291
RESID 17 (S): 11.939 -0.269 -2.615 -1.272 -0.043 0.820
RESID 18 (P): -6.690 0.849 0.418 -0.944 ----- 1.426
RESID 19 (A): 0.593 0.090 -0.678 -2.291 0.056 0.829
RESID 20 (K): 2.688 -0.008 -0.712 -2.184 0.697 0.505
RESID 21 (V): 8.136 -0.037 -0.750 -1.102 1.958 0.819
RESID 22 (Q): 7.665 -0.318 -0.749 -0.520 -0.801 0.742
RESID 23 (S): -0.651 -0.000 2.314 -0.693 ----- -0.145
RESID 24 (K): 3.858 -0.361 0.281 3.251 -1.486 1.106
RESID 25 (D): -7.695 0.022 -0.609 -1.623 0.506 -0.758
RESID 26 (R): -0.404 0.119 -1.817 -2.690 -0.257 0.313
RESID 27 (D): 1.277 0.311 -1.122 -1.776 0.631 0.103
RESID 28 (M): 3.041 0.192 1.140 -0.502 ----- 0.247
RESID 29 (G): -2.405 -0.086 -1.484 -0.345 -1.491 0.659
RESID 30 (A): 1.233 -0.037 0.535 0.123 -0.539 0.774
RESID 31 (A): 0.388 0.117 0.846 0.658 -0.184 0.001
RESID 32 (L): -2.363 -0.230 -0.545 -2.009 -0.120 -0.325
RESID 33 (R): -3.049 -0.326 1.856 2.686 0.308 0.602
RESID 34 (S): -0.831 -0.145 0.197 0.419 0.563 -0.338
RESID 35 (A): 0.057 -0.148 0.156 -2.078 -1.121 0.096
RESID 36 (Y): -8.178 -0.517 -2.001 -2.869 0.583 -0.452
RESID 37 (Q): 2.428 0.125 0.377 0.329 -0.078 -0.951
RESID 38 (K): 0.019 -0.304 1.794 1.375 -0.934 0.772
RESID 39 (T): 3.502 -0.623 -0.625 4.674 -1.040 -0.261
RESID 40 (I): -8.854 -0.017 0.114 -2.808 -1.384 -0.616
RESID 41 (E): 0.576 -0.443 1.357 -0.180 0.191 -1.020
RESID 42 (E): 0.909 -0.582 2.849 0.122 1.550 -0.805
RESID 43 (Q): ----- -0.263 0.209 -1.137 -0.017 -----
RESID 44 (V): 9.145 -0.146 -3.339 -2.365 0.495 0.360
RESID 45 (P): -0.955 -0.116 -0.204 0.526 0.888 0.256
RESID 46 (D): 2.297 -0.440 3.370 6.919 -1.285 1.262
RESID 47 (E): ----- -0.308 4.411 3.404 -2.534 -----
RESID 48 (M): -4.562 -0.542 1.256 4.054 -0.966 -0.978
RESID 49 (L): -0.047 -0.370 2.877 2.671 -1.587 -0.422
RESID 50 (D): 6.427 -0.378 4.081 6.325 -2.828 1.145
RESID 51 (L): -2.384 -0.246 1.949 2.298 0.234 -1.377
RESID 52 (L): ----- -0.148 5.258 2.224 -1.492 -----
RESID 53 (N): 4.580 0.143 1.155 2.431 -0.988 0.398
RESID 54 (K): -1.601 0.078 -0.202 -1.371 0.311 0.165
RESID 55 (L): 0.699 0.577 -1.658 -3.123 ----- -0.063
RESID 56 (A): 0.840 -0.032 -3.087 -2.416 0.742 -0.072
RESID 57 (L): 0.605 -0.142 -4.323 0.284 1.205 -0.327
RESID 58 (E): 1.480 0.349 -2.839 -3.659 1.121 -0.396
RESID 59 (L): 5.087 0.190 -2.600 -1.377 0.888 0.886
RESID 60 (V): 0.438 0.363 -3.858 -5.532 0.464 0.201
RESID 61 (P): -0.442 0.149 0.236 -2.563 0.962 0.093
RESID 62 (R): 6.937 -0.017 3.530 -0.483 ----- 0.259
RESID 63 (I): 2.995 -0.151 1.524 0.865 -0.021 0.244
RESID 64 (W): 0.340 -0.258 0.558 -0.741 -0.674 0.882
RESID 65 (A): -0.195 -0.331 0.792 -0.074 0.114 0.616
RESID 66 (S): -2.535 -0.064 -0.710 -0.156 0.206 -0.246
RESID 67 (A): -0.615 0.133 -0.631 -1.628 0.318 -0.278
RESID 68 (N): 0.566 -0.194 -0.434 -1.770 0.116 0.022
RESID 69 (A): 4.088 -0.303 0.904 1.024 -0.014 0.416
RESID 70 (D): 0.132 -0.069 0.100 0.719 -1.087 0.422
RESID 71 (G): 0.441 ----- 0.229 0.449 ----- 0.258
RESID 72 (E): 0.338 -0.306 1.263 1.859 -2.333 0.041
RESID 73 (A): 4.661 0.276 0.396 -1.119 1.970 -0.537
RESID 74 (Q): 2.154 0.347 -0.829 -1.381 0.527 -0.067
RESID 75 (T): 4.906 -0.099 0.515 -0.278 0.889 0.392
RESID 76 (S): 2.795 0.236 1.050 -0.143 1.054 -0.199
RESID 77 (Q): 3.464 0.230 0.863 -1.447 -0.168 0.567
RESID 78 (S): -0.450 -0.486 0.941 1.908 -2.167 -0.066
RESID 79 (D): 1.774 -0.188 0.501 0.091 -0.907 -0.246
RESID 80 (A): 1.229 0.070 -1.009 0.228 -0.101 0.324
RESID 81 (E): 0.500 0.284 0.274 -1.373 1.335 -0.168
RESID 82 (G): 1.917 ----- 0.676 0.292 ----- 0.267
RESID 83 (T): 1.038 -0.471 1.510 1.973 -0.544 0.528
RESID 84 (E): 4.374 -0.573 0.457 1.836 -1.135 0.642
RESID 85 (A): -1.475 -0.308 0.959 0.689 -0.392 -0.404
RESID 86 (V): -0.274 -0.181 1.704 1.260 0.079 -0.281
RESID 87 (A): 4.501 -0.455 1.542 1.776 -0.389 0.513
RESID 88 (R): -2.911 -0.433 1.557 1.556 -0.834 0.729
RESID 89 (A): -0.565 -0.079 1.145 0.291 -0.297 -0.490
RESID 90 (R): 4.135 -0.357 3.137 2.194 -2.076 -0.214
RESID 91 (L): 0.046 -0.481 2.950 3.427 -1.560 0.536
RESID 92 (A): -2.115 -0.178 0.477 0.449 0.731 -0.063
RESID 93 (R): -1.836 -0.327 ----- 0.400 0.288 -0.574
RESID 94 (M): 1.261 -0.352 1.014 1.163 -0.661 -0.136
RESID 95 (T): -2.573 0.041 -0.833 -1.428 -0.401 0.146
RESID 96 (P): ----- 0.229 ----- 1.316 0.115 -----
RESID 97 (L): 2.793 -0.400 1.305 2.790 -0.700 0.848
RESID 98 (S): -2.056 -0.155 0.712 0.471 -0.114 -0.482
RESID 100 (Q): -2.855 -0.224 -0.569 1.761 1.751 0.753
RESID 101 (A): -3.030 -0.362 0.336 1.384 0.645 0.393
RESID 102 (L): -2.211 -0.160 -0.383 0.193 -0.347 0.598
RESID 103 (L): 5.063 -0.202 3.106 1.867 0.841 1.248
RESID 104 (L): 1.402 -0.514 0.628 3.236 -0.905 1.929
RESID 105 (T): -1.238 0.305 1.427 -0.401 -1.074 -0.197
RESID 106 (A): 0.494 -0.291 0.832 1.258 -1.770 0.433
RESID 107 (M): -0.392 -0.386 1.970 2.740 1.182 -0.493
RESID 108 (E): -7.753 -0.504 0.818 -0.417 0.444 0.300
RESID 109 (G): -4.235 ----- ----- 0.309 ----- -1.683
RESID 110 (F): -0.618 0.191 -0.271 1.895 -0.581 0.448
RESID 111 (S): -0.480 -0.099 ----- -1.391 -0.783 0.717
RESID 112 (P): ----- -0.396 ----- 1.470 -0.369 -----
RESID 113 (E): -2.511 -0.090 0.912 0.647 -0.585 0.068
RESID 114 (D): 3.367 -0.216 ----- 0.252 -0.680 0.200
RESID 115 (A): 0.064 -0.651 -0.409 0.412 -0.621 0.889
RESID 116 (A): 0.387 -0.541 0.967 1.328 -1.080 0.815
RESID 117 (Y): -1.821 -0.117 0.735 -0.841 -1.238 -0.568
RESID 118 (L): 0.084 -0.628 2.172 2.687 -0.040 0.004
RESID 119 (I): -0.203 -0.260 -1.192 0.647 -1.629 0.706
RESID 120 (E): -0.780 -0.216 0.547 -0.222 -0.402 -0.605
RESID 121 (V): -1.612 0.126 0.329 -0.556 -0.234 -0.273
RESID 122 (D): 0.014 -0.108 0.534 0.536 -0.529 -0.447
RESID 123 (T): 0.944 -0.511 -0.106 1.236 -0.667 0.045
RESID 124 (S): 0.164 -0.394 -0.020 0.676 -0.778 -0.041
RESID 125 (E): -0.750 0.057 -0.324 -0.833 -0.129 0.050
RESID 126 (V): -0.462 -0.316 -0.812 0.901 -0.101 0.037
RESID 127 (E): -2.637 0.009 0.384 -0.024 0.003 0.068
RESID 128 (T): -0.725 -0.181 -0.568 -0.039 -0.201 0.144
RESID 129 (L): 0.693 -0.146 ----- -0.170 0.353 0.326
RESID 130 (V): 5.172 -0.301 -0.158 1.333 0.220 0.199
RESID 131 (T): -1.939 -0.175 ----- -0.403 0.029 0.534
RESID 132 (E): 1.250 0.039 -1.311 0.550 -0.153 0.283
RESID 133 (A): 0.368 0.026 0.680 0.253 1.129 0.541
RESID 134 (L): -0.209 -0.130 0.863 -0.197 0.528 0.266
RESID 135 (A): -0.192 0.096 0.798 -0.220 -0.359 0.327
RESID 136 (E): 1.310 0.053 0.538 0.043 -0.059 0.350
RESID 137 (I): -0.029 -0.159 -0.078 1.442 0.081 -0.148
RESID 139 (K): 4.859 -0.198 1.072 1.718 -0.045 0.285
RESID 140 (Q): 4.190 -0.283 -1.140 1.104 -1.641 0.542
RESID 141 (T): 0.849 -0.020 -0.002 -1.220 0.392 0.289
RESID 142 (R): 1.809 -0.259 2.042 1.356 1.287 -0.337
RESID 143 (A): 0.957 -0.500 3.424 1.884 -2.378 0.191
RESID 144 (L): 5.462 -0.605 1.907 0.461 -0.735 -0.451
RESID 145 (E): 0.376 -0.465 1.391 1.008 -2.187 0.001
RESID 146 (L): 0.469 -0.499 1.930 1.100 -1.950 -0.025
RESID 147 (V): 1.781 -0.541 0.663 -1.016 -0.513 -0.880
RESID 148 (P): ----- -0.570 ----- 0.295 -0.905 -----
RESID 149 (R): 4.186 -0.761 2.014 1.214 -0.766 -0.395
RESID 150 (G): 2.341 ----- 0.919 0.750 ----- -0.437
RESID 151 (S): 1.918 -0.184 1.050 0.191 -1.065 0.059
RESID 152 (H): -0.142 -0.167 1.703 5.299 4.412 -0.619
RESID 153 (H): 11.910 0.338 0.999 -1.241 2.985 0.339
DATA CS_STAT_INFO N RMS: 3.344 ppm Count: 190 Average Difference: -0.520 +/- 3.312 ppm
DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 218 Average Difference: 0.153 +/- 0.274 ppm
DATA CS_STAT_INFO C RMS: 1.499 ppm Count: 181 Average Difference: -0.395 +/- 1.451 ppm
DATA CS_STAT_INFO CA RMS: 1.862 ppm Count: 208 Average Difference: -0.352 +/- 1.833 ppm
DATA CS_STAT_INFO CB RMS: 1.048 ppm Count: 189 Average Difference: 0.106 +/- 1.045 ppm
DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 190 Average Difference: -0.141 +/- 0.547 ppm
############################################################################
For conformer 12:
Atom Original Corrected SPARTA Difference
RESID 3 (D): N 122.013 122.013 122.823 -0.810
RESID 3 (D): HA 4.586 4.586 4.616 -0.030
RESID 3 (D): C 175.426 175.426 177.451 -2.025
RESID 3 (D): CA 53.846 53.846 55.791 -1.945
RESID 3 (D): CB 41.124 41.124 41.071 0.053
RESID 3 (D): H 8.360 8.360 8.675 -0.315
RESID 4 (L): N 123.673 123.673 118.578 5.095
RESID 4 (L): HA 4.593 4.593 4.094 0.499
RESID 4 (L): CA 52.936 52.936 56.512 -3.576
RESID 4 (L): H 8.107 8.107 7.758 0.349
RESID 5 (P): N 118.346 118.346 117.949 0.397
RESID 5 (P): HA 4.367 4.367 4.268 0.099
RESID 5 (P): C 178.736 178.736 176.538 2.198
RESID 5 (P): CA 63.531 63.531 64.583 -1.052
RESID 5 (P): CB 31.807 31.807 31.435 0.372
RESID 5 (P): H 7.472 7.472 7.586 -0.114
RESID 6 (G): N 108.470 108.470 103.939 4.531
RESID 6 (G): HA 4.164 4.164 4.579 -0.415
RESID 6 (G): C 174.204 174.204 174.135 0.069
RESID 6 (G): CA 45.368 45.368 44.687 0.681
RESID 6 (G): CB 29.312 29.312 30.401 -1.089
RESID 6 (G): H 8.412 8.412 7.708 0.704
RESID 7 (N): N 118.687 118.687 119.356 -0.669
RESID 7 (N): HA 4.655 4.655 5.106 -0.451
RESID 7 (N): C 175.692 175.692 176.190 -0.498
RESID 7 (N): CA 53.475 53.475 54.330 -0.855
RESID 7 (N): CB 38.900 38.900 39.850 -0.950
RESID 7 (N): H 8.173 8.173 7.712 0.462
RESID 8 (K): N 121.405 121.405 120.735 0.670
RESID 8 (K): HA 3.962 3.962 4.200 -0.238
RESID 8 (K): C 176.401 176.401 175.598 0.803
RESID 8 (K): CA 56.785 56.785 60.851 -4.066
RESID 8 (K): CB 32.645 32.645 30.101 2.544
RESID 8 (K): H 8.279 8.279 8.278 0.001
RESID 9 (D): HA 4.546 4.546 4.374 0.172
RESID 9 (D): C 176.380 176.380 175.123 1.257
RESID 9 (D): CA 54.393 54.393 55.007 -0.614
RESID 9 (D): CB 41.121 41.121 40.100 1.021
RESID 10 (K): N 121.832 121.832 114.183 7.649
RESID 10 (K): HA 4.234 4.234 3.570 0.664
RESID 10 (K): C 176.819 176.819 176.487 0.332
RESID 10 (K): CA 56.434 56.434 53.718 2.716
RESID 10 (K): CB 32.708 32.708 34.556 -1.847
RESID 10 (K): H 8.134 8.134 7.297 0.837
RESID 11 (K): N 121.835 121.835 123.210 -1.375
RESID 11 (K): HA 4.216 4.216 4.215 0.001
RESID 11 (K): C 176.659 176.659 175.764 0.895
RESID 11 (K): CA 56.667 56.667 60.675 -4.008
RESID 11 (K): CB 32.704 32.704 30.569 2.135
RESID 11 (K): H 8.248 8.248 7.260 0.988
RESID 12 (A): HA 4.289 4.289 4.268 0.021
RESID 12 (A): C 177.932 177.932 178.527 -0.595
RESID 12 (A): CA 52.578 52.578 53.702 -1.124
RESID 12 (A): CB 19.255 19.255 18.035 1.220
RESID 13 (S): N 114.878 114.878 113.826 1.052
RESID 13 (S): HA 4.437 4.437 4.357 0.080
RESID 13 (S): C 174.743 174.743 176.244 -1.501
RESID 13 (S): CA 58.371 58.371 59.160 -0.789
RESID 13 (S): CB 63.783 63.783 62.276 1.507
RESID 13 (S): H 8.236 8.236 7.310 0.926
RESID 14 (L): N 121.148 121.148 117.594 3.554
RESID 14 (L): HA 3.782 3.782 3.561 0.221
RESID 14 (L): C 179.161 179.161 177.672 1.489
RESID 14 (L): CA 57.467 57.467 56.221 1.246
RESID 14 (L): CB 41.541 41.541 41.153 0.388
RESID 14 (L): H 8.040 8.040 7.545 0.495
RESID 15 (K): N 123.130 123.130 118.321 4.809
RESID 15 (K): HA 4.237 4.237 4.079 0.158
RESID 15 (K): C 176.334 176.334 178.641 -2.307
RESID 15 (K): CA 56.543 56.543 58.035 -1.492
RESID 15 (K): CB 32.769 32.769 33.172 -0.404
RESID 15 (K): H 8.219 8.219 7.989 0.230
RESID 16 (K): N 122.779 122.779 120.136 2.643
RESID 16 (K): HA 3.719 3.719 4.067 -0.348
RESID 16 (K): C 176.341 176.341 177.422 -1.081
RESID 16 (K): CA 55.883 55.883 58.990 -3.107
RESID 16 (K): CB 33.040 33.040 32.380 0.660
RESID 16 (K): H 8.256 8.256 8.049 0.207
RESID 17 (S): N 119.025 119.025 107.368 11.657
RESID 17 (S): HA 4.325 4.325 4.536 -0.211
RESID 17 (S): C 172.585 172.585 174.064 -1.479
RESID 17 (S): CA 55.976 55.976 57.154 -1.178
RESID 17 (S): CB 63.318 63.318 63.654 -0.336
RESID 17 (S): H 8.331 8.331 7.217 1.114
RESID 18 (P): N 103.076 103.076 108.690 -5.614
RESID 18 (P): HA 4.400 4.400 4.026 0.374
RESID 18 (P): C 176.036 176.036 175.962 0.074
RESID 18 (P): CA 63.136 63.136 63.801 -0.665
RESID 18 (P): H 8.817 8.817 7.236 1.581
RESID 19 (A): N 124.279 124.279 123.562 0.717
RESID 19 (A): HA 4.236 4.236 4.204 0.032
RESID 19 (A): C 177.651 177.651 179.020 -1.369
RESID 19 (A): CA 52.376 52.376 54.734 -2.358
RESID 19 (A): CB 19.176 19.176 19.017 0.159
RESID 19 (A): H 8.269 8.269 7.378 0.891
RESID 20 (K): N 120.932 120.932 116.868 4.064
RESID 20 (K): HA 4.298 4.298 4.323 -0.025
RESID 20 (K): C 176.473 176.473 176.026 0.447
RESID 20 (K): CA 56.169 56.169 57.227 -1.058
RESID 20 (K): CB 32.979 32.979 32.107 0.872
RESID 20 (K): H 8.248 8.248 8.262 -0.014
RESID 21 (V): N 121.877 121.877 114.833 7.044
RESID 21 (V): HA 4.070 4.070 4.469 -0.399
RESID 21 (V): C 175.993 175.993 174.580 1.413
RESID 21 (V): CA 62.129 62.129 62.871 -0.742
RESID 21 (V): CB 32.790 32.790 33.512 -0.722
RESID 21 (V): H 8.125 8.125 7.544 0.581
RESID 22 (Q): N 124.587 124.587 115.233 9.354
RESID 22 (Q): HA 4.369 4.369 4.713 -0.344
RESID 22 (Q): C 175.871 175.871 177.172 -1.301
RESID 22 (Q): CA 55.548 55.548 54.890 0.658
RESID 22 (Q): CB 29.585 29.585 30.540 -0.955
RESID 22 (Q): H 8.517 8.517 7.869 0.648
RESID 23 (S): N 117.746 117.746 117.824 -0.078
RESID 23 (S): HA 4.396 4.396 4.239 0.157
RESID 23 (S): C 174.940 174.940 173.515 1.425
RESID 23 (S): CA 58.344 58.344 58.984 -0.640
RESID 23 (S): H 8.397 8.397 8.089 0.308
RESID 24 (K): N 123.103 123.103 119.161 3.942
RESID 24 (K): HA 4.273 4.273 4.864 -0.591
RESID 24 (K): C 176.597 176.597 176.199 0.398
RESID 24 (K): CA 57.039 57.039 54.260 2.779
RESID 24 (K): CB 32.618 32.618 33.758 -1.140
RESID 24 (K): H 8.483 8.483 7.303 1.180
RESID 25 (D): N 119.685 119.685 126.744 -7.059
RESID 25 (D): HA 4.436 4.436 4.404 0.032
RESID 25 (D): C 176.404 176.404 177.586 -1.182
RESID 25 (D): CA 55.057 55.057 56.788 -1.731
RESID 25 (D): CB 40.908 40.908 40.684 0.224
RESID 25 (D): H 8.314 8.314 9.196 -0.882
RESID 26 (R): N 120.347 120.347 120.346 0.001
RESID 26 (R): HA 4.200 4.200 4.162 0.038
RESID 26 (R): C 176.240 176.240 178.289 -2.049
RESID 26 (R): CA 56.717 56.717 58.709 -1.992
RESID 26 (R): CB 30.282 30.282 30.377 -0.095
RESID 26 (R): H 8.049 8.049 7.812 0.237
RESID 27 (D): N 120.620 120.620 119.538 1.082
RESID 27 (D): HA 4.591 4.591 4.438 0.153
RESID 27 (D): C 177.118 177.118 178.636 -1.518
RESID 27 (D): CA 54.541 54.541 56.535 -1.994
RESID 27 (D): CB 41.077 41.077 40.687 0.390
RESID 27 (D): H 8.126 8.126 7.646 0.480
RESID 28 (M): N 122.891 122.891 118.802 4.089
RESID 28 (M): HA 4.392 4.392 4.253 0.139
RESID 28 (M): C 178.263 178.263 177.250 1.013
RESID 28 (M): CA 56.829 56.829 57.344 -0.515
RESID 28 (M): H 8.607 8.607 8.593 0.014
RESID 29 (G): N 107.365 107.365 109.843 -2.478
RESID 29 (G): HA 4.361 4.361 4.512 -0.151
RESID 29 (G): C 175.260 175.260 176.652 -1.392
RESID 29 (G): CA 48.237 48.237 48.514 -0.277
RESID 29 (G): CB 39.538 39.538 41.209 -1.671
RESID 29 (G): H 8.641 8.641 7.820 0.821
RESID 30 (A): N 123.752 123.752 121.968 1.784
RESID 30 (A): HA 3.971 3.971 4.165 -0.194
RESID 30 (A): C 180.548 180.548 179.911 0.637
RESID 30 (A): CA 54.957 54.957 53.894 1.063
RESID 30 (A): CB 18.068 18.068 18.098 -0.030
RESID 30 (A): H 7.972 7.972 7.322 0.650
RESID 31 (A): N 121.802 121.802 123.132 -1.330
RESID 31 (A): HA 4.098 4.098 4.054 0.044
RESID 31 (A): C 181.104 181.104 179.673 1.431
RESID 31 (A): CA 55.114 55.114 55.792 -0.678
RESID 31 (A): CB 18.059 18.059 18.730 -0.670
RESID 31 (A): H 7.939 7.939 8.352 -0.413
RESID 32 (L): N 119.688 119.688 120.748 -1.060
RESID 32 (L): HA 4.009 4.009 4.173 -0.164
RESID 32 (L): C 178.190 178.190 178.873 -0.683
RESID 32 (L): CA 57.940 57.940 59.326 -1.386
RESID 32 (L): CB 41.814 41.814 41.505 0.309
RESID 32 (L): H 8.307 8.307 7.889 0.418
RESID 33 (R): N 116.246 116.246 119.657 -3.411
RESID 33 (R): HA 3.838 3.838 4.163 -0.325
RESID 33 (R): C 180.166 180.166 178.299 1.867
RESID 33 (R): CA 61.569 61.569 59.047 2.522
RESID 33 (R): CB 30.611 30.611 30.233 0.378
RESID 33 (R): H 8.423 8.423 7.676 0.747
RESID 34 (S): N 113.170 113.170 114.505 -1.335
RESID 34 (S): HA 4.252 4.252 4.380 -0.128
RESID 34 (S): C 176.666 176.666 176.585 0.081
RESID 34 (S): CA 61.557 61.557 61.282 0.274
RESID 34 (S): CB 62.846 62.846 62.309 0.537
RESID 34 (S): H 8.117 8.117 8.615 -0.498
RESID 35 (A): N 122.963 122.963 122.513 0.450
RESID 35 (A): HA 3.933 3.933 4.038 -0.105
RESID 35 (A): C 178.921 178.921 178.499 0.422
RESID 35 (A): CA 54.458 54.458 55.962 -1.504
RESID 35 (A): CB 17.949 17.949 18.934 -0.985
RESID 35 (A): H 7.705 7.705 7.618 0.087
RESID 36 (Y): N 112.831 112.831 120.753 -7.922
RESID 36 (Y): HA 3.929 3.929 4.464 -0.535
RESID 36 (Y): C 175.716 175.716 177.908 -2.192
RESID 36 (Y): CA 57.752 57.752 60.287 -2.535
RESID 36 (Y): CB 38.555 38.555 38.152 0.403
RESID 36 (Y): H 7.203 7.203 7.586 -0.383
RESID 37 (Q): N 121.418 121.418 120.448 0.970
RESID 37 (Q): HA 4.158 4.158 4.059 0.099
RESID 37 (Q): C 177.510 177.510 177.078 0.432
RESID 37 (Q): CA 58.648 58.648 58.115 0.533
RESID 37 (Q): CB 28.301 28.301 28.498 -0.197
RESID 37 (Q): H 7.208 7.208 8.141 -0.933
RESID 38 (K): N 117.107 117.107 117.305 -0.198
RESID 38 (K): HA 3.985 3.985 4.259 -0.274
RESID 38 (K): C 179.007 179.007 177.293 1.714
RESID 38 (K): CA 59.160 59.160 58.001 1.159
RESID 38 (K): CB 31.695 31.695 32.378 -0.683
RESID 38 (K): H 8.443 8.443 7.710 0.733
RESID 39 (T): N 113.151 113.151 109.843 3.308
RESID 39 (T): HA 3.800 3.800 4.373 -0.573
RESID 39 (T): C 175.621 175.621 176.182 -0.561
RESID 39 (T): CA 67.238 67.238 62.569 4.669
RESID 39 (T): CB 69.537 69.537 70.578 -1.040
RESID 39 (T): H 7.610 7.610 7.784 -0.174
RESID 40 (I): N 114.958 114.958 123.584 -8.626
RESID 40 (I): HA 3.749 3.749 3.819 -0.070
RESID 40 (I): C 176.415 176.415 176.378 0.037
RESID 40 (I): CA 61.895 61.895 64.840 -2.945
RESID 40 (I): CB 36.414 36.414 37.169 -0.755
RESID 40 (I): H 7.132 7.132 7.823 -0.691
RESID 41 (E): N 118.462 118.462 117.660 0.802
RESID 41 (E): HA 4.127 4.127 4.544 -0.417
RESID 41 (E): C 176.616 176.616 175.110 1.506
RESID 41 (E): CA 56.205 56.205 56.492 -0.286
RESID 41 (E): CB 30.398 30.398 30.455 -0.057
RESID 41 (E): H 7.117 7.117 8.220 -1.103
RESID 42 (E): N 120.052 120.052 118.956 1.096
RESID 42 (E): HA 4.138 4.138 4.881 -0.743
RESID 42 (E): C 176.811 176.811 174.028 2.783
RESID 42 (E): CA 56.154 56.154 55.637 0.517
RESID 42 (E): CB 30.896 30.896 29.859 1.037
RESID 42 (E): H 7.057 7.057 7.797 -0.740
RESID 43 (Q): HA 4.114 4.114 4.426 -0.312
RESID 43 (Q): C 176.198 176.198 175.639 0.559
RESID 43 (Q): CA 55.861 55.861 57.150 -1.289
RESID 43 (Q): CB 28.830 28.830 28.431 0.399
RESID 44 (V): N 126.691 126.691 118.812 7.879
RESID 44 (V): HA 3.938 3.938 4.148 -0.210
RESID 44 (V): C 173.781 173.781 176.459 -2.678
RESID 44 (V): CA 61.374 61.374 64.030 -2.656
RESID 44 (V): CB 32.050 32.050 31.230 0.820
RESID 44 (V): H 8.584 8.584 8.731 -0.147
RESID 45 (P): N 116.921 116.921 117.100 -0.179
RESID 45 (P): HA 4.329 4.329 4.618 -0.289
RESID 45 (P): C 177.782 177.782 176.449 1.333
RESID 45 (P): CA 63.158 63.158 62.370 0.789
RESID 45 (P): CB 33.342 33.342 32.577 0.765
RESID 45 (P): H 8.033 8.033 7.606 0.427
RESID 46 (D): N 125.229 125.229 122.230 2.999
RESID 46 (D): HA 4.220 4.220 5.125 -0.905
RESID 46 (D): C 177.904 177.904 174.249 3.655
RESID 46 (D): CA 58.082 58.082 50.814 7.268
RESID 46 (D): CB 40.505 40.505 41.937 -1.432
RESID 46 (D): H 8.856 8.856 7.777 1.079
RESID 47 (E): HA 4.140 4.140 4.587 -0.447
RESID 47 (E): C 179.690 179.690 175.818 3.872
RESID 47 (E): CA 59.409 59.409 55.938 3.471
RESID 47 (E): CB 28.722 28.722 31.326 -2.604
RESID 48 (M): N 115.509 115.509 116.932 -1.423
RESID 48 (M): HA 4.040 4.040 4.489 -0.449
RESID 48 (M): C 177.155 177.155 176.006 1.149
RESID 48 (M): CA 59.219 59.219 54.644 4.575
RESID 48 (M): CB 31.918 31.918 32.232 -0.314
RESID 48 (M): H 7.424 7.424 8.434 -1.010
RESID 49 (L): N 120.007 120.007 119.956 0.051
RESID 49 (L): HA 3.883 3.883 4.208 -0.325
RESID 49 (L): C 179.486 179.486 176.295 3.191
RESID 49 (L): CA 57.948 57.948 55.854 2.094
RESID 49 (L): CB 40.524 40.524 42.354 -1.830
RESID 49 (L): H 7.509 7.509 7.871 -0.362
RESID 50 (D): N 118.443 118.443 111.163 7.280
RESID 50 (D): HA 4.331 4.331 4.757 -0.426
RESID 50 (D): C 178.881 178.881 174.609 4.272
RESID 50 (D): CA 57.361 57.361 50.732 6.629
RESID 50 (D): CB 40.975 40.975 44.203 -3.228
RESID 50 (D): H 8.412 8.412 7.323 1.089
RESID 51 (L): N 118.483 118.483 120.809 -2.326
RESID 51 (L): HA 3.986 3.986 4.301 -0.315
RESID 51 (L): C 178.678 178.678 176.688 1.990
RESID 51 (L): CA 58.075 58.075 55.649 2.426
RESID 51 (L): CB 42.422 42.422 42.358 0.064
RESID 51 (L): H 6.918 6.918 8.292 -1.374
RESID 52 (L): HA 3.876 3.876 4.194 -0.318
RESID 52 (L): C 180.304 180.304 175.411 4.893
RESID 52 (L): CA 58.043 58.043 55.942 2.101
RESID 52 (L): CB 40.890 40.890 42.242 -1.352
RESID 53 (N): N 117.281 117.281 112.955 4.326
RESID 53 (N): HA 4.434 4.434 4.681 -0.247
RESID 53 (N): C 177.479 177.479 176.161 1.318
RESID 53 (N): CA 55.288 55.288 53.019 2.269
RESID 53 (N): CB 37.923 37.923 39.118 -1.195
RESID 53 (N): H 8.103 8.103 7.795 0.308
RESID 54 (K): N 118.878 118.878 121.232 -2.354
RESID 54 (K): HA 4.198 4.198 4.291 -0.093
RESID 54 (K): C 177.907 177.907 177.836 0.071
RESID 54 (K): CA 57.932 57.932 59.438 -1.506
RESID 54 (K): CB 32.590 32.590 32.458 0.133
RESID 54 (K): H 7.549 7.549 7.794 -0.245
RESID 55 (L): N 120.666 120.666 119.205 1.461
RESID 55 (L): HA 4.496 4.496 4.109 0.387
RESID 55 (L): C 176.584 176.584 178.467 -1.883
RESID 55 (L): CA 53.840 53.840 57.147 -3.307
RESID 55 (L): H 7.461 7.461 7.554 -0.093
RESID 56 (A): N 124.628 124.628 124.293 0.335
RESID 56 (A): HA 4.374 4.374 4.313 0.061
RESID 56 (A): C 177.003 177.003 180.058 -3.055
RESID 56 (A): CA 52.737 52.737 55.685 -2.948
RESID 56 (A): CB 18.967 18.967 18.403 0.564
RESID 56 (A): H 7.630 7.630 7.851 -0.221
RESID 57 (L): N 119.043 119.043 117.193 1.850
RESID 57 (L): HA 4.348 4.348 4.529 -0.181
RESID 57 (L): C 175.812 175.812 180.016 -4.204
RESID 57 (L): CA 55.147 55.147 54.790 0.357
RESID 57 (L): CB 42.248 42.248 40.940 1.308
RESID 57 (L): H 7.573 7.573 7.512 0.061
RESID 58 (E): N 120.784 120.784 120.652 0.132
RESID 58 (E): HA 4.431 4.431 4.110 0.321
RESID 58 (E): C 176.211 176.211 179.004 -2.793
RESID 58 (E): CA 55.288 55.288 58.940 -3.652
RESID 58 (E): CB 30.453 30.453 29.277 1.176
RESID 58 (E): H 8.292 8.292 8.258 0.034
RESID 59 (L): N 124.198 124.198 119.030 5.168
RESID 59 (L): HA 4.440 4.440 4.213 0.227
RESID 59 (L): C 176.758 176.758 178.575 -1.817
RESID 59 (L): CA 55.124 55.124 55.725 -0.601
RESID 59 (L): CB 42.304 42.304 41.245 1.059
RESID 59 (L): H 8.569 8.569 8.075 0.494
RESID 60 (V): N 122.364 122.364 122.232 0.132
RESID 60 (V): HA 4.429 4.429 3.996 0.433
RESID 60 (V): C 174.215 174.215 178.074 -3.859
RESID 60 (V): CA 59.799 59.799 65.493 -5.694
RESID 60 (V): CB 32.682 32.682 32.333 0.349
RESID 60 (V): H 8.087 8.087 7.803 0.284
RESID 61 (P): N 119.284 119.284 119.062 0.222
RESID 61 (P): HA 4.414 4.414 4.169 0.245
RESID 61 (P): C 178.983 178.983 178.585 0.398
RESID 61 (P): CA 63.324 63.324 65.804 -2.480
RESID 61 (P): CB 32.053 32.053 31.331 0.722
RESID 61 (P): H 8.786 8.786 8.415 0.371
RESID 62 (R): N 126.605 126.605 120.268 6.337
RESID 62 (R): HA 4.151 4.151 4.130 0.021
RESID 62 (R): C 181.116 181.116 177.862 3.254
RESID 62 (R): CA 57.397 57.397 58.055 -0.658
RESID 62 (R): H 7.951 7.951 7.707 0.244
RESID 63 (I): N 124.898 124.898 121.596 3.302
RESID 63 (I): HA 3.746 3.746 3.981 -0.235
RESID 63 (I): C 178.549 178.549 177.182 1.367
RESID 63 (I): CA 62.724 62.724 61.884 0.840
RESID 63 (I): CB 36.600 36.600 36.742 -0.142
RESID 63 (I): H 7.531 7.531 7.449 0.082
RESID 64 (W): N 122.035 122.035 122.010 0.025
RESID 64 (W): HA 3.448 3.448 3.839 -0.391
RESID 64 (W): C 178.053 178.053 177.664 0.389
RESID 64 (W): CA 60.765 60.765 61.679 -0.914
RESID 64 (W): CB 28.512 28.512 29.120 -0.609
RESID 64 (W): H 8.719 8.719 7.536 1.183
RESID 65 (A): N 119.840 119.840 119.896 -0.056
RESID 65 (A): HA 3.586 3.586 3.930 -0.344
RESID 65 (A): C 180.275 180.275 179.451 0.824
RESID 65 (A): CA 54.704 54.704 54.800 -0.096
RESID 65 (A): CB 18.102 18.102 18.040 0.062
RESID 65 (A): H 8.518 8.518 8.176 0.342
RESID 66 (S): N 111.793 111.793 114.110 -2.317
RESID 66 (S): HA 4.156 4.156 4.212 -0.056
RESID 66 (S): C 175.194 175.194 175.945 -0.751
RESID 66 (S): CA 60.077 60.077 60.294 -0.217
RESID 66 (S): CB 63.332 63.332 63.209 0.123
RESID 66 (S): H 7.435 7.435 7.665 -0.231
RESID 67 (A): N 123.331 123.331 123.719 -0.388
RESID 67 (A): HA 4.158 4.158 4.170 -0.012
RESID 67 (A): C 177.940 177.940 178.891 -0.951
RESID 67 (A): CA 53.136 53.136 54.558 -1.422
