For BMRB entry 19654: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.333 4.333 4.231 0.102 RESID 2 (E): CA 56.183 56.183 55.601 0.582 RESID 2 (E): CB 30.150 30.150 30.706 -0.556 RESID 3 (D): N 122.553 122.553 119.633 2.920 RESID 3 (D): HA 4.729 4.729 4.715 0.014 RESID 3 (D): CA 53.659 53.659 53.640 0.019 RESID 3 (D): CB 41.319 41.319 42.629 -1.310 RESID 3 (D): H 8.437 8.437 8.079 0.358 RESID 4 (E): N 125.121 125.121 121.244 3.877 RESID 4 (E): HA 4.235 4.235 4.088 0.147 RESID 4 (E): CA 58.915 58.915 59.648 -0.733 RESID 4 (E): CB 29.274 29.274 29.908 -0.634 RESID 4 (E): H 8.726 8.726 8.642 0.084 RESID 5 (L): N 120.976 120.976 120.664 0.312 RESID 5 (L): HA 4.517 4.517 4.210 0.307 RESID 5 (L): CA 57.939 57.939 57.805 0.134 RESID 5 (L): CB 40.917 40.917 41.328 -0.411 RESID 5 (L): H 8.381 8.381 8.205 0.176 RESID 6 (Y): N 123.977 123.977 119.563 4.414 RESID 6 (Y): HA 3.865 3.865 4.319 -0.454 RESID 6 (Y): CA 62.721 62.721 61.545 1.176 RESID 6 (Y): CB 38.475 38.475 38.204 0.271 RESID 6 (Y): H 8.342 8.342 8.281 0.061 RESID 7 (R): N 118.301 118.301 118.409 -0.108 RESID 7 (R): HA 3.828 3.828 4.063 -0.235 RESID 7 (R): CA 59.619 59.619 58.403 1.216 RESID 7 (R): CB 29.720 29.720 29.196 0.524 RESID 7 (R): H 8.452 8.452 8.501 -0.049 RESID 8 (Q): N 119.421 119.421 119.702 -0.281 RESID 8 (Q): HA 3.944 3.944 4.055 -0.111 RESID 8 (Q): CA 58.827 58.827 59.295 -0.469 RESID 8 (Q): CB 28.918 28.918 28.707 0.211 RESID 8 (Q): H 8.894 8.894 8.042 0.852 RESID 9 (S): N 113.384 113.384 116.310 -2.926 RESID 9 (S): HA 4.007 4.007 4.038 -0.031 RESID 9 (S): CA 62.117 62.117 61.646 0.471 RESID 9 (S): CB 63.544 63.544 63.287 0.257 RESID 9 (S): H 8.018 8.018 7.981 0.037 RESID 10 (L): N 121.112 121.112 124.476 -3.364 RESID 10 (L): HA 4.130 4.130 4.107 0.023 RESID 10 (L): CA 57.022 57.022 57.727 -0.705 RESID 10 (L): CB 41.146 41.146 41.527 -0.381 RESID 10 (L): H 8.599 8.599 8.446 0.153 RESID 11 (E): N 120.653 120.653 119.671 0.982 RESID 11 (E): HA 3.914 3.914 4.005 -0.091 RESID 11 (E): CA 59.627 59.627 59.192 0.435 RESID 11 (E): CB 29.298 29.298 29.195 0.103 RESID 11 (E): H 7.806 7.806 8.089 -0.283 RESID 12 (I): N 117.297 117.297 119.769 -2.472 RESID 12 (I): HA 3.121 3.121 3.518 -0.397 RESID 12 (I): CA 65.774 65.774 65.765 0.009 RESID 12 (I): CB 39.143 39.143 37.643 1.500 RESID 12 (I): H 7.401 7.401 7.640 -0.239 RESID 13 (I): N 117.560 117.560 118.999 -1.439 RESID 13 (I): HA 3.302 3.302 3.586 -0.284 RESID 13 (I): CA 66.420 66.420 65.526 0.894 RESID 13 (I): CB 37.714 37.714 37.531 0.183 RESID 13 (I): H 8.378 8.378 8.118 0.260 RESID 14 (S): N 113.892 113.892 115.976 -2.084 RESID 14 (S): HA 3.889 3.889 4.041 -0.152 RESID 14 (S): CA 62.310 62.310 62.185 0.125 RESID 14 (S): CB 62.282 62.282 63.147 -0.865 RESID 14 (S): H 9.048 9.048 8.409 0.639 RESID 15 (R): N 118.890 118.890 121.135 -2.245 RESID 15 (R): HA 4.033 4.033 3.971 0.062 RESID 15 (R): CA 59.496 59.496 59.591 -0.095 RESID 15 (R): CB 29.727 29.727 30.130 -0.403 RESID 15 (R): H 7.655 7.655 8.062 -0.407 RESID 16 (Y): N 119.757 119.757 121.791 -2.034 RESID 16 (Y): HA 4.146 4.146 4.416 -0.270 RESID 16 (Y): CA 61.265 61.265 60.652 0.613 RESID 16 (Y): CB 38.495 38.495 38.154 0.341 RESID 16 (Y): H 8.351 8.351 7.933 0.418 RESID 17 (L): N 118.494 118.494 119.401 -0.907 RESID 17 (L): HA 3.375 3.375 3.713 -0.338 RESID 17 (L): CA 59.627 59.627 58.345 1.282 RESID 17 (L): CB 39.949 39.949 41.205 -1.256 RESID 17 (L): H 8.578 8.578 8.337 0.241 RESID 18 (R): N 115.962 115.962 118.701 -2.739 RESID 18 (R): HA 3.858 3.858 3.962 -0.104 RESID 18 (R): CA 60.233 60.233 58.497 1.736 RESID 18 (R): CB 29.993 29.993 29.493 0.500 RESID 18 (R): H 8.044 8.044 7.992 0.052 RESID 19 (E): N 120.998 120.998 120.994 0.004 RESID 19 (E): HA 4.153 4.153 4.097 0.056 RESID 19 (E): CA 58.857 58.857 59.490 -0.633 RESID 19 (E): CB 29.661 29.661 29.417 0.244 RESID 19 (E): H 8.268 8.268 8.655 -0.387 RESID 20 (Q): N 119.903 119.903 117.660 2.243 RESID 20 (Q): HA 3.715 3.715 3.989 -0.274 RESID 20 (Q): CA 58.008 58.008 58.177 -0.169 RESID 20 (Q): CB 28.666 28.666 28.086 0.580 RESID 20 (Q): H 8.193 8.193 7.883 0.310 RESID 21 (A): N 117.771 117.771 120.152 -2.381 RESID 21 (A): HA 3.985 3.985 4.047 -0.062 RESID 21 (A): CA 54.397 54.397 54.631 -0.234 RESID 21 (A): CB 20.022 20.022 18.719 1.303 RESID 21 (A): H 7.883 7.883 7.928 -0.045 RESID 22 (T): N 103.721 103.721 108.545 -4.824 RESID 22 (T): HA 4.279 4.279 4.243 0.036 RESID 22 (T): CA 62.357 62.357 62.151 0.206 RESID 22 (T): CB 71.071 71.071 69.785 1.286 RESID 22 (T): H 8.024 8.024 7.834 0.190 RESID 23 (G): N 111.610 111.610 110.648 0.962 RESID 23 (G): CA 45.574 45.574 45.054 0.520 RESID 23 (G): H 8.155 8.155 7.865 0.290 RESID 24 (A): N 123.004 123.004 120.035 2.969 RESID 24 (A): HA 4.526 4.526 4.668 -0.142 RESID 24 (A): CA 50.763 50.763 51.173 -0.410 RESID 24 (A): CB 20.186 20.186 21.352 -1.165 RESID 24 (A): H 7.763 7.763 7.717 0.046 RESID 25 (K): N 121.392 121.392 119.039 2.353 RESID 25 (K): HA 4.181 4.181 4.731 -0.550 RESID 25 (K): CA 55.729 55.729 54.670 1.058 RESID 25 (K): CB 33.175 33.175 33.017 0.158 RESID 25 (K): H 8.349 8.349 8.155 0.194 RESID 26 (D): N 124.433 124.433 120.833 3.600 RESID 26 (D): HA 4.618 4.618 4.712 -0.094 RESID 26 (D): CA 53.735 53.735 53.392 0.343 RESID 26 (D): CB 41.402 41.402 42.215 -0.813 RESID 26 (D): H 8.803 8.803 8.653 0.150 RESID 27 (T): N 116.332 116.332 114.255 2.077 RESID 27 (T): HA 4.249 4.249 4.380 -0.131 RESID 27 (T): CA 61.268 61.268 61.197 0.071 RESID 27 (T): CB 68.993 68.993 69.551 -0.558 RESID 27 (T): H 8.363 8.363 8.274 0.089 RESID 28 (K): N 125.551 125.551 123.243 2.308 RESID 28 (K): HA 4.437 4.437 4.236 0.201 RESID 28 (K): CA 55.188 55.188 55.862 -0.674 RESID 28 (K): CB 31.409 31.409 32.276 -0.867 RESID 28 (K): H 8.346 8.346 7.954 0.392 RESID 29 (P): HA 4.392 4.392 4.368 0.024 RESID 29 (P): CA 63.164 63.164 62.649 0.515 RESID 29 (P): CB 31.904 31.904 32.323 -0.419 RESID 30 (M): N 121.136 121.136 118.160 2.976 RESID 30 (M): HA 4.381 4.381 4.603 -0.222 RESID 30 (M): CA 55.229 55.229 53.519 1.710 RESID 30 (M): CB 33.819 33.819 33.095 0.724 RESID 30 (M): H 8.585 8.585 8.214 0.371 RESID 31 (G): N 109.849 109.849 108.359 1.490 RESID 31 (G): CA 44.983 44.983 44.943 0.040 RESID 31 (G): H 8.930 8.930 8.469 0.461 RESID 32 (R): N 121.001 121.001 123.466 -2.465 RESID 32 (R): HA 4.239 4.239 3.796 0.443 RESID 32 (R): CA 56.755 56.755 58.092 -1.337 RESID 32 (R): CB 30.110 30.110 29.140 0.970 RESID 32 (R): H 8.447 8.447 8.660 -0.213 RESID 33 (S): N 119.991 119.991 117.373 2.618 RESID 33 (S): HA 4.386 4.386 4.565 -0.179 RESID 33 (S): CA 58.502 58.502 58.245 0.257 RESID 33 (S): CB 62.609 62.609 63.362 -0.753 RESID 33 (S): H 8.667 8.667 8.210 0.457 RESID 34 (G): N 108.582 108.582 115.108 -6.526 RESID 34 (G): CA 46.637 46.637 47.468 -0.831 RESID 34 (G): H 8.216 8.216 8.799 -0.583 RESID 35 (A): N 123.445 123.445 123.756 -0.311 RESID 35 (A): HA 4.193 4.193 4.269 -0.076 RESID 35 (A): CA 54.770 54.770 55.031 -0.261 RESID 35 (A): CB 18.437 18.437 18.479 -0.042 RESID 35 (A): H 8.506 8.506 8.334 0.172 RESID 36 (T): N 115.716 115.716 116.338 -0.622 RESID 36 (T): HA 3.919 3.919 3.940 -0.021 RESID 36 (T): CA 67.249 67.249 67.050 0.199 RESID 36 (T): CB 68.225 68.225 68.705 -0.480 RESID 36 (T): H 8.262 8.262 8.238 0.024 RESID 37 (S): N 117.911 117.911 116.573 1.338 RESID 37 (S): HA 3.869 3.869 3.994 -0.125 RESID 37 (S): CA 62.333 62.333 61.539 0.794 RESID 37 (S): CB 62.333 62.333 62.921 -0.588 RESID 37 (S): H 8.389 8.389 7.939 0.450 RESID 38 (R): N 120.924 120.924 122.500 -1.576 RESID 38 (R): HA 3.901 3.901 4.030 -0.129 RESID 38 (R): CA 59.923 59.923 58.959 0.964 RESID 38 (R): CB 29.759 29.759 30.050 -0.291 RESID 38 (R): H 8.278 8.278 7.447 0.831 RESID 39 (K): N 119.172 119.172 118.659 0.513 RESID 39 (K): HA 4.151 4.151 4.047 0.104 RESID 39 (K): CA 59.086 59.086 59.415 -0.329 RESID 39 (K): CB 32.807 32.807 31.878 0.929 RESID 39 (K): H 7.930 7.930 8.371 -0.441 RESID 40 (A): N 125.586 125.586 123.465 2.121 RESID 40 (A): HA 4.175 4.175 4.268 -0.093 RESID 40 (A): CA 55.633 55.633 55.024 0.609 RESID 40 (A): CB 18.675 18.675 18.314 0.361 RESID 40 (A): H 9.192 9.192 8.171 1.021 RESID 41 (L): N 120.080 120.080 120.436 -0.356 RESID 41 (L): HA 3.930 3.930 3.848 0.082 RESID 41 (L): CA 58.169 58.169 58.149 0.020 RESID 41 (L): CB 41.683 41.683 41.684 -0.001 RESID 41 (L): H 8.209 8.209 7.910 0.299 RESID 42 (E): N 117.875 117.875 116.915 0.960 RESID 42 (E): HA 3.977 3.977 3.957 0.020 RESID 42 (E): CA 59.335 59.335 59.348 -0.013 RESID 42 (E): CB 29.176 29.176 28.906 0.270 RESID 42 (E): H 8.197 8.197 8.263 -0.066 RESID 43 (T): N 116.912 116.912 118.077 -1.165 RESID 43 (T): HA 3.793 3.793 3.966 -0.173 RESID 43 (T): CA 67.517 67.517 66.861 0.656 RESID 43 (T): CB 68.089 68.089 68.376 -0.287 RESID 43 (T): H 8.183 8.183 7.747 0.436 RESID 44 (L): N 123.099 123.099 121.482 1.617 RESID 44 (L): HA 3.699 3.699 3.881 -0.182 RESID 44 (L): CA 58.261 58.261 58.115 0.146 RESID 44 (L): CB 40.988 40.988 41.443 -0.455 RESID 44 (L): H 8.509 8.509 8.576 -0.067 RESID 45 (R): N 116.885 116.885 117.823 -0.938 RESID 45 (R): HA 4.125 4.125 3.884 0.241 RESID 45 (R): CA 59.617 59.617 59.178 0.439 RESID 45 (R): CB 30.423 30.423 29.680 0.743 RESID 45 (R): H 8.398 8.398 8.338 0.060 RESID 46 (R): N 117.297 117.297 120.042 -2.745 RESID 46 (R): HA 4.229 4.229 4.203 0.026 RESID 46 (R): CA 58.427 58.427 58.976 -0.549 RESID 46 (R): CB 30.408 30.408 30.143 0.265 RESID 46 (R): H 7.421 7.421 7.834 -0.413 RESID 47 (V): N 114.304 114.304 114.918 -0.614 RESID 47 (V): HA 4.094 4.094 4.211 -0.117 RESID 47 (V): CA 63.242 63.242 64.534 -1.292 RESID 47 (V): CB 32.378 32.378 31.814 0.564 RESID 47 (V): H 8.515 8.515 7.928 0.587 RESID 48 (G): N 110.132 110.132 109.279 0.853 RESID 48 (G): CA 46.588 46.588 47.558 -0.970 RESID 48 (G): H 8.890 8.890 8.587 0.303 RESID 49 (D): N 121.292 121.292 122.738 -1.446 RESID 49 (D): HA 4.456 4.456 4.476 -0.020 RESID 49 (D): CA 57.787 57.787 57.889 -0.102 RESID 49 (D): CB 40.912 40.912 40.839 0.073 RESID 49 (D): H 7.392 7.392 8.112 -0.720 RESID 50 (G): N 106.682 106.682 108.005 -1.323 RESID 50 (G): CA 46.932 46.932 47.389 -0.457 RESID 50 (G): H 8.132 8.132 7.629 0.503 RESID 51 (V): N 121.747 121.747 122.894 -1.147 RESID 51 (V): HA 3.944 3.944 3.757 0.187 RESID 51 (V): CA 66.355 66.355 66.655 -0.300 RESID 51 (V): CB 31.594 31.594 31.592 0.002 RESID 51 (V): H 7.476 7.476 8.151 -0.675 RESID 52 (Q): N 118.494 118.494 118.874 -0.380 RESID 52 (Q): HA 3.913 3.913 4.035 -0.122 RESID 52 (Q): CA 60.391 60.391 59.356 1.035 RESID 52 (Q): CB 29.682 29.682 28.703 0.979 RESID 52 (Q): H 8.439 8.439 8.406 0.033 RESID 53 (R): N 116.807 116.807 119.431 -2.624 RESID 53 (R): HA 4.163 4.163 4.100 0.063 RESID 53 (R): CA 59.086 59.086 58.731 0.355 RESID 53 (R): CB 30.009 30.009 29.642 0.367 RESID 53 (R): H 7.873 7.873 8.298 -0.425 RESID 54 (N): N 116.356 116.356 116.203 0.153 RESID 54 (N): HA 4.448 4.448 4.570 -0.122 RESID 54 (N): CA 54.694 54.694 55.346 -0.652 RESID 54 (N): CB 38.302 38.302 38.782 -0.480 RESID 54 (N): H 8.123 8.123 7.946 0.177 RESID 55 (H): N 114.809 114.809 117.790 -2.981 RESID 55 (H): HA 4.504 4.504 4.356 0.148 RESID 55 (H): CA 55.949 55.949 57.706 -1.757 RESID 55 (H): CB 28.341 28.341 30.475 -2.134 RESID 55 (H): H 7.558 7.558 8.199 -0.641 RESID 56 (E): N 121.943 121.943 120.976 0.967 RESID 56 (E): HA 3.640 3.640 3.683 -0.043 RESID 56 (E): CA 61.360 61.360 60.572 0.789 RESID 56 (E): CB 30.006 30.006 29.401 0.605 RESID 56 (E): H 7.071 7.071 8.344 -1.273 RESID 57 (T): N 112.827 112.827 113.007 -0.180 RESID 57 (T): HA 3.984 3.984 4.104 -0.120 RESID 57 (T): CA 66.247 66.247 64.891 1.356 RESID 57 (T): CB 68.002 68.002 68.592 -0.590 RESID 57 (T): H 8.324 8.324 8.287 0.037 RESID 58 (A): N 126.520 126.520 123.579 2.941 RESID 58 (A): HA 4.147 4.147 4.152 -0.005 RESID 58 (A): CA 54.707 54.707 54.398 0.309 RESID 58 (A): CB 17.734 17.734 18.288 -0.554 RESID 58 (A): H 7.910 7.910 7.428 0.482 RESID 59 (F): N 119.326 119.326 118.261 1.065 RESID 59 (F): HA 4.518 4.518 4.065 0.453 RESID 59 (F): CA 56.946 56.946 59.452 -2.506 RESID 59 (F): CB 34.583 34.583 37.733 -3.150 RESID 59 (F): H 9.017 9.017 8.258 0.759 RESID 60 (Q): N 119.670 119.670 117.380 2.290 RESID 60 (Q): HA 4.232 4.232 4.198 0.034 RESID 60 (Q): CA 59.359 59.359 59.140 0.219 RESID 60 (Q): CB 28.009 28.009 27.816 0.193 RESID 60 (Q): H 8.678 8.678 8.627 0.051 RESID 61 (G): N 106.140 106.140 106.694 -0.554 RESID 61 (G): CA 47.085 47.085 46.943 0.142 RESID 61 (G): H 7.975 7.975 7.812 0.163 RESID 62 (M): N 120.973 120.973 119.324 1.649 RESID 62 (M): HA 4.080 4.080 4.506 -0.426 RESID 62 (M): CA 58.752 58.752 57.538 1.214 RESID 62 (M): CB 33.824 33.824 33.324 0.500 RESID 62 (M): H 8.007 8.007 7.689 0.318 RESID 63 (L): N 119.043 119.043 121.494 -2.451 RESID 63 (L): HA 4.139 4.139 4.030 0.108 RESID 63 (L): CA 57.645 57.645 58.486 -0.841 RESID 63 (L): CB 42.173 42.173 41.752 0.421 RESID 63 (L): H 8.394 8.394 8.890 -0.496 RESID 64 (R): N 117.294 117.294 118.758 -1.464 RESID 64 (R): HA 4.090 4.090 4.023 0.067 RESID 64 (R): CA 58.551 58.551 58.946 -0.395 RESID 64 (R): CB 29.772 29.772 29.804 -0.032 RESID 64 (R): H 7.912 7.912 8.157 -0.245 RESID 65 (K): N 116.840 116.840 117.843 -1.003 RESID 65 (K): HA 4.165 4.165 4.336 -0.171 RESID 65 (K): CA 57.175 57.175 57.148 0.028 RESID 65 (K): CB 32.299 32.299 32.601 -0.302 RESID 65 (K): H 7.506 7.506 7.733 -0.227 RESID 66 (L): N 119.257 119.257 120.983 -1.726 RESID 66 (L): HA 4.232 4.232 4.249 -0.017 RESID 66 (L): CA 55.442 55.442 56.091 -0.649 RESID 66 (L): CB 43.042 43.042 42.640 0.402 RESID 66 (L): H 7.736 7.736 7.702 0.034 RESID 67 (D): N 119.743 119.743 117.859 1.884 RESID 67 (D): HA 4.457 4.457 4.308 0.149 RESID 67 (D): CA 53.850 53.850 54.669 -0.819 RESID 67 (D): CB 40.195 40.195 40.844 -0.649 RESID 67 (D): H 8.068 8.068 7.834 0.234 RESID 68 (I): N 120.055 120.055 122.346 -2.291 RESID 68 (I): HA 3.870 3.870 4.088 -0.218 RESID 68 (I): CA 61.524 61.524 61.251 0.273 RESID 68 (I): CB 37.986 37.986 37.166 0.820 RESID 68 (I): H 8.275 8.275 8.609 -0.334 RESID 69 (K): N 126.186 126.186 126.489 -0.303 RESID 69 (K): HA 4.481 4.481 4.411 0.070 RESID 69 (K): CA 56.304 56.304 55.897 0.407 RESID 69 (K): CB 34.136 34.136 33.421 0.715 RESID 69 (K): H 9.722 9.722 8.952 0.770 RESID 70 (N): N 115.056 115.056 115.600 -0.544 RESID 70 (N): HA 4.700 4.700 4.786 -0.086 RESID 70 (N): CA 51.977 51.977 52.027 -0.050 RESID 70 (N): CB 39.474 39.474 39.620 -0.146 RESID 70 (N): H 7.959 7.959 8.251 -0.292 RESID 71 (E): N 118.214 118.214 120.999 -2.785 RESID 71 (E): HA 3.967 3.967 3.873 0.094 RESID 71 (E): CA 59.354 59.354 60.090 -0.736 RESID 71 (E): CB 29.520 29.520 29.645 -0.125 RESID 71 (E): H 8.831 8.831 8.917 -0.086 RESID 72 (D): N 120.319 120.319 117.711 2.608 RESID 72 (D): HA 4.422 4.422 4.352 0.070 RESID 72 (D): CA 57.036 57.036 57.270 -0.234 RESID 72 (D): CB 39.945 39.945 40.585 -0.640 RESID 72 (D): H 8.167 8.167 8.190 -0.023 RESID 73 (D): N 119.793 119.793 118.865 0.928 RESID 73 (D): HA 4.521 4.521 4.444 0.077 RESID 73 (D): CA 56.337 56.337 57.033 -0.696 RESID 73 (D): CB 41.927 41.927 40.600 1.327 RESID 73 (D): H 8.153 8.153 7.864 0.289 RESID 74 (V): N 117.572 117.572 120.695 -3.123 RESID 74 (V): HA 3.714 3.714 3.618 0.096 RESID 74 (V): CA 65.498 65.498 66.525 -1.027 RESID 74 (V): CB 31.077 31.077 31.510 -0.433 RESID 74 (V): H 7.629 7.629 7.376 0.253 RESID 75 (K): N 119.403 119.403 119.287 0.116 RESID 75 (K): HA 4.154 4.154 3.976 0.178 RESID 75 (K): CA 59.034 59.034 59.823 -0.789 RESID 75 (K): CB 31.909 31.909 32.091 -0.182 RESID 75 (K): H 7.961 7.961 8.197 -0.236 RESID 76 (S): N 114.355 114.355 116.182 -1.827 RESID 76 (S): HA 4.453 4.453 4.270 0.183 RESID 76 (S): CA 60.061 60.061 61.573 -1.512 RESID 76 (S): CB 63.023 63.023 63.225 -0.202 RESID 76 (S): H 7.919 7.919 7.592 0.327 RESID 77 (L): N 121.954 121.954 122.126 -0.172 RESID 77 (L): HA 4.230 4.230 3.962 0.268 RESID 77 (L): CA 56.764 56.764 57.689 -0.925 RESID 77 (L): CB 41.695 41.695 41.471 0.223 RESID 77 (L): H 7.883 7.883 8.117 -0.234 RESID 78 (S): N 115.268 115.268 114.144 1.124 RESID 78 (S): HA 3.962 3.962 4.055 -0.093 RESID 78 (S): CA 62.337 62.337 62.000 0.337 RESID 78 (S): CB 62.218 62.218 63.061 -0.843 RESID 78 (S): H 8.185 8.185 8.107 0.078 RESID 79 (R): N 119.021 119.021 120.133 -1.112 RESID 79 (R): HA 4.090 4.090 4.122 -0.032 RESID 79 (R): CA 58.849 58.849 58.519 0.330 RESID 79 (R): CB 29.930 29.930 29.756 0.174 RESID 79 (R): H 7.684 7.684 7.620 0.064 RESID 80 (V): N 116.979 116.979 121.030 -4.051 RESID 80 (V): HA 3.953 3.953 3.728 0.225 RESID 80 (V): CA 64.228 64.228 66.458 -2.230 RESID 80 (V): CB 32.210 32.210 31.669 0.541 RESID 80 (V): H 7.479 7.479 7.301 0.178 RESID 81 (M): N 117.822 117.822 118.207 -0.385 RESID 81 (M): HA 4.053 4.053 4.059 -0.006 RESID 81 (M): CA 58.322 58.322 57.594 0.728 RESID 81 (M): CB 32.555 32.555 31.472 1.083 RESID 81 (M): H 8.104 8.104 8.326 -0.222 RESID 82 (I): N 116.348 116.348 118.447 -2.099 RESID 82 (I): HA 3.815 3.815 3.717 0.098 RESID 82 (I): CA 63.653 63.653 64.962 -1.309 RESID 82 (I): CB 37.879 37.879 37.463 0.416 RESID 82 (I): H 7.789 7.789 7.990 -0.201 RESID 83 (H): N 118.994 118.994 118.475 0.519 RESID 83 (H): HA 4.409 4.409 4.358 0.051 RESID 83 (H): CA 58.245 58.245 59.541 -1.296 RESID 83 (H): CB 29.735 29.735 29.495 0.240 RESID 83 (H): H 7.543 7.543 7.571 -0.028 RESID 84 (V): N 117.112 117.112 119.334 -2.222 RESID 84 (V): HA 3.631 3.631 3.666 -0.035 RESID 84 (V): CA 64.628 64.628 65.163 -0.535 RESID 84 (V): CB 31.904 31.904 30.199 1.705 RESID 84 (V): H 7.713 7.713 7.828 -0.115 RESID 85 (F): N 115.531 115.531 114.917 0.614 RESID 85 (F): HA 4.733 4.733 4.726 0.007 RESID 85 (F): CA 57.326 57.326 56.693 0.633 RESID 85 (F): CB 39.507 39.507 39.067 0.440 RESID 85 (F): H 7.743 7.743 7.598 0.145 RESID 86 (S): N 114.812 114.812 116.617 -1.805 RESID 86 (S): HA 4.275 4.275 4.291 -0.016 RESID 86 (S): CA 59.832 59.832 58.854 0.978 RESID 86 (S): CB 63.482 63.482 62.538 0.944 RESID 86 (S): H 7.634 7.634 7.812 -0.178 RESID 87 (D): N 120.986 120.986 120.097 0.889 RESID 87 (D): HA 4.491 4.491 4.566 -0.075 RESID 87 (D): CA 54.032 54.032 55.508 -1.476 RESID 87 (D): CB 40.411 40.411 40.858 -0.447 RESID 87 (D): H 8.043 8.043 8.134 -0.091 RESID 88 (G): N 108.171 108.171 107.991 0.180 RESID 88 (G): CA 44.981 44.981 45.664 -0.683 RESID 88 (G): H 8.163 8.163 7.893 0.270 RESID 89 (V): N 121.716 121.716 118.211 3.505 RESID 89 (V): HA 3.879 3.879 4.052 -0.173 RESID 89 (V): CA 62.471 62.471 61.693 0.778 RESID 89 (V): CB 32.418 32.418 32.352 0.066 RESID 89 (V): H 7.886 7.886 7.445 0.441 RESID 90 (T): N 121.669 121.669 113.162 8.507 RESID 90 (T): HA 3.657 3.657 3.748 -0.091 RESID 90 (T): CA 62.473 62.473 62.779 -0.305 RESID 90 (T): CB 68.528 68.528 68.957 -0.429 RESID 90 (T): H 8.201 8.201 8.472 -0.271 RESID 91 (N): HA 4.162 4.162 4.433 -0.271 RESID 91 (N): CA 51.748 51.748 53.496 -1.748 RESID 91 (N): CB 39.645 39.645 37.410 2.235 RESID 91 (N): H 8.826 8.826 8.635 0.191 RESID 92 (W): N 118.437 118.437 122.157 -3.720 RESID 92 (W): HA 4.739 4.739 4.325 0.414 RESID 92 (W): CA 60.233 60.233 59.768 0.465 RESID 92 (W): CB 30.167 30.167 29.207 0.959 RESID 92 (W): H 8.942 8.942 8.404 0.538 RESID 93 (G): N 108.154 108.154 108.005 0.149 RESID 93 (G): CA 47.544 47.544 47.160 0.384 RESID 93 (G): H 8.697 8.697 8.946 -0.249 RESID 94 (R): N 122.547 122.547 120.966 1.581 RESID 94 (R): HA 4.072 4.072 4.190 -0.118 RESID 94 (R): CA 58.556 58.556 59.179 -0.623 RESID 94 (R): CB 30.201 30.201 30.163 0.038 RESID 94 (R): H 8.353 8.353 7.805 0.548 RESID 95 (I): N 120.130 120.130 120.240 -0.110 RESID 95 (I): HA 3.708 3.708 4.105 -0.397 RESID 95 (I): CA 65.511 65.511 64.242 1.269 RESID 95 (I): CB 37.486 37.486 36.896 0.590 RESID 95 (I): H 7.545 7.545 7.488 0.057 RESID 96 (V): N 119.403 119.403 120.085 -0.682 RESID 96 (V): HA 3.723 3.723 3.606 0.117 RESID 96 (V): CA 67.249 67.249 67.420 -0.171 RESID 96 (V): CB 31.001 31.001 31.236 -0.235 RESID 96 (V): H 8.990 8.990 7.952 1.038 RESID 97 (T): N 122.016 122.016 116.762 5.254 RESID 97 (T): HA 3.784 3.784 4.054 -0.270 RESID 97 (T): CA 68.159 68.159 66.685 1.474 RESID 97 (T): CB 67.212 67.212 68.646 -1.434 RESID 97 (T): H 8.605 8.605 8.025 0.580 RESID 98 (L): N 122.476 122.476 124.161 -1.685 RESID 98 (L): HA 3.805 3.805 4.079 -0.274 RESID 98 (L): CA 58.818 58.818 58.331 0.487 RESID 98 (L): CB 41.158 41.158 41.894 -0.736 RESID 98 (L): H 7.769 7.769 8.243 -0.474 RESID 99 (I): N 117.997 117.997 118.017 -0.020 RESID 99 (I): HA 3.509 3.509 3.670 -0.161 RESID 99 (I): CA 66.261 66.261 65.632 0.629 RESID 99 (I): CB 38.350 38.350 37.466 0.884 RESID 99 (I): H 8.175 8.175 7.867 0.307 RESID 100 (S): N 116.934 116.934 116.341 0.593 RESID 100 (S): HA 4.447 4.447 4.482 -0.035 RESID 100 (S): CA 63.290 63.290 62.305 0.985 RESID 100 (S): CB 62.867 62.867 63.273 -0.406 RESID 100 (S): H 8.989 8.989 8.667 0.322 RESID 101 (F): N 124.640 124.640 122.119 2.521 RESID 101 (F): HA 3.420 3.420 3.896 -0.476 RESID 101 (F): CA 60.499 60.499 59.331 1.167 RESID 101 (F): CB 37.333 37.333 38.476 -1.143 RESID 101 (F): H 8.513 8.513 8.376 0.137 RESID 102 (G): N 106.116 106.116 107.030 -0.914 RESID 102 (G): CA 48.166 48.166 47.040 1.126 RESID 102 (G): H 8.111 8.111 8.383 -0.272 RESID 103 (A): N 124.560 124.560 124.581 -0.021 RESID 103 (A): HA 3.780 3.780 3.876 -0.096 RESID 103 (A): CA 55.646 55.646 54.642 1.004 RESID 103 (A): CB 18.476 18.476 18.355 0.121 RESID 103 (A): H 8.437 8.437 8.117 0.320 RESID 104 (F): N 120.981 120.981 119.886 1.095 RESID 104 (F): HA 3.989 3.989 4.195 -0.206 RESID 104 (F): CA 62.258 62.258 61.433 0.825 RESID 104 (F): CB 39.949 39.949 39.495 0.454 RESID 104 (F): H 8.213 8.213 8.182 0.031 RESID 105 (V): N 120.473 120.473 119.157 1.316 RESID 105 (V): HA 3.236 3.236 3.479 -0.243 RESID 105 (V): CA 66.348 66.348 66.046 0.302 RESID 105 (V): CB 30.720 30.720 31.039 -0.319 RESID 105 (V): H 8.513 8.513 8.070 0.443 RESID 106 (A): N 123.948 123.948 123.583 0.365 RESID 106 (A): HA 3.660 3.660 3.843 -0.183 RESID 106 (A): CA 55.607 55.607 55.591 0.016 RESID 106 (A): CB 18.003 18.003 18.226 -0.223 RESID 106 (A): H 8.807 8.807 8.230 0.577 RESID 107 (K): N 115.836 115.836 117.253 -1.417 RESID 107 (K): HA 3.733 3.733 3.839 -0.106 RESID 107 (K): CA 60.462 60.462 59.366 1.096 RESID 107 (K): CB 31.907 31.907 31.759 0.148 RESID 107 (K): H 7.934 7.934 8.076 -0.142 RESID 108 (H): N 120.459 120.459 120.173 0.286 RESID 108 (H): HA 4.212 4.212 4.272 -0.060 RESID 108 (H): CA 59.623 59.623 59.458 0.165 RESID 108 (H): CB 29.838 29.838 29.649 0.189 RESID 108 (H): H 7.254 7.254 7.360 -0.106 RESID 109 (L): N 118.336 118.336 120.434 -2.098 RESID 109 (L): HA 3.640 3.640 3.789 -0.149 RESID 109 (L): CA 56.945 56.945 57.996 -1.051 RESID 109 (L): CB 39.709 39.709 41.679 -1.970 RESID 109 (L): H 8.709 8.709 8.270 0.439 RESID 110 (K): N 118.036 118.036 118.640 -0.604 RESID 110 (K): HA 3.944 3.944 3.934 0.010 RESID 110 (K): CA 58.967 58.967 59.551 -0.584 RESID 110 (K): CB 32.220 32.220 32.200 0.020 RESID 110 (K): H 7.752 7.752 8.071 -0.319 RESID 111 (T): N 115.985 115.985 116.148 -0.163 RESID 111 (T): HA 3.990 3.990 4.034 -0.044 RESID 111 (T): CA 65.921 65.921 66.228 -0.307 RESID 111 (T): CB 68.611 68.611 68.865 -0.254 RESID 111 (T): H 7.832 7.832 7.761 0.071 RESID 112 (I): N 112.606 112.606 113.975 -1.369 RESID 112 (I): HA 4.454 4.454 4.348 0.106 RESID 112 (I): CA 60.922 60.922 60.725 0.197 RESID 112 (I): CB 36.813 36.813 37.342 -0.529 RESID 112 (I): H 7.262 7.262 7.381 -0.119 RESID 113 (N): N 116.297 116.297 115.387 0.910 RESID 113 (N): HA 4.576 4.576 4.393 0.183 RESID 113 (N): CA 54.653 54.653 55.134 -0.481 RESID 113 (N): CB 36.497 36.497 37.295 -0.798 RESID 113 (N): H 7.816 7.816 7.931 -0.115 RESID 114 (Q): N 117.958 117.958 118.430 -0.472 RESID 114 (Q): HA 4.739 4.739 4.385 0.354 RESID 114 (Q): CA 54.079 54.079 54.977 -0.898 RESID 114 (Q): CB 28.840 28.840 26.112 2.728 RESID 114 (Q): H 8.522 8.522 8.412 0.110 RESID 115 (E): N 120.597 120.597 121.290 -0.693 RESID 115 (E): HA 3.646 3.646 3.931 -0.285 RESID 115 (E): CA 59.569 59.569 59.643 -0.074 RESID 115 (E): CB 29.061 29.061 29.392 -0.331 RESID 115 (E): H 8.881 8.881 7.779 1.102 RESID 116 (S): N 115.352 115.352 112.923 2.429 RESID 116 (S): HA 4.250 4.250 4.232 0.018 RESID 116 (S): CA 60.593 60.593 60.794 -0.201 RESID 116 (S): CB 62.231 62.231 62.999 -0.768 RESID 116 (S): H 8.702 8.702 8.637 0.065 RESID 117 (S): N 116.944 116.944 115.962 0.982 RESID 117 (S): HA 4.461 4.461 4.332 0.129 RESID 117 (S): CA 60.219 60.219 60.161 0.058 RESID 117 (S): CB 64.116 64.116 63.572 0.544 RESID 117 (S): H 7.963 7.963 7.517 0.446 RESID 118 (I): N 122.505 122.505 122.863 -0.358 RESID 118 (I): HA 3.419 3.419 3.550 -0.131 RESID 118 (I): CA 66.227 66.227 65.602 0.625 RESID 118 (I): CB 36.723 36.723 37.651 -0.928 RESID 118 (I): H 7.945 7.945 7.592 0.353 RESID 119 (E): N 119.604 119.604 119.268 0.336 RESID 119 (E): HA 4.244 4.244 4.125 0.119 RESID 119 (E): CA 61.540 61.540 61.291 0.249 RESID 119 (E): CB 26.092 26.092 27.694 -1.602 RESID 119 (E): H 8.244 8.244 8.040 0.204 RESID 120 (P): HA 4.446 4.446 4.509 -0.063 RESID 120 (P): CA 65.583 65.583 65.398 0.185 RESID 120 (P): CB 30.167 30.167 31.463 -1.296 RESID 121 (L): N 120.974 120.974 120.384 0.590 RESID 121 (L): HA 3.990 3.990 4.043 -0.053 RESID 121 (L): CA 58.436 58.436 57.647 0.789 RESID 121 (L): CB 40.988 40.988 41.665 -0.677 RESID 121 (L): H 7.587 7.587 7.805 -0.218 RESID 122 (A): N 121.982 121.982 121.267 0.715 RESID 122 (A): HA 3.743 3.743 3.880 -0.137 RESID 122 (A): CA 55.233 55.233 55.312 -0.079 RESID 122 (A): CB 17.687 17.687 18.047 -0.360 RESID 122 (A): H 8.593 8.593 8.365 0.228 RESID 123 (E): N 120.516 120.516 118.159 2.357 RESID 123 (E): HA 3.862 3.862 3.971 -0.109 RESID 123 (E): CA 59.995 59.995 59.397 0.598 RESID 123 (E): CB 29.298 29.298 29.569 -0.271 RESID 123 (E): H 8.568 8.568 8.316 0.252 RESID 124 (S): N 116.054 116.054 116.337 -0.283 RESID 124 (S): HA 4.367 4.367 4.246 0.121 RESID 124 (S): CA 62.240 62.240 62.497 -0.257 RESID 124 (S): CB 63.074 63.074 62.793 0.281 RESID 124 (S): H 8.282 8.282 8.119 0.163 RESID 125 (I): N 120.575 120.575 122.075 -1.500 RESID 125 (I): HA 3.627 3.627 3.786 -0.159 RESID 125 (I): CA 64.655 64.655 64.358 0.297 RESID 125 (I): CB 37.413 37.413 36.960 0.453 RESID 125 (I): H 8.343 8.343 8.513 -0.170 RESID 126 (T): N 116.459 116.459 115.957 0.502 RESID 126 (T): HA 3.482 3.482 3.930 -0.448 RESID 126 (T): CA 68.679 68.679 67.463 1.216 RESID 126 (T): CB 67.075 67.075 68.000 -0.925 RESID 126 (T): H 8.056 8.056 8.143 -0.087 RESID 127 (D): N 120.236 120.236 122.172 -1.936 RESID 127 (D): HA 4.481 4.481 4.702 -0.221 RESID 127 (D): CA 58.322 58.322 57.773 0.549 RESID 127 (D): CB 41.822 41.822 41.047 0.775 RESID 127 (D): H 8.813 8.813 8.278 0.535 RESID 128 (V): N 116.904 116.904 119.654 -2.750 RESID 128 (V): HA 3.677 3.677 3.700 -0.023 RESID 128 (V): CA 66.346 66.346 66.635 -0.289 RESID 128 (V): CB 31.351 31.351 31.925 -0.574 RESID 128 (V): H 7.949 7.949 8.012 -0.063 RESID 129 (L): N 121.043 121.043 121.306 -0.263 RESID 129 (L): HA 3.819 3.819 3.938 -0.119 RESID 129 (L): CA 58.742 58.742 58.449 0.293 RESID 129 (L): CB 42.370 42.370 41.929 0.441 RESID 129 (L): H 8.198 8.198 7.948 0.250 RESID 130 (V): N 114.370 114.370 116.308 -1.938 RESID 130 (V): HA 3.525 3.525 3.709 -0.184 RESID 130 (V): CA 66.004 66.004 65.600 0.404 RESID 130 (V): CB 31.320 31.320 31.585 -0.265 RESID 130 (V): H 8.858 8.858 8.306 0.552 RESID 131 (R): N 115.890 115.890 119.403 -3.513 RESID 131 (R): HA 4.284 4.284 4.194 0.090 RESID 131 (R): CA 59.255 59.255 58.931 0.324 RESID 131 (R): CB 30.009 30.009 30.670 -0.661 RESID 131 (R): H 8.619 8.619 7.961 0.658 RESID 132 (T): N 106.654 106.654 110.357 -3.703 RESID 132 (T): HA 4.464 4.464 4.412 0.052 RESID 132 (T): CA 64.081 64.081 63.404 0.677 RESID 132 (T): CB 69.870 69.870 69.942 -0.071 RESID 132 (T): H 7.530 7.530 8.147 -0.617 RESID 133 (K): N 117.426 117.426 121.308 -3.882 RESID 133 (K): HA 5.029 5.029 4.647 0.382 RESID 133 (K): CA 53.009 53.009 54.783 -1.774 RESID 133 (K): CB 31.044 31.044 31.989 -0.945 RESID 133 (K): H 7.691 7.691 7.819 -0.128 RESID 134 (R): N 120.904 120.904 121.513 -0.609 RESID 134 (R): HA 3.679 3.679 3.851 -0.172 RESID 134 (R): CA 61.456 61.456 60.023 1.433 RESID 134 (R): CB 30.261 30.261 29.633 0.628 RESID 134 (R): H 7.341 7.341 8.266 -0.925 RESID 135 (D): N 114.262 114.262 117.869 -3.607 RESID 135 (D): HA 4.238 4.238 4.354 -0.116 RESID 135 (D): CA 57.595 57.595 57.503 0.092 RESID 135 (D): CB 39.961 39.961 40.082 -0.121 RESID 135 (D): H 8.386 8.386 8.786 -0.400 RESID 136 (W): N 121.564 121.564 120.546 1.018 RESID 136 (W): HA 3.858 3.858 4.372 -0.514 RESID 136 (W): CA 62.373 62.373 60.016 2.357 RESID 136 (W): CB 28.807 28.807 29.091 -0.284 RESID 136 (W): H 7.844 7.844 7.856 -0.012 RESID 137 (L): N 117.395 117.395 119.040 -1.645 RESID 137 (L): HA 3.461 3.461 3.879 -0.418 RESID 137 (L): CA 58.325 58.325 57.977 0.347 RESID 137 (L): CB 42.979 42.979 41.633 1.347 RESID 137 (L): H 8.623 8.623 8.219 0.404 RESID 138 (V): N 118.341 118.341 116.924 1.417 RESID 138 (V): HA 3.586 3.586 3.709 -0.123 RESID 138 (V): CA 66.501 66.501 65.369 1.132 RESID 138 (V): CB 31.588 31.588 31.986 -0.398 RESID 138 (V): H 8.631 8.631 7.457 1.174 RESID 139 (K): N 122.096 122.096 121.123 0.973 RESID 139 (K): HA 3.941 3.941 4.034 -0.093 RESID 139 (K): CA 58.925 58.925 58.755 0.170 RESID 139 (K): CB 31.752 31.752 31.941 -0.189 RESID 139 (K): H 7.695 7.695 8.450 -0.755 RESID 140 (Q): N 115.416 115.416 116.015 -0.599 RESID 140 (Q): HA 3.970 3.970 4.631 -0.661 RESID 140 (Q): CA 54.309 54.309 54.425 -0.116 RESID 140 (Q): CB 27.174 27.174 29.102 -1.928 RESID 140 (Q): H 7.344 7.344 7.961 -0.617 RESID 141 (R): N 110.160 110.160 116.644 -6.484 RESID 141 (R): HA 3.899 3.899 3.886 0.013 RESID 141 (R): CA 57.400 57.400 56.961 0.439 RESID 141 (R): CB 25.640 25.640 27.859 -2.219 RESID 141 (R): H 7.677 7.677 7.632 0.045 RESID 142 (G): N 107.741 107.741 106.435 1.306 RESID 142 (G): CA 45.633 45.633 46.921 -1.288 RESID 142 (G): H 8.931 8.931 7.946 0.985 RESID 143 (W): N 123.871 123.871 123.058 0.813 RESID 143 (W): HA 4.273 4.273 4.454 -0.181 RESID 143 (W): CA 59.317 59.317 59.294 0.023 RESID 143 (W): CB 28.435 28.435 29.341 -0.906 RESID 143 (W): H 9.004 9.004 7.647 1.357 RESID 144 (D): N 119.481 119.481 118.166 1.315 RESID 144 (D): HA 4.553 4.553 4.339 0.214 RESID 144 (D): CA 57.825 57.825 58.252 -0.427 RESID 144 (D): CB 40.435 40.435 40.309 0.126 RESID 144 (D): H 8.071 8.071 8.665 -0.594 RESID 145 (G): N 109.653 109.653 107.436 2.217 RESID 145 (G): CA 46.856 46.856 46.469 0.387 RESID 145 (G): H 7.493 7.493 7.629 -0.136 RESID 146 (F): N 124.053 124.053 123.233 0.820 RESID 146 (F): HA 2.455 2.455 4.028 -1.573 RESID 146 (F): CA 60.349 60.349 59.901 0.447 RESID 146 (F): CB 38.607 38.607 39.262 -0.655 RESID 146 (F): H 7.257 7.257 7.952 -0.695 RESID 147 (V): N 116.525 116.525 117.881 -1.356 RESID 147 (V): HA 3.298 3.298 3.318 -0.020 RESID 147 (V): CA 66.080 66.080 66.201 -0.121 RESID 147 (V): CB 31.904 31.904 30.790 1.114 RESID 147 (V): H 7.700 7.700 7.982 -0.282 RESID 148 (E): N 118.404 118.404 120.183 -1.779 RESID 148 (E): HA 3.985 3.985 4.007 -0.022 RESID 148 (E): CA 58.933 58.933 59.019 -0.086 RESID 148 (E): CB 29.535 29.535 29.119 0.416 RESID 148 (E): H 7.801 7.801 7.675 0.126 RESID 149 (F): N 120.305 120.305 121.890 -1.585 RESID 149 (F): HA 3.970 3.970 3.960 0.010 RESID 149 (F): CA 61.341 61.341 60.935 0.405 RESID 149 (F): CB 39.011 39.011 39.323 -0.312 RESID 149 (F): H 8.358 8.358 8.019 0.339 RESID 150 (F): N 112.582 112.582 113.744 -1.162 RESID 150 (F): HA 4.255 4.255 4.384 -0.129 RESID 150 (F): CA 59.075 59.075 58.883 0.192 RESID 150 (F): CB 39.487 39.487 39.153 0.334 RESID 150 (F): H 6.927 6.927 7.826 -0.899 RESID 151 (H): N 118.966 118.966 117.344 1.622 RESID 151 (H): HA 4.370 4.370 4.281 0.089 RESID 151 (H): CA 56.788 56.788 56.537 0.251 RESID 151 (H): CB 28.827 28.827 27.945 0.882 RESID 151 (H): H 7.483 7.483 7.293 0.190 RESID 152 (V): N 120.499 120.499 122.280 -1.781 RESID 152 (V): HA 3.950 3.950 4.036 -0.086 RESID 152 (V): CA 62.110 62.110 64.082 -1.972 RESID 152 (V): CB 32.593 32.593 32.935 -0.342 RESID 152 (V): H 8.103 8.103 8.096 0.007 RESID 153 (E): N 123.580 123.580 118.612 4.968 RESID 153 (E): HA 4.162 4.162 4.297 -0.135 RESID 153 (E): CA 56.433 56.433 55.834 0.599 RESID 153 (E): CB 30.101 30.101 29.718 0.383 RESID 153 (E): H 8.446 8.446 8.195 0.251 RESID 154 (D): N 120.964 120.964 118.594 2.370 RESID 154 (D): HA 4.565 4.565 4.421 0.144 RESID 154 (D): CA 54.106 54.106 54.187 -0.081 RESID 154 (D): CB 40.836 40.836 41.947 -1.111 RESID 154 (D): H 8.325 8.325 7.827 0.497 RESID 155 (L): N 122.311 122.311 116.260 6.051 RESID 155 (L): HA 4.230 4.230 4.856 -0.626 RESID 155 (L): CA 55.340 55.340 55.202 0.138 RESID 155 (L): CB 42.094 42.094 41.313 0.781 RESID 155 (L): H 8.210 8.210 8.096 0.114 RESID 156 (E): N 120.023 120.023 121.083 -1.060 RESID 156 (E): HA 4.218 4.218 4.520 -0.302 RESID 156 (E): CA 56.831 56.831 57.083 -0.252 RESID 156 (E): CB 29.930 29.930 31.378 -1.448 RESID 156 (E): H 8.396 8.396 8.787 -0.391 RESID 157 (G): N 109.371 109.371 104.490 4.881 RESID 157 (G): CA 45.327 45.327 45.337 -0.009 RESID 157 (G): H 8.323 8.323 8.657 -0.334 RESID 158 (G): N 108.074 108.074 110.638 -2.564 RESID 158 (G): CA 45.061 45.061 45.834 -0.773 RESID 158 (G): H 8.226 8.226 8.520 -0.294 RESID 159 (H): N 117.875 117.875 121.852 -3.977 RESID 159 (H): HA 4.551 4.551 4.667 -0.116 RESID 159 (H): CA 55.600 55.600 57.113 -1.513 RESID 159 (H): CB 29.800 29.800 29.554 0.246 RESID 159 (H): H 8.210 8.210 7.962 0.248 RESID 161 (H): N 125.094 125.094 121.995 3.099 RESID 161 (H): HA 4.585 4.585 4.673 -0.088 RESID 161 (H): H 8.162 8.162 8.290 -0.128 N HA C CA CB H RESID 3 (D): 2.920 0.014 ----- 0.019 -1.310 0.358 RESID 4 (E): 3.877 0.147 ----- -0.733 -0.634 0.084 RESID 5 (L): 0.312 0.307 ----- 0.134 -0.411 0.176 RESID 6 (Y): 4.414 -0.454 ----- 1.176 0.271 0.061 RESID 7 (R): -0.108 -0.235 ----- 1.216 0.524 -0.049 RESID 8 (Q): -0.281 -0.111 ----- -0.469 0.211 0.852 RESID 9 (S): -2.926 -0.031 ----- 0.471 0.257 0.037 RESID 10 (L): -3.364 0.023 ----- -0.705 -0.381 0.153 RESID 11 (E): 0.982 -0.091 ----- 0.435 0.103 -0.283 RESID 12 (I): -2.472 -0.397 ----- 0.009 1.500 -0.239 RESID 13 (I): -1.439 -0.284 ----- 0.894 0.183 0.260 RESID 14 (S): -2.084 -0.152 ----- 0.125 -0.865 0.639 RESID 15 (R): -2.245 0.062 ----- -0.095 -0.403 -0.407 RESID 16 (Y): -2.034 -0.270 ----- 0.613 0.341 0.418 RESID 17 (L): -0.907 -0.338 ----- 1.282 -1.256 0.241 RESID 18 (R): -2.739 -0.104 ----- 1.736 0.500 0.052 RESID 19 (E): 0.004 0.056 ----- -0.633 0.244 -0.387 RESID 20 (Q): 2.243 -0.274 ----- -0.169 0.580 0.310 RESID 21 (A): -2.381 -0.062 ----- -0.234 1.303 -0.045 RESID 22 (T): -4.824 0.036 ----- 0.206 1.286 0.190 RESID 23 (G): 0.962 ----- ----- 0.520 ----- 0.290 RESID 24 (A): 2.969 -0.142 ----- -0.410 -1.165 0.046 RESID 25 (K): 2.353 -0.550 ----- 1.058 0.158 0.194 RESID 26 (D): 3.600 -0.094 ----- 0.343 -0.813 0.150 RESID 27 (T): 2.077 -0.131 ----- 0.071 -0.558 0.089 RESID 28 (K): 2.308 0.201 ----- -0.674 -0.867 0.392 RESID 29 (P): ----- 0.024 ----- 0.515 -0.419 ----- RESID 30 (M): 2.976 -0.222 ----- 1.710 0.724 0.371 RESID 31 (G): 1.490 ----- ----- 0.040 ----- 0.461 RESID 32 (R): -2.465 0.443 ----- -1.337 0.970 -0.213 RESID 33 (S): 2.618 -0.179 ----- 0.257 -0.753 0.457 RESID 34 (G): -6.526 ----- ----- -0.831 ----- -0.583 RESID 35 (A): -0.311 -0.076 ----- -0.261 -0.042 0.172 RESID 36 (T): -0.622 -0.021 ----- 0.199 -0.480 0.024 RESID 37 (S): 1.338 -0.125 ----- 0.794 -0.588 0.450 RESID 38 (R): -1.576 -0.129 ----- 0.964 -0.291 0.831 RESID 39 (K): 0.513 0.104 ----- -0.329 0.929 -0.441 RESID 40 (A): 2.121 -0.093 ----- 0.609 0.361 1.021 RESID 41 (L): -0.356 0.082 ----- 0.020 -0.001 0.299 RESID 42 (E): 0.960 0.020 ----- -0.013 0.270 -0.066 RESID 43 (T): -1.165 -0.173 ----- 0.656 -0.287 0.436 RESID 44 (L): 1.617 -0.182 ----- 0.146 -0.455 -0.067 RESID 45 (R): -0.938 0.241 ----- 0.439 0.743 0.060 RESID 46 (R): -2.745 0.026 ----- -0.549 0.265 -0.413 RESID 47 (V): -0.614 -0.117 ----- -1.292 0.564 0.587 RESID 48 (G): 0.853 ----- ----- -0.970 ----- 0.303 RESID 49 (D): -1.446 -0.020 ----- -0.102 0.073 -0.720 RESID 50 (G): -1.323 ----- ----- -0.457 ----- 0.503 RESID 51 (V): -1.147 0.187 ----- -0.300 0.002 -0.675 RESID 52 (Q): -0.380 -0.122 ----- 1.035 0.979 0.033 RESID 53 (R): -2.624 0.063 ----- 0.355 0.367 -0.425 RESID 54 (N): 0.153 -0.122 ----- -0.652 -0.480 0.177 RESID 55 (H): -2.981 0.148 ----- -1.757 -2.134 -0.641 RESID 56 (E): 0.967 -0.043 ----- 0.789 0.605 -1.273 RESID 57 (T): -0.180 -0.120 ----- 1.356 -0.590 0.037 RESID 58 (A): 2.941 -0.005 ----- 0.309 -0.554 0.482 RESID 59 (F): 1.065 0.453 ----- -2.506 -3.150 0.759 RESID 60 (Q): 2.290 0.034 ----- 0.219 0.193 0.051 RESID 61 (G): -0.554 ----- ----- 0.142 ----- 0.163 RESID 62 (M): 1.649 -0.426 ----- 1.214 0.500 0.318 RESID 63 (L): -2.451 0.108 ----- -0.841 0.421 -0.496 RESID 64 (R): -1.464 0.067 ----- -0.395 -0.032 -0.245 RESID 65 (K): -1.003 -0.171 ----- 0.028 -0.302 -0.227 RESID 66 (L): -1.726 -0.017 ----- -0.649 0.402 0.034 RESID 67 (D): 1.884 0.149 ----- -0.819 -0.649 0.234 RESID 68 (I): -2.291 -0.218 ----- 0.273 0.820 -0.334 RESID 69 (K): -0.303 0.070 ----- 0.407 0.715 0.770 RESID 70 (N): -0.544 -0.086 ----- -0.050 -0.146 -0.292 RESID 71 (E): -2.785 0.094 ----- -0.736 -0.125 -0.086 RESID 72 (D): 2.608 0.070 ----- -0.234 -0.640 -0.023 RESID 73 (D): 0.928 0.077 ----- -0.696 1.327 0.289 RESID 74 (V): -3.123 0.096 ----- -1.027 -0.433 0.253 RESID 75 (K): 0.116 0.178 ----- -0.789 -0.182 -0.236 RESID 76 (S): -1.827 0.183 ----- -1.512 -0.202 0.327 RESID 77 (L): -0.172 0.268 ----- -0.925 0.223 -0.234 RESID 78 (S): 1.124 -0.093 ----- 0.337 -0.843 0.078 RESID 79 (R): -1.112 -0.032 ----- 0.330 0.174 0.064 RESID 80 (V): -4.051 0.225 ----- -2.230 0.541 0.178 RESID 81 (M): -0.385 -0.006 ----- 0.728 1.083 -0.222 RESID 82 (I): -2.099 0.098 ----- -1.309 0.416 -0.201 RESID 83 (H): 0.519 0.051 ----- -1.296 0.240 -0.028 RESID 84 (V): -2.222 -0.035 ----- -0.535 1.705 -0.115 RESID 85 (F): 0.614 0.007 ----- 0.633 0.440 0.145 RESID 86 (S): -1.805 -0.016 ----- 0.978 0.944 -0.178 RESID 87 (D): 0.889 -0.075 ----- -1.476 -0.447 -0.091 RESID 88 (G): 0.180 ----- ----- -0.683 ----- 0.270 RESID 89 (V): 3.505 -0.173 ----- 0.778 0.066 0.441 RESID 90 (T): 8.507 -0.091 ----- -0.305 -0.429 -0.271 RESID 91 (N): ----- -0.271 ----- -1.748 2.235 0.191 RESID 92 (W): -3.720 0.414 ----- 0.465 0.959 0.538 RESID 93 (G): 0.149 ----- ----- 0.384 ----- -0.249 RESID 94 (R): 1.581 -0.118 ----- -0.623 0.038 0.548 RESID 95 (I): -0.110 -0.397 ----- 1.269 0.590 0.057 RESID 96 (V): -0.682 0.117 ----- -0.171 -0.235 1.038 RESID 97 (T): 5.254 -0.270 ----- 1.474 -1.434 0.580 RESID 98 (L): -1.685 -0.274 ----- 0.487 -0.736 -0.474 RESID 99 (I): -0.020 -0.161 ----- 0.629 0.884 0.307 RESID 100 (S): 0.593 -0.035 ----- 0.985 -0.406 0.322 RESID 101 (F): 2.521 -0.476 ----- 1.167 -1.143 0.137 RESID 102 (G): -0.914 ----- ----- 1.126 ----- -0.272 RESID 103 (A): -0.021 -0.096 ----- 1.004 0.121 0.320 RESID 104 (F): 1.095 -0.206 ----- 0.825 0.454 0.031 RESID 105 (V): 1.316 -0.243 ----- 0.302 -0.319 0.443 RESID 106 (A): 0.365 -0.183 ----- 0.016 -0.223 0.577 RESID 107 (K): -1.417 -0.106 ----- 1.096 0.148 -0.142 RESID 108 (H): 0.286 -0.060 ----- 0.165 0.189 -0.106 RESID 109 (L): -2.098 -0.149 ----- -1.051 -1.970 0.439 RESID 110 (K): -0.604 0.010 ----- -0.584 0.020 -0.319 RESID 111 (T): -0.163 -0.044 ----- -0.307 -0.254 0.071 RESID 112 (I): -1.369 0.106 ----- 0.197 -0.529 -0.119 RESID 113 (N): 0.910 0.183 ----- -0.481 -0.798 -0.115 RESID 114 (Q): -0.472 0.354 ----- -0.898 2.728 0.110 RESID 115 (E): -0.693 -0.285 ----- -0.074 -0.331 1.102 RESID 116 (S): 2.429 0.018 ----- -0.201 -0.768 0.065 RESID 117 (S): 0.982 0.129 ----- 0.058 0.544 0.446 RESID 118 (I): -0.358 -0.131 ----- 0.625 -0.928 0.353 RESID 119 (E): 0.336 0.119 ----- 0.249 -1.602 0.204 RESID 120 (P): ----- -0.063 ----- 0.185 -1.296 ----- RESID 121 (L): 0.590 -0.053 ----- 0.789 -0.677 -0.218 RESID 122 (A): 0.715 -0.137 ----- -0.079 -0.360 0.228 RESID 123 (E): 2.357 -0.109 ----- 0.598 -0.271 0.252 RESID 124 (S): -0.283 0.121 ----- -0.257 0.281 0.163 RESID 125 (I): -1.500 -0.159 ----- 0.297 0.453 -0.170 RESID 126 (T): 0.502 -0.448 ----- 1.216 -0.925 -0.087 RESID 127 (D): -1.936 -0.221 ----- 0.549 0.775 0.535 RESID 128 (V): -2.750 -0.023 ----- -0.289 -0.574 -0.063 RESID 129 (L): -0.263 -0.119 ----- 0.293 0.441 0.250 RESID 130 (V): -1.938 -0.184 ----- 0.404 -0.265 0.552 RESID 131 (R): -3.513 0.090 ----- 0.324 -0.661 0.658 RESID 132 (T): -3.703 0.052 ----- 0.677 -0.071 -0.617 RESID 133 (K): -3.882 0.382 ----- -1.774 -0.945 -0.128 RESID 134 (R): -0.609 -0.172 ----- 1.433 0.628 -0.925 RESID 135 (D): -3.607 -0.116 ----- 0.092 -0.121 -0.400 RESID 136 (W): 1.018 -0.514 ----- 2.357 -0.284 -0.012 RESID 137 (L): -1.645 -0.418 ----- 0.347 1.347 0.404 RESID 138 (V): 1.417 -0.123 ----- 1.132 -0.398 1.174 RESID 139 (K): 0.973 -0.093 ----- 0.170 -0.189 -0.755 RESID 140 (Q): -0.599 -0.661 ----- -0.116 -1.928 -0.617 RESID 141 (R): -6.484 0.013 ----- 0.439 -2.219 0.045 RESID 142 (G): 1.306 ----- ----- -1.288 ----- 0.985 RESID 143 (W): 0.813 -0.181 ----- 0.023 -0.906 1.357 RESID 144 (D): 1.315 0.214 ----- -0.427 0.126 -0.594 RESID 145 (G): 2.217 ----- ----- 0.387 ----- -0.136 RESID 146 (F): 0.820 -1.573 ----- 0.447 -0.655 -0.695 RESID 147 (V): -1.356 -0.020 ----- -0.121 1.114 -0.282 RESID 148 (E): -1.779 -0.022 ----- -0.086 0.416 0.126 RESID 149 (F): -1.585 0.010 ----- 0.405 -0.312 0.339 RESID 150 (F): -1.162 -0.129 ----- 0.192 0.334 -0.899 RESID 151 (H): 1.622 0.089 ----- 0.251 0.882 0.190 RESID 152 (V): -1.781 -0.086 ----- -1.972 -0.342 0.007 RESID 153 (E): 4.968 -0.135 ----- 0.599 0.383 0.251 RESID 154 (D): 2.370 0.144 ----- -0.081 -1.111 0.497 RESID 155 (L): 6.051 -0.626 ----- 0.138 0.781 0.114 RESID 156 (E): -1.060 -0.302 ----- -0.252 -1.448 -0.391 RESID 157 (G): 4.881 ----- ----- -0.009 ----- -0.334 RESID 158 (G): -2.564 ----- ----- -0.773 ----- -0.294 RESID 159 (H): -3.977 -0.116 ----- -1.513 0.246 0.248 RESID 161 (H): 3.099 -0.088 ----- ----- ----- -0.128 DATA CS_STAT_INFO N RMS: 2.294 ppm Count: 155 Average Difference: 0.123 +/- 2.298 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 172 Average Difference: 0.030 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.821 ppm Count: 158 Average Difference: -0.040 +/- 0.822 ppm DATA CS_STAT_INFO CB RMS: 0.840 ppm Count: 145 Average Difference: 0.068 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 156 Average Difference: -0.081 +/- 0.425 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.333 4.333 4.461 -0.128 RESID 2 (E): CA 56.183 56.183 55.452 0.731 RESID 2 (E): CB 30.150 30.150 30.900 -0.750 RESID 3 (D): N 122.553 122.553 122.051 0.502 RESID 3 (D): HA 4.729 4.729 4.653 0.076 RESID 3 (D): CA 53.659 53.659 54.125 -0.466 RESID 3 (D): CB 41.319 41.319 41.636 -0.317 RESID 3 (D): H 8.437 8.437 8.469 -0.032 RESID 4 (E): N 125.121 125.121 122.826 2.295 RESID 4 (E): HA 4.235 4.235 4.089 0.146 RESID 4 (E): CA 58.915 58.915 59.268 -0.353 RESID 4 (E): CB 29.274 29.274 29.845 -0.571 RESID 4 (E): H 8.726 8.726 8.913 -0.187 RESID 5 (L): N 120.976 120.976 121.664 -0.688 RESID 5 (L): HA 4.517 4.517 4.254 0.263 RESID 5 (L): CA 57.939 57.939 58.038 -0.099 RESID 5 (L): CB 40.917 40.917 41.533 -0.616 RESID 5 (L): H 8.381 8.381 8.223 0.158 RESID 6 (Y): N 123.977 123.977 119.191 4.786 RESID 6 (Y): HA 3.865 3.865 4.247 -0.382 RESID 6 (Y): CA 62.721 62.721 61.727 0.994 RESID 6 (Y): CB 38.475 38.475 38.221 0.254 RESID 6 (Y): H 8.342 8.342 8.298 0.044 RESID 7 (R): N 118.301 118.301 117.884 0.417 RESID 7 (R): HA 3.828 3.828 3.898 -0.070 RESID 7 (R): CA 59.619 59.619 59.345 0.274 RESID 7 (R): CB 29.720 29.720 30.020 -0.300 RESID 7 (R): H 8.452 8.452 7.966 0.486 RESID 8 (Q): N 119.421 119.421 120.617 -1.196 RESID 8 (Q): HA 3.944 3.944 3.965 -0.021 RESID 8 (Q): CA 58.827 58.827 59.306 -0.479 RESID 8 (Q): CB 28.918 28.918 28.835 0.083 RESID 8 (Q): H 8.894 8.894 8.575 0.319 RESID 9 (S): N 113.384 113.384 116.392 -3.008 RESID 9 (S): HA 4.007 4.007 3.834 0.173 RESID 9 (S): CA 62.117 62.117 61.551 0.566 RESID 9 (S): CB 63.544 63.544 63.236 0.308 RESID 9 (S): H 8.018 8.018 8.164 -0.146 RESID 10 (L): N 121.112 121.112 124.499 -3.387 RESID 10 (L): HA 4.130 4.130 4.040 0.090 RESID 10 (L): CA 57.022 57.022 57.776 -0.754 RESID 10 (L): CB 41.146 41.146 41.410 -0.264 RESID 10 (L): H 8.599 8.599 8.397 0.202 RESID 11 (E): N 120.653 120.653 119.527 1.126 RESID 11 (E): HA 3.914 3.914 3.957 -0.043 RESID 11 (E): CA 59.627 59.627 59.508 0.119 RESID 11 (E): CB 29.298 29.298 29.565 -0.267 RESID 11 (E): H 7.806 7.806 7.709 0.097 RESID 12 (I): N 117.297 117.297 120.137 -2.840 RESID 12 (I): HA 3.121 3.121 3.520 -0.399 RESID 12 (I): CA 65.774 65.774 65.855 -0.081 RESID 12 (I): CB 39.143 39.143 37.733 1.411 RESID 12 (I): H 7.401 7.401 7.730 -0.329 RESID 13 (I): N 117.560 117.560 119.276 -1.716 RESID 13 (I): HA 3.302 3.302 3.536 -0.234 RESID 13 (I): CA 66.420 66.420 65.773 0.647 RESID 13 (I): CB 37.714 37.714 37.508 0.206 RESID 13 (I): H 8.378 8.378 8.380 -0.002 RESID 14 (S): N 113.892 113.892 115.726 -1.834 RESID 14 (S): HA 3.889 3.889 4.004 -0.115 RESID 14 (S): CA 62.310 62.310 62.020 0.290 RESID 14 (S): CB 62.282 62.282 63.090 -0.808 RESID 14 (S): H 9.048 9.048 8.392 0.656 RESID 15 (R): N 118.890 118.890 121.290 -2.400 RESID 15 (R): HA 4.033 4.033 4.101 -0.068 RESID 15 (R): CA 59.496 59.496 59.711 -0.215 RESID 15 (R): CB 29.727 29.727 30.203 -0.476 RESID 15 (R): H 7.655 7.655 7.934 -0.279 RESID 16 (Y): N 119.757 119.757 121.495 -1.738 RESID 16 (Y): HA 4.146 4.146 4.213 -0.067 RESID 16 (Y): CA 61.265 61.265 61.195 0.070 RESID 16 (Y): CB 38.495 38.495 38.217 0.278 RESID 16 (Y): H 8.351 8.351 8.417 -0.066 RESID 17 (L): N 118.494 118.494 119.339 -0.845 RESID 17 (L): HA 3.375 3.375 3.766 -0.391 RESID 17 (L): CA 59.627 59.627 58.548 1.079 RESID 17 (L): CB 39.949 39.949 41.142 -1.193 RESID 17 (L): H 8.578 8.578 8.702 -0.124 RESID 18 (R): N 115.962 115.962 118.504 -2.542 RESID 18 (R): HA 3.858 3.858 3.963 -0.105 RESID 18 (R): CA 60.233 60.233 58.495 1.738 RESID 18 (R): CB 29.993 29.993 29.444 0.549 RESID 18 (R): H 8.044 8.044 7.848 0.196 RESID 19 (E): N 120.998 120.998 120.174 0.824 RESID 19 (E): HA 4.153 4.153 4.038 0.115 RESID 19 (E): CA 58.857 58.857 59.464 -0.607 RESID 19 (E): CB 29.661 29.661 29.317 0.344 RESID 19 (E): H 8.268 8.268 8.667 -0.399 RESID 20 (Q): N 119.903 119.903 117.472 2.431 RESID 20 (Q): HA 3.715 3.715 3.970 -0.255 RESID 20 (Q): CA 58.008 58.008 57.609 0.399 RESID 20 (Q): CB 28.666 28.666 28.276 0.391 RESID 20 (Q): H 8.193 8.193 8.000 0.193 RESID 21 (A): N 117.771 117.771 120.947 -3.176 RESID 21 (A): HA 3.985 3.985 4.026 -0.041 RESID 21 (A): CA 54.397 54.397 54.891 -0.494 RESID 21 (A): CB 20.022 20.022 18.928 1.094 RESID 21 (A): H 7.883 7.883 7.984 -0.102 RESID 22 (T): N 103.721 103.721 108.568 -4.847 RESID 22 (T): HA 4.279 4.279 4.222 0.057 RESID 22 (T): CA 62.357 62.357 63.183 -0.826 RESID 22 (T): CB 71.071 71.071 69.724 1.347 RESID 22 (T): H 8.024 8.024 8.107 -0.083 RESID 23 (G): N 111.610 111.610 110.939 0.671 RESID 23 (G): CA 45.574 45.574 45.552 0.022 RESID 23 (G): H 8.155 8.155 7.771 0.384 RESID 24 (A): N 123.004 123.004 121.692 1.312 RESID 24 (A): HA 4.526 4.526 4.717 -0.191 RESID 24 (A): CA 50.763 50.763 51.367 -0.604 RESID 24 (A): CB 20.186 20.186 21.189 -1.004 RESID 24 (A): H 7.763 7.763 7.732 0.031 RESID 25 (K): N 121.392 121.392 119.596 1.796 RESID 25 (K): HA 4.181 4.181 4.625 -0.444 RESID 25 (K): CA 55.729 55.729 54.849 0.880 RESID 25 (K): CB 33.175 33.175 34.347 -1.172 RESID 25 (K): H 8.349 8.349 8.176 0.173 RESID 26 (D): N 124.433 124.433 122.459 1.974 RESID 26 (D): HA 4.618 4.618 4.661 -0.043 RESID 26 (D): CA 53.735 53.735 53.902 -0.167 RESID 26 (D): CB 41.402 41.402 43.535 -2.133 RESID 26 (D): H 8.803 8.803 8.664 0.139 RESID 27 (T): N 116.332 116.332 115.280 1.052 RESID 27 (T): HA 4.249 4.249 4.232 0.017 RESID 27 (T): CA 61.268 61.268 62.050 -0.782 RESID 27 (T): CB 68.993 68.993 69.262 -0.269 RESID 27 (T): H 8.363 8.363 8.323 0.040 RESID 28 (K): N 125.551 125.551 122.622 2.929 RESID 28 (K): HA 4.437 4.437 4.325 0.112 RESID 28 (K): CA 55.188 55.188 55.867 -0.679 RESID 28 (K): CB 31.409 31.409 32.171 -0.762 RESID 28 (K): H 8.346 8.346 8.271 0.075 RESID 29 (P): HA 4.392 4.392 4.208 0.184 RESID 29 (P): CA 63.164 63.164 65.833 -2.669 RESID 29 (P): CB 31.904 31.904 31.963 -0.059 RESID 30 (M): N 121.136 121.136 113.485 7.651 RESID 30 (M): HA 4.381 4.381 4.442 -0.061 RESID 30 (M): CA 55.229 55.229 55.730 -0.501 RESID 30 (M): CB 33.819 33.819 34.874 -1.055 RESID 30 (M): H 8.585 8.585 8.633 -0.048 RESID 31 (G): N 109.849 109.849 106.029 3.820 RESID 31 (G): CA 44.983 44.983 44.568 0.415 RESID 31 (G): H 8.930 8.930 7.365 1.565 RESID 32 (R): N 121.001 121.001 121.370 -0.369 RESID 32 (R): HA 4.239 4.239 3.981 0.258 RESID 32 (R): CA 56.755 56.755 58.736 -1.981 RESID 32 (R): CB 30.110 30.110 30.160 -0.050 RESID 32 (R): H 8.447 8.447 8.828 -0.381 RESID 33 (S): N 119.991 119.991 112.938 7.053 RESID 33 (S): HA 4.386 4.386 4.298 0.088 RESID 33 (S): CA 58.502 58.502 59.120 -0.618 RESID 33 (S): CB 62.609 62.609 63.050 -0.441 RESID 33 (S): H 8.667 8.667 8.197 0.470 RESID 34 (G): N 108.582 108.582 109.163 -0.581 RESID 34 (G): CA 46.637 46.637 46.721 -0.084 RESID 34 (G): H 8.216 8.216 7.702 0.514 RESID 35 (A): N 123.445 123.445 127.304 -3.859 RESID 35 (A): HA 4.193 4.193 3.906 0.287 RESID 35 (A): CA 54.770 54.770 55.233 -0.463 RESID 35 (A): CB 18.437 18.437 18.732 -0.295 RESID 35 (A): H 8.506 8.506 7.976 0.530 RESID 36 (T): N 115.716 115.716 113.883 1.833 RESID 36 (T): HA 3.919 3.919 3.899 0.020 RESID 36 (T): CA 67.249 67.249 66.746 0.503 RESID 36 (T): CB 68.225 68.225 68.594 -0.369 RESID 36 (T): H 8.262 8.262 7.840 0.422 RESID 37 (S): N 117.911 117.911 117.037 0.874 RESID 37 (S): HA 3.869 3.869 4.051 -0.182 RESID 37 (S): CA 62.333 62.333 60.771 1.562 RESID 37 (S): CB 62.333 62.333 62.934 -0.601 RESID 37 (S): H 8.389 8.389 8.079 0.310 RESID 38 (R): N 120.924 120.924 123.633 -2.709 RESID 38 (R): HA 3.901 3.901 3.984 -0.083 RESID 38 (R): CA 59.923 59.923 59.322 0.601 RESID 38 (R): CB 29.759 29.759 30.229 -0.470 RESID 38 (R): H 8.278 8.278 8.265 0.013 RESID 39 (K): N 119.172 119.172 118.991 0.181 RESID 39 (K): HA 4.151 4.151 4.019 0.132 RESID 39 (K): CA 59.086 59.086 59.600 -0.514 RESID 39 (K): CB 32.807 32.807 32.121 0.686 RESID 39 (K): H 7.930 7.930 8.185 -0.255 RESID 40 (A): N 125.586 125.586 122.794 2.792 RESID 40 (A): HA 4.175 4.175 4.262 -0.087 RESID 40 (A): CA 55.633 55.633 55.125 0.508 RESID 40 (A): CB 18.675 18.675 18.333 0.342 RESID 40 (A): H 9.192 9.192 7.689 1.503 RESID 41 (L): N 120.080 120.080 120.077 0.003 RESID 41 (L): HA 3.930 3.930 3.830 0.100 RESID 41 (L): CA 58.169 58.169 57.898 0.271 RESID 41 (L): CB 41.683 41.683 41.788 -0.104 RESID 41 (L): H 8.209 8.209 7.815 0.394 RESID 42 (E): N 117.875 117.875 116.401 1.474 RESID 42 (E): HA 3.977 3.977 4.035 -0.058 RESID 42 (E): CA 59.335 59.335 59.196 0.139 RESID 42 (E): CB 29.176 29.176 28.966 0.210 RESID 42 (E): H 8.197 8.197 8.744 -0.547 RESID 43 (T): N 116.912 116.912 117.599 -0.687 RESID 43 (T): HA 3.793 3.793 4.132 -0.339 RESID 43 (T): CA 67.517 67.517 66.912 0.605 RESID 43 (T): CB 68.089 68.089 68.918 -0.829 RESID 43 (T): H 8.183 8.183 7.874 0.309 RESID 44 (L): N 123.099 123.099 121.875 1.224 RESID 44 (L): HA 3.699 3.699 3.926 -0.227 RESID 44 (L): CA 58.261 58.261 58.075 0.186 RESID 44 (L): CB 40.988 40.988 41.397 -0.409 RESID 44 (L): H 8.509 8.509 8.497 0.012 RESID 45 (R): N 116.885 116.885 117.552 -0.667 RESID 45 (R): HA 4.125 4.125 4.362 -0.237 RESID 45 (R): CA 59.617 59.617 59.135 0.482 RESID 45 (R): CB 30.423 30.423 29.611 0.812 RESID 45 (R): H 8.398 8.398 8.434 -0.036 RESID 46 (R): N 117.297 117.297 120.695 -3.398 RESID 46 (R): HA 4.229 4.229 4.148 0.081 RESID 46 (R): CA 58.427 58.427 58.998 -0.571 RESID 46 (R): CB 30.408 30.408 30.485 -0.077 RESID 46 (R): H 7.421 7.421 7.597 -0.176 RESID 47 (V): N 114.304 114.304 113.619 0.685 RESID 47 (V): HA 4.094 4.094 4.182 -0.088 RESID 47 (V): CA 63.242 63.242 64.515 -1.273 RESID 47 (V): CB 32.378 32.378 31.632 0.746 RESID 47 (V): H 8.515 8.515 8.201 0.314 RESID 48 (G): N 110.132 110.132 109.160 0.972 RESID 48 (G): CA 46.588 46.588 47.503 -0.915 RESID 48 (G): H 8.890 8.890 8.375 0.515 RESID 49 (D): N 121.292 121.292 123.122 -1.830 RESID 49 (D): HA 4.456 4.456 4.413 0.043 RESID 49 (D): CA 57.787 57.787 58.121 -0.334 RESID 49 (D): CB 40.912 40.912 40.801 0.111 RESID 49 (D): H 7.392 7.392 7.982 -0.590 RESID 50 (G): N 106.682 106.682 108.088 -1.406 RESID 50 (G): CA 46.932 46.932 47.359 -0.427 RESID 50 (G): H 8.132 8.132 8.198 -0.066 RESID 51 (V): N 121.747 121.747 123.124 -1.377 RESID 51 (V): HA 3.944 3.944 3.720 0.224 RESID 51 (V): CA 66.355 66.355 66.486 -0.131 RESID 51 (V): CB 31.594 31.594 31.460 0.134 RESID 51 (V): H 7.476 7.476 7.906 -0.430 RESID 52 (Q): N 118.494 118.494 119.593 -1.099 RESID 52 (Q): HA 3.913 3.913 4.058 -0.145 RESID 52 (Q): CA 60.391 60.391 59.030 1.361 RESID 52 (Q): CB 29.682 29.682 28.712 0.970 RESID 52 (Q): H 8.439 8.439 8.592 -0.153 RESID 53 (R): N 116.807 116.807 118.655 -1.848 RESID 53 (R): HA 4.163 4.163 4.080 0.083 RESID 53 (R): CA 59.086 59.086 58.306 0.780 RESID 53 (R): CB 30.009 30.009 29.508 0.502 RESID 53 (R): H 7.873 7.873 8.289 -0.416 RESID 54 (N): N 116.356 116.356 117.589 -1.233 RESID 54 (N): HA 4.448 4.448 4.585 -0.137 RESID 54 (N): CA 54.694 54.694 55.462 -0.768 RESID 54 (N): CB 38.302 38.302 38.480 -0.178 RESID 54 (N): H 8.123 8.123 8.315 -0.192 RESID 55 (H): N 114.809 114.809 118.270 -3.461 RESID 55 (H): HA 4.504 4.504 4.338 0.166 RESID 55 (H): CA 55.949 55.949 57.827 -1.878 RESID 55 (H): CB 28.341 28.341 30.289 -1.948 RESID 55 (H): H 7.558 7.558 8.494 -0.936 RESID 56 (E): N 121.943 121.943 120.713 1.230 RESID 56 (E): HA 3.640 3.640 3.544 0.096 RESID 56 (E): CA 61.360 61.360 60.247 1.113 RESID 56 (E): CB 30.006 30.006 29.218 0.788 RESID 56 (E): H 7.071 7.071 8.445 -1.374 RESID 57 (T): N 112.827 112.827 113.291 -0.464 RESID 57 (T): HA 3.984 3.984 4.119 -0.135 RESID 57 (T): CA 66.247 66.247 65.133 1.114 RESID 57 (T): CB 68.002 68.002 68.537 -0.535 RESID 57 (T): H 8.324 8.324 8.323 0.001 RESID 58 (A): N 126.520 126.520 123.599 2.921 RESID 58 (A): HA 4.147 4.147 4.124 0.023 RESID 58 (A): CA 54.707 54.707 54.328 0.379 RESID 58 (A): CB 17.734 17.734 18.131 -0.397 RESID 58 (A): H 7.910 7.910 7.380 0.530 RESID 59 (F): N 119.326 119.326 117.236 2.090 RESID 59 (F): HA 4.518 4.518 4.419 0.099 RESID 59 (F): CA 56.946 56.946 59.509 -2.563 RESID 59 (F): CB 34.583 34.583 38.514 -3.931 RESID 59 (F): H 9.017 9.017 7.807 1.210 RESID 60 (Q): N 119.670 119.670 119.130 0.540 RESID 60 (Q): HA 4.232 4.232 4.216 0.016 RESID 60 (Q): CA 59.359 59.359 59.756 -0.397 RESID 60 (Q): CB 28.009 28.009 27.866 0.143 RESID 60 (Q): H 8.678 8.678 8.707 -0.029 RESID 61 (G): N 106.140 106.140 105.942 0.198 RESID 61 (G): CA 47.085 47.085 46.852 0.233 RESID 61 (G): H 7.975 7.975 8.256 -0.281 RESID 62 (M): N 120.973 120.973 119.044 1.929 RESID 62 (M): HA 4.080 4.080 4.540 -0.460 RESID 62 (M): CA 58.752 58.752 57.562 1.190 RESID 62 (M): CB 33.824 33.824 33.379 0.445 RESID 62 (M): H 8.007 8.007 7.687 0.320 RESID 63 (L): N 119.043 119.043 122.310 -3.267 RESID 63 (L): HA 4.139 4.139 4.005 0.134 RESID 63 (L): CA 57.645 57.645 58.387 -0.742 RESID 63 (L): CB 42.173 42.173 41.795 0.378 RESID 63 (L): H 8.394 8.394 8.742 -0.348 RESID 64 (R): N 117.294 117.294 115.239 2.055 RESID 64 (R): HA 4.090 4.090 3.997 0.093 RESID 64 (R): CA 58.551 58.551 58.535 0.016 RESID 64 (R): CB 29.772 29.772 30.010 -0.238 RESID 64 (R): H 7.912 7.912 7.888 0.024 RESID 65 (K): N 116.840 116.840 117.987 -1.147 RESID 65 (K): HA 4.165 4.165 4.377 -0.212 RESID 65 (K): CA 57.175 57.175 56.904 0.271 RESID 65 (K): CB 32.299 32.299 32.821 -0.522 RESID 65 (K): H 7.506 7.506 7.699 -0.193 RESID 66 (L): N 119.257 119.257 120.664 -1.407 RESID 66 (L): HA 4.232 4.232 4.335 -0.103 RESID 66 (L): CA 55.442 55.442 56.212 -0.770 RESID 66 (L): CB 43.042 43.042 43.060 -0.019 RESID 66 (L): H 7.736 7.736 7.639 0.097 RESID 67 (D): N 119.743 119.743 114.356 5.387 RESID 67 (D): HA 4.457 4.457 4.332 0.125 RESID 67 (D): CA 53.850 53.850 57.093 -3.244 RESID 67 (D): CB 40.195 40.195 40.774 -0.579 RESID 67 (D): H 8.068 8.068 7.905 0.163 RESID 68 (I): N 120.055 120.055 117.580 2.475 RESID 68 (I): HA 3.870 3.870 3.920 -0.050 RESID 68 (I): CA 61.524 61.524 62.049 -0.525 RESID 68 (I): CB 37.986 37.986 37.148 0.838 RESID 68 (I): H 8.275 8.275 8.161 0.114 RESID 69 (K): N 126.186 126.186 123.990 2.196 RESID 69 (K): HA 4.481 4.481 4.338 0.143 RESID 69 (K): CA 56.304 56.304 56.395 -0.091 RESID 69 (K): CB 34.136 34.136 33.613 0.523 RESID 69 (K): H 9.722 9.722 9.071 0.651 RESID 70 (N): N 115.056 115.056 115.705 -0.649 RESID 70 (N): HA 4.700 4.700 4.795 -0.095 RESID 70 (N): CA 51.977 51.977 52.291 -0.314 RESID 70 (N): CB 39.474 39.474 39.428 0.046 RESID 70 (N): H 7.959 7.959 8.045 -0.086 RESID 71 (E): N 118.214 118.214 119.399 -1.185 RESID 71 (E): HA 3.967 3.967 3.882 0.085 RESID 71 (E): CA 59.354 59.354 60.201 -0.847 RESID 71 (E): CB 29.520 29.520 29.610 -0.090 RESID 71 (E): H 8.831 8.831 8.906 -0.075 RESID 72 (D): N 120.319 120.319 118.439 1.880 RESID 72 (D): HA 4.422 4.422 4.352 0.070 RESID 72 (D): CA 57.036 57.036 57.553 -0.517 RESID 72 (D): CB 39.945 39.945 40.734 -0.790 RESID 72 (D): H 8.167 8.167 8.032 0.135 RESID 73 (D): N 119.793 119.793 119.684 0.109 RESID 73 (D): HA 4.521 4.521 4.423 0.098 RESID 73 (D): CA 56.337 56.337 57.306 -0.969 RESID 73 (D): CB 41.927 41.927 40.673 1.254 RESID 73 (D): H 8.153 8.153 7.795 0.358 RESID 74 (V): N 117.572 117.572 120.738 -3.166 RESID 74 (V): HA 3.714 3.714 3.556 0.158 RESID 74 (V): CA 65.498 65.498 66.563 -1.065 RESID 74 (V): CB 31.077 31.077 31.617 -0.540 RESID 74 (V): H 7.629 7.629 7.467 0.162 RESID 75 (K): N 119.403 119.403 117.905 1.498 RESID 75 (K): HA 4.154 4.154 4.056 0.098 RESID 75 (K): CA 59.034 59.034 59.237 -0.203 RESID 75 (K): CB 31.909 31.909 32.100 -0.191 RESID 75 (K): H 7.961 7.961 8.314 -0.353 RESID 76 (S): N 114.355 114.355 116.180 -1.825 RESID 76 (S): HA 4.453 4.453 4.261 0.192 RESID 76 (S): CA 60.061 60.061 61.402 -1.341 RESID 76 (S): CB 63.023 63.023 63.126 -0.103 RESID 76 (S): H 7.919 7.919 7.878 0.041 RESID 77 (L): N 121.954 121.954 121.563 0.391 RESID 77 (L): HA 4.230 4.230 4.075 0.155 RESID 77 (L): CA 56.764 56.764 57.480 -0.716 RESID 77 (L): CB 41.695 41.695 41.608 0.087 RESID 77 (L): H 7.883 7.883 8.300 -0.417 RESID 78 (S): N 115.268 115.268 114.088 1.180 RESID 78 (S): HA 3.962 3.962 4.062 -0.100 RESID 78 (S): CA 62.337 62.337 61.693 0.644 RESID 78 (S): CB 62.218 62.218 62.930 -0.712 RESID 78 (S): H 8.185 8.185 7.879 0.306 RESID 79 (R): N 119.021 119.021 119.716 -0.695 RESID 79 (R): HA 4.090 4.090 4.072 0.018 RESID 79 (R): CA 58.849 58.849 58.611 0.238 RESID 79 (R): CB 29.930 29.930 29.859 0.071 RESID 79 (R): H 7.684 7.684 7.716 -0.032 RESID 80 (V): N 116.979 116.979 120.091 -3.112 RESID 80 (V): HA 3.953 3.953 4.107 -0.154 RESID 80 (V): CA 64.228 64.228 65.430 -1.202 RESID 80 (V): CB 32.210 32.210 32.172 0.038 RESID 80 (V): H 7.479 7.479 7.939 -0.460 RESID 81 (M): N 117.822 117.822 119.384 -1.562 RESID 81 (M): HA 4.053 4.053 4.095 -0.042 RESID 81 (M): CA 58.322 58.322 57.608 0.714 RESID 81 (M): CB 32.555 32.555 31.473 1.082 RESID 81 (M): H 8.104 8.104 8.170 -0.066 RESID 82 (I): N 116.348 116.348 117.890 -1.542 RESID 82 (I): HA 3.815 3.815 3.712 0.103 RESID 82 (I): CA 63.653 63.653 64.851 -1.198 RESID 82 (I): CB 37.879 37.879 37.364 0.515 RESID 82 (I): H 7.789 7.789 8.245 -0.456 RESID 83 (H): N 118.994 118.994 118.606 0.388 RESID 83 (H): HA 4.409 4.409 4.408 0.001 RESID 83 (H): CA 58.245 58.245 59.342 -1.097 RESID 83 (H): CB 29.735 29.735 29.303 0.432 RESID 83 (H): H 7.543 7.543 7.619 -0.076 RESID 84 (V): N 117.112 117.112 119.205 -2.093 RESID 84 (V): HA 3.631 3.631 3.685 -0.054 RESID 84 (V): CA 64.628 64.628 65.515 -0.887 RESID 84 (V): CB 31.904 31.904 31.509 0.395 RESID 84 (V): H 7.713 7.713 7.433 0.280 RESID 85 (F): N 115.531 115.531 117.116 -1.585 RESID 85 (F): HA 4.733 4.733 4.628 0.105 RESID 85 (F): CA 57.326 57.326 56.382 0.944 RESID 85 (F): CB 39.507 39.507 37.342 2.165 RESID 85 (F): H 7.743 7.743 7.428 0.316 RESID 86 (S): N 114.812 114.812 117.124 -2.312 RESID 86 (S): HA 4.275 4.275 4.223 0.052 RESID 86 (S): CA 59.832 59.832 61.142 -1.310 RESID 86 (S): CB 63.482 63.482 63.454 0.028 RESID 86 (S): H 7.634 7.634 7.688 -0.054 RESID 87 (D): N 120.986 120.986 121.427 -0.441 RESID 87 (D): HA 4.491 4.491 4.579 -0.088 RESID 87 (D): CA 54.032 54.032 55.334 -1.302 RESID 87 (D): CB 40.411 40.411 41.137 -0.726 RESID 87 (D): H 8.043 8.043 7.984 0.059 RESID 88 (G): N 108.171 108.171 109.678 -1.507 RESID 88 (G): CA 44.981 44.981 44.985 -0.004 RESID 88 (G): H 8.163 8.163 8.403 -0.240 RESID 89 (V): N 121.716 121.716 114.673 7.043 RESID 89 (V): HA 3.879 3.879 3.979 -0.100 RESID 89 (V): CA 62.471 62.471 58.923 3.548 RESID 89 (V): CB 32.418 32.418 33.909 -1.491 RESID 89 (V): H 7.886 7.886 6.863 1.023 RESID 90 (T): N 121.669 121.669 114.151 7.518 RESID 90 (T): HA 3.657 3.657 3.469 0.188 RESID 90 (T): CA 62.473 62.473 62.113 0.360 RESID 90 (T): CB 68.528 68.528 68.004 0.524 RESID 90 (T): H 8.201 8.201 7.785 0.416 RESID 91 (N): HA 4.162 4.162 4.493 -0.331 RESID 91 (N): CA 51.748 51.748 52.838 -1.090 RESID 91 (N): CB 39.645 39.645 36.581 3.064 RESID 91 (N): H 8.826 8.826 7.964 0.862 RESID 92 (W): N 118.437 118.437 123.333 -4.896 RESID 92 (W): HA 4.739 4.739 4.297 0.442 RESID 92 (W): CA 60.233 60.233 59.750 0.483 RESID 92 (W): CB 30.167 30.167 28.720 1.447 RESID 92 (W): H 8.942 8.942 8.000 0.942 RESID 93 (G): N 108.154 108.154 107.476 0.678 RESID 93 (G): CA 47.544 47.544 46.828 0.716 RESID 93 (G): H 8.697 8.697 8.722 -0.025 RESID 94 (R): N 122.547 122.547 121.098 1.449 RESID 94 (R): HA 4.072 4.072 4.152 -0.080 RESID 94 (R): CA 58.556 58.556 57.956 0.600 RESID 94 (R): CB 30.201 30.201 29.328 0.873 RESID 94 (R): H 8.353 8.353 7.927 0.426 RESID 95 (I): N 120.130 120.130 120.206 -0.076 RESID 95 (I): HA 3.708 3.708 4.000 -0.292 RESID 95 (I): CA 65.511 65.511 64.016 1.495 RESID 95 (I): CB 37.486 37.486 36.936 0.550 RESID 95 (I): H 7.545 7.545 7.851 -0.306 RESID 96 (V): N 119.403 119.403 120.228 -0.825 RESID 96 (V): HA 3.723 3.723 3.760 -0.037 RESID 96 (V): CA 67.249 67.249 67.466 -0.217 RESID 96 (V): CB 31.001 31.001 31.294 -0.293 RESID 96 (V): H 8.990 8.990 7.957 1.033 RESID 97 (T): N 122.016 122.016 116.867 5.149 RESID 97 (T): HA 3.784 3.784 3.970 -0.186 RESID 97 (T): CA 68.159 68.159 67.476 0.683 RESID 97 (T): CB 67.212 67.212 68.649 -1.437 RESID 97 (T): H 8.605 8.605 8.200 0.405 RESID 98 (L): N 122.476 122.476 123.596 -1.120 RESID 98 (L): HA 3.805 3.805 4.052 -0.247 RESID 98 (L): CA 58.818 58.818 58.429 0.389 RESID 98 (L): CB 41.158 41.158 41.763 -0.605 RESID 98 (L): H 7.769 7.769 8.237 -0.468 RESID 99 (I): N 117.997 117.997 118.035 -0.038 RESID 99 (I): HA 3.509 3.509 3.716 -0.207 RESID 99 (I): CA 66.261 66.261 65.507 0.754 RESID 99 (I): CB 38.350 38.350 37.337 1.013 RESID 99 (I): H 8.175 8.175 8.045 0.130 RESID 100 (S): N 116.934 116.934 117.194 -0.260 RESID 100 (S): HA 4.447 4.447 4.403 0.044 RESID 100 (S): CA 63.290 63.290 61.636 1.654 RESID 100 (S): CB 62.867 62.867 62.890 -0.023 RESID 100 (S): H 8.989 8.989 8.450 0.539 RESID 101 (F): N 124.640 124.640 122.000 2.640 RESID 101 (F): HA 3.420 3.420 4.040 -0.620 RESID 101 (F): CA 60.499 60.499 59.739 0.760 RESID 101 (F): CB 37.333 37.333 38.459 -1.126 RESID 101 (F): H 8.513 8.513 8.540 -0.027 RESID 102 (G): N 106.116 106.116 107.337 -1.221 RESID 102 (G): CA 48.166 48.166 47.056 1.110 RESID 102 (G): H 8.111 8.111 8.339 -0.228 RESID 103 (A): N 124.560 124.560 124.588 -0.028 RESID 103 (A): HA 3.780 3.780 3.929 -0.149 RESID 103 (A): CA 55.646 55.646 54.735 0.911 RESID 103 (A): CB 18.476 18.476 18.498 -0.023 RESID 103 (A): H 8.437 8.437 8.328 0.109 RESID 104 (F): N 120.981 120.981 120.064 0.917 RESID 104 (F): HA 3.989 3.989 4.171 -0.182 RESID 104 (F): CA 62.258 62.258 60.590 1.668 RESID 104 (F): CB 39.949 39.949 39.214 0.735 RESID 104 (F): H 8.213 8.213 8.157 0.056 RESID 105 (V): N 120.473 120.473 119.190 1.283 RESID 105 (V): HA 3.236 3.236 3.284 -0.048 RESID 105 (V): CA 66.348 66.348 66.442 -0.094 RESID 105 (V): CB 30.720 30.720 30.866 -0.146 RESID 105 (V): H 8.513 8.513 8.189 0.324 RESID 106 (A): N 123.948 123.948 122.987 0.961 RESID 106 (A): HA 3.660 3.660 3.805 -0.145 RESID 106 (A): CA 55.607 55.607 55.476 0.131 RESID 106 (A): CB 18.003 18.003 18.001 0.002 RESID 106 (A): H 8.807 8.807 8.103 0.704 RESID 107 (K): N 115.836 115.836 118.316 -2.480 RESID 107 (K): HA 3.733 3.733 3.855 -0.122 RESID 107 (K): CA 60.462 60.462 59.859 0.603 RESID 107 (K): CB 31.907 31.907 32.135 -0.228 RESID 107 (K): H 7.934 7.934 7.799 0.135 RESID 108 (H): N 120.459 120.459 119.327 1.132 RESID 108 (H): HA 4.212 4.212 4.242 -0.030 RESID 108 (H): CA 59.623 59.623 59.423 0.200 RESID 108 (H): CB 29.838 29.838 29.597 0.241 RESID 108 (H): H 7.254 7.254 7.291 -0.037 RESID 109 (L): N 118.336 118.336 120.507 -2.171 RESID 109 (L): HA 3.640 3.640 3.792 -0.152 RESID 109 (L): CA 56.945 56.945 58.121 -1.176 RESID 109 (L): CB 39.709 39.709 41.633 -1.924 RESID 109 (L): H 8.709 8.709 8.581 0.128 RESID 110 (K): N 118.036 118.036 118.862 -0.826 RESID 110 (K): HA 3.944 3.944 3.916 0.028 RESID 110 (K): CA 58.967 58.967 59.609 -0.642 RESID 110 (K): CB 32.220 32.220 32.264 -0.044 RESID 110 (K): H 7.752 7.752 8.226 -0.474 RESID 111 (T): N 115.985 115.985 116.379 -0.394 RESID 111 (T): HA 3.990 3.990 3.988 0.002 RESID 111 (T): CA 65.921 65.921 66.013 -0.091 RESID 111 (T): CB 68.611 68.611 68.757 -0.146 RESID 111 (T): H 7.832 7.832 7.718 0.114 RESID 112 (I): N 112.606 112.606 113.740 -1.134 RESID 112 (I): HA 4.454 4.454 4.165 0.289 RESID 112 (I): CA 60.922 60.922 61.215 -0.292 RESID 112 (I): CB 36.813 36.813 37.413 -0.600 RESID 112 (I): H 7.262 7.262 7.687 -0.425 RESID 113 (N): N 116.297 116.297 115.662 0.635 RESID 113 (N): HA 4.576 4.576 4.389 0.187 RESID 113 (N): CA 54.653 54.653 54.991 -0.338 RESID 113 (N): CB 36.497 36.497 36.270 0.227 RESID 113 (N): H 7.816 7.816 7.966 -0.150 RESID 114 (Q): N 117.958 117.958 116.908 1.050 RESID 114 (Q): HA 4.739 4.739 4.474 0.265 RESID 114 (Q): CA 54.079 54.079 54.551 -0.472 RESID 114 (Q): CB 28.840 28.840 27.346 1.494 RESID 114 (Q): H 8.522 8.522 8.316 0.206 RESID 115 (E): N 120.597 120.597 121.672 -1.075 RESID 115 (E): HA 3.646 3.646 3.908 -0.262 RESID 115 (E): CA 59.569 59.569 59.824 -0.255 RESID 115 (E): CB 29.061 29.061 29.388 -0.327 RESID 115 (E): H 8.881 8.881 7.770 1.111 RESID 116 (S): N 115.352 115.352 114.535 0.817 RESID 116 (S): HA 4.250 4.250 4.157 0.093 RESID 116 (S): CA 60.593 60.593 60.927 -0.334 RESID 116 (S): CB 62.231 62.231 62.770 -0.539 RESID 116 (S): H 8.702 8.702 8.535 0.167 RESID 117 (S): N 116.944 116.944 118.814 -1.870 RESID 117 (S): HA 4.461 4.461 4.176 0.285 RESID 117 (S): CA 60.219 60.219 60.585 -0.366 RESID 117 (S): CB 64.116 64.116 62.989 1.127 RESID 117 (S): H 7.963 7.963 7.677 0.286 RESID 118 (I): N 122.505 122.505 121.724 0.781 RESID 118 (I): HA 3.419 3.419 3.558 -0.139 RESID 118 (I): CA 66.227 66.227 65.460 0.767 RESID 118 (I): CB 36.723 36.723 37.608 -0.885 RESID 118 (I): H 7.945 7.945 7.578 0.367 RESID 119 (E): N 119.604 119.604 119.316 0.288 RESID 119 (E): HA 4.244 4.244 4.141 0.103 RESID 119 (E): CA 61.540 61.540 61.201 0.339 RESID 119 (E): CB 26.092 26.092 27.680 -1.588 RESID 119 (E): H 8.244 8.244 7.862 0.382 RESID 120 (P): HA 4.446 4.446 4.278 0.168 RESID 120 (P): CA 65.583 65.583 65.406 0.177 RESID 120 (P): CB 30.167 30.167 31.380 -1.213 RESID 121 (L): N 120.974 120.974 120.371 0.603 RESID 121 (L): HA 3.990 3.990 4.090 -0.100 RESID 121 (L): CA 58.436 58.436 57.581 0.855 RESID 121 (L): CB 40.988 40.988 41.749 -0.761 RESID 121 (L): H 7.587 7.587 8.133 -0.546 RESID 122 (A): N 121.982 121.982 121.375 0.607 RESID 122 (A): HA 3.743 3.743 3.894 -0.151 RESID 122 (A): CA 55.233 55.233 55.293 -0.060 RESID 122 (A): CB 17.687 17.687 17.856 -0.169 RESID 122 (A): H 8.593 8.593 8.297 0.296 RESID 123 (E): N 120.516 120.516 118.500 2.016 RESID 123 (E): HA 3.862 3.862 3.893 -0.031 RESID 123 (E): CA 59.995 59.995 59.491 0.504 RESID 123 (E): CB 29.298 29.298 29.546 -0.248 RESID 123 (E): H 8.568 8.568 8.250 0.318 RESID 124 (S): N 116.054 116.054 116.104 -0.050 RESID 124 (S): HA 4.367 4.367 4.254 0.113 RESID 124 (S): CA 62.240 62.240 62.404 -0.164 RESID 124 (S): CB 63.074 63.074 62.806 0.268 RESID 124 (S): H 8.282 8.282 7.964 0.318 RESID 125 (I): N 120.575 120.575 122.038 -1.463 RESID 125 (I): HA 3.627 3.627 3.825 -0.198 RESID 125 (I): CA 64.655 64.655 64.597 0.058 RESID 125 (I): CB 37.413 37.413 36.846 0.567 RESID 125 (I): H 8.343 8.343 8.516 -0.173 RESID 126 (T): N 116.459 116.459 115.902 0.557 RESID 126 (T): HA 3.482 3.482 4.058 -0.576 RESID 126 (T): CA 68.679 68.679 67.198 1.481 RESID 126 (T): CB 67.075 67.075 68.001 -0.926 RESID 126 (T): H 8.056 8.056 8.289 -0.233 RESID 127 (D): N 120.236 120.236 122.282 -2.046 RESID 127 (D): HA 4.481 4.481 4.699 -0.218 RESID 127 (D): CA 58.322 58.322 57.818 0.504 RESID 127 (D): CB 41.822 41.822 41.022 0.800 RESID 127 (D): H 8.813 8.813 8.409 0.405 RESID 128 (V): N 116.904 116.904 119.371 -2.467 RESID 128 (V): HA 3.677 3.677 3.802 -0.125 RESID 128 (V): CA 66.346 66.346 66.375 -0.029 RESID 128 (V): CB 31.351 31.351 31.443 -0.092 RESID 128 (V): H 7.949 7.949 8.083 -0.134 RESID 129 (L): N 121.043 121.043 121.761 -0.718 RESID 129 (L): HA 3.819 3.819 3.861 -0.042 RESID 129 (L): CA 58.742 58.742 58.339 0.403 RESID 129 (L): CB 42.370 42.370 41.867 0.503 RESID 129 (L): H 8.198 8.198 8.075 0.123 RESID 130 (V): N 114.370 114.370 117.588 -3.218 RESID 130 (V): HA 3.525 3.525 3.811 -0.286 RESID 130 (V): CA 66.004 66.004 65.714 0.290 RESID 130 (V): CB 31.320 31.320 31.107 0.213 RESID 130 (V): H 8.858 8.858 8.402 0.456 RESID 131 (R): N 115.890 115.890 120.624 -4.734 RESID 131 (R): HA 4.284 4.284 4.104 0.180 RESID 131 (R): CA 59.255 59.255 58.894 0.361 RESID 131 (R): CB 30.009 30.009 30.079 -0.070 RESID 131 (R): H 8.619 8.619 8.321 0.298 RESID 132 (T): N 106.654 106.654 108.459 -1.805 RESID 132 (T): HA 4.464 4.464 4.400 0.064 RESID 132 (T): CA 64.081 64.081 62.780 1.301 RESID 132 (T): CB 69.870 69.870 70.006 -0.136 RESID 132 (T): H 7.530 7.530 7.715 -0.185 RESID 133 (K): N 117.426 117.426 119.884 -2.458 RESID 133 (K): HA 5.029 5.029 4.882 0.147 RESID 133 (K): CA 53.009 53.009 54.729 -1.720 RESID 133 (K): CB 31.044 31.044 32.756 -1.712 RESID 133 (K): H 7.691 7.691 7.762 -0.071 RESID 134 (R): N 120.904 120.904 120.859 0.045 RESID 134 (R): HA 3.679 3.679 3.960 -0.281 RESID 134 (R): CA 61.456 61.456 59.977 1.479 RESID 134 (R): CB 30.261 30.261 29.373 0.888 RESID 134 (R): H 7.341 7.341 7.466 -0.125 RESID 135 (D): N 114.262 114.262 119.554 -5.292 RESID 135 (D): HA 4.238 4.238 4.322 -0.084 RESID 135 (D): CA 57.595 57.595 57.590 0.005 RESID 135 (D): CB 39.961 39.961 39.944 0.017 RESID 135 (D): H 8.386 8.386 8.713 -0.327 RESID 136 (W): N 121.564 121.564 119.316 2.248 RESID 136 (W): HA 3.858 3.858 4.319 -0.461 RESID 136 (W): CA 62.373 62.373 60.001 2.372 RESID 136 (W): CB 28.807 28.807 29.335 -0.528 RESID 136 (W): H 7.844 7.844 7.807 0.037 RESID 137 (L): N 117.395 117.395 119.337 -1.942 RESID 137 (L): HA 3.461 3.461 3.930 -0.469 RESID 137 (L): CA 58.325 58.325 58.147 0.178 RESID 137 (L): CB 42.979 42.979 41.545 1.434 RESID 137 (L): H 8.623 8.623 8.228 0.395 RESID 138 (V): N 118.341 118.341 118.170 0.171 RESID 138 (V): HA 3.586 3.586 3.821 -0.235 RESID 138 (V): CA 66.501 66.501 65.303 1.198 RESID 138 (V): CB 31.588 31.588 32.017 -0.430 RESID 138 (V): H 8.631 8.631 7.895 0.736 RESID 139 (K): N 122.096 122.096 120.241 1.855 RESID 139 (K): HA 3.941 3.941 4.102 -0.161 RESID 139 (K): CA 58.925 58.925 58.556 0.369 RESID 139 (K): CB 31.752 31.752 32.395 -0.643 RESID 139 (K): H 7.695 7.695 8.351 -0.656 RESID 140 (Q): N 115.416 115.416 115.240 0.176 RESID 140 (Q): HA 3.970 3.970 4.538 -0.568 RESID 140 (Q): CA 54.309 54.309 54.578 -0.269 RESID 140 (Q): CB 27.174 27.174 29.976 -2.802 RESID 140 (Q): H 7.344 7.344 8.006 -0.662 RESID 141 (R): N 110.160 110.160 117.445 -7.285 RESID 141 (R): HA 3.899 3.899 4.030 -0.131 RESID 141 (R): CA 57.400 57.400 56.471 0.929 RESID 141 (R): CB 25.640 25.640 27.508 -1.868 RESID 141 (R): H 7.677 7.677 7.521 0.156 RESID 142 (G): N 107.741 107.741 109.073 -1.332 RESID 142 (G): CA 45.633 45.633 46.652 -1.019 RESID 142 (G): H 8.931 8.931 8.688 0.243 RESID 143 (W): N 123.871 123.871 120.278 3.593 RESID 143 (W): HA 4.273 4.273 4.298 -0.025 RESID 143 (W): CA 59.317 59.317 59.396 -0.079 RESID 143 (W): CB 28.435 28.435 29.238 -0.803 RESID 143 (W): H 9.004 9.004 7.718 1.286 RESID 144 (D): N 119.481 119.481 119.693 -0.212 RESID 144 (D): HA 4.553 4.553 4.302 0.251 RESID 144 (D): CA 57.825 57.825 58.128 -0.303 RESID 144 (D): CB 40.435 40.435 40.086 0.350 RESID 144 (D): H 8.071 8.071 8.083 -0.012 RESID 145 (G): N 109.653 109.653 107.158 2.495 RESID 145 (G): CA 46.856 46.856 46.640 0.216 RESID 145 (G): H 7.493 7.493 8.479 -0.986 RESID 146 (F): N 124.053 124.053 123.193 0.860 RESID 146 (F): HA 2.455 2.455 3.875 -1.420 RESID 146 (F): CA 60.349 60.349 61.521 -1.172 RESID 146 (F): CB 38.607 38.607 39.279 -0.672 RESID 146 (F): H 7.257 7.257 7.937 -0.680 RESID 147 (V): N 116.525 116.525 118.020 -1.495 RESID 147 (V): HA 3.298 3.298 3.742 -0.444 RESID 147 (V): CA 66.080 66.080 66.096 -0.016 RESID 147 (V): CB 31.904 31.904 31.244 0.660 RESID 147 (V): H 7.700 7.700 7.632 0.068 RESID 148 (E): N 118.404 118.404 119.320 -0.916 RESID 148 (E): HA 3.985 3.985 4.019 -0.034 RESID 148 (E): CA 58.933 58.933 58.816 0.117 RESID 148 (E): CB 29.535 29.535 29.033 0.502 RESID 148 (E): H 7.801 7.801 7.634 0.167 RESID 149 (F): N 120.305 120.305 121.293 -0.988 RESID 149 (F): HA 3.970 3.970 4.129 -0.159 RESID 149 (F): CA 61.341 61.341 60.933 0.408 RESID 149 (F): CB 39.011 39.011 39.180 -0.169 RESID 149 (F): H 8.358 8.358 8.217 0.141 RESID 150 (F): N 112.582 112.582 114.152 -1.570 RESID 150 (F): HA 4.255 4.255 4.255 -0.000 RESID 150 (F): CA 59.075 59.075 58.851 0.224 RESID 150 (F): CB 39.487 39.487 38.753 0.734 RESID 150 (F): H 6.927 6.927 7.470 -0.543 RESID 151 (H): N 118.966 118.966 115.388 3.578 RESID 151 (H): HA 4.370 4.370 4.308 0.062 RESID 151 (H): CA 56.788 56.788 56.750 0.038 RESID 151 (H): CB 28.827 28.827 27.707 1.120 RESID 151 (H): H 7.483 7.483 7.697 -0.214 RESID 152 (V): N 120.499 120.499 117.937 2.562 RESID 152 (V): HA 3.950 3.950 3.949 0.001 RESID 152 (V): CA 62.110 62.110 65.315 -3.205 RESID 152 (V): CB 32.593 32.593 32.556 0.037 RESID 152 (V): H 8.103 8.103 8.191 -0.088 RESID 153 (E): N 123.580 123.580 119.193 4.387 RESID 153 (E): HA 4.162 4.162 4.360 -0.198 RESID 153 (E): CA 56.433 56.433 55.302 1.131 RESID 153 (E): CB 30.101 30.101 29.382 0.719 RESID 153 (E): H 8.446 8.446 8.359 0.087 RESID 154 (D): N 120.964 120.964 120.572 0.392 RESID 154 (D): HA 4.565 4.565 4.552 0.013 RESID 154 (D): CA 54.106 54.106 53.956 0.150 RESID 154 (D): CB 40.836 40.836 41.267 -0.431 RESID 154 (D): H 8.325 8.325 8.159 0.166 RESID 155 (L): N 122.311 122.311 117.159 5.152 RESID 155 (L): HA 4.230 4.230 4.587 -0.357 RESID 155 (L): CA 55.340 55.340 54.733 0.607 RESID 155 (L): CB 42.094 42.094 41.653 0.441 RESID 155 (L): H 8.210 8.210 8.210 0.000 RESID 156 (E): N 120.023 120.023 117.040 2.983 RESID 156 (E): HA 4.218 4.218 4.261 -0.043 RESID 156 (E): CA 56.831 56.831 57.244 -0.413 RESID 156 (E): CB 29.930 29.930 28.574 1.356 RESID 156 (E): H 8.396 8.396 8.418 -0.022 RESID 157 (G): N 109.371 109.371 109.023 0.348 RESID 157 (G): CA 45.327 45.327 44.904 0.423 RESID 157 (G): H 8.323 8.323 8.242 0.081 RESID 158 (G): N 108.074 108.074 112.776 -4.702 RESID 158 (G): CA 45.061 45.061 44.379 0.682 RESID 158 (G): H 8.226 8.226 7.916 0.310 RESID 159 (H): N 117.875 117.875 118.574 -0.699 RESID 159 (H): HA 4.551 4.551 4.187 0.364 RESID 159 (H): CA 55.600 55.600 58.010 -2.410 RESID 159 (H): CB 29.800 29.800 28.849 0.951 RESID 159 (H): H 8.210 8.210 8.530 -0.320 RESID 161 (H): N 125.094 125.094 123.956 1.138 RESID 161 (H): HA 4.585 4.585 4.804 -0.219 RESID 161 (H): H 8.162 8.162 8.350 -0.188 N HA C CA CB H RESID 3 (D): 0.502 0.076 ----- -0.466 -0.317 -0.032 RESID 4 (E): 2.295 0.146 ----- -0.353 -0.571 -0.187 RESID 5 (L): -0.688 0.263 ----- -0.099 -0.616 0.158 RESID 6 (Y): 4.786 -0.382 ----- 0.994 0.254 0.044 RESID 7 (R): 0.417 -0.070 ----- 0.274 -0.300 0.486 RESID 8 (Q): -1.196 -0.021 ----- -0.479 0.083 0.319 RESID 9 (S): -3.008 0.173 ----- 0.566 0.308 -0.146 RESID 10 (L): -3.387 0.090 ----- -0.754 -0.264 0.202 RESID 11 (E): 1.126 -0.043 ----- 0.119 -0.267 0.097 RESID 12 (I): -2.840 -0.399 ----- -0.081 1.411 -0.329 RESID 13 (I): -1.716 -0.234 ----- 0.647 0.206 -0.002 RESID 14 (S): -1.834 -0.115 ----- 0.290 -0.808 0.656 RESID 15 (R): -2.400 -0.068 ----- -0.215 -0.476 -0.279 RESID 16 (Y): -1.738 -0.067 ----- 0.070 0.278 -0.066 RESID 17 (L): -0.845 -0.391 ----- 1.079 -1.193 -0.124 RESID 18 (R): -2.542 -0.105 ----- 1.738 0.549 0.196 RESID 19 (E): 0.824 0.115 ----- -0.607 0.344 -0.399 RESID 20 (Q): 2.431 -0.255 ----- 0.399 0.391 0.193 RESID 21 (A): -3.176 -0.041 ----- -0.494 1.094 -0.102 RESID 22 (T): -4.847 0.057 ----- -0.826 1.347 -0.083 RESID 23 (G): 0.671 ----- ----- 0.022 ----- 0.384 RESID 24 (A): 1.312 -0.191 ----- -0.604 -1.004 0.031 RESID 25 (K): 1.796 -0.444 ----- 0.880 -1.172 0.173 RESID 26 (D): 1.974 -0.043 ----- -0.167 -2.133 0.139 RESID 27 (T): 1.052 0.017 ----- -0.782 -0.269 0.040 RESID 28 (K): 2.929 0.112 ----- -0.679 -0.762 0.075 RESID 29 (P): ----- 0.184 ----- -2.669 -0.059 ----- RESID 30 (M): 7.651 -0.061 ----- -0.501 -1.055 -0.048 RESID 31 (G): 3.820 ----- ----- 0.415 ----- 1.565 RESID 32 (R): -0.369 0.258 ----- -1.981 -0.050 -0.381 RESID 33 (S): 7.053 0.088 ----- -0.618 -0.441 0.470 RESID 34 (G): -0.581 ----- ----- -0.084 ----- 0.514 RESID 35 (A): -3.859 0.287 ----- -0.463 -0.295 0.530 RESID 36 (T): 1.833 0.020 ----- 0.503 -0.369 0.422 RESID 37 (S): 0.874 -0.182 ----- 1.562 -0.601 0.310 RESID 38 (R): -2.709 -0.083 ----- 0.601 -0.470 0.013 RESID 39 (K): 0.181 0.132 ----- -0.514 0.686 -0.255 RESID 40 (A): 2.792 -0.087 ----- 0.508 0.342 1.503 RESID 41 (L): 0.003 0.100 ----- 0.271 -0.104 0.394 RESID 42 (E): 1.474 -0.058 ----- 0.139 0.210 -0.547 RESID 43 (T): -0.687 -0.339 ----- 0.605 -0.829 0.309 RESID 44 (L): 1.224 -0.227 ----- 0.186 -0.409 0.012 RESID 45 (R): -0.667 -0.237 ----- 0.482 0.812 -0.036 RESID 46 (R): -3.398 0.081 ----- -0.571 -0.077 -0.176 RESID 47 (V): 0.685 -0.088 ----- -1.273 0.746 0.314 RESID 48 (G): 0.972 ----- ----- -0.915 ----- 0.515 RESID 49 (D): -1.830 0.043 ----- -0.334 0.111 -0.590 RESID 50 (G): -1.406 ----- ----- -0.427 ----- -0.066 RESID 51 (V): -1.377 0.224 ----- -0.131 0.134 -0.430 RESID 52 (Q): -1.099 -0.145 ----- 1.361 0.970 -0.153 RESID 53 (R): -1.848 0.083 ----- 0.780 0.502 -0.416 RESID 54 (N): -1.233 -0.137 ----- -0.768 -0.178 -0.192 RESID 55 (H): -3.461 0.166 ----- -1.878 -1.948 -0.936 RESID 56 (E): 1.230 0.096 ----- 1.113 0.788 -1.374 RESID 57 (T): -0.464 -0.135 ----- 1.114 -0.535 0.001 RESID 58 (A): 2.921 0.023 ----- 0.379 -0.397 0.530 RESID 59 (F): 2.090 0.099 ----- -2.563 -3.931 1.210 RESID 60 (Q): 0.540 0.016 ----- -0.397 0.143 -0.029 RESID 61 (G): 0.198 ----- ----- 0.233 ----- -0.281 RESID 62 (M): 1.929 -0.460 ----- 1.190 0.445 0.320 RESID 63 (L): -3.267 0.134 ----- -0.742 0.378 -0.348 RESID 64 (R): 2.055 0.093 ----- 0.016 -0.238 0.024 RESID 65 (K): -1.147 -0.212 ----- 0.271 -0.522 -0.193 RESID 66 (L): -1.407 -0.103 ----- -0.770 -0.019 0.097 RESID 67 (D): 5.387 0.125 ----- -3.244 -0.579 0.163 RESID 68 (I): 2.475 -0.050 ----- -0.525 0.838 0.114 RESID 69 (K): 2.196 0.143 ----- -0.091 0.523 0.651 RESID 70 (N): -0.649 -0.095 ----- -0.314 0.046 -0.086 RESID 71 (E): -1.185 0.085 ----- -0.847 -0.090 -0.075 RESID 72 (D): 1.880 0.070 ----- -0.517 -0.790 0.135 RESID 73 (D): 0.109 0.098 ----- -0.969 1.254 0.358 RESID 74 (V): -3.166 0.158 ----- -1.065 -0.540 0.162 RESID 75 (K): 1.498 0.098 ----- -0.203 -0.191 -0.353 RESID 76 (S): -1.825 0.192 ----- -1.341 -0.103 0.041 RESID 77 (L): 0.391 0.155 ----- -0.716 0.087 -0.417 RESID 78 (S): 1.180 -0.100 ----- 0.644 -0.712 0.306 RESID 79 (R): -0.695 0.018 ----- 0.238 0.071 -0.032 RESID 80 (V): -3.112 -0.154 ----- -1.202 0.038 -0.460 RESID 81 (M): -1.562 -0.042 ----- 0.714 1.082 -0.066 RESID 82 (I): -1.542 0.103 ----- -1.198 0.515 -0.456 RESID 83 (H): 0.388 0.001 ----- -1.097 0.432 -0.076 RESID 84 (V): -2.093 -0.054 ----- -0.887 0.395 0.280 RESID 85 (F): -1.585 0.105 ----- 0.944 2.165 0.316 RESID 86 (S): -2.312 0.052 ----- -1.310 0.028 -0.054 RESID 87 (D): -0.441 -0.088 ----- -1.302 -0.726 0.059 RESID 88 (G): -1.507 ----- ----- -0.004 ----- -0.240 RESID 89 (V): 7.043 -0.100 ----- 3.548 -1.491 1.023 RESID 90 (T): 7.518 0.188 ----- 0.360 0.524 0.416 RESID 91 (N): ----- -0.331 ----- -1.090 3.064 0.862 RESID 92 (W): -4.896 0.442 ----- 0.483 1.447 0.942 RESID 93 (G): 0.678 ----- ----- 0.716 ----- -0.025 RESID 94 (R): 1.449 -0.080 ----- 0.600 0.873 0.426 RESID 95 (I): -0.076 -0.292 ----- 1.495 0.550 -0.306 RESID 96 (V): -0.825 -0.037 ----- -0.217 -0.293 1.033 RESID 97 (T): 5.149 -0.186 ----- 0.683 -1.437 0.405 RESID 98 (L): -1.120 -0.247 ----- 0.389 -0.605 -0.468 RESID 99 (I): -0.038 -0.207 ----- 0.754 1.013 0.130 RESID 100 (S): -0.260 0.044 ----- 1.654 -0.023 0.539 RESID 101 (F): 2.640 -0.620 ----- 0.760 -1.126 -0.027 RESID 102 (G): -1.221 ----- ----- 1.110 ----- -0.228 RESID 103 (A): -0.028 -0.149 ----- 0.911 -0.023 0.109 RESID 104 (F): 0.917 -0.182 ----- 1.668 0.735 0.056 RESID 105 (V): 1.283 -0.048 ----- -0.094 -0.146 0.324 RESID 106 (A): 0.961 -0.145 ----- 0.131 0.002 0.704 RESID 107 (K): -2.480 -0.122 ----- 0.603 -0.228 0.135 RESID 108 (H): 1.132 -0.030 ----- 0.200 0.241 -0.037 RESID 109 (L): -2.171 -0.152 ----- -1.176 -1.924 0.128 RESID 110 (K): -0.826 0.028 ----- -0.642 -0.044 -0.474 RESID 111 (T): -0.394 0.002 ----- -0.091 -0.146 0.114 RESID 112 (I): -1.134 0.289 ----- -0.292 -0.600 -0.425 RESID 113 (N): 0.635 0.187 ----- -0.338 0.227 -0.150 RESID 114 (Q): 1.050 0.265 ----- -0.472 1.494 0.206 RESID 115 (E): -1.075 -0.262 ----- -0.255 -0.327 1.111 RESID 116 (S): 0.817 0.093 ----- -0.334 -0.539 0.167 RESID 117 (S): -1.870 0.285 ----- -0.366 1.127 0.286 RESID 118 (I): 0.781 -0.139 ----- 0.767 -0.885 0.367 RESID 119 (E): 0.288 0.103 ----- 0.339 -1.588 0.382 RESID 120 (P): ----- 0.168 ----- 0.177 -1.213 ----- RESID 121 (L): 0.603 -0.100 ----- 0.855 -0.761 -0.546 RESID 122 (A): 0.607 -0.151 ----- -0.060 -0.169 0.296 RESID 123 (E): 2.016 -0.031 ----- 0.504 -0.248 0.318 RESID 124 (S): -0.050 0.113 ----- -0.164 0.268 0.318 RESID 125 (I): -1.463 -0.198 ----- 0.058 0.567 -0.173 RESID 126 (T): 0.557 -0.576 ----- 1.481 -0.926 -0.233 RESID 127 (D): -2.046 -0.218 ----- 0.504 0.800 0.405 RESID 128 (V): -2.467 -0.125 ----- -0.029 -0.092 -0.134 RESID 129 (L): -0.718 -0.042 ----- 0.403 0.503 0.123 RESID 130 (V): -3.218 -0.286 ----- 0.290 0.213 0.456 RESID 131 (R): -4.734 0.180 ----- 0.361 -0.070 0.298 RESID 132 (T): -1.805 0.064 ----- 1.301 -0.136 -0.185 RESID 133 (K): -2.458 0.147 ----- -1.720 -1.712 -0.071 RESID 134 (R): 0.045 -0.281 ----- 1.479 0.888 -0.125 RESID 135 (D): -5.292 -0.084 ----- 0.005 0.017 -0.327 RESID 136 (W): 2.248 -0.461 ----- 2.372 -0.528 0.037 RESID 137 (L): -1.942 -0.469 ----- 0.178 1.434 0.395 RESID 138 (V): 0.171 -0.235 ----- 1.198 -0.430 0.736 RESID 139 (K): 1.855 -0.161 ----- 0.369 -0.643 -0.656 RESID 140 (Q): 0.176 -0.568 ----- -0.269 -2.802 -0.662 RESID 141 (R): -7.285 -0.131 ----- 0.929 -1.868 0.156 RESID 142 (G): -1.332 ----- ----- -1.019 ----- 0.243 RESID 143 (W): 3.593 -0.025 ----- -0.079 -0.803 1.286 RESID 144 (D): -0.212 0.251 ----- -0.303 0.350 -0.012 RESID 145 (G): 2.495 ----- ----- 0.216 ----- -0.986 RESID 146 (F): 0.860 -1.420 ----- -1.172 -0.672 -0.680 RESID 147 (V): -1.495 -0.444 ----- -0.016 0.660 0.068 RESID 148 (E): -0.916 -0.034 ----- 0.117 0.502 0.167 RESID 149 (F): -0.988 -0.159 ----- 0.408 -0.169 0.141 RESID 150 (F): -1.570 -0.000 ----- 0.224 0.734 -0.543 RESID 151 (H): 3.578 0.062 ----- 0.038 1.120 -0.214 RESID 152 (V): 2.562 0.001 ----- -3.205 0.037 -0.088 RESID 153 (E): 4.387 -0.198 ----- 1.131 0.719 0.087 RESID 154 (D): 0.392 0.013 ----- 0.150 -0.431 0.166 RESID 155 (L): 5.152 -0.357 ----- 0.607 0.441 0.000 RESID 156 (E): 2.983 -0.043 ----- -0.413 1.356 -0.022 RESID 157 (G): 0.348 ----- ----- 0.423 ----- 0.081 RESID 158 (G): -4.702 ----- ----- 0.682 ----- 0.310 RESID 159 (H): -0.699 0.364 ----- -2.410 0.951 -0.320 RESID 161 (H): 1.138 -0.219 ----- ----- ----- -0.188 DATA CS_STAT_INFO N RMS: 2.471 ppm Count: 155 Average Difference: 0.008 +/- 2.479 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 172 Average Difference: 0.012 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.963 ppm Count: 158 Average Difference: 0.010 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 0.900 ppm Count: 145 Average Difference: 0.065 +/- 0.901 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 156 Average Difference: -0.077 +/- 0.435 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.333 4.333 4.330 0.003 RESID 2 (E): CA 56.183 56.183 55.862 0.321 RESID 2 (E): CB 30.150 30.150 30.746 -0.596 RESID 3 (D): N 122.553 122.553 119.438 3.115 RESID 3 (D): HA 4.729 4.729 4.754 -0.025 RESID 3 (D): CA 53.659 53.659 52.703 0.957 RESID 3 (D): CB 41.319 41.319 42.896 -1.577 RESID 3 (D): H 8.437 8.437 7.627 0.810 RESID 4 (E): N 125.121 125.121 119.253 5.868 RESID 4 (E): HA 4.235 4.235 4.056 0.179 RESID 4 (E): CA 58.915 58.915 59.445 -0.530 RESID 4 (E): CB 29.274 29.274 29.797 -0.523 RESID 4 (E): H 8.726 8.726 8.647 0.079 RESID 5 (L): N 120.976 120.976 120.527 0.449 RESID 5 (L): HA 4.517 4.517 4.145 0.372 RESID 5 (L): CA 57.939 57.939 57.707 0.232 RESID 5 (L): CB 40.917 40.917 41.708 -0.791 RESID 5 (L): H 8.381 8.381 8.009 0.372 RESID 6 (Y): N 123.977 123.977 120.398 3.579 RESID 6 (Y): HA 3.865 3.865 4.218 -0.353 RESID 6 (Y): CA 62.721 62.721 61.689 1.032 RESID 6 (Y): CB 38.475 38.475 38.352 0.123 RESID 6 (Y): H 8.342 8.342 8.626 -0.284 RESID 7 (R): N 118.301 118.301 118.010 0.291 RESID 7 (R): HA 3.828 3.828 4.043 -0.215 RESID 7 (R): CA 59.619 59.619 58.191 1.428 RESID 7 (R): CB 29.720 29.720 29.200 0.520 RESID 7 (R): H 8.452 8.452 8.115 0.337 RESID 8 (Q): N 119.421 119.421 120.077 -0.656 RESID 8 (Q): HA 3.944 3.944 3.985 -0.041 RESID 8 (Q): CA 58.827 58.827 59.047 -0.220 RESID 8 (Q): CB 28.918 28.918 28.788 0.130 RESID 8 (Q): H 8.894 8.894 8.442 0.452 RESID 9 (S): N 113.384 113.384 115.855 -2.471 RESID 9 (S): HA 4.007 4.007 3.712 0.295 RESID 9 (S): CA 62.117 62.117 61.533 0.584 RESID 9 (S): CB 63.544 63.544 63.132 0.412 RESID 9 (S): H 8.018 8.018 8.142 -0.124 RESID 10 (L): N 121.112 121.112 124.491 -3.379 RESID 10 (L): HA 4.130 4.130 4.095 0.035 RESID 10 (L): CA 57.022 57.022 57.519 -0.497 RESID 10 (L): CB 41.146 41.146 41.614 -0.468 RESID 10 (L): H 8.599 8.599 7.960 0.639 RESID 11 (E): N 120.653 120.653 119.861 0.792 RESID 11 (E): HA 3.914 3.914 3.957 -0.043 RESID 11 (E): CA 59.627 59.627 59.279 0.348 RESID 11 (E): CB 29.298 29.298 29.053 0.245 RESID 11 (E): H 7.806 7.806 7.961 -0.155 RESID 12 (I): N 117.297 117.297 120.960 -3.663 RESID 12 (I): HA 3.121 3.121 3.505 -0.384 RESID 12 (I): CA 65.774 65.774 65.427 0.347 RESID 12 (I): CB 39.143 39.143 37.513 1.630 RESID 12 (I): H 7.401 7.401 7.539 -0.138 RESID 13 (I): N 117.560 117.560 119.048 -1.488 RESID 13 (I): HA 3.302 3.302 3.579 -0.277 RESID 13 (I): CA 66.420 66.420 65.582 0.838 RESID 13 (I): CB 37.714 37.714 37.604 0.110 RESID 13 (I): H 8.378 8.378 7.904 0.474 RESID 14 (S): N 113.892 113.892 115.969 -2.077 RESID 14 (S): HA 3.889 3.889 4.023 -0.134 RESID 14 (S): CA 62.310 62.310 62.254 0.056 RESID 14 (S): CB 62.282 62.282 63.157 -0.875 RESID 14 (S): H 9.048 9.048 8.408 0.640 RESID 15 (R): N 118.890 118.890 120.742 -1.852 RESID 15 (R): HA 4.033 4.033 3.926 0.107 RESID 15 (R): CA 59.496 59.496 59.591 -0.095 RESID 15 (R): CB 29.727 29.727 30.067 -0.340 RESID 15 (R): H 7.655 7.655 8.128 -0.473 RESID 16 (Y): N 119.757 119.757 121.396 -1.639 RESID 16 (Y): HA 4.146 4.146 4.133 0.013 RESID 16 (Y): CA 61.265 61.265 61.458 -0.193 RESID 16 (Y): CB 38.495 38.495 38.137 0.358 RESID 16 (Y): H 8.351 8.351 7.961 0.390 RESID 17 (L): N 118.494 118.494 119.323 -0.829 RESID 17 (L): HA 3.375 3.375 3.675 -0.300 RESID 17 (L): CA 59.627 59.627 58.480 1.147 RESID 17 (L): CB 39.949 39.949 41.227 -1.278 RESID 17 (L): H 8.578 8.578 8.529 0.049 RESID 18 (R): N 115.962 115.962 118.472 -2.510 RESID 18 (R): HA 3.858 3.858 3.922 -0.064 RESID 18 (R): CA 60.233 60.233 58.422 1.811 RESID 18 (R): CB 29.993 29.993 29.207 0.786 RESID 18 (R): H 8.044 8.044 7.763 0.281 RESID 19 (E): N 120.998 120.998 119.672 1.326 RESID 19 (E): HA 4.153 4.153 4.113 0.040 RESID 19 (E): CA 58.857 58.857 59.206 -0.349 RESID 19 (E): CB 29.661 29.661 28.910 0.751 RESID 19 (E): H 8.268 8.268 8.612 -0.344 RESID 20 (Q): N 119.903 119.903 117.785 2.118 RESID 20 (Q): HA 3.715 3.715 4.103 -0.388 RESID 20 (Q): CA 58.008 58.008 57.840 0.168 RESID 20 (Q): CB 28.666 28.666 28.090 0.576 RESID 20 (Q): H 8.193 8.193 7.999 0.194 RESID 21 (A): N 117.771 117.771 122.140 -4.369 RESID 21 (A): HA 3.985 3.985 4.100 -0.115 RESID 21 (A): CA 54.397 54.397 54.985 -0.588 RESID 21 (A): CB 20.022 20.022 18.549 1.473 RESID 21 (A): H 7.883 7.883 8.217 -0.334 RESID 22 (T): N 103.721 103.721 109.760 -6.039 RESID 22 (T): HA 4.279 4.279 4.214 0.065 RESID 22 (T): CA 62.357 62.357 63.214 -0.857 RESID 22 (T): CB 71.071 71.071 70.752 0.319 RESID 22 (T): H 8.024 8.024 7.803 0.221 RESID 23 (G): N 111.610 111.610 110.135 1.475 RESID 23 (G): CA 45.574 45.574 44.796 0.778 RESID 23 (G): H 8.155 8.155 8.196 -0.041 RESID 24 (A): N 123.004 123.004 122.770 0.234 RESID 24 (A): HA 4.526 4.526 4.736 -0.210 RESID 24 (A): CA 50.763 50.763 51.139 -0.376 RESID 24 (A): CB 20.186 20.186 21.003 -0.817 RESID 24 (A): H 7.763 7.763 7.702 0.061 RESID 25 (K): N 121.392 121.392 118.727 2.665 RESID 25 (K): HA 4.181 4.181 4.758 -0.577 RESID 25 (K): CA 55.729 55.729 54.601 1.128 RESID 25 (K): CB 33.175 33.175 34.821 -1.646 RESID 25 (K): H 8.349 8.349 8.195 0.154 RESID 26 (D): N 124.433 124.433 121.638 2.795 RESID 26 (D): HA 4.618 4.618 4.652 -0.034 RESID 26 (D): CA 53.735 53.735 54.465 -0.730 RESID 26 (D): CB 41.402 41.402 41.547 -0.145 RESID 26 (D): H 8.803 8.803 8.988 -0.185 RESID 27 (T): N 116.332 116.332 115.564 0.768 RESID 27 (T): HA 4.249 4.249 4.450 -0.201 RESID 27 (T): CA 61.268 61.268 61.189 0.079 RESID 27 (T): CB 68.993 68.993 68.937 0.056 RESID 27 (T): H 8.363 8.363 8.338 0.025 RESID 28 (K): N 125.551 125.551 123.342 2.209 RESID 28 (K): HA 4.437 4.437 4.572 -0.135 RESID 28 (K): CA 55.188 55.188 54.499 0.689 RESID 28 (K): CB 31.409 31.409 32.085 -0.676 RESID 28 (K): H 8.346 8.346 7.761 0.585 RESID 29 (P): HA 4.392 4.392 4.319 0.073 RESID 29 (P): CA 63.164 63.164 63.287 -0.123 RESID 29 (P): CB 31.904 31.904 32.103 -0.199 RESID 30 (M): N 121.136 121.136 120.932 0.204 RESID 30 (M): HA 4.381 4.381 4.353 0.028 RESID 30 (M): CA 55.229 55.229 54.982 0.247 RESID 30 (M): CB 33.819 33.819 33.712 0.107 RESID 30 (M): H 8.585 8.585 8.260 0.325 RESID 31 (G): N 109.849 109.849 110.258 -0.409 RESID 31 (G): CA 44.983 44.983 46.180 -1.197 RESID 31 (G): H 8.930 8.930 8.847 0.083 RESID 32 (R): N 121.001 121.001 119.447 1.554 RESID 32 (R): HA 4.239 4.239 4.402 -0.163 RESID 32 (R): CA 56.755 56.755 56.197 0.558 RESID 32 (R): CB 30.110 30.110 31.324 -1.214 RESID 32 (R): H 8.447 8.447 8.007 0.440 RESID 33 (S): N 119.991 119.991 115.549 4.442 RESID 33 (S): HA 4.386 4.386 4.428 -0.042 RESID 33 (S): CA 58.502 58.502 57.356 1.146 RESID 33 (S): CB 62.609 62.609 63.636 -1.026 RESID 33 (S): H 8.667 8.667 8.179 0.488 RESID 34 (G): N 108.582 108.582 112.808 -4.226 RESID 34 (G): CA 46.637 46.637 46.142 0.495 RESID 34 (G): H 8.216 8.216 8.846 -0.630 RESID 35 (A): N 123.445 123.445 124.886 -1.441 RESID 35 (A): HA 4.193 4.193 4.240 -0.047 RESID 35 (A): CA 54.770 54.770 54.579 0.191 RESID 35 (A): CB 18.437 18.437 18.225 0.212 RESID 35 (A): H 8.506 8.506 8.249 0.257 RESID 36 (T): N 115.716 115.716 115.457 0.259 RESID 36 (T): HA 3.919 3.919 3.931 -0.012 RESID 36 (T): CA 67.249 67.249 67.029 0.220 RESID 36 (T): CB 68.225 68.225 68.667 -0.442 RESID 36 (T): H 8.262 8.262 8.049 0.213 RESID 37 (S): N 117.911 117.911 116.919 0.992 RESID 37 (S): HA 3.869 3.869 3.958 -0.089 RESID 37 (S): CA 62.333 62.333 61.253 1.080 RESID 37 (S): CB 62.333 62.333 62.738 -0.405 RESID 37 (S): H 8.389 8.389 8.134 0.255 RESID 38 (R): N 120.924 120.924 122.427 -1.503 RESID 38 (R): HA 3.901 3.901 4.044 -0.143 RESID 38 (R): CA 59.923 59.923 59.153 0.770 RESID 38 (R): CB 29.759 29.759 30.115 -0.356 RESID 38 (R): H 8.278 8.278 7.536 0.742 RESID 39 (K): N 119.172 119.172 119.552 -0.380 RESID 39 (K): HA 4.151 4.151 4.035 0.116 RESID 39 (K): CA 59.086 59.086 59.656 -0.570 RESID 39 (K): CB 32.807 32.807 32.236 0.571 RESID 39 (K): H 7.930 7.930 8.295 -0.365 RESID 40 (A): N 125.586 125.586 122.422 3.164 RESID 40 (A): HA 4.175 4.175 4.378 -0.203 RESID 40 (A): CA 55.633 55.633 55.254 0.379 RESID 40 (A): CB 18.675 18.675 18.610 0.065 RESID 40 (A): H 9.192 9.192 8.148 1.044 RESID 41 (L): N 120.080 120.080 120.399 -0.319 RESID 41 (L): HA 3.930 3.930 3.881 0.049 RESID 41 (L): CA 58.169 58.169 58.160 0.009 RESID 41 (L): CB 41.683 41.683 41.705 -0.022 RESID 41 (L): H 8.209 8.209 7.938 0.271 RESID 42 (E): N 117.875 117.875 116.709 1.166 RESID 42 (E): HA 3.977 3.977 4.008 -0.031 RESID 42 (E): CA 59.335 59.335 59.286 0.049 RESID 42 (E): CB 29.176 29.176 29.023 0.154 RESID 42 (E): H 8.197 8.197 8.232 -0.035 RESID 43 (T): N 116.912 116.912 117.556 -0.644 RESID 43 (T): HA 3.793 3.793 4.047 -0.254 RESID 43 (T): CA 67.517 67.517 66.302 1.215 RESID 43 (T): CB 68.089 68.089 68.541 -0.452 RESID 43 (T): H 8.183 8.183 7.782 0.401 RESID 44 (L): N 123.099 123.099 121.722 1.377 RESID 44 (L): HA 3.699 3.699 3.956 -0.257 RESID 44 (L): CA 58.261 58.261 58.630 -0.369 RESID 44 (L): CB 40.988 40.988 41.154 -0.166 RESID 44 (L): H 8.509 8.509 8.785 -0.276 RESID 45 (R): N 116.885 116.885 116.612 0.273 RESID 45 (R): HA 4.125 4.125 4.485 -0.360 RESID 45 (R): CA 59.617 59.617 58.524 1.093 RESID 45 (R): CB 30.423 30.423 29.765 0.658 RESID 45 (R): H 8.398 8.398 7.738 0.660 RESID 46 (R): N 117.297 117.297 121.222 -3.925 RESID 46 (R): HA 4.229 4.229 4.088 0.141 RESID 46 (R): CA 58.427 58.427 59.238 -0.811 RESID 46 (R): CB 30.408 30.408 30.347 0.061 RESID 46 (R): H 7.421 7.421 8.132 -0.711 RESID 47 (V): N 114.304 114.304 111.946 2.358 RESID 47 (V): HA 4.094 4.094 4.228 -0.134 RESID 47 (V): CA 63.242 63.242 63.949 -0.707 RESID 47 (V): CB 32.378 32.378 32.019 0.359 RESID 47 (V): H 8.515 8.515 8.067 0.448 RESID 48 (G): N 110.132 110.132 109.795 0.337 RESID 48 (G): CA 46.588 46.588 47.854 -1.266 RESID 48 (G): H 8.890 8.890 8.595 0.295 RESID 49 (D): N 121.292 121.292 122.075 -0.783 RESID 49 (D): HA 4.456 4.456 4.458 -0.002 RESID 49 (D): CA 57.787 57.787 57.708 0.079 RESID 49 (D): CB 40.912 40.912 40.710 0.202 RESID 49 (D): H 7.392 7.392 8.077 -0.685 RESID 50 (G): N 106.682 106.682 107.788 -1.106 RESID 50 (G): CA 46.932 46.932 47.227 -0.295 RESID 50 (G): H 8.132 8.132 8.202 -0.070 RESID 51 (V): N 121.747 121.747 122.128 -0.381 RESID 51 (V): HA 3.944 3.944 3.759 0.185 RESID 51 (V): CA 66.355 66.355 66.474 -0.119 RESID 51 (V): CB 31.594 31.594 31.534 0.060 RESID 51 (V): H 7.476 7.476 7.866 -0.390 RESID 52 (Q): N 118.494 118.494 120.017 -1.523 RESID 52 (Q): HA 3.913 3.913 4.115 -0.202 RESID 52 (Q): CA 60.391 60.391 59.600 0.791 RESID 52 (Q): CB 29.682 29.682 28.821 0.861 RESID 52 (Q): H 8.439 8.439 8.787 -0.348 RESID 53 (R): N 116.807 116.807 117.673 -0.866 RESID 53 (R): HA 4.163 4.163 4.222 -0.059 RESID 53 (R): CA 59.086 59.086 57.940 1.146 RESID 53 (R): CB 30.009 30.009 29.391 0.618 RESID 53 (R): H 7.873 7.873 8.068 -0.195 RESID 54 (N): N 116.356 116.356 117.477 -1.121 RESID 54 (N): HA 4.448 4.448 4.591 -0.143 RESID 54 (N): CA 54.694 54.694 55.421 -0.727 RESID 54 (N): CB 38.302 38.302 38.382 -0.080 RESID 54 (N): H 8.123 8.123 7.608 0.515 RESID 55 (H): N 114.809 114.809 117.940 -3.131 RESID 55 (H): HA 4.504 4.504 4.353 0.151 RESID 55 (H): CA 55.949 55.949 57.671 -1.722 RESID 55 (H): CB 28.341 28.341 30.100 -1.759 RESID 55 (H): H 7.558 7.558 8.066 -0.508 RESID 56 (E): N 121.943 121.943 120.817 1.126 RESID 56 (E): HA 3.640 3.640 3.881 -0.241 RESID 56 (E): CA 61.360 61.360 60.467 0.893 RESID 56 (E): CB 30.006 30.006 29.381 0.625 RESID 56 (E): H 7.071 7.071 8.402 -1.331 RESID 57 (T): N 112.827 112.827 113.653 -0.826 RESID 57 (T): HA 3.984 3.984 4.084 -0.100 RESID 57 (T): CA 66.247 66.247 65.563 0.684 RESID 57 (T): CB 68.002 68.002 68.588 -0.586 RESID 57 (T): H 8.324 8.324 8.287 0.037 RESID 58 (A): N 126.520 126.520 123.991 2.529 RESID 58 (A): HA 4.147 4.147 4.092 0.055 RESID 58 (A): CA 54.707 54.707 54.703 0.004 RESID 58 (A): CB 17.734 17.734 17.996 -0.262 RESID 58 (A): H 7.910 7.910 7.673 0.237 RESID 59 (F): N 119.326 119.326 118.605 0.721 RESID 59 (F): HA 4.518 4.518 4.085 0.433 RESID 59 (F): CA 56.946 56.946 59.217 -2.271 RESID 59 (F): CB 34.583 34.583 37.392 -2.808 RESID 59 (F): H 9.017 9.017 8.242 0.775 RESID 60 (Q): N 119.670 119.670 118.079 1.591 RESID 60 (Q): HA 4.232 4.232 4.190 0.042 RESID 60 (Q): CA 59.359 59.359 59.245 0.114 RESID 60 (Q): CB 28.009 28.009 28.032 -0.023 RESID 60 (Q): H 8.678 8.678 8.672 0.006 RESID 61 (G): N 106.140 106.140 106.185 -0.045 RESID 61 (G): CA 47.085 47.085 46.867 0.218 RESID 61 (G): H 7.975 7.975 7.805 0.170 RESID 62 (M): N 120.973 120.973 120.247 0.726 RESID 62 (M): HA 4.080 4.080 4.340 -0.260 RESID 62 (M): CA 58.752 58.752 58.399 0.353 RESID 62 (M): CB 33.824 33.824 32.793 1.031 RESID 62 (M): H 8.007 8.007 7.388 0.619 RESID 63 (L): N 119.043 119.043 119.967 -0.924 RESID 63 (L): HA 4.139 4.139 4.072 0.067 RESID 63 (L): CA 57.645 57.645 58.210 -0.565 RESID 63 (L): CB 42.173 42.173 40.945 1.228 RESID 63 (L): H 8.394 8.394 8.926 -0.532 RESID 64 (R): N 117.294 117.294 118.419 -1.125 RESID 64 (R): HA 4.090 4.090 4.127 -0.037 RESID 64 (R): CA 58.551 58.551 58.373 0.178 RESID 64 (R): CB 29.772 29.772 30.191 -0.419 RESID 64 (R): H 7.912 7.912 8.359 -0.447 RESID 65 (K): N 116.840 116.840 117.041 -0.201 RESID 65 (K): HA 4.165 4.165 4.495 -0.330 RESID 65 (K): CA 57.175 57.175 56.679 0.496 RESID 65 (K): CB 32.299 32.299 32.665 -0.366 RESID 65 (K): H 7.506 7.506 7.757 -0.251 RESID 66 (L): N 119.257 119.257 119.931 -0.674 RESID 66 (L): HA 4.232 4.232 4.449 -0.217 RESID 66 (L): CA 55.442 55.442 55.909 -0.467 RESID 66 (L): CB 43.042 43.042 43.510 -0.468 RESID 66 (L): H 7.736 7.736 7.761 -0.025 RESID 67 (D): N 119.743 119.743 115.166 4.577 RESID 67 (D): HA 4.457 4.457 4.473 -0.016 RESID 67 (D): CA 53.850 53.850 57.206 -3.356 RESID 67 (D): CB 40.195 40.195 40.778 -0.583 RESID 67 (D): H 8.068 8.068 8.300 -0.232 RESID 68 (I): N 120.055 120.055 117.549 2.506 RESID 68 (I): HA 3.870 3.870 3.913 -0.043 RESID 68 (I): CA 61.524 61.524 61.935 -0.412 RESID 68 (I): CB 37.986 37.986 36.985 1.001 RESID 68 (I): H 8.275 8.275 8.219 0.056 RESID 69 (K): N 126.186 126.186 124.139 2.047 RESID 69 (K): HA 4.481 4.481 4.316 0.165 RESID 69 (K): CA 56.304 56.304 56.735 -0.431 RESID 69 (K): CB 34.136 34.136 33.078 1.058 RESID 69 (K): H 9.722 9.722 8.763 0.959 RESID 70 (N): N 115.056 115.056 115.273 -0.217 RESID 70 (N): HA 4.700 4.700 4.805 -0.105 RESID 70 (N): CA 51.977 51.977 51.932 0.045 RESID 70 (N): CB 39.474 39.474 39.892 -0.419 RESID 70 (N): H 7.959 7.959 8.270 -0.311 RESID 71 (E): N 118.214 118.214 118.890 -0.676 RESID 71 (E): HA 3.967 3.967 3.972 -0.005 RESID 71 (E): CA 59.354 59.354 59.890 -0.536 RESID 71 (E): CB 29.520 29.520 29.581 -0.061 RESID 71 (E): H 8.831 8.831 8.993 -0.162 RESID 72 (D): N 120.319 120.319 117.672 2.647 RESID 72 (D): HA 4.422 4.422 4.403 0.019 RESID 72 (D): CA 57.036 57.036 57.107 -0.071 RESID 72 (D): CB 39.945 39.945 40.038 -0.093 RESID 72 (D): H 8.167 8.167 8.036 0.131 RESID 73 (D): N 119.793 119.793 120.235 -0.442 RESID 73 (D): HA 4.521 4.521 4.457 0.064 RESID 73 (D): CA 56.337 56.337 57.200 -0.863 RESID 73 (D): CB 41.927 41.927 40.521 1.406 RESID 73 (D): H 8.153 8.153 7.822 0.331 RESID 74 (V): N 117.572 117.572 120.258 -2.686 RESID 74 (V): HA 3.714 3.714 3.610 0.104 RESID 74 (V): CA 65.498 65.498 66.478 -0.980 RESID 74 (V): CB 31.077 31.077 31.461 -0.384 RESID 74 (V): H 7.629 7.629 7.409 0.220 RESID 75 (K): N 119.403 119.403 118.906 0.497 RESID 75 (K): HA 4.154 4.154 3.996 0.158 RESID 75 (K): CA 59.034 59.034 59.548 -0.514 RESID 75 (K): CB 31.909 31.909 32.077 -0.168 RESID 75 (K): H 7.961 7.961 7.837 0.124 RESID 76 (S): N 114.355 114.355 115.711 -1.356 RESID 76 (S): HA 4.453 4.453 4.305 0.148 RESID 76 (S): CA 60.061 60.061 61.037 -0.976 RESID 76 (S): CB 63.023 63.023 63.072 -0.049 RESID 76 (S): H 7.919 7.919 7.714 0.205 RESID 77 (L): N 121.954 121.954 121.687 0.267 RESID 77 (L): HA 4.230 4.230 4.037 0.193 RESID 77 (L): CA 56.764 56.764 57.695 -0.931 RESID 77 (L): CB 41.695 41.695 41.470 0.225 RESID 77 (L): H 7.883 7.883 8.474 -0.591 RESID 78 (S): N 115.268 115.268 114.085 1.183 RESID 78 (S): HA 3.962 3.962 4.111 -0.149 RESID 78 (S): CA 62.337 62.337 61.694 0.643 RESID 78 (S): CB 62.218 62.218 62.935 -0.717 RESID 78 (S): H 8.185 8.185 7.898 0.287 RESID 79 (R): N 119.021 119.021 120.268 -1.247 RESID 79 (R): HA 4.090 4.090 4.069 0.021 RESID 79 (R): CA 58.849 58.849 58.849 0.000 RESID 79 (R): CB 29.930 29.930 29.660 0.270 RESID 79 (R): H 7.684 7.684 7.902 -0.218 RESID 80 (V): N 116.979 116.979 120.329 -3.350 RESID 80 (V): HA 3.953 3.953 4.002 -0.049 RESID 80 (V): CA 64.228 64.228 66.267 -2.039 RESID 80 (V): CB 32.210 32.210 31.754 0.456 RESID 80 (V): H 7.479 7.479 7.505 -0.026 RESID 81 (M): N 117.822 117.822 118.447 -0.625 RESID 81 (M): HA 4.053 4.053 4.211 -0.158 RESID 81 (M): CA 58.322 58.322 57.554 0.767 RESID 81 (M): CB 32.555 32.555 31.535 1.020 RESID 81 (M): H 8.104 8.104 8.288 -0.184 RESID 82 (I): N 116.348 116.348 119.090 -2.742 RESID 82 (I): HA 3.815 3.815 3.828 -0.013 RESID 82 (I): CA 63.653 63.653 64.891 -1.238 RESID 82 (I): CB 37.879 37.879 37.442 0.437 RESID 82 (I): H 7.789 7.789 8.105 -0.316 RESID 83 (H): N 118.994 118.994 118.797 0.197 RESID 83 (H): HA 4.409 4.409 4.365 0.044 RESID 83 (H): CA 58.245 58.245 59.849 -1.604 RESID 83 (H): CB 29.735 29.735 29.338 0.397 RESID 83 (H): H 7.543 7.543 7.589 -0.046 RESID 84 (V): N 117.112 117.112 120.017 -2.905 RESID 84 (V): HA 3.631 3.631 3.607 0.024 RESID 84 (V): CA 64.628 64.628 66.294 -1.666 RESID 84 (V): CB 31.904 31.904 31.417 0.487 RESID 84 (V): H 7.713 7.713 7.778 -0.065 RESID 85 (F): N 115.531 115.531 114.666 0.865 RESID 85 (F): HA 4.733 4.733 4.493 0.240 RESID 85 (F): CA 57.326 57.326 58.436 -1.110 RESID 85 (F): CB 39.507 39.507 37.713 1.794 RESID 85 (F): H 7.743 7.743 7.586 0.157 RESID 86 (S): N 114.812 114.812 115.311 -0.499 RESID 86 (S): HA 4.275 4.275 4.317 -0.042 RESID 86 (S): CA 59.832 59.832 60.106 -0.274 RESID 86 (S): CB 63.482 63.482 63.793 -0.311 RESID 86 (S): H 7.634 7.634 7.728 -0.094 RESID 87 (D): N 120.986 120.986 123.087 -2.101 RESID 87 (D): HA 4.491 4.491 4.574 -0.083 RESID 87 (D): CA 54.032 54.032 55.247 -1.215 RESID 87 (D): CB 40.411 40.411 40.786 -0.375 RESID 87 (D): H 8.043 8.043 7.887 0.156 RESID 88 (G): N 108.171 108.171 112.458 -4.287 RESID 88 (G): CA 44.981 44.981 45.025 -0.044 RESID 88 (G): H 8.163 8.163 8.597 -0.434 RESID 89 (V): N 121.716 121.716 121.819 -0.103 RESID 89 (V): HA 3.879 3.879 3.768 0.111 RESID 89 (V): CA 62.471 62.471 63.696 -1.225 RESID 89 (V): CB 32.418 32.418 31.732 0.686 RESID 89 (V): H 7.886 7.886 8.094 -0.208 RESID 90 (T): N 121.669 121.669 110.335 11.334 RESID 90 (T): HA 3.657 3.657 3.554 0.103 RESID 90 (T): CA 62.473 62.473 64.550 -2.077 RESID 90 (T): CB 68.528 68.528 66.900 1.628 RESID 90 (T): H 8.201 8.201 8.347 -0.146 RESID 91 (N): HA 4.162 4.162 3.819 0.343 RESID 91 (N): CA 51.748 51.748 53.413 -1.665 RESID 91 (N): CB 39.645 39.645 38.629 1.016 RESID 91 (N): H 8.826 8.826 8.022 0.804 RESID 92 (W): N 118.437 118.437 119.800 -1.363 RESID 92 (W): HA 4.739 4.739 4.426 0.313 RESID 92 (W): CA 60.233 60.233 57.081 3.152 RESID 92 (W): CB 30.167 30.167 28.596 1.571 RESID 92 (W): H 8.942 8.942 7.619 1.323 RESID 93 (G): N 108.154 108.154 108.950 -0.796 RESID 93 (G): CA 47.544 47.544 46.853 0.691 RESID 93 (G): H 8.697 8.697 8.180 0.517 RESID 94 (R): N 122.547 122.547 120.508 2.039 RESID 94 (R): HA 4.072 4.072 4.069 0.003 RESID 94 (R): CA 58.556 58.556 58.161 0.395 RESID 94 (R): CB 30.201 30.201 29.454 0.747 RESID 94 (R): H 8.353 8.353 7.494 0.859 RESID 95 (I): N 120.130 120.130 119.952 0.178 RESID 95 (I): HA 3.708 3.708 3.878 -0.170 RESID 95 (I): CA 65.511 65.511 63.717 1.794 RESID 95 (I): CB 37.486 37.486 36.777 0.709 RESID 95 (I): H 7.545 7.545 7.550 -0.005 RESID 96 (V): N 119.403 119.403 120.503 -1.100 RESID 96 (V): HA 3.723 3.723 3.711 0.012 RESID 96 (V): CA 67.249 67.249 67.458 -0.209 RESID 96 (V): CB 31.001 31.001 31.371 -0.370 RESID 96 (V): H 8.990 8.990 7.836 1.154 RESID 97 (T): N 122.016 122.016 116.446 5.570 RESID 97 (T): HA 3.784 3.784 3.994 -0.210 RESID 97 (T): CA 68.159 68.159 66.745 1.414 RESID 97 (T): CB 67.212 67.212 68.642 -1.430 RESID 97 (T): H 8.605 8.605 7.694 0.910 RESID 98 (L): N 122.476 122.476 123.658 -1.182 RESID 98 (L): HA 3.805 3.805 4.064 -0.259 RESID 98 (L): CA 58.818 58.818 58.260 0.558 RESID 98 (L): CB 41.158 41.158 41.789 -0.631 RESID 98 (L): H 7.769 7.769 8.096 -0.327 RESID 99 (I): N 117.997 117.997 117.974 0.023 RESID 99 (I): HA 3.509 3.509 3.678 -0.169 RESID 99 (I): CA 66.261 66.261 65.437 0.824 RESID 99 (I): CB 38.350 38.350 37.416 0.933 RESID 99 (I): H 8.175 8.175 8.193 -0.018 RESID 100 (S): N 116.934 116.934 116.967 -0.033 RESID 100 (S): HA 4.447 4.447 4.544 -0.097 RESID 100 (S): CA 63.290 63.290 62.344 0.946 RESID 100 (S): CB 62.867 62.867 63.249 -0.382 RESID 100 (S): H 8.989 8.989 8.540 0.449 RESID 101 (F): N 124.640 124.640 122.657 1.983 RESID 101 (F): HA 3.420 3.420 3.709 -0.289 RESID 101 (F): CA 60.499 60.499 59.666 0.833 RESID 101 (F): CB 37.333 37.333 38.504 -1.171 RESID 101 (F): H 8.513 8.513 8.413 0.100 RESID 102 (G): N 106.116 106.116 106.841 -0.725 RESID 102 (G): CA 48.166 48.166 47.076 1.090 RESID 102 (G): H 8.111 8.111 8.206 -0.094 RESID 103 (A): N 124.560 124.560 124.383 0.177 RESID 103 (A): HA 3.780 3.780 3.915 -0.135 RESID 103 (A): CA 55.646 55.646 54.592 1.054 RESID 103 (A): CB 18.476 18.476 18.457 0.018 RESID 103 (A): H 8.437 8.437 8.013 0.424 RESID 104 (F): N 120.981 120.981 120.018 0.963 RESID 104 (F): HA 3.989 3.989 4.140 -0.151 RESID 104 (F): CA 62.258 62.258 61.677 0.581 RESID 104 (F): CB 39.949 39.949 39.467 0.482 RESID 104 (F): H 8.213 8.213 8.105 0.108 RESID 105 (V): N 120.473 120.473 119.190 1.283 RESID 105 (V): HA 3.236 3.236 3.515 -0.279 RESID 105 (V): CA 66.348 66.348 66.584 -0.236 RESID 105 (V): CB 30.720 30.720 30.979 -0.259 RESID 105 (V): H 8.513 8.513 8.174 0.339 RESID 106 (A): N 123.948 123.948 122.951 0.997 RESID 106 (A): HA 3.660 3.660 3.794 -0.134 RESID 106 (A): CA 55.607 55.607 55.509 0.098 RESID 106 (A): CB 18.003 18.003 17.985 0.018 RESID 106 (A): H 8.807 8.807 8.153 0.654 RESID 107 (K): N 115.836 115.836 118.419 -2.583 RESID 107 (K): HA 3.733 3.733 3.824 -0.091 RESID 107 (K): CA 60.462 60.462 59.695 0.767 RESID 107 (K): CB 31.907 31.907 32.026 -0.119 RESID 107 (K): H 7.934 7.934 7.696 0.238 RESID 108 (H): N 120.459 120.459 119.146 1.313 RESID 108 (H): HA 4.212 4.212 4.314 -0.102 RESID 108 (H): CA 59.623 59.623 59.171 0.452 RESID 108 (H): CB 29.838 29.838 29.677 0.161 RESID 108 (H): H 7.254 7.254 7.370 -0.116 RESID 109 (L): N 118.336 118.336 120.478 -2.142 RESID 109 (L): HA 3.640 3.640 3.756 -0.116 RESID 109 (L): CA 56.945 56.945 58.091 -1.146 RESID 109 (L): CB 39.709 39.709 41.692 -1.983 RESID 109 (L): H 8.709 8.709 8.552 0.157 RESID 110 (K): N 118.036 118.036 118.734 -0.698 RESID 110 (K): HA 3.944 3.944 3.899 0.045 RESID 110 (K): CA 58.967 58.967 59.684 -0.718 RESID 110 (K): CB 32.220 32.220 32.236 -0.015 RESID 110 (K): H 7.752 7.752 8.209 -0.457 RESID 111 (T): N 115.985 115.985 116.073 -0.088 RESID 111 (T): HA 3.990 3.990 4.001 -0.011 RESID 111 (T): CA 65.921 65.921 66.064 -0.143 RESID 111 (T): CB 68.611 68.611 68.791 -0.180 RESID 111 (T): H 7.832 7.832 7.697 0.135 RESID 112 (I): N 112.606 112.606 114.366 -1.760 RESID 112 (I): HA 4.454 4.454 4.335 0.119 RESID 112 (I): CA 60.922 60.922 60.813 0.109 RESID 112 (I): CB 36.813 36.813 37.279 -0.466 RESID 112 (I): H 7.262 7.262 7.378 -0.116 RESID 113 (N): N 116.297 116.297 115.760 0.537 RESID 113 (N): HA 4.576 4.576 4.398 0.178 RESID 113 (N): CA 54.653 54.653 55.081 -0.428 RESID 113 (N): CB 36.497 36.497 37.141 -0.644 RESID 113 (N): H 7.816 7.816 7.876 -0.060 RESID 114 (Q): N 117.958 117.958 117.186 0.772 RESID 114 (Q): HA 4.739 4.739 4.410 0.329 RESID 114 (Q): CA 54.079 54.079 54.904 -0.825 RESID 114 (Q): CB 28.840 28.840 27.710 1.130 RESID 114 (Q): H 8.522 8.522 8.318 0.204 RESID 115 (E): N 120.597 120.597 122.120 -1.523 RESID 115 (E): HA 3.646 3.646 3.970 -0.324 RESID 115 (E): CA 59.569 59.569 59.818 -0.249 RESID 115 (E): CB 29.061 29.061 29.071 -0.010 RESID 115 (E): H 8.881 8.881 8.558 0.323 RESID 116 (S): N 115.352 115.352 114.959 0.393 RESID 116 (S): HA 4.250 4.250 4.157 0.093 RESID 116 (S): CA 60.593 60.593 61.133 -0.540 RESID 116 (S): CB 62.231 62.231 62.927 -0.696 RESID 116 (S): H 8.702 8.702 8.617 0.085 RESID 117 (S): N 116.944 116.944 118.489 -1.545 RESID 117 (S): HA 4.461 4.461 4.200 0.261 RESID 117 (S): CA 60.219 60.219 61.055 -0.836 RESID 117 (S): CB 64.116 64.116 63.030 1.086 RESID 117 (S): H 7.963 7.963 7.823 0.140 RESID 118 (I): N 122.505 122.505 121.739 0.766 RESID 118 (I): HA 3.419 3.419 3.552 -0.133 RESID 118 (I): CA 66.227 66.227 65.466 0.761 RESID 118 (I): CB 36.723 36.723 37.627 -0.904 RESID 118 (I): H 7.945 7.945 7.706 0.239 RESID 119 (E): N 119.604 119.604 119.425 0.179 RESID 119 (E): HA 4.244 4.244 4.203 0.041 RESID 119 (E): CA 61.540 61.540 61.021 0.519 RESID 119 (E): CB 26.092 26.092 27.776 -1.685 RESID 119 (E): H 8.244 8.244 7.735 0.509 RESID 120 (P): HA 4.446 4.446 4.419 0.027 RESID 120 (P): CA 65.583 65.583 65.420 0.163 RESID 120 (P): CB 30.167 30.167 31.452 -1.285 RESID 121 (L): N 120.974 120.974 119.902 1.072 RESID 121 (L): HA 3.990 3.990 4.045 -0.055 RESID 121 (L): CA 58.436 58.436 57.734 0.702 RESID 121 (L): CB 40.988 40.988 41.661 -0.673 RESID 121 (L): H 7.587 7.587 8.139 -0.552 RESID 122 (A): N 121.982 121.982 121.414 0.568 RESID 122 (A): HA 3.743 3.743 3.879 -0.136 RESID 122 (A): CA 55.233 55.233 55.299 -0.066 RESID 122 (A): CB 17.687 17.687 17.916 -0.229 RESID 122 (A): H 8.593 8.593 8.164 0.429 RESID 123 (E): N 120.516 120.516 118.105 2.411 RESID 123 (E): HA 3.862 3.862 3.865 -0.003 RESID 123 (E): CA 59.995 59.995 59.323 0.672 RESID 123 (E): CB 29.298 29.298 29.545 -0.247 RESID 123 (E): H 8.568 8.568 8.451 0.117 RESID 124 (S): N 116.054 116.054 116.403 -0.349 RESID 124 (S): HA 4.367 4.367 4.214 0.153 RESID 124 (S): CA 62.240 62.240 62.151 0.089 RESID 124 (S): CB 63.074 63.074 63.063 0.011 RESID 124 (S): H 8.282 8.282 7.983 0.299 RESID 125 (I): N 120.575 120.575 122.837 -2.262 RESID 125 (I): HA 3.627 3.627 3.810 -0.183 RESID 125 (I): CA 64.655 64.655 64.552 0.103 RESID 125 (I): CB 37.413 37.413 36.816 0.596 RESID 125 (I): H 8.343 8.343 8.262 0.081 RESID 126 (T): N 116.459 116.459 115.798 0.661 RESID 126 (T): HA 3.482 3.482 3.973 -0.491 RESID 126 (T): CA 68.679 68.679 67.185 1.494 RESID 126 (T): CB 67.075 67.075 67.904 -0.829 RESID 126 (T): H 8.056 8.056 8.248 -0.192 RESID 127 (D): N 120.236 120.236 122.248 -2.012 RESID 127 (D): HA 4.481 4.481 4.582 -0.101 RESID 127 (D): CA 58.322 58.322 57.630 0.692 RESID 127 (D): CB 41.822 41.822 40.921 0.901 RESID 127 (D): H 8.813 8.813 8.171 0.642 RESID 128 (V): N 116.904 116.904 119.593 -2.689 RESID 128 (V): HA 3.677 3.677 3.737 -0.060 RESID 128 (V): CA 66.346 66.346 66.402 -0.056 RESID 128 (V): CB 31.351 31.351 31.439 -0.088 RESID 128 (V): H 7.949 7.949 8.222 -0.273 RESID 129 (L): N 121.043 121.043 121.186 -0.143 RESID 129 (L): HA 3.819 3.819 3.909 -0.090 RESID 129 (L): CA 58.742 58.742 58.382 0.360 RESID 129 (L): CB 42.370 42.370 41.913 0.457 RESID 129 (L): H 8.198 8.198 8.002 0.196 RESID 130 (V): N 114.370 114.370 117.886 -3.516 RESID 130 (V): HA 3.525 3.525 3.691 -0.166 RESID 130 (V): CA 66.004 66.004 66.283 -0.279 RESID 130 (V): CB 31.320 31.320 31.676 -0.356 RESID 130 (V): H 8.858 8.858 8.464 0.394 RESID 131 (R): N 115.890 115.890 119.609 -3.719 RESID 131 (R): HA 4.284 4.284 4.140 0.144 RESID 131 (R): CA 59.255 59.255 58.730 0.525 RESID 131 (R): CB 30.009 30.009 30.134 -0.125 RESID 131 (R): H 8.619 8.619 8.210 0.409 RESID 132 (T): N 106.654 106.654 108.822 -2.168 RESID 132 (T): HA 4.464 4.464 4.408 0.056 RESID 132 (T): CA 64.081 64.081 62.630 1.451 RESID 132 (T): CB 69.870 69.870 69.883 -0.013 RESID 132 (T): H 7.530 7.530 7.873 -0.343 RESID 133 (K): N 117.426 117.426 119.482 -2.056 RESID 133 (K): HA 5.029 5.029 4.936 0.093 RESID 133 (K): CA 53.009 53.009 55.007 -1.998 RESID 133 (K): CB 31.044 31.044 33.081 -2.037 RESID 133 (K): H 7.691 7.691 7.968 -0.277 RESID 134 (R): N 120.904 120.904 121.894 -0.990 RESID 134 (R): HA 3.679 3.679 3.974 -0.295 RESID 134 (R): CA 61.456 61.456 60.795 0.661 RESID 134 (R): CB 30.261 30.261 29.974 0.287 RESID 134 (R): H 7.341 7.341 7.706 -0.365 RESID 135 (D): N 114.262 114.262 118.460 -4.198 RESID 135 (D): HA 4.238 4.238 4.346 -0.108 RESID 135 (D): CA 57.595 57.595 57.833 -0.238 RESID 135 (D): CB 39.961 39.961 39.952 0.009 RESID 135 (D): H 8.386 8.386 8.921 -0.535 RESID 136 (W): N 121.564 121.564 119.102 2.462 RESID 136 (W): HA 3.858 3.858 4.412 -0.554 RESID 136 (W): CA 62.373 62.373 60.103 2.270 RESID 136 (W): CB 28.807 28.807 29.445 -0.638 RESID 136 (W): H 7.844 7.844 7.899 -0.055 RESID 137 (L): N 117.395 117.395 119.922 -2.527 RESID 137 (L): HA 3.461 3.461 3.833 -0.372 RESID 137 (L): CA 58.325 58.325 58.208 0.117 RESID 137 (L): CB 42.979 42.979 41.565 1.414 RESID 137 (L): H 8.623 8.623 8.561 0.062 RESID 138 (V): N 118.341 118.341 118.112 0.229 RESID 138 (V): HA 3.586 3.586 3.832 -0.246 RESID 138 (V): CA 66.501 66.501 65.366 1.135 RESID 138 (V): CB 31.588 31.588 32.072 -0.484 RESID 138 (V): H 8.631 8.631 7.947 0.684 RESID 139 (K): N 122.096 122.096 119.919 2.177 RESID 139 (K): HA 3.941 3.941 4.181 -0.240 RESID 139 (K): CA 58.925 58.925 58.327 0.598 RESID 139 (K): CB 31.752 31.752 32.464 -0.712 RESID 139 (K): H 7.695 7.695 8.271 -0.576 RESID 140 (Q): N 115.416 115.416 115.608 -0.192 RESID 140 (Q): HA 3.970 3.970 4.529 -0.559 RESID 140 (Q): CA 54.309 54.309 54.915 -0.606 RESID 140 (Q): CB 27.174 27.174 30.043 -2.869 RESID 140 (Q): H 7.344 7.344 8.141 -0.797 RESID 141 (R): N 110.160 110.160 116.849 -6.689 RESID 141 (R): HA 3.899 3.899 4.013 -0.114 RESID 141 (R): CA 57.400 57.400 56.263 1.137 RESID 141 (R): CB 25.640 25.640 27.107 -1.467 RESID 141 (R): H 7.677 7.677 7.807 -0.130 RESID 142 (G): N 107.741 107.741 107.525 0.216 RESID 142 (G): CA 45.633 45.633 46.519 -0.886 RESID 142 (G): H 8.931 8.931 8.397 0.534 RESID 143 (W): N 123.871 123.871 120.283 3.588 RESID 143 (W): HA 4.273 4.273 4.228 0.045 RESID 143 (W): CA 59.317 59.317 59.933 -0.616 RESID 143 (W): CB 28.435 28.435 29.058 -0.623 RESID 143 (W): H 9.004 9.004 7.584 1.420 RESID 144 (D): N 119.481 119.481 118.277 1.204 RESID 144 (D): HA 4.553 4.553 4.423 0.130 RESID 144 (D): CA 57.825 57.825 57.468 0.357 RESID 144 (D): CB 40.435 40.435 40.310 0.125 RESID 144 (D): H 8.071 8.071 8.162 -0.091 RESID 145 (G): N 109.653 109.653 108.004 1.649 RESID 145 (G): CA 46.856 46.856 46.601 0.255 RESID 145 (G): H 7.493 7.493 8.575 -1.082 RESID 146 (F): N 124.053 124.053 123.109 0.944 RESID 146 (F): HA 2.455 2.455 4.171 -1.716 RESID 146 (F): CA 60.349 60.349 60.910 -0.561 RESID 146 (F): CB 38.607 38.607 39.394 -0.787 RESID 146 (F): H 7.257 7.257 8.118 -0.861 RESID 147 (V): N 116.525 116.525 117.333 -0.808 RESID 147 (V): HA 3.298 3.298 3.637 -0.339 RESID 147 (V): CA 66.080 66.080 66.221 -0.141 RESID 147 (V): CB 31.904 31.904 31.119 0.785 RESID 147 (V): H 7.700 7.700 7.634 0.066 RESID 148 (E): N 118.404 118.404 119.523 -1.119 RESID 148 (E): HA 3.985 3.985 4.087 -0.102 RESID 148 (E): CA 58.933 58.933 58.961 -0.028 RESID 148 (E): CB 29.535 29.535 29.284 0.251 RESID 148 (E): H 7.801 7.801 7.634 0.167 RESID 149 (F): N 120.305 120.305 122.950 -2.645 RESID 149 (F): HA 3.970 3.970 4.413 -0.443 RESID 149 (F): CA 61.341 61.341 60.590 0.751 RESID 149 (F): CB 39.011 39.011 39.383 -0.372 RESID 149 (F): H 8.358 8.358 8.285 0.073 RESID 150 (F): N 112.582 112.582 115.317 -2.735 RESID 150 (F): HA 4.255 4.255 4.105 0.150 RESID 150 (F): CA 59.075 59.075 58.663 0.412 RESID 150 (F): CB 39.487 39.487 38.710 0.777 RESID 150 (F): H 6.927 6.927 7.494 -0.567 RESID 151 (H): N 118.966 118.966 115.850 3.116 RESID 151 (H): HA 4.370 4.370 4.293 0.077 RESID 151 (H): CA 56.788 56.788 57.020 -0.232 RESID 151 (H): CB 28.827 28.827 28.199 0.628 RESID 151 (H): H 7.483 7.483 7.598 -0.115 RESID 152 (V): N 120.499 120.499 118.423 2.076 RESID 152 (V): HA 3.950 3.950 3.811 0.139 RESID 152 (V): CA 62.110 62.110 65.841 -3.731 RESID 152 (V): CB 32.593 32.593 32.111 0.482 RESID 152 (V): H 8.103 8.103 7.769 0.334 RESID 153 (E): N 123.580 123.580 116.001 7.579 RESID 153 (E): HA 4.162 4.162 4.358 -0.196 RESID 153 (E): CA 56.433 56.433 55.222 1.211 RESID 153 (E): CB 30.101 30.101 29.783 0.318 RESID 153 (E): H 8.446 8.446 8.509 -0.063 RESID 154 (D): N 120.964 120.964 119.272 1.692 RESID 154 (D): HA 4.565 4.565 4.594 -0.029 RESID 154 (D): CA 54.106 54.106 52.830 1.276 RESID 154 (D): CB 40.836 40.836 42.207 -1.371 RESID 154 (D): H 8.325 8.325 7.099 1.226 RESID 155 (L): N 122.311 122.311 117.369 4.942 RESID 155 (L): HA 4.230 4.230 4.680 -0.450 RESID 155 (L): CA 55.340 55.340 55.178 0.162 RESID 155 (L): CB 42.094 42.094 40.430 1.664 RESID 155 (L): H 8.210 8.210 8.248 -0.038 RESID 156 (E): N 120.023 120.023 120.489 -0.466 RESID 156 (E): HA 4.218 4.218 4.503 -0.285 RESID 156 (E): CA 56.831 56.831 56.862 -0.031 RESID 156 (E): CB 29.930 29.930 31.730 -1.800 RESID 156 (E): H 8.396 8.396 8.705 -0.309 RESID 157 (G): N 109.371 109.371 105.950 3.421 RESID 157 (G): CA 45.327 45.327 44.950 0.377 RESID 157 (G): H 8.323 8.323 8.983 -0.660 RESID 158 (G): N 108.074 108.074 108.913 -0.839 RESID 158 (G): CA 45.061 45.061 44.942 0.119 RESID 158 (G): H 8.226 8.226 7.883 0.343 RESID 159 (H): N 117.875 117.875 117.908 -0.033 RESID 159 (H): HA 4.551 4.551 4.169 0.382 RESID 159 (H): CA 55.600 55.600 55.692 -0.092 RESID 159 (H): CB 29.800 29.800 29.730 0.070 RESID 159 (H): H 8.210 8.210 8.752 -0.542 RESID 161 (H): N 125.094 125.094 116.393 8.701 RESID 161 (H): HA 4.585 4.585 4.585 -0.000 RESID 161 (H): H 8.162 8.162 7.659 0.503 N HA C CA CB H RESID 3 (D): 3.115 -0.025 ----- 0.957 -1.577 0.810 RESID 4 (E): 5.868 0.179 ----- -0.530 -0.523 0.079 RESID 5 (L): 0.449 0.372 ----- 0.232 -0.791 0.372 RESID 6 (Y): 3.579 -0.353 ----- 1.032 0.123 -0.284 RESID 7 (R): 0.291 -0.215 ----- 1.428 0.520 0.337 RESID 8 (Q): -0.656 -0.041 ----- -0.220 0.130 0.452 RESID 9 (S): -2.471 0.295 ----- 0.584 0.412 -0.124 RESID 10 (L): -3.379 0.035 ----- -0.497 -0.468 0.639 RESID 11 (E): 0.792 -0.043 ----- 0.348 0.245 -0.155 RESID 12 (I): -3.663 -0.384 ----- 0.347 1.630 -0.138 RESID 13 (I): -1.488 -0.277 ----- 0.838 0.110 0.474 RESID 14 (S): -2.077 -0.134 ----- 0.056 -0.875 0.640 RESID 15 (R): -1.852 0.107 ----- -0.095 -0.340 -0.473 RESID 16 (Y): -1.639 0.013 ----- -0.193 0.358 0.390 RESID 17 (L): -0.829 -0.300 ----- 1.147 -1.278 0.049 RESID 18 (R): -2.510 -0.064 ----- 1.811 0.786 0.281 RESID 19 (E): 1.326 0.040 ----- -0.349 0.751 -0.344 RESID 20 (Q): 2.118 -0.388 ----- 0.168 0.576 0.194 RESID 21 (A): -4.369 -0.115 ----- -0.588 1.473 -0.334 RESID 22 (T): -6.039 0.065 ----- -0.857 0.319 0.221 RESID 23 (G): 1.475 ----- ----- 0.778 ----- -0.041 RESID 24 (A): 0.234 -0.210 ----- -0.376 -0.817 0.061 RESID 25 (K): 2.665 -0.577 ----- 1.128 -1.646 0.154 RESID 26 (D): 2.795 -0.034 ----- -0.730 -0.145 -0.185 RESID 27 (T): 0.768 -0.201 ----- 0.079 0.056 0.025 RESID 28 (K): 2.209 -0.135 ----- 0.689 -0.676 0.585 RESID 29 (P): ----- 0.073 ----- -0.123 -0.199 ----- RESID 30 (M): 0.204 0.028 ----- 0.247 0.107 0.325 RESID 31 (G): -0.409 ----- ----- -1.197 ----- 0.083 RESID 32 (R): 1.554 -0.163 ----- 0.558 -1.214 0.440 RESID 33 (S): 4.442 -0.042 ----- 1.146 -1.026 0.488 RESID 34 (G): -4.226 ----- ----- 0.495 ----- -0.630 RESID 35 (A): -1.441 -0.047 ----- 0.191 0.212 0.257 RESID 36 (T): 0.259 -0.012 ----- 0.220 -0.442 0.213 RESID 37 (S): 0.992 -0.089 ----- 1.080 -0.405 0.255 RESID 38 (R): -1.503 -0.143 ----- 0.770 -0.356 0.742 RESID 39 (K): -0.380 0.116 ----- -0.570 0.571 -0.365 RESID 40 (A): 3.164 -0.203 ----- 0.379 0.065 1.044 RESID 41 (L): -0.319 0.049 ----- 0.009 -0.022 0.271 RESID 42 (E): 1.166 -0.031 ----- 0.049 0.154 -0.035 RESID 43 (T): -0.644 -0.254 ----- 1.215 -0.452 0.401 RESID 44 (L): 1.377 -0.257 ----- -0.369 -0.166 -0.276 RESID 45 (R): 0.273 -0.360 ----- 1.093 0.658 0.660 RESID 46 (R): -3.925 0.141 ----- -0.811 0.061 -0.711 RESID 47 (V): 2.358 -0.134 ----- -0.707 0.359 0.448 RESID 48 (G): 0.337 ----- ----- -1.266 ----- 0.295 RESID 49 (D): -0.783 -0.002 ----- 0.079 0.202 -0.685 RESID 50 (G): -1.106 ----- ----- -0.295 ----- -0.070 RESID 51 (V): -0.381 0.185 ----- -0.119 0.060 -0.390 RESID 52 (Q): -1.523 -0.202 ----- 0.791 0.861 -0.348 RESID 53 (R): -0.866 -0.059 ----- 1.146 0.618 -0.195 RESID 54 (N): -1.121 -0.143 ----- -0.727 -0.080 0.515 RESID 55 (H): -3.131 0.151 ----- -1.722 -1.759 -0.508 RESID 56 (E): 1.126 -0.241 ----- 0.893 0.625 -1.331 RESID 57 (T): -0.826 -0.100 ----- 0.684 -0.586 0.037 RESID 58 (A): 2.529 0.055 ----- 0.004 -0.262 0.237 RESID 59 (F): 0.721 0.433 ----- -2.271 -2.808 0.775 RESID 60 (Q): 1.591 0.042 ----- 0.114 -0.023 0.006 RESID 61 (G): -0.045 ----- ----- 0.218 ----- 0.170 RESID 62 (M): 0.726 -0.260 ----- 0.353 1.031 0.619 RESID 63 (L): -0.924 0.067 ----- -0.565 1.228 -0.532 RESID 64 (R): -1.125 -0.037 ----- 0.178 -0.419 -0.447 RESID 65 (K): -0.201 -0.330 ----- 0.496 -0.366 -0.251 RESID 66 (L): -0.674 -0.217 ----- -0.467 -0.468 -0.025 RESID 67 (D): 4.577 -0.016 ----- -3.356 -0.583 -0.232 RESID 68 (I): 2.506 -0.043 ----- -0.412 1.001 0.056 RESID 69 (K): 2.047 0.165 ----- -0.431 1.058 0.959 RESID 70 (N): -0.217 -0.105 ----- 0.045 -0.419 -0.311 RESID 71 (E): -0.676 -0.005 ----- -0.536 -0.061 -0.162 RESID 72 (D): 2.647 0.019 ----- -0.071 -0.093 0.131 RESID 73 (D): -0.442 0.064 ----- -0.863 1.406 0.331 RESID 74 (V): -2.686 0.104 ----- -0.980 -0.384 0.220 RESID 75 (K): 0.497 0.158 ----- -0.514 -0.168 0.124 RESID 76 (S): -1.356 0.148 ----- -0.976 -0.049 0.205 RESID 77 (L): 0.267 0.193 ----- -0.931 0.225 -0.591 RESID 78 (S): 1.183 -0.149 ----- 0.643 -0.717 0.287 RESID 79 (R): -1.247 0.021 ----- 0.000 0.270 -0.218 RESID 80 (V): -3.350 -0.049 ----- -2.039 0.456 -0.026 RESID 81 (M): -0.625 -0.158 ----- 0.767 1.020 -0.184 RESID 82 (I): -2.742 -0.013 ----- -1.238 0.437 -0.316 RESID 83 (H): 0.197 0.044 ----- -1.604 0.397 -0.046 RESID 84 (V): -2.905 0.024 ----- -1.666 0.487 -0.065 RESID 85 (F): 0.865 0.240 ----- -1.110 1.794 0.157 RESID 86 (S): -0.499 -0.042 ----- -0.274 -0.311 -0.094 RESID 87 (D): -2.101 -0.083 ----- -1.215 -0.375 0.156 RESID 88 (G): -4.287 ----- ----- -0.044 ----- -0.434 RESID 89 (V): -0.103 0.111 ----- -1.225 0.686 -0.208 RESID 90 (T): 11.334 0.103 ----- -2.077 1.628 -0.146 RESID 91 (N): ----- 0.343 ----- -1.665 1.016 0.804 RESID 92 (W): -1.363 0.313 ----- 3.152 1.571 1.323 RESID 93 (G): -0.796 ----- ----- 0.691 ----- 0.517 RESID 94 (R): 2.039 0.003 ----- 0.395 0.747 0.859 RESID 95 (I): 0.178 -0.170 ----- 1.794 0.709 -0.005 RESID 96 (V): -1.100 0.012 ----- -0.209 -0.370 1.154 RESID 97 (T): 5.570 -0.210 ----- 1.414 -1.430 0.910 RESID 98 (L): -1.182 -0.259 ----- 0.558 -0.631 -0.327 RESID 99 (I): 0.023 -0.169 ----- 0.824 0.933 -0.018 RESID 100 (S): -0.033 -0.097 ----- 0.946 -0.382 0.449 RESID 101 (F): 1.983 -0.289 ----- 0.833 -1.171 0.100 RESID 102 (G): -0.725 ----- ----- 1.090 ----- -0.094 RESID 103 (A): 0.177 -0.135 ----- 1.054 0.018 0.424 RESID 104 (F): 0.963 -0.151 ----- 0.581 0.482 0.108 RESID 105 (V): 1.283 -0.279 ----- -0.236 -0.259 0.339 RESID 106 (A): 0.997 -0.134 ----- 0.098 0.018 0.654 RESID 107 (K): -2.583 -0.091 ----- 0.767 -0.119 0.238 RESID 108 (H): 1.313 -0.102 ----- 0.452 0.161 -0.116 RESID 109 (L): -2.142 -0.116 ----- -1.146 -1.983 0.157 RESID 110 (K): -0.698 0.045 ----- -0.718 -0.015 -0.457 RESID 111 (T): -0.088 -0.011 ----- -0.143 -0.180 0.135 RESID 112 (I): -1.760 0.119 ----- 0.109 -0.466 -0.116 RESID 113 (N): 0.537 0.178 ----- -0.428 -0.644 -0.060 RESID 114 (Q): 0.772 0.329 ----- -0.825 1.130 0.204 RESID 115 (E): -1.523 -0.324 ----- -0.249 -0.010 0.323 RESID 116 (S): 0.393 0.093 ----- -0.540 -0.696 0.085 RESID 117 (S): -1.545 0.261 ----- -0.836 1.086 0.140 RESID 118 (I): 0.766 -0.133 ----- 0.761 -0.904 0.239 RESID 119 (E): 0.179 0.041 ----- 0.519 -1.685 0.509 RESID 120 (P): ----- 0.027 ----- 0.163 -1.285 ----- RESID 121 (L): 1.072 -0.055 ----- 0.702 -0.673 -0.552 RESID 122 (A): 0.568 -0.136 ----- -0.066 -0.229 0.429 RESID 123 (E): 2.411 -0.003 ----- 0.672 -0.247 0.117 RESID 124 (S): -0.349 0.153 ----- 0.089 0.011 0.299 RESID 125 (I): -2.262 -0.183 ----- 0.103 0.596 0.081 RESID 126 (T): 0.661 -0.491 ----- 1.494 -0.829 -0.192 RESID 127 (D): -2.012 -0.101 ----- 0.692 0.901 0.642 RESID 128 (V): -2.689 -0.060 ----- -0.056 -0.088 -0.273 RESID 129 (L): -0.143 -0.090 ----- 0.360 0.457 0.196 RESID 130 (V): -3.516 -0.166 ----- -0.279 -0.356 0.394 RESID 131 (R): -3.719 0.144 ----- 0.525 -0.125 0.409 RESID 132 (T): -2.168 0.056 ----- 1.451 -0.013 -0.343 RESID 133 (K): -2.056 0.093 ----- -1.998 -2.037 -0.277 RESID 134 (R): -0.990 -0.295 ----- 0.661 0.287 -0.365 RESID 135 (D): -4.198 -0.108 ----- -0.238 0.009 -0.535 RESID 136 (W): 2.462 -0.554 ----- 2.270 -0.638 -0.055 RESID 137 (L): -2.527 -0.372 ----- 0.117 1.414 0.062 RESID 138 (V): 0.229 -0.246 ----- 1.135 -0.484 0.684 RESID 139 (K): 2.177 -0.240 ----- 0.598 -0.712 -0.576 RESID 140 (Q): -0.192 -0.559 ----- -0.606 -2.869 -0.797 RESID 141 (R): -6.689 -0.114 ----- 1.137 -1.467 -0.130 RESID 142 (G): 0.216 ----- ----- -0.886 ----- 0.534 RESID 143 (W): 3.588 0.045 ----- -0.616 -0.623 1.420 RESID 144 (D): 1.204 0.130 ----- 0.357 0.125 -0.091 RESID 145 (G): 1.649 ----- ----- 0.255 ----- -1.082 RESID 146 (F): 0.944 -1.716 ----- -0.561 -0.787 -0.861 RESID 147 (V): -0.808 -0.339 ----- -0.141 0.785 0.066 RESID 148 (E): -1.119 -0.102 ----- -0.028 0.251 0.167 RESID 149 (F): -2.645 -0.443 ----- 0.751 -0.372 0.073 RESID 150 (F): -2.735 0.150 ----- 0.412 0.777 -0.567 RESID 151 (H): 3.116 0.077 ----- -0.232 0.628 -0.115 RESID 152 (V): 2.076 0.139 ----- -3.731 0.482 0.334 RESID 153 (E): 7.579 -0.196 ----- 1.211 0.318 -0.063 RESID 154 (D): 1.692 -0.029 ----- 1.276 -1.371 1.226 RESID 155 (L): 4.942 -0.450 ----- 0.162 1.664 -0.038 RESID 156 (E): -0.466 -0.285 ----- -0.031 -1.800 -0.309 RESID 157 (G): 3.421 ----- ----- 0.377 ----- -0.660 RESID 158 (G): -0.839 ----- ----- 0.119 ----- 0.343 RESID 159 (H): -0.033 0.382 ----- -0.092 0.070 -0.542 RESID 161 (H): 8.701 -0.000 ----- ----- ----- 0.503 DATA CS_STAT_INFO N RMS: 2.500 ppm Count: 155 Average Difference: -0.033 +/- 2.508 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 172 Average Difference: 0.031 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.954 ppm Count: 158 Average Difference: -0.033 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 0.855 ppm Count: 145 Average Difference: 0.070 +/- 0.855 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 156 Average Difference: -0.082 +/- 0.456 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.333 4.333 4.626 -0.293 RESID 2 (E): CA 56.183 56.183 55.618 0.565 RESID 2 (E): CB 30.150 30.150 30.880 -0.730 RESID 3 (D): N 122.553 122.553 121.438 1.115 RESID 3 (D): HA 4.729 4.729 4.613 0.116 RESID 3 (D): CA 53.659 53.659 54.315 -0.656 RESID 3 (D): CB 41.319 41.319 41.843 -0.524 RESID 3 (D): H 8.437 8.437 8.341 0.097 RESID 4 (E): N 125.121 125.121 122.568 2.553 RESID 4 (E): HA 4.235 4.235 4.008 0.227 RESID 4 (E): CA 58.915 58.915 59.935 -1.020 RESID 4 (E): CB 29.274 29.274 29.885 -0.611 RESID 4 (E): H 8.726 8.726 8.688 0.038 RESID 5 (L): N 120.976 120.976 120.662 0.314 RESID 5 (L): HA 4.517 4.517 4.183 0.334 RESID 5 (L): CA 57.939 57.939 58.052 -0.113 RESID 5 (L): CB 40.917 40.917 41.286 -0.369 RESID 5 (L): H 8.381 8.381 8.244 0.137 RESID 6 (Y): N 123.977 123.977 119.109 4.868 RESID 6 (Y): HA 3.865 3.865 4.280 -0.415 RESID 6 (Y): CA 62.721 62.721 61.565 1.156 RESID 6 (Y): CB 38.475 38.475 38.269 0.206 RESID 6 (Y): H 8.342 8.342 8.299 0.043 RESID 7 (R): N 118.301 118.301 118.392 -0.091 RESID 7 (R): HA 3.828 3.828 3.863 -0.035 RESID 7 (R): CA 59.619 59.619 59.796 -0.177 RESID 7 (R): CB 29.720 29.720 30.062 -0.342 RESID 7 (R): H 8.452 8.452 8.303 0.149 RESID 8 (Q): N 119.421 119.421 119.470 -0.049 RESID 8 (Q): HA 3.944 3.944 4.054 -0.110 RESID 8 (Q): CA 58.827 58.827 59.168 -0.341 RESID 8 (Q): CB 28.918 28.918 28.897 0.021 RESID 8 (Q): H 8.894 8.894 8.619 0.275 RESID 9 (S): N 113.384 113.384 116.746 -3.362 RESID 9 (S): HA 4.007 4.007 4.071 -0.064 RESID 9 (S): CA 62.117 62.117 61.742 0.374 RESID 9 (S): CB 63.544 63.544 63.311 0.233 RESID 9 (S): H 8.018 8.018 8.058 -0.040 RESID 10 (L): N 121.112 121.112 124.039 -2.927 RESID 10 (L): HA 4.130 4.130 4.020 0.110 RESID 10 (L): CA 57.022 57.022 57.784 -0.762 RESID 10 (L): CB 41.146 41.146 41.337 -0.192 RESID 10 (L): H 8.599 8.599 8.422 0.177 RESID 11 (E): N 120.653 120.653 119.588 1.065 RESID 11 (E): HA 3.914 3.914 3.916 -0.002 RESID 11 (E): CA 59.627 59.627 59.637 -0.010 RESID 11 (E): CB 29.298 29.298 29.569 -0.271 RESID 11 (E): H 7.806 7.806 7.595 0.211 RESID 12 (I): N 117.297 117.297 119.503 -2.206 RESID 12 (I): HA 3.121 3.121 3.517 -0.396 RESID 12 (I): CA 65.774 65.774 65.655 0.119 RESID 12 (I): CB 39.143 39.143 37.571 1.572 RESID 12 (I): H 7.401 7.401 7.911 -0.510 RESID 13 (I): N 117.560 117.560 118.897 -1.337 RESID 13 (I): HA 3.302 3.302 3.502 -0.200 RESID 13 (I): CA 66.420 66.420 65.735 0.685 RESID 13 (I): CB 37.714 37.714 37.541 0.173 RESID 13 (I): H 8.378 8.378 8.147 0.231 RESID 14 (S): N 113.892 113.892 116.361 -2.469 RESID 14 (S): HA 3.889 3.889 3.963 -0.074 RESID 14 (S): CA 62.310 62.310 61.844 0.466 RESID 14 (S): CB 62.282 62.282 63.073 -0.791 RESID 14 (S): H 9.048 9.048 8.353 0.695 RESID 15 (R): N 118.890 118.890 120.394 -1.504 RESID 15 (R): HA 4.033 4.033 3.935 0.098 RESID 15 (R): CA 59.496 59.496 59.588 -0.092 RESID 15 (R): CB 29.727 29.727 30.012 -0.285 RESID 15 (R): H 7.655 7.655 8.089 -0.434 RESID 16 (Y): N 119.757 119.757 121.256 -1.499 RESID 16 (Y): HA 4.146 4.146 4.119 0.027 RESID 16 (Y): CA 61.265 61.265 61.478 -0.213 RESID 16 (Y): CB 38.495 38.495 38.204 0.291 RESID 16 (Y): H 8.351 8.351 7.925 0.426 RESID 17 (L): N 118.494 118.494 119.532 -1.038 RESID 17 (L): HA 3.375 3.375 3.708 -0.333 RESID 17 (L): CA 59.627 59.627 58.427 1.200 RESID 17 (L): CB 39.949 39.949 41.192 -1.243 RESID 17 (L): H 8.578 8.578 8.521 0.057 RESID 18 (R): N 115.962 115.962 118.494 -2.532 RESID 18 (R): HA 3.858 3.858 3.883 -0.025 RESID 18 (R): CA 60.233 60.233 58.535 1.698 RESID 18 (R): CB 29.993 29.993 29.516 0.477 RESID 18 (R): H 8.044 8.044 8.271 -0.227 RESID 19 (E): N 120.998 120.998 119.321 1.677 RESID 19 (E): HA 4.153 4.153 4.179 -0.026 RESID 19 (E): CA 58.857 58.857 58.576 0.281 RESID 19 (E): CB 29.661 29.661 28.818 0.843 RESID 19 (E): H 8.268 8.268 8.514 -0.246 RESID 20 (Q): N 119.903 119.903 120.038 -0.135 RESID 20 (Q): HA 3.715 3.715 3.971 -0.256 RESID 20 (Q): CA 58.008 58.008 57.734 0.274 RESID 20 (Q): CB 28.666 28.666 27.911 0.755 RESID 20 (Q): H 8.193 8.193 8.178 0.015 RESID 21 (A): N 117.771 117.771 119.972 -2.201 RESID 21 (A): HA 3.985 3.985 4.196 -0.211 RESID 21 (A): CA 54.397 54.397 54.144 0.253 RESID 21 (A): CB 20.022 20.022 19.362 0.660 RESID 21 (A): H 7.883 7.883 7.479 0.404 RESID 22 (T): N 103.721 103.721 109.882 -6.161 RESID 22 (T): HA 4.279 4.279 4.165 0.114 RESID 22 (T): CA 62.357 62.357 63.575 -1.218 RESID 22 (T): CB 71.071 71.071 70.370 0.701 RESID 22 (T): H 8.024 8.024 7.907 0.117 RESID 23 (G): N 111.610 111.610 110.769 0.841 RESID 23 (G): CA 45.574 45.574 45.044 0.531 RESID 23 (G): H 8.155 8.155 8.238 -0.083 RESID 24 (A): N 123.004 123.004 125.231 -2.227 RESID 24 (A): HA 4.526 4.526 4.672 -0.146 RESID 24 (A): CA 50.763 50.763 50.985 -0.222 RESID 24 (A): CB 20.186 20.186 20.104 0.082 RESID 24 (A): H 7.763 7.763 7.678 0.085 RESID 25 (K): N 121.392 121.392 122.802 -1.410 RESID 25 (K): HA 4.181 4.181 4.330 -0.149 RESID 25 (K): CA 55.729 55.729 55.857 -0.128 RESID 25 (K): CB 33.175 33.175 32.534 0.641 RESID 25 (K): H 8.349 8.349 8.365 -0.016 RESID 26 (D): N 124.433 124.433 122.076 2.357 RESID 26 (D): HA 4.618 4.618 4.518 0.100 RESID 26 (D): CA 53.735 53.735 54.871 -1.137 RESID 26 (D): CB 41.402 41.402 41.748 -0.346 RESID 26 (D): H 8.803 8.803 8.698 0.105 RESID 27 (T): N 116.332 116.332 115.362 0.970 RESID 27 (T): HA 4.249 4.249 4.409 -0.160 RESID 27 (T): CA 61.268 61.268 61.316 -0.047 RESID 27 (T): CB 68.993 68.993 68.984 0.009 RESID 27 (T): H 8.363 8.363 8.233 0.130 RESID 28 (K): N 125.551 125.551 123.581 1.970 RESID 28 (K): HA 4.437 4.437 4.581 -0.144 RESID 28 (K): CA 55.188 55.188 55.191 -0.003 RESID 28 (K): CB 31.409 31.409 31.860 -0.451 RESID 28 (K): H 8.346 8.346 8.243 0.103 RESID 29 (P): HA 4.392 4.392 4.290 0.102 RESID 29 (P): CA 63.164 63.164 63.860 -0.696 RESID 29 (P): CB 31.904 31.904 31.980 -0.076 RESID 30 (M): N 121.136 121.136 122.920 -1.784 RESID 30 (M): HA 4.381 4.381 4.598 -0.217 RESID 30 (M): CA 55.229 55.229 54.618 0.611 RESID 30 (M): CB 33.819 33.819 34.350 -0.531 RESID 30 (M): H 8.585 8.585 7.901 0.684 RESID 31 (G): N 109.849 109.849 107.419 2.430 RESID 31 (G): CA 44.983 44.983 44.763 0.221 RESID 31 (G): H 8.930 8.930 8.240 0.690 RESID 32 (R): N 121.001 121.001 119.799 1.202 RESID 32 (R): HA 4.239 4.239 3.942 0.297 RESID 32 (R): CA 56.755 56.755 58.218 -1.463 RESID 32 (R): CB 30.110 30.110 30.413 -0.303 RESID 32 (R): H 8.447 8.447 8.670 -0.223 RESID 33 (S): N 119.991 119.991 113.127 6.864 RESID 33 (S): HA 4.386 4.386 4.406 -0.020 RESID 33 (S): CA 58.502 58.502 57.656 0.846 RESID 33 (S): CB 62.609 62.609 63.662 -1.053 RESID 33 (S): H 8.667 8.667 7.988 0.679 RESID 34 (G): N 108.582 108.582 113.725 -5.143 RESID 34 (G): CA 46.637 46.637 46.072 0.565 RESID 34 (G): H 8.216 8.216 8.677 -0.461 RESID 35 (A): N 123.445 123.445 125.135 -1.690 RESID 35 (A): HA 4.193 4.193 3.987 0.206 RESID 35 (A): CA 54.770 54.770 55.084 -0.313 RESID 35 (A): CB 18.437 18.437 18.101 0.336 RESID 35 (A): H 8.506 8.506 8.374 0.132 RESID 36 (T): N 115.716 115.716 114.787 0.929 RESID 36 (T): HA 3.919 3.919 3.914 0.005 RESID 36 (T): CA 67.249 67.249 66.818 0.431 RESID 36 (T): CB 68.225 68.225 68.551 -0.326 RESID 36 (T): H 8.262 8.262 8.510 -0.248 RESID 37 (S): N 117.911 117.911 117.697 0.214 RESID 37 (S): HA 3.869 3.869 3.978 -0.109 RESID 37 (S): CA 62.333 62.333 62.041 0.292 RESID 37 (S): CB 62.333 62.333 62.765 -0.432 RESID 37 (S): H 8.389 8.389 7.838 0.551 RESID 38 (R): N 120.924 120.924 120.401 0.523 RESID 38 (R): HA 3.901 3.901 4.052 -0.151 RESID 38 (R): CA 59.923 59.923 58.360 1.563 RESID 38 (R): CB 29.759 29.759 29.590 0.169 RESID 38 (R): H 8.278 8.278 8.182 0.096 RESID 39 (K): N 119.172 119.172 120.077 -0.905 RESID 39 (K): HA 4.151 4.151 4.062 0.089 RESID 39 (K): CA 59.086 59.086 59.432 -0.346 RESID 39 (K): CB 32.807 32.807 32.239 0.568 RESID 39 (K): H 7.930 7.930 8.434 -0.504 RESID 40 (A): N 125.586 125.586 123.419 2.167 RESID 40 (A): HA 4.175 4.175 4.181 -0.006 RESID 40 (A): CA 55.633 55.633 55.243 0.390 RESID 40 (A): CB 18.675 18.675 18.336 0.339 RESID 40 (A): H 9.192 9.192 8.166 1.026 RESID 41 (L): N 120.080 120.080 119.582 0.498 RESID 41 (L): HA 3.930 3.930 3.820 0.110 RESID 41 (L): CA 58.169 58.169 57.928 0.240 RESID 41 (L): CB 41.683 41.683 41.601 0.082 RESID 41 (L): H 8.209 8.209 7.985 0.224 RESID 42 (E): N 117.875 117.875 118.412 -0.537 RESID 42 (E): HA 3.977 3.977 3.986 -0.009 RESID 42 (E): CA 59.335 59.335 59.188 0.147 RESID 42 (E): CB 29.176 29.176 29.136 0.041 RESID 42 (E): H 8.197 8.197 8.104 0.093 RESID 43 (T): N 116.912 116.912 116.939 -0.027 RESID 43 (T): HA 3.793 3.793 4.028 -0.235 RESID 43 (T): CA 67.517 67.517 66.696 0.821 RESID 43 (T): CB 68.089 68.089 68.644 -0.556 RESID 43 (T): H 8.183 8.183 8.248 -0.065 RESID 44 (L): N 123.099 123.099 119.783 3.316 RESID 44 (L): HA 3.699 3.699 3.794 -0.095 RESID 44 (L): CA 58.261 58.261 57.950 0.311 RESID 44 (L): CB 40.988 40.988 40.677 0.311 RESID 44 (L): H 8.509 8.509 8.424 0.085 RESID 45 (R): N 116.885 116.885 118.418 -1.533 RESID 45 (R): HA 4.125 4.125 4.373 -0.248 RESID 45 (R): CA 59.617 59.617 59.642 -0.025 RESID 45 (R): CB 30.423 30.423 30.292 0.131 RESID 45 (R): H 8.398 8.398 7.626 0.772 RESID 46 (R): N 117.297 117.297 118.983 -1.686 RESID 46 (R): HA 4.229 4.229 4.129 0.100 RESID 46 (R): CA 58.427 58.427 58.904 -0.477 RESID 46 (R): CB 30.408 30.408 30.082 0.326 RESID 46 (R): H 7.421 7.421 7.637 -0.216 RESID 47 (V): N 114.304 114.304 114.401 -0.097 RESID 47 (V): HA 4.094 4.094 4.267 -0.173 RESID 47 (V): CA 63.242 63.242 63.979 -0.737 RESID 47 (V): CB 32.378 32.378 31.810 0.568 RESID 47 (V): H 8.515 8.515 8.073 0.442 RESID 48 (G): N 110.132 110.132 109.451 0.681 RESID 48 (G): CA 46.588 46.588 47.334 -0.746 RESID 48 (G): H 8.890 8.890 7.992 0.898 RESID 49 (D): N 121.292 121.292 122.459 -1.167 RESID 49 (D): HA 4.456 4.456 4.405 0.051 RESID 49 (D): CA 57.787 57.787 58.197 -0.410 RESID 49 (D): CB 40.912 40.912 40.707 0.205 RESID 49 (D): H 7.392 7.392 8.008 -0.616 RESID 50 (G): N 106.682 106.682 107.405 -0.723 RESID 50 (G): CA 46.932 46.932 47.308 -0.376 RESID 50 (G): H 8.132 8.132 8.408 -0.276 RESID 51 (V): N 121.747 121.747 122.872 -1.125 RESID 51 (V): HA 3.944 3.944 3.697 0.247 RESID 51 (V): CA 66.355 66.355 65.897 0.458 RESID 51 (V): CB 31.594 31.594 30.985 0.609 RESID 51 (V): H 7.476 7.476 7.466 0.010 RESID 52 (Q): N 118.494 118.494 118.609 -0.115 RESID 52 (Q): HA 3.913 3.913 4.111 -0.198 RESID 52 (Q): CA 60.391 60.391 59.345 1.046 RESID 52 (Q): CB 29.682 29.682 28.780 0.902 RESID 52 (Q): H 8.439 8.439 8.520 -0.081 RESID 53 (R): N 116.807 116.807 118.816 -2.009 RESID 53 (R): HA 4.163 4.163 4.248 -0.085 RESID 53 (R): CA 59.086 59.086 58.155 0.931 RESID 53 (R): CB 30.009 30.009 29.700 0.309 RESID 53 (R): H 7.873 7.873 8.386 -0.513 RESID 54 (N): N 116.356 116.356 118.241 -1.885 RESID 54 (N): HA 4.448 4.448 4.516 -0.068 RESID 54 (N): CA 54.694 54.694 55.673 -0.979 RESID 54 (N): CB 38.302 38.302 38.161 0.141 RESID 54 (N): H 8.123 8.123 8.522 -0.399 RESID 55 (H): N 114.809 114.809 117.286 -2.477 RESID 55 (H): HA 4.504 4.504 4.224 0.280 RESID 55 (H): CA 55.949 55.949 57.354 -1.405 RESID 55 (H): CB 28.341 28.341 29.579 -1.238 RESID 55 (H): H 7.558 7.558 8.274 -0.716 RESID 56 (E): N 121.943 121.943 120.397 1.546 RESID 56 (E): HA 3.640 3.640 3.574 0.066 RESID 56 (E): CA 61.360 61.360 60.283 1.077 RESID 56 (E): CB 30.006 30.006 29.325 0.681 RESID 56 (E): H 7.071 7.071 7.594 -0.523 RESID 57 (T): N 112.827 112.827 113.769 -0.942 RESID 57 (T): HA 3.984 3.984 4.046 -0.062 RESID 57 (T): CA 66.247 66.247 65.572 0.675 RESID 57 (T): CB 68.002 68.002 68.507 -0.505 RESID 57 (T): H 8.324 8.324 8.282 0.042 RESID 58 (A): N 126.520 126.520 123.787 2.733 RESID 58 (A): HA 4.147 4.147 4.103 0.044 RESID 58 (A): CA 54.707 54.707 54.645 0.062 RESID 58 (A): CB 17.734 17.734 18.053 -0.319 RESID 58 (A): H 7.910 7.910 7.455 0.455 RESID 59 (F): N 119.326 119.326 118.271 1.055 RESID 59 (F): HA 4.518 4.518 4.136 0.382 RESID 59 (F): CA 56.946 56.946 58.914 -1.968 RESID 59 (F): CB 34.583 34.583 37.522 -2.939 RESID 59 (F): H 9.017 9.017 8.219 0.798 RESID 60 (Q): N 119.670 119.670 118.060 1.610 RESID 60 (Q): HA 4.232 4.232 4.132 0.100 RESID 60 (Q): CA 59.359 59.359 59.275 0.084 RESID 60 (Q): CB 28.009 28.009 27.981 0.028 RESID 60 (Q): H 8.678 8.678 8.954 -0.276 RESID 61 (G): N 106.140 106.140 105.766 0.374 RESID 61 (G): CA 47.085 47.085 46.689 0.396 RESID 61 (G): H 7.975 7.975 7.780 0.195 RESID 62 (M): N 120.973 120.973 119.021 1.952 RESID 62 (M): HA 4.080 4.080 4.460 -0.380 RESID 62 (M): CA 58.752 58.752 57.734 1.018 RESID 62 (M): CB 33.824 33.824 33.197 0.627 RESID 62 (M): H 8.007 8.007 7.624 0.383 RESID 63 (L): N 119.043 119.043 120.796 -1.753 RESID 63 (L): HA 4.139 4.139 4.059 0.080 RESID 63 (L): CA 57.645 57.645 58.550 -0.905 RESID 63 (L): CB 42.173 42.173 41.084 1.089 RESID 63 (L): H 8.394 8.394 8.980 -0.586 RESID 64 (R): N 117.294 117.294 119.360 -2.066 RESID 64 (R): HA 4.090 4.090 4.074 0.016 RESID 64 (R): CA 58.551 58.551 58.648 -0.097 RESID 64 (R): CB 29.772 29.772 29.981 -0.209 RESID 64 (R): H 7.912 7.912 8.115 -0.203 RESID 65 (K): N 116.840 116.840 117.409 -0.569 RESID 65 (K): HA 4.165 4.165 4.464 -0.299 RESID 65 (K): CA 57.175 57.175 56.510 0.665 RESID 65 (K): CB 32.299 32.299 32.446 -0.147 RESID 65 (K): H 7.506 7.506 7.978 -0.472 RESID 66 (L): N 119.257 119.257 119.576 -0.319 RESID 66 (L): HA 4.232 4.232 4.479 -0.247 RESID 66 (L): CA 55.442 55.442 55.918 -0.476 RESID 66 (L): CB 43.042 43.042 43.275 -0.233 RESID 66 (L): H 7.736 7.736 7.694 0.042 RESID 67 (D): N 119.743 119.743 117.312 2.431 RESID 67 (D): HA 4.457 4.457 4.328 0.129 RESID 67 (D): CA 53.850 53.850 56.903 -3.053 RESID 67 (D): CB 40.195 40.195 40.975 -0.780 RESID 67 (D): H 8.068 8.068 8.354 -0.286 RESID 68 (I): N 120.055 120.055 117.877 2.178 RESID 68 (I): HA 3.870 3.870 3.885 -0.015 RESID 68 (I): CA 61.524 61.524 62.339 -0.815 RESID 68 (I): CB 37.986 37.986 36.733 1.253 RESID 68 (I): H 8.275 8.275 8.193 0.082 RESID 69 (K): N 126.186 126.186 123.509 2.677 RESID 69 (K): HA 4.481 4.481 4.353 0.128 RESID 69 (K): CA 56.304 56.304 56.352 -0.048 RESID 69 (K): CB 34.136 34.136 33.744 0.392 RESID 69 (K): H 9.722 9.722 9.051 0.671 RESID 70 (N): N 115.056 115.056 116.414 -1.358 RESID 70 (N): HA 4.700 4.700 4.788 -0.088 RESID 70 (N): CA 51.977 51.977 52.262 -0.285 RESID 70 (N): CB 39.474 39.474 39.996 -0.522 RESID 70 (N): H 7.959 7.959 8.113 -0.154 RESID 71 (E): N 118.214 118.214 119.767 -1.553 RESID 71 (E): HA 3.967 3.967 3.948 0.019 RESID 71 (E): CA 59.354 59.354 59.917 -0.563 RESID 71 (E): CB 29.520 29.520 29.576 -0.056 RESID 71 (E): H 8.831 8.831 9.014 -0.183 RESID 72 (D): N 120.319 120.319 118.222 2.097 RESID 72 (D): HA 4.422 4.422 4.315 0.107 RESID 72 (D): CA 57.036 57.036 57.881 -0.845 RESID 72 (D): CB 39.945 39.945 40.112 -0.167 RESID 72 (D): H 8.167 8.167 8.332 -0.165 RESID 73 (D): N 119.793 119.793 119.670 0.123 RESID 73 (D): HA 4.521 4.521 4.505 0.016 RESID 73 (D): CA 56.337 56.337 57.151 -0.814 RESID 73 (D): CB 41.927 41.927 40.635 1.292 RESID 73 (D): H 8.153 8.153 7.894 0.259 RESID 74 (V): N 117.572 117.572 120.680 -3.108 RESID 74 (V): HA 3.714 3.714 3.598 0.116 RESID 74 (V): CA 65.498 65.498 66.542 -1.044 RESID 74 (V): CB 31.077 31.077 31.537 -0.460 RESID 74 (V): H 7.629 7.629 7.363 0.266 RESID 75 (K): N 119.403 119.403 119.021 0.382 RESID 75 (K): HA 4.154 4.154 4.067 0.087 RESID 75 (K): CA 59.034 59.034 59.380 -0.346 RESID 75 (K): CB 31.909 31.909 32.197 -0.288 RESID 75 (K): H 7.961 7.961 8.277 -0.316 RESID 76 (S): N 114.355 114.355 116.108 -1.753 RESID 76 (S): HA 4.453 4.453 4.279 0.174 RESID 76 (S): CA 60.061 60.061 61.611 -1.550 RESID 76 (S): CB 63.023 63.023 62.927 0.096 RESID 76 (S): H 7.919 7.919 7.639 0.280 RESID 77 (L): N 121.954 121.954 121.934 0.020 RESID 77 (L): HA 4.230 4.230 4.009 0.221 RESID 77 (L): CA 56.764 56.764 57.810 -1.046 RESID 77 (L): CB 41.695 41.695 41.415 0.280 RESID 77 (L): H 7.883 7.883 7.933 -0.050 RESID 78 (S): N 115.268 115.268 114.103 1.165 RESID 78 (S): HA 3.962 3.962 4.111 -0.149 RESID 78 (S): CA 62.337 62.337 62.122 0.215 RESID 78 (S): CB 62.218 62.218 62.966 -0.748 RESID 78 (S): H 8.185 8.185 7.788 0.397 RESID 79 (R): N 119.021 119.021 119.820 -0.799 RESID 79 (R): HA 4.090 4.090 3.956 0.134 RESID 79 (R): CA 58.849 58.849 58.436 0.413 RESID 79 (R): CB 29.930 29.930 29.542 0.388 RESID 79 (R): H 7.684 7.684 7.441 0.243 RESID 80 (V): N 116.979 116.979 120.834 -3.855 RESID 80 (V): HA 3.953 3.953 3.722 0.231 RESID 80 (V): CA 64.228 64.228 66.184 -1.956 RESID 80 (V): CB 32.210 32.210 31.692 0.518 RESID 80 (V): H 7.479 7.479 7.422 0.057 RESID 81 (M): N 117.822 117.822 118.307 -0.485 RESID 81 (M): HA 4.053 4.053 4.140 -0.087 RESID 81 (M): CA 58.322 58.322 57.561 0.761 RESID 81 (M): CB 32.555 32.555 31.370 1.185 RESID 81 (M): H 8.104 8.104 7.957 0.147 RESID 82 (I): N 116.348 116.348 118.222 -1.874 RESID 82 (I): HA 3.815 3.815 3.782 0.033 RESID 82 (I): CA 63.653 63.653 64.792 -1.139 RESID 82 (I): CB 37.879 37.879 37.390 0.489 RESID 82 (I): H 7.789 7.789 7.823 -0.034 RESID 83 (H): N 118.994 118.994 115.492 3.502 RESID 83 (H): HA 4.409 4.409 4.496 -0.087 RESID 83 (H): CA 58.245 58.245 57.644 0.601 RESID 83 (H): CB 29.735 29.735 29.535 0.200 RESID 83 (H): H 7.543 7.543 7.068 0.475 RESID 84 (V): N 117.112 117.112 120.216 -3.104 RESID 84 (V): HA 3.631 3.631 3.610 0.021 RESID 84 (V): CA 64.628 64.628 66.069 -1.441 RESID 84 (V): CB 31.904 31.904 31.598 0.306 RESID 84 (V): H 7.713 7.713 7.723 -0.010 RESID 85 (F): N 115.531 115.531 114.933 0.598 RESID 85 (F): HA 4.733 4.733 4.573 0.160 RESID 85 (F): CA 57.326 57.326 57.702 -0.376 RESID 85 (F): CB 39.507 39.507 37.248 2.259 RESID 85 (F): H 7.743 7.743 7.527 0.216 RESID 86 (S): N 114.812 114.812 116.061 -1.249 RESID 86 (S): HA 4.275 4.275 4.364 -0.089 RESID 86 (S): CA 59.832 59.832 59.603 0.229 RESID 86 (S): CB 63.482 63.482 63.479 0.003 RESID 86 (S): H 7.634 7.634 7.587 0.047 RESID 87 (D): N 120.986 120.986 122.167 -1.181 RESID 87 (D): HA 4.491 4.491 4.753 -0.262 RESID 87 (D): CA 54.032 54.032 55.141 -1.109 RESID 87 (D): CB 40.411 40.411 41.679 -1.268 RESID 87 (D): H 8.043 8.043 7.705 0.338 RESID 88 (G): N 108.171 108.171 109.121 -0.950 RESID 88 (G): CA 44.981 44.981 45.063 -0.083 RESID 88 (G): H 8.163 8.163 8.412 -0.249 RESID 89 (V): N 121.716 121.716 117.992 3.724 RESID 89 (V): HA 3.879 3.879 4.057 -0.178 RESID 89 (V): CA 62.471 62.471 61.826 0.645 RESID 89 (V): CB 32.418 32.418 32.194 0.224 RESID 89 (V): H 7.886 7.886 7.477 0.409 RESID 90 (T): N 121.669 121.669 121.468 0.201 RESID 90 (T): HA 3.657 3.657 4.049 -0.392 RESID 90 (T): CA 62.473 62.473 61.994 0.479 RESID 90 (T): CB 68.528 68.528 67.725 0.803 RESID 90 (T): H 8.201 8.201 8.168 0.033 RESID 91 (N): HA 4.162 4.162 4.485 -0.323 RESID 91 (N): CA 51.748 51.748 51.273 0.475 RESID 91 (N): CB 39.645 39.645 39.678 -0.033 RESID 91 (N): H 8.826 8.826 7.650 1.176 RESID 92 (W): N 118.437 118.437 123.722 -5.285 RESID 92 (W): HA 4.739 4.739 4.586 0.153 RESID 92 (W): CA 60.233 60.233 58.601 1.632 RESID 92 (W): CB 30.167 30.167 29.314 0.853 RESID 92 (W): H 8.942 8.942 8.191 0.751 RESID 93 (G): N 108.154 108.154 109.251 -1.097 RESID 93 (G): CA 47.544 47.544 47.258 0.286 RESID 93 (G): H 8.697 8.697 8.704 -0.007 RESID 94 (R): N 122.547 122.547 121.257 1.290 RESID 94 (R): HA 4.072 4.072 4.266 -0.194 RESID 94 (R): CA 58.556 58.556 57.801 0.755 RESID 94 (R): CB 30.201 30.201 29.701 0.500 RESID 94 (R): H 8.353 8.353 7.706 0.647 RESID 95 (I): N 120.130 120.130 120.523 -0.393 RESID 95 (I): HA 3.708 3.708 4.132 -0.424 RESID 95 (I): CA 65.511 65.511 64.016 1.495 RESID 95 (I): CB 37.486 37.486 37.018 0.468 RESID 95 (I): H 7.545 7.545 7.592 -0.047 RESID 96 (V): N 119.403 119.403 120.542 -1.139 RESID 96 (V): HA 3.723 3.723 3.785 -0.062 RESID 96 (V): CA 67.249 67.249 67.663 -0.414 RESID 96 (V): CB 31.001 31.001 31.229 -0.228 RESID 96 (V): H 8.990 8.990 8.633 0.357 RESID 97 (T): N 122.016 122.016 116.658 5.358 RESID 97 (T): HA 3.784 3.784 3.939 -0.155 RESID 97 (T): CA 68.159 68.159 67.351 0.808 RESID 97 (T): CB 67.212 67.212 68.601 -1.389 RESID 97 (T): H 8.605 8.605 7.940 0.665 RESID 98 (L): N 122.476 122.476 123.626 -1.150 RESID 98 (L): HA 3.805 3.805 4.105 -0.300 RESID 98 (L): CA 58.818 58.818 58.430 0.388 RESID 98 (L): CB 41.158 41.158 41.916 -0.758 RESID 98 (L): H 7.769 7.769 8.129 -0.360 RESID 99 (I): N 117.997 117.997 118.239 -0.242 RESID 99 (I): HA 3.509 3.509 3.674 -0.165 RESID 99 (I): CA 66.261 66.261 65.506 0.755 RESID 99 (I): CB 38.350 38.350 37.463 0.887 RESID 99 (I): H 8.175 8.175 8.061 0.114 RESID 100 (S): N 116.934 116.934 117.029 -0.095 RESID 100 (S): HA 4.447 4.447 4.379 0.068 RESID 100 (S): CA 63.290 63.290 62.804 0.486 RESID 100 (S): CB 62.867 62.867 63.059 -0.192 RESID 100 (S): H 8.989 8.989 8.736 0.253 RESID 101 (F): N 124.640 124.640 123.502 1.138 RESID 101 (F): HA 3.420 3.420 3.716 -0.296 RESID 101 (F): CA 60.499 60.499 59.789 0.709 RESID 101 (F): CB 37.333 37.333 38.399 -1.066 RESID 101 (F): H 8.513 8.513 8.515 -0.002 RESID 102 (G): N 106.116 106.116 106.959 -0.843 RESID 102 (G): CA 48.166 48.166 47.018 1.148 RESID 102 (G): H 8.111 8.111 8.214 -0.103 RESID 103 (A): N 124.560 124.560 124.639 -0.079 RESID 103 (A): HA 3.780 3.780 4.005 -0.225 RESID 103 (A): CA 55.646 55.646 54.406 1.240 RESID 103 (A): CB 18.476 18.476 18.415 0.062 RESID 103 (A): H 8.437 8.437 8.158 0.279 RESID 104 (F): N 120.981 120.981 120.273 0.708 RESID 104 (F): HA 3.989 3.989 4.191 -0.202 RESID 104 (F): CA 62.258 62.258 61.776 0.482 RESID 104 (F): CB 39.949 39.949 39.618 0.331 RESID 104 (F): H 8.213 8.213 8.169 0.044 RESID 105 (V): N 120.473 120.473 119.090 1.383 RESID 105 (V): HA 3.236 3.236 3.521 -0.285 RESID 105 (V): CA 66.348 66.348 66.481 -0.133 RESID 105 (V): CB 30.720 30.720 30.969 -0.249 RESID 105 (V): H 8.513 8.513 8.163 0.350 RESID 106 (A): N 123.948 123.948 123.018 0.930 RESID 106 (A): HA 3.660 3.660 3.778 -0.118 RESID 106 (A): CA 55.607 55.607 55.552 0.055 RESID 106 (A): CB 18.003 18.003 18.014 -0.011 RESID 106 (A): H 8.807 8.807 8.264 0.543 RESID 107 (K): N 115.836 115.836 118.194 -2.358 RESID 107 (K): HA 3.733 3.733 3.814 -0.081 RESID 107 (K): CA 60.462 60.462 59.765 0.697 RESID 107 (K): CB 31.907 31.907 32.052 -0.145 RESID 107 (K): H 7.934 7.934 7.598 0.336 RESID 108 (H): N 120.459 120.459 119.069 1.390 RESID 108 (H): HA 4.212 4.212 4.252 -0.040 RESID 108 (H): CA 59.623 59.623 59.166 0.457 RESID 108 (H): CB 29.838 29.838 29.637 0.201 RESID 108 (H): H 7.254 7.254 7.427 -0.173 RESID 109 (L): N 118.336 118.336 120.147 -1.811 RESID 109 (L): HA 3.640 3.640 3.729 -0.089 RESID 109 (L): CA 56.945 56.945 57.948 -1.003 RESID 109 (L): CB 39.709 39.709 41.624 -1.915 RESID 109 (L): H 8.709 8.709 8.405 0.304 RESID 110 (K): N 118.036 118.036 118.589 -0.553 RESID 110 (K): HA 3.944 3.944 3.929 0.015 RESID 110 (K): CA 58.967 58.967 59.522 -0.555 RESID 110 (K): CB 32.220 32.220 32.240 -0.020 RESID 110 (K): H 7.752 7.752 8.113 -0.361 RESID 111 (T): N 115.985 115.985 116.509 -0.524 RESID 111 (T): HA 3.990 3.990 4.035 -0.045 RESID 111 (T): CA 65.921 65.921 66.083 -0.162 RESID 111 (T): CB 68.611 68.611 68.927 -0.316 RESID 111 (T): H 7.832 7.832 7.688 0.144 RESID 112 (I): N 112.606 112.606 114.806 -2.200 RESID 112 (I): HA 4.454 4.454 4.307 0.147 RESID 112 (I): CA 60.922 60.922 60.955 -0.033 RESID 112 (I): CB 36.813 36.813 36.930 -0.117 RESID 112 (I): H 7.262 7.262 7.497 -0.235 RESID 113 (N): N 116.297 116.297 114.950 1.347 RESID 113 (N): HA 4.576 4.576 4.389 0.187 RESID 113 (N): CA 54.653 54.653 55.025 -0.372 RESID 113 (N): CB 36.497 36.497 37.226 -0.729 RESID 113 (N): H 7.816 7.816 7.668 0.148 RESID 114 (Q): N 117.958 117.958 117.368 0.590 RESID 114 (Q): HA 4.739 4.739 4.498 0.241 RESID 114 (Q): CA 54.079 54.079 54.251 -0.172 RESID 114 (Q): CB 28.840 28.840 27.655 1.185 RESID 114 (Q): H 8.522 8.522 8.391 0.131 RESID 115 (E): N 120.597 120.597 121.966 -1.369 RESID 115 (E): HA 3.646 3.646 3.944 -0.298 RESID 115 (E): CA 59.569 59.569 59.839 -0.270 RESID 115 (E): CB 29.061 29.061 29.250 -0.189 RESID 115 (E): H 8.881 8.881 8.564 0.317 RESID 116 (S): N 115.352 115.352 114.959 0.393 RESID 116 (S): HA 4.250 4.250 4.137 0.113 RESID 116 (S): CA 60.593 60.593 61.576 -0.983 RESID 116 (S): CB 62.231 62.231 62.496 -0.265 RESID 116 (S): H 8.702 8.702 8.625 0.077 RESID 117 (S): N 116.944 116.944 118.246 -1.302 RESID 117 (S): HA 4.461 4.461 4.109 0.352 RESID 117 (S): CA 60.219 60.219 61.354 -1.135 RESID 117 (S): CB 64.116 64.116 62.862 1.254 RESID 117 (S): H 7.963 7.963 7.723 0.240 RESID 118 (I): N 122.505 122.505 121.653 0.852 RESID 118 (I): HA 3.419 3.419 3.583 -0.164 RESID 118 (I): CA 66.227 66.227 65.099 1.128 RESID 118 (I): CB 36.723 36.723 37.510 -0.787 RESID 118 (I): H 7.945 7.945 7.478 0.467 RESID 119 (E): N 119.604 119.604 119.984 -0.380 RESID 119 (E): HA 4.244 4.244 4.198 0.046 RESID 119 (E): CA 61.540 61.540 61.340 0.200 RESID 119 (E): CB 26.092 26.092 27.812 -1.720 RESID 119 (E): H 8.244 8.244 7.891 0.353 RESID 120 (P): HA 4.446 4.446 4.458 -0.012 RESID 120 (P): CA 65.583 65.583 65.438 0.145 RESID 120 (P): CB 30.167 30.167 31.451 -1.284 RESID 121 (L): N 120.974 120.974 120.124 0.850 RESID 121 (L): HA 3.990 3.990 4.058 -0.068 RESID 121 (L): CA 58.436 58.436 57.641 0.795 RESID 121 (L): CB 40.988 40.988 41.687 -0.699 RESID 121 (L): H 7.587 7.587 8.078 -0.491 RESID 122 (A): N 121.982 121.982 121.523 0.459 RESID 122 (A): HA 3.743 3.743 3.881 -0.138 RESID 122 (A): CA 55.233 55.233 55.334 -0.101 RESID 122 (A): CB 17.687 17.687 17.888 -0.201 RESID 122 (A): H 8.593 8.593 8.110 0.483 RESID 123 (E): N 120.516 120.516 118.466 2.050 RESID 123 (E): HA 3.862 3.862 3.940 -0.078 RESID 123 (E): CA 59.995 59.995 59.453 0.542 RESID 123 (E): CB 29.298 29.298 29.476 -0.178 RESID 123 (E): H 8.568 8.568 8.500 0.068 RESID 124 (S): N 116.054 116.054 115.650 0.404 RESID 124 (S): HA 4.367 4.367 4.243 0.124 RESID 124 (S): CA 62.240 62.240 62.378 -0.138 RESID 124 (S): CB 63.074 63.074 62.911 0.163 RESID 124 (S): H 8.282 8.282 7.975 0.307 RESID 125 (I): N 120.575 120.575 122.351 -1.776 RESID 125 (I): HA 3.627 3.627 3.802 -0.175 RESID 125 (I): CA 64.655 64.655 64.415 0.240 RESID 125 (I): CB 37.413 37.413 36.731 0.682 RESID 125 (I): H 8.343 8.343 8.219 0.124 RESID 126 (T): N 116.459 116.459 115.987 0.472 RESID 126 (T): HA 3.482 3.482 4.061 -0.579 RESID 126 (T): CA 68.679 68.679 67.177 1.502 RESID 126 (T): CB 67.075 67.075 68.119 -1.044 RESID 126 (T): H 8.056 8.056 8.293 -0.237 RESID 127 (D): N 120.236 120.236 122.343 -2.107 RESID 127 (D): HA 4.481 4.481 4.531 -0.050 RESID 127 (D): CA 58.322 58.322 57.795 0.527 RESID 127 (D): CB 41.822 41.822 40.958 0.864 RESID 127 (D): H 8.813 8.813 8.527 0.286 RESID 128 (V): N 116.904 116.904 119.723 -2.819 RESID 128 (V): HA 3.677 3.677 3.797 -0.120 RESID 128 (V): CA 66.346 66.346 66.024 0.322 RESID 128 (V): CB 31.351 31.351 31.489 -0.138 RESID 128 (V): H 7.949 7.949 7.774 0.175 RESID 129 (L): N 121.043 121.043 121.230 -0.187 RESID 129 (L): HA 3.819 3.819 3.923 -0.104 RESID 129 (L): CA 58.742 58.742 58.295 0.447 RESID 129 (L): CB 42.370 42.370 42.051 0.319 RESID 129 (L): H 8.198 8.198 7.938 0.260 RESID 130 (V): N 114.370 114.370 117.805 -3.435 RESID 130 (V): HA 3.525 3.525 3.645 -0.120 RESID 130 (V): CA 66.004 66.004 65.986 0.018 RESID 130 (V): CB 31.320 31.320 31.663 -0.343 RESID 130 (V): H 8.858 8.858 8.415 0.443 RESID 131 (R): N 115.890 115.890 119.766 -3.876 RESID 131 (R): HA 4.284 4.284 4.088 0.196 RESID 131 (R): CA 59.255 59.255 58.834 0.421 RESID 131 (R): CB 30.009 30.009 30.100 -0.091 RESID 131 (R): H 8.619 8.619 8.226 0.393 RESID 132 (T): N 106.654 106.654 108.899 -2.245 RESID 132 (T): HA 4.464 4.464 4.413 0.051 RESID 132 (T): CA 64.081 64.081 63.186 0.895 RESID 132 (T): CB 69.870 69.870 69.763 0.107 RESID 132 (T): H 7.530 7.530 7.693 -0.163 RESID 133 (K): N 117.426 117.426 121.037 -3.611 RESID 133 (K): HA 5.029 5.029 4.773 0.256 RESID 133 (K): CA 53.009 53.009 54.999 -1.990 RESID 133 (K): CB 31.044 31.044 32.390 -1.346 RESID 133 (K): H 7.691 7.691 8.034 -0.343 RESID 134 (R): N 120.904 120.904 121.397 -0.493 RESID 134 (R): HA 3.679 3.679 3.853 -0.174 RESID 134 (R): CA 61.456 61.456 60.882 0.574 RESID 134 (R): CB 30.261 30.261 29.977 0.284 RESID 134 (R): H 7.341 7.341 7.569 -0.228 RESID 135 (D): N 114.262 114.262 118.294 -4.032 RESID 135 (D): HA 4.238 4.238 4.250 -0.012 RESID 135 (D): CA 57.595 57.595 57.826 -0.231 RESID 135 (D): CB 39.961 39.961 39.719 0.242 RESID 135 (D): H 8.386 8.386 8.713 -0.327 RESID 136 (W): N 121.564 121.564 119.595 1.969 RESID 136 (W): HA 3.858 3.858 4.373 -0.515 RESID 136 (W): CA 62.373 62.373 59.493 2.880 RESID 136 (W): CB 28.807 28.807 29.373 -0.566 RESID 136 (W): H 7.844 7.844 7.663 0.180 RESID 137 (L): N 117.395 117.395 119.735 -2.340 RESID 137 (L): HA 3.461 3.461 3.895 -0.434 RESID 137 (L): CA 58.325 58.325 58.201 0.124 RESID 137 (L): CB 42.979 42.979 41.592 1.387 RESID 137 (L): H 8.623 8.623 8.348 0.275 RESID 138 (V): N 118.341 118.341 117.606 0.735 RESID 138 (V): HA 3.586 3.586 3.781 -0.195 RESID 138 (V): CA 66.501 66.501 65.246 1.255 RESID 138 (V): CB 31.588 31.588 31.991 -0.403 RESID 138 (V): H 8.631 8.631 7.997 0.634 RESID 139 (K): N 122.096 122.096 118.930 3.166 RESID 139 (K): HA 3.941 3.941 4.101 -0.160 RESID 139 (K): CA 58.925 58.925 58.508 0.417 RESID 139 (K): CB 31.752 31.752 32.340 -0.588 RESID 139 (K): H 7.695 7.695 8.283 -0.588 RESID 140 (Q): N 115.416 115.416 116.278 -0.862 RESID 140 (Q): HA 3.970 3.970 4.376 -0.406 RESID 140 (Q): CA 54.309 54.309 54.967 -0.658 RESID 140 (Q): CB 27.174 27.174 29.811 -2.637 RESID 140 (Q): H 7.344 7.344 7.968 -0.624 RESID 141 (R): N 110.160 110.160 115.783 -5.623 RESID 141 (R): HA 3.899 3.899 4.036 -0.137 RESID 141 (R): CA 57.400 57.400 56.318 1.082 RESID 141 (R): CB 25.640 25.640 27.703 -2.063 RESID 141 (R): H 7.677 7.677 7.758 -0.081 RESID 142 (G): N 107.741 107.741 109.858 -2.117 RESID 142 (G): CA 45.633 45.633 46.525 -0.892 RESID 142 (G): H 8.931 8.931 8.798 0.133 RESID 143 (W): N 123.871 123.871 120.219 3.652 RESID 143 (W): HA 4.273 4.273 4.363 -0.090 RESID 143 (W): CA 59.317 59.317 58.652 0.665 RESID 143 (W): CB 28.435 28.435 29.145 -0.710 RESID 143 (W): H 9.004 9.004 7.724 1.280 RESID 144 (D): N 119.481 119.481 119.827 -0.346 RESID 144 (D): HA 4.553 4.553 4.469 0.084 RESID 144 (D): CA 57.825 57.825 57.750 0.075 RESID 144 (D): CB 40.435 40.435 40.620 -0.185 RESID 144 (D): H 8.071 8.071 7.829 0.242 RESID 145 (G): N 109.653 109.653 108.331 1.322 RESID 145 (G): CA 46.856 46.856 46.914 -0.058 RESID 145 (G): H 7.493 7.493 8.490 -0.997 RESID 146 (F): N 124.053 124.053 121.949 2.104 RESID 146 (F): HA 2.455 2.455 3.596 -1.141 RESID 146 (F): CA 60.349 60.349 61.311 -0.962 RESID 146 (F): CB 38.607 38.607 39.140 -0.533 RESID 146 (F): H 7.257 7.257 8.106 -0.849 RESID 147 (V): N 116.525 116.525 117.450 -0.925 RESID 147 (V): HA 3.298 3.298 3.727 -0.429 RESID 147 (V): CA 66.080 66.080 65.780 0.300 RESID 147 (V): CB 31.904 31.904 31.412 0.492 RESID 147 (V): H 7.700 7.700 7.558 0.142 RESID 148 (E): N 118.404 118.404 120.517 -2.113 RESID 148 (E): HA 3.985 3.985 3.991 -0.006 RESID 148 (E): CA 58.933 58.933 58.859 0.074 RESID 148 (E): CB 29.535 29.535 29.033 0.502 RESID 148 (E): H 7.801 7.801 7.883 -0.082 RESID 149 (F): N 120.305 120.305 121.954 -1.649 RESID 149 (F): HA 3.970 3.970 4.114 -0.144 RESID 149 (F): CA 61.341 61.341 61.022 0.319 RESID 149 (F): CB 39.011 39.011 39.212 -0.201 RESID 149 (F): H 8.358 8.358 8.181 0.177 RESID 150 (F): N 112.582 112.582 114.366 -1.784 RESID 150 (F): HA 4.255 4.255 4.303 -0.048 RESID 150 (F): CA 59.075 59.075 58.868 0.207 RESID 150 (F): CB 39.487 39.487 38.923 0.563 RESID 150 (F): H 6.927 6.927 7.453 -0.526 RESID 151 (H): N 118.966 118.966 115.088 3.878 RESID 151 (H): HA 4.370 4.370 4.368 0.002 RESID 151 (H): CA 56.788 56.788 56.440 0.348 RESID 151 (H): CB 28.827 28.827 27.882 0.945 RESID 151 (H): H 7.483 7.483 7.315 0.168 RESID 152 (V): N 120.499 120.499 117.764 2.735 RESID 152 (V): HA 3.950 3.950 3.845 0.105 RESID 152 (V): CA 62.110 62.110 65.902 -3.792 RESID 152 (V): CB 32.593 32.593 32.086 0.507 RESID 152 (V): H 8.103 8.103 8.002 0.101 RESID 153 (E): N 123.580 123.580 116.298 7.282 RESID 153 (E): HA 4.162 4.162 4.383 -0.221 RESID 153 (E): CA 56.433 56.433 56.193 0.240 RESID 153 (E): CB 30.101 30.101 29.630 0.471 RESID 153 (E): H 8.446 8.446 8.502 -0.056 RESID 154 (D): N 120.964 120.964 119.419 1.545 RESID 154 (D): HA 4.565 4.565 4.432 0.133 RESID 154 (D): CA 54.106 54.106 54.312 -0.206 RESID 154 (D): CB 40.836 40.836 41.953 -1.117 RESID 154 (D): H 8.325 8.325 7.951 0.374 RESID 155 (L): N 122.311 122.311 114.279 8.032 RESID 155 (L): HA 4.230 4.230 4.836 -0.606 RESID 155 (L): CA 55.340 55.340 55.111 0.229 RESID 155 (L): CB 42.094 42.094 42.034 0.060 RESID 155 (L): H 8.210 8.210 8.243 -0.033 RESID 156 (E): N 120.023 120.023 118.975 1.048 RESID 156 (E): HA 4.218 4.218 4.407 -0.189 RESID 156 (E): CA 56.831 56.831 56.108 0.723 RESID 156 (E): CB 29.930 29.930 31.935 -2.005 RESID 156 (E): H 8.396 8.396 8.226 0.170 RESID 157 (G): N 109.371 109.371 109.333 0.038 RESID 157 (G): CA 45.327 45.327 44.368 0.959 RESID 157 (G): H 8.323 8.323 8.074 0.249 RESID 158 (G): N 108.074 108.074 111.344 -3.270 RESID 158 (G): CA 45.061 45.061 44.941 0.121 RESID 158 (G): H 8.226 8.226 8.719 -0.493 RESID 159 (H): N 117.875 117.875 120.706 -2.831 RESID 159 (H): HA 4.551 4.551 4.255 0.296 RESID 159 (H): CA 55.600 55.600 56.685 -1.085 RESID 159 (H): CB 29.800 29.800 30.079 -0.279 RESID 159 (H): H 8.210 8.210 7.774 0.436 RESID 161 (H): N 125.094 125.094 122.467 2.627 RESID 161 (H): HA 4.585 4.585 4.405 0.180 RESID 161 (H): H 8.162 8.162 8.614 -0.452 N HA C CA CB H RESID 3 (D): 1.115 0.116 ----- -0.656 -0.524 0.097 RESID 4 (E): 2.553 0.227 ----- -1.020 -0.611 0.038 RESID 5 (L): 0.314 0.334 ----- -0.113 -0.369 0.137 RESID 6 (Y): 4.868 -0.415 ----- 1.156 0.206 0.043 RESID 7 (R): -0.091 -0.035 ----- -0.177 -0.342 0.149 RESID 8 (Q): -0.049 -0.110 ----- -0.341 0.021 0.275 RESID 9 (S): -3.362 -0.064 ----- 0.374 0.233 -0.040 RESID 10 (L): -2.927 0.110 ----- -0.762 -0.192 0.177 RESID 11 (E): 1.065 -0.002 ----- -0.010 -0.271 0.211 RESID 12 (I): -2.206 -0.396 ----- 0.119 1.572 -0.510 RESID 13 (I): -1.337 -0.200 ----- 0.685 0.173 0.231 RESID 14 (S): -2.469 -0.074 ----- 0.466 -0.791 0.695 RESID 15 (R): -1.504 0.098 ----- -0.092 -0.285 -0.434 RESID 16 (Y): -1.499 0.027 ----- -0.213 0.291 0.426 RESID 17 (L): -1.038 -0.333 ----- 1.200 -1.243 0.057 RESID 18 (R): -2.532 -0.025 ----- 1.698 0.477 -0.227 RESID 19 (E): 1.677 -0.026 ----- 0.281 0.843 -0.246 RESID 20 (Q): -0.135 -0.256 ----- 0.274 0.755 0.015 RESID 21 (A): -2.201 -0.211 ----- 0.253 0.660 0.404 RESID 22 (T): -6.161 0.114 ----- -1.218 0.701 0.117 RESID 23 (G): 0.841 ----- ----- 0.531 ----- -0.083 RESID 24 (A): -2.227 -0.146 ----- -0.222 0.082 0.085 RESID 25 (K): -1.410 -0.149 ----- -0.128 0.641 -0.016 RESID 26 (D): 2.357 0.100 ----- -1.137 -0.346 0.105 RESID 27 (T): 0.970 -0.160 ----- -0.047 0.009 0.130 RESID 28 (K): 1.970 -0.144 ----- -0.003 -0.451 0.103 RESID 29 (P): ----- 0.102 ----- -0.696 -0.076 ----- RESID 30 (M): -1.784 -0.217 ----- 0.611 -0.531 0.684 RESID 31 (G): 2.430 ----- ----- 0.221 ----- 0.690 RESID 32 (R): 1.202 0.297 ----- -1.463 -0.303 -0.223 RESID 33 (S): 6.864 -0.020 ----- 0.846 -1.053 0.679 RESID 34 (G): -5.143 ----- ----- 0.565 ----- -0.461 RESID 35 (A): -1.690 0.206 ----- -0.313 0.336 0.132 RESID 36 (T): 0.929 0.005 ----- 0.431 -0.326 -0.248 RESID 37 (S): 0.214 -0.109 ----- 0.292 -0.432 0.551 RESID 38 (R): 0.523 -0.151 ----- 1.563 0.169 0.096 RESID 39 (K): -0.905 0.089 ----- -0.346 0.568 -0.504 RESID 40 (A): 2.167 -0.006 ----- 0.390 0.339 1.026 RESID 41 (L): 0.498 0.110 ----- 0.240 0.082 0.224 RESID 42 (E): -0.537 -0.009 ----- 0.147 0.041 0.093 RESID 43 (T): -0.027 -0.235 ----- 0.821 -0.556 -0.065 RESID 44 (L): 3.316 -0.095 ----- 0.311 0.311 0.085 RESID 45 (R): -1.533 -0.248 ----- -0.025 0.131 0.772 RESID 46 (R): -1.686 0.100 ----- -0.477 0.326 -0.216 RESID 47 (V): -0.097 -0.173 ----- -0.737 0.568 0.442 RESID 48 (G): 0.681 ----- ----- -0.746 ----- 0.898 RESID 49 (D): -1.167 0.051 ----- -0.410 0.205 -0.616 RESID 50 (G): -0.723 ----- ----- -0.376 ----- -0.276 RESID 51 (V): -1.125 0.247 ----- 0.458 0.609 0.010 RESID 52 (Q): -0.115 -0.198 ----- 1.046 0.902 -0.081 RESID 53 (R): -2.009 -0.085 ----- 0.931 0.309 -0.513 RESID 54 (N): -1.885 -0.068 ----- -0.979 0.141 -0.399 RESID 55 (H): -2.477 0.280 ----- -1.405 -1.238 -0.716 RESID 56 (E): 1.546 0.066 ----- 1.077 0.681 -0.523 RESID 57 (T): -0.942 -0.062 ----- 0.675 -0.505 0.042 RESID 58 (A): 2.733 0.044 ----- 0.062 -0.319 0.455 RESID 59 (F): 1.055 0.382 ----- -1.968 -2.939 0.798 RESID 60 (Q): 1.610 0.100 ----- 0.084 0.028 -0.276 RESID 61 (G): 0.374 ----- ----- 0.396 ----- 0.195 RESID 62 (M): 1.952 -0.380 ----- 1.018 0.627 0.383 RESID 63 (L): -1.753 0.080 ----- -0.905 1.089 -0.586 RESID 64 (R): -2.066 0.016 ----- -0.097 -0.209 -0.203 RESID 65 (K): -0.569 -0.299 ----- 0.665 -0.147 -0.472 RESID 66 (L): -0.319 -0.247 ----- -0.476 -0.233 0.042 RESID 67 (D): 2.431 0.129 ----- -3.053 -0.780 -0.286 RESID 68 (I): 2.178 -0.015 ----- -0.815 1.253 0.082 RESID 69 (K): 2.677 0.128 ----- -0.048 0.392 0.671 RESID 70 (N): -1.358 -0.088 ----- -0.285 -0.522 -0.154 RESID 71 (E): -1.553 0.019 ----- -0.563 -0.056 -0.183 RESID 72 (D): 2.097 0.107 ----- -0.845 -0.167 -0.165 RESID 73 (D): 0.123 0.016 ----- -0.814 1.292 0.259 RESID 74 (V): -3.108 0.116 ----- -1.044 -0.460 0.266 RESID 75 (K): 0.382 0.087 ----- -0.346 -0.288 -0.316 RESID 76 (S): -1.753 0.174 ----- -1.550 0.096 0.280 RESID 77 (L): 0.020 0.221 ----- -1.046 0.280 -0.050 RESID 78 (S): 1.165 -0.149 ----- 0.215 -0.748 0.397 RESID 79 (R): -0.799 0.134 ----- 0.413 0.388 0.243 RESID 80 (V): -3.855 0.231 ----- -1.956 0.518 0.057 RESID 81 (M): -0.485 -0.087 ----- 0.761 1.185 0.147 RESID 82 (I): -1.874 0.033 ----- -1.139 0.489 -0.034 RESID 83 (H): 3.502 -0.087 ----- 0.601 0.200 0.475 RESID 84 (V): -3.104 0.021 ----- -1.441 0.306 -0.010 RESID 85 (F): 0.598 0.160 ----- -0.376 2.259 0.216 RESID 86 (S): -1.249 -0.089 ----- 0.229 0.003 0.047 RESID 87 (D): -1.181 -0.262 ----- -1.109 -1.268 0.338 RESID 88 (G): -0.950 ----- ----- -0.083 ----- -0.249 RESID 89 (V): 3.724 -0.178 ----- 0.645 0.224 0.409 RESID 90 (T): 0.201 -0.392 ----- 0.479 0.803 0.033 RESID 91 (N): ----- -0.323 ----- 0.475 -0.033 1.176 RESID 92 (W): -5.285 0.153 ----- 1.632 0.853 0.751 RESID 93 (G): -1.097 ----- ----- 0.286 ----- -0.007 RESID 94 (R): 1.290 -0.194 ----- 0.755 0.500 0.647 RESID 95 (I): -0.393 -0.424 ----- 1.495 0.468 -0.047 RESID 96 (V): -1.139 -0.062 ----- -0.414 -0.228 0.357 RESID 97 (T): 5.358 -0.155 ----- 0.808 -1.389 0.665 RESID 98 (L): -1.150 -0.300 ----- 0.388 -0.758 -0.360 RESID 99 (I): -0.242 -0.165 ----- 0.755 0.887 0.114 RESID 100 (S): -0.095 0.068 ----- 0.486 -0.192 0.253 RESID 101 (F): 1.138 -0.296 ----- 0.709 -1.066 -0.002 RESID 102 (G): -0.843 ----- ----- 1.148 ----- -0.103 RESID 103 (A): -0.079 -0.225 ----- 1.240 0.062 0.279 RESID 104 (F): 0.708 -0.202 ----- 0.482 0.331 0.044 RESID 105 (V): 1.383 -0.285 ----- -0.133 -0.249 0.350 RESID 106 (A): 0.930 -0.118 ----- 0.055 -0.011 0.543 RESID 107 (K): -2.358 -0.081 ----- 0.697 -0.145 0.336 RESID 108 (H): 1.390 -0.040 ----- 0.457 0.201 -0.173 RESID 109 (L): -1.811 -0.089 ----- -1.003 -1.915 0.304 RESID 110 (K): -0.553 0.015 ----- -0.555 -0.020 -0.361 RESID 111 (T): -0.524 -0.045 ----- -0.162 -0.316 0.144 RESID 112 (I): -2.200 0.147 ----- -0.033 -0.117 -0.235 RESID 113 (N): 1.347 0.187 ----- -0.372 -0.729 0.148 RESID 114 (Q): 0.590 0.241 ----- -0.172 1.185 0.131 RESID 115 (E): -1.369 -0.298 ----- -0.270 -0.189 0.317 RESID 116 (S): 0.393 0.113 ----- -0.983 -0.265 0.077 RESID 117 (S): -1.302 0.352 ----- -1.135 1.254 0.240 RESID 118 (I): 0.852 -0.164 ----- 1.128 -0.787 0.467 RESID 119 (E): -0.380 0.046 ----- 0.200 -1.720 0.353 RESID 120 (P): ----- -0.012 ----- 0.145 -1.284 ----- RESID 121 (L): 0.850 -0.068 ----- 0.795 -0.699 -0.491 RESID 122 (A): 0.459 -0.138 ----- -0.101 -0.201 0.483 RESID 123 (E): 2.050 -0.078 ----- 0.542 -0.178 0.068 RESID 124 (S): 0.404 0.124 ----- -0.138 0.163 0.307 RESID 125 (I): -1.776 -0.175 ----- 0.240 0.682 0.124 RESID 126 (T): 0.472 -0.579 ----- 1.502 -1.044 -0.237 RESID 127 (D): -2.107 -0.050 ----- 0.527 0.864 0.286 RESID 128 (V): -2.819 -0.120 ----- 0.322 -0.138 0.175 RESID 129 (L): -0.187 -0.104 ----- 0.447 0.319 0.260 RESID 130 (V): -3.435 -0.120 ----- 0.018 -0.343 0.443 RESID 131 (R): -3.876 0.196 ----- 0.421 -0.091 0.393 RESID 132 (T): -2.245 0.051 ----- 0.895 0.107 -0.163 RESID 133 (K): -3.611 0.256 ----- -1.990 -1.346 -0.343 RESID 134 (R): -0.493 -0.174 ----- 0.574 0.284 -0.228 RESID 135 (D): -4.032 -0.012 ----- -0.231 0.242 -0.327 RESID 136 (W): 1.969 -0.515 ----- 2.880 -0.566 0.180 RESID 137 (L): -2.340 -0.434 ----- 0.124 1.387 0.275 RESID 138 (V): 0.735 -0.195 ----- 1.255 -0.403 0.634 RESID 139 (K): 3.166 -0.160 ----- 0.417 -0.588 -0.588 RESID 140 (Q): -0.862 -0.406 ----- -0.658 -2.637 -0.624 RESID 141 (R): -5.623 -0.137 ----- 1.082 -2.063 -0.081 RESID 142 (G): -2.117 ----- ----- -0.892 ----- 0.133 RESID 143 (W): 3.652 -0.090 ----- 0.665 -0.710 1.280 RESID 144 (D): -0.346 0.084 ----- 0.075 -0.185 0.242 RESID 145 (G): 1.322 ----- ----- -0.058 ----- -0.997 RESID 146 (F): 2.104 -1.141 ----- -0.962 -0.533 -0.849 RESID 147 (V): -0.925 -0.429 ----- 0.300 0.492 0.142 RESID 148 (E): -2.113 -0.006 ----- 0.074 0.502 -0.082 RESID 149 (F): -1.649 -0.144 ----- 0.319 -0.201 0.177 RESID 150 (F): -1.784 -0.048 ----- 0.207 0.563 -0.526 RESID 151 (H): 3.878 0.002 ----- 0.348 0.945 0.168 RESID 152 (V): 2.735 0.105 ----- -3.792 0.507 0.101 RESID 153 (E): 7.282 -0.221 ----- 0.240 0.471 -0.056 RESID 154 (D): 1.545 0.133 ----- -0.206 -1.117 0.374 RESID 155 (L): 8.032 -0.606 ----- 0.229 0.060 -0.033 RESID 156 (E): 1.048 -0.189 ----- 0.723 -2.005 0.170 RESID 157 (G): 0.038 ----- ----- 0.959 ----- 0.249 RESID 158 (G): -3.270 ----- ----- 0.121 ----- -0.493 RESID 159 (H): -2.831 0.296 ----- -1.085 -0.279 0.436 RESID 161 (H): 2.627 0.180 ----- ----- ----- -0.452 DATA CS_STAT_INFO N RMS: 2.307 ppm Count: 155 Average Difference: 0.165 +/- 2.308 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 172 Average Difference: 0.032 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.871 ppm Count: 158 Average Difference: -0.025 +/- 0.873 ppm DATA CS_STAT_INFO CB RMS: 0.778 ppm Count: 145 Average Difference: 0.061 +/- 0.778 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 156 Average Difference: -0.085 +/- 0.384 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.333 4.333 4.430 -0.097 RESID 2 (E): CA 56.183 56.183 55.717 0.466 RESID 2 (E): CB 30.150 30.150 30.703 -0.553 RESID 3 (D): N 122.553 122.553 121.629 0.924 RESID 3 (D): HA 4.729 4.729 4.607 0.122 RESID 3 (D): CA 53.659 53.659 53.386 0.273 RESID 3 (D): CB 41.319 41.319 43.040 -1.721 RESID 3 (D): H 8.437 8.437 8.439 -0.002 RESID 4 (E): N 125.121 125.121 122.124 2.997 RESID 4 (E): HA 4.235 4.235 4.138 0.097 RESID 4 (E): CA 58.915 58.915 59.386 -0.471 RESID 4 (E): CB 29.274 29.274 29.703 -0.430 RESID 4 (E): H 8.726 8.726 8.749 -0.023 RESID 5 (L): N 120.976 120.976 120.486 0.490 RESID 5 (L): HA 4.517 4.517 4.177 0.340 RESID 5 (L): CA 57.939 57.939 58.347 -0.408 RESID 5 (L): CB 40.917 40.917 41.707 -0.790 RESID 5 (L): H 8.381 8.381 8.547 -0.166 RESID 6 (Y): N 123.977 123.977 118.288 5.689 RESID 6 (Y): HA 3.865 3.865 4.375 -0.510 RESID 6 (Y): CA 62.721 62.721 61.181 1.540 RESID 6 (Y): CB 38.475 38.475 38.428 0.047 RESID 6 (Y): H 8.342 8.342 7.988 0.354 RESID 7 (R): N 118.301 118.301 118.861 -0.560 RESID 7 (R): HA 3.828 3.828 3.932 -0.104 RESID 7 (R): CA 59.619 59.619 58.380 1.239 RESID 7 (R): CB 29.720 29.720 29.304 0.416 RESID 7 (R): H 8.452 8.452 8.288 0.164 RESID 8 (Q): N 119.421 119.421 119.301 0.120 RESID 8 (Q): HA 3.944 3.944 3.891 0.053 RESID 8 (Q): CA 58.827 58.827 59.436 -0.609 RESID 8 (Q): CB 28.918 28.918 28.653 0.265 RESID 8 (Q): H 8.894 8.894 8.743 0.151 RESID 9 (S): N 113.384 113.384 115.638 -2.254 RESID 9 (S): HA 4.007 4.007 3.790 0.217 RESID 9 (S): CA 62.117 62.117 61.417 0.700 RESID 9 (S): CB 63.544 63.544 63.258 0.286 RESID 9 (S): H 8.018 8.018 7.832 0.186 RESID 10 (L): N 121.112 121.112 124.367 -3.255 RESID 10 (L): HA 4.130 4.130 4.027 0.103 RESID 10 (L): CA 57.022 57.022 57.644 -0.622 RESID 10 (L): CB 41.146 41.146 41.301 -0.155 RESID 10 (L): H 8.599 8.599 8.241 0.358 RESID 11 (E): N 120.653 120.653 119.417 1.236 RESID 11 (E): HA 3.914 3.914 3.974 -0.060 RESID 11 (E): CA 59.627 59.627 59.092 0.535 RESID 11 (E): CB 29.298 29.298 29.136 0.162 RESID 11 (E): H 7.806 7.806 8.082 -0.276 RESID 12 (I): N 117.297 117.297 120.248 -2.951 RESID 12 (I): HA 3.121 3.121 3.586 -0.465 RESID 12 (I): CA 65.774 65.774 65.504 0.271 RESID 12 (I): CB 39.143 39.143 37.708 1.435 RESID 12 (I): H 7.401 7.401 7.499 -0.098 RESID 13 (I): N 117.560 117.560 119.104 -1.544 RESID 13 (I): HA 3.302 3.302 3.520 -0.218 RESID 13 (I): CA 66.420 66.420 65.849 0.571 RESID 13 (I): CB 37.714 37.714 37.480 0.234 RESID 13 (I): H 8.378 8.378 8.052 0.326 RESID 14 (S): N 113.892 113.892 116.179 -2.287 RESID 14 (S): HA 3.889 3.889 3.962 -0.073 RESID 14 (S): CA 62.310 62.310 61.864 0.446 RESID 14 (S): CB 62.282 62.282 63.037 -0.755 RESID 14 (S): H 9.048 9.048 8.427 0.621 RESID 15 (R): N 118.890 118.890 120.760 -1.870 RESID 15 (R): HA 4.033 4.033 3.949 0.084 RESID 15 (R): CA 59.496 59.496 59.609 -0.113 RESID 15 (R): CB 29.727 29.727 30.053 -0.326 RESID 15 (R): H 7.655 7.655 7.935 -0.280 RESID 16 (Y): N 119.757 119.757 121.982 -2.225 RESID 16 (Y): HA 4.146 4.146 4.210 -0.064 RESID 16 (Y): CA 61.265 61.265 60.545 0.720 RESID 16 (Y): CB 38.495 38.495 38.137 0.358 RESID 16 (Y): H 8.351 8.351 8.230 0.121 RESID 17 (L): N 118.494 118.494 119.285 -0.791 RESID 17 (L): HA 3.375 3.375 3.656 -0.281 RESID 17 (L): CA 59.627 59.627 58.376 1.251 RESID 17 (L): CB 39.949 39.949 41.102 -1.153 RESID 17 (L): H 8.578 8.578 8.571 0.007 RESID 18 (R): N 115.962 115.962 118.891 -2.929 RESID 18 (R): HA 3.858 3.858 3.938 -0.080 RESID 18 (R): CA 60.233 60.233 58.568 1.665 RESID 18 (R): CB 29.993 29.993 29.384 0.610 RESID 18 (R): H 8.044 8.044 8.264 -0.220 RESID 19 (E): N 120.998 120.998 119.957 1.041 RESID 19 (E): HA 4.153 4.153 4.151 0.002 RESID 19 (E): CA 58.857 58.857 59.310 -0.453 RESID 19 (E): CB 29.661 29.661 29.380 0.281 RESID 19 (E): H 8.268 8.268 8.604 -0.336 RESID 20 (Q): N 119.903 119.903 116.681 3.222 RESID 20 (Q): HA 3.715 3.715 4.014 -0.299 RESID 20 (Q): CA 58.008 58.008 57.200 0.808 RESID 20 (Q): CB 28.666 28.666 28.134 0.532 RESID 20 (Q): H 8.193 8.193 7.896 0.297 RESID 21 (A): N 117.771 117.771 120.446 -2.675 RESID 21 (A): HA 3.985 3.985 4.141 -0.156 RESID 21 (A): CA 54.397 54.397 54.366 0.031 RESID 21 (A): CB 20.022 20.022 19.395 0.627 RESID 21 (A): H 7.883 7.883 7.677 0.206 RESID 22 (T): N 103.721 103.721 108.368 -4.647 RESID 22 (T): HA 4.279 4.279 4.190 0.089 RESID 22 (T): CA 62.357 62.357 63.540 -1.183 RESID 22 (T): CB 71.071 71.071 70.304 0.767 RESID 22 (T): H 8.024 8.024 8.116 -0.092 RESID 23 (G): N 111.610 111.610 111.319 0.291 RESID 23 (G): CA 45.574 45.574 45.361 0.213 RESID 23 (G): H 8.155 8.155 7.966 0.189 RESID 24 (A): N 123.004 123.004 122.790 0.214 RESID 24 (A): HA 4.526 4.526 4.600 -0.074 RESID 24 (A): CA 50.763 50.763 51.183 -0.420 RESID 24 (A): CB 20.186 20.186 20.469 -0.283 RESID 24 (A): H 7.763 7.763 7.653 0.110 RESID 25 (K): N 121.392 121.392 118.008 3.384 RESID 25 (K): HA 4.181 4.181 4.503 -0.322 RESID 25 (K): CA 55.729 55.729 55.503 0.226 RESID 25 (K): CB 33.175 33.175 34.071 -0.896 RESID 25 (K): H 8.349 8.349 8.180 0.169 RESID 26 (D): N 124.433 124.433 122.489 1.944 RESID 26 (D): HA 4.618 4.618 4.905 -0.287 RESID 26 (D): CA 53.735 53.735 54.135 -0.400 RESID 26 (D): CB 41.402 41.402 42.688 -1.286 RESID 26 (D): H 8.803 8.803 9.008 -0.205 RESID 27 (T): N 116.332 116.332 119.941 -3.609 RESID 27 (T): HA 4.249 4.249 4.436 -0.187 RESID 27 (T): CA 61.268 61.268 61.216 0.052 RESID 27 (T): CB 68.993 68.993 68.837 0.156 RESID 27 (T): H 8.363 8.363 8.551 -0.188 RESID 28 (K): N 125.551 125.551 123.080 2.471 RESID 28 (K): HA 4.437 4.437 4.580 -0.143 RESID 28 (K): CA 55.188 55.188 54.722 0.466 RESID 28 (K): CB 31.409 31.409 31.901 -0.492 RESID 28 (K): H 8.346 8.346 7.818 0.528 RESID 29 (P): HA 4.392 4.392 4.312 0.080 RESID 29 (P): CA 63.164 63.164 64.010 -0.846 RESID 29 (P): CB 31.904 31.904 31.975 -0.071 RESID 30 (M): N 121.136 121.136 120.733 0.403 RESID 30 (M): HA 4.381 4.381 4.660 -0.279 RESID 30 (M): CA 55.229 55.229 55.004 0.225 RESID 30 (M): CB 33.819 33.819 34.678 -0.859 RESID 30 (M): H 8.585 8.585 8.639 -0.054 RESID 31 (G): N 109.849 109.849 104.167 5.682 RESID 31 (G): CA 44.983 44.983 44.153 0.830 RESID 31 (G): H 8.930 8.930 7.435 1.495 RESID 32 (R): N 121.001 121.001 120.134 0.867 RESID 32 (R): HA 4.239 4.239 4.299 -0.060 RESID 32 (R): CA 56.755 56.755 57.986 -1.232 RESID 32 (R): CB 30.110 30.110 30.802 -0.692 RESID 32 (R): H 8.447 8.447 8.449 -0.002 RESID 33 (S): N 119.991 119.991 112.986 7.005 RESID 33 (S): HA 4.386 4.386 4.288 0.098 RESID 33 (S): CA 58.502 58.502 60.023 -1.521 RESID 33 (S): CB 62.609 62.609 63.756 -1.147 RESID 33 (S): H 8.667 8.667 8.189 0.478 RESID 34 (G): N 108.582 108.582 109.011 -0.429 RESID 34 (G): CA 46.637 46.637 45.108 1.529 RESID 34 (G): H 8.216 8.216 7.563 0.653 RESID 35 (A): N 123.445 123.445 125.535 -2.090 RESID 35 (A): HA 4.193 4.193 4.026 0.167 RESID 35 (A): CA 54.770 54.770 55.378 -0.608 RESID 35 (A): CB 18.437 18.437 18.561 -0.124 RESID 35 (A): H 8.506 8.506 8.654 -0.148 RESID 36 (T): N 115.716 115.716 114.208 1.508 RESID 36 (T): HA 3.919 3.919 3.941 -0.022 RESID 36 (T): CA 67.249 67.249 66.848 0.401 RESID 36 (T): CB 68.225 68.225 68.607 -0.382 RESID 36 (T): H 8.262 8.262 8.427 -0.165 RESID 37 (S): N 117.911 117.911 116.732 1.179 RESID 37 (S): HA 3.869 3.869 4.063 -0.194 RESID 37 (S): CA 62.333 62.333 61.263 1.070 RESID 37 (S): CB 62.333 62.333 62.403 -0.070 RESID 37 (S): H 8.389 8.389 7.753 0.636 RESID 38 (R): N 120.924 120.924 123.212 -2.288 RESID 38 (R): HA 3.901 3.901 4.013 -0.112 RESID 38 (R): CA 59.923 59.923 58.642 1.281 RESID 38 (R): CB 29.759 29.759 30.020 -0.261 RESID 38 (R): H 8.278 8.278 7.866 0.412 RESID 39 (K): N 119.172 119.172 119.214 -0.042 RESID 39 (K): HA 4.151 4.151 4.411 -0.260 RESID 39 (K): CA 59.086 59.086 59.399 -0.313 RESID 39 (K): CB 32.807 32.807 32.298 0.509 RESID 39 (K): H 7.930 7.930 8.460 -0.530 RESID 40 (A): N 125.586 125.586 123.116 2.470 RESID 40 (A): HA 4.175 4.175 4.196 -0.021 RESID 40 (A): CA 55.633 55.633 55.180 0.453 RESID 40 (A): CB 18.675 18.675 18.318 0.357 RESID 40 (A): H 9.192 9.192 8.084 1.108 RESID 41 (L): N 120.080 120.080 119.879 0.201 RESID 41 (L): HA 3.930 3.930 3.810 0.120 RESID 41 (L): CA 58.169 58.169 57.901 0.267 RESID 41 (L): CB 41.683 41.683 41.696 -0.013 RESID 41 (L): H 8.209 8.209 7.653 0.556 RESID 42 (E): N 117.875 117.875 117.444 0.431 RESID 42 (E): HA 3.977 3.977 3.915 0.062 RESID 42 (E): CA 59.335 59.335 59.473 -0.138 RESID 42 (E): CB 29.176 29.176 28.984 0.192 RESID 42 (E): H 8.197 8.197 8.092 0.105 RESID 43 (T): N 116.912 116.912 117.998 -1.086 RESID 43 (T): HA 3.793 3.793 4.011 -0.218 RESID 43 (T): CA 67.517 67.517 66.996 0.521 RESID 43 (T): CB 68.089 68.089 68.674 -0.586 RESID 43 (T): H 8.183 8.183 8.150 0.033 RESID 44 (L): N 123.099 123.099 121.389 1.710 RESID 44 (L): HA 3.699 3.699 3.910 -0.211 RESID 44 (L): CA 58.261 58.261 58.072 0.189 RESID 44 (L): CB 40.988 40.988 41.503 -0.515 RESID 44 (L): H 8.509 8.509 8.472 0.037 RESID 45 (R): N 116.885 116.885 118.004 -1.119 RESID 45 (R): HA 4.125 4.125 4.088 0.037 RESID 45 (R): CA 59.617 59.617 59.176 0.441 RESID 45 (R): CB 30.423 30.423 29.824 0.599 RESID 45 (R): H 8.398 8.398 8.373 0.025 RESID 46 (R): N 117.297 117.297 120.134 -2.837 RESID 46 (R): HA 4.229 4.229 4.191 0.038 RESID 46 (R): CA 58.427 58.427 58.900 -0.473 RESID 46 (R): CB 30.408 30.408 30.158 0.250 RESID 46 (R): H 7.421 7.421 8.089 -0.668 RESID 47 (V): N 114.304 114.304 115.541 -1.237 RESID 47 (V): HA 4.094 4.094 4.200 -0.106 RESID 47 (V): CA 63.242 63.242 64.498 -1.256 RESID 47 (V): CB 32.378 32.378 31.596 0.782 RESID 47 (V): H 8.515 8.515 8.053 0.463 RESID 48 (G): N 110.132 110.132 109.351 0.781 RESID 48 (G): CA 46.588 46.588 47.531 -0.943 RESID 48 (G): H 8.890 8.890 8.425 0.465 RESID 49 (D): N 121.292 121.292 122.551 -1.259 RESID 49 (D): HA 4.456 4.456 4.466 -0.010 RESID 49 (D): CA 57.787 57.787 57.899 -0.112 RESID 49 (D): CB 40.912 40.912 40.820 0.092 RESID 49 (D): H 7.392 7.392 8.088 -0.696 RESID 50 (G): N 106.682 106.682 107.486 -0.804 RESID 50 (G): CA 46.932 46.932 47.080 -0.148 RESID 50 (G): H 8.132 8.132 7.865 0.267 RESID 51 (V): N 121.747 121.747 122.536 -0.789 RESID 51 (V): HA 3.944 3.944 3.663 0.281 RESID 51 (V): CA 66.355 66.355 66.730 -0.375 RESID 51 (V): CB 31.594 31.594 31.573 0.021 RESID 51 (V): H 7.476 7.476 7.783 -0.307 RESID 52 (Q): N 118.494 118.494 118.615 -0.121 RESID 52 (Q): HA 3.913 3.913 4.081 -0.168 RESID 52 (Q): CA 60.391 60.391 59.352 1.038 RESID 52 (Q): CB 29.682 29.682 28.669 1.013 RESID 52 (Q): H 8.439 8.439 8.611 -0.172 RESID 53 (R): N 116.807 116.807 119.158 -2.351 RESID 53 (R): HA 4.163 4.163 4.098 0.065 RESID 53 (R): CA 59.086 59.086 58.473 0.613 RESID 53 (R): CB 30.009 30.009 29.794 0.215 RESID 53 (R): H 7.873 7.873 7.802 0.071 RESID 54 (N): N 116.356 116.356 115.290 1.066 RESID 54 (N): HA 4.448 4.448 4.483 -0.035 RESID 54 (N): CA 54.694 54.694 55.287 -0.593 RESID 54 (N): CB 38.302 38.302 38.166 0.136 RESID 54 (N): H 8.123 8.123 7.776 0.347 RESID 55 (H): N 114.809 114.809 117.664 -2.855 RESID 55 (H): HA 4.504 4.504 4.229 0.275 RESID 55 (H): CA 55.949 55.949 58.145 -2.196 RESID 55 (H): CB 28.341 28.341 30.104 -1.763 RESID 55 (H): H 7.558 7.558 8.021 -0.463 RESID 56 (E): N 121.943 121.943 121.160 0.783 RESID 56 (E): HA 3.640 3.640 3.784 -0.144 RESID 56 (E): CA 61.360 61.360 60.147 1.214 RESID 56 (E): CB 30.006 30.006 29.350 0.656 RESID 56 (E): H 7.071 7.071 8.170 -1.099 RESID 57 (T): N 112.827 112.827 113.704 -0.877 RESID 57 (T): HA 3.984 3.984 4.047 -0.063 RESID 57 (T): CA 66.247 66.247 65.730 0.517 RESID 57 (T): CB 68.002 68.002 68.618 -0.616 RESID 57 (T): H 8.324 8.324 8.161 0.163 RESID 58 (A): N 126.520 126.520 123.671 2.849 RESID 58 (A): HA 4.147 4.147 4.160 -0.013 RESID 58 (A): CA 54.707 54.707 54.549 0.158 RESID 58 (A): CB 17.734 17.734 18.052 -0.318 RESID 58 (A): H 7.910 7.910 7.381 0.529 RESID 59 (F): N 119.326 119.326 118.239 1.087 RESID 59 (F): HA 4.518 4.518 4.100 0.418 RESID 59 (F): CA 56.946 56.946 58.874 -1.928 RESID 59 (F): CB 34.583 34.583 37.398 -2.815 RESID 59 (F): H 9.017 9.017 8.269 0.748 RESID 60 (Q): N 119.670 119.670 118.319 1.351 RESID 60 (Q): HA 4.232 4.232 4.179 0.053 RESID 60 (Q): CA 59.359 59.359 59.476 -0.117 RESID 60 (Q): CB 28.009 28.009 28.072 -0.063 RESID 60 (Q): H 8.678 8.678 8.732 -0.054 RESID 61 (G): N 106.140 106.140 105.455 0.685 RESID 61 (G): CA 47.085 47.085 46.687 0.398 RESID 61 (G): H 7.975 7.975 7.809 0.166 RESID 62 (M): N 120.973 120.973 120.020 0.953 RESID 62 (M): HA 4.080 4.080 4.336 -0.256 RESID 62 (M): CA 58.752 58.752 58.391 0.361 RESID 62 (M): CB 33.824 33.824 32.921 0.903 RESID 62 (M): H 8.007 8.007 7.585 0.422 RESID 63 (L): N 119.043 119.043 120.114 -1.071 RESID 63 (L): HA 4.139 4.139 4.000 0.139 RESID 63 (L): CA 57.645 57.645 58.700 -1.055 RESID 63 (L): CB 42.173 42.173 41.043 1.130 RESID 63 (L): H 8.394 8.394 8.893 -0.499 RESID 64 (R): N 117.294 117.294 118.676 -1.382 RESID 64 (R): HA 4.090 4.090 4.097 -0.007 RESID 64 (R): CA 58.551 58.551 58.860 -0.309 RESID 64 (R): CB 29.772 29.772 29.896 -0.124 RESID 64 (R): H 7.912 7.912 8.139 -0.227 RESID 65 (K): N 116.840 116.840 118.388 -1.548 RESID 65 (K): HA 4.165 4.165 4.361 -0.196 RESID 65 (K): CA 57.175 57.175 57.230 -0.055 RESID 65 (K): CB 32.299 32.299 32.871 -0.572 RESID 65 (K): H 7.506 7.506 7.786 -0.280 RESID 66 (L): N 119.257 119.257 120.707 -1.450 RESID 66 (L): HA 4.232 4.232 4.315 -0.083 RESID 66 (L): CA 55.442 55.442 56.648 -1.206 RESID 66 (L): CB 43.042 43.042 42.520 0.522 RESID 66 (L): H 7.736 7.736 7.815 -0.079 RESID 67 (D): N 119.743 119.743 118.672 1.071 RESID 67 (D): HA 4.457 4.457 4.337 0.120 RESID 67 (D): CA 53.850 53.850 54.877 -1.027 RESID 67 (D): CB 40.195 40.195 40.764 -0.569 RESID 67 (D): H 8.068 8.068 8.252 -0.184 RESID 68 (I): N 120.055 120.055 124.538 -4.483 RESID 68 (I): HA 3.870 3.870 4.223 -0.353 RESID 68 (I): CA 61.524 61.524 60.398 1.126 RESID 68 (I): CB 37.986 37.986 36.925 1.062 RESID 68 (I): H 8.275 8.275 8.744 -0.469 RESID 69 (K): N 126.186 126.186 127.569 -1.383 RESID 69 (K): HA 4.481 4.481 4.459 0.022 RESID 69 (K): CA 56.304 56.304 55.619 0.685 RESID 69 (K): CB 34.136 34.136 33.015 1.121 RESID 69 (K): H 9.722 9.722 8.983 0.739 RESID 70 (N): N 115.056 115.056 116.296 -1.240 RESID 70 (N): HA 4.700 4.700 4.790 -0.090 RESID 70 (N): CA 51.977 51.977 52.097 -0.120 RESID 70 (N): CB 39.474 39.474 40.138 -0.664 RESID 70 (N): H 7.959 7.959 8.173 -0.214 RESID 71 (E): N 118.214 118.214 119.398 -1.184 RESID 71 (E): HA 3.967 3.967 3.924 0.043 RESID 71 (E): CA 59.354 59.354 59.703 -0.349 RESID 71 (E): CB 29.520 29.520 29.659 -0.139 RESID 71 (E): H 8.831 8.831 8.836 -0.005 RESID 72 (D): N 120.319 120.319 118.949 1.370 RESID 72 (D): HA 4.422 4.422 4.336 0.086 RESID 72 (D): CA 57.036 57.036 57.640 -0.604 RESID 72 (D): CB 39.945 39.945 40.777 -0.832 RESID 72 (D): H 8.167 8.167 8.658 -0.491 RESID 73 (D): N 119.793 119.793 119.280 0.513 RESID 73 (D): HA 4.521 4.521 4.425 0.096 RESID 73 (D): CA 56.337 56.337 57.449 -1.112 RESID 73 (D): CB 41.927 41.927 40.356 1.571 RESID 73 (D): H 8.153 8.153 7.878 0.275 RESID 74 (V): N 117.572 117.572 120.688 -3.116 RESID 74 (V): HA 3.714 3.714 3.670 0.044 RESID 74 (V): CA 65.498 65.498 66.303 -0.805 RESID 74 (V): CB 31.077 31.077 31.709 -0.632 RESID 74 (V): H 7.629 7.629 7.255 0.374 RESID 75 (K): N 119.403 119.403 118.722 0.681 RESID 75 (K): HA 4.154 4.154 4.083 0.071 RESID 75 (K): CA 59.034 59.034 58.985 0.049 RESID 75 (K): CB 31.909 31.909 32.037 -0.128 RESID 75 (K): H 7.961 7.961 7.987 -0.026 RESID 76 (S): N 114.355 114.355 116.307 -1.952 RESID 76 (S): HA 4.453 4.453 4.239 0.214 RESID 76 (S): CA 60.061 60.061 61.157 -1.096 RESID 76 (S): CB 63.023 63.023 63.012 0.011 RESID 76 (S): H 7.919 7.919 7.985 -0.066 RESID 77 (L): N 121.954 121.954 121.720 0.234 RESID 77 (L): HA 4.230 4.230 3.988 0.242 RESID 77 (L): CA 56.764 56.764 57.650 -0.886 RESID 77 (L): CB 41.695 41.695 41.559 0.136 RESID 77 (L): H 7.883 7.883 8.173 -0.290 RESID 78 (S): N 115.268 115.268 113.542 1.726 RESID 78 (S): HA 3.962 3.962 4.084 -0.122 RESID 78 (S): CA 62.337 62.337 61.958 0.379 RESID 78 (S): CB 62.218 62.218 62.997 -0.779 RESID 78 (S): H 8.185 8.185 7.925 0.260 RESID 79 (R): N 119.021 119.021 119.875 -0.854 RESID 79 (R): HA 4.090 4.090 3.982 0.108 RESID 79 (R): CA 58.849 58.849 58.481 0.368 RESID 79 (R): CB 29.930 29.930 29.577 0.353 RESID 79 (R): H 7.684 7.684 7.707 -0.023 RESID 80 (V): N 116.979 116.979 120.005 -3.026 RESID 80 (V): HA 3.953 3.953 3.850 0.103 RESID 80 (V): CA 64.228 64.228 65.855 -1.627 RESID 80 (V): CB 32.210 32.210 31.806 0.404 RESID 80 (V): H 7.479 7.479 7.213 0.266 RESID 81 (M): N 117.822 117.822 118.558 -0.736 RESID 81 (M): HA 4.053 4.053 4.122 -0.069 RESID 81 (M): CA 58.322 58.322 57.502 0.820 RESID 81 (M): CB 32.555 32.555 31.433 1.122 RESID 81 (M): H 8.104 8.104 8.223 -0.119 RESID 82 (I): N 116.348 116.348 117.332 -0.984 RESID 82 (I): HA 3.815 3.815 3.863 -0.048 RESID 82 (I): CA 63.653 63.653 64.635 -0.982 RESID 82 (I): CB 37.879 37.879 37.362 0.517 RESID 82 (I): H 7.789 7.789 7.924 -0.135 RESID 83 (H): N 118.994 118.994 118.390 0.604 RESID 83 (H): HA 4.409 4.409 4.495 -0.086 RESID 83 (H): CA 58.245 58.245 58.086 0.159 RESID 83 (H): CB 29.735 29.735 28.959 0.776 RESID 83 (H): H 7.543 7.543 7.351 0.192 RESID 84 (V): N 117.112 117.112 119.723 -2.611 RESID 84 (V): HA 3.631 3.631 3.651 -0.020 RESID 84 (V): CA 64.628 64.628 65.560 -0.932 RESID 84 (V): CB 31.904 31.904 31.425 0.479 RESID 84 (V): H 7.713 7.713 7.464 0.249 RESID 85 (F): N 115.531 115.531 116.234 -0.703 RESID 85 (F): HA 4.733 4.733 4.570 0.163 RESID 85 (F): CA 57.326 57.326 57.779 -0.453 RESID 85 (F): CB 39.507 39.507 37.998 1.509 RESID 85 (F): H 7.743 7.743 7.516 0.227 RESID 86 (S): N 114.812 114.812 117.343 -2.531 RESID 86 (S): HA 4.275 4.275 4.149 0.126 RESID 86 (S): CA 59.832 59.832 61.599 -1.767 RESID 86 (S): CB 63.482 63.482 63.176 0.306 RESID 86 (S): H 7.634 7.634 7.916 -0.282 RESID 87 (D): N 120.986 120.986 120.097 0.889 RESID 87 (D): HA 4.491 4.491 4.425 0.067 RESID 87 (D): CA 54.032 54.032 56.670 -2.638 RESID 87 (D): CB 40.411 40.411 40.980 -0.569 RESID 87 (D): H 8.043 8.043 8.242 -0.199 RESID 88 (G): N 108.171 108.171 107.766 0.405 RESID 88 (G): CA 44.981 44.981 45.629 -0.648 RESID 88 (G): H 8.163 8.163 8.052 0.111 RESID 89 (V): N 121.716 121.716 121.957 -0.241 RESID 89 (V): HA 3.879 3.879 3.690 0.189 RESID 89 (V): CA 62.471 62.471 62.681 -0.210 RESID 89 (V): CB 32.418 32.418 31.962 0.456 RESID 89 (V): H 7.886 7.886 7.758 0.128 RESID 90 (T): N 121.669 121.669 120.714 0.955 RESID 90 (T): HA 3.657 3.657 3.682 -0.025 RESID 90 (T): CA 62.473 62.473 62.440 0.033 RESID 90 (T): CB 68.528 68.528 66.985 1.543 RESID 90 (T): H 8.201 8.201 8.261 -0.060 RESID 91 (N): HA 4.162 4.162 4.457 -0.295 RESID 91 (N): CA 51.748 51.748 50.983 0.765 RESID 91 (N): CB 39.645 39.645 39.208 0.437 RESID 91 (N): H 8.826 8.826 7.595 1.231 RESID 92 (W): N 118.437 118.437 124.272 -5.835 RESID 92 (W): HA 4.739 4.739 4.383 0.356 RESID 92 (W): CA 60.233 60.233 58.979 1.254 RESID 92 (W): CB 30.167 30.167 28.703 1.464 RESID 92 (W): H 8.942 8.942 8.025 0.917 RESID 93 (G): N 108.154 108.154 109.248 -1.094 RESID 93 (G): CA 47.544 47.544 46.960 0.584 RESID 93 (G): H 8.697 8.697 8.543 0.154 RESID 94 (R): N 122.547 122.547 120.692 1.855 RESID 94 (R): HA 4.072 4.072 4.026 0.046 RESID 94 (R): CA 58.556 58.556 59.797 -1.242 RESID 94 (R): CB 30.201 30.201 30.095 0.106 RESID 94 (R): H 8.353 8.353 7.796 0.557 RESID 95 (I): N 120.130 120.130 119.585 0.545 RESID 95 (I): HA 3.708 3.708 4.005 -0.297 RESID 95 (I): CA 65.511 65.511 64.073 1.438 RESID 95 (I): CB 37.486 37.486 36.995 0.491 RESID 95 (I): H 7.545 7.545 7.396 0.149 RESID 96 (V): N 119.403 119.403 120.587 -1.184 RESID 96 (V): HA 3.723 3.723 3.753 -0.030 RESID 96 (V): CA 67.249 67.249 67.568 -0.319 RESID 96 (V): CB 31.001 31.001 31.363 -0.362 RESID 96 (V): H 8.990 8.990 8.120 0.870 RESID 97 (T): N 122.016 122.016 117.396 4.620 RESID 97 (T): HA 3.784 3.784 4.010 -0.226 RESID 97 (T): CA 68.159 68.159 66.615 1.544 RESID 97 (T): CB 67.212 67.212 68.668 -1.456 RESID 97 (T): H 8.605 8.605 8.156 0.449 RESID 98 (L): N 122.476 122.476 123.606 -1.130 RESID 98 (L): HA 3.805 3.805 4.074 -0.269 RESID 98 (L): CA 58.818 58.818 58.189 0.629 RESID 98 (L): CB 41.158 41.158 41.855 -0.697 RESID 98 (L): H 7.769 7.769 8.174 -0.405 RESID 99 (I): N 117.997 117.997 117.823 0.174 RESID 99 (I): HA 3.509 3.509 3.735 -0.226 RESID 99 (I): CA 66.261 66.261 65.563 0.698 RESID 99 (I): CB 38.350 38.350 37.627 0.723 RESID 99 (I): H 8.175 8.175 8.109 0.066 RESID 100 (S): N 116.934 116.934 117.520 -0.586 RESID 100 (S): HA 4.447 4.447 4.512 -0.065 RESID 100 (S): CA 63.290 63.290 62.289 1.001 RESID 100 (S): CB 62.867 62.867 63.148 -0.281 RESID 100 (S): H 8.989 8.989 8.764 0.225 RESID 101 (F): N 124.640 124.640 124.427 0.213 RESID 101 (F): HA 3.420 3.420 3.832 -0.412 RESID 101 (F): CA 60.499 60.499 59.570 0.929 RESID 101 (F): CB 37.333 37.333 38.190 -0.857 RESID 101 (F): H 8.513 8.513 8.127 0.386 RESID 102 (G): N 106.116 106.116 106.785 -0.669 RESID 102 (G): CA 48.166 48.166 46.967 1.199 RESID 102 (G): H 8.111 8.111 8.101 0.010 RESID 103 (A): N 124.560 124.560 124.712 -0.152 RESID 103 (A): HA 3.780 3.780 3.877 -0.096 RESID 103 (A): CA 55.646 55.646 54.629 1.017 RESID 103 (A): CB 18.476 18.476 18.321 0.155 RESID 103 (A): H 8.437 8.437 7.966 0.471 RESID 104 (F): N 120.981 120.981 119.973 1.008 RESID 104 (F): HA 3.989 3.989 4.181 -0.192 RESID 104 (F): CA 62.258 62.258 61.715 0.543 RESID 104 (F): CB 39.949 39.949 39.544 0.405 RESID 104 (F): H 8.213 8.213 8.176 0.037 RESID 105 (V): N 120.473 120.473 119.122 1.351 RESID 105 (V): HA 3.236 3.236 3.540 -0.304 RESID 105 (V): CA 66.348 66.348 66.302 0.046 RESID 105 (V): CB 30.720 30.720 31.056 -0.336 RESID 105 (V): H 8.513 8.513 8.019 0.494 RESID 106 (A): N 123.948 123.948 123.625 0.323 RESID 106 (A): HA 3.660 3.660 3.824 -0.164 RESID 106 (A): CA 55.607 55.607 55.656 -0.049 RESID 106 (A): CB 18.003 18.003 18.196 -0.193 RESID 106 (A): H 8.807 8.807 8.178 0.629 RESID 107 (K): N 115.836 115.836 117.359 -1.523 RESID 107 (K): HA 3.733 3.733 3.843 -0.110 RESID 107 (K): CA 60.462 60.462 59.381 1.081 RESID 107 (K): CB 31.907 31.907 31.787 0.120 RESID 107 (K): H 7.934 7.934 7.945 -0.011 RESID 108 (H): N 120.459 120.459 120.195 0.264 RESID 108 (H): HA 4.212 4.212 4.322 -0.110 RESID 108 (H): CA 59.623 59.623 59.317 0.306 RESID 108 (H): CB 29.838 29.838 29.712 0.126 RESID 108 (H): H 7.254 7.254 7.378 -0.124 RESID 109 (L): N 118.336 118.336 120.769 -2.433 RESID 109 (L): HA 3.640 3.640 3.776 -0.136 RESID 109 (L): CA 56.945 56.945 58.085 -1.140 RESID 109 (L): CB 39.709 39.709 41.652 -1.943 RESID 109 (L): H 8.709 8.709 8.512 0.197 RESID 110 (K): N 118.036 118.036 118.685 -0.649 RESID 110 (K): HA 3.944 3.944 3.928 0.016 RESID 110 (K): CA 58.967 58.967 59.551 -0.584 RESID 110 (K): CB 32.220 32.220 32.208 0.012 RESID 110 (K): H 7.752 7.752 8.018 -0.266 RESID 111 (T): N 115.985 115.985 116.437 -0.452 RESID 111 (T): HA 3.990 3.990 4.011 -0.021 RESID 111 (T): CA 65.921 65.921 66.005 -0.085 RESID 111 (T): CB 68.611 68.611 68.800 -0.189 RESID 111 (T): H 7.832 7.832 7.622 0.210 RESID 112 (I): N 112.606 112.606 114.370 -1.764 RESID 112 (I): HA 4.454 4.454 4.307 0.147 RESID 112 (I): CA 60.922 60.922 60.842 0.080 RESID 112 (I): CB 36.813 36.813 37.295 -0.482 RESID 112 (I): H 7.262 7.262 7.360 -0.098 RESID 113 (N): N 116.297 116.297 115.593 0.704 RESID 113 (N): HA 4.576 4.576 4.393 0.183 RESID 113 (N): CA 54.653 54.653 54.946 -0.293 RESID 113 (N): CB 36.497 36.497 37.293 -0.796 RESID 113 (N): H 7.816 7.816 7.704 0.112 RESID 114 (Q): N 117.958 117.958 116.946 1.012 RESID 114 (Q): HA 4.739 4.739 4.461 0.278 RESID 114 (Q): CA 54.079 54.079 54.813 -0.734 RESID 114 (Q): CB 28.840 28.840 27.394 1.446 RESID 114 (Q): H 8.522 8.522 8.189 0.333 RESID 115 (E): N 120.597 120.597 121.475 -0.878 RESID 115 (E): HA 3.646 3.646 3.922 -0.276 RESID 115 (E): CA 59.569 59.569 60.078 -0.509 RESID 115 (E): CB 29.061 29.061 29.364 -0.303 RESID 115 (E): H 8.881 8.881 7.649 1.232 RESID 116 (S): N 115.352 115.352 113.511 1.841 RESID 116 (S): HA 4.250 4.250 4.234 0.016 RESID 116 (S): CA 60.593 60.593 61.347 -0.754 RESID 116 (S): CB 62.231 62.231 62.486 -0.255 RESID 116 (S): H 8.702 8.702 8.616 0.086 RESID 117 (S): N 116.944 116.944 119.288 -2.344 RESID 117 (S): HA 4.461 4.461 4.193 0.268 RESID 117 (S): CA 60.219 60.219 60.828 -0.609 RESID 117 (S): CB 64.116 64.116 62.823 1.293 RESID 117 (S): H 7.963 7.963 7.745 0.218 RESID 118 (I): N 122.505 122.505 121.818 0.687 RESID 118 (I): HA 3.419 3.419 3.553 -0.134 RESID 118 (I): CA 66.227 66.227 65.150 1.077 RESID 118 (I): CB 36.723 36.723 37.529 -0.806 RESID 118 (I): H 7.945 7.945 7.486 0.459 RESID 119 (E): N 119.604 119.604 119.899 -0.295 RESID 119 (E): HA 4.244 4.244 4.138 0.106 RESID 119 (E): CA 61.540 61.540 61.347 0.193 RESID 119 (E): CB 26.092 26.092 27.707 -1.615 RESID 119 (E): H 8.244 8.244 7.886 0.358 RESID 120 (P): HA 4.446 4.446 4.259 0.187 RESID 120 (P): CA 65.583 65.583 65.532 0.051 RESID 120 (P): CB 30.167 30.167 31.448 -1.281 RESID 121 (L): N 120.974 120.974 120.115 0.859 RESID 121 (L): HA 3.990 3.990 4.006 -0.016 RESID 121 (L): CA 58.436 58.436 57.757 0.679 RESID 121 (L): CB 40.988 40.988 41.630 -0.642 RESID 121 (L): H 7.587 7.587 7.882 -0.295 RESID 122 (A): N 121.982 121.982 121.115 0.867 RESID 122 (A): HA 3.743 3.743 3.876 -0.133 RESID 122 (A): CA 55.233 55.233 55.266 -0.033 RESID 122 (A): CB 17.687 17.687 17.983 -0.296 RESID 122 (A): H 8.593 8.593 8.178 0.415 RESID 123 (E): N 120.516 120.516 117.874 2.642 RESID 123 (E): HA 3.862 3.862 4.015 -0.153 RESID 123 (E): CA 59.995 59.995 59.093 0.902 RESID 123 (E): CB 29.298 29.298 29.535 -0.237 RESID 123 (E): H 8.568 8.568 8.378 0.190 RESID 124 (S): N 116.054 116.054 116.373 -0.319 RESID 124 (S): HA 4.367 4.367 4.276 0.091 RESID 124 (S): CA 62.240 62.240 62.320 -0.080 RESID 124 (S): CB 63.074 63.074 62.843 0.231 RESID 124 (S): H 8.282 8.282 7.999 0.283 RESID 125 (I): N 120.575 120.575 122.204 -1.629 RESID 125 (I): HA 3.627 3.627 3.784 -0.157 RESID 125 (I): CA 64.655 64.655 64.481 0.174 RESID 125 (I): CB 37.413 37.413 36.980 0.433 RESID 125 (I): H 8.343 8.343 8.474 -0.131 RESID 126 (T): N 116.459 116.459 115.765 0.694 RESID 126 (T): HA 3.482 3.482 4.011 -0.529 RESID 126 (T): CA 68.679 68.679 67.468 1.211 RESID 126 (T): CB 67.075 67.075 68.091 -1.016 RESID 126 (T): H 8.056 8.056 8.119 -0.063 RESID 127 (D): N 120.236 120.236 122.243 -2.007 RESID 127 (D): HA 4.481 4.481 4.560 -0.079 RESID 127 (D): CA 58.322 58.322 57.683 0.639 RESID 127 (D): CB 41.822 41.822 40.948 0.874 RESID 127 (D): H 8.813 8.813 8.150 0.663 RESID 128 (V): N 116.904 116.904 119.623 -2.719 RESID 128 (V): HA 3.677 3.677 3.662 0.015 RESID 128 (V): CA 66.346 66.346 66.599 -0.253 RESID 128 (V): CB 31.351 31.351 31.956 -0.605 RESID 128 (V): H 7.949 7.949 7.899 0.050 RESID 129 (L): N 121.043 121.043 121.337 -0.294 RESID 129 (L): HA 3.819 3.819 3.924 -0.105 RESID 129 (L): CA 58.742 58.742 58.359 0.383 RESID 129 (L): CB 42.370 42.370 41.827 0.543 RESID 129 (L): H 8.198 8.198 7.988 0.210 RESID 130 (V): N 114.370 114.370 117.469 -3.099 RESID 130 (V): HA 3.525 3.525 3.750 -0.225 RESID 130 (V): CA 66.004 66.004 65.643 0.361 RESID 130 (V): CB 31.320 31.320 31.006 0.314 RESID 130 (V): H 8.858 8.858 8.496 0.362 RESID 131 (R): N 115.890 115.890 120.356 -4.466 RESID 131 (R): HA 4.284 4.284 4.063 0.221 RESID 131 (R): CA 59.255 59.255 58.878 0.377 RESID 131 (R): CB 30.009 30.009 29.973 0.036 RESID 131 (R): H 8.619 8.619 8.168 0.451 RESID 132 (T): N 106.654 106.654 109.594 -2.940 RESID 132 (T): HA 4.464 4.464 4.376 0.088 RESID 132 (T): CA 64.081 64.081 62.684 1.397 RESID 132 (T): CB 69.870 69.870 69.290 0.580 RESID 132 (T): H 7.530 7.530 7.785 -0.255 RESID 133 (K): N 117.426 117.426 118.708 -1.282 RESID 133 (K): HA 5.029 5.029 4.782 0.247 RESID 133 (K): CA 53.009 53.009 54.643 -1.634 RESID 133 (K): CB 31.044 31.044 32.819 -1.775 RESID 133 (K): H 7.691 7.691 7.686 0.005 RESID 134 (R): N 120.904 120.904 121.713 -0.809 RESID 134 (R): HA 3.679 3.679 3.906 -0.227 RESID 134 (R): CA 61.456 61.456 60.522 0.935 RESID 134 (R): CB 30.261 30.261 29.874 0.387 RESID 134 (R): H 7.341 7.341 7.537 -0.196 RESID 135 (D): N 114.262 114.262 118.251 -3.989 RESID 135 (D): HA 4.238 4.238 4.314 -0.076 RESID 135 (D): CA 57.595 57.595 57.663 -0.069 RESID 135 (D): CB 39.961 39.961 39.857 0.104 RESID 135 (D): H 8.386 8.386 8.853 -0.467 RESID 136 (W): N 121.564 121.564 119.256 2.308 RESID 136 (W): HA 3.858 3.858 4.392 -0.534 RESID 136 (W): CA 62.373 62.373 59.729 2.644 RESID 136 (W): CB 28.807 28.807 29.452 -0.645 RESID 136 (W): H 7.844 7.844 7.789 0.055 RESID 137 (L): N 117.395 117.395 119.776 -2.381 RESID 137 (L): HA 3.461 3.461 3.863 -0.402 RESID 137 (L): CA 58.325 58.325 58.233 0.092 RESID 137 (L): CB 42.979 42.979 41.521 1.458 RESID 137 (L): H 8.623 8.623 8.417 0.206 RESID 138 (V): N 118.341 118.341 117.943 0.398 RESID 138 (V): HA 3.586 3.586 3.830 -0.244 RESID 138 (V): CA 66.501 66.501 65.259 1.242 RESID 138 (V): CB 31.588 31.588 32.027 -0.439 RESID 138 (V): H 8.631 8.631 7.777 0.854 RESID 139 (K): N 122.096 122.096 120.402 1.694 RESID 139 (K): HA 3.941 3.941 4.108 -0.167 RESID 139 (K): CA 58.925 58.925 58.378 0.547 RESID 139 (K): CB 31.752 31.752 32.456 -0.704 RESID 139 (K): H 7.695 7.695 8.074 -0.379 RESID 140 (Q): N 115.416 115.416 116.209 -0.793 RESID 140 (Q): HA 3.970 3.970 4.493 -0.523 RESID 140 (Q): CA 54.309 54.309 54.797 -0.488 RESID 140 (Q): CB 27.174 27.174 29.659 -2.485 RESID 140 (Q): H 7.344 7.344 8.216 -0.872 RESID 141 (R): N 110.160 110.160 116.110 -5.950 RESID 141 (R): HA 3.899 3.899 4.068 -0.169 RESID 141 (R): CA 57.400 57.400 56.399 1.001 RESID 141 (R): CB 25.640 25.640 27.425 -1.785 RESID 141 (R): H 7.677 7.677 7.931 -0.254 RESID 142 (G): N 107.741 107.741 108.454 -0.713 RESID 142 (G): CA 45.633 45.633 46.846 -1.212 RESID 142 (G): H 8.931 8.931 8.706 0.225 RESID 143 (W): N 123.871 123.871 120.475 3.396 RESID 143 (W): HA 4.273 4.273 4.388 -0.115 RESID 143 (W): CA 59.317 59.317 58.285 1.032 RESID 143 (W): CB 28.435 28.435 29.382 -0.947 RESID 143 (W): H 9.004 9.004 7.733 1.271 RESID 144 (D): N 119.481 119.481 120.530 -1.049 RESID 144 (D): HA 4.553 4.553 4.465 0.088 RESID 144 (D): CA 57.825 57.825 58.027 -0.202 RESID 144 (D): CB 40.435 40.435 40.659 -0.224 RESID 144 (D): H 8.071 8.071 7.859 0.212 RESID 145 (G): N 109.653 109.653 108.087 1.566 RESID 145 (G): CA 46.856 46.856 46.946 -0.090 RESID 145 (G): H 7.493 7.493 8.593 -1.100 RESID 146 (F): N 124.053 124.053 121.869 2.184 RESID 146 (F): HA 2.455 2.455 3.780 -1.325 RESID 146 (F): CA 60.349 60.349 61.341 -0.992 RESID 146 (F): CB 38.607 38.607 39.292 -0.685 RESID 146 (F): H 7.257 7.257 8.004 -0.747 RESID 147 (V): N 116.525 116.525 117.865 -1.340 RESID 147 (V): HA 3.298 3.298 3.750 -0.452 RESID 147 (V): CA 66.080 66.080 65.847 0.233 RESID 147 (V): CB 31.904 31.904 31.335 0.568 RESID 147 (V): H 7.700 7.700 7.602 0.098 RESID 148 (E): N 118.404 118.404 119.659 -1.255 RESID 148 (E): HA 3.985 3.985 4.017 -0.032 RESID 148 (E): CA 58.933 58.933 58.791 0.142 RESID 148 (E): CB 29.535 29.535 28.884 0.651 RESID 148 (E): H 7.801 7.801 7.796 0.005 RESID 149 (F): N 120.305 120.305 122.273 -1.968 RESID 149 (F): HA 3.970 3.970 3.835 0.135 RESID 149 (F): CA 61.341 61.341 60.712 0.629 RESID 149 (F): CB 39.011 39.011 39.311 -0.300 RESID 149 (F): H 8.358 8.358 8.049 0.309 RESID 150 (F): N 112.582 112.582 113.740 -1.158 RESID 150 (F): HA 4.255 4.255 4.181 0.074 RESID 150 (F): CA 59.075 59.075 59.297 -0.222 RESID 150 (F): CB 39.487 39.487 39.252 0.235 RESID 150 (F): H 6.927 6.927 7.480 -0.553 RESID 151 (H): N 118.966 118.966 118.699 0.267 RESID 151 (H): HA 4.370 4.370 4.152 0.218 RESID 151 (H): CA 56.788 56.788 55.954 0.834 RESID 151 (H): CB 28.827 28.827 28.123 0.704 RESID 151 (H): H 7.483 7.483 7.684 -0.201 RESID 152 (V): N 120.499 120.499 123.083 -2.584 RESID 152 (V): HA 3.950 3.950 4.208 -0.258 RESID 152 (V): CA 62.110 62.110 64.256 -2.146 RESID 152 (V): CB 32.593 32.593 33.341 -0.748 RESID 152 (V): H 8.103 8.103 8.262 -0.159 RESID 153 (E): N 123.580 123.580 120.389 3.191 RESID 153 (E): HA 4.162 4.162 4.577 -0.415 RESID 153 (E): CA 56.433 56.433 55.468 0.965 RESID 153 (E): CB 30.101 30.101 30.032 0.069 RESID 153 (E): H 8.446 8.446 8.510 -0.064 RESID 154 (D): N 120.964 120.964 121.547 -0.583 RESID 154 (D): HA 4.565 4.565 4.839 -0.274 RESID 154 (D): CA 54.106 54.106 53.018 1.088 RESID 154 (D): CB 40.836 40.836 42.088 -1.252 RESID 154 (D): H 8.325 8.325 8.478 -0.153 RESID 155 (L): N 122.311 122.311 113.065 9.246 RESID 155 (L): HA 4.230 4.230 4.867 -0.637 RESID 155 (L): CA 55.340 55.340 54.788 0.552 RESID 155 (L): CB 42.094 42.094 40.774 1.320 RESID 155 (L): H 8.210 8.210 8.413 -0.203 RESID 156 (E): N 120.023 120.023 121.378 -1.355 RESID 156 (E): HA 4.218 4.218 4.596 -0.378 RESID 156 (E): CA 56.831 56.831 56.709 0.122 RESID 156 (E): CB 29.930 29.930 31.703 -1.773 RESID 156 (E): H 8.396 8.396 8.900 -0.504 RESID 157 (G): N 109.371 109.371 106.865 2.506 RESID 157 (G): CA 45.327 45.327 44.969 0.357 RESID 157 (G): H 8.323 8.323 8.316 0.007 RESID 158 (G): N 108.074 108.074 107.975 0.099 RESID 158 (G): CA 45.061 45.061 44.359 0.702 RESID 158 (G): H 8.226 8.226 8.149 0.077 RESID 159 (H): N 117.875 117.875 120.096 -2.221 RESID 159 (H): HA 4.551 4.551 4.444 0.107 RESID 159 (H): CA 55.600 55.600 55.656 -0.056 RESID 159 (H): CB 29.800 29.800 31.182 -1.382 RESID 159 (H): H 8.210 8.210 8.099 0.111 RESID 161 (H): N 125.094 125.094 115.229 9.865 RESID 161 (H): HA 4.585 4.585 4.572 0.013 RESID 161 (H): H 8.162 8.162 7.866 0.296 N HA C CA CB H RESID 3 (D): 0.924 0.122 ----- 0.273 -1.721 -0.002 RESID 4 (E): 2.997 0.097 ----- -0.471 -0.430 -0.023 RESID 5 (L): 0.490 0.340 ----- -0.408 -0.790 -0.166 RESID 6 (Y): 5.689 -0.510 ----- 1.540 0.047 0.354 RESID 7 (R): -0.560 -0.104 ----- 1.239 0.416 0.164 RESID 8 (Q): 0.120 0.053 ----- -0.609 0.265 0.151 RESID 9 (S): -2.254 0.217 ----- 0.700 0.286 0.186 RESID 10 (L): -3.255 0.103 ----- -0.622 -0.155 0.358 RESID 11 (E): 1.236 -0.060 ----- 0.535 0.162 -0.276 RESID 12 (I): -2.951 -0.465 ----- 0.271 1.435 -0.098 RESID 13 (I): -1.544 -0.218 ----- 0.571 0.234 0.326 RESID 14 (S): -2.287 -0.073 ----- 0.446 -0.755 0.621 RESID 15 (R): -1.870 0.084 ----- -0.113 -0.326 -0.280 RESID 16 (Y): -2.225 -0.064 ----- 0.720 0.358 0.121 RESID 17 (L): -0.791 -0.281 ----- 1.251 -1.153 0.007 RESID 18 (R): -2.929 -0.080 ----- 1.665 0.610 -0.220 RESID 19 (E): 1.041 0.002 ----- -0.453 0.281 -0.336 RESID 20 (Q): 3.222 -0.299 ----- 0.808 0.532 0.297 RESID 21 (A): -2.675 -0.156 ----- 0.031 0.627 0.206 RESID 22 (T): -4.647 0.089 ----- -1.183 0.767 -0.092 RESID 23 (G): 0.291 ----- ----- 0.213 ----- 0.189 RESID 24 (A): 0.214 -0.074 ----- -0.420 -0.283 0.110 RESID 25 (K): 3.384 -0.322 ----- 0.226 -0.896 0.169 RESID 26 (D): 1.944 -0.287 ----- -0.400 -1.286 -0.205 RESID 27 (T): -3.609 -0.187 ----- 0.052 0.156 -0.188 RESID 28 (K): 2.471 -0.143 ----- 0.466 -0.492 0.528 RESID 29 (P): ----- 0.080 ----- -0.846 -0.071 ----- RESID 30 (M): 0.403 -0.279 ----- 0.225 -0.859 -0.054 RESID 31 (G): 5.682 ----- ----- 0.830 ----- 1.495 RESID 32 (R): 0.867 -0.060 ----- -1.232 -0.692 -0.002 RESID 33 (S): 7.005 0.098 ----- -1.521 -1.147 0.478 RESID 34 (G): -0.429 ----- ----- 1.529 ----- 0.653 RESID 35 (A): -2.090 0.167 ----- -0.608 -0.124 -0.148 RESID 36 (T): 1.508 -0.022 ----- 0.401 -0.382 -0.165 RESID 37 (S): 1.179 -0.194 ----- 1.070 -0.070 0.636 RESID 38 (R): -2.288 -0.112 ----- 1.281 -0.261 0.412 RESID 39 (K): -0.042 -0.260 ----- -0.313 0.509 -0.530 RESID 40 (A): 2.470 -0.021 ----- 0.453 0.357 1.108 RESID 41 (L): 0.201 0.120 ----- 0.267 -0.013 0.556 RESID 42 (E): 0.431 0.062 ----- -0.138 0.192 0.105 RESID 43 (T): -1.086 -0.218 ----- 0.521 -0.586 0.033 RESID 44 (L): 1.710 -0.211 ----- 0.189 -0.515 0.037 RESID 45 (R): -1.119 0.037 ----- 0.441 0.599 0.025 RESID 46 (R): -2.837 0.038 ----- -0.473 0.250 -0.668 RESID 47 (V): -1.237 -0.106 ----- -1.256 0.782 0.463 RESID 48 (G): 0.781 ----- ----- -0.943 ----- 0.465 RESID 49 (D): -1.259 -0.010 ----- -0.112 0.092 -0.696 RESID 50 (G): -0.804 ----- ----- -0.148 ----- 0.267 RESID 51 (V): -0.789 0.281 ----- -0.375 0.021 -0.307 RESID 52 (Q): -0.121 -0.168 ----- 1.038 1.013 -0.172 RESID 53 (R): -2.351 0.065 ----- 0.613 0.215 0.071 RESID 54 (N): 1.066 -0.035 ----- -0.593 0.136 0.347 RESID 55 (H): -2.855 0.275 ----- -2.196 -1.763 -0.463 RESID 56 (E): 0.783 -0.144 ----- 1.214 0.656 -1.099 RESID 57 (T): -0.877 -0.063 ----- 0.517 -0.616 0.163 RESID 58 (A): 2.849 -0.013 ----- 0.158 -0.318 0.529 RESID 59 (F): 1.087 0.418 ----- -1.928 -2.815 0.748 RESID 60 (Q): 1.351 0.053 ----- -0.117 -0.063 -0.054 RESID 61 (G): 0.685 ----- ----- 0.398 ----- 0.166 RESID 62 (M): 0.953 -0.256 ----- 0.361 0.903 0.422 RESID 63 (L): -1.071 0.139 ----- -1.055 1.130 -0.499 RESID 64 (R): -1.382 -0.007 ----- -0.309 -0.124 -0.227 RESID 65 (K): -1.548 -0.196 ----- -0.055 -0.572 -0.280 RESID 66 (L): -1.450 -0.083 ----- -1.206 0.522 -0.079 RESID 67 (D): 1.071 0.120 ----- -1.027 -0.569 -0.184 RESID 68 (I): -4.483 -0.353 ----- 1.126 1.062 -0.469 RESID 69 (K): -1.383 0.022 ----- 0.685 1.121 0.739 RESID 70 (N): -1.240 -0.090 ----- -0.120 -0.664 -0.214 RESID 71 (E): -1.184 0.043 ----- -0.349 -0.139 -0.005 RESID 72 (D): 1.370 0.086 ----- -0.604 -0.832 -0.491 RESID 73 (D): 0.513 0.096 ----- -1.112 1.571 0.275 RESID 74 (V): -3.116 0.044 ----- -0.805 -0.632 0.374 RESID 75 (K): 0.681 0.071 ----- 0.049 -0.128 -0.026 RESID 76 (S): -1.952 0.214 ----- -1.096 0.011 -0.066 RESID 77 (L): 0.234 0.242 ----- -0.886 0.136 -0.290 RESID 78 (S): 1.726 -0.122 ----- 0.379 -0.779 0.260 RESID 79 (R): -0.854 0.108 ----- 0.368 0.353 -0.023 RESID 80 (V): -3.026 0.103 ----- -1.627 0.404 0.266 RESID 81 (M): -0.736 -0.069 ----- 0.820 1.122 -0.119 RESID 82 (I): -0.984 -0.048 ----- -0.982 0.517 -0.135 RESID 83 (H): 0.604 -0.086 ----- 0.159 0.776 0.192 RESID 84 (V): -2.611 -0.020 ----- -0.932 0.479 0.249 RESID 85 (F): -0.703 0.163 ----- -0.453 1.509 0.227 RESID 86 (S): -2.531 0.126 ----- -1.767 0.306 -0.282 RESID 87 (D): 0.889 0.067 ----- -2.638 -0.569 -0.199 RESID 88 (G): 0.405 ----- ----- -0.648 ----- 0.111 RESID 89 (V): -0.241 0.189 ----- -0.210 0.456 0.128 RESID 90 (T): 0.955 -0.025 ----- 0.033 1.543 -0.060 RESID 91 (N): ----- -0.295 ----- 0.765 0.437 1.231 RESID 92 (W): -5.835 0.356 ----- 1.254 1.464 0.917 RESID 93 (G): -1.094 ----- ----- 0.584 ----- 0.154 RESID 94 (R): 1.855 0.046 ----- -1.242 0.106 0.557 RESID 95 (I): 0.545 -0.297 ----- 1.438 0.491 0.149 RESID 96 (V): -1.184 -0.030 ----- -0.319 -0.362 0.870 RESID 97 (T): 4.620 -0.226 ----- 1.544 -1.456 0.449 RESID 98 (L): -1.130 -0.269 ----- 0.629 -0.697 -0.405 RESID 99 (I): 0.174 -0.226 ----- 0.698 0.723 0.066 RESID 100 (S): -0.586 -0.065 ----- 1.001 -0.281 0.225 RESID 101 (F): 0.213 -0.412 ----- 0.929 -0.857 0.386 RESID 102 (G): -0.669 ----- ----- 1.199 ----- 0.010 RESID 103 (A): -0.152 -0.096 ----- 1.017 0.155 0.471 RESID 104 (F): 1.008 -0.192 ----- 0.543 0.405 0.037 RESID 105 (V): 1.351 -0.304 ----- 0.046 -0.336 0.494 RESID 106 (A): 0.323 -0.164 ----- -0.049 -0.193 0.629 RESID 107 (K): -1.523 -0.110 ----- 1.081 0.120 -0.011 RESID 108 (H): 0.264 -0.110 ----- 0.306 0.126 -0.124 RESID 109 (L): -2.433 -0.136 ----- -1.140 -1.943 0.197 RESID 110 (K): -0.649 0.016 ----- -0.584 0.012 -0.266 RESID 111 (T): -0.452 -0.021 ----- -0.085 -0.189 0.210 RESID 112 (I): -1.764 0.147 ----- 0.080 -0.482 -0.098 RESID 113 (N): 0.704 0.183 ----- -0.293 -0.796 0.112 RESID 114 (Q): 1.012 0.278 ----- -0.734 1.446 0.333 RESID 115 (E): -0.878 -0.276 ----- -0.509 -0.303 1.232 RESID 116 (S): 1.841 0.016 ----- -0.754 -0.255 0.086 RESID 117 (S): -2.344 0.268 ----- -0.609 1.293 0.218 RESID 118 (I): 0.687 -0.134 ----- 1.077 -0.806 0.459 RESID 119 (E): -0.295 0.106 ----- 0.193 -1.615 0.358 RESID 120 (P): ----- 0.187 ----- 0.051 -1.281 ----- RESID 121 (L): 0.859 -0.016 ----- 0.679 -0.642 -0.295 RESID 122 (A): 0.867 -0.133 ----- -0.033 -0.296 0.415 RESID 123 (E): 2.642 -0.153 ----- 0.902 -0.237 0.190 RESID 124 (S): -0.319 0.091 ----- -0.080 0.231 0.283 RESID 125 (I): -1.629 -0.157 ----- 0.174 0.433 -0.131 RESID 126 (T): 0.694 -0.529 ----- 1.211 -1.016 -0.063 RESID 127 (D): -2.007 -0.079 ----- 0.639 0.874 0.663 RESID 128 (V): -2.719 0.015 ----- -0.253 -0.605 0.050 RESID 129 (L): -0.294 -0.105 ----- 0.383 0.543 0.210 RESID 130 (V): -3.099 -0.225 ----- 0.361 0.314 0.362 RESID 131 (R): -4.466 0.221 ----- 0.377 0.036 0.451 RESID 132 (T): -2.940 0.088 ----- 1.397 0.580 -0.255 RESID 133 (K): -1.282 0.247 ----- -1.634 -1.775 0.005 RESID 134 (R): -0.809 -0.227 ----- 0.935 0.387 -0.196 RESID 135 (D): -3.989 -0.076 ----- -0.069 0.104 -0.467 RESID 136 (W): 2.308 -0.534 ----- 2.644 -0.645 0.055 RESID 137 (L): -2.381 -0.402 ----- 0.092 1.458 0.206 RESID 138 (V): 0.398 -0.244 ----- 1.242 -0.439 0.854 RESID 139 (K): 1.694 -0.167 ----- 0.547 -0.704 -0.379 RESID 140 (Q): -0.793 -0.523 ----- -0.488 -2.485 -0.872 RESID 141 (R): -5.950 -0.169 ----- 1.001 -1.785 -0.254 RESID 142 (G): -0.713 ----- ----- -1.212 ----- 0.225 RESID 143 (W): 3.396 -0.115 ----- 1.032 -0.947 1.271 RESID 144 (D): -1.049 0.088 ----- -0.202 -0.224 0.212 RESID 145 (G): 1.566 ----- ----- -0.090 ----- -1.100 RESID 146 (F): 2.184 -1.325 ----- -0.992 -0.685 -0.747 RESID 147 (V): -1.340 -0.452 ----- 0.233 0.568 0.098 RESID 148 (E): -1.255 -0.032 ----- 0.142 0.651 0.005 RESID 149 (F): -1.968 0.135 ----- 0.629 -0.300 0.309 RESID 150 (F): -1.158 0.074 ----- -0.222 0.235 -0.553 RESID 151 (H): 0.267 0.218 ----- 0.834 0.704 -0.201 RESID 152 (V): -2.584 -0.258 ----- -2.146 -0.748 -0.159 RESID 153 (E): 3.191 -0.415 ----- 0.965 0.069 -0.064 RESID 154 (D): -0.583 -0.274 ----- 1.088 -1.252 -0.153 RESID 155 (L): 9.246 -0.637 ----- 0.552 1.320 -0.203 RESID 156 (E): -1.355 -0.378 ----- 0.122 -1.773 -0.504 RESID 157 (G): 2.506 ----- ----- 0.357 ----- 0.007 RESID 158 (G): 0.099 ----- ----- 0.702 ----- 0.077 RESID 159 (H): -2.221 0.107 ----- -0.056 -1.382 0.111 RESID 161 (H): 9.865 0.013 ----- ----- ----- 0.296 DATA CS_STAT_INFO N RMS: 2.356 ppm Count: 155 Average Difference: 0.196 +/- 2.356 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 172 Average Difference: 0.031 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.869 ppm Count: 158 Average Difference: -0.070 +/- 0.869 ppm DATA CS_STAT_INFO CB RMS: 0.834 ppm Count: 145 Average Difference: 0.095 +/- 0.832 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 156 Average Difference: -0.094 +/- 0.417 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.333 4.333 4.291 0.042 RESID 2 (E): CA 56.183 56.183 56.074 0.109 RESID 2 (E): CB 30.150 30.150 30.109 0.041 RESID 3 (D): N 122.553 122.553 121.480 1.073 RESID 3 (D): HA 4.729 4.729 4.686 0.043 RESID 3 (D): CA 53.659 53.659 53.642 0.017 RESID 3 (D): CB 41.319 41.319 43.196 -1.877 RESID 3 (D): H 8.437 8.437 8.399 0.038 RESID 4 (E): N 125.121 125.121 124.332 0.789 RESID 4 (E): HA 4.235 4.235 4.077 0.158 RESID 4 (E): CA 58.915 58.915 59.410 -0.494 RESID 4 (E): CB 29.274 29.274 29.812 -0.538 RESID 4 (E): H 8.726 8.726 8.797 -0.071 RESID 5 (L): N 120.976 120.976 120.100 0.876 RESID 5 (L): HA 4.517 4.517 4.090 0.427 RESID 5 (L): CA 57.939 57.939 58.640 -0.701 RESID 5 (L): CB 40.917 40.917 41.690 -0.772 RESID 5 (L): H 8.381 8.381 8.584 -0.203 RESID 6 (Y): N 123.977 123.977 118.870 5.107 RESID 6 (Y): HA 3.865 3.865 4.337 -0.472 RESID 6 (Y): CA 62.721 62.721 61.190 1.531 RESID 6 (Y): CB 38.475 38.475 38.247 0.228 RESID 6 (Y): H 8.342 8.342 7.942 0.400 RESID 7 (R): N 118.301 118.301 119.070 -0.769 RESID 7 (R): HA 3.828 3.828 3.942 -0.114 RESID 7 (R): CA 59.619 59.619 58.892 0.727 RESID 7 (R): CB 29.720 29.720 29.591 0.129 RESID 7 (R): H 8.452 8.452 8.561 -0.109 RESID 8 (Q): N 119.421 119.421 118.884 0.537 RESID 8 (Q): HA 3.944 3.944 4.076 -0.132 RESID 8 (Q): CA 58.827 58.827 59.179 -0.352 RESID 8 (Q): CB 28.918 28.918 28.863 0.055 RESID 8 (Q): H 8.894 8.894 8.431 0.463 RESID 9 (S): N 113.384 113.384 116.973 -3.589 RESID 9 (S): HA 4.007 4.007 3.952 0.055 RESID 9 (S): CA 62.117 62.117 61.761 0.356 RESID 9 (S): CB 63.544 63.544 63.294 0.250 RESID 9 (S): H 8.018 8.018 8.412 -0.394 RESID 10 (L): N 121.112 121.112 123.752 -2.640 RESID 10 (L): HA 4.130 4.130 4.038 0.092 RESID 10 (L): CA 57.022 57.022 57.529 -0.507 RESID 10 (L): CB 41.146 41.146 41.289 -0.143 RESID 10 (L): H 8.599 8.599 8.317 0.282 RESID 11 (E): N 120.653 120.653 119.666 0.987 RESID 11 (E): HA 3.914 3.914 3.928 -0.014 RESID 11 (E): CA 59.627 59.627 59.255 0.372 RESID 11 (E): CB 29.298 29.298 29.131 0.167 RESID 11 (E): H 7.806 7.806 7.610 0.196 RESID 12 (I): N 117.297 117.297 119.391 -2.094 RESID 12 (I): HA 3.121 3.121 3.558 -0.437 RESID 12 (I): CA 65.774 65.774 65.378 0.396 RESID 12 (I): CB 39.143 39.143 37.649 1.494 RESID 12 (I): H 7.401 7.401 7.569 -0.168 RESID 13 (I): N 117.560 117.560 119.285 -1.725 RESID 13 (I): HA 3.302 3.302 3.473 -0.171 RESID 13 (I): CA 66.420 66.420 65.792 0.628 RESID 13 (I): CB 37.714 37.714 37.487 0.227 RESID 13 (I): H 8.378 8.378 8.119 0.259 RESID 14 (S): N 113.892 113.892 116.120 -2.228 RESID 14 (S): HA 3.889 3.889 3.952 -0.063 RESID 14 (S): CA 62.310 62.310 61.849 0.461 RESID 14 (S): CB 62.282 62.282 63.032 -0.750 RESID 14 (S): H 9.048 9.048 8.353 0.695 RESID 15 (R): N 118.890 118.890 120.778 -1.888 RESID 15 (R): HA 4.033 4.033 3.935 0.098 RESID 15 (R): CA 59.496 59.496 59.444 0.052 RESID 15 (R): CB 29.727 29.727 30.108 -0.381 RESID 15 (R): H 7.655 7.655 7.595 0.060 RESID 16 (Y): N 119.757 119.757 121.442 -1.685 RESID 16 (Y): HA 4.146 4.146 4.091 0.055 RESID 16 (Y): CA 61.265 61.265 61.761 -0.496 RESID 16 (Y): CB 38.495 38.495 38.238 0.257 RESID 16 (Y): H 8.351 8.351 8.077 0.274 RESID 17 (L): N 118.494 118.494 119.149 -0.655 RESID 17 (L): HA 3.375 3.375 3.770 -0.395 RESID 17 (L): CA 59.627 59.627 58.417 1.210 RESID 17 (L): CB 39.949 39.949 41.221 -1.272 RESID 17 (L): H 8.578 8.578 8.567 0.011 RESID 18 (R): N 115.962 115.962 118.686 -2.724 RESID 18 (R): HA 3.858 3.858 3.915 -0.057 RESID 18 (R): CA 60.233 60.233 58.646 1.587 RESID 18 (R): CB 29.993 29.993 29.351 0.642 RESID 18 (R): H 8.044 8.044 8.124 -0.080 RESID 19 (E): N 120.998 120.998 119.907 1.091 RESID 19 (E): HA 4.153 4.153 4.262 -0.109 RESID 19 (E): CA 58.857 58.857 58.781 0.076 RESID 19 (E): CB 29.661 29.661 28.860 0.801 RESID 19 (E): H 8.268 8.268 8.634 -0.366 RESID 20 (Q): N 119.903 119.903 117.589 2.314 RESID 20 (Q): HA 3.715 3.715 4.005 -0.290 RESID 20 (Q): CA 58.008 58.008 57.452 0.556 RESID 20 (Q): CB 28.666 28.666 27.708 0.958 RESID 20 (Q): H 8.193 8.193 8.054 0.139 RESID 21 (A): N 117.771 117.771 120.711 -2.940 RESID 21 (A): HA 3.985 3.985 4.146 -0.161 RESID 21 (A): CA 54.397 54.397 54.305 0.092 RESID 21 (A): CB 20.022 20.022 19.377 0.645 RESID 21 (A): H 7.883 7.883 7.484 0.399 RESID 22 (T): N 103.721 103.721 108.862 -5.141 RESID 22 (T): HA 4.279 4.279 4.205 0.074 RESID 22 (T): CA 62.357 62.357 62.719 -0.362 RESID 22 (T): CB 71.071 71.071 70.354 0.717 RESID 22 (T): H 8.024 8.024 8.033 -0.009 RESID 23 (G): N 111.610 111.610 111.252 0.358 RESID 23 (G): CA 45.574 45.574 45.600 -0.026 RESID 23 (G): H 8.155 8.155 7.992 0.163 RESID 24 (A): N 123.004 123.004 122.436 0.568 RESID 24 (A): HA 4.526 4.526 4.640 -0.114 RESID 24 (A): CA 50.763 50.763 51.205 -0.442 RESID 24 (A): CB 20.186 20.186 21.346 -1.160 RESID 24 (A): H 7.763 7.763 7.512 0.251 RESID 25 (K): N 121.392 121.392 122.232 -0.840 RESID 25 (K): HA 4.181 4.181 4.310 -0.129 RESID 25 (K): CA 55.729 55.729 55.990 -0.261 RESID 25 (K): CB 33.175 33.175 33.194 -0.020 RESID 25 (K): H 8.349 8.349 8.377 -0.028 RESID 26 (D): N 124.433 124.433 121.147 3.286 RESID 26 (D): HA 4.618 4.618 4.680 -0.062 RESID 26 (D): CA 53.735 53.735 53.483 0.252 RESID 26 (D): CB 41.402 41.402 41.769 -0.367 RESID 26 (D): H 8.803 8.803 8.203 0.600 RESID 27 (T): N 116.332 116.332 112.325 4.007 RESID 27 (T): HA 4.249 4.249 4.420 -0.171 RESID 27 (T): CA 61.268 61.268 61.679 -0.411 RESID 27 (T): CB 68.993 68.993 69.242 -0.249 RESID 27 (T): H 8.363 8.363 8.048 0.315 RESID 28 (K): N 125.551 125.551 122.900 2.651 RESID 28 (K): HA 4.437 4.437 4.703 -0.266 RESID 28 (K): CA 55.188 55.188 53.722 1.466 RESID 28 (K): CB 31.409 31.409 32.820 -1.411 RESID 28 (K): H 8.346 8.346 8.175 0.171 RESID 29 (P): HA 4.392 4.392 4.439 -0.047 RESID 29 (P): CA 63.164 63.164 63.134 0.030 RESID 29 (P): CB 31.904 31.904 31.940 -0.036 RESID 30 (M): N 121.136 121.136 126.836 -5.700 RESID 30 (M): HA 4.381 4.381 4.395 -0.014 RESID 30 (M): CA 55.229 55.229 54.026 1.203 RESID 30 (M): CB 33.819 33.819 32.403 1.416 RESID 30 (M): H 8.585 8.585 8.287 0.298 RESID 31 (G): N 109.849 109.849 114.317 -4.468 RESID 31 (G): CA 44.983 44.983 45.359 -0.376 RESID 31 (G): H 8.930 8.930 7.983 0.947 RESID 32 (R): N 121.001 121.001 120.347 0.654 RESID 32 (R): HA 4.239 4.239 4.356 -0.117 RESID 32 (R): CA 56.755 56.755 57.781 -1.026 RESID 32 (R): CB 30.110 30.110 30.542 -0.432 RESID 32 (R): H 8.447 8.447 8.717 -0.270 RESID 33 (S): N 119.991 119.991 112.364 7.627 RESID 33 (S): HA 4.386 4.386 4.314 0.072 RESID 33 (S): CA 58.502 58.502 59.480 -0.978 RESID 33 (S): CB 62.609 62.609 63.627 -1.018 RESID 33 (S): H 8.667 8.667 8.013 0.654 RESID 34 (G): N 108.582 108.582 108.483 0.099 RESID 34 (G): CA 46.637 46.637 45.952 0.685 RESID 34 (G): H 8.216 8.216 7.506 0.710 RESID 35 (A): N 123.445 123.445 126.815 -3.370 RESID 35 (A): HA 4.193 4.193 4.042 0.151 RESID 35 (A): CA 54.770 54.770 55.336 -0.566 RESID 35 (A): CB 18.437 18.437 18.592 -0.155 RESID 35 (A): H 8.506 8.506 8.176 0.330 RESID 36 (T): N 115.716 115.716 114.658 1.058 RESID 36 (T): HA 3.919 3.919 3.958 -0.039 RESID 36 (T): CA 67.249 67.249 66.597 0.652 RESID 36 (T): CB 68.225 68.225 68.501 -0.276 RESID 36 (T): H 8.262 8.262 8.178 0.084 RESID 37 (S): N 117.911 117.911 117.000 0.911 RESID 37 (S): HA 3.869 3.869 4.079 -0.210 RESID 37 (S): CA 62.333 62.333 61.796 0.537 RESID 37 (S): CB 62.333 62.333 62.429 -0.096 RESID 37 (S): H 8.389 8.389 8.301 0.088 RESID 38 (R): N 120.924 120.924 122.384 -1.460 RESID 38 (R): HA 3.901 3.901 3.905 -0.004 RESID 38 (R): CA 59.923 59.923 59.517 0.406 RESID 38 (R): CB 29.759 29.759 30.356 -0.597 RESID 38 (R): H 8.278 8.278 8.480 -0.202 RESID 39 (K): N 119.172 119.172 118.854 0.318 RESID 39 (K): HA 4.151 4.151 4.107 0.044 RESID 39 (K): CA 59.086 59.086 59.237 -0.151 RESID 39 (K): CB 32.807 32.807 32.046 0.761 RESID 39 (K): H 7.930 7.930 8.147 -0.217 RESID 40 (A): N 125.586 125.586 123.283 2.303 RESID 40 (A): HA 4.175 4.175 4.251 -0.076 RESID 40 (A): CA 55.633 55.633 55.081 0.552 RESID 40 (A): CB 18.675 18.675 18.335 0.340 RESID 40 (A): H 9.192 9.192 8.030 1.162 RESID 41 (L): N 120.080 120.080 120.596 -0.516 RESID 41 (L): HA 3.930 3.930 3.820 0.110 RESID 41 (L): CA 58.169 58.169 58.029 0.140 RESID 41 (L): CB 41.683 41.683 41.761 -0.078 RESID 41 (L): H 8.209 8.209 7.560 0.649 RESID 42 (E): N 117.875 117.875 115.797 2.078 RESID 42 (E): HA 3.977 3.977 4.040 -0.063 RESID 42 (E): CA 59.335 59.335 59.126 0.209 RESID 42 (E): CB 29.176 29.176 28.919 0.258 RESID 42 (E): H 8.197 8.197 8.206 -0.009 RESID 43 (T): N 116.912 116.912 118.072 -1.160 RESID 43 (T): HA 3.793 3.793 4.092 -0.299 RESID 43 (T): CA 67.517 67.517 66.505 1.012 RESID 43 (T): CB 68.089 68.089 68.686 -0.597 RESID 43 (T): H 8.183 8.183 7.851 0.332 RESID 44 (L): N 123.099 123.099 121.277 1.822 RESID 44 (L): HA 3.699 3.699 3.811 -0.112 RESID 44 (L): CA 58.261 58.261 58.148 0.113 RESID 44 (L): CB 40.988 40.988 41.023 -0.035 RESID 44 (L): H 8.509 8.509 8.382 0.127 RESID 45 (R): N 116.885 116.885 117.870 -0.985 RESID 45 (R): HA 4.125 4.125 4.286 -0.161 RESID 45 (R): CA 59.617 59.617 59.617 -0.000 RESID 45 (R): CB 30.423 30.423 29.927 0.496 RESID 45 (R): H 8.398 8.398 7.722 0.676 RESID 46 (R): N 117.297 117.297 120.237 -2.940 RESID 46 (R): HA 4.229 4.229 4.088 0.141 RESID 46 (R): CA 58.427 58.427 59.161 -0.734 RESID 46 (R): CB 30.408 30.408 30.404 0.004 RESID 46 (R): H 7.421 7.421 7.911 -0.490 RESID 47 (V): N 114.304 114.304 112.490 1.814 RESID 47 (V): HA 4.094 4.094 4.262 -0.168 RESID 47 (V): CA 63.242 63.242 64.305 -1.063 RESID 47 (V): CB 32.378 32.378 31.903 0.475 RESID 47 (V): H 8.515 8.515 8.192 0.323 RESID 48 (G): N 110.132 110.132 109.649 0.483 RESID 48 (G): CA 46.588 46.588 47.617 -1.029 RESID 48 (G): H 8.890 8.890 8.265 0.625 RESID 49 (D): N 121.292 121.292 122.091 -0.799 RESID 49 (D): HA 4.456 4.456 4.499 -0.043 RESID 49 (D): CA 57.787 57.787 57.924 -0.137 RESID 49 (D): CB 40.912 40.912 40.803 0.109 RESID 49 (D): H 7.392 7.392 8.071 -0.679 RESID 50 (G): N 106.682 106.682 108.183 -1.501 RESID 50 (G): CA 46.932 46.932 47.222 -0.290 RESID 50 (G): H 8.132 8.132 8.003 0.129 RESID 51 (V): N 121.747 121.747 122.298 -0.551 RESID 51 (V): HA 3.944 3.944 3.748 0.196 RESID 51 (V): CA 66.355 66.355 66.046 0.309 RESID 51 (V): CB 31.594 31.594 31.106 0.488 RESID 51 (V): H 7.476 7.476 8.064 -0.588 RESID 52 (Q): N 118.494 118.494 118.951 -0.457 RESID 52 (Q): HA 3.913 3.913 4.101 -0.188 RESID 52 (Q): CA 60.391 60.391 59.513 0.878 RESID 52 (Q): CB 29.682 29.682 28.776 0.906 RESID 52 (Q): H 8.439 8.439 8.496 -0.057 RESID 53 (R): N 116.807 116.807 118.548 -1.741 RESID 53 (R): HA 4.163 4.163 4.079 0.084 RESID 53 (R): CA 59.086 59.086 58.580 0.506 RESID 53 (R): CB 30.009 30.009 29.814 0.195 RESID 53 (R): H 7.873 7.873 8.368 -0.495 RESID 54 (N): N 116.356 116.356 114.746 1.610 RESID 54 (N): HA 4.448 4.448 4.537 -0.089 RESID 54 (N): CA 54.694 54.694 55.041 -0.347 RESID 54 (N): CB 38.302 38.302 38.330 -0.028 RESID 54 (N): H 8.123 8.123 7.755 0.368 RESID 55 (H): N 114.809 114.809 117.596 -2.787 RESID 55 (H): HA 4.504 4.504 4.285 0.219 RESID 55 (H): CA 55.949 55.949 57.903 -1.954 RESID 55 (H): CB 28.341 28.341 29.982 -1.641 RESID 55 (H): H 7.558 7.558 7.924 -0.366 RESID 56 (E): N 121.943 121.943 121.122 0.821 RESID 56 (E): HA 3.640 3.640 3.870 -0.230 RESID 56 (E): CA 61.360 61.360 60.381 0.979 RESID 56 (E): CB 30.006 30.006 29.339 0.667 RESID 56 (E): H 7.071 7.071 8.283 -1.212 RESID 57 (T): N 112.827 112.827 113.735 -0.908 RESID 57 (T): HA 3.984 3.984 4.138 -0.154 RESID 57 (T): CA 66.247 66.247 65.588 0.659 RESID 57 (T): CB 68.002 68.002 68.500 -0.498 RESID 57 (T): H 8.324 8.324 8.469 -0.145 RESID 58 (A): N 126.520 126.520 123.781 2.739 RESID 58 (A): HA 4.147 4.147 4.123 0.024 RESID 58 (A): CA 54.707 54.707 54.489 0.218 RESID 58 (A): CB 17.734 17.734 17.970 -0.236 RESID 58 (A): H 7.910 7.910 7.257 0.653 RESID 59 (F): N 119.326 119.326 117.762 1.564 RESID 59 (F): HA 4.518 4.518 4.274 0.244 RESID 59 (F): CA 56.946 56.946 58.734 -1.788 RESID 59 (F): CB 34.583 34.583 37.866 -3.283 RESID 59 (F): H 9.017 9.017 7.987 1.030 RESID 60 (Q): N 119.670 119.670 118.892 0.778 RESID 60 (Q): HA 4.232 4.232 4.166 0.066 RESID 60 (Q): CA 59.359 59.359 59.210 0.149 RESID 60 (Q): CB 28.009 28.009 27.939 0.070 RESID 60 (Q): H 8.678 8.678 8.873 -0.195 RESID 61 (G): N 106.140 106.140 106.262 -0.122 RESID 61 (G): CA 47.085 47.085 46.995 0.090 RESID 61 (G): H 7.975 7.975 7.984 -0.009 RESID 62 (M): N 120.973 120.973 118.917 2.056 RESID 62 (M): HA 4.080 4.080 4.503 -0.423 RESID 62 (M): CA 58.752 58.752 57.539 1.213 RESID 62 (M): CB 33.824 33.824 33.377 0.448 RESID 62 (M): H 8.007 8.007 7.630 0.377 RESID 63 (L): N 119.043 119.043 121.363 -2.320 RESID 63 (L): HA 4.139 4.139 4.048 0.091 RESID 63 (L): CA 57.645 57.645 58.091 -0.446 RESID 63 (L): CB 42.173 42.173 41.807 0.366 RESID 63 (L): H 8.394 8.394 8.594 -0.200 RESID 64 (R): N 117.294 117.294 118.093 -0.799 RESID 64 (R): HA 4.090 4.090 4.077 0.013 RESID 64 (R): CA 58.551 58.551 58.903 -0.352 RESID 64 (R): CB 29.772 29.772 29.906 -0.134 RESID 64 (R): H 7.912 7.912 8.660 -0.748 RESID 65 (K): N 116.840 116.840 117.810 -0.970 RESID 65 (K): HA 4.165 4.165 4.352 -0.187 RESID 65 (K): CA 57.175 57.175 57.089 0.086 RESID 65 (K): CB 32.299 32.299 32.314 -0.015 RESID 65 (K): H 7.506 7.506 7.943 -0.437 RESID 66 (L): N 119.257 119.257 120.760 -1.503 RESID 66 (L): HA 4.232 4.232 4.307 -0.075 RESID 66 (L): CA 55.442 55.442 55.725 -0.283 RESID 66 (L): CB 43.042 43.042 42.720 0.322 RESID 66 (L): H 7.736 7.736 7.492 0.244 RESID 67 (D): N 119.743 119.743 119.016 0.727 RESID 67 (D): HA 4.457 4.457 4.183 0.274 RESID 67 (D): CA 53.850 53.850 54.914 -1.064 RESID 67 (D): CB 40.195 40.195 40.285 -0.090 RESID 67 (D): H 8.068 8.068 8.030 0.038 RESID 68 (I): N 120.055 120.055 120.812 -0.757 RESID 68 (I): HA 3.870 3.870 3.951 -0.081 RESID 68 (I): CA 61.524 61.524 61.781 -0.257 RESID 68 (I): CB 37.986 37.986 37.193 0.793 RESID 68 (I): H 8.275 8.275 8.150 0.125 RESID 69 (K): N 126.186 126.186 125.971 0.215 RESID 69 (K): HA 4.481 4.481 4.388 0.093 RESID 69 (K): CA 56.304 56.304 55.861 0.443 RESID 69 (K): CB 34.136 34.136 33.532 0.604 RESID 69 (K): H 9.722 9.722 8.932 0.790 RESID 70 (N): N 115.056 115.056 115.687 -0.631 RESID 70 (N): HA 4.700 4.700 4.775 -0.075 RESID 70 (N): CA 51.977 51.977 51.953 0.024 RESID 70 (N): CB 39.474 39.474 39.300 0.174 RESID 70 (N): H 7.959 7.959 8.147 -0.188 RESID 71 (E): N 118.214 118.214 121.176 -2.962 RESID 71 (E): HA 3.967 3.967 3.899 0.068 RESID 71 (E): CA 59.354 59.354 60.017 -0.663 RESID 71 (E): CB 29.520 29.520 29.668 -0.148 RESID 71 (E): H 8.831 8.831 8.867 -0.036 RESID 72 (D): N 120.319 120.319 118.197 2.122 RESID 72 (D): HA 4.422 4.422 4.345 0.077 RESID 72 (D): CA 57.036 57.036 57.322 -0.286 RESID 72 (D): CB 39.945 39.945 40.615 -0.670 RESID 72 (D): H 8.167 8.167 7.989 0.178 RESID 73 (D): N 119.793 119.793 119.104 0.689 RESID 73 (D): HA 4.521 4.521 4.449 0.072 RESID 73 (D): CA 56.337 56.337 57.495 -1.158 RESID 73 (D): CB 41.927 41.927 40.514 1.413 RESID 73 (D): H 8.153 8.153 7.940 0.213 RESID 74 (V): N 117.572 117.572 120.447 -2.875 RESID 74 (V): HA 3.714 3.714 3.625 0.089 RESID 74 (V): CA 65.498 65.498 66.041 -0.543 RESID 74 (V): CB 31.077 31.077 31.549 -0.472 RESID 74 (V): H 7.629 7.629 7.244 0.385 RESID 75 (K): N 119.403 119.403 119.367 0.036 RESID 75 (K): HA 4.154 4.154 3.904 0.250 RESID 75 (K): CA 59.034 59.034 59.869 -0.835 RESID 75 (K): CB 31.909 31.909 32.005 -0.096 RESID 75 (K): H 7.961 7.961 8.078 -0.117 RESID 76 (S): N 114.355 114.355 115.506 -1.151 RESID 76 (S): HA 4.453 4.453 4.224 0.229 RESID 76 (S): CA 60.061 60.061 61.012 -0.951 RESID 76 (S): CB 63.023 63.023 63.006 0.017 RESID 76 (S): H 7.919 7.919 7.746 0.173 RESID 77 (L): N 121.954 121.954 121.722 0.232 RESID 77 (L): HA 4.230 4.230 4.027 0.203 RESID 77 (L): CA 56.764 56.764 57.619 -0.855 RESID 77 (L): CB 41.695 41.695 41.605 0.090 RESID 77 (L): H 7.883 7.883 8.148 -0.265 RESID 78 (S): N 115.268 115.268 114.164 1.104 RESID 78 (S): HA 3.962 3.962 3.949 0.013 RESID 78 (S): CA 62.337 62.337 61.858 0.479 RESID 78 (S): CB 62.218 62.218 62.932 -0.714 RESID 78 (S): H 8.185 8.185 7.930 0.255 RESID 79 (R): N 119.021 119.021 119.365 -0.344 RESID 79 (R): HA 4.090 4.090 3.985 0.105 RESID 79 (R): CA 58.849 58.849 58.604 0.245 RESID 79 (R): CB 29.930 29.930 29.306 0.624 RESID 79 (R): H 7.684 7.684 7.641 0.043 RESID 80 (V): N 116.979 116.979 120.726 -3.747 RESID 80 (V): HA 3.953 3.953 3.847 0.106 RESID 80 (V): CA 64.228 64.228 65.258 -1.030 RESID 80 (V): CB 32.210 32.210 31.287 0.923 RESID 80 (V): H 7.479 7.479 7.745 -0.266 RESID 81 (M): N 117.822 117.822 118.974 -1.152 RESID 81 (M): HA 4.053 4.053 4.082 -0.029 RESID 81 (M): CA 58.322 58.322 57.928 0.394 RESID 81 (M): CB 32.555 32.555 31.287 1.268 RESID 81 (M): H 8.104 8.104 8.179 -0.075 RESID 82 (I): N 116.348 116.348 117.640 -1.292 RESID 82 (I): HA 3.815 3.815 3.812 0.003 RESID 82 (I): CA 63.653 63.653 64.420 -0.767 RESID 82 (I): CB 37.879 37.879 37.464 0.415 RESID 82 (I): H 7.789 7.789 7.973 -0.184 RESID 83 (H): N 118.994 118.994 116.214 2.780 RESID 83 (H): HA 4.409 4.409 4.482 -0.073 RESID 83 (H): CA 58.245 58.245 57.394 0.851 RESID 83 (H): CB 29.735 29.735 29.597 0.138 RESID 83 (H): H 7.543 7.543 7.178 0.365 RESID 84 (V): N 117.112 117.112 120.332 -3.220 RESID 84 (V): HA 3.631 3.631 3.641 -0.010 RESID 84 (V): CA 64.628 64.628 65.997 -1.369 RESID 84 (V): CB 31.904 31.904 31.578 0.326 RESID 84 (V): H 7.713 7.713 7.707 0.006 RESID 85 (F): N 115.531 115.531 116.714 -1.183 RESID 85 (F): HA 4.733 4.733 4.520 0.213 RESID 85 (F): CA 57.326 57.326 57.264 0.062 RESID 85 (F): CB 39.507 39.507 36.351 3.156 RESID 85 (F): H 7.743 7.743 7.575 0.168 RESID 86 (S): N 114.812 114.812 115.447 -0.635 RESID 86 (S): HA 4.275 4.275 4.408 -0.133 RESID 86 (S): CA 59.832 59.832 59.334 0.498 RESID 86 (S): CB 63.482 63.482 63.463 0.019 RESID 86 (S): H 7.634 7.634 7.859 -0.225 RESID 87 (D): N 120.986 120.986 117.772 3.214 RESID 87 (D): HA 4.491 4.491 4.689 -0.198 RESID 87 (D): CA 54.032 54.032 52.864 1.168 RESID 87 (D): CB 40.411 40.411 42.414 -2.003 RESID 87 (D): H 8.043 8.043 7.648 0.395 RESID 88 (G): N 108.171 108.171 107.486 0.685 RESID 88 (G): CA 44.981 44.981 44.666 0.315 RESID 88 (G): H 8.163 8.163 8.338 -0.175 RESID 89 (V): N 121.716 121.716 121.586 0.130 RESID 89 (V): HA 3.879 3.879 4.113 -0.234 RESID 89 (V): CA 62.471 62.471 61.632 0.840 RESID 89 (V): CB 32.418 32.418 33.732 -1.314 RESID 89 (V): H 7.886 7.886 7.697 0.189 RESID 90 (T): N 121.669 121.669 115.738 5.931 RESID 90 (T): HA 3.657 3.657 3.732 -0.075 RESID 90 (T): CA 62.473 62.473 63.183 -0.710 RESID 90 (T): CB 68.528 68.528 68.382 0.146 RESID 90 (T): H 8.201 8.201 8.276 -0.075 RESID 91 (N): HA 4.162 4.162 4.218 -0.056 RESID 91 (N): CA 51.748 51.748 52.790 -1.042 RESID 91 (N): CB 39.645 39.645 38.938 0.707 RESID 91 (N): H 8.826 8.826 7.748 1.078 RESID 92 (W): N 118.437 118.437 121.020 -2.583 RESID 92 (W): HA 4.739 4.739 4.704 0.035 RESID 92 (W): CA 60.233 60.233 58.611 1.622 RESID 92 (W): CB 30.167 30.167 29.561 0.605 RESID 92 (W): H 8.942 8.942 7.757 1.185 RESID 93 (G): N 108.154 108.154 109.846 -1.692 RESID 93 (G): CA 47.544 47.544 47.388 0.156 RESID 93 (G): H 8.697 8.697 8.740 -0.043 RESID 94 (R): N 122.547 122.547 119.964 2.583 RESID 94 (R): HA 4.072 4.072 4.047 0.025 RESID 94 (R): CA 58.556 58.556 58.796 -0.240 RESID 94 (R): CB 30.201 30.201 29.449 0.752 RESID 94 (R): H 8.353 8.353 7.964 0.389 RESID 95 (I): N 120.130 120.130 120.726 -0.596 RESID 95 (I): HA 3.708 3.708 4.139 -0.431 RESID 95 (I): CA 65.511 65.511 63.369 2.142 RESID 95 (I): CB 37.486 37.486 37.059 0.427 RESID 95 (I): H 7.545 7.545 7.857 -0.312 RESID 96 (V): N 119.403 119.403 120.551 -1.148 RESID 96 (V): HA 3.723 3.723 3.798 -0.075 RESID 96 (V): CA 67.249 67.249 67.090 0.159 RESID 96 (V): CB 31.001 31.001 30.675 0.326 RESID 96 (V): H 8.990 8.990 8.572 0.418 RESID 97 (T): N 122.016 122.016 117.005 5.011 RESID 97 (T): HA 3.784 3.784 3.988 -0.204 RESID 97 (T): CA 68.159 68.159 67.307 0.852 RESID 97 (T): CB 67.212 67.212 68.426 -1.214 RESID 97 (T): H 8.605 8.605 8.266 0.339 RESID 98 (L): N 122.476 122.476 123.418 -0.942 RESID 98 (L): HA 3.805 3.805 4.042 -0.237 RESID 98 (L): CA 58.818 58.818 58.328 0.490 RESID 98 (L): CB 41.158 41.158 41.807 -0.649 RESID 98 (L): H 7.769 7.769 7.651 0.118 RESID 99 (I): N 117.997 117.997 118.409 -0.412 RESID 99 (I): HA 3.509 3.509 3.617 -0.108 RESID 99 (I): CA 66.261 66.261 65.648 0.613 RESID 99 (I): CB 38.350 38.350 37.407 0.943 RESID 99 (I): H 8.175 8.175 7.960 0.215 RESID 100 (S): N 116.934 116.934 116.646 0.288 RESID 100 (S): HA 4.447 4.447 4.390 0.057 RESID 100 (S): CA 63.290 63.290 62.708 0.582 RESID 100 (S): CB 62.867 62.867 63.106 -0.239 RESID 100 (S): H 8.989 8.989 8.770 0.219 RESID 101 (F): N 124.640 124.640 122.471 2.169 RESID 101 (F): HA 3.420 3.420 3.872 -0.452 RESID 101 (F): CA 60.499 60.499 59.511 0.988 RESID 101 (F): CB 37.333 37.333 38.493 -1.160 RESID 101 (F): H 8.513 8.513 8.320 0.193 RESID 102 (G): N 106.116 106.116 107.221 -1.105 RESID 102 (G): CA 48.166 48.166 47.045 1.121 RESID 102 (G): H 8.111 8.111 8.351 -0.240 RESID 103 (A): N 124.560 124.560 124.467 0.093 RESID 103 (A): HA 3.780 3.780 3.978 -0.198 RESID 103 (A): CA 55.646 55.646 54.673 0.973 RESID 103 (A): CB 18.476 18.476 18.605 -0.129 RESID 103 (A): H 8.437 8.437 8.294 0.143 RESID 104 (F): N 120.981 120.981 119.990 0.991 RESID 104 (F): HA 3.989 3.989 4.180 -0.191 RESID 104 (F): CA 62.258 62.258 61.863 0.395 RESID 104 (F): CB 39.949 39.949 39.439 0.510 RESID 104 (F): H 8.213 8.213 8.036 0.177 RESID 105 (V): N 120.473 120.473 119.118 1.355 RESID 105 (V): HA 3.236 3.236 3.507 -0.271 RESID 105 (V): CA 66.348 66.348 66.305 0.043 RESID 105 (V): CB 30.720 30.720 31.093 -0.374 RESID 105 (V): H 8.513 8.513 8.008 0.505 RESID 106 (A): N 123.948 123.948 123.258 0.690 RESID 106 (A): HA 3.660 3.660 3.871 -0.211 RESID 106 (A): CA 55.607 55.607 55.597 0.010 RESID 106 (A): CB 18.003 18.003 18.277 -0.274 RESID 106 (A): H 8.807 8.807 8.094 0.713 RESID 107 (K): N 115.836 115.836 117.290 -1.454 RESID 107 (K): HA 3.733 3.733 3.876 -0.143 RESID 107 (K): CA 60.462 60.462 59.322 1.140 RESID 107 (K): CB 31.907 31.907 31.787 0.120 RESID 107 (K): H 7.934 7.934 8.275 -0.341 RESID 108 (H): N 120.459 120.459 120.572 -0.113 RESID 108 (H): HA 4.212 4.212 4.310 -0.098 RESID 108 (H): CA 59.623 59.623 59.353 0.270 RESID 108 (H): CB 29.838 29.838 29.820 0.018 RESID 108 (H): H 7.254 7.254 7.379 -0.125 RESID 109 (L): N 118.336 118.336 120.810 -2.474 RESID 109 (L): HA 3.640 3.640 3.909 -0.269 RESID 109 (L): CA 56.945 56.945 57.967 -1.022 RESID 109 (L): CB 39.709 39.709 41.622 -1.913 RESID 109 (L): H 8.709 8.709 8.313 0.396 RESID 110 (K): N 118.036 118.036 119.208 -1.172 RESID 110 (K): HA 3.944 3.944 3.949 -0.005 RESID 110 (K): CA 