RESID 67 (A): CB 19.077 19.077 18.971 0.106
RESID 67 (A): H 7.367 7.367 7.675 -0.308
RESID 68 (N): N 116.184 116.184 115.318 0.866
RESID 68 (N): HA 4.393 4.393 4.597 -0.204
RESID 68 (N): C 175.253 175.253 175.381 -0.128
RESID 68 (N): CA 53.533 53.533 54.929 -1.396
RESID 68 (N): CB 38.521 38.521 38.556 -0.035
RESID 68 (N): H 7.561 7.561 7.758 -0.197
RESID 69 (A): N 123.512 123.512 119.406 4.106
RESID 69 (A): HA 4.110 4.110 4.415 -0.305
RESID 69 (A): C 177.945 177.945 176.918 1.027
RESID 69 (A): CA 53.558 53.558 52.517 1.041
RESID 69 (A): CB 18.899 18.899 18.951 -0.052
RESID 69 (A): H 7.717 7.717 7.346 0.371
RESID 70 (D): N 118.059 118.059 117.394 0.665
RESID 70 (D): HA 4.594 4.594 4.685 -0.091
RESID 70 (D): C 176.717 176.717 176.840 -0.123
RESID 70 (D): CA 54.541 54.541 54.016 0.525
RESID 70 (D): CB 41.151 41.151 42.319 -1.168
RESID 70 (D): H 8.083 8.083 7.681 0.402
RESID 71 (G): N 108.461 108.461 107.265 1.196
RESID 71 (G): C 174.205 174.205 174.068 0.137
RESID 71 (G): CA 45.419 45.419 45.163 0.256
RESID 71 (G): H 7.943 7.943 7.544 0.399
RESID 72 (E): N 120.519 120.519 123.044 -2.525
RESID 72 (E): HA 4.296 4.296 4.239 0.057
RESID 72 (E): C 176.563 176.563 175.724 0.839
RESID 72 (E): CA 56.432 56.432 55.915 0.517
RESID 72 (E): CB 30.443 30.443 30.071 0.372
RESID 72 (E): H 8.131 8.131 8.003 0.128
RESID 73 (A): N 125.291 125.291 128.202 -2.911
RESID 73 (A): HA 4.297 4.297 4.398 -0.101
RESID 73 (A): C 177.768 177.768 176.883 0.885
RESID 73 (A): CA 52.609 52.609 51.635 0.974
RESID 73 (A): CB 19.015 19.015 19.798 -0.783
RESID 73 (A): H 8.251 8.251 8.454 -0.203
RESID 74 (Q): N 119.622 119.622 119.255 0.367
RESID 74 (Q): HA 4.409 4.409 4.560 -0.151
RESID 74 (Q): C 176.325 176.325 175.741 0.584
RESID 74 (Q): CA 55.800 55.800 55.583 0.217
RESID 74 (Q): CB 29.411 29.411 29.398 0.013
RESID 74 (Q): H 8.353 8.353 8.498 -0.145
RESID 75 (T): N 115.042 115.042 113.956 1.086
RESID 75 (T): HA 4.411 4.411 4.343 0.068
RESID 75 (T): C 174.499 174.499 174.976 -0.477
RESID 75 (T): CA 61.662 61.662 62.945 -1.283
RESID 75 (T): CB 69.929 69.929 69.262 0.667
RESID 75 (T): H 8.203 8.203 8.503 -0.300
RESID 76 (S): N 117.951 117.951 119.951 -2.000
RESID 76 (S): HA 4.471 4.471 4.518 -0.047
RESID 76 (S): C 174.494 174.494 174.739 -0.245
RESID 76 (S): CA 58.361 58.361 58.276 0.085
RESID 76 (S): CB 63.915 63.915 64.113 -0.198
RESID 76 (S): H 8.351 8.351 8.543 -0.192
RESID 77 (Q): N 122.561 122.561 122.437 0.124
RESID 77 (Q): HA 4.405 4.405 4.181 0.224
RESID 77 (Q): C 175.964 175.964 174.384 1.580
RESID 77 (Q): CA 55.818 55.818 58.145 -2.327
RESID 77 (Q): CB 29.414 29.414 29.313 0.101
RESID 77 (Q): H 8.451 8.451 7.979 0.472
RESID 78 (S): N 116.941 116.941 106.457 10.484
RESID 78 (S): HA 4.471 4.471 4.604 -0.133
RESID 78 (S): C 174.388 174.388 172.357 2.031
RESID 78 (S): CA 58.309 58.309 57.707 0.602
RESID 78 (S): CB 64.014 64.014 65.861 -1.847
RESID 78 (S): H 8.362 8.362 7.402 0.960
RESID 79 (D): N 122.491 122.491 119.833 2.658
RESID 79 (D): HA 4.632 4.632 4.780 -0.148
RESID 79 (D): C 176.035 176.035 174.795 1.240
RESID 79 (D): CA 54.279 54.279 53.354 0.925
RESID 79 (D): CB 41.061 41.061 41.898 -0.837
RESID 79 (D): H 8.372 8.372 8.625 -0.253
RESID 80 (A): N 123.649 123.649 121.856 1.793
RESID 80 (A): HA 4.299 4.299 4.682 -0.383
RESID 80 (A): C 177.238 177.238 175.845 1.393
RESID 80 (A): CA 52.541 52.541 51.038 1.503
RESID 80 (A): CB 19.484 19.484 20.929 -1.445
RESID 80 (A): H 8.141 8.141 7.459 0.682
RESID 81 (E): N 119.246 119.246 118.306 0.940
RESID 81 (E): HA 4.383 4.383 4.494 -0.111
RESID 81 (E): C 176.912 176.912 175.860 1.052
RESID 81 (E): CA 56.000 56.000 56.253 -0.253
RESID 81 (E): CB 31.218 31.218 30.706 0.512
RESID 81 (E): H 8.313 8.313 8.654 -0.341
RESID 82 (G): N 109.355 109.355 106.896 2.459
RESID 82 (G): C 175.179 175.179 173.951 1.228
RESID 82 (G): CA 45.641 45.641 45.344 0.297
RESID 82 (G): H 8.424 8.424 7.833 0.591
RESID 83 (T): N 114.452 114.452 111.932 2.520
RESID 83 (T): HA 4.066 4.066 4.514 -0.448
RESID 83 (T): C 176.124 176.124 174.148 1.976
RESID 83 (T): CA 63.998 63.998 62.225 1.772
RESID 83 (T): CB 69.002 69.002 69.621 -0.619
RESID 83 (T): H 8.272 8.272 7.984 0.288
RESID 84 (E): N 122.854 122.854 119.576 3.278
RESID 84 (E): HA 3.920 3.920 4.376 -0.456
RESID 84 (E): C 177.003 177.003 177.152 -0.149
RESID 84 (E): CA 58.507 58.507 56.984 1.522
RESID 84 (E): CB 28.843 28.843 30.655 -1.812
RESID 84 (E): H 8.680 8.680 8.037 0.643
RESID 85 (A): N 121.628 121.628 124.894 -3.266
RESID 85 (A): HA 3.972 3.972 4.234 -0.262
RESID 85 (A): C 179.960 179.960 179.144 0.816
RESID 85 (A): CA 54.795 54.795 54.464 0.331
RESID 85 (A): CB 18.426 18.426 18.161 0.265
RESID 85 (A): H 7.790 7.790 8.244 -0.454
RESID 86 (V): N 118.470 118.470 117.944 0.526
RESID 86 (V): HA 3.707 3.707 3.790 -0.083
RESID 86 (V): C 177.659 177.659 176.752 0.907
RESID 86 (V): CA 65.410 65.410 65.169 0.241
RESID 86 (V): CB 31.753 31.753 31.401 0.352
RESID 86 (V): H 7.721 7.721 8.207 -0.485
RESID 87 (A): N 122.747 122.747 119.703 3.044
RESID 87 (A): HA 3.999 3.999 4.430 -0.431
RESID 87 (A): C 179.414 179.414 177.068 2.346
RESID 87 (A): CA 55.075 55.075 53.734 1.341
RESID 87 (A): CB 18.109 18.109 18.669 -0.560
RESID 87 (A): H 7.864 7.864 7.601 0.263
RESID 88 (R): N 116.481 116.481 116.291 0.190
RESID 88 (R): HA 4.022 4.022 4.583 -0.561
RESID 88 (R): C 178.564 178.564 176.953 1.611
RESID 88 (R): CA 58.902 58.902 55.916 2.986
RESID 88 (R): CB 30.143 30.143 30.037 0.106
RESID 88 (R): H 8.294 8.294 7.700 0.594
RESID 89 (A): N 121.255 121.255 122.159 -0.904
RESID 89 (A): HA 4.159 4.159 4.285 -0.126
RESID 89 (A): C 179.693 179.693 178.536 1.157
RESID 89 (A): CA 54.490 54.490 53.733 0.757
RESID 89 (A): CB 18.279 18.279 18.637 -0.358
RESID 89 (A): H 7.863 7.863 8.447 -0.584
RESID 90 (R): N 116.570 116.570 114.559 2.011
RESID 90 (R): HA 4.152 4.152 4.466 -0.314
RESID 90 (R): C 178.476 178.476 175.021 3.455
RESID 90 (R): CA 58.249 58.249 56.514 1.735
RESID 90 (R): CB 29.557 29.557 32.096 -2.539
RESID 90 (R): H 7.869 7.869 7.842 0.027
RESID 91 (L): N 118.295 118.295 118.809 -0.514
RESID 91 (L): HA 4.213 4.213 4.659 -0.446
RESID 91 (L): C 179.399 179.399 177.387 2.012
RESID 91 (L): CA 57.384 57.384 54.095 3.289
RESID 91 (L): CB 42.139 42.139 41.354 0.785
RESID 91 (L): H 8.051 8.051 7.938 0.113
RESID 92 (A): N 120.491 120.491 122.748 -2.257
RESID 92 (A): HA 4.088 4.088 4.144 -0.056
RESID 92 (A): C 178.190 178.190 178.057 0.133
RESID 92 (A): CA 54.269 54.269 54.281 -0.012
RESID 92 (A): CB 18.855 18.855 17.899 0.956
RESID 92 (A): H 7.931 7.931 8.424 -0.493
RESID 93 (R): N 114.593 114.593 115.809 -1.216
RESID 93 (R): HA 4.304 4.304 4.474 -0.170
RESID 93 (R): CA 56.024 56.024 55.336 0.688
RESID 93 (R): CB 30.506 30.506 30.593 -0.087
RESID 93 (R): H 7.448 7.448 7.899 -0.451
RESID 94 (M): N 118.509 118.509 121.553 -3.044
RESID 94 (M): HA 4.553 4.553 4.406 0.147
RESID 94 (M): C 176.559 176.559 175.325 1.234
RESID 94 (M): CA 55.393 55.393 55.600 -0.207
RESID 94 (M): CB 34.235 34.235 33.570 0.665
RESID 94 (M): H 7.392 7.392 7.797 -0.405
RESID 95 (T): N 114.581 114.581 120.488 -5.907
RESID 95 (T): HA 4.539 4.539 4.530 0.009
RESID 95 (T): C 173.772 173.772 173.852 -0.080
RESID 95 (T): CA 60.392 60.392 61.607 -1.215
RESID 95 (T): CB 68.067 68.067 68.574 -0.507
RESID 95 (T): H 8.707 8.707 8.448 0.259
RESID 96 (P): HA 4.588 4.588 4.354 0.234
RESID 96 (P): CA 66.116 66.116 64.678 1.438
RESID 96 (P): CB 32.251 32.251 31.858 0.393
RESID 97 (L): N 117.653 117.653 116.813 0.840
RESID 97 (L): HA 4.179 4.179 4.605 -0.426
RESID 97 (L): C 178.696 178.696 178.211 0.485
RESID 97 (L): CA 58.228 58.228 56.700 1.528
RESID 97 (L): CB 42.118 42.118 42.465 -0.347
RESID 97 (L): H 8.446 8.446 7.709 0.737
RESID 98 (S): N 115.237 115.237 117.142 -1.905
RESID 98 (S): HA 4.063 4.063 4.177 -0.114
RESID 98 (S): C 177.476 177.476 176.384 1.092
RESID 98 (S): CA 62.594 62.594 61.974 0.620
RESID 98 (S): CB 62.761 62.761 62.810 -0.049
RESID 98 (S): H 7.606 7.606 8.275 -0.669
RESID 100 (Q): N 116.092 116.092 118.756 -2.664
RESID 100 (Q): HA 3.894 3.894 3.927 -0.033
RESID 100 (Q): C 177.312 177.312 178.190 -0.878
RESID 100 (Q): CA 59.961 59.961 58.462 1.499
RESID 100 (Q): CB 30.287 30.287 28.505 1.782
RESID 100 (Q): H 8.114 8.114 7.544 0.570
RESID 101 (A): N 119.600 119.600 122.496 -2.896
RESID 101 (A): HA 3.717 3.717 4.066 -0.349
RESID 101 (A): C 179.839 179.839 179.152 0.687
RESID 101 (A): CA 56.245 56.245 54.981 1.264
RESID 101 (A): CB 19.015 19.015 18.415 0.600
RESID 101 (A): H 8.219 8.219 7.585 0.634
RESID 102 (L): N 118.335 118.335 121.072 -2.737
RESID 102 (L): HA 3.992 3.992 4.188 -0.196
RESID 102 (L): C 177.775 177.775 179.201 -1.426
RESID 102 (L): CA 58.090 58.090 57.874 0.216
RESID 102 (L): CB 41.880 41.880 41.622 0.258
RESID 102 (L): H 8.467 8.467 7.804 0.663
RESID 103 (L): N 116.545 116.545 114.414 2.131
RESID 103 (L): HA 4.022 4.022 4.112 -0.090
RESID 103 (L): C 180.134 180.134 177.687 2.447
RESID 103 (L): CA 58.211 58.211 57.074 1.137
RESID 103 (L): CB 42.174 42.174 41.045 1.129
RESID 103 (L): H 8.661 8.661 7.693 0.968
RESID 104 (L): N 117.610 117.610 117.239 0.371
RESID 104 (L): HA 3.895 3.895 4.159 -0.264
RESID 104 (L): C 177.169 177.169 176.993 0.176
RESID 104 (L): CA 57.934 57.934 55.687 2.247
RESID 104 (L): CB 42.610 42.610 42.007 0.603
RESID 104 (L): H 9.043 9.043 7.319 1.724
RESID 105 (T): N 105.604 105.604 107.564 -1.960
RESID 105 (T): HA 4.932 4.932 4.565 0.367
RESID 105 (T): C 176.239 176.239 174.625 1.614
RESID 105 (T): CA 61.398 61.398 61.806 -0.408
RESID 105 (T): CB 69.252 69.252 70.308 -1.056
RESID 105 (T): H 7.253 7.253 7.570 -0.317
RESID 106 (A): N 124.411 124.411 122.506 1.905
RESID 106 (A): HA 4.268 4.268 4.570 -0.302
RESID 106 (A): C 177.922 177.922 176.784 1.138
RESID 106 (A): CA 54.531 54.531 53.121 1.410
RESID 106 (A): CB 18.565 18.565 19.798 -1.233
RESID 106 (A): H 8.555 8.555 8.119 0.436
RESID 107 (M): N 114.098 114.098 116.358 -2.260
RESID 107 (M): HA 4.277 4.277 4.433 -0.156
RESID 107 (M): C 177.201 177.201 175.338 1.863
RESID 107 (M): CA 58.804 58.804 56.172 2.632
RESID 107 (M): CB 34.074 34.074 33.866 0.208
RESID 107 (M): H 7.167 7.167 7.690 -0.523
RESID 108 (E): N 112.646 112.646 118.168 -5.522
RESID 108 (E): HA 3.882 3.882 4.188 -0.306
RESID 108 (E): C 177.508 177.508 176.355 1.153
RESID 108 (E): CA 56.268 56.268 56.324 -0.056
RESID 108 (E): CB 30.219 30.219 30.195 0.024
RESID 108 (E): H 8.292 8.292 7.992 0.300
RESID 109 (G): N 104.766 104.766 108.972 -4.206
RESID 109 (G): CA 46.196 46.196 45.786 0.409
RESID 109 (G): H 6.709 6.709 8.170 -1.461
RESID 110 (F): N 119.474 119.474 120.247 -0.773
RESID 110 (F): HA 4.531 4.531 4.364 0.167
RESID 110 (F): C 176.324 176.324 176.534 -0.210
RESID 110 (F): CA 59.275 59.275 57.075 2.200
RESID 110 (F): CB 38.296 38.296 38.976 -0.680
RESID 110 (F): H 8.304 8.304 7.578 0.726
RESID 111 (S): N 118.645 118.645 118.662 -0.017
RESID 111 (S): HA 4.524 4.524 4.677 -0.153
RESID 111 (S): CA 55.986 55.986 57.129 -1.143
RESID 111 (S): CB 62.544 62.544 63.285 -0.741
RESID 111 (S): H 9.382 9.382 8.328 1.054
RESID 112 (P): HA 3.998 3.998 4.231 -0.233
RESID 112 (P): CA 66.492 66.492 65.577 0.915
RESID 112 (P): CB 31.558 31.558 31.796 -0.238
RESID 113 (E): N 115.662 115.662 116.186 -0.524
RESID 113 (E): HA 4.083 4.083 4.116 -0.033
RESID 113 (E): C 179.203 179.203 178.507 0.696
RESID 113 (E): CA 59.923 59.923 59.230 0.693
RESID 113 (E): CB 28.823 28.823 29.391 -0.568
RESID 113 (E): H 8.779 8.779 8.718 0.061
RESID 114 (D): N 123.512 123.512 120.132 3.380
RESID 114 (D): HA 4.423 4.423 4.698 -0.275
RESID 114 (D): CA 56.877 56.877 56.767 0.110
RESID 114 (D): CB 40.109 40.109 40.739 -0.629
RESID 114 (D): H 7.846 7.846 7.877 -0.031
RESID 115 (A): N 121.791 121.791 122.015 -0.224
RESID 115 (A): HA 3.646 3.646 4.226 -0.580
RESID 115 (A): C 178.162 178.162 178.470 -0.308
RESID 115 (A): CA 55.078 55.078 54.472 0.606
RESID 115 (A): CB 17.851 17.851 18.709 -0.858
RESID 115 (A): H 8.922 8.922 8.120 0.802
RESID 116 (A): N 120.275 120.275 119.714 0.561
RESID 116 (A): HA 3.610 3.610 4.166 -0.556
RESID 116 (A): C 179.685 179.685 178.730 0.955
RESID 116 (A): CA 55.636 55.636 54.286 1.350
RESID 116 (A): CB 18.007 18.007 19.337 -1.329
RESID 116 (A): H 8.399 8.399 7.818 0.581
RESID 117 (Y): N 118.295 118.295 120.459 -2.164
RESID 117 (Y): HA 4.186 4.186 4.341 -0.155
RESID 117 (Y): C 177.179 177.179 177.611 -0.432
RESID 117 (Y): CA 59.929 59.929 60.569 -0.640
RESID 117 (Y): CB 37.733 37.733 38.521 -0.788
RESID 117 (Y): H 7.168 7.168 7.655 -0.487
RESID 118 (L): N 117.458 117.458 116.444 1.014
RESID 118 (L): HA 3.589 3.589 4.054 -0.465
RESID 118 (L): C 178.388 178.388 176.966 1.422
RESID 118 (L): CA 57.680 57.680 55.966 1.714
RESID 118 (L): CB 42.281 42.281 42.364 -0.083
RESID 118 (L): H 7.595 7.595 7.773 -0.178
RESID 119 (I): N 111.908 111.908 110.757 1.151
RESID 119 (I): HA 4.159 4.159 4.443 -0.284
RESID 119 (I): C 174.157 174.157 175.490 -1.333
RESID 119 (I): CA 61.204 61.204 60.474 0.730
RESID 119 (I): CB 38.122 38.122 39.624 -1.502
RESID 119 (I): H 7.964 7.964 7.327 0.637
RESID 120 (E): N 118.108 118.108 118.340 -0.232
RESID 120 (E): HA 3.791 3.791 4.044 -0.253
RESID 120 (E): C 175.575 175.575 175.205 0.370
RESID 120 (E): CA 57.315 57.315 57.605 -0.290
RESID 120 (E): CB 26.716 26.716 27.181 -0.465
RESID 120 (E): H 7.710 7.710 8.277 -0.567
RESID 121 (V): N 110.769 110.769 113.262 -2.493
RESID 121 (V): HA 4.674 4.674 4.573 0.101
RESID 121 (V): C 174.543 174.543 174.365 0.178
RESID 121 (V): CA 58.523 58.523 59.480 -0.957
RESID 121 (V): CB 34.907 34.907 34.144 0.763
RESID 121 (V): H 7.638 7.638 7.921 -0.283
RESID 122 (D): N 118.514 118.514 119.132 -0.618
RESID 122 (D): HA 4.715 4.715 4.752 -0.037
RESID 122 (D): C 178.242 178.242 177.569 0.673
RESID 122 (D): CA 54.115 54.115 54.152 -0.037
RESID 122 (D): CB 42.831 42.831 42.570 0.261
RESID 122 (D): H 8.439 8.439 8.495 -0.056
RESID 123 (T): N 118.509 118.509 118.483 0.026
RESID 123 (T): HA 3.587 3.587 4.104 -0.517
RESID 123 (T): C 176.517 176.517 176.376 0.141
RESID 123 (T): CA 67.116 67.116 65.698 1.418
RESID 123 (T): CB 68.163 68.163 68.764 -0.601
RESID 123 (T): H 8.475 8.475 8.477 -0.002
RESID 124 (S): N 115.600 115.600 115.105 0.495
RESID 124 (S): HA 4.191 4.191 4.650 -0.459
RESID 124 (S): C 176.250 176.250 176.119 0.131
RESID 124 (S): CA 61.223 61.223 61.546 -0.323
RESID 124 (S): CB 62.415 62.415 63.053 -0.638
RESID 124 (S): H 8.469 8.469 8.835 -0.366
RESID 125 (E): N 122.460 122.460 123.083 -0.623
RESID 125 (E): HA 4.258 4.258 4.238 0.020
RESID 125 (E): C 178.344 178.344 178.840 -0.496
RESID 125 (E): CA 58.119 58.119 58.968 -0.849
RESID 125 (E): CB 29.569 29.569 29.244 0.325
RESID 125 (E): H 7.658 7.658 7.619 0.039
RESID 126 (V): N 119.223 119.223 120.311 -1.088
RESID 126 (V): HA 3.328 3.328 3.727 -0.399
RESID 126 (V): C 177.025 177.025 177.326 -0.301
RESID 126 (V): CA 67.909 67.909 65.562 2.347
RESID 126 (V): CB 31.310 31.310 31.990 -0.680
RESID 126 (V): H 7.615 7.615 7.715 -0.100
RESID 127 (E): N 116.926 116.926 119.352 -2.426
RESID 127 (E): HA 4.002 4.002 4.023 -0.021
RESID 127 (E): C 179.487 179.487 178.785 0.702
RESID 127 (E): CA 59.853 59.853 60.246 -0.393
RESID 127 (E): CB 29.248 29.248 29.208 0.040
RESID 127 (E): H 7.890 7.890 7.812 0.078
RESID 128 (T): N 116.864 116.864 116.635 0.229
RESID 128 (T): HA 3.939 3.939 4.106 -0.167
RESID 128 (T): C 176.124 176.124 176.246 -0.122
RESID 128 (T): CA 66.483 66.483 66.529 -0.046
RESID 128 (T): CB 68.625 68.625 68.669 -0.044
RESID 128 (T): H 7.698 7.698 7.297 0.401
RESID 129 (L): N 122.842 122.842 121.639 1.203
RESID 129 (L): HA 4.022 4.022 4.133 -0.111
RESID 129 (L): CA 57.996 57.996 58.324 -0.328
RESID 129 (L): CB 42.173 42.173 41.572 0.601
RESID 129 (L): H 8.439 8.439 8.098 0.341
RESID 130 (V): N 119.665 119.665 114.517 5.148
RESID 130 (V): HA 3.473 3.473 3.940 -0.467
RESID 130 (V): C 177.491 177.491 177.640 -0.149
RESID 130 (V): CA 67.591 67.591 65.404 2.187
RESID 130 (V): CB 31.490 31.490 31.005 0.485
RESID 130 (V): H 8.448 8.448 7.946 0.502
RESID 131 (T): N 116.355 116.355 117.718 -1.363
RESID 131 (T): HA 3.839 3.839 4.034 -0.195
RESID 131 (T): CA 67.282 67.282 67.511 -0.229
RESID 131 (T): CB 68.490 68.490 68.465 0.025
RESID 131 (T): H 8.180 8.180 7.607 0.573
RESID 132 (E): N 121.882 121.882 119.963 1.919
RESID 132 (E): HA 4.086 4.086 4.161 -0.075
RESID 132 (E): C 177.003 177.003 178.140 -1.137
RESID 132 (E): CA 59.452 59.452 58.071 1.381
RESID 132 (E): CB 29.247 29.247 29.027 0.220
RESID 132 (E): H 8.317 8.317 7.940 0.377
RESID 133 (A): N 123.361 123.361 122.434 0.927
RESID 133 (A): HA 4.179 4.179 4.183 -0.004
RESID 133 (A): C 180.131 180.131 179.770 0.361
RESID 133 (A): CA 55.354 55.354 55.062 0.292
RESID 133 (A): CB 19.886 19.886 18.448 1.438
RESID 133 (A): H 8.125 8.125 7.601 0.524
RESID 134 (L): N 116.750 116.750 115.927 0.823
RESID 134 (L): HA 3.998 3.998 4.129 -0.131
RESID 134 (L): C 179.663 179.663 178.316 1.347
RESID 134 (L): CA 57.583 57.583 57.634 -0.051
RESID 134 (L): CB 41.334 41.334 40.921 0.413
RESID 134 (L): H 8.497 8.497 7.977 0.520
RESID 135 (A): N 122.299 122.299 122.846 -0.547
RESID 135 (A): HA 4.207 4.207 4.097 0.110
RESID 135 (A): C 180.454 180.454 179.789 0.665
RESID 135 (A): CA 54.831 54.831 55.145 -0.314
RESID 135 (A): CB 17.922 17.922 18.094 -0.172
RESID 135 (A): H 8.027 8.027 7.668 0.359
RESID 136 (E): N 119.193 119.193 117.703 1.490
RESID 136 (E): HA 4.184 4.184 4.160 0.024
RESID 136 (E): C 179.003 179.003 178.577 0.426
RESID 136 (E): CA 58.546 58.546 58.454 0.092
RESID 136 (E): CB 29.330 29.330 29.326 0.004
RESID 136 (E): H 7.943 7.943 7.674 0.269
RESID 137 (I): N 119.392 119.392 119.883 -0.491
RESID 137 (I): HA 3.712 3.712 3.839 -0.127
RESID 137 (I): C 177.681 177.681 177.959 -0.278
RESID 137 (I): CA 64.879 64.879 63.500 1.379
RESID 137 (I): CB 37.929 37.929 37.820 0.109
RESID 137 (I): H 7.908 7.908 7.331 0.577
RESID 139 (K): N 119.181 119.181 117.039 2.142
RESID 139 (K): HA 4.028 4.028 4.133 -0.105
RESID 139 (K): C 178.523 178.523 176.850 1.673
RESID 139 (K): CA 58.839 58.839 57.923 0.916
RESID 139 (K): CB 32.704 32.704 32.638 0.066
RESID 139 (K): H 7.849 7.849 7.775 0.074
RESID 140 (Q): N 118.425 118.425 112.056 6.369
RESID 140 (Q): HA 4.223 4.223 4.717 -0.494
RESID 140 (Q): C 176.396 176.396 176.113 0.283
RESID 140 (Q): CA 57.173 57.173 56.072 1.101
RESID 140 (Q): CB 29.214 29.214 31.458 -2.244
RESID 140 (Q): H 8.051 8.051 7.590 0.461
RESID 141 (T): N 114.618 114.618 112.839 1.779
RESID 141 (T): HA 4.102 4.102 3.885 0.217
RESID 141 (T): C 175.531 175.531 174.162 1.369
RESID 141 (T): CA 64.179 64.179 65.361 -1.182
RESID 141 (T): CB 69.315 69.315 68.143 1.172
RESID 141 (T): H 8.129 8.129 8.654 -0.525
RESID 142 (R): N 121.998 121.998 117.124 4.874
RESID 142 (R): HA 4.210 4.210 4.396 -0.186
RESID 142 (R): C 176.918 176.918 174.494 2.424
RESID 142 (R): CA 57.224 57.224 56.462 0.763
RESID 142 (R): CB 30.317 30.317 32.444 -2.127
RESID 142 (R): H 8.087 8.087 8.051 0.036
RESID 143 (A): N 122.684 122.684 121.893 0.791
RESID 143 (A): HA 4.207 4.207 4.721 -0.514
RESID 143 (A): C 178.376 178.376 174.905 3.471
RESID 143 (A): CA 53.303 53.303 52.184 1.119
RESID 143 (A): CB 18.612 18.612 20.712 -2.100
RESID 143 (A): H 7.923 7.923 7.520 0.403
RESID 144 (L): N 119.264 119.264 116.840 2.424
RESID 144 (L): HA 4.234 4.234 4.710 -0.476
RESID 144 (L): C 177.683 177.683 174.765 2.918
RESID 144 (L): CA 55.597 55.597 54.670 0.927
RESID 144 (L): CB 42.169 42.169 44.613 -2.444
RESID 144 (L): H 7.876 7.876 8.012 -0.136
RESID 145 (E): N 119.841 119.841 120.456 -0.615
RESID 145 (E): HA 4.213 4.213 4.519 -0.306
RESID 145 (E): C 176.378 176.378 174.782 1.596
RESID 145 (E): CA 56.713 56.713 56.992 -0.279
RESID 145 (E): CB 30.119 30.119 30.190 -0.071
RESID 145 (E): H 8.010 8.010 8.793 -0.783
RESID 146 (L): N 121.776 121.776 120.739 1.037
RESID 146 (L): HA 4.297 4.297 4.663 -0.366
RESID 146 (L): C 176.918 176.918 175.062 1.856
RESID 146 (L): CA 55.151 55.151 55.798 -0.647
RESID 146 (L): CB 42.301 42.301 43.119 -0.818
RESID 146 (L): H 7.962 7.962 7.885 0.077
RESID 147 (V): N 121.369 121.369 127.285 -5.916
RESID 147 (V): HA 4.353 4.353 4.475 -0.122
RESID 147 (V): C 174.160 174.160 174.672 -0.512
RESID 147 (V): CA 59.838 59.838 60.574 -0.736
RESID 147 (V): CB 32.598 32.598 33.009 -0.411
RESID 147 (V): H 7.815 7.815 8.225 -0.410
RESID 148 (P): HA 4.376 4.376 4.551 -0.175
RESID 148 (P): CA 63.103 63.103 64.147 -1.044
RESID 148 (P): CB 32.014 32.014 32.147 -0.133
RESID 149 (R): N 121.846 121.846 116.727 5.119
RESID 149 (R): HA 4.378 4.378 4.541 -0.163
RESID 149 (R): C 176.995 176.995 175.748 1.247
RESID 149 (R): CA 56.347 56.347 55.984 0.363
RESID 149 (R): CB 30.784 30.784 31.047 -0.263
RESID 149 (R): H 8.445 8.445 8.115 0.330
RESID 150 (G): N 109.882 109.882 106.589 3.293
RESID 150 (G): C 174.014 174.014 174.352 -0.338
RESID 150 (G): CA 45.088 45.088 46.023 -0.935
RESID 150 (G): H 8.439 8.439 7.902 0.537
RESID 151 (S): N 115.455 115.455 113.827 1.628
RESID 151 (S): HA 4.454 4.454 4.516 -0.062
RESID 151 (S): C 174.617 174.617 173.563 1.054
RESID 151 (S): CA 58.269 58.269 58.172 0.097
RESID 151 (S): CB 63.863 63.863 64.110 -0.247
RESID 151 (S): H 8.149 8.149 8.298 -0.149
RESID 152 (H): N 121.149 121.149 117.645 3.504
RESID 152 (H): HA 4.065 4.065 4.801 -0.736
RESID 152 (H): C 175.965 175.965 173.188 2.777
RESID 152 (H): CA 62.285 62.285 55.373 6.912
RESID 152 (H): CB 32.655 32.655 30.873 1.782
RESID 152 (H): H 8.099 8.099 7.240 0.859
RESID 153 (H): N 123.763 123.763 115.408 8.355
RESID 153 (H): HA 4.524 4.524 4.785 -0.261
RESID 153 (H): C 176.028 176.028 174.820 1.208
RESID 153 (H): CA 56.388 56.388 56.124 0.264
RESID 153 (H): CB 30.514 30.514 31.242 -0.728
RESID 153 (H): H 8.348 8.348 8.848 -0.500
N HA C CA CB H
RESID 4 (L): 5.095 0.499 ----- -3.576 ----- 0.349
RESID 5 (P): 0.397 0.099 2.198 -1.052 0.372 -0.114
RESID 6 (G): 4.531 -0.415 0.069 0.681 -1.089 0.704
RESID 7 (N): -0.669 -0.451 -0.498 -0.855 -0.950 0.462
RESID 8 (K): 0.670 -0.238 0.803 -4.066 2.544 0.001
RESID 9 (D): ----- 0.172 1.257 -0.614 1.021 -----
RESID 10 (K): 7.649 0.664 0.332 2.716 -1.847 0.837
RESID 11 (K): -1.375 0.001 0.895 -4.008 2.135 0.988
RESID 12 (A): ----- 0.021 -0.595 -1.124 1.220 -----
RESID 13 (S): 1.052 0.080 -1.501 -0.789 1.507 0.926
RESID 14 (L): 3.554 0.221 1.489 1.246 0.388 0.495
RESID 15 (K): 4.809 0.158 -2.307 -1.492 -0.404 0.230
RESID 16 (K): 2.643 -0.348 -1.081 -3.107 0.660 0.207
RESID 17 (S): 11.657 -0.211 -1.479 -1.178 -0.336 1.114
RESID 18 (P): -5.614 0.374 0.074 -0.665 ----- 1.581
RESID 19 (A): 0.717 0.032 -1.369 -2.358 0.159 0.891
RESID 20 (K): 4.064 -0.025 0.447 -1.058 0.872 -0.014
RESID 21 (V): 7.044 -0.399 1.413 -0.742 -0.722 0.581
RESID 22 (Q): 9.354 -0.344 -1.301 0.658 -0.955 0.648
RESID 23 (S): -0.078 0.157 1.425 -0.640 ----- 0.308
RESID 24 (K): 3.942 -0.591 0.398 2.779 -1.140 1.180
RESID 25 (D): -7.059 0.032 -1.182 -1.731 0.224 -0.882
RESID 26 (R): 0.001 0.038 -2.049 -1.992 -0.095 0.237
RESID 27 (D): 1.082 0.153 -1.518 -1.994 0.390 0.480
RESID 28 (M): 4.089 0.139 1.013 -0.515 ----- 0.014
RESID 29 (G): -2.478 -0.151 -1.392 -0.277 -1.671 0.821
RESID 30 (A): 1.784 -0.194 0.637 1.063 -0.030 0.650
RESID 31 (A): -1.330 0.044 1.431 -0.678 -0.670 -0.413
RESID 32 (L): -1.060 -0.164 -0.683 -1.386 0.309 0.418
RESID 33 (R): -3.411 -0.325 1.867 2.522 0.378 0.747
RESID 34 (S): -1.335 -0.128 0.081 0.274 0.537 -0.498
RESID 35 (A): 0.450 -0.105 0.422 -1.504 -0.985 0.087
RESID 36 (Y): -7.922 -0.535 -2.192 -2.535 0.403 -0.383
RESID 37 (Q): 0.970 0.099 0.432 0.533 -0.197 -0.933
RESID 38 (K): -0.198 -0.274 1.714 1.159 -0.683 0.733
RESID 39 (T): 3.308 -0.573 -0.561 4.669 -1.040 -0.174
RESID 40 (I): -8.626 -0.070 0.037 -2.945 -0.755 -0.691
RESID 41 (E): 0.802 -0.417 1.506 -0.286 -0.057 -1.103
RESID 42 (E): 1.096 -0.743 2.783 0.517 1.037 -0.740
RESID 43 (Q): ----- -0.312 0.559 -1.289 0.399 -----
RESID 44 (V): 7.879 -0.210 -2.678 -2.656 0.820 -0.147
RESID 45 (P): -0.179 -0.289 1.333 0.789 0.765 0.427
RESID 46 (D): 2.999 -0.905 3.655 7.268 -1.432 1.079
RESID 47 (E): ----- -0.447 3.872 3.471 -2.604 -----
RESID 48 (M): -1.423 -0.449 1.149 4.575 -0.314 -1.010
RESID 49 (L): 0.051 -0.325 3.191 2.094 -1.830 -0.362
RESID 50 (D): 7.280 -0.426 4.272 6.629 -3.228 1.089
RESID 51 (L): -2.326 -0.315 1.990 2.426 0.064 -1.374
RESID 52 (L): ----- -0.318 4.893 2.101 -1.352 -----