58.967 58.967 59.350 -0.383 RESID 110 (K): CB 32.220 32.220 31.886 0.334 RESID 110 (K): H 7.752 7.752 8.063 -0.311 RESID 111 (T): N 115.985 115.985 116.016 -0.031 RESID 111 (T): HA 3.990 3.990 3.957 0.033 RESID 111 (T): CA 65.921 65.921 65.638 0.283 RESID 111 (T): CB 68.611 68.611 68.794 -0.183 RESID 111 (T): H 7.832 7.832 7.614 0.218 RESID 112 (I): N 112.606 112.606 113.845 -1.239 RESID 112 (I): HA 4.454 4.454 4.258 0.196 RESID 112 (I): CA 60.922 60.922 60.976 -0.054 RESID 112 (I): CB 36.813 36.813 37.343 -0.530 RESID 112 (I): H 7.262 7.262 7.459 -0.197 RESID 113 (N): N 116.297 116.297 115.509 0.788 RESID 113 (N): HA 4.576 4.576 4.423 0.153 RESID 113 (N): CA 54.653 54.653 54.925 -0.272 RESID 113 (N): CB 36.497 36.497 37.250 -0.753 RESID 113 (N): H 7.816 7.816 7.812 0.004 RESID 114 (Q): N 117.958 117.958 117.703 0.255 RESID 114 (Q): HA 4.739 4.739 4.505 0.234 RESID 114 (Q): CA 54.079 54.079 54.689 -0.610 RESID 114 (Q): CB 28.840 28.840 26.880 1.960 RESID 114 (Q): H 8.522 8.522 8.344 0.178 RESID 115 (E): N 120.597 120.597 119.240 1.357 RESID 115 (E): HA 3.646 3.646 3.892 -0.246 RESID 115 (E): CA 59.569 59.569 59.331 0.238 RESID 115 (E): CB 29.061 29.061 29.436 -0.376 RESID 115 (E): H 8.881 8.881 7.647 1.234 RESID 116 (S): N 115.352 115.352 114.685 0.667 RESID 116 (S): HA 4.250 4.250 4.265 -0.015 RESID 116 (S): CA 60.593 60.593 60.838 -0.245 RESID 116 (S): CB 62.231 62.231 62.981 -0.750 RESID 116 (S): H 8.702 8.702 8.444 0.258 RESID 117 (S): N 116.944 116.944 119.358 -2.414 RESID 117 (S): HA 4.461 4.461 4.195 0.266 RESID 117 (S): CA 60.219 60.219 61.029 -0.810 RESID 117 (S): CB 64.116 64.116 62.448 1.668 RESID 117 (S): H 7.963 7.963 7.736 0.227 RESID 118 (I): N 122.505 122.505 121.631 0.874 RESID 118 (I): HA 3.419 3.419 3.544 -0.125 RESID 118 (I): CA 66.227 66.227 65.426 0.801 RESID 118 (I): CB 36.723 36.723 37.382 -0.659 RESID 118 (I): H 7.945 7.945 7.404 0.541 RESID 119 (E): N 119.604 119.604 119.446 0.158 RESID 119 (E): HA 4.244 4.244 4.153 0.091 RESID 119 (E): CA 61.540 61.540 60.935 0.605 RESID 119 (E): CB 26.092 26.092 27.822 -1.730 RESID 119 (E): H 8.244 8.244 7.816 0.428 RESID 120 (P): HA 4.446 4.446 4.524 -0.078 RESID 120 (P): CA 65.583 65.583 65.091 0.492 RESID 120 (P): CB 30.167 30.167 31.529 -1.362 RESID 121 (L): N 120.974 120.974 120.259 0.715 RESID 121 (L): HA 3.990 3.990 4.027 -0.037 RESID 121 (L): CA 58.436 58.436 57.533 0.903 RESID 121 (L): CB 40.988 40.988 41.721 -0.733 RESID 121 (L): H 7.587 7.587 7.856 -0.269 RESID 122 (A): N 121.982 121.982 120.575 1.407 RESID 122 (A): HA 3.743 3.743 3.879 -0.136 RESID 122 (A): CA 55.233 55.233 55.157 0.076 RESID 122 (A): CB 17.687 17.687 18.072 -0.385 RESID 122 (A): H 8.593 8.593 7.929 0.664 RESID 123 (E): N 120.516 120.516 118.090 2.426 RESID 123 (E): HA 3.862 3.862 3.993 -0.131 RESID 123 (E): CA 59.995 59.995 59.348 0.647 RESID 123 (E): CB 29.298 29.298 29.614 -0.316 RESID 123 (E): H 8.568 8.568 7.746 0.822 RESID 124 (S): N 116.054 116.054 116.023 0.031 RESID 124 (S): HA 4.367 4.367 4.259 0.108 RESID 124 (S): CA 62.240 62.240 62.205 0.035 RESID 124 (S): CB 63.074 63.074 62.825 0.249 RESID 124 (S): H 8.282 8.282 7.836 0.446 RESID 125 (I): N 120.575 120.575 123.301 -2.726 RESID 125 (I): HA 3.627 3.627 3.840 -0.213 RESID 125 (I): CA 64.655 64.655 64.174 0.481 RESID 125 (I): CB 37.413 37.413 36.590 0.823 RESID 125 (I): H 8.343 8.343 8.167 0.176 RESID 126 (T): N 116.459 116.459 115.690 0.769 RESID 126 (T): HA 3.482 3.482 4.044 -0.562 RESID 126 (T): CA 68.679 68.679 67.093 1.586 RESID 126 (T): CB 67.075 67.075 68.082 -1.007 RESID 126 (T): H 8.056 8.056 7.911 0.145 RESID 127 (D): N 120.236 120.236 122.394 -2.158 RESID 127 (D): HA 4.481 4.481 4.579 -0.098 RESID 127 (D): CA 58.322 58.322 57.659 0.663 RESID 127 (D): CB 41.822 41.822 40.957 0.865 RESID 127 (D): H 8.813 8.813 8.328 0.485 RESID 128 (V): N 116.904 116.904 119.353 -2.449 RESID 128 (V): HA 3.677 3.677 3.766 -0.089 RESID 128 (V): CA 66.346 66.346 66.351 -0.005 RESID 128 (V): CB 31.351 31.351 31.406 -0.055 RESID 128 (V): H 7.949 7.949 8.229 -0.280 RESID 129 (L): N 121.043 121.043 121.442 -0.399 RESID 129 (L): HA 3.819 3.819 3.937 -0.118 RESID 129 (L): CA 58.742 58.742 58.409 0.333 RESID 129 (L): CB 42.370 42.370 41.901 0.469 RESID 129 (L): H 8.198 8.198 7.990 0.208 RESID 130 (V): N 114.370 114.370 118.067 -3.697 RESID 130 (V): HA 3.525 3.525 3.748 -0.223 RESID 130 (V): CA 66.004 66.004 66.527 -0.523 RESID 130 (V): CB 31.320 31.320 31.601 -0.281 RESID 130 (V): H 8.858 8.858 8.130 0.728 RESID 131 (R): N 115.890 115.890 119.672 -3.782 RESID 131 (R): HA 4.284 4.284 4.049 0.235 RESID 131 (R): CA 59.255 59.255 59.235 0.020 RESID 131 (R): CB 30.009 30.009 30.409 -0.400 RESID 131 (R): H 8.619 8.619 8.342 0.277 RESID 132 (T): N 106.654 106.654 108.465 -1.811 RESID 132 (T): HA 4.464 4.464 4.421 0.043 RESID 132 (T): CA 64.081 64.081 62.747 1.334 RESID 132 (T): CB 69.870 69.870 70.049 -0.179 RESID 132 (T): H 7.530 7.530 7.725 -0.195 RESID 133 (K): N 117.426 117.426 120.020 -2.594 RESID 133 (K): HA 5.029 5.029 4.854 0.175 RESID 133 (K): CA 53.009 53.009 54.682 -1.673 RESID 133 (K): CB 31.044 31.044 32.656 -1.612 RESID 133 (K): H 7.691 7.691 7.811 -0.120 RESID 134 (R): N 120.904 120.904 122.285 -1.381 RESID 134 (R): HA 3.679 3.679 3.787 -0.108 RESID 134 (R): CA 61.456 61.456 61.286 0.170 RESID 134 (R): CB 30.261 30.261 30.153 0.108 RESID 134 (R): H 7.341 7.341 7.836 -0.495 RESID 135 (D): N 114.262 114.262 118.015 -3.753 RESID 135 (D): HA 4.238 4.238 4.343 -0.105 RESID 135 (D): CA 57.595 57.595 57.720 -0.125 RESID 135 (D): CB 39.961 39.961 39.719 0.241 RESID 135 (D): H 8.386 8.386 8.884 -0.498 RESID 136 (W): N 121.564 121.564 120.103 1.461 RESID 136 (W): HA 3.858 3.858 4.293 -0.435 RESID 136 (W): CA 62.373 62.373 59.738 2.635 RESID 136 (W): CB 28.807 28.807 29.309 -0.502 RESID 136 (W): H 7.844 7.844 7.634 0.210 RESID 137 (L): N 117.395 117.395 119.319 -1.924 RESID 137 (L): HA 3.461 3.461 3.876 -0.415 RESID 137 (L): CA 58.325 58.325 58.217 0.108 RESID 137 (L): CB 42.979 42.979 41.508 1.472 RESID 137 (L): H 8.623 8.623 8.611 0.012 RESID 138 (V): N 118.341 118.341 117.951 0.390 RESID 138 (V): HA 3.586 3.586 3.721 -0.135 RESID 138 (V): CA 66.501 66.501 65.671 0.830 RESID 138 (V): CB 31.588 31.588 31.838 -0.250 RESID 138 (V): H 8.631 8.631 7.593 1.038 RESID 139 (K): N 122.096 122.096 120.231 1.865 RESID 139 (K): HA 3.941 3.941 4.037 -0.096 RESID 139 (K): CA 58.925 58.925 58.772 0.153 RESID 139 (K): CB 31.752 31.752 31.938 -0.186 RESID 139 (K): H 7.695 7.695 8.410 -0.715 RESID 140 (Q): N 115.416 115.416 115.520 -0.104 RESID 140 (Q): HA 3.970 3.970 4.491 -0.521 RESID 140 (Q): CA 54.309 54.309 54.274 0.035 RESID 140 (Q): CB 27.174 27.174 29.436 -2.262 RESID 140 (Q): H 7.344 7.344 7.917 -0.573 RESID 141 (R): N 110.160 110.160 117.721 -7.561 RESID 141 (R): HA 3.899 3.899 3.865 0.034 RESID 141 (R): CA 57.400 57.400 56.348 1.052 RESID 141 (R): CB 25.640 25.640 27.707 -2.067 RESID 141 (R): H 7.677 7.677 7.500 0.177 RESID 142 (G): N 107.741 107.741 108.815 -1.074 RESID 142 (G): CA 45.633 45.633 46.545 -0.912 RESID 142 (G): H 8.931 8.931 8.753 0.178 RESID 143 (W): N 123.871 123.871 120.316 3.555 RESID 143 (W): HA 4.273 4.273 4.288 -0.015 RESID 143 (W): CA 59.317 59.317 57.819 1.498 RESID 143 (W): CB 28.435 28.435 29.070 -0.635 RESID 143 (W): H 9.004 9.004 7.776 1.228 RESID 144 (D): N 119.481 119.481 120.396 -0.915 RESID 144 (D): HA 4.553 4.553 4.532 0.021 RESID 144 (D): CA 57.825 57.825 57.804 0.021 RESID 144 (D): CB 40.435 40.435 40.527 -0.092 RESID 144 (D): H 8.071 8.071 7.465 0.606 RESID 145 (G): N 109.653 109.653 108.201 1.452 RESID 145 (G): CA 46.856 46.856 46.845 0.011 RESID 145 (G): H 7.493 7.493 8.462 -0.969 RESID 146 (F): N 124.053 124.053 121.984 2.069 RESID 146 (F): HA 2.455 2.455 3.547 -1.092 RESID 146 (F): CA 60.349 60.349 61.394 -1.045 RESID 146 (F): CB 38.607 38.607 39.204 -0.597 RESID 146 (F): H 7.257 7.257 8.303 -1.046 RESID 147 (V): N 116.525 116.525 117.110 -0.585 RESID 147 (V): HA 3.298 3.298 3.741 -0.444 RESID 147 (V): CA 66.080 66.080 65.790 0.290 RESID 147 (V): CB 31.904 31.904 31.335 0.569 RESID 147 (V): H 7.700 7.700 7.605 0.095 RESID 148 (E): N 118.404 118.404 119.841 -1.437 RESID 148 (E): HA 3.985 3.985 4.199 -0.214 RESID 148 (E): CA 58.933 58.933 58.798 0.135 RESID 148 (E): CB 29.535 29.535 29.075 0.460 RESID 148 (E): H 7.801 7.801 7.590 0.211 RESID 149 (F): N 120.305 120.305 120.219 0.086 RESID 149 (F): HA 3.970 3.970 3.834 0.136 RESID 149 (F): CA 61.341 61.341 61.176 0.165 RESID 149 (F): CB 39.011 39.011 38.928 0.083 RESID 149 (F): H 8.358 8.358 7.952 0.406 RESID 150 (F): N 112.582 112.582 111.396 1.186 RESID 150 (F): HA 4.255 4.255 4.043 0.212 RESID 150 (F): CA 59.075 59.075 58.950 0.125 RESID 150 (F): CB 39.487 39.487 38.989 0.498 RESID 150 (F): H 6.927 6.927 7.236 -0.309 RESID 151 (H): N 118.966 118.966 112.014 6.952 RESID 151 (H): HA 4.370 4.370 4.253 0.117 RESID 151 (H): CA 56.788 56.788 56.736 0.052 RESID 151 (H): CB 28.827 28.827 26.589 2.238 RESID 151 (H): H 7.483 7.483 7.272 0.211 RESID 152 (V): N 120.499 120.499 116.618 3.881 RESID 152 (V): HA 3.950 3.950 3.746 0.204 RESID 152 (V): CA 62.110 62.110 66.151 -4.041 RESID 152 (V): CB 32.593 32.593 31.788 0.805 RESID 152 (V): H 8.103 8.103 7.651 0.452 RESID 153 (E): N 123.580 123.580 115.809 7.771 RESID 153 (E): HA 4.162 4.162 4.426 -0.264 RESID 153 (E): CA 56.433 56.433 56.877 -0.444 RESID 153 (E): CB 30.101 30.101 31.460 -1.359 RESID 153 (E): H 8.446 8.446 8.220 0.226 RESID 154 (D): N 120.964 120.964 123.591 -2.627 RESID 154 (D): HA 4.565 4.565 4.735 -0.170 RESID 154 (D): CA 54.106 54.106 54.304 -0.198 RESID 154 (D): CB 40.836 40.836 39.242 1.594 RESID 154 (D): H 8.325 8.325 8.513 -0.188 RESID 155 (L): N 122.311 122.311 119.039 3.272 RESID 155 (L): HA 4.230 4.230 4.245 -0.015 RESID 155 (L): CA 55.340 55.340 57.017 -1.677 RESID 155 (L): CB 42.094 42.094 41.013 1.081 RESID 155 (L): H 8.210 8.210 7.727 0.483 RESID 156 (E): N 120.023 120.023 117.555 2.468 RESID 156 (E): HA 4.218 4.218 4.152 0.066 RESID 156 (E): CA 56.831 56.831 56.607 0.224 RESID 156 (E): CB 29.930 29.930 29.115 0.815 RESID 156 (E): H 8.396 8.396 8.212 0.184 RESID 157 (G): N 109.371 109.371 108.644 0.727 RESID 157 (G): CA 45.327 45.327 44.622 0.705 RESID 157 (G): H 8.323 8.323 7.808 0.515 RESID 158 (G): N 108.074 108.074 111.424 -3.350 RESID 158 (G): CA 45.061 45.061 44.262 0.799 RESID 158 (G): H 8.226 8.226 7.696 0.530 RESID 159 (H): N 117.875 117.875 121.671 -3.796 RESID 159 (H): HA 4.551 4.551 4.241 0.310 RESID 159 (H): CA 55.600 55.600 55.853 -0.253 RESID 159 (H): CB 29.800 29.800 28.267 1.533 RESID 159 (H): H 8.210 8.210 7.795 0.415 RESID 161 (H): N 125.094 125.094 119.450 5.644 RESID 161 (H): HA 4.585 4.585 4.955 -0.370 RESID 161 (H): H 8.162 8.162 8.681 -0.519 N HA C CA CB H RESID 3 (D): 1.073 0.043 ----- 0.017 -1.877 0.038 RESID 4 (E): 0.789 0.158 ----- -0.494 -0.538 -0.071 RESID 5 (L): 0.876 0.427 ----- -0.701 -0.772 -0.203 RESID 6 (Y): 5.107 -0.472 ----- 1.531 0.228 0.400 RESID 7 (R): -0.769 -0.114 ----- 0.727 0.129 -0.109 RESID 8 (Q): 0.537 -0.132 ----- -0.352 0.055 0.463 RESID 9 (S): -3.589 0.055 ----- 0.356 0.250 -0.394 RESID 10 (L): -2.640 0.092 ----- -0.507 -0.143 0.282 RESID 11 (E): 0.987 -0.014 ----- 0.372 0.167 0.196 RESID 12 (I): -2.094 -0.437 ----- 0.396 1.494 -0.168 RESID 13 (I): -1.725 -0.171 ----- 0.628 0.227 0.259 RESID 14 (S): -2.228 -0.063 ----- 0.461 -0.750 0.695 RESID 15 (R): -1.888 0.098 ----- 0.052 -0.381 0.060 RESID 16 (Y): -1.685 0.055 ----- -0.496 0.257 0.274 RESID 17 (L): -0.655 -0.395 ----- 1.210 -1.272 0.011 RESID 18 (R): -2.724 -0.057 ----- 1.587 0.642 -0.080 RESID 19 (E): 1.091 -0.109 ----- 0.076 0.801 -0.366 RESID 20 (Q): 2.314 -0.290 ----- 0.556 0.958 0.139 RESID 21 (A): -2.940 -0.161 ----- 0.092 0.645 0.399 RESID 22 (T): -5.141 0.074 ----- -0.362 0.717 -0.009 RESID 23 (G): 0.358 ----- ----- -0.026 ----- 0.163 RESID 24 (A): 0.568 -0.114 ----- -0.442 -1.160 0.251 RESID 25 (K): -0.840 -0.129 ----- -0.261 -0.020 -0.028 RESID 26 (D): 3.286 -0.062 ----- 0.252 -0.367 0.600 RESID 27 (T): 4.007 -0.171 ----- -0.411 -0.249 0.315 RESID 28 (K): 2.651 -0.266 ----- 1.466 -1.411 0.171 RESID 29 (P): ----- -0.047 ----- 0.030 -0.036 ----- RESID 30 (M): -5.700 -0.014 ----- 1.203 1.416 0.298 RESID 31 (G): -4.468 ----- ----- -0.376 ----- 0.947 RESID 32 (R): 0.654 -0.117 ----- -1.026 -0.432 -0.270 RESID 33 (S): 7.627 0.072 ----- -0.978 -1.018 0.654 RESID 34 (G): 0.099 ----- ----- 0.685 ----- 0.710 RESID 35 (A): -3.370 0.151 ----- -0.566 -0.155 0.330 RESID 36 (T): 1.058 -0.039 ----- 0.652 -0.276 0.084 RESID 37 (S): 0.911 -0.210 ----- 0.537 -0.096 0.088 RESID 38 (R): -1.460 -0.004 ----- 0.406 -0.597 -0.202 RESID 39 (K): 0.318 0.044 ----- -0.151 0.761 -0.217 RESID 40 (A): 2.303 -0.076 ----- 0.552 0.340 1.162 RESID 41 (L): -0.516 0.110 ----- 0.140 -0.078 0.649 RESID 42 (E): 2.078 -0.063 ----- 0.209 0.258 -0.009 RESID 43 (T): -1.160 -0.299 ----- 1.012 -0.597 0.332 RESID 44 (L): 1.822 -0.112 ----- 0.113 -0.035 0.127 RESID 45 (R): -0.985 -0.161 ----- -0.000 0.496 0.676 RESID 46 (R): -2.940 0.141 ----- -0.734 0.004 -0.490 RESID 47 (V): 1.814 -0.168 ----- -1.063 0.475 0.323 RESID 48 (G): 0.483 ----- ----- -1.029 ----- 0.625 RESID 49 (D): -0.799 -0.043 ----- -0.137 0.109 -0.679 RESID 50 (G): -1.501 ----- ----- -0.290 ----- 0.129 RESID 51 (V): -0.551 0.196 ----- 0.309 0.488 -0.588 RESID 52 (Q): -0.457 -0.188 ----- 0.878 0.906 -0.057 RESID 53 (R): -1.741 0.084 ----- 0.506 0.195 -0.495 RESID 54 (N): 1.610 -0.089 ----- -0.347 -0.028 0.368 RESID 55 (H): -2.787 0.219 ----- -1.954 -1.641 -0.366 RESID 56 (E): 0.821 -0.230 ----- 0.979 0.667 -1.212 RESID 57 (T): -0.908 -0.154 ----- 0.659 -0.498 -0.145 RESID 58 (A): 2.739 0.024 ----- 0.218 -0.236 0.653 RESID 59 (F): 1.564 0.244 ----- -1.788 -3.283 1.030 RESID 60 (Q): 0.778 0.066 ----- 0.149 0.070 -0.195 RESID 61 (G): -0.122 ----- ----- 0.090 ----- -0.009 RESID 62 (M): 2.056 -0.423 ----- 1.213 0.448 0.377 RESID 63 (L): -2.320 0.091 ----- -0.446 0.366 -0.200 RESID 64 (R): -0.799 0.013 ----- -0.352 -0.134 -0.748 RESID 65 (K): -0.970 -0.187 ----- 0.086 -0.015 -0.437 RESID 66 (L): -1.503 -0.075 ----- -0.283 0.322 0.244 RESID 67 (D): 0.727 0.274 ----- -1.064 -0.090 0.038 RESID 68 (I): -0.757 -0.081 ----- -0.257 0.793 0.125 RESID 69 (K): 0.215 0.093 ----- 0.443 0.604 0.790 RESID 70 (N): -0.631 -0.075 ----- 0.024 0.174 -0.188 RESID 71 (E): -2.962 0.068 ----- -0.663 -0.148 -0.036 RESID 72 (D): 2.122 0.077 ----- -0.286 -0.670 0.178 RESID 73 (D): 0.689 0.072 ----- -1.158 1.413 0.213 RESID 74 (V): -2.875 0.089 ----- -0.543 -0.472 0.385 RESID 75 (K): 0.036 0.250 ----- -0.835 -0.096 -0.117 RESID 76 (S): -1.151 0.229 ----- -0.951 0.017 0.173 RESID 77 (L): 0.232 0.203 ----- -0.855 0.090 -0.265 RESID 78 (S): 1.104 0.013 ----- 0.479 -0.714 0.255 RESID 79 (R): -0.344 0.105 ----- 0.245 0.624 0.043 RESID 80 (V): -3.747 0.106 ----- -1.030 0.923 -0.266 RESID 81 (M): -1.152 -0.029 ----- 0.394 1.268 -0.075 RESID 82 (I): -1.292 0.003 ----- -0.767 0.415 -0.184 RESID 83 (H): 2.780 -0.073 ----- 0.851 0.138 0.365 RESID 84 (V): -3.220 -0.010 ----- -1.369 0.326 0.006 RESID 85 (F): -1.183 0.213 ----- 0.062 3.156 0.168 RESID 86 (S): -0.635 -0.133 ----- 0.498 0.019 -0.225 RESID 87 (D): 3.214 -0.198 ----- 1.168 -2.003 0.395 RESID 88 (G): 0.685 ----- ----- 0.315 ----- -0.175 RESID 89 (V): 0.130 -0.234 ----- 0.840 -1.314 0.189 RESID 90 (T): 5.931 -0.075 ----- -0.710 0.146 -0.075 RESID 91 (N): ----- -0.056 ----- -1.042 0.707 1.078 RESID 92 (W): -2.583 0.035 ----- 1.622 0.605 1.185 RESID 93 (G): -1.692 ----- ----- 0.156 ----- -0.043 RESID 94 (R): 2.583 0.025 ----- -0.240 0.752 0.389 RESID 95 (I): -0.596 -0.431 ----- 2.142 0.427 -0.312 RESID 96 (V): -1.148 -0.075 ----- 0.159 0.326 0.418 RESID 97 (T): 5.011 -0.204 ----- 0.852 -1.214 0.339 RESID 98 (L): -0.942 -0.237 ----- 0.490 -0.649 0.118 RESID 99 (I): -0.412 -0.108 ----- 0.613 0.943 0.215 RESID 100 (S): 0.288 0.057 ----- 0.582 -0.239 0.219 RESID 101 (F): 2.169 -0.452 ----- 0.988 -1.160 0.193 RESID 102 (G): -1.105 ----- ----- 1.121 ----- -0.240 RESID 103 (A): 0.093 -0.198 ----- 0.973 -0.129 0.143 RESID 104 (F): 0.991 -0.191 ----- 0.395 0.510 0.177 RESID 105 (V): 1.355 -0.271 ----- 0.043 -0.374 0.505 RESID 106 (A): 0.690 -0.211 ----- 0.010 -0.274 0.713 RESID 107 (K): -1.454 -0.143 ----- 1.140 0.120 -0.341 RESID 108 (H): -0.113 -0.098 ----- 0.270 0.018 -0.125 RESID 109 (L): -2.474 -0.269 ----- -1.022 -1.913 0.396 RESID 110 (K): -1.172 -0.005 ----- -0.383 0.334 -0.311 RESID 111 (T): -0.031 0.033 ----- 0.283 -0.183 0.218 RESID 112 (I): -1.239 0.196 ----- -0.054 -0.530 -0.197 RESID 113 (N): 0.788 0.153 ----- -0.272 -0.753 0.004 RESID 114 (Q): 0.255 0.234 ----- -0.610 1.960 0.178 RESID 115 (E): 1.357 -0.246 ----- 0.238 -0.376 1.234 RESID 116 (S): 0.667 -0.015 ----- -0.245 -0.750 0.258 RESID 117 (S): -2.414 0.266 ----- -0.810 1.668 0.227 RESID 118 (I): 0.874 -0.125 ----- 0.801 -0.659 0.541 RESID 119 (E): 0.158 0.091 ----- 0.605 -1.730 0.428 RESID 120 (P): ----- -0.078 ----- 0.492 -1.362 ----- RESID 121 (L): 0.715 -0.037 ----- 0.903 -0.733 -0.269 RESID 122 (A): 1.407 -0.136 ----- 0.076 -0.385 0.664 RESID 123 (E): 2.426 -0.131 ----- 0.647 -0.316 0.822 RESID 124 (S): 0.031 0.108 ----- 0.035 0.249 0.446 RESID 125 (I): -2.726 -0.213 ----- 0.481 0.823 0.176 RESID 126 (T): 0.769 -0.562 ----- 1.586 -1.007 0.145 RESID 127 (D): -2.158 -0.098 ----- 0.663 0.865 0.485 RESID 128 (V): -2.449 -0.089 ----- -0.005 -0.055 -0.280 RESID 129 (L): -0.399 -0.118 ----- 0.333 0.469 0.208 RESID 130 (V): -3.697 -0.223 ----- -0.523 -0.281 0.728 RESID 131 (R): -3.782 0.235 ----- 0.020 -0.400 0.277 RESID 132 (T): -1.811 0.043 ----- 1.334 -0.179 -0.195 RESID 133 (K): -2.594 0.175 ----- -1.673 -1.612 -0.120 RESID 134 (R): -1.381 -0.108 ----- 0.170 0.108 -0.495 RESID 135 (D): -3.753 -0.105 ----- -0.125 0.241 -0.498 RESID 136 (W): 1.461 -0.435 ----- 2.635 -0.502 0.210 RESID 137 (L): -1.924 -0.415 ----- 0.108 1.472 0.012 RESID 138 (V): 0.390 -0.135 ----- 0.830 -0.250 1.038 RESID 139 (K): 1.865 -0.096 ----- 0.153 -0.186 -0.715 RESID 140 (Q): -0.104 -0.521 ----- 0.035 -2.262 -0.573 RESID 141 (R): -7.561 0.034 ----- 1.052 -2.067 0.177 RESID 142 (G): -1.074 ----- ----- -0.912 ----- 0.178 RESID 143 (W): 3.555 -0.015 ----- 1.498 -0.635 1.228 RESID 144 (D): -0.915 0.021 ----- 0.021 -0.092 0.606 RESID 145 (G): 1.452 ----- ----- 0.011 ----- -0.969 RESID 146 (F): 2.069 -1.092 ----- -1.045 -0.597 -1.046 RESID 147 (V): -0.585 -0.444 ----- 0.290 0.569 0.095 RESID 148 (E): -1.437 -0.214 ----- 0.135 0.460 0.211 RESID 149 (F): 0.086 0.136 ----- 0.165 0.083 0.406 RESID 150 (F): 1.186 0.212 ----- 0.125 0.498 -0.309 RESID 151 (H): 6.952 0.117 ----- 0.052 2.238 0.211 RESID 152 (V): 3.881 0.204 ----- -4.041 0.805 0.452 RESID 153 (E): 7.771 -0.264 ----- -0.444 -1.359 0.226 RESID 154 (D): -2.627 -0.170 ----- -0.198 1.594 -0.188 RESID 155 (L): 3.272 -0.015 ----- -1.677 1.081 0.483 RESID 156 (E): 2.468 0.066 ----- 0.224 0.815 0.184 RESID 157 (G): 0.727 ----- ----- 0.705 ----- 0.515 RESID 158 (G): -3.350 ----- ----- 0.799 ----- 0.530 RESID 159 (H): -3.796 0.310 ----- -0.253 1.533 0.415 RESID 161 (H): 5.644 -0.370 ----- ----- ----- -0.519 DATA CS_STAT_INFO N RMS: 2.425 ppm Count: 155 Average Difference: 0.089 +/- 2.431 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 172 Average Difference: 0.032 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.829 ppm Count: 158 Average Difference: -0.084 +/- 0.828 ppm DATA CS_STAT_INFO CB RMS: 0.901 ppm Count: 145 Average Difference: 0.017 +/- 0.904 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 156 Average Difference: -0.135 +/- 0.434 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.333 4.333 4.482 -0.149 RESID 2 (E): CA 56.183 56.183 55.564 0.619 RESID 2 (E): CB 30.150 30.150 30.672 -0.522 RESID 3 (D): N 122.553 122.553 120.981 1.572 RESID 3 (D): HA 4.729 4.729 4.815 -0.086 RESID 3 (D): CA 53.659 53.659 53.335 0.324 RESID 3 (D): CB 41.319 41.319 43.305 -1.986 RESID 3 (D): H 8.437 8.437 8.365 0.072 RESID 4 (E): N 125.121 125.121 124.057 1.064 RESID 4 (E): HA 4.235 4.235 4.041 0.194 RESID 4 (E): CA 58.915 58.915 59.340 -0.425 RESID 4 (E): CB 29.274 29.274 29.904 -0.630 RESID 4 (E): H 8.726 8.726 8.772 -0.046 RESID 5 (L): N 120.976 120.976 119.995 0.981 RESID 5 (L): HA 4.517 4.517 4.100 0.417 RESID 5 (L): CA 57.939 57.939 57.985 -0.046 RESID 5 (L): CB 40.917 40.917 41.823 -0.906 RESID 5 (L): H 8.381 8.381 8.669 -0.288 RESID 6 (Y): N 123.977 123.977 119.271 4.706 RESID 6 (Y): HA 3.865 3.865 4.160 -0.295 RESID 6 (Y): CA 62.721 62.721 62.005 0.716 RESID 6 (Y): CB 38.475 38.475 38.336 0.139 RESID 6 (Y): H 8.342 8.342 7.443 0.899 RESID 7 (R): N 118.301 118.301 117.555 0.746 RESID 7 (R): HA 3.828 3.828 3.983 -0.155 RESID 7 (R): CA 59.619 59.619 58.511 1.108 RESID 7 (R): CB 29.720 29.720 29.127 0.593 RESID 7 (R): H 8.452 8.452 8.139 0.313 RESID 8 (Q): N 119.421 119.421 119.874 -0.453 RESID 8 (Q): HA 3.944 3.944 3.988 -0.044 RESID 8 (Q): CA 58.827 58.827 58.842 -0.015 RESID 8 (Q): CB 28.918 28.918 28.105 0.813 RESID 8 (Q): H 8.894 8.894 8.537 0.357 RESID 9 (S): N 113.384 113.384 116.477 -3.093 RESID 9 (S): HA 4.007 4.007 3.876 0.131 RESID 9 (S): CA 62.117 62.117 62.090 0.027 RESID 9 (S): CB 63.544 63.544 63.168 0.376 RESID 9 (S): H 8.018 8.018 7.977 0.041 RESID 10 (L): N 121.112 121.112 123.853 -2.741 RESID 10 (L): HA 4.130 4.130 4.083 0.047 RESID 10 (L): CA 57.022 57.022 57.464 -0.442 RESID 10 (L): CB 41.146 41.146 41.571 -0.425 RESID 10 (L): H 8.599 8.599 8.273 0.326 RESID 11 (E): N 120.653 120.653 119.784 0.869 RESID 11 (E): HA 3.914 3.914 3.947 -0.033 RESID 11 (E): CA 59.627 59.627 59.263 0.364 RESID 11 (E): CB 29.298 29.298 29.154 0.144 RESID 11 (E): H 7.806 7.806 8.028 -0.222 RESID 12 (I): N 117.297 117.297 119.267 -1.970 RESID 12 (I): HA 3.121 3.121 3.549 -0.428 RESID 12 (I): CA 65.774 65.774 65.499 0.275 RESID 12 (I): CB 39.143 39.143 37.659 1.484 RESID 12 (I): H 7.401 7.401 7.337 0.064 RESID 13 (I): N 117.560 117.560 118.892 -1.332 RESID 13 (I): HA 3.302 3.302 3.543 -0.241 RESID 13 (I): CA 66.420 66.420 65.629 0.791 RESID 13 (I): CB 37.714 37.714 37.485 0.229 RESID 13 (I): H 8.378 8.378 8.163 0.215 RESID 14 (S): N 113.892 113.892 116.409 -2.517 RESID 14 (S): HA 3.889 3.889 3.960 -0.071 RESID 14 (S): CA 62.310 62.310 61.948 0.362 RESID 14 (S): CB 62.282 62.282 63.037 -0.755 RESID 14 (S): H 9.048 9.048 8.400 0.648 RESID 15 (R): N 118.890 118.890 120.479 -1.589 RESID 15 (R): HA 4.033 4.033 3.974 0.059 RESID 15 (R): CA 59.496 59.496 59.423 0.073 RESID 15 (R): CB 29.727 29.727 30.122 -0.395 RESID 15 (R): H 7.655 7.655 7.662 -0.007 RESID 16 (Y): N 119.757 119.757 121.989 -2.232 RESID 16 (Y): HA 4.146 4.146 4.221 -0.075 RESID 16 (Y): CA 61.265 61.265 61.464 -0.199 RESID 16 (Y): CB 38.495 38.495 38.293 0.202 RESID 16 (Y): H 8.351 8.351 7.865 0.486 RESID 17 (L): N 118.494 118.494 119.171 -0.677 RESID 17 (L): HA 3.375 3.375 3.807 -0.431 RESID 17 (L): CA 59.627 59.627 58.222 1.405 RESID 17 (L): CB 39.949 39.949 41.130 -1.181 RESID 17 (L): H 8.578 8.578 8.446 0.132 RESID 18 (R): N 115.962 115.962 118.858 -2.896 RESID 18 (R): HA 3.858 3.858 3.955 -0.097 RESID 18 (R): CA 60.233 60.233 58.764 1.469 RESID 18 (R): CB 29.993 29.993 29.551 0.442 RESID 18 (R): H 8.044 8.044 8.281 -0.237 RESID 19 (E): N 120.998 120.998 120.151 0.847 RESID 19 (E): HA 4.153 4.153 4.335 -0.181 RESID 19 (E): CA 58.857 58.857 58.803 0.054 RESID 19 (E): CB 29.661 29.661 28.988 0.673 RESID 19 (E): H 8.268 8.268 8.644 -0.376 RESID 20 (Q): N 119.903 119.903 117.838 2.065 RESID 20 (Q): HA 3.715 3.715 4.001 -0.286 RESID 20 (Q): CA 58.008 58.008 57.682 0.326 RESID 20 (Q): CB 28.666 28.666 27.894 0.772 RESID 20 (Q): H 8.193 8.193 8.009 0.184 RESID 21 (A): N 117.771 117.771 119.881 -2.110 RESID 21 (A): HA 3.985 3.985 4.100 -0.115 RESID 21 (A): CA 54.397 54.397 54.334 0.063 RESID 21 (A): CB 20.022 20.022 19.072 0.950 RESID 21 (A): H 7.883 7.883 7.501 0.382 RESID 22 (T): N 103.721 103.721 107.589 -3.868 RESID 22 (T): HA 4.279 4.279 4.231 0.048 RESID 22 (T): CA 62.357 62.357 63.000 -0.643 RESID 22 (T): CB 71.071 71.071 70.293 0.778 RESID 22 (T): H 8.024 8.024 7.874 0.150 RESID 23 (G): N 111.610 111.610 111.000 0.610 RESID 23 (G): CA 45.574 45.574 45.102 0.472 RESID 23 (G): H 8.155 8.155 8.152 0.003 RESID 24 (A): N 123.004 123.004 122.832 0.172 RESID 24 (A): HA 4.526 4.526 4.667 -0.141 RESID 24 (A): CA 50.763 50.763 51.649 -0.886 RESID 24 (A): CB 20.186 20.186 21.073 -0.887 RESID 24 (A): H 7.763 7.763 7.532 0.231 RESID 25 (K): N 121.392 121.392 123.055 -1.663 RESID 25 (K): HA 4.181 4.181 4.512 -0.331 RESID 25 (K): CA 55.729 55.729 55.291 0.438 RESID 25 (K): CB 33.175 33.175 33.499 -0.324 RESID 25 (K): H 8.349 8.349 8.192 0.157 RESID 26 (D): N 124.433 124.433 120.747 3.686 RESID 26 (D): HA 4.618 4.618 4.694 -0.076 RESID 26 (D): CA 53.735 53.735 53.337 0.398 RESID 26 (D): CB 41.402 41.402 42.132 -0.730 RESID 26 (D): H 8.803 8.803 8.291 0.512 RESID 27 (T): N 116.332 116.332 112.962 3.370 RESID 27 (T): HA 4.249 4.249 4.456 -0.207 RESID 27 (T): CA 61.268 61.268 61.618 -0.350 RESID 27 (T): CB 68.993 68.993 69.352 -0.359 RESID 27 (T): H 8.363 8.363 8.325 0.038 RESID 28 (K): N 125.551 125.551 123.490 2.061 RESID 28 (K): HA 4.437 4.437 4.438 -0.001 RESID 28 (K): CA 55.188 55.188 55.121 0.067 RESID 28 (K): CB 31.409 31.409 31.751 -0.342 RESID 28 (K): H 8.346 8.346 7.930 0.416 RESID 29 (P): HA 4.392 4.392 4.305 0.087 RESID 29 (P): CA 63.164 63.164 63.701 -0.537 RESID 29 (P): CB 31.904 31.904 31.859 0.045 RESID 30 (M): N 121.136 121.136 123.804 -2.668 RESID 30 (M): HA 4.381 4.381 4.345 0.036 RESID 30 (M): CA 55.229 55.229 54.757 0.472 RESID 30 (M): CB 33.819 33.819 33.485 0.334 RESID 30 (M): H 8.585 8.585 8.265 0.320 RESID 31 (G): N 109.849 109.849 113.048 -3.199 RESID 31 (G): CA 44.983 44.983 46.755 -1.772 RESID 31 (G): H 8.930 8.930 8.541 0.389 RESID 32 (R): N 121.001 121.001 120.514 0.487 RESID 32 (R): HA 4.239 4.239 4.378 -0.139 RESID 32 (R): CA 56.755 56.755 55.861 0.895 RESID 32 (R): CB 30.110 30.110 30.029 0.081 RESID 32 (R): H 8.447 8.447 8.266 0.181 RESID 33 (S): N 119.991 119.991 115.135 4.856 RESID 33 (S): HA 4.386 4.386 4.572 -0.186 RESID 33 (S): CA 58.502 58.502 58.047 0.455 RESID 33 (S): CB 62.609 62.609 64.078 -1.469 RESID 33 (S): H 8.667 8.667 7.964 0.703 RESID 34 (G): N 108.582 108.582 108.730 -0.148 RESID 34 (G): CA 46.637 46.637 45.657 0.980 RESID 34 (G): H 8.216 8.216 8.464 -0.248 RESID 35 (A): N 123.445 123.445 124.235 -0.790 RESID 35 (A): HA 4.193 4.193 4.200 -0.007 RESID 35 (A): CA 54.770 54.770 55.233 -0.464 RESID 35 (A): CB 18.437 18.437 18.430 0.007 RESID 35 (A): H 8.506 8.506 8.480 0.026 RESID 36 (T): N 115.716 115.716 115.119 0.597 RESID 36 (T): HA 3.919 3.919 3.968 -0.049 RESID 36 (T): CA 67.249 67.249 66.872 0.377 RESID 36 (T): CB 68.225 68.225 68.600 -0.375 RESID 36 (T): H 8.262 8.262 8.382 -0.120 RESID 37 (S): N 117.911 117.911 117.087 0.824 RESID 37 (S): HA 3.869 3.869 3.985 -0.116 RESID 37 (S): CA 62.333 62.333 60.868 1.465 RESID 37 (S): CB 62.333 62.333 62.577 -0.244 RESID 37 (S): H 8.389 8.389 8.144 0.245 RESID 38 (R): N 120.924 120.924 123.116 -2.192 RESID 38 (R): HA 3.901 3.901 4.069 -0.168 RESID 38 (R): CA 59.923 59.923 58.949 0.974 RESID 38 (R): CB 29.759 29.759 30.388 -0.629 RESID 38 (R): H 8.278 8.278 7.828 0.450 RESID 39 (K): N 119.172 119.172 118.932 0.240 RESID 39 (K): HA 4.151 4.151 4.121 0.030 RESID 39 (K): CA 59.086 59.086 59.184 -0.098 RESID 39 (K): CB 32.807 32.807 31.981 0.826 RESID 39 (K): H 7.930 7.930 8.360 -0.430 RESID 40 (A): N 125.586 125.586 123.960 1.626 RESID 40 (A): HA 4.175 4.175 4.295 -0.120 RESID 40 (A): CA 55.633 55.633 55.166 0.467 RESID 40 (A): CB 18.675 18.675 18.418 0.257 RESID 40 (A): H 9.192 9.192 8.125 1.067 RESID 41 (L): N 120.080 120.080 120.130 -0.050 RESID 41 (L): HA 3.930 3.930 3.897 0.034 RESID 41 (L): CA 58.169 58.169 58.089 0.080 RESID 41 (L): CB 41.683 41.683 41.570 0.113 RESID 41 (L): H 8.209 8.209 7.683 0.526 RESID 42 (E): N 117.875 117.875 118.477 -0.602 RESID 42 (E): HA 3.977 3.977 4.027 -0.050 RESID 42 (E): CA 59.335 59.335 59.397 -0.062 RESID 42 (E): CB 29.176 29.176 29.270 -0.094 RESID 42 (E): H 8.197 8.197 8.704 -0.507 RESID 43 (T): N 116.912 116.912 117.310 -0.398 RESID 43 (T): HA 3.793 3.793 4.051 -0.258 RESID 43 (T): CA 67.517 67.517 67.156 0.361 RESID 43 (T): CB 68.089 68.089 68.695 -0.606 RESID 43 (T): H 8.183 8.183 8.029 0.154 RESID 44 (L): N 123.099 123.099 121.866 1.233 RESID 44 (L): HA 3.699 3.699 3.969 -0.270 RESID 44 (L): CA 58.261 58.261 58.245 0.016 RESID 44 (L): CB 40.988 40.988 41.459 -0.471 RESID 44 (L): H 8.509 8.509 8.550 -0.041 RESID 45 (R): N 116.885 116.885 116.786 0.099 RESID 45 (R): HA 4.125 4.125 4.428 -0.303 RESID 45 (R): CA 59.617 59.617 58.774 0.843 RESID 45 (R): CB 30.423 30.423 29.735 0.688 RESID 45 (R): H 8.398 8.398 8.152 0.246 RESID 46 (R): N 117.297 117.297 121.299 -4.002 RESID 46 (R): HA 4.229 4.229 4.132 0.097 RESID 46 (R): CA 58.427 58.427 58.776 -0.349 RESID 46 (R): CB 30.408 30.408 29.869 0.539 RESID 46 (R): H 7.421 7.421 7.720 -0.299 RESID 47 (V): N 114.304 114.304 112.895 1.409 RESID 47 (V): HA 4.094 4.094 4.111 -0.017 RESID 47 (V): CA 63.242 63.242 64.233 -0.991 RESID 47 (V): CB 32.378 32.378 31.533 0.845 RESID 47 (V): H 8.515 8.515 8.063 0.452 RESID 48 (G): N 110.132 110.132 109.573 0.559 RESID 48 (G): CA 46.588 46.588 47.690 -1.102 RESID 48 (G): H 8.890 8.890 8.680 0.210 RESID 49 (D): N 121.292 121.292 122.623 -1.331 RESID 49 (D): HA 4.456 4.456 4.368 0.088 RESID 49 (D): CA 57.787 57.787 58.001 -0.214 RESID 49 (D): CB 40.912 40.912 40.697 0.215 RESID 49 (D): H 7.392 7.392 8.028 -0.636 RESID 50 (G): N 106.682 106.682 107.455 -0.773 RESID 50 (G): CA 46.932 46.932 47.311 -0.379 RESID 50 (G): H 8.132 8.132 7.970 0.162 RESID 51 (V): N 121.747 121.747 122.767 -1.020 RESID 51 (V): HA 3.944 3.944 3.732 0.212 RESID 51 (V): CA 66.355 66.355 66.428 -0.073 RESID 51 (V): CB 31.594 31.594 31.571 0.023 RESID 51 (V): H 7.476 7.476 8.069 -0.593 RESID 52 (Q): N 118.494 118.494 118.618 -0.124 RESID 52 (Q): HA 3.913 3.913 4.097 -0.184 RESID 52 (Q): CA 60.391 60.391 59.171 1.220 RESID 52 (Q): CB 29.682 29.682 28.575 1.107 RESID 52 (Q): H 8.439 8.439 8.555 -0.115 RESID 53 (R): N 116.807 116.807 118.726 -1.919 RESID 53 (R): HA 4.163 4.163 4.146 0.017 RESID 53 (R): CA 59.086 59.086 58.430 0.656 RESID 53 (R): CB 30.009 30.009 29.798 0.211 RESID 53 (R): H 7.873 7.873 8.113 -0.240 RESID 54 (N): N 116.356 116.356 117.132 -0.776 RESID 54 (N): HA 4.448 4.448 4.716 -0.268 RESID 54 (N): CA 54.694 54.694 55.301 -0.607 RESID 54 (N): CB 38.302 38.302 38.959 -0.657 RESID 54 (N): H 8.123 8.123 7.724 0.399 RESID 55 (H): N 114.809 114.809 118.512 -3.703 RESID 55 (H): HA 4.504 4.504 4.160 0.344 RESID 55 (H): CA 55.949 55.949 58.338 -2.389 RESID 55 (H): CB 28.341 28.341 29.947 -1.606 RESID 55 (H): H 7.558 7.558 8.705 -1.147 RESID 56 (E): N 121.943 121.943 120.353 1.590 RESID 56 (E): HA 3.640 3.640 3.687 -0.047 RESID 56 (E): CA 61.360 61.360 59.927 1.433 RESID 56 (E): CB 30.006 30.006 29.210 0.796 RESID 56 (E): H 7.071 7.071 7.848 -0.777 RESID 57 (T): N 112.827 112.827 113.667 -0.840 RESID 57 (T): HA 3.984 3.984 4.053 -0.069 RESID 57 (T): CA 66.247 66.247 65.528 0.719 RESID 57 (T): CB 68.002 68.002 68.513 -0.511 RESID 57 (T): H 8.324 8.324 8.158 0.166 RESID 58 (A): N 126.520 126.520 123.567 2.953 RESID 58 (A): HA 4.147 4.147 4.076 0.071 RESID 58 (A): CA 54.707 54.707 54.499 0.208 RESID 58 (A): CB 17.734 17.734 17.988 -0.254 RESID 58 (A): H 7.910 7.910 7.158 0.752 RESID 59 (F): N 119.326 119.326 117.974 1.352 RESID 59 (F): HA 4.518 4.518 4.126 0.392 RESID 59 (F): CA 56.946 56.946 59.366 -2.420 RESID 59 (F): CB 34.583 34.583 37.759 -3.176 RESID 59 (F): H 9.017 9.017 8.106 0.911 RESID 60 (Q): N 119.670 119.670 118.638 1.032 RESID 60 (Q): HA 4.232 4.232 4.178 0.054 RESID 60 (Q): CA 59.359 59.359 59.492 -0.133 RESID 60 (Q): CB 28.009 28.009 27.983 0.026 RESID 60 (Q): H 8.678 8.678 8.745 -0.067 RESID 61 (G): N 106.140 106.140 105.291 0.849 RESID 61 (G): CA 47.085 47.085 46.752 0.334 RESID 61 (G): H 7.975 7.975 7.847 0.128 RESID 62 (M): N 120.973 120.973 118.729 2.244 RESID 62 (M): HA 4.080 4.080 4.518 -0.438 RESID 62 (M): CA 58.752 58.752 57.172 1.579 RESID 62 (M): CB 33.824 33.824 33.282 0.542 RESID 62 (M): H 8.007 8.007 7.593 0.414 RESID 63 (L): N 119.043 119.043 122.837 -3.794 RESID 63 (L): HA 4.139 4.139 4.088 0.051 RESID 63 (L): CA 57.645 57.645 57.707 -0.062 RESID 63 (L): CB 42.173 42.173 41.701 0.472 RESID 63 (L): H 8.394 8.394 8.876 -0.482 RESID 64 (R): N 117.294 117.294 116.660 0.634 RESID 64 (R): HA 4.090 4.090 4.157 -0.067 RESID 64 (R): CA 58.551 58.551 58.151 0.400 RESID 64 (R): CB 29.772 29.772 30.229 -0.457 RESID 64 (R): H 7.912 7.912 7.918 -0.006 RESID 65 (K): N 116.840 116.840 116.865 -0.025 RESID 65 (K): HA 4.165 4.165 4.450 -0.285 RESID 65 (K): CA 57.175 57.175 56.672 0.502 RESID 65 (K): CB 32.299 32.299 32.414 -0.115 RESID 65 (K): H 7.506 7.506 7.677 -0.171 RESID 66 (L): N 119.257 119.257 119.587 -0.330 RESID 66 (L): HA 4.232 4.232 4.428 -0.196 RESID 66 (L): CA 55.442 55.442 55.350 0.092 RESID 66 (L): CB 43.042 43.042 43.462 -0.419 RESID 66 (L): H 7.736 7.736 7.514 0.222 RESID 67 (D): N 119.743 119.743 118.461 1.282 RESID 67 (D): HA 4.457 4.457 4.332 0.125 RESID 67 (D): CA 53.850 53.850 55.094 -1.244 RESID 67 (D): CB 40.195 40.195 40.109 0.086 RESID 67 (D): H 8.068 8.068 7.904 0.164 RESID 68 (I): N 120.055 120.055 120.778 -0.723 RESID 68 (I): HA 3.870 3.870 3.954 -0.084 RESID 68 (I): CA 61.524 61.524 61.716 -0.192 RESID 68 (I): CB 37.986 37.986 36.784 1.202 RESID 68 (I): H 8.275 8.275 8.409 -0.134 RESID 69 (K): N 126.186 126.186 125.864 0.322 RESID 69 (K): HA 4.481 4.481 4.354 0.127 RESID 69 (K): CA 56.304 56.304 55.845 0.459 RESID 69 (K): CB 34.136 34.136 33.451 0.685 RESID 69 (K): H 9.722 9.722 8.764 0.958 RESID 70 (N): N 115.056 115.056 115.193 -0.137 RESID 70 (N): HA 4.700 4.700 4.750 -0.050 RESID 70 (N): CA 51.977 51.977 52.123 -0.146 RESID 70 (N): CB 39.474 39.474 39.088 0.386 RESID 70 (N): H 7.959 7.959 8.115 -0.156 RESID 71 (E): N 118.214 118.214 121.083 -2.869 RESID 71 (E): HA 3.967 3.967 3.853 0.114 RESID 71 (E): CA 59.354 59.354 60.085 -0.731 RESID 71 (E): CB 29.520 29.520 29.604 -0.084 RESID 71 (E): H 8.831 8.831 8.905 -0.074 RESID 72 (D): N 120.319 120.319 117.764 2.555 RESID 72 (D): HA 4.422 4.422 4.336 0.086 RESID 72 (D): CA 57.036 57.036 57.422 -0.386 RESID 72 (D): CB 39.945 39.945 40.613 -0.668 RESID 72 (D): H 8.167 8.167 8.038 0.129 RESID 73 (D): N 119.793 119.793 118.937 0.856 RESID 73 (D): HA 4.521 4.521 4.490 0.031 RESID 73 (D): CA 56.337 56.337 57.124 -0.787 RESID 73 (D): CB 41.927 41.927 40.760 1.167 RESID 73 (D): H 8.153 8.153 8.095 0.058 RESID 74 (V): N 117.572 117.572 121.011 -3.439 RESID 74 (V): HA 3.714 3.714 3.618 0.096 RESID 74 (V): CA 65.498 65.498 66.607 -1.109 RESID 74 (V): CB 31.077 31.077 31.494 -0.417 RESID 74 (V): H 7.629 7.629 7.404 0.225 RESID 75 (K): N 119.403 119.403 119.090 0.313 RESID 75 (K): HA 4.154 4.154 3.993 0.161 RESID 75 (K): CA 59.034 59.034 59.743 -0.709 RESID 75 (K): CB 31.909 31.909 31.946 -0.037 RESID 75 (K): H 7.961 7.961 8.045 -0.084 RESID 76 (S): N 114.355 114.355 115.992 -1.637 RESID 76 (S): HA 4.453 4.453 4.255 0.198 RESID 76 (S): CA 60.061 60.061 61.131 -1.070 RESID 76 (S): CB 63.023 63.023 63.021 0.002 RESID 76 (S): H 7.919 7.919 7.652 0.267 RESID 77 (L): N 121.954 121.954 121.755 0.199 RESID 77 (L): HA 4.230 4.230 4.057 0.173 RESID 77 (L): CA 56.764 56.764 57.590 -0.827 RESID 77 (L): CB 41.695 41.695 41.688 0.007 RESID 77 (L): H 7.883 7.883 8.231 -0.348 RESID 78 (S): N 115.268 115.268 114.502 0.766 RESID 78 (S): HA 3.962 3.962 4.042 -0.080 RESID 78 (S): CA 62.337 62.337 62.027 0.310 RESID 78 (S): CB 62.218 62.218 63.028 -0.810 RESID 78 (S): H 8.185 8.185 8.125 0.060 RESID 79 (R): N 119.021 119.021 120.255 -1.234 RESID 79 (R): HA 4.090 4.090 3.958 0.132 RESID 79 (R): CA 58.849 58.849 58.832 0.017 RESID 79 (R): CB 29.930 29.930 29.544 0.386 RESID 79 (R): H 7.684 7.684 7.668 0.016 RESID 80 (V): N 116.979 116.979 120.178 -3.199 RESID 80 (V): HA 3.953 3.953 3.972 -0.019 RESID 80 (V): CA 64.228 64.228 66.258 -2.030 RESID 80 (V): CB 32.210 32.210 31.759 0.452 RESID 80 (V): H 7.479 7.479 7.348 0.131 RESID 81 (M): N 117.822 117.822 118.298 -0.476 RESID 81 (M): HA 4.053 4.053 4.030 0.023 RESID 81 (M): CA 58.322 58.322 57.431 0.891 RESID 81 (M): CB 32.555 32.555 31.394 1.161 RESID 81 (M): H 8.104 8.104 8.240 -0.136 RESID 82 (I): N 116.348 116.348 118.662 -2.314 RESID 82 (I): HA 3.815 3.815 3.769 0.046 RESID 82 (I): CA 63.653 63.653 64.666 -1.013 RESID 82 (I): CB 37.879 37.879 37.418 0.461 RESID 82 (I): H 7.789 7.789 8.247 -0.458 RESID 83 (H): N 118.994 118.994 117.244 1.750 RESID 83 (H): HA 4.409 4.409 4.429 -0.020 RESID 83 (H): CA 58.245 58.245 58.911 -0.666 RESID 83 (H): CB 29.735 29.735 29.567 0.169 RESID 83 (H): H 7.543 7.543 7.475 0.068 RESID 84 (V): N 117.112 117.112 120.266 -3.154 RESID 84 (V): HA 3.631 3.631 3.697 -0.066 RESID 84 (V): CA 64.628 64.628 66.163 -1.535 RESID 84 (V): CB 31.904 31.904 31.616 0.288 RESID 84 (V): H 7.713 7.713 7.649 0.064 RESID 85 (F): N 115.531 115.531 114.987 0.544 RESID 85 (F): HA 4.733 4.733 4.601 0.132 RESID 85 (F): CA 57.326 57.326 56.204 1.122 RESID 85 (F): CB 39.507 39.507 36.855 2.651 RESID 85 (F): H 7.743 7.743 7.271 0.472 RESID 86 (S): N 114.812 114.812 115.447 -0.635 RESID 86 (S): HA 4.275 4.275 4.415 -0.140 RESID 86 (S): CA 59.832 59.832 59.656 0.176 RESID 86 (S): CB 63.482 63.482 63.707 -0.225 RESID 86 (S): H 7.634 7.634 7.531 0.103 RESID 87 (D): N 120.986 120.986 122.042 -1.056 RESID 87 (D): HA 4.491 4.491 4.754 -0.263 RESID 87 (D): CA 54.032 54.032 54.328 -0.296 RESID 87 (D): CB 40.411 40.411 42.374 -1.963 RESID 87 (D): H 8.043 8.043 7.454 0.589 RESID 88 (G): N 108.171 108.171 111.302 -3.131 RESID 88 (G): CA 44.981 44.981 44.825 0.156 RESID 88 (G): H 8.163 8.163 8.536 -0.373 RESID 89 (V): N 121.716 121.716 116.541 5.175 RESID 89 (V): HA 3.879 3.879 4.379 -0.500 RESID 89 (V): CA 62.471 62.471 58.460 4.011 RESID 89 (V): CB 32.418 32.418 34.415 -1.997 RESID 89 (V): H 7.886 7.886 7.359 0.527 RESID 90 (T): N 121.669 121.669 113.671 7.998 RESID 90 (T): HA 3.657 3.657 3.941 -0.284 RESID 90 (T): CA 62.473 62.473 61.854 0.619 RESID 90 (T): CB 68.528 68.528 67.808 0.720 RESID 90 (T): H 8.201 8.201 8.385 -0.184 RESID 91 (N): HA 4.162 4.162 4.858 -0.696 RESID 91 (N): CA 51.748 51.748 51.360 0.388 RESID 91 (N): CB 39.645 39.645 39.852 -0.207 RESID 91 (N): H 8.826 8.826 7.555 1.271 RESID 92 (W): N 118.437 118.437 124.592 -6.155 RESID 92 (W): HA 4.739 4.739 4.357 0.382 RESID 92 (W): CA 60.233 60.233 59.026 1.206 RESID 92 (W): CB 30.167 30.167 29.060 1.107 RESID 92 (W): H 8.942 8.942 8.202 0.740 RESID 93 (G): N 108.154 108.154 109.273 -1.119 RESID 93 (G): CA 47.544 47.544 47.033 0.511 RESID 93 (G): H 8.697 8.697 8.721 -0.024 RESID 94 (R): N 122.547 122.547 121.257 1.290 RESID 94 (R): HA 4.072 4.072 4.187 -0.115 RESID 94 (R): CA 58.556 58.556 58.179 0.377 RESID 94 (R): CB 30.201 30.201 29.562 0.638 RESID 94 (R): H 8.353 8.353 8.001 0.352 RESID 95 (I): N 120.130 120.130 119.971 0.159 RESID 95 (I): HA 3.708 3.708 4.053 -0.345 RESID 95 (I): CA 65.511 65.511 63.600 1.911 RESID 95 (I): CB 37.486 37.486 36.772 0.714 RESID 95 (I): H 7.545 7.545 7.727 -0.182 RESID 96 (V): N 119.403 119.403 120.489 -1.086 RESID 96 (V): HA 3.723 3.723 3.634 0.089 RESID 96 (V): CA 67.249 67.249 67.484 -0.235 RESID 96 (V): CB 31.001 31.001 31.161 -0.160 RESID 96 (V): H 8.990 8.990 7.998 0.992 RESID 97 (T): N 122.016 122.016 117.220 4.796 RESID 97 (T): HA 3.784 3.784 4.043 -0.259 RESID 97 (T): CA 68.159 68.159 67.134 1.025 RESID 97 (T): CB 67.212 67.212 68.744 -1.532 RESID 97 (T): H 8.605 8.605 8.185 0.420 RESID 98 (L): N 122.476 122.476 123.521 -1.045 RESID 98 (L): HA 3.805 3.805 4.045 -0.240 RESID 98 (L): CA 58.818 58.818 58.397 0.421 RESID 98 (L): CB 41.158 41.158 41.827 -0.669 RESID 98 (L): H 7.769 7.769 7.918 -0.149 RESID 99 (I): N 117.997 117.997 117.633 0.364 RESID 99 (I): HA 3.509 3.509 3.712 -0.203 RESID 99 (I): CA 66.261 66.261 65.629 0.632 RESID 99 (I): CB 38.350 38.350 37.571 0.779 RESID 99 (I): H 8.175 8.175 8.163 0.012 RESID 100 (S): N 116.934 116.934 117.708 -0.774 RESID 100 (S): HA 4.447 4.447 4.541 -0.094 RESID 100 (S): CA 63.290 63.290 62.024 1.266 RESID 100 (S): CB 62.867 62.867 63.509 -0.642 RESID 100 (S): H 8.989 8.989 8.739 0.250 RESID 101 (F): N 124.640 124.640 124.062 0.578 RESID 101 (F): HA 3.420 3.420 4.003 -0.583 RESID 101 (F): CA 60.499 60.499 59.750 0.749 RESID 101 (F): CB 37.333 37.333 38.368 -1.035 RESID 101 (F): H 8.513 8.513 8.509 0.004 RESID 102 (G): N 106.116 106.116 107.099 -0.983 RESID 102 (G): CA 48.166 48.166 47.041 1.125 RESID 102 (G): H 8.111 8.111 8.257 -0.146 RESID 103 (A): N 124.560 124.560 124.900 -0.340 RESID 103 (A): HA 3.780 3.780 3.982 -0.202 RESID 103 (A): CA 55.646 55.646 54.514 1.132 RESID 103 (A): CB 18.476 18.476 18.308 0.168 RESID 103 (A): H 8.437 8.437 8.102 0.335 RESID 104 (F): N 120.981 120.981 120.004 0.977 RESID 104 (F): HA 3.989 3.989 4.140 -0.151 RESID 104 (F): CA 62.258 62.258 61.502 0.756 RESID 104 (F): CB 39.949 39.949 39.297 0.652 RESID 104 (F): H 8.213 8.213 8.147 0.066 RESID 105 (V): N 120.473 120.473 119.262 1.211 RESID 105 (V): HA 3.236 3.236 3.284 -0.048 RESID 105 (V): CA 66.348 66.348 66.294 0.054 RESID 105 (V): CB 30.720 30.720 30.986 -0.266 RESID 105 (V): H 8.513 8.513 8.087 0.426 RESID 106 (A): N 123.948 123.948 123.398 0.550 RESID 106 (A): HA 3.660 3.660 3.810 -0.150 RESID 106 (A): CA 55.607 55.607 55.662 -0.055 RESID 106 (A): CB 18.003 18.003 18.195 -0.192 RESID 106 (A): H 8.807 8.807 8.215 0.592 RESID 107 (K): N 115.836 115.836 117.311 -1.475 RESID 107 (K): HA 3.733 3.733 3.875 -0.142 RESID 107 (K): CA 60.462 60.462 59.156 1.306 RESID 107 (K): CB 31.907 31.907 31.859 0.048 RESID 107 (K): H 7.934 7.934 7.700 0.234 RESID 108 (H): N 120.459 120.459 120.097 0.362 RESID 108 (H): HA 4.212 4.212 4.270 -0.058 RESID 108 (H): CA 59.623 59.623 59.572 0.051 RESID 108 (H): CB 29.838 29.838 29.648 0.190 RESID 108 (H): H 7.254 7.254 7.340 -0.086 RESID 109 (L): N 118.336 118.336 120.601 -2.265 RESID 109 (L): HA 3.640 3.640 3.868 -0.228 RESID 109 (L): CA 56.945 56.945 57.925 -0.980 RESID 109 (L): CB 39.709 39.709 41.655 -1.946 RESID 109 (L): H 8.709 8.709 8.370 0.339 RESID 110 (K): N 118.036 118.036 119.128 -1.092 RESID 110 (K): HA 3.944 3.944 3.903 0.041 RESID 110 (K): CA 58.967 58.967 59.659 -0.692 RESID 110 (K): CB 32.220 32.220 32.226 -0.006 RESID 110 (K): H 7.752 7.752 8.230 -0.478 RESID 111 (T): N 115.985 115.985 115.825 0.160 RESID 111 (T): HA 3.990 3.990 4.037 -0.047 RESID 111 (T): CA 65.921 65.921 66.140 -0.219 RESID 111 (T): CB 68.611 68.611 68.841 -0.230 RESID 111 (T): H 7.832 7.832 7.916 -0.084 RESID 112 (I): N 112.606 112.606 115.078 -2.472 RESID 112 (I): HA 4.454 4.454 4.254 0.200 RESID 112 (I): CA 60.922 60.922 61.064 -0.142 RESID 112 (I): CB 36.813 36.813 37.192 -0.379 RESID 112 (I): H 7.262 7.262 7.411 -0.149 RESID 113 (N): N 116.297 116.297 115.052 1.245 RESID 113 (N): HA 4.576 4.576 4.402 0.174 RESID 113 (N): CA 54.653 54.653 54.975 -0.322 RESID 113 (N): CB 36.497 36.497 36.765 -0.268 RESID 113 (N): H 7.816 7.816 7.775 0.041 RESID 114 (Q): N 117.958 117.958 117.749 0.209 RESID 114 (Q): HA 4.739 4.739 4.457 0.282 RESID 114 (Q): CA 54.079 54.079 54.504 -0.425 RESID 114 (Q): CB 28.840 28.840 27.629 1.211 RESID 114 (Q): H 8.522 8.522 8.398 0.124 RESID 115 (E): N 120.597 120.597 122.028 -1.431 RESID 115 (E): HA 3.646 3.646 3.932 -0.286 RESID 115 (E): CA 59.569 59.569 59.847 -0.278 RESID 115 (E): CB 29.061 29.061 29.228 -0.167 RESID 115 (E): H 8.881 8.881 8.595 0.286 RESID 116 (S): N 115.352 115.352 113.018 2.334 RESID 116 (S): HA 4.250 4.250 4.405 -0.155 RESID 116 (S): CA 60.593 60.593 61.120 -0.527 RESID 116 (S): CB 62.231 62.231 62.804 -0.573 RESID 116 (S): H 8.702 8.702 8.648 0.054 RESID 117 (S): N 116.944 116.944 116.597 0.347 RESID 117 (S): HA 4.461 4.461 4.407 0.054 RESID 117 (S): CA 60.219 60.219 60.557 -0.338 RESID 117 (S): CB 64.116 64.116 63.445 0.671 RESID 117 (S): H 7.963 7.963 7.935 0.028 RESID 118 (I): N 122.505 122.505 122.271 0.234 RESID 118 (I): HA 3.419 3.419 3.582 -0.163 RESID 118 (I): CA 66.227 66.227 65.434 0.793 RESID 118 (I): CB 36.723 36.723 37.407 -0.684 RESID 118 (I): H 7.945 7.945 7.633 0.312 RESID 119 (E): N 119.604 119.604 119.801 -0.197 RESID 119 (E): HA 4.244 4.244 4.069 0.175 RESID 119 (E): CA 61.540 61.540 61.344 0.195 RESID 119 (E): CB 26.092 26.092 27.628 -1.536 RESID 119 (E): H 8.244 8.244 8.052 0.192 RESID 120 (P): HA 4.446 4.446 4.489 -0.043 RESID 120 (P): CA 65.583 65.583 65.219 0.364 RESID 120 (P): CB 30.167 30.167 31.568 -1.401 RESID 121 (L): N 120.974 120.974 120.715 0.259 RESID 121 (L): HA 3.990 3.990 4.027 -0.037 RESID 121 (L): CA 58.436 58.436 57.731 0.705 RESID 121 (L): CB 40.988 40.988 41.669 -0.681 RESID 121 (L): H 7.587 7.587 7.794 -0.207 RESID 122 (A): N 121.982 121.982 120.947 1.035 RESID 122 (A): HA 3.743 3.743 3.881 -0.138 RESID 122 (A): CA 55.233 55.233 55.318 -0.085 RESID 122 (A): CB 17.687 17.687 18.079 -0.392 RESID 122 (A): H 8.593 8.593 8.429 0.164 RESID 123 (E): N 120.516 120.516 117.842 2.674 RESID 123 (E): HA 3.862 3.862 3.953 -0.091 RESID 123 (E): CA 59.995 59.995 59.240 0.755 RESID 123 (E): CB 29.298 29.298 29.574 -0.276 RESID 123 (E): H 8.568 8.568 7.931 0.637 RESID 124 (S): N 116.054 116.054 116.359 -0.305 RESID 124 (S): HA 4.367 4.367 4.256 0.111 RESID 124 (S): CA 62.240 62.240 62.240 -0.000 RESID 124 (S): CB 63.074 63.074 62.634 0.440 RESID 124 (S): H 8.282 8.282 8.206 0.076 RESID 125 (I): N 120.575 120.575 121.714 -1.139 RESID 125 (I): HA 3.627 3.627 3.791 -0.164 RESID 125 (I): CA 64.655 64.655 64.456 0.199 RESID 125 (I): CB 37.413 37.413 36.912 0.501 RESID 125 (I): H 8.343 8.343 8.569 -0.226 RESID 126 (T): N 116.459 116.459 115.457 1.002 RESID 126 (T): HA 3.482 3.482 3.969 -0.487 RESID 126 (T): CA 68.679 68.679 67.495 1.185 RESID 126 (T): CB 67.075 67.075 68.085 -1.010 RESID 126 (T): H 8.056 8.056 7.822 0.234 RESID 127 (D): N 120.236 120.236 122.214 -1.978 RESID 127 (D): HA 4.481 4.481 4.711 -0.230 RESID 127 (D): CA 58.322 58.322 57.972 0.350 RESID 127 (D): CB 41.822 41.822 41.247 0.575 RESID 127 (D): H 8.813 8.813 8.311 0.502 RESID 128 (V): N 116.904 116.904 119.737 -2.833 RESID 128 (V): HA 3.677 3.677 3.792 -0.115 RESID 128 (V): CA 66.346 66.346 66.102 0.244 RESID 128 (V): CB 31.351 31.351 31.312 0.039 RESID 128 (V): H 7.949 7.949 8.316 -0.367 RESID 129 (L): N 121.043 121.043 121.264 -0.221 RESID 129 (L): HA 3.819 3.819 3.953 -0.134 RESID 129 (L): CA 58.742 58.742 58.307 0.435 RESID 129 (L): CB 42.370 42.370 41.937 0.433 RESID 129 (L): H 8.198 8.198 7.933 0.265 RESID 130 (V): N 114.370 114.370 117.133 -2.763 RESID 130 (V): HA 3.525 3.525 3.735 -0.210 RESID 130 (V): CA 66.004 66.004 65.292 0.712 RESID 130 (V): CB 31.320 31.320 31.122 0.198 RESID 130 (V): H 8.858 8.858 8.364 0.494 RESID 131 (R): N 115.890 115.890 118.723 -2.833 RESID 131 (R): HA 4.284 4.284 4.119 0.165 RESID 131 (R): CA 59.255 59.255 58.832 0.423 RESID 131 (R): CB 30.009 30.009 29.942 0.067 RESID 131 (R): H 8.619 8.619 8.434 0.185 RESID 132 (T): N 106.654 106.654 109.125 -2.471 RESID 132 (T): HA 4.464 4.464 4.392 0.072 RESID 132 (T): CA 64.081 64.081 63.002 1.079 RESID 132 (T): CB 69.870 69.870 70.161 -0.291 RESID 132 (T): H 7.530 7.530 7.579 -0.049 RESID 133 (K): N 117.426 117.426 120.519 -3.093 RESID 133 (K): HA 5.029 5.029 4.715 0.314 RESID 133 (K): CA 53.009 53.009 54.892 -1.883 RESID 133 (K): CB 31.044 31.044 32.134 -1.090 RESID 133 (K): H 7.691 7.691 7.893 -0.202 RESID 134 (R): N 120.904 120.904 121.251 -0.347 RESID 134 (R): HA 3.679 3.679 3.823 -0.144 RESID 134 (R): CA 61.456 61.456 60.838 0.618 RESID 134 (R): CB 30.261 30.261 29.975 0.286 RESID 134 (R): H 7.341 7.341 7.643 -0.302 RESID 135 (D): N 114.262 114.262 117.914 -3.652 RESID 135 (D): HA 4.238 4.238 4.261 -0.023 RESID 135 (D): CA 57.595 57.595 57.367 0.228 RESID 135 (D): CB 39.961 39.961 39.908 0.053 RESID 135 (D): H 8.386 8.386 8.595 -0.209 RESID 136 (W): N 121.564 121.564 120.137 1.427 RESID 136 (W): HA 3.858 3.858 4.351 -0.493 RESID 136 (W): CA 62.373 62.373 58.913 3.460 RESID 136 (W): CB 28.807 28.807 29.249 -0.442 RESID 136 (W): H 7.844 7.844 7.542 0.302 RESID 137 (L): N 117.395 117.395 119.746 -2.351 RESID 137 (L): HA 3.461 3.461 3.839 -0.378 RESID 137 (L): CA 58.325 58.325 58.172 0.153 RESID 137 (L): CB 42.979 42.979 41.488 1.491 RESID 137 (L): H 8.623 8.623 8.374 0.249 RESID 138 (V): N 118.341 118.341 117.333 1.008 RESID 138 (V): HA 3.586 3.586 3.749 -0.163 RESID 138 (V): CA 66.501 66.501 65.145 1.356 RESID 138 (V): CB 31.588 31.588 32.078 -0.490 RESID 138 (V): H 8.631 8.631 7.623 1.008 RESID 139 (K): N 122.096 122.096 117.676 4.420 RESID 139 (K): HA 3.941 3.941 4.220 -0.279 RESID 139 (K): CA 58.925 58.925 58.199 0.726 RESID 139 (K): CB 31.752 31.752 32.476 -0.724 RESID 139 (K): H 7.695 7.695 8.290 -0.595 RESID 140 (Q): N 115.416 115.416 117.135 -1.719 RESID 140 (Q): HA 3.970 3.970 4.486 -0.516 RESID 140 (Q): CA 54.309 54.309 54.727 -0.418 RESID 140 (Q): CB 27.174 27.174 29.725 -2.551 RESID 140 (Q): H 7.344 7.344 8.152 -0.808 RESID 141 (R): N 110.160 110.160 115.439 -5.279 RESID 141 (R): HA 3.899 3.899 4.010 -0.111 RESID 141 (R): CA 57.400 57.400 56.581 0.819 RESID 141 (R): CB 25.640 25.640 27.532 -1.892 RESID 141 (R): H 7.677 7.677 8.026 -0.349 RESID 142 (G): N 107.741 107.741 107.774 -0.033 RESID 142 (G): CA 45.633 45.633 46.774 -1.141 RESID 142 (G): H 8.931 8.931 8.688 0.243 RESID 143 (W): N 123.871 123.871 120.531 3.340 RESID 143 (W): HA 4.273 4.273 4.358 -0.085 RESID 143 (W): CA 59.317 59.317 58.289 1.028 RESID 143 (W): CB 28.435 28.435 29.331 -0.896 RESID 143 (W): H 9.004 9.004 7.775 1.229 RESID 144 (D): N 119.481 119.481 118.914 0.567 RESID 144 (D): HA 4.553 4.553 4.639 -0.086 RESID 144 (D): CA 57.825 57.825 57.024 0.801 RESID 144 (D): CB 40.435 40.435 40.860 -0.425 RESID 144 (D): H 8.071 8.071 7.795 0.276 RESID 145 (G): N 109.653 109.653 108.333 1.320 RESID 145 (G): CA 46.856 46.856 47.006 -0.150 RESID 145 (G): H 7.493 7.493 8.496 -1.003 RESID 146 (F): N 124.053 124.053 121.682 2.371 RESID 146 (F): HA 2.455 2.455 3.748 -1.293 RESID 146 (F): CA 60.349 60.349 60.620 -0.271 RESID 146 (F): CB 38.607 38.607 39.090 -0.483 RESID 146 (F): H 7.257 7.257 8.197 -0.940 RESID 147 (V): N 116.525 116.525 118.246 -1.721 RESID 147 (V): HA 3.298 3.298 3.552 -0.254 RESID 147 (V): CA 66.080 66.080 65.899 0.181 RESID 147 (V): CB 31.904 31.904 31.366 0.538 RESID 147 (V): H 7.700 7.700 7.538 0.162 RESID 148 (E): N 118.404 118.404 120.064 -1.660 RESID 148 (E): HA 3.985 3.985 4.215 -0.230 RESID 148 (E): CA 58.933 58.933 59.114 -0.181 RESID 148 (E): CB 29.535 29.535 29.060 0.475 RESID 148 (E): H 7.801 7.801 7.693 0.108 RESID 149 (F): N 120.305 120.305 121.446 -1.141 RESID 149 (F): HA 3.970 3.970 4.098 -0.128 RESID 149 (F): CA 61.341 61.341 61.444 -0.103 RESID 149 (F): CB 39.011 39.011 39.092 -0.081 RESID 149 (F): H 8.358 8.358 7.939 0.419 RESID 150 (F): N 112.582 112.582 112.928 -0.346 RESID 150 (F): HA 4.255 4.255 4.555 -0.300 RESID 150 (F): CA 59.075 59.075 59.388 -0.313 RESID 150 (F): CB 39.487 39.487 40.038 -0.551 RESID 150 (F): H 6.927 6.927 7.391 -0.464 RESID 151 (H): N 118.966 118.966 117.680 1.286 RESID 151 (H): HA 4.370 4.370 4.359 0.011 RESID 151 (H): CA 56.788 56.788 56.812 -0.024 RESID 151 (H): CB 28.827 28.827 28.078 0.749 RESID 151 (H): H 7.483 7.483 8.158 -0.675 RESID 152 (V): N 120.499 120.499 125.136 -4.637 RESID 152 (V): HA 3.950 3.950 4.009 -0.059 RESID 152 (V): CA 62.110 62.110 63.649 -1.539 RESID 152 (V): CB 32.593 32.593 33.475 -0.882 RESID 152 (V): H 8.103 8.103 8.700 -0.597 RESID 153 (E): N 123.580 123.580 119.254 4.326 RESID 153 (E): HA 4.162 4.162 4.435 -0.273 RESID 153 (E): CA 56.433 56.433 55.398 1.036 RESID 153 (E): CB 30.101 30.101 29.664 0.437 RESID 153 (E): H 8.446 8.446 8.532 -0.086 RESID 154 (D): N 120.964 120.964 118.686 2.278 RESID 154 (D): HA 4.565 4.565 4.640 -0.075 RESID 154 (D): CA 54.106 54.106 53.603 0.503 RESID 154 (D): CB 40.836 40.836 41.779 -0.943 RESID 154 (D): H 8.325 8.325 7.925 0.400 RESID 155 (L): N 122.311 122.311 119.512 2.799 RESID 155 (L): HA 4.230 4.230 4.432 -0.202 RESID 155 (L): CA 55.340 55.340 56.322 -0.982 RESID 155 (L): CB 42.094 42.094 41.187 0.907 RESID 155 (L): H 8.210 8.210 8.414 -0.204 RESID 156 (E): N 120.023 120.023 119.288 0.735 RESID 156 (E): HA 4.218 4.218 4.234 -0.016 RESID 156 (E): CA 56.831 56.831 56.778 0.053 RESID 156 (E): CB 29.930 29.930 29.577 0.353 RESID 156 (E): H 8.396 8.396 8.230 0.166 RESID 157 (G): N 109.371 109.371 109.827 -0.456 RESID 157 (G): CA 45.327 45.327 45.773 -0.446 RESID 157 (G): H 8.323 8.323 8.467 -0.144 RESID 158 (G): N 108.074 108.074 107.634 0.440 RESID 158 (G): CA 45.061 45.061 44.775 0.286 RESID 158 (G): H 8.226 8.226 7.508 0.718 RESID 159 (H): N 117.875 117.875 117.186 0.689 RESID 159 (H): HA 4.551 4.551 4.990 -0.439 RESID 159 (H): CA 55.600 55.600 55.633 -0.033 RESID 159 (H): CB 29.800 29.800 30.507 -0.707 RESID 159 (H): H 8.210 8.210 8.361 -0.151 RESID 161 (H): N 125.094 125.094 125.146 -0.052 RESID 161 (H): HA 4.585 4.585 4.381 0.203 RESID 161 (H): H 8.162 8.162 7.961 0.201 N HA C CA CB H RESID 3 (D): 1.572 -0.086 ----- 0.324 -1.986 0.072 RESID 4 (E): 1.064 0.194 ----- -0.425 -0.630 -0.046 RESID 5 (L): 0.981 0.417 ----- -0.046 -0.906 -0.288 RESID 6 (Y): 4.706 -0.295 ----- 0.716 0.139 0.899 RESID 7 (R): 0.746 -0.155 ----- 1.108 0.593 0.313 RESID 8 (Q): -0.453 -0.044 ----- -0.015 0.813 0.357 RESID 9 (S): -3.093 0.131 ----- 0.027 0.376 0.041 RESID 10 (L): -2.741 0.047 ----- -0.442 -0.425 0.326 RESID 11 (E): 0.869 -0.033 ----- 0.364 0.144 -0.222 RESID 12 (I): -1.970 -0.428 ----- 0.275 1.484 0.064 RESID 13 (I): -1.332 -0.241 ----- 0.791 0.229 0.215 RESID 14 (S): -2.517 -0.071 ----- 0.362 -0.755 0.648 RESID 15 (R): -1.589 0.059 ----- 0.073 -0.395 -0.007 RESID 16 (Y): -2.232 -0.075 ----- -0.199 0.202 0.486 RESID 17 (L): -0.677 -0.431 ----- 1.405 -1.181 0.132 RESID 18 (R): -2.896 -0.097 ----- 1.469 0.442 -0.237 RESID 19 (E): 0.847 -0.181 ----- 0.054 0.673 -0.376 RESID 20 (Q): 2.065 -0.286 ----- 0.326 0.772 0.184 RESID 21 (A): -2.110 -0.115 ----- 0.063 0.950 0.382 RESID 22 (T): -3.868 0.048 ----- -0.643 0.778 0.150 RESID 23 (G): 0.610 ----- ----- 0.472 ----- 0.003 RESID 24 (A): 0.172 -0.141 ----- -0.886 -0.887 0.231 RESID 25 (K): -1.663 -0.331 ----- 0.438 -0.324 0.157 RESID 26 (D): 3.686 -0.076 ----- 0.398 -0.730 0.512 RESID 27 (T): 3.370 -0.207 ----- -0.350 -0.359 0.038 RESID 28 (K): 2.061 -0.001 ----- 0.067 -0.342 0.416 RESID 29 (P): ----- 0.087 ----- -0.537 0.045 ----- RESID 30 (M): -2.668 0.036 ----- 0.472 0.334 0.320 RESID 31 (G): -3.199 ----- ----- -1.772 ----- 0.389 RESID 32 (R): 0.487 -0.139 ----- 0.895 0.081 0.181 RESID 33 (S): 4.856 -0.186 ----- 0.455 -1.469 0.703 RESID 34 (G): -0.148 ----- ----- 0.980 ----- -0.248 RESID 35 (A): -0.790 -0.007 ----- -0.464 0.007 0.026 RESID 36 (T): 0.597 -0.049 ----- 0.377 -0.375 -0.120 RESID 37 (S): 0.824 -0.116 ----- 1.465 -0.244 0.245 RESID 38 (R): -2.192 -0.168 ----- 0.974 -0.629 0.450 RESID 39 (K): 0.240 0.030 ----- -0.098 0.826 -0.430 RESID 40 (A): 1.626 -0.120 ----- 0.467 0.257 1.067 RESID 41 (L): -0.050 0.034 ----- 0.080 0.113 0.526 RESID 42 (E): -0.602 -0.050 ----- -0.062 -0.094 -0.507 RESID 43 (T): -0.398 -0.258 ----- 0.361 -0.606 0.154 RESID 44 (L): 1.233 -0.270 ----- 0.016 -0.471 -0.041 RESID 45 (R): 0.099 -0.303 ----- 0.843 0.688 0.246 RESID 46 (R): -4.002 0.097 ----- -0.349 0.539 -0.299 RESID 47 (V): 1.409 -0.017 ----- -0.991 0.845 0.452 RESID 48 (G): 0.559 ----- ----- -1.102 ----- 0.210 RESID 49 (D): -1.331 0.088 ----- -0.214 0.215 -0.636 RESID 50 (G): -0.773 ----- ----- -0.379 ----- 0.162 RESID 51 (V): -1.020 0.212 ----- -0.073 0.023 -0.593 RESID 52 (Q): -0.124 -0.184 ----- 1.220 1.107 -0.115 RESID 53 (R): -1.919 0.017 ----- 0.656 0.211 -0.240 RESID 54 (N): -0.776 -0.268 ----- -0.607 -0.657 0.399 RESID 55 (H): -3.703 0.344 ----- -2.389 -1.606 -1.147 RESID 56 (E): 1.590 -0.047 ----- 1.433 0.796 -0.777 RESID 57 (T): -0.840 -0.069 ----- 0.719 -0.511 0.166 RESID 58 (A): 2.953 0.071 ----- 0.208 -0.254 0.752 RESID 59 (F): 1.352 0.392 ----- -2.420 -3.176 0.911 RESID 60 (Q): 1.032 0.054 ----- -0.133 0.026 -0.067 RESID 61 (G): 0.849 ----- ----- 0.334 ----- 0.128 RESID 62 (M): 2.244 -0.438 ----- 1.579 0.542 0.414 RESID 63 (L): -3.794 0.051 ----- -0.062 0.472 -0.482 RESID 64 (R): 0.634 -0.067 ----- 0.400 -0.457 -0.006 RESID 65 (K): -0.025 -0.285 ----- 0.502 -0.115 -0.171 RESID 66 (L): -0.330 -0.196 ----- 0.092 -0.419 0.222 RESID 67 (D): 1.282 0.125 ----- -1.244 0.086 0.164 RESID 68 (I): -0.723 -0.084 ----- -0.192 1.202 -0.134 RESID 69 (K): 0.322 0.127 ----- 0.459 0.685 0.958 RESID 70 (N): -0.137 -0.050 ----- -0.146 0.386 -0.156 RESID 71 (E): -2.869 0.114 ----- -0.731 -0.084 -0.074 RESID 72 (D): 2.555 0.086 ----- -0.386 -0.668 0.129 RESID 73 (D): 0.856 0.031 ----- -0.787 1.167 0.058 RESID 74 (V): -3.439 0.096 ----- -1.109 -0.417 0.225 RESID 75 (K): 0.313 0.161 ----- -0.709 -0.037 -0.084 RESID 76 (S): -1.637 0.198 ----- -1.070 0.002 0.267 RESID 77 (L): 0.199 0.173 ----- -0.827 0.007 -0.348 RESID 78 (S): 0.766 -0.080 ----- 0.310 -0.810 0.060 RESID 79 (R): -1.234 0.132 ----- 0.017 0.386 0.016 RESID 80 (V): -3.199 -0.019 ----- -2.030 0.452 0.131 RESID 81 (M): -0.476 0.023 ----- 0.891 1.161 -0.136 RESID 82 (I): -2.314 0.046 ----- -1.013 0.461 -0.458 RESID 83 (H): 1.750 -0.020 ----- -0.666 0.169 0.068 RESID 84 (V): -3.154 -0.066 ----- -1.535 0.288 0.064 RESID 85 (F): 0.544 0.132 ----- 1.122 2.651 0.472 RESID 86 (S): -0.635 -0.140 ----- 0.176 -0.225 0.103 RESID 87 (D): -1.056 -0.263 ----- -0.296 -1.963 0.589 RESID 88 (G): -3.131 ----- ----- 0.156 ----- -0.373 RESID 89 (V): 5.175 -0.500 ----- 4.011 -1.997 0.527 RESID 90 (T): 7.998 -0.284 ----- 0.619 0.720 -0.184 RESID 91 (N): ----- -0.696 ----- 0.388 -0.207 1.271 RESID 92 (W): -6.155 0.382 ----- 1.206 1.107 0.740 RESID 93 (G): -1.119 ----- ----- 0.511 ----- -0.024 RESID 94 (R): 1.290 -0.115 ----- 0.377 0.638 0.352 RESID 95 (I): 0.159 -0.345 ----- 1.911 0.714 -0.182 RESID 96 (V): -1.086 0.089 ----- -0.235 -0.160 0.992 RESID 97 (T): 4.796 -0.259 ----- 1.025 -1.532 0.420 RESID 98 (L): -1.045 -0.240 ----- 0.421 -0.669 -0.149 RESID 99 (I): 0.364 -0.203 ----- 0.632 0.779 0.012 RESID 100 (S): -0.774 -0.094 ----- 1.266 -0.642 0.250 RESID 101 (F): 0.578 -0.583 ----- 0.749 -1.035 0.004 RESID 102 (G): -0.983 ----- ----- 1.125 ----- -0.146 RESID 103 (A): -0.340 -0.202 ----- 1.132 0.168 0.335 RESID 104 (F): 0.977 -0.151 ----- 0.756 0.652 0.066 RESID 105 (V): 1.211 -0.048 ----- 0.054 -0.266 0.426 RESID 106 (A): 0.550 -0.150 ----- -0.055 -0.192 0.592 RESID 107 (K): -1.475 -0.142 ----- 1.306 0.048 0.234 RESID 108 (H): 0.362 -0.058 ----- 0.051 0.190 -0.086 RESID 109 (L): -2.265 -0.228 ----- -0.980 -1.946 0.339 RESID 110 (K): -1.092 0.041 ----- -0.692 -0.006 -0.478 RESID 111 (T): 0.160 -0.047 ----- -0.219 -0.230 -0.084 RESID 112 (I): -2.472 0.200 ----- -0.142 -0.379 -0.149 RESID 113 (N): 1.245 0.174 ----- -0.322 -0.268 0.041 RESID 114 (Q): 0.209 0.282 ----- -0.425 1.211 0.124 RESID 115 (E): -1.431 -0.286 ----- -0.278 -0.167 0.286 RESID 116 (S): 2.334 -0.155 ----- -0.527 -0.573 0.054 RESID 117 (S): 0.347 0.054 ----- -0.338 0.671 0.028 RESID 118 (I): 0.234 -0.163 ----- 0.793 -0.684 0.312 RESID 119 (E): -0.197 0.175 ----- 0.195 -1.536 0.192 RESID 120 (P): ----- -0.043 ----- 0.364 -1.401 ----- RESID 121 (L): 0.259 -0.037 ----- 0.705 -0.681 -0.207 RESID 122 (A): 1.035 -0.138 ----- -0.085 -0.392 0.164 RESID 123 (E): 2.674 -0.091 ----- 0.755 -0.276 0.637 RESID 124 (S): -0.305 0.111 ----- -0.000 0.440 0.076 RESID 125 (I): -1.139 -0.164 ----- 0.199 0.501 -0.226 RESID 126 (T): 1.002 -0.487 ----- 1.185 -1.010 0.234 RESID 127 (D): -1.978 -0.230 ----- 0.350 0.575 0.502 RESID 128 (V): -2.833 -0.115 ----- 0.244 0.039 -0.367 RESID 129 (L): -0.221 -0.134 ----- 0.435 0.433 0.265 RESID 130 (V): -2.763 -0.210 ----- 0.712 0.198 0.494 RESID 131 (R): -2.833 0.165 ----- 0.423 0.067 0.185 RESID 132 (T): -2.471 0.072 ----- 1.079 -0.291 -0.049 RESID 133 (K): -3.093 0.314 ----- -1.883 -1.090 -0.202 RESID 134 (R): -0.347 -0.144 ----- 0.618 0.286 -0.302 RESID 135 (D): -3.652 -0.023 ----- 0.228 0.053 -0.209 RESID 136 (W): 1.427 -0.493 ----- 3.460 -0.442 0.302 RESID 137 (L): -2.351 -0.378 ----- 0.153 1.491 0.249 RESID 138 (V): 1.008 -0.163 ----- 1.356 -0.490 1.008 RESID 139 (K): 4.420 -0.279 ----- 0.726 -0.724 -0.595 RESID 140 (Q): -1.719 -0.516 ----- -0.418 -2.551 -0.808 RESID 141 (R): -5.279 -0.111 ----- 0.819 -1.892 -0.349 RESID 142 (G): -0.033 ----- ----- -1.141 ----- 0.243 RESID 143 (W): 3.340 -0.085 ----- 1.028 -0.896 1.229 RESID 144 (D): 0.567 -0.086 ----- 0.801 -0.425 0.276 RESID 145 (G): 1.320 ----- ----- -0.150 ----- -1.003 RESID 146 (F): 2.371 -1.293 ----- -0.271 -0.483 -0.940 RESID 147 (V): -1.721 -0.254 ----- 0.181 0.538 0.162 RESID 148 (E): -1.660 -0.230 ----- -0.181 0.475 0.108 RESID 149 (F): -1.141 -0.128 ----- -0.103 -0.081 0.419 RESID 150 (F): -0.346 -0.300 ----- -0.313 -0.551 -0.464 RESID 151 (H): 1.286 0.011 ----- -0.024 0.749 -0.675 RESID 152 (V): -4.637 -0.059 ----- -1.539 -0.882 -0.597 RESID 153 (E): 4.326 -0.273 ----- 1.036 0.437 -0.086 RESID 154 (D): 2.278 -0.075 ----- 0.503 -0.943 0.400 RESID 155 (L): 2.799 -0.202 ----- -0.982 0.907 -0.204 RESID 156 (E): 0.735 -0.016 ----- 0.053 0.353 0.166 RESID 157 (G): -0.456 ----- ----- -0.446 ----- -0.144 RESID 158 (G): 0.440 ----- ----- 0.286 ----- 0.718 RESID 159 (H): 0.689 -0.439 ----- -0.033 -0.707 -0.151 RESID 161 (H): -0.052 0.203 ----- ----- ----- 0.201 DATA CS_STAT_INFO N RMS: 2.166 ppm Count: 155 Average Difference: 0.177 +/- 2.166 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 172 Average Difference: 0.050 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.889 ppm Count: 158 Average Difference: -0.152 +/- 0.879 ppm DATA CS_STAT_INFO CB RMS: 0.838 ppm Count: 145 Average Difference: 0.105 +/- 0.835 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 156 Average Difference: -0.095 +/- 0.415 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.333 4.333 4.422 -0.089 RESID 2 (E): CA 56.183 56.183 55.622 0.561 RESID 2 (E): CB 30.150 30.150 30.530 -0.380 RESID 3 (D): N 122.553 122.553 121.488 1.065 RESID 3 (D): HA 4.729 4.729 4.739 -0.010 RESID 3 (D): CA 53.659 53.659 53.869 -0.210 RESID 3 (D): CB 41.319 41.319 43.016 -1.697 RESID 3 (D): H 8.437 8.437 8.340 0.097 RESID 4 (E): N 125.121 125.121 125.340 -0.219 RESID 4 (E): HA 4.235 4.235 4.093 0.142 RESID 4 (E): CA 58.915 58.915 59.334 -0.419 RESID 4 (E): CB 29.274 29.274 29.902 -0.628 RESID 4 (E): H 8.726 8.726 8.873 -0.147 RESID 5 (L): N 120.976 120.976 120.029 0.947 RESID 5 (L): HA 4.517 4.517 4.156 0.361 RESID 5 (L): CA 57.939 57.939 57.862 0.077 RESID 5 (L): CB 40.917 40.917 41.855 -0.938 RESID 5 (L): H 8.381 8.381 8.439 -0.058 RESID 6 (Y): N 123.977 123.977 119.160 4.817 RESID 6 (Y): HA 3.865 3.865 4.160 -0.295 RESID 6 (Y): CA 62.721 62.721 61.846 0.875 RESID 6 (Y): CB 38.475 38.475 38.359 0.116 RESID 6 (Y): H 8.342 8.342 7.686 0.656 RESID 7 (R): N 118.301 118.301 117.960 0.341 RESID 7 (R): HA 3.828 3.828 3.956 -0.128 RESID 7 (R): CA 59.619 59.619 58.241 1.378 RESID 7 (R): CB 29.720 29.720 29.378 0.341 RESID 7 (R): H 8.452 8.452 7.968 0.484 RESID 8 (Q): N 119.421 119.421 120.060 -0.639 RESID 8 (Q): HA 3.944 3.944 3.958 -0.014 RESID 8 (Q): CA 58.827 58.827 59.614 -0.787 RESID 8 (Q): CB 28.918 28.918 28.643 0.275 RESID 8 (Q): H 8.894 8.894 8.509 0.385 RESID 9 (S): N 113.384 113.384 116.658 -3.274 RESID 9 (S): HA 4.007 4.007 3.952 0.055 RESID 9 (S): CA 62.117 62.117 62.189 -0.072 RESID 9 (S): CB 63.544 63.544 63.206 0.338 RESID 9 (S): H 8.018 8.018 8.048 -0.030 RESID 10 (L): N 121.112 121.112 123.332 -2.220 RESID 10 (L): HA 4.130 4.130 4.056 0.074 RESID 10 (L): CA 57.022 57.022 57.316 -0.294 RESID 10 (L): CB 41.146 41.146 41.515 -0.369 RESID 10 (L): H 8.599 8.599 8.232 0.367 RESID 11 (E): N 120.653 120.653 119.980 0.673 RESID 11 (E): HA 3.914 3.914 3.933 -0.019 RESID 11 (E): CA 59.627 59.627 59.381 0.246 RESID 11 (E): CB 29.298 29.298 29.222 0.076 RESID 11 (E): H 7.806 7.806 7.905 -0.099 RESID 12 (I): N 117.297 117.297 119.323 -2.026 RESID 12 (I): HA 3.121 3.121 3.523 -0.402 RESID 12 (I): CA 65.774 65.774 65.499 0.275 RESID 12 (I): CB 39.143 39.143 37.666 1.478 RESID 12 (I): H 7.401 7.401 7.445 -0.044 RESID 13 (I): N 117.560 117.560 119.240 -1.680 RESID 13 (I): HA 3.302 3.302 3.485 -0.183 RESID 13 (I): CA 66.420 66.420 65.876 0.544 RESID 13 (I): CB 37.714 37.714 37.554 0.160 RESID 13 (I): H 8.378 8.378 8.135 0.243 RESID 14 (S): N 113.892 113.892 115.723 -1.831 RESID 14 (S): HA 3.889 3.889 4.011 -0.122 RESID 14 (S): CA 62.310 62.310 61.764 0.546 RESID 14 (S): CB 62.282 62.282 63.031 -0.749 RESID 14 (S): H 9.048 9.048 8.275 0.773 RESID 15 (R): N 118.890 118.890 120.878 -1.988 RESID 15 (R): HA 4.033 4.033 4.000 0.033 RESID 15 (R): CA 59.496 59.496 59.401 0.094 RESID 15 (R): CB 29.727 29.727 29.951 -0.224 RESID 15 (R): H 7.655 7.655 7.609 0.046 RESID 16 (Y): N 119.757 119.757 121.812 -2.055 RESID 16 (Y): HA 4.146 4.146 4.134 0.012 RESID 16 (Y): CA 61.265 61.265 61.572 -0.307 RESID 16 (Y): CB 38.495 38.495 38.316 0.179 RESID 16 (Y): H 8.351 8.351 8.016 0.335 RESID 17 (L): N 118.494 118.494 119.249 -0.755 RESID 17 (L): HA 3.375 3.375 3.753 -0.378 RESID 17 (L): CA 59.627 59.627 58.457 1.170 RESID 17 (L): CB 39.949 39.949 41.062 -1.113 RESID 17 (L): H 8.578 8.578 8.621 -0.043 RESID 18 (R): N 115.962 115.962 119.360 -3.398 RESID 18 (R): HA 3.858 3.858 3.918 -0.060 RESID 18 (R): CA 60.233 60.233 59.145 1.088 RESID 18 (R): CB 29.993 29.993 29.881 0.112 RESID 18 (R): H 8.044 8.044 8.093 -0.049 RESID 19 (E): N 120.998 120.998 120.110 0.888 RESID 19 (E): HA 4.153 4.153 4.033 0.120 RESID 19 (E): CA 58.857 58.857 58.870 -0.014 RESID 19 (E): CB 29.661 29.661 28.778 0.883 RESID 19 (E): H 8.268 8.268 8.388 -0.120 RESID 20 (Q): N 119.903 119.903 118.511 1.392 RESID 20 (Q): HA 3.715 3.715 3.915 -0.200 RESID 20 (Q): CA 58.008 58.008 57.811 0.197 RESID 20 (Q): CB 28.666 28.666 28.020 0.645 RESID 20 (Q): H 8.193 8.193 8.165 0.028 RESID 21 (A): N 117.771 117.771 120.524 -2.753 RESID 21 (A): HA 3.985 3.985 4.079 -0.094 RESID 21 (A): CA 54.397 54.397 54.596 -0.200 RESID 21 (A): CB 20.022 20.022 19.135 0.887 RESID 21 (A): H 7.883 7.883 7.570 0.313 RESID 22 (T): N 103.721 103.721 106.901 -3.180 RESID 22 (T): HA 4.279 4.279 4.194 0.085 RESID 22 (T): CA 62.357 62.357 62.712 -0.356 RESID 22 (T): CB 71.071 71.071 69.910 1.161 RESID 22 (T): H 8.024 8.024 7.668 0.356 RESID 23 (G): N 111.610 111.610 111.472 0.138 RESID 23 (G): CA 45.574 45.574 45.533 0.041 RESID 23 (G): H 8.155 8.155 7.905 0.250 RESID 24 (A): N 123.004 123.004 122.087 0.917 RESID 24 (A): HA 4.526 4.526 4.674 -0.148 RESID 24 (A): CA 50.763 50.763 51.051 -0.288 RESID 24 (A): CB 20.186 20.186 21.470 -1.284 RESID 24 (A): H 7.763 7.763 7.509 0.254 RESID 25 (K): N 121.392 121.392 122.306 -0.914 RESID 25 (K): HA 4.181 4.181 4.187 -0.006 RESID 25 (K): CA 55.729 55.729 56.795 -1.066 RESID 25 (K): CB 33.175 33.175 32.299 0.876 RESID 25 (K): H 8.349 8.349 8.455 -0.106 RESID 26 (D): N 124.433 124.433 121.765 2.668 RESID 26 (D): HA 4.618 4.618 4.481 0.137 RESID 26 (D): CA 53.735 53.735 55.224 -1.489 RESID 26 (D): CB 41.402 41.402 41.761 -0.359 RESID 26 (D): H 8.803 8.803 8.736 0.067 RESID 27 (T): N 116.332 116.332 113.316 3.016 RESID 27 (T): HA 4.249 4.249 4.418 -0.169 RESID 27 (T): CA 61.268 61.268 61.789 -0.521 RESID 27 (T): CB 68.993 68.993 68.816 0.177 RESID 27 (T): H 8.363 8.363 8.173 0.190 RESID 28 (K): N 125.551 125.551 123.636 1.915 RESID 28 (K): HA 4.437 4.437 4.782 -0.345 RESID 28 (K): CA 55.188 55.188 53.578 1.610 RESID 28 (K): CB 31.409 31.409 32.148 -0.739 RESID 28 (K): H 8.346 8.346 8.521 -0.175 RESID 29 (P): HA 4.392 4.392 4.461 -0.069 RESID 29 (P): CA 63.164 63.164 62.800 0.364 RESID 29 (P): CB 31.904 31.904 32.213 -0.309 RESID 30 (M): N 121.136 121.136 124.681 -3.545 RESID 30 (M): HA 4.381 4.381 4.470 -0.089 RESID 30 (M): CA 55.229 55.229 53.478 1.751 RESID 30 (M): CB 33.819 33.819 30.611 3.208 RESID 30 (M): H 8.585 8.585 8.577 0.008 RESID 31 (G): N 109.849 109.849 113.500 -3.651 RESID 31 (G): CA 44.983 44.983 47.108 -2.126 RESID 31 (G): H 8.930 8.930 8.210 0.720 RESID 32 (R): N 121.001 121.001 122.634 -1.633 RESID 32 (R): HA 4.239 4.239 4.539 -0.300 RESID 32 (R): CA 56.755 56.755 56.303 0.452 RESID 32 (R): CB 30.110 30.110 31.137 -1.027 RESID 32 (R): H 8.447 8.447 8.637 -0.190 RESID 33 (S): N 119.991 119.991 114.788 5.203 RESID 33 (S): HA 4.386 4.386 4.686 -0.300 RESID 33 (S): CA 58.502 58.502 58.464 0.038 RESID 33 (S): CB 62.609 62.609 65.191 -2.582 RESID 33 (S): H 8.667 8.667 7.763 0.904 RESID 34 (G): N 108.582 108.582 110.443 -1.861 RESID 34 (G): CA 46.637 46.637 46.824 -0.187 RESID 34 (G): H 8.216 8.216 8.257 -0.041 RESID 35 (A): N 123.445 123.445 126.733 -3.288 RESID 35 (A): HA 4.193 4.193 4.021 0.172 RESID 35 (A): CA 54.770 54.770 55.196 -0.426 RESID 35 (A): CB 18.437 18.437 18.428 0.009 RESID 35 (A): H 8.506 8.506 8.535 -0.029 RESID 36 (T): N 115.716 115.716 114.935 0.781 RESID 36 (T): HA 3.919 3.919 3.935 -0.016 RESID 36 (T): CA 67.249 67.249 67.151 0.098 RESID 36 (T): CB 68.225 68.225 68.559 -0.334 RESID 36 (T): H 8.262 8.262 7.790 0.472 RESID 37 (S): N 117.911 117.911 117.113 0.798 RESID 37 (S): HA 3.869 3.869 4.045 -0.176 RESID 37 (S): CA 62.333 62.333 61.799 0.534 RESID 37 (S): CB 62.333 62.333 62.760 -0.427 RESID 37 (S): H 8.389 8.389 7.898 0.491 RESID 38 (R): N 120.924 120.924 122.545 -1.621 RESID 38 (R): HA 3.901 3.901 4.004 -0.103 RESID 38 (R): CA 59.923 59.923 59.449 0.474 RESID 38 (R): CB 29.759 29.759 30.152 -0.393 RESID 38 (R): H 8.278 8.278 7.810 0.468 RESID 39 (K): N 119.172 119.172 119.392 -0.220 RESID 39 (K): HA 4.151 4.151 3.987 0.164 RESID 39 (K): CA 59.086 59.086 59.525 -0.439 RESID 39 (K): CB 32.807 32.807 32.213 0.594 RESID 39 (K): H 7.930 7.930 8.336 -0.406 RESID 40 (A): N 125.586 125.586 122.332 3.254 RESID 40 (A): HA 4.175 4.175 4.273 -0.098 RESID 40 (A): CA 55.633 55.633 55.199 0.434 RESID 40 (A): CB 18.675 18.675 18.488 0.188 RESID 40 (A): H 9.192 9.192 8.157 1.035 RESID 41 (L): N 120.080 120.080 120.351 -0.271 RESID 41 (L): HA 3.930 3.930 3.827 0.103 RESID 41 (L): CA 58.169 58.169 58.100 0.069 RESID 41 (L): CB 41.683 41.683 41.791 -0.108 RESID 41 (L): H 8.209 8.209 7.604 0.605 RESID 42 (E): N 117.875 117.875 116.472 1.403 RESID 42 (E): HA 3.977 3.977 4.050 -0.073 RESID 42 (E): CA 59.335 59.335 59.282 0.053 RESID 42 (E): CB 29.176 29.176 29.021 0.155 RESID 42 (E): H 8.197 8.197 8.730 -0.533 RESID 43 (T): N 116.912 116.912 118.231 -1.319 RESID 43 (T): HA 3.793 3.793 4.066 -0.273 RESID 43 (T): CA 67.517 67.517 67.022 0.495 RESID 43 (T): CB 68.089 68.089 68.602 -0.513 RESID 43 (T): H 8.183 8.183 8.172 0.011 RESID 44 (L): N 123.099 123.099 121.593 1.506 RESID 44 (L): HA 3.699 3.699 3.891 -0.192 RESID 44 (L): CA 58.261 58.261 57.911 0.350 RESID 44 (L): CB 40.988 40.988 41.180 -0.192 RESID 44 (L): H 8.509 8.509 8.465 0.044 RESID 45 (R): N 116.885 116.885 119.561 -2.676 RESID 45 (R): HA 4.125 4.125 4.364 -0.239 RESID 45 (R): CA 59.617 59.617 59.526 0.091 RESID 45 (R): CB 30.423 30.423 30.399 0.024 RESID 45 (R): H 8.398 8.398 8.019 0.379 RESID 46 (R): N 117.297 117.297 118.563 -1.266 RESID 46 (R): HA 4.229 4.229 4.152 0.077 RESID 46 (R): CA 58.427 58.427 58.812 -0.385 RESID 46 (R): CB 30.408 30.408 30.107 0.301 RESID 46 (R): H 7.421 7.421 8.179 -0.758 RESID 47 (V): N 114.304 114.304 112.657 1.647 RESID 47 (V): HA 4.094 4.094 4.409 -0.315 RESID 47 (V): CA 63.242 63.242 63.548 -0.306 RESID 47 (V): CB 32.378 32.378 32.392 -0.014 RESID 47 (V): H 8.515 8.515 7.741 0.774 RESID 48 (G): N 110.132 110.132 109.424 0.708 RESID 48 (G): CA 46.588 46.588 47.414 -0.827 RESID 48 (G): H 8.890 8.890 8.367 0.523 RESID 49 (D): N 121.292 121.292 122.480 -1.188 RESID 49 (D): HA 4.456 4.456 4.463 -0.007 RESID 49 (D): CA 57.787 57.787 57.935 -0.148 RESID 49 (D): CB 40.912 40.912 40.741 0.171 RESID 49 (D): H 7.392 7.392 8.078 -0.686 RESID 50 (G): N 106.682 106.682 107.909 -1.227 RESID 50 (G): CA 46.932 46.932 47.336 -0.404 RESID 50 (G): H 8.132 8.132 8.521 -0.389 RESID 51 (V): N 121.747 121.747 122.833 -1.086 RESID 51 (V): HA 3.944 3.944 3.711 0.233 RESID 51 (V): CA 66.355 66.355 66.687 -0.332 RESID 51 (V): CB 31.594 31.594 31.642 -0.048 RESID 51 (V): H 7.476 7.476 7.788 -0.312 RESID 52 (Q): N 118.494 118.494 118.394 0.100 RESID 52 (Q): HA 3.913 3.913 4.028 -0.115 RESID 52 (Q): CA 60.391 60.391 59.261 1.130 RESID 52 (Q): CB 29.682 29.682 28.595 1.087 RESID 52 (Q): H 8.439 8.439 8.413 0.026 RESID 53 (R): N 116.807 116.807 119.478 -2.671 RESID 53 (R): HA 4.163 4.163 4.032 0.131 RESID 53 (R): CA 59.086 59.086 58.720 0.366 RESID 53 (R): CB 30.009 30.009 29.756 0.253 RESID 53 (R): H 7.873 7.873 8.351 -0.478 RESID 54 (N): N 116.356 116.356 115.244 1.112 RESID 54 (N): HA 4.448 4.448 4.521 -0.073 RESID 54 (N): CA 54.694 54.694 55.243 -0.549 RESID 54 (N): CB 38.302 38.302 38.279 0.023 RESID 54 (N): H 8.123 8.123 7.902 0.221 RESID 55 (H): N 114.809 114.809 117.646 -2.837 RESID 55 (H): HA 4.504 4.504 4.258 0.246 RESID 55 (H): CA 55.949 55.949 58.373 -2.424 RESID 55 (H): CB 28.341 28.341 30.392 -2.050 RESID 55 (H): H 7.558 7.558 8.238 -0.680 RESID 56 (E): N 121.943 121.943 121.137 0.806 RESID 56 (E): HA 3.640 3.640 3.551 0.089 RESID 56 (E): CA 61.360 61.360 59.873 1.487 RESID 56 (E): CB 30.006 30.006 29.329 0.677 RESID 56 (E): H 7.071 7.071 8.259 -1.188 RESID 57 (T): N 112.827 112.827 113.314 -0.487 RESID 57 (T): HA 3.984 3.984 4.045 -0.061 RESID 57 (T): CA 66.247 66.247 65.535 0.712 RESID 57 (T): CB 68.002 68.002 68.644 -0.642 RESID 57 (T): H 8.324 8.324 7.916 0.408 RESID 58 (A): N 126.520 126.520 123.358 3.162 RESID 58 (A): HA 4.147 4.147 4.148 -0.001 RESID 58 (A): CA 54.707 54.707 54.345 0.362 RESID 58 (A): CB 17.734 17.734 18.298 -0.564 RESID 58 (A): H 7.910 7.910 7.173 0.737 RESID 59 (F): N 119.326 119.326 118.882 0.444 RESID 59 (F): HA 4.518 4.518 4.147 0.371 RESID 59 (F): CA 56.946 56.946 58.825 -1.879 RESID 59 (F): CB 34.583 34.583 37.553 -2.970 RESID 59 (F): H 9.017 9.017 8.263 0.754 RESID 60 (Q): N 119.670 119.670 118.476 1.194 RESID 60 (Q): HA 4.232 4.232 4.214 0.018 RESID 60 (Q): CA 59.359 59.359 59.442 -0.083 RESID 60 (Q): CB 28.009 28.009 27.925 0.084 RESID 60 (Q): H 8.678 8.678 8.709 -0.031 RESID 61 (G): N 106.140 106.140 105.641 0.499 RESID 61 (G): CA 47.085 47.085 46.789 0.296 RESID 61 (G): H 7.975 7.975 8.035 -0.060 RESID 62 (M): N 120.973 120.973 119.396 1.577 RESID 62 (M): HA 4.080 4.080 4.491 -0.411 RESID 62 (M): CA 58.752 58.752 57.714 1.038 RESID 62 (M): CB 33.824 33.824 33.235 0.589 RESID 62 (M): H 8.007 8.007 7.732 0.275 RESID 63 (L): N 119.043 119.043 122.071 -3.028 RESID 63 (L): HA 4.139 4.139 4.048 0.091 RESID 63 (L): CA 57.645 57.645 58.333 -0.688 RESID 63 (L): CB 42.173 42.173 41.760 0.413 RESID 63 (L): H 8.394 8.394 8.848 -0.454 RESID 64 (R): N 117.294 117.294 118.466 -1.172 RESID 64 (R): HA 4.090 4.090 4.077 0.013 RESID 64 (R): CA 58.551 58.551 58.724 -0.173 RESID 64 (R): CB 29.772 29.772 29.687 0.085 RESID 64 (R): H 7.912 7.912 7.927 -0.015 RESID 65 (K): N 116.840 116.840 118.327 -1.487 RESID 65 (K): HA 4.165 4.165 4.211 -0.046 RESID 65 (K): CA 57.175 57.175 57.665 -0.490 RESID 65 (K): CB 32.299 32.299 32.395 -0.096 RESID 65 (K): H 7.506 7.506 7.798 -0.292 RESID 66 (L): N 119.257 119.257 119.158 0.099 RESID 66 (L): HA 4.232 4.232 4.236 -0.004 RESID 66 (L): CA 55.442 55.442 56.521 -1.079 RESID 66 (L): CB 43.042 43.042 42.595 0.447 RESID 66 (L): H 7.736 7.736 7.864 -0.128 RESID 67 (D): N 119.743 119.743 118.477 1.266 RESID 67 (D): HA 4.457 4.457 4.240 0.217 RESID 67 (D): CA 53.850 53.850 54.624 -0.774 RESID 67 (D): CB 40.195 40.195 40.489 -0.294 RESID 67 (D): H 8.068 8.068 7.998 0.070 RESID 68 (I): N 120.055 120.055 120.736 -0.681 RESID 68 (I): HA 3.870 3.870 3.995 -0.125 RESID 68 (I): CA 61.524 61.524 61.653 -0.129 RESID 68 (I): CB 37.986 37.986 37.072 0.914 RESID 68 (I): H 8.275 8.275 8.389 -0.114 RESID 69 (K): N 126.186 126.186 127.437 -1.251 RESID 69 (K): HA 4.481 4.481 4.422 0.059 RESID 69 (K): CA 56.304 56.304 55.685 0.619 RESID 69 (K): CB 34.136 34.136 33.266 0.870 RESID 69 (K): H 9.722 9.722 8.891 0.831 RESID 70 (N): N 115.056 115.056 115.478 -0.422 RESID 70 (N): HA 4.700 4.700 4.787 -0.087 RESID 70 (N): CA 51.977 51.977 52.245 -0.267 RESID 70 (N): CB 39.474 39.474 39.740 -0.266 RESID 70 (N): H 7.959 7.959 8.279 -0.320 RESID 71 (E): N 118.214 118.214 119.734 -1.520 RESID 71 (E): HA 3.967 3.967 3.909 0.058 RESID 71 (E): CA 59.354 59.354 59.745 -0.391 RESID 71 (E): CB 29.520 29.520 29.619 -0.099 RESID 71 (E): H 8.831 8.831 8.875 -0.044 RESID 72 (D): N 120.319 120.319 117.988 2.331 RESID 72 (D): HA 4.422 4.422 4.334 0.088 RESID 72 (D): CA 57.036 57.036 57.496 -0.460 RESID 72 (D): CB 39.945 39.945 40.564 -0.619 RESID 72 (D): H 8.167 8.167 8.109 0.058 RESID 73 (D): N 119.793 119.793 119.398 0.395 RESID 73 (D): HA 4.521 4.521 4.378 0.143 RESID 73 (D): CA 56.337 56.337 57.353 -1.016 RESID 73 (D): CB 41.927 41.927 40.596 1.331 RESID 73 (D): H 8.153 8.153 7.894 0.259 RESID 74 (V): N 117.572 117.572 120.147 -2.575 RESID 74 (V): HA 3.714 3.714 3.653 0.061 RESID 74 (V): CA 65.498 65.498 66.514 -1.016 RESID 74 (V): CB 31.077 31.077 31.519 -0.442 RESID 74 (V): H 7.629 7.629 7.428 0.201 RESID 75 (K): N 119.403 119.403 119.871 -0.468 RESID 75 (K): HA 4.154 4.154 4.113 0.041 RESID 75 (K): CA 59.034 59.034 58.347 0.687 RESID 75 (K): CB 31.909 31.909 31.487 0.422 RESID 75 (K): H 7.961 7.961 8.215 -0.254 RESID 76 (S): N 114.355 114.355 116.373 -2.018 RESID 76 (S): HA 4.453 4.453 4.260 0.193 RESID 76 (S): CA 60.061 60.061 61.168 -1.107 RESID 76 (S): CB 63.023 63.023 62.894 0.129 RESID 76 (S): H 7.919 7.919 7.912 0.007 RESID 77 (L): N 121.954 121.954 120.913 1.041 RESID 77 (L): HA 4.230 4.230 4.042 0.188 RESID 77 (L): CA 56.764 56.764 57.466 -0.702 RESID 77 (L): CB 41.695 41.695 41.535 0.160 RESID 77 (L): H 7.883 7.883 8.061 -0.178 RESID 78 (S): N 115.268 115.268 113.892 1.376 RESID 78 (S): HA 3.962 3.962 4.136 -0.174 RESID 78 (S): CA 62.337 62.337 61.805 0.532 RESID 78 (S): CB 62.218 62.218 63.000 -0.782 RESID 78 (S): H 8.185 8.185 7.814 0.371 RESID 79 (R): N 119.021 119.021 120.344 -1.323 RESID 79 (R): HA 4.090 4.090 4.144 -0.054 RESID 79 (R): CA 58.849 58.849 58.697 0.152 RESID 79 (R): CB 29.930 29.930 29.838 0.092 RESID 79 (R): H 7.684 7.684 7.723 -0.039 RESID 80 (V): N 116.979 116.979 120.430 -3.451 RESID 80 (V): HA 3.953 3.953 3.679 0.274 RESID 80 (V): CA 64.228 64.228 66.250 -2.022 RESID 80 (V): CB 32.210 32.210 31.627 0.583 RESID 80 (V): H 7.479 7.479 7.310 0.169 RESID 81 (M): N 117.822 117.822 118.668 -0.846 RESID 81 (M): HA 4.053 4.053 4.114 -0.061 RESID 81 (M): CA 58.322 58.322 57.515 0.807 RESID 81 (M): CB 32.555 32.555 31.403 1.152 RESID 81 (M): H 8.104 8.104 8.274 -0.170 RESID 82 (I): N 116.348 116.348 118.083 -1.735 RESID 82 (I): HA 3.815 3.815 3.842 -0.027 RESID 82 (I): CA 63.653 63.653 64.946 -1.293 RESID 82 (I): CB 37.879 37.879 37.418 0.461 RESID 82 (I): H 7.789 7.789 7.932 -0.143 RESID 83 (H): N 118.994 118.994 117.272 1.722 RESID 83 (H): HA 4.409 4.409 4.483 -0.074 RESID 83 (H): CA 58.245 58.245 59.300 -1.056 RESID 83 (H): CB 29.735 29.735 29.909 -0.174 RESID 83 (H): H 7.543 7.543 7.554 -0.011 RESID 84 (V): N 117.112 117.112 121.096 -3.984 RESID 84 (V): HA 3.631 3.631 3.660 -0.029 RESID 84 (V): CA 64.628 64.628 66.373 -1.745 RESID 84 (V): CB 31.904 31.904 31.366 0.538 RESID 84 (V): H 7.713 7.713 7.753 -0.040 RESID 85 (F): N 115.531 115.531 114.864 0.667 RESID 85 (F): HA 4.733 4.733 4.546 0.187 RESID 85 (F): CA 57.326 57.326 57.735 -0.409 RESID 85 (F): CB 39.507 39.507 37.643 1.864 RESID 85 (F): H 7.743 7.743 7.507 0.236 RESID 86 (S): N 114.812 114.812 115.198 -0.386 RESID 86 (S): HA 4.275 4.275 4.310 -0.035 RESID 86 (S): CA 59.832 59.832 60.259 -0.427 RESID 86 (S): CB 63.482 63.482 63.797 -0.315 RESID 86 (S): H 7.634 7.634 7.671 -0.037 RESID 87 (D): N 120.986 120.986 122.232 -1.246 RESID 87 (D): HA 4.491 4.491 4.674 -0.183 RESID 87 (D): CA 54.032 54.032 54.097 -0.065 RESID 87 (D): CB 40.411 40.411 41.422 -1.011 RESID 87 (D): H 8.043 8.043 7.436 0.607 RESID 88 (G): N 108.171 108.171 113.753 -5.582 RESID 88 (G): CA 44.981 44.981 44.715 0.266 RESID 88 (G): H 8.163 8.163 8.543 -0.380 RESID 89 (V): N 121.716 121.716 120.071 1.645 RESID 89 (V): HA 3.879 3.879 3.896 -0.017 RESID 89 (V): CA 62.471 62.471 62.540 -0.069 RESID 89 (V): CB 32.418 32.418 32.031 0.387 RESID 89 (V): H 7.886 7.886 7.420 0.466 RESID 90 (T): N 121.669 121.669 111.324 10.345 RESID 90 (T): HA 3.657 3.657 3.642 0.015 RESID 90 (T): CA 62.473 62.473 63.585 -1.112 RESID 90 (T): CB 68.528 68.528 67.346 1.182 RESID 90 (T): H 8.201 8.201 8.244 -0.043 RESID 91 (N): HA 4.162 4.162 4.253 -0.091 RESID 91 (N): CA 51.748 51.748 51.859 -0.111 RESID 91 (N): CB 39.645 39.645 38.116 1.529 RESID 91 (N): H 8.826 8.826 7.903 0.923 RESID 92 (W): N 118.437 118.437 116.177 2.260 RESID 92 (W): HA 4.739 4.739 4.216 0.523 RESID 92 (W): CA 60.233 60.233 59.161 1.072 RESID 92 (W): CB 30.167 30.167 27.069 3.098 RESID 92 (W): H 8.942 8.942 7.800 1.142 RESID 93 (G): N 108.154 108.154 106.854 1.300 RESID 93 (G): CA 47.544 47.544 46.896 0.648 RESID 93 (G): H 8.697 8.697 8.237 0.460 RESID 94 (R): N 122.547 122.547 121.153 1.394 RESID 94 (R): HA 4.072 4.072 4.167 -0.095 RESID 94 (R): CA 58.556 58.556 57.929 0.627 RESID 94 (R): CB 30.201 30.201 29.339 0.862 RESID 94 (R): H 8.353 8.353 7.827 0.526 RESID 95 (I): N 120.130 120.130 120.068 0.062 RESID 95 (I): HA 3.708 3.708 4.043 -0.335 RESID 95 (I): CA 65.511 65.511 63.874 1.637 RESID 95 (I): CB 37.486 37.486 36.874 0.612 RESID 95 (I): H 7.545 7.545 8.053 -0.508 RESID 96 (V): N 119.403 119.403 120.276 -0.873 RESID 96 (V): HA 3.723 3.723 3.691 0.032 RESID 96 (V): CA 67.249 67.249 67.400 -0.151 RESID 96 (V): CB 31.001 31.001 31.159 -0.158 RESID 96 (V): H 8.990 8.990 7.830 1.160 RESID 97 (T): N 122.016 122.016 117.286 4.730 RESID 97 (T): HA 3.784 3.784 3.970 -0.186 RESID 97 (T): CA 68.159 68.159 67.033 1.126 RESID 97 (T): CB 67.212 67.212 68.647 -1.435 RESID 97 (T): H 8.605 8.605 8.033 0.572 RESID 98 (L): N 122.476 122.476 123.274 -0.798 RESID 98 (L): HA 3.805 3.805 4.043 -0.238 RESID 98 (L): CA 58.818 58.818 58.223 0.595 RESID 98 (L): CB 41.158 41.158 41.792 -0.634 RESID 98 (L): H 7.769 7.769 7.811 -0.042 RESID 99 (I): N 117.997 117.997 117.830 0.167 RESID 99 (I): HA 3.509 3.509 3.693 -0.184 RESID 99 (I): CA 66.261 66.261 65.537 0.725 RESID 99 (I): CB 38.350 38.350 37.482 0.868 RESID 99 (I): H 8.175 8.175 8.108 0.067 RESID 100 (S): N 116.934 116.934 117.702 -0.768 RESID 100 (S): HA 4.447 4.447 4.375 0.072 RESID 100 (S): CA 63.290 63.290 62.309 0.982 RESID 100 (S): CB 62.867 62.867 63.021 -0.154 RESID 100 (S): H 8.989 8.989 8.673 0.316 RESID 101 (F): N 124.640 124.640 123.856 0.784 RESID 101 (F): HA 3.420 3.420 4.093 -0.673 RESID 101 (F): CA 60.499 60.499 59.894 0.605 RESID 101 (F): CB 37.333 37.333 38.371 -1.038 RESID 101 (F): H 8.513 8.513 8.125 0.388 RESID 102 (G): N 106.116 106.116 106.925 -0.809 RESID 102 (G): CA 48.166 48.166 46.980 1.186 RESID 102 (G): H 8.111 8.111 8.087 0.024 RESID 103 (A): N 124.560 124.560 124.791 -0.231 RESID 103 (A): HA 3.780 3.780 3.945 -0.165 RESID 103 (A): CA 55.646 55.646 54.749 0.897 RESID 103 (A): CB 18.476 18.476 18.572 -0.096 RESID 103 (A): H 8.437 8.437 8.290 0.147 RESID 104 (F): N 120.981 120.981 120.525 0.456 RESID 104 (F): HA 3.989 3.989 4.220 -0.231 RESID 104 (F): CA 62.258 62.258 60.907 1.351 RESID 104 (F): CB 39.949 39.949 39.333 0.617 RESID 104 (F): H 8.213 8.213 8.318 -0.105 RESID 105 (V): N 120.473 120.473 119.425 1.048 RESID 105 (V): HA 3.236 3.236 3.202 0.034 RESID 105 (V): CA 66.348 66.348 66.390 -0.042 RESID 105 (V): CB 30.720 30.720 30.872 -0.152 RESID 105 (V): H 8.513 8.513 8.128 0.385 RESID 106 (A): N 123.948 123.948 123.006 0.942 RESID 106 (A): HA 3.660 3.660 3.761 -0.101 RESID 106 (A): CA 55.607 55.607 55.540 0.067 RESID 106 (A): CB 18.003 18.003 18.041 -0.038 RESID 106 (A): H 8.807 8.807 8.353 0.454 RESID 107 (K): N 115.836 115.836 118.110 -2.274 RESID 107 (K): HA 3.733 3.733 3.831 -0.098 RESID 107 (K): CA 60.462 60.462 59.789 0.673 RESID 107 (K): CB 31.907 31.907 32.156 -0.249 RESID 107 (K): H 7.934 7.934 7.629 0.305 RESID 108 (H): N 120.459 120.459 119.163 1.296 RESID 108 (H): HA 4.212 4.212 4.249 -0.037 RESID 108 (H): CA 59.623 59.623 59.340 0.283 RESID 108 (H): CB 29.838 29.838 29.550 0.288 RESID 108 (H): H 7.254 7.254 7.294 -0.040 RESID 109 (L): N 118.336 118.336 120.513 -2.177 RESID 109 (L): HA 3.640 3.640 3.810 -0.170 RESID 109 (L): CA 56.945 56.945 58.070 -1.125 RESID 109 (L): CB 39.709 39.709 41.662 -1.953 RESID 109 (L): H 8.709 8.709 8.511 0.198 RESID 110 (K): N 118.036 118.036 118.718 -0.682 RESID 110 (K): HA 3.944 3.944 3.904 0.040 RESID 110 (K): CA 58.967 58.967 59.634 -0.667 RESID 110 (K): CB 32.220 32.220 32.187 0.033 RESID 110 (K): H 7.752 7.752 7.904 -0.152 RESID 111 (T): N 115.985 115.985 116.558 -0.573 RESID 111 (T): HA 3.990 3.990 3.964 0.026 RESID 111 (T): CA 65.921 65.921 66.079 -0.158 RESID 111 (T): CB 68.611 68.611 68.734 -0.123 RESID 111 (T): H 7.832 7.832 7.768 0.064 RESID 112 (I): N 112.606 112.606 113.941 -1.335 RESID 112 (I): HA 4.454 4.454 4.289 0.165 RESID 112 (I): CA 60.922 60.922 60.954 -0.032 RESID 112 (I): CB 36.813 36.813 37.379 -0.566 RESID 112 (I): H 7.262 7.262 7.584 -0.322 RESID 113 (N): N 116.297 116.297 115.402 0.895 RESID 113 (N): HA 4.576 4.576 4.456 0.120 RESID 113 (N): CA 54.653 54.653 55.045 -0.392 RESID 113 (N): CB 36.497 36.497 37.228 -0.731 RESID 113 (N): H 7.816 7.816 7.916 -0.100 RESID 114 (Q): N 117.958 117.958 118.245 -0.287 RESID 114 (Q): HA 4.739 4.739 4.343 0.396 RESID 114 (Q): CA 54.079 54.079 54.987 -0.908 RESID 114 (Q): CB 28.840 28.840 26.241 2.599 RESID 114 (Q): H 8.522 8.522 8.311 0.211 RESID 115 (E): N 120.597 120.597 121.874 -1.277 RESID 115 (E): HA 3.646 3.646 3.920 -0.274 RESID 115 (E): CA 59.569 59.569 59.921 -0.352 RESID 115 (E): CB 29.061 29.061 29.429 -0.368 RESID 115 (E): H 8.881 8.881 7.754 1.127 RESID 116 (S): N 115.352 115.352 114.132 1.220 RESID 116 (S): HA 4.250 4.250 4.206 0.044 RESID 116 (S): CA 60.593 60.593 61.178 -0.585 RESID 116 (S): CB 62.231 62.231 62.522 -0.291 RESID 116 (S): H 8.702 8.702 8.648 0.054 RESID 117 (S): N 116.944 116.944 118.700 -1.756 RESID 117 (S): HA 4.461 4.461 4.148 0.313 RESID 117 (S): CA 60.219 60.219 61.811 -1.592 RESID 117 (S): CB 64.116 64.116 62.931 1.185 RESID 117 (S): H 7.963 7.963 7.528 0.435 RESID 118 (I): N 122.505 122.505 121.736 0.769 RESID 118 (I): HA 3.419 3.419 3.526 -0.107 RESID 118 (I): CA 66.227 66.227 65.297 0.930 RESID 118 (I): CB 36.723 36.723 37.573 -0.850 RESID 118 (I): H 7.945 7.945 7.457 0.488 RESID 119 (E): N 119.604 119.604 119.786 -0.182 RESID 119 (E): HA 4.244 4.244 4.214 0.030 RESID 119 (E): CA 61.540 61.540 60.940 0.600 RESID 119 (E): CB 26.092 26.092 27.900 -1.808 RESID 119 (E): H 8.244 8.244 7.746 0.498 RESID 120 (P): HA 4.446 4.446 4.488 -0.042 RESID 120 (P): CA 65.583 65.583 65.462 0.121 RESID 120 (P): CB 30.167 30.167 31.466 -1.299 RESID 121 (L): N 120.974 120.974 119.844 1.130 RESID 121 (L): HA 3.990 3.990 4.057 -0.067 RESID 121 (L): CA 58.436 58.436 57.635 0.801 RESID 121 (L): CB 40.988 40.988 41.669 -0.681 RESID 121 (L): H 7.587 7.587 7.883 -0.296 RESID 122 (A): N 121.982 121.982 121.042 0.940 RESID 122 (A): HA 3.743 3.743 3.890 -0.147 RESID 122 (A): CA 55.233 55.233 55.192 0.041 RESID 122 (A): CB 17.687 17.687 17.891 -0.204 RESID 122 (A): H 8.593 8.593 7.986 0.607 RESID 123 (E): N 120.516 120.516 119.090 1.426 RESID 123 (E): HA 3.862 3.862 3.935 -0.073 RESID 123 (E): CA 59.995 59.995 59.578 0.417 RESID 123 (E): CB 29.298 29.298 29.560 -0.262 RESID 123 (E): H 8.568 8.568 8.139 0.429 RESID 124 (S): N 116.054 116.054 116.396 -0.342 RESID 124 (S): HA 4.367 4.367 4.166 0.201 RESID 124 (S): CA 62.240 62.240 61.808 0.432 RESID 124 (S): CB 63.074 63.074 63.062 0.012 RESID 124 (S): H 8.282 8.282 7.934 0.348 RESID 125 (I): N 120.575 120.575 121.881 -1.306 RESID 125 (I): HA 3.627 3.627 3.846 -0.219 RESID 125 (I): CA 64.655 64.655 64.333 0.322 RESID 125 (I): CB 37.413 37.413 36.917 0.495 RESID 125 (I): H 8.343 8.343 8.247 0.096 RESID 126 (T): N 116.459 116.459 116.186 0.273 RESID 126 (T): HA 3.482 3.482 4.001 -0.519 RESID 126 (T): CA 68.679 68.679 67.188 1.491 RESID 126 (T): CB 67.075 67.075 68.014 -0.939 RESID 126 (T): H 8.056 8.056 8.165 -0.109 RESID 127 (D): N 120.236 120.236 122.113 -1.877 RESID 127 (D): HA 4.481 4.481 4.616 -0.135 RESID 127 (D): CA 58.322 58.322 57.732 0.590 RESID 127 (D): CB 41.822 41.822 40.992 0.830 RESID 127 (D): H 8.813 8.813 8.544 0.269 RESID 128 (V): N 116.904 116.904 119.266 -2.362 RESID 128 (V): HA 3.677 3.677 3.810 -0.133 RESID 128 (V): CA 66.346 66.346 66.141 0.205 RESID 128 (V): CB 31.351 31.351 31.427 -0.076 RESID 128 (V): H 7.949 7.949 7.731 0.218 RESID 129 (L): N 121.043 121.043 121.623 -0.580 RESID 129 (L): HA 3.819 3.819 4.009 -0.190 RESID 129 (L): CA 58.742 58.742 58.487 0.255 RESID 129 (L): CB 42.370 42.370 41.944 0.426 RESID 129 (L): H 8.198 8.198 7.916 0.282 RESID 130 (V): N 114.370 114.370 117.003 -2.633 RESID 130 (V): HA 3.525 3.525 3.744 -0.219 RESID 130 (V): CA 66.004 66.004 65.880 0.124 RESID 130 (V): CB 31.320 31.320 31.555 -0.235 RESID 130 (V): H 8.858 8.858 8.411 0.447 RESID 131 (R): N 115.890 115.890 120.233 -4.343 RESID 131 (R): HA 4.284 4.284 4.100 0.184 RESID 131 (R): CA 59.255 59.255 58.966 0.289 RESID 131 (R): CB 30.009 30.009 30.082 -0.073 RESID 131 (R): H 8.619 8.619 8.110 0.509 RESID 132 (T): N 106.654 106.654 109.805 -3.151 RESID 132 (T): HA 4.464 4.464 4.387 0.077 RESID 132 (T): CA 64.081 64.081 62.557 1.524 RESID 132 (T): CB 69.870 69.870 69.672 0.198 RESID 132 (T): H 7.530 7.530 7.632 -0.102 RESID 133 (K): N 117.426 117.426 120.725 -3.299 RESID 133 (K): HA 5.029 5.029 4.791 0.238 RESID 133 (K): CA 53.009 53.009 54.271 -1.262 RESID 133 (K): CB 31.044 31.044 32.012 -0.968 RESID 133 (K): H 7.691 7.691 7.571 0.120 RESID 134 (R): N 120.904 120.904 121.350 -0.446 RESID 134 (R): HA 3.679 3.679 3.827 -0.148 RESID 134 (R): CA 61.456 61.456 61.111 0.345 RESID 134 (R): CB 30.261 30.261 30.177 0.084 RESID 134 (R): H 7.341 7.341 7.910 -0.569 RESID 135 (D): N 114.262 114.262 117.747 -3.485 RESID 135 (D): HA 4.238 4.238 4.277 -0.039 RESID 135 (D): CA 57.595 57.595 56.610 0.985 RESID 135 (D): CB 39.961 39.961 39.153 0.808 RESID 135 (D): H 8.386 8.386 8.771 -0.385 RESID 136 (W): N 121.564 121.564 120.734 0.830 RESID 136 (W): HA 3.858 3.858 4.478 -0.620 RESID 136 (W): CA 62.373 62.373 58.758 3.615 RESID 136 (W): CB 28.807 28.807 29.424 -0.617 RESID 136 (W): H 7.844 7.844 7.546 0.298 RESID 137 (L): N 117.395 117.395 119.848 -2.453 RESID 137 (L): HA 3.461 3.461 3.911 -0.450 RESID 137 (L): CA 58.325 58.325 58.204 0.121 RESID 137 (L): CB 42.979 42.979 41.597 1.382 RESID 137 (L): H 8.623 8.623 8.282 0.341 RESID 138 (V): N 118.341 118.341 119.114 -0.773 RESID 138 (V): HA 3.586 3.586 3.827 -0.241 RESID 138 (V): CA 66.501 66.501 65.960 0.541 RESID 138 (V): CB 31.588 31.588 31.883 -0.294 RESID 138 (V): H 8.631 8.631 7.780 0.851 RESID 139 (K): N 122.096 122.096 119.500 2.596 RESID 139 (K): HA 3.941 3.941 4.149 -0.208 RESID 139 (K): CA 58.925 58.925 58.437 0.488 RESID 139 (K): CB 31.752 31.752 32.311 -0.559 RESID 139 (K): H 7.695 7.695 8.271 -0.576 RESID 140 (Q): N 115.416 115.416 115.712 -0.296 RESID 140 (Q): HA 3.970 3.970 4.622 -0.652 RESID 140 (Q): CA 54.309 54.309 54.383 -0.074 RESID 140 (Q): CB 27.174 27.174 30.214 -3.040 RESID 140 (Q): H 7.344 7.344 8.028 -0.684 RESID 141 (R): N 110.160 110.160 117.655 -7.495 RESID 141 (R): HA 3.899 3.899 3.989 -0.090 RESID 141 (R): CA 57.400 57.400 56.575 0.826 RESID 141 (R): CB 25.640 25.640 27.485 -1.845 RESID 141 (R): H 7.677 7.677 7.277 0.400 RESID 142 (G): N 107.741 107.741 107.905 -0.164 RESID 142 (G): CA 45.633 45.633 46.951 -1.318 RESID 142 (G): H 8.931 8.931 8.750 0.181 RESID 143 (W): N 123.871 123.871 120.081 3.790 RESID 143 (W): HA 4.273 4.273 4.505 -0.232 RESID 143 (W): CA 59.317 59.317 58.089 1.228 RESID 143 (W): CB 28.435 28.435 29.384 -0.949 RESID 143 (W): H 9.004 9.004 7.811 1.193 RESID 144 (D): N 119.481 119.481 119.743 -0.262 RESID 144 (D): HA 4.553 4.553 4.594 -0.041 RESID 144 (D): CA 57.825 57.825 57.537 0.288 RESID 144 (D): CB 40.435 40.435 41.176 -0.741 RESID 144 (D): H 8.071 8.071 7.929 0.142 RESID 145 (G): N 109.653 109.653 108.324 1.329 RESID 145 (G): CA 46.856 46.856 46.961 -0.105 RESID 145 (G): H 7.493 7.493 8.556 -1.063 RESID 146 (F): N 124.053 124.053 121.863 2.190 RESID 146 (F): HA 2.455 2.455 3.888 -1.433 RESID 146 (F): CA 60.349 60.349 60.874 -0.525 RESID 146 (F): CB 38.607 38.607 39.316 -0.710 RESID 146 (F): H 7.257 7.257 8.056 -0.799 RESID 147 (V): N 116.525 116.525 117.629 -1.104 RESID 147 (V): HA 3.298 3.298 3.626 -0.328 RESID 147 (V): CA 66.080 66.080 65.883 0.197 RESID 147 (V): CB 31.904 31.904 31.364 0.540 RESID 147 (V): H 7.700 7.700 7.560 0.140 RESID 148 (E): N 118.404 118.404 118.783 -0.379 RESID 148 (E): HA 3.985 3.985 3.968 0.017 RESID 148 (E): CA 58.933 58.933 58.297 0.636 RESID 148 (E): CB 29.535 29.535 29.110 0.425 RESID 148 (E): H 7.801 7.801 7.590 0.211 RESID 149 (F): N 120.305 120.305 119.480 0.825 RESID 149 (F): HA 3.970 3.970 3.900 0.070 RESID 149 (F): CA 61.341 61.341 61.200 0.141 RESID 149 (F): CB 39.011 39.011 39.518 -0.507 RESID 149 (F): H 8.358 8.358 7.787 0.571 RESID 150 (F): N 112.582 112.582 113.051 -0.469 RESID 150 (F): HA 4.255 4.255 4.366 -0.111 RESID 150 (F): CA 59.075 59.075 59.045 0.030 RESID 150 (F): CB 39.487 39.487 39.714 -0.227 RESID 150 (F): H 6.927 6.927 7.330 -0.403 RESID 151 (H): N 118.966 118.966 114.081 4.885 RESID 151 (H): HA 4.370 4.370 4.439 -0.069 RESID 151 (H): CA 56.788 56.788 56.560 0.227 RESID 151 (H): CB 28.827 28.827 27.076 1.751 RESID 151 (H): H 7.483 7.483 7.282 0.201 RESID 152 (V): N 120.499 120.499 124.018 -3.519 RESID 152 (V): HA 3.950 3.950 4.078 -0.128 RESID 152 (V): CA 62.110 62.110 65.294 -3.184 RESID 152 (V): CB 32.593 32.593 32.500 0.093 RESID 152 (V): H 8.103 8.103 8.128 -0.025 RESID 153 (E): N 123.580 123.580 118.807 4.773 RESID 153 (E): HA 4.162 4.162 4.384 -0.222 RESID 153 (E): CA 56.433 56.433 55.519 0.914 RESID 153 (E): CB 30.101 30.101 29.451 0.650 RESID 153 (E): H 8.446 8.446 8.452 -0.006 RESID 154 (D): N 120.964 120.964 121.463 -0.499 RESID 154 (D): HA 4.565 4.565 4.609 -0.044 RESID 154 (D): CA 54.106 54.106 55.039 -0.933 RESID 154 (D): CB 40.836 40.836 41.174 -0.338 RESID 154 (D): H 8.325 8.325 7.916 0.409 RESID 155 (L): N 122.311 122.311 122.438 -0.127 RESID 155 (L): HA 4.230 4.230 4.173 0.057 RESID 155 (L): CA 55.340 55.340 56.887 -1.547 RESID 155 (L): CB 42.094 42.094 40.868 1.226 RESID 155 (L): H 8.210 8.210 8.363 -0.153 RESID 156 (E): N 120.023 120.023 120.050 -0.027 RESID 156 (E): HA 4.218 4.218 4.224 -0.006 RESID 156 (E): CA 56.831 56.831 56.546 0.285 RESID 156 (E): CB 29.930 29.930 29.877 0.053 RESID 156 (E): H 8.396 8.396 8.466 -0.070 RESID 157 (G): N 109.371 109.371 106.942 2.429 RESID 157 (G): CA 45.327 45.327 44.443 0.884 RESID 157 (G): H 8.323 8.323 8.147 0.176 RESID 158 (G): N 108.074 108.074 110.054 -1.980 RESID 158 (G): CA 45.061 45.061 44.596 0.465 RESID 158 (G): H 8.226 8.226 8.135 0.091 RESID 159 (H): N 117.875 117.875 120.559 -2.684 RESID 159 (H): HA 4.551 4.551 4.950 -0.399 RESID 159 (H): CA 55.600 55.600 54.825 0.775 RESID 159 (H): CB 29.800 29.800 33.437 -3.636 RESID 159 (H): H 8.210 8.210 8.370 -0.160 RESID 161 (H): N 125.094 125.094 118.544 6.550 RESID 161 (H): HA 4.585 4.585 4.858 -0.273 RESID 161 (H): H 8.162 8.162 7.901 0.261 N HA C CA CB H RESID 3 (D): 1.065 -0.010 ----- -0.210 -1.697 0.097 RESID 4 (E): -0.219 0.142 ----- -0.419 -0.628 -0.147 RESID 5 (L): 0.947 0.361 ----- 0.077 -0.938 -0.058 RESID 6 (Y): 4.817 -0.295 ----- 0.875 0.116 0.656 RESID 7 (R): 0.341 -0.128 ----- 1.378 0.341 0.484 RESID 8 (Q): -0.639 -0.014 ----- -0.787 0.275 0.385 RESID 9 (S): -3.274 0.055 ----- -0.072 0.338 -0.030 RESID 10 (L): -2.220 0.074 ----- -0.294 -0.369 0.367 RESID 11 (E): 0.673 -0.019 ----- 0.246 0.076 -0.099 RESID 12 (I): -2.026 -0.402 ----- 0.275 1.478 -0.044 RESID 13 (I): -1.680 -0.183 ----- 0.544 0.160 0.243 RESID 14 (S): -1.831 -0.122 ----- 0.546 -0.749 0.773 RESID 15 (R): -1.988 0.033 ----- 0.094 -0.224 0.046 RESID 16 (Y): -2.055 0.012 ----- -0.307 0.179 0.335 RESID 17 (L): -0.755 -0.378 ----- 1.170 -1.113 -0.043 RESID 18 (R): -3.398 -0.060 ----- 1.088 0.112 -0.049 RESID 19 (E): 0.888 0.120 ----- -0.014 0.883 -0.120 RESID 20 (Q): 1.392 -0.200 ----- 0.197 0.645 0.028 RESID 21 (A): -2.753 -0.094 ----- -0.200 0.887 0.313 RESID 22 (T): -3.180 0.085 ----- -0.356 1.161 0.356 RESID 23 (G): 0.138 ----- ----- 0.041 ----- 0.250 RESID 24 (A): 0.917 -0.148 ----- -0.288 -1.284 0.254 RESID 25 (K): -0.914 -0.006 ----- -1.066 0.876 -0.106 RESID 26 (D): 2.668 0.137 ----- -1.489 -0.359 0.067 RESID 27 (T): 3.016 -0.169 ----- -0.521 0.177 0.190 RESID 28 (K): 1.915 -0.345 ----- 1.610 -0.739 -0.175 RESID 29 (P): ----- -0.069 ----- 0.364 -0.309 ----- RESID 30 (M): -3.545 -0.089 ----- 1.751 3.208 0.008 RESID 31 (G): -3.651 ----- ----- -2.126 ----- 0.720 RESID 32 (R): -1.633 -0.300 ----- 0.452 -1.027 -0.190 RESID 33 (S): 5.203 -0.300 ----- 0.038 -2.582 0.904 RESID 34 (G): -1.861 ----- ----- -0.187 ----- -0.041 RESID 35 (A): -3.288 0.172 ----- -0.426 0.009 -0.029 RESID 36 (T): 0.781 -0.016 ----- 0.098 -0.334 0.472 RESID 37 (S): 0.798 -0.176 ----- 0.534 -0.427 0.491 RESID 38 (R): -1.621 -0.103 ----- 0.474 -0.393 0.468 RESID 39 (K): -0.220 0.164 ----- -0.439 0.594 -0.406 RESID 40 (A): 3.254 -0.098 ----- 0.434 0.188 1.035 RESID 41 (L): -0.271 0.103 ----- 0.069 -0.108 0.605 RESID 42 (E): 1.403 -0.073 ----- 0.053 0.155 -0.533 RESID 43 (T): -1.319 -0.273 ----- 0.495 -0.513 0.011 RESID 44 (L): 1.506 -0.192 ----- 0.350 -0.192 0.044 RESID 45 (R): -2.676 -0.239 ----- 0.091 0.024 0.379 RESID 46 (R): -1.266 0.077 ----- -0.385 0.301 -0.758 RESID 47 (V): 1.647 -0.315 ----- -0.306 -0.014 0.774 RESID 48 (G): 0.708 ----- ----- -0.827 ----- 0.523 RESID 49 (D): -1.188 -0.007 ----- -0.148 0.171 -0.686 RESID 50 (G): -1.227 ----- ----- -0.404 ----- -0.389 RESID 51 (V): -1.086 0.233 ----- -0.332 -0.048 -0.312 RESID 52 (Q): 0.100 -0.115 ----- 1.130 1.087 0.026 RESID 53 (R): -2.671 0.131 ----- 0.366 0.253 -0.478 RESID 54 (N): 1.112 -0.073 ----- -0.549 0.023 0.221 RESID 55 (H): -2.837 0.246 ----- -2.424 -2.050 -0.680 RESID 56 (E): 0.806 0.089 ----- 1.487 0.677 -1.188 RESID 57 (T): -0.487 -0.061 ----- 0.712 -0.642 0.408 RESID 58 (A): 3.162 -0.001 ----- 0.362 -0.564 0.737 RESID 59 (F): 0.444 0.371 ----- -1.879 -2.970 0.754 RESID 60 (Q): 1.194 0.018 ----- -0.083 0.084 -0.031 RESID 61 (G): 0.499 ----- ----- 0.296 ----- -0.060 RESID 62 (M): 1.577 -0.411 ----- 1.038 0.589 0.275 RESID 63 (L): -3.028 0.091 ----- -0.688 0.413 -0.454 RESID 64 (R): -1.172 0.013 ----- -0.173 0.085 -0.015 RESID 65 (K): -1.487 -0.046 ----- -0.490 -0.096 -0.292 RESID 66 (L): 0.099 -0.004 ----- -1.079 0.447 -0.128 RESID 67 (D): 1.266 0.217 ----- -0.774 -0.294 0.070 RESID 68 (I): -0.681 -0.125 ----- -0.129 0.914 -0.114 RESID 69 (K): -1.251 0.059 ----- 0.619 0.870 0.831 RESID 70 (N): -0.422 -0.087 ----- -0.267 -0.266 -0.320 RESID 71 (E): -1.520 0.058 ----- -0.391 -0.099 -0.044 RESID 72 (D): 2.331 0.088 ----- -0.460 -0.619 0.058 RESID 73 (D): 0.395 0.143 ----- -1.016 1.331 0.259 RESID 74 (V): -2.575 0.061 ----- -1.016 -0.442 0.201 RESID 75 (K): -0.468 0.041 ----- 0.687 0.422 -0.254 RESID 76 (S): -2.018 0.193 ----- -1.107 0.129 0.007 RESID 77 (L): 1.041 0.188 ----- -0.702 0.160 -0.178 RESID 78 (S): 1.376 -0.174 ----- 0.532 -0.782 0.371 RESID 79 (R): -1.323 -0.054 ----- 0.152 0.092 -0.039 RESID 80 (V): -3.451 0.274 ----- -2.022 0.583 0.169 RESID 81 (M): -0.846 -0.061 ----- 0.807 1.152 -0.170 RESID 82 (I): -1.735 -0.027 ----- -1.293 0.461 -0.143 RESID 83 (H): 1.722 -0.074 ----- -1.056 -0.174 -0.011 RESID 84 (V): -3.984 -0.029 ----- -1.745 0.538 -0.040 RESID 85 (F): 0.667 0.187 ----- -0.409 1.864 0.236 RESID 86 (S): -0.386 -0.035 ----- -0.427 -0.315 -0.037 RESID 87 (D): -1.246 -0.183 ----- -0.065 -1.011 0.607 RESID 88 (G): -5.582 ----- ----- 0.266 ----- -0.380 RESID 89 (V): 1.645 -0.017 ----- -0.069 0.387 0.466 RESID 90 (T): 10.345 0.015 ----- -1.112 1.182 -0.043 RESID 91 (N): ----- -0.091 ----- -0.111 1.529 0.923 RESID 92 (W): 2.260 0.523 ----- 1.072 3.098 1.142 RESID 93 (G): 1.300 ----- ----- 0.648 ----- 0.460 RESID 94 (R): 1.394 -0.095 ----- 0.627 0.862 0.526 RESID 95 (I): 0.062 -0.335 ----- 1.637 0.612 -0.508 RESID 96 (V): -0.873 0.032 ----- -0.151 -0.158 1.160 RESID 97 (T): 4.730 -0.186 ----- 1.126 -1.435 0.572 RESID 98 (L): -0.798 -0.238 ----- 0.595 -0.634 -0.042 RESID 99 (I): 0.167 -0.184 ----- 0.725 0.868 0.067 RESID 100 (S): -0.768 0.072 ----- 0.982 -0.154 0.316 RESID 101 (F): 0.784 -0.673 ----- 0.605 -1.038 0.388 RESID 102 (G): -0.809 ----- ----- 1.186 ----- 0.024 RESID 103 (A): -0.231 -0.165 ----- 0.897 -0.096 0.147 RESID 104 (F): 0.456 -0.231 ----- 1.351 0.617 -0.105 RESID 105 (V): 1.048 0.034 ----- -0.042 -0.152 0.385 RESID 106 (A): 0.942 -0.101 ----- 0.067 -0.038 0.454 RESID 107 (K): -2.274 -0.098 ----- 0.673 -0.249 0.305 RESID 108 (H): 1.296 -0.037 ----- 0.283 0.288 -0.040 RESID 109 (L): -2.177 -0.170 ----- -1.125 -1.953 0.198 RESID 110 (K): -0.682 0.040 ----- -0.667 0.033 -0.152 RESID 111 (T): -0.573 0.026 ----- -0.158 -0.123 0.064 RESID 112 (I): -1.335 0.165 ----- -0.032 -0.566 -0.322 RESID 113 (N): 0.895 0.120 ----- -0.392 -0.731 -0.100 RESID 114 (Q): -0.287 0.396 ----- -0.908 2.599 0.211 RESID 115 (E): -1.277 -0.274 ----- -0.352 -0.368 1.127 RESID 116 (S): 1.220 0.044 ----- -0.585 -0.291 0.054 RESID 117 (S): -1.756 0.313 ----- -1.592 1.185 0.435 RESID 118 (I): 0.769 -0.107 ----- 0.930 -0.850 0.488 RESID 119 (E): -0.182 0.030 ----- 0.600 -1.808 0.498 RESID 120 (P): ----- -0.042 ----- 0.121 -1.299 ----- RESID 121 (L): 1.130 -0.067 ----- 0.801 -0.681 -0.296 RESID 122 (A): 0.940 -0.147 ----- 0.041 -0.204 0.607 RESID 123 (E): 1.426 -0.073 ----- 0.417 -0.262 0.429 RESID 124 (S): -0.342 0.201 ----- 0.432 0.012 0.348 RESID 125 (I): -1.306 -0.219 ----- 0.322 0.495 0.096 RESID 126 (T): 0.273 -0.519 ----- 1.491 -0.939 -0.109 RESID 127 (D): -1.877 -0.135 ----- 0.590 0.830 0.269 RESID 128 (V): -2.362 -0.133 ----- 0.205 -0.076 0.218 RESID 129 (L): -0.580 -0.190 ----- 0.255 0.426 0.282 RESID 130 (V): -2.633 -0.219 ----- 0.124 -0.235 0.447 RESID 131 (R): -4.343 0.184 ----- 0.289 -0.073 0.509 RESID 132 (T): -3.151 0.077 ----- 1.524 0.198 -0.102 RESID 133 (K): -3.299 0.238 ----- -1.262 -0.968 0.120 RESID 134 (R): -0.446 -0.148 ----- 0.345 0.084 -0.569 RESID 135 (D): -3.485 -0.039 ----- 0.985 0.808 -0.385 RESID 136 (W): 0.830 -0.620 ----- 3.615 -0.617 0.298 RESID 137 (L): -2.453 -0.450 ----- 0.121 1.382 0.341 RESID 138 (V): -0.773 -0.241 ----- 0.541 -0.294 0.851 RESID 139 (K): 2.596 -0.208 ----- 0.488 -0.559 -0.576 RESID 140 (Q): -0.296 -0.652 ----- -0.074 -3.040 -0.684 RESID 141 (R): -7.495 -0.090 ----- 0.826 -1.845 0.400 RESID 142 (G): -0.164 ----- ----- -1.318 ----- 0.181 RESID 143 (W): 3.790 -0.232 ----- 1.228 -0.949 1.193 RESID 144 (D): -0.262 -0.041 ----- 0.288 -0.741 0.142 RESID 145 (G): 1.329 ----- ----- -0.105 ----- -1.063 RESID 146 (F): 2.190 -1.433 ----- -0.525 -0.710 -0.799 RESID 147 (V): -1.104 -0.328 ----- 0.197 0.540 0.140 RESID 148 (E): -0.379 0.017 ----- 0.636 0.425 0.211 RESID 149 (F): 0.825 0.070 ----- 0.141 -0.507 0.571 RESID 150 (F): -0.469 -0.111 ----- 0.030 -0.227 -0.403 RESID 151 (H): 4.885 -0.069 ----- 0.227 1.751 0.201 RESID 152 (V): -3.519 -0.128 ----- -3.184 0.093 -0.025 RESID 153 (E): 4.773 -0.222 ----- 0.914 0.650 -0.006 RESID 154 (D): -0.499 -0.044 ----- -0.933 -0.338 0.409 RESID 155 (L): -0.127 0.057 ----- -1.547 1.226 -0.153 RESID 156 (E): -0.027 -0.006 ----- 0.285 0.053 -0.070 RESID 157 (G): 2.429 ----- ----- 0.884 ----- 0.176 RESID 158 (G): -1.980 ----- ----- 0.465 ----- 0.091 RESID 159 (H): -2.684 -0.399 ----- 0.775 -3.636 -0.160 RESID 161 (H): 6.550 -0.273 ----- ----- ----- 0.261 DATA CS_STAT_INFO N RMS: 2.295 ppm Count: 155 Average Difference: 0.232 +/- 2.290 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 172 Average Difference: 0.024 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.881 ppm Count: 158 Average Difference: -0.050 +/- 0.882 ppm DATA CS_STAT_INFO CB RMS: 0.988 ppm Count: 145 Average Difference: 0.047 +/- 0.990 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 156 Average Difference: -0.126 +/- 0.420 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.333 4.333 4.245 0.088 RESID 2 (E): CA 56.183 56.183 56.208 -0.025 RESID 2 (E): CB 30.150 30.150 29.992 0.158 RESID 3 (D): N 122.553 122.553 122.777 -0.224 RESID 3 (D): HA 4.729 4.729 4.801 -0.072 RESID 3 (D): CA 53.659 53.659 53.808 -0.149 RESID 3 (D): CB 41.319 41.319 42.989 -1.670 RESID 3 (D): H 8.437 8.437 8.483 -0.046 RESID 4 (E): N 125.121 125.121 124.547 0.574 RESID 4 (E): HA 4.235 4.235 4.034 0.201 RESID 4 (E): CA 58.915 58.915 59.602 -0.687 RESID 4 (E): CB 29.274 29.274 29.105 0.169 RESID 4 (E): H 8.726 8.726 9.013 -0.287 RESID 5 (L): N 120.976 120.976 119.531 1.445 RESID 5 (L): HA 4.517 4.517 4.246 0.271 RESID 5 (L): CA 57.939 57.939 57.342 0.597 RESID 5 (L): CB 40.917 40.917 41.480 -0.563 RESID 5 (L): H 8.381 8.381 8.167 0.214 RESID 6 (Y): N 123.977 123.977 119.972 4.005 RESID 6 (Y): HA 3.865 3.865 4.181 -0.316 RESID 6 (Y): CA 62.721 62.721 62.076 0.645 RESID 6 (Y): CB 38.475 38.475 38.482 -0.007 RESID 6 (Y): H 8.342 8.342 7.768 0.574 RESID 7 (R): N 118.301 118.301 118.337 -0.036 RESID 7 (R): HA 3.828 3.828 3.989 -0.161 RESID 7 (R): CA 59.619 59.619 58.857 0.762 RESID 7 (R): CB 29.720 29.720 29.186 0.534 RESID 7 (R): H 8.452 8.452 8.306 0.146 RESID 8 (Q): N 119.421 119.421 119.739 -0.318 RESID 8 (Q): HA 3.944 3.944 4.025 -0.081 RESID 8 (Q): CA 58.827 58.827 59.209 -0.382 RESID 8 (Q): CB 28.918 28.918 28.530 0.387 RESID 8 (Q): H 8.894 8.894 8.002 0.892 RESID 9 (S): N 113.384 113.384 116.794 -3.410 RESID 9 (S): HA 4.007 4.007 4.001 0.006 RESID 9 (S): CA 62.117 62.117 62.278 -0.161 RESID 9 (S): CB 63.544 63.544 63.105 0.439 RESID 9 (S): H 8.018 8.018 8.308 -0.290 RESID 10 (L): N 121.112 121.112 123.487 -2.375 RESID 10 (L): HA 4.130 4.130 4.146 -0.016 RESID 10 (L): CA 57.022 57.022 57.542 -0.520 RESID 10 (L): CB 41.146 41.146 41.684 -0.538 RESID 10 (L): H 8.599 8.599 8.182 0.417 RESID 11 (E): N 120.653 120.653 119.974 0.679 RESID 11 (E): HA 3.914 3.914 3.993 -0.079 RESID 11 (E): CA 59.627 59.627 59.334 0.293 RESID 11 (E): CB 29.298 29.298 29.280 0.018 RESID 11 (E): H 7.806 7.806 7.968 -0.162 RESID 12 (I): N 117.297 117.297 119.886 -2.589 RESID 12 (I): HA 3.121 3.121 3.565 -0.444 RESID 12 (I): CA 65.774 65.774 65.690 0.084 RESID 12 (I): CB 39.143 39.143 37.695 1.448 RESID 12 (I): H 7.401 7.401 8.096 -0.695 RESID 13 (I): N 117.560 117.560 119.137 -1.577 RESID 13 (I): HA 3.302 3.302 3.456 -0.154 RESID 13 (I): CA 66.420 66.420 65.903 0.517 RESID 13 (I): CB 37.714 37.714 37.550 0.164 RESID 13 (I): H 8.378 8.378 8.200 0.178 RESID 14 (S): N 113.892 113.892 115.700 -1.808 RESID 14 (S): HA 3.889 3.889 3.962 -0.073 RESID 14 (S): CA 62.310 62.310 61.764 0.546 RESID 14 (S): CB 62.282 62.282 62.983 -0.701 RESID 14 (S): H 9.048 9.048 8.328 0.720 RESID 15 (R): N 118.890 118.890 121.002 -2.112 RESID 15 (R): HA 4.033 4.033 3.895 0.138 RESID 15 (R): CA 59.496 59.496 59.821 -0.325 RESID 15 (R): CB 29.727 29.727 30.147 -0.420 RESID 15 (R): H 7.655 7.655 7.830 -0.175 RESID 16 (Y): N 119.757 119.757 120.936 -1.179 RESID 16 (Y): HA 4.146 4.146 4.121 0.025 RESID 16 (Y): CA 61.265 61.265 61.835 -0.570 RESID 16 (Y): CB 38.495 38.495 38.272 0.223 RESID 16 (Y): H 8.351 8.351 8.195 0.156 RESID 17 (L): N 118.494 118.494 119.404 -0.910 RESID 17 (L): HA 3.375 3.375 3.819 -0.444 RESID 17 (L): CA 59.627 59.627 58.618 1.009 RESID 17 (L): CB 39.949 39.949 41.128 -1.179 RESID 17 (L): H 8.578 8.578 8.674 -0.096 RESID 18 (R): N 115.962 115.962 118.981 -3.019 RESID 18 (R): HA 3.858 3.858 3.923 -0.065 RESID 18 (R): CA 60.233 60.233 58.652 1.581 RESID 18 (R): CB 29.993 29.993 29.422 0.571 RESID 18 (R): H 8.044 8.044 8.191 -0.147 RESID 19 (E): N 120.998 120.998 119.529 1.469 RESID 19 (E): HA 4.153 4.153 4.018 0.135 RESID 19 (E): CA 58.857 58.857 59.300 -0.443 RESID 19 (E): CB 29.661 29.661 29.191 0.470 RESID 19 (E): H 8.268 8.268 8.651 -0.383 RESID 20 (Q): N 119.903 119.903 117.977 1.926 RESID 20 (Q): HA 3.715 3.715 3.969 -0.254 RESID 20 (Q): CA 58.008 58.008 57.970 0.038 RESID 20 (Q): CB 28.666 28.666 28.102 0.563 RESID 20 (Q): H 8.193 8.193 7.953 0.240 RESID 21 (A): N 117.771 117.771 119.949 -2.178 RESID 21 (A): HA 3.985 3.985 4.089 -0.104 RESID 21 (A): CA 54.397 54.397 54.443 -0.046 RESID 21 (A): CB 20.022 20.022 18.808 1.214 RESID 21 (A): H 7.883 7.883 8.083 -0.200 RESID 22 (T): N 103.721 103.721 109.671 -5.950 RESID 22 (T): HA 4.279 4.279 4.231 0.048 RESID 22 (T): CA 62.357 62.357 62.755 -0.398 RESID 22 (T): CB 71.071 71.071 70.503 0.568 RESID 22 (T): H 8.024 8.024 8.024 0.000 RESID 23 (G): N 111.610 111.610 110.825 0.785 RESID 23 (G): CA 45.574 45.574 45.376 0.198 RESID 23 (G): H 8.155 8.155 7.901 0.254 RESID 24 (A): N 123.004 123.004 120.572 2.432 RESID 24 (A): HA 4.526 4.526 4.604 -0.078 RESID 24 (A): CA 50.763 50.763 51.314 -0.551 RESID 24 (A): CB 20.186 20.186 21.374 -1.188 RESID 24 (A): H 7.763 7.763 7.635 0.128 RESID 25 (K): N 121.392 121.392 119.945 1.447 RESID 25 (K): HA 4.181 4.181 4.773 -0.592 RESID 25 (K): CA 55.729 55.729 54.929 0.800 RESID 25 (K): CB 33.175 33.175 33.427 -0.252 RESID 25 (K): H 8.349 8.349 8.191 0.158 RESID 26 (D): N 124.433 124.433 121.905 2.528 RESID 26 (D): HA 4.618 4.618 4.753 -0.135 RESID 26 (D): CA 53.735 53.735 53.430 0.305 RESID 26 (D): CB 41.402 41.402 42.313 -0.911 RESID 26 (D): H 8.803 8.803 8.448 0.355 RESID 27 (T): N 116.332 116.332 114.559 1.773 RESID 27 (T): HA 4.249 4.249 4.458 -0.209 RESID 27 (T): CA 61.268 61.268 60.721 0.547 RESID 27 (T): CB 68.993 68.993 68.964 0.029 RESID 27 (T): H 8.363 8.363 8.224 0.139 RESID 28 (K): N 125.551 125.551 123.898 1.653 RESID 28 (K): HA 4.437 4.437 4.513 -0.076 RESID 28 (K): CA 55.188 55.188 54.716 0.472 RESID 28 (K): CB 31.409 31.409 32.607 -1.198 RESID 28 (K): H 8.346 8.346 8.335 0.011 RESID 29 (P): HA 4.392 4.392 4.301 0.091 RESID 29 (P): CA 63.164 63.164 63.402 -0.238 RESID 29 (P): CB 31.904 31.904 32.129 -0.225 RESID 30 (M): N 121.136 121.136 123.941 -2.805 RESID 30 (M): HA 4.381 4.381 4.486 -0.105 RESID 30 (M): CA 55.229 55.229 54.765 0.464 RESID 30 (M): CB 33.819 33.819 33.528 0.291 RESID 30 (M): H 8.585 8.585 8.083 0.502 RESID 31 (G): N 109.849 109.849 106.482 3.367 RESID 31 (G): CA 44.983 44.983 44.200 0.783 RESID 31 (G): H 8.930 8.930 8.377 0.553 RESID 32 (R): N 121.001 121.001 118.282 2.719 RESID 32 (R): HA 4.239 4.239 3.997 0.242 RESID 32 (R): CA 56.755 56.755 58.137 -1.382 RESID 32 (R): CB 30.110 30.110 29.968 0.142 RESID 32 (R): H 8.447 8.447 8.632 -0.185 RESID 33 (S): N 119.991 119.991 117.922 2.069 RESID 33 (S): HA 4.386 4.386 4.577 -0.191 RESID 33 (S): CA 58.502 58.502 57.627 0.875 RESID 33 (S): CB 62.609 62.609 63.111 -0.502 RESID 33 (S): H 8.667 8.667 8.170 0.497 RESID 34 (G): N 108.582 108.582 113.476 -4.894 RESID 34 (G): CA 46.637 46.637 47.285 -0.647 RESID 34 (G): H 8.216 8.216 8.205 0.011 RESID 35 (A): N 123.445 123.445 124.274 -0.829 RESID 35 (A): HA 4.193 4.193 3.973 0.220 RESID 35 (A): CA 54.770 54.770 55.195 -0.425 RESID 35 (A): CB 18.437 18.437 18.002 0.435 RESID 35 (A): H 8.506 8.506 8.606 -0.100 RESID 36 (T): N 115.716 115.716 115.746 -0.030 RESID 36 (T): HA 3.919 3.919 3.951 -0.032 RESID 36 (T): CA 67.249 67.249 66.292 0.957 RESID 36 (T): CB 68.225 68.225 68.494 -0.269 RESID 36 (T): H 8.262 8.262 8.165 0.097 RESID 37 (S): N 117.911 117.911 117.587 0.324 RESID 37 (S): HA 3.869 3.869 4.032 -0.163 RESID 37 (S): CA 62.333 62.333 62.180 0.153 RESID 37 (S): CB 62.333 62.333 62.930 -0.597 RESID 37 (S): H 8.389 8.389 8.142 0.247 RESID 38 (R): N 120.924 120.924 122.440 -1.516 RESID 38 (R): HA 3.901 3.901 4.051 -0.150 RESID 38 (R): CA 59.923 59.923 58.503 1.420 RESID 38 (R): CB 29.759 29.759 29.650 0.109 RESID 38 (R): H 8.278 8.278 7.897 0.381 RESID 39 (K): N 119.172 119.172 119.954 -0.782 RESID 39 (K): HA 4.151 4.151 4.263 -0.112 RESID 39 (K): CA 59.086 59.086 59.550 -0.464 RESID 39 (K): CB 32.807 32.807 32.345 0.462 RESID 39 (K): H 7.930 7.930 8.319 -0.389 RESID 40 (A): N 125.586 125.586 123.046 2.540 RESID 40 (A): HA 4.175 4.175 4.283 -0.108 RESID 40 (A): CA 55.633 55.633 55.126 0.507 RESID 40 (A): CB 18.675 18.675 18.595 0.080 RESID 40 (A): H 9.192 9.192 8.428 0.764 RESID 41 (L): N 120.080 120.080 119.595 0.485 RESID 41 (L): HA 3.930 3.930 3.963 -0.033 RESID 41 (L): CA 58.169 58.169 57.980 0.189 RESID 41 (L): CB 41.683 41.683 41.873 -0.191 RESID 41 (L): H 8.209 8.209 7.989 0.220 RESID 42 (E): N 117.875 117.875 117.543 0.332 RESID 42 (E): HA 3.977 3.977 4.113 -0.136 RESID 42 (E): CA 59.335 59.335 59.169 0.166 RESID 42 (E): CB 29.176 29.176 29.103 0.073 RESID 42 (E): H 8.197 8.197 8.375 -0.178 RESID 43 (T): N 116.912 116.912 117.926 -1.014 RESID 43 (T): HA 3.793 3.793 3.969 -0.176 RESID 43 (T): CA 67.517 67.517 67.224 0.293 RESID 43 (T): CB 68.089 68.089 68.317 -0.228 RESID 43 (T): H 8.183 8.183 8.222 -0.039 RESID 44 (L): N 123.099 123.099 120.066 3.033 RESID 44 (L): HA 3.699 3.699 3.998 -0.299 RESID 44 (L): CA 58.261 58.261 58.266 -0.005 RESID 44 (L): CB 40.988 40.988 41.116 -0.128 RESID 44 (L): H 8.509 8.509 8.690 -0.181 RESID 45 (R): N 116.885 116.885 118.765 -1.880 RESID 45 (R): HA 4.125 4.125 4.351 -0.226 RESID 45 (R): CA 59.617 59.617 59.008 0.609 RESID 45 (R): CB 30.423 30.423 29.979 0.444 RESID 45 (R): H 8.398 8.398 7.504 0.894 RESID 46 (R): N 117.297 117.297 120.915 -3.618 RESID 46 (R): HA 4.229 4.229 4.022 0.207 RESID 46 (R): CA 58.427 58.427 59.024 -0.597 RESID 46 (R): CB 30.408 30.408 30.038 0.370 RESID 46 (R): H 7.421 7.421 8.239 -0.818 RESID 47 (V): N 114.304 114.304 111.210 3.094 RESID 47 (V): HA 4.094 4.094 4.334 -0.240 RESID 47 (V): CA 63.242 63.242 63.703 -0.460 RESID 47 (V): CB 32.378 32.378 32.351 0.027 RESID 47 (V): H 8.515 8.515 7.828 0.687 RESID 48 (G): N 110.132 110.132 109.601 0.531 RESID 48 (G): CA 46.588 46.588 47.665 -1.077 RESID 48 (G): H 8.890 8.890 8.198 0.692 RESID 49 (D): N 121.292 121.292 122.686 -1.394 RESID 49 (D): HA 4.456 4.456 4.416 0.040 RESID 49 (D): CA 57.787 57.787 57.884 -0.097 RESID 49 (D): CB 40.912 40.912 40.705 0.207 RESID 49 (D): H 7.392 7.392 7.938 -0.546 RESID 50 (G): N 106.682 106.682 108.225 -1.543 RESID 50 (G): CA 46.932 46.932 47.387 -0.455 RESID 50 (G): H 8.132 8.132 8.303 -0.171 RESID 51 (V): N 121.747 121.747 123.045 -1.298 RESID 51 (V): HA 3.944 3.944 3.649 0.295 RESID 51 (V): CA 66.355 66.355 66.552 -0.197 RESID 51 (V): CB 31.594 31.594 31.484 0.110 RESID 51 (V): H 7.476 7.476 8.261 -0.785 RESID 52 (Q): N 118.494 118.494 118.755 -0.261 RESID 52 (Q): HA 3.913 3.913 4.110 -0.197 RESID 52 (Q): CA 60.391 60.391 59.661 0.730 RESID 52 (Q): CB 29.682 29.682 28.768 0.914 RESID 52 (Q): H 8.439 8.439 8.388 0.051 RESID 53 (R): N 116.807 116.807 118.632 -1.825 RESID 53 (R): HA 4.163 4.163 4.071 0.092 RESID 53 (R): CA 59.086 59.086 59.553 -0.467 RESID 53 (R): CB 30.009 30.009 30.305 -0.296 RESID 53 (R): H 7.873 7.873 8.375 -0.502 RESID 54 (N): N 116.356 116.356 114.611 1.745 RESID 54 (N): HA 4.448 4.448 4.648 -0.200 RESID 54 (N): CA 54.694 54.694 55.118 -0.424 RESID 54 (N): CB 38.302 38.302 38.584 -0.282 RESID 54 (N): H 8.123 8.123 8.036 0.087 RESID 55 (H): N 114.809 114.809 117.899 -3.090 RESID 55 (H): HA 4.504 4.504 4.407 0.097 RESID 55 (H): CA 55.949 55.949 58.053 -2.104 RESID 55 (H): CB 28.341 28.341 30.406 -2.065 RESID 55 (H): H 7.558 7.558 8.572 -1.014 RESID 56 (E): N 121.943 121.943 121.221 0.722 RESID 56 (E): HA 3.640 3.640 4.055 -0.415 RESID 56 (E): CA 61.360 61.360 60.391 0.969 RESID 56 (E): CB 30.006 30.006 29.450 0.556 RESID 56 (E): H 7.071 7.071 8.575 -1.504 RESID 57 (T): N 112.827 112.827 113.398 -0.571 RESID 57 (T): HA 3.984 3.984 4.110 -0.126 RESID 57 (T): CA 66.247 66.247 65.537 0.710 RESID 57 (T): CB 68.002 68.002 68.589 -0.587 RESID 57 (T): H 8.324 8.324 8.459 -0.135 RESID 58 (A): N 126.520 126.520 123.909 2.611 RESID 58 (A): HA 4.147 4.147 4.110 0.037 RESID 58 (A): CA 54.707 54.707 54.512 0.195 RESID 58 (A): CB 17.734 17.734 18.018 -0.284 RESID 58 (A): H 7.910 7.910 7.539 0.371 RESID 59 (F): N 119.326 119.326 118.633 0.693 RESID 59 (F): HA 4.518 4.518 4.002 0.516 RESID 59 (F): CA 56.946 56.946 60.461 -3.515 RESID 59 (F): CB 34.583 34.583 37.672 -3.089 RESID 59 (F): H 9.017 9.017 8.243 0.774 RESID 60 (Q): N 119.670 119.670 117.795 1.875 RESID 60 (Q): HA 4.232 4.232 4.191 0.041 RESID 60 (Q): CA 59.359 59.359 59.240 0.119 RESID 60 (Q): CB 28.009 28.009 27.951 0.058 RESID 60 (Q): H 8.678 8.678 8.843 -0.165 RESID 61 (G): N 106.140 106.140 106.556 -0.416 RESID 61 (G): CA 47.085 47.085 47.017 0.068 RESID 61 (G): H 7.975 7.975 7.817 0.158 RESID 62 (M): N 120.973 120.973 120.258 0.715 RESID 62 (M): HA 4.080 4.080 4.213 -0.133 RESID 62 (M): CA 58.752 58.752 58.095 0.657 RESID 62 (M): CB 33.824 33.824 32.610 1.214 RESID 62 (M): H 8.007 8.007 7.594 0.413 RESID 63 (L): N 119.043 119.043 120.332 -1.289 RESID 63 (L): HA 4.139 4.139 4.042 0.097 RESID 63 (L): CA 57.645 57.645 58.248 -0.603 RESID 63 (L): CB 42.173 42.173 41.072 1.101 RESID 63 (L): H 8.394 8.394 8.533 -0.139 RESID 64 (R): N 117.294 117.294 117.837 -0.543 RESID 64 (R): HA 4.090 4.090 4.098 -0.008 RESID 64 (R): CA 58.551 58.551 58.549 0.002 RESID 64 (R): CB 29.772 29.772 30.068 -0.296 RESID 64 (R): H 7.912 7.912 8.129 -0.217 RESID 65 (K): N 116.840 116.840 117.396 -0.556 RESID 65 (K): HA 4.165 4.165 4.330 -0.165 RESID 65 (K): CA 57.175 57.175 57.025 0.150 RESID 65 (K): CB 32.299 32.299 33.157 -0.858 RESID 65 (K): H 7.506 7.506 7.697 -0.191 RESID 66 (L): N 119.257 119.257 119.442 -0.185 RESID 66 (L): HA 4.232 4.232 4.391 -0.159 RESID 66 (L): CA 55.442 55.442 55.904 -0.462 RESID 66 (L): CB 43.042 43.042 42.709 0.333 RESID 66 (L): H 7.736 7.736 7.742 -0.006 RESID 67 (D): N 119.743 119.743 119.400 0.343 RESID 67 (D): HA 4.457 4.457 4.356 0.101 RESID 67 (D): CA 53.850 53.850 54.844 -0.994 RESID 67 (D): CB 40.195 40.195 40.504 -0.309 RESID 67 (D): H 8.068 8.068 8.107 -0.039 RESID 68 (I): N 120.055 120.055 123.173 -3.118 RESID 68 (I): HA 3.870 3.870 4.084 -0.214 RESID 68 (I): CA 61.524 61.524 61.154 0.370 RESID 68 (I): CB 37.986 37.986 37.809 0.177 RESID 68 (I): H 8.275 8.275 8.773 -0.498 RESID 69 (K): N 126.186 126.186 127.712 -1.526 RESID 69 (K): HA 4.481 4.481 4.479 0.002 RESID 69 (K): CA 56.304 56.304 55.680 0.624 RESID 69 (K): CB 34.136 34.136 33.234 0.902 RESID 69 (K): H 9.722 9.722 9.165 0.557 RESID 70 (N): N 115.056 115.056 115.825 -0.769 RESID 70 (N): HA 4.700 4.700 4.777 -0.077 RESID 70 (N): CA 51.977 51.977 52.203 -0.226 RESID 70 (N): CB 39.474 39.474 39.667 -0.193 RESID 70 (N): H 7.959 7.959 8.345 -0.386 RESID 71 (E): N 118.214 118.214 119.526 -1.312 RESID 71 (E): HA 3.967 3.967 3.892 0.075 RESID 71 (E): CA 59.354 59.354 60.066 -0.712 RESID 71 (E): CB 29.520 29.520 29.628 -0.108 RESID 71 (E): H 8.831 8.831 8.894 -0.063 RESID 72 (D): N 120.319 120.319 118.375 1.944 RESID 72 (D): HA 4.422 4.422 4.334 0.088 RESID 72 (D): CA 57.036 57.036 57.458 -0.422 RESID 72 (D): CB 39.945 39.945 40.637 -0.692 RESID 72 (D): H 8.167 8.167 8.038 0.129 RESID 73 (D): N 119.793 119.793 119.269 0.524 RESID 73 (D): HA 4.521 4.521 4.423 0.098 RESID 73 (D): CA 56.337 56.337 57.441 -1.104 RESID 73 (D): CB 41.927 41.927 40.679 1.248 RESID 73 (D): H 8.153 8.153 7.810 0.343 RESID 74 (V): N 117.572 117.572 120.251 -2.679 RESID 74 (V): HA 3.714 3.714 3.647 0.067 RESID 74 (V): CA 65.498 65.498 66.439 -0.941 RESID 74 (V): CB 31.077 31.077 31.570 -0.493 RESID 74 (V): H 7.629 7.629 7.389 0.240 RESID 75 (K): N 119.403 119.403 118.329 1.074 RESID 75 (K): HA 4.154 4.154 4.145 0.009 RESID 75 (K): CA 59.034 59.034 59.008 0.027 RESID 75 (K): CB 31.909 31.909 32.440 -0.531 RESID 75 (K): H 7.961 7.961 7.971 -0.010 RESID 76 (S): N 114.355 114.355 116.519 -2.164 RESID 76 (S): HA 4.453 4.453 4.276 0.177 RESID 76 (S): CA 60.061 60.061 62.136 -2.075 RESID 76 (S): CB 63.023 63.023 63.030 -0.007 RESID 76 (S): H 7.919 7.919 8.170 -0.251 RESID 77 (L): N 121.954 121.954 121.357 0.597 RESID 77 (L): HA 4.230 4.230 4.056 0.174 RESID 77 (L): CA 56.764 56.764 57.625 -0.861 RESID 77 (L): CB 41.695 41.695 41.138 0.557 RESID 77 (L): H 7.883 7.883 8.265 -0.382 RESID 78 (S): N 115.268 115.268 114.965 0.303 RESID 78 (S): HA 3.962 3.962 4.118 -0.156 RESID 78 (S): CA 62.337 62.337 61.600 0.737 RESID 78 (S): CB 62.218 62.218 62.766 -0.548 RESID 78 (S): H 8.185 8.185 7.824 0.361 RESID 79 (R): N 119.021 119.021 121.403 -2.382 RESID 79 (R): HA 4.090 4.090 4.070 0.020 RESID 79 (R): CA 58.849 58.849 58.310 0.538 RESID 79 (R): CB 29.930 29.930 29.266 0.664 RESID 79 (R): H 7.684 7.684 7.941 -0.257 RESID 80 (V): N 116.979 116.979 121.101 -4.122 RESID 80 (V): HA 3.953 3.953 3.884 0.069 RESID 80 (V): CA 64.228 64.228 66.299 -2.071 RESID 80 (V): CB 32.210 32.210 31.733 0.477 RESID 80 (V): H 7.479 7.479 7.465 0.014 RESID 81 (M): N 117.822 117.822 118.031 -0.209 RESID 81 (M): HA 4.053 4.053 4.199 -0.146 RESID 81 (M): CA 58.322 58.322 57.427 0.895 RESID 81 (M): CB 32.555 32.555 31.488 1.067 RESID 81 (M): H 8.104 8.104 8.189 -0.085 RESID 82 (I): N 116.348 116.348 118.943 -2.595 RESID 82 (I): HA 3.815 3.815 3.739 0.076 RESID 82 (I): CA 63.653 63.653 64.863 -1.210 RESID 82 (I): CB 37.879 37.879 37.460 0.419 RESID 82 (I): H 7.789 7.789 8.294 -0.505 RESID 83 (H): N 118.994 118.994 118.504 0.490 RESID 83 (H): HA 4.409 4.409 4.377 0.032 RESID 83 (H): CA 58.245 58.245 58.901 -0.656 RESID 83 (H): CB 29.735 29.735 29.258 0.477 RESID 83 (H): H 7.543 7.543 7.511 0.032 RESID 84 (V): N 117.112 117.112 119.219 -2.107 RESID 84 (V): HA 3.631 3.631 3.723 -0.092 RESID 84 (V): CA 64.628 64.628 65.847 -1.219 RESID 84 (V): CB 31.904 31.904 31.691 0.213 RESID 84 (V): H 7.713 7.713 7.880 -0.167 RESID 85 (F): N 115.531 115.531 117.183 -1.652 RESID 85 (F): HA 4.733 4.733 4.485 0.248 RESID 85 (F): CA 57.326 57.326 58.294 -0.968 RESID 85 (F): CB 39.507 39.507 37.151 2.356 RESID 85 (F): H 7.743 7.743 7.757 -0.014 RESID 86 (S): N 114.812 114.812 114.810 0.002 RESID 86 (S): HA 4.275 4.275 4.548 -0.273 RESID 86 (S): CA 59.832 59.832 57.210 2.622 RESID 86 (S): CB 63.482 63.482 63.225 0.257 RESID 86 (S): H 7.634 7.634 7.813 -0.179 RESID 87 (D): N 120.986 120.986 122.080 -1.094 RESID 87 (D): HA 4.491 4.491 4.330 0.161 RESID 87 (D): CA 54.032 54.032 55.462 -1.431 RESID 87 (D): CB 40.411 40.411 40.772 -0.361 RESID 87 (D): H 8.043 8.043 8.340 -0.297 RESID 88 (G): N 108.171 108.171 104.772 3.399 RESID 88 (G): CA 44.981 44.981 44.903 0.078 RESID 88 (G): H 8.163 8.163 8.194 -0.031 RESID 89 (V): N 121.716 121.716 114.432 7.284 RESID 89 (V): HA 3.879 3.879 4.540 -0.661 RESID 89 (V): CA 62.471 62.471 60.203 2.268 RESID 89 (V): CB 32.418 32.418 34.111 -1.694 RESID 89 (V): H 7.886 7.886 7.240 0.646 RESID 90 (T): N 121.669 121.669 119.837 1.832 RESID 90 (T): HA 3.657 3.657 4.147 -0.490 RESID 90 (T): CA 62.473 62.473 62.433 0.040 RESID 90 (T): CB 68.528 68.528 67.698 0.829 RESID 90 (T): H 8.201 8.201 8.384 -0.183 RESID 91 (N): HA 4.162 4.162 4.543 -0.381 RESID 91 (N): CA 51.748 51.748 51.016 0.732 RESID 91 (N): CB 39.645 39.645 39.933 -0.288 RESID 91 (N): H 8.826 8.826 7.458 1.368 RESID 92 (W): N 118.437 118.437 118.977 -0.540 RESID 92 (W): HA 4.739 4.739 4.551 0.188 RESID 92 (W): CA 60.233 60.233 57.551 2.682 RESID 92 (W): CB 30.167 30.167 29.566 0.601 RESID 92 (W): H 8.942 8.942 7.861 1.081 RESID 93 (G): N 108.154 108.154 109.785 -1.631 RESID 93 (G): CA 47.544 47.544 46.647 0.897 RESID 93 (G): H 8.697 8.697 8.348 0.349 RESID 94 (R): N 122.547 122.547 120.455 2.092 RESID 94 (R): HA 4.072 4.072 3.792 0.280 RESID 94 (R): CA 58.556 58.556 59.003 -0.447 RESID 94 (R): CB 30.201 30.201 29.090 1.111 RESID 94 (R): H 8.353 8.353 8.158 0.195 RESID 95 (I): N 120.130 120.130 119.128 1.002 RESID 95 (I): HA 3.708 3.708 3.799 -0.091 RESID 95 (I): CA 65.511 65.511 62.613 2.898 RESID 95 (I): CB 37.486 37.486 36.487 0.999 RESID 95 (I): H 7.545 7.545 7.066 0.479 RESID 96 (V): N 119.403 119.403 121.350 -1.947 RESID 96 (V): HA 3.723 3.723 3.488 0.235 RESID 96 (V): CA 67.249 67.249 67.345 -0.096 RESID 96 (V): CB 31.001 31.001 31.188 -0.187 RESID 96 (V): H 8.990 8.990 8.097 0.893 RESID 97 (T): N 122.016 122.016 116.576 5.440 RESID 97 (T): HA 3.784 3.784 3.951 -0.167 RESID 97 (T): CA 68.159 68.159 66.684 1.475 RESID 97 (T): CB 67.212 67.212 68.515 -1.303 RESID 97 (T): H 8.605 8.605 8.322 0.283 RESID 98 (L): N 122.476 122.476 123.729 -1.253 RESID 98 (L): HA 3.805 3.805 4.092 -0.287 RESID 98 (L): CA 58.818 58.818 58.286 0.532 RESID 98 (L): CB 41.158 41.158 41.793 -0.635 RESID 98 (L): H 7.769 7.769 7.977 -0.208 RESID 99 (I): N 117.997 117.997 118.289 -0.292 RESID 99 (I): HA 3.509 3.509 3.585 -0.076 RESID 99 (I): CA 66.261 66.261 65.666 0.595 RESID 99 (I): CB 38.350 38.350 37.438 0.912 RESID 99 (I): H 8.175 8.175 8.158 0.017 RESID 100 (S): N 116.934 116.934 116.697 0.237 RESID 100 (S): HA 4.447 4.447 4.347 0.100 RESID 100 (S): CA 63.290 63.290 62.515 0.775 RESID 100 (S): CB 62.867 62.867 63.002 -0.134 RESID 100 (S): H 8.989 8.989 8.535 0.454 RESID 101 (F): N 124.640 124.640 122.463 2.177 RESID 101 (F): HA 3.420 3.420 3.798 -0.378 RESID 101 (F): CA 60.499 60.499 59.469 1.030 RESID 101 (F): CB 37.333 37.333 38.610 -1.277 RESID 101 (F): H 8.513 8.513 8.550 -0.037 RESID 102 (G): N 106.116 106.116 107.464 -1.348 RESID 102 (G): CA 48.166 48.166 47.098 1.068 RESID 102 (G): H 8.111 8.111 8.350 -0.239 RESID 103 (A): N 124.560 124.560 124.438 0.122 RESID 103 (A): HA 3.780 3.780 3.976 -0.196 RESID 103 (A): CA 55.646 55.646 54.720 0.926 RESID 103 (A): CB 18.476 18.476 18.613 -0.137 RESID 103 (A): H 8.437 8.437 8.342 0.095 RESID 104 (F): N 120.981 120.981 120.434 0.547 RESID 104 (F): HA 3.989 3.989 4.096 -0.107 RESID 104 (F): CA 62.258 62.258 61.658 0.600 RESID 104 (F): CB 39.949 39.949 39.291 0.658 RESID 104 (F): H 8.213 8.213 7.941 0.272 RESID 105 (V): N 120.473 120.473 119.000 1.473 RESID 105 (V): HA 3.236 3.236 3.484 -0.248 RESID 105 (V): CA 66.348 66.348 66.758 -0.410 RESID 105 (V): CB 30.720 30.720 30.993 -0.273 RESID 105 (V): H 8.513 8.513 8.284 0.229 RESID 106 (A): N 123.948 123.948 122.768 1.180 RESID 106 (A): HA 3.660 3.660 3.808 -0.148 RESID 106 (A): CA 55.607 55.607 55.502 0.105 RESID 106 (A): CB 18.003 18.003 18.032 -0.029 RESID 106 (A): H 8.807 8.807 8.136 0.671 RESID 107 (K): N 115.836 115.836 118.347 -2.511 RESID 107 (K): HA 3.733 3.733 3.823 -0.090 RESID 107 (K): CA 60.462 60.462 59.713 0.749 RESID 107 (K): CB 31.907 31.907 32.091 -0.184 RESID 107 (K): H 7.934 7.934 7.641 0.293 RESID 108 (H): N 120.459 120.459 119.272 1.187 RESID 108 (H): HA 4.212 4.212 4.281 -0.069 RESID 108 (H): CA 59.623 59.623 59.156 0.467 RESID 108 (H): CB 29.838 29.838 29.701 0.137 RESID 108 (H): H 7.254 7.254 7.417 -0.163 RESID 109 (L): N 118.336 118.336 120.545 -2.209 RESID 109 (L): HA 3.640 3.640 3.755 -0.115 RESID 109 (L): CA 56.945 56.945 58.099 -1.153 RESID 109 (L): CB 39.709 39.709 41.639 -1.930 RESID 109 (L): H 8.709 8.709 8.585 0.124 RESID 110 (K): N 118.036 118.036 118.805 -0.769 RESID 110 (K): HA 3.944 3.944 3.915 0.029 RESID 110 (K): CA 58.967 58.967 59.652 -0.685 RESID 110 (K): CB 32.220 32.220 32.234 -0.014 RESID 110 (K): H 7.752 7.752 8.278 -0.526 RESID 111 (T): N 115.985 115.985 116.184 -0.199 RESID 111 (T): HA 3.990 3.990 4.009 -0.019 RESID 111 (T): CA 65.921 65.921 66.028 -0.106 RESID 111 (T): CB 68.611 68.611 68.807 -0.196 RESID 111 (T): H 7.832 7.832 7.666 0.166 RESID 112 (I): N 112.606 112.606 114.329 -1.723 RESID 112 (I): HA 4.454 4.454 4.304 0.150 RESID 112 (I): CA 60.922 60.922 60.883 0.039 RESID 112 (I): CB 36.813 36.813 37.411 -0.598 RESID 112 (I): H 7.262 7.262 7.369 -0.107 RESID 113 (N): N 116.297 116.297 115.480 0.817 RESID 113 (N): HA 4.576 4.576 4.410 0.166 RESID 113 (N): CA 54.653 54.653 55.004 -0.351 RESID 113 (N): CB 36.497 36.497 37.267 -0.770 RESID 113 (N): H 7.816 7.816 7.722 0.094 RESID 114 (Q): N 117.958 117.958 117.339 0.619 RESID 114 (Q): HA 4.739 4.739 4.490 0.249 RESID 114 (Q): CA 54.079 54.079 54.595 -0.516 RESID 114 (Q): CB 28.840 28.840 27.764 1.077 RESID 114 (Q): H 8.522 8.522 8.396 0.127 RESID 115 (E): N 120.597 120.597 122.221 -1.624 RESID 115 (E): HA 3.646 3.646 3.958 -0.312 RESID 115 (E): CA 59.569 59.569 59.908 -0.339 RESID 115 (E): CB 29.061 29.061 29.126 -0.065 RESID 115 (E): H 8.881 8.881 8.588 0.293 RESID 116 (S): N 115.352 115.352 114.035 1.317 RESID 116 (S): HA 4.250 4.250 4.191 0.059 RESID 116 (S): CA 60.593 60.593 61.358 -0.765 RESID 116 (S): CB 62.231 62.231 62.807 -0.576 RESID 116 (S): H 8.702 8.702 8.681 0.021 RESID 117 (S): N 116.944 116.944 117.318 -0.374 RESID 117 (S): HA 4.461 4.461 4.314 0.147 RESID 117 (S): CA 60.219 60.219 60.602 -0.383 RESID 117 (S): CB 64.116 64.116 62.981 1.135 RESID 117 (S): H 7.963 7.963 7.805 0.158 RESID 118 (I): N 122.505 122.505 121.267 1.238 RESID 118 (I): HA 3.419 3.419 3.569 -0.150 RESID 118 (I): CA 66.227 66.227 65.702 0.525 RESID 118 (I): CB 36.723 36.723 37.558 -0.835 RESID 118 (I): H 7.945 7.945 7.876 0.069 RESID 119 (E): N 119.604 119.604 119.328 0.276 RESID 119 (E): HA 4.244 4.244 4.147 0.097 RESID 119 (E): CA 61.540 61.540 61.195 0.345 RESID 119 (E): CB 26.092 26.092 27.654 -1.562 RESID 119 (E): H 8.244 8.244 8.303 -0.059 RESID 120 (P): HA 4.446 4.446 4.518 -0.072 RESID 120 (P): CA 65.583 65.583 65.444 0.139 RESID 120 (P): CB 30.167 30.167 31.449 -1.282 RESID 121 (L): N 120.974 120.974 120.112 0.862 RESID 121 (L): HA 3.990 3.990 4.095 -0.105 RESID 121 (L): CA 58.436 58.436 57.621 0.815 RESID 121 (L): CB 40.988 40.988 41.707 -0.719 RESID 121 (L): H 7.587 7.587 7.973 -0.386 RESID 122 (A): N 121.982 121.982 121.439 0.543 RESID 122 (A): HA 3.743 3.743 3.899 -0.156 RESID 122 (A): CA 55.233 55.233 55.294 -0.061 RESID 122 (A): CB 17.687 17.687 17.920 -0.233 RESID 122 (A): H 8.593 8.593 8.180 0.413 RESID 123 (E): N 120.516 120.516 118.388 2.128 RESID 123 (E): HA 3.862 3.862 3.943 -0.081 RESID 123 (E): CA 59.995 59.995 59.400 0.595 RESID 123 (E): CB 29.298 29.298 29.549 -0.251 RESID 123 (E): H 8.568 8.568 8.396 0.172 RESID 124 (S): N 116.054 116.054 116.252 -0.198 RESID 124 (S): HA 4.367 4.367 4.221 0.146 RESID 124 (S): CA 62.240 62.240 62.455 -0.214 RESID 124 (S): CB 63.074 63.074 62.813 0.261 RESID 124 (S): H 8.282 8.282 8.036 0.246 RESID 125 (I): N 120.575 120.575 122.014 -1.439 RESID 125 (I): HA 3.627 3.627 3.793 -0.166 RESID 125 (I): CA 64.655 64.655 64.589 0.066 RESID 125 (I): CB 37.413 37.413 36.767 0.645 RESID 125 (I): H 8.343 8.343 8.601 -0.258 RESID 126 (T): N 116.459 116.459 115.826 0.633 RESID 126 (T): HA 3.482 3.482 3.903 -0.421 RESID 126 (T): CA 68.679 68.679 67.053 1.626 RESID 126 (T): CB 67.075 67.075 67.818 -0.743 RESID 126 (T): H 8.056 8.056 8.070 -0.014 RESID 127 (D): N 120.236 120.236 122.113 -1.877 RESID 127 (D): HA 4.481 4.481 4.639 -0.158 RESID 127 (D): CA 58.322 58.322 57.703 0.619 RESID 127 (D): CB 41.822 41.822 40.993 0.829 RESID 127 (D): H 8.813 8.813 8.166 0.647 RESID 128 (V): N 116.904 116.904 120.078 -3.174 RESID 128 (V): HA 3.677 3.677 3.704 -0.027 RESID 128 (V): CA 66.346 66.346 66.140 0.206 RESID 128 (V): CB 31.351 31.351 31.368 -0.017 RESID 128 (V): H 7.949 7.949 8.037 -0.088 RESID 129 (L): N 121.043 121.043 121.393 -0.350 RESID 129 (L): HA 3.819 3.819 4.006 -0.187 RESID 129 (L): CA 58.742 58.742 58.357 0.385 RESID 129 (L): CB 42.370 42.370 41.889 0.481 RESID 129 (L): H 8.198 8.198 8.074 0.124 RESID 130 (V): N 114.370 114.370 117.666 -3.296 RESID 130 (V): HA 3.525 3.525 3.657 -0.132 RESID 130 (V): CA 66.004 66.004 66.179 -0.175 RESID 130 (V): CB 31.320 31.320 31.767 -0.447 RESID 130 (V): H 8.858 8.858 8.406 0.452 RESID 131 (R): N 115.890 115.890 119.569 -3.679 RESID 131 (R): HA 4.284 4.284 4.104 0.180 RESID 131 (R): CA 59.255 59.255 58.780 0.475 RESID 131 (R): CB 30.009 30.009 29.933 0.076 RESID 131 (R): H 8.619 8.619 8.167 0.452 RESID 132 (T): N 106.654 106.654 110.841 -4.187 RESID 132 (T): HA 4.464 4.464 4.431 0.033 RESID 132 (T): CA 64.081 64.081 63.160 0.921 RESID 132 (T): CB 69.870 69.870 70.011 -0.141 RESID 132 (T): H 7.530 7.530 7.588 -0.058 RESID 133 (K): N 117.426 117.426 120.645 -3.219 RESID 133 (K): HA 5.029 5.029 4.910 0.119 RESID 133 (K): CA 53.009 53.009 54.497 -1.488 RESID 133 (K): CB 31.044 31.044 32.246 -1.202 RESID 133 (K): H 7.691 7.691 7.929 -0.238 RESID 134 (R): N 120.904 120.904 121.556 -0.652 RESID 134 (R): HA 3.679 3.679 3.921 -0.242 RESID 134 (R): CA 61.456 61.456 60.039 1.417 RESID 134 (R): CB 30.261 30.261 29.815 0.446 RESID 134 (R): H 7.341 7.341 7.767 -0.426 RESID 135 (D): N 114.262 114.262 117.862 -3.600 RESID 135 (D): HA 4.238 4.238 4.459 -0.221 RESID 135 (D): CA 57.595 57.595 57.179 0.416 RESID 135 (D): CB 39.961 39.961 40.038 -0.077 RESID 135 (D): H 8.386 8.386 8.681 -0.295 RESID 136 (W): N 121.564 121.564 120.295 1.269 RESID 136 (W): HA 3.858 3.858 4.342 -0.484 RESID 136 (W): CA 62.373 62.373 60.147 2.226 RESID 136 (W): CB 28.807 28.807 29.374 -0.567 RESID 136 (W): H 7.844 7.844 7.821 0.023 RESID 137 (L): N 117.395 117.395 118.893 -1.498 RESID 137 (L): HA 3.461 3.461 3.920 -0.459 RESID 137 (L): CA 58.325 58.325 57.992 0.334 RESID 137 (L): CB 42.979 42.979 41.565 1.414 RESID 137 (L): H 8.623 8.623 8.446 0.177 RESID 138 (V): N 118.341 118.341 115.643 2.698 RESID 138 (V): HA 3.586 3.586 3.792 -0.206 RESID 138 (V): CA 66.501 66.501 65.233 1.268 RESID 138 (V): CB 31.588 31.588 32.019 -0.431 RESID 138 (V): H 8.631 8.631 7.547 1.084 RESID 139 (K): N 122.096 122.096 121.204 0.892 RESID 139 (K): HA 3.941 3.941 4.059 -0.118 RESID 139 (K): CA 58.925 58.925 58.791 0.134 RESID 139 (K): CB 31.752 31.752 31.987 -0.235 RESID 139 (K): H 7.695 7.695 8.375 -0.680 RESID 140 (Q): N 115.416 115.416 115.651 -0.235 RESID 140 (Q): HA 3.970 3.970 4.757 -0.787 RESID 140 (Q): CA 54.309 54.309 54.344 -0.035 RESID 140 (Q): CB 27.174 27.174 29.119 -1.945 RESID 140 (Q): H 7.344 7.344 8.095 -0.751 RESID 141 (R): N 110.160 110.160 116.325 -6.165 RESID 141 (R): HA 3.899 3.899 3.942 -0.043 RESID 141 (R): CA 57.400 57.400 57.497 -0.097 RESID 141 (R): CB 25.640 25.640 28.326 -2.686 RESID 141 (R): H 7.677 7.677 8.133 -0.456 RESID 142 (G): N 107.741 107.741 106.539 1.202 RESID 142 (G): CA 45.633 45.633 46.568 -0.935 RESID 142 (G): H 8.931 8.931 7.828 1.103 RESID 143 (W): N 123.871 123.871 123.623 0.248 RESID 143 (W): HA 4.273 4.273 4.344 -0.071 RESID 143 (W): CA 59.317 59.317 59.481 -0.164 RESID 143 (W): CB 28.435 28.435 29.363 -0.927 RESID 143 (W): H 9.004 9.004 7.163 1.841 RESID 144 (D): N 119.481 119.481 118.453 1.028 RESID 144 (D): HA 4.553 4.553 4.384 0.169 RESID 144 (D): CA 57.825 57.825 58.239 -0.414 RESID 144 (D): CB 40.435 40.435 40.315 0.120 RESID 144 (D): H 8.071 8.071 8.432 -0.361 RESID 145 (G): N 109.653 109.653 107.783 1.870 RESID 145 (G): CA 46.856 46.856 46.865 -0.009 RESID 145 (G): H 7.493 7.493 7.581 -0.088 RESID 146 (F): N 124.053 124.053 122.768 1.285 RESID 146 (F): HA 2.455 2.455 4.007 -1.552 RESID 146 (F): CA 60.349 60.349 59.502 0.847 RESID 146 (F): CB 38.607 38.607 39.162 -0.555 RESID 146 (F): H 7.257 7.257 7.755 -0.498 RESID 147 (V): N 116.525 116.525 119.018 -2.493 RESID 147 (V): HA 3.298 3.298 3.353 -0.055 RESID 147 (V): CA 66.080 66.080 66.356 -0.276 RESID 147 (V): CB 31.904 31.904 31.735 0.169 RESID 147 (V): H 7.700 7.700 7.944 -0.244 RESID 148 (E): N 118.404 118.404 119.462 -1.058 RESID 148 (E): HA 3.985 3.985 4.130 -0.145 RESID 148 (E): CA 58.933 58.933 59.040 -0.107 RESID 148 (E): CB 29.535 29.535 29.289 0.246 RESID 148 (E): H 7.801 7.801 8.273 -0.472 RESID 149 (F): N 120.305 120.305 121.726 -1.421 RESID 149 (F): HA 3.970 3.970 3.941 0.029 RESID 149 (F): CA 61.341 61.341 61.745 -0.404 RESID 149 (F): CB 39.011 39.011 39.312 -0.301 RESID 149 (F): H 8.358 8.358 7.931 0.427 RESID 150 (F): N 112.582 112.582 112.928 -0.346 RESID 150 (F): HA 4.255 4.255 4.424 -0.169 RESID 150 (F): CA 59.075 59.075 58.840 0.235 RESID 150 (F): CB 39.487 39.487 39.732 -0.245 RESID 150 (F): H 6.927 6.927 7.497 -0.570 RESID 151 (H): N 118.966 118.966 119.144 -0.178 RESID 151 (H): HA 4.370 4.370 4.315 0.055 RESID 151 (H): CA 56.788 56.788 56.717 0.071 RESID 151 (H): CB 28.827 28.827 28.151 0.676 RESID 151 (H): H 7.483 7.483 7.679 -0.196 RESID 152 (V): N 120.499 120.499 123.786 -3.287 RESID 152 (V): HA 3.950 3.950 3.980 -0.030 RESID 152 (V): CA 62.110 62.110 64.417 -2.307 RESID 152 (V): CB 32.593 32.593 32.760 -0.167 RESID 152 (V): H 8.103 8.103 7.936 0.167 RESID 153 (E): N 123.580 123.580 120.555 3.025 RESID 153 (E): HA 4.162 4.162 4.323 -0.161 RESID 153 (E): CA 56.433 56.433 55.722 0.711 RESID 153 (E): CB 30.101 30.101 28.130 1.971 RESID 153 (E): H 8.446 8.446 8.348 0.098 RESID 154 (D): N 120.964 120.964 120.281 0.683 RESID 154 (D): HA 4.565 4.565 4.782 -0.217 RESID 154 (D): CA 54.106 54.106 53.374 0.732 RESID 154 (D): CB 40.836 40.836 43.647 -2.811 RESID 154 (D): H 8.325 8.325 7.452 0.873 RESID 155 (L): N 122.311 122.311 121.240 1.071 RESID 155 (L): HA 4.230 4.230 4.858 -0.628 RESID 155 (L): CA 55.340 55.340 56.456 -1.116 RESID 155 (L): CB 42.094 42.094 41.574 0.520 RESID 155 (L): H 8.210 8.210 8.542 -0.332 RESID 156 (E): N 120.023 120.023 120.301 -0.278 RESID 156 (E): HA 4.218 4.218 4.271 -0.053 RESID 156 (E): CA 56.831 56.831 57.371 -0.540 RESID 156 (E): CB 29.930 29.930 31.075 -1.145 RESID 156 (E): H 8.396 8.396 8.310 0.086 RESID 157 (G): N 109.371 109.371 105.557 3.814 RESID 157 (G): CA 45.327 45.327 44.190 1.137 RESID 157 (G): H 8.323 8.323 8.694 -0.371 RESID 158 (G): N 108.074 108.074 112.956 -4.882 RESID 158 (G): CA 45.061 45.061 45.326 -0.265 RESID 158 (G): H 8.226 8.226 8.180 0.046 RESID 159 (H): N 117.875 117.875 119.476 -1.601 RESID 159 (H): HA 4.551 4.551 4.163 0.388 RESID 159 (H): CA 55.600 55.600 57.006 -1.406 RESID 159 (H): CB 29.800 29.800 28.316 1.484 RESID 159 (H): H 8.210 8.210 8.508 -0.298 RESID 161 (H): N 125.094 125.094 120.681 4.413 RESID 161 (H): HA 4.585 4.585 4.714 -0.129 RESID 161 (H): H 8.162 8.162 7.927 0.235 N HA C CA CB H RESID 3 (D): -0.224 -0.072 ----- -0.149 -1.670 -0.046 RESID 4 (E): 0.574 0.201 ----- -0.687 0.169 -0.287 RESID 5 (L): 1.445 0.271 ----- 0.597 -0.563 0.214 RESID 6 (Y): 4.005 -0.316 ----- 0.645 -0.007 0.574 RESID 7 (R): -0.036 -0.161 ----- 0.762 0.534 0.146 RESID 8 (Q): -0.318 -0.081 ----- -0.382 0.387 0.892 RESID 9 (S): -3.410 0.006 ----- -0.161 0.439 -0.290 RESID 10 (L): -2.375 -0.016 ----- -0.520 -0.538 0.417 RESID 11 (E): 0.679 -0.079 ----- 0.293 0.018 -0.162 RESID 12 (I): -2.589 -0.444 ----- 0.084 1.448 -0.695 RESID 13 (I): -1.577 -0.154 ----- 0.517 0.164 0.178 RESID 14 (S): -1.808 -0.073 ----- 0.546 -0.701 0.720 RESID 15 (R): -2.112 0.138 ----- -0.325 -0.420 -0.175 RESID 16 (Y): -1.179 0.025 ----- -0.570 0.223 0.156 RESID 17 (L): -0.910 -0.444 ----- 1.009 -1.179 -0.096 RESID 18 (R): -3.019 -0.065 ----- 1.581 0.571 -0.147 RESID 19 (E): 1.469 0.135 ----- -0.443 0.470 -0.383 RESID 20 (Q): 1.926 -0.254 ----- 0.038 0.563 0.240 RESID 21 (A): -2.178 -0.104 ----- -0.046 1.214 -0.200 RESID 22 (T): -5.950 0.048 ----- -0.398 0.568 0.000 RESID 23 (G): 0.785 ----- ----- 0.198 ----- 0.254 RESID 24 (A): 2.432 -0.078 ----- -0.551 -1.188 0.128 RESID 25 (K): 1.447 -0.592 ----- 0.800 -0.252 0.158 RESID 26 (D): 2.528 -0.135 ----- 0.305 -0.911 0.355 RESID 27 (T): 1.773 -0.209 ----- 0.547 0.029 0.139 RESID 28 (K): 1.653 -0.076 ----- 0.472 -1.198 0.011 RESID 29 (P): ----- 0.091 ----- -0.238 -0.225 ----- RESID 30 (M): -2.805 -0.105 ----- 0.464 0.291 0.502 RESID 31 (G): 3.367 ----- ----- 0.783 ----- 0.553 RESID 32 (R): 2.719 0.242 ----- -1.382 0.142 -0.185 RESID 33 (S): 2.069 -0.191 ----- 0.875 -0.502 0.497 RESID 34 (G): -4.894 ----- ----- -0.647 ----- 0.011 RESID 35 (A): -0.829 0.220 ----- -0.425 0.435 -0.100 RESID 36 (T): -0.030 -0.032 ----- 0.957 -0.269 0.097 RESID 37 (S): 0.324 -0.163 ----- 0.153 -0.597 0.247 RESID 38 (R): -1.516 -0.150 ----- 1.420 0.109 0.381 RESID 39 (K): -0.782 -0.112 ----- -0.464 0.462 -0.389 RESID 40 (A): 2.540 -0.108 ----- 0.507 0.080 0.764 RESID 41 (L): 0.485 -0.033 ----- 0.189 -0.191 0.220 RESID 42 (E): 0.332 -0.136 ----- 0.166 0.073 -0.178 RESID 43 (T): -1.014 -0.176 ----- 0.293 -0.228 -0.039 RESID 44 (L): 3.033 -0.299 ----- -0.005 -0.128 -0.181 RESID 45 (R): -1.880 -0.226 ----- 0.609 0.444 0.894 RESID 46 (R): -3.618 0.207 ----- -0.597 0.370 -0.818 RESID 47 (V): 3.094 -0.240 ----- -0.460 0.027 0.687 RESID 48 (G): 0.531 ----- ----- -1.077 ----- 0.692 RESID 49 (D): -1.394 0.040 ----- -0.097 0.207 -0.546 RESID 50 (G): -1.543 ----- ----- -0.455 ----- -0.171 RESID 51 (V): -1.298 0.295 ----- -0.197 0.110 -0.785 RESID 52 (Q): -0.261 -0.197 ----- 0.730 0.914 0.051 RESID 53 (R): -1.825 0.092 ----- -0.467 -0.296 -0.502 RESID 54 (N): 1.745 -0.200 ----- -0.424 -0.282 0.087 RESID 55 (H): -3.090 0.097 ----- -2.104 -2.065 -1.014 RESID 56 (E): 0.722 -0.415 ----- 0.969 0.556 -1.504 RESID 57 (T): -0.571 -0.126 ----- 0.710 -0.587 -0.135 RESID 58 (A): 2.611 0.037 ----- 0.195 -0.284 0.371 RESID 59 (F): 0.693 0.516 ----- -3.515 -3.089 0.774 RESID 60 (Q): 1.875 0.041 ----- 0.119 0.058 -0.165 RESID 61 (G): -0.416 ----- ----- 0.068 ----- 0.158 RESID 62 (M): 0.715 -0.133 ----- 0.657 1.214 0.413 RESID 63 (L): -1.289 0.097 ----- -0.603 1.101 -0.139 RESID 64 (R): -0.543 -0.008 ----- 0.002 -0.296 -0.217 RESID 65 (K): -0.556 -0.165 ----- 0.150 -0.858 -0.191 RESID 66 (L): -0.185 -0.159 ----- -0.462 0.333 -0.006 RESID 67 (D): 0.343 0.101 ----- -0.994 -0.309 -0.039 RESID 68 (I): -3.118 -0.214 ----- 0.370 0.177 -0.498 RESID 69 (K): -1.526 0.002 ----- 0.624 0.902 0.557 RESID 70 (N): -0.769 -0.077 ----- -0.226 -0.193 -0.386 RESID 71 (E): -1.312 0.075 ----- -0.712 -0.108 -0.063 RESID 72 (D): 1.944 0.088 ----- -0.422 -0.692 0.129 RESID 73 (D): 0.524 0.098 ----- -1.104 1.248 0.343 RESID 74 (V): -2.679 0.067 ----- -0.941 -0.493 0.240 RESID 75 (K): 1.074 0.009 ----- 0.027 -0.531 -0.010 RESID 76 (S): -2.164 0.177 ----- -2.075 -0.007 -0.251 RESID 77 (L): 0.597 0.174 ----- -0.861 0.557 -0.382 RESID 78 (S): 0.303 -0.156 ----- 0.737 -0.548 0.361 RESID 79 (R): -2.382 0.020 ----- 0.538 0.664 -0.257 RESID 80 (V): -4.122 0.069 ----- -2.071 0.477 0.014 RESID 81 (M): -0.209 -0.146 ----- 0.895 1.067 -0.085 RESID 82 (I): -2.595 0.076 ----- -1.210 0.419 -0.505 RESID 83 (H): 0.490 0.032 ----- -0.656 0.477 0.032 RESID 84 (V): -2.107 -0.092 ----- -1.219 0.213 -0.167 RESID 85 (F): -1.652 0.248 ----- -0.968 2.356 -0.014 RESID 86 (S): 0.002 -0.273 ----- 2.622 0.257 -0.179 RESID 87 (D): -1.094 0.161 ----- -1.431 -0.361 -0.297 RESID 88 (G): 3.399 ----- ----- 0.078 ----- -0.031 RESID 89 (V): 7.284 -0.661 ----- 2.268 -1.694 0.646 RESID 90 (T): 1.832 -0.490 ----- 0.040 0.829 -0.183 RESID 91 (N): ----- -0.381 ----- 0.732 -0.288 1.368 RESID 92 (W): -0.540 0.188 ----- 2.682 0.601 1.081 RESID 93 (G): -1.631 ----- ----- 0.897 ----- 0.349 RESID 94 (R): 2.092 0.280 ----- -0.447 1.111 0.195 RESID 95 (I): 1.002 -0.091 ----- 2.898 0.999 0.479 RESID 96 (V): -1.947 0.235 ----- -0.096 -0.187 0.893 RESID 97 (T): 5.440 -0.167 ----- 1.475 -1.303 0.283 RESID 98 (L): -1.253 -0.287 ----- 0.532 -0.635 -0.208 RESID 99 (I): -0.292 -0.076 ----- 0.595 0.912 0.017 RESID 100 (S): 0.237 0.100 ----- 0.775 -0.134 0.454 RESID 101 (F): 2.177 -0.378 ----- 1.030 -1.277 -0.037 RESID 102 (G): -1.348 ----- ----- 1.068 ----- -0.239 RESID 103 (A): 0.122 -0.196 ----- 0.926 -0.137 0.095 RESID 104 (F): 0.547 -0.107 ----- 0.600 0.658 0.272 RESID 105 (V): 1.473 -0.248 ----- -0.410 -0.273 0.229 RESID 106 (A): 1.180 -0.148 ----- 0.105 -0.029 0.671 RESID 107 (K): -2.511 -0.090 ----- 0.749 -0.184 0.293 RESID 108 (H): 1.187 -0.069 ----- 0.467 0.137 -0.163 RESID 109 (L): -2.209 -0.115 ----- -1.153 -1.930 0.124 RESID 110 (K): -0.769 0.029 ----- -0.685 -0.014 -0.526 RESID 111 (T): -0.199 -0.019 ----- -0.106 -0.196 0.166 RESID 112 (I): -1.723 0.150 ----- 0.039 -0.598 -0.107 RESID 113 (N): 0.817 0.166 ----- -0.351 -0.770 0.094 RESID 114 (Q): 0.619 0.249 ----- -0.516 1.077 0.127 RESID 115 (E): -1.624 -0.312 ----- -0.339 -0.065 0.293 RESID 116 (S): 1.317 0.059 ----- -0.765 -0.576 0.021 RESID 117 (S): -0.374 0.147 ----- -0.383 1.135 0.158 RESID 118 (I): 1.238 -0.150 ----- 0.525 -0.835 0.069 RESID 119 (E): 0.276 0.097 ----- 0.345 -1.562 -0.059 RESID 120 (P): ----- -0.072 ----- 0.139 -1.282 ----- RESID 121 (L): 0.862 -0.105 ----- 0.815 -0.719 -0.386 RESID 122 (A): 0.543 -0.156 ----- -0.061 -0.233 0.413 RESID 123 (E): 2.128 -0.081 ----- 0.595 -0.251 0.172 RESID 124 (S): -0.198 0.146 ----- -0.214 0.261 0.246 RESID 125 (I): -1.439 -0.166 ----- 0.066 0.645 -0.258 RESID 126 (T): 0.633 -0.421 ----- 1.626 -0.743 -0.014 RESID 127 (D): -1.877 -0.158 ----- 0.619 0.829 0.647 RESID 128 (V): -3.174 -0.027 ----- 0.206 -0.017 -0.088 RESID 129 (L): -0.350 -0.187 ----- 0.385 0.481 0.124 RESID 130 (V): -3.296 -0.132 ----- -0.175 -0.447 0.452 RESID 131 (R): -3.679 0.180 ----- 0.475 0.076 0.452 RESID 132 (T): -4.187 0.033 ----- 0.921 -0.141 -0.058 RESID 133 (K): -3.219 0.119 ----- -1.488 -1.202 -0.238 RESID 134 (R): -0.652 -0.242 ----- 1.417 0.446 -0.426 RESID 135 (D): -3.600 -0.221 ----- 0.416 -0.077 -0.295 RESID 136 (W): 1.269 -0.484 ----- 2.226 -0.567 0.023 RESID 137 (L): -1.498 -0.459 ----- 0.334 1.414 0.177 RESID 138 (V): 2.698 -0.206 ----- 1.268 -0.431 1.084 RESID 139 (K): 0.892 -0.118 ----- 0.134 -0.235 -0.680 RESID 140 (Q): -0.235 -0.787 ----- -0.035 -1.945 -0.751 RESID 141 (R): -6.165 -0.043 ----- -0.097 -2.686 -0.456 RESID 142 (G): 1.202 ----- ----- -0.935 ----- 1.103 RESID 143 (W): 0.248 -0.071 ----- -0.164 -0.927 1.841 RESID 144 (D): 1.028 0.169 ----- -0.414 0.120 -0.361 RESID 145 (G): 1.870 ----- ----- -0.009 ----- -0.088 RESID 146 (F): 1.285 -1.552 ----- 0.847 -0.555 -0.498 RESID 147 (V): -2.493 -0.055 ----- -0.276 0.169 -0.244 RESID 148 (E): -1.058 -0.145 ----- -0.107 0.246 -0.472 RESID 149 (F): -1.421 0.029 ----- -0.404 -0.301 0.427 RESID 150 (F): -0.346 -0.169 ----- 0.235 -0.245 -0.570 RESID 151 (H): -0.178 0.055 ----- 0.071 0.676 -0.196 RESID 152 (V): -3.287 -0.030 ----- -2.307 -0.167 0.167 RESID 153 (E): 3.025 -0.161 ----- 0.711 1.971 0.098 RESID 154 (D): 0.683 -0.217 ----- 0.732 -2.811 0.873 RESID 155 (L): 1.071 -0.628 ----- -1.116 0.520 -0.332 RESID 156 (E): -0.278 -0.053 ----- -0.540 -1.145 0.086 RESID 157 (G): 3.814 ----- ----- 1.137 ----- -0.371 RESID 158 (G): -4.882 ----- ----- -0.265 ----- 0.046 RESID 159 (H): -1.601 0.388 ----- -1.406 1.484 -0.298 RESID 161 (H): 4.413 -0.129 ----- ----- ----- 0.235 DATA CS_STAT_INFO N RMS: 2.158 ppm Count: 155 Average Difference: 0.236 +/- 2.153 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 172 Average Difference: 0.022 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.911 ppm Count: 158 Average Difference: -0.066 +/- 0.912 ppm DATA CS_STAT_INFO CB RMS: 0.859 ppm Count: 145 Average Difference: 0.083 +/- 0.858 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 156 Average Difference: -0.059 +/- 0.452 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.333 4.333 4.490 -0.157 RESID 2 (E): CA 56.183 56.183 55.536 0.647 RESID 2 (E): CB 30.150 30.150 29.957 0.192 RESID 3 (D): N 122.553 122.553 121.443 1.110 RESID 3 (D): HA 4.729 4.729 4.615 0.114 RESID 3 (D): CA 53.659 53.659 53.838 -0.179 RESID 3 (D): CB 41.319 41.319 42.120 -0.801 RESID 3 (D): H 8.437 8.437 8.378 0.059 RESID 4 (E): N 125.121 125.121 121.201 3.920 RESID 4 (E): HA 4.235 4.235 3.981 0.254 RESID 4 (E): CA 58.915 58.915 59.866 -0.951 RESID 4 (E): CB 29.274 29.274 29.856 -0.582 RESID 4 (E): H 8.726 8.726 8.687 0.039 RESID 5 (L): N 120.976 120.976 118.888 2.088 RESID 5 (L): HA 4.517 4.517 4.188 0.329 RESID 5 (L): CA 57.939 57.939 57.581 0.358 RESID 5 (L): CB 40.917 40.917 41.505 -0.588 RESID 5 (L): H 8.381 8.381 8.276 0.105 RESID 6 (Y): N 123.977 123.977 119.984 3.993 RESID 6 (Y): HA 3.865 3.865 4.404 -0.539 RESID 6 (Y): CA 62.721 62.721 61.285 1.436 RESID 6 (Y): CB 38.475 38.475 38.317 0.158 RESID 6 (Y): H 8.342 8.342 7.761 0.581 RESID 7 (R): N 118.301 118.301 118.803 -0.502 RESID 7 (R): HA 3.828 3.828 3.961 -0.133 RESID 7 (R): CA 59.619 59.619 59.114 0.505 RESID 7 (R): CB 29.720 29.720 29.189 0.531 RESID 7 (R): H 8.452 8.452 8.141 0.311 RESID 8 (Q): N 119.421 119.421 119.317 0.104 RESID 8 (Q): HA 3.944 3.944 4.002 -0.058 RESID 8 (Q): CA 58.827 58.827 59.103 -0.276 RESID 8 (Q): CB 28.918 28.918 28.811 0.107 RESID 8 (Q): H 8.894 8.894 7.958 0.936 RESID 9 (S): N 113.384 113.384 116.351 -2.967 RESID 9 (S): HA 4.007 4.007 3.993 0.014 RESID 9 (S): CA 62.117 62.117 61.685 0.432 RESID 9 (S): CB 63.544 63.544 63.212 0.331 RESID 9 (S): H 8.018 8.018 8.172 -0.154 RESID 10 (L): N 121.112 121.112 124.180 -3.068 RESID 10 (L): HA 4.130 4.130 4.123 0.007 RESID 10 (L): CA 57.022 57.022 57.348 -0.326 RESID 10 (L): CB 41.146 41.146 41.548 -0.402 RESID 10 (L): H 8.599 8.599 8.372 0.227 RESID 11 (E): N 120.653 120.653 120.180 0.473 RESID 11 (E): HA 3.914 3.914 3.909 0.005 RESID 11 (E): CA 59.627 59.627 59.794 -0.167 RESID 11 (E): CB 29.298 29.298 29.515 -0.217 RESID 11 (E): H 7.806 7.806 7.686 0.120 RESID 12 (I): N 117.297 117.297 119.562 -2.265 RESID 12 (I): HA 3.121 3.121 3.492 -0.371 RESID 12 (I): CA 65.774 65.774 65.542 0.232 RESID 12 (I): CB 39.143 39.143 37.556 1.587 RESID 12 (I): H 7.401 7.401 7.754 -0.353 RESID 13 (I): N 117.560 117.560 118.866 -1.306 RESID 13 (I): HA 3.302 3.302 3.565 -0.263 RESID 13 (I): CA 66.420 66.420 65.508 0.912 RESID 13 (I): CB 37.714 37.714 37.541 0.173 RESID 13 (I): H 8.378 8.378 7.774 0.604 RESID 14 (S): N 113.892 113.892 116.051 -2.159 RESID 14 (S): HA 3.889 3.889 4.025 -0.136 RESID 14 (S): CA 62.310 62.310 62.263 0.047 RESID 14 (S): CB 62.282 62.282 63.094 -0.812 RESID 14 (S): H 9.048 9.048 8.391 0.657 RESID 15 (R): N 118.890 118.890 121.056 -2.166 RESID 15 (R): HA 4.033 4.033 3.963 0.070 RESID 15 (R): CA 59.496 59.496 59.613 -0.117 RESID 15 (R): CB 29.727 29.727 30.081 -0.354 RESID 15 (R): H 7.655 7.655 8.093 -0.438 RESID 16 (Y): N 119.757 119.757 121.334 -1.577 RESID 16 (Y): HA 4.146 4.146 4.104 0.042 RESID 16 (Y): CA 61.265 61.265 61.728 -0.463 RESID 16 (Y): CB 38.495 38.495 38.248 0.247 RESID 16 (Y): H 8.351 8.351 7.980 0.371 RESID 17 (L): N 118.494 118.494 118.716 -0.222 RESID 17 (L): HA 3.375 3.375 3.769 -0.394 RESID 17 (L): CA 59.627 59.627 58.506 1.121 RESID 17 (L): CB 39.949 39.949 41.098 -1.149 RESID 17 (L): H 8.578 8.578 8.509 0.069 RESID 18 (R): N 115.962 115.962 119.374 -3.412 RESID 18 (R): HA 3.858 3.858 3.955 -0.097 RESID 18 (R): CA 60.233 60.233 58.933 1.300 RESID 18 (R): CB 29.993 29.993 29.481 0.512 RESID 18 (R): H 8.044 8.044 7.893 0.151 RESID 19 (E): N 120.998 120.998 118.534 2.464 RESID 19 (E): HA 4.153 4.153 4.248 -0.095 RESID 19 (E): CA 58.857 58.857 58.179 0.678 RESID 19 (E): CB 29.661 29.661 28.934 0.727 RESID 19 (E): H 8.268 8.268 8.440 -0.172 RESID 20 (Q): N 119.903 119.903 119.909 -0.006 RESID 20 (Q): HA 3.715 3.715 3.998 -0.283 RESID 20 (Q): CA 58.008 58.008 58.010 -0.002 RESID 20 (Q): CB 28.666 28.666 27.767 0.899 RESID 20 (Q): H 8.193 8.193 8.484 -0.291 RESID 21 (A): N 117.771 117.771 121.131 -3.360 RESID 21 (A): HA 3.985 3.985 4.096 -0.111 RESID 21 (A): CA 54.397 54.397 54.818 -0.421 RESID 21 (A): CB 20.022 20.022 18.576 1.446 RESID 21 (A): H 7.883 7.883 8.007 -0.124 RESID 22 (T): N 103.721 103.721 107.375 -3.654 RESID 22 (T): HA 4.279 4.279 4.164 0.115 RESID 22 (T): CA 62.357 62.357 62.736 -0.379 RESID 22 (T): CB 71.071 71.071 69.911 1.160 RESID 22 (T): H 8.024 8.024 7.783 0.241 RESID 23 (G): N 111.610 111.610 111.289 0.321 RESID 23 (G): CA 45.574 45.574 45.280 0.294 RESID 23 (G): H 8.155 8.155 7.641 0.514 RESID 24 (A): N 123.004 123.004 121.749 1.255 RESID 24 (A): HA 4.526 4.526 4.871 -0.345 RESID 24 (A): CA 50.763 50.763 51.417 -0.654 RESID 24 (A): CB 20.186 20.186 21.451 -1.265 RESID 24 (A): H 7.763 7.763 8.279 -0.516 RESID 25 (K): N 121.392 121.392 119.543 1.849 RESID 25 (K): HA 4.181 4.181 4.540 -0.359 RESID 25 (K): CA 55.729 55.729 55.249 0.480 RESID 25 (K): CB 33.175 33.175 34.021 -0.846 RESID 25 (K): H 8.349 8.349 8.247 0.102 RESID 26 (D): N 124.433 124.433 124.215 0.218 RESID 26 (D): HA 4.618 4.618 4.544 0.074 RESID 26 (D): CA 53.735 53.735 53.446 0.289 RESID 26 (D): CB 41.402 41.402 41.967 -0.565 RESID 26 (D): H 8.803 8.803 8.452 0.351 RESID 27 (T): N 116.332 116.332 112.658 3.674 RESID 27 (T): HA 4.249 4.249 4.381 -0.132 RESID 27 (T): CA 61.268 61.268 61.102 0.166 RESID 27 (T): CB 68.993 68.993 68.902 0.091 RESID 27 (T): H 8.363 8.363 8.180 0.183 RESID 28 (K): N 125.551 125.551 124.037 1.514 RESID 28 (K): HA 4.437 4.437 4.532 -0.095 RESID 28 (K): CA 55.188 55.188 54.920 0.268 RESID 28 (K): CB 31.409 31.409 32.089 -0.680 RESID 28 (K): H 8.346 8.346 8.005 0.341 RESID 29 (P): HA 4.392 4.392 4.345 0.047 RESID 29 (P): CA 63.164 63.164 63.249 -0.085 RESID 29 (P): CB 31.904 31.904 32.003 -0.099 RESID 30 (M): N 121.136 121.136 123.667 -2.531 RESID 30 (M): HA 4.381 4.381 4.338 0.043 RESID 30 (M): CA 55.229 55.229 55.025 0.204 RESID 30 (M): CB 33.819 33.819 32.957 0.862 RESID 30 (M): H 8.585 8.585 8.379 0.206 RESID 31 (G): N 109.849 109.849 110.811 -0.962 RESID 31 (G): CA 44.983 44.983 44.644 0.339 RESID 31 (G): H 8.930 8.930 8.437 0.493 RESID 32 (R): N 121.001 121.001 120.531 0.470 RESID 32 (R): HA 4.239 4.239 4.091 0.148 RESID 32 (R): CA 56.755 56.755 58.695 -1.940 RESID 32 (R): CB 30.110 30.110 30.244 -0.134 RESID 32 (R): H 8.447 8.447 8.692 -0.245 RESID 33 (S): N 119.991 119.991 111.729 8.262 RESID 33 (S): HA 4.386 4.386 4.445 -0.059 RESID 33 (S): CA 58.502 58.502 58.394 0.108 RESID 33 (S): CB 62.609 62.609 63.617 -1.008 RESID 33 (S): H 8.667 8.667 8.042 0.625 RESID 34 (G): N 108.582 108.582 110.925 -2.343 RESID 34 (G): CA 46.637 46.637 46.348 0.289 RESID 34 (G): H 8.216 8.216 8.088 0.128 RESID 35 (A): N 123.445 123.445 127.327 -3.882 RESID 35 (A): HA 4.193 4.193 3.875 0.318 RESID 35 (A): CA 54.770 54.770 55.023 -0.253 RESID 35 (A): CB 18.437 18.437 18.593 -0.156 RESID 35 (A): H 8.506 8.506 8.480 0.026 RESID 36 (T): N 115.716 115.716 114.730 0.986 RESID 36 (T): HA 3.919 3.919 3.855 0.064 RESID 36 (T): CA 67.249 67.249 67.123 0.126 RESID 36 (T): CB 68.225 68.225 68.405 -0.180 RESID 36 (T): H 8.262 8.262 7.701 0.561 RESID 37 (S): N 117.911 117.911 117.098 0.813 RESID 37 (S): HA 3.869 3.869 3.957 -0.088 RESID 37 (S): CA 62.333 62.333 60.819 1.514 RESID 37 (S): CB 62.333 62.333 62.986 -0.653 RESID 37 (S): H 8.389 8.389 7.708 0.681 RESID 38 (R): N 120.924 120.924 121.839 -0.915 RESID 38 (R): HA 3.901 3.901 4.027 -0.126 RESID 38 (R): CA 59.923 59.923 58.360 1.563 RESID 38 (R): CB 29.759 29.759 29.669 0.090 RESID 38 (R): H 8.278 8.278 7.665 0.613 RESID 39 (K): N 119.172 119.172 118.655 0.517 RESID 39 (K): HA 4.151 4.151 4.027 0.124 RESID 39 (K): CA 59.086 59.086 59.331 -0.245 RESID 39 (K): CB 32.807 32.807 31.910 0.897 RESID 39 (K): H 7.930 7.930 8.392 -0.462 RESID 40 (A): N 125.586 125.586 123.259 2.327 RESID 40 (A): HA 4.175 4.175 4.183 -0.008 RESID 40 (A): CA 55.633 55.633 54.933 0.700 RESID 40 (A): CB 18.675 18.675 18.239 0.436 RESID 40 (A): H 9.192 9.192 7.620 1.572 RESID 41 (L): N 120.080 120.080 120.265 -0.185 RESID 41 (L): HA 3.930 3.930 3.834 0.096 RESID 41 (L): CA 58.169 58.169 58.062 0.107 RESID 41 (L): CB 41.683 41.683 41.766 -0.083 RESID 41 (L): H 8.209 8.209 7.828 0.381 RESID 42 (E): N 117.875 117.875 116.323 1.552 RESID 42 (E): HA 3.977 3.977 4.051 -0.074 RESID 42 (E): CA 59.335 59.335 59.147 0.188 RESID 42 (E): CB 29.176 29.176 29.018 0.158 RESID 42 (E): H 8.197 8.197 8.360 -0.163 RESID 43 (T): N 116.912 116.912 118.095 -1.183 RESID 43 (T): HA 3.793 3.793 4.052 -0.259 RESID 43 (T): CA 67.517 67.517 66.650 0.867 RESID 43 (T): CB 68.089 68.089 68.635 -0.546 RESID 43 (T): H 8.183 8.183 7.992 0.191 RESID 44 (L): N 123.099 123.099 121.233 1.866 RESID 44 (L): HA 3.699 3.699 3.798 -0.099 RESID 44 (L): CA 58.261 58.261 57.956 0.305 RESID 44 (L): CB 40.988 40.988 41.048 -0.060 RESID 44 (L): H 8.509 8.509 8.316 0.193 RESID 45 (R): N 116.885 116.885 117.471 -0.586 RESID 45 (R): HA 4.125 4.125 4.329 -0.204 RESID 45 (R): CA 59.617 59.617 59.502 0.115 RESID 45 (R): CB 30.423 30.423 29.982 0.441 RESID 45 (R): H 8.398 8.398 7.598 0.800 RESID 46 (R): N 117.297 117.297 119.988 -2.691 RESID 46 (R): HA 4.229 4.229 4.102 0.127 RESID 46 (R): CA 58.427 58.427 59.260 -0.833 RESID 46 (R): CB 30.408 30.408 30.401 0.007 RESID 46 (R): H 7.421 7.421 7.996 -0.575 RESID 47 (V): N 114.304 114.304 113.876 0.428 RESID 47 (V): HA 4.094 4.094 4.114 -0.020 RESID 47 (V): CA 63.242 63.242 64.844 -1.602 RESID 47 (V): CB 32.378 32.378 31.311 1.067 RESID 47 (V): H 8.515 8.515 8.037 0.478 RESID 48 (G): N 110.132 110.132 108.785 1.347 RESID 48 (G): CA 46.588 46.588 47.157 -0.569 RESID 