RESID 53 (N): 4.326 -0.247 1.318 2.269 -1.195 0.308
RESID 54 (K): -2.354 -0.093 0.071 -1.506 0.133 -0.245
RESID 55 (L): 1.461 0.387 -1.883 -3.307 ----- -0.093
RESID 56 (A): 0.335 0.061 -3.055 -2.948 0.564 -0.221
RESID 57 (L): 1.850 -0.181 -4.204 0.357 1.308 0.061
RESID 58 (E): 0.132 0.321 -2.793 -3.652 1.176 0.034
RESID 59 (L): 5.168 0.227 -1.817 -0.601 1.059 0.494
RESID 60 (V): 0.132 0.433 -3.859 -5.694 0.349 0.284
RESID 61 (P): 0.222 0.245 0.398 -2.480 0.722 0.371
RESID 62 (R): 6.337 0.021 3.254 -0.658 ----- 0.244
RESID 63 (I): 3.302 -0.235 1.367 0.840 -0.142 0.082
RESID 64 (W): 0.025 -0.391 0.389 -0.914 -0.609 1.183
RESID 65 (A): -0.056 -0.344 0.824 -0.096 0.062 0.342
RESID 66 (S): -2.317 -0.056 -0.751 -0.217 0.123 -0.231
RESID 67 (A): -0.388 -0.012 -0.951 -1.422 0.106 -0.308
RESID 68 (N): 0.866 -0.204 -0.128 -1.396 -0.035 -0.197
RESID 69 (A): 4.106 -0.305 1.027 1.041 -0.052 0.371
RESID 70 (D): 0.665 -0.091 -0.123 0.525 -1.168 0.402
RESID 71 (G): 1.196 ----- 0.137 0.256 ----- 0.399
RESID 72 (E): -2.525 0.057 0.839 0.517 0.372 0.128
RESID 73 (A): -2.911 -0.101 0.885 0.974 -0.783 -0.203
RESID 74 (Q): 0.367 -0.151 0.584 0.217 0.013 -0.145
RESID 75 (T): 1.086 0.068 -0.477 -1.283 0.667 -0.300
RESID 76 (S): -2.000 -0.047 -0.245 0.085 -0.198 -0.192
RESID 77 (Q): 0.124 0.224 1.580 -2.327 0.101 0.472
RESID 78 (S): 10.484 -0.133 2.031 0.602 -1.847 0.960
RESID 79 (D): 2.658 -0.148 1.240 0.925 -0.837 -0.253
RESID 80 (A): 1.793 -0.383 1.393 1.503 -1.445 0.682
RESID 81 (E): 0.940 -0.111 1.052 -0.253 0.512 -0.341
RESID 82 (G): 2.459 ----- 1.228 0.297 ----- 0.591
RESID 83 (T): 2.520 -0.448 1.976 1.772 -0.619 0.288
RESID 84 (E): 3.278 -0.456 -0.149 1.522 -1.812 0.643
RESID 85 (A): -3.266 -0.262 0.816 0.331 0.265 -0.454
RESID 86 (V): 0.526 -0.083 0.907 0.241 0.352 -0.485
RESID 87 (A): 3.044 -0.431 2.346 1.341 -0.560 0.263
RESID 88 (R): 0.190 -0.561 1.611 2.986 0.106 0.594
RESID 89 (A): -0.904 -0.126 1.157 0.757 -0.358 -0.584
RESID 90 (R): 2.011 -0.314 3.455 1.735 -2.539 0.027
RESID 91 (L): -0.514 -0.446 2.012 3.289 0.785 0.113
RESID 92 (A): -2.257 -0.056 0.133 -0.012 0.956 -0.493
RESID 93 (R): -1.216 -0.170 ----- 0.688 -0.087 -0.451
RESID 94 (M): -3.044 0.147 1.234 -0.207 0.665 -0.405
RESID 95 (T): -5.907 0.009 -0.080 -1.215 -0.507 0.259
RESID 96 (P): ----- 0.234 ----- 1.438 0.393 -----
RESID 97 (L): 0.840 -0.426 0.485 1.528 -0.347 0.737
RESID 98 (S): -1.905 -0.114 1.092 0.620 -0.049 -0.669
RESID 100 (Q): -2.664 -0.033 -0.878 1.499 1.782 0.570
RESID 101 (A): -2.896 -0.349 0.687 1.264 0.600 0.634
RESID 102 (L): -2.737 -0.196 -1.426 0.216 0.258 0.663
RESID 103 (L): 2.131 -0.090 2.447 1.137 1.129 0.968
RESID 104 (L): 0.371 -0.264 0.176 2.247 0.603 1.724
RESID 105 (T): -1.960 0.367 1.614 -0.408 -1.056 -0.317
RESID 106 (A): 1.905 -0.302 1.138 1.410 -1.233 0.436
RESID 107 (M): -2.260 -0.156 1.863 2.632 0.208 -0.523
RESID 108 (E): -5.522 -0.306 1.153 -0.056 0.024 0.300
RESID 109 (G): -4.206 ----- ----- 0.409 ----- -1.461
RESID 110 (F): -0.773 0.167 -0.210 2.200 -0.680 0.726
RESID 111 (S): -0.017 -0.153 ----- -1.143 -0.741 1.054
RESID 112 (P): ----- -0.233 ----- 0.915 -0.238 -----
RESID 113 (E): -0.524 -0.033 0.696 0.693 -0.568 0.061
RESID 114 (D): 3.380 -0.275 ----- 0.110 -0.629 -0.031
RESID 115 (A): -0.224 -0.580 -0.308 0.606 -0.858 0.802
RESID 116 (A): 0.561 -0.556 0.955 1.350 -1.329 0.581
RESID 117 (Y): -2.164 -0.155 -0.432 -0.640 -0.788 -0.487
RESID 118 (L): 1.014 -0.465 1.422 1.714 -0.083 -0.178
RESID 119 (I): 1.151 -0.284 -1.333 0.730 -1.502 0.637
RESID 120 (E): -0.232 -0.253 0.370 -0.290 -0.465 -0.567
RESID 121 (V): -2.493 0.101 0.178 -0.957 0.763 -0.283
RESID 122 (D): -0.618 -0.037 0.673 -0.037 0.261 -0.056
RESID 123 (T): 0.026 -0.517 0.141 1.418 -0.601 -0.002
RESID 124 (S): 0.495 -0.459 0.131 -0.323 -0.638 -0.366
RESID 125 (E): -0.623 0.020 -0.496 -0.849 0.325 0.039
RESID 126 (V): -1.088 -0.399 -0.301 2.347 -0.680 -0.100
RESID 127 (E): -2.426 -0.021 0.702 -0.393 0.040 0.078
RESID 128 (T): 0.229 -0.167 -0.122 -0.046 -0.044 0.401
RESID 129 (L): 1.203 -0.111 ----- -0.328 0.601 0.341
RESID 130 (V): 5.148 -0.467 -0.149 2.187 0.485 0.502
RESID 131 (T): -1.363 -0.195 ----- -0.229 0.025 0.573
RESID 132 (E): 1.919 -0.075 -1.137 1.381 0.220 0.377
RESID 133 (A): 0.927 -0.004 0.361 0.292 1.438 0.524
RESID 134 (L): 0.823 -0.131 1.347 -0.051 0.413 0.520
RESID 135 (A): -0.547 0.110 0.665 -0.314 -0.172 0.359
RESID 136 (E): 1.490 0.024 0.426 0.092 0.004 0.269
RESID 137 (I): -0.491 -0.127 -0.278 1.379 0.109 0.577
RESID 139 (K): 2.142 -0.105 1.673 0.916 0.066 0.074
RESID 140 (Q): 6.369 -0.494 0.283 1.101 -2.244 0.461
RESID 141 (T): 1.779 0.217 1.369 -1.182 1.172 -0.525
RESID 142 (R): 4.874 -0.186 2.424 0.763 -2.127 0.036
RESID 143 (A): 0.791 -0.514 3.471 1.119 -2.100 0.403
RESID 144 (L): 2.424 -0.476 2.918 0.927 -2.444 -0.136
RESID 145 (E): -0.615 -0.306 1.596 -0.279 -0.071 -0.783
RESID 146 (L): 1.037 -0.366 1.856 -0.647 -0.818 0.077
RESID 147 (V): -5.916 -0.122 -0.512 -0.736 -0.411 -0.410
RESID 148 (P): ----- -0.175 ----- -1.044 -0.133 -----
RESID 149 (R): 5.119 -0.163 1.247 0.363 -0.263 0.330
RESID 150 (G): 3.293 ----- -0.338 -0.935 ----- 0.537
RESID 151 (S): 1.628 -0.062 1.054 0.097 -0.247 -0.149
RESID 152 (H): 3.504 -0.736 2.777 6.912 1.782 0.859
RESID 153 (H): 8.355 -0.261 1.208 0.264 -0.728 -0.500
DATA CS_STAT_INFO N RMS: 3.377 ppm Count: 190 Average Difference: -0.433 +/- 3.358 ppm
DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 218 Average Difference: 0.162 +/- 0.286 ppm
DATA CS_STAT_INFO C RMS: 1.534 ppm Count: 181 Average Difference: -0.510 +/- 1.451 ppm
DATA CS_STAT_INFO CA RMS: 1.853 ppm Count: 208 Average Difference: -0.412 +/- 1.811 ppm
DATA CS_STAT_INFO CB RMS: 0.950 ppm Count: 189 Average Difference: 0.131 +/- 0.943 ppm
DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 190 Average Difference: -0.167 +/- 0.560 ppm
############################################################################
For conformer 13:
Atom Original Corrected SPARTA Difference
RESID 3 (D): N 122.013 122.013 124.930 -2.917
RESID 3 (D): HA 4.586 4.586 4.553 0.033
RESID 3 (D): C 175.426 175.426 177.911 -2.485
RESID 3 (D): CA 53.846 53.846 56.479 -2.633
RESID 3 (D): CB 41.124 41.124 40.191 0.934
RESID 3 (D): H 8.360 8.360 8.435 -0.075
RESID 4 (L): N 123.673 123.673 117.223 6.450
RESID 4 (L): HA 4.593 4.593 4.056 0.537
RESID 4 (L): CA 52.936 52.936 56.376 -3.440
RESID 4 (L): H 8.107 8.107 8.547 -0.440
RESID 5 (P): N 118.346 118.346 119.352 -1.006
RESID 5 (P): HA 4.367 4.367 4.343 0.024
RESID 5 (P): C 178.736 178.736 177.031 1.705
RESID 5 (P): CA 63.531 63.531 64.471 -0.940
RESID 5 (P): CB 31.807 31.807 31.758 0.049
RESID 5 (P): H 7.472 7.472 7.892 -0.420
RESID 6 (G): N 108.470 108.470 104.572 3.898
RESID 6 (G): HA 4.164 4.164 4.563 -0.399
RESID 6 (G): C 174.204 174.204 174.067 0.137
RESID 6 (G): CA 45.368 45.368 45.278 0.090
RESID 6 (G): CB 29.312 29.312 31.188 -1.876
RESID 6 (G): H 8.412 8.412 8.056 0.356
RESID 7 (N): N 118.687 118.687 118.060 0.627
RESID 7 (N): HA 4.655 4.655 5.091 -0.436
RESID 7 (N): C 175.692 175.692 176.938 -1.246
RESID 7 (N): CA 53.475 53.475 53.910 -0.435
RESID 7 (N): CB 38.900 38.900 39.305 -0.405
RESID 7 (N): H 8.173 8.173 7.842 0.331
RESID 8 (K): N 121.405 121.405 120.690 0.715
RESID 8 (K): HA 3.962 3.962 4.261 -0.299
RESID 8 (K): C 176.401 176.401 175.849 0.552
RESID 8 (K): CA 56.785 56.785 60.982 -4.197
RESID 8 (K): CB 32.645 32.645 30.222 2.423
RESID 8 (K): H 8.279 8.279 7.951 0.328
RESID 9 (D): HA 4.546 4.546 4.443 0.103
RESID 9 (D): C 176.380 176.380 175.223 1.157
RESID 9 (D): CA 54.393 54.393 55.541 -1.148
RESID 9 (D): CB 41.121 41.121 40.246 0.875
RESID 10 (K): N 121.832 121.832 115.447 6.385
RESID 10 (K): HA 4.234 4.234 4.498 -0.264
RESID 10 (K): C 176.819 176.819 176.998 -0.179
RESID 10 (K): CA 56.434 56.434 55.035 1.399
RESID 10 (K): CB 32.708 32.708 33.578 -0.870
RESID 10 (K): H 8.134 8.134 7.604 0.530
RESID 11 (K): N 121.835 121.835 123.691 -1.856
RESID 11 (K): HA 4.216 4.216 4.286 -0.070
RESID 11 (K): C 176.659 176.659 175.945 0.714
RESID 11 (K): CA 56.667 56.667 60.815 -4.148
RESID 11 (K): CB 32.704 32.704 30.949 1.755
RESID 11 (K): H 8.248 8.248 7.503 0.745
RESID 12 (A): HA 4.289 4.289 4.335 -0.046
RESID 12 (A): C 177.932 177.932 178.938 -1.006
RESID 12 (A): CA 52.578 52.578 53.567 -0.989
RESID 12 (A): CB 19.255 19.255 18.270 0.985
RESID 13 (S): N 114.878 114.878 114.786 0.092
RESID 13 (S): HA 4.437 4.437 4.314 0.123
RESID 13 (S): C 174.743 174.743 175.794 -1.051
RESID 13 (S): CA 58.371 58.371 60.998 -2.627
RESID 13 (S): CB 63.783 63.783 62.836 0.948
RESID 13 (S): H 8.236 8.236 7.981 0.255
RESID 14 (L): N 121.148 121.148 117.458 3.690
RESID 14 (L): HA 3.782 3.782 3.385 0.397
RESID 14 (L): C 179.161 179.161 177.721 1.440
RESID 14 (L): CA 57.467 57.467 56.318 1.149
RESID 14 (L): CB 41.541 41.541 40.895 0.645
RESID 14 (L): H 8.040 8.040 7.406 0.634
RESID 15 (K): N 123.130 123.130 117.470 5.660
RESID 15 (K): HA 4.237 4.237 4.097 0.140
RESID 15 (K): C 176.334 176.334 179.014 -2.680
RESID 15 (K): CA 56.543 56.543 57.617 -1.074
RESID 15 (K): CB 32.769 32.769 32.261 0.507
RESID 15 (K): H 8.219 8.219 7.794 0.425
RESID 16 (K): N 122.779 122.779 120.578 2.201
RESID 16 (K): HA 3.719 3.719 3.981 -0.262
RESID 16 (K): C 176.341 176.341 177.137 -0.796
RESID 16 (K): CA 55.883 55.883 59.210 -3.327
RESID 16 (K): CB 33.040 33.040 32.530 0.510
RESID 16 (K): H 8.256 8.256 7.580 0.676
RESID 17 (S): N 119.025 119.025 105.743 13.282
RESID 17 (S): HA 4.325 4.325 4.651 -0.326
RESID 17 (S): C 172.585 172.585 175.036 -2.451
RESID 17 (S): CA 55.976 55.976 56.813 -0.837
RESID 17 (S): CB 63.318 63.318 63.566 -0.248
RESID 17 (S): H 8.331 8.331 7.423 0.908
RESID 18 (P): N 103.076 103.076 110.726 -7.650
RESID 18 (P): HA 4.400 4.400 4.024 0.376
RESID 18 (P): C 176.036 176.036 175.511 0.525
RESID 18 (P): CA 63.136 63.136 64.350 -1.214
RESID 18 (P): H 8.817 8.817 7.607 1.210
RESID 19 (A): N 124.279 124.279 122.512 1.767
RESID 19 (A): HA 4.236 4.236 4.138 0.098
RESID 19 (A): C 177.651 177.651 176.956 0.695
RESID 19 (A): CA 52.376 52.376 53.584 -1.208
RESID 19 (A): CB 19.176 19.176 18.613 0.563
RESID 19 (A): H 8.269 8.269 7.385 0.884
RESID 20 (K): N 120.932 120.932 117.222 3.710
RESID 20 (K): HA 4.298 4.298 4.696 -0.398
RESID 20 (K): C 176.473 176.473 175.404 1.069
RESID 20 (K): CA 56.169 56.169 55.575 0.594
RESID 20 (K): CB 32.979 32.979 34.187 -1.208
RESID 20 (K): H 8.248 8.248 7.779 0.469
RESID 21 (V): N 121.877 121.877 118.206 3.671
RESID 21 (V): HA 4.070 4.070 4.491 -0.421
RESID 21 (V): C 175.993 175.993 175.109 0.884
RESID 21 (V): CA 62.129 62.129 63.090 -0.961
RESID 21 (V): CB 32.790 32.790 32.675 0.115
RESID 21 (V): H 8.125 8.125 7.461 0.664
RESID 22 (Q): N 124.587 124.587 114.063 10.524
RESID 22 (Q): HA 4.369 4.369 4.732 -0.363
RESID 22 (Q): C 175.871 175.871 177.143 -1.272
RESID 22 (Q): CA 55.548 55.548 55.630 -0.082
RESID 22 (Q): CB 29.585 29.585 29.634 -0.049
RESID 22 (Q): H 8.517 8.517 7.642 0.875
RESID 23 (S): N 117.746 117.746 118.585 -0.839
RESID 23 (S): HA 4.396 4.396 4.246 0.150
RESID 23 (S): C 174.940 174.940 173.500 1.440
RESID 23 (S): CA 58.344 58.344 58.449 -0.105
RESID 23 (S): H 8.397 8.397 8.629 -0.232
RESID 24 (K): N 123.103 123.103 118.589 4.514
RESID 24 (K): HA 4.273 4.273 4.601 -0.328
RESID 24 (K): C 176.597 176.597 175.966 0.631
RESID 24 (K): CA 57.039 57.039 54.435 2.604
RESID 24 (K): CB 32.618 32.618 33.600 -0.982
RESID 24 (K): H 8.483 8.483 7.405 1.078
RESID 25 (D): N 119.685 119.685 126.507 -6.822
RESID 25 (D): HA 4.436 4.436 4.357 0.079
RESID 25 (D): C 176.404 176.404 177.516 -1.112
RESID 25 (D): CA 55.057 55.057 56.731 -1.674
RESID 25 (D): CB 40.908 40.908 40.690 0.218
RESID 25 (D): H 8.314 8.314 8.994 -0.680
RESID 26 (R): N 120.347 120.347 120.252 0.095
RESID 26 (R): HA 4.200 4.200 4.086 0.114
RESID 26 (R): C 176.240 176.240 178.307 -2.067
RESID 26 (R): CA 56.717 56.717 58.749 -2.032
RESID 26 (R): CB 30.282 30.282 30.353 -0.071
RESID 26 (R): H 8.049 8.049 7.754 0.295
RESID 27 (D): N 120.620 120.620 119.360 1.260
RESID 27 (D): HA 4.591 4.591 4.288 0.303
RESID 27 (D): C 177.118 177.118 178.306 -1.188
RESID 27 (D): CA 54.541 54.541 55.709 -1.168
RESID 27 (D): CB 41.077 41.077 40.597 0.480
RESID 27 (D): H 8.126 8.126 7.679 0.447
RESID 28 (M): N 122.891 122.891 119.668 3.223
RESID 28 (M): HA 4.392 4.392 4.193 0.199
RESID 28 (M): C 178.263 178.263 177.134 1.129
RESID 28 (M): CA 56.829 56.829 57.118 -0.289
RESID 28 (M): H 8.607 8.607 8.260 0.347
RESID 29 (G): N 107.365 107.365 109.539 -2.174
RESID 29 (G): HA 4.361 4.361 4.477 -0.116
RESID 29 (G): C 175.260 175.260 176.554 -1.294
RESID 29 (G): CA 48.237 48.237 48.301 -0.064
RESID 29 (G): CB 39.538 39.538 41.116 -1.578
RESID 29 (G): H 8.641 8.641 7.918 0.723
RESID 30 (A): N 123.752 123.752 122.671 1.081
RESID 30 (A): HA 3.971 3.971 4.059 -0.088
RESID 30 (A): C 180.548 180.548 180.064 0.484
RESID 30 (A): CA 54.957 54.957 54.876 0.081
RESID 30 (A): CB 18.068 18.068 18.736 -0.668
RESID 30 (A): H 7.972 7.972 7.244 0.728
RESID 31 (A): N 121.802 121.802 121.367 0.435
RESID 31 (A): HA 4.098 4.098 4.112 -0.014
RESID 31 (A): C 181.104 181.104 180.309 0.795
RESID 31 (A): CA 55.114 55.114 53.845 1.269
RESID 31 (A): CB 18.059 18.059 18.381 -0.323
RESID 31 (A): H 7.939 7.939 7.918 0.021
RESID 32 (L): N 119.688 119.688 121.817 -2.129
RESID 32 (L): HA 4.009 4.009 4.166 -0.157
RESID 32 (L): C 178.190 178.190 179.035 -0.845
RESID 32 (L): CA 57.940 57.940 59.344 -1.405
RESID 32 (L): CB 41.814 41.814 41.489 0.326
RESID 32 (L): H 8.307 8.307 7.881 0.426
RESID 33 (R): N 116.246 116.246 119.530 -3.284
RESID 33 (R): HA 3.838 3.838 4.156 -0.318
RESID 33 (R): C 180.166 180.166 178.497 1.669
RESID 33 (R): CA 61.569 61.569 59.056 2.513
RESID 33 (R): CB 30.611 30.611 30.308 0.303
RESID 33 (R): H 8.423 8.423 7.889 0.534
RESID 34 (S): N 113.170 113.170 113.841 -0.671
RESID 34 (S): HA 4.252 4.252 4.461 -0.209
RESID 34 (S): C 176.666 176.666 176.377 0.289
RESID 34 (S): CA 61.557 61.557 61.010 0.547
RESID 34 (S): CB 62.846 62.846 62.395 0.451
RESID 34 (S): H 8.117 8.117 8.611 -0.494
RESID 35 (A): N 122.963 122.963 124.310 -1.347
RESID 35 (A): HA 3.933 3.933 4.090 -0.157
RESID 35 (A): C 178.921 178.921 179.610 -0.689
RESID 35 (A): CA 54.458 54.458 57.036 -2.578
RESID 35 (A): CB 17.949 17.949 19.026 -1.077
RESID 35 (A): H 7.705 7.705 7.707 -0.002
RESID 36 (Y): N 112.831 112.831 120.535 -7.704
RESID 36 (Y): HA 3.929 3.929 4.426 -0.497
RESID 36 (Y): C 175.716 175.716 177.831 -2.115
RESID 36 (Y): CA 57.752 57.752 60.523 -2.771
RESID 36 (Y): CB 38.555 38.555 37.584 0.971
RESID 36 (Y): H 7.203 7.203 7.645 -0.442
RESID 37 (Q): N 121.418 121.418 119.943 1.475
RESID 37 (Q): HA 4.158 4.158 4.130 0.028
RESID 37 (Q): C 177.510 177.510 176.288 1.222
RESID 37 (Q): CA 58.648 58.648 57.852 0.796
RESID 37 (Q): CB 28.301 28.301 28.529 -0.228
RESID 37 (Q): H 7.208 7.208 7.838 -0.630
RESID 38 (K): N 117.107 117.107 118.077 -0.970
RESID 38 (K): HA 3.985 3.985 4.330 -0.345
RESID 38 (K): C 179.007 179.007 177.460 1.547
RESID 38 (K): CA 59.160 59.160 57.854 1.306
RESID 38 (K): CB 31.695 31.695 32.537 -0.842
RESID 38 (K): H 8.443 8.443 7.569 0.874
RESID 39 (T): N 113.151 113.151 111.835 1.316
RESID 39 (T): HA 3.800 3.800 4.437 -0.637
RESID 39 (T): C 175.621 175.621 176.713 -1.092
RESID 39 (T): CA 67.238 67.238 61.824 5.414
RESID 39 (T): CB 69.537 69.537 69.451 0.086
RESID 39 (T): H 7.610 7.610 7.859 -0.249
RESID 40 (I): N 114.958 114.958 118.681 -3.723
RESID 40 (I): HA 3.749 3.749 3.825 -0.076
RESID 40 (I): C 176.415 176.415 177.004 -0.589
RESID 40 (I): CA 61.895 61.895 64.032 -2.137
RESID 40 (I): CB 36.414 36.414 37.488 -1.074
RESID 40 (I): H 7.132 7.132 7.690 -0.558
RESID 41 (E): N 118.462 118.462 119.593 -1.131
RESID 41 (E): HA 4.127 4.127 4.435 -0.308
RESID 41 (E): C 176.616 176.616 175.797 0.819
RESID 41 (E): CA 56.205 56.205 56.377 -0.172
RESID 41 (E): CB 30.398 30.398 29.906 0.492
RESID 41 (E): H 7.117 7.117 8.290 -1.173
RESID 42 (E): N 120.052 120.052 118.216 1.836
RESID 42 (E): HA 4.138 4.138 4.635 -0.497
RESID 42 (E): C 176.811 176.811 173.757 3.054
RESID 42 (E): CA 56.154 56.154 55.791 0.363
RESID 42 (E): CB 30.896 30.896 29.664 1.232
RESID 42 (E): H 7.057 7.057 7.866 -0.809
RESID 43 (Q): HA 4.114 4.114 4.358 -0.244
RESID 43 (Q): C 176.198 176.198 176.054 0.144
RESID 43 (Q): CA 55.861 55.861 57.383 -1.522
RESID 43 (Q): CB 28.830 28.830 29.029 -0.199
RESID 44 (V): N 126.691 126.691 116.600 10.091
RESID 44 (V): HA 3.938 3.938 4.003 -0.065
RESID 44 (V): C 173.781 173.781 176.564 -2.783
RESID 44 (V): CA 61.374 61.374 63.782 -2.408
RESID 44 (V): CB 32.050 32.050 31.290 0.760
RESID 44 (V): H 8.584 8.584 8.434 0.150
RESID 45 (P): N 116.921 116.921 117.297 -0.376
RESID 45 (P): HA 4.329 4.329 4.495 -0.166
RESID 45 (P): C 177.782 177.782 176.916 0.866
RESID 45 (P): CA 63.158 63.158 62.495 0.663
RESID 45 (P): CB 33.342 33.342 31.541 1.801
RESID 45 (P): H 8.033 8.033 7.906 0.127
RESID 46 (D): N 125.229 125.229 121.173 4.056
RESID 46 (D): HA 4.220 4.220 5.093 -0.873
RESID 46 (D): C 177.904 177.904 173.573 4.331
RESID 46 (D): CA 58.082 58.082 51.022 7.060
RESID 46 (D): CB 40.505 40.505 42.962 -2.457
RESID 46 (D): H 8.856 8.856 7.515 1.341
RESID 47 (E): HA 4.140 4.140 4.707 -0.567
RESID 47 (E): C 179.690 179.690 175.236 4.454
RESID 47 (E): CA 59.409 59.409 56.314 3.095
RESID 47 (E): CB 28.722 28.722 31.685 -2.963
RESID 48 (M): N 115.509 115.509 116.232 -0.723
RESID 48 (M): HA 4.040 4.040 4.663 -0.623
RESID 48 (M): C 177.155 177.155 175.678 1.477
RESID 48 (M): CA 59.219 59.219 54.936 4.283
RESID 48 (M): CB 31.918 31.918 32.780 -0.862
RESID 48 (M): H 7.424 7.424 8.482 -1.058
RESID 49 (L): N 120.007 120.007 121.714 -1.707
RESID 49 (L): HA 3.883 3.883 4.265 -0.382
RESID 49 (L): C 179.486 179.486 176.088 3.398
RESID 49 (L): CA 57.948 57.948 56.131 1.817
RESID 49 (L): CB 40.524 40.524 42.005 -1.481
RESID 49 (L): H 7.509 7.509 8.221 -0.712
RESID 50 (D): N 118.443 118.443 114.151 4.292
RESID 50 (D): HA 4.331 4.331 4.933 -0.602
RESID 50 (D): C 178.881 178.881 174.917 3.964
RESID 50 (D): CA 57.361 57.361 50.889 6.472
RESID 50 (D): CB 40.975 40.975 43.691 -2.716
RESID 50 (D): H 8.412 8.412 7.340 1.072
RESID 51 (L): N 118.483 118.483 121.128 -2.645
RESID 51 (L): HA 3.986 3.986 4.457 -0.471
RESID 51 (L): C 178.678 178.678 176.488 2.190
RESID 51 (L): CA 58.075 58.075 54.921 3.154
RESID 51 (L): CB 42.422 42.422 42.363 0.059
RESID 51 (L): H 6.918 6.918 8.340 -1.422
RESID 52 (L): HA 3.876 3.876 4.262 -0.386
RESID 52 (L): C 180.304 180.304 175.293 5.011
RESID 52 (L): CA 58.043 58.043 55.772 2.272
RESID 52 (L): CB 40.890 40.890 42.502 -1.612
RESID 53 (N): N 117.281 117.281 112.731 4.550
RESID 53 (N): HA 4.434 4.434 4.838 -0.404
RESID 53 (N): C 177.479 177.479 176.414 1.065
RESID 53 (N): CA 55.288 55.288 53.025 2.263
RESID 53 (N): CB 37.923 37.923 38.469 -0.547
RESID 53 (N): H 8.103 8.103 7.931 0.172
RESID 54 (K): N 118.878 118.878 120.968 -2.090
RESID 54 (K): HA 4.198 4.198 3.998 0.200
RESID 54 (K): C 177.907 177.907 177.952 -0.045
RESID 54 (K): CA 57.932 57.932 59.723 -1.791
RESID 54 (K): CB 32.590 32.590 32.269 0.321
RESID 54 (K): H 7.549 7.549 7.815 -0.266
RESID 55 (L): N 120.666 120.666 119.587 1.079
RESID 55 (L): HA 4.496 4.496 3.698 0.798
RESID 55 (L): C 176.584 176.584 177.924 -1.340
RESID 55 (L): CA 53.840 53.840 56.720 -2.880
RESID 55 (L): H 7.461 7.461 7.516 -0.055
RESID 56 (A): N 124.628 124.628 124.080 0.548
RESID 56 (A): HA 4.374 4.374 4.297 0.077
RESID 56 (A): C 177.003 177.003 180.030 -3.027
RESID 56 (A): CA 52.737 52.737 55.435 -2.698
RESID 56 (A): CB 18.967 18.967 18.412 0.555
RESID 56 (A): H 7.630 7.630 7.729 -0.099
RESID 57 (L): N 119.043 119.043 118.165 0.878
RESID 57 (L): HA 4.348 4.348 4.228 0.120
RESID 57 (L): C 175.812 175.812 179.478 -3.666
RESID 57 (L): CA 55.147 55.147 57.908 -2.761
RESID 57 (L): CB 42.248 42.248 41.425 0.823
RESID 57 (L): H 7.573 7.573 8.429 -0.856
RESID 58 (E): N 120.784 120.784 119.910 0.874
RESID 58 (E): HA 4.431 4.431 3.866 0.565
RESID 58 (E): C 176.211 176.211 178.838 -2.627
RESID 58 (E): CA 55.288 55.288 58.870 -3.582
RESID 58 (E): CB 30.453 30.453 28.877 1.576
RESID 58 (E): H 8.292 8.292 8.308 -0.016
RESID 59 (L): N 124.198 124.198 118.585 5.613
RESID 59 (L): HA 4.440 4.440 4.227 0.213
RESID 59 (L): C 176.758 176.758 179.101 -2.343
RESID 59 (L): CA 55.124 55.124 55.790 -0.666
RESID 59 (L): CB 42.304 42.304 41.392 0.911
RESID 59 (L): H 8.569 8.569 7.500 1.069
RESID 60 (V): N 122.364 122.364 123.087 -0.723
RESID 60 (V): HA 4.429 4.429 3.984 0.445
RESID 60 (V): C 174.215 174.215 177.967 -3.752
RESID 60 (V): CA 59.799 59.799 65.335 -5.536
RESID 60 (V): CB 32.682 32.682 32.056 0.626
RESID 60 (V): H 8.087 8.087 7.638 0.449
RESID 61 (P): N 119.284 119.284 117.176 2.108
RESID 61 (P): HA 4.414 4.414 4.081 0.333
RESID 61 (P): C 178.983 178.983 178.853 0.130
RESID 61 (P): CA 63.324 63.324 65.936 -2.612
RESID 61 (P): CB 32.053 32.053 30.904 1.149
RESID 61 (P): H 8.786 8.786 8.772 0.014
RESID 62 (R): N 126.605 126.605 120.424 6.181
RESID 62 (R): HA 4.151 4.151 4.108 0.043
RESID 62 (R): C 181.116 181.116 177.499 3.617
RESID 62 (R): CA 57.397 57.397 57.875 -0.478
RESID 62 (R): H 7.951 7.951 7.655 0.296
RESID 63 (I): N 124.898 124.898 121.589 3.309
RESID 63 (I): HA 3.746 3.746 3.856 -0.110
RESID 63 (I): C 178.549 178.549 176.986 1.563
RESID 63 (I): CA 62.724 62.724 61.793 0.931
RESID 63 (I): CB 36.600 36.600 36.679 -0.079
RESID 63 (I): H 7.531 7.531 7.372 0.159
RESID 64 (W): N 122.035 122.035 121.569 0.466
RESID 64 (W): HA 3.448 3.448 3.628 -0.180
RESID 64 (W): C 178.053 178.053 177.417 0.636
RESID 64 (W): CA 60.765 60.765 61.315 -0.550
RESID 64 (W): CB 28.512 28.512 29.126 -0.614
RESID 64 (W): H 8.719 8.719 7.429 1.290
RESID 65 (A): N 119.840 119.840 119.532 0.308
RESID 65 (A): HA 3.586 3.586 3.867 -0.281
RESID 65 (A): C 180.275 180.275 179.529 0.746
RESID 65 (A): CA 54.704 54.704 54.709 -0.005
RESID 65 (A): CB 18.102 18.102 18.007 0.095
RESID 65 (A): H 8.518 8.518 8.101 0.417
RESID 66 (S): N 111.793 111.793 113.579 -1.786
RESID 66 (S): HA 4.156 4.156 4.202 -0.046
RESID 66 (S): C 175.194 175.194 175.641 -0.447
RESID 66 (S): CA 60.077 60.077 59.664 0.413
RESID 66 (S): CB 63.332 63.332 62.700 0.632
RESID 66 (S): H 7.435 7.435 7.456 -0.021
RESID 67 (A): N 123.331 123.331 122.873 0.458
RESID 67 (A): HA 4.158 4.158 4.377 -0.219
RESID 67 (A): C 177.940 177.940 178.010 -0.070
RESID 67 (A): CA 53.136 53.136 54.295 -1.159
RESID 67 (A): CB 19.077 19.077 19.173 -0.096
RESID 67 (A): H 7.367 7.367 7.189 0.178
RESID 68 (N): N 116.184 116.184 115.650 0.534
RESID 68 (N): HA 4.393 4.393 4.638 -0.245
RESID 68 (N): C 175.253 175.253 176.377 -1.124
RESID 68 (N): CA 53.533 53.533 54.432 -0.899
RESID 68 (N): CB 38.521 38.521 37.891 0.630
RESID 68 (N): H 7.561 7.561 7.458 0.103
RESID 69 (A): N 123.512 123.512 120.077 3.435
RESID 69 (A): HA 4.110 4.110 4.267 -0.157
RESID 69 (A): C 177.945 177.945 177.406 0.539
RESID 69 (A): CA 53.558 53.558 53.103 0.454
RESID 69 (A): CB 18.899 18.899 18.596 0.303
RESID 69 (A): H 7.717 7.717 7.433 0.284
RESID 70 (D): N 118.059 118.059 116.974 1.085
RESID 70 (D): HA 4.594 4.594 4.644 -0.050
RESID 70 (D): C 176.717 176.717 176.645 0.072
RESID 70 (D): CA 54.541 54.541 53.770 0.771
RESID 70 (D): CB 41.151 41.151 41.872 -0.721
RESID 70 (D): H 8.083 8.083 7.501 0.582
RESID 71 (G): N 108.461 108.461 108.014 0.447
RESID 71 (G): C 174.205 174.205 175.350 -1.145
RESID 71 (G): CA 45.419 45.419 45.647 -0.228
RESID 71 (G): H 7.943 7.943 7.691 0.252
RESID 72 (E): N 120.519 120.519 120.407 0.112
RESID 72 (E): HA 4.296 4.296 4.122 0.174
RESID 72 (E): C 176.563 176.563 175.342 1.221
RESID 72 (E): CA 56.432 56.432 57.254 -0.822
RESID 72 (E): CB 30.443 30.443 29.893 0.550
RESID 72 (E): H 8.131 8.131 8.181 -0.050
RESID 73 (A): N 125.291 125.291 118.725 6.566
RESID 73 (A): HA 4.297 4.297 4.615 -0.318
RESID 73 (A): C 177.768 177.768 175.433 2.335
RESID 73 (A): CA 52.609 52.609 51.952 0.657
RESID 73 (A): CB 19.015 19.015 21.354 -2.339
RESID 73 (A): H 8.251 8.251 7.223 1.028
RESID 74 (Q): N 119.622 119.622 118.763 0.859
RESID 74 (Q): HA 4.409 4.409 4.412 -0.003
RESID 74 (Q): C 176.325 176.325 175.679 0.646
RESID 74 (Q): CA 55.800 55.800 56.176 -0.376
RESID 74 (Q): CB 29.411 29.411 30.289 -0.878
RESID 74 (Q): H 8.353 8.353 8.735 -0.382
RESID 75 (T): N 115.042 115.042 113.013 2.029
RESID 75 (T): HA 4.411 4.411 4.539 -0.128
RESID 75 (T): C 174.499 174.499 172.865 1.634
RESID 75 (T): CA 61.662 61.662 61.437 0.225
RESID 75 (T): CB 69.929 69.929 69.723 0.206
RESID 75 (T): H 8.203 8.203 7.654 0.549
RESID 76 (S): N 117.951 117.951 115.942 2.009
RESID 76 (S): HA 4.471 4.471 4.780 -0.309
RESID 76 (S): C 174.494 174.494 172.407 2.087
RESID 76 (S): CA 58.361 58.361 58.071 0.290
RESID 76 (S): CB 63.915 63.915 65.791 -1.876
RESID 76 (S): H 8.351 8.351 8.416 -0.065
RESID 77 (Q): N 122.561 122.561 119.867 2.694
RESID 77 (Q): HA 4.405 4.405 4.535 -0.130
RESID 77 (Q): C 175.964 175.964 173.814 2.150
RESID 77 (Q): CA 55.818 55.818 55.934 -0.115
RESID 77 (Q): CB 29.414 29.414 31.507 -2.093
RESID 77 (Q): H 8.451 8.451 8.596 -0.145
RESID 78 (S): N 116.941 116.941 115.636 1.305
RESID 78 (S): HA 4.471 4.471 4.859 -0.388
RESID 78 (S): C 174.388 174.388 172.964 1.424
RESID 78 (S): CA 58.309 58.309 57.879 0.430
RESID 78 (S): CB 64.014 64.014 66.723 -2.709
RESID 78 (S): H 8.362 8.362 8.438 -0.076
RESID 79 (D): N 122.491 122.491 120.232 2.259
RESID 79 (D): HA 4.632 4.632 4.715 -0.083
RESID 79 (D): C 176.035 176.035 175.471 0.564
RESID 79 (D): CA 54.279 54.279 53.761 0.518
RESID 79 (D): CB 41.061 41.061 41.458 -0.397
RESID 79 (D): H 8.372 8.372 8.518 -0.146
RESID 80 (A): N 123.649 123.649 122.457 1.192
RESID 80 (A): HA 4.299 4.299 4.276 0.023
RESID 80 (A): C 177.238 177.238 178.392 -1.154
RESID 80 (A): CA 52.541 52.541 52.440 0.101
RESID 80 (A): CB 19.484 19.484 19.443 0.041
RESID 80 (A): H 8.141 8.141 7.725 0.416
RESID 81 (E): N 119.246 119.246 119.954 -0.708
RESID 81 (E): HA 4.383 4.383 4.082 0.301
RESID 81 (E): C 176.912 176.912 176.856 0.056
RESID 81 (E): CA 56.000 56.000 57.630 -1.630
RESID 81 (E): CB 31.218 31.218 29.756 1.462
RESID 81 (E): H 8.313 8.313 8.555 -0.242
RESID 82 (G): N 109.355 109.355 106.381 2.974
RESID 82 (G): C 175.179 175.179 174.500 0.679
RESID 82 (G): CA 45.641 45.641 44.950 0.691
RESID 82 (G): H 8.424 8.424 8.078 0.346
RESID 83 (T): N 114.452 114.452 113.518 0.934
RESID 83 (T): HA 4.066 4.066 4.704 -0.638
RESID 83 (T): C 176.124 176.124 174.428 1.696
RESID 83 (T): CA 63.998 63.998 61.324 2.674
RESID 83 (T): CB 69.002 69.002 69.227 -0.225
RESID 83 (T): H 8.272 8.272 7.849 0.423
RESID 84 (E): N 122.854 122.854 119.441 3.413
RESID 84 (E): HA 3.920 3.920 4.472 -0.552
RESID 84 (E): C 177.003 177.003 177.181 -0.178
RESID 84 (E): CA 58.507 58.507 57.668 0.839
RESID 84 (E): CB 28.843 28.843 30.247 -1.404
RESID 84 (E): H 8.680 8.680 8.416 0.264
RESID 85 (A): N 121.628 121.628 124.262 -2.634
RESID 85 (A): HA 3.972 3.972 4.180 -0.208
RESID 85 (A): C 179.960 179.960 179.086 0.874
RESID 85 (A): CA 54.795 54.795 54.566 0.229
RESID 85 (A): CB 18.426 18.426 18.220 0.206
RESID 85 (A): H 7.790 7.790 8.322 -0.532
RESID 86 (V): N 118.470 118.470 118.099 0.371
RESID 86 (V): HA 3.707 3.707 3.862 -0.155
RESID 86 (V): C 177.659 177.659 176.062 1.597
RESID 86 (V): CA 65.410 65.410 64.442 0.968
RESID 86 (V): CB 31.753 31.753 31.758 -0.004
RESID 86 (V): H 7.721 7.721 8.033 -0.312
RESID 87 (A): N 122.747 122.747 118.596 4.151
RESID 87 (A): HA 3.999 3.999 4.450 -0.451
RESID 87 (A): C 179.414 179.414 177.802 1.612
RESID 87 (A): CA 55.075 55.075 53.206 1.869
RESID 87 (A): CB 18.109 18.109 18.984 -0.875
RESID 87 (A): H 7.864 7.864 7.439 0.425
RESID 88 (R): N 116.481 116.481 114.874 1.607
RESID 88 (R): HA 4.022 4.022 4.491 -0.469
RESID 88 (R): C 178.564 178.564 177.648 0.916
RESID 88 (R): CA 58.902 58.902 56.457 2.445
RESID 88 (R): CB 30.143 30.143 30.650 -0.507
RESID 88 (R): H 8.294 8.294 7.514 0.780
RESID 89 (A): N 121.255 121.255 122.640 -1.385
RESID 89 (A): HA 4.159 4.159 4.307 -0.148
RESID 89 (A): C 179.693 179.693 177.388 2.305
RESID 89 (A): CA 54.490 54.490 53.866 0.624
RESID 89 (A): CB 18.279 18.279 18.776 -0.497
RESID 89 (A): H 7.863 7.863 8.369 -0.506
RESID 90 (R): N 116.570 116.570 113.988 2.582
RESID 90 (R): HA 4.152 4.152 4.369 -0.217
RESID 90 (R): C 178.476 178.476 174.902 3.574
RESID 90 (R): CA 58.249 58.249 56.945 1.304
RESID 90 (R): CB 29.557 29.557 31.339 -1.782
RESID 90 (R): H 7.869 7.869 8.082 -0.213
RESID 91 (L): N 118.295 118.295 118.210 0.085
RESID 91 (L): HA 4.213 4.213 4.551 -0.338
RESID 91 (L): C 179.399 179.399 177.007 2.392
RESID 91 (L): CA 57.384 57.384 54.092 3.292
RESID 91 (L): CB 42.139 42.139 41.625 0.514
RESID 91 (L): H 8.051 8.051 7.725 0.326
RESID 92 (A): N 120.491 120.491 122.784 -2.293
RESID 92 (A): HA 4.088 4.088 4.202 -0.114
RESID 92 (A): C 178.190 178.190 177.941 0.249
RESID 92 (A): CA 54.269 54.269 54.112 0.157
RESID 92 (A): CB 18.855 18.855 17.986 0.869
RESID 92 (A): H 7.931 7.931 8.107 -0.176
RESID 93 (R): N 114.593 114.593 116.313 -1.720
RESID 93 (R): HA 4.304 4.304 4.508 -0.203
RESID 93 (R): CA 56.024 56.024 55.506 0.518
RESID 93 (R): CB 30.506 30.506 30.685 -0.179
RESID 93 (R): H 7.448 7.448 8.010 -0.562
RESID 94 (M): N 118.509 118.509 120.046 -1.537
RESID 94 (M): HA 4.553 4.553 4.637 -0.084
RESID 94 (M): C 176.559 176.559 175.094 1.465
RESID 94 (M): CA 55.393 55.393 54.914 0.479
RESID 94 (M): CB 34.235 34.235 34.795 -0.560
RESID 94 (M): H 7.392 7.392 7.692 -0.300
RESID 95 (T): N 114.581 114.581 119.742 -5.161
RESID 95 (T): HA 4.539 4.539 4.621 -0.082
RESID 95 (T): C 173.772 173.772 174.657 -0.885
RESID 95 (T): CA 60.392 60.392 58.908 1.484
RESID 95 (T): CB 68.067 68.067 69.803 -1.736
RESID 95 (T): H 8.707 8.707 8.498 0.209
RESID 96 (P): HA 4.588 4.588 4.293 0.295
RESID 96 (P): CA 66.116 66.116 65.134 0.982
RESID 96 (P): CB 32.251 32.251 31.850 0.401
RESID 97 (L): N 117.653 117.653 117.849 -0.196
RESID 97 (L): HA 4.179 4.179 4.239 -0.060
RESID 97 (L): C 178.696 178.696 178.106 0.590
RESID 97 (L): CA 58.228 58.228 57.643 0.585
RESID 97 (L): CB 42.118 42.118 41.300 0.818
RESID 97 (L): H 8.446 8.446 7.506 0.940
RESID 98 (S): N 115.237 115.237 115.051 0.186
RESID 98 (S): HA 4.063 4.063 4.149 -0.086
RESID 98 (S): C 177.476 177.476 176.591 0.885
RESID 98 (S): CA 62.594 62.594 61.477 1.117
RESID 98 (S): CB 62.761 62.761 62.758 0.003
RESID 98 (S): H 7.606 7.606 7.775 -0.169
RESID 100 (Q): N 116.092 116.092 118.707 -2.615
RESID 100 (Q): HA 3.894 3.894 4.072 -0.178
RESID 100 (Q): C 177.312 177.312 178.146 -0.834
RESID 100 (Q): CA 59.961 59.961 58.224 1.737
RESID 100 (Q): CB 30.287 30.287 28.655 1.632
RESID 100 (Q): H 8.114 8.114 7.595 0.519
RESID 101 (A): N 119.600 119.600 122.275 -2.675
RESID 101 (A): HA 3.717 3.717 4.001 -0.284
RESID 101 (A): C 179.839 179.839 179.210 0.629
RESID 101 (A): CA 56.245 56.245 54.833 1.412
RESID 101 (A): CB 19.015 19.015 18.574 0.441
RESID 101 (A): H 8.219 8.219 7.586 0.633
RESID 102 (L): N 118.335 118.335 120.012 -1.677
RESID 102 (L): HA 3.992 3.992 4.077 -0.085
RESID 102 (L): C 177.775 177.775 178.231 -0.456
RESID 102 (L): CA 58.090 58.090 57.869 0.221
RESID 102 (L): CB 41.880 41.880 42.327 -0.446
RESID 102 (L): H 8.467 8.467 7.834 0.633
RESID 103 (L): N 116.545 116.545 113.448 3.097
RESID 103 (L): HA 4.022 4.022 4.539 -0.517
RESID 103 (L): C 180.134 180.134 177.501 2.633
RESID 103 (L): CA 58.211 58.211 56.339 1.872
RESID 103 (L): CB 42.174 42.174 41.245 0.929
RESID 103 (L): H 8.661 8.661 7.521 1.139
RESID 104 (L): N 117.610 117.610 118.921 -1.311
RESID 104 (L): HA 3.895 3.895 4.618 -0.723
RESID 104 (L): C 177.169 177.169 176.710 0.459
RESID 104 (L): CA 57.934 57.934 55.475 2.459
RESID 104 (L): CB 42.610 42.610 42.872 -0.262
RESID 104 (L): H 9.043 9.043 7.313 1.730
RESID 105 (T): N 105.604 105.604 108.428 -2.824
RESID 105 (T): HA 4.932 4.932 4.497 0.435
RESID 105 (T): C 176.239 176.239 175.439 0.800
RESID 105 (T): CA 61.398 61.398 62.498 -1.100
RESID 105 (T): CB 69.252 69.252 70.530 -1.278
RESID 105 (T): H 7.253 7.253 7.520 -0.267
RESID 106 (A): N 124.411 124.411 125.427 -1.016
RESID 106 (A): HA 4.268 4.268 4.362 -0.094
RESID 106 (A): C 177.922 177.922 177.650 0.272
RESID 106 (A): CA 54.531 54.531 54.402 0.129
RESID 106 (A): CB 18.565 18.565 19.108 -0.543
RESID 106 (A): H 8.555 8.555 8.365 0.190
RESID 107 (M): N 114.098 114.098 114.269 -0.171
RESID 107 (M): HA 4.277 4.277 4.688 -0.411
RESID 107 (M): C 177.201 177.201 175.494 1.707
RESID 107 (M): CA 58.804 58.804 55.952 2.852
RESID 107 (M): CB 34.074 34.074 32.258 1.816
RESID 107 (M): H 7.167 7.167 7.483 -0.316
RESID 108 (E): N 112.646 112.646 120.860 -8.214
RESID 108 (E): HA 3.882 3.882 4.419 -0.537
RESID 108 (E): C 177.508 177.508 177.167 0.341
RESID 108 (E): CA 56.268 56.268 56.175 0.093
RESID 108 (E): CB 30.219 30.219 30.472 -0.253
RESID 108 (E): H 8.292 8.292 8.135 0.157
RESID 109 (G): N 104.766 104.766 108.559 -3.793
RESID 109 (G): CA 46.196 46.196 45.871 0.325
RESID 109 (G): H 6.709 6.709 8.077 -1.368
RESID 110 (F): N 119.474 119.474 120.267 -0.793
RESID 110 (F): HA 4.531 4.531 4.288 0.243
RESID 110 (F): C 176.324 176.324 176.644 -0.320
RESID 110 (F): CA 59.275 59.275 58.578 0.698
RESID 110 (F): CB 38.296 38.296 39.395 -1.099
RESID 110 (F): H 8.304 8.304 7.755 0.549
RESID 111 (S): N 118.645 118.645 118.541 0.104
RESID 111 (S): HA 4.524 4.524 4.749 -0.225
RESID 111 (S): CA 55.986 55.986 56.668 -0.682
RESID 111 (S): CB 62.544 62.544 63.653 -1.109
RESID 111 (S): H 9.382 9.382 8.822 0.560
RESID 112 (P): HA 3.998 3.998 4.362 -0.364
RESID 112 (P): CA 66.492 66.492 64.928 1.564
RESID 112 (P): CB 31.558 31.558 31.865 -0.307
RESID 113 (E): N 115.662 115.662 119.009 -3.347
RESID 113 (E): HA 4.083 4.083 4.182 -0.099
RESID 113 (E): C 179.203 179.203 178.569 0.634
RESID 113 (E): CA 59.923 59.923 59.231 0.692
RESID 113 (E): CB 28.823 28.823 29.699 -0.876
RESID 113 (E): H 8.779 8.779 8.403 0.376
RESID 114 (D): N 123.512 123.512 120.011 3.501
RESID 114 (D): HA 4.423 4.423 4.550 -0.127
RESID 114 (D): CA 56.877 56.877 56.759 0.118
RESID 114 (D): CB 40.109 40.109 40.532 -0.423
RESID 114 (D): H 7.846 7.846 7.978 -0.132
RESID 115 (A): N 121.791 121.791 120.817 0.974
RESID 115 (A): HA 3.646 3.646 4.099 -0.453
RESID 115 (A): C 178.162 178.162 178.221 -0.059
RESID 115 (A): CA 55.078 55.078 54.046 1.032
RESID 115 (A): CB 17.851 17.851 18.415 -0.564
RESID 115 (A): H 8.922 8.922 8.063 0.859
RESID 116 (A): N 120.275 120.275 120.457 -0.182
RESID 116 (A): HA 3.610 3.610 4.144 -0.534
RESID 116 (A): C 179.685 179.685 178.601 1.084
RESID 116 (A): CA 55.636 55.636 54.114 1.522
RESID 116 (A): CB 18.007 18.007 19.311 -1.304
RESID 116 (A): H 8.399 8.399 7.404 0.995
RESID 117 (Y): N 118.295 118.295 120.858 -2.563
RESID 117 (Y): HA 4.186 4.186 4.247 -0.061
RESID 117 (Y): C 177.179 177.179 177.892 -0.713
RESID 117 (Y): CA 59.929 59.929 60.078 -0.149
RESID 117 (Y): CB 37.733 37.733 38.328 -0.595
RESID 117 (Y): H 7.168 7.168 7.553 -0.385
RESID 118 (L): N 117.458 117.458 115.766 1.692
RESID 118 (L): HA 3.589 3.589 3.879 -0.290
RESID 118 (L): C 178.388 178.388 177.045 1.343
RESID 118 (L): CA 57.680 57.680 55.647 2.033
RESID 118 (L): CB 42.281 42.281 41.738 0.543
RESID 118 (L): H 7.595 7.595 7.463 0.132
RESID 119 (I): N 111.908 111.908 110.375 1.533
RESID 119 (I): HA 4.159 4.159 4.473 -0.314
RESID 119 (I): C 174.157 174.157 175.446 -1.289
RESID 119 (I): CA 61.204 61.204 59.820 1.384
RESID 119 (I): CB 38.122 38.122 39.513 -1.391
RESID 119 (I): H 7.964 7.964 7.262 0.702
RESID 120 (E): N 118.108 118.108 119.528 -1.420
RESID 120 (E): HA 3.791 3.791 3.983 -0.192
RESID 120 (E): C 175.575 175.575 175.333 0.242
RESID 120 (E): CA 57.315 57.315 57.553 -0.238
RESID 120 (E): CB 26.716 26.716 27.515 -0.799
RESID 120 (E): H 7.710 7.710 7.925 -0.215
RESID 121 (V): N 110.769 110.769 114.610 -3.841
RESID 121 (V): HA 4.674 4.674 4.528 0.146
RESID 121 (V): C 174.543 174.543 174.238 0.305
RESID 121 (V): CA 58.523 58.523 59.900 -1.377
RESID 121 (V): CB 34.907 34.907 34.199 0.709
RESID 121 (V): H 7.638 7.638 7.946 -0.308
RESID 122 (D): N 118.514 118.514 118.126 0.388
RESID 122 (D): HA 4.715 4.715 4.835 -0.120
RESID 122 (D): C 178.242 178.242 177.465 0.777
RESID 122 (D): CA 54.115 54.115 53.718 0.397
RESID 122 (D): CB 42.831 42.831 42.522 0.309
RESID 122 (D): H 8.439 8.439 8.428 0.011
RESID 123 (T): N 118.509 118.509 117.982 0.527
RESID 123 (T): HA 3.587 3.587 4.238 -0.651
RESID 123 (T): C 176.517 176.517 176.601 -0.084
RESID 123 (T): CA 67.116 67.116 65.945 1.171
RESID 123 (T): CB 68.163 68.163 68.759 -0.596
RESID 123 (T): H 8.475 8.475 8.424 0.051
RESID 124 (S): N 115.600 115.600 115.159 0.441
RESID 124 (S): HA 4.191 4.191 4.264 -0.073
RESID 124 (S): C 176.250 176.250 176.299 -0.049
RESID 124 (S): CA 61.223 61.223 60.946 0.277
RESID 124 (S): CB 62.415 62.415 63.055 -0.640
RESID 124 (S): H 8.469 8.469 8.667 -0.198
RESID 125 (E): N 122.460 122.460 121.343 1.117
RESID 125 (E): HA 4.258 4.258 4.139 0.119
RESID 125 (E): C 178.344 178.344 178.830 -0.486
RESID 125 (E): CA 58.119 58.119 58.979 -0.860
RESID 125 (E): CB 29.569 29.569 29.378 0.191
RESID 125 (E): H 7.658 7.658 7.569 0.089
RESID 126 (V): N 119.223 119.223 119.674 -0.451
RESID 126 (V): HA 3.328 3.328 3.633 -0.305
RESID 126 (V): C 177.025 177.025 177.889 -0.864
RESID 126 (V): CA 67.909 67.909 66.948 0.961
RESID 126 (V): CB 31.310 31.310 31.324 -0.014
RESID 126 (V): H 7.615 7.615 7.590 0.025
RESID 127 (E): N 116.926 116.926 119.250 -2.324
RESID 127 (E): HA 4.002 4.002 3.922 0.080
RESID 127 (E): C 179.487 179.487 179.095 0.392
RESID 127 (E): CA 59.853 59.853 60.210 -0.357
RESID 127 (E): CB 29.248 29.248 29.291 -0.044
RESID 127 (E): H 7.890 7.890 7.731 0.159
RESID 128 (T): N 116.864 116.864 116.813 0.051
RESID 128 (T): HA 3.939 3.939 4.168 -0.229
RESID 128 (T): C 176.124 176.124 176.691 -0.567
RESID 128 (T): CA 66.483 66.483 66.568 -0.085
RESID 128 (T): CB 68.625 68.625 68.678 -0.053
RESID 128 (T): H 7.698 7.698 7.541 0.157
RESID 129 (L): N 122.842 122.842 121.983 0.859
RESID 129 (L): HA 4.022 4.022 4.126 -0.104
RESID 129 (L): CA 57.996 57.996 58.088 -0.092
RESID 129 (L): CB 42.173 42.173 41.748 0.425
RESID 129 (L): H 8.439 8.439 8.319 0.120
RESID 130 (V): N 119.665 119.665 114.486 5.179
RESID 130 (V): HA 3.473 3.473 3.990 -0.517
RESID 130 (V): C 177.491 177.491 177.471 0.020
RESID 130 (V): CA 67.591 67.591 65.362 2.229
RESID 130 (V): CB 31.490 31.490 31.020 0.470
RESID 130 (V): H 8.448 8.448 8.239 0.209
RESID 131 (T): N 116.355 116.355 118.193 -1.838
RESID 131 (T): HA 3.839 3.839 4.037 -0.198
RESID 131 (T): CA 67.282 67.282 67.853 -0.571
RESID 131 (T): CB 68.490 68.490 68.583 -0.093
RESID 131 (T): H 8.180 8.180 7.520 0.660
RESID 132 (E): N 121.882 121.882 120.760 1.122
RESID 132 (E): HA 4.086 4.086 4.070 0.016
RESID 132 (E): C 177.003 177.003 178.289 -1.286
RESID 132 (E): CA 59.452 59.452 58.847 0.605
RESID 132 (E): CB 29.247 29.247 29.437 -0.190
RESID 132 (E): H 8.317 8.317 8.351 -0.034
RESID 133 (A): N 123.361 123.361 122.806 0.555
RESID 133 (A): HA 4.179 4.179 4.190 -0.011
RESID 133 (A): C 180.131 180.131 179.733 0.398
RESID 133 (A): CA 55.354 55.354 55.130 0.224
RESID 133 (A): CB 19.886 19.886 18.492 1.394
RESID 133 (A): H 8.125 8.125 7.597 0.528
RESID 134 (L): N 116.750 116.750 116.120 0.630
RESID 134 (L): HA 3.998 3.998 4.110 -0.112
RESID 134 (L): C 179.663 179.663 178.424 1.239
RESID 134 (L): CA 57.583 57.583 57.767 -0.184
RESID 134 (L): CB 41.334 41.334 40.901 0.433
RESID 134 (L): H 8.497 8.497 7.894 0.603
RESID 135 (A): N 122.299 122.299 122.747 -0.448
RESID 135 (A): HA 4.207 4.207 4.135 0.072
RESID 135 (A): C 180.454 180.454 179.781 0.673
RESID 135 (A): CA 54.831 54.831 55.092 -0.261
RESID 135 (A): CB 17.922 17.922 18.221 -0.299
RESID 135 (A): H 8.027 8.027 7.659 0.368
RESID 136 (E): N 119.193 119.193 117.760 1.433
RESID 136 (E): HA 4.184 4.184 4.165 0.019
RESID 136 (E): C 179.003 179.003 178.669 0.334
RESID 136 (E): CA 58.546 58.546 58.387 0.159
RESID 136 (E): CB 29.330 29.330 29.273 0.057
RESID 136 (E): H 7.943 7.943 7.857 0.086
RESID 137 (I): N 119.392 119.392 119.890 -0.498
RESID 137 (I): HA 3.712 3.712 3.851 -0.139
RESID 137 (I): C 177.681 177.681 177.691 -0.010
RESID 137 (I): CA 64.879 64.879 63.468 1.411
RESID 137 (I): CB 37.929 37.929 37.845 0.084
RESID 137 (I): H 7.908 7.908 7.420 0.488
RESID 139 (K): N 119.181 119.181 119.785 -0.604
RESID 139 (K): HA 4.028 4.028 4.132 -0.104
RESID 139 (K): C 178.523 178.523 177.457 1.066
RESID 139 (K): CA 58.839 58.839 58.371 0.468
RESID 139 (K): CB 32.704 32.704 33.099 -0.395
RESID 139 (K): H 7.849 7.849 7.819 0.030
RESID 140 (Q): N 118.425 118.425 113.453 4.972
RESID 140 (Q): HA 4.223 4.223 4.427 -0.204
RESID 140 (Q): C 176.396 176.396 176.117 0.279
RESID 140 (Q): CA 57.173 57.173 55.900 1.273
RESID 140 (Q): CB 29.214 29.214 30.747 -1.533
RESID 140 (Q): H 8.051 8.051 7.854 0.197
RESID 141 (T): N 114.618 114.618 113.608 1.010
RESID 141 (T): HA 4.102 4.102 3.867 0.235
RESID 141 (T): C 175.531 175.531 173.487 2.044
RESID 141 (T): CA 64.179 64.179 63.996 0.183
RESID 141 (T): CB 69.315 69.315 67.633 1.682
RESID 141 (T): H 8.129 8.129 8.445 -0.316
RESID 142 (R): N 121.998 121.998 117.728 4.270
RESID 142 (R): HA 4.210 4.210 4.436 -0.226
RESID 142 (R): C 176.918 176.918 174.043 2.875
RESID 142 (R): CA 57.224 57.224 55.302 1.922
RESID 142 (R): CB 30.317 30.317 34.284 -3.967
RESID 142 (R): H 8.087 8.087 7.527 0.560
RESID 143 (A): N 122.684 122.684 122.753 -0.069
RESID 143 (A): HA 4.207 4.207 4.753 -0.545
RESID 143 (A): C 178.376 178.376 175.611 2.765
RESID 143 (A): CA 53.303 53.303 52.755 0.548
RESID 143 (A): CB 18.612 18.612 20.389 -1.777
RESID 143 (A): H 7.923 7.923 8.429 -0.506
RESID 144 (L): N 119.264 119.264 115.747 3.517
RESID 144 (L): HA 4.234 4.234 4.754 -0.520
RESID 144 (L): C 177.683 177.683 175.683 2.000
RESID 144 (L): CA 55.597 55.597 54.975 0.622
RESID 144 (L): CB 42.169 42.169 42.205 -0.036
RESID 144 (L): H 7.876 7.876 7.958 -0.082
RESID 145 (E): N 119.841 119.841 121.517 -1.676
RESID 145 (E): HA 4.213 4.213 4.775 -0.562
RESID 145 (E): C 176.378 176.378 174.674 1.704
RESID 145 (E): CA 56.713 56.713 55.725 0.988
RESID 145 (E): CB 30.119 30.119 32.332 -2.213
RESID 145 (E): H 8.010 8.010 8.007 0.003
RESID 146 (L): N 121.776 121.776 116.777 4.999
RESID 146 (L): HA 4.297 4.297 4.760 -0.463
RESID 146 (L): C 176.918 176.918 175.620 1.298
RESID 146 (L): CA 55.151 55.151 54.334 0.817
RESID 146 (L): CB 42.301 42.301 43.543 -1.242
RESID 146 (L): H 7.962 7.962 8.096 -0.134
RESID 147 (V): N 121.369 121.369 119.100 2.269
RESID 147 (V): HA 4.353 4.353 3.889 0.464
RESID 147 (V): C 174.160 174.160 174.572 -0.412
RESID 147 (V): CA 59.838 59.838 63.177 -3.339
RESID 147 (V): CB 32.598 32.598 30.367 2.231
RESID 147 (V): H 7.815 7.815 8.379 -0.564
RESID 148 (P): HA 4.376 4.376 4.443 -0.067
RESID 148 (P): CA 63.103 63.103 62.926 0.177
RESID 148 (P): CB 32.014 32.014 32.880 -0.867
RESID 149 (R): N 121.846 121.846 119.376 2.470
RESID 149 (R): HA 4.378 4.378 4.123 0.255
RESID 149 (R): C 176.995 176.995 174.931 2.064
RESID 149 (R): CA 56.347 56.347 55.686 0.661
RESID 149 (R): CB 30.784 30.784 32.484 -1.700
RESID 149 (R): H 8.445 8.445 8.377 0.068
RESID 150 (G): N 109.882 109.882 108.220 1.662
RESID 150 (G): C 174.014 174.014 172.239 1.775
RESID 150 (G): CA 45.088 45.088 45.401 -0.312
RESID 150 (G): H 8.439 8.439 7.610 0.829
RESID 151 (S): N 115.455 115.455 112.565 2.890
RESID 151 (S): HA 4.454 4.454 4.829 -0.375
RESID 151 (S): C 174.617 174.617 174.017 0.600
RESID 151 (S): CA 58.269 58.269 58.514 -0.245
RESID 151 (S): CB 63.863 63.863 64.031 -0.168
RESID 151 (S): H 8.149 8.149 8.589 -0.440
RESID 152 (H): N 121.149 121.149 118.158 2.991
RESID 152 (H): HA 4.065 4.065 4.881 -0.816
RESID 152 (H): C 175.965 175.965 174.295 1.670
RESID 152 (H): CA 62.285 62.285 56.147 6.138
RESID 152 (H): CB 32.655 32.655 29.537 3.119
RESID 152 (H): H 8.099 8.099 7.831 0.268
RESID 153 (H): N 123.763 123.763 117.501 6.262
RESID 153 (H): HA 4.524 4.524 4.596 -0.072
RESID 153 (H): C 176.028 176.028 174.810 1.218
RESID 153 (H): CA 56.388 56.388 54.534 1.854
RESID 153 (H): CB 30.514 30.514 28.553 1.961
RESID 153 (H): H 8.348 8.348 7.652 0.696
N HA C CA CB H
RESID 4 (L): 6.450 0.537 ----- -3.440 ----- -0.440
RESID 5 (P): -1.006 0.024 1.705 -0.940 0.049 -0.420
RESID 6 (G): 3.898 -0.399 0.137 0.090 -1.876 0.356
RESID 7 (N): 0.627 -0.436 -1.246 -0.435 -0.405 0.331
RESID 8 (K): 0.715 -0.299 0.552 -4.197 2.423 0.328
RESID 9 (D): ----- 0.103 1.157 -1.148 0.875 -----
RESID 10 (K): 6.385 -0.264 -0.179 1.399 -0.870 0.530
RESID 11 (K): -1.856 -0.070 0.714 -4.148 1.755 0.745
RESID 12 (A): ----- -0.046 -1.006 -0.989 0.985 -----
RESID 13 (S): 0.092 0.123 -1.051 -2.627 0.948 0.255
RESID 14 (L): 3.690 0.397 1.440 1.149 0.645 0.634
RESID 15 (K): 5.660 0.140 -2.680 -1.074 0.507 0.425
RESID 16 (K): 2.201 -0.262 -0.796 -3.327 0.510 0.676
RESID 17 (S): 13.282 -0.326 -2.451 -0.837 -0.248 0.908
RESID 18 (P): -7.650 0.376 0.525 -1.214 ----- 1.210
RESID 19 (A): 1.767 0.098 0.695 -1.208 0.563 0.884
RESID 20 (K): 3.710 -0.398 1.069 0.594 -1.208 0.469
RESID 21 (V): 3.671 -0.421 0.884 -0.961 0.115 0.664
RESID 22 (Q): 10.524 -0.363 -1.272 -0.082 -0.049 0.875
RESID 23 (S): -0.839 0.150 1.440 -0.105 ----- -0.232
RESID 24 (K): 4.514 -0.328 0.631 2.604 -0.982 1.078
RESID 25 (D): -6.822 0.079 -1.112 -1.674 0.218 -0.680
RESID 26 (R): 0.095 0.114 -2.067 -2.032 -0.071 0.295
RESID 27 (D): 1.260 0.303 -1.188 -1.168 0.480 0.447
RESID 28 (M): 3.223 0.199 1.129 -0.289 ----- 0.347
RESID 29 (G): -2.174 -0.116 -1.294 -0.064 -1.578 0.723
RESID 30 (A): 1.081 -0.088 0.484 0.081 -0.668 0.728
RESID 31 (A): 0.435 -0.014 0.795 1.269 -0.323 0.021
RESID 32 (L): -2.129 -0.157 -0.845 -1.405 0.326 0.426
RESID 33 (R): -3.284 -0.318 1.669 2.513 0.303 0.534
RESID 34 (S): -0.671 -0.209 0.289 0.547 0.451 -0.494
RESID 35 (A): -1.347 -0.157 -0.689 -2.578 -1.077 -0.002
RESID 36 (Y): -7.704 -0.497 -2.115 -2.771 0.971 -0.442
RESID 37 (Q): 1.475 0.028 1.222 0.796 -0.228 -0.630
RESID 38 (K): -0.970 -0.345 1.547 1.306 -0.842 0.874
RESID 39 (T): 1.316 -0.637 -1.092 5.414 0.086 -0.249
RESID 40 (I): -3.723 -0.076 -0.589 -2.137 -1.074 -0.558
RESID 41 (E): -1.131 -0.308 0.819 -0.172 0.492 -1.173
RESID 42 (E): 1.836 -0.497 3.054 0.363 1.232 -0.809
RESID 43 (Q): ----- -0.244 0.144 -1.522 -0.199 -----
RESID 44 (V): 10.091 -0.065 -2.783 -2.408 0.760 0.150
RESID 45 (P): -0.376 -0.166 0.866 0.663 1.801 0.127
RESID 46 (D): 4.056 -0.873 4.331 7.060 -2.457 1.341
RESID 47 (E): ----- -0.567 4.454 3.095 -2.963 -----
RESID 48 (M): -0.723 -0.623 1.477 4.283 -0.862 -1.058
RESID 49 (L): -1.707 -0.382 3.398 1.817 -1.481 -0.712
RESID 50 (D): 4.292 -0.602 3.964 6.472 -2.716 1.072
RESID 51 (L): -2.645 -0.471 2.190 3.154 0.059 -1.422
RESID 52 (L): ----- -0.386 5.011 2.272 -1.612 -----
RESID 53 (N): 4.550 -0.404 1.065 2.263 -0.547 0.172
RESID 54 (K): -2.090 0.200 -0.045 -1.791 0.321 -0.266
RESID 55 (L): 1.079 0.798 -1.340 -2.880 ----- -0.055
RESID 56 (A): 0.548 0.077 -3.027 -2.698 0.555 -0.099
RESID 57 (L): 0.878 0.120 -3.666 -2.761 0.823 -0.856
RESID 58 (E): 0.874 0.565 -2.627 -3.582 1.576 -0.016
RESID 59 (L): 5.613 0.213 -2.343 -0.666 0.911 1.069
RESID 60 (V): -0.723 0.445 -3.752 -5.536 0.626 0.449
RESID 61 (P): 2.108 0.333 0.130 -2.612 1.149 0.014
RESID 62 (R): 6.181 0.043 3.617 -0.478 ----- 0.296
RESID 63 (I): 3.309 -0.110 1.563 0.931 -0.079 0.159
RESID 64 (W): 0.466 -0.180 0.636 -0.550 -0.614 1.290
RESID 65 (A): 0.308 -0.281 0.746 -0.005 0.095 0.417
RESID 66 (S): -1.786 -0.046 -0.447 0.413 0.632 -0.021
RESID 67 (A): 0.458 -0.219 -0.070 -1.159 -0.096 0.178
RESID 68 (N): 0.534 -0.245 -1.124 -0.899 0.630 0.103
RESID 69 (A): 3.435 -0.157 0.539 0.454 0.303 0.284
RESID 70 (D): 1.085 -0.050 0.072 0.771 -0.721 0.582
RESID 71 (G): 0.447 ----- -1.145 -0.228 ----- 0.252
RESID 72 (E): 0.112 0.174 1.221 -0.822 0.550 -0.050
RESID 73 (A): 6.566 -0.318 2.335 0.657 -2.339 1.028
RESID 74 (Q): 0.859 -0.003 0.646 -0.376 -0.878 -0.382
RESID 75 (T): 2.029 -0.128 1.634 0.225 0.206 0.549
RESID 76 (S): 2.009 -0.309 2.087 0.290 -1.876 -0.065
RESID 77 (Q): 2.694 -0.130 2.150 -0.115 -2.093 -0.145
RESID 78 (S): 1.305 -0.388 1.424 0.430 -2.709 -0.076
RESID 79 (D): 2.259 -0.083 0.564 0.518 -0.397 -0.146
RESID 80 (A): 1.192 0.023 -1.154 0.101 0.041 0.416
RESID 81 (E): -0.708 0.301 0.056 -1.630 1.462 -0.242
RESID 82 (G): 2.974 ----- 0.679 0.691 ----- 0.346
RESID 83 (T): 0.934 -0.638 1.696 2.674 -0.225 0.423
RESID 84 (E): 3.413 -0.552 -0.178 0.839 -1.404 0.264
RESID 85 (A): -2.634 -0.208 0.874 0.229 0.206 -0.532
RESID 86 (V): 0.371 -0.155 1.597 0.968 -0.004 -0.312
RESID 87 (A): 4.151 -0.451 1.612 1.869 -0.875 0.425
RESID 88 (R): 1.607 -0.469 0.916 2.445 -0.507 0.780
RESID 89 (A): -1.385 -0.148 2.305 0.624 -0.497 -0.506