48 (G): H 8.890 8.890 8.160 0.730 RESID 49 (D): N 121.292 121.292 122.655 -1.363 RESID 49 (D): HA 4.456 4.456 4.426 0.030 RESID 49 (D): CA 57.787 57.787 58.218 -0.431 RESID 49 (D): CB 40.912 40.912 40.709 0.203 RESID 49 (D): H 7.392 7.392 8.014 -0.622 RESID 50 (G): N 106.682 106.682 107.643 -0.961 RESID 50 (G): CA 46.932 46.932 47.294 -0.362 RESID 50 (G): H 8.132 8.132 8.292 -0.160 RESID 51 (V): N 121.747 121.747 123.043 -1.296 RESID 51 (V): HA 3.944 3.944 3.504 0.440 RESID 51 (V): CA 66.355 66.355 66.347 0.008 RESID 51 (V): CB 31.594 31.594 31.351 0.243 RESID 51 (V): H 7.476 7.476 7.628 -0.152 RESID 52 (Q): N 118.494 118.494 118.810 -0.316 RESID 52 (Q): HA 3.913 3.913 3.961 -0.048 RESID 52 (Q): CA 60.391 60.391 59.323 1.068 RESID 52 (Q): CB 29.682 29.682 28.657 1.025 RESID 52 (Q): H 8.439 8.439 8.352 0.087 RESID 53 (R): N 116.807 116.807 119.440 -2.633 RESID 53 (R): HA 4.163 4.163 4.062 0.101 RESID 53 (R): CA 59.086 59.086 58.624 0.462 RESID 53 (R): CB 30.009 30.009 29.600 0.409 RESID 53 (R): H 7.873 7.873 8.267 -0.394 RESID 54 (N): N 116.356 116.356 117.309 -0.953 RESID 54 (N): HA 4.448 4.448 4.518 -0.070 RESID 54 (N): CA 54.694 54.694 55.703 -1.009 RESID 54 (N): CB 38.302 38.302 38.419 -0.117 RESID 54 (N): H 8.123 8.123 8.421 -0.298 RESID 55 (H): N 114.809 114.809 118.586 -3.777 RESID 55 (H): HA 4.504 4.504 4.030 0.474 RESID 55 (H): CA 55.949 55.949 57.183 -1.234 RESID 55 (H): CB 28.341 28.341 29.522 -1.181 RESID 55 (H): H 7.558 7.558 8.439 -0.881 RESID 56 (E): N 121.943 121.943 120.356 1.587 RESID 56 (E): HA 3.640 3.640 3.405 0.235 RESID 56 (E): CA 61.360 61.360 59.980 1.380 RESID 56 (E): CB 30.006 30.006 29.277 0.729 RESID 56 (E): H 7.071 7.071 8.230 -1.159 RESID 57 (T): N 112.827 112.827 113.318 -0.491 RESID 57 (T): HA 3.984 3.984 4.044 -0.060 RESID 57 (T): CA 66.247 66.247 65.379 0.868 RESID 57 (T): CB 68.002 68.002 68.571 -0.569 RESID 57 (T): H 8.324 8.324 8.177 0.147 RESID 58 (A): N 126.520 126.520 123.886 2.634 RESID 58 (A): HA 4.147 4.147 4.095 0.052 RESID 58 (A): CA 54.707 54.707 54.519 0.188 RESID 58 (A): CB 17.734 17.734 18.045 -0.311 RESID 58 (A): H 7.910 7.910 7.214 0.696 RESID 59 (F): N 119.326 119.326 117.996 1.330 RESID 59 (F): HA 4.518 4.518 4.112 0.406 RESID 59 (F): CA 56.946 56.946 58.819 -1.873 RESID 59 (F): CB 34.583 34.583 37.530 -2.947 RESID 59 (F): H 9.017 9.017 8.182 0.835 RESID 60 (Q): N 119.670 119.670 118.440 1.230 RESID 60 (Q): HA 4.232 4.232 4.162 0.070 RESID 60 (Q): CA 59.359 59.359 59.638 -0.279 RESID 60 (Q): CB 28.009 28.009 27.857 0.152 RESID 60 (Q): H 8.678 8.678 8.730 -0.052 RESID 61 (G): N 106.140 106.140 105.862 0.278 RESID 61 (G): CA 47.085 47.085 47.038 0.047 RESID 61 (G): H 7.975 7.975 8.013 -0.038 RESID 62 (M): N 120.973 120.973 120.610 0.363 RESID 62 (M): HA 4.080 4.080 4.269 -0.189 RESID 62 (M): CA 58.752 58.752 58.421 0.331 RESID 62 (M): CB 33.824 33.824 32.746 1.078 RESID 62 (M): H 8.007 8.007 7.579 0.428 RESID 63 (L): N 119.043 119.043 119.778 -0.735 RESID 63 (L): HA 4.139 4.139 3.989 0.150 RESID 63 (L): CA 57.645 57.645 58.408 -0.763 RESID 63 (L): CB 42.173 42.173 40.879 1.294 RESID 63 (L): H 8.394 8.394 8.838 -0.444 RESID 64 (R): N 117.294 117.294 119.129 -1.835 RESID 64 (R): HA 4.090 4.090 4.032 0.058 RESID 64 (R): CA 58.551 58.551 59.127 -0.576 RESID 64 (R): CB 29.772 29.772 30.103 -0.331 RESID 64 (R): H 7.912 7.912 8.116 -0.204 RESID 65 (K): N 116.840 116.840 117.475 -0.635 RESID 65 (K): HA 4.165 4.165 4.329 -0.164 RESID 65 (K): CA 57.175 57.175 57.595 -0.420 RESID 65 (K): CB 32.299 32.299 32.505 -0.206 RESID 65 (K): H 7.506 7.506 7.757 -0.251 RESID 66 (L): N 119.257 119.257 120.004 -0.747 RESID 66 (L): HA 4.232 4.232 4.383 -0.151 RESID 66 (L): CA 55.442 55.442 55.937 -0.495 RESID 66 (L): CB 43.042 43.042 42.616 0.426 RESID 66 (L): H 7.736 7.736 7.826 -0.090 RESID 67 (D): N 119.743 119.743 119.314 0.429 RESID 67 (D): HA 4.457 4.457 4.302 0.155 RESID 67 (D): CA 53.850 53.850 54.696 -0.846 RESID 67 (D): CB 40.195 40.195 40.470 -0.275 RESID 67 (D): H 8.068 8.068 7.915 0.153 RESID 68 (I): N 120.055 120.055 122.159 -2.104 RESID 68 (I): HA 3.870 3.870 3.934 -0.064 RESID 68 (I): CA 61.524 61.524 61.116 0.408 RESID 68 (I): CB 37.986 37.986 36.587 1.399 RESID 68 (I): H 8.275 8.275 8.632 -0.357 RESID 69 (K): N 126.186 126.186 126.560 -0.374 RESID 69 (K): HA 4.481 4.481 4.746 -0.265 RESID 69 (K): CA 56.304 56.304 55.622 0.682 RESID 69 (K): CB 34.136 34.136 33.556 0.580 RESID 69 (K): H 9.722 9.722 8.633 1.089 RESID 70 (N): N 115.056 115.056 115.877 -0.821 RESID 70 (N): HA 4.700 4.700 4.797 -0.097 RESID 70 (N): CA 51.977 51.977 52.075 -0.098 RESID 70 (N): CB 39.474 39.474 40.036 -0.562 RESID 70 (N): H 7.959 7.959 8.098 -0.139 RESID 71 (E): N 118.214 118.214 119.366 -1.152 RESID 71 (E): HA 3.967 3.967 3.908 0.059 RESID 71 (E): CA 59.354 59.354 59.960 -0.606 RESID 71 (E): CB 29.520 29.520 29.611 -0.091 RESID 71 (E): H 8.831 8.831 8.839 -0.008 RESID 72 (D): N 120.319 120.319 118.808 1.511 RESID 72 (D): HA 4.422 4.422 4.356 0.066 RESID 72 (D): CA 57.036 57.036 57.508 -0.472 RESID 72 (D): CB 39.945 39.945 40.692 -0.747 RESID 72 (D): H 8.167 8.167 8.714 -0.547 RESID 73 (D): N 119.793 119.793 119.425 0.368 RESID 73 (D): HA 4.521 4.521 4.424 0.097 RESID 73 (D): CA 56.337 56.337 57.384 -1.047 RESID 73 (D): CB 41.927 41.927 40.655 1.272 RESID 73 (D): H 8.153 8.153 7.724 0.429 RESID 74 (V): N 117.572 117.572 120.535 -2.963 RESID 74 (V): HA 3.714 3.714 3.609 0.105 RESID 74 (V): CA 65.498 65.498 66.636 -1.138 RESID 74 (V): CB 31.077 31.077 31.553 -0.476 RESID 74 (V): H 7.629 7.629 7.451 0.178 RESID 75 (K): N 119.403 119.403 119.406 -0.003 RESID 75 (K): HA 4.154 4.154 4.029 0.125 RESID 75 (K): CA 59.034 59.034 59.544 -0.510 RESID 75 (K): CB 31.909 31.909 32.063 -0.154 RESID 75 (K): H 7.961 7.961 8.110 -0.149 RESID 76 (S): N 114.355 114.355 116.393 -2.038 RESID 76 (S): HA 4.453 4.453 4.197 0.256 RESID 76 (S): CA 60.061 60.061 61.691 -1.630 RESID 76 (S): CB 63.023 63.023 63.156 -0.133 RESID 76 (S): H 7.919 7.919 8.157 -0.238 RESID 77 (L): N 121.954 121.954 122.092 -0.138 RESID 77 (L): HA 4.230 4.230 4.039 0.191 RESID 77 (L): CA 56.764 56.764 57.817 -1.053 RESID 77 (L): CB 41.695 41.695 41.596 0.099 RESID 77 (L): H 7.883 7.883 8.242 -0.359 RESID 78 (S): N 115.268 115.268 113.828 1.440 RESID 78 (S): HA 3.962 3.962 4.066 -0.104 RESID 78 (S): CA 62.337 62.337 62.166 0.171 RESID 78 (S): CB 62.218 62.218 62.998 -0.780 RESID 78 (S): H 8.185 8.185 8.069 0.116 RESID 79 (R): N 119.021 119.021 119.844 -0.823 RESID 79 (R): HA 4.090 4.090 4.024 0.066 RESID 79 (R): CA 58.849 58.849 58.545 0.304 RESID 79 (R): CB 29.930 29.930 29.571 0.359 RESID 79 (R): H 7.684 7.684 7.433 0.251 RESID 80 (V): N 116.979 116.979 120.978 -3.999 RESID 80 (V): HA 3.953 3.953 3.803 0.150 RESID 80 (V): CA 64.228 64.228 66.375 -2.147 RESID 80 (V): CB 32.210 32.210 31.680 0.530 RESID 80 (V): H 7.479 7.479 7.408 0.071 RESID 81 (M): N 117.822 117.822 118.331 -0.509 RESID 81 (M): HA 4.053 4.053 4.081 -0.028 RESID 81 (M): CA 58.322 58.322 57.683 0.639 RESID 81 (M): CB 32.555 32.555 31.467 1.088 RESID 81 (M): H 8.104 8.104 8.312 -0.208 RESID 82 (I): N 116.348 116.348 117.858 -1.510 RESID 82 (I): HA 3.815 3.815 3.762 0.053 RESID 82 (I): CA 63.653 63.653 65.286 -1.633 RESID 82 (I): CB 37.879 37.879 37.210 0.669 RESID 82 (I): H 7.789 7.789 7.865 -0.076 RESID 83 (H): N 118.994 118.994 118.720 0.274 RESID 83 (H): HA 4.409 4.409 4.564 -0.155 RESID 83 (H): CA 58.245 58.245 58.500 -0.255 RESID 83 (H): CB 29.735 29.735 29.204 0.531 RESID 83 (H): H 7.543 7.543 7.230 0.313 RESID 84 (V): N 117.112 117.112 120.152 -3.040 RESID 84 (V): HA 3.631 3.631 3.606 0.025 RESID 84 (V): CA 64.628 64.628 65.960 -1.333 RESID 84 (V): CB 31.904 31.904 31.248 0.656 RESID 84 (V): H 7.713 7.713 7.898 -0.185 RESID 85 (F): N 115.531 115.531 115.857 -0.326 RESID 85 (F): HA 4.733 4.733 4.818 -0.085 RESID 85 (F): CA 57.326 57.326 56.590 0.736 RESID 85 (F): CB 39.507 39.507 38.273 1.234 RESID 85 (F): H 7.743 7.743 7.588 0.155 RESID 86 (S): N 114.812 114.812 116.003 -1.191 RESID 86 (S): HA 4.275 4.275 4.375 -0.100 RESID 86 (S): CA 59.832 59.832 59.855 -0.023 RESID 86 (S): CB 63.482 63.482 62.954 0.528 RESID 86 (S): H 7.634 7.634 7.845 -0.211 RESID 87 (D): N 120.986 120.986 120.900 0.086 RESID 87 (D): HA 4.491 4.491 4.517 -0.026 RESID 87 (D): CA 54.032 54.032 55.273 -1.241 RESID 87 (D): CB 40.411 40.411 40.856 -0.445 RESID 87 (D): H 8.043 8.043 7.950 0.093 RESID 88 (G): N 108.171 108.171 107.675 0.496 RESID 88 (G): CA 44.981 44.981 45.279 -0.298 RESID 88 (G): H 8.163 8.163 7.926 0.237 RESID 89 (V): N 121.716 121.716 118.035 3.681 RESID 89 (V): HA 3.879 3.879 4.298 -0.419 RESID 89 (V): CA 62.471 62.471 61.193 1.278 RESID 89 (V): CB 32.418 32.418 32.581 -0.163 RESID 89 (V): H 7.886 7.886 7.457 0.429 RESID 90 (T): N 121.669 121.669 111.510 10.159 RESID 90 (T): HA 3.657 3.657 3.946 -0.289 RESID 90 (T): CA 62.473 62.473 61.827 0.646 RESID 90 (T): CB 68.528 68.528 68.859 -0.331 RESID 90 (T): H 8.201 8.201 8.132 0.069 RESID 91 (N): HA 4.162 4.162 4.440 -0.278 RESID 91 (N): CA 51.748 51.748 53.017 -1.268 RESID 91 (N): CB 39.645 39.645 38.054 1.591 RESID 91 (N): H 8.826 8.826 7.973 0.853 RESID 92 (W): N 118.437 118.437 125.424 -6.987 RESID 92 (W): HA 4.739 4.739 4.406 0.333 RESID 92 (W): CA 60.233 60.233 59.168 1.065 RESID 92 (W): CB 30.167 30.167 29.052 1.115 RESID 92 (W): H 8.942 8.942 8.166 0.776 RESID 93 (G): N 108.154 108.154 108.845 -0.691 RESID 93 (G): CA 47.544 47.544 46.901 0.643 RESID 93 (G): H 8.697 8.697 8.500 0.197 RESID 94 (R): N 122.547 122.547 120.797 1.750 RESID 94 (R): HA 4.072 4.072 4.248 -0.176 RESID 94 (R): CA 58.556 58.556 58.624 -0.068 RESID 94 (R): CB 30.201 30.201 30.065 0.136 RESID 94 (R): H 8.353 8.353 7.618 0.735 RESID 95 (I): N 120.130 120.130 119.804 0.326 RESID 95 (I): HA 3.708 3.708 4.140 -0.432 RESID 95 (I): CA 65.511 65.511 64.470 1.041 RESID 95 (I): CB 37.486 37.486 36.960 0.526 RESID 95 (I): H 7.545 7.545 8.264 -0.719 RESID 96 (V): N 119.403 119.403 119.930 -0.527 RESID 96 (V): HA 3.723 3.723 3.814 -0.091 RESID 96 (V): CA 67.249 67.249 67.138 0.111 RESID 96 (V): CB 31.001 31.001 31.301 -0.300 RESID 96 (V): H 8.990 8.990 7.910 1.080 RESID 97 (T): N 122.016 122.016 117.776 4.240 RESID 97 (T): HA 3.784 3.784 4.170 -0.386 RESID 97 (T): CA 68.159 68.159 67.263 0.896 RESID 97 (T): CB 67.212 67.212 68.926 -1.714 RESID 97 (T): H 8.605 8.605 7.653 0.952 RESID 98 (L): N 122.476 122.476 123.498 -1.022 RESID 98 (L): HA 3.805 3.805 4.138 -0.333 RESID 98 (L): CA 58.818 58.818 58.397 0.421 RESID 98 (L): CB 41.158 41.158 41.968 -0.810 RESID 98 (L): H 7.769 7.769 8.198 -0.429 RESID 99 (I): N 117.997 117.997 117.887 0.110 RESID 99 (I): HA 3.509 3.509 3.720 -0.211 RESID 99 (I): CA 66.261 66.261 65.642 0.619 RESID 99 (I): CB 38.350 38.350 37.562 0.788 RESID 99 (I): H 8.175 8.175 8.043 0.132 RESID 100 (S): N 116.934 116.934 117.433 -0.499 RESID 100 (S): HA 4.447 4.447 4.401 0.046 RESID 100 (S): CA 63.290 63.290 62.262 1.028 RESID 100 (S): CB 62.867 62.867 63.093 -0.226 RESID 100 (S): H 8.989 8.989 8.760 0.229 RESID 101 (F): N 124.640 124.640 124.794 -0.154 RESID 101 (F): HA 3.420 3.420 3.927 -0.507 RESID 101 (F): CA 60.499 60.499 59.876 0.623 RESID 101 (F): CB 37.333 37.333 38.232 -0.899 RESID 101 (F): H 8.513 8.513 8.166 0.347 RESID 102 (G): N 106.116 106.116 106.934 -0.818 RESID 102 (G): CA 48.166 48.166 47.012 1.154 RESID 102 (G): H 8.111 8.111 8.078 0.033 RESID 103 (A): N 124.560 124.560 124.783 -0.223 RESID 103 (A): HA 3.780 3.780 4.020 -0.240 RESID 103 (A): CA 55.646 55.646 54.511 1.135 RESID 103 (A): CB 18.476 18.476 18.442 0.034 RESID 103 (A): H 8.437 8.437 8.149 0.288 RESID 104 (F): N 120.981 120.981 120.381 0.600 RESID 104 (F): HA 3.989 3.989 4.230 -0.241 RESID 104 (F): CA 62.258 62.258 61.587 0.671 RESID 104 (F): CB 39.949 39.949 39.681 0.268 RESID 104 (F): H 8.213 8.213 8.253 -0.040 RESID 105 (V): N 120.473 120.473 119.083 1.390 RESID 105 (V): HA 3.236 3.236 3.495 -0.259 RESID 105 (V): CA 66.348 66.348 66.477 -0.129 RESID 105 (V): CB 30.720 30.720 30.934 -0.214 RESID 105 (V): H 8.513 8.513 8.248 0.265 RESID 106 (A): N 123.948 123.948 122.930 1.018 RESID 106 (A): HA 3.660 3.660 3.834 -0.174 RESID 106 (A): CA 55.607 55.607 55.453 0.154 RESID 106 (A): CB 18.003 18.003 18.078 -0.075 RESID 106 (A): H 8.807 8.807 8.156 0.651 RESID 107 (K): N 115.836 115.836 118.627 -2.791 RESID 107 (K): HA 3.733 3.733 3.858 -0.125 RESID 107 (K): CA 60.462 60.462 59.717 0.745 RESID 107 (K): CB 31.907 31.907 32.065 -0.158 RESID 107 (K): H 7.934 7.934 7.626 0.308 RESID 108 (H): N 120.459 120.459 119.156 1.303 RESID 108 (H): HA 4.212 4.212 4.258 -0.046 RESID 108 (H): CA 59.623 59.623 59.058 0.565 RESID 108 (H): CB 29.838 29.838 29.547 0.291 RESID 108 (H): H 7.254 7.254 7.347 -0.093 RESID 109 (L): N 118.336 118.336 120.105 -1.769 RESID 109 (L): HA 3.640 3.640 3.799 -0.159 RESID 109 (L): CA 56.945 56.945 57.731 -0.786 RESID 109 (L): CB 39.709 39.709 41.628 -1.919 RESID 109 (L): H 8.709 8.709 8.177 0.532 RESID 110 (K): N 118.036 118.036 119.393 -1.357 RESID 110 (K): HA 3.944 3.944 3.906 0.038 RESID 110 (K): CA 58.967 58.967 59.708 -0.741 RESID 110 (K): CB 32.220 32.220 32.216 0.004 RESID 110 (K): H 7.752 7.752 8.234 -0.482 RESID 111 (T): N 115.985 115.985 116.302 -0.317 RESID 111 (T): HA 3.990 3.990 3.983 0.007 RESID 111 (T): CA 65.921 65.921 65.807 0.114 RESID 111 (T): CB 68.611 68.611 68.901 -0.290 RESID 111 (T): H 7.832 7.832 7.731 0.101 RESID 112 (I): N 112.606 112.606 114.098 -1.492 RESID 112 (I): HA 4.454 4.454 4.228 0.226 RESID 112 (I): CA 60.922 60.922 61.029 -0.107 RESID 112 (I): CB 36.813 36.813 37.241 -0.428 RESID 112 (I): H 7.262 7.262 7.458 -0.196 RESID 113 (N): N 116.297 116.297 115.762 0.535 RESID 113 (N): HA 4.576 4.576 4.363 0.213 RESID 113 (N): CA 54.653 54.653 55.288 -0.635 RESID 113 (N): CB 36.497 36.497 36.274 0.223 RESID 113 (N): H 7.816 7.816 8.154 -0.338 RESID 114 (Q): N 117.958 117.958 118.897 -0.939 RESID 114 (Q): HA 4.739 4.739 4.355 0.384 RESID 114 (Q): CA 54.079 54.079 55.418 -1.339 RESID 114 (Q): CB 28.840 28.840 26.988 1.852 RESID 114 (Q): H 8.522 8.522 8.345 0.177 RESID 115 (E): N 120.597 120.597 121.001 -0.404 RESID 115 (E): HA 3.646 3.646 3.973 -0.327 RESID 115 (E): CA 59.569 59.569 59.342 0.227 RESID 115 (E): CB 29.061 29.061 29.413 -0.351 RESID 115 (E): H 8.881 8.881 7.811 1.070 RESID 116 (S): N 115.352 115.352 114.776 0.576 RESID 116 (S): HA 4.250 4.250 4.196 0.054 RESID 116 (S): CA 60.593 60.593 60.771 -0.178 RESID 116 (S): CB 62.231 62.231 63.003 -0.772 RESID 116 (S): H 8.702 8.702 8.554 0.148 RESID 117 (S): N 116.944 116.944 116.702 0.242 RESID 117 (S): HA 4.461 4.461 4.341 0.120 RESID 117 (S): CA 60.219 60.219 60.783 -0.564 RESID 117 (S): CB 64.116 64.116 63.394 0.722 RESID 117 (S): H 7.963 7.963 7.760 0.203 RESID 118 (I): N 122.505 122.505 121.037 1.468 RESID 118 (I): HA 3.419 3.419 3.598 -0.179 RESID 118 (I): CA 66.227 66.227 65.716 0.511 RESID 118 (I): CB 36.723 36.723 37.583 -0.860 RESID 118 (I): H 7.945 7.945 7.689 0.256 RESID 119 (E): N 119.604 119.604 119.200 0.404 RESID 119 (E): HA 4.244 4.244 4.153 0.091 RESID 119 (E): CA 61.540 61.540 61.370 0.170 RESID 119 (E): CB 26.092 26.092 27.604 -1.512 RESID 119 (E): H 8.244 8.244 8.537 -0.293 RESID 120 (P): HA 4.446 4.446 4.455 -0.009 RESID 120 (P): CA 65.583 65.583 65.505 0.078 RESID 120 (P): CB 30.167 30.167 31.448 -1.281 RESID 121 (L): N 120.974 120.974 120.188 0.786 RESID 121 (L): HA 3.990 3.990 4.096 -0.106 RESID 121 (L): CA 58.436 58.436 57.493 0.943 RESID 121 (L): CB 40.988 40.988 41.763 -0.775 RESID 121 (L): H 7.587 7.587 8.087 -0.500 RESID 122 (A): N 121.982 121.982 121.457 0.525 RESID 122 (A): HA 3.743 3.743 3.930 -0.187 RESID 122 (A): CA 55.233 55.233 55.236 -0.003 RESID 122 (A): CB 17.687 17.687 18.084 -0.397 RESID 122 (A): H 8.593 8.593 8.299 0.294 RESID 123 (E): N 120.516 120.516 118.239 2.277 RESID 123 (E): HA 3.862 3.862 3.939 -0.077 RESID 123 (E): CA 59.995 59.995 59.352 0.643 RESID 123 (E): CB 29.298 29.298 29.528 -0.230 RESID 123 (E): H 8.568 8.568 8.572 -0.004 RESID 124 (S): N 116.054 116.054 116.365 -0.311 RESID 124 (S): HA 4.367 4.367 4.258 0.109 RESID 124 (S): CA 62.240 62.240 62.340 -0.100 RESID 124 (S): CB 63.074 63.074 62.764 0.310 RESID 124 (S): H 8.282 8.282 8.036 0.246 RESID 125 (I): N 120.575 120.575 121.985 -1.410 RESID 125 (I): HA 3.627 3.627 3.808 -0.181 RESID 125 (I): CA 64.655 64.655 64.573 0.082 RESID 125 (I): CB 37.413 37.413 36.794 0.619 RESID 125 (I): H 8.343 8.343 8.440 -0.097 RESID 126 (T): N 116.459 116.459 115.730 0.729 RESID 126 (T): HA 3.482 3.482 3.946 -0.464 RESID 126 (T): CA 68.679 68.679 67.214 1.465 RESID 126 (T): CB 67.075 67.075 67.935 -0.860 RESID 126 (T): H 8.056 8.056 8.217 -0.161 RESID 127 (D): N 120.236 120.236 122.614 -2.378 RESID 127 (D): HA 4.481 4.481 4.581 -0.100 RESID 127 (D): CA 58.322 58.322 57.838 0.484 RESID 127 (D): CB 41.822 41.822 41.012 0.810 RESID 127 (D): H 8.813 8.813 8.452 0.361 RESID 128 (V): N 116.904 116.904 119.831 -2.927 RESID 128 (V): HA 3.677 3.677 3.729 -0.052 RESID 128 (V): CA 66.346 66.346 66.271 0.075 RESID 128 (V): CB 31.351 31.351 31.283 0.068 RESID 128 (V): H 7.949 7.949 8.075 -0.126 RESID 129 (L): N 121.043 121.043 120.932 0.111 RESID 129 (L): HA 3.819 3.819 3.952 -0.133 RESID 129 (L): CA 58.742 58.742 58.395 0.347 RESID 129 (L): CB 42.370 42.370 41.928 0.442 RESID 129 (L): H 8.198 8.198 7.794 0.404 RESID 130 (V): N 114.370 114.370 117.986 -3.616 RESID 130 (V): HA 3.525 3.525 3.746 -0.221 RESID 130 (V): CA 66.004 66.004 66.154 -0.151 RESID 130 (V): CB 31.320 31.320 31.611 -0.291 RESID 130 (V): H 8.858 8.858 8.355 0.503 RESID 131 (R): N 115.890 115.890 120.331 -4.441 RESID 131 (R): HA 4.284 4.284 4.167 0.117 RESID 131 (R): CA 59.255 59.255 58.998 0.258 RESID 131 (R): CB 30.009 30.009 30.169 -0.160 RESID 131 (R): H 8.619 8.619 8.396 0.223 RESID 132 (T): N 106.654 106.654 110.327 -3.673 RESID 132 (T): HA 4.464 4.464 4.494 -0.030 RESID 132 (T): CA 64.081 64.081 62.926 1.155 RESID 132 (T): CB 69.870 69.870 70.313 -0.443 RESID 132 (T): H 7.530 7.530 7.714 -0.184 RESID 133 (K): N 117.426 117.426 119.974 -2.548 RESID 133 (K): HA 5.029 5.029 4.872 0.157 RESID 133 (K): CA 53.009 53.009 54.607 -1.598 RESID 133 (K): CB 31.044 31.044 32.542 -1.498 RESID 133 (K): H 7.691 7.691 7.939 -0.248 RESID 134 (R): N 120.904 120.904 121.401 -0.497 RESID 134 (R): HA 3.679 3.679 3.920 -0.241 RESID 134 (R): CA 61.456 61.456 60.894 0.562 RESID 134 (R): CB 30.261 30.261 29.979 0.282 RESID 134 (R): H 7.341 7.341 7.586 -0.245 RESID 135 (D): N 114.262 114.262 118.272 -4.010 RESID 135 (D): HA 4.238 4.238 4.331 -0.093 RESID 135 (D): CA 57.595 57.595 57.618 -0.023 RESID 135 (D): CB 39.961 39.961 39.896 0.065 RESID 135 (D): H 8.386 8.386 8.743 -0.357 RESID 136 (W): N 121.564 121.564 119.337 2.227 RESID 136 (W): HA 3.858 3.858 4.365 -0.507 RESID 136 (W): CA 62.373 62.373 59.837 2.536 RESID 136 (W): CB 28.807 28.807 29.413 -0.606 RESID 136 (W): H 7.844 7.844 7.812 0.032 RESID 137 (L): N 117.395 117.395 119.673 -2.278 RESID 137 (L): HA 3.461 3.461 3.877 -0.416 RESID 137 (L): CA 58.325 58.325 58.161 0.164 RESID 137 (L): CB 42.979 42.979 41.651 1.328 RESID 137 (L): H 8.623 8.623 8.496 0.127 RESID 138 (V): N 118.341 118.341 117.432 0.909 RESID 138 (V): HA 3.586 3.586 3.756 -0.170 RESID 138 (V): CA 66.501 66.501 64.989 1.512 RESID 138 (V): CB 31.588 31.588 32.069 -0.481 RESID 138 (V): H 8.631 8.631 7.902 0.729 RESID 139 (K): N 122.096 122.096 117.579 4.517 RESID 139 (K): HA 3.941 3.941 4.211 -0.270 RESID 139 (K): CA 58.925 58.925 58.437 0.488 RESID 139 (K): CB 31.752 31.752 32.575 -0.824 RESID 139 (K): H 7.695 7.695 8.421 -0.726 RESID 140 (Q): N 115.416 115.416 116.356 -0.940 RESID 140 (Q): HA 3.970 3.970 4.378 -0.408 RESID 140 (Q): CA 54.309 54.309 54.365 -0.057 RESID 140 (Q): CB 27.174 27.174 30.148 -2.974 RESID 140 (Q): H 7.344 7.344 8.043 -0.699 RESID 141 (R): N 110.160 110.160 115.881 -5.721 RESID 141 (R): HA 3.899 3.899 4.045 -0.146 RESID 141 (R): CA 57.400 57.400 56.238 1.162 RESID 141 (R): CB 25.640 25.640 27.708 -2.068 RESID 141 (R): H 7.677 7.677 7.292 0.385 RESID 142 (G): N 107.741 107.741 108.975 -1.234 RESID 142 (G): CA 45.633 45.633 46.572 -0.939 RESID 142 (G): H 8.931 8.931 8.560 0.371 RESID 143 (W): N 123.871 123.871 120.526 3.345 RESID 143 (W): HA 4.273 4.273 4.209 0.064 RESID 143 (W): CA 59.317 59.317 59.912 -0.595 RESID 143 (W): CB 28.435 28.435 29.099 -0.664 RESID 143 (W): H 9.004 9.004 7.706 1.298 RESID 144 (D): N 119.481 119.481 119.771 -0.290 RESID 144 (D): HA 4.553 4.553 4.378 0.175 RESID 144 (D): CA 57.825 57.825 58.822 -0.997 RESID 144 (D): CB 40.435 40.435 40.194 0.241 RESID 144 (D): H 8.071 8.071 8.215 -0.144 RESID 145 (G): N 109.653 109.653 107.372 2.281 RESID 145 (G): CA 46.856 46.856 46.685 0.171 RESID 145 (G): H 7.493 7.493 8.202 -0.709 RESID 146 (F): N 124.053 124.053 123.097 0.956 RESID 146 (F): HA 2.455 2.455 4.080 -1.625 RESID 146 (F): CA 60.349 60.349 61.392 -1.043 RESID 146 (F): CB 38.607 38.607 39.409 -0.802 RESID 146 (F): H 7.257 7.257 8.009 -0.752 RESID 147 (V): N 116.525 116.525 118.732 -2.207 RESID 147 (V): HA 3.298 3.298 3.560 -0.262 RESID 147 (V): CA 66.080 66.080 66.437 -0.357 RESID 147 (V): CB 31.904 31.904 31.653 0.251 RESID 147 (V): H 7.700 7.700 8.083 -0.383 RESID 148 (E): N 118.404 118.404 119.402 -0.998 RESID 148 (E): HA 3.985 3.985 4.011 -0.026 RESID 148 (E): CA 58.933 58.933 59.196 -0.263 RESID 148 (E): CB 29.535 29.535 29.653 -0.118 RESID 148 (E): H 7.801 7.801 8.101 -0.300 RESID 149 (F): N 120.305 120.305 118.731 1.574 RESID 149 (F): HA 3.970 3.970 4.125 -0.155 RESID 149 (F): CA 61.341 61.341 60.619 0.722 RESID 149 (F): CB 39.011 39.011 39.299 -0.288 RESID 149 (F): H 8.358 8.358 7.959 0.399 RESID 150 (F): N 112.582 112.582 113.337 -0.755 RESID 150 (F): HA 4.255 4.255 4.240 0.015 RESID 150 (F): CA 59.075 59.075 59.638 -0.563 RESID 150 (F): CB 39.487 39.487 39.602 -0.115 RESID 150 (F): H 6.927 6.927 7.624 -0.697 RESID 151 (H): N 118.966 118.966 119.225 -0.259 RESID 151 (H): HA 4.370 4.370 4.249 0.121 RESID 151 (H): CA 56.788 56.788 56.514 0.274 RESID 151 (H): CB 28.827 28.827 27.652 1.175 RESID 151 (H): H 7.483 7.483 8.000 -0.517 RESID 152 (V): N 120.499 120.499 122.975 -2.476 RESID 152 (V): HA 3.950 3.950 4.247 -0.297 RESID 152 (V): CA 62.110 62.110 63.899 -1.789 RESID 152 (V): CB 32.593 32.593 33.897 -1.304 RESID 152 (V): H 8.103 8.103 7.688 0.415 RESID 153 (E): N 123.580 123.580 120.603 2.977 RESID 153 (E): HA 4.162 4.162 4.544 -0.382 RESID 153 (E): CA 56.433 56.433 55.176 1.257 RESID 153 (E): CB 30.101 30.101 29.130 0.971 RESID 153 (E): H 8.446 8.446 8.387 0.059 RESID 154 (D): N 120.964 120.964 121.410 -0.446 RESID 154 (D): HA 4.565 4.565 4.873 -0.308 RESID 154 (D): CA 54.106 54.106 53.517 0.589 RESID 154 (D): CB 40.836 40.836 43.261 -2.425 RESID 154 (D): H 8.325 8.325 7.875 0.450 RESID 155 (L): N 122.311 122.311 118.596 3.715 RESID 155 (L): HA 4.230 4.230 4.786 -0.556 RESID 155 (L): CA 55.340 55.340 55.148 0.192 RESID 155 (L): CB 42.094 42.094 42.799 -0.705 RESID 155 (L): H 8.210 8.210 8.329 -0.119 RESID 156 (E): N 120.023 120.023 118.070 1.953 RESID 156 (E): HA 4.218 4.218 3.936 0.282 RESID 156 (E): CA 56.831 56.831 57.663 -0.832 RESID 156 (E): CB 29.930 29.930 28.406 1.524 RESID 156 (E): H 8.396 8.396 8.766 -0.370 RESID 157 (G): N 109.371 109.371 107.568 1.803 RESID 157 (G): CA 45.327 45.327 45.413 -0.086 RESID 157 (G): H 8.323 8.323 8.205 0.118 RESID 158 (G): N 108.074 108.074 113.594 -5.520 RESID 158 (G): CA 45.061 45.061 44.463 0.598 RESID 158 (G): H 8.226 8.226 7.941 0.285 RESID 159 (H): N 117.875 117.875 116.286 1.589 RESID 159 (H): HA 4.551 4.551 4.574 -0.023 RESID 159 (H): CA 55.600 55.600 55.023 0.577 RESID 159 (H): CB 29.800 29.800 30.510 -0.710 RESID 159 (H): H 8.210 8.210 7.694 0.516 RESID 161 (H): N 125.094 125.094 113.974 11.120 RESID 161 (H): HA 4.585 4.585 4.509 0.076 RESID 161 (H): H 8.162 8.162 7.488 0.674 N HA C CA CB H RESID 3 (D): 1.110 0.114 ----- -0.179 -0.801 0.059 RESID 4 (E): 3.920 0.254 ----- -0.951 -0.582 0.039 RESID 5 (L): 2.088 0.329 ----- 0.358 -0.588 0.105 RESID 6 (Y): 3.993 -0.539 ----- 1.436 0.158 0.581 RESID 7 (R): -0.502 -0.133 ----- 0.505 0.531 0.311 RESID 8 (Q): 0.104 -0.058 ----- -0.276 0.107 0.936 RESID 9 (S): -2.967 0.014 ----- 0.432 0.331 -0.154 RESID 10 (L): -3.068 0.007 ----- -0.326 -0.402 0.227 RESID 11 (E): 0.473 0.005 ----- -0.167 -0.217 0.120 RESID 12 (I): -2.265 -0.371 ----- 0.232 1.587 -0.353 RESID 13 (I): -1.306 -0.263 ----- 0.912 0.173 0.604 RESID 14 (S): -2.159 -0.136 ----- 0.047 -0.812 0.657 RESID 15 (R): -2.166 0.070 ----- -0.117 -0.354 -0.438 RESID 16 (Y): -1.577 0.042 ----- -0.463 0.247 0.371 RESID 17 (L): -0.222 -0.394 ----- 1.121 -1.149 0.069 RESID 18 (R): -3.412 -0.097 ----- 1.300 0.512 0.151 RESID 19 (E): 2.464 -0.095 ----- 0.678 0.727 -0.172 RESID 20 (Q): -0.006 -0.283 ----- -0.002 0.899 -0.291 RESID 21 (A): -3.360 -0.111 ----- -0.421 1.446 -0.124 RESID 22 (T): -3.654 0.115 ----- -0.379 1.160 0.241 RESID 23 (G): 0.321 ----- ----- 0.294 ----- 0.514 RESID 24 (A): 1.255 -0.345 ----- -0.654 -1.265 -0.516 RESID 25 (K): 1.849 -0.359 ----- 0.480 -0.846 0.102 RESID 26 (D): 0.218 0.074 ----- 0.289 -0.565 0.351 RESID 27 (T): 3.674 -0.132 ----- 0.166 0.091 0.183 RESID 28 (K): 1.514 -0.095 ----- 0.268 -0.680 0.341 RESID 29 (P): ----- 0.047 ----- -0.085 -0.099 ----- RESID 30 (M): -2.531 0.043 ----- 0.204 0.862 0.206 RESID 31 (G): -0.962 ----- ----- 0.339 ----- 0.493 RESID 32 (R): 0.470 0.148 ----- -1.940 -0.134 -0.245 RESID 33 (S): 8.262 -0.059 ----- 0.108 -1.008 0.625 RESID 34 (G): -2.343 ----- ----- 0.289 ----- 0.128 RESID 35 (A): -3.882 0.318 ----- -0.253 -0.156 0.026 RESID 36 (T): 0.986 0.064 ----- 0.126 -0.180 0.561 RESID 37 (S): 0.813 -0.088 ----- 1.514 -0.653 0.681 RESID 38 (R): -0.915 -0.126 ----- 1.563 0.090 0.613 RESID 39 (K): 0.517 0.124 ----- -0.245 0.897 -0.462 RESID 40 (A): 2.327 -0.008 ----- 0.700 0.436 1.572 RESID 41 (L): -0.185 0.096 ----- 0.107 -0.083 0.381 RESID 42 (E): 1.552 -0.074 ----- 0.188 0.158 -0.163 RESID 43 (T): -1.183 -0.259 ----- 0.867 -0.546 0.191 RESID 44 (L): 1.866 -0.099 ----- 0.305 -0.060 0.193 RESID 45 (R): -0.586 -0.204 ----- 0.115 0.441 0.800 RESID 46 (R): -2.691 0.127 ----- -0.833 0.007 -0.575 RESID 47 (V): 0.428 -0.020 ----- -1.602 1.067 0.478 RESID 48 (G): 1.347 ----- ----- -0.569 ----- 0.730 RESID 49 (D): -1.363 0.030 ----- -0.431 0.203 -0.622 RESID 50 (G): -0.961 ----- ----- -0.362 ----- -0.160 RESID 51 (V): -1.296 0.440 ----- 0.008 0.243 -0.152 RESID 52 (Q): -0.316 -0.048 ----- 1.068 1.025 0.087 RESID 53 (R): -2.633 0.101 ----- 0.462 0.409 -0.394 RESID 54 (N): -0.953 -0.070 ----- -1.009 -0.117 -0.298 RESID 55 (H): -3.777 0.474 ----- -1.234 -1.181 -0.881 RESID 56 (E): 1.587 0.235 ----- 1.380 0.729 -1.159 RESID 57 (T): -0.491 -0.060 ----- 0.868 -0.569 0.147 RESID 58 (A): 2.634 0.052 ----- 0.188 -0.311 0.696 RESID 59 (F): 1.330 0.406 ----- -1.873 -2.947 0.835 RESID 60 (Q): 1.230 0.070 ----- -0.279 0.152 -0.052 RESID 61 (G): 0.278 ----- ----- 0.047 ----- -0.038 RESID 62 (M): 0.363 -0.189 ----- 0.331 1.078 0.428 RESID 63 (L): -0.735 0.150 ----- -0.763 1.294 -0.444 RESID 64 (R): -1.835 0.058 ----- -0.576 -0.331 -0.204 RESID 65 (K): -0.635 -0.164 ----- -0.420 -0.206 -0.251 RESID 66 (L): -0.747 -0.151 ----- -0.495 0.426 -0.090 RESID 67 (D): 0.429 0.155 ----- -0.846 -0.275 0.153 RESID 68 (I): -2.104 -0.064 ----- 0.408 1.399 -0.357 RESID 69 (K): -0.374 -0.265 ----- 0.682 0.580 1.089 RESID 70 (N): -0.821 -0.097 ----- -0.098 -0.562 -0.139 RESID 71 (E): -1.152 0.059 ----- -0.606 -0.091 -0.008 RESID 72 (D): 1.511 0.066 ----- -0.472 -0.747 -0.547 RESID 73 (D): 0.368 0.097 ----- -1.047 1.272 0.429 RESID 74 (V): -2.963 0.105 ----- -1.138 -0.476 0.178 RESID 75 (K): -0.003 0.125 ----- -0.510 -0.154 -0.149 RESID 76 (S): -2.038 0.256 ----- -1.630 -0.133 -0.238 RESID 77 (L): -0.138 0.191 ----- -1.053 0.099 -0.359 RESID 78 (S): 1.440 -0.104 ----- 0.171 -0.780 0.116 RESID 79 (R): -0.823 0.066 ----- 0.304 0.359 0.251 RESID 80 (V): -3.999 0.150 ----- -2.147 0.530 0.071 RESID 81 (M): -0.509 -0.028 ----- 0.639 1.088 -0.208 RESID 82 (I): -1.510 0.053 ----- -1.633 0.669 -0.076 RESID 83 (H): 0.274 -0.155 ----- -0.255 0.531 0.313 RESID 84 (V): -3.040 0.025 ----- -1.333 0.656 -0.185 RESID 85 (F): -0.326 -0.085 ----- 0.736 1.234 0.155 RESID 86 (S): -1.191 -0.100 ----- -0.023 0.528 -0.211 RESID 87 (D): 0.086 -0.026 ----- -1.241 -0.445 0.093 RESID 88 (G): 0.496 ----- ----- -0.298 ----- 0.237 RESID 89 (V): 3.681 -0.419 ----- 1.278 -0.163 0.429 RESID 90 (T): 10.159 -0.289 ----- 0.646 -0.331 0.069 RESID 91 (N): ----- -0.278 ----- -1.268 1.591 0.853 RESID 92 (W): -6.987 0.333 ----- 1.065 1.115 0.776 RESID 93 (G): -0.691 ----- ----- 0.643 ----- 0.197 RESID 94 (R): 1.750 -0.176 ----- -0.068 0.136 0.735 RESID 95 (I): 0.326 -0.432 ----- 1.041 0.526 -0.719 RESID 96 (V): -0.527 -0.091 ----- 0.111 -0.300 1.080 RESID 97 (T): 4.240 -0.386 ----- 0.896 -1.714 0.952 RESID 98 (L): -1.022 -0.333 ----- 0.421 -0.810 -0.429 RESID 99 (I): 0.110 -0.211 ----- 0.619 0.788 0.132 RESID 100 (S): -0.499 0.046 ----- 1.028 -0.226 0.229 RESID 101 (F): -0.154 -0.507 ----- 0.623 -0.899 0.347 RESID 102 (G): -0.818 ----- ----- 1.154 ----- 0.033 RESID 103 (A): -0.223 -0.240 ----- 1.135 0.034 0.288 RESID 104 (F): 0.600 -0.241 ----- 0.671 0.268 -0.040 RESID 105 (V): 1.390 -0.259 ----- -0.129 -0.214 0.265 RESID 106 (A): 1.018 -0.174 ----- 0.154 -0.075 0.651 RESID 107 (K): -2.791 -0.125 ----- 0.745 -0.158 0.308 RESID 108 (H): 1.303 -0.046 ----- 0.565 0.291 -0.093 RESID 109 (L): -1.769 -0.159 ----- -0.786 -1.919 0.532 RESID 110 (K): -1.357 0.038 ----- -0.741 0.004 -0.482 RESID 111 (T): -0.317 0.007 ----- 0.114 -0.290 0.101 RESID 112 (I): -1.492 0.226 ----- -0.107 -0.428 -0.196 RESID 113 (N): 0.535 0.213 ----- -0.635 0.223 -0.338 RESID 114 (Q): -0.939 0.384 ----- -1.339 1.852 0.177 RESID 115 (E): -0.404 -0.327 ----- 0.227 -0.351 1.070 RESID 116 (S): 0.576 0.054 ----- -0.178 -0.772 0.148 RESID 117 (S): 0.242 0.120 ----- -0.564 0.722 0.203 RESID 118 (I): 1.468 -0.179 ----- 0.511 -0.860 0.256 RESID 119 (E): 0.404 0.091 ----- 0.170 -1.512 -0.293 RESID 120 (P): ----- -0.009 ----- 0.078 -1.281 ----- RESID 121 (L): 0.786 -0.106 ----- 0.943 -0.775 -0.500 RESID 122 (A): 0.525 -0.187 ----- -0.003 -0.397 0.294 RESID 123 (E): 2.277 -0.077 ----- 0.643 -0.230 -0.004 RESID 124 (S): -0.311 0.109 ----- -0.100 0.310 0.246 RESID 125 (I): -1.410 -0.181 ----- 0.082 0.619 -0.097 RESID 126 (T): 0.729 -0.464 ----- 1.465 -0.860 -0.161 RESID 127 (D): -2.378 -0.100 ----- 0.484 0.810 0.361 RESID 128 (V): -2.927 -0.052 ----- 0.075 0.068 -0.126 RESID 129 (L): 0.111 -0.133 ----- 0.347 0.442 0.404 RESID 130 (V): -3.616 -0.221 ----- -0.151 -0.291 0.503 RESID 131 (R): -4.441 0.117 ----- 0.258 -0.160 0.223 RESID 132 (T): -3.673 -0.030 ----- 1.155 -0.443 -0.184 RESID 133 (K): -2.548 0.157 ----- -1.598 -1.498 -0.248 RESID 134 (R): -0.497 -0.241 ----- 0.562 0.282 -0.245 RESID 135 (D): -4.010 -0.093 ----- -0.023 0.065 -0.357 RESID 136 (W): 2.227 -0.507 ----- 2.536 -0.606 0.032 RESID 137 (L): -2.278 -0.416 ----- 0.164 1.328 0.127 RESID 138 (V): 0.909 -0.170 ----- 1.512 -0.481 0.729 RESID 139 (K): 4.517 -0.270 ----- 0.488 -0.824 -0.726 RESID 140 (Q): -0.940 -0.408 ----- -0.057 -2.974 -0.699 RESID 141 (R): -5.721 -0.146 ----- 1.162 -2.068 0.385 RESID 142 (G): -1.234 ----- ----- -0.939 ----- 0.371 RESID 143 (W): 3.345 0.064 ----- -0.595 -0.664 1.298 RESID 144 (D): -0.290 0.175 ----- -0.997 0.241 -0.144 RESID 145 (G): 2.281 ----- ----- 0.171 ----- -0.709 RESID 146 (F): 0.956 -1.625 ----- -1.043 -0.802 -0.752 RESID 147 (V): -2.207 -0.262 ----- -0.357 0.251 -0.383 RESID 148 (E): -0.998 -0.026 ----- -0.263 -0.118 -0.300 RESID 149 (F): 1.574 -0.155 ----- 0.722 -0.288 0.399 RESID 150 (F): -0.755 0.015 ----- -0.563 -0.115 -0.697 RESID 151 (H): -0.259 0.121 ----- 0.274 1.175 -0.517 RESID 152 (V): -2.476 -0.297 ----- -1.789 -1.304 0.415 RESID 153 (E): 2.977 -0.382 ----- 1.257 0.971 0.059 RESID 154 (D): -0.446 -0.308 ----- 0.589 -2.425 0.450 RESID 155 (L): 3.715 -0.556 ----- 0.192 -0.705 -0.119 RESID 156 (E): 1.953 0.282 ----- -0.832 1.524 -0.370 RESID 157 (G): 1.803 ----- ----- -0.086 ----- 0.118 RESID 158 (G): -5.520 ----- ----- 0.598 ----- 0.285 RESID 159 (H): 1.589 -0.023 ----- 0.577 -0.710 0.516 RESID 161 (H): 11.120 0.076 ----- ----- ----- 0.674 DATA CS_STAT_INFO N RMS: 2.475 ppm Count: 155 Average Difference: 0.147 +/- 2.479 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 172 Average Difference: 0.029 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.806 ppm Count: 158 Average Difference: -0.042 +/- 0.807 ppm DATA CS_STAT_INFO CB RMS: 0.851 ppm Count: 145 Average Difference: 0.064 +/- 0.852 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 156 Average Difference: -0.103 +/- 0.453 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.333 4.333 4.247 0.086 RESID 2 (E): CA 56.183 56.183 55.494 0.689 RESID 2 (E): CB 30.150 30.150 30.314 -0.164 RESID 3 (D): N 122.553 122.553 119.551 3.002 RESID 3 (D): HA 4.729 4.729 4.611 0.118 RESID 3 (D): CA 53.659 53.659 53.470 0.189 RESID 3 (D): CB 41.319 41.319 43.098 -1.779 RESID 3 (D): H 8.437 8.437 8.290 0.147 RESID 4 (E): N 125.121 125.121 123.824 1.297 RESID 4 (E): HA 4.235 4.235 4.073 0.162 RESID 4 (E): CA 58.915 58.915 59.460 -0.545 RESID 4 (E): CB 29.274 29.274 29.773 -0.499 RESID 4 (E): H 8.726 8.726 8.827 -0.101 RESID 5 (L): N 120.976 120.976 120.536 0.440 RESID 5 (L): HA 4.517 4.517 4.158 0.359 RESID 5 (L): CA 57.939 57.939 57.872 0.067 RESID 5 (L): CB 40.917 40.917 41.843 -0.926 RESID 5 (L): H 8.381 8.381 8.613 -0.232 RESID 6 (Y): N 123.977 123.977 119.958 4.019 RESID 6 (Y): HA 3.865 3.865 4.378 -0.513 RESID 6 (Y): CA 62.721 62.721 61.402 1.319 RESID 6 (Y): CB 38.475 38.475 38.183 0.292 RESID 6 (Y): H 8.342 8.342 7.597 0.745 RESID 7 (R): N 118.301 118.301 119.176 -0.875 RESID 7 (R): HA 3.828 3.828 3.964 -0.136 RESID 7 (R): CA 59.619 59.619 59.493 0.126 RESID 7 (R): CB 29.720 29.720 29.444 0.276 RESID 7 (R): H 8.452 8.452 8.124 0.328 RESID 8 (Q): N 119.421 119.421 119.555 -0.134 RESID 8 (Q): HA 3.944 3.944 3.924 0.020 RESID 8 (Q): CA 58.827 58.827 59.104 -0.277 RESID 8 (Q): CB 28.918 28.918 28.741 0.177 RESID 8 (Q): H 8.894 8.894 8.127 0.767 RESID 9 (S): N 113.384 113.384 116.186 -2.802 RESID 9 (S): HA 4.007 4.007 3.715 0.292 RESID 9 (S): CA 62.117 62.117 61.546 0.571 RESID 9 (S): CB 63.544 63.544 63.126 0.418 RESID 9 (S): H 8.018 8.018 7.974 0.044 RESID 10 (L): N 121.112 121.112 124.101 -2.989 RESID 10 (L): HA 4.130 4.130 4.086 0.044 RESID 10 (L): CA 57.022 57.022 57.400 -0.378 RESID 10 (L): CB 41.146 41.146 41.549 -0.403 RESID 10 (L): H 8.599 8.599 8.249 0.350 RESID 11 (E): N 120.653 120.653 119.932 0.721 RESID 11 (E): HA 3.914 3.914 3.863 0.051 RESID 11 (E): CA 59.627 59.627 59.802 -0.175 RESID 11 (E): CB 29.298 29.298 29.645 -0.347 RESID 11 (E): H 7.806 7.806 7.974 -0.168 RESID 12 (I): N 117.297 117.297 119.513 -2.216 RESID 12 (I): HA 3.121 3.121 3.595 -0.474 RESID 12 (I): CA 65.774 65.774 65.486 0.288 RESID 12 (I): CB 39.143 39.143 37.816 1.327 RESID 12 (I): H 7.401 7.401 7.656 -0.255 RESID 13 (I): N 117.560 117.560 119.185 -1.625 RESID 13 (I): HA 3.302 3.302 3.458 -0.156 RESID 13 (I): CA 66.420 66.420 65.890 0.530 RESID 13 (I): CB 37.714 37.714 37.474 0.240 RESID 13 (I): H 8.378 8.378 8.093 0.285 RESID 14 (S): N 113.892 113.892 115.659 -1.767 RESID 14 (S): HA 3.889 3.889 3.993 -0.104 RESID 14 (S): CA 62.310 62.310 61.711 0.599 RESID 14 (S): CB 62.282 62.282 63.008 -0.726 RESID 14 (S): H 9.048 9.048 8.280 0.768 RESID 15 (R): N 118.890 118.890 120.846 -1.956 RESID 15 (R): HA 4.033 4.033 3.948 0.085 RESID 15 (R): CA 59.496 59.496 59.384 0.112 RESID 15 (R): CB 29.727 29.727 30.145 -0.418 RESID 15 (R): H 7.655 7.655 7.451 0.204 RESID 16 (Y): N 119.757 119.757 121.714 -1.957 RESID 16 (Y): HA 4.146 4.146 4.128 0.018 RESID 16 (Y): CA 61.265 61.265 61.738 -0.473 RESID 16 (Y): CB 38.495 38.495 38.349 0.146 RESID 16 (Y): H 8.351 8.351 8.209 0.142 RESID 17 (L): N 118.494 118.494 119.159 -0.665 RESID 17 (L): HA 3.375 3.375 3.759 -0.384 RESID 17 (L): CA 59.627 59.627 58.482 1.145 RESID 17 (L): CB 39.949 39.949 41.095 -1.146 RESID 17 (L): H 8.578 8.578 8.605 -0.027 RESID 18 (R): N 115.962 115.962 118.683 -2.721 RESID 18 (R): HA 3.858 3.858 3.901 -0.043 RESID 18 (R): CA 60.233 60.233 58.780 1.453 RESID 18 (R): CB 29.993 29.993 29.786 0.207 RESID 18 (R): H 8.044 8.044 7.887 0.157 RESID 19 (E): N 120.998 120.998 119.410 1.588 RESID 19 (E): HA 4.153 4.153 4.036 0.117 RESID 19 (E): CA 58.857 58.857 58.809 0.048 RESID 19 (E): CB 29.661 29.661 28.850 0.811 RESID 19 (E): H 8.268 8.268 8.318 -0.050 RESID 20 (Q): N 119.903 119.903 118.165 1.738 RESID 20 (Q): HA 3.715 3.715 3.984 -0.269 RESID 20 (Q): CA 58.008 58.008 57.721 0.287 RESID 20 (Q): CB 28.666 28.666 27.799 0.867 RESID 20 (Q): H 8.193 8.193 8.136 0.057 RESID 21 (A): N 117.771 117.771 120.603 -2.832 RESID 21 (A): HA 3.985 3.985 4.101 -0.116 RESID 21 (A): CA 54.397 54.397 54.575 -0.178 RESID 21 (A): CB 20.022 20.022 18.844 1.178 RESID 21 (A): H 7.883 7.883 7.468 0.415 RESID 22 (T): N 103.721 103.721 109.662 -5.941 RESID 22 (T): HA 4.279 4.279 4.185 0.094 RESID 22 (T): CA 62.357 62.357 63.400 -1.043 RESID 22 (T): CB 71.071 71.071 69.942 1.129 RESID 22 (T): H 8.024 8.024 7.780 0.244 RESID 23 (G): N 111.610 111.610 111.412 0.198 RESID 23 (G): CA 45.574 45.574 45.232 0.342 RESID 23 (G): H 8.155 8.155 8.111 0.044 RESID 24 (A): N 123.004 123.004 122.622 0.382 RESID 24 (A): HA 4.526 4.526 4.613 -0.087 RESID 24 (A): CA 50.763 50.763 51.645 -0.882 RESID 24 (A): CB 20.186 20.186 21.195 -1.009 RESID 24 (A): H 7.763 7.763 7.610 0.153 RESID 25 (K): N 121.392 121.392 122.056 -0.664 RESID 25 (K): HA 4.181 4.181 4.166 0.015 RESID 25 (K): CA 55.729 55.729 56.325 -0.596 RESID 25 (K): CB 33.175 33.175 32.706 0.469 RESID 25 (K): H 8.349 8.349 8.218 0.131 RESID 26 (D): N 124.433 124.433 120.153 4.280 RESID 26 (D): HA 4.618 4.618 4.666 -0.048 RESID 26 (D): CA 53.735 53.735 53.648 0.087 RESID 26 (D): CB 41.402 41.402 41.838 -0.436 RESID 26 (D): H 8.803 8.803 8.633 0.170 RESID 27 (T): N 116.332 116.332 115.369 0.963 RESID 27 (T): HA 4.249 4.249 4.438 -0.189 RESID 27 (T): CA 61.268 61.268 60.912 0.356 RESID 27 (T): CB 68.993 68.993 68.894 0.099 RESID 27 (T): H 8.363 8.363 8.275 0.088 RESID 28 (K): N 125.551 125.551 123.364 2.187 RESID 28 (K): HA 4.437 4.437 4.515 -0.078 RESID 28 (K): CA 55.188 55.188 54.704 0.484 RESID 28 (K): CB 31.409 31.409 32.261 -0.852 RESID 28 (K): H 8.346 8.346 7.708 0.638 RESID 29 (P): HA 4.392 4.392 4.357 0.035 RESID 29 (P): CA 63.164 63.164 63.757 -0.593 RESID 29 (P): CB 31.904 31.904 31.936 -0.033 RESID 30 (M): N 121.136 121.136 124.836 -3.700 RESID 30 (M): HA 4.381 4.381 4.213 0.168 RESID 30 (M): CA 55.229 55.229 57.450 -2.220 RESID 30 (M): CB 33.819 33.819 33.308 0.511 RESID 30 (M): H 8.585 8.585 8.680 -0.095 RESID 31 (G): N 109.849 109.849 104.170 5.679 RESID 31 (G): CA 44.983 44.983 45.303 -0.320 RESID 31 (G): H 8.930 8.930 7.637 1.293 RESID 32 (R): N 121.001 121.001 122.658 -1.657 RESID 32 (R): HA 4.239 4.239 4.408 -0.169 RESID 32 (R): CA 56.755 56.755 56.845 -0.090 RESID 32 (R): CB 30.110 30.110 31.185 -1.075 RESID 32 (R): H 8.447 8.447 8.614 -0.167 RESID 33 (S): N 119.991 119.991 113.731 6.260 RESID 33 (S): HA 4.386 4.386 4.686 -0.300 RESID 33 (S): CA 58.502 58.502 57.086 1.416 RESID 33 (S): CB 62.609 62.609 65.256 -2.647 RESID 33 (S): H 8.667 8.667 7.922 0.745 RESID 34 (G): N 108.582 108.582 111.378 -2.796 RESID 34 (G): CA 46.637 46.637 45.412 1.225 RESID 34 (G): H 8.216 8.216 8.787 -0.571 RESID 35 (A): N 123.445 123.445 124.133 -0.688 RESID 35 (A): HA 4.193 4.193 4.174 0.019 RESID 35 (A): CA 54.770 54.770 55.341 -0.571 RESID 35 (A): CB 18.437 18.437 18.376 0.061 RESID 35 (A): H 8.506 8.506 8.499 0.007 RESID 36 (T): N 115.716 115.716 114.969 0.747 RESID 36 (T): HA 3.919 3.919 3.964 -0.045 RESID 36 (T): CA 67.249 67.249 66.854 0.395 RESID 36 (T): CB 68.225 68.225 68.474 -0.249 RESID 36 (T): H 8.262 8.262 8.383 -0.121 RESID 37 (S): N 117.911 117.911 117.437 0.474 RESID 37 (S): HA 3.869 3.869 3.897 -0.028 RESID 37 (S): CA 62.333 62.333 61.271 1.062 RESID 37 (S): CB 62.333 62.333 62.527 -0.194 RESID 37 (S): H 8.389 8.389 8.246 0.143 RESID 38 (R): N 120.924 120.924 122.804 -1.880 RESID 38 (R): HA 3.901 3.901 3.911 -0.010 RESID 38 (R): CA 59.923 59.923 59.593 0.330 RESID 38 (R): CB 29.759 29.759 30.202 -0.443 RESID 38 (R): H 8.278 8.278 7.817 0.461 RESID 39 (K): N 119.172 119.172 118.973 0.199 RESID 39 (K): HA 4.151 4.151 3.954 0.197 RESID 39 (K): CA 59.086 59.086 59.658 -0.572 RESID 39 (K): CB 32.807 32.807 32.218 0.589 RESID 39 (K): H 7.930 7.930 8.161 -0.231 RESID 40 (A): N 125.586 125.586 122.638 2.948 RESID 40 (A): HA 4.175 4.175 4.339 -0.164 RESID 40 (A): CA 55.633 55.633 55.242 0.391 RESID 40 (A): CB 18.675 18.675 18.686 -0.011 RESID 40 (A): H 9.192 9.192 8.367 0.825 RESID 41 (L): N 120.080 120.080 120.324 -0.244 RESID 41 (L): HA 3.930 3.930 3.948 -0.018 RESID 41 (L): CA 58.169 58.169 58.084 0.085 RESID 41 (L): CB 41.683 41.683 41.809 -0.126 RESID 41 (L): H 8.209 8.209 8.384 -0.175 RESID 42 (E): N 117.875 117.875 116.797 1.078 RESID 42 (E): HA 3.977 3.977 4.034 -0.057 RESID 42 (E): CA 59.335 59.335 59.292 0.043 RESID 42 (E): CB 29.176 29.176 28.997 0.179 RESID 42 (E): H 8.197 8.197 8.371 -0.174 RESID 43 (T): N 116.912 116.912 117.577 -0.665 RESID 43 (T): HA 3.793 3.793 4.029 -0.236 RESID 43 (T): CA 67.517 67.517 67.194 0.323 RESID 43 (T): CB 68.089 68.089 68.588 -0.499 RESID 43 (T): H 8.183 8.183 7.806 0.377 RESID 44 (L): N 123.099 123.099 121.362 1.737 RESID 44 (L): HA 3.699 3.699 3.995 -0.296 RESID 44 (L): CA 58.261 58.261 58.165 0.096 RESID 44 (L): CB 40.988 40.988 41.368 -0.380 RESID 44 (L): H 8.509 8.509 8.508 0.001 RESID 45 (R): N 116.885 116.885 117.373 -0.488 RESID 45 (R): HA 4.125 4.125 4.489 -0.364 RESID 45 (R): CA 59.617 59.617 58.978 0.639 RESID 45 (R): CB 30.423 30.423 29.933 0.490 RESID 45 (R): H 8.398 8.398 8.114 0.284 RESID 46 (R): N 117.297 117.297 120.307 -3.010 RESID 46 (R): HA 4.229 4.229 4.226 0.003 RESID 46 (R): CA 58.427 58.427 58.955 -0.528 RESID 46 (R): CB 30.408 30.408 30.182 0.226 RESID 46 (R): H 7.421 7.421 7.825 -0.404 RESID 47 (V): N 114.304 114.304 115.530 -1.226 RESID 47 (V): HA 4.094 4.094 4.056 0.038 RESID 47 (V): CA 63.242 63.242 64.707 -1.465 RESID 47 (V): CB 32.378 32.378 31.358 1.020 RESID 47 (V): H 8.515 8.515 8.117 0.398 RESID 48 (G): N 110.132 110.132 109.388 0.744 RESID 48 (G): CA 46.588 46.588 47.692 -1.104 RESID 48 (G): H 8.890 8.890 8.522 0.368 RESID 49 (D): N 121.292 121.292 122.814 -1.522 RESID 49 (D): HA 4.456 4.456 4.439 0.017 RESID 49 (D): CA 57.787 57.787 57.829 -0.042 RESID 49 (D): CB 40.912 40.912 40.673 0.239 RESID 49 (D): H 7.392 7.392 8.062 -0.670 RESID 50 (G): N 106.682 106.682 107.914 -1.232 RESID 50 (G): CA 46.932 46.932 47.482 -0.550 RESID 50 (G): H 8.132 8.132 7.644 0.488 RESID 51 (V): N 121.747 121.747 123.216 -1.469 RESID 51 (V): HA 3.944 3.944 4.178 -0.234 RESID 51 (V): CA 66.355 66.355 65.923 0.432 RESID 51 (V): CB 31.594 31.594 31.680 -0.086 RESID 51 (V): H 7.476 7.476 7.905 -0.429 RESID 52 (Q): N 118.494 118.494 119.270 -0.776 RESID 52 (Q): HA 3.913 3.913 4.124 -0.211 RESID 52 (Q): CA 60.391 60.391 59.669 0.722 RESID 52 (Q): CB 29.682 29.682 28.720 0.962 RESID 52 (Q): H 8.439 8.439 8.693 -0.254 RESID 53 (R): N 116.807 116.807 117.152 -0.345 RESID 53 (R): HA 4.163 4.163 4.109 0.054 RESID 53 (R): CA 59.086 59.086 58.765 0.321 RESID 53 (R): CB 30.009 30.009 30.027 -0.018 RESID 53 (R): H 7.873 7.873 8.608 -0.735 RESID 54 (N): N 116.356 116.356 114.775 1.581 RESID 54 (N): HA 4.448 4.448 4.580 -0.132 RESID 54 (N): CA 54.694 54.694 54.941 -0.248 RESID 54 (N): CB 38.302 38.302 38.617 -0.316 RESID 54 (N): H 8.123 8.123 7.689 0.434 RESID 55 (H): N 114.809 114.809 117.971 -3.162 RESID 55 (H): HA 4.504 4.504 4.449 0.055 RESID 55 (H): CA 55.949 55.949 58.444 -2.495 RESID 55 (H): CB 28.341 28.341 30.508 -2.167 RESID 55 (H): H 7.558 7.558 8.280 -0.722 RESID 56 (E): N 121.943 121.943 120.984 0.959 RESID 56 (E): HA 3.640 3.640 4.033 -0.393 RESID 56 (E): CA 61.360 61.360 60.535 0.825 RESID 56 (E): CB 30.006 30.006 29.567 0.439 RESID 56 (E): H 7.071 7.071 8.643 -1.572 RESID 57 (T): N 112.827 112.827 113.794 -0.967 RESID 57 (T): HA 3.984 3.984 4.122 -0.138 RESID 57 (T): CA 66.247 66.247 65.805 0.442 RESID 57 (T): CB 68.002 68.002 68.473 -0.471 RESID 57 (T): H 8.324 8.324 8.441 -0.117 RESID 58 (A): N 126.520 126.520 124.075 2.445 RESID 58 (A): HA 4.147 4.147 4.060 0.087 RESID 58 (A): CA 54.707 54.707 54.775 -0.068 RESID 58 (A): CB 17.734 17.734 17.875 -0.141 RESID 58 (A): H 7.910 7.910 7.463 0.447 RESID 59 (F): N 119.326 119.326 118.284 1.042 RESID 59 (F): HA 4.518 4.518 4.076 0.442 RESID 59 (F): CA 56.946 56.946 59.490 -2.544 RESID 59 (F): CB 34.583 34.583 37.527 -2.944 RESID 59 (F): H 9.017 9.017 8.014 1.003 RESID 60 (Q): N 119.670 119.670 118.477 1.193 RESID 60 (Q): HA 4.232 4.232 4.200 0.032 RESID 60 (Q): CA 59.359 59.359 59.285 0.074 RESID 60 (Q): CB 28.009 28.009 28.046 -0.037 RESID 60 (Q): H 8.678 8.678 8.817 -0.139 RESID 61 (G): N 106.140 106.140 105.969 0.171 RESID 61 (G): CA 47.085 47.085 46.937 0.148 RESID 61 (G): H 7.975 7.975 7.909 0.066 RESID 62 (M): N 120.973 120.973 120.188 0.785 RESID 62 (M): HA 4.080 4.080 4.352 -0.272 RESID 62 (M): CA 58.752 58.752 58.366 0.386 RESID 62 (M): CB 33.824 33.824 32.829 0.995 RESID 62 (M): H 8.007 8.007 7.550 0.457 RESID 63 (L): N 119.043 119.043 120.453 -1.410 RESID 63 (L): HA 4.139 4.139 4.051 0.088 RESID 63 (L): CA 57.645 57.645 58.001 -0.356 RESID 63 (L): CB 42.173 42.173 40.886 1.287 RESID 63 (L): H 8.394 8.394 8.496 -0.102 RESID 64 (R): N 117.294 117.294 118.127 -0.833 RESID 64 (R): HA 4.090 4.090 4.113 -0.023 RESID 64 (R): CA 58.551 58.551 58.493 0.058 RESID 64 (R): CB 29.772 29.772 30.153 -0.381 RESID 64 (R): H 7.912 7.912 8.070 -0.159 RESID 65 (K): N 116.840 116.840 116.018 0.822 RESID 65 (K): HA 4.165 4.165 4.466 -0.301 RESID 65 (K): CA 57.175 57.175 57.035 0.140 RESID 65 (K): CB 32.299 32.299 32.834 -0.535 RESID 65 (K): H 7.506 7.506 7.833 -0.327 RESID 66 (L): N 119.257 119.257 120.558 -1.301 RESID 66 (L): HA 4.232 4.232 4.339 -0.107 RESID 66 (L): CA 55.442 55.442 56.495 -1.052 RESID 66 (L): CB 43.042 43.042 42.860 0.182 RESID 66 (L): H 7.736 7.736 7.635 0.101 RESID 67 (D): N 119.743 119.743 114.438 5.305 RESID 67 (D): HA 4.457 4.457 4.446 0.011 RESID 67 (D): CA 53.850 53.850 57.106 -3.256 RESID 67 (D): CB 40.195 40.195 40.861 -0.666 RESID 67 (D): H 8.068 8.068 8.017 0.051 RESID 68 (I): N 120.055 120.055 117.293 2.762 RESID 68 (I): HA 3.870 3.870 3.899 -0.029 RESID 68 (I): CA 61.524 61.524 62.216 -0.692 RESID 68 (I): CB 37.986 37.986 37.562 0.423 RESID 68 (I): H 8.275 8.275 8.336 -0.061 RESID 69 (K): N 126.186 126.186 124.589 1.597 RESID 69 (K): HA 4.481 4.481 4.539 -0.058 RESID 69 (K): CA 56.304 56.304 55.829 0.475 RESID 69 (K): CB 34.136 34.136 33.846 0.290 RESID 69 (K): H 9.722 9.722 8.868 0.854 RESID 70 (N): N 115.056 115.056 115.433 -0.377 RESID 70 (N): HA 4.700 4.700 4.784 -0.084 RESID 70 (N): CA 51.977 51.977 52.339 -0.361 RESID 70 (N): CB 39.474 39.474 39.515 -0.041 RESID 70 (N): H 7.959 7.959 8.073 -0.114 RESID 71 (E): N 118.214 118.214 120.020 -1.806 RESID 71 (E): HA 3.967 3.967 3.923 0.044 RESID 71 (E): CA 59.354 59.354 59.364 -0.009 RESID 71 (E): CB 29.520 29.520 29.647 -0.127 RESID 71 (E): H 8.831 8.831 8.883 -0.052 RESID 72 (D): N 120.319 120.319 118.612 1.707 RESID 72 (D): HA 4.422 4.422 4.363 0.059 RESID 72 (D): CA 57.036 57.036 57.470 -0.434 RESID 72 (D): CB 39.945 39.945 40.442 -0.497 RESID 72 (D): H 8.167 8.167 8.730 -0.563 RESID 73 (D): N 119.793 119.793 119.584 0.209 RESID 73 (D): HA 4.521 4.521 4.415 0.106 RESID 73 (D): CA 56.337 56.337 57.269 -0.931 RESID 73 (D): CB 41.927 41.927 40.752 1.175 RESID 73 (D): H 8.153 8.153 7.824 0.329 RESID 74 (V): N 117.572 117.572 120.340 -2.768 RESID 74 (V): HA 3.714 3.714 3.630 0.084 RESID 74 (V): CA 65.498 65.498 66.192 -0.694 RESID 74 (V): CB 31.077 31.077 31.057 0.020 RESID 74 (V): H 7.629 7.629 7.460 0.169 RESID 75 (K): N 119.403 119.403 119.144 0.259 RESID 75 (K): HA 4.154 4.154 4.026 0.128 RESID 75 (K): CA 59.034 59.034 59.703 -0.668 RESID 75 (K): CB 31.909 31.909 32.014 -0.105 RESID 75 (K): H 7.961 7.961 8.552 -0.591 RESID 76 (S): N 114.355 114.355 115.133 -0.778 RESID 76 (S): HA 4.453 4.453 4.299 0.154 RESID 76 (S): CA 60.061 60.061 60.696 -0.635 RESID 76 (S): CB 63.023 63.023 62.849 0.174 RESID 76 (S): H 7.919 7.919 7.649 0.270 RESID 77 (L): N 121.954 121.954 121.727 0.227 RESID 77 (L): HA 4.230 4.230 4.006 0.224 RESID 77 (L): CA 56.764 56.764 57.794 -1.030 RESID 77 (L): CB 41.695 41.695 41.477 0.218 RESID 77 (L): H 7.883 7.883 8.345 -0.462 RESID 78 (S): N 115.268 115.268 114.188 1.080 RESID 78 (S): HA 3.962 3.962 4.047 -0.085 RESID 78 (S): CA 62.337 62.337 61.987 0.350 RESID 78 (S): CB 62.218 62.218 62.965 -0.748 RESID 78 (S): H 8.185 8.185 7.951 0.234 RESID 79 (R): N 119.021 119.021 119.517 -0.496 RESID 79 (R): HA 4.090 4.090 4.052 0.038 RESID 79 (R): CA 58.849 58.849 58.824 0.025 RESID 79 (R): CB 29.930 29.930 29.587 0.344 RESID 79 (R): H 7.684 7.684 7.668 0.016 RESID 80 (V): N 116.979 116.979 120.201 -3.222 RESID 80 (V): HA 3.953 3.953 3.905 0.048 RESID 80 (V): CA 64.228 64.228 66.084 -1.856 RESID 80 (V): CB 32.210 32.210 31.788 0.422 RESID 80 (V): H 7.479 7.479 7.302 0.177 RESID 81 (M): N 117.822 117.822 118.771 -0.949 RESID 81 (M): HA 4.053 4.053 4.114 -0.061 RESID 81 (M): CA 58.322 58.322 57.581 0.741 RESID 81 (M): CB 32.555 32.555 31.468 1.087 RESID 81 (M): H 8.104 8.104 8.291 -0.187 RESID 82 (I): N 116.348 116.348 117.377 -1.029 RESID 82 (I): HA 3.815 3.815 3.757 0.058 RESID 82 (I): CA 63.653 63.653 64.884 -1.231 RESID 82 (I): CB 37.879 37.879 37.374 0.505 RESID 82 (I): H 7.789 7.789 7.920 -0.131 RESID 83 (H): N 118.994 118.994 118.333 0.661 RESID 83 (H): HA 4.409 4.409 4.488 -0.079 RESID 83 (H): CA 58.245 58.245 58.416 -0.171 RESID 83 (H): CB 29.735 29.735 29.213 0.522 RESID 83 (H): H 7.543 7.543 7.504 0.039 RESID 84 (V): N 117.112 117.112 119.398 -2.286 RESID 84 (V): HA 3.631 3.631 3.676 -0.045 RESID 84 (V): CA 64.628 64.628 65.591 -0.963 RESID 84 (V): CB 31.904 31.904 30.519 1.385 RESID 84 (V): H 7.713 7.713 7.856 -0.143 RESID 85 (F): N 115.531 115.531 116.120 -0.589 RESID 85 (F): HA 4.733 4.733 4.616 0.117 RESID 85 (F): CA 57.326 57.326 57.590 -0.264 RESID 85 (F): CB 39.507 39.507 38.038 1.470 RESID 85 (F): H 7.743 7.743 7.443 0.300 RESID 86 (S): N 114.812 114.812 116.903 -2.091 RESID 86 (S): HA 4.275 4.275 4.270 0.005 RESID 86 (S): CA 59.832 59.832 60.570 -0.738 RESID 86 (S): CB 63.482 63.482 62.960 0.522 RESID 86 (S): H 7.634 7.634 8.028 -0.394 RESID 87 (D): N 120.986 120.986 120.237 0.749 RESID 87 (D): HA 4.491 4.491 4.467 0.024 RESID 87 (D): CA 54.032 54.032 55.743 -1.711 RESID 87 (D): CB 40.411 40.411 40.828 -0.417 RESID 87 (D): H 8.043 8.043 8.066 -0.023 RESID 88 (G): N 108.171 108.171 107.894 0.277 RESID 88 (G): CA 44.981 44.981 45.455 -0.473 RESID 88 (G): H 8.163 8.163 7.922 0.241 RESID 89 (V): N 121.716 121.716 116.503 5.213 RESID 89 (V): HA 3.879 3.879 4.009 -0.130 RESID 89 (V): CA 62.471 62.471 62.509 -0.038 RESID 89 (V): CB 32.418 32.418 32.498 -0.080 RESID 89 (V): H 7.886 7.886 7.322 0.564 RESID 90 (T): N 121.669 121.669 113.100 8.569 RESID 90 (T): HA 3.657 3.657 3.863 -0.206 RESID 90 (T): CA 62.473 62.473 62.553 -0.080 RESID 90 (T): CB 68.528 68.528 68.836 -0.308 RESID 90 (T): H 8.201 8.201 7.894 0.307 RESID 91 (N): HA 4.162 4.162 4.057 0.105 RESID 91 (N): CA 51.748 51.748 54.035 -2.287 RESID 91 (N): CB 39.645 39.645 38.786 0.859 RESID 91 (N): H 8.826 8.826 8.138 0.688 RESID 92 (W): N 118.437 118.437 120.112 -1.675 RESID 92 (W): HA 4.739 4.739 4.622 0.117 RESID 92 (W): CA 60.233 60.233 57.945 2.288 RESID 92 (W): CB 30.167 30.167 29.014 1.153 RESID 92 (W): H 8.942 8.942 8.178 0.764 RESID 93 (G): N 108.154 108.154 110.003 -1.849 RESID 93 (G): CA 47.544 47.544 47.087 0.457 RESID 93 (G): H 8.697 8.697 8.566 0.131 RESID 94 (R): N 122.547 122.547 120.319 2.228 RESID 94 (R): HA 4.072 4.072 4.018 0.054 RESID 94 (R): CA 58.556 58.556 59.028 -0.472 RESID 94 (R): CB 30.201 30.201 29.669 0.531 RESID 94 (R): H 8.353 8.353 7.537 0.816 RESID 95 (I): N 120.130 120.130 120.323 -0.193 RESID 95 (I): HA 3.708 3.708 4.109 -0.401 RESID 95 (I): CA 65.511 65.511 63.200 2.311 RESID 95 (I): CB 37.486 37.486 36.900 0.586 RESID 95 (I): H 7.545 7.545 7.723 -0.178 RESID 96 (V): N 119.403 119.403 120.836 -1.433 RESID 96 (V): HA 3.723 3.723 3.603 0.120 RESID 96 (V): CA 67.249 67.249 67.493 -0.244 RESID 96 (V): CB 31.001 31.001 31.258 -0.257 RESID 96 (V): H 8.990 8.990 8.186 0.804 RESID 97 (T): N 122.016 122.016 117.229 4.787 RESID 97 (T): HA 3.784 3.784 4.050 -0.266 RESID 97 (T): CA 68.159 68.159 66.636 1.523 RESID 97 (T): CB 67.212 67.212 68.683 -1.471 RESID 97 (T): H 8.605 8.605 8.090 0.515 RESID 98 (L): N 122.476 122.476 123.718 -1.242 RESID 98 (L): HA 3.805 3.805 4.013 -0.208 RESID 98 (L): CA 58.818 58.818 58.235 0.583 RESID 98 (L): CB 41.158 41.158 41.815 -0.657 RESID 98 (L): H 7.769 7.769 7.655 0.114 RESID 99 (I): N 117.997 117.997 117.667 0.330 RESID 99 (I): HA 3.509 3.509 3.668 -0.159 RESID 99 (I): CA 66.261 66.261 65.626 0.635 RESID 99 (I): CB 38.350 38.350 37.418 0.932 RESID 99 (I): H 8.175 8.175 8.273 -0.098 RESID 100 (S): N 116.934 116.934 117.302 -0.368 RESID 100 (S): HA 4.447 4.447 4.428 0.019 RESID 100 (S): CA 63.290 63.290 62.153 1.137 RESID 100 (S): CB 62.867 62.867 63.202 -0.335 RESID 100 (S): H 8.989 8.989 8.588 0.401 RESID 101 (F): N 124.640 124.640 124.053 0.587 RESID 101 (F): HA 3.420 3.420 3.709 -0.289 RESID 101 (F): CA 60.499 60.499 59.467 1.032 RESID 101 (F): CB 37.333 37.333 38.358 -1.025 RESID 101 (F): H 8.513 8.513 8.471 0.042 RESID 102 (G): N 106.116 106.116 106.993 -0.877 RESID 102 (G): CA 48.166 48.166 47.003 1.163 RESID 102 (G): H 8.111 8.111 8.413 -0.302 RESID 103 (A): N 124.560 124.560 124.434 0.126 RESID 103 (A): HA 3.780 3.780 3.953 -0.173 RESID 103 (A): CA 55.646 55.646 54.639 1.007 RESID 103 (A): CB 18.476 18.476 18.528 -0.052 RESID 103 (A): H 8.437 8.437 8.198 0.239 RESID 104 (F): N 120.981 120.981 119.958 1.023 RESID 104 (F): HA 3.989 3.989 4.127 -0.138 RESID 104 (F): CA 62.258 62.258 61.957 0.301 RESID 104 (F): CB 39.949 39.949 39.335 0.614 RESID 104 (F): H 8.213 8.213 7.978 0.235 RESID 105 (V): N 120.473 120.473 119.082 1.391 RESID 105 (V): HA 3.236 3.236 3.517 -0.281 RESID 105 (V): CA 66.348 66.348 66.556 -0.208 RESID 105 (V): CB 30.720 30.720 31.039 -0.319 RESID 105 (V): H 8.513 8.513 8.169 0.344 RESID 106 (A): N 123.948 123.948 122.962 0.986 RESID 106 (A): HA 3.660 3.660 3.800 -0.140 RESID 106 (A): CA 55.607 55.607 55.530 0.077 RESID 106 (A): CB 18.003 18.003 18.035 -0.032 RESID 106 (A): H 8.807 8.807 8.100 0.707 RESID 107 (K): N 115.836 115.836 118.389 -2.553 RESID 107 (K): HA 3.733 3.733 3.839 -0.106 RESID 107 (K): CA 60.462 60.462 59.755 0.707 RESID 107 (K): CB 31.907 31.907 32.025 -0.118 RESID 107 (K): H 7.934 7.934 7.711 0.223 RESID 108 (H): N 120.459 120.459 119.379 1.080 RESID 108 (H): HA 4.212 4.212 4.276 -0.064 RESID 108 (H): CA 59.623 59.623 59.289 0.334 RESID 108 (H): CB 29.838 29.838 29.655 0.183 RESID 108 (H): H 7.254 7.254 7.406 -0.152 RESID 109 (L): N 118.336 118.336 120.265 -1.929 RESID 109 (L): HA 3.640 3.640 3.910 -0.270 RESID 109 (L): CA 56.945 56.945 57.765 -0.820 RESID 109 (L): CB 39.709 39.709 41.862 -2.153 RESID 109 (L): H 8.709 8.709 8.344 0.365 RESID 110 (K): N 118.036 118.036 119.144 -1.108 RESID 110 (K): HA 3.944 3.944 3.943 0.001 RESID 110 (K): CA 58.967 58.967 59.573 -0.606 RESID 110 (K): CB 32.220 32.220 32.284 -0.064 RESID 110 (K): H 7.752 7.752 8.310 -0.558 RESID 111 (T): N 115.985 115.985 116.410 -0.425 RESID 111 (T): HA 3.990 3.990 3.993 -0.003 RESID 111 (T): CA 65.921 65.921 65.975 -0.054 RESID 111 (T): CB 68.611 68.611 68.694 -0.083 RESID 111 (T): H 7.832 7.832 8.054 -0.222 RESID 112 (I): N 112.606 112.606 116.361 -3.755 RESID 112 (I): HA 4.454 4.454 4.372 0.082 RESID 112 (I): CA 60.922 60.922 60.239 0.683 RESID 112 (I): CB 36.813 36.813 36.711 0.102 RESID 112 (I): H 7.262 7.262 7.249 0.013 RESID 113 (N): N 116.297 116.297 114.872 1.425 RESID 113 (N): HA 4.576 4.576 4.368 0.208 RESID 113 (N): CA 54.653 54.653 54.512 0.141 RESID 113 (N): CB 36.497 36.497 36.350 0.147 RESID 113 (N): H 7.816 7.816 7.889 -0.073 RESID 114 (Q): N 117.958 117.958 117.287 0.671 RESID 114 (Q): HA 4.739 4.739 4.348 0.391 RESID 114 (Q): CA 54.079 54.079 54.916 -0.837 RESID 114 (Q): CB 28.840 28.840 28.120 0.720 RESID 114 (Q): H 8.522 8.522 8.313 0.209 RESID 115 (E): N 120.597 120.597 121.450 -0.853 RESID 115 (E): HA 3.646 3.646 3.912 -0.266 RESID 115 (E): CA 59.569 59.569 59.711 -0.142 RESID 115 (E): CB 29.061 29.061 29.241 -0.180 RESID 115 (E): H 8.881 8.881 8.580 0.301 RESID 116 (S): N 115.352 115.352 114.247 1.105 RESID 116 (S): HA 4.250 4.250 4.132 0.118 RESID 116 (S): CA 60.593 60.593 61.052 -0.459 RESID 116 (S): CB 62.231 62.231 62.562 -0.331 RESID 116 (S): H 8.702 8.702 8.529 0.173 RESID 117 (S): N 116.944 116.944 117.826 -0.882 RESID 117 (S): HA 4.461 4.461 4.250 0.211 RESID 117 (S): CA 60.219 60.219 60.609 -0.390 RESID 117 (S): CB 64.116 64.116 62.724 1.392 RESID 117 (S): H 7.963 7.963 7.822 0.141 RESID 118 (I): N 122.505 122.505 121.271 1.234 RESID 118 (I): HA 3.419 3.419 3.601 -0.182 RESID 118 (I): CA 66.227 66.227 65.045 1.182 RESID 118 (I): CB 36.723 36.723 37.575 -0.852 RESID 118 (I): H 7.945 7.945 7.435 0.510 RESID 119 (E): N 119.604 119.604 119.635 -0.031 RESID 119 (E): HA 4.244 4.244 4.234 0.010 RESID 119 (E): CA 61.540 61.540 61.072 0.468 RESID 119 (E): CB 26.092 26.092 27.879 -1.787 RESID 119 (E): H 8.244 8.244 7.778 0.466 RESID 120 (P): HA 4.446 4.446 4.571 -0.125 RESID 120 (P): CA 65.583 65.583 65.499 0.085 RESID 120 (P): CB 30.167 30.167 31.501 -1.334 RESID 121 (L): N 120.974 120.974 119.777 1.197 RESID 121 (L): HA 3.990 3.990 4.061 -0.071 RESID 121 (L): CA 58.436 58.436 57.705 0.731 RESID 121 (L): CB 40.988 40.988 41.654 -0.666 RESID 121 (L): H 7.587 7.587 8.101 -0.514 RESID 122 (A): N 121.982 121.982 121.350 0.632 RESID 122 (A): HA 3.743 3.743 3.901 -0.158 RESID 122 (A): CA 55.233 55.233 55.264 -0.031 RESID 122 (A): CB 17.687 17.687 17.890 -0.203 RESID 122 (A): H 8.593 8.593 8.232 0.361 RESID 123 (E): N 120.516 120.516 118.928 1.588 RESID 123 (E): HA 3.862 3.862 3.993 -0.131 RESID 123 (E): CA 59.995 59.995 59.503 0.492 RESID 123 (E): CB 29.298 29.298 29.511 -0.213 RESID 123 (E): H 8.568 8.568 8.338 0.230 RESID 124 (S): N 116.054 116.054 115.844 0.210 RESID 124 (S): HA 4.367 4.367 4.254 0.113 RESID 124 (S): CA 62.240 62.240 62.200 0.040 RESID 124 (S): CB 63.074 63.074 62.916 0.158 RESID 124 (S): H 8.282 8.282 8.003 0.279 RESID 125 (I): N 120.575 120.575 122.105 -1.530 RESID 125 (I): HA 3.627 3.627 3.828 -0.201 RESID 125 (I): CA 64.655 64.655 64.498 0.157 RESID 125 (I): CB 37.413 37.413 37.081 0.332 RESID 125 (I): H 8.343 8.343 8.568 -0.225 RESID 126 (T): N 116.459 116.459 115.472 0.987 RESID 126 (T): HA 3.482 3.482 3.949 -0.467 RESID 126 (T): CA 68.679 68.679 67.425 1.254 RESID 126 (T): CB 67.075 67.075 68.086 -1.011 RESID 126 (T): H 8.056 8.056 8.362 -0.306 RESID 127 (D): N 120.236 120.236 122.689 -2.453 RESID 127 (D): HA 4.481 4.481 4.661 -0.180 RESID 127 (D): CA 58.322 58.322 58.001 0.321 RESID 127 (D): CB 41.822 41.822 41.068 0.754 RESID 127 (D): H 8.813 8.813 8.354 0.459 RESID 128 (V): N 116.904 116.904 119.654 -2.750 RESID 128 (V): HA 3.677 3.677 3.684 -0.007 RESID 128 (V): CA 66.346 66.346 66.211 0.135 RESID 128 (V): CB 31.351 31.351 31.832 -0.481 RESID 128 (V): H 7.949 7.949 8.081 -0.132 RESID 129 (L): N 121.043 121.043 120.864 0.179 RESID 129 (L): HA 3.819 3.819 3.983 -0.164 RESID 129 (L): CA 58.742 58.742 58.109 0.633 RESID 129 (L): CB 42.370 42.370 42.093 0.277 RESID 129 (L): H 8.198 8.198 7.401 0.797 RESID 130 (V): N 114.370 114.370 118.120 -3.750 RESID 130 (V): HA 3.525 3.525 3.737 -0.212 RESID 130 (V): CA 66.004 66.004 66.019 -0.015 RESID 130 (V): CB 31.320 31.320 31.591 -0.272 RESID 130 (V): H 8.858 8.858 8.321 0.537 RESID 131 (R): N 115.890 115.890 120.579 -4.689 RESID 131 (R): HA 4.284 4.284 4.102 0.182 RESID 131 (R): CA 59.255 59.255 59.178 0.077 RESID 131 (R): CB 30.009 30.009 30.156 -0.147 RESID 131 (R): H 8.619 8.619 8.518 0.101 RESID 132 (T): N 106.654 106.654 108.437 -1.783 RESID 132 (T): HA 4.464 4.464 4.450 0.014 RESID 132 (T): CA 64.081 64.081 63.190 0.892 RESID 132 (T): CB 69.870 69.870 69.748 0.122 RESID 132 (T): H 7.530 7.530 7.810 -0.280 RESID 133 (K): N 117.426 117.426 122.134 -4.708 RESID 133 (K): HA 5.029 5.029 4.857 0.172 RESID 133 (K): CA 53.009 53.009 55.028 -2.019 RESID 133 (K): CB 31.044 31.044 31.949 -0.905 RESID 133 (K): H 7.691 7.691 7.736 -0.045 RESID 134 (R): N 120.904 120.904 121.662 -0.758 RESID 134 (R): HA 3.679 3.679 3.898 -0.220 RESID 134 (R): CA 61.456 61.456 59.952 1.504 RESID 134 (R): CB 30.261 30.261 29.674 0.587 RESID 134 (R): H 7.341 7.341 7.761 -0.420 RESID 135 (D): N 114.262 114.262 118.702 -4.440 RESID 135 (D): HA 4.238 4.238 4.380 -0.142 RESID 135 (D): CA 57.595 57.595 57.803 -0.208 RESID 135 (D): CB 39.961 39.961 39.939 0.022 RESID 135 (D): H 8.386 8.386 8.657 -0.271 RESID 136 (W): N 121.564 121.564 120.354 1.210 RESID 136 (W): HA 3.858 3.858 4.305 -0.447 RESID 136 (W): CA 62.373 62.373 60.120 2.253 RESID 136 (W): CB 28.807 28.807 29.183 -0.376 RESID 136 (W): H 7.844 7.844 7.772 0.072 RESID 137 (L): N 117.395 117.395 119.075 -1.680 RESID 137 (L): HA 3.461 3.461 3.858 -0.397 RESID 137 (L): CA 58.325 58.325 58.162 0.163 RESID 137 (L): CB 42.979 42.979 41.395 1.584 RESID 137 (L): H 8.623 8.623 8.643 -0.020 RESID 138 (V): N 118.341 118.341 118.110 0.231 RESID 138 (V): HA 3.586 3.586 3.816 -0.230 RESID 138 (V): CA 66.501 66.501 65.428 1.073 RESID 138 (V): CB 31.588 31.588 31.794 -0.206 RESID 138 (V): H 8.631 8.631 7.633 0.998 RESID 139 (K): N 122.096 122.096 119.694 2.402 RESID 139 (K): HA 3.941 3.941 4.007 -0.066 RESID 139 (K): CA 58.925 58.925 58.867 0.058 RESID 139 (K): CB 31.752 31.752 32.163 -0.412 RESID 139 (K): H 7.695 7.695 8.366 -0.671 RESID 140 (Q): N 115.416 115.416 115.104 0.312 RESID 140 (Q): HA 3.970 3.970 4.512 -0.542 RESID 140 (Q): CA 54.309 54.309 54.181 0.127 RESID 140 (Q): CB 27.174 27.174 29.528 -2.354 RESID 140 (Q): H 7.344 7.344 7.936 -0.592 RESID 141 (R): N 110.160 110.160 116.403 -6.243 RESID 141 (R): HA 3.899 3.899 3.929 -0.030 RESID 141 (R): CA 57.400 57.400 56.416 0.984 RESID 141 (R): CB 25.640 25.640 27.582 -1.942 RESID 141 (R): H 7.677 7.677 7.209 0.468 RESID 142 (G): N 107.741 107.741 107.710 0.031 RESID 142 (G): CA 45.633 45.633 46.583 -0.950 RESID 142 (G): H 8.931 8.931 8.500 0.431 RESID 143 (W): N 123.871 123.871 120.432 3.439 RESID 143 (W): HA 4.273 4.273 4.343 -0.070 RESID 143 (W): CA 59.317 59.317 58.489 0.828 RESID 143 (W): CB 28.435 28.435 29.316 -0.881 RESID 143 (W): H 9.004 9.004 7.587 1.417 RESID 144 (D): N 119.481 119.481 119.877 -0.396 RESID 144 (D): HA 4.553 4.553 4.567 -0.014 RESID 144 (D): CA 57.825 57.825 57.373 0.452 RESID 144 (D): CB 40.435 40.435 40.864 -0.429 RESID 144 (D): H 8.071 8.071 7.677 0.394 RESID 145 (G): N 109.653 109.653 108.292 1.361 RESID 145 (G): CA 46.856 46.856 46.970 -0.114 RESID 145 (G): H 7.493 7.493 8.658 -1.165 RESID 146 (F): N 124.053 124.053 122.341 1.712 RESID 146 (F): HA 2.455 2.455 4.019 -1.564 RESID 146 (F): CA 60.349 60.349 60.725 -0.376 RESID 146 (F): CB 38.607 38.607 38.996 -0.389 RESID 146 (F): H 7.257 7.257 8.100 -0.843 RESID 147 (V): N 116.525 116.525 117.099 -0.574 RESID 147 (V): HA 3.298 3.298 3.393 -0.094 RESID 147 (V): CA 66.080 66.080 65.852 0.228 RESID 147 (V): CB 31.904 31.904 31.757 0.147 RESID 147 (V): H 7.700 7.700 7.525 0.175 RESID 148 (E): N 118.404 118.404 118.509 -0.105 RESID 148 (E): HA 3.985 3.985 4.403 -0.418 RESID 148 (E): CA 58.933 58.933 58.336 0.597 RESID 148 (E): CB 29.535 29.535 29.187 0.348 RESID 148 (E): H 7.801 7.801 7.629 0.172 RESID 149 (F): N 120.305 120.305 121.152 -0.847 RESID 149 (F): HA 3.970 3.970 4.074 -0.104 RESID 149 (F): CA 61.341 61.341 61.297 0.044 RESID 149 (F): CB 39.011 39.011 39.208 -0.197 RESID 149 (F): H 8.358 8.358 7.963 0.395 RESID 150 (F): N 112.582 112.582 112.227 0.355 RESID 150 (F): HA 4.255 4.255 4.350 -0.095 RESID 150 (F): CA 59.075 59.075 58.957 0.118 RESID 150 (F): CB 39.487 39.487 39.751 -0.264 RESID 150 (F): H 6.927 6.927 7.441 -0.514 RESID 151 (H): N 118.966 118.966 117.513 1.453 RESID 151 (H): HA 4.370 4.370 4.420 -0.050 RESID 151 (H): CA 56.788 56.788 56.530 0.258 RESID 151 (H): CB 28.827 28.827 27.783 1.044 RESID 151 (H): H 7.483 7.483 7.615 -0.132 RESID 152 (V): N 120.499 120.499 123.438 -2.939 RESID 152 (V): HA 3.950 3.950 4.028 -0.078 RESID 152 (V): CA 62.110 62.110 63.886 -1.776 RESID 152 (V): CB 32.593 32.593 33.269 -0.676 RESID 152 (V): H 8.103 8.103 7.961 0.142 RESID 153 (E): N 123.580 123.580 120.773 2.807 RESID 153 (E): HA 4.162 4.162 4.447 -0.285 RESID 153 (E): CA 56.433 56.433 55.534 0.899 RESID 153 (E): CB 30.101 30.101 28.096 2.005 RESID 153 (E): H 8.446 8.446 8.465 -0.019 RESID 154 (D): N 120.964 120.964 118.316 2.648 RESID 154 (D): HA 4.565 4.565 4.702 -0.137 RESID 154 (D): CA 54.106 54.106 54.099 0.007 RESID 154 (D): CB 40.836 40.836 42.174 -1.338 RESID 154 (D): H 8.325 8.325 7.599 0.726 RESID 155 (L): N 122.311 122.311 113.402 8.909 RESID 155 (L): HA 4.230 4.230 4.991 -0.761 RESID 155 (L): CA 55.340 55.340 55.122 0.218 RESID 155 (L): CB 42.094 42.094 43.129 -1.035 RESID 155 (L): H 8.210 8.210 8.206 0.004 RESID 156 (E): N 120.023 120.023 119.282 0.741 RESID 156 (E): HA 4.218 4.218 4.480 -0.262 RESID 156 (E): CA 56.831 56.831 56.332 0.499 RESID 156 (E): CB 29.930 29.930 31.534 -1.604 RESID 156 (E): H 8.396 8.396 8.571 -0.175 RESID 157 (G): N 109.371 109.371 109.624 -0.253 RESID 157 (G): CA 45.327 45.327 45.412 -0.085 RESID 157 (G): H 8.323 8.323 8.621 -0.298 RESID 158 (G): N 108.074 108.074 114.056 -5.982 RESID 158 (G): CA 45.061 45.061 44.141 0.920 RESID 158 (G): H 8.226 8.226 8.250 -0.024 RESID 159 (H): N 117.875 117.875 118.425 -0.550 RESID 159 (H): HA 4.551 4.551 4.359 0.192 RESID 159 (H): CA 55.600 55.600 55.617 -0.017 RESID 159 (H): CB 29.800 29.800 29.377 0.423 RESID 159 (H): H 8.210 8.210 8.116 0.094 RESID 161 (H): N 125.094 125.094 118.851 6.243 RESID 161 (H): HA 4.585 4.585 4.842 -0.257 RESID 161 (H): H 8.162 8.162 8.266 -0.104 N HA C CA CB H RESID 3 (D): 3.002 0.118 ----- 0.189 -1.779 0.147 RESID 4 (E): 1.297 0.162 ----- -0.545 -0.499 -0.101 RESID 5 (L): 0.440 0.359 ----- 0.067 -0.926 -0.232 RESID 6 (Y): 4.019 -0.513 ----- 1.319 0.292 0.745 RESID 7 (R): -0.875 -0.136 ----- 0.126 0.276 0.328 RESID 8 (Q): -0.134 0.020 ----- -0.277 0.177 0.767 RESID 9 (S): -2.802 0.292 ----- 0.571 0.418 0.044 RESID 10 (L): -2.989 0.044 ----- -0.378 -0.403 0.350 RESID 11 (E): 0.721 0.051 ----- -0.175 -0.347 -0.168 RESID 12 (I): -2.216 -0.474 ----- 0.288 1.327 -0.255 RESID 13 (I): -1.625 -0.156 ----- 0.530 0.240 0.285 RESID 14 (S): -1.767 -0.104 ----- 0.599 -0.726 0.768 RESID 15 (R): -1.956 0.085 ----- 0.112 -0.418 0.204 RESID 16 (Y): -1.957 0.018 ----- -0.473 0.146 0.142 RESID 17 (L): -0.665 -0.384 ----- 1.145 -1.146 -0.027 RESID 18 (R): -2.721 -0.043 ----- 1.453 0.207 0.157 RESID 19 (E): 1.588 0.117 ----- 0.048 0.811 -0.050 RESID 20 (Q): 1.738 -0.269 ----- 0.287 0.867 0.057 RESID 21 (A): -2.832 -0.116 ----- -0.178 1.178 0.415 RESID 22 (T): -5.941 0.094 ----- -1.043 1.129 0.244 RESID 23 (G): 0.198 ----- ----- 0.342 ----- 0.044 RESID 24 (A): 0.382 -0.087 ----- -0.882 -1.009 0.153 RESID 25 (K): -0.664 0.015 ----- -0.596 0.469 0.131 RESID 26 (D): 4.280 -0.048 ----- 0.087 -0.436 0.170 RESID 27 (T): 0.963 -0.189 ----- 0.356 0.099 0.088 RESID 28 (K): 2.187 -0.078 ----- 0.484 -0.852 0.638 RESID 29 (P): ----- 0.035 ----- -0.593 -0.033 ----- RESID 30 (M): -3.700 0.168 ----- -2.220 0.511 -0.095 RESID 31 (G): 5.679 ----- ----- -0.320 ----- 1.293 RESID 32 (R): -1.657 -0.169 ----- -0.090 -1.075 -0.167 RESID 33 (S): 6.260 -0.300 ----- 1.416 -2.647 0.745 RESID 34 (G): -2.796 ----- ----- 1.225 ----- -0.571 RESID 35 (A): -0.688 0.019 ----- -0.571 0.061 0.007 RESID 36 (T): 0.747 -0.045 ----- 0.395 -0.249 -0.121 RESID 37 (S): 0.474 -0.028 ----- 1.062 -0.194 0.143 RESID 38 (R): -1.880 -0.010 ----- 0.330 -0.443 0.461 RESID 39 (K): 0.199 0.197 ----- -0.572 0.589 -0.231 RESID 40 (A): 2.948 -0.164 ----- 0.391 -0.011 0.825 RESID 41 (L): -0.244 -0.018 ----- 0.085 -0.126 -0.175 RESID 42 (E): 1.078 -0.057 ----- 0.043 0.179 -0.174 RESID 43 (T): -0.665 -0.236 ----- 0.323 -0.499 0.377 RESID 44 (L): 1.737 -0.296 ----- 0.096 -0.380 0.001 RESID 45 (R): -0.488 -0.364 ----- 0.639 0.490 0.284 RESID 46 (R): -3.010 0.003 ----- -0.528 0.226 -0.404 RESID 47 (V): -1.226 0.038 ----- -1.465 1.020 0.398 RESID 48 (G): 0.744 ----- ----- -1.104 ----- 0.368 RESID 49 (D): -1.522 0.017 ----- -0.042 0.239 -0.670 RESID 50 (G): -1.232 ----- ----- -0.550 ----- 0.488 RESID 51 (V): -1.469 -0.234 ----- 0.432 -0.086 -0.429 RESID 52 (Q): -0.776 -0.211 ----- 0.722 0.962 -0.254 RESID 53 (R): -0.345 0.054 ----- 0.321 -0.018 -0.735 RESID 54 (N): 1.581 -0.132 ----- -0.248 -0.316 0.434 RESID 55 (H): -3.162 0.055 ----- -2.495 -2.167 -0.722 RESID 56 (E): 0.959 -0.393 ----- 0.825 0.439 -1.572 RESID 57 (T): -0.967 -0.138 ----- 0.442 -0.471 -0.117 RESID 58 (A): 2.445 0.087 ----- -0.068 -0.141 0.447 RESID 59 (F): 1.042 0.442 ----- -2.544 -2.944 1.003 RESID 60 (Q): 1.193 0.032 ----- 0.074 -0.037 -0.139 RESID 61 (G): 0.171 ----- ----- 0.148 ----- 0.066 RESID 62 (M): 0.785 -0.272 ----- 0.386 0.995 0.457 RESID 63 (L): -1.410 0.088 ----- -0.356 1.287 -0.102 RESID 64 (R): -0.833 -0.023 ----- 0.058 -0.381 -0.159 RESID 65 (K): 0.822 -0.301 ----- 0.140 -0.535 -0.327 RESID 66 (L): -1.301 -0.107 ----- -1.052 0.182 0.101 RESID 67 (D): 5.305 0.011 ----- -3.256 -0.666 0.051 RESID 68 (I): 2.762 -0.029 ----- -0.692 0.423 -0.061 RESID 69 (K): 1.597 -0.058 ----- 0.475 0.290 0.854 RESID 70 (N): -0.377 -0.084 ----- -0.361 -0.041 -0.114 RESID 71 (E): -1.806 0.044 ----- -0.009 -0.127 -0.052 RESID 72 (D): 1.707 0.059 ----- -0.434 -0.497 -0.563 RESID 73 (D): 0.209 0.106 ----- -0.931 1.175 0.329 RESID 74 (V): -2.768 0.084 ----- -0.694 0.020 0.169 RESID 75 (K): 0.259 0.128 ----- -0.668 -0.105 -0.591 RESID 76 (S): -0.778 0.154 ----- -0.635 0.174 0.270 RESID 77 (L): 0.227 0.224 ----- -1.030 0.218 -0.462 RESID 78 (S): 1.080 -0.085 ----- 0.350 -0.748 0.234 RESID 79 (R): -0.496 0.038 ----- 0.025 0.344 0.016 RESID 80 (V): -3.222 0.048 ----- -1.856 0.422 0.177 RESID 81 (M): -0.949 -0.061 ----- 0.741 1.087 -0.187 RESID 82 (I): -1.029 0.058 ----- -1.231 0.505 -0.131 RESID 83 (H): 0.661 -0.079 ----- -0.171 0.522 0.039 RESID 84 (V): -2.286 -0.045 ----- -0.963 1.385 -0.143 RESID 85 (F): -0.589 0.117 ----- -0.264 1.470 0.300 RESID 86 (S): -2.091 0.005 ----- -0.738 0.522 -0.394 RESID 87 (D): 0.749 0.024 ----- -1.711 -0.417 -0.023 RESID 88 (G): 0.277 ----- ----- -0.473 ----- 0.241 RESID 89 (V): 5.213 -0.130 ----- -0.038 -0.080 0.564 RESID 90 (T): 8.569 -0.206 ----- -0.080 -0.308 0.307 RESID 91 (N): ----- 0.105 ----- -2.287 0.859 0.688 RESID 92 (W): -1.675 0.117 ----- 2.288 1.153 0.764 RESID 93 (G): -1.849 ----- ----- 0.457 ----- 0.131 RESID 94 (R): 2.228 0.054 ----- -0.472 0.531 0.816 RESID 95 (I): -0.193 -0.401 ----- 2.311 0.586 -0.178 RESID 96 (V): -1.433 0.120 ----- -0.244 -0.257 0.804 RESID 97 (T): 4.787 -0.266 ----- 1.523 -1.471 0.515 RESID 98 (L): -1.242 -0.208 ----- 0.583 -0.657 0.114 RESID 99 (I): 0.330 -0.159 ----- 0.635 0.932 -0.098 RESID 100 (S): -0.368 0.019 ----- 1.137 -0.335 0.401 RESID 101 (F): 0.587 -0.289 ----- 1.032 -1.025 0.042 RESID 102 (G): -0.877 ----- ----- 1.163 ----- -0.302 RESID 103 (A): 0.126 -0.173 ----- 1.007 -0.052 0.239 RESID 104 (F): 1.023 -0.138 ----- 0.301 0.614 0.235 RESID 105 (V): 1.391 -0.281 ----- -0.208 -0.319 0.344 RESID 106 (A): 0.986 -0.140 ----- 0.077 -0.032 0.707 RESID 107 (K): -2.553 -0.106 ----- 0.707 -0.118 0.223 RESID 108 (H): 1.080 -0.064 ----- 0.334 0.183 -0.152 RESID 109 (L): -1.929 -0.270 ----- -0.820 -2.153 0.365 RESID 110 (K): -1.108 0.001 ----- -0.606 -0.064 -0.558 RESID 111 (T): -0.425 -0.003 ----- -0.054 -0.083 -0.222 RESID 112 (I): -3.755 0.082 ----- 0.683 0.102 0.013 RESID 113 (N): 1.425 0.208 ----- 0.141 0.147 -0.073 RESID 114 (Q): 0.671 0.391 ----- -0.837 0.720 0.209 RESID 115 (E): -0.853 -0.266 ----- -0.142 -0.180 0.301 RESID 116 (S): 1.105 0.118 ----- -0.459 -0.331 0.173 RESID 117 (S): -0.882 0.211 ----- -0.390 1.392 0.141 RESID 118 (I): 1.234 -0.182 ----- 1.182 -0.852 0.510 RESID 119 (E): -0.031 0.010 ----- 0.468 -1.787 0.466 RESID 120 (P): ----- -0.125 ----- 0.085 -1.334 ----- RESID 121 (L): 1.197 -0.071 ----- 0.731 -0.666 -0.514 RESID 122 (A): 0.632 -0.158 ----- -0.031 -0.203 0.361 RESID 123 (E): 1.588 -0.131 ----- 0.492 -0.213 0.230 RESID 124 (S): 0.210 0.113 ----- 0.040 0.158 0.279 RESID 125 (I): -1.530 -0.201 ----- 0.157 0.332 -0.225 RESID 126 (T): 0.987 -0.467 ----- 1.254 -1.011 -0.306 RESID 127 (D): -2.453 -0.180 ----- 0.321 0.754 0.459 RESID 128 (V): -2.750 -0.007 ----- 0.135 -0.481 -0.132 RESID 129 (L): 0.179 -0.164 ----- 0.633 0.277 0.797 RESID 130 (V): -3.750 -0.212 ----- -0.015 -0.272 0.537 RESID 131 (R): -4.689 0.182 ----- 0.077 -0.147 0.101 RESID 132 (T): -1.783 0.014 ----- 0.892 0.122 -0.280 RESID 133 (K): -4.708 0.172 ----- -2.019 -0.905 -0.045 RESID 134 (R): -0.758 -0.220 ----- 1.504 0.587 -0.420 RESID 135 (D): -4.440 -0.142 ----- -0.208 0.022 -0.271 RESID 136 (W): 1.210 -0.447 ----- 2.253 -0.376 0.072 RESID 137 (L): -1.680 -0.397 ----- 0.163 1.584 -0.020 RESID 138 (V): 0.231 -0.230 ----- 1.073 -0.206 0.998 RESID 139 (K): 2.402 -0.066 ----- 0.058 -0.412 -0.671 RESID 140 (Q): 0.312 -0.542 ----- 0.127 -2.354 -0.592 RESID 141 (R): -6.243 -0.030 ----- 0.984 -1.942 0.468 RESID 142 (G): 0.031 ----- ----- -0.950 ----- 0.431 RESID 143 (W): 3.439 -0.070 ----- 0.828 -0.881 1.417 RESID 144 (D): -0.396 -0.014 ----- 0.452 -0.429 0.394 RESID 145 (G): 1.361 ----- ----- -0.114 ----- -1.165 RESID 146 (F): 1.712 -1.564 ----- -0.376 -0.389 -0.843 RESID 147 (V): -0.574 -0.094 ----- 0.228 0.147 0.175 RESID 148 (E): -0.105 -0.418 ----- 0.597 0.348 0.172 RESID 149 (F): -0.847 -0.104 ----- 0.044 -0.197 0.395 RESID 150 (F): 0.355 -0.095 ----- 0.118 -0.264 -0.514 RESID 151 (H): 1.453 -0.050 ----- 0.258 1.044 -0.132 RESID 152 (V): -2.939 -0.078 ----- -1.776 -0.676 0.142 RESID 153 (E): 2.807 -0.285 ----- 0.899 2.005 -0.019 RESID 154 (D): 2.648 -0.137 ----- 0.007 -1.338 0.726 RESID 155 (L): 8.909 -0.761 ----- 0.218 -1.035 0.004 RESID 156 (E): 0.741 -0.262 ----- 0.499 -1.604 -0.175 RESID 157 (G): -0.253 ----- ----- -0.085 ----- -0.298 RESID 158 (G): -5.982 ----- ----- 0.920 ----- -0.024 RESID 159 (H): -0.550 0.192 ----- -0.017 0.423 0.094 RESID 161 (H): 6.243 -0.257 ----- ----- ----- -0.104 DATA CS_STAT_INFO N RMS: 2.425 ppm Count: 155 Average Difference: 0.043 +/- 2.432 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 172 Average Difference: 0.038 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.875 ppm Count: 158 Average Difference: -0.027 +/- 0.877 ppm DATA CS_STAT_INFO CB RMS: 0.843 ppm Count: 145 Average Difference: 0.090 +/- 0.841 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 156 Average Difference: -0.094 +/- 0.437 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.333 4.333 4.440 -0.107 RESID 2 (E): CA 56.183 56.183 55.746 0.437 RESID 2 (E): CB 30.150 30.150 30.576 -0.426 RESID 3 (D): N 122.553 122.553 122.648 -0.095 RESID 3 (D): HA 4.729 4.729 4.706 0.023 RESID 3 (D): CA 53.659 53.659 54.423 -0.764 RESID 3 (D): CB 41.319 41.319 42.454 -1.135 RESID 3 (D): H 8.437 8.437 8.515 -0.078 RESID 4 (E): N 125.121 125.121 123.297 1.824 RESID 4 (E): HA 4.235 4.235 4.026 0.209 RESID 4 (E): CA 58.915 58.915 59.529 -0.614 RESID 4 (E): CB 29.274 29.274 29.625 -0.351 RESID 4 (E): H 8.726 8.726 8.863 -0.137 RESID 5 (L): N 120.976 120.976 120.560 0.416 RESID 5 (L): HA 4.517 4.517 4.167 0.350 RESID 5 (L): CA 57.939 57.939 57.680 0.259 RESID 5 (L): CB 40.917 40.917 41.317 -0.400 RESID 5 (L): H 8.381 8.381 8.112 0.269 RESID 6 (Y): N 123.977 123.977 119.199 4.778 RESID 6 (Y): HA 3.865 3.865 4.148 -0.283 RESID 6 (Y): CA 62.721 62.721 61.934 0.787 RESID 6 (Y): CB 38.475 38.475 38.322 0.153 RESID 6 (Y): H 8.342 8.342 7.430 0.912 RESID 7 (R): N 118.301 118.301 118.159 0.142 RESID 7 (R): HA 3.828 3.828 3.964 -0.136 RESID 7 (R): CA 59.619 59.619 58.575 1.044 RESID 7 (R): CB 29.720 29.720 29.250 0.470 RESID 7 (R): H 8.452 8.452 8.406 0.046 RESID 8 (Q): N 119.421 119.421 119.735 -0.314 RESID 8 (Q): HA 3.944 3.944 4.035 -0.091 RESID 8 (Q): CA 58.827 58.827 58.715 0.112 RESID 8 (Q): CB 28.918 28.918 28.071 0.847 RESID 8 (Q): H 8.894 8.894 8.329 0.565 RESID 9 (S): N 113.384 113.384 116.865 -3.481 RESID 9 (S): HA 4.007 4.007 3.704 0.303 RESID 9 (S): CA 62.117 62.117 62.188 -0.071 RESID 9 (S): CB 63.544 63.544 63.111 0.433 RESID 9 (S): H 8.018 8.018 8.093 -0.075 RESID 10 (L): N 121.112 121.112 123.144 -2.032 RESID 10 (L): HA 4.130 4.130 4.055 0.075 RESID 10 (L): CA 57.022 57.022 57.239 -0.217 RESID 10 (L): CB 41.146 41.146 41.503 -0.357 RESID 10 (L): H 8.599 8.599 8.298 0.301 RESID 11 (E): N 120.653 120.653 119.956 0.697 RESID 11 (E): HA 3.914 3.914 3.934 -0.020 RESID 11 (E): CA 59.627 59.627 59.369 0.258 RESID 11 (E): CB 29.298 29.298 29.197 0.101 RESID 11 (E): H 7.806 7.806 7.780 0.026 RESID 12 (I): N 117.297 117.297 119.463 -2.166 RESID 12 (I): HA 3.121 3.121 3.544 -0.423 RESID 12 (I): CA 65.774 65.774 65.560 0.214 RESID 12 (I): CB 39.143 39.143 37.692 1.451 RESID 12 (I): H 7.401 7.401 7.431 -0.030 RESID 13 (I): N 117.560 117.560 119.088 -1.528 RESID 13 (I): HA 3.302 3.302 3.522 -0.220 RESID 13 (I): CA 66.420 66.420 65.662 0.758 RESID 13 (I): CB 37.714 37.714 37.526 0.188 RESID 13 (I): H 8.378 8.378 7.917 0.461 RESID 14 (S): N 113.892 113.892 115.906 -2.014 RESID 14 (S): HA 3.889 3.889 4.032 -0.143 RESID 14 (S): CA 62.310 62.310 62.236 0.074 RESID 14 (S): CB 62.282 62.282 63.100 -0.818 RESID 14 (S): H 9.048 9.048 8.350 0.698 RESID 15 (R): N 118.890 118.890 120.477 -1.587 RESID 15 (R): HA 4.033 4.033 4.019 0.014 RESID 15 (R): CA 59.496 59.496 59.291 0.205 RESID 15 (R): CB 29.727 29.727 30.094 -0.367 RESID 15 (R): H 7.655 7.655 7.638 0.017 RESID 16 (Y): N 119.757 119.757 122.284 -2.527 RESID 16 (Y): HA 4.146 4.146 4.148 -0.002 RESID 16 (Y): CA 61.265 61.265 62.130 -0.865 RESID 16 (Y): CB 38.495 38.495 38.374 0.121 RESID 16 (Y): H 8.351 8.351 8.012 0.339 RESID 17 (L): N 118.494 118.494 119.148 -0.654 RESID 17 (L): HA 3.375 3.375 3.859 -0.484 RESID 17 (L): CA 59.627 59.627 58.594 1.033 RESID 17 (L): CB 39.949 39.949 41.208 -1.259 RESID 17 (L): H 8.578 8.578 8.572 0.006 RESID 18 (R): N 115.962 115.962 118.758 -2.796 RESID 18 (R): HA 3.858 3.858 3.916 -0.058 RESID 18 (R): CA 60.233 60.233 58.909 1.324 RESID 18 (R): CB 29.993 29.993 29.503 0.489 RESID 18 (R): H 8.044 8.044 8.184 -0.140 RESID 19 (E): N 120.998 120.998 118.694 2.304 RESID 19 (E): HA 4.153 4.153 4.134 0.019 RESID 19 (E): CA 58.857 58.857 58.766 0.091 RESID 19 (E): CB 29.661 29.661 28.947 0.714 RESID 19 (E): H 8.268 8.268 8.343 -0.075 RESID 20 (Q): N 119.903 119.903 117.390 2.513 RESID 20 (Q): HA 3.715 3.715 4.110 -0.395 RESID 20 (Q): CA 58.008 58.008 57.503 0.505 RESID 20 (Q): CB 28.666 28.666 28.160 0.506 RESID 20 (Q): H 8.193 8.193 7.847 0.346 RESID 21 (A): N 117.771 117.771 120.873 -3.102 RESID 21 (A): HA 3.985 3.985 4.149 -0.164 RESID 21 (A): CA 54.397 54.397 54.478 -0.081 RESID 21 (A): CB 20.022 20.022 18.892 1.130 RESID 21 (A): H 7.883 7.883 7.577 0.306 RESID 22 (T): N 103.721 103.721 108.360 -4.639 RESID 22 (T): HA 4.279 4.279 4.218 0.061 RESID 22 (T): CA 62.357 62.357 62.609 -0.252 RESID 22 (T): CB 71.071 71.071 70.371 0.700 RESID 22 (T): H 8.024 8.024 7.896 0.128 RESID 23 (G): N 111.610 111.610 110.469 1.141 RESID 23 (G): CA 45.574 45.574 44.828 0.746 RESID 23 (G): H 8.155 8.155 7.880 0.275 RESID 24 (A): N 123.004 123.004 123.175 -0.171 RESID 24 (A): HA 4.526 4.526 4.756 -0.230 RESID 24 (A): CA 50.763 50.763 51.332 -0.569 RESID 24 (A): CB 20.186 20.186 20.991 -0.805 RESID 24 (A): H 7.763 7.763 8.090 -0.327 RESID 25 (K): N 121.392 121.392 119.488 1.904 RESID 25 (K): HA 4.181 4.181 4.563 -0.382 RESID 25 (K): CA 55.729 55.729 55.362 0.367 RESID 25 (K): CB 33.175 33.175 34.359 -1.184 RESID 25 (K): H 8.349 8.349 8.132 0.217 RESID 26 (D): N 124.433 124.433 121.164 3.269 RESID 26 (D): HA 4.618 4.618 4.705 -0.087 RESID 26 (D): CA 53.735 53.735 53.621 0.114 RESID 26 (D): CB 41.402 41.402 42.215 -0.813 RESID 26 (D): H 8.803 8.803 8.228 0.575 RESID 27 (T): N 116.332 116.332 113.374 2.958 RESID 27 (T): HA 4.249 4.249 4.448 -0.199 RESID 27 (T): CA 61.268 61.268 61.990 -0.722 RESID 27 (T): CB 68.993 68.993 68.314 0.679 RESID 27 (T): H 8.363 8.363 8.327 0.036 RESID 28 (K): N 125.551 125.551 122.661 2.890 RESID 28 (K): HA 4.437 4.437 4.842 -0.405 RESID 28 (K): CA 55.188 55.188 53.337 1.851 RESID 28 (K): CB 31.409 31.409 33.390 -1.981 RESID 28 (K): H 8.346 8.346 7.815 0.531 RESID 29 (P): HA 4.392 4.392 4.506 -0.114 RESID 29 (P): CA 63.164 63.164 62.815 0.349 RESID 29 (P): CB 31.904 31.904 32.305 -0.401 RESID 30 (M): N 121.136 121.136 120.537 0.599 RESID 30 (M): HA 4.381 4.381 4.498 -0.117 RESID 30 (M): CA 55.229 55.229 54.740 0.489 RESID 30 (M): CB 33.819 33.819 36.348 -2.529 RESID 30 (M): H 8.585 8.585 8.172 0.413 RESID 31 (G): N 109.849 109.849 113.039 -3.190 RESID 31 (G): CA 44.983 44.983 46.202 -1.219 RESID 31 (G): H 8.930 8.930 8.638 0.292 RESID 32 (R): N 121.001 121.001 122.883 -1.882 RESID 32 (R): HA 4.239 4.239 4.246 -0.007 RESID 32 (R): CA 56.755 56.755 58.022 -1.267 RESID 32 (R): CB 30.110 30.110 31.030 -0.920 RESID 32 (R): H 8.447 8.447 8.244 0.203 RESID 33 (S): N 119.991 119.991 114.969 5.022 RESID 33 (S): HA 4.386 4.386 4.592 -0.206 RESID 33 (S): CA 58.502 58.502 57.792 0.710 RESID 33 (S): CB 62.609 62.609 62.893 -0.284 RESID 33 (S): H 8.667 8.667 8.161 0.506 RESID 34 (G): N 108.582 108.582 112.909 -4.327 RESID 34 (G): CA 46.637 46.637 47.545 -0.908 RESID 34 (G): H 8.216 8.216 8.137 0.079 RESID 35 (A): N 123.445 123.445 122.758 0.687 RESID 35 (A): HA 4.193 4.193 3.939 0.254 RESID 35 (A): CA 54.770 54.770 55.349 -0.579 RESID 35 (A): CB 18.437 18.437 18.157 0.280 RESID 35 (A): H 8.506 8.506 8.453 0.053 RESID 36 (T): N 115.716 115.716 115.291 0.425 RESID 36 (T): HA 3.919 3.919 3.970 -0.051 RESID 36 (T): CA 67.249 67.249 66.850 0.399 RESID 36 (T): CB 68.225 68.225 68.545 -0.320 RESID 36 (T): H 8.262 8.262 8.148 0.114 RESID 37 (S): N 117.911 117.911 117.276 0.635 RESID 37 (S): HA 3.869 3.869 4.014 -0.145 RESID 37 (S): CA 62.333 62.333 61.778 0.555 RESID 37 (S): CB 62.333 62.333 63.171 -0.838 RESID 37 (S): H 8.389 8.389 8.186 0.203 RESID 38 (R): N 120.924 120.924 121.645 -0.721 RESID 38 (R): HA 3.901 3.901 4.083 -0.182 RESID 38 (R): CA 59.923 59.923 58.429 1.494 RESID 38 (R): CB 29.759 29.759 29.594 0.165 RESID 38 (R): H 8.278 8.278 7.977 0.301 RESID 39 (K): N 119.172 119.172 119.659 -0.487 RESID 39 (K): HA 4.151 4.151 3.955 0.196 RESID 39 (K): CA 59.086 59.086 59.883 -0.797 RESID 39 (K): CB 32.807 32.807 32.119 0.688 RESID 39 (K): H 7.930 7.930 8.163 -0.233 RESID 40 (A): N 125.586 125.586 122.808 2.778 RESID 40 (A): HA 4.175 4.175 4.368 -0.193 RESID 40 (A): CA 55.633 55.633 55.282 0.350 RESID 40 (A): CB 18.675 18.675 18.668 0.007 RESID 40 (A): H 9.192 9.192 7.917 1.275 RESID 41 (L): N 120.080 120.080 120.515 -0.435 RESID 41 (L): HA 3.930 3.930 3.967 -0.037 RESID 41 (L): CA 58.169 58.169 58.374 -0.205 RESID 41 (L): CB 41.683 41.683 41.851 -0.168 RESID 41 (L): H 8.209 8.209 8.128 0.081 RESID 42 (E): N 117.875 117.875 117.015 0.860 RESID 42 (E): HA 3.977 3.977 4.029 -0.052 RESID 42 (E): CA 59.335 59.335 59.310 0.025 RESID 42 (E): CB 29.176 29.176 28.964 0.212 RESID 42 (E): H 8.197 8.197 8.622 -0.425 RESID 43 (T): N 116.912 116.912 117.964 -1.052 RESID 43 (T): HA 3.793 3.793 4.006 -0.213 RESID 43 (T): CA 67.517 67.517 66.523 0.994 RESID 43 (T): CB 68.089 68.089 68.474 -0.385 RESID 43 (T): H 8.183 8.183 8.027 0.156 RESID 44 (L): N 123.099 123.099 121.579 1.520 RESID 44 (L): HA 3.699 3.699 4.022 -0.323 RESID 44 (L): CA 58.261 58.261 58.276 -0.015 RESID 44 (L): CB 40.988 40.988 41.307 -0.319 RESID 44 (L): H 8.509 8.509 8.702 -0.193 RESID 45 (R): N 116.885 116.885 118.506 -1.621 RESID 45 (R): HA 4.125 4.125 4.296 -0.171 RESID 45 (R): CA 59.617 59.617 59.570 0.047 RESID 45 (R): CB 30.423 30.423 30.076 0.347 RESID 45 (R): H 8.398 8.398 8.014 0.384 RESID 46 (R): N 117.297 117.297 120.089 -2.792 RESID 46 (R): HA 4.229 4.229 4.080 0.149 RESID 46 (R): CA 58.427 58.427 59.242 -0.815 RESID 46 (R): CB 30.408 30.408 30.358 0.050 RESID 46 (R): H 7.421 7.421 8.033 -0.612 RESID 47 (V): N 114.304 114.304 113.028 1.276 RESID 47 (V): HA 4.094 4.094 4.165 -0.071 RESID 47 (V): CA 63.242 63.242 64.526 -1.284 RESID 47 (V): CB 32.378 32.378 31.733 0.645 RESID 47 (V): H 8.515 8.515 8.030 0.485 RESID 48 (G): N 110.132 110.132 108.682 1.450 RESID 48 (G): CA 46.588 46.588 47.070 -0.482 RESID 48 (G): H 8.890 8.890 8.412 0.478 RESID 49 (D): N 121.292 121.292 122.572 -1.280 RESID 49 (D): HA 4.456 4.456 4.396 0.060 RESID 49 (D): CA 57.787 57.787 58.137 -0.350 RESID 49 (D): CB 40.912 40.912 40.647 0.265 RESID 49 (D): H 7.392 7.392 8.281 -0.889 RESID 50 (G): N 106.682 106.682 107.884 -1.202 RESID 50 (G): CA 46.932 46.932 46.799 0.133 RESID 50 (G): H 8.132 8.132 7.863 0.269 RESID 51 (V): N 121.747 121.747 123.474 -1.727 RESID 51 (V): HA 3.944 3.944 3.995 -0.051 RESID 51 (V): CA 66.355 66.355 66.162 0.193 RESID 51 (V): CB 31.594 31.594 31.647 -0.053 RESID 51 (V): H 7.476 7.476 7.745 -0.269 RESID 52 (Q): N 118.494 118.494 118.816 -0.322 RESID 52 (Q): HA 3.913 3.913 4.118 -0.205 RESID 52 (Q): CA 60.391 60.391 59.248 1.143 RESID 52 (Q): CB 29.682 29.682 28.749 0.933 RESID 52 (Q): H 8.439 8.439 8.379 0.060 RESID 53 (R): N 116.807 116.807 118.906 -2.099 RESID 53 (R): HA 4.163 4.163 3.961 0.202 RESID 53 (R): CA 59.086 59.086 59.678 -0.592 RESID 53 (R): CB 30.009 30.009 30.047 -0.038 RESID 53 (R): H 7.873 7.873 7.914 -0.041 RESID 54 (N): N 116.356 116.356 115.965 0.391 RESID 54 (N): HA 4.448 4.448 4.448 -0.000 RESID 54 (N): CA 54.694 54.694 55.381 -0.687 RESID 54 (N): CB 38.302 38.302 37.681 0.621 RESID 54 (N): H 8.123 8.123 8.242 -0.119 RESID 55 (H): N 114.809 114.809 117.884 -3.075 RESID 55 (H): HA 4.504 4.504 4.237 0.267 RESID 55 (H): CA 55.949 55.949 58.466 -2.517 RESID 55 (H): CB 28.341 28.341 30.503 -2.162 RESID 55 (H): H 7.558 7.558 8.045 -0.487 RESID 56 (E): N 121.943 121.943 121.299 0.644 RESID 56 (E): HA 3.640 3.640 3.150 0.490 RESID 56 (E): CA 61.360 61.360 59.514 1.846 RESID 56 (E): CB 30.006 30.006 28.955 1.051 RESID 56 (E): H 7.071 7.071 8.150 -1.079 RESID 57 (T): N 112.827 112.827 113.459 -0.632 RESID 57 (T): HA 3.984 3.984 3.992 -0.008 RESID 57 (T): CA 66.247 66.247 65.115 1.132 RESID 57 (T): CB 68.002 68.002 68.713 -0.711 RESID 57 (T): H 8.324 8.324 7.465 0.859 RESID 58 (A): N 126.520 126.520 122.943 3.577 RESID 58 (A): HA 4.147 4.147 4.166 -0.019 RESID 58 (A): CA 54.707 54.707 54.251 0.456 RESID 58 (A): CB 17.734 17.734 18.311 -0.578 RESID 58 (A): H 7.910 7.910 6.959 0.951 RESID 59 (F): N 119.326 119.326 118.346 0.980 RESID 59 (F): HA 4.518 4.518 4.391 0.127 RESID 59 (F): CA 56.946 56.946 58.825 -1.879 RESID 59 (F): CB 34.583 34.583 38.173 -3.590 RESID 59 (F): H 9.017 9.017 8.387 0.630 RESID 60 (Q): N 119.670 119.670 119.041 0.629 RESID 60 (Q): HA 4.232 4.232 4.175 0.057 RESID 60 (Q): CA 59.359 59.359 59.496 -0.137 RESID 60 (Q): CB 28.009 28.009 27.864 0.145 RESID 60 (Q): H 8.678 8.678 8.566 0.112 RESID 61 (G): N 106.140 106.140 106.182 -0.042 RESID 61 (G): CA 47.085 47.085 46.857 0.228 RESID 61 (G): H 7.975 7.975 7.948 0.027 RESID 62 (M): N 120.973 120.973 119.927 1.046 RESID 62 (M): HA 4.080 4.080 4.355 -0.275 RESID 62 (M): CA 58.752 58.752 58.165 0.587 RESID 62 (M): CB 33.824 33.824 33.023 0.801 RESID 62 (M): H 8.007 8.007 7.847 0.160 RESID 63 (L): N 119.043 119.043 120.717 -1.674 RESID 63 (L): HA 4.139 4.139 3.967 0.172 RESID 63 (L): CA 57.645 57.645 58.489 -0.844 RESID 63 (L): CB 42.173 42.173 41.070 1.103 RESID 63 (L): H 8.394 8.394 8.744 -0.350 RESID 64 (R): N 117.294 117.294 117.904 -0.610 RESID 64 (R): HA 4.090 4.090 4.129 -0.039 RESID 64 (R): CA 58.551 58.551 58.361 0.189 RESID 64 (R): CB 29.772 29.772 30.155 -0.383 RESID 64 (R): H 7.912 7.912 8.142 -0.230 RESID 65 (K): N 116.840 116.840 116.715 0.125 RESID 65 (K): HA 4.165 4.165 4.496 -0.331 RESID 65 (K): CA 57.175 57.175 56.797 0.378 RESID 65 (K): CB 32.299 32.299 33.348 -1.049 RESID 65 (K): H 7.506 7.506 8.010 -0.504 RESID 66 (L): N 119.257 119.257 120.912 -1.655 RESID 66 (L): HA 4.232 4.232 4.423 -0.191 RESID 66 (L): CA 55.442 55.442 55.347 0.095 RESID 66 (L): CB 43.042 43.042 43.339 -0.297 RESID 66 (L): H 7.736 7.736 7.561 0.175 RESID 67 (D): N 119.743 119.743 118.147 1.596 RESID 67 (D): HA 4.457 4.457 4.362 0.095 RESID 67 (D): CA 53.850 53.850 55.028 -1.178 RESID 67 (D): CB 40.195 40.195 39.673 0.522 RESID 67 (D): H 8.068 8.068 8.069 -0.001 RESID 68 (I): N 120.055 120.055 120.393 -0.338 RESID 68 (I): HA 3.870 3.870 3.945 -0.075 RESID 68 (I): CA 61.524 61.524 61.869 -0.345 RESID 68 (I): CB 37.986 37.986 36.190 1.796 RESID 68 (I): H 8.275 8.275 8.494 -0.219 RESID 69 (K): N 126.186 126.186 127.157 -0.971 RESID 69 (K): HA 4.481 4.481 4.463 0.018 RESID 69 (K): CA 56.304 56.304 55.515 0.789 RESID 69 (K): CB 34.136 34.136 33.168 0.968 RESID 69 (K): H 9.722 9.722 8.988 0.734 RESID 70 (N): N 115.056 115.056 116.654 -1.598 RESID 70 (N): HA 4.700 4.700 4.788 -0.088 RESID 70 (N): CA 51.977 51.977 52.062 -0.085 RESID 70 (N): CB 39.474 39.474 40.204 -0.730 RESID 70 (N): H 7.959 7.959 8.286 -0.327 RESID 71 (E): N 118.214 118.214 119.732 -1.518 RESID 71 (E): HA 3.967 3.967 3.898 0.069 RESID 71 (E): CA 59.354 59.354 59.886 -0.532 RESID 71 (E): CB 29.520 29.520 29.654 -0.134 RESID 71 (E): H 8.831 8.831 8.892 -0.061 RESID 72 (D): N 120.319 120.319 118.184 2.135 RESID 72 (D): HA 4.422 4.422 4.341 0.081 RESID 72 (D): CA 57.036 57.036 57.215 -0.179 RESID 72 (D): CB 39.945 39.945 40.570 -0.625 RESID 72 (D): H 8.167 8.167 8.170 -0.003 RESID 73 (D): N 119.793 119.793 119.263 0.530 RESID 73 (D): HA 4.521 4.521 4.392 0.129 RESID 73 (D): CA 56.337 56.337 57.573 -1.236 RESID 73 (D): CB 41.927 41.927 40.382 1.545 RESID 73 (D): H 8.153 8.153 7.825 0.328 RESID 74 (V): N 117.572 117.572 120.460 -2.888 RESID 74 (V): HA 3.714 3.714 3.642 0.072 RESID 74 (V): CA 65.498 65.498 66.140 -0.642 RESID 74 (V): CB 31.077 31.077 31.621 -0.544 RESID 74 (V): H 7.629 7.629 7.285 0.344 RESID 75 (K): N 119.403 119.403 119.130 0.273 RESID 75 (K): HA 4.154 4.154 3.980 0.174 RESID 75 (K): CA 59.034 59.034 59.591 -0.557 RESID 75 (K): CB 31.909 31.909 32.116 -0.207 RESID 75 (K): H 7.961 7.961 8.060 -0.099 RESID 76 (S): N 114.355 114.355 116.197 -1.842 RESID 76 (S): HA 4.453 4.453 4.181 0.272 RESID 76 (S): CA 60.061 60.061 61.457 -1.396 RESID 76 (S): CB 63.023 63.023 63.180 -0.157 RESID 76 (S): H 7.919 7.919 7.924 -0.005 RESID 77 (L): N 121.954 121.954 121.970 -0.016 RESID 77 (L): HA 4.230 4.230 3.983 0.247 RESID 77 (L): CA 56.764 56.764 57.733 -0.968 RESID 77 (L): CB 41.695 41.695 41.415 0.280 RESID 77 (L): H 7.883 7.883 8.196 -0.313 RESID 78 (S): N 115.268 115.268 114.138 1.130 RESID 78 (S): HA 3.962 3.962 4.059 -0.097 RESID 78 (S): CA 62.337 62.337 62.099 0.238 RESID 78 (S): CB 62.218 62.218 62.988 -0.770 RESID 78 (S): H 8.185 8.185 7.886 0.299 RESID 79 (R): N 119.021 119.021 119.592 -0.571 RESID 79 (R): HA 4.090 4.090 4.043 0.047 RESID 79 (R): CA 58.849 58.849 58.572 0.277 RESID 79 (R): CB 29.930 29.930 29.638 0.292 RESID 79 (R): H 7.684 7.684 7.721 -0.037 RESID 80 (V): N 116.979 116.979 120.813 -3.834 RESID 80 (V): HA 3.953 3.953 3.900 0.053 RESID 80 (V): CA 64.228 64.228 65.484 -1.256 RESID 80 (V): CB 32.210 32.210 31.327 0.883 RESID 80 (V): H 7.479 7.479 7.430 0.049 RESID 81 (M): N 117.822 117.822 118.689 -0.867 RESID 81 (M): HA 4.053 4.053 4.046 0.007 RESID 81 (M): CA 58.322 58.322 57.456 0.866 RESID 81 (M): CB 32.555 32.555 31.409 1.146 RESID 81 (M): H 8.104 8.104 8.318 -0.214 RESID 82 (I): N 116.348 116.348 118.138 -1.790 RESID 82 (I): HA 3.815 3.815 3.844 -0.029 RESID 82 (I): CA 63.653 63.653 65.354 -1.701 RESID 82 (I): CB 37.879 37.879 37.257 0.623 RESID 82 (I): H 7.789 7.789 7.950 -0.161 RESID 83 (H): N 118.994 118.994 118.951 0.043 RESID 83 (H): HA 4.409 4.409 4.486 -0.077 RESID 83 (H): CA 58.245 58.245 58.179 0.066 RESID 83 (H): CB 29.735 29.735 28.936 0.799 RESID 83 (H): H 7.543 7.543 7.306 0.237 RESID 84 (V): N 117.112 117.112 119.934 -2.822 RESID 84 (V): HA 3.631 3.631 3.610 0.021 RESID 84 (V): CA 64.628 64.628 65.708 -1.080 RESID 84 (V): CB 31.904 31.904 31.280 0.624 RESID 84 (V): H 7.713 7.713 7.572 0.141 RESID 85 (F): N 115.531 115.531 115.970 -0.439 RESID 85 (F): HA 4.733 4.733 4.511 0.222 RESID 85 (F): CA 57.326 57.326 57.700 -0.374 RESID 85 (F): CB 39.507 39.507 38.078 1.429 RESID 85 (F): H 7.743 7.743 7.441 0.302 RESID 86 (S): N 114.812 114.812 115.802 -0.990 RESID 86 (S): HA 4.275 4.275 4.208 0.067 RESID 86 (S): CA 59.832 59.832 60.813 -0.981 RESID 86 (S): CB 63.482 63.482 63.364 0.118 RESID 86 (S): H 7.634 7.634 7.927 -0.293 RESID 87 (D): N 120.986 120.986 119.488 1.498 RESID 87 (D): HA 4.491 4.491 4.662 -0.171 RESID 87 (D): CA 54.032 54.032 54.942 -0.910 RESID 87 (D): CB 40.411 40.411 41.386 -0.975 RESID 87 (D): H 8.043 8.043 8.045 -0.002 RESID 88 (G): N 108.171 108.171 108.926 -0.755 RESID 88 (G): CA 44.981 44.981 45.433 -0.452 RESID 88 (G): H 8.163 8.163 8.415 -0.252 RESID 89 (V): N 121.716 121.716 114.105 7.611 RESID 89 (V): HA 3.879 3.879 4.278 -0.399 RESID 89 (V): CA 62.471 62.471 59.471 3.000 RESID 89 (V): CB 32.418 32.418 32.889 -0.471 RESID 89 (V): H 7.886 7.886 7.469 0.417 RESID 90 (T): N 121.669 121.669 114.581 7.088 RESID 90 (T): HA 3.657 3.657 3.624 0.033 RESID 90 (T): CA 62.473 62.473 64.225 -1.752 RESID 90 (T): CB 68.528 68.528 68.475 0.053 RESID 90 (T): H 8.201 8.201 8.362 -0.161 RESID 91 (N): HA 4.162 4.162 3.554 0.608 RESID 91 (N): CA 51.748 51.748 54.561 -2.813 RESID 91 (N): CB 39.645 39.645 38.219 1.426 RESID 91 (N): H 8.826 8.826 7.911 0.915 RESID 92 (W): N 118.437 118.437 115.783 2.654 RESID 92 (W): HA 4.739 4.739 4.289 0.450 RESID 92 (W): CA 60.233 60.233 58.204 2.029 RESID 92 (W): CB 30.167 30.167 26.196 3.971 RESID 92 (W): H 8.942 8.942 7.631 1.311 RESID 93 (G): N 108.154 108.154 106.203 1.951 RESID 93 (G): CA 47.544 47.544 46.797 0.747 RESID 93 (G): H 8.697 8.697 8.475 0.222 RESID 94 (R): N 122.547 122.547 119.978 2.569 RESID 94 (R): HA 4.072 4.072 4.105 -0.033 RESID 94 (R): CA 58.556 58.556 58.164 0.392 RESID 94 (R): CB 30.201 30.201 29.362 0.839 RESID 94 (R): H 8.353 8.353 8.271 0.082 RESID 95 (I): N 120.130 120.130 120.320 -0.190 RESID 95 (I): HA 3.708 3.708 3.880 -0.172 RESID 95 (I): CA 65.511 65.511 63.810 1.700 RESID 95 (I): CB 37.486 37.486 36.779 0.707 RESID 95 (I): H 7.545 7.545 7.840 -0.295 RESID 96 (V): N 119.403 119.403 120.386 -0.983 RESID 96 (V): HA 3.723 3.723 3.588 0.135 RESID 96 (V): CA 67.249 67.249 67.381 -0.132 RESID 96 (V): CB 31.001 31.001 31.235 -0.235 RESID 96 (V): H 8.990 8.990 7.731 1.259 RESID 97 (T): N 122.016 122.016 116.560 5.456 RESID 97 (T): HA 3.784 3.784 3.888 -0.104 RESID 97 (T): CA 68.159 68.159 66.602 1.557 RESID 97 (T): CB 67.212 67.212 68.510 -1.298 RESID 97 (T): H 8.605 8.605 8.043 0.562 RESID 98 (L): N 122.476 122.476 124.023 -1.547 RESID 98 (L): HA 3.805 3.805 4.027 -0.222 RESID 98 (L): CA 58.818 58.818 58.209 0.609 RESID 98 (L): CB 41.158 41.158 41.685 -0.527 RESID 98 (L): H 7.769 7.769 8.155 -0.386 RESID 99 (I): N 117.997 117.997 118.074 -0.077 RESID 99 (I): HA 3.509 3.509 3.657 -0.148 RESID 99 (I): CA 66.261 66.261 65.481 0.780 RESID 99 (I): CB 38.350 38.350 37.237 1.113 RESID 99 (I): H 8.175 8.175 8.276 -0.101 RESID 100 (S): N 116.934 116.934 116.870 0.064 RESID 100 (S): HA 4.447 4.447 4.393 0.054 RESID 100 (S): CA 63.290 63.290 61.570 1.720 RESID 100 (S): CB 62.867 62.867 62.908 -0.042 RESID 100 (S): H 8.989 8.989 8.319 0.670 RESID 101 (F): N 124.640 124.640 122.953 1.687 RESID 101 (F): HA 3.420 3.420 4.234 -0.814 RESID 101 (F): CA 60.499 60.499 59.684 0.815 RESID 101 (F): CB 37.333 37.333 38.348 -1.015 RESID 101 (F): H 8.513 8.513 8.764 -0.251 RESID 102 (G): N 106.116 106.116 106.850 -0.734 RESID 102 (G): CA 48.166 48.166 46.992 1.174 RESID 102 (G): H 8.111 8.111 8.386 -0.275 RESID 103 (A): N 124.560 124.560 124.902 -0.342 RESID 103 (A): HA 3.780 3.780 4.019 -0.239 RESID 103 (A): CA 55.646 55.646 55.052 0.594 RESID 103 (A): CB 18.476 18.476 18.740 -0.264 RESID 103 (A): H 8.437 8.437 8.294 0.143 RESID 104 (F): N 120.981 120.981 120.217 0.764 RESID 104 (F): HA 3.989 3.989 4.280 -0.291 RESID 104 (F): CA 62.258 62.258 60.041 2.217 RESID 104 (F): CB 39.949 39.949 39.201 0.748 RESID 104 (F): H 8.213 8.213 8.470 -0.257 RESID 105 (V): N 120.473 120.473 119.513 0.960 RESID 105 (V): HA 3.236 3.236 3.216 0.020 RESID 105 (V): CA 66.348 66.348 66.667 -0.319 RESID 105 (V): CB 30.720 30.720 30.789 -0.069 RESID 105 (V): H 8.513 8.513 8.179 0.334 RESID 106 (A): N 123.948 123.948 123.449 0.499 RESID 106 (A): HA 3.660 3.660 3.871 -0.211 RESID 106 (A): CA 55.607 55.607 55.597 0.010 RESID 106 (A): CB 18.003 18.003 18.273 -0.269 RESID 106 (A): H 8.807 8.807 8.195 0.612 RESID 107 (K): N 115.836 115.836 117.497 -1.661 RESID 107 (K): HA 3.733 3.733 3.912 -0.179 RESID 107 (K): CA 60.462 60.462 59.223 1.239 RESID 107 (K): CB 31.907 31.907 32.016 -0.109 RESID 107 (K): H 7.934 7.934 8.364 -0.430 RESID 108 (H): N 120.459 120.459 120.426 0.033 RESID 108 (H): HA 4.212 4.212 4.351 -0.139 RESID 108 (H): CA 59.623 59.623 59.215 0.408 RESID 108 (H): CB 29.838 29.838 29.621 0.217 RESID 108 (H): H 7.254 7.254 7.699 -0.445 RESID 109 (L): N 118.336 118.336 120.516 -2.180 RESID 109 (L): HA 3.640 3.640 3.774 -0.134 RESID 109 (L): CA 56.945 56.945 57.965 -1.020 RESID 109 (L): CB 39.709 39.709 41.607 -1.898 RESID 109 (L): H 8.709 8.709 8.320 0.389 RESID 110 (K): N 118.036 118.036 119.341 -1.305 RESID 110 (K): HA 3.944 3.944 3.971 -0.027 RESID 110 (K): CA 58.967 58.967 59.533 -0.566 RESID 110 (K): CB 32.220 32.220 32.261 -0.041 RESID 110 (K): H 7.752 7.752 8.291 -0.539 RESID 111 (T): N 115.985 115.985 116.426 -0.441 RESID 111 (T): HA 3.990 3.990 4.004 -0.014 RESID 111 (T): CA 65.921 65.921 65.843 0.078 RESID 111 (T): CB 68.611 68.611 68.929 -0.318 RESID 111 (T): H 7.832 7.832 7.911 -0.079 RESID 112 (I): N 112.606 112.606 113.691 -1.085 RESID 112 (I): HA 4.454 4.454 4.392 0.062 RESID 112 (I): CA 60.922 60.922 60.199 0.723 RESID 112 (I): CB 36.813 36.813 37.581 -0.768 RESID 112 (I): H 7.262 7.262 7.246 0.016 RESID 113 (N): N 116.297 116.297 118.661 -2.364 RESID 113 (N): HA 4.576 4.576 4.406 0.170 RESID 113 (N): CA 54.653 54.653 54.590 0.063 RESID 113 (N): CB 36.497 36.497 37.205 -0.708 RESID 113 (N): H 7.816 7.816 7.941 -0.125 RESID 114 (Q): N 117.958 117.958 116.304 1.654 RESID 114 (Q): HA 4.739 4.739 4.489 0.250 RESID 114 (Q): CA 54.079 54.079 54.792 -0.713 RESID 114 (Q): CB 28.840 28.840 29.214 -0.374 RESID 114 (Q): H 8.522 8.522 8.249 0.273 RESID 115 (E): N 120.597 120.597 120.849 -0.252 RESID 115 (E): HA 3.646 3.646 3.906 -0.260 RESID 115 (E): CA 59.569 59.569 59.896 -0.327 RESID 115 (E): CB 29.061 29.061 28.987 0.074 RESID 115 (E): H 8.881 8.881 8.684 0.197 RESID 116 (S): N 115.352 115.352 113.317 2.035 RESID 116 (S): HA 4.250 4.250 4.172 0.078 RESID 116 (S): CA 60.593 60.593 60.758 -0.165 RESID 116 (S): CB 62.231 62.231 62.727 -0.496 RESID 116 (S): H 8.702 8.702 8.428 0.274 RESID 117 (S): N 116.944 116.944 115.608 1.336 RESID 117 (S): HA 4.461 4.461 4.409 0.052 RESID 117 (S): CA 60.219 60.219 59.839 0.380 RESID 117 (S): CB 64.116 64.116 63.721 0.395 RESID 117 (S): H 7.963 7.963 7.870 0.093 RESID 118 (I): N 122.505 122.505 122.619 -0.114 RESID 118 (I): HA 3.419 3.419 3.565 -0.146 RESID 118 (I): CA 66.227 66.227 65.443 0.784 RESID 118 (I): CB 36.723 36.723 37.632 -0.909 RESID 118 (I): H 7.945 7.945 7.782 0.163 RESID 119 (E): N 119.604 119.604 119.543 0.061 RESID 119 (E): HA 4.244 4.244 4.149 0.095 RESID 119 (E): CA 61.540 61.540 61.245 0.295 RESID 119 (E): CB 26.092 26.092 27.826 -1.734 RESID 119 (E): H 8.244 8.244 8.056 0.188 RESID 120 (P): HA 4.446 4.446 4.469 -0.023 RESID 120 (P): CA 65.583 65.583 65.371 0.212 RESID 120 (P): CB 30.167 30.167 31.459 -1.292 RESID 121 (L): N 120.974 120.974 120.318 0.656 RESID 121 (L): HA 3.990 3.990 4.077 -0.087 RESID 121 (L): CA 58.436 58.436 57.482 0.954 RESID 121 (L): CB 40.988 40.988 41.722 -0.734 RESID 121 (L): H 7.587 7.587 7.982 -0.395 RESID 122 (A): N 121.982 121.982 121.386 0.596 RESID 122 (A): HA 3.743 3.743 3.904 -0.161 RESID 122 (A): CA 55.233 55.233 55.285 -0.052 RESID 122 (A): CB 17.687 17.687 17.891 -0.204 RESID 122 (A): H 8.593 8.593 8.400 0.193 RESID 123 (E): N 120.516 120.516 118.729 1.787 RESID 123 (E): HA 3.862 3.862 3.976 -0.114 RESID 123 (E): CA 59.995 59.995 59.361 0.634 RESID 123 (E): CB 29.298 29.298 29.536 -0.238 RESID 123 (E): H 8.568 8.568 8.406 0.162 RESID 124 (S): N 116.054 116.054 115.981 0.073 RESID 124 (S): HA 4.367 4.367 4.228 0.139 RESID 124 (S): CA 62.240 62.240 62.268 -0.028 RESID 124 (S): CB 63.074 63.074 62.701 0.373 RESID 124 (S): H 8.282 8.282 7.969 0.313 RESID 125 (I): N 120.575 120.575 121.867 -1.292 RESID 125 (I): HA 3.627 3.627 3.782 -0.155 RESID 125 (I): CA 64.655 64.655 64.669 -0.014 RESID 125 (I): CB 37.413 37.413 36.854 0.559 RESID 125 (I): H 8.343 8.343 8.534 -0.191 RESID 126 (T): N 116.459 116.459 115.589 0.870 RESID 126 (T): HA 3.482 3.482 4.061 -0.579 RESID 126 (T): CA 68.679 68.679 67.093 1.586 RESID 126 (T): CB 67.075 67.075 68.087 -1.012 RESID 126 (T): H 8.056 8.056 8.116 -0.060 RESID 127 (D): N 120.236 120.236 122.371 -2.135 RESID 127 (D): HA 4.481 4.481 4.637 -0.156 RESID 127 (D): CA 58.322 58.322 57.689 0.633 RESID 127 (D): CB 41.822 41.822 40.942 0.880 RESID 127 (D): H 8.813 8.813 8.398 0.415 RESID 128 (V): N 116.904 116.904 119.200 -2.296 RESID 128 (V): HA 3.677 3.677 3.750 -0.073 RESID 128 (V): CA 66.346 66.346 66.344 0.002 RESID 128 (V): CB 31.351 31.351 31.385 -0.034 RESID 128 (V): H 7.949 7.949 7.972 -0.023 RESID 129 (L): N 121.043 121.043 121.128 -0.085 RESID 129 (L): HA 3.819 3.819 3.957 -0.138 RESID 129 (L): CA 58.742 58.742 58.308 0.434 RESID 129 (L): CB 42.370 42.370 41.958 0.412 RESID 129 (L): H 8.198 8.198 7.608 0.590 RESID 130 (V): N 114.370 114.370 117.332 -2.962 RESID 130 (V): HA 3.525 3.525 3.781 -0.256 RESID 130 (V): CA 66.004 66.004 66.168 -0.165 RESID 130 (V): CB 31.320 31.320 31.650 -0.330 RESID 130 (V): H 8.858 8.858 8.488 0.370 RESID 131 (R): N 115.890 115.890 120.159 -4.269 RESID 131 (R): HA 4.284 4.284 4.114 0.170 RESID 131 (R): CA 59.255 59.255 58.909 0.346 RESID 131 (R): CB 30.009 30.009 30.065 -0.056 RESID 131 (R): H 8.619 8.619 8.222 0.397 RESID 132 (T): N 106.654 106.654 109.446 -2.792 RESID 132 (T): HA 4.464 4.464 4.387 0.077 RESID 132 (T): CA 64.081 64.081 63.205 0.876 RESID 132 (T): CB 69.870 69.870 69.835 0.035 RESID 132 (T): H 7.530 7.530 7.691 -0.161 RESID 133 (K): N 117.426 117.426 121.140 -3.714 RESID 133 (K): HA 5.029 5.029 4.804 0.225 RESID 133 (K): CA 53.009 53.009 54.597 -1.588 RESID 133 (K): CB 31.044 31.044 31.931 -0.887 RESID 133 (K): H 7.691 7.691 7.821 -0.130 RESID 134 (R): N 120.904 120.904 121.679 -0.775 RESID 134 (R): HA 3.679 3.679 3.889 -0.210 RESID 134 (R): CA 61.456 61.456 61.119 0.337 RESID 134 (R): CB 30.261 30.261 30.148 0.113 RESID 134 (R): H 7.341 7.341 7.644 -0.303 RESID 135 (D): N 114.262 114.262 118.326 -4.064 RESID 135 (D): HA 4.238 4.238 4.372 -0.134 RESID 135 (D): CA 57.595 57.595 57.669 -0.074 RESID 135 (D): CB 39.961 39.961 40.025 -0.064 RESID 135 (D): H 8.386 8.386 8.861 -0.475 RESID 136 (W): N 121.564 121.564 119.152 2.412 RESID 136 (W): HA 3.858 3.858 4.379 -0.521 RESID 136 (W): CA 62.373 62.373 60.526 1.847 RESID 136 (W): CB 28.807 28.807 29.317 -0.510 RESID 136 (W): H 7.844 7.844 8.052 -0.208 RESID 137 (L): N 117.395 117.395 119.594 -2.199 RESID 137 (L): HA 3.461 3.461 3.855 -0.394 RESID 137 (L): CA 58.325 58.325 58.160 0.166 RESID 137 (L): CB 42.979 42.979 41.599 1.380 RESID 137 (L): H 8.623 8.623 8.127 0.496 RESID 138 (V): N 118.341 118.341 118.210 0.131 RESID 138 (V): HA 3.586 3.586 3.745 -0.159 RESID 138 (V): CA 66.501 66.501 65.274 1.227 RESID 138 (V): CB 31.588 31.588 32.082 -0.494 RESID 138 (V): H 8.631 8.631 7.724 0.907 RESID 139 (K): N 122.096 122.096 117.688 4.408 RESID 139 (K): HA 3.941 3.941 4.073 -0.132 RESID 139 (K): CA 58.925 58.925 58.713 0.212 RESID 139 (K): CB 31.752 31.752 32.160 -0.408 RESID 139 (K): H 7.695 7.695 8.319 -0.624 RESID 140 (Q): N 115.416 115.416 116.655 -1.239 RESID 140 (Q): HA 3.970 3.970 4.310 -0.340 RESID 140 (Q): CA 54.309 54.309 54.842 -0.533 RESID 140 (Q): CB 27.174 27.174 29.386 -2.212 RESID 140 (Q): H 7.344 7.344 7.913 -0.569 RESID 141 (R): N 110.160 110.160 115.109 -4.949 RESID 141 (R): HA 3.899 3.899 4.079 -0.180 RESID 141 (R): CA 57.400 57.400 56.264 1.136 RESID 141 (R): CB 25.640 25.640 27.483 -1.843 RESID 141 (R): H 7.677 7.677 7.375 0.301 RESID 142 (G): N 107.741 107.741 107.635 0.106 RESID 142 (G): CA 45.633 45.633 46.495 -0.862 RESID 142 (G): H 8.931 8.931 8.496 0.435 RESID 143 (W): N 123.871 123.871 120.092 3.779 RESID 143 (W): HA 4.273 4.273 4.466 -0.193 RESID 143 (W): CA 59.317 59.317 58.303 1.014 RESID 143 (W): CB 28.435 28.435 29.416 -0.981 RESID 143 (W): H 9.004 9.004 7.806 1.198 RESID 144 (D): N 119.481 119.481 119.891 -0.410 RESID 144 (D): HA 4.553 4.553 4.589 -0.036 RESID 144 (D): CA 57.825 57.825 57.213 0.612 RESID 144 (D): CB 40.435 40.435 40.881 -0.446 RESID 144 (D): H 8.071 8.071 7.683 0.388 RESID 145 (G): N 109.653 109.653 108.277 1.376 RESID 145 (G): CA 46.856 46.856 47.014 -0.158 RESID 145 (G): H 7.493 7.493 8.652 -1.159 RESID 146 (F): N 124.053 124.053 122.301 1.752 RESID 146 (F): HA 2.455 2.455 4.150 -1.695 RESID 146 (F): CA 60.349 60.349 60.380 -0.031 RESID 146 (F): CB 38.607 38.607 39.269 -0.662 RESID 146 (F): H 7.257 7.257 8.183 -0.926 RESID 147 (V): N 116.525 116.525 117.496 -0.971 RESID 147 (V): HA 3.298 3.298 3.658 -0.360 RESID 147 (V): CA 66.080 66.080 65.640 0.440 RESID 147 (V): CB 31.904 31.904 31.414 0.490 RESID 147 (V): H 7.700 7.700 7.587 0.113 RESID 148 (E): N 118.404 118.404 120.200 -1.796 RESID 148 (E): HA 3.985 3.985 4.327 -0.342 RESID 148 (E): CA 58.933 58.933 58.784 0.149 RESID 148 (E): CB 29.535 29.535 28.924 0.611 RESID 148 (E): H 7.801 7.801 7.781 0.020 RESID 149 (F): N 120.305 120.305 120.198 0.107 RESID 149 (F): HA 3.970 3.970 3.827 0.143 RESID 149 (F): CA 61.341 61.341 60.657 0.684 RESID 149 (F): CB 39.011 39.011 39.243 -0.232 RESID 149 (F): H 8.358 8.358 7.903 0.455 RESID 150 (F): N 112.582 112.582 111.796 0.786 RESID 150 (F): HA 4.255 4.255 4.186 0.069 RESID 150 (F): CA 59.075 59.075 59.043 0.032 RESID 150 (F): CB 39.487 39.487 39.559 -0.071 RESID 150 (F): H 6.927 6.927 7.373 -0.446 RESID 151 (H): N 118.966 118.966 117.895 1.071 RESID 151 (H): HA 4.370 4.370 4.502 -0.132 RESID 151 (H): CA 56.788 56.788 56.652 0.136 RESID 151 (H): CB 28.827 28.827 27.684 1.143 RESID 151 (H): H 7.483 7.483 7.750 -0.267 RESID 152 (V): N 120.499 120.499 120.559 -0.060 RESID 152 (V): HA 3.950 3.950 4.003 -0.053 RESID 152 (V): CA 62.110 62.110 64.397 -2.287 RESID 152 (V): CB 32.593 32.593 33.102 -0.509 RESID 152 (V): H 8.103 8.103 7.865 0.238 RESID 153 (E): N 123.580 123.580 117.686 5.894 RESID 153 (E): HA 4.162 4.162 4.314 -0.152 RESID 153 (E): CA 56.433 56.433 55.339 1.094 RESID 153 (E): CB 30.101 30.101 30.107 -0.006 RESID 153 (E): H 8.446 8.446 8.375 0.071 RESID 154 (D): N 120.964 120.964 119.244 1.720 RESID 154 (D): HA 4.565 4.565 4.596 -0.031 RESID 154 (D): CA 54.106 54.106 54.048 0.058 RESID 154 (D): CB 40.836 40.836 42.182 -1.346 RESID 154 (D): H 8.325 8.325 8.017 0.308 RESID 155 (L): N 122.311 122.311 116.831 5.480 RESID 155 (L): HA 4.230 4.230 4.538 -0.308 RESID 155 (L): CA 55.340 55.340 54.668 0.672 RESID 155 (L): CB 42.094 42.094 41.286 0.808 RESID 155 (L): H 8.210 8.210 8.099 0.111 RESID 156 (E): N 120.023 120.023 119.712 0.311 RESID 156 (E): HA 4.218 4.218 3.852 0.366 RESID 156 (E): CA 56.831 56.831 56.862 -0.031 RESID 156 (E): CB 29.930 29.930 28.008 1.922 RESID 156 (E): H 8.396 8.396 8.011 0.385 RESID 157 (G): N 109.371 109.371 109.508 -0.137 RESID 157 (G): CA 45.327 45.327 44.857 0.470 RESID 157 (G): H 8.323 8.323 7.785 0.538 RESID 158 (G): N 108.074 108.074 109.217 -1.143 RESID 158 (G): CA 45.061 45.061 45.272 -0.211 RESID 158 (G): H 8.226 8.226 8.317 -0.091 RESID 159 (H): N 117.875 117.875 120.764 -2.889 RESID 159 (H): HA 4.551 4.551 4.940 -0.389 RESID 159 (H): CA 55.600 55.600 55.415 0.185 RESID 159 (H): CB 29.800 29.800 29.561 0.239 RESID 159 (H): H 8.210 8.210 8.491 -0.281 RESID 161 (H): N 125.094 125.094 123.593 1.501 RESID 161 (H): HA 4.585 4.585 4.393 0.192 RESID 161 (H): H 8.162 8.162 9.226 -1.064 N HA C CA CB H RESID 3 (D): -0.095 0.023 ----- -0.764 -1.135 -0.078 RESID 4 (E): 1.824 0.209 ----- -0.614 -0.351 -0.137 RESID 5 (L): 0.416 0.350 ----- 0.259 -0.400 0.269 RESID 6 (Y): 4.778 -0.283 ----- 0.787 0.153 0.912 RESID 7 (R): 0.142 -0.136 ----- 1.044 0.470 0.046 RESID 8 (Q): -0.314 -0.091 ----- 0.112 0.847 0.565 RESID 9 (S): -3.481 0.303 ----- -0.071 0.433 -0.075 RESID 10 (L): -2.032 0.075 ----- -0.217 -0.357 0.301 RESID 11 (E): 0.697 -0.020 ----- 0.258 0.101 0.026 RESID 12 (I): -2.166 -0.423 ----- 0.214 1.451 -0.030 RESID 13 (I): -1.528 -0.220 ----- 0.758 0.188 0.461 RESID 14 (S): -2.014 -0.143 ----- 0.074 -0.818 0.698 RESID 15 (R): -1.587 0.014 ----- 0.205 -0.367 0.017 RESID 16 (Y): -2.527 -0.002 ----- -0.865 0.121 0.339 RESID 17 (L): -0.654 -0.484 ----- 1.033 -1.259 0.006 RESID 18 (R): -2.796 -0.058 ----- 1.324 0.489 -0.140 RESID 19 (E): 2.304 0.019 ----- 0.091 0.714 -0.075 RESID 20 (Q): 2.513 -0.395 ----- 0.505 0.506 0.346 RESID 21 (A): -3.102 -0.164 ----- -0.081 1.130 0.306 RESID 22 (T): -4.639 0.061 ----- -0.252 0.700 0.128 RESID 23 (G): 1.141 ----- ----- 0.746 ----- 0.275 RESID 24 (A): -0.171 -0.230 ----- -0.569 -0.805 -0.327 RESID 25 (K): 1.904 -0.382 ----- 0.367 -1.184 0.217 RESID 26 (D): 3.269 -0.087 ----- 0.114 -0.813 0.575 RESID 27 (T): 2.958 -0.199 ----- -0.722 0.679 0.036 RESID 28 (K): 2.890 -0.405 ----- 1.851 -1.981 0.531 RESID 29 (P): ----- -0.114 ----- 0.349 -0.401 ----- RESID 30 (M): 0.599 -0.117 ----- 0.489 -2.529 0.413 RESID 31 (G): -3.190 ----- ----- -1.219 ----- 0.292 RESID 32 (R): -1.882 -0.007 ----- -1.267 -0.920 0.203 RESID 33 (S): 5.022 -0.206 ----- 0.710 -0.284 0.506 RESID 34 (G): -4.327 ----- ----- -0.908 ----- 0.079 RESID 35 (A): 0.687 0.254 ----- -0.579 0.280 0.053 RESID 36 (T): 0.425 -0.051 ----- 0.399 -0.320 0.114 RESID 37 (S): 0.635 -0.145 ----- 0.555 -0.838 0.203 RESID 38 (R): -0.721 -0.182 ----- 1.494 0.165 0.301 RESID 39 (K): -0.487 0.196 ----- -0.797 0.688 -0.233 RESID 40 (A): 2.778 -0.193 ----- 0.350 0.007 1.275 RESID 41 (L): -0.435 -0.037 ----- -0.205 -0.168 0.081 RESID 42 (E): 0.860 -0.052 ----- 0.025 0.212 -0.425 RESID 43 (T): -1.052 -0.213 ----- 0.994 -0.385 0.156 RESID 44 (L): 1.520 -0.323 ----- -0.015 -0.319 -0.193 RESID 45 (R): -1.621 -0.171 ----- 0.047 0.347 0.384 RESID 46 (R): -2.792 0.149 ----- -0.815 0.050 -0.612 RESID 47 (V): 1.276 -0.071 ----- -1.284 0.645 0.485 RESID 48 (G): 1.450 ----- ----- -0.482 ----- 0.478 RESID 49 (D): -1.280 0.060 ----- -0.350 0.265 -0.889 RESID 50 (G): -1.202 ----- ----- 0.133 ----- 0.269 RESID 51 (V): -1.727 -0.051 ----- 0.193 -0.053 -0.269 RESID 52 (Q): -0.322 -0.205 ----- 1.143 0.933 0.060 RESID 53 (R): -2.099 0.202 ----- -0.592 -0.038 -0.041 RESID 54 (N): 0.391 -0.000 ----- -0.687 0.621 -0.119 RESID 55 (H): -3.075 0.267 ----- -2.517 -2.162 -0.487 RESID 56 (E): 0.644 0.490 ----- 1.846 1.051 -1.079 RESID 57 (T): -0.632 -0.008 ----- 1.132 -0.711 0.859 RESID 58 (A): 3.577 -0.019 ----- 0.456 -0.578 0.951 RESID 59 (F): 0.980 0.127 ----- -1.879 -3.590 0.630 RESID 60 (Q): 0.629 0.057 ----- -0.137 0.145 0.112 RESID 61 (G): -0.042 ----- ----- 0.228 ----- 0.027 RESID 62 (M): 1.046 -0.275 ----- 0.587 0.801 0.160 RESID 63 (L): -1.674 0.172 ----- -0.844 1.103 -0.350 RESID 64 (R): -0.610 -0.039 ----- 0.189 -0.383 -0.230 RESID 65 (K): 0.125 -0.331 ----- 0.378 -1.049 -0.504 RESID 66 (L): -1.655 -0.191 ----- 0.095 -0.297 0.175 RESID 67 (D): 1.596 0.095 ----- -1.178 0.522 -0.001 RESID 68 (I): -0.338 -0.075 ----- -0.345 1.796 -0.219 RESID 69 (K): -0.971 0.018 ----- 0.789 0.968 0.734 RESID 70 (N): -1.598 -0.088 ----- -0.085 -0.730 -0.327 RESID 71 (E): -1.518 0.069 ----- -0.532 -0.134 -0.061 RESID 72 (D): 2.135 0.081 ----- -0.179 -0.625 -0.003 RESID 73 (D): 0.530 0.129 ----- -1.236 1.545 0.328 RESID 74 (V): -2.888 0.072 ----- -0.642 -0.544 0.344 RESID 75 (K): 0.273 0.174 ----- -0.557 -0.207 -0.099 RESID 76 (S): -1.842 0.272 ----- -1.396 -0.157 -0.005 RESID 77 (L): -0.016 0.247 ----- -0.968 0.280 -0.313 RESID 78 (S): 1.130 -0.097 ----- 0.238 -0.770 0.299 RESID 79 (R): -0.571 0.047 ----- 0.277 0.292 -0.037 RESID 80 (V): -3.834 0.053 ----- -1.256 0.883 0.049 RESID 81 (M): -0.867 0.007 ----- 0.866 1.146 -0.214 RESID 82 (I): -1.790 -0.029 ----- -1.701 0.623 -0.161 RESID 83 (H): 0.043 -0.077 ----- 0.066 0.799 0.237 RESID 84 (V): -2.822 0.021 ----- -1.080 0.624 0.141 RESID 85 (F): -0.439 0.222 ----- -0.374 1.429 0.302 RESID 86 (S): -0.990 0.067 ----- -0.981 0.118 -0.293 RESID 87 (D): 1.498 -0.171 ----- -0.910 -0.975 -0.002 RESID 88 (G): -0.755 ----- ----- -0.452 ----- -0.252 RESID 89 (V): 7.611 -0.399 ----- 3.000 -0.471 0.417 RESID 90 (T): 7.088 0.033 ----- -1.752 0.053 -0.161 RESID 91 (N): ----- 0.608 ----- -2.813 1.426 0.915 RESID 92 (W): 2.654 0.450 ----- 2.029 3.971 1.311 RESID 93 (G): 1.951 ----- ----- 0.747 ----- 0.222 RESID 94 (R): 2.569 -0.033 ----- 0.392 0.839 0.082 RESID 95 (I): -0.190 -0.172 ----- 1.700 0.707 -0.295 RESID 96 (V): -0.983 0.135 ----- -0.132 -0.235 1.259 RESID 97 (T): 5.456 -0.104 ----- 1.557 -1.298 0.562 RESID 98 (L): -1.547 -0.222 ----- 0.609 -0.527 -0.386 RESID 99 (I): -0.077 -0.148 ----- 0.780 1.113 -0.101 RESID 100 (S): 0.064 0.054 ----- 1.720 -0.042 0.670 RESID 101 (F): 1.687 -0.814 ----- 0.815 -1.015 -0.251 RESID 102 (G): -0.734 ----- ----- 1.174 ----- -0.275 RESID 103 (A): -0.342 -0.239 ----- 0.594 -0.264 0.143 RESID 104 (F): 0.764 -0.291 ----- 2.217 0.748 -0.257 RESID 105 (V): 0.960 0.020 ----- -0.319 -0.069 0.334 RESID 106 (A): 0.499 -0.211 ----- 0.010 -0.269 0.612 RESID 107 (K): -1.661 -0.179 ----- 1.239 -0.109 -0.430 RESID 108 (H): 0.033 -0.139 ----- 0.408 0.217 -0.445 RESID 109 (L): -2.180 -0.134 ----- -1.020 -1.898 0.389 RESID 110 (K): -1.305 -0.027 ----- -0.566 -0.041 -0.539 RESID 111 (T): -0.441 -0.014 ----- 0.078 -0.318 -0.079 RESID 112 (I): -1.085 0.062 ----- 0.723 -0.768 0.016 RESID 113 (N): -2.364 0.170 ----- 0.063 -0.708 -0.125 RESID 114 (Q): 1.654 0.250 ----- -0.713 -0.374 0.273 RESID 115 (E): -0.252 -0.260 ----- -0.327 0.074 0.197 RESID 116 (S): 2.035 0.078 ----- -0.165 -0.496 0.274 RESID 117 (S): 1.336 0.052 ----- 0.380 0.395 0.093 RESID 118 (I): -0.114 -0.146 ----- 0.784 -0.909 0.163 RESID 119 (E): 0.061 0.095 ----- 0.295 -1.734 0.188 RESID 120 (P): ----- -0.023 ----- 0.212 -1.292 ----- RESID 121 (L): 0.656 -0.087 ----- 0.954 -0.734 -0.395 RESID 122 (A): 0.596 -0.161 ----- -0.052 -0.204 0.193 RESID 123 (E): 1.787 -0.114 ----- 0.634 -0.238 0.162 RESID 124 (S): 0.073 0.139 ----- -0.028 0.373 0.313 RESID 125 (I): -1.292 -0.155 ----- -0.014 0.559 -0.191 RESID 126 (T): 0.870 -0.579 ----- 1.586 -1.012 -0.060 RESID 127 (D): -2.135 -0.156 ----- 0.633 0.880 0.415 RESID 128 (V): -2.296 -0.073 ----- 0.002 -0.034 -0.023 RESID 129 (L): -0.085 -0.138 ----- 0.434 0.412 0.590 RESID 130 (V): -2.962 -0.256 ----- -0.165 -0.330 0.370 RESID 131 (R): -4.269 0.170 ----- 0.346 -0.056 0.397 RESID 132 (T): -2.792 0.077 ----- 0.876 0.035 -0.161 RESID 133 (K): -3.714 0.225 ----- -1.588 -0.887 -0.130 RESID 134 (R): -0.775 -0.210 ----- 0.337 0.113 -0.303 RESID 135 (D): -4.064 -0.134 ----- -0.074 -0.064 -0.475 RESID 136 (W): 2.412 -0.521 ----- 1.847 -0.510 -0.208 RESID 137 (L): -2.199 -0.394 ----- 0.166 1.380 0.496 RESID 138 (V): 0.131 -0.159 ----- 1.227 -0.494 0.907 RESID 139 (K): 4.408 -0.132 ----- 0.212 -0.408 -0.624 RESID 140 (Q): -1.239 -0.340 ----- -0.533 -2.212 -0.569 RESID 141 (R): -4.949 -0.180 ----- 1.136 -1.843 0.301 RESID 142 (G): 0.106 ----- ----- -0.862 ----- 0.435 RESID 143 (W): 3.779 -0.193 ----- 1.014 -0.981 1.198 RESID 144 (D): -0.410 -0.036 ----- 0.612 -0.446 0.388 RESID 145 (G): 1.376 ----- ----- -0.158 ----- -1.159 RESID 146 (F): 1.752 -1.695 ----- -0.031 -0.662 -0.926 RESID 147 (V): -0.971 -0.360 ----- 0.440 0.490 0.113 RESID 148 (E): -1.796 -0.342 ----- 0.149 0.611 0.020 RESID 149 (F): 0.107 0.143 ----- 0.684 -0.232 0.455 RESID 150 (F): 0.786 0.069 ----- 0.032 -0.071 -0.446 RESID 151 (H): 1.071 -0.132 ----- 0.136 1.143 -0.267 RESID 152 (V): -0.060 -0.053 ----- -2.287 -0.509 0.238 RESID 153 (E): 5.894 -0.152 ----- 1.094 -0.006 0.071 RESID 154 (D): 1.720 -0.031 ----- 0.058 -1.346 0.308 RESID 155 (L): 5.480 -0.308 ----- 0.672 0.808 0.111 RESID 156 (E): 0.311 0.366 ----- -0.031 1.922 0.385 RESID 157 (G): -0.137 ----- ----- 0.470 ----- 0.538 RESID 158 (G): -1.143 ----- ----- -0.211 ----- -0.091 RESID 159 (H): -2.889 -0.389 ----- 0.185 0.239 -0.281 RESID 161 (H): 1.501 0.192 ----- ----- ----- -1.064 DATA CS_STAT_INFO N RMS: 2.221 ppm Count: 155 Average Difference: 0.043 +/- 2.228 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 172 Average Difference: 0.026 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.909 ppm Count: 158 Average Difference: -0.096 +/- 0.907 ppm DATA CS_STAT_INFO CB RMS: 0.935 ppm Count: 145 Average Difference: 0.071 +/- 0.935 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 156 Average Difference: -0.092 +/- 0.432 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.333 4.333 4.479 -0.146 RESID 2 (E): CA 56.183 56.183 55.781 0.402 RESID 2 (E): CB 30.150 30.150 31.116 -0.966 RESID 3 (D): N 122.553 122.553 123.180 -0.627 RESID 3 (D): HA 4.729 4.729 4.544 0.185 RESID 3 (D): CA 53.659 53.659 53.515 0.144 RESID 3 (D): CB 41.319 41.319 42.507 -1.188 RESID 3 (D): H 8.437 8.437 8.520 -0.083 RESID 4 (E): N 125.121 125.121 119.290 5.831 RESID 4 (E): HA 4.235 4.235 4.089 0.146 RESID 4 (E): CA 58.915 58.915 59.444 -0.529 RESID 4 (E): CB 29.274 29.274 29.741 -0.467 RESID 4 (E): H 8.726 8.726 8.690 0.036 RESID 5 (L): N 120.976 120.976 120.806 0.170 RESID 5 (L): HA 4.517 4.517 4.154 0.363 RESID 5 (L): CA 57.939 57.939 57.488 0.451 RESID 5 (L): CB 40.917 40.917 41.676 -0.759 RESID 5 (L): H 8.381 8.381 7.984 0.397 RESID 6 (Y): N 123.977 123.977 119.938 4.039 RESID 6 (Y): HA 3.865 3.865 4.099 -0.234 RESID 6 (Y): CA 62.721 62.721 62.307 0.414 RESID 6 (Y): CB 38.475 38.475 38.358 0.117 RESID 6 (Y): H 8.342 8.342 8.579 -0.237 RESID 7 (R): N 118.301 118.301 118.803 -0.502 RESID 7 (R): HA 3.828 3.828 3.934 -0.106 RESID 7 (R): CA 59.619 59.619 59.185 0.434 RESID 7 (R): CB 29.720 29.720 29.669 0.051 RESID 7 (R): H 8.452 8.452 8.052 0.400 RESID 8 (Q): N 119.421 119.421 119.485 -0.064 RESID 8 (Q): HA 3.944 3.944 3.899 0.045 RESID 8 (Q): CA 58.827 58.827 59.639 -0.812 RESID 8 (Q): CB 28.918 28.918 28.635 0.283 RESID 8 (Q): H 8.894 8.894 8.691 0.203 RESID 9 (S): N 113.384 113.384 116.392 -3.008 RESID 9 (S): HA 4.007 4.007 4.016 -0.009 RESID 9 (S): CA 62.117 62.117 62.143 -0.026 RESID 9 (S): CB 63.544 63.544 63.183 0.361 RESID 9 (S): H 8.018 8.018 8.107 -0.089 RESID 10 (L): N 121.112 121.112 123.960 -2.848 RESID 10 (L): HA 4.130 4.130 4.064 0.066 RESID 10 (L): CA 57.022 57.022 57.545 -0.523 RESID 10 (L): CB 41.146 41.146 41.475 -0.329 RESID 10 (L): H 8.599 8.599 8.189 0.410 RESID 11 (E): N 120.653 120.653 119.715 0.938 RESID 11 (E): HA 3.914 3.914 3.948 -0.034 RESID 11 (E): CA 59.627 59.627 59.225 0.402 RESID 11 (E): CB 29.298 29.298 29.152 0.146 RESID 11 (E): H 7.806 7.806 8.233 -0.427 RESID 12 (I): N 117.297 117.297 119.506 -2.209 RESID 12 (I): HA 3.121 3.121 3.495 -0.374 RESID 12 (I): CA 65.774 65.774 65.639 0.135 RESID 12 (I): CB 39.143 39.143 37.583 1.560 RESID 12 (I): H 7.401 7.401 7.488 -0.087 RESID 13 (I): N 117.560 117.560 119.147 -1.587 RESID 13 (I): HA 3.302 3.302 3.548 -0.246 RESID 13 (I): CA 66.420 66.420 65.834 0.586 RESID 13 (I): CB 37.714 37.714 37.638 0.076 RESID 13 (I): H 8.378 8.378 8.134 0.244 RESID 14 (S): N 113.892 113.892 116.159 -2.267 RESID 14 (S): HA 3.889 3.889 4.004 -0.115 RESID 14 (S): CA 62.310 62.310 62.169 0.141 RESID 14 (S): CB 62.282 62.282 63.048 -0.766 RESID 14 (S): H 9.048 9.048 8.360 0.688 RESID 15 (R): N 118.890 118.890 120.965 -2.075 RESID 15 (R): HA 4.033 4.033 3.925 0.108 RESID 15 (R): CA 59.496 59.496 59.790 -0.294 RESID 15 (R): CB 29.727 29.727 29.977 -0.250 RESID 15 (R): H 7.655 7.655 8.017 -0.362 RESID 16 (Y): N 119.757 119.757 120.860 -1.103 RESID 16 (Y): HA 4.146 4.146 4.130 0.016 RESID 16 (Y): CA 61.265 61.265 61.399 -0.134 RESID 16 (Y): CB 38.495 38.495 38.164 0.331 RESID 16 (Y): H 8.351 8.351 8.032 0.319 RESID 17 (L): N 118.494 118.494 119.439 -0.945 RESID 17 (L): HA 3.375 3.375 3.711 -0.336 RESID 17 (L): CA 59.627 59.627 58.614 1.014 RESID 17 (L): CB 39.949 39.949 41.097 -1.148 RESID 17 (L): H 8.578 8.578 8.379 0.199 RESID 18 (R): N 115.962 115.962 118.712 -2.750 RESID 18 (R): HA 3.858 3.858 3.941 -0.083 RESID 18 (R): CA 60.233 60.233 58.705 1.528 RESID 18 (R): CB 29.993 29.993 29.352 0.641 RESID 18 (R): H 8.044 8.044 7.844 0.200 RESID 19 (E): N 120.998 120.998 119.630 1.368 RESID 19 (E): HA 4.153 4.153 4.026 0.127 RESID 19 (E): CA 58.857 58.857 59.203 -0.346 RESID 19 (E): CB 29.661 29.661 29.012 0.649 RESID 19 (E): H 8.268 8.268 8.555 -0.287 RESID 20 (Q): N 119.903 119.903 119.066 0.837 RESID 20 (Q): HA 3.715 3.715 3.990 -0.275 RESID 20 (Q): CA 58.008 58.008 57.940 0.068 RESID 20 (Q): CB 28.666 28.666 28.254 0.412 RESID 20 (Q): H 8.193 8.193 8.168 0.025 RESID 21 (A): N 117.771 117.771 120.374 -2.603 RESID 21 (A): HA 3.985 3.985 4.137 -0.152 RESID 21 (A): CA 54.397 54.397 54.351 0.046 RESID 21 (A): CB 20.022 20.022 18.936 1.086 RESID 21 (A): H 7.883 7.883 7.786 0.097 RESID 22 (T): N 103.721 103.721 109.182 -5.461 RESID 22 (T): HA 4.279 4.279 4.280 -0.001 RESID 22 (T): CA 62.357 62.357 62.325 0.032 RESID 22 (T): CB 71.071 71.071 70.806 0.265 RESID 22 (T): H 8.024 8.024 7.967 0.057 RESID 23 (G): N 111.610 111.610 111.009 0.601 RESID 23 (G): CA 45.574 45.574 45.345 0.229 RESID 23 (G): H 8.155 8.155 7.944 0.211 RESID 24 (A): N 123.004 123.004 121.387 1.617 RESID 24 (A): HA 4.526 4.526 4.805 -0.279 RESID 24 (A): CA 50.763 50.763 51.060 -0.297 RESID 24 (A): CB 20.186 20.186 21.754 -1.568 RESID 24 (A): H 7.763 7.763 8.023 -0.260 RESID 25 (K): N 121.392 121.392 118.720 2.672 RESID 25 (K): HA 4.181 4.181 4.832 -0.651 RESID 25 (K): CA 55.729 55.729 54.908 0.821 RESID 25 (K): CB 33.175 33.175 34.398 -1.223 RESID 25 (K): H 8.349 8.349 8.233 0.116 RESID 26 (D): N 124.433 124.433 120.493 3.940 RESID 26 (D): HA 4.618 4.618 4.686 -0.068 RESID 26 (D): CA 53.735 53.735 53.965 -0.230 RESID 26 (D): CB 41.402 41.402 41.958 -0.556 RESID 26 (D): H 8.803 8.803 8.414 0.389 RESID 27 (T): N 116.332 116.332 116.297 0.035 RESID 27 (T): HA 4.249 4.249 4.383 -0.134 RESID 27 (T): CA 61.268 61.268 61.830 -0.562 RESID 27 (T): CB 68.993 68.993 69.746 -0.753 RESID 27 (T): H 8.363 8.363 8.137 0.226 RESID 28 (K): N 125.551 125.551 123.544 2.007 RESID 28 (K): HA 4.437 4.437 4.598 -0.161 RESID 28 (K): CA 55.188 55.188 54.367 0.821 RESID 28 (K): CB 31.409 31.409 31.952 -0.543 RESID 28 (K): H 8.346 8.346 8.016 0.330 RESID 29 (P): HA 4.392 4.392 4.428 -0.036 RESID 29 (P): CA 63.164 63.164 63.019 0.145 RESID 29 (P): CB 31.904 31.904 32.176 -0.272 RESID 30 (M): N 121.136 121.136 122.586 -1.450 RESID 30 (M): HA 4.381 4.381 4.414 -0.033 RESID 30 (M): CA 55.229 55.229 55.981 -0.752 RESID 30 (M): CB 33.819 33.819 33.418 0.401 RESID 30 (M): H 8.585 8.585 8.348 0.237 RESID 31 (G): N 109.849 109.849 112.042 -2.193 RESID 31 (G): CA 44.983 44.983 45.696 -0.713 RESID 31 (G): H 8.930 8.930 8.662 0.268 RESID 32 (R): N 121.001 121.001 118.725 2.276 RESID 32 (R): HA 4.239 4.239 4.405 -0.166 RESID 32 (R): CA 56.755 56.755 55.809 0.946 RESID 32 (R): CB 30.110 30.110 30.812 -0.702 RESID 32 (R): H 8.447 8.447 7.910 0.537 RESID 33 (S): N 119.991 119.991 115.713 4.278 RESID 33 (S): HA 4.386 4.386 4.631 -0.245 RESID 33 (S): CA 58.502 58.502 57.032 1.470 RESID 33 (S): CB 62.609 62.609 64.608 -1.999 RESID 33 (S): H 8.667 8.667 8.020 0.647 RESID 34 (G): N 108.582 108.582 111.617 -3.035 RESID 34 (G): CA 46.637 46.637 45.592 1.045 RESID 34 (G): H 8.216 8.216 8.734 -0.518 RESID 35 (A): N 123.445 123.445 124.790 -1.345 RESID 35 (A): HA 4.193 4.193 3.992 0.201 RESID 35 (A): CA 54.770 54.770 55.710 -0.940 RESID 35 (A): CB 18.437 18.437 18.067 0.370 RESID 35 (A): H 8.506 8.506 8.426 0.080 RESID 36 (T): N 115.716 115.716 114.388 1.328 RESID 36 (T): HA 3.919 3.919 3.964 -0.045 RESID 36 (T): CA 67.249 67.249 66.897 0.352 RESID 36 (T): CB 68.225 68.225 68.536 -0.311 RESID 36 (T): H 8.262 8.262 8.363 -0.101 RESID 37 (S): N 117.911 117.911 117.522 0.389 RESID 37 (S): HA 3.869 3.869 4.030 -0.161 RESID 37 (S): CA 62.333 62.333 61.556 0.777 RESID 37 (S): CB 62.333 62.333 62.687 -0.354 RESID 37 (S): H 8.389 8.389 7.853 0.536 RESID 38 (R): N 120.924 120.924 122.414 -1.490 RESID 38 (R): HA 3.901 3.901 3.964 -0.063 RESID 38 (R): CA 59.923 59.923 59.836 0.087 RESID 38 (R): CB 29.759 29.759 30.270 -0.511 RESID 38 (R): H 8.278 8.278 7.769 0.509 RESID 39 (K): N 119.172 119.172 119.263 -0.091 RESID 39 (K): HA 4.151 4.151 4.359 -0.208 RESID 39 (K): CA 59.086 59.086 59.201 -0.115 RESID 39 (K): CB 32.807 32.807 32.024 0.783 RESID 39 (K): H 7.930 7.930 8.438 -0.508 RESID 40 (A): N 125.586 125.586 123.397 2.189 RESID 40 (A): HA 4.175 4.175 4.348 -0.173 RESID 40 (A): CA 55.633 55.633 55.020 0.612 RESID 40 (A): CB 18.675 18.675 18.572 0.103 RESID 40 (A): H 9.192 9.192 7.837 1.355 RESID 41 (L): N 120.080 120.080 120.332 -0.252 RESID 41 (L): HA 3.930 3.930 3.900 0.030 RESID 41 (L): CA 58.169 58.169 58.011 0.158 RESID 41 (L): CB 41.683 41.683 41.732 -0.049 RESID 41 (L): H 8.209 8.209 8.162 0.047 RESID 42 (E): N 117.875 117.875 117.300 0.575 RESID 42 (E): HA 3.977 3.977 4.008 -0.031 RESID 42 (E): CA 59.335 59.335 59.325 0.010 RESID 42 (E): CB 29.176 29.176 28.993 0.183 RESID 42 (E): H 8.197 8.197 8.794 -0.597 RESID 43 (T): N 116.912 116.912 117.833 -0.921 RESID 43 (T): HA 3.793 3.793 4.010 -0.217 RESID 43 (T): CA 67.517 67.517 66.545 0.972 RESID 43 (T): CB 68.089 68.089 68.577 -0.488 RESID 43 (T): H 8.183 8.183 7.777 0.406 RESID 44 (L): N 123.099 123.099 121.056 2.043 RESID 44 (L): HA 3.699 3.699 3.808 -0.109 RESID 44 (L): CA 58.261 58.261 57.901 0.360 RESID 44 (L): CB 40.988 40.988 41.046 -0.058 RESID 44 (L): H 8.509 8.509 8.476 0.033 RESID 45 (R): N 116.885 116.885 117.831 -0.946 RESID 45 (R): HA 4.125 4.125 4.313 -0.188 RESID 45 (R): CA 59.617 59.617 59.734 -0.117 RESID 45 (R): CB 30.423 30.423 30.051 0.372 RESID 45 (R): H 8.398 8.398 7.685 0.713 RESID 46 (R): N 117.297 117.297 119.635 -2.338 RESID 46 (R): HA 4.229 4.229 4.137 0.092 RESID 46 (R): CA 58.427 58.427 59.059 -0.633 RESID 46 (R): CB 30.408 30.408 30.116 0.292 RESID 46 (R): H 7.421 7.421 8.005 -0.584 RESID 47 (V): N 114.304 114.304 114.469 -0.165 RESID 47 (V): HA 4.094 4.094 4.165 -0.071 RESID 47 (V): CA 63.242 63.242 64.237 -0.995 RESID 47 (V): CB 32.378 32.378 31.564 0.813 RESID 47 (V): H 8.515 8.515 8.347 0.168 RESID 48 (G): N 110.132 110.132 109.332 0.800 RESID 48 (G): CA 46.588 46.588 47.447 -0.859 RESID 48 (G): H 8.890 8.890 8.096 0.794 RESID 49 (D): N 121.292 121.292 122.924 -1.632 RESID 49 (D): HA 4.456 4.456 4.599 -0.143 RESID 49 (D): CA 57.787 57.787 57.782 0.005 RESID 49 (D): CB 40.912 40.912 40.853 0.059 RESID 49 (D): H 7.392 7.392 8.081 -0.689 RESID 50 (G): N 106.682 106.682 108.109 -1.427 RESID 50 (G): CA 46.932 46.932 47.364 -0.432 RESID 50 (G): H 8.132 8.132 7.585 0.547 RESID 51 (V): N 121.747 121.747 122.603 -0.856 RESID 51 (V): HA 3.944 3.944 3.521 0.423 RESID 51 (V): CA 66.355 66.355 66.362 -0.007 RESID 51 (V): CB 31.594 31.594 31.384 0.210 RESID 51 (V): H 7.476 7.476 8.226 -0.750 RESID 52 (Q): N 118.494 118.494 119.158 -0.664 RESID 52 (Q): HA 3.913 3.913 4.063 -0.150 RESID 52 (Q): CA 60.391 60.391 59.274 1.117 RESID 52 (Q): CB 29.682 29.682 28.730 0.952 RESID 52 (Q): H 8.439 8.439 8.413 0.026 RESID 53 (R): N 116.807 116.807 117.335 -0.528 RESID 53 (R): HA 4.163 4.163 4.059 0.104 RESID 53 (R): CA 59.086 59.086 59.225 -0.139 RESID 53 (R): CB 30.009 30.009 30.236 -0.227 RESID 53 (R): H 7.873 7.873 8.163 -0.290 RESID 54 (N): N 116.356 116.356 114.755 1.601 RESID 54 (N): HA 4.448 4.448 4.719 -0.271 RESID 54 (N): CA 54.694 54.694 55.015 -0.321 RESID 54 (N): CB 38.302 38.302 38.705 -0.403 RESID 54 (N): H 8.123 8.123 7.675 0.448 RESID 55 (H): N 114.809 114.809 118.247 -3.438 RESID 55 (H): HA 4.504 4.504 4.289 0.215 RESID 55 (H): CA 55.949 55.949 57.337 -1.389 RESID 55 (H): CB 28.341 28.341 30.370 -2.030 RESID 55 (H): H 7.558 7.558 8.338 -0.780 RESID 56 (E): N 121.943 121.943 120.733 1.210 RESID 56 (E): HA 3.640 3.640 3.468 0.172 RESID 56 (E): CA 61.360 61.360 59.848 1.512 RESID 56 (E): CB 30.006 30.006 29.190 0.816 RESID 56 (E): H 7.071 7.071 8.431 -1.360 RESID 57 (T): N 112.827 112.827 113.541 -0.714 RESID 57 (T): HA 3.984 3.984 4.078 -0.094 RESID 57 (T): CA 66.247 66.247 65.186 1.061 RESID 57 (T): CB 68.002 68.002 68.570 -0.568 RESID 57 (T): H 8.324 8.324 8.320 0.004 RESID 58 (A): N 126.520 126.520 123.344 3.176 RESID 58 (A): HA 4.147 4.147 4.185 -0.038 RESID 58 (A): CA 54.707 54.707 54.194 0.513 RESID 58 (A): CB 17.734 17.734 18.286 -0.552 RESID 58 (A): H 7.910 7.910 7.334 0.576 RESID 59 (F): N 119.326 119.326 117.532 1.794 RESID 59 (F): HA 4.518 4.518 4.383 0.135 RESID 59 (F): CA 56.946 56.946 58.781 -1.835 RESID 59 (F): CB 34.583 34.583 38.199 -3.616 RESID 59 (F): H 9.017 9.017 7.565 1.452 RESID 60 (Q): N 119.670 119.670 119.138 0.532 RESID 60 (Q): HA 4.232 4.232 4.145 0.087 RESID 60 (Q): CA 59.359 59.359 59.873 -0.514 RESID 60 (Q): CB 28.009 28.009 28.085 -0.076 RESID 60 (Q): H 8.678 8.678 8.800 -0.122 RESID 61 (G): N 106.140 106.140 104.817 1.323 RESID 61 (G): CA 47.085 47.085 46.695 0.390 RESID 61 (G): H 7.975 7.975 8.712 -0.737 RESID 62 (M): N 120.973 120.973 120.237 0.736 RESID 62 (M): HA 4.080 4.080 4.410 -0.330 RESID 62 (M): CA 58.752 58.752 57.909 0.843 RESID 62 (M): CB 33.824 33.824 32.967 0.858 RESID 62 (M): H 8.007 8.007 7.726 0.281 RESID 63 (L): N 119.043 119.043 121.747 -2.704 RESID 63 (L): HA 4.139 4.139 4.014 0.125 RESID 63 (L): CA 57.645 57.645 58.328 -0.683 RESID 63 (L): CB 42.173 42.173 41.606 0.567 RESID 63 (L): H 8.394 8.394 8.710 -0.316 RESID 64 (R): N 117.294 117.294 117.259 0.035 RESID 64 (R): HA 4.090 4.090 4.020 0.070 RESID 64 (R): CA 58.551 58.551 58.988 -0.437 RESID 64 (R): CB 29.772 29.772 30.166 -0.394 RESID 64 (R): H 7.912 7.912 7.880 0.032 RESID 65 (K): N 116.840 116.840 117.785 -0.945 RESID 65 (K): HA 4.165 4.165 4.225 -0.060 RESID 65 (K): CA 57.175 57.175 57.748 -0.573 RESID 65 (K): CB 32.299 32.299 31.722 0.577 RESID 65 (K): H 7.506 7.506 7.768 -0.262 RESID 66 (L): N 119.257 119.257 120.398 -1.141 RESID 66 (L): HA 4.232 4.232 4.267 -0.035 RESID 66 (L): CA 55.442 55.442 56.284 -0.842 RESID 66 (L): CB 43.042 43.042 42.324 0.718 RESID 66 (L): H 7.736 7.736 7.471 0.265 RESID 67 (D): N 119.743 119.743 118.670 1.073 RESID 67 (D): HA 4.457 4.457 4.212 0.245 RESID 67 (D): CA 53.850 53.850 54.513 -0.663 RESID 67 (D): CB 40.195 40.195 40.776 -0.581 RESID 67 (D): H 8.068 8.068 7.944 0.124 RESID 68 (I): N 120.055 120.055 122.496 -2.441 RESID 68 (I): HA 3.870 3.870 4.022 -0.152 RESID 68 (I): CA 61.524 61.524 61.583 -0.059 RESID 68 (I): CB 37.986 37.986 36.633 1.353 RESID 68 (I): H 8.275 8.275 8.452 -0.177 RESID 69 (K): N 126.186 126.186 126.085 0.101 RESID 69 (K): HA 4.481 4.481 4.307 0.174 RESID 69 (K): CA 56.304 56.304 56.059 0.245 RESID 69 (K): CB 34.136 34.136 33.205 0.931 RESID 69 (K): H 9.722 9.722 8.701 1.021 RESID 70 (N): N 115.056 115.056 115.701 -0.645 RESID 70 (N): HA 4.700 4.700 4.773 -0.073 RESID 70 (N): CA 51.977 51.977 52.291 -0.314 RESID 70 (N): CB 39.474 39.474 39.588 -0.114 RESID 70 (N): H 7.959 7.959 8.142 -0.183 RESID 71 (E): N 118.214 118.214 119.636 -1.422 RESID 71 (E): HA 3.967 3.967 3.893 0.074 RESID 71 (E): CA 59.354 59.354 60.113 -0.759 RESID 71 (E): CB 29.520 29.520 29.589 -0.069 RESID 71 (E): H 8.831 8.831 8.894 -0.063 RESID 72 (D): N 120.319 120.319 117.689 2.630 RESID 72 (D): HA 4.422 4.422 4.352 0.070 RESID 72 (D): CA 57.036 57.036 57.344 -0.308 RESID 72 (D): CB 39.945 39.945 40.538 -0.593 RESID 72 (D): H 8.167 8.167 8.101 0.066 RESID 73 (D): N 119.793 119.793 119.286 0.507 RESID 73 (D): HA 4.521 4.521 4.408 0.113 RESID 73 (D): CA 56.337 56.337 57.632 -1.295 RESID 73 (D): CB 41.927 41.927 40.516 1.411 RESID 73 (D): H 8.153 8.153 7.978 0.175 RESID 74 (V): N 117.572 117.572 120.856 -3.284 RESID 74 (V): HA 3.714 3.714 3.673 0.041 RESID 74 (V): CA 65.498 65.498 66.242 -0.744 RESID 74 (V): CB 31.077 31.077 31.664 -0.587 RESID 74 (V): H 7.629 7.629 7.252 0.377 RESID 75 (K): N 119.403 119.403 119.121 0.282 RESID 75 (K): HA 4.154 4.154 4.060 0.094 RESID 75 (K): CA 59.034 59.034 59.229 -0.195 RESID 75 (K): CB 31.909 31.909 31.991 -0.083 RESID 75 (K): H 7.961 7.961 8.072 -0.111 RESID 76 (S): N 114.355 114.355 115.839 -1.484 RESID 76 (S): HA 4.453 4.453 4.191 0.262 RESID 76 (S): CA 60.061 60.061 60.996 -0.935 RESID 76 (S): CB 63.023 63.023 62.958 0.065 RESID 76 (S): H 7.919 7.919 8.034 -0.115 RESID 77 (L): N 121.954 121.954 122.100 -0.146 RESID 77 (L): HA 4.230 4.230 4.021 0.209 RESID 77 (L): CA 56.764 56.764 57.709 -0.945 RESID 77 (L): CB 41.695 41.695 41.644 0.051 RESID 77 (L): H 7.883 7.883 8.239 -0.356 RESID 78 (S): N 115.268 115.268 114.785 0.483 RESID 78 (S): HA 3.962 3.962 4.101 -0.139 RESID 78 (S): CA 62.337 62.337 61.719 0.618 RESID 78 (S): CB 62.218 62.218 62.774 -0.556 RESID 78 (S): H 8.185 8.185 8.038 0.147 RESID 79 (R): N 119.021 119.021 121.207 -2.186 RESID 79 (R): HA 4.090 4.090 4.214 -0.124 RESID 79 (R): CA 58.849 58.849 58.484 0.365 RESID 79 (R): CB 29.930 29.930 29.738 0.192 RESID 79 (R): H 7.684 7.684 7.614 0.070 RESID 80 (V): N 116.979 116.979 121.087 -4.108 RESID 80 (V): HA 3.953 3.953 3.591 0.362 RESID 80 (V): CA 64.228 64.228 66.588 -2.360 RESID 80 (V): CB 32.210 32.210 31.571 0.639 RESID 80 (V): H 7.479 7.479 7.447 0.032 RESID 81 (M): N 117.822 117.822 117.731 0.091 RESID 81 (M): HA 4.053 4.053 4.050 0.003 RESID 81 (M): CA 58.322 58.322 57.151 1.171 RESID 81 (M): CB 32.555 32.555 31.351 1.204 RESID 81 (M): H 8.104 8.104 8.338 -0.234 RESID 82 (I): N 116.348 116.348 119.051 -2.703 RESID 82 (I): HA 3.815 3.815 3.768 0.047 RESID 82 (I): CA 63.653 63.653 64.725 -1.072 RESID 82 (I): CB 37.879 37.879 37.585 0.294 RESID 82 (I): H 7.789 7.789 7.911 -0.122 RESID 83 (H): N 118.994 118.994 117.071 1.923 RESID 83 (H): HA 4.409 4.409 4.419 -0.010 RESID 83 (H): CA 58.245 58.245 59.223 -0.978 RESID 83 (H): CB 29.735 29.735 30.069 -0.334 RESID 83 (H): H 7.543 7.543 7.922 -0.379 RESID 84 (V): N 117.112 117.112 120.137 -3.025 RESID 84 (V): HA 3.631 3.631 3.752 -0.121 RESID 84 (V): CA 64.628 64.628 65.784 -1.156 RESID 84 (V): CB 31.904 31.904 30.961 0.943 RESID 84 (V): H 7.713 7.713 7.954 -0.241 RESID 85 (F): N 115.531 115.531 114.357 1.174 RESID 85 (F): HA 4.733 4.733 4.668 0.065 RESID 85 (F): CA 57.326 57.326 56.393 0.933 RESID 85 (F): CB 39.507 39.507 37.299 2.208 RESID 85 (F): H 7.743 7.743 7.395 0.348 RESID 86 (S): N 114.812 114.812 116.116 -1.304 RESID 86 (S): HA 4.275 4.275 4.293 -0.018 RESID 86 (S): CA 59.832 59.832 60.320 -0.488 RESID 86 (S): CB 63.482 63.482 63.682 -0.201 RESID 86 (S): H 7.634 7.634 7.592 0.042 RESID 87 (D): N 120.986 120.986 123.582 -2.596 RESID 87 (D): HA 4.491 4.491 4.615 -0.124 RESID 87 (D): CA 54.032 54.032 55.094 -1.062 RESID 87 (D): CB 40.411 40.411 40.368 0.043 RESID 87 (D): H 8.043 8.043 7.870 0.173 RESID 88 (G): N 108.171 108.171 112.858 -4.687 RESID 88 (G): CA 44.981 44.981 45.166 -0.185 RESID 88 (G): H 8.163 8.163 8.505 -0.342 RESID 89 (V): N 121.716 121.716 122.344 -0.628 RESID 89 (V): HA 3.879 3.879 4.239 -0.360 RESID 89 (V): CA 62.471 62.471 60.786 1.685 RESID 89 (V): CB 32.418 32.418 34.726 -2.308 RESID 89 (V): H 7.886 7.886 7.683 0.203 RESID 90 (T): N 121.669 121.669 117.803 3.866 RESID 90 (T): HA 3.657 3.657 3.881 -0.224 RESID 90 (T): CA 62.473 62.473 62.159 0.314 RESID 90 (T): CB 68.528 68.528 68.682 -0.154 RESID 90 (T): H 8.201 8.201 8.196 0.005 RESID 91 (N): HA 4.162 4.162 4.359 -0.197 RESID 91 (N): CA 51.748 51.748 52.688 -0.940 RESID 91 (N): CB 39.645 39.645 37.674 1.971 RESID 91 (N): H 8.826 8.826 7.853 0.973 RESID 92 (W): N 118.437 118.437 125.147 -6.710 RESID 92 (W): HA 4.739 4.739 4.314 0.425 RESID 92 (W): CA 60.233 60.233 59.655 0.578 RESID 92 (W): CB 30.167 30.167 28.650 1.517 RESID 92 (W): H 8.942 8.942 8.136 0.806 RESID 93 (G): N 108.154 108.154 109.081 -0.927 RESID 93 (G): CA 47.544 47.544 47.129 0.415 RESID 93 (G): H 8.697 8.697 8.664 0.033 RESID 94 (R): N 122.547 122.547 120.866 1.681 RESID 94 (R): HA 4.072 4.072 4.359 -0.287 RESID 94 (R): CA 58.556 58.556 57.593 0.963 RESID 94 (R): CB 30.201 30.201 29.561 0.640 RESID 94 (R): H 8.353 8.353 8.030 0.323 RESID 95 (I): N 120.130 120.130 120.980 -0.850 RESID 95 (I): HA 3.708 3.708 4.156 -0.448 RESID 95 (I): CA 65.511 65.511 63.924 1.587 RESID 95 (I): CB 37.486 37.486 36.997 0.489 RESID 95 (I): H 7.545 7.545 7.863 -0.318 RESID 96 (V): N 119.403 119.403 120.361 -0.958 RESID 96 (V): HA 3.723 3.723 3.788 -0.065 RESID 96 (V): CA 67.249 67.249 67.172 0.077 RESID 96 (V): CB 31.001 31.001 30.697 0.304 RESID 96 (V): H 8.990 8.990 8.258 0.732 RESID 97 (T): N 122.016 122.016 116.749 5.267 RESID 97 (T): HA 3.784 3.784 4.153 -0.369 RESID 97 (T): CA 68.159 68.159 67.385 0.774 RESID 97 (T): CB 67.212 67.212 68.592 -1.380 RESID 97 (T): H 8.605 8.605 8.146 0.459 RESID 98 (L): N 122.476 122.476 123.525 -1.049 RESID 98 (L): HA 3.805 3.805 4.066 -0.261 RESID 98 (L): CA 58.818 58.818 58.412 0.406 RESID 98 (L): CB 41.158 41.158 41.887 -0.729 RESID 98 (L): H 7.769 7.769 7.815 -0.046 RESID 99 (I): N 117.997 117.997 117.772 0.225 RESID 99 (I): HA 3.509 3.509 3.732 -0.223 RESID 99 (I): CA 66.261 66.261 65.401 0.860 RESID 99 (I): CB 38.350 38.350 37.441 0.909 RESID 99 (I): H 8.175 8.175 7.891 0.284 RESID 100 (S): N 116.934 116.934 116.920 0.014 RESID 100 (S): HA 4.447 4.447 4.339 0.108 RESID 100 (S): CA 63.290 63.290 62.407 0.883 RESID 100 (S): CB 62.867 62.867 63.308 -0.441 RESID 100 (S): H 8.989 8.989 8.800 0.189 RESID 101 (F): N 124.640 124.640 121.762 2.878 RESID 101 (F): HA 3.420 3.420 4.159 -0.739 RESID 101 (F): CA 60.499 60.499 59.574 0.925 RESID 101 (F): CB 37.333 37.333 38.573 -1.240 RESID 101 (F): H 8.513 8.513 8.581 -0.068 RESID 102 (G): N 106.116 106.116 107.363 -1.247 RESID 102 (G): CA 48.166 48.166 47.013 1.153 RESID 102 (G): H 8.111 8.111 8.180 -0.068 RESID 103 (A): N 124.560 124.560 124.615 -0.055 RESID 103 (A): HA 3.780 3.780 3.943 -0.163 RESID 103 (A): CA 55.646 55.646 54.771 0.875 RESID 103 (A): CB 18.476 18.476 18.606 -0.130 RESID 103 (A): H 8.437 8.437 8.245 0.192 RESID 104 (F): N 120.981 120.981 120.374 0.607 RESID 104 (F): HA 3.989 3.989 4.277 -0.288 RESID 104 (F): CA 62.258 62.258 61.070 1.188 RESID 104 (F): CB 39.949 39.949 39.337 0.612 RESID 104 (F): H 8.213 8.213 8.289 -0.076 RESID 105 (V): N 120.473 120.473 119.101 1.372 RESID 105 (V): HA 3.236 3.236 3.282 -0.046 RESID 105 (V): CA 66.348 66.348 66.544 -0.196 RESID 105 (V): CB 30.720 30.720 30.899 -0.179 RESID 105 (V): H 8.513 8.513 8.137 0.376 RESID 106 (A): N 123.948 123.948 122.919 1.029 RESID 106 (A): HA 3.660 3.660 3.785 -0.125 RESID 106 (A): CA 55.607 55.607 55.458 0.149 RESID 106 (A): CB 18.003 18.003 17.988 0.015 RESID 106 (A): H 8.807 8.807 8.079 0.728 RESID 107 (K): N 115.836 115.836 118.560 -2.724 RESID 107 (K): HA 3.733 3.733 3.819 -0.086 RESID 107 (K): CA 60.462 60.462 59.958 0.504 RESID 107 (K): CB 31.907 31.907 32.065 -0.158 RESID 107 (K): H 7.934 7.934 7.746 0.188 RESID 108 (H): N 120.459 120.459 119.313 1.146 RESID 108 (H): HA 4.212 4.212 4.212 0.000 RESID 108 (H): CA 59.623 59.623 59.600 0.023 RESID 108 (H): CB 29.838 29.838 29.717 0.121 RESID 108 (H): H 7.254 7.254 7.308 -0.054 RESID 109 (L): N 118.336 118.336 120.297 -1.961 RESID 109 (L): HA 3.640 3.640 3.854 -0.214 RESID 109 (L): CA 56.945 56.945 57.995 -1.050 RESID 109 (L): CB 39.709 39.709 41.647 -1.938 RESID 109 (L): H 8.709 8.709 8.614 0.095 RESID 110 (K): N 118.036 118.036 118.317 -0.281 RESID 110 (K): HA 3.944 3.944 3.964 -0.020 RESID 110 (K): CA 58.967 58.967 59.219 -0.252 RESID 110 (K): CB 32.220 32.220 32.058 0.162 RESID 110 (K): H 7.752 7.752 8.273 -0.521 RESID 111 (T): N 115.985 115.985 114.516 1.469 RESID 111 (T): HA 3.990 3.990 4.092 -0.102 RESID 111 (T): CA 65.921 65.921 65.433 0.488 RESID 111 (T): CB 68.611 68.611 69.196 -0.585 RESID 111 (T): H 7.832 7.832 7.408 0.424 RESID 112 (I): N 112.606 112.606 115.547 -2.941 RESID 112 (I): HA 4.454 4.454 4.217 0.237 RESID 112 (I): CA 60.922 60.922 61.117 -0.195 RESID 112 (I): CB 36.813 36.813 36.957 -0.144 RESID 112 (I): H 7.262 7.262 7.652 -0.390 RESID 113 (N): N 116.297 116.297 115.017 1.280 RESID 113 (N): HA 4.576 4.576 4.414 0.162 RESID 113 (N): CA 54.653 54.653 54.983 -0.329 RESID 113 (N): CB 36.497 36.497 37.506 -1.009 RESID 113 (N): H 7.816 7.816 7.895 -0.079 RESID 114 (Q): N 117.958 117.958 117.121 0.837 RESID 114 (Q): HA 4.739 4.739 4.522 0.217 RESID 114 (Q): CA 54.079 54.079 54.528 -0.449 RESID 114 (Q): CB 28.840 28.840 28.120 0.720 RESID 114 (Q): H 8.522 8.522 8.193 0.329 RESID 115 (E): N 120.597 120.597 122.134 -1.537 RESID 115 (E): HA 3.646 3.646 3.940 -0.294 RESID 115 (E): CA 59.569 59.569 60.042 -0.473 RESID 115 (E): CB 29.061 29.061 29.145 -0.084 RESID 115 (E): H 8.881 8.881 8.572 0.309 RESID 116 (S): N 115.352 115.352 114.827 0.525 RESID 116 (S): HA 4.250 4.250 4.140 0.110 RESID 116 (S): CA 60.593 60.593 61.014 -0.421 RESID 116 (S): CB 62.231 62.231 62.948 -0.717 RESID 116 (S): H 8.702 8.702 8.607 0.095 RESID 117 (S): N 116.944 116.944 118.534 -1.590 RESID 117 (S): HA 4.461 4.461 4.162 0.299 RESID 117 (S): CA 60.219 60.219 61.329 -1.110 RESID 117 (S): CB 64.116 64.116 63.026 1.091 RESID 117 (S): H 7.963 7.963 7.832 0.131 RESID 118 (I): N 122.505 122.505 121.804 0.701 RESID 118 (I): HA 3.419 3.419 3.537 -0.118 RESID 118 (I): CA 66.227 66.227 65.480 0.747 RESID 118 (I): CB 36.723 36.723 37.658 -0.935 RESID 118 (I): H 7.945 7.945 7.696 0.249 RESID 119 (E): N 119.604 119.604 119.408 0.196 RESID 119 (E): HA 4.244 4.244 4.172 0.072 RESID 119 (E): CA 61.540 61.540 60.815 0.725 RESID 119 (E): CB 26.092 26.092 27.856 -1.764 RESID 119 (E): H 8.244 8.244 7.744 0.500 RESID 120 (P): HA 4.446 4.446 4.533 -0.087 RESID 120 (P): CA 65.583 65.583 65.115 0.468 RESID 120 (P): CB 30.167 30.167 31.563 -1.396 RESID 121 (L): N 120.974 120.974 120.229 0.745 RESID 121 (L): HA 3.990 3.990 4.045 -0.055 RESID 121 (L): CA 58.436 58.436 57.705 0.731 RESID 121 (L): CB 40.988 40.988 41.655 -0.667 RESID 121 (L): H 7.587 7.587 7.977 -0.390 RESID 122 (A): N 121.982 121.982 120.844 1.138 RESID 122 (A): HA 3.743 3.743 3.922 -0.179 RESID 122 (A): CA 55.233 55.233 55.205 0.028 RESID 122 (A): CB 17.687 17.687 17.878 -0.191 RESID 122 (A): H 8.593 8.593 7.990 0.603 RESID 123 (E): N 120.516 120.516 119.018 1.498 RESID 123 (E): HA 3.862 3.862 3.940 -0.078 RESID 123 (E): CA 59.995 59.995 59.519 0.476 RESID 123 (E): CB 29.298 29.298 29.483 -0.185 RESID 123 (E): H 8.568 8.568 7.739 0.829 RESID 124 (S): N 116.054 116.054 116.436 -0.382 RESID 124 (S): HA 4.367 4.367 4.194 0.173 RESID 124 (S): CA 62.240 62.240 62.337 -0.097 RESID 124 (S): CB 63.074 63.074 63.147 -0.072 RESID 124 (S): H 8.282 8.282 7.994 0.288 RESID 125 (I): N 120.575 120.575 122.034 -1.459 RESID 125 (I): HA 3.627 3.627 3.849 -0.222 RESID 125 (I): CA 64.655 64.655 64.484 0.171 RESID 125 (I): CB 37.413 37.413 36.938 0.475 RESID 125 (I): H 8.343 8.343 8.458 -0.115 RESID 126 (T): N 116.459 116.459 116.085 0.374 RESID 126 (T): HA 3.482 3.482 4.023 -0.541 RESID 126 (T): CA 68.679 68.679 67.180 1.499 RESID 126 (T): CB 67.075 67.075 68.035 -0.960 RESID 126 (T): H 8.056 8.056 8.158 -0.102 RESID 127 (D): N 120.236 120.236 122.205 -1.969 RESID 127 (D): HA 4.481 4.481 4.660 -0.179 RESID 127 (D): CA 58.322 58.322 57.769 0.553 RESID 127 (D): CB 41.822 41.822 40.995 0.827 RESID 127 (D): H 8.813 8.813 8.499 0.314 RESID 128 (V): N 116.904 116.904 119.855 -2.951 RESID 128 (V): HA 3.677 3.677 3.857 -0.180 RESID 128 (V): CA 66.346 66.346 66.110 0.236 RESID 128 (V): CB 31.351 31.351 31.496 -0.145 RESID 128 (V): H 7.949 7.949 7.908 0.041 RESID 129 (L): N 121.043 121.043 121.511 -0.468 RESID 129 (L): HA 3.819 3.819 4.039 -0.220 RESID 129 (L): CA 58.742 58.742 58.360 0.382 RESID 129 (L): CB 42.370 42.370 41.920 0.450 RESID 129 (L): H 8.198 8.198 8.056 0.142 RESID 130 (V): N 114.370 114.370 117.500 -3.130 RESID 130 (V): HA 3.525 3.525 3.758 -0.233 RESID 130 (V): CA 66.004 66.004 65.642 0.362 RESID 130 (V): CB 31.320 31.320 31.067 0.253 RESID 130 (V): H 8.858 8.858 8.600 0.258 RESID 131 (R): N 115.890 115.890 119.525 -3.635 RESID 131 (R): HA 4.284 4.284 4.147 0.137 RESID 131 (R): CA 59.255 59.255 58.838 0.417 RESID 131 (R): CB 30.009 30.009 30.177 -0.168 RESID 131 (R): H 8.619 8.619 8.336 0.283 RESID 132 (T): N 106.654 106.654 109.417 -2.763 RESID 132 (T): HA 4.464 4.464 4.403 0.061 RESID 132 (T): CA 64.081 64.081 63.221 0.860 RESID 132 (T): CB 69.870 69.870 69.950 -0.080 RESID 132 (T): H 7.530 7.530 7.700 -0.170 RESID 133 (K): N 117.426 117.426 120.561 -3.135 RESID 133 (K): HA 5.029 5.029 4.864 0.165 RESID 133 (K): CA 53.009 53.009 54.574 -1.565 RESID 133 (K): CB 31.044 31.044 32.211 -1.167 RESID 133 (K): H 7.691 7.691 7.983 -0.292 RESID 134 (R): N 120.904 120.904 121.644 -0.740 RESID 134 (R): HA 3.679 3.679 3.837 -0.158 RESID 134 (R): CA 61.456 61.456 61.145 0.311 RESID 134 (R): CB 30.261 30.261 30.266 -0.005 RESID 134 (R): H 7.341 7.341 7.569 -0.228 RESID 135 (D): N 114.262 114.262 117.845 -3.583 RESID 135 (D): HA 4.238 4.238 4.314 -0.076 RESID 135 (D): CA 57.595 57.595 57.500 0.095 RESID 135 (D): CB 39.961 39.961 39.663 0.298 RESID 135 (D): H 8.386 8.386 8.732 -0.346 RESID 136 (W): N 121.564 121.564 119.756 1.808 RESID 136 (W): HA 3.858 3.858 4.404 -0.546 RESID 136 (W): CA 62.373 62.373 59.187 3.186 RESID 136 (W): CB 28.807 28.807 29.383 -0.576 RESID 136 (W): H 7.844 7.844 7.524 0.320 RESID 137 (L): N 117.395 117.395 119.697 -2.302 RESID 137 (L): HA 3.461 3.461 3.848 -0.387 RESID 137 (L): CA 58.325 58.325 58.139 0.186 RESID 137 (L): CB 42.979 42.979 41.467 1.512 RESID 137 (L): H 8.623 8.623 8.148 0.475 RESID 138 (V): N 118.341 118.341 118.101 0.240 RESID 138 (V): HA 3.586 3.586 3.821 -0.235 RESID 138 (V): CA 66.501 66.501 65.232 1.269 RESID 138 (V): CB 31.588 31.588 32.016 -0.428 RESID 138 (V): H 8.631 8.631 7.516 1.115 RESID 139 (K): N 122.096 122.096 118.985 3.111 RESID 139 (K): HA 3.941 3.941 4.133 -0.192 RESID 139 (K): CA 58.925 58.925 58.654 0.272 RESID 139 (K): CB 31.752 31.752 32.416 -0.664 RESID 139 (K): H 7.695 7.695 8.325 -0.630 RESID 140 (Q): N 115.416 115.416 116.334 -0.918 RESID 140 (Q): HA 3.970 3.970 4.522 -0.552 RESID 140 (Q): CA 54.309 54.309 54.734 -0.425 RESID 140 (Q): CB 27.174 27.174 29.870 -2.696 RESID 140 (Q): H 7.344 7.344 8.129 -0.785 RESID 141 (R): N 110.160 110.160 116.039 -5.879 RESID 141 (R): HA 3.899 3.899 4.017 -0.118 RESID 141 (R): CA 57.400 57.400 56.335 1.065 RESID 141 (R): CB 25.640 25.640 27.389 -1.749 RESID 141 (R): H 7.677 7.677 7.865 -0.189 RESID 142 (G): N 107.741 107.741 107.871 -0.130 RESID 142 (G): CA 45.633 45.633 46.827 -1.194 RESID 142 (G): H 8.931 8.931 8.692 0.239 RESID 143 (W): N 123.871 123.871 120.455 3.416 RESID 143 (W): HA 4.273 4.273 4.382 -0.109 RESID 143 (W): CA 59.317 59.317 57.946 1.371 RESID 143 (W): CB 28.435 28.435 29.355 -0.920 RESID 143 (W): H 9.004 9.004 7.963 1.041 RESID 144 (D): N 119.481 119.481 119.881 -0.400 RESID 144 (D): HA 4.553 4.553 4.576 -0.023 RESID 144 (D): CA 57.825 57.825 57.547 0.278 RESID 144 (D): CB 40.435 40.435 40.799 -0.364 RESID 144 (D): H 8.071 8.071 7.784 0.287 RESID 145 (G): N 109.653 109.653 108.200 1.453 RESID 145 (G): CA 46.856 46.856 46.866 -0.010 RESID 145 (G): H 7.493 7.493 8.453 -0.960 RESID 146 (F): N 124.053 124.053 121.972 2.081 RESID 146 (F): HA 2.455 2.455 3.846 -1.391 RESID 146 (F): CA 60.349 60.349 60.697 -0.348 RESID 146 (F): CB 38.607 38.607 39.215 -0.608 RESID 146 (F): H 7.257 7.257 7.984 -0.727 RESID 147 (V): N 116.525 116.525 117.921 -1.396 RESID 147 (V): HA 3.298 3.298 3.631 -0.333 RESID 147 (V): CA 66.080 66.080 65.821 0.259 RESID 147 (V): CB 31.904 31.904 31.387 0.517 RESID 147 (V): H 7.700 7.700 7.679 0.021 RESID 148 (E): N 118.404 118.404 119.805 -1.401 RESID 148 (E): HA 3.985 3.985 4.300 -0.315 RESID 148 (E): CA 58.933 58.933 58.289 0.644 RESID 148 (E): CB 29.535 29.535 28.987 0.548 RESID 148 (E): H 7.801 7.801 7.605 0.196 RESID 149 (F): N 120.305 120.305 120.479 -0.174 RESID 149 (F): HA 3.970 3.970 3.823 0.147 RESID 149 (F): CA 61.341 61.341 61.027 0.314 RESID 149 (F): CB 39.011 39.011 39.158 -0.147 RESID 149 (F): H 8.358 8.358 8.108 0.250 RESID 150 (F): N 112.582 112.582 112.564 0.018 RESID 150 (F): HA 4.255 4.255 4.161 0.094 RESID 150 (F): CA 59.075 59.075 58.839 0.236 RESID 150 (F): CB 39.487 39.487 39.384 0.103 RESID 150 (F): H 6.927 6.927 7.302 -0.375 RESID 151 (H): N 118.966 118.966 113.691 5.275 RESID 151 (H): HA 4.370 4.370 4.499 -0.129 RESID 151 (H): CA 56.788 56.788 56.542 0.246 RESID 151 (H): CB 28.827 28.827 26.635 2.192 RESID 151 (H): H 7.483 7.483 7.311 0.172 RESID 152 (V): N 120.499 120.499 116.534 3.965 RESID 152 (V): HA 3.950 3.950 3.811 0.139 RESID 152 (V): CA 62.110 62.110 65.921 -3.811 RESID 152 (V): CB 32.593 32.593 31.972 0.621 RESID 152 (V): H 8.103 8.103 8.043 0.060 RESID 153 (E): N 123.580 123.580 116.704 6.876 RESID 153 (E): HA 4.162 4.162 4.434 -0.272 RESID 153 (E): CA 56.433 56.433 55.868 0.564 RESID 153 (E): CB 30.101 30.101 30.676 -0.575 RESID 153 (E): H 8.446 8.446 8.358 0.088 RESID 154 (D): N 120.964 120.964 120.579 0.385 RESID 154 (D): HA 4.565 4.565 4.861 -0.296 RESID 154 (D): CA 54.106 54.106 53.611 0.495 RESID 154 (D): CB 40.836 40.836 41.801 -0.965 RESID 154 (D): H 8.325 8.325 7.856 0.469 RESID 155 (L): N 122.311 122.311 120.798 1.513 RESID 155 (L): HA 4.230 4.230 4.281 -0.051 RESID 155 (L): CA 55.340 55.340 56.548 -1.208 RESID 155 (L): CB 42.094 42.094 41.196 0.898 RESID 155 (L): H 8.210 8.210 8.504 -0.294 RESID 156 (E): N 120.023 120.023 122.496 -2.473 RESID 156 (E): HA 4.218 4.218 4.357 -0.139 RESID 156 (E): CA 56.831 56.831 56.203 0.628 RESID 156 (E): CB 29.930 29.930 27.608 2.322 RESID 156 (E): H 8.396 8.396 8.511 -0.115 RESID 157 (G): N 109.371 109.371 107.169 2.202 RESID 157 (G): CA 45.327 45.327 44.174 1.153 RESID 157 (G): H 8.323 8.323 7.546 0.777 RESID 158 (G): N 108.074 108.074 107.595 0.479 RESID 158 (G): CA 45.061 45.061 43.884 1.177 RESID 158 (G): H 8.226 8.226 8.013 0.213 RESID 159 (H): N 117.875 117.875 119.880 -2.005 RESID 159 (H): HA 4.551 4.551 4.749 -0.198 RESID 159 (H): CA 55.600 55.600 56.048 -0.448 RESID 159 (H): CB 29.800 29.800 29.770 0.030 RESID 159 (H): H 8.210 8.210 8.425 -0.215 RESID 161 (H): N 125.094 125.094 116.675 8.419 RESID 161 (H): HA 4.585 4.585 4.762 -0.177 RESID 161 (H): H 8.162 8.162 8.330 -0.168 N HA C CA CB H RESID 3 (D): -0.627 0.185 ----- 0.144 -1.188 -0.083 RESID 4 (E): 5.831 0.146 ----- -0.529 -0.467 0.036 RESID 5 (L): 0.170 0.363 ----- 0.451 -0.759 0.397 RESID 6 (Y): 4.039 -0.234 ----- 0.414 0.117 -0.237 RESID 7 (R): -0.502 -0.106 ----- 0.434 0.051 0.400 RESID 8 (Q): -0.064 0.045 ----- -0.812 0.283 0.203 RESID 9 (S): -3.008 -0.009 ----- -0.026 0.361 -0.089 RESID 10 (L): -2.848 0.066 ----- -0.523 -0.329 0.410 RESID 11 (E): 0.938 -0.034 ----- 0.402 0.146 -0.427 RESID 12 (I): -2.209 -0.374 ----- 0.135 1.560 -0.087 RESID 13 (I): -1.587 -0.246 ----- 0.586 0.076 0.244 RESID 14 (S): -2.267 -0.115 ----- 0.141 -0.766 0.688 RESID 15 (R): -2.075 0.108 ----- -0.294 -0.250 -0.362 RESID 16 (Y): -1.103 0.016 ----- -0.134 0.331 0.319 RESID 17 (L): -0.945 -0.336 ----- 1.014 -1.148 0.199 RESID 18 (R): -2.750 -0.083 ----- 1.528 0.641 0.200 RESID 19 (E): 1.368 0.127 ----- -0.346 0.649 -0.287 RESID 20 (Q): 0.837 -0.275 ----- 0.068 0.412 0.025 RESID 21 (A): -2.603 -0.152 ----- 0.046 1.086 0.097 RESID 22 (T): -5.461 -0.001 ----- 0.032 0.265 0.057 RESID 23 (G): 0.601 ----- ----- 0.229 ----- 0.211 RESID 24 (A): 1.617 -0.279 ----- -0.297 -1.568 -0.260 RESID 25 (K): 2.672 -0.651 ----- 0.821 -1.223 0.116 RESID 26 (D): 3.940 -0.068 ----- -0.230 -0.556 0.389 RESID 27 (T): 0.035 -0.134 ----- -0.562 -0.753 0.226 RESID 28 (K): 2.007 -0.161 ----- 0.821 -0.543 0.330 RESID 29 (P): ----- -0.036 ----- 0.145 -0.272 ----- RESID 30 (M): -1.450 -0.033 ----- -0.752 0.401 0.237 RESID 31 (G): -2.193 ----- ----- -0.713 ----- 0.268 RESID 32 (R): 2.276 -0.166 ----- 0.946 -0.702 0.537 RESID 33 (S): 4.278 -0.245 ----- 1.470 -1.999 0.647 RESID 34 (G): -3.035 ----- ----- 1.045 ----- -0.518 RESID 35 (A): -1.345 0.201 ----- -0.940 0.370 0.080 RESID 36 (T): 1.328 -0.045 ----- 0.352 -0.311 -0.101 RESID 37 (S): 0.389 -0.161 ----- 0.777 -0.354 0.536 RESID 38 (R): -1.490 -0.063 ----- 0.087 -0.511 0.509 RESID 39 (K): -0.091 -0.208 ----- -0.115 0.783 -0.508 RESID 40 (A): 2.189 -0.173 ----- 0.612 0.103 1.355 RESID 41 (L): -0.252 0.030 ----- 0.158 -0.049 0.047 RESID 42 (E): 0.575 -0.031 ----- 0.010 0.183 -0.597 RESID 43 (T): -0.921 -0.217 ----- 0.972 -0.488 0.406 RESID 44 (L): 2.043 -0.109 ----- 0.360 -0.058 0.033 RESID 45 (R): -0.946 -0.188 ----- -0.117 0.372 0.713 RESID 46 (R): -2.338 0.092 ----- -0.633 0.292 -0.584 RESID 47 (V): -0.165 -0.071 ----- -0.995 0.813 0.168 RESID 48 (G): 0.800 ----- ----- -0.859 ----- 0.794 RESID 49 (D): -1.632 -0.143 ----- 0.005 0.059 -0.689 RESID 50 (G): -1.427 ----- ----- -0.432 ----- 0.547 RESID 51 (V): -0.856 0.423 ----- -0.007 0.210 -0.750 RESID 52 (Q): -0.664 -0.150 ----- 1.117 0.952 0.026 RESID 53 (R): -0.528 0.104 ----- -0.139 -0.227 -0.290 RESID 54 (N): 1.601 -0.271 ----- -0.321 -0.403 0.448 RESID 55 (H): -3.438 0.215 ----- -1.389 -2.030 -0.780 RESID 56 (E): 1.210 0.172 ----- 1.512 0.816 -1.360 RESID 57 (T): -0.714 -0.094 ----- 1.061 -0.568 0.004 RESID 58 (A): 3.176 -0.038 ----- 0.513 -0.552 0.576 RESID 59 (F): 1.794 0.135 ----- -1.835 -3.616 1.452 RESID 60 (Q): 0.532 0.087 ----- -0.514 -0.076 -0.122 RESID 61 (G): 1.323 ----- ----- 0.390 ----- -0.737 RESID 62 (M): 0.736 -0.330 ----- 0.843 0.858 0.281 RESID 63 (L): -2.704 0.125 ----- -0.683 0.567 -0.316 RESID 64 (R): 0.035 0.070 ----- -0.437 -0.394 0.032 RESID 65 (K): -0.945 -0.060 ----- -0.573 0.577 -0.262 RESID 66 (L): -1.141 -0.035 ----- -0.842 0.718 0.265 RESID 67 (D): 1.073 0.245 ----- -0.663 -0.581 0.124 RESID 68 (I): -2.441 -0.152 ----- -0.059 1.353 -0.177 RESID 69 (K): 0.101 0.174 ----- 0.245 0.931 1.021 RESID 70 (N): -0.645 -0.073 ----- -0.314 -0.114 -0.183 RESID 71 (E): -1.422 0.074 ----- -0.759 -0.069 -0.063 RESID 72 (D): 2.630 0.070 ----- -0.308 -0.593 0.066 RESID 73 (D): 0.507 0.113 ----- -1.295 1.411 0.175 RESID 74 (V): -3.284 0.041 ----- -0.744 -0.587 0.377 RESID 75 (K): 0.282 0.094 ----- -0.195 -0.083 -0.111 RESID 76 (S): -1.484 0.262 ----- -0.935 0.065 -0.115 RESID 77 (L): -0.146 0.209 ----- -0.945 0.051 -0.356 RESID 78 (S): 0.483 -0.139 ----- 0.618 -0.556 0.147 RESID 79 (R): -2.186 -0.124 ----- 0.365 0.192 0.070 RESID 80 (V): -4.108 0.362 ----- -2.360 0.639 0.032 RESID 81 (M): 0.091 0.003 ----- 1.171 1.204 -0.234 RESID 82 (I): -2.703 0.047 ----- -1.072 0.294 -0.122 RESID 83 (H): 1.923 -0.010 ----- -0.978 -0.334 -0.379 RESID 84 (V): -3.025 -0.121 ----- -1.156 0.943 -0.241 RESID 85 (F): 1.174 0.065 ----- 0.933 2.208 0.348 RESID 86 (S): -1.304 -0.018 ----- -0.488 -0.201 0.042 RESID 87 (D): -2.596 -0.124 ----- -1.062 0.043 0.173 RESID 88 (G): -4.687 ----- ----- -0.185 ----- -0.342 RESID 89 (V): -0.628 -0.360 ----- 1.685 -2.308 0.203 RESID 90 (T): 3.866 -0.224 ----- 0.314 -0.154 0.005 RESID 91 (N): ----- -0.197 ----- -0.940 1.971 0.973 RESID 92 (W): -6.710 0.425 ----- 0.578 1.517 0.806 RESID 93 (G): -0.927 ----- ----- 0.415 ----- 0.033 RESID 94 (R): 1.681 -0.287 ----- 0.963 0.640 0.323 RESID 95 (I): -0.850 -0.448 ----- 1.587 0.489 -0.318 RESID 96 (V): -0.958 -0.065 ----- 0.077 0.304 0.732 RESID 97 (T): 5.267 -0.369 ----- 0.774 -1.380 0.459 RESID 98 (L): -1.049 -0.261 ----- 0.406 -0.729 -0.046 RESID 99 (I): 0.225 -0.223 ----- 0.860 0.909 0.284 RESID 100 (S): 0.014 0.108 ----- 0.883 -0.441 0.189 RESID 101 (F): 2.878 -0.739 ----- 0.925 -1.240 -0.068 RESID 102 (G): -1.247 ----- ----- 1.153 ----- -0.068 RESID 103 (A): -0.055 -0.163 ----- 0.875 -0.130 0.192 RESID 104 (F): 0.607 -0.288 ----- 1.188 0.612 -0.076 RESID 105 (V): 1.372 -0.046 ----- -0.196 -0.179 0.376 RESID 106 (A): 1.029 -0.125 ----- 0.149 0.015 