RESID 90 (R): 2.582 -0.217 3.574 1.304 -1.782 -0.213
RESID 91 (L): 0.085 -0.338 2.392 3.292 0.514 0.326
RESID 92 (A): -2.293 -0.114 0.249 0.157 0.869 -0.176
RESID 93 (R): -1.720 -0.203 ----- 0.518 -0.179 -0.562
RESID 94 (M): -1.537 -0.084 1.465 0.479 -0.560 -0.300
RESID 95 (T): -5.161 -0.082 -0.885 1.484 -1.736 0.209
RESID 96 (P): ----- 0.295 ----- 0.982 0.401 -----
RESID 97 (L): -0.196 -0.060 0.590 0.585 0.818 0.940
RESID 98 (S): 0.186 -0.086 0.885 1.117 0.003 -0.169
RESID 100 (Q): -2.615 -0.178 -0.834 1.737 1.632 0.519
RESID 101 (A): -2.675 -0.284 0.629 1.412 0.441 0.633
RESID 102 (L): -1.677 -0.085 -0.456 0.221 -0.446 0.633
RESID 103 (L): 3.097 -0.517 2.633 1.872 0.929 1.139
RESID 104 (L): -1.311 -0.723 0.459 2.459 -0.262 1.730
RESID 105 (T): -2.824 0.435 0.800 -1.100 -1.278 -0.267
RESID 106 (A): -1.016 -0.094 0.272 0.129 -0.543 0.190
RESID 107 (M): -0.171 -0.411 1.707 2.852 1.816 -0.316
RESID 108 (E): -8.214 -0.537 0.341 0.093 -0.253 0.157
RESID 109 (G): -3.793 ----- ----- 0.325 ----- -1.368
RESID 110 (F): -0.793 0.243 -0.320 0.698 -1.099 0.549
RESID 111 (S): 0.104 -0.225 ----- -0.682 -1.109 0.560
RESID 112 (P): ----- -0.364 ----- 1.564 -0.307 -----
RESID 113 (E): -3.347 -0.099 0.634 0.692 -0.876 0.376
RESID 114 (D): 3.501 -0.127 ----- 0.118 -0.423 -0.132
RESID 115 (A): 0.974 -0.453 -0.059 1.032 -0.564 0.859
RESID 116 (A): -0.182 -0.534 1.084 1.522 -1.304 0.995
RESID 117 (Y): -2.563 -0.061 -0.713 -0.149 -0.595 -0.385
RESID 118 (L): 1.692 -0.290 1.343 2.033 0.543 0.132
RESID 119 (I): 1.533 -0.314 -1.289 1.384 -1.391 0.702
RESID 120 (E): -1.420 -0.192 0.242 -0.238 -0.799 -0.215
RESID 121 (V): -3.841 0.146 0.305 -1.377 0.709 -0.308
RESID 122 (D): 0.388 -0.120 0.777 0.397 0.309 0.011
RESID 123 (T): 0.527 -0.651 -0.084 1.171 -0.596 0.051
RESID 124 (S): 0.441 -0.073 -0.049 0.277 -0.640 -0.198
RESID 125 (E): 1.117 0.119 -0.486 -0.860 0.191 0.089
RESID 126 (V): -0.451 -0.305 -0.864 0.961 -0.014 0.025
RESID 127 (E): -2.324 0.080 0.392 -0.357 -0.044 0.159
RESID 128 (T): 0.051 -0.229 -0.567 -0.085 -0.053 0.157
RESID 129 (L): 0.859 -0.104 ----- -0.092 0.425 0.120
RESID 130 (V): 5.179 -0.517 0.020 2.229 0.470 0.209
RESID 131 (T): -1.838 -0.198 ----- -0.571 -0.093 0.660
RESID 132 (E): 1.122 0.016 -1.286 0.605 -0.190 -0.034
RESID 133 (A): 0.555 -0.011 0.398 0.224 1.394 0.528
RESID 134 (L): 0.630 -0.112 1.239 -0.184 0.433 0.603
RESID 135 (A): -0.448 0.072 0.673 -0.261 -0.299 0.368
RESID 136 (E): 1.433 0.019 0.334 0.159 0.057 0.086
RESID 137 (I): -0.498 -0.139 -0.010 1.411 0.084 0.488
RESID 139 (K): -0.604 -0.104 1.066 0.468 -0.395 0.030
RESID 140 (Q): 4.972 -0.204 0.279 1.273 -1.533 0.197
RESID 141 (T): 1.010 0.235 2.044 0.183 1.682 -0.316
RESID 142 (R): 4.270 -0.226 2.875 1.922 -3.967 0.560
RESID 143 (A): -0.069 -0.545 2.765 0.548 -1.777 -0.506
RESID 144 (L): 3.517 -0.520 2.000 0.622 -0.036 -0.082
RESID 145 (E): -1.676 -0.562 1.704 0.988 -2.213 0.003
RESID 146 (L): 4.999 -0.463 1.298 0.817 -1.242 -0.134
RESID 147 (V): 2.269 0.464 -0.412 -3.339 2.231 -0.564
RESID 148 (P): ----- -0.067 ----- 0.177 -0.867 -----
RESID 149 (R): 2.470 0.255 2.064 0.661 -1.700 0.068
RESID 150 (G): 1.662 ----- 1.775 -0.312 ----- 0.829
RESID 151 (S): 2.890 -0.375 0.600 -0.245 -0.168 -0.440
RESID 152 (H): 2.991 -0.816 1.670 6.138 3.119 0.268
RESID 153 (H): 6.262 -0.072 1.218 1.854 1.961 0.696
DATA CS_STAT_INFO N RMS: 3.265 ppm Count: 190 Average Difference: -0.448 +/- 3.242 ppm
DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 218 Average Difference: 0.147 +/- 0.300 ppm
DATA CS_STAT_INFO C RMS: 1.544 ppm Count: 181 Average Difference: -0.497 +/- 1.466 ppm
DATA CS_STAT_INFO CA RMS: 1.827 ppm Count: 208 Average Difference: -0.420 +/- 1.783 ppm
DATA CS_STAT_INFO CB RMS: 1.063 ppm Count: 189 Average Difference: 0.103 +/- 1.061 ppm
DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 190 Average Difference: -0.170 +/- 0.543 ppm
############################################################################
For conformer 14:
Atom Original Corrected SPARTA Difference
RESID 3 (D): N 122.013 122.013 122.664 -0.651
RESID 3 (D): HA 4.586 4.586 4.662 -0.076
RESID 3 (D): C 175.426 175.426 177.418 -1.992
RESID 3 (D): CA 53.846 53.846 54.968 -1.122
RESID 3 (D): CB 41.124 41.124 40.771 0.353
RESID 3 (D): H 8.360 8.360 8.075 0.285
RESID 4 (L): N 123.673 123.673 118.627 5.046
RESID 4 (L): HA 4.593 4.593 4.017 0.576
RESID 4 (L): CA 52.936 52.936 56.625 -3.689
RESID 4 (L): H 8.107 8.107 8.365 -0.258
RESID 5 (P): N 118.346 118.346 117.745 0.601
RESID 5 (P): HA 4.367 4.367 4.384 -0.017
RESID 5 (P): C 178.736 178.736 176.617 2.119
RESID 5 (P): CA 63.531 63.531 64.738 -1.207
RESID 5 (P): CB 31.807 31.807 30.968 0.839
RESID 5 (P): H 7.472 7.472 8.542 -1.070
RESID 6 (G): N 108.470 108.470 104.291 4.179
RESID 6 (G): HA 4.164 4.164 4.452 -0.288
RESID 6 (G): C 174.204 174.204 174.694 -0.490
RESID 6 (G): CA 45.368 45.368 44.868 0.499
RESID 6 (G): CB 29.312 29.312 30.390 -1.078
RESID 6 (G): H 8.412 8.412 7.770 0.642
RESID 7 (N): N 118.687 118.687 118.691 -0.004
RESID 7 (N): HA 4.655 4.655 4.635 0.020
RESID 7 (N): C 175.692 175.692 177.149 -1.457
RESID 7 (N): CA 53.475 53.475 54.361 -0.886
RESID 7 (N): CB 38.900 38.900 38.562 0.338
RESID 7 (N): H 8.173 8.173 8.215 -0.042
RESID 8 (K): N 121.405 121.405 120.218 1.187
RESID 8 (K): HA 3.962 3.962 4.212 -0.250
RESID 8 (K): C 176.401 176.401 175.685 0.716
RESID 8 (K): CA 56.785 56.785 60.797 -4.012
RESID 8 (K): CB 32.645 32.645 30.043 2.602
RESID 8 (K): H 8.279 8.279 8.105 0.174
RESID 9 (D): HA 4.546 4.546 4.390 0.156
RESID 9 (D): C 176.380 176.380 175.067 1.313
RESID 9 (D): CA 54.393 54.393 55.461 -1.068
RESID 9 (D): CB 41.121 41.121 40.116 1.005
RESID 10 (K): N 121.832 121.832 115.252 6.580
RESID 10 (K): HA 4.234 4.234 4.178 0.056
RESID 10 (K): C 176.819 176.819 176.954 -0.135
RESID 10 (K): CA 56.434 56.434 54.741 1.693
RESID 10 (K): CB 32.708 32.708 33.333 -0.625
RESID 10 (K): H 8.134 8.134 7.531 0.603
RESID 11 (K): N 121.835 121.835 123.667 -1.832
RESID 11 (K): HA 4.216 4.216 4.308 -0.092
RESID 11 (K): C 176.659 176.659 175.962 0.697
RESID 11 (K): CA 56.667 56.667 60.844 -4.177
RESID 11 (K): CB 32.704 32.704 30.750 1.954
RESID 11 (K): H 8.248 8.248 7.492 0.756
RESID 12 (A): HA 4.289 4.289 4.385 -0.096
RESID 12 (A): C 177.932 177.932 178.591 -0.659
RESID 12 (A): CA 52.578 52.578 53.831 -1.253
RESID 12 (A): CB 19.255 19.255 18.270 0.985
RESID 13 (S): N 114.878 114.878 113.450 1.428
RESID 13 (S): HA 4.437 4.437 4.437 0.000
RESID 13 (S): C 174.743 174.743 176.880 -2.137
RESID 13 (S): CA 58.371 58.371 60.510 -2.139
RESID 13 (S): CB 63.783 63.783 62.720 1.063
RESID 13 (S): H 8.236 8.236 8.079 0.157
RESID 14 (L): N 121.148 121.148 117.913 3.235
RESID 14 (L): HA 3.782 3.782 3.881 -0.099
RESID 14 (L): C 179.161 179.161 177.428 1.733
RESID 14 (L): CA 57.467 57.467 57.235 0.232
RESID 14 (L): CB 41.541 41.541 41.533 0.008
RESID 14 (L): H 8.040 8.040 7.700 0.340
RESID 15 (K): N 123.130 123.130 116.481 6.649
RESID 15 (K): HA 4.237 4.237 4.283 -0.046
RESID 15 (K): C 176.334 176.334 178.782 -2.448
RESID 15 (K): CA 56.543 56.543 57.217 -0.674
RESID 15 (K): CB 32.769 32.769 32.335 0.434
RESID 15 (K): H 8.219 8.219 7.509 0.710
RESID 16 (K): N 122.779 122.779 122.114 0.665
RESID 16 (K): HA 3.719 3.719 4.056 -0.337
RESID 16 (K): C 176.341 176.341 177.006 -0.665
RESID 16 (K): CA 55.883 55.883 59.311 -3.428
RESID 16 (K): CB 33.040 33.040 32.590 0.450
RESID 16 (K): H 8.256 8.256 8.118 0.138
RESID 17 (S): N 119.025 119.025 107.209 11.816
RESID 17 (S): HA 4.325 4.325 4.686 -0.361
RESID 17 (S): C 172.585 172.585 175.077 -2.492
RESID 17 (S): CA 55.976 55.976 56.428 -0.452
RESID 17 (S): CB 63.318 63.318 63.292 0.026
RESID 17 (S): H 8.331 8.331 7.710 0.621
RESID 18 (P): N 103.076 103.076 110.863 -7.787
RESID 18 (P): HA 4.400 4.400 4.039 0.361
RESID 18 (P): C 176.036 176.036 175.939 0.097
RESID 18 (P): CA 63.136 63.136 64.550 -1.414
RESID 18 (P): H 8.817 8.817 7.685 1.132
RESID 19 (A): N 124.279 124.279 122.394 1.885
RESID 19 (A): HA 4.236 4.236 4.068 0.168
RESID 19 (A): C 177.651 177.651 177.189 0.462
RESID 19 (A): CA 52.376 52.376 53.981 -1.605
RESID 19 (A): CB 19.176 19.176 18.959 0.217
RESID 19 (A): H 8.269 8.269 7.491 0.778
RESID 20 (K): N 120.932 120.932 117.398 3.534
RESID 20 (K): HA 4.298 4.298 4.575 -0.277
RESID 20 (K): C 176.473 176.473 176.469 0.004
RESID 20 (K): CA 56.169 56.169 56.838 -0.669
RESID 20 (K): CB 32.979 32.979 33.182 -0.203
RESID 20 (K): H 8.248 8.248 8.200 0.048
RESID 21 (V): N 121.877 121.877 116.392 5.485
RESID 21 (V): HA 4.070 4.070 4.213 -0.143
RESID 21 (V): C 175.993 175.993 176.387 -0.394
RESID 21 (V): CA 62.129 62.129 63.234 -1.105
RESID 21 (V): CB 32.790 32.790 31.666 1.124
RESID 21 (V): H 8.125 8.125 7.365 0.760
RESID 22 (Q): N 124.587 124.587 115.705 8.882
RESID 22 (Q): HA 4.369 4.369 4.541 -0.172
RESID 22 (Q): C 175.871 175.871 176.002 -0.131
RESID 22 (Q): CA 55.548 55.548 55.396 0.152
RESID 22 (Q): CB 29.585 29.585 29.324 0.261
RESID 22 (Q): H 8.517 8.517 7.870 0.647
RESID 23 (S): N 117.746 117.746 117.407 0.339
RESID 23 (S): HA 4.396 4.396 4.187 0.209
RESID 23 (S): C 174.940 174.940 172.871 2.069
RESID 23 (S): CA 58.344 58.344 59.197 -0.853
RESID 23 (S): H 8.397 8.397 7.889 0.508
RESID 24 (K): N 123.103 123.103 117.941 5.162
RESID 24 (K): HA 4.273 4.273 4.678 -0.405
RESID 24 (K): C 176.597 176.597 176.263 0.334
RESID 24 (K): CA 57.039 57.039 54.380 2.659
RESID 24 (K): CB 32.618 32.618 33.717 -1.099
RESID 24 (K): H 8.483 8.483 7.604 0.879
RESID 25 (D): N 119.685 119.685 128.221 -8.536
RESID 25 (D): HA 4.436 4.436 4.384 0.052
RESID 25 (D): C 176.404 176.404 177.568 -1.164
RESID 25 (D): CA 55.057 55.057 56.995 -1.938
RESID 25 (D): CB 40.908 40.908 40.790 0.118
RESID 25 (D): H 8.314 8.314 9.203 -0.889
RESID 26 (R): N 120.347 120.347 120.100 0.247
RESID 26 (R): HA 4.200 4.200 4.025 0.175
RESID 26 (R): C 176.240 176.240 177.710 -1.470
RESID 26 (R): CA 56.717 56.717 59.581 -2.864
RESID 26 (R): CB 30.282 30.282 30.467 -0.185
RESID 26 (R): H 8.049 8.049 7.696 0.353
RESID 27 (D): N 120.620 120.620 119.254 1.366
RESID 27 (D): HA 4.591 4.591 4.247 0.344
RESID 27 (D): C 177.118 177.118 178.235 -1.117
RESID 27 (D): CA 54.541 54.541 55.580 -1.039
RESID 27 (D): CB 41.077 41.077 40.652 0.425
RESID 27 (D): H 8.126 8.126 7.645 0.481
RESID 28 (M): N 122.891 122.891 119.898 2.993
RESID 28 (M): HA 4.392 4.392 4.238 0.154
RESID 28 (M): C 178.263 178.263 177.332 0.931
RESID 28 (M): CA 56.829 56.829 57.494 -0.665
RESID 28 (M): H 8.607 8.607 8.435 0.172
RESID 29 (G): N 107.365 107.365 109.674 -2.309
RESID 29 (G): HA 4.361 4.361 4.621 -0.260
RESID 29 (G): C 175.260 175.260 177.047 -1.787
RESID 29 (G): CA 48.237 48.237 48.130 0.107
RESID 29 (G): CB 39.538 39.538 40.525 -0.987
RESID 29 (G): H 8.641 8.641 8.097 0.544
RESID 30 (A): N 123.752 123.752 123.430 0.322
RESID 30 (A): HA 3.971 3.971 4.087 -0.116
RESID 30 (A): C 180.548 180.548 179.882 0.666
RESID 30 (A): CA 54.957 54.957 54.756 0.201
RESID 30 (A): CB 18.068 18.068 18.801 -0.733
RESID 30 (A): H 7.972 7.972 7.209 0.763
RESID 31 (A): N 121.802 121.802 121.622 0.180
RESID 31 (A): HA 4.098 4.098 4.056 0.042
RESID 31 (A): C 181.104 181.104 180.242 0.862
RESID 31 (A): CA 55.114 55.114 54.412 0.702
RESID 31 (A): CB 18.059 18.059 18.470 -0.411
RESID 31 (A): H 7.939 7.939 8.149 -0.210
RESID 32 (L): N 119.688 119.688 117.920 1.768
RESID 32 (L): HA 4.009 4.009 4.393 -0.384
RESID 32 (L): C 178.190 178.190 178.805 -0.615
RESID 32 (L): CA 57.940 57.940 58.298 -0.358
RESID 32 (L): CB 41.814 41.814 41.252 0.562
RESID 32 (L): H 8.307 8.307 7.899 0.408
RESID 33 (R): N 116.246 116.246 120.884 -4.638
RESID 33 (R): HA 3.838 3.838 4.232 -0.394
RESID 33 (R): C 180.166 180.166 178.407 1.759
RESID 33 (R): CA 61.569 61.569 59.115 2.454
RESID 33 (R): CB 30.611 30.611 30.376 0.235
RESID 33 (R): H 8.423 8.423 7.776 0.647
RESID 34 (S): N 113.170 113.170 114.159 -0.989
RESID 34 (S): HA 4.252 4.252 4.441 -0.190
RESID 34 (S): C 176.666 176.666 176.535 0.131
RESID 34 (S): CA 61.557 61.557 61.229 0.328
RESID 34 (S): CB 62.846 62.846 62.401 0.445
RESID 34 (S): H 8.117 8.117 8.678 -0.561
RESID 35 (A): N 122.963 122.963 123.331 -0.368
RESID 35 (A): HA 3.933 3.933 4.102 -0.169
RESID 35 (A): C 178.921 178.921 178.765 0.156
RESID 35 (A): CA 54.458 54.458 57.038 -2.580
RESID 35 (A): CB 17.949 17.949 19.077 -1.128
RESID 35 (A): H 7.705 7.705 7.934 -0.229
RESID 36 (Y): N 112.831 112.831 119.089 -6.258
RESID 36 (Y): HA 3.929 3.929 4.679 -0.750
RESID 36 (Y): C 175.716 175.716 177.988 -2.272
RESID 36 (Y): CA 57.752 57.752 60.029 -2.277
RESID 36 (Y): CB 38.555 38.555 38.059 0.496
RESID 36 (Y): H 7.203 7.203 7.552 -0.349
RESID 37 (Q): N 121.418 121.418 120.810 0.608
RESID 37 (Q): HA 4.158 4.158 4.130 0.028
RESID 37 (Q): C 177.510 177.510 177.218 0.292
RESID 37 (Q): CA 58.648 58.648 58.264 0.384
RESID 37 (Q): CB 28.301 28.301 28.462 -0.161
RESID 37 (Q): H 7.208 7.208 8.135 -0.927
RESID 38 (K): N 117.107 117.107 118.460 -1.353
RESID 38 (K): HA 3.985 3.985 4.290 -0.305
RESID 38 (K): C 179.007 179.007 178.134 0.873
RESID 38 (K): CA 59.160 59.160 58.173 0.987
RESID 38 (K): CB 31.695 31.695 32.559 -0.864
RESID 38 (K): H 8.443 8.443 7.760 0.683
RESID 39 (T): N 113.151 113.151 111.489 1.662
RESID 39 (T): HA 3.800 3.800 4.407 -0.607
RESID 39 (T): C 175.621 175.621 176.219 -0.598
RESID 39 (T): CA 67.238 67.238 61.491 5.747
RESID 39 (T): CB 69.537 69.537 68.354 1.183
RESID 39 (T): H 7.610 7.610 8.051 -0.441
RESID 40 (I): N 114.958 114.958 122.958 -8.000
RESID 40 (I): HA 3.749 3.749 3.902 -0.153
RESID 40 (I): C 176.415 176.415 176.269 0.146
RESID 40 (I): CA 61.895 61.895 64.456 -2.561
RESID 40 (I): CB 36.414 36.414 36.849 -0.435
RESID 40 (I): H 7.132 7.132 7.760 -0.628
RESID 41 (E): N 118.462 118.462 118.819 -0.357
RESID 41 (E): HA 4.127 4.127 4.605 -0.478
RESID 41 (E): C 176.616 176.616 175.450 1.166
RESID 41 (E): CA 56.205 56.205 56.497 -0.292
RESID 41 (E): CB 30.398 30.398 30.488 -0.090
RESID 41 (E): H 7.117 7.117 7.851 -0.734
RESID 42 (E): N 120.052 120.052 119.003 1.049
RESID 42 (E): HA 4.138 4.138 4.721 -0.583
RESID 42 (E): C 176.811 176.811 173.977 2.834
RESID 42 (E): CA 56.154 56.154 56.152 0.002
RESID 42 (E): CB 30.896 30.896 29.436 1.460
RESID 42 (E): H 7.057 7.057 7.986 -0.929
RESID 43 (Q): HA 4.114 4.114 4.357 -0.243
RESID 43 (Q): C 176.198 176.198 175.489 0.709
RESID 43 (Q): CA 55.861 55.861 57.348 -1.487
RESID 43 (Q): CB 28.830 28.830 28.460 0.370
RESID 44 (V): N 126.691 126.691 117.053 9.638
RESID 44 (V): HA 3.938 3.938 4.203 -0.265
RESID 44 (V): C 173.781 173.781 175.690 -1.909
RESID 44 (V): CA 61.374 61.374 62.703 -1.329
RESID 44 (V): CB 32.050 32.050 31.566 0.484
RESID 44 (V): H 8.584 8.584 8.360 0.224
RESID 45 (P): N 116.921 116.921 116.270 0.651
RESID 45 (P): HA 4.329 4.329 4.487 -0.158
RESID 45 (P): C 177.782 177.782 176.878 0.904
RESID 45 (P): CA 63.158 63.158 62.537 0.621
RESID 45 (P): CB 33.342 33.342 32.440 0.902
RESID 45 (P): H 8.033 8.033 7.513 0.520
RESID 46 (D): N 125.229 125.229 124.701 0.528
RESID 46 (D): HA 4.220 4.220 4.611 -0.391
RESID 46 (D): C 177.904 177.904 174.638 3.266
RESID 46 (D): CA 58.082 58.082 52.401 5.681
RESID 46 (D): CB 40.505 40.505 41.754 -1.249
RESID 46 (D): H 8.856 8.856 8.166 0.690
RESID 47 (E): HA 4.140 4.140 4.450 -0.310
RESID 47 (E): C 179.690 179.690 175.293 4.397
RESID 47 (E): CA 59.409 59.409 56.309 3.100
RESID 47 (E): CB 28.722 28.722 30.411 -1.689
RESID 48 (M): N 115.509 115.509 122.500 -6.991
RESID 48 (M): HA 4.040 4.040 4.862 -0.822
RESID 48 (M): C 177.155 177.155 175.551 1.604
RESID 48 (M): CA 59.219 59.219 54.579 4.640
RESID 48 (M): CB 31.918 31.918 34.105 -2.187
RESID 48 (M): H 7.424 7.424 8.592 -1.168
RESID 49 (L): N 120.007 120.007 119.740 0.267
RESID 49 (L): HA 3.883 3.883 4.337 -0.454
RESID 49 (L): C 179.486 179.486 176.447 3.039
RESID 49 (L): CA 57.948 57.948 55.377 2.571
RESID 49 (L): CB 40.524 40.524 41.746 -1.222
RESID 49 (L): H 7.509 7.509 8.109 -0.600
RESID 50 (D): N 118.443 118.443 114.934 3.509
RESID 50 (D): HA 4.331 4.331 4.923 -0.592
RESID 50 (D): C 178.881 178.881 174.647 4.234
RESID 50 (D): CA 57.361 57.361 51.680 5.681
RESID 50 (D): CB 40.975 40.975 42.577 -1.602
RESID 50 (D): H 8.412 8.412 7.513 0.899
RESID 51 (L): N 118.483 118.483 121.543 -3.060
RESID 51 (L): HA 3.986 3.986 4.390 -0.404
RESID 51 (L): C 178.678 178.678 176.658 2.020
RESID 51 (L): CA 58.075 58.075 54.756 3.319
RESID 51 (L): CB 42.422 42.422 43.003 -0.581
RESID 51 (L): H 6.918 6.918 8.293 -1.375
RESID 52 (L): HA 3.876 3.876 4.223 -0.347
RESID 52 (L): C 180.304 180.304 176.279 4.025
RESID 52 (L): CA 58.043 58.043 56.254 1.789
RESID 52 (L): CB 40.890 40.890 42.316 -1.426
RESID 53 (N): N 117.281 117.281 113.868 3.413
RESID 53 (N): HA 4.434 4.434 4.477 -0.043
RESID 53 (N): C 177.479 177.479 176.108 1.371
RESID 53 (N): CA 55.288 55.288 53.349 1.939
RESID 53 (N): CB 37.923 37.923 37.593 0.330
RESID 53 (N): H 8.103 8.103 8.273 -0.170
RESID 54 (K): N 118.878 118.878 121.038 -2.160
RESID 54 (K): HA 4.198 4.198 4.121 0.077
RESID 54 (K): C 177.907 177.907 177.744 0.163
RESID 54 (K): CA 57.932 57.932 58.555 -0.623
RESID 54 (K): CB 32.590 32.590 32.320 0.270
RESID 54 (K): H 7.549 7.549 7.635 -0.086
RESID 55 (L): N 120.666 120.666 119.659 1.007
RESID 55 (L): HA 4.496 4.496 4.241 0.255
RESID 55 (L): C 176.584 176.584 178.071 -1.487
RESID 55 (L): CA 53.840 53.840 56.933 -3.093
RESID 55 (L): H 7.461 7.461 7.595 -0.134
RESID 56 (A): N 124.628 124.628 123.905 0.723
RESID 56 (A): HA 4.374 4.374 4.332 0.042
RESID 56 (A): C 177.003 177.003 179.980 -2.977
RESID 56 (A): CA 52.737 52.737 55.447 -2.710
RESID 56 (A): CB 18.967 18.967 18.378 0.589
RESID 56 (A): H 7.630 7.630 7.799 -0.169
RESID 57 (L): N 119.043 119.043 117.241 1.802
RESID 57 (L): HA 4.348 4.348 4.486 -0.138
RESID 57 (L): C 175.812 175.812 179.664 -3.852
RESID 57 (L): CA 55.147 55.147 54.502 0.645
RESID 57 (L): CB 42.248 42.248 40.835 1.413
RESID 57 (L): H 7.573 7.573 7.746 -0.173
RESID 58 (E): N 120.784 120.784 121.166 -0.382
RESID 58 (E): HA 4.431 4.431 4.051 0.380
RESID 58 (E): C 176.211 176.211 178.665 -2.454
RESID 58 (E): CA 55.288 55.288 58.949 -3.661
RESID 58 (E): CB 30.453 30.453 28.996 1.457
RESID 58 (E): H 8.292 8.292 8.047 0.245
RESID 59 (L): N 124.198 124.198 118.980 5.218
RESID 59 (L): HA 4.440 4.440 4.108 0.332
RESID 59 (L): C 176.758 176.758 179.238 -2.480
RESID 59 (L): CA 55.124 55.124 56.227 -1.103
RESID 59 (L): CB 42.304 42.304 41.139 1.165
RESID 59 (L): H 8.569 8.569 7.517 1.052
RESID 60 (V): N 122.364 122.364 121.841 0.523
RESID 60 (V): HA 4.429 4.429 4.050 0.379
RESID 60 (V): C 174.215 174.215 178.024 -3.809
RESID 60 (V): CA 59.799 59.799 65.392 -5.593
RESID 60 (V): CB 32.682 32.682 32.019 0.663
RESID 60 (V): H 8.087 8.087 7.739 0.348
RESID 61 (P): N 119.284 119.284 119.283 0.001
RESID 61 (P): HA 4.414 4.414 4.082 0.332
RESID 61 (P): C 178.983 178.983 178.571 0.412
RESID 61 (P): CA 63.324 63.324 65.320 -1.996
RESID 61 (P): CB 32.053 32.053 30.920 1.133
RESID 61 (P): H 8.786 8.786 8.464 0.322
RESID 62 (R): N 126.605 126.605 120.017 6.588
RESID 62 (R): HA 4.151 4.151 4.090 0.061
RESID 62 (R): C 181.116 181.116 177.631 3.485
RESID 62 (R): CA 57.397 57.397 57.975 -0.578
RESID 62 (R): H 7.951 7.951 7.651 0.300
RESID 63 (I): N 124.898 124.898 121.867 3.031
RESID 63 (I): HA 3.746 3.746 3.925 -0.179
RESID 63 (I): C 178.549 178.549 176.953 1.596
RESID 63 (I): CA 62.724 62.724 61.728 0.996
RESID 63 (I): CB 36.600 36.600 36.689 -0.089
RESID 63 (I): H 7.531 7.531 7.317 0.214
RESID 64 (W): N 122.035 122.035 121.918 0.117
RESID 64 (W): HA 3.448 3.448 3.628 -0.180
RESID 64 (W): C 178.053 178.053 177.587 0.466
RESID 64 (W): CA 60.765 60.765 61.425 -0.660
RESID 64 (W): CB 28.512 28.512 29.155 -0.643
RESID 64 (W): H 8.719 8.719 7.498 1.221
RESID 65 (A): N 119.840 119.840 119.275 0.565
RESID 65 (A): HA 3.586 3.586 3.979 -0.393
RESID 65 (A): C 180.275 180.275 179.353 0.922
RESID 65 (A): CA 54.704 54.704 54.711 -0.007
RESID 65 (A): CB 18.102 18.102 18.078 0.024
RESID 65 (A): H 8.518 8.518 8.210 0.308
RESID 66 (S): N 111.793 111.793 114.553 -2.760
RESID 66 (S): HA 4.156 4.156 4.226 -0.070
RESID 66 (S): C 175.194 175.194 175.799 -0.605
RESID 66 (S): CA 60.077 60.077 60.063 0.014
RESID 66 (S): CB 63.332 63.332 63.114 0.218
RESID 66 (S): H 7.435 7.435 7.455 -0.020
RESID 67 (A): N 123.331 123.331 122.081 1.250
RESID 67 (A): HA 4.158 4.158 4.172 -0.014
RESID 67 (A): C 177.940 177.940 177.534 0.406
RESID 67 (A): CA 53.136 53.136 53.929 -0.793
RESID 67 (A): CB 19.077 19.077 19.386 -0.309
RESID 67 (A): H 7.367 7.367 7.643 -0.276
RESID 68 (N): N 116.184 116.184 114.548 1.636
RESID 68 (N): HA 4.393 4.393 4.375 0.018
RESID 68 (N): C 175.253 175.253 175.868 -0.615
RESID 68 (N): CA 53.533 53.533 54.473 -0.940
RESID 68 (N): CB 38.521 38.521 38.520 0.001
RESID 68 (N): H 7.561 7.561 7.512 0.049
RESID 69 (A): N 123.512 123.512 120.390 3.122
RESID 69 (A): HA 4.110 4.110 4.255 -0.145
RESID 69 (A): C 177.945 177.945 177.294 0.651
RESID 69 (A): CA 53.558 53.558 53.293 0.265
RESID 69 (A): CB 18.899 18.899 18.761 0.138
RESID 69 (A): H 7.717 7.717 7.421 0.296
RESID 70 (D): N 118.059 118.059 117.439 0.620
RESID 70 (D): HA 4.594 4.594 4.647 -0.053
RESID 70 (D): C 176.717 176.717 176.534 0.183
RESID 70 (D): CA 54.541 54.541 54.166 0.375
RESID 70 (D): CB 41.151 41.151 41.309 -0.158
RESID 70 (D): H 8.083 8.083 7.645 0.438
RESID 71 (G): N 108.461 108.461 107.948 0.513
RESID 71 (G): C 174.205 174.205 175.547 -1.342
RESID 71 (G): CA 45.419 45.419 45.697 -0.278
RESID 71 (G): H 7.943 7.943 7.508 0.435
RESID 72 (E): N 120.519 120.519 119.384 1.135
RESID 72 (E): HA 4.296 4.296 4.152 0.144
RESID 72 (E): C 176.563 176.563 174.987 1.576
RESID 72 (E): CA 56.432 56.432 56.809 -0.377
RESID 72 (E): CB 30.443 30.443 29.602 0.841
RESID 72 (E): H 8.131 8.131 8.056 0.075
RESID 73 (A): N 125.291 125.291 117.995 7.296
RESID 73 (A): HA 4.297 4.297 4.582 -0.285
RESID 73 (A): C 177.768 177.768 175.289 2.479
RESID 73 (A): CA 52.609 52.609 51.308 1.301
RESID 73 (A): CB 19.015 19.015 21.332 -2.317
RESID 73 (A): H 8.251 8.251 7.257 0.994
RESID 74 (Q): N 119.622 119.622 116.799 2.823
RESID 74 (Q): HA 4.409 4.409 4.764 -0.355
RESID 74 (Q): C 176.325 176.325 174.348 1.977
RESID 74 (Q): CA 55.800 55.800 54.527 1.273
RESID 74 (Q): CB 29.411 29.411 32.631 -3.220
RESID 74 (Q): H 8.353 8.353 8.697 -0.344
RESID 75 (T): N 115.042 115.042 112.012 3.030
RESID 75 (T): HA 4.411 4.411 4.971 -0.560
RESID 75 (T): C 174.499 174.499 173.433 1.066
RESID 75 (T): CA 61.662 61.662 59.979 1.683
RESID 75 (T): CB 69.929 69.929 69.890 0.039
RESID 75 (T): H 8.203 8.203 8.246 -0.043
RESID 76 (S): N 117.951 117.951 117.114 0.837
RESID 76 (S): HA 4.471 4.471 4.862 -0.391
RESID 76 (S): C 174.494 174.494 172.830 1.664
RESID 76 (S): CA 58.361 58.361 57.663 0.698
RESID 76 (S): CB 63.915 63.915 63.588 0.327
RESID 76 (S): H 8.351 8.351 8.646 -0.295
RESID 77 (Q): N 122.561 122.561 118.282 4.279
RESID 77 (Q): HA 4.405 4.405 4.666 -0.261
RESID 77 (Q): C 175.964 175.964 174.318 1.646
RESID 77 (Q): CA 55.818 55.818 55.233 0.585
RESID 77 (Q): CB 29.414 29.414 30.401 -0.987
RESID 77 (Q): H 8.451 8.451 8.735 -0.284
RESID 78 (S): N 116.941 116.941 115.941 1.000
RESID 78 (S): HA 4.471 4.471 4.705 -0.234
RESID 78 (S): C 174.388 174.388 172.604 1.784
RESID 78 (S): CA 58.309 58.309 58.533 -0.224
RESID 78 (S): CB 64.014 64.014 66.411 -2.397
RESID 78 (S): H 8.362 8.362 7.515 0.847
RESID 79 (D): N 122.491 122.491 120.817 1.674
RESID 79 (D): HA 4.632 4.632 4.657 -0.025
RESID 79 (D): C 176.035 176.035 174.644 1.391
RESID 79 (D): CA 54.279 54.279 54.346 -0.067
RESID 79 (D): CB 41.061 41.061 41.856 -0.795
RESID 79 (D): H 8.372 8.372 8.605 -0.233
RESID 80 (A): N 123.649 123.649 121.874 1.775
RESID 80 (A): HA 4.299 4.299 4.688 -0.389
RESID 80 (A): C 177.238 177.238 175.490 1.748
RESID 80 (A): CA 52.541 52.541 51.665 0.876
RESID 80 (A): CB 19.484 19.484 20.844 -1.360
RESID 80 (A): H 8.141 8.141 7.452 0.689
RESID 81 (E): N 119.246 119.246 116.014 3.232
RESID 81 (E): HA 4.383 4.383 4.510 -0.127
RESID 81 (E): C 176.912 176.912 175.955 0.957
RESID 81 (E): CA 56.000 56.000 56.152 -0.152
RESID 81 (E): CB 31.218 31.218 30.355 0.864
RESID 81 (E): H 8.313 8.313 8.616 -0.303
RESID 82 (G): N 109.355 109.355 107.500 1.855
RESID 82 (G): C 175.179 175.179 174.372 0.807
RESID 82 (G): CA 45.641 45.641 45.269 0.372
RESID 82 (G): H 8.424 8.424 7.937 0.487
RESID 83 (T): N 114.452 114.452 110.670 3.782
RESID 83 (T): HA 4.066 4.066 4.616 -0.550
RESID 83 (T): C 176.124 176.124 174.870 1.254
RESID 83 (T): CA 63.998 63.998 61.687 2.312
RESID 83 (T): CB 69.002 69.002 69.907 -0.905
RESID 83 (T): H 8.272 8.272 7.716 0.556
RESID 84 (E): N 122.854 122.854 119.182 3.672
RESID 84 (E): HA 3.920 3.920 4.476 -0.556
RESID 84 (E): C 177.003 177.003 177.758 -0.755
RESID 84 (E): CA 58.507 58.507 57.496 1.011
RESID 84 (E): CB 28.843 28.843 30.281 -1.438
RESID 84 (E): H 8.680 8.680 8.267 0.413
RESID 85 (A): N 121.628 121.628 124.362 -2.734
RESID 85 (A): HA 3.972 3.972 4.166 -0.194
RESID 85 (A): C 179.960 179.960 179.211 0.749
RESID 85 (A): CA 54.795 54.795 54.365 0.430
RESID 85 (A): CB 18.426 18.426 18.257 0.169
RESID 85 (A): H 7.790 7.790 8.264 -0.474
RESID 86 (V): N 118.470 118.470 117.978 0.492
RESID 86 (V): HA 3.707 3.707 3.790 -0.083
RESID 86 (V): C 177.659 177.659 176.315 1.344
RESID 86 (V): CA 65.410 65.410 64.483 0.927
RESID 86 (V): CB 31.753 31.753 31.947 -0.194
RESID 86 (V): H 7.721 7.721 8.019 -0.298
RESID 87 (A): N 122.747 122.747 119.221 3.526
RESID 87 (A): HA 3.999 3.999 4.424 -0.425
RESID 87 (A): C 179.414 179.414 177.771 1.643
RESID 87 (A): CA 55.075 55.075 53.335 1.740
RESID 87 (A): CB 18.109 18.109 18.979 -0.870
RESID 87 (A): H 7.864 7.864 7.462 0.402
RESID 88 (R): N 116.481 116.481 114.425 2.056
RESID 88 (R): HA 4.022 4.022 4.446 -0.424
RESID 88 (R): C 178.564 178.564 176.802 1.762
RESID 88 (R): CA 58.902 58.902 56.057 2.845
RESID 88 (R): CB 30.143 30.143 31.151 -1.008
RESID 88 (R): H 8.294 8.294 7.418 0.876
RESID 89 (A): N 121.255 121.255 122.714 -1.459
RESID 89 (A): HA 4.159 4.159 4.224 -0.065
RESID 89 (A): C 179.693 179.693 178.083 1.610
RESID 89 (A): CA 54.490 54.490 53.988 0.502
RESID 89 (A): CB 18.279 18.279 18.361 -0.082
RESID 89 (A): H 7.863 7.863 8.311 -0.448
RESID 90 (R): N 116.570 116.570 113.509 3.061
RESID 90 (R): HA 4.152 4.152 4.431 -0.279
RESID 90 (R): C 178.476 178.476 175.026 3.450
RESID 90 (R): CA 58.249 58.249 56.431 1.818
RESID 90 (R): CB 29.557 29.557 32.239 -2.682
RESID 90 (R): H 7.869 7.869 7.800 0.069
RESID 91 (L): N 118.295 118.295 118.541 -0.246
RESID 91 (L): HA 4.213 4.213 4.674 -0.461
RESID 91 (L): C 179.399 179.399 176.537 2.862
RESID 91 (L): CA 57.384 57.384 54.108 3.276
RESID 91 (L): CB 42.139 42.139 40.556 1.583
RESID 91 (L): H 8.051 8.051 7.757 0.294
RESID 92 (A): N 120.491 120.491 123.730 -3.239
RESID 92 (A): HA 4.088 4.088 4.236 -0.148
RESID 92 (A): C 178.190 178.190 177.475 0.715
RESID 92 (A): CA 54.269 54.269 54.061 0.208
RESID 92 (A): CB 18.855 18.855 18.738 0.117
RESID 92 (A): H 7.931 7.931 7.733 0.198
RESID 93 (R): N 114.593 114.593 115.527 -0.934
RESID 93 (R): HA 4.304 4.304 4.553 -0.249
RESID 93 (R): CA 56.024 56.024 55.096 0.928
RESID 93 (R): CB 30.506 30.506 30.388 0.118
RESID 93 (R): H 7.448 7.448 7.912 -0.464
RESID 94 (M): N 118.509 118.509 121.771 -3.262
RESID 94 (M): HA 4.553 4.553 4.499 0.054
RESID 94 (M): C 176.559 176.559 176.483 0.076
RESID 94 (M): CA 55.393 55.393 56.519 -1.126
RESID 94 (M): CB 34.235 34.235 33.528 0.707
RESID 94 (M): H 7.392 7.392 7.703 -0.311
RESID 95 (T): N 114.581 114.581 122.742 -8.161
RESID 95 (T): HA 4.539 4.539 4.446 0.093
RESID 95 (T): C 173.772 173.772 174.142 -0.370
RESID 95 (T): CA 60.392 60.392 62.345 -1.953
RESID 95 (T): CB 68.067 68.067 68.448 -0.381
RESID 95 (T): H 8.707 8.707 8.710 -0.003
RESID 96 (P): HA 4.588 4.588 4.392 0.196
RESID 96 (P): CA 66.116 66.116 64.385 1.731
RESID 96 (P): CB 32.251 32.251 31.968 0.283
RESID 97 (L): N 117.653 117.653 118.451 -0.798
RESID 97 (L): HA 4.179 4.179 4.628 -0.449
RESID 97 (L): C 178.696 178.696 177.797 0.899
RESID 97 (L): CA 58.228 58.228 56.137 2.091
RESID 97 (L): CB 42.118 42.118 42.162 -0.044
RESID 97 (L): H 8.446 8.446 7.745 0.701
RESID 98 (S): N 115.237 115.237 117.050 -1.813
RESID 98 (S): HA 4.063 4.063 4.172 -0.109
RESID 98 (S): C 177.476 177.476 176.592 0.884
RESID 98 (S): CA 62.594 62.594 61.611 0.983
RESID 98 (S): CB 62.761 62.761 62.722 0.039
RESID 98 (S): H 7.606 7.606 8.416 -0.810
RESID 100 (Q): N 116.092 116.092 118.463 -2.371
RESID 100 (Q): HA 3.894 3.894 4.193 -0.299
RESID 100 (Q): C 177.312 177.312 178.052 -0.740
RESID 100 (Q): CA 59.961 59.961 58.195 1.766
RESID 100 (Q): CB 30.287 30.287 28.149 2.138
RESID 100 (Q): H 8.114 8.114 7.628 0.486
RESID 101 (A): N 119.600 119.600 123.317 -3.717
RESID 101 (A): HA 3.717 3.717 4.059 -0.342
RESID 101 (A): C 179.839 179.839 179.148 0.691
RESID 101 (A): CA 56.245 56.245 55.023 1.222
RESID 101 (A): CB 19.015 19.015 18.439 0.576
RESID 101 (A): H 8.219 8.219 7.509 0.710
RESID 102 (L): N 118.335 118.335 120.651 -2.316
RESID 102 (L): HA 3.992 3.992 4.185 -0.193
RESID 102 (L): C 177.775 177.775 179.297 -1.522
RESID 102 (L): CA 58.090 58.090 57.867 0.223
RESID 102 (L): CB 41.880 41.880 41.469 0.411
RESID 102 (L): H 8.467 8.467 8.209 0.258
RESID 103 (L): N 116.545 116.545 116.703 -0.158
RESID 103 (L): HA 4.022 4.022 4.131 -0.109
RESID 103 (L): C 180.134 180.134 178.492 1.642
RESID 103 (L): CA 58.211 58.211 57.104 1.107
RESID 103 (L): CB 42.174 42.174 41.642 0.533
RESID 103 (L): H 8.661 8.661 7.528 1.133
RESID 104 (L): N 117.610 117.610 115.807 1.803
RESID 104 (L): HA 3.895 3.895 4.643 -0.748
RESID 104 (L): C 177.169 177.169 177.101 0.068
RESID 104 (L): CA 57.934 57.934 55.612 2.321
RESID 104 (L): CB 42.610 42.610 42.639 -0.029
RESID 104 (L): H 9.043 9.043 7.427 1.616
RESID 105 (T): N 105.604 105.604 107.966 -2.362
RESID 105 (T): HA 4.932 4.932 4.622 0.310
RESID 105 (T): C 176.239 176.239 174.764 1.475
RESID 105 (T): CA 61.398 61.398 61.925 -0.527
RESID 105 (T): CB 69.252 69.252 70.141 -0.889
RESID 105 (T): H 7.253 7.253 7.644 -0.391
RESID 106 (A): N 124.411 124.411 122.629 1.782
RESID 106 (A): HA 4.268 4.268 4.623 -0.355
RESID 106 (A): C 177.922 177.922 177.040 0.882
RESID 106 (A): CA 54.531 54.531 53.243 1.288
RESID 106 (A): CB 18.565 18.565 19.786 -1.221
RESID 106 (A): H 8.555 8.555 8.142 0.413
RESID 107 (M): N 114.098 114.098 116.762 -2.664
RESID 107 (M): HA 4.277 4.277 4.546 -0.269
RESID 107 (M): C 177.201 177.201 175.489 1.712
RESID 107 (M): CA 58.804 58.804 56.391 2.413
RESID 107 (M): CB 34.074 34.074 34.094 -0.020
RESID 107 (M): H 7.167 7.167 7.829 -0.662
RESID 108 (E): N 112.646 112.646 118.755 -6.109
RESID 108 (E): HA 3.882 3.882 4.285 -0.403
RESID 108 (E): C 177.508 177.508 176.249 1.259
RESID 108 (E): CA 56.268 56.268 56.397 -0.129
RESID 108 (E): CB 30.219 30.219 29.844 0.375
RESID 108 (E): H 8.292 8.292 8.218 0.074
RESID 109 (G): N 104.766 104.766 108.772 -4.006
RESID 109 (G): CA 46.196 46.196 45.675 0.521
RESID 109 (G): H 6.709 6.709 8.516 -1.807
RESID 110 (F): N 119.474 119.474 119.162 0.312
RESID 110 (F): HA 4.531 4.531 4.185 0.346
RESID 110 (F): C 176.324 176.324 176.306 0.018
RESID 110 (F): CA 59.275 59.275 59.403 -0.128
RESID 110 (F): CB 38.296 38.296 39.261 -0.966
RESID 110 (F): H 8.304 8.304 7.545 0.759
RESID 111 (S): N 118.645 118.645 119.263 -0.618
RESID 111 (S): HA 4.524 4.524 4.610 -0.086
RESID 111 (S): CA 55.986 55.986 57.840 -1.854
RESID 111 (S): CB 62.544 62.544 62.981 -0.437
RESID 111 (S): H 9.382 9.382 8.517 0.865
RESID 112 (P): HA 3.998 3.998 4.203 -0.205
RESID 112 (P): CA 66.492 66.492 65.540 0.952
RESID 112 (P): CB 31.558 31.558 31.890 -0.332
RESID 113 (E): N 115.662 115.662 115.787 -0.125
RESID 113 (E): HA 4.083 4.083 4.116 -0.033
RESID 113 (E): C 179.203 179.203 178.349 0.854
RESID 113 (E): CA 59.923 59.923 59.028 0.895
RESID 113 (E): CB 28.823 28.823 29.412 -0.589
RESID 113 (E): H 8.779 8.779 8.689 0.090
RESID 114 (D): N 123.512 123.512 120.225 3.287
RESID 114 (D): HA 4.423 4.423 4.603 -0.180
RESID 114 (D): CA 56.877 56.877 56.536 0.341
RESID 114 (D): CB 40.109 40.109 40.648 -0.539
RESID 114 (D): H 7.846 7.846 7.944 -0.098
RESID 115 (A): N 121.791 121.791 122.011 -0.220
RESID 115 (A): HA 3.646 3.646 4.010 -0.364
RESID 115 (A): C 178.162 178.162 178.623 -0.461
RESID 115 (A): CA 55.078 55.078 54.461 0.617
RESID 115 (A): CB 17.851 17.851 18.590 -0.739
RESID 115 (A): H 8.922 8.922 8.085 0.837
RESID 116 (A): N 120.275 120.275 119.791 0.484
RESID 116 (A): HA 3.610 3.610 4.173 -0.562
RESID 116 (A): C 179.685 179.685 178.591 1.094
RESID 116 (A): CA 55.636 55.636 54.037 1.599
RESID 116 (A): CB 18.007 18.007 19.258 -1.251
RESID 116 (A): H 8.399 8.399 7.566 0.833
RESID 117 (Y): N 118.295 118.295 120.162 -1.867
RESID 117 (Y): HA 4.186 4.186 4.234 -0.048
RESID 117 (Y): C 177.179 177.179 176.473 0.706
RESID 117 (Y): CA 59.929 59.929 60.895 -0.966
RESID 117 (Y): CB 37.733 37.733 38.741 -1.008
RESID 117 (Y): H 7.168 7.168 7.559 -0.391
RESID 118 (L): N 117.458 117.458 116.381 1.077
RESID 118 (L): HA 3.589 3.589 4.080 -0.491
RESID 118 (L): C 178.388 178.388 177.186 1.202
RESID 118 (L): CA 57.680 57.680 55.834 1.846
RESID 118 (L): CB 42.281 42.281 42.090 0.191
RESID 118 (L): H 7.595 7.595 7.604 -0.009
RESID 119 (I): N 111.908 111.908 112.233 -0.325
RESID 119 (I): HA 4.159 4.159 4.271 -0.112
RESID 119 (I): C 174.157 174.157 175.717 -1.560
RESID 119 (I): CA 61.204 61.204 60.772 0.432
RESID 119 (I): CB 38.122 38.122 39.626 -1.504
RESID 119 (I): H 7.964 7.964 7.373 0.591
RESID 120 (E): N 118.108 118.108 118.036 0.072
RESID 120 (E): HA 3.791 3.791 3.955 -0.164
RESID 120 (E): C 175.575 175.575 175.175 0.400
RESID 120 (E): CA 57.315 57.315 57.452 -0.137
RESID 120 (E): CB 26.716 26.716 27.327 -0.611
RESID 120 (E): H 7.710 7.710 8.337 -0.627
RESID 121 (V): N 110.769 110.769 114.180 -3.411
RESID 121 (V): HA 4.674 4.674 4.538 0.136
RESID 121 (V): C 174.543 174.543 174.415 0.128
RESID 121 (V): CA 58.523 58.523 60.072 -1.549
RESID 121 (V): CB 34.907 34.907 34.489 0.418
RESID 121 (V): H 7.638 7.638 7.857 -0.219
RESID 122 (D): N 118.514 118.514 119.192 -0.678
RESID 122 (D): HA 4.715 4.715 4.757 -0.042
RESID 122 (D): C 178.242 178.242 177.471 0.771
RESID 122 (D): CA 54.115 54.115 54.060 0.055
RESID 122 (D): CB 42.831 42.831 43.008 -0.177
RESID 122 (D): H 8.439 8.439 8.455 -0.016
RESID 123 (T): N 118.509 118.509 117.826 0.683
RESID 123 (T): HA 3.587 3.587 4.115 -0.528
RESID 123 (T): C 176.517 176.517 176.686 -0.169
RESID 123 (T): CA 67.116 67.116 65.848 1.268
RESID 123 (T): CB 68.163 68.163 68.929 -0.766
RESID 123 (T): H 8.475 8.475 8.486 -0.011
RESID 124 (S): N 115.600 115.600 114.809 0.791
RESID 124 (S): HA 4.191 4.191 4.661 -0.470
RESID 124 (S): C 176.250 176.250 176.125 0.125
RESID 124 (S): CA 61.223 61.223 60.394 0.829
RESID 124 (S): CB 62.415 62.415 63.376 -0.961
RESID 124 (S): H 8.469 8.469 8.441 0.028
RESID 125 (E): N 122.460 122.460 123.123 -0.663
RESID 125 (E): HA 4.258 4.258 4.216 0.042
RESID 125 (E): C 178.344 178.344 178.774 -0.430
RESID 125 (E): CA 58.119 58.119 58.829 -0.710
RESID 125 (E): CB 29.569 29.569 29.421 0.148
RESID 125 (E): H 7.658 7.658 7.562 0.096
RESID 126 (V): N 119.223 119.223 120.386 -1.163
RESID 126 (V): HA 3.328 3.328 3.708 -0.380
RESID 126 (V): C 177.025 177.025 177.324 -0.299
RESID 126 (V): CA 67.909 67.909 65.730 2.179
RESID 126 (V): CB 31.310 31.310 31.972 -0.662
RESID 126 (V): H 7.615 7.615 7.750 -0.135
RESID 127 (E): N 116.926 116.926 119.072 -2.146
RESID 127 (E): HA 4.002 4.002 4.026 -0.024
RESID 127 (E): C 179.487 179.487 178.749 0.738
RESID 127 (E): CA 59.853 59.853 60.242 -0.389
RESID 127 (E): CB 29.248 29.248 29.146 0.102
RESID 127 (E): H 7.890 7.890 7.812 0.078
RESID 128 (T): N 116.864 116.864 116.531 0.333
RESID 128 (T): HA 3.939 3.939 4.173 -0.234
RESID 128 (T): C 176.124 176.124 176.518 -0.394
RESID 128 (T): CA 66.483 66.483 66.528 -0.045
RESID 128 (T): CB 68.625 68.625 68.559 0.066
RESID 128 (T): H 7.698 7.698 7.341 0.357
RESID 129 (L): N 122.842 122.842 122.379 0.463
RESID 129 (L): HA 4.022 4.022 4.170 -0.148
RESID 129 (L): CA 57.996 57.996 58.182 -0.187
RESID 129 (L): CB 42.173 42.173 41.666 0.507
RESID 129 (L): H 8.439 8.439 8.210 0.229
RESID 130 (V): N 119.665 119.665 115.487 4.178
RESID 130 (V): HA 3.473 3.473 3.811 -0.338
RESID 130 (V): C 177.491 177.491 177.809 -0.318
RESID 130 (V): CA 67.591 67.591 66.279 1.312
RESID 130 (V): CB 31.490 31.490 30.390 1.100
RESID 130 (V): H 8.448 8.448 8.329 0.119
RESID 131 (T): N 116.355 116.355 117.884 -1.529
RESID 131 (T): HA 3.839 3.839 4.043 -0.204
RESID 131 (T): CA 67.282 67.282 67.412 -0.130
RESID 131 (T): CB 68.490 68.490 68.448 0.042
RESID 131 (T): H 8.180 8.180 7.609 0.571
RESID 132 (E): N 121.882 121.882 120.823 1.059
RESID 132 (E): HA 4.086 4.086 4.237 -0.151
RESID 132 (E): C 177.003 177.003 178.370 -1.367
RESID 132 (E): CA 59.452 59.452 58.619 0.833
RESID 132 (E): CB 29.247 29.247 29.434 -0.187
RESID 132 (E): H 8.317 8.317 7.869 0.448
RESID 133 (A): N 123.361 123.361 122.778 0.583
RESID 133 (A): HA 4.179 4.179 4.413 -0.234
RESID 133 (A): C 180.131 180.131 179.546 0.585
RESID 133 (A): CA 55.354 55.354 54.889 0.465
RESID 133 (A): CB 19.886 19.886 18.898 0.988
RESID 133 (A): H 8.125 8.125 7.805 0.320
RESID 134 (L): N 116.750 116.750 115.814 0.936
RESID 134 (L): HA 3.998 3.998 4.217 -0.219
RESID 134 (L): C 179.663 179.663 178.285 1.378
RESID 134 (L): CA 57.583 57.583 57.515 0.068
RESID 134 (L): CB 41.334 41.334 41.014 0.320
RESID 134 (L): H 8.497 8.497 8.043 0.454
RESID 135 (A): N 122.299 122.299 122.676 -0.377
RESID 135 (A): HA 4.207 4.207 4.076 0.131
RESID 135 (A): C 180.454 180.454 179.302 1.152
RESID 135 (A): CA 54.831 54.831 55.067 -0.236
RESID 135 (A): CB 17.922 17.922 18.373 -0.451
RESID 135 (A): H 8.027 8.027 7.626 0.401
RESID 136 (E): N 119.193 119.193 117.355 1.838
RESID 136 (E): HA 4.184 4.184 4.151 0.033
RESID 136 (E): C 179.003 179.003 178.609 0.394
RESID 136 (E): CA 58.546 58.546 58.376 0.170
RESID 136 (E): CB 29.330 29.330 29.427 -0.097
RESID 136 (E): H 7.943 7.943 7.870 0.073
RESID 137 (I): N 119.392 119.392 121.114 -1.722
RESID 137 (I): HA 3.712 3.712 3.753 -0.041
RESID 137 (I): C 177.681 177.681 177.584 0.097
RESID 137 (I): CA 64.879 64.879 64.148 0.731
RESID 137 (I): CB 37.929 37.929 37.854 0.075
RESID 137 (I): H 7.908 7.908 7.388 0.520
RESID 139 (K): N 119.181 119.181 117.672 1.509
RESID 139 (K): HA 4.028 4.028 4.152 -0.124
RESID 139 (K): C 178.523 178.523 177.545 0.978
RESID 139 (K): CA 58.839 58.839 57.996 0.843
RESID 139 (K): CB 32.704 32.704 33.036 -0.333
RESID 139 (K): H 7.849 7.849 7.558 0.291
RESID 140 (Q): N 118.425 118.425 113.545 4.880
RESID 140 (Q): HA 4.223 4.223 4.450 -0.227
RESID 140 (Q): C 176.396 176.396 176.457 -0.061
RESID 140 (Q): CA 57.173 57.173 56.074 1.099
RESID 140 (Q): CB 29.214 29.214 30.388 -1.174
RESID 140 (Q): H 8.051 8.051 7.576 0.475
RESID 141 (T): N 114.618 114.618 111.837 2.781
RESID 141 (T): HA 4.102 4.102 3.823 0.279
RESID 141 (T): C 175.531 175.531 174.178 1.353
RESID 141 (T): CA 64.179 64.179 64.818 -0.639
RESID 141 (T): CB 69.315 69.315 68.260 1.055
RESID 141 (T): H 8.129 8.129 8.581 -0.452
RESID 142 (R): N 121.998 121.998 116.766 5.232
RESID 142 (R): HA 4.210 4.210 4.571 -0.361
RESID 142 (R): C 176.918 176.918 175.580 1.338
RESID 142 (R): CA 57.224 57.224 54.676 2.548
RESID 142 (R): CB 30.317 30.317 30.429 -0.112
RESID 142 (R): H 8.087 8.087 7.976 0.111
RESID 143 (A): N 122.684 122.684 124.144 -1.460
RESID 143 (A): HA 4.207 4.207 4.432 -0.225
RESID 143 (A): C 178.376 178.376 176.522 1.854
RESID 143 (A): CA 53.303 53.303 52.067 1.236
RESID 143 (A): CB 18.612 18.612 19.942 -1.330
RESID 143 (A): H 7.923 7.923 8.240 -0.317
RESID 144 (L): N 119.264 119.264 114.725 4.539
RESID 144 (L): HA 4.234 4.234 4.795 -0.561
RESID 144 (L): C 177.683 177.683 176.315 1.368
RESID 144 (L): CA 55.597 55.597 55.440 0.157
RESID 144 (L): CB 42.169 42.169 42.959 -0.790
RESID 144 (L): H 7.876 7.876 8.256 -0.380
RESID 145 (E): N 119.841 119.841 119.401 0.440
RESID 145 (E): HA 4.213 4.213 4.456 -0.243
RESID 145 (E): C 176.378 176.378 176.055 0.323
RESID 145 (E): CA 56.713 56.713 56.205 0.508
RESID 145 (E): CB 30.119 30.119 29.860 0.259
RESID 145 (E): H 8.010 8.010 8.072 -0.062
RESID 146 (L): N 121.776 121.776 122.542 -0.766
RESID 146 (L): HA 4.297 4.297 4.301 -0.004
RESID 146 (L): C 176.918 176.918 175.548 1.370
RESID 146 (L): CA 55.151 55.151 56.240 -1.089
RESID 146 (L): CB 42.301 42.301 42.812 -0.511
RESID 146 (L): H 7.962 7.962 7.985 -0.023
RESID 147 (V): N 121.369 121.369 126.354 -4.985
RESID 147 (V): HA 4.353 4.353 4.514 -0.161
RESID 147 (V): C 174.160 174.160 174.498 -0.338
RESID 147 (V): CA 59.838 59.838 61.532 -1.694
RESID 147 (V): CB 32.598 32.598 33.500 -0.902
RESID 147 (V): H 7.815 7.815 8.174 -0.359
RESID 148 (P): HA 4.376 4.376 4.377 -0.001
RESID 148 (P): CA 63.103 63.103 63.352 -0.249
RESID 148 (P): CB 32.014 32.014 32.252 -0.238
RESID 149 (R): N 121.846 121.846 116.393 5.453
RESID 149 (R): HA 4.378 4.378 4.037 0.341
RESID 149 (R): C 176.995 176.995 176.161 0.834
RESID 149 (R): CA 56.347 56.347 56.144 0.203
RESID 149 (R): CB 30.784 30.784 29.023 1.761
RESID 149 (R): H 8.445 8.445 7.928 0.517
RESID 150 (G): N 109.882 109.882 107.133 2.749
RESID 150 (G): C 174.014 174.014 174.172 -0.158
RESID 150 (G): CA 45.088 45.088 46.186 -1.098
RESID 150 (G): H 8.439 8.439 8.484 -0.045
RESID 151 (S): N 115.455 115.455 113.002 2.453
RESID 151 (S): HA 4.454 4.454 4.631 -0.177
RESID 151 (S): C 174.617 174.617 172.390 2.227
RESID 151 (S): CA 58.269 58.269 57.389 0.881
RESID 151 (S): CB 63.863 63.863 65.015 -1.152
RESID 151 (S): H 8.149 8.149 7.585 0.564
RESID 152 (H): N 121.149 121.149 117.713 3.436
RESID 152 (H): HA 4.065 4.065 4.892 -0.827
RESID 152 (H): C 175.965 175.965 173.322 2.643
RESID 152 (H): CA 62.285 62.285 55.884 6.401
RESID 152 (H): CB 32.655 32.655 32.069 0.586
RESID 152 (H): H 8.099 8.099 8.266 -0.167
RESID 153 (H): N 123.763 123.763 119.255 4.508
RESID 153 (H): HA 4.524 4.524 4.614 -0.090
RESID 153 (H): C 176.028 176.028 173.824 2.204
RESID 153 (H): CA 56.388 56.388 55.352 1.036
RESID 153 (H): CB 30.514 30.514 30.725 -0.211
RESID 153 (H): H 8.348 8.348 8.356 -0.008
N HA C CA CB H
RESID 4 (L): 5.046 0.576 ----- -3.689 ----- -0.258
RESID 5 (P): 0.601 -0.017 2.119 -1.207 0.839 -1.070
RESID 6 (G): 4.179 -0.288 -0.490 0.499 -1.078 0.642
RESID 7 (N): -0.004 0.020 -1.457 -0.886 0.338 -0.042
RESID 8 (K): 1.187 -0.250 0.716 -4.012 2.602 0.174
RESID 9 (D): ----- 0.156 1.313 -1.068 1.005 -----
RESID 10 (K): 6.580 0.056 -0.135 1.693 -0.625 0.603
RESID 11 (K): -1.832 -0.092 0.697 -4.177 1.954 0.756
RESID 12 (A): ----- -0.096 -0.659 -1.253 0.985 -----
RESID 13 (S): 1.428 0.000 -2.137 -2.139 1.063 0.157
RESID 14 (L): 3.235 -0.099 1.733 0.232 0.008 0.340
RESID 15 (K): 6.649 -0.046 -2.448 -0.674 0.434 0.710
RESID 16 (K): 0.665 -0.337 -0.665 -3.428 0.450 0.138
RESID 17 (S): 11.816 -0.361 -2.492 -0.452 0.026 0.621
RESID 18 (P): -7.787 0.361 0.097 -1.414 ----- 1.132
RESID 19 (A): 1.885 0.168 0.462 -1.605 0.217 0.778
RESID 20 (K): 3.534 -0.277 0.004 -0.669 -0.203 0.048
RESID 21 (V): 5.485 -0.143 -0.394 -1.105 1.124 0.760
RESID 22 (Q): 8.882 -0.172 -0.131 0.152 0.261 0.647
RESID 23 (S): 0.339 0.209 2.069 -0.853 ----- 0.508
RESID 24 (K): 5.162 -0.405 0.334 2.659 -1.099 0.879
RESID 25 (D): -8.536 0.052 -1.164 -1.938 0.118 -0.889
RESID 26 (R): 0.247 0.175 -1.470 -2.864 -0.185 0.353
RESID 27 (D): 1.366 0.344 -1.117 -1.039 0.425 0.481
RESID 28 (M): 2.993 0.154 0.931 -0.665 ----- 0.172
RESID 29 (G): -2.309 -0.260 -1.787 0.107 -0.987 0.544
RESID 30 (A): 0.322 -0.116 0.666 0.201 -0.733 0.763
RESID 31 (A): 0.180 0.042 0.862 0.702 -0.411 -0.210
RESID 32 (L): 1.768 -0.384 -0.615 -0.358 0.562 0.408
RESID 33 (R): -4.638 -0.394 1.759 2.454 0.235 0.647
RESID 34 (S): -0.989 -0.190 0.131 0.328 0.445 -0.561
RESID 35 (A): -0.368 -0.169 0.156 -2.580 -1.128 -0.229
RESID 36 (Y): -6.258 -0.750 -2.272 -2.277 0.496 -0.349
RESID 37 (Q): 0.608 0.028 0.292 0.384 -0.161 -0.927
RESID 38 (K): -1.353 -0.305 0.873 0.987 -0.864 0.683
RESID 39 (T): 1.662 -0.607 -0.598 5.747 1.183 -0.441
RESID 40 (I): -8.000 -0.153 0.146 -2.561 -0.435 -0.628
RESID 41 (E): -0.357 -0.478 1.166 -0.292 -0.090 -0.734
RESID 42 (E): 1.049 -0.583 2.834 0.002 1.460 -0.929
RESID 43 (Q): ----- -0.243 0.709 -1.487 0.370 -----
RESID 44 (V): 9.638 -0.265 -1.909 -1.329 0.484 0.224
RESID 45 (P): 0.651 -0.158 0.904 0.621 0.902 0.520
RESID 46 (D): 0.528 -0.391 3.266 5.681 -1.249 0.690
RESID 47 (E): ----- -0.310 4.397 3.100 -1.689 -----
RESID 48 (M): -6.991 -0.822 1.604 4.640 -2.187 -1.168
RESID 49 (L): 0.267 -0.454 3.039 2.571 -1.222 -0.600
RESID 50 (D): 3.509 -0.592 4.234 5.681 -1.602 0.899
RESID 51 (L): -3.060 -0.404 2.020 3.319 -0.581 -1.375
RESID 52 (L): ----- -0.347 4.025 1.789 -1.426 -----
RESID 53 (N): 3.413 -0.043 1.371 1.939 0.330 -0.170
RESID 54 (K): -2.160 0.077 0.163 -0.623 0.270 -0.086
RESID 55 (L): 1.007 0.255 -1.487 -3.093 ----- -0.134
RESID 56 (A): 0.723 0.042 -2.977 -2.710 0.589 -0.169
RESID 57 (L): 1.802 -0.138 -3.852 0.645 1.413 -0.173
RESID 58 (E): -0.382 0.380 -2.454 -3.661 1.457 0.245
RESID 59 (L): 5.218 0.332 -2.480 -1.103 1.165 1.052
RESID 60 (V): 0.523 0.379 -3.809 -5.593 0.663 0.348
RESID 61 (P): 0.001 0.332 0.412 -1.996 1.133 0.322
RESID 62 (R): 6.588 0.061 3.485 -0.578 ----- 0.300
RESID 63 (I): 3.031 -0.179 1.596 0.996 -0.089 0.214
RESID 64 (W): 0.117 -0.180 0.466 -0.660 -0.643 1.221
RESID 65 (A): 0.565 -0.393 0.922 -0.007 0.024 0.308
RESID 66 (S): -2.760 -0.070 -0.605 0.014 0.218 -0.020
RESID 67 (A): 1.250 -0.014 0.406 -0.793 -0.309 -0.276
RESID 68 (N): 1.636 0.018 -0.615 -0.940 0.001 0.049
RESID 69 (A): 3.122 -0.145 0.651 0.265 0.138 0.296
RESID 70 (D): 0.620 -0.053 0.183 0.375 -0.158 0.438
RESID 71 (G): 0.513 ----- -1.342 -0.278 ----- 0.435
RESID 72 (E): 1.135 0.144 1.576 -0.377 0.841 0.075
RESID 73 (A): 7.296 -0.285 2.479 1.301 -2.317 0.994
RESID 74 (Q): 2.823 -0.355 1.977 1.273 -3.220 -0.344
RESID 75 (T): 3.030 -0.560 1.066 1.683 0.039 -0.043
RESID 76 (S): 0.837 -0.391 1.664 0.698 0.327 -0.295
RESID 77 (Q): 4.279 -0.261 1.646 0.585 -0.987 -0.284
RESID 78 (S): 1.000 -0.234 1.784 -0.224 -2.397 0.847
RESID 79 (D): 1.674 -0.025 1.391 -0.067 -0.795 -0.233
RESID 80 (A): 1.775 -0.389 1.748 0.876 -1.360 0.689
RESID 81 (E): 3.232 -0.127 0.957 -0.152 0.864 -0.303
RESID 82 (G): 1.855 ----- 0.807 0.372 ----- 0.487
RESID 83 (T): 3.782 -0.550 1.254 2.312 -0.905 0.556
RESID 84 (E): 3.672 -0.556 -0.755 1.011 -1.438 0.413
RESID 85 (A): -2.734 -0.194 0.749 0.430 0.169 -0.474
RESID 86 (V): 0.492 -0.083 1.344 0.927 -0.194 -0.298
RESID 87 (A): 3.526 -0.425 1.643 1.740 -0.870 0.402
RESID 88 (R): 2.056 -0.424 1.762 2.845 -1.008 0.876
RESID 89 (A): -1.459 -0.065 1.610 0.502 -0.082 -0.448
RESID 90 (R): 3.061 -0.279 3.450 1.818 -2.682 0.069
RESID 91 (L): -0.246 -0.461 2.862 3.276 1.583 0.294
RESID 92 (A): -3.239 -0.148 0.715 0.208 0.117 0.198
RESID 93 (R): -0.934 -0.249 ----- 0.928 0.118 -0.464
RESID 94 (M): -3.262 0.054 0.076 -1.126 0.707 -0.311
RESID 95 (T): -8.161 0.093 -0.370 -1.953 -0.381 -0.003
RESID 96 (P): ----- 0.196 ----- 1.731 0.283 -----
RESID 97 (L): -0.798 -0.449 0.899 2.091 -0.044 0.701
RESID 98 (S): -1.813 -0.109 0.884 0.983 0.039 -0.810
RESID 100 (Q): -2.371 -0.299 -0.740 1.766 2.138 0.486
RESID 101 (A): -3.717 -0.342 0.691 1.222 0.576 0.710
RESID 102 (L): -2.316 -0.193 -1.522 0.223 0.411 0.258
RESID 103 (L): -0.158 -0.109 1.642 1.107 0.533 1.133
RESID 104 (L): 1.803 -0.748 0.068 2.321 -0.029 1.616
RESID 105 (T): -2.362 0.310 1.475 -0.527 -0.889 -0.391
RESID 106 (A): 1.782 -0.355 0.882 1.288 -1.221 0.413
RESID 107 (M): -2.664 -0.269 1.712 2.413 -0.020 -0.662
RESID 108 (E): -6.109 -0.403 1.259 -0.129 0.375 0.074
RESID 109 (G): -4.006 ----- ----- 0.521 ----- -1.807
RESID 110 (F): 0.312 0.346 0.018 -0.128 -0.966 0.759
RESID 111 (S): -0.618 -0.086 ----- -1.854 -0.437 0.865
RESID 112 (P): ----- -0.205 ----- 0.952 -0.332 -----
RESID 113 (E): -0.125 -0.033 0.854 0.895 -0.589 0.090
RESID 114 (D): 3.287 -0.180 ----- 0.341 -0.539 -0.098
RESID 115 (A): -0.220 -0.364 -0.461 0.617 -0.739 0.837
RESID 116 (A): 0.484 -0.562 1.094 1.599 -1.251 0.833
RESID 117 (Y): -1.867 -0.048 0.706 -0.966 -1.008 -0.391
RESID 118 (L): 1.077 -0.491 1.202 1.846 0.191 -0.009
RESID 119 (I): -0.325 -0.112 -1.560 0.432 -1.504 0.591
RESID 120 (E): 0.072 -0.164 0.400 -0.137 -0.611 -0.627
RESID 121 (V): -3.411 0.136 0.128 -1.549 0.418 -0.219
RESID 122 (D): -0.678 -0.042 0.771 0.055 -0.177 -0.016
RESID 123 (T): 0.683 -0.528 -0.169 1.268 -0.766 -0.011
RESID 124 (S): 0.791 -0.470 0.125 0.829 -0.961 0.028
RESID 125 (E): -0.663 0.042 -0.430 -0.710 0.148 0.096
RESID 126 (V): -1.163 -0.380 -0.299 2.179 -0.662 -0.135
RESID 127 (E): -2.146 -0.024 0.738 -0.389 0.102 0.078
RESID 128 (T): 0.333 -0.234 -0.394 -0.045 0.066 0.357
RESID 129 (L): 0.463 -0.148 ----- -0.187 0.507 0.229
RESID 130 (V): 4.178 -0.338 -0.318 1.312 1.100 0.119
RESID 131 (T): -1.529 -0.204 ----- -0.130 0.042 0.571
RESID 132 (E): 1.059 -0.151 -1.367 0.833 -0.187 0.448
RESID 133 (A): 0.583 -0.234 0.585 0.465 0.988 0.320
RESID 134 (L): 0.936 -0.219 1.378 0.068 0.320 0.454
RESID 135 (A): -0.377 0.131 1.152 -0.236 -0.451 0.401
RESID 136 (E): 1.838 0.033 0.394 0.170 -0.097 0.073
RESID 137 (I): -1.722 -0.041 0.097 0.731 0.075 0.520
RESID 139 (K): 1.509 -0.124 0.978 0.843 -0.333 0.291
RESID 140 (Q): 4.880 -0.227 -0.061 1.099 -1.174 0.475
RESID 141 (T): 2.781 0.279 1.353 -0.639 1.055 -0.452
RESID 142 (R): 5.232 -0.361 1.338 2.548 -0.112 0.111
RESID 143 (A): -1.460 -0.225 1.854 1.236 -1.330 -0.317
RESID 144 (L): 4.539 -0.561 1.368 0.157 -0.790 -0.380
RESID 145 (E): 0.440 -0.243 0.323 0.508 0.259 -0.062
RESID 146 (L): -0.766 -0.004 1.370 -1.089 -0.511 -0.023
RESID 147 (V): -4.985 -0.161 -0.338 -1.694 -0.902 -0.359
RESID 148 (P): ----- -0.001 ----- -0.249 -0.238 -----
RESID 149 (R): 5.453 0.341 0.834 0.203 1.761 0.517
RESID 150 (G): 2.749 ----- -0.158 -1.098 ----- -0.045
RESID 151 (S): 2.453 -0.177 2.227 0.881 -1.152 0.564
RESID 152 (H): 3.436 -0.827 2.643 6.401 0.586 -0.167
RESID 153 (H): 4.508 -0.090 2.204 1.036 -0.211 -0.008
DATA CS_STAT_INFO N RMS: 3.377 ppm Count: 190 Average Difference: -0.318 +/- 3.371 ppm
DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 218 Average Difference: 0.158 +/- 0.286 ppm
DATA CS_STAT_INFO C RMS: 1.476 ppm Count: 181 Average Difference: -0.495 +/- 1.394 ppm
DATA CS_STAT_INFO CA RMS: 1.809 ppm Count: 208 Average Difference: -0.428 +/- 1.762 ppm
DATA CS_STAT_INFO CB RMS: 0.917 ppm Count: 189 Average Difference: 0.027 +/- 0.919 ppm
DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 190 Average Difference: -0.137 +/- 0.550 ppm
############################################################################
For conformer 15:
Atom Original Corrected SPARTA Difference
RESID 3 (D): N 122.013 122.013 123.728 -1.715
RESID 3 (D): HA 4.586 4.586 4.609 -0.023
RESID 3 (D): C 175.426 175.426 177.527 -2.101
RESID 3 (D): CA 53.846 53.846 56.120 -2.273
RESID 3 (D): CB 41.124 41.124 40.566 0.559
RESID 3 (D): H 8.360 8.360 8.079 0.281
RESID 4 (L): N 123.673 123.673 118.172 5.501
RESID 4 (L): HA 4.593 4.593 4.107 0.486
RESID 4 (L): CA 52.936 52.936 56.628 -3.692
RESID 4 (L): H 8.107 8.107 8.550 -0.443
RESID 5 (P): N 118.346 118.346 117.715 0.631
RESID 5 (P): HA 4.367 4.367 4.338 0.029
RESID 5 (P): C 178.736 178.736 176.845 1.891
RESID 5 (P): CA 63.531 63.531 64.126 -0.596
RESID 5 (P): CB 31.807 31.807 31.135 0.672
RESID 5 (P): H 7.472 7.472 7.474 -0.002
RESID 6 (G): N 108.470 108.470 104.105 4.365
RESID 6 (G): HA 4.164 4.164 4.530 -0.366
RESID 6 (G): C 174.204 174.204 174.635 -0.431
RESID 6 (G): CA 45.368 45.368 44.679 0.688
RESID 6 (G): CB 29.312 29.312 30.767 -1.455
RESID 6 (G): H 8.412 8.412 7.868 0.544
RESID 7 (N): N 118.687 118.687 117.419 1.268
RESID 7 (N): HA 4.655 4.655 5.030 -0.375
RESID 7 (N): C 175.692 175.692 177.437 -1.745
RESID 7 (N): CA 53.475 53.475 53.688 -0.213
RESID 7 (N): CB 38.900 38.900 38.978 -0.078
RESID 7 (N): H 8.173 8.173 7.859 0.314
RESID 8 (K): N 121.405 121.405 120.922 0.483
RESID 8 (K): HA 3.962 3.962 4.250 -0.288
RESID 8 (K): C 176.401 176.401 175.750 0.651
RESID 8 (K): CA 56.785 56.785 60.845 -4.060
RESID 8 (K): CB 32.645 32.645 30.165 2.480
RESID 8 (K): H 8.279 8.279 8.115 0.164
RESID 9 (D): HA 4.546 4.546 4.439 0.107
RESID 9 (D): C 176.380 176.380 175.236 1.144
RESID 9 (D): CA 54.393 54.393 55.058 -0.665
RESID 9 (D): CB 41.121 41.121 40.200 0.921
RESID 10 (K): N 121.832 121.832 114.922 6.910
RESID 10 (K): HA 4.234 4.234 4.873 -0.639
RESID 10 (K): C 176.819 176.819 176.081 0.738
RESID 10 (K): CA 56.434 56.434 54.671 1.763
RESID 10 (K): CB 32.708 32.708 34.924 -2.216
RESID 10 (K): H 8.134 8.134 7.436 0.698
RESID 11 (K): N 121.835 121.835 122.020 -0.185
RESID 11 (K): HA 4.216 4.216 4.332 -0.116
RESID 11 (K): C 176.659 176.659 176.184 0.475
RESID 11 (K): CA 56.667 56.667 59.873 -3.206
RESID 11 (K): CB 32.704 32.704 31.181 1.523
RESID 11 (K): H 8.248 8.248 7.276 0.972
RESID 12 (A): HA 4.289 4.289 4.161 0.128
RESID 12 (A): C 177.932 177.932 178.639 -0.707
RESID 12 (A): CA 52.578 52.578 53.785 -1.207
RESID 12 (A): CB 19.255 19.255 18.080 1.175
RESID 13 (S): N 114.878 114.878 113.223 1.655
RESID 13 (S): HA 4.437 4.437 3.913 0.524
RESID 13 (S): C 174.743 174.743 175.951 -1.208
RESID 13 (S): CA 58.371 58.371 61.361 -2.990
RESID 13 (S): CB 63.783 63.783 62.357 1.426
RESID 13 (S): H 8.236 8.236 7.303 0.933
RESID 14 (L): N 121.148 121.148 116.812 4.336
RESID 14 (L): HA 3.782 3.782 3.359 0.423
RESID 14 (L): C 179.161 179.161 177.962 1.199
RESID 14 (L): CA 57.467 57.467 56.414 1.053
RESID 14 (L): CB 41.541 41.541 41.222 0.319
RESID 14 (L): H 8.040 8.040 7.569 0.471
RESID 15 (K): N 123.130 123.130 117.932 5.198
RESID 15 (K): HA 4.237 4.237 4.221 0.016
RESID 15 (K): C 176.334 176.334 178.250 -1.916
RESID 15 (K): CA 56.543 56.543 58.357 -1.814
RESID 15 (K): CB 32.769 32.769 33.478 -0.709
RESID 15 (K): H 8.219 8.219 8.225 -0.006
RESID 16 (K): N 122.779 122.779 118.556 4.223
RESID 16 (K): HA 3.719 3.719 4.203 -0.484
RESID 16 (K): C 176.341 176.341 177.474 -1.133
RESID 16 (K): CA 55.883 55.883 57.021 -1.138
RESID 16 (K): CB 33.040 33.040 31.958 1.082
RESID 16 (K): H 8.256 8.256 8.375 -0.119
RESID 17 (S): N 119.025 119.025 108.878 10.147
RESID 17 (S): HA 4.325 4.325 4.780 -0.455
RESID 17 (S): C 172.585 172.585 175.709 -3.124
RESID 17 (S): CA 55.976 55.976 56.614 -0.638
RESID 17 (S): CB 63.318 63.318 62.417 0.901
RESID 17 (S): H 8.331 8.331 7.212 1.119
RESID 18 (P): N 103.076 103.076 111.333 -8.257
RESID 18 (P): HA 4.400 4.400 4.258 0.142
RESID 18 (P): C 176.036 176.036 175.953 0.083
RESID 18 (P): CA 63.136 63.136 65.012 -1.876
RESID 18 (P): H 8.817 8.817 8.275 0.542
RESID 19 (A): N 124.279 124.279 123.958 0.321
RESID 19 (A): HA 4.236 4.236 4.209 0.027
RESID 19 (A): C 177.651 177.651 178.819 -1.168
RESID 19 (A): CA 52.376 52.376 54.485 -2.109
RESID 19 (A): CB 19.176 19.176 18.450 0.726
RESID 19 (A): H 8.269 8.269 7.681 0.588
RESID 20 (K): N 120.932 120.932 117.830 3.102
RESID 20 (K): HA 4.298 4.298 4.450 -0.152
RESID 20 (K): C 176.473 176.473 175.791 0.682
RESID 20 (K): CA 56.169 56.169 56.780 -0.611
RESID 20 (K): CB 32.979 32.979 32.862 0.117
RESID 20 (K): H 8.248 8.248 8.117 0.131
RESID 21 (V): N 121.877 121.877 115.767 6.110
RESID 21 (V): HA 4.070 4.070 4.589 -0.519
RESID 21 (V): C 175.993 175.993 175.106 0.887
RESID 21 (V): CA 62.129 62.129 63.099 -0.970
RESID 21 (V): CB 32.790 32.790 33.322 -0.531
RESID 21 (V): H 8.125 8.125 7.986 0.139
RESID 22 (Q): N 124.587 124.587 114.134 10.453
RESID 22 (Q): HA 4.369 4.369 4.912 -0.543
RESID 22 (Q): C 175.871 175.871 176.870 -0.999
RESID 22 (Q): CA 55.548 55.548 54.858 0.690
RESID 22 (Q): CB 29.585 29.585 30.841 -1.256
RESID 22 (Q): H 8.517 8.517 7.676 0.841
RESID 23 (S): N 117.746 117.746 117.368 0.378
RESID 23 (S): HA 4.396 4.396 4.377 0.019
RESID 23 (S): C 174.940 174.940 173.190 1.750
RESID 23 (S): CA 58.344 58.344 58.601 -0.257
RESID 23 (S): H 8.397 8.397 8.111 0.286
RESID 24 (K): N 123.103 123.103 119.351 3.752
RESID 24 (K): HA 4.273 4.273 4.877 -0.604
RESID 24 (K): C 176.597 176.597 175.781 0.816
RESID 24 (K): CA 57.039 57.039 54.835 2.204
RESID 24 (K): CB 32.618 32.618 33.217 -0.599
RESID 24 (K): H 8.483 8.483 7.428 1.055
RESID 25 (D): N 119.685 119.685 126.703 -7.018
RESID 25 (D): HA 4.436 4.436 4.432 0.004
RESID 25 (D): C 176.404 176.404 177.418 -1.014
RESID 25 (D): CA 55.057 55.057 56.664 -1.607
RESID 25 (D): CB 40.908 40.908 40.759 0.149
RESID 25 (D): H 8.314 8.314 8.900 -0.586
RESID 26 (R): N 120.347 120.347 120.331 0.016
RESID 26 (R): HA 4.200 4.200 4.175 0.025
RESID 26 (R): C 176.240 176.240 178.284 -2.044
RESID 26 (R): CA 56.717 56.717 58.620 -1.903
RESID 26 (R): CB 30.282 30.282 29.803 0.479
RESID 26 (R): H 8.049 8.049 7.889 0.160
RESID 27 (D): N 120.620 120.620 119.976 0.644
RESID 27 (D): HA 4.591 4.591 4.241 0.350
RESID 27 (D): C 177.118 177.118 177.914 -0.796
RESID 27 (D): CA 54.541 54.541 56.053 -1.512
RESID 27 (D): CB 41.077 41.077 40.534 0.543
RESID 27 (D): H 8.126 8.126 7.721 0.405
RESID 28 (M): N 122.891 122.891 118.692 4.199
RESID 28 (M): HA 4.392 4.392 4.298 0.094
RESID 28 (M): C 178.263 178.263 177.226 1.037
RESID 28 (M): CA 56.829 56.829 57.144 -0.315
RESID 28 (M): H 8.607 8.607 8.142 0.465
RESID 29 (G): N 107.365 107.365 110.058 -2.693
RESID 29 (G): HA 4.361 4.361 4.478 -0.117
RESID 29 (G): C 175.260 175.260 176.615 -1.355
RESID 29 (G): CA 48.237 48.237 48.598 -0.361
RESID 29 (G): CB 39.538 39.538 41.183 -1.645
RESID 29 (G): H 8.641 8.641 7.920 0.721
RESID 30 (A): N 123.752 123.752 121.719 2.033
RESID 30 (A): HA 3.971 3.971 4.196 -0.225
RESID 30 (A): C 180.548 180.548 180.031 0.517
RESID 30 (A): CA 54.957 54.957 53.780 1.177
RESID 30 (A): CB 18.068 18.068 18.161 -0.093
RESID 30 (A): H 7.972 7.972 7.268 0.704
RESID 31 (A): N 121.802 121.802 122.647 -0.845
RESID 31 (A): HA 4.098 4.098 4.090 0.008
RESID 31 (A): C 181.104 181.104 179.823 1.281
RESID 31 (A): CA 55.114 55.114 54.404 0.710
RESID 31 (A): CB 18.059 18.059 18.524 -0.465
RESID 31 (A): H 7.939 7.939 8.130 -0.191
RESID 32 (L): N 119.688 119.688 121.348 -1.660
RESID 32 (L): HA 4.009 4.009 4.089 -0.080
RESID 32 (L): C 178.190 178.190 178.767 -0.577
RESID 32 (L): CA 57.940 57.940 59.417 -1.478
RESID 32 (L): CB 41.814 41.814 41.881 -0.067
RESID 32 (L): H 8.307 8.307 7.907 0.400
RESID 33 (R): N 116.246 116.246 119.395 -3.149
RESID 33 (R): HA 3.838 3.838 4.189 -0.351
RESID 33 (R): C 180.166 180.166 178.210 1.956
RESID 33 (R): CA 61.569 61.569 59.007 2.562
RESID 33 (R): CB 30.611 30.611 30.287 0.324
RESID 33 (R): H 8.423 8.423 7.685 0.738
RESID 34 (S): N 113.170 113.170 114.385 -1.215
RESID 34 (S): HA 4.252 4.252 4.442 -0.190
RESID 34 (S): C 176.666 176.666 176.354 0.312
RESID 34 (S): CA 61.557 61.557 61.117 0.440
RESID 34 (S): CB 62.846 62.846 62.398 0.448
RESID 34 (S): H 8.117 8.117 8.287 -0.170
RESID 35 (A): N 122.963 122.963 123.423 -0.460
RESID 35 (A): HA 3.933 3.933 3.989 -0.056
RESID 35 (A): C 178.921 178.921 178.592 0.329
RESID 35 (A): CA 54.458 54.458 55.955 -1.497
RESID 35 (A): CB 17.949 17.949 19.086 -1.137
RESID 35 (A): H 7.705 7.705 7.848 -0.143
RESID 36 (Y): N 112.831 112.831 121.095 -8.264
RESID 36 (Y): HA 3.929 3.929 4.537 -0.608
RESID 36 (Y): C 175.716 175.716 177.915 -2.199
RESID 36 (Y): CA 57.752 57.752 60.951 -3.199
RESID 36 (Y): CB 38.555 38.555 37.996 0.559
RESID 36 (Y): H 7.203 7.203 7.642 -0.439
RESID 37 (Q): N 121.418 121.418 118.998 2.420
RESID 37 (Q): HA 4.158 4.158 4.047 0.111
RESID 37 (Q): C 177.510 177.510 177.549 -0.039
RESID 37 (Q): CA 58.648 58.648 58.474 0.174
RESID 37 (Q): CB 28.301 28.301 28.438 -0.137
RESID 37 (Q): H 7.208 7.208 8.060 -0.852
RESID 38 (K): N 117.107 117.107 117.123 -0.016
RESID 38 (K): HA 3.985 3.985 4.271 -0.286
RESID 38 (K): C 179.007 179.007 177.221 1.786
RESID 38 (K): CA 59.160 59.160 57.918 1.242
RESID 38 (K): CB 31.695 31.695 32.489 -0.794
RESID 38 (K): H 8.443 8.443 7.743 0.700
RESID 39 (T): N 113.151 113.151 109.326 3.825
RESID 39 (T): HA 3.800 3.800 4.436 -0.636
RESID 39 (T): C 175.621 175.621 176.417 -0.796
RESID 39 (T): CA 67.238 67.238 62.598 4.640
RESID 39 (T): CB 69.537 69.537 70.725 -1.188
RESID 39 (T): H 7.610 7.610 7.774 -0.164
RESID 40 (I): N 114.958 114.958 124.122 -9.164
RESID 40 (I): HA 3.749 3.749 3.805 -0.056
RESID 40 (I): C 176.415 176.415 176.313 0.102
RESID 40 (I): CA 61.895 61.895 64.920 -3.025
RESID 40 (I): CB 36.414 36.414 37.886 -1.472
RESID 40 (I): H 7.132 7.132 7.873 -0.741
RESID 41 (E): N 118.462 118.462 117.685 0.777
RESID 41 (E): HA 4.127 4.127 4.581 -0.454
RESID 41 (E): C 176.616 176.616 175.202 1.414
RESID 41 (E): CA 56.205 56.205 56.389 -0.184
RESID 41 (E): CB 30.398 30.398 30.294 0.103
RESID 41 (E): H 7.117 7.117 8.240 -1.123
RESID 42 (E): N 120.052 120.052 119.104 0.948
RESID 42 (E): HA 4.138 4.138 4.731 -0.593
RESID 42 (E): C 176.811 176.811 173.990 2.821
RESID 42 (E): CA 56.154 56.154 55.851 0.303
RESID 42 (E): CB 30.896 30.896 29.386 1.510
RESID 42 (E): H 7.057 7.057 7.838 -0.781
RESID 43 (Q): HA 4.114 4.114 4.361 -0.247
RESID 43 (Q): C 176.198 176.198 175.910 0.288
RESID 43 (Q): CA 55.861 55.861 57.001 -1.139
RESID 43 (Q): CB 28.830 28.830 28.853 -0.023
RESID 44 (V): N 126.691 126.691 117.834 8.857
RESID 44 (V): HA 3.938 3.938 4.124 -0.186
RESID 44 (V): C 173.781 173.781 176.483 -2.702
RESID 44 (V): CA 61.374 61.374 63.126 -1.752
RESID 44 (V): CB 32.050 32.050 31.526 0.524
RESID 44 (V): H 8.584 8.584 8.501 0.083
RESID 45 (P): N 116.921 116.921 117.587 -0.666
RESID 45 (P): HA 4.329 4.329 4.588 -0.259
RESID 45 (P): C 177.782 177.782 176.494 1.288
RESID 45 (P): CA 63.158 63.158 62.338 0.820
RESID 45 (P): CB 33.342 33.342 33.604 -0.262
RESID 45 (P): H 8.033 8.033 7.624 0.409
RESID 46 (D): N 125.229 125.229 121.492 3.737
RESID 46 (D): HA 4.220 4.220 5.083 -0.863
RESID 46 (D): C 177.904 177.904 173.928 3.976
RESID 46 (D): CA 58.082 58.082 49.818 8.264
RESID 46 (D): CB 40.505 40.505 41.382 -0.877
RESID 46 (D): H 8.856 8.856 7.610 1.246
RESID 47 (E): HA 4.140 4.140 4.592 -0.452
RESID 47 (E): C 179.690 179.690 175.369 4.321
RESID 47 (E): CA 59.409 59.409 56.027 3.382
RESID 47 (E): CB 28.722 28.722 31.066 -2.344
RESID 48 (M): N 115.509 115.509 116.249 -0.740
RESID 48 (M): HA 4.040 4.040 4.599 -0.559
RESID 48 (M): C 177.155 177.155 175.914 1.241
RESID 48 (M): CA 59.219 59.219 54.390 4.829
RESID 48 (M): CB 31.918 31.918 32.617 -0.700
RESID 48 (M): H 7.424 7.424 8.432 -1.008
RESID 49 (L): N 120.007 120.007 121.675 -1.668
RESID 49 (L): HA 3.883 3.883 4.225 -0.342
RESID 49 (L): C 179.486 179.486 175.844 3.642
RESID 49 (L): CA 57.948 57.948 55.855 2.093
RESID 49 (L): CB 40.524 40.524 41.956 -1.432
RESID 49 (L): H 7.509 7.509 7.959 -0.450
RESID 50 (D): N 118.443 118.443 112.799 5.644
RESID 50 (D): HA 4.331 4.331 4.796 -0.465
RESID 50 (D): C 178.881 178.881 174.215 4.666
RESID 50 (D): CA 57.361 57.361 51.214 6.147
RESID 50 (D): CB 40.975 40.975 43.710 -2.735
RESID 50 (D): H 8.412 8.412 7.453 0.959
RESID 51 (L): N 118.483 118.483 121.246 -2.763
RESID 51 (L): HA 3.986 3.986 4.270 -0.284
RESID 51 (L): C 178.678 178.678 176.684 1.994
RESID 51 (L): CA 58.075 58.075 55.482 2.593
RESID 51 (L): CB 42.422 42.422 42.218 0.204
RESID 51 (L): H 6.918 6.918 8.176 -1.258
RESID 52 (L): HA 3.876 3.876 4.227 -0.351
RESID 52 (L): C 180.304 180.304 176.307 3.997
RESID 52 (L): CA 58.043 58.043 56.264 1.779
RESID 52 (L): CB 40.890 40.890 42.285 -1.395
RESID 53 (N): N 117.281 117.281 114.139 3.142
RESID 53 (N): HA 4.434 4.434 4.497 -0.063
RESID 53 (N): C 177.479 177.479 175.967 1.512
RESID 53 (N): CA 55.288 55.288 53.917 1.371
RESID 53 (N): CB 37.923 37.923 38.302 -0.379
RESID 53 (N): H 8.103 8.103 8.003 0.100
RESID 54 (K): N 118.878 118.878 120.848 -1.970
RESID 54 (K): HA 4.198 4.198 4.123 0.075
RESID 54 (K): C 177.907 177.907 177.841 0.066
RESID 54 (K): CA 57.932 57.932 59.004 -1.072
RESID 54 (K): CB 32.590 32.590 32.069 0.521
RESID 54 (K): H 7.549 7.549 7.221 0.328
RESID 55 (L): N 120.666 120.666 119.463 1.203
RESID 55 (L): HA 4.496 4.496 4.353 0.143
RESID 55 (L): C 176.584 176.584 178.293 -1.709
RESID 55 (L): CA 53.840 53.840 57.119 -3.279
RESID 55 (L): H 7.461 7.461 7.604 -0.143
RESID 56 (A): N 124.628 124.628 124.252 0.376
RESID 56 (A): HA 4.374 4.374 4.318 0.056
RESID 56 (A): C 177.003 177.003 180.042 -3.039
RESID 56 (A): CA 52.737 52.737 55.271 -2.534
RESID 56 (A): CB 18.967 18.967 18.317 0.650
RESID 56 (A): H 7.630 7.630 7.695 -0.065
RESID 57 (L): N 119.043 119.043 117.724 1.319
RESID 57 (L): HA 4.348 4.348 4.209 0.139
RESID 57 (L): C 175.812 175.812 179.579 -3.767
RESID 57 (L): CA 55.147 55.147 55.348 -0.201
RESID 57 (L): CB 42.248 42.248 40.980 1.268
RESID 57 (L): H 7.573 7.573 8.148 -0.575
RESID 58 (E): N 120.784 120.784 119.910 0.874
RESID 58 (E): HA 4.431 4.431 4.148 0.283
RESID 58 (E): C 176.211 176.211 178.836 -2.625
RESID 58 (E): CA 55.288 55.288 58.508 -3.220
RESID 58 (E): CB 30.453 30.453 29.206 1.247
RESID 58 (E): H 8.292 8.292 8.288 0.004
RESID 59 (L): N 124.198 124.198 119.123 5.075
RESID 59 (L): HA 4.440 4.440 4.076 0.364
RESID 59 (L): C 176.758 176.758 178.486 -1.728
RESID 59 (L): CA 55.124 55.124 55.718 -0.594
RESID 59 (L): CB 42.304 42.304 40.919 1.385
RESID 59 (L): H 8.569 8.569 7.627 0.942
RESID 60 (V): N 122.364 122.364 122.177 0.187
RESID 60 (V): HA 4.429 4.429 4.003 0.426
RESID 60 (V): C 174.215 174.215 177.964 -3.749
RESID 60 (V): CA 59.799 59.799 65.402 -5.603
RESID 60 (V): CB 32.682 32.682 32.102 0.580
RESID 60 (V): H 8.087 8.087 7.722 0.365
RESID 61 (P): N 119.284 119.284 120.026 -0.742
RESID 61 (P): HA 4.414 4.414 4.142 0.272
RESID 61 (P): C 178.983 178.983 178.456 0.527
RESID 61 (P): CA 63.324 63.324 66.289 -2.965
RESID 61 (P): CB 32.053 32.053 30.993 1.060
RESID 61 (P): H 8.786 8.786 8.373 0.413
RESID 62 (R): N 126.605 126.605 119.915 6.690
RESID 62 (R): HA 4.151 4.151 4.070 0.081
RESID 62 (R): C 181.116 181.116 177.682 3.434
RESID 62 (R): CA 57.397 57.397 58.035 -0.638
RESID 62 (R): H 7.951 7.951 7.629 0.322
RESID 63 (I): N 124.898 124.898 121.694 3.204
RESID 63 (I): HA 3.746 3.746 3.907 -0.161
RESID 63 (I): C 178.549 178.549 177.192 1.357
RESID 63 (I): CA 62.724 62.724 61.526 1.198
RESID 63 (I): CB 36.600 36.600 36.557 0.042
RESID 63 (I): H 7.531 7.531 7.300 0.231
RESID 64 (W): N 122.035 122.035 121.916 0.119
RESID 64 (W): HA 3.448 3.448 3.549 -0.101
RESID 64 (W): C 178.053 178.053 177.576 0.477
RESID 64 (W): CA 60.765 60.765 61.534 -0.769
RESID 64 (W): CB 28.512 28.512 29.192 -0.680
RESID 64 (W): H 8.719 8.719 8.103 0.616
RESID 65 (A): N 119.840 119.840 119.638 0.202
RESID 65 (A): HA 3.586 3.586 3.811 -0.225
RESID 65 (A): C 180.275 180.275 179.543 0.732
RESID 65 (A): CA 54.704 54.704 54.945 -0.241
RESID 65 (A): CB 18.102 18.102 17.908 0.194
RESID 65 (A): H 8.518 8.518 8.333 0.185
RESID 66 (S): N 111.793 111.793 114.145 -2.352
RESID 66 (S): HA 4.156 4.156 4.183 -0.027
RESID 66 (S): C 175.194 175.194 175.549 -0.355
RESID 66 (S): CA 60.077 60.077 60.597 -0.520
RESID 66 (S): CB 63.332 63.332 62.977 0.355
RESID 66 (S): H 7.435 7.435 7.709 -0.274
RESID 67 (A): N 123.331 123.331 122.993 0.338
RESID 67 (A): HA 4.158 4.158 4.280 -0.122
RESID 67 (A): C 177.940 177.940 179.139 -1.199
RESID 67 (A): CA 53.136 53.136 53.863 -0.727
RESID 67 (A): CB 19.077 19.077 19.257 -0.180
RESID 67 (A): H 7.367 7.367 7.035 0.332
RESID 68 (N): N 116.184 116.184 115.693 0.491
RESID 68 (N): HA 4.393 4.393 4.219 0.174
RESID 68 (N): C 175.253 175.253 175.932 -0.679
RESID 68 (N): CA 53.533 53.533 55.023 -1.490
RESID 68 (N): CB 38.521 38.521 38.271 0.250
RESID 68 (N): H 7.561 7.561 8.011 -0.450
RESID 69 (A): N 123.512 123.512 119.982 3.530
RESID 69 (A): HA 4.110 4.110 4.261 -0.151
RESID 69 (A): C 177.945 177.945 177.351 0.594
RESID 69 (A): CA 53.558 53.558 53.094 0.464
RESID 69 (A): CB 18.899 18.899 18.508 0.391
RESID 69 (A): H 7.717 7.717 7.408 0.309
RESID 70 (D): N 118.059 118.059 117.288 0.771
RESID 70 (D): HA 4.594 4.594 4.660 -0.066
RESID 70 (D): C 176.717 176.717 176.598 0.119
RESID 70 (D): CA 54.541 54.541 54.039 0.502
RESID 70 (D): CB 41.151 41.151 41.808 -0.657
RESID 70 (D): H 8.083 8.083 7.744 0.339
RESID 71 (G): N 108.461 108.461 107.624 0.837
RESID 71 (G): C 174.205 174.205 175.497 -1.292
RESID 71 (G): CA 45.419 45.419 45.339 0.080
RESID 71 (G): H 7.943 7.943 7.382 0.561
RESID 72 (E): N 120.519 120.519 120.198 0.321
RESID 72 (E): HA 4.296 4.296 4.162 0.134
RESID 72 (E): C 176.563 176.563 175.817 0.746
RESID 72 (E): CA 56.432 56.432 56.578 -0.146
RESID 72 (E): CB 30.443 30.443 28.939 1.504
RESID 72 (E): H 8.131 8.131 7.751 0.380
RESID 73 (A): N 125.291 125.291 120.019 5.272
RESID 73 (A): HA 4.297 4.297 4.485 -0.188
RESID 73 (A): C 177.768 177.768 176.722 1.046
RESID 73 (A): CA 52.609 52.609 52.125 0.484
RESID 73 (A): CB 19.015 19.015 18.536 0.479
RESID 73 (A): H 8.251 8.251 8.018 0.233
RESID 74 (Q): N 119.622 119.622 116.560 3.062
RESID 74 (Q): HA 4.409 4.409 4.427 -0.018
RESID 74 (Q): C 176.325 176.325 174.835 1.490
RESID 74 (Q): CA 55.800 55.800 54.332 1.468
RESID 74 (Q): CB 29.411 29.411 30.144 -0.733
RESID 74 (Q): H 8.353 8.353 7.115 1.238
RESID 75 (T): N 115.042 115.042 114.066 0.976
RESID 75 (T): HA 4.411 4.411 4.134 0.277
RESID 75 (T): C 174.499 174.499 174.295 0.204
RESID 75 (T): CA 61.662 61.662 63.301 -1.639
RESID 75 (T): CB 69.929 69.929 68.612 1.317
RESID 75 (T): H 8.203 8.203 8.512 -0.309
RESID 76 (S): N 117.951 117.951 112.474 5.477
RESID 76 (S): HA 4.471 4.471 4.782 -0.311
RESID 76 (S): C 174.494 174.494 175.363 -0.869
RESID 76 (S): CA 58.361 58.361 58.090 0.272
RESID 76 (S): CB 63.915 63.915 64.170 -0.255
RESID 76 (S): H 8.351 8.351 8.037 0.314
RESID 77 (Q): N 122.561 122.561 121.012 1.549
RESID 77 (Q): HA 4.405 4.405 4.302 0.103
RESID 77 (Q): C 175.964 175.964 175.152 0.812
RESID 77 (Q): CA 55.818 55.818 57.499 -1.681
RESID 77 (Q): CB 29.414 29.414 29.265 0.149
RESID 77 (Q): H 8.451 8.451 8.447 0.004
RESID 78 (S): N 116.941 116.941 109.362 7.579
RESID 78 (S): HA 4.471 4.471 4.826 -0.355
RESID 78 (S): C 174.388 174.388 172.842 1.546
RESID 78 (S): CA 58.309 58.309 57.006 1.303
RESID 78 (S): CB 64.014 64.014 65.938 -1.923
RESID 78 (S): H 8.362 8.362 7.473 0.889
RESID 79 (D): N 122.491 122.491 120.439 2.052
RESID 79 (D): HA 4.632 4.632 4.937 -0.305
RESID 79 (D): C 176.035 176.035 174.467 1.568
RESID 79 (D): CA 54.279 54.279 53.649 0.630
RESID 79 (D): CB 41.061 41.061 42.561 -1.500
RESID 79 (D): H 8.372 8.372 8.927 -0.555
RESID 80 (A): N 123.649 123.649 120.999 2.650
RESID 80 (A): HA 4.299 4.299 4.723 -0.424
RESID 80 (A): C 177.238 177.238 175.135 2.103
RESID 80 (A): CA 52.541 52.541 51.265 1.276
RESID 80 (A): CB 19.484 19.484 21.075 -1.591
RESID 80 (A): H 8.141 8.141 7.514 0.627
RESID 81 (E): N 119.246 119.246 116.276 2.970
RESID 81 (E): HA 4.383 4.383 4.438 -0.055
RESID 81 (E): C 176.912 176.912 175.722 1.190
RESID 81 (E): CA 56.000 56.000 56.300 -0.300
RESID 81 (E): CB 31.218 31.218 30.781 0.437
RESID 81 (E): H 8.313 8.313 8.396 -0.083
RESID 82 (G): N 109.355 109.355 108.493 0.862
RESID 82 (G): C 175.179 175.179 174.708 0.471
RESID 82 (G): CA 45.641 45.641 45.536 0.105
RESID 82 (G): H 8.424 8.424 8.187 0.237
RESID 83 (T): N 114.452 114.452 112.731 1.721
RESID 83 (T): HA 4.066 4.066 4.501 -0.435
RESID 83 (T): C 176.124 176.124 174.069 2.055
RESID 83 (T): CA 63.998 63.998 62.587 1.411
RESID 83 (T): CB 69.002 69.002 69.820 -0.818
RESID 83 (T): H 8.272 8.272 8.013 0.259
RESID 84 (E): N 122.854 122.854 119.714 3.140
RESID 84 (E): HA 3.920 3.920 4.460 -0.540
RESID 84 (E): C 177.003 177.003 176.305 0.698
RESID 84 (E): CA 58.507 58.507 56.576 1.931
RESID 84 (E): CB 28.843 28.843 30.507 -1.664
RESID 84 (E): H 8.680 8.680 8.098 0.582
RESID 85 (A): N 121.628 121.628 123.895 -2.267
RESID 85 (A): HA 3.972 3.972 4.171 -0.199
RESID 85 (A): C 179.960 179.960 179.164 0.796
RESID 85 (A): CA 54.795 54.795 54.486 0.309
RESID 85 (A): CB 18.426 18.426 18.442 -0.016
RESID 85 (A): H 7.790 7.790 8.131 -0.341
RESID 86 (V): N 118.470 118.470 117.596 0.874
RESID 86 (V): HA 3.707 3.707 3.831 -0.124
RESID 86 (V): C 177.659 177.659 175.947 1.712
RESID 86 (V): CA 65.410 65.410 64.168 1.242
RESID 86 (V): CB 31.753 31.753 31.651 0.102
RESID 86 (V): H 7.721 7.721 8.064 -0.343
RESID 87 (A): N 122.747 122.747 118.933 3.814
RESID 87 (A): HA 3.999 3.999 4.445 -0.446
RESID 87 (A): C 179.414 179.414 177.399 2.015
RESID 87 (A): CA 55.075 55.075 53.455 1.620
RESID 87 (A): CB 18.109 18.109 18.891 -0.782
RESID 87 (A): H 7.864 7.864 7.442 0.422
RESID 88 (R): N 116.481 116.481 116.289 0.192
RESID 88 (R): HA 4.022 4.022 4.533 -0.511
RESID 88 (R): C 178.564 178.564 177.337 1.227
RESID 88 (R): CA 58.902 58.902 56.287 2.615
RESID 88 (R): CB 30.143 30.143 30.092 0.051
RESID 88 (R): H 8.294 8.294 7.597 0.697
RESID 89 (A): N 121.255 121.255 122.596 -1.341
RESID 89 (A): HA 4.159 4.159 4.260 -0.101
RESID 89 (A): C 179.693 179.693 178.235 1.458
RESID 89 (A): CA 54.490 54.490 53.882 0.608
RESID 89 (A): CB 18.279 18.279 18.492 -0.213
RESID 89 (A): H 7.863 7.863 8.281 -0.418
RESID 90 (R): N 116.570 116.570 114.131 2.439
RESID 90 (R): HA 4.152 4.152 4.437 -0.285
RESID 90 (R): C 178.476 178.476 175.229 3.247
RESID 90 (R): CA 58.249 58.249 56.952 1.297
RESID 90 (R): CB 29.557 29.557 31.821 -2.264
RESID 90 (R): H 7.869 7.869 8.008 -0.139
RESID 91 (L): N 118.295 118.295 117.921 0.374
RESID 91 (L): HA 4.213 4.213 4.676 -0.463
RESID 91 (L): C 179.399 179.399 176.560 2.839
RESID 91 (L): CA 57.384 57.384 54.226 3.158
RESID 91 (L): CB 42.139 42.139 41.477 0.662
RESID 91 (L): H 8.051 8.051 7.851 0.200
RESID 92 (A): N 120.491 120.491 123.241 -2.750
RESID 92 (A): HA 4.088 4.088 4.141 -0.053
RESID 92 (A): C 178.190 178.190 177.804 0.386
RESID 92 (A): CA 54.269 54.269 54.034 0.235
RESID 92 (A): CB 18.855 18.855 18.503 0.352
RESID 92 (A): H 7.931 7.931 7.780 0.151
RESID 93 (R): N 114.593 114.593 116.686 -2.093
RESID 93 (R): HA 4.304 4.304 4.419 -0.115
RESID 93 (R): CA 56.024 56.024 55.211 0.813
RESID 93 (R): CB 30.506 30.506 30.758 -0.252
RESID 93 (R): H 7.448 7.448 7.742 -0.294
RESID 94 (M): N 118.509 118.509 120.455 -1.946
RESID 94 (M): HA 4.553 4.553 4.396 0.157
RESID 94 (M): C 176.559 176.559 175.596 0.963
RESID 94 (M): CA 55.393 55.393 56.157 -0.764
RESID 94 (M): CB 34.235 34.235 33.487 0.748
RESID 94 (M): H 7.392 7.392 7.623 -0.231
RESID 95 (T): N 114.581 114.581 120.732 -6.151
RESID 95 (T): HA 4.539 4.539 4.440 0.099
RESID 95 (T): C 173.772 173.772 173.990 -0.218
RESID 95 (T): CA 60.392 60.392 61.331 -0.939
RESID 95 (T): CB 68.067 68.067 68.970 -0.903
RESID 95 (T): H 8.707 8.707 8.332 0.375
RESID 96 (P): HA 4.588 4.588 4.344 0.244
RESID 96 (P): CA 66.116 66.116 64.606 1.510
RESID 96 (P): CB 32.251 32.251 32.048 0.203
RESID 97 (L): N 117.653 117.653 114.940 2.713
RESID 97 (L): HA 4.179 4.179 4.627 -0.448
RESID 97 (L): C 178.696 178.696 177.051 1.645
RESID 97 (L): CA 58.228 58.228 55.564 2.664
RESID 97 (L): CB 42.118 42.118 43.094 -0.976
RESID 97 (L): H 8.446 8.446 7.540 0.906
RESID 98 (S): N 115.237 115.237 117.284 -2.047
RESID 98 (S): HA 4.063 4.063 4.226 -0.163
RESID 98 (S): C 177.476 177.476 176.383 1.093
RESID 98 (S): CA 62.594 62.594 61.668 0.926
RESID 98 (S): CB 62.761 62.761 62.881 -0.120
RESID 98 (S): H 7.606 7.606 7.750 -0.144
RESID 100 (Q): N 116.092 116.092 117.454 -1.362
RESID 100 (Q): HA 3.894 3.894 4.080 -0.186
RESID 100 (Q): C 177.312 177.312 177.790 -0.478
RESID 100 (Q): CA 59.961 59.961 57.825 2.136
RESID 100 (Q): CB 30.287 30.287 28.145 2.143
RESID 100 (Q): H 8.114 8.114 7.855 0.259
RESID 101 (A): N 119.600 119.600 123.096 -3.496
RESID 101 (A): HA 3.717 3.717 4.062 -0.345
RESID 101 (A): C 179.839 179.839 179.199 0.640
RESID 101 (A): CA 56.245 56.245 54.586 1.659
RESID 101 (A): CB 19.015 19.015 18.405 0.610
RESID 101 (A): H 8.219 8.219 7.700 0.519
RESID 102 (L): N 118.335 118.335 119.852 -1.517
RESID 102 (L): HA 3.992 3.992 4.101 -0.109
RESID 102 (L): C 177.775 177.775 178.453 -0.678
RESID 102 (L): CA 58.090 58.090 57.225 0.865
RESID 102 (L): CB 41.880 41.880 42.043 -0.163
RESID 102 (L): H 8.467 8.467 7.864 0.603
RESID 103 (L): N 116.545 116.545 117.979 -1.434
RESID 103 (L): HA 4.022 4.022 3.999 0.023
RESID 103 (L): C 180.134 180.134 177.747 2.387
RESID 103 (L): CA 58.211 58.211 57.009 1.202
RESID 103 (L): CB 42.174 42.174 41.577 0.597
RESID 103 (L): H 8.661 8.661 7.272 1.389
RESID 104 (L): N 117.610 117.610 115.442 2.168
RESID 104 (L): HA 3.895 3.895 4.318 -0.423
RESID 104 (L): C 177.169 177.169 176.756 0.413
RESID 104 (L): CA 57.934 57.934 55.850 2.084
RESID 104 (L): CB 42.610 42.610 41.988 0.622
RESID 104 (L): H 9.043 9.043 7.192 1.851
RESID 105 (T): N 105.604 105.604 106.792 -1.188
RESID 105 (T): HA 4.932 4.932 4.518 0.414
RESID 105 (T): C 176.239 176.239 174.790 1.449
RESID 105 (T): CA 61.398 61.398 62.038 -0.640
RESID 105 (T): CB 69.252 69.252 69.830 -0.578
RESID 105 (T): H 7.253 7.253 7.403 -0.150
RESID 106 (A): N 124.411 124.411 122.922 1.489
RESID 106 (A): HA 4.268 4.268 4.595 -0.327
RESID 106 (A): C 177.922 177.922 177.250 0.672
RESID 106 (A): CA 54.531 54.531 53.257 1.274
RESID 106 (A): CB 18.565 18.565 19.802 -1.237
RESID 106 (A): H 8.555 8.555 8.229 0.326
RESID 107 (M): N 114.098 114.098 116.222 -2.124
RESID 107 (M): HA 4.277 4.277 4.473 -0.196
RESID 107 (M): C 177.201 177.201 175.702 1.499
RESID 107 (M): CA 58.804 58.804 55.996 2.808
RESID 107 (M): CB 34.074 34.074 33.748 0.326
RESID 107 (M): H 7.167 7.167 7.620 -0.453
RESID 108 (E): N 112.646 112.646 118.496 -5.850
RESID 108 (E): HA 3.882 3.882 4.079 -0.197
RESID 108 (E): C 177.508 177.508 176.260 1.248
RESID 108 (E): CA 56.268 56.268 55.877 0.391
RESID 108 (E): CB 30.219 30.219 30.289 -0.070
RESID 108 (E): H 8.292 8.292 7.923 0.369
RESID 109 (G): N 104.766 104.766 108.726 -3.960
RESID 109 (G): CA 46.196 46.196 46.014 0.182
RESID 109 (G): H 6.709 6.709 8.240 -1.531
RESID 110 (F): N 119.474 119.474 119.106 0.368
RESID 110 (F): HA 4.531 4.531 4.429 0.102
RESID 110 (F): C 176.324 176.324 176.372 -0.048
RESID 110 (F): CA 59.275 59.275 56.329 2.946
RESID 110 (F): CB 38.296 38.296 38.877 -0.581
RESID 110 (F): H 8.304 8.304 7.316 0.988
RESID 111 (S): N 118.645 118.645 117.223 1.422
RESID 111 (S): HA 4.524 4.524 4.614 -0.090
RESID 111 (S): CA 55.986 55.986 56.105 -0.119
RESID 111 (S): CB 62.544 62.544 63.793 -1.249
RESID 111 (S): H 9.382 9.382 8.379 1.003
RESID 112 (P): HA 3.998 3.998 4.269 -0.271
RESID 112 (P): CA 66.492 66.492 64.923 1.569
RESID 112 (P): CB 31.558 31.558 31.748 -0.191
RESID 113 (E): N 115.662 115.662 116.785 -1.123
RESID 113 (E): HA 4.083 4.083 4.121 -0.038
RESID 113 (E): C 179.203 179.203 178.475 0.728
RESID 113 (E): CA 59.923 59.923 58.929 0.994
RESID 113 (E): CB 28.823 28.823 29.415 -0.592
RESID 113 (E): H 8.779 8.779 7.732 1.047
RESID 114 (D): N 123.512 123.512 120.107 3.405
RESID 114 (D): HA 4.423 4.423 4.604 -0.181
RESID 114 (D): CA 56.877 56.877 56.857 0.020
RESID 114 (D): CB 40.109 40.109 40.706 -0.597
RESID 114 (D): H 7.846 7.846 8.063 -0.217
RESID 115 (A): N 121.791 121.791 122.266 -0.475
RESID 115 (A): HA 3.646 3.646 4.097 -0.451
RESID 115 (A): C 178.162 178.162 178.892 -0.730
RESID 115 (A): CA 55.078 55.078 54.753 0.325
RESID 115 (A): CB 17.851 17.851 18.528 -0.677
RESID 115 (A): H 8.922 8.922 7.727 1.195
RESID 116 (A): N 120.275 120.275 120.215 0.060
RESID 116 (A): HA 3.610 3.610 4.111 -0.501
RESID 116 (A): C 179.685 179.685 178.770 0.915
RESID 116 (A): CA 55.636 55.636 54.563 1.073
RESID 116 (A): CB 18.007 18.007 18.747 -0.740
RESID 116 (A): H 8.399 8.399 7.787 0.612
RESID 117 (Y): N 118.295 118.295 119.546 -1.251
RESID 117 (Y): HA 4.186 4.186 4.292 -0.106
RESID 117 (Y): C 177.179 177.179 176.615 0.564
RESID 117 (Y): CA 59.929 59.929 60.850 -0.921
RESID 117 (Y): CB 37.733 37.733 39.061 -1.328
RESID 117 (Y): H 7.168 7.168 7.694 -0.526
RESID 118 (L): N 117.458 117.458 117.146 0.312
RESID 118 (L): HA 3.589 3.589 4.194 -0.605
RESID 118 (L): C 178.388 178.388 176.516 1.872
RESID 118 (L): CA 57.680 57.680 55.329 2.351
RESID 118 (L): CB 42.281 42.281 42.465 -0.184
RESID 118 (L): H 7.595 7.595 7.548 0.047
RESID 119 (I): N 111.908 111.908 111.696 0.212
RESID 119 (I): HA 4.159 4.159 4.405 -0.246
RESID 119 (I): C 174.157 174.157 175.307 -1.150
RESID 119 (I): CA 61.204 61.204 60.539 0.665
RESID 119 (I): CB 38.122 38.122 39.661 -1.539
RESID 119 (I): H 7.964 7.964 7.203 0.761
RESID 120 (E): N 118.108 118.108 118.894 -0.786
RESID 120 (E): HA 3.791 3.791 3.990 -0.199
RESID 120 (E): C 175.575 175.575 175.044 0.531
RESID 120 (E): CA 57.315 57.315 57.506 -0.191
RESID 120 (E): CB 26.716 26.716 27.053 -0.337
RESID 120 (E): H 7.710 7.710 8.291 -0.581
RESID 121 (V): N 110.769 110.769 113.892 -3.123
RESID 121 (V): HA 4.674 4.674 4.510 0.164
RESID 121 (V): C 174.543 174.543 174.490 0.053
RESID 121 (V): CA 58.523 58.523 59.572 -1.050
RESID 121 (V): CB 34.907 34.907 33.975 0.932
RESID 121 (V): H 7.638 7.638 7.949 -0.311
RESID 122 (D): N 118.514 118.514 119.462 -0.948
RESID 122 (D): HA 4.715 4.715 4.816 -0.101
RESID 122 (D): C 178.242 178.242 177.286 0.956
RESID 122 (D): CA 54.115 54.115 54.221 -0.106
RESID 122 (D): CB 42.831 42.831 42.911 -0.080
RESID 122 (D): H 8.439 8.439 8.480 -0.041
RESID 123 (T): N 118.509 118.509 118.471 0.038
RESID 123 (T): HA 3.587 3.587 4.028 -0.441
RESID 123 (T): C 176.517 176.517 176.278 0.239
RESID 123 (T): CA 67.116 67.116 66.180 0.936
RESID 123 (T): CB 68.163 68.163 68.923 -0.760
RESID 123 (T): H 8.475 8.475 8.541 -0.066
RESID 124 (S): N 115.600 115.600 115.616 -0.016
RESID 124 (S): HA 4.191 4.191 4.434 -0.243
RESID 124 (S): C 176.250 176.250 175.895 0.355
RESID 124 (S): CA 61.223 61.223 60.186 1.037
RESID 124 (S): CB 62.415 62.415 62.837 -0.421
RESID 124 (S): H 8.469 8.469 8.608 -0.139
RESID 125 (E): N 122.460 122.460 121.663 0.797
RESID 125 (E): HA 4.258 4.258 4.121 0.137
RESID 125 (E): C 178.344 178.344 178.934 -0.590
RESID 125 (E): CA 58.119 58.119 59.022 -0.903
RESID 125 (E): CB 29.569 29.569 29.401 0.168
RESID 125 (E): H 7.658 7.658 7.575 0.083
RESID 126 (V): N 119.223 119.223 119.648 -0.425
RESID 126 (V): HA 3.328 3.328 3.630 -0.302
RESID 126 (V): C 177.025 177.025 177.872 -0.847
RESID 126 (V): CA 67.909 67.909 66.997 0.912
RESID 126 (V): CB 31.310 31.310 31.349 -0.039
RESID 126 (V): H 7.615 7.615 7.577 0.038
RESID 127 (E): N 116.926 116.926 119.072 -2.146
RESID 127 (E): HA 4.002 4.002 3.929 0.073
RESID 127 (E): C 179.487 179.487 179.091 0.396
RESID 127 (E): CA 59.853 59.853 60.125 -0.272
RESID 127 (E): CB 29.248 29.248 29.303 -0.055
RESID 127 (E): H 7.890 7.890 7.745 0.145
RESID 128 (T): N 116.864 116.864 116.738 0.126
RESID 128 (T): HA 3.939 3.939 4.160 -0.221
RESID 128 (T): C 176.124 176.124 176.734 -0.610
RESID 128 (T): CA 66.483 66.483 66.601 -0.118
RESID 128 (T): CB 68.625 68.625 68.644 -0.019
RESID 128 (T): H 7.698 7.698 7.555 0.143
RESID 129 (L): N 122.842 122.842 121.840 1.002
RESID 129 (L): HA 4.022 4.022 4.100 -0.078
RESID 129 (L): CA 57.996 57.996 58.074 -0.078
RESID 129 (L): CB 42.173 42.173 41.841 0.332
RESID 129 (L): H 8.439 8.439 8.105 0.334
RESID 130 (V): N 119.665 119.665 113.800 5.865
RESID 130 (V): HA 3.473 3.473 3.893 -0.420
RESID 130 (V): C 177.491 177.491 177.450 0.041
RESID 130 (V): CA 67.591 67.591 65.792 1.799
RESID 130 (V): CB 31.490 31.490 31.465 0.025
RESID 130 (V): H 8.448 8.448 8.240 0.208
RESID 131 (T): N 116.355 116.355 118.175 -1.820
RESID 131 (T): HA 3.839 3.839 4.009 -0.170
RESID 131 (T): CA 67.282 67.282 67.655 -0.373
RESID 131 (T): CB 68.490 68.490 68.499 -0.009
RESID 131 (T): H 8.180 8.180 7.641 0.539
RESID 132 (E): N 121.882 121.882 120.606 1.276
RESID 132 (E): HA 4.086 4.086 4.050 0.036
RESID 132 (E): C 177.003 177.003 178.292 -1.289
RESID 132 (E): CA 59.452 59.452 58.842 0.610
RESID 132 (E): CB 29.247 29.247 29.415 -0.168
RESID 132 (E): H 8.317 8.317 8.114 0.203
RESID 133 (A): N 123.361 123.361 122.852 0.509
RESID 133 (A): HA 4.179 4.179 4.085 0.094
RESID 133 (A): C 180.131 180.131 179.484 0.647
RESID 133 (A): CA 55.354 55.354 55.151 0.202
RESID 133 (A): CB 19.886 19.886 18.669 1.217
RESID 133 (A): H 8.125 8.125 7.428 0.697
RESID 134 (L): N 116.750 116.750 116.400 0.350
RESID 134 (L): HA 3.998 3.998 4.159 -0.161
RESID 134 (L): C 179.663 179.663 178.605 1.058
RESID 134 (L): CA 57.583 57.583 57.639 -0.056
RESID 134 (L): CB 41.334 41.334 40.883 0.451
RESID 134 (L): H 8.497 8.497 8.018 0.479
RESID 135 (A): N 122.299 122.299 122.701 -0.402
RESID 135 (A): HA 4.207 4.207 4.084 0.123
RESID 135 (A): C 180.454 180.454 179.556 0.898
RESID 135 (A): CA 54.831 54.831 54.962 -0.131
RESID 135 (A): CB 17.922 17.922 18.374 -0.452
RESID 135 (A): H 8.027 8.027 7.684 0.343
RESID 136 (E): N 119.193 119.193 117.512 1.681
RESID 136 (E): HA 4.184 4.184 4.158 0.026
RESID 136 (E): C 179.003 179.003 178.633 0.370
RESID 136 (E): CA 58.546 58.546 58.314 0.232
RESID 136 (E): CB 29.330 29.330 29.227 0.102
RESID 136 (E): H 7.943 7.943 7.681 0.262
RESID 137 (I): N 119.392 119.392 120.623 -1.231
RESID 137 (I): HA 3.712 3.712 3.798 -0.086
RESID 137 (I): C 177.681 177.681 177.894 -0.213
RESID 137 (I): CA 64.879 64.879 63.203 1.676
RESID 137 (I): CB 37.929 37.929 37.635 0.294
RESID 137 (I): H 7.908 7.908 7.412 0.496
RESID 139 (K): N 119.181 119.181 118.785 0.396
RESID 139 (K): HA 4.028 4.028 4.122 -0.094
RESID 139 (K): C 178.523 178.523 177.294 1.229
RESID 139 (K): CA 58.839 58.839 58.365 0.474
RESID 139 (K): CB 32.704 32.704 33.057 -0.353
RESID 139 (K): H 7.849 7.849 7.761 0.088
RESID 140 (Q): N 118.425 118.425 112.384 6.041
RESID 140 (Q): HA 4.223 4.223 4.426 -0.203
RESID 140 (Q): C 176.396 176.396 175.914 0.482
RESID 140 (Q): CA 57.173 57.173 55.963 1.210
RESID 140 (Q): CB 29.214 29.214 30.183 -0.970
RESID 140 (Q): H 8.051 8.051 7.772 0.279
RESID 141 (T): N 114.618 114.618 113.192 1.426
RESID 141 (T): HA 4.102 4.102 3.806 0.296
RESID 141 (T): C 175.531 175.531 173.824 1.707
RESID 141 (T): CA 64.179 64.179 63.998 0.181
RESID 141 (T): CB 69.315 69.315 67.997 1.318
RESID 141 (T): H 8.129 8.129 8.567 -0.438
RESID 142 (R): N 121.998 121.998 117.062 4.936
RESID 142 (R): HA 4.210 4.210 4.578 -0.368
RESID 142 (R): C 176.918 176.918 175.450 1.468
RESID 142 (R): CA 57.224 57.224 54.848 2.376
RESID 142 (R): CB 30.317 30.317 31.646 -1.329
RESID 142 (R): H 8.087 8.087 8.125 -0.038
RESID 143 (A): N 122.684 122.684 123.468 -0.784
RESID 143 (A): HA 4.207 4.207 4.366 -0.159
RESID 143 (A): C 178.376 178.376 176.327 2.049
RESID 143 (A): CA 53.303 53.303 53.425 -0.122
RESID 143 (A): CB 18.612 18.612 19.891 -1.279
RESID 143 (A): H 7.923 7.923 8.060 -0.137
RESID 144 (L): N 119.264 119.264 115.633 3.631
RESID 144 (L): HA 4.234 4.234 4.738 -0.504
RESID 144 (L): C 177.683 177.683 175.407 2.276
RESID 144 (L): CA 55.597 55.597 54.865 0.731
RESID 144 (L): CB 42.169 42.169 43.043 -0.874
RESID 144 (L): H 7.876 7.876 8.681 -0.805
RESID 145 (E): N 119.841 119.841 118.876 0.965
RESID 145 (E): HA 4.213 4.213 4.535 -0.322
RESID 145 (E): C 176.378 176.378 174.150 2.228
RESID 145 (E): CA 56.713 56.713 56.244 0.469
RESID 145 (E): CB 30.119 30.119 33.245 -3.126
RESID 145 (E): H 8.010 8.010 7.956 0.054
RESID 146 (L): N 121.776 121.776 123.839 -2.063
RESID 146 (L): HA 4.297 4.297 4.785 -0.488
RESID 146 (L): C 176.918 176.918 174.653 2.265
RESID 146 (L): CA 55.151 55.151 54.787 0.364
RESID 146 (L): CB 42.301 42.301 44.950 -2.649
RESID 146 (L): H 7.962 7.962 8.328 -0.366
RESID 147 (V): N 121.369 121.369 118.932 2.437
RESID 147 (V): HA 4.353 4.353 4.657 -0.304
RESID 147 (V): C 174.160 174.160 174.479 -0.319
RESID 147 (V): CA 59.838 59.838 58.710 1.128
RESID 147 (V): CB 32.598 32.598 33.192 -0.594
RESID 147 (V): H 7.815 7.815 8.266 -0.451
RESID 148 (P): HA 4.376 4.376 4.529 -0.153
RESID 148 (P): CA 63.103 63.103 63.500 -0.397
RESID 148 (P): CB 32.014 32.014 32.073 -0.059
RESID 149 (R): N 121.846 121.846 120.110 1.736
RESID 149 (R): HA 4.378 4.378 4.524 -0.146
RESID 149 (R): C 176.995 176.995 174.981 2.014
RESID 149 (R): CA 56.347 56.347 55.456 0.891
RESID 149 (R): CB 30.784 30.784 32.340 -1.556
RESID 149 (R): H 8.445 8.445 7.699 0.746
RESID 150 (G): N 109.882 109.882 109.494 0.388
RESID 150 (G): C 174.014 174.014 172.991 1.023
RESID 150 (G): CA 45.088 45.088 44.977 0.111
RESID 150 (G): H 8.439 8.439 8.225 0.214
RESID 151 (S): N 115.455 115.455 113.746 1.709
RESID 151 (S): HA 4.454 4.454 5.098 -0.644
RESID 151 (S): C 174.617 174.617 172.774 1.843
RESID 151 (S): CA 58.269 58.269 57.727 0.542
RESID 151 (S): CB 63.863 63.863 64.623 -0.760
RESID 151 (S): H 8.149 8.149 8.833 -0.684
RESID 152 (H): N 121.149 121.149 120.215 0.934
RESID 152 (H): HA 4.065 4.065 4.927 -0.862
RESID 152 (H): C 175.965 175.965 173.383 2.582
RESID 152 (H): CA 62.285 62.285 55.779 6.506
RESID 152 (H): CB 32.655 32.655 31.733 0.922
RESID 152 (H): H 8.099 8.099 9.144 -1.045
RESID 153 (H): N 123.763 123.763 119.695 4.068
RESID 153 (H): HA 4.524 4.524 4.496 0.028
RESID 153 (H): C 176.028 176.028 172.913 3.115
RESID 153 (H): CA 56.388 56.388 55.039 1.349
RESID 153 (H): CB 30.514 30.514 32.717 -2.203
RESID 153 (H): H 8.348 8.348 7.852 0.496
N HA C CA CB H
RESID 4 (L): 5.501 0.486 ----- -3.692 ----- -0.443
RESID 5 (P): 0.631 0.029 1.891 -0.596 0.672 -0.002
RESID 6 (G): 4.365 -0.366 -0.431 0.688 -1.455 0.544
RESID 7 (N): 1.268 -0.375 -1.745 -0.213 -0.078 0.314
RESID 8 (K): 0.483 -0.288 0.651 -4.060 2.480 0.164
RESID 9 (D): ----- 0.107 1.144 -0.665 0.921 -----
RESID 10 (K): 6.910 -0.639 0.738 1.763 -2.216 0.698
RESID 11 (K): -0.185 -0.116 0.475 -3.206 1.523 0.972
RESID 12 (A): ----- 0.128 -0.707 -1.207 1.175 -----
RESID 13 (S): 1.655 0.524 -1.208 -2.990 1.426 0.933
RESID 14 (L): 4.336 0.423 1.199 1.053 0.319 0.471
RESID 15 (K): 5.198 0.016 -1.916 -1.814 -0.709 -0.006
RESID 16 (K): 4.223 -0.484 -1.133 -1.138 1.082 -0.119
RESID 17 (S): 10.147 -0.455 -3.124 -0.638 0.901 1.119
RESID 18 (P): -8.257 0.142 0.083 -1.876 ----- 0.542
RESID 19 (A): 0.321 0.027 -1.168 -2.109 0.726 0.588
RESID 20 (K): 3.102 -0.152 0.682 -0.611 0.117 0.131
RESID 21 (V): 6.110 -0.519 0.887 -0.970 -0.531 0.139
RESID 22 (Q): 10.453 -0.543 -0.999 0.690 -1.256 0.841
RESID 23 (S): 0.378 0.019 1.750 -0.257 ----- 0.286
RESID 24 (K): 3.752 -0.604 0.816 2.204 -0.599 1.055
RESID 25 (D): -7.018 0.004 -1.014 -1.607 0.149 -0.586
RESID 26 (R): 0.016 0.025 -2.044 -1.903 0.479 0.160
RESID 27 (D): 0.644 0.350 -0.796 -1.512 0.543 0.405
RESID 28 (M): 4.199 0.094 1.037 -0.315 ----- 0.465
RESID 29 (G): -2.693 -0.117 -1.355 -0.361 -1.645 0.721
RESID 30 (A): 2.033 -0.225 0.517 1.177 -0.093 0.704
RESID 31 (A): -0.845 0.008 1.281 0.710 -0.465 -0.191
RESID 32 (L): -1.660 -0.080 -0.577 -1.478 -0.067 0.400
RESID 33 (R): -3.149 -0.351 1.956 2.562 0.324 0.738
RESID 34 (S): -1.215 -0.190 0.312 0.440 0.448 -0.170
RESID 35 (A): -0.460 -0.056 0.329 -1.497 -1.137 -0.143
RESID 36 (Y): -8.264 -0.608 -2.199 -3.199 0.559 -0.439
RESID 37 (Q): 2.420 0.111 -0.039 0.174 -0.137 -0.852
RESID 38 (K): -0.016 -0.286 1.786 1.242 -0.794 0.700
RESID 39 (T): 3.825 -0.636 -0.796 4.640 -1.188 -0.164
RESID 40 (I): -9.164 -0.056 0.102 -3.025 -1.472 -0.741
RESID 41 (E): 0.777 -0.454 1.414 -0.184 0.103 -1.123
RESID 42 (E): 0.948 -0.593 2.821 0.303 1.510 -0.781
RESID 43 (Q): ----- -0.247 0.288 -1.139 -0.023 -----
RESID 44 (V): 8.857 -0.186 -2.702 -1.752 0.524 0.083
RESID 45 (P): -0.666 -0.259 1.288 0.820 -0.262 0.409
RESID 46 (D): 3.737 -0.863 3.976 8.264 -0.877 1.246
RESID 47 (E): ----- -0.452 4.321 3.382 -2.344 -----
RESID 48 (M): -0.740 -0.559 1.241 4.829 -0.700 -1.008
RESID 49 (L): -1.668 -0.342 3.642 2.093 -1.432 -0.450
RESID 50 (D): 5.644 -0.465 4.666 6.147 -2.735 0.959
RESID 51 (L): -2.763 -0.284 1.994 2.593 0.204 -1.258
RESID 52 (L): ----- -0.351 3.997 1.779 -1.395 -----
RESID 53 (N): 3.142 -0.063 1.512 1.371 -0.379 0.100
RESID 54 (K): -1.970 0.075 0.066 -1.072 0.521 0.328
RESID 55 (L): 1.203 0.143 -1.709 -3.279 ----- -0.143
RESID 56 (A): 0.376 0.056 -3.039 -2.534 0.650 -0.065
RESID 57 (L): 1.319 0.139 -3.767 -0.201 1.268 -0.575
RESID 58 (E): 0.874 0.283 -2.625 -3.220 1.247 0.004
RESID 59 (L): 5.075 0.364 -1.728 -0.594 1.385 0.942
RESID 60 (V): 0.187 0.426 -3.749 -5.603 0.580 0.365
RESID 61 (P): -0.742 0.272 0.527 -2.965 1.060 0.413
RESID 62 (R): 6.690 0.081 3.434 -0.638 ----- 0.322
RESID 63 (I): 3.204 -0.161 1.357 1.198 0.042 0.231
RESID 64 (W): 0.119 -0.101 0.477 -0.769 -0.680 0.616
RESID 65 (A): 0.202 -0.225 0.732 -0.241 0.194 0.185
RESID 66 (S): -2.352 -0.027 -0.355 -0.520 0.355 -0.274
RESID 67 (A): 0.338 -0.122 -1.199 -0.727 -0.180 0.332
RESID 68 (N): 0.491 0.174 -0.679 -1.490 0.250 -0.450
RESID 69 (A): 3.530 -0.151 0.594 0.464 0.391 0.309
RESID 70 (D): 0.771 -0.066 0.119 0.502 -0.657 0.339
RESID 71 (G): 0.837 ----- -1.292 0.080 ----- 0.561
RESID 72 (E): 0.321 0.134 0.746 -0.146 1.504 0.380
RESID 73 (A): 5.272 -0.188 1.046 0.484 0.479 0.233
RESID 74 (Q): 3.062 -0.018 1.490 1.468 -0.733 1.238
RESID 75 (T): 0.976 0.277 0.204 -1.639 1.317 -0.309
RESID 76 (S): 5.477 -0.311 -0.869 0.272 -0.255 0.314
RESID 77 (Q): 1.549 0.103 0.812 -1.681 0.149 0.004
RESID 78 (S): 7.579 -0.355 1.546 1.303 -1.923 0.889
RESID 79 (D): 2.052 -0.305 1.568 0.630 -1.500 -0.555
RESID 80 (A): 2.650 -0.424 2.103 1.276 -1.591 0.627
RESID 81 (E): 2.970 -0.055 1.190 -0.300 0.437 -0.083
RESID 82 (G): 0.862 ----- 0.471 0.105 ----- 0.237
RESID 83 (T): 1.721 -0.435 2.055 1.411 -0.818 0.259
RESID 84 (E): 3.140 -0.540 0.698 1.931 -1.664 0.582
RESID 85 (A): -2.267 -0.199 0.796 0.309 -0.016 -0.341
RESID 86 (V): 0.874 -0.124 1.712 1.242 0.102 -0.343
RESID 87 (A): 3.814 -0.446 2.015 1.620 -0.782 0.422
RESID 88 (R): 0.192 -0.511 1.227 2.615 0.051 0.697
RESID 89 (A): -1.341 -0.101 1.458 0.608 -0.213 -0.418
RESID 90 (R): 2.439 -0.285 3.247 1.297 -2.264 -0.139
RESID 91 (L): 0.374 -0.463 2.839 3.158 0.662 0.200
RESID 92 (A): -2.750 -0.053 0.386 0.235 0.352 0.151
RESID 93 (R): -2.093 -0.115 ----- 0.813 -0.252 -0.294
RESID 94 (M): -1.946 0.157 0.963 -0.764 0.748 -0.231
RESID 95 (T): -6.151 0.099 -0.218 -0.939 -0.903 0.375
RESID 96 (P): ----- 0.244 ----- 1.510 0.203 -----
RESID 97 (L): 2.713 -0.448 1.645 2.664 -0.976 0.906
RESID 98 (S): -2.047 -0.163 1.093 0.926 -0.120 -0.144
RESID 100 (Q): -1.362 -0.186 -0.478 2.136 2.143 0.259
RESID 101 (A): -3.496 -0.345 0.640 1.659 0.610 0.519
RESID 102 (L): -1.517 -0.109 -0.678 0.865 -0.163 0.603
RESID 103 (L): -1.434 0.023 2.387 1.202 0.597 1.389
RESID 104 (L): 2.168 -0.423 0.413 2.084 0.622 1.851
RESID 105 (T): -1.188 0.414 1.449 -0.640 -0.578 -0.150
RESID 106 (A): 1.489 -0.327 0.672 1.274 -1.237 0.326
RESID 107 (M): -2.124 -0.196 1.499 2.808 0.326 -0.453
RESID 108 (E): -5.850 -0.197 1.248 0.391 -0.070 0.369
RESID 109 (G): -3.960 ----- ----- 0.182 ----- -1.531
RESID 110 (F): 0.368 0.102 -0.048 2.946 -0.581 0.988
RESID 111 (S): 1.422 -0.090 ----- -0.119 -1.249 1.003
RESID 112 (P): ----- -0.271 ----- 1.569 -0.191 -----
RESID 113 (E): -1.123 -0.038 0.728 0.994 -0.592 1.047
RESID 114 (D): 3.405 -0.181 ----- 0.020 -0.597 -0.217
RESID 115 (A): -0.475 -0.451 -0.730 0.325 -0.677 1.195
RESID 116 (A): 0.060 -0.501 0.915 1.073 -0.740 0.612
RESID 117 (Y): -1.251 -0.106 0.564 -0.921 -1.328 -0.526
RESID 118 (L): 0.312 -0.605 1.872 2.351 -0.184 0.047
RESID 119 (I): 0.212 -0.246 -1.150 0.665 -1.539 0.761
RESID 120 (E): -0.786 -0.199 0.531 -0.191 -0.337 -0.581
RESID 121 (V): -3.123 0.164 0.053 -1.050 0.932 -0.311
RESID 122 (D): -0.948 -0.101 0.956 -0.106 -0.080 -0.041
RESID 123 (T): 0.038 -0.441 0.239 0.936 -0.760 -0.066
RESID 124 (S): -0.016 -0.243 0.355 1.037 -0.421 -0.139
RESID 125 (E): 0.797 0.137 -0.590 -0.903 0.168 0.083
RESID 126 (V): -0.425 -0.302 -0.847 0.912 -0.039 0.038
RESID 127 (E): -2.146 0.073 0.396 -0.272 -0.055 0.145
RESID 128 (T): 0.126 -0.221 -0.610 -0.118 -0.019 0.143
RESID 129 (L): 1.002 -0.078 ----- -0.078 0.332 0.334
RESID 130 (V): 5.865 -0.420 0.041 1.799 0.025 0.208
RESID 131 (T): -1.820 -0.170 ----- -0.373 -0.009 0.539
RESID 132 (E): 1.276 0.036 -1.289 0.610 -0.168 0.203
RESID 133 (A): 0.509 0.094 0.647 0.202 1.217 0.697
RESID 134 (L): 0.350 -0.161 1.058 -0.056 0.451 0.479
RESID 135 (A): -0.402 0.123 0.898 -0.131 -0.452 0.343
RESID 136 (E): 1.681 0.026 0.370 0.232 0.102 0.262
RESID 137 (I): -1.231 -0.086 -0.213 1.676 0.294 0.496
RESID 139 (K): 0.396 -0.094 1.229 0.474 -0.353 0.088
RESID 140 (Q): 6.041 -0.203 0.482 1.210 -0.970 0.279
RESID 141 (T): 1.426 0.296 1.707 0.181 1.318 -0.438
RESID 142 (R): 4.936 -0.368 1.468 2.376 -1.329 -0.038
RESID 143 (A): -0.784 -0.159 2.049 -0.122 -1.279 -0.137
RESID 144 (L): 3.631 -0.504 2.276 0.731 -0.874 -0.805
RESID 145 (E): 0.965 -0.322 2.228 0.469 -3.126 0.054
RESID 146 (L): -2.063 -0.488 2.265 0.364 -2.649 -0.366
RESID 147 (V): 2.437 -0.304 -0.319 1.128 -0.594 -0.451
RESID 148 (P): ----- -0.153 ----- -0.397 -0.059 -----
RESID 149 (R): 1.736 -0.146 2.014 0.891 -1.556 0.746
RESID 150 (G): 0.388 ----- 1.023 0.111 ----- 0.214
RESID 151 (S): 1.709 -0.644 1.843 0.542 -0.760 -0.684
RESID 152 (H): 0.934 -0.862 2.582 6.506 0.922 -1.045
RESID 153 (H): 4.068 0.028 3.115 1.349 -2.203 0.496
DATA CS_STAT_INFO N RMS: 3.265 ppm Count: 190 Average Difference: -0.494 +/- 3.236 ppm
DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 218 Average Difference: 0.169 +/- 0.286 ppm
DATA CS_STAT_INFO C RMS: 1.545 ppm Count: 181 Average Difference: -0.546 +/- 1.449 ppm
DATA CS_STAT_INFO CA RMS: 1.848 ppm Count: 208 Average Difference: -0.492 +/- 1.786 ppm
DATA CS_STAT_INFO CB RMS: 0.973 ppm Count: 189 Average Difference: 0.123 +/- 0.968 ppm
DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 190 Average Difference: -0.173 +/- 0.541 ppm