0.728 RESID 107 (K): -2.724 -0.086 ----- 0.504 -0.158 0.188 RESID 108 (H): 1.146 0.000 ----- 0.023 0.121 -0.054 RESID 109 (L): -1.961 -0.214 ----- -1.050 -1.938 0.095 RESID 110 (K): -0.281 -0.020 ----- -0.252 0.162 -0.521 RESID 111 (T): 1.469 -0.102 ----- 0.488 -0.585 0.424 RESID 112 (I): -2.941 0.237 ----- -0.195 -0.144 -0.390 RESID 113 (N): 1.280 0.162 ----- -0.329 -1.009 -0.079 RESID 114 (Q): 0.837 0.217 ----- -0.449 0.720 0.329 RESID 115 (E): -1.537 -0.294 ----- -0.473 -0.084 0.309 RESID 116 (S): 0.525 0.110 ----- -0.421 -0.717 0.095 RESID 117 (S): -1.590 0.299 ----- -1.110 1.091 0.131 RESID 118 (I): 0.701 -0.118 ----- 0.747 -0.935 0.249 RESID 119 (E): 0.196 0.072 ----- 0.725 -1.764 0.500 RESID 120 (P): ----- -0.087 ----- 0.468 -1.396 ----- RESID 121 (L): 0.745 -0.055 ----- 0.731 -0.667 -0.390 RESID 122 (A): 1.138 -0.179 ----- 0.028 -0.191 0.603 RESID 123 (E): 1.498 -0.078 ----- 0.476 -0.185 0.829 RESID 124 (S): -0.382 0.173 ----- -0.097 -0.072 0.288 RESID 125 (I): -1.459 -0.222 ----- 0.171 0.475 -0.115 RESID 126 (T): 0.374 -0.541 ----- 1.499 -0.960 -0.102 RESID 127 (D): -1.969 -0.179 ----- 0.553 0.827 0.314 RESID 128 (V): -2.951 -0.180 ----- 0.236 -0.145 0.041 RESID 129 (L): -0.468 -0.220 ----- 0.382 0.450 0.142 RESID 130 (V): -3.130 -0.233 ----- 0.362 0.253 0.258 RESID 131 (R): -3.635 0.137 ----- 0.417 -0.168 0.283 RESID 132 (T): -2.763 0.061 ----- 0.860 -0.080 -0.170 RESID 133 (K): -3.135 0.165 ----- -1.565 -1.167 -0.292 RESID 134 (R): -0.740 -0.158 ----- 0.311 -0.005 -0.228 RESID 135 (D): -3.583 -0.076 ----- 0.095 0.298 -0.346 RESID 136 (W): 1.808 -0.546 ----- 3.186 -0.576 0.320 RESID 137 (L): -2.302 -0.387 ----- 0.186 1.512 0.475 RESID 138 (V): 0.240 -0.235 ----- 1.269 -0.428 1.115 RESID 139 (K): 3.111 -0.192 ----- 0.272 -0.664 -0.630 RESID 140 (Q): -0.918 -0.552 ----- -0.425 -2.696 -0.785 RESID 141 (R): -5.879 -0.118 ----- 1.065 -1.749 -0.189 RESID 142 (G): -0.130 ----- ----- -1.194 ----- 0.239 RESID 143 (W): 3.416 -0.109 ----- 1.371 -0.920 1.041 RESID 144 (D): -0.400 -0.023 ----- 0.278 -0.364 0.287 RESID 145 (G): 1.453 ----- ----- -0.010 ----- -0.960 RESID 146 (F): 2.081 -1.391 ----- -0.348 -0.608 -0.727 RESID 147 (V): -1.396 -0.333 ----- 0.259 0.517 0.021 RESID 148 (E): -1.401 -0.315 ----- 0.644 0.548 0.196 RESID 149 (F): -0.174 0.147 ----- 0.314 -0.147 0.250 RESID 150 (F): 0.018 0.094 ----- 0.236 0.103 -0.375 RESID 151 (H): 5.275 -0.129 ----- 0.246 2.192 0.172 RESID 152 (V): 3.965 0.139 ----- -3.811 0.621 0.060 RESID 153 (E): 6.876 -0.272 ----- 0.564 -0.575 0.088 RESID 154 (D): 0.385 -0.296 ----- 0.495 -0.965 0.469 RESID 155 (L): 1.513 -0.051 ----- -1.208 0.898 -0.294 RESID 156 (E): -2.473 -0.139 ----- 0.628 2.322 -0.115 RESID 157 (G): 2.202 ----- ----- 1.153 ----- 0.777 RESID 158 (G): 0.479 ----- ----- 1.177 ----- 0.213 RESID 159 (H): -2.005 -0.198 ----- -0.448 0.030 -0.215 RESID 161 (H): 8.419 -0.177 ----- ----- ----- -0.168 DATA CS_STAT_INFO N RMS: 2.337 ppm Count: 155 Average Difference: 0.170 +/- 2.338 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 172 Average Difference: 0.045 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.850 ppm Count: 158 Average Difference: -0.092 +/- 0.848 ppm DATA CS_STAT_INFO CB RMS: 0.916 ppm Count: 145 Average Difference: 0.082 +/- 0.915 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 156 Average Difference: -0.088 +/- 0.435 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.333 4.333 4.238 0.095 RESID 2 (E): CA 56.183 56.183 55.872 0.311 RESID 2 (E): CB 30.150 30.150 30.005 0.145 RESID 3 (D): N 122.553 122.553 120.973 1.580 RESID 3 (D): HA 4.729 4.729 4.472 0.257 RESID 3 (D): CA 53.659 53.659 54.890 -1.231 RESID 3 (D): CB 41.319 41.319 42.527 -1.208 RESID 3 (D): H 8.437 8.437 8.348 0.089 RESID 4 (E): N 125.121 125.121 125.348 -0.227 RESID 4 (E): HA 4.235 4.235 4.039 0.196 RESID 4 (E): CA 58.915 58.915 59.541 -0.626 RESID 4 (E): CB 29.274 29.274 29.775 -0.501 RESID 4 (E): H 8.726 8.726 8.832 -0.106 RESID 5 (L): N 120.976 120.976 119.600 1.376 RESID 5 (L): HA 4.517 4.517 4.212 0.305 RESID 5 (L): CA 57.939 57.939 57.017 0.922 RESID 5 (L): CB 40.917 40.917 41.916 -0.999 RESID 5 (L): H 8.381 8.381 8.295 0.086 RESID 6 (Y): N 123.977 123.977 120.501 3.476 RESID 6 (Y): HA 3.865 3.865 4.152 -0.287 RESID 6 (Y): CA 62.721 62.721 61.875 0.846 RESID 6 (Y): CB 38.475 38.475 38.283 0.192 RESID 6 (Y): H 8.342 8.342 7.731 0.611 RESID 7 (R): N 118.301 118.301 118.159 0.142 RESID 7 (R): HA 3.828 3.828 4.018 -0.190 RESID 7 (R): CA 59.619 59.619 58.761 0.858 RESID 7 (R): CB 29.720 29.720 29.127 0.593 RESID 7 (R): H 8.452 8.452 8.773 -0.321 RESID 8 (Q): N 119.421 119.421 120.206 -0.785 RESID 8 (Q): HA 3.944 3.944 4.353 -0.409 RESID 8 (Q): CA 58.827 58.827 59.054 -0.227 RESID 8 (Q): CB 28.918 28.918 28.499 0.419 RESID 8 (Q): H 8.894 8.894 8.042 0.852 RESID 9 (S): N 113.384 113.384 116.335 -2.951 RESID 9 (S): HA 4.007 4.007 3.940 0.067 RESID 9 (S): CA 62.117 62.117 62.130 -0.013 RESID 9 (S): CB 63.544 63.544 63.149 0.395 RESID 9 (S): H 8.018 8.018 8.331 -0.313 RESID 10 (L): N 121.112 121.112 123.838 -2.726 RESID 10 (L): HA 4.130 4.130 4.272 -0.142 RESID 10 (L): CA 57.022 57.022 57.261 -0.239 RESID 10 (L): CB 41.146 41.146 41.858 -0.712 RESID 10 (L): H 8.599 8.599 8.148 0.451 RESID 11 (E): N 120.653 120.653 120.030 0.623 RESID 11 (E): HA 3.914 3.914 3.962 -0.048 RESID 11 (E): CA 59.627 59.627 59.385 0.242 RESID 11 (E): CB 29.298 29.298 29.022 0.276 RESID 11 (E): H 7.806 7.806 8.430 -0.624 RESID 12 (I): N 117.297 117.297 120.334 -3.037 RESID 12 (I): HA 3.121 3.121 3.594 -0.473 RESID 12 (I): CA 65.774 65.774 65.103 0.671 RESID 12 (I): CB 39.143 39.143 37.643 1.500 RESID 12 (I): H 7.401 7.401 7.317 0.084 RESID 13 (I): N 117.560 117.560 119.218 -1.658 RESID 13 (I): HA 3.302 3.302 3.528 -0.226 RESID 13 (I): CA 66.420 66.420 65.566 0.854 RESID 13 (I): CB 37.714 37.714 37.655 0.059 RESID 13 (I): H 8.378 8.378 7.499 0.879 RESID 14 (S): N 113.892 113.892 115.515 -1.623 RESID 14 (S): HA 3.889 3.889 4.014 -0.125 RESID 14 (S): CA 62.310 62.310 61.825 0.485 RESID 14 (S): CB 62.282 62.282 63.115 -0.833 RESID 14 (S): H 9.048 9.048 8.450 0.598 RESID 15 (R): N 118.890 118.890 121.237 -2.347 RESID 15 (R): HA 4.033 4.033 3.971 0.062 RESID 15 (R): CA 59.496 59.496 59.499 -0.003 RESID 15 (R): CB 29.727 29.727 30.100 -0.373 RESID 15 (R): H 7.655 7.655 7.600 0.055 RESID 16 (Y): N 119.757 119.757 121.317 -1.560 RESID 16 (Y): HA 4.146 4.146 4.154 -0.008 RESID 16 (Y): CA 61.265 61.265 61.968 -0.703 RESID 16 (Y): CB 38.495 38.495 38.225 0.270 RESID 16 (Y): H 8.351 8.351 7.848 0.503 RESID 17 (L): N 118.494 118.494 119.261 -0.767 RESID 17 (L): HA 3.375 3.375 3.883 -0.508 RESID 17 (L): CA 59.627 59.627 58.646 0.981 RESID 17 (L): CB 39.949 39.949 41.209 -1.260 RESID 17 (L): H 8.578 8.578 8.312 0.266 RESID 18 (R): N 115.962 115.962 119.350 -3.388 RESID 18 (R): HA 3.858 3.858 3.944 -0.086 RESID 18 (R): CA 60.233 60.233 59.097 1.136 RESID 18 (R): CB 29.993 29.993 29.404 0.589 RESID 18 (R): H 8.044 8.044 7.697 0.347 RESID 19 (E): N 120.998 120.998 119.321 1.677 RESID 19 (E): HA 4.153 4.153 3.985 0.168 RESID 19 (E): CA 58.857 58.857 59.084 -0.227 RESID 19 (E): CB 29.661 29.661 29.034 0.627 RESID 19 (E): H 8.268 8.268 8.518 -0.250 RESID 20 (Q): N 119.903 119.903 119.001 0.902 RESID 20 (Q): HA 3.715 3.715 4.032 -0.317 RESID 20 (Q): CA 58.008 58.008 58.045 -0.037 RESID 20 (Q): CB 28.666 28.666 28.191 0.475 RESID 20 (Q): H 8.193 8.193 7.993 0.200 RESID 21 (A): N 117.771 117.771 120.775 -3.004 RESID 21 (A): HA 3.985 3.985 4.025 -0.040 RESID 21 (A): CA 54.397 54.397 55.218 -0.821 RESID 21 (A): CB 20.022 20.022 18.576 1.446 RESID 21 (A): H 7.883 7.883 8.317 -0.434 RESID 22 (T): N 103.721 103.721 108.383 -4.662 RESID 22 (T): HA 4.279 4.279 4.155 0.124 RESID 22 (T): CA 62.357 62.357 63.470 -1.113 RESID 22 (T): CB 71.071 71.071 70.137 0.934 RESID 22 (T): H 8.024 8.024 7.911 0.113 RESID 23 (G): N 111.610 111.610 111.295 0.315 RESID 23 (G): CA 45.574 45.574 45.482 0.092 RESID 23 (G): H 8.155 8.155 7.865 0.290 RESID 24 (A): N 123.004 123.004 124.409 -1.405 RESID 24 (A): HA 4.526 4.526 4.661 -0.135 RESID 24 (A): CA 50.763 50.763 50.930 -0.167 RESID 24 (A): CB 20.186 20.186 20.204 -0.018 RESID 24 (A): H 7.763 7.763 7.387 0.376 RESID 25 (K): N 121.392 121.392 124.455 -3.063 RESID 25 (K): HA 4.181 4.181 4.448 -0.267 RESID 25 (K): CA 55.729 55.729 55.917 -0.188 RESID 25 (K): CB 33.175 33.175 32.398 0.777 RESID 25 (K): H 8.349 8.349 8.486 -0.137 RESID 26 (D): N 124.433 124.433 123.685 0.748 RESID 26 (D): HA 4.618 4.618 4.786 -0.168 RESID 26 (D): CA 53.735 53.735 53.645 0.090 RESID 26 (D): CB 41.402 41.402 43.722 -2.320 RESID 26 (D): H 8.803 8.803 8.634 0.169 RESID 27 (T): N 116.332 116.332 116.673 -0.341 RESID 27 (T): HA 4.249 4.249 4.358 -0.109 RESID 27 (T): CA 61.268 61.268 61.001 0.268 RESID 27 (T): CB 68.993 68.993 69.077 -0.084 RESID 27 (T): H 8.363 8.363 8.430 -0.067 RESID 28 (K): N 125.551 125.551 123.396 2.155 RESID 28 (K): HA 4.437 4.437 4.218 0.219 RESID 28 (K): CA 55.188 55.188 55.811 -0.623 RESID 28 (K): CB 31.409 31.409 32.208 -0.799 RESID 28 (K): H 8.346 8.346 7.718 0.628 RESID 29 (P): HA 4.392 4.392 4.359 0.033 RESID 29 (P): CA 63.164 63.164 63.566 -0.402 RESID 29 (P): CB 31.904 31.904 30.367 1.537 RESID 30 (M): N 121.136 121.136 117.246 3.890 RESID 30 (M): HA 4.381 4.381 3.944 0.437 RESID 30 (M): CA 55.229 55.229 57.985 -2.756 RESID 30 (M): CB 33.819 33.819 31.024 2.795 RESID 30 (M): H 8.585 8.585 8.704 -0.119 RESID 31 (G): N 109.849 109.849 102.080 7.769 RESID 31 (G): CA 44.983 44.983 45.307 -0.324 RESID 31 (G): H 8.930 8.930 8.365 0.565 RESID 32 (R): N 121.001 121.001 120.743 0.258 RESID 32 (R): HA 4.239 4.239 4.631 -0.392 RESID 32 (R): CA 56.755 56.755 56.143 0.612 RESID 32 (R): CB 30.110 30.110 32.360 -2.250 RESID 32 (R): H 8.447 8.447 8.785 -0.338 RESID 33 (S): N 119.991 119.991 116.303 3.688 RESID 33 (S): HA 4.386 4.386 4.572 -0.186 RESID 33 (S): CA 58.502 58.502 58.628 -0.126 RESID 33 (S): CB 62.609 62.609 64.427 -1.818 RESID 33 (S): H 8.667 8.667 8.314 0.353 RESID 34 (G): N 108.582 108.582 108.543 0.039 RESID 34 (G): CA 46.637 46.637 45.207 1.430 RESID 34 (G): H 8.216 8.216 8.166 0.050 RESID 35 (A): N 123.445 123.445 125.205 -1.760 RESID 35 (A): HA 4.193 4.193 4.013 0.180 RESID 35 (A): CA 54.770 54.770 55.597 -0.827 RESID 35 (A): CB 18.437 18.437 18.143 0.294 RESID 35 (A): H 8.506 8.506 8.490 0.016 RESID 36 (T): N 115.716 115.716 114.060 1.656 RESID 36 (T): HA 3.919 3.919 4.074 -0.155 RESID 36 (T): CA 67.249 67.249 66.304 0.945 RESID 36 (T): CB 68.225 68.225 68.686 -0.461 RESID 36 (T): H 8.262 8.262 8.339 -0.077 RESID 37 (S): N 117.911 117.911 117.814 0.097 RESID 37 (S): HA 3.869 3.869 4.003 -0.134 RESID 37 (S): CA 62.333 62.333 62.056 0.277 RESID 37 (S): CB 62.333 62.333 62.865 -0.532 RESID 37 (S): H 8.389 8.389 8.241 0.148 RESID 38 (R): N 120.924 120.924 122.381 -1.457 RESID 38 (R): HA 3.901 3.901 4.079 -0.178 RESID 38 (R): CA 59.923 59.923 59.332 0.591 RESID 38 (R): CB 29.759 29.759 30.493 -0.734 RESID 38 (R): H 8.278 8.278 8.461 -0.183 RESID 39 (K): N 119.172 119.172 118.843 0.329 RESID 39 (K): HA 4.151 4.151 4.184 -0.033 RESID 39 (K): CA 59.086 59.086 59.546 -0.460 RESID 39 (K): CB 32.807 32.807 31.847 0.960 RESID 39 (K): H 7.930 7.930 8.347 -0.417 RESID 40 (A): N 125.586 125.586 123.440 2.146 RESID 40 (A): HA 4.175 4.175 4.353 -0.178 RESID 40 (A): CA 55.633 55.633 54.988 0.645 RESID 40 (A): CB 18.675 18.675 18.512 0.163 RESID 40 (A): H 9.192 9.192 7.778 1.414 RESID 41 (L): N 120.080 120.080 120.111 -0.031 RESID 41 (L): HA 3.930 3.930 4.034 -0.104 RESID 41 (L): CA 58.169 58.169 58.079 0.090 RESID 41 (L): CB 41.683 41.683 41.855 -0.172 RESID 41 (L): H 8.209 8.209 7.869 0.340 RESID 42 (E): N 117.875 117.875 117.771 0.104 RESID 42 (E): HA 3.977 3.977 4.078 -0.101 RESID 42 (E): CA 59.335 59.335 59.473 -0.138 RESID 42 (E): CB 29.176 29.176 29.130 0.046 RESID 42 (E): H 8.197 8.197 8.698 -0.501 RESID 43 (T): N 116.912 116.912 117.560 -0.648 RESID 43 (T): HA 3.793 3.793 4.103 -0.310 RESID 43 (T): CA 67.517 67.517 67.037 0.480 RESID 43 (T): CB 68.089 68.089 68.506 -0.417 RESID 43 (T): H 8.183 8.183 7.848 0.335 RESID 44 (L): N 123.099 123.099 121.371 1.728 RESID 44 (L): HA 3.699 3.699 4.054 -0.355 RESID 44 (L): CA 58.261 58.261 58.325 -0.064 RESID 44 (L): CB 40.988 40.988 41.475 -0.487 RESID 44 (L): H 8.509 8.509 8.860 -0.351 RESID 45 (R): N 116.885 116.885 117.486 -0.601 RESID 45 (R): HA 4.125 4.125 4.489 -0.364 RESID 45 (R): CA 59.617 59.617 58.502 1.115 RESID 45 (R): CB 30.423 30.423 29.758 0.665 RESID 45 (R): H 8.398 8.398 7.820 0.578 RESID 46 (R): N 117.297 117.297 121.303 -4.006 RESID 46 (R): HA 4.229 4.229 4.106 0.123 RESID 46 (R): CA 58.427 58.427 59.260 -0.833 RESID 46 (R): CB 30.408 30.408 30.351 0.058 RESID 46 (R): H 7.421 7.421 8.165 -0.744 RESID 47 (V): N 114.304 114.304 112.790 1.514 RESID 47 (V): HA 4.094 4.094 4.238 -0.144 RESID 47 (V): CA 63.242 63.242 64.314 -1.072 RESID 47 (V): CB 32.378 32.378 31.922 0.456 RESID 47 (V): H 8.515 8.515 8.244 0.271 RESID 48 (G): N 110.132 110.132 109.281 0.851 RESID 48 (G): CA 46.588 46.588 47.470 -0.882 RESID 48 (G): H 8.890 8.890 8.432 0.458 RESID 49 (D): N 121.292 121.292 122.407 -1.115 RESID 49 (D): HA 4.456 4.456 4.423 0.033 RESID 49 (D): CA 57.787 57.787 57.502 0.285 RESID 49 (D): CB 40.912 40.912 40.545 0.367 RESID 49 (D): H 7.392 7.392 8.130 -0.738 RESID 50 (G): N 106.682 106.682 107.975 -1.293 RESID 50 (G): CA 46.932 46.932 46.696 0.236 RESID 50 (G): H 8.132 8.132 7.810 0.322 RESID 51 (V): N 121.747 121.747 122.710 -0.963 RESID 51 (V): HA 3.944 3.944 3.404 0.540 RESID 51 (V): CA 66.355 66.355 66.347 0.008 RESID 51 (V): CB 31.594 31.594 31.358 0.235 RESID 51 (V): H 7.476 7.476 8.113 -0.637 RESID 52 (Q): N 118.494 118.494 117.174 1.320 RESID 52 (Q): HA 3.913 3.913 4.004 -0.091 RESID 52 (Q): CA 60.391 60.391 58.825 1.566 RESID 52 (Q): CB 29.682 29.682 28.639 1.043 RESID 52 (Q): H 8.439 8.439 8.286 0.153 RESID 53 (R): N 116.807 116.807 119.603 -2.796 RESID 53 (R): HA 4.163 4.163 4.043 0.120 RESID 53 (R): CA 59.086 59.086 59.368 -0.283 RESID 53 (R): CB 30.009 30.009 30.143 -0.134 RESID 53 (R): H 7.873 7.873 7.642 0.231 RESID 54 (N): N 116.356 116.356 115.091 1.265 RESID 54 (N): HA 4.448 4.448 4.511 -0.063 RESID 54 (N): CA 54.694 54.694 55.462 -0.768 RESID 54 (N): CB 38.302 38.302 38.272 0.030 RESID 54 (N): H 8.123 8.123 7.728 0.395 RESID 55 (H): N 114.809 114.809 118.364 -3.555 RESID 55 (H): HA 4.504 4.504 4.042 0.462 RESID 55 (H): CA 55.949 55.949 57.096 -1.147 RESID 55 (H): CB 28.341 28.341 29.792 -1.451 RESID 55 (H): H 7.558 7.558 8.388 -0.830 RESID 56 (E): N 121.943 121.943 120.678 1.265 RESID 56 (E): HA 3.640 3.640 3.391 0.249 RESID 56 (E): CA 61.360 61.360 59.728 1.631 RESID 56 (E): CB 30.006 30.006 29.331 0.675 RESID 56 (E): H 7.071 7.071 7.865 -0.794 RESID 57 (T): N 112.827 112.827 113.818 -0.991 RESID 57 (T): HA 3.984 3.984 4.003 -0.019 RESID 57 (T): CA 66.247 66.247 66.034 0.214 RESID 57 (T): CB 68.002 68.002 68.536 -0.534 RESID 57 (T): H 8.324 8.324 7.910 0.414 RESID 58 (A): N 126.520 126.520 123.202 3.318 RESID 58 (A): HA 4.147 4.147 4.122 0.025 RESID 58 (A): CA 54.707 54.707 54.528 0.179 RESID 58 (A): CB 17.734 17.734 17.956 -0.222 RESID 58 (A): H 7.910 7.910 7.155 0.755 RESID 59 (F): N 119.326 119.326 117.907 1.419 RESID 59 (F): HA 4.518 4.518 4.194 0.324 RESID 59 (F): CA 56.946 56.946 58.691 -1.745 RESID 59 (F): CB 34.583 34.583 37.695 -3.112 RESID 59 (F): H 9.017 9.017 8.139 0.878 RESID 60 (Q): N 119.670 119.670 118.640 1.030 RESID 60 (Q): HA 4.232 4.232 4.082 0.150 RESID 60 (Q): CA 59.359 59.359 59.575 -0.216 RESID 60 (Q): CB 28.009 28.009 27.990 0.019 RESID 60 (Q): H 8.678 8.678 8.868 -0.190 RESID 61 (G): N 106.140 106.140 105.615 0.525 RESID 61 (G): CA 47.085 47.085 47.047 0.038 RESID 61 (G): H 7.975 7.975 7.934 0.041 RESID 62 (M): N 120.973 120.973 120.583 0.390 RESID 62 (M): HA 4.080 4.080 4.289 -0.209 RESID 62 (M): CA 58.752 58.752 58.464 0.288 RESID 62 (M): CB 33.824 33.824 32.760 1.064 RESID 62 (M): H 8.007 8.007 7.578 0.429 RESID 63 (L): N 119.043 119.043 120.586 -1.543 RESID 63 (L): HA 4.139 4.139 3.954 0.185 RESID 63 (L): CA 57.645 57.645 58.304 -0.659 RESID 63 (L): CB 42.173 42.173 40.695 1.478 RESID 63 (L): H 8.394 8.394 8.714 -0.320 RESID 64 (R): N 117.294 117.294 118.415 -1.121 RESID 64 (R): HA 4.090 4.090 4.011 0.079 RESID 64 (R): CA 58.551 58.551 58.977 -0.426 RESID 64 (R): CB 29.772 29.772 30.058 -0.287 RESID 64 (R): H 7.912 7.912 8.236 -0.324 RESID 65 (K): N 116.840 116.840 117.999 -1.159 RESID 65 (K): HA 4.165 4.165 4.236 -0.071 RESID 65 (K): CA 57.175 57.175 57.492 -0.317 RESID 65 (K): CB 32.299 32.299 32.721 -0.422 RESID 65 (K): H 7.506 7.506 7.606 -0.100 RESID 66 (L): N 119.257 119.257 119.657 -0.400 RESID 66 (L): HA 4.232 4.232 4.176 0.056 RESID 66 (L): CA 55.442 55.442 56.858 -1.416 RESID 66 (L): CB 43.042 43.042 42.474 0.568 RESID 66 (L): H 7.736 7.736 8.160 -0.424 RESID 67 (D): N 119.743 119.743 118.360 1.383 RESID 67 (D): HA 4.457 4.457 4.412 0.045 RESID 67 (D): CA 53.850 53.850 54.529 -0.679 RESID 67 (D): CB 40.195 40.195 40.672 -0.477 RESID 67 (D): H 8.068 8.068 7.947 0.121 RESID 68 (I): N 120.055 120.055 121.455 -1.400 RESID 68 (I): HA 3.870 3.870 4.021 -0.151 RESID 68 (I): CA 61.524 61.524 62.025 -0.501 RESID 68 (I): CB 37.986 37.986 36.752 1.234 RESID 68 (I): H 8.275 8.275 8.568 -0.293 RESID 69 (K): N 126.186 126.186 127.550 -1.364 RESID 69 (K): HA 4.481 4.481 4.417 0.064 RESID 69 (K): CA 56.304 56.304 55.808 0.496 RESID 69 (K): CB 34.136 34.136 33.410 0.726 RESID 69 (K): H 9.722 9.722 8.992 0.730 RESID 70 (N): N 115.056 115.056 115.851 -0.795 RESID 70 (N): HA 4.700 4.700 4.784 -0.084 RESID 70 (N): CA 51.977 51.977 51.948 0.029 RESID 70 (N): CB 39.474 39.474 39.894 -0.420 RESID 70 (N): H 7.959 7.959 8.271 -0.312 RESID 71 (E): N 118.214 118.214 119.567 -1.353 RESID 71 (E): HA 3.967 3.967 3.909 0.058 RESID 71 (E): CA 59.354 59.354 59.877 -0.523 RESID 71 (E): CB 29.520 29.520 29.576 -0.056 RESID 71 (E): H 8.831 8.831 8.919 -0.088 RESID 72 (D): N 120.319 120.319 118.472 1.847 RESID 72 (D): HA 4.422 4.422 4.333 0.089 RESID 72 (D): CA 57.036 57.036 57.446 -0.410 RESID 72 (D): CB 39.945 39.945 40.638 -0.693 RESID 72 (D): H 8.167 8.167 8.146 0.021 RESID 73 (D): N 119.793 119.793 119.155 0.638 RESID 73 (D): HA 4.521 4.521 4.396 0.125 RESID 73 (D): CA 56.337 56.337 57.550 -1.213 RESID 73 (D): CB 41.927 41.927 40.555 1.372 RESID 73 (D): H 8.153 8.153 7.952 0.201 RESID 74 (V): N 117.572 117.572 120.022 -2.450 RESID 74 (V): HA 3.714 3.714 3.635 0.079 RESID 74 (V): CA 65.498 65.498 66.325 -0.827 RESID 74 (V): CB 31.077 31.077 31.563 -0.486 RESID 74 (V): H 7.629 7.629 7.376 0.253 RESID 75 (K): N 119.403 119.403 118.887 0.516 RESID 75 (K): HA 4.154 4.154 3.972 0.182 RESID 75 (K): CA 59.034 59.034 59.679 -0.645 RESID 75 (K): CB 31.909 31.909 32.086 -0.177 RESID 75 (K): H 7.961 7.961 7.813 0.148 RESID 76 (S): N 114.355 114.355 116.264 -1.909 RESID 76 (S): HA 4.453 4.453 4.260 0.193 RESID 76 (S): CA 60.061 60.061 61.173 -1.112 RESID 76 (S): CB 63.023 63.023 63.045 -0.022 RESID 76 (S): H 7.919 7.919 8.074 -0.155 RESID 77 (L): N 121.954 121.954 122.052 -0.098 RESID 77 (L): HA 4.230 4.230 4.036 0.194 RESID 77 (L): CA 56.764 56.764 57.813 -1.049 RESID 77 (L): CB 41.695 41.695 41.614 0.081 RESID 77 (L): H 7.883 7.883 8.414 -0.531 RESID 78 (S): N 115.268 115.268 113.967 1.301 RESID 78 (S): HA 3.962 3.962 4.014 -0.052 RESID 78 (S): CA 62.337 62.337 61.735 0.602 RESID 78 (S): CB 62.218 62.218 62.967 -0.749 RESID 78 (S): H 8.185 8.185 8.058 0.127 RESID 79 (R): N 119.021 119.021 120.031 -1.010 RESID 79 (R): HA 4.090 4.090 4.123 -0.033 RESID 79 (R): CA 58.849 58.849 58.399 0.450 RESID 79 (R): CB 29.930 29.930 29.705 0.225 RESID 79 (R): H 7.684 7.684 7.467 0.217 RESID 80 (V): N 116.979 116.979 121.432 -4.453 RESID 80 (V): HA 3.953 3.953 3.901 0.052 RESID 80 (V): CA 64.228 64.228 66.316 -2.088 RESID 80 (V): CB 32.210 32.210 31.709 0.501 RESID 80 (V): H 7.479 7.479 7.495 -0.016 RESID 81 (M): N 117.822 117.822 118.477 -0.655 RESID 81 (M): HA 4.053 4.053 4.103 -0.050 RESID 81 (M): CA 58.322 58.322 57.466 0.856 RESID 81 (M): CB 32.555 32.555 31.286 1.269 RESID 81 (M): H 8.104 8.104 8.330 -0.226 RESID 82 (I): N 116.348 116.348 119.280 -2.932 RESID 82 (I): HA 3.815 3.815 3.684 0.131 RESID 82 (I): CA 63.653 63.653 64.840 -1.187 RESID 82 (I): CB 37.879 37.879 37.373 0.506 RESID 82 (I): H 7.789 7.789 7.770 0.019 RESID 83 (H): N 118.994 118.994 117.527 1.467 RESID 83 (H): HA 4.409 4.409 4.335 0.074 RESID 83 (H): CA 58.245 58.245 59.663 -1.418 RESID 83 (H): CB 29.735 29.735 29.536 0.199 RESID 83 (H): H 7.543 7.543 7.443 0.100 RESID 84 (V): N 117.112 117.112 120.242 -3.130 RESID 84 (V): HA 3.631 3.631 3.571 0.060 RESID 84 (V): CA 64.628 64.628 66.184 -1.556 RESID 84 (V): CB 31.904 31.904 31.405 0.499 RESID 84 (V): H 7.713 7.713 7.870 -0.157 RESID 85 (F): N 115.531 115.531 114.136 1.395 RESID 85 (F): HA 4.733 4.733 4.467 0.266 RESID 85 (F): CA 57.326 57.326 58.164 -0.838 RESID 85 (F): CB 39.507 39.507 38.167 1.339 RESID 85 (F): H 7.743 7.743 7.423 0.320 RESID 86 (S): N 114.812 114.812 114.235 0.577 RESID 86 (S): HA 4.275 4.275 4.360 -0.085 RESID 86 (S): CA 59.832 59.832 58.964 0.868 RESID 86 (S): CB 63.482 63.482 63.347 0.135 RESID 86 (S): H 7.634 7.634 7.788 -0.154 RESID 87 (D): N 120.986 120.986 120.853 0.133 RESID 87 (D): HA 4.491 4.491 4.408 0.083 RESID 87 (D): CA 54.032 54.032 56.079 -2.047 RESID 87 (D): CB 40.411 40.411 41.230 -0.819 RESID 87 (D): H 8.043 8.043 7.544 0.499 RESID 88 (G): N 108.171 108.171 107.200 0.971 RESID 88 (G): CA 44.981 44.981 44.815 0.166 RESID 88 (G): H 8.163 8.163 8.417 -0.254 RESID 89 (V): N 121.716 121.716 123.062 -1.346 RESID 89 (V): HA 3.879 3.879 4.150 -0.271 RESID 89 (V): CA 62.471 62.471 61.221 1.250 RESID 89 (V): CB 32.418 32.418 29.828 2.591 RESID 89 (V): H 7.886 7.886 8.086 -0.200 RESID 90 (T): N 121.669 121.669 123.736 -2.067 RESID 90 (T): HA 3.657 3.657 4.080 -0.423 RESID 90 (T): CA 62.473 62.473 63.303 -0.830 RESID 90 (T): CB 68.528 68.528 67.951 0.577 RESID 90 (T): H 8.201 8.201 8.050 0.151 RESID 91 (N): HA 4.162 4.162 4.210 -0.048 RESID 91 (N): CA 51.748 51.748 51.404 0.344 RESID 91 (N): CB 39.645 39.645 39.874 -0.229 RESID 91 (N): H 8.826 8.826 7.925 0.901 RESID 92 (W): N 118.437 118.437 121.182 -2.745 RESID 92 (W): HA 4.739 4.739 4.405 0.334 RESID 92 (W): CA 60.233 60.233 59.248 0.985 RESID 92 (W): CB 30.167 30.167 29.045 1.122 RESID 92 (W): H 8.942 8.942 8.084 0.858 RESID 93 (G): N 108.154 108.154 107.925 0.229 RESID 93 (G): CA 47.544 47.544 46.819 0.725 RESID 93 (G): H 8.697 8.697 8.527 0.170 RESID 94 (R): N 122.547 122.547 121.327 1.220 RESID 94 (R): HA 4.072 4.072 4.244 -0.172 RESID 94 (R): CA 58.556 58.556 57.528 1.028 RESID 94 (R): CB 30.201 30.201 29.635 0.566 RESID 94 (R): H 8.353 8.353 7.764 0.589 RESID 95 (I): N 120.130 120.130 120.332 -0.202 RESID 95 (I): HA 3.708 3.708 3.888 -0.180 RESID 95 (I): CA 65.511 65.511 64.039 1.472 RESID 95 (I): CB 37.486 37.486 36.579 0.907 RESID 95 (I): H 7.545 7.545 7.426 0.119 RESID 96 (V): N 119.403 119.403 119.817 -0.414 RESID 96 (V): HA 3.723 3.723 3.495 0.228 RESID 96 (V): CA 67.249 67.249 67.279 -0.030 RESID 96 (V): CB 31.001 31.001 31.054 -0.053 RESID 96 (V): H 8.990 8.990 7.750 1.240 RESID 97 (T): N 122.016 122.016 117.544 4.472 RESID 97 (T): HA 3.784 3.784 4.188 -0.404 RESID 97 (T): CA 68.159 68.159 66.597 1.562 RESID 97 (T): CB 67.212 67.212 68.714 -1.502 RESID 97 (T): H 8.605 8.605 7.672 0.933 RESID 98 (L): N 122.476 122.476 123.389 -0.913 RESID 98 (L): HA 3.805 3.805 4.046 -0.241 RESID 98 (L): CA 58.818 58.818 58.111 0.707 RESID 98 (L): CB 41.158 41.158 41.758 -0.600 RESID 98 (L): H 7.769 7.769 8.094 -0.325 RESID 99 (I): N 117.997 117.997 118.079 -0.082 RESID 99 (I): HA 3.509 3.509 3.633 -0.124 RESID 99 (I): CA 66.261 66.261 65.748 0.513 RESID 99 (I): CB 38.350 38.350 37.391 0.959 RESID 99 (I): H 8.175 8.175 8.268 -0.093 RESID 100 (S): N 116.934 116.934 117.170 -0.236 RESID 100 (S): HA 4.447 4.447 4.366 0.081 RESID 100 (S): CA 63.290 63.290 62.156 1.134 RESID 100 (S): CB 62.867 62.867 62.903 -0.036 RESID 100 (S): H 8.989 8.989 8.627 0.362 RESID 101 (F): N 124.640 124.640 124.659 -0.019 RESID 101 (F): HA 3.420 3.420 3.846 -0.426 RESID 101 (F): CA 60.499 60.499 60.167 0.332 RESID 101 (F): CB 37.333 37.333 38.344 -1.011 RESID 101 (F): H 8.513 8.513 8.164 0.349 RESID 102 (G): N 106.116 106.116 106.957 -0.841 RESID 102 (G): CA 48.166 48.166 47.055 1.111 RESID 102 (G): H 8.111 8.111 8.200 -0.089 RESID 103 (A): N 124.560 124.560 124.537 0.023 RESID 103 (A): HA 3.780 3.780 4.033 -0.253 RESID 103 (A): CA 55.646 55.646 54.730 0.916 RESID 103 (A): CB 18.476 18.476 18.823 -0.347 RESID 103 (A): H 8.437 8.437 8.169 0.268 RESID 104 (F): N 120.981 120.981 120.376 0.605 RESID 104 (F): HA 3.989 3.989 4.234 -0.245 RESID 104 (F): CA 62.258 62.258 61.625 0.633 RESID 104 (F): CB 39.949 39.949 39.610 0.339 RESID 104 (F): H 8.213 8.213 8.445 -0.232 RESID 105 (V): N 120.473 120.473 119.243 1.230 RESID 105 (V): HA 3.236 3.236 3.470 -0.234 RESID 105 (V): CA 66.348 66.348 66.686 -0.339 RESID 105 (V): CB 30.720 30.720 31.002 -0.282 RESID 105 (V): H 8.513 8.513 8.230 0.283 RESID 106 (A): N 123.948 123.948 123.037 0.911 RESID 106 (A): HA 3.660 3.660 3.803 -0.143 RESID 106 (A): CA 55.607 55.607 55.517 0.090 RESID 106 (A): CB 18.003 18.003 18.009 -0.006 RESID 106 (A): H 8.807 8.807 7.888 0.919 RESID 107 (K): N 115.836 115.836 118.397 -2.561 RESID 107 (K): HA 3.733 3.733 3.839 -0.106 RESID 107 (K): CA 60.462 60.462 59.884 0.578 RESID 107 (K): CB 31.907 31.907 32.134 -0.227 RESID 107 (K): H 7.934 7.934 7.658 0.276 RESID 108 (H): N 120.459 120.459 119.045 1.414 RESID 108 (H): HA 4.212 4.212 4.253 -0.041 RESID 108 (H): CA 59.623 59.623 59.336 0.287 RESID 108 (H): CB 29.838 29.838 29.647 0.191 RESID 108 (H): H 7.254 7.254 7.331 -0.077 RESID 109 (L): N 118.336 118.336 120.279 -1.943 RESID 109 (L): HA 3.640 3.640 3.827 -0.187 RESID 109 (L): CA 56.945 56.945 57.982 -1.037 RESID 109 (L): CB 39.709 39.709 41.653 -1.944 RESID 109 (L): H 8.709 8.709 8.564 0.145 RESID 110 (K): N 118.036 118.036 119.000 -0.964 RESID 110 (K): HA 3.944 3.944 3.910 0.034 RESID 110 (K): CA 58.967 58.967 59.629 -0.662 RESID 110 (K): CB 32.220 32.220 32.218 0.002 RESID 110 (K): H 7.752 7.752 8.172 -0.420 RESID 111 (T): N 115.985 115.985 116.116 -0.131 RESID 111 (T): HA 3.990 3.990 4.006 -0.016 RESID 111 (T): CA 65.921 65.921 66.048 -0.127 RESID 111 (T): CB 68.611 68.611 68.793 -0.182 RESID 111 (T): H 7.832 7.832 7.711 0.121 RESID 112 (I): N 112.606 112.606 114.477 -1.871 RESID 112 (I): HA 4.454 4.454 4.346 0.108 RESID 112 (I): CA 60.922 60.922 60.833 0.089 RESID 112 (I): CB 36.813 36.813 37.060 -0.247 RESID 112 (I): H 7.262 7.262 7.317 -0.055 RESID 113 (N): N 116.297 116.297 115.204 1.093 RESID 113 (N): HA 4.576 4.576 4.365 0.211 RESID 113 (N): CA 54.653 54.653 55.263 -0.610 RESID 113 (N): CB 36.497 36.497 37.230 -0.733 RESID 113 (N): H 7.816 7.816 7.787 0.029 RESID 114 (Q): N 117.958 117.958 117.277 0.681 RESID 114 (Q): HA 4.739 4.739 4.392 0.347 RESID 114 (Q): CA 54.079 54.079 54.870 -0.791 RESID 114 (Q): CB 28.840 28.840 26.743 2.097 RESID 114 (Q): H 8.522 8.522 8.356 0.166 RESID 115 (E): N 120.597 120.597 121.174 -0.577 RESID 115 (E): HA 3.646 3.646 3.956 -0.310 RESID 115 (E): CA 59.569 59.569 59.537 0.032 RESID 115 (E): CB 29.061 29.061 29.223 -0.162 RESID 115 (E): H 8.881 8.881 7.656 1.225 RESID 116 (S): N 115.352 115.352 115.470 -0.118 RESID 116 (S): HA 4.250 4.250 4.161 0.089 RESID 116 (S): CA 60.593 60.593 60.828 -0.235 RESID 116 (S): CB 62.231 62.231 63.022 -0.791 RESID 116 (S): H 8.702 8.702 8.482 0.220 RESID 117 (S): N 116.944 116.944 118.358 -1.414 RESID 117 (S): HA 4.461 4.461 4.234 0.227 RESID 117 (S): CA 60.219 60.219 61.050 -0.831 RESID 117 (S): CB 64.116 64.116 63.136 0.980 RESID 117 (S): H 7.963 7.963 7.854 0.109 RESID 118 (I): N 122.505 122.505 121.700 0.805 RESID 118 (I): HA 3.419 3.419 3.568 -0.149 RESID 118 (I): CA 66.227 66.227 65.481 0.746 RESID 118 (I): CB 36.723 36.723 37.659 -0.936 RESID 118 (I): H 7.945 7.945 7.718 0.227 RESID 119 (E): N 119.604 119.604 119.413 0.191 RESID 119 (E): HA 4.244 4.244 4.147 0.097 RESID 119 (E): CA 61.540 61.540 61.118 0.422 RESID 119 (E): CB 26.092 26.092 27.735 -1.643 RESID 119 (E): H 8.244 8.244 7.872 0.372 RESID 120 (P): HA 4.446 4.446 4.549 -0.103 RESID 120 (P): CA 65.583 65.583 65.179 0.404 RESID 120 (P): CB 30.167 30.167 31.642 -1.475 RESID 121 (L): N 120.974 120.974 120.426 0.548 RESID 121 (L): HA 3.990 3.990 4.080 -0.090 RESID 121 (L): CA 58.436 58.436 57.541 0.895 RESID 121 (L): CB 40.988 40.988 41.801 -0.813 RESID 121 (L): H 7.587 7.587 8.188 -0.601 RESID 122 (A): N 121.982 121.982 120.848 1.134 RESID 122 (A): HA 3.743 3.743 3.913 -0.170 RESID 122 (A): CA 55.233 55.233 55.217 0.016 RESID 122 (A): CB 17.687 17.687 18.183 -0.496 RESID 122 (A): H 8.593 8.593 8.290 0.303 RESID 123 (E): N 120.516 120.516 117.859 2.657 RESID 123 (E): HA 3.862 3.862 4.023 -0.161 RESID 123 (E): CA 59.995 59.995 59.285 0.710 RESID 123 (E): CB 29.298 29.298 29.753 -0.455 RESID 123 (E): H 8.568 8.568 7.804 0.764 RESID 124 (S): N 116.054 116.054 116.064 -0.010 RESID 124 (S): HA 4.367 4.367 4.282 0.085 RESID 124 (S): CA 62.240 62.240 62.207 0.033 RESID 124 (S): CB 63.074 63.074 62.825 0.249 RESID 124 (S): H 8.282 8.282 8.123 0.159 RESID 125 (I): N 120.575 120.575 123.097 -2.522 RESID 125 (I): HA 3.627 3.627 3.816 -0.189 RESID 125 (I): CA 64.655 64.655 64.169 0.486 RESID 125 (I): CB 37.413 37.413 36.632 0.781 RESID 125 (I): H 8.343 8.343 8.051 0.292 RESID 126 (T): N 116.459 116.459 115.676 0.783 RESID 126 (T): HA 3.482 3.482 3.950 -0.468 RESID 126 (T): CA 68.679 68.679 67.180 1.498 RESID 126 (T): CB 67.075 67.075 68.009 -0.934 RESID 126 (T): H 8.056 8.056 7.641 0.415 RESID 127 (D): N 120.236 120.236 122.363 -2.127 RESID 127 (D): HA 4.481 4.481 4.693 -0.212 RESID 127 (D): CA 58.322 58.322 57.844 0.478 RESID 127 (D): CB 41.822 41.822 41.078 0.744 RESID 127 (D): H 8.813 8.813 8.139 0.674 RESID 128 (V): N 116.904 116.904 119.325 -2.421 RESID 128 (V): HA 3.677 3.677 3.702 -0.025 RESID 128 (V): CA 66.346 66.346 66.488 -0.142 RESID 128 (V): CB 31.351 31.351 31.990 -0.639 RESID 128 (V): H 7.949 7.949 8.135 -0.186 RESID 129 (L): N 121.043 121.043 121.041 0.002 RESID 129 (L): HA 3.819 3.819 3.915 -0.096 RESID 129 (L): CA 58.742 58.742 58.260 0.482 RESID 129 (L): CB 42.370 42.370 41.868 0.502 RESID 129 (L): H 8.198 8.198 7.700 0.498 RESID 130 (V): N 114.370 114.370 116.681 -2.311 RESID 130 (V): HA 3.525 3.525 3.765 -0.240 RESID 130 (V): CA 66.004 66.004 65.496 0.508 RESID 130 (V): CB 31.320 31.320 30.891 0.429 RESID 130 (V): H 8.858 8.858 8.438 0.420 RESID 131 (R): N 115.890 115.890 120.264 -4.374 RESID 131 (R): HA 4.284 4.284 4.153 0.131 RESID 131 (R): CA 59.255 59.255 59.104 0.151 RESID 131 (R): CB 30.009 30.009 30.243 -0.234 RESID 131 (R): H 8.619 8.619 8.203 0.416 RESID 132 (T): N 106.654 106.654 109.951 -3.297 RESID 132 (T): HA 4.464 4.464 4.388 0.076 RESID 132 (T): CA 64.081 64.081 63.670 0.411 RESID 132 (T): CB 69.870 69.870 69.937 -0.067 RESID 132 (T): H 7.530 7.530 7.618 -0.088 RESID 133 (K): N 117.426 117.426 120.642 -3.216 RESID 133 (K): HA 5.029 5.029 4.836 0.193 RESID 133 (K): CA 53.009 53.009 54.713 -1.704 RESID 133 (K): CB 31.044 31.044 31.943 -0.899 RESID 133 (K): H 7.691 7.691 8.149 -0.458 RESID 134 (R): N 120.904 120.904 121.615 -0.711 RESID 134 (R): HA 3.679 3.679 3.894 -0.215 RESID 134 (R): CA 61.456 61.456 61.036 0.420 RESID 134 (R): CB 30.261 30.261 30.201 0.060 RESID 134 (R): H 7.341 7.341 7.857 -0.516 RESID 135 (D): N 114.262 114.262 118.335 -4.073 RESID 135 (D): HA 4.238 4.238 4.348 -0.110 RESID 135 (D): CA 57.595 57.595 57.671 -0.076 RESID 135 (D): CB 39.961 39.961 39.999 -0.038 RESID 135 (D): H 8.386 8.386 8.807 -0.421 RESID 136 (W): N 121.564 121.564 119.156 2.408 RESID 136 (W): HA 3.858 3.858 4.389 -0.531 RESID 136 (W): CA 62.373 62.373 60.219 2.154 RESID 136 (W): CB 28.807 28.807 29.333 -0.526 RESID 136 (W): H 7.844 7.844 7.918 -0.074 RESID 137 (L): N 117.395 117.395 119.544 -2.149 RESID 137 (L): HA 3.461 3.461 3.840 -0.379 RESID 137 (L): CA 58.325 58.325 58.123 0.202 RESID 137 (L): CB 42.979 42.979 41.537 1.442 RESID 137 (L): H 8.623 8.623 8.397 0.226 RESID 138 (V): N 118.341 118.341 118.246 0.095 RESID 138 (V): HA 3.586 3.586 3.822 -0.236 RESID 138 (V): CA 66.501 66.501 65.527 0.974 RESID 138 (V): CB 31.588 31.588 32.099 -0.511 RESID 138 (V): H 8.631 8.631 7.699 0.932 RESID 139 (K): N 122.096 122.096 119.744 2.352 RESID 139 (K): HA 3.941 3.941 4.135 -0.194 RESID 139 (K): CA 58.925 58.925 58.464 0.461 RESID 139 (K): CB 31.752 31.752 32.296 -0.544 RESID 139 (K): H 7.695 7.695 8.314 -0.619 RESID 140 (Q): N 115.416 115.416 115.659 -0.243 RESID 140 (Q): HA 3.970 3.970 4.414 -0.444 RESID 140 (Q): CA 54.309 54.309 55.399 -1.090 RESID 140 (Q): CB 27.174 27.174 29.691 -2.517 RESID 140 (Q): H 7.344 7.344 7.900 -0.556 RESID 141 (R): N 110.160 110.160 116.842 -6.682 RESID 141 (R): HA 3.899 3.899 4.082 -0.183 RESID 141 (R): CA 57.400 57.400 56.395 1.005 RESID 141 (R): CB 25.640 25.640 27.578 -1.938 RESID 141 (R): H 7.677 7.677 7.470 0.207 RESID 142 (G): N 107.741 107.741 109.251 -1.510 RESID 142 (G): CA 45.633 45.633 45.927 -0.294 RESID 142 (G): H 8.931 8.931 8.372 0.559 RESID 143 (W): N 123.871 123.871 120.586 3.285 RESID 143 (W): HA 4.273 4.273 4.381 -0.108 RESID 143 (W): CA 59.317 59.317 60.231 -0.914 RESID 143 (W): CB 28.435 28.435 29.163 -0.728 RESID 143 (W): H 9.004 9.004 7.634 1.370 RESID 144 (D): N 119.481 119.481 118.750 0.731 RESID 144 (D): HA 4.553 4.553 4.394 0.159 RESID 144 (D): CA 57.825 57.825 58.256 -0.431 RESID 144 (D): CB 40.435 40.435 40.316 0.118 RESID 144 (D): H 8.071 8.071 8.280 -0.209 RESID 145 (G): N 109.653 109.653 108.238 1.415 RESID 145 (G): CA 46.856 46.856 47.081 -0.225 RESID 145 (G): H 7.493 7.493 8.281 -0.788 RESID 146 (F): N 124.053 124.053 122.567 1.486 RESID 146 (F): HA 2.455 2.455 4.169 -1.714 RESID 146 (F): CA 60.349 60.349 60.379 -0.030 RESID 146 (F): CB 38.607 38.607 39.130 -0.523 RESID 146 (F): H 7.257 7.257 7.855 -0.598 RESID 147 (V): N 116.525 116.525 119.050 -2.525 RESID 147 (V): HA 3.298 3.298 3.133 0.165 RESID 147 (V): CA 66.080 66.080 66.140 -0.060 RESID 147 (V): CB 31.904 31.904 31.618 0.286 RESID 147 (V): H 7.700 7.700 7.463 0.237 RESID 148 (E): N 118.404 118.404 118.368 0.036 RESID 148 (E): HA 3.985 3.985 4.074 -0.089 RESID 148 (E): CA 58.933 58.933 58.559 0.374 RESID 148 (E): CB 29.535 29.535 29.535 -0.000 RESID 148 (E): H 7.801 7.801 8.116 -0.315 RESID 149 (F): N 120.305 120.305 121.297 -0.992 RESID 149 (F): HA 3.970 3.970 4.450 -0.480 RESID 149 (F): CA 61.341 61.341 61.039 0.302 RESID 149 (F): CB 39.011 39.011 39.411 -0.400 RESID 149 (F): H 8.358 8.358 7.954 0.404 RESID 150 (F): N 112.582 112.582 114.663 -2.081 RESID 150 (F): HA 4.255 4.255 4.283 -0.028 RESID 150 (F): CA 59.075 59.075 58.769 0.306 RESID 150 (F): CB 39.487 39.487 39.112 0.375 RESID 150 (F): H 6.927 6.927 7.547 -0.620 RESID 151 (H): N 118.966 118.966 118.124 0.842 RESID 151 (H): HA 4.370 4.370 4.338 0.032 RESID 151 (H): CA 56.788 56.788 56.628 0.160 RESID 151 (H): CB 28.827 28.827 27.655 1.171 RESID 151 (H): H 7.483 7.483 7.657 -0.174 RESID 152 (V): N 120.499 120.499 121.733 -1.234 RESID 152 (V): HA 3.950 3.950 4.239 -0.289 RESID 152 (V): CA 62.110 62.110 63.857 -1.747 RESID 152 (V): CB 32.593 32.593 33.758 -1.165 RESID 152 (V): H 8.103 8.103 7.562 0.541 RESID 153 (E): N 123.580 123.580 119.944 3.636 RESID 153 (E): HA 4.162 4.162 4.530 -0.368 RESID 153 (E): CA 56.433 56.433 55.315 1.118 RESID 153 (E): CB 30.101 30.101 29.298 0.803 RESID 153 (E): H 8.446 8.446 8.442 0.004 RESID 154 (D): N 120.964 120.964 118.699 2.265 RESID 154 (D): HA 4.565 4.565 4.690 -0.125 RESID 154 (D): CA 54.106 54.106 53.238 0.868 RESID 154 (D): CB 40.836 40.836 41.615 -0.779 RESID 154 (D): H 8.325 8.325 8.002 0.323 RESID 155 (L): N 122.311 122.311 118.543 3.768 RESID 155 (L): HA 4.230 4.230 4.679 -0.449 RESID 155 (L): CA 55.340 55.340 54.558 0.782 RESID 155 (L): CB 42.094 42.094 42.140 -0.046 RESID 155 (L): H 8.210 8.210 8.459 -0.249 RESID 156 (E): N 120.023 120.023 118.392 1.631 RESID 156 (E): HA 4.218 4.218 3.475 0.743 RESID 156 (E): CA 56.831 56.831 58.032 -1.201 RESID 156 (E): CB 29.930 29.930 27.694 2.236 RESID 156 (E): H 8.396 8.396 8.900 -0.504 RESID 157 (G): N 109.371 109.371 109.549 -0.178 RESID 157 (G): CA 45.327 45.327 46.143 -0.816 RESID 157 (G): H 8.323 8.323 8.133 0.190 RESID 158 (G): N 108.074 108.074 108.382 -0.308 RESID 158 (G): CA 45.061 45.061 46.390 -1.329 RESID 158 (G): H 8.226 8.226 8.713 -0.487 RESID 159 (H): N 117.875 117.875 120.070 -2.195 RESID 159 (H): HA 4.551 4.551 4.508 0.043 RESID 159 (H): CA 55.600 55.600 55.615 -0.015 RESID 159 (H): CB 29.800 29.800 29.740 0.060 RESID 159 (H): H 8.210 8.210 7.829 0.382 RESID 161 (H): N 125.094 125.094 126.500 -1.406 RESID 161 (H): HA 4.585 4.585 4.584 0.001 RESID 161 (H): H 8.162 8.162 8.697 -0.535 N HA C CA CB H RESID 3 (D): 1.580 0.257 ----- -1.231 -1.208 0.089 RESID 4 (E): -0.227 0.196 ----- -0.626 -0.501 -0.106 RESID 5 (L): 1.376 0.305 ----- 0.922 -0.999 0.086 RESID 6 (Y): 3.476 -0.287 ----- 0.846 0.192 0.611 RESID 7 (R): 0.142 -0.190 ----- 0.858 0.593 -0.321 RESID 8 (Q): -0.785 -0.409 ----- -0.227 0.419 0.852 RESID 9 (S): -2.951 0.067 ----- -0.013 0.395 -0.313 RESID 10 (L): -2.726 -0.142 ----- -0.239 -0.712 0.451 RESID 11 (E): 0.623 -0.048 ----- 0.242 0.276 -0.624 RESID 12 (I): -3.037 -0.473 ----- 0.671 1.500 0.084 RESID 13 (I): -1.658 -0.226 ----- 0.854 0.059 0.879 RESID 14 (S): -1.623 -0.125 ----- 0.485 -0.833 0.598 RESID 15 (R): -2.347 0.062 ----- -0.003 -0.373 0.055 RESID 16 (Y): -1.560 -0.008 ----- -0.703 0.270 0.503 RESID 17 (L): -0.767 -0.508 ----- 0.981 -1.260 0.266 RESID 18 (R): -3.388 -0.086 ----- 1.136 0.589 0.347 RESID 19 (E): 1.677 0.168 ----- -0.227 0.627 -0.250 RESID 20 (Q): 0.902 -0.317 ----- -0.037 0.475 0.200 RESID 21 (A): -3.004 -0.040 ----- -0.821 1.446 -0.434 RESID 22 (T): -4.662 0.124 ----- -1.113 0.934 0.113 RESID 23 (G): 0.315 ----- ----- 0.092 ----- 0.290 RESID 24 (A): -1.405 -0.135 ----- -0.167 -0.018 0.376 RESID 25 (K): -3.063 -0.267 ----- -0.188 0.777 -0.137 RESID 26 (D): 0.748 -0.168 ----- 0.090 -2.320 0.169 RESID 27 (T): -0.341 -0.109 ----- 0.268 -0.084 -0.067 RESID 28 (K): 2.155 0.219 ----- -0.623 -0.799 0.628 RESID 29 (P): ----- 0.033 ----- -0.402 1.537 ----- RESID 30 (M): 3.890 0.437 ----- -2.756 2.795 -0.119 RESID 31 (G): 7.769 ----- ----- -0.324 ----- 0.565 RESID 32 (R): 0.258 -0.392 ----- 0.612 -2.250 -0.338 RESID 33 (S): 3.688 -0.186 ----- -0.126 -1.818 0.353 RESID 34 (G): 0.039 ----- ----- 1.430 ----- 0.050 RESID 35 (A): -1.760 0.180 ----- -0.827 0.294 0.016 RESID 36 (T): 1.656 -0.155 ----- 0.945 -0.461 -0.077 RESID 37 (S): 0.097 -0.134 ----- 0.277 -0.532 0.148 RESID 38 (R): -1.457 -0.178 ----- 0.591 -0.734 -0.183 RESID 39 (K): 0.329 -0.033 ----- -0.460 0.960 -0.417 RESID 40 (A): 2.146 -0.178 ----- 0.645 0.163 1.414 RESID 41 (L): -0.031 -0.104 ----- 0.090 -0.172 0.340 RESID 42 (E): 0.104 -0.101 ----- -0.138 0.046 -0.501 RESID 43 (T): -0.648 -0.310 ----- 0.480 -0.417 0.335 RESID 44 (L): 1.728 -0.355 ----- -0.064 -0.487 -0.351 RESID 45 (R): -0.601 -0.364 ----- 1.115 0.665 0.578 RESID 46 (R): -4.006 0.123 ----- -0.833 0.058 -0.744 RESID 47 (V): 1.514 -0.144 ----- -1.072 0.456 0.271 RESID 48 (G): 0.851 ----- ----- -0.882 ----- 0.458 RESID 49 (D): -1.115 0.033 ----- 0.285 0.367 -0.738 RESID 50 (G): -1.293 ----- ----- 0.236 ----- 0.322 RESID 51 (V): -0.963 0.540 ----- 0.008 0.235 -0.637 RESID 52 (Q): 1.320 -0.091 ----- 1.566 1.043 0.153 RESID 53 (R): -2.796 0.120 ----- -0.283 -0.134 0.231 RESID 54 (N): 1.265 -0.063 ----- -0.768 0.030 0.395 RESID 55 (H): -3.555 0.462 ----- -1.147 -1.451 -0.830 RESID 56 (E): 1.265 0.249 ----- 1.631 0.675 -0.794 RESID 57 (T): -0.991 -0.019 ----- 0.214 -0.534 0.414 RESID 58 (A): 3.318 0.025 ----- 0.179 -0.222 0.755 RESID 59 (F): 1.419 0.324 ----- -1.745 -3.112 0.878 RESID 60 (Q): 1.030 0.150 ----- -0.216 0.019 -0.190 RESID 61 (G): 0.525 ----- ----- 0.038 ----- 0.041 RESID 62 (M): 0.390 -0.209 ----- 0.288 1.064 0.429 RESID 63 (L): -1.543 0.185 ----- -0.659 1.478 -0.320 RESID 64 (R): -1.121 0.079 ----- -0.426 -0.287 -0.324 RESID 65 (K): -1.159 -0.071 ----- -0.317 -0.422 -0.100 RESID 66 (L): -0.400 0.056 ----- -1.416 0.568 -0.424 RESID 67 (D): 1.383 0.045 ----- -0.679 -0.477 0.121 RESID 68 (I): -1.400 -0.151 ----- -0.501 1.234 -0.293 RESID 69 (K): -1.364 0.064 ----- 0.496 0.726 0.730 RESID 70 (N): -0.795 -0.084 ----- 0.029 -0.420 -0.312 RESID 71 (E): -1.353 0.058 ----- -0.523 -0.056 -0.088 RESID 72 (D): 1.847 0.089 ----- -0.410 -0.693 0.021 RESID 73 (D): 0.638 0.125 ----- -1.213 1.372 0.201 RESID 74 (V): -2.450 0.079 ----- -0.827 -0.486 0.253 RESID 75 (K): 0.516 0.182 ----- -0.645 -0.177 0.148 RESID 76 (S): -1.909 0.193 ----- -1.112 -0.022 -0.155 RESID 77 (L): -0.098 0.194 ----- -1.049 0.081 -0.531 RESID 78 (S): 1.301 -0.052 ----- 0.602 -0.749 0.127 RESID 79 (R): -1.010 -0.033 ----- 0.450 0.225 0.217 RESID 80 (V): -4.453 0.052 ----- -2.088 0.501 -0.016 RESID 81 (M): -0.655 -0.050 ----- 0.856 1.269 -0.226 RESID 82 (I): -2.932 0.131 ----- -1.187 0.506 0.019 RESID 83 (H): 1.467 0.074 ----- -1.418 0.199 0.100 RESID 84 (V): -3.130 0.060 ----- -1.556 0.499 -0.157 RESID 85 (F): 1.395 0.266 ----- -0.838 1.339 0.320 RESID 86 (S): 0.577 -0.085 ----- 0.868 0.135 -0.154 RESID 87 (D): 0.133 0.083 ----- -2.047 -0.819 0.499 RESID 88 (G): 0.971 ----- ----- 0.166 ----- -0.254 RESID 89 (V): -1.346 -0.271 ----- 1.250 2.591 -0.200 RESID 90 (T): -2.067 -0.423 ----- -0.830 0.577 0.151 RESID 91 (N): ----- -0.048 ----- 0.344 -0.229 0.901 RESID 92 (W): -2.745 0.334 ----- 0.985 1.122 0.858 RESID 93 (G): 0.229 ----- ----- 0.725 ----- 0.170 RESID 94 (R): 1.220 -0.172 ----- 1.028 0.566 0.589 RESID 95 (I): -0.202 -0.180 ----- 1.472 0.907 0.119 RESID 96 (V): -0.414 0.228 ----- -0.030 -0.053 1.240 RESID 97 (T): 4.472 -0.404 ----- 1.562 -1.502 0.933 RESID 98 (L): -0.913 -0.241 ----- 0.707 -0.600 -0.325 RESID 99 (I): -0.082 -0.124 ----- 0.513 0.959 -0.093 RESID 100 (S): -0.236 0.081 ----- 1.134 -0.036 0.362 RESID 101 (F): -0.019 -0.426 ----- 0.332 -1.011 0.349 RESID 102 (G): -0.841 ----- ----- 1.111 ----- -0.089 RESID 103 (A): 0.023 -0.253 ----- 0.916 -0.347 0.268 RESID 104 (F): 0.605 -0.245 ----- 0.633 0.339 -0.232 RESID 105 (V): 1.230 -0.234 ----- -0.339 -0.282 0.283 RESID 106 (A): 0.911 -0.143 ----- 0.090 -0.006 0.919 RESID 107 (K): -2.561 -0.106 ----- 0.578 -0.227 0.276 RESID 108 (H): 1.414 -0.041 ----- 0.287 0.191 -0.077 RESID 109 (L): -1.943 -0.187 ----- -1.037 -1.944 0.145 RESID 110 (K): -0.964 0.034 ----- -0.662 0.002 -0.420 RESID 111 (T): -0.131 -0.016 ----- -0.127 -0.182 0.121 RESID 112 (I): -1.871 0.108 ----- 0.089 -0.247 -0.055 RESID 113 (N): 1.093 0.211 ----- -0.610 -0.733 0.029 RESID 114 (Q): 0.681 0.347 ----- -0.791 2.097 0.166 RESID 115 (E): -0.577 -0.310 ----- 0.032 -0.162 1.225 RESID 116 (S): -0.118 0.089 ----- -0.235 -0.791 0.220 RESID 117 (S): -1.414 0.227 ----- -0.831 0.980 0.109 RESID 118 (I): 0.805 -0.149 ----- 0.746 -0.936 0.227 RESID 119 (E): 0.191 0.097 ----- 0.422 -1.643 0.372 RESID 120 (P): ----- -0.103 ----- 0.404 -1.475 ----- RESID 121 (L): 0.548 -0.090 ----- 0.895 -0.813 -0.601 RESID 122 (A): 1.134 -0.170 ----- 0.016 -0.496 0.303 RESID 123 (E): 2.657 -0.161 ----- 0.710 -0.455 0.764 RESID 124 (S): -0.010 0.085 ----- 0.033 0.249 0.159 RESID 125 (I): -2.522 -0.189 ----- 0.486 0.781 0.292 RESID 126 (T): 0.783 -0.468 ----- 1.498 -0.934 0.415 RESID 127 (D): -2.127 -0.212 ----- 0.478 0.744 0.674 RESID 128 (V): -2.421 -0.025 ----- -0.142 -0.639 -0.186 RESID 129 (L): 0.002 -0.096 ----- 0.482 0.502 0.498 RESID 130 (V): -2.311 -0.240 ----- 0.508 0.429 0.420 RESID 131 (R): -4.374 0.131 ----- 0.151 -0.234 0.416 RESID 132 (T): -3.297 0.076 ----- 0.411 -0.067 -0.088 RESID 133 (K): -3.216 0.193 ----- -1.704 -0.899 -0.458 RESID 134 (R): -0.711 -0.215 ----- 0.420 0.060 -0.516 RESID 135 (D): -4.073 -0.110 ----- -0.076 -0.038 -0.421 RESID 136 (W): 2.408 -0.531 ----- 2.154 -0.526 -0.074 RESID 137 (L): -2.149 -0.379 ----- 0.202 1.442 0.226 RESID 138 (V): 0.095 -0.236 ----- 0.974 -0.511 0.932 RESID 139 (K): 2.352 -0.194 ----- 0.461 -0.544 -0.619 RESID 140 (Q): -0.243 -0.444 ----- -1.090 -2.517 -0.556 RESID 141 (R): -6.682 -0.183 ----- 1.005 -1.938 0.207 RESID 142 (G): -1.510 ----- ----- -0.294 ----- 0.559 RESID 143 (W): 3.285 -0.108 ----- -0.914 -0.728 1.370 RESID 144 (D): 0.731 0.159 ----- -0.431 0.118 -0.209 RESID 145 (G): 1.415 ----- ----- -0.225 ----- -0.788 RESID 146 (F): 1.486 -1.714 ----- -0.030 -0.523 -0.598 RESID 147 (V): -2.525 0.165 ----- -0.060 0.286 0.237 RESID 148 (E): 0.036 -0.089 ----- 0.374 -0.000 -0.315 RESID 149 (F): -0.992 -0.480 ----- 0.302 -0.400 0.404 RESID 150 (F): -2.081 -0.028 ----- 0.306 0.375 -0.620 RESID 151 (H): 0.842 0.032 ----- 0.160 1.171 -0.174 RESID 152 (V): -1.234 -0.289 ----- -1.747 -1.165 0.541 RESID 153 (E): 3.636 -0.368 ----- 1.118 0.803 0.004 RESID 154 (D): 2.265 -0.125 ----- 0.868 -0.779 0.323 RESID 155 (L): 3.768 -0.449 ----- 0.782 -0.046 -0.249 RESID 156 (E): 1.631 0.743 ----- -1.201 2.236 -0.504 RESID 157 (G): -0.178 ----- ----- -0.816 ----- 0.190 RESID 158 (G): -0.308 ----- ----- -1.329 ----- -0.487 RESID 159 (H): -2.195 0.043 ----- -0.015 0.060 0.382 RESID 161 (H): -1.406 0.001 ----- ----- ----- -0.535 DATA CS_STAT_INFO N RMS: 2.043 ppm Count: 155 Average Difference: 0.282 +/- 2.030 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 172 Average Difference: 0.015 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.837 ppm Count: 158 Average Difference: 0.005 +/- 0.840 ppm DATA CS_STAT_INFO CB RMS: 0.940 ppm Count: 145 Average Difference: 0.027 +/- 0.943 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 156 Average Difference: -0.101 +/- 0.454 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.333 4.333 4.611 -0.278 RESID 2 (E): CA 56.183 56.183 55.398 0.785 RESID 2 (E): CB 30.150 30.150 31.030 -0.880 RESID 3 (D): N 122.553 122.553 121.275 1.278 RESID 3 (D): HA 4.729 4.729 4.799 -0.070 RESID 3 (D): CA 53.659 53.659 53.724 -0.065 RESID 3 (D): CB 41.319 41.319 42.352 -1.033 RESID 3 (D): H 8.437 8.437 8.524 -0.087 RESID 4 (E): N 125.121 125.121 122.458 2.663 RESID 4 (E): HA 4.235 4.235 4.058 0.177 RESID 4 (E): CA 58.915 58.915 59.498 -0.583 RESID 4 (E): CB 29.274 29.274 29.852 -0.578 RESID 4 (E): H 8.726 8.726 8.815 -0.089 RESID 5 (L): N 120.976 120.976 119.734 1.242 RESID 5 (L): HA 4.517 4.517 4.235 0.282 RESID 5 (L): CA 57.939 57.939 57.850 0.089 RESID 5 (L): CB 40.917 40.917 41.629 -0.712 RESID 5 (L): H 8.381 8.381 8.273 0.108 RESID 6 (Y): N 123.977 123.977 119.235 4.742 RESID 6 (Y): HA 3.865 3.865 4.375 -0.510 RESID 6 (Y): CA 62.721 62.721 61.367 1.354 RESID 6 (Y): CB 38.475 38.475 38.417 0.058 RESID 6 (Y): H 8.342 8.342 7.508 0.834 RESID 7 (R): N 118.301 118.301 118.186 0.115 RESID 7 (R): HA 3.828 3.828 4.013 -0.185 RESID 7 (R): CA 59.619 59.619 58.180 1.439 RESID 7 (R): CB 29.720 29.720 29.237 0.483 RESID 7 (R): H 8.452 8.452 8.095 0.357 RESID 8 (Q): N 119.421 119.421 119.813 -0.392 RESID 8 (Q): HA 3.944 3.944 4.014 -0.070 RESID 8 (Q): CA 58.827 58.827 59.282 -0.456 RESID 8 (Q): CB 28.918 28.918 28.761 0.157 RESID 8 (Q): H 8.894 8.894 8.676 0.218 RESID 9 (S): N 113.384 113.384 116.275 -2.891 RESID 9 (S): HA 4.007 4.007 3.787 0.220 RESID 9 (S): CA 62.117 62.117 61.644 0.473 RESID 9 (S): CB 63.544 63.544 63.154 0.390 RESID 9 (S): H 8.018 8.018 8.288 -0.270 RESID 10 (L): N 121.112 121.112 124.140 -3.028 RESID 10 (L): HA 4.130 4.130 4.079 0.051 RESID 10 (L): CA 57.022 57.022 57.596 -0.574 RESID 10 (L): CB 41.146 41.146 41.411 -0.265 RESID 10 (L): H 8.599 8.599 8.079 0.519 RESID 11 (E): N 120.653 120.653 119.641 1.012 RESID 11 (E): HA 3.914 3.914 3.953 -0.039 RESID 11 (E): CA 59.627 59.627 59.285 0.342 RESID 11 (E): CB 29.298 29.298 29.216 0.082 RESID 11 (E): H 7.806 7.806 8.057 -0.251 RESID 12 (I): N 117.297 117.297 119.514 -2.217 RESID 12 (I): HA 3.121 3.121 3.549 -0.428 RESID 12 (I): CA 65.774 65.774 65.554 0.220 RESID 12 (I): CB 39.143 39.143 37.676 1.467 RESID 12 (I): H 7.401 7.401 7.837 -0.436 RESID 13 (I): N 117.560 117.560 118.904 -1.344 RESID 13 (I): HA 3.302 3.302 3.528 -0.226 RESID 13 (I): CA 66.420 66.420 65.701 0.719 RESID 13 (I): CB 37.714 37.714 37.426 0.288 RESID 13 (I): H 8.378 8.378 8.143 0.235 RESID 14 (S): N 113.892 113.892 116.346 -2.454 RESID 14 (S): HA 3.889 3.889 3.981 -0.092 RESID 14 (S): CA 62.310 62.310 61.984 0.326 RESID 14 (S): CB 62.282 62.282 63.020 -0.738 RESID 14 (S): H 9.048 9.048 8.356 0.692 RESID 15 (R): N 118.890 118.890 120.063 -1.173 RESID 15 (R): HA 4.033 4.033 4.043 -0.010 RESID 15 (R): CA 59.496 59.496 59.123 0.372 RESID 15 (R): CB 29.727 29.727 30.016 -0.289 RESID 15 (R): H 7.655 7.655 7.714 -0.059 RESID 16 (Y): N 119.757 119.757 122.359 -2.602 RESID 16 (Y): HA 4.146 4.146 4.299 -0.153 RESID 16 (Y): CA 61.265 61.265 61.364 -0.099 RESID 16 (Y): CB 38.495 38.495 38.195 0.300 RESID 16 (Y): H 8.351 8.351 8.254 0.097 RESID 17 (L): N 118.494 118.494 118.738 -0.244 RESID 17 (L): HA 3.375 3.375 3.680 -0.305 RESID 17 (L): CA 59.627 59.627 58.286 1.341 RESID 17 (L): CB 39.949 39.949 41.117 -1.168 RESID 17 (L): H 8.578 8.578 8.528 0.050 RESID 18 (R): N 115.962 115.962 118.981 -3.019 RESID 18 (R): HA 3.858 3.858 3.925 -0.067 RESID 18 (R): CA 60.233 60.233 58.458 1.775 RESID 18 (R): CB 29.993 29.993 29.409 0.584 RESID 18 (R): H 8.044 8.044 7.789 0.255 RESID 19 (E): N 120.998 120.998 119.771 1.227 RESID 19 (E): HA 4.153 4.153 4.181 -0.028 RESID 19 (E): CA 58.857 58.857 58.936 -0.079 RESID 19 (E): CB 29.661 29.661 28.819 0.842 RESID 19 (E): H 8.268 8.268 8.544 -0.276 RESID 20 (Q): N 119.903 119.903 118.100 1.803 RESID 20 (Q): HA 3.715 3.715 3.971 -0.256 RESID 20 (Q): CA 58.008 58.008 57.539 0.469 RESID 20 (Q): CB 28.666 28.666 28.044 0.622 RESID 20 (Q): H 8.193 8.193 7.838 0.355 RESID 21 (A): N 117.771 117.771 119.585 -1.814 RESID 21 (A): HA 3.985 3.985 4.086 -0.101 RESID 21 (A): CA 54.397 54.397 54.332 0.065 RESID 21 (A): CB 20.022 20.022 18.962 1.060 RESID 21 (A): H 7.883 7.883 7.536 0.347 RESID 22 (T): N 103.721 103.721 109.629 -5.908 RESID 22 (T): HA 4.279 4.279 4.176 0.103 RESID 22 (T): CA 62.357 62.357 63.498 -1.141 RESID 22 (T): CB 71.071 71.071 70.322 0.749 RESID 22 (T): H 8.024 8.024 8.092 -0.068 RESID 23 (G): N 111.610 111.610 110.569 1.041 RESID 23 (G): CA 45.574 45.574 44.932 0.642 RESID 23 (G): H 8.155 8.155 8.001 0.154 RESID 24 (A): N 123.004 123.004 121.037 1.967 RESID 24 (A): HA 4.526 4.526 4.548 -0.022 RESID 24 (A): CA 50.763 50.763 51.244 -0.481 RESID 24 (A): CB 20.186 20.186 21.376 -1.190 RESID 24 (A): H 7.763 7.763 7.569 0.194 RESID 25 (K): N 121.392 121.392 120.949 0.443 RESID 25 (K): HA 4.181 4.181 4.341 -0.160 RESID 25 (K): CA 55.729 55.729 55.970 -0.241 RESID 25 (K): CB 33.175 33.175 32.815 0.360 RESID 25 (K): H 8.349 8.349 8.200 0.149 RESID 26 (D): N 124.433 124.433 122.162 2.271 RESID 26 (D): HA 4.618 4.618 4.543 0.075 RESID 26 (D): CA 53.735 53.735 54.654 -0.919 RESID 26 (D): CB 41.402 41.402 40.996 0.406 RESID 26 (D): H 8.803 8.803 8.522 0.281 RESID 27 (T): N 116.332 116.332 112.909 3.423 RESID 27 (T): HA 4.249 4.249 4.389 -0.140 RESID 27 (T): CA 61.268 61.268 61.873 -0.605 RESID 27 (T): CB 68.993 68.993 69.190 -0.197 RESID 27 (T): H 8.363 8.363 8.064 0.299 RESID 28 (K): N 125.551 125.551 122.117 3.434 RESID 28 (K): HA 4.437 4.437 4.660 -0.223 RESID 28 (K): CA 55.188 55.188 53.550 1.638 RESID 28 (K): CB 31.409 31.409 33.372 -1.963 RESID 28 (K): H 8.346 8.346 7.622 0.724 RESID 29 (P): HA 4.392 4.392 4.481 -0.089 RESID 29 (P): CA 63.164 63.164 62.565 0.599 RESID 29 (P): CB 31.904 31.904 32.441 -0.537 RESID 30 (M): N 121.136 121.136 118.293 2.843 RESID 30 (M): HA 4.381 4.381 4.688 -0.307 RESID 30 (M): CA 55.229 55.229 54.047 1.182 RESID 30 (M): CB 33.819 33.819 33.066 0.753 RESID 30 (M): H 8.585 8.585 8.229 0.356 RESID 31 (G): N 109.849 109.849 105.439 4.410 RESID 31 (G): CA 44.983 44.983 44.299 0.684 RESID 31 (G): H 8.930 8.930 8.420 0.510 RESID 32 (R): N 121.001 121.001 119.176 1.825 RESID 32 (R): HA 4.239 4.239 4.063 0.176 RESID 32 (R): CA 56.755 56.755 58.362 -1.607 RESID 32 (R): CB 30.110 30.110 30.172 -0.062 RESID 32 (R): H 8.447 8.447 8.780 -0.333 RESID 33 (S): N 119.991 119.991 113.412 6.579 RESID 33 (S): HA 4.386 4.386 4.482 -0.096 RESID 33 (S): CA 58.502 58.502 57.985 0.517 RESID 33 (S): CB 62.609 62.609 63.039 -0.430 RESID 33 (S): H 8.667 8.667 7.830 0.837 RESID 34 (G): N 108.582 108.582 109.788 -1.206 RESID 34 (G): CA 46.637 46.637 47.023 -0.386 RESID 34 (G): H 8.216 8.216 8.005 0.211 RESID 35 (A): N 123.445 123.445 127.373 -3.928 RESID 35 (A): HA 4.193 4.193 3.853 0.340 RESID 35 (A): CA 54.770 54.770 55.260 -0.490 RESID 35 (A): CB 18.437 18.437 18.365 0.072 RESID 35 (A): H 8.506 8.506 8.287 0.219 RESID 36 (T): N 115.716 115.716 113.463 2.253 RESID 36 (T): HA 3.919 3.919 4.032 -0.113 RESID 36 (T): CA 67.249 67.249 66.891 0.358 RESID 36 (T): CB 68.225 68.225 68.666 -0.441 RESID 36 (T): H 8.262 8.262 7.992 0.270 RESID 37 (S): N 117.911 117.911 116.660 1.251 RESID 37 (S): HA 3.869 3.869 4.175 -0.306 RESID 37 (S): CA 62.333 62.333 61.046 1.287 RESID 37 (S): CB 62.333 62.333 62.642 -0.310 RESID 37 (S): H 8.389 8.389 7.848 0.541 RESID 38 (R): N 120.924 120.924 123.365 -2.441 RESID 38 (R): HA 3.901 3.901 4.090 -0.189 RESID 38 (R): CA 59.923 59.923 58.495 1.428 RESID 38 (R): CB 29.759 29.759 29.996 -0.237 RESID 38 (R): H 8.278 8.278 8.193 0.085 RESID 39 (K): N 119.172 119.172 119.456 -0.284 RESID 39 (K): HA 4.151 4.151 4.043 0.107 RESID 39 (K): CA 59.086 59.086 59.572 -0.486 RESID 39 (K): CB 32.807 32.807 31.807 1.000 RESID 39 (K): H 7.930 7.930 8.391 -0.461 RESID 40 (A): N 125.586 125.586 123.319 2.267 RESID 40 (A): HA 4.175 4.175 4.312 -0.137 RESID 40 (A): CA 55.633 55.633 55.057 0.576 RESID 40 (A): CB 18.675 18.675 18.381 0.294 RESID 40 (A): H 9.192 9.192 7.806 1.386 RESID 41 (L): N 120.080 120.080 120.277 -0.197 RESID 41 (L): HA 3.930 3.930 3.851 0.079 RESID 41 (L): CA 58.169 58.169 58.173 -0.004 RESID 41 (L): CB 41.683 41.683 41.838 -0.155 RESID 41 (L): H 8.209 8.209 7.611 0.598 RESID 42 (E): N 117.875 117.875 115.634 2.241 RESID 42 (E): HA 3.977 3.977 4.104 -0.127 RESID 42 (E): CA 59.335 59.335 58.977 0.357 RESID 42 (E): CB 29.176 29.176 29.123 0.053 RESID 42 (E): H 8.197 8.197 8.212 -0.015 RESID 43 (T): N 116.912 116.912 117.913 -1.001 RESID 43 (T): HA 3.793 3.793 4.060 -0.267 RESID 43 (T): CA 67.517 67.517 66.705 0.812 RESID 43 (T): CB 68.089 68.089 68.507 -0.418 RESID 43 (T): H 8.183 8.183 8.062 0.121 RESID 44 (L): N 123.099 123.099 121.638 1.461 RESID 44 (L): HA 3.699 3.699 3.952 -0.253 RESID 44 (L): CA 58.261 58.261 58.257 0.004 RESID 44 (L): CB 40.988 40.988 41.143 -0.155 RESID 44 (L): H 8.509 8.509 8.341 0.168 RESID 45 (R): N 116.885 116.885 117.253 -0.368 RESID 45 (R): HA 4.125 4.125 4.409 -0.284 RESID 45 (R): CA 59.617 59.617 59.073 0.544 RESID 45 (R): CB 30.423 30.423 29.741 0.682 RESID 45 (R): H 8.398 8.398 7.786 0.612 RESID 46 (R): N 117.297 117.297 119.026 -1.729 RESID 46 (R): HA 4.229 4.229 4.207 0.022 RESID 46 (R): CA 58.427 58.427 58.638 -0.211 RESID 46 (R): CB 30.408 30.408 30.099 0.309 RESID 46 (R): H 7.421 7.421 7.668 -0.247 RESID 47 (V): N 114.304 114.304 114.530 -0.226 RESID 47 (V): HA 4.094 4.094 4.304 -0.210 RESID 47 (V): CA 63.242 63.242 63.859 -0.617 RESID 47 (V): CB 32.378 32.378 32.053 0.324 RESID 47 (V): H 8.515 8.515 7.698 0.817 RESID 48 (G): N 110.132 110.132 109.431 0.701 RESID 48 (G): CA 46.588 46.588 47.246 -0.658 RESID 48 (G): H 8.890 8.890 8.690 0.200 RESID 49 (D): N 121.292 121.292 122.309 -1.017 RESID 49 (D): HA 4.456 4.456 4.413 0.043 RESID 49 (D): CA 57.787 57.787 58.229 -0.442 RESID 49 (D): CB 40.912 40.912 40.747 0.165 RESID 49 (D): H 7.392 7.392 8.084 -0.692 RESID 50 (G): N 106.682 106.682 107.310 -0.628 RESID 50 (G): CA 46.932 46.932 47.255 -0.323 RESID 50 (G): H 8.132 8.132 8.347 -0.215 RESID 51 (V): N 121.747 121.747 122.942 -1.195 RESID 51 (V): HA 3.944 3.944 3.615 0.329 RESID 51 (V): CA 66.355 66.355 66.430 -0.075 RESID 51 (V): CB 31.594 31.594 31.474 0.120 RESID 51 (V): H 7.476 7.476 7.437 0.039 RESID 52 (Q): N 118.494 118.494 118.579 -0.085 RESID 52 (Q): HA 3.913 3.913 4.011 -0.098 RESID 52 (Q): CA 60.391 60.391 59.427 0.964 RESID 52 (Q): CB 29.682 29.682 28.625 1.057 RESID 52 (Q): H 8.439 8.439 8.578 -0.139 RESID 53 (R): N 116.807 116.807 119.446 -2.639 RESID 53 (R): HA 4.163 4.163 4.129 0.034 RESID 53 (R): CA 59.086 59.086 59.458 -0.372 RESID 53 (R): CB 30.009 30.009 30.159 -0.150 RESID 53 (R): H 7.873 7.873 8.108 -0.235 RESID 54 (N): N 116.356 116.356 116.041 0.315 RESID 54 (N): HA 4.448 4.448 4.551 -0.103 RESID 54 (N): CA 54.694 54.694 55.581 -0.888 RESID 54 (N): CB 38.302 38.302 38.749 -0.447 RESID 54 (N): H 8.123 8.123 8.154 -0.031 RESID 55 (H): N 114.809 114.809 118.284 -3.475 RESID 55 (H): HA 4.504 4.504 4.264 0.240 RESID 55 (H): CA 55.949 55.949 57.586 -1.637 RESID 55 (H): CB 28.341 28.341 29.874 -1.533 RESID 55 (H): H 7.558 7.558 8.486 -0.928 RESID 56 (E): N 121.943 121.943 120.623 1.320 RESID 56 (E): HA 3.640 3.640 3.708 -0.068 RESID 56 (E): CA 61.360 61.360 60.080 1.280 RESID 56 (E): CB 30.006 30.006 29.198 0.808 RESID 56 (E): H 7.071 7.071 8.014 -0.943 RESID 57 (T): N 112.827 112.827 113.549 -0.722 RESID 57 (T): HA 3.984 3.984 4.069 -0.085 RESID 57 (T): CA 66.247 66.247 65.311 0.936 RESID 57 (T): CB 68.002 68.002 68.526 -0.524 RESID 57 (T): H 8.324 8.324 8.199 0.125 RESID 58 (A): N 126.520 126.520 123.598 2.922 RESID 58 (A): HA 4.147 4.147 4.157 -0.010 RESID 58 (A): CA 54.707 54.707 54.424 0.283 RESID 58 (A): CB 17.734 17.734 18.171 -0.437 RESID 58 (A): H 7.910 7.910 7.514 0.396 RESID 59 (F): N 119.326 119.326 118.298 1.028 RESID 59 (F): HA 4.518 4.518 4.197 0.321 RESID 59 (F): CA 56.946 56.946 59.167 -2.221 RESID 59 (F): CB 34.583 34.583 37.979 -3.396 RESID 59 (F): H 9.017 9.017 8.025 0.992 RESID 60 (Q): N 119.670 119.670 118.591 1.079 RESID 60 (Q): HA 4.232 4.232 4.148 0.084 RESID 60 (Q): CA 59.359 59.359 59.293 0.066 RESID 60 (Q): CB 28.009 28.009 27.736 0.273 RESID 60 (Q): H 8.678 8.678 8.873 -0.195 RESID 61 (G): N 106.140 106.140 105.936 0.204 RESID 61 (G): CA 47.085 47.085 46.820 0.265 RESID 61 (G): H 7.975 7.975 8.000 -0.025 RESID 62 (M): N 120.973 120.973 119.132 1.841 RESID 62 (M): HA 4.080 4.080 4.458 -0.378 RESID 62 (M): CA 58.752 58.752 57.929 0.823 RESID 62 (M): CB 33.824 33.824 33.234 0.590 RESID 62 (M): H 8.007 8.007 7.644 0.363 RESID 63 (L): N 119.043 119.043 120.295 -1.252 RESID 63 (L): HA 4.139 4.139 3.972 0.167 RESID 63 (L): CA 57.645 57.645 58.698 -1.053 RESID 63 (L): CB 42.173 42.173 41.099 1.074 RESID 63 (L): H 8.394 8.394 8.801 -0.407 RESID 64 (R): N 117.294 117.294 117.645 -0.351 RESID 64 (R): HA 4.090 4.090 4.128 -0.038 RESID 64 (R): CA 58.551 58.551 58.666 -0.115 RESID 64 (R): CB 29.772 29.772 30.128 -0.356 RESID 64 (R): H 7.912 7.912 8.326 -0.414 RESID 65 (K): N 116.840 116.840 117.534 -0.694 RESID 65 (K): HA 4.165 4.165 4.379 -0.214 RESID 65 (K): CA 57.175 57.175 56.926 0.249 RESID 65 (K): CB 32.299 32.299 32.713 -0.414 RESID 65 (K): H 7.506 7.506 7.857 -0.351 RESID 66 (L): N 119.257 119.257 120.823 -1.566 RESID 66 (L): HA 4.232 4.232 4.332 -0.100 RESID 66 (L): CA 55.442 55.442 56.246 -0.804 RESID 66 (L): CB 43.042 43.042 42.434 0.608 RESID 66 (L): H 7.736 7.736 7.706 0.030 RESID 67 (D): N 119.743 119.743 119.119 0.624 RESID 67 (D): HA 4.457 4.457 4.340 0.117 RESID 67 (D): CA 53.850 53.850 54.721 -0.871 RESID 67 (D): CB 40.195 40.195 40.770 -0.575 RESID 67 (D): H 8.068 8.068 7.981 0.087 RESID 68 (I): N 120.055 120.055 122.480 -2.425 RESID 68 (I): HA 3.870 3.870 4.026 -0.156 RESID 68 (I): CA 61.524 61.524 61.599 -0.075 RESID 68 (I): CB 37.986 37.986 36.873 1.113 RESID 68 (I): H 8.275 8.275 8.615 -0.340 RESID 69 (K): N 126.186 126.186 127.147 -0.961 RESID 69 (K): HA 4.481 4.481 4.403 0.078 RESID 69 (K): CA 56.304 56.304 55.702 0.602 RESID 69 (K): CB 34.136 34.136 33.008 1.128 RESID 69 (K): H 9.722 9.722 8.844 0.878 RESID 70 (N): N 115.056 115.056 115.611 -0.555 RESID 70 (N): HA 4.700 4.700 4.799 -0.099 RESID 70 (N): CA 51.977 51.977 51.991 -0.014 RESID 70 (N): CB 39.474 39.474 40.279 -0.805 RESID 70 (N): H 7.959 7.959 8.236 -0.277 RESID 71 (E): N 118.214 118.214 119.826 -1.612 RESID 71 (E): HA 3.967 3.967 3.942 0.025 RESID 71 (E): CA 59.354 59.354 59.851 -0.497 RESID 71 (E): CB 29.520 29.520 29.538 -0.018 RESID 71 (E): H 8.831 8.831 9.024 -0.193 RESID 72 (D): N 120.319 120.319 118.455 1.864 RESID 72 (D): HA 4.422 4.422 4.322 0.100 RESID 72 (D): CA 57.036 57.036 57.790 -0.754 RESID 72 (D): CB 39.945 39.945 40.160 -0.215 RESID 72 (D): H 8.167 8.167 8.250 -0.083 RESID 73 (D): N 119.793 119.793 119.718 0.075 RESID 73 (D): HA 4.521 4.521 4.416 0.105 RESID 73 (D): CA 56.337 56.337 57.236 -0.899 RESID 73 (D): CB 41.927 41.927 40.515 1.412 RESID 73 (D): H 8.153 8.153 7.893 0.260 RESID 74 (V): N 117.572 117.572 120.445 -2.873 RESID 74 (V): HA 3.714 3.714 3.594 0.120 RESID 74 (V): CA 65.498 65.498 66.565 -1.067 RESID 74 (V): CB 31.077 31.077 31.544 -0.467 RESID 74 (V): H 7.629 7.629 7.385 0.244 RESID 75 (K): N 119.403 119.403 118.479 0.924 RESID 75 (K): HA 4.154 4.154 4.004 0.150 RESID 75 (K): CA 59.034 59.034 59.407 -0.373 RESID 75 (K): CB 31.909 31.909 32.132 -0.223 RESID 75 (K): H 7.961 7.961 8.070 -0.109 RESID 76 (S): N 114.355 114.355 115.042 -0.687 RESID 76 (S): HA 4.453 4.453 4.320 0.133 RESID 76 (S): CA 60.061 60.061 60.887 -0.826 RESID 76 (S): CB 63.023 63.023 63.093 -0.070 RESID 76 (S): H 7.919 7.919 7.824 0.095 RESID 77 (L): N 121.954 121.954 122.824 -0.870 RESID 77 (L): HA 4.230 4.230 4.003 0.227 RESID 77 (L): CA 56.764 56.764 57.757 -0.993 RESID 77 (L): CB 41.695 41.695 41.373 0.322 RESID 77 (L): H 7.883 7.883 8.360 -0.477 RESID 78 (S): N 115.268 115.268 114.085 1.183 RESID 78 (S): HA 3.962 3.962 4.028 -0.066 RESID 78 (S): CA 62.337 62.337 61.548 0.789 RESID 78 (S): CB 62.218 62.218 62.978 -0.760 RESID 78 (S): H 8.185 8.185 7.875 0.310 RESID 79 (R): N 119.021 119.021 120.367 -1.346 RESID 79 (R): HA 4.090 4.090 4.176 -0.086 RESID 79 (R): CA 58.849 58.849 58.421 0.428 RESID 79 (R): CB 29.930 29.930 29.677 0.253 RESID 79 (R): H 7.684 7.684 7.730 -0.046 RESID 80 (V): N 116.979 116.979 121.076 -4.097 RESID 80 (V): HA 3.953 3.953 3.701 0.252 RESID 80 (V): CA 64.228 64.228 66.528 -2.300 RESID 80 (V): CB 32.210 32.210 31.616 0.594 RESID 80 (V): H 7.479 7.479 7.351 0.128 RESID 81 (M): N 117.822 117.822 118.216 -0.394 RESID 81 (M): HA 4.053 4.053 4.138 -0.085 RESID 81 (M): CA 58.322 58.322 57.660 0.662 RESID 81 (M): CB 32.555 32.555 31.402 1.153 RESID 81 (M): H 8.104 8.104 8.178 -0.074 RESID 82 (I): N 116.348 116.348 118.065 -1.717 RESID 82 (I): HA 3.815 3.815 3.897 -0.082 RESID 82 (I): CA 63.653 63.653 65.011 -1.359 RESID 82 (I): CB 37.879 37.879 37.426 0.453 RESID 82 (I): H 7.789 7.789 7.753 0.036 RESID 83 (H): N 118.994 118.994 117.816 1.178 RESID 83 (H): HA 4.409 4.409 4.498 -0.089 RESID 83 (H): CA 58.245 58.245 59.262 -1.017 RESID 83 (H): CB 29.735 29.735 29.691 0.044 RESID 83 (H): H 7.543 7.543 7.395 0.148 RESID 84 (V): N 117.112 117.112 119.440 -2.328 RESID 84 (V): HA 3.631 3.631 3.717 -0.086 RESID 84 (V): CA 64.628 64.628 65.427 -0.799 RESID 84 (V): CB 31.904 31.904 30.680 1.224 RESID 84 (V): H 7.713 7.713 8.192 -0.479 RESID 85 (F): N 115.531 115.531 115.974 -0.443 RESID 85 (F): HA 4.733 4.733 4.775 -0.042 RESID 85 (F): CA 57.326 57.326 57.473 -0.147 RESID 85 (F): CB 39.507 39.507 37.158 2.349 RESID 85 (F): H 7.743 7.743 7.406 0.337 RESID 86 (S): N 114.812 114.812 116.197 -1.385 RESID 86 (S): HA 4.275 4.275 4.385 -0.110 RESID 86 (S): CA 59.832 59.832 58.804 1.028 RESID 86 (S): CB 63.482 63.482 62.695 0.787 RESID 86 (S): H 7.634 7.634 7.970 -0.336 RESID 87 (D): N 120.986 120.986 122.243 -1.257 RESID 87 (D): HA 4.491 4.491 4.468 0.023 RESID 87 (D): CA 54.032 54.032 56.030 -1.998 RESID 87 (D): CB 40.411 40.411 41.078 -0.667 RESID 87 (D): H 8.043 8.043 8.075 -0.032 RESID 88 (G): N 108.171 108.171 106.958 1.213 RESID 88 (G): CA 44.981 44.981 44.603 0.378 RESID 88 (G): H 8.163 8.163 8.415 -0.252 RESID 89 (V): N 121.716 121.716 122.802 -1.086 RESID 89 (V): HA 3.879 3.879 4.181 -0.302 RESID 89 (V): CA 62.471 62.471 61.123 1.348 RESID 89 (V): CB 32.418 32.418 32.984 -0.566 RESID 89 (V): H 7.886 7.886 7.696 0.190 RESID 90 (T): N 121.669 121.669 120.177 1.492 RESID 90 (T): HA 3.657 3.657 4.128 -0.471 RESID 90 (T): CA 62.473 62.473 60.493 1.980 RESID 90 (T): CB 68.528 68.528 67.312 1.216 RESID 90 (T): H 8.201 8.201 8.298 -0.097 RESID 91 (N): HA 4.162 4.162 4.448 -0.286 RESID 91 (N): CA 51.748 51.748 51.835 -0.087 RESID 91 (N): CB 39.645 39.645 40.278 -0.633 RESID 91 (N): H 8.826 8.826 7.406 1.420 RESID 92 (W): N 118.437 118.437 124.034 -5.597 RESID 92 (W): HA 4.739 4.739 4.218 0.521 RESID 92 (W): CA 60.233 60.233 59.373 0.860 RESID 92 (W): CB 30.167 30.167 28.864 1.303 RESID 92 (W): H 8.942 8.942 8.118 0.824 RESID 93 (G): N 108.154 108.154 108.228 -0.074 RESID 93 (G): CA 47.544 47.544 46.896 0.648 RESID 93 (G): H 8.697 8.697 8.250 0.447 RESID 94 (R): N 122.547 122.547 120.121 2.426 RESID 94 (R): HA 4.072 4.072 4.220 -0.148 RESID 94 (R): CA 58.556 58.556 58.572 -0.016 RESID 94 (R): CB 30.201 30.201 29.922 0.279 RESID 94 (R): H 8.353 8.353 7.927 0.426 RESID 95 (I): N 120.130 120.130 120.545 -0.415 RESID 95 (I): HA 3.708 3.708 4.021 -0.313 RESID 95 (I): CA 65.511 65.511 63.271 2.240 RESID 95 (I): CB 37.486 37.486 36.795 0.691 RESID 95 (I): H 7.545 7.545 7.741 -0.196 RESID 96 (V): N 119.403 119.403 120.864 -1.461 RESID 96 (V): HA 3.723 3.723 3.589 0.134 RESID 96 (V): CA 67.249 67.249 67.468 -0.219 RESID 96 (V): CB 31.001 31.001 31.246 -0.245 RESID 96 (V): H 8.990 8.990 7.920 1.070 RESID 97 (T): N 122.016 122.016 117.385 4.631 RESID 97 (T): HA 3.784 3.784 4.007 -0.223 RESID 97 (T): CA 68.159 68.159 66.666 1.493 RESID 97 (T): CB 67.212 67.212 68.659 -1.447 RESID 97 (T): H 8.605 8.605 7.960 0.645 RESID 98 (L): N 122.476 122.476 123.361 -0.885 RESID 98 (L): HA 3.805 3.805 4.069 -0.264 RESID 98 (L): CA 58.818 58.818 58.133 0.685 RESID 98 (L): CB 41.158 41.158 41.800 -0.642 RESID 98 (L): H 7.769 7.769 7.693 0.076 RESID 99 (I): N 117.997 117.997 117.870 0.127 RESID 99 (I): HA 3.509 3.509 3.679 -0.170 RESID 99 (I): CA 66.261 66.261 65.664 0.597 RESID 99 (I): CB 38.350 38.350 37.539 0.810 RESID 99 (I): H 8.175 8.175 7.976 0.199 RESID 100 (S): N 116.934 116.934 117.523 -0.589 RESID 100 (S): HA 4.447 4.447 4.542 -0.095 RESID 100 (S): CA 63.290 63.290 62.010 1.280 RESID 100 (S): CB 62.867 62.867 63.396 -0.529 RESID 100 (S): H 8.989 8.989 8.703 0.286 RESID 101 (F): N 124.640 124.640 123.997 0.643 RESID 101 (F): HA 3.420 3.420 3.948 -0.528 RESID 101 (F): CA 60.499 60.499 59.837 0.662 RESID 101 (F): CB 37.333 37.333 38.406 -1.073 RESID 101 (F): H 8.513 8.513 8.462 0.051 RESID 102 (G): N 106.116 106.116 106.939 -0.823 RESID 102 (G): CA 48.166 48.166 46.943 1.223 RESID 102 (G): H 8.111 8.111 8.024 0.087 RESID 103 (A): N 124.560 124.560 124.571 -0.011 RESID 103 (A): HA 3.780 3.780 3.875 -0.095 RESID 103 (A): CA 55.646 55.646 54.593 1.053 RESID 103 (A): CB 18.476 18.476 18.364 0.112 RESID 103 (A): H 8.437 8.437 8.110 0.327 RESID 104 (F): N 120.981 120.981 120.127 0.854 RESID 104 (F): HA 3.989 3.989 4.112 -0.123 RESID 104 (F): CA 62.258 62.258 61.774 0.484 RESID 104 (F): CB 39.949 39.949 39.360 0.589 RESID 104 (F): H 8.213 8.213 8.260 -0.047 RESID 105 (V): N 120.473 120.473 119.337 1.136 RESID 105 (V): HA 3.236 3.236 3.384 -0.148 RESID 105 (V): CA 66.348 66.348 66.530 -0.182 RESID 105 (V): CB 30.720 30.720 30.930 -0.210 RESID 105 (V): H 8.513 8.513 8.177 0.336 RESID 106 (A): N 123.948 123.948 123.255 0.693 RESID 106 (A): HA 3.660 3.660 3.771 -0.111 RESID 106 (A): CA 55.607 55.607 55.544 0.063 RESID 106 (A): CB 18.003 18.003 17.997 0.006 RESID 106 (A): H 8.807 8.807 8.213 0.594 RESID 107 (K): N 115.836 115.836 117.982 -2.146 RESID 107 (K): HA 3.733 3.733 3.783 -0.050 RESID 107 (K): CA 60.462 60.462 59.897 0.565 RESID 107 (K): CB 31.907 31.907 32.139 -0.232 RESID 107 (K): H 7.934 7.934 7.856 0.078 RESID 108 (H): N 120.459 120.459 119.012 1.447 RESID 108 (H): HA 4.212 4.212 4.213 -0.001 RESID 108 (H): CA 59.623 59.623 59.365 0.258 RESID 108 (H): CB 29.838 29.838 29.618 0.220 RESID 108 (H): H 7.254 7.254 7.425 -0.171 RESID 109 (L): N 118.336 118.336 120.505 -2.169 RESID 109 (L): HA 3.640 3.640 3.791 -0.151 RESID 109 (L): CA 56.945 56.945 58.095 -1.150 RESID 109 (L): CB 39.709 39.709 41.637 -1.928 RESID 109 (L): H 8.709 8.709 8.437 0.272 RESID 110 (K): N 118.036 118.036 118.902 -0.866 RESID 110 (K): HA 3.944 3.944 3.911 0.033 RESID 110 (K): CA 58.967 58.967 59.633 -0.666 RESID 110 (K): CB 32.220 32.220 32.242 -0.022 RESID 110 (K): H 7.752 7.752 8.148 -0.396 RESID 111 (T): N 115.985 115.985 116.470 -0.485 RESID 111 (T): HA 3.990 3.990 3.986 0.004 RESID 111 (T): CA 65.921 65.921 66.090 -0.169 RESID 111 (T): CB 68.611 68.611 68.780 -0.169 RESID 111 (T): H 7.832 7.832 7.649 0.183 RESID 112 (I): N 112.606 112.606 114.026 -1.420 RESID 112 (I): HA 4.454 4.454 4.257 0.197 RESID 112 (I): CA 60.922 60.922 60.869 0.053 RESID 112 (I): CB 36.813 36.813 36.748 0.065 RESID 112 (I): H 7.262 7.262 7.499 -0.237 RESID 113 (N): N 116.297 116.297 115.156 1.141 RESID 113 (N): HA 4.576 4.576 4.435 0.141 RESID 113 (N): CA 54.653 54.653 54.694 -0.041 RESID 113 (N): CB 36.497 36.497 37.450 -0.953 RESID 113 (N): H 7.816 7.816 7.768 0.048 RESID 114 (Q): N 117.958 117.958 117.000 0.958 RESID 114 (Q): HA 4.739 4.739 4.496 0.243 RESID 114 (Q): CA 54.079 54.079 54.596 -0.517 RESID 114 (Q): CB 28.840 28.840 27.791 1.048 RESID 114 (Q): H 8.522 8.522 8.330 0.192 RESID 115 (E): N 120.597 120.597 122.125 -1.528 RESID 115 (E): HA 3.646 3.646 3.978 -0.332 RESID 115 (E): CA 59.569 59.569 59.767 -0.198 RESID 115 (E): CB 29.061 29.061 29.147 -0.086 RESID 115 (E): H 8.881 8.881 8.584 0.297 RESID 116 (S): N 115.352 115.352 113.648 1.704 RESID 116 (S): HA 4.250 4.250 4.207 0.043 RESID 116 (S): CA 60.593 60.593 61.398 -0.805 RESID 116 (S): CB 62.231 62.231 62.839 -0.608 RESID 116 (S): H 8.702 8.702 8.646 0.056 RESID 117 (S): N 116.944 116.944 116.956 -0.012 RESID 117 (S): HA 4.461 4.461 4.304 0.157 RESID 117 (S): CA 60.219 60.219 61.045 -0.827 RESID 117 (S): CB 64.116 64.116 63.389 0.727 RESID 117 (S): H 7.963 7.963 7.726 0.237 RESID 118 (I): N 122.505 122.505 121.195 1.310 RESID 118 (I): HA 3.419 3.419 3.582 -0.163 RESID 118 (I): CA 66.227 66.227 65.596 0.631 RESID 118 (I): CB 36.723 36.723 37.629 -0.906 RESID 118 (I): H 7.945 7.945 7.590 0.355 RESID 119 (E): N 119.604 119.604 119.189 0.415 RESID 119 (E): HA 4.244 4.244 4.110 0.134 RESID 119 (E): CA 61.540 61.540 61.425 0.115 RESID 119 (E): CB 26.092 26.092 27.568 -1.476 RESID 119 (E): H 8.244 8.244 8.393 -0.149 RESID 120 (P): HA 4.446 4.446 4.445 0.001 RESID 120 (P): CA 65.583 65.583 65.393 0.190 RESID 120 (P): CB 30.167 30.167 31.433 -1.266 RESID 121 (L): N 120.974 120.974 120.292 0.682 RESID 121 (L): HA 3.990 3.990 4.059 -0.069 RESID 121 (L): CA 58.436 58.436 57.601 0.835 RESID 121 (L): CB 40.988 40.988 41.700 -0.712 RESID 121 (L): H 7.587 7.587 7.803 -0.216 RESID 122 (A): N 121.982 121.982 121.317 0.665 RESID 122 (A): HA 3.743 3.743 3.880 -0.137 RESID 122 (A): CA 55.233 55.233 55.307 -0.074 RESID 122 (A): CB 17.687 17.687 17.895 -0.208 RESID 122 (A): H 8.593 8.593 8.141 0.452 RESID 123 (E): N 120.516 120.516 118.032 2.484 RESID 123 (E): HA 3.862 3.862 3.893 -0.032 RESID 123 (E): CA 59.995 59.995 59.409 0.586 RESID 123 (E): CB 29.298 29.298 29.510 -0.212 RESID 123 (E): H 8.568 8.568 8.258 0.310 RESID 124 (S): N 116.054 116.054 116.066 -0.012 RESID 124 (S): HA 4.367 4.367 4.254 0.113 RESID 124 (S): CA 62.240 62.240 62.335 -0.095 RESID 124 (S): CB 63.074 63.074 62.823 0.251 RESID 124 (S): H 8.282 8.282 8.046 0.236 RESID 125 (I): N 120.575 120.575 121.992 -1.417 RESID 125 (I): HA 3.627 3.627 3.761 -0.134 RESID 125 (I): CA 64.655 64.655 64.420 0.235 RESID 125 (I): CB 37.413 37.413 36.886 0.527 RESID 125 (I): H 8.343 8.343 8.425 -0.082 RESID 126 (T): N 116.459 116.459 116.090 0.369 RESID 126 (T): HA 3.482 3.482 3.958 -0.476 RESID 126 (T): CA 68.679 68.679 67.540 1.139 RESID 126 (T): CB 67.075 67.075 68.067 -0.992 RESID 126 (T): H 8.056 8.056 7.972 0.084 RESID 127 (D): N 120.236 120.236 122.599 -2.363 RESID 127 (D): HA 4.481 4.481 4.567 -0.086 RESID 127 (D): CA 58.322 58.322 57.873 0.449 RESID 127 (D): CB 41.822 41.822 40.955 0.867 RESID 127 (D): H 8.813 8.813 8.066 0.747 RESID 128 (V): N 116.904 116.904 119.469 -2.565 RESID 128 (V): HA 3.677 3.677 3.718 -0.041 RESID 128 (V): CA 66.346 66.346 66.586 -0.240 RESID 128 (V): CB 31.351 31.351 32.056 -0.705 RESID 128 (V): H 7.949 7.949 7.867 0.082 RESID 129 (L): N 121.043 121.043 121.535 -0.492 RESID 129 (L): HA 3.819 3.819 4.094 -0.275 RESID 129 (L): CA 58.742 58.742 58.417 0.325 RESID 129 (L): CB 42.370 42.370 41.882 0.488 RESID 129 (L): H 8.198 8.198 8.225 -0.027 RESID 130 (V): N 114.370 114.370 117.978 -3.608 RESID 130 (V): HA 3.525 3.525 3.740 -0.215 RESID 130 (V): CA 66.004 66.004 66.352 -0.348 RESID 130 (V): CB 31.320 31.320 31.564 -0.244 RESID 130 (V): H 8.858 8.858 8.434 0.424 RESID 131 (R): N 115.890 115.890 120.004 -4.114 RESID 131 (R): HA 4.284 4.284 4.123 0.161 RESID 131 (R): CA 59.255 59.255 59.013 0.242 RESID 131 (R): CB 30.009 30.009 29.953 0.056 RESID 131 (R): H 8.619 8.619 7.820 0.799 RESID 132 (T): N 106.654 106.654 111.371 -4.717 RESID 132 (T): HA 4.464 4.464 4.401 0.063 RESID 132 (T): CA 64.081 64.081 63.561 0.520 RESID 132 (T): CB 69.870 69.870 69.748 0.122 RESID 132 (T): H 7.530 7.530 7.769 -0.239 RESID 133 (K): N 117.426 117.426 122.004 -4.578 RESID 133 (K): HA 5.029 5.029 4.760 0.269 RESID 133 (K): CA 53.009 53.009 54.281 -1.272 RESID 133 (K): CB 31.044 31.044 31.523 -0.479 RESID 133 (K): H 7.691 7.691 7.911 -0.220 RESID 134 (R): N 120.904 120.904 121.320 -0.416 RESID 134 (R): HA 3.679 3.679 3.918 -0.239 RESID 134 (R): CA 61.456 61.456 59.755 1.701 RESID 134 (R): CB 30.261 30.261 29.716 0.545 RESID 134 (R): H 7.341 7.341 7.701 -0.360 RESID 135 (D): N 114.262 114.262 118.363 -4.101 RESID 135 (D): HA 4.238 4.238 4.358 -0.120 RESID 135 (D): CA 57.595 57.595 57.715 -0.120 RESID 135 (D): CB 39.961 39.961 39.870 0.091 RESID 135 (D): H 8.386 8.386 8.658 -0.272 RESID 136 (W): N 121.564 121.564 120.382 1.182 RESID 136 (W): HA 3.858 3.858 4.354 -0.496 RESID 136 (W): CA 62.373 62.373 59.634 2.739 RESID 136 (W): CB 28.807 28.807 29.335 -0.528 RESID 136 (W): H 7.844 7.844 7.623 0.221 RESID 137 (L): N 117.395 117.395 119.185 -1.790 RESID 137 (L): HA 3.461 3.461 3.885 -0.424 RESID 137 (L): CA 58.325 58.325 58.207 0.118 RESID 137 (L): CB 42.979 42.979 41.382 1.597 RESID 137 (L): H 8.623 8.623 8.566 0.057 RESID 138 (V): N 118.341 118.341 118.014 0.327 RESID 138 (V): HA 3.586 3.586 3.852 -0.266 RESID 138 (V): CA 66.501 66.501 65.409 1.092 RESID 138 (V): CB 31.588 31.588 31.754 -0.166 RESID 138 (V): H 8.631 8.631 7.596 1.035 RESID 139 (K): N 122.096 122.096 120.460 1.636 RESID 139 (K): HA 3.941 3.941 4.128 -0.187 RESID 139 (K): CA 58.925 58.925 58.649 0.276 RESID 139 (K): CB 31.752 31.752 32.239 -0.487 RESID 139 (K): H 7.695 7.695 8.318 -0.623 RESID 140 (Q): N 115.416 115.416 115.975 -0.559 RESID 140 (Q): HA 3.970 3.970 4.633 -0.663 RESID 140 (Q): CA 54.309 54.309 54.218 0.091 RESID 140 (Q): CB 27.174 27.174 29.554 -2.380 RESID 140 (Q): H 7.344 7.344 7.947 -0.603 RESID 141 (R): N 110.160 110.160 116.692 -6.532 RESID 141 (R): HA 3.899 3.899 3.975 -0.076 RESID 141 (R): CA 57.400 57.400 56.436 0.964 RESID 141 (R): CB 25.640 25.640 27.634 -1.994 RESID 141 (R): H 7.677 7.677 7.239 0.438 RESID 142 (G): N 107.741 107.741 108.139 -0.398 RESID 142 (G): CA 45.633 45.633 46.588 -0.955 RESID 142 (G): H 8.931 8.931 8.622 0.309 RESID 143 (W): N 123.871 123.871 120.028 3.843 RESID 143 (W): HA 4.273 4.273 4.524 -0.251 RESID 143 (W): CA 59.317 59.317 57.955 1.362 RESID 143 (W): CB 28.435 28.435 29.453 -1.018 RESID 143 (W): H 9.004 9.004 7.735 1.269 RESID 144 (D): N 119.481 119.481 121.229 -1.748 RESID 144 (D): HA 4.553 4.553 4.582 -0.029 RESID 144 (D): CA 57.825 57.825 57.961 -0.136 RESID 144 (D): CB 40.435 40.435 40.919 -0.484 RESID 144 (D): H 8.071 8.071 7.748 0.323 RESID 145 (G): N 109.653 109.653 108.567 1.086 RESID 145 (G): CA 46.856 46.856 47.101 -0.245 RESID 145 (G): H 7.493 7.493 8.572 -1.079 RESID 146 (F): N 124.053 124.053 121.647 2.406 RESID 146 (F): HA 2.455 2.455 3.973 -1.518 RESID 146 (F): CA 60.349 60.349 60.512 -0.163 RESID 146 (F): CB 38.607 38.607 39.162 -0.555 RESID 146 (F): H 7.257 7.257 7.886 -0.629 RESID 147 (V): N 116.525 116.525 117.960 -1.435 RESID 147 (V): HA 3.298 3.298 3.283 0.015 RESID 147 (V): CA 66.080 66.080 65.948 0.132 RESID 147 (V): CB 31.904 31.904 31.128 0.776 RESID 147 (V): H 7.700 7.700 7.477 0.223 RESID 148 (E): N 118.404 118.404 119.606 -1.202 RESID 148 (E): HA 3.985 3.985 4.146 -0.161 RESID 148 (E): CA 58.933 58.933 58.974 -0.041 RESID 148 (E): CB 29.535 29.535 29.110 0.425 RESID 148 (E): H 7.801 7.801 8.230 -0.429 RESID 149 (F): N 120.305 120.305 123.757 -3.452 RESID 149 (F): HA 3.970 3.970 4.157 -0.187 RESID 149 (F): CA 61.341 61.341 61.234 0.107 RESID 149 (F): CB 39.011 39.011 39.278 -0.267 RESID 149 (F): H 8.358 8.358 8.189 0.169 RESID 150 (F): N 112.582 112.582 113.119 -0.537 RESID 150 (F): HA 4.255 4.255 4.157 0.098 RESID 150 (F): CA 59.075 59.075 58.584 0.491 RESID 150 (F): CB 39.487 39.487 38.799 0.688 RESID 150 (F): H 6.927 6.927 7.495 -0.568 RESID 151 (H): N 118.966 118.966 116.737 2.229 RESID 151 (H): HA 4.370 4.370 4.388 -0.018 RESID 151 (H): CA 56.788 56.788 56.124 0.664 RESID 151 (H): CB 28.827 28.827 27.381 1.446 RESID 151 (H): H 7.483 7.483 7.877 -0.394 RESID 152 (V): N 120.499 120.499 117.540 2.959 RESID 152 (V): HA 3.950 3.950 3.920 0.030 RESID 152 (V): CA 62.110 62.110 65.076 -2.966 RESID 152 (V): CB 32.593 32.593 32.312 0.281 RESID 152 (V): H 8.103 8.103 7.975 0.128 RESID 153 (E): N 123.580 123.580 119.026 4.554 RESID 153 (E): HA 4.162 4.162 4.399 -0.237 RESID 153 (E): CA 56.433 56.433 56.778 -0.345 RESID 153 (E): CB 30.101 30.101 30.537 -0.436 RESID 153 (E): H 8.446 8.446 8.019 0.427 RESID 154 (D): N 120.964 120.964 120.093 0.871 RESID 154 (D): HA 4.565 4.565 4.482 0.083 RESID 154 (D): CA 54.106 54.106 54.573 -0.467 RESID 154 (D): CB 40.836 40.836 41.651 -0.815 RESID 154 (D): H 8.325 8.325 8.052 0.273 RESID 155 (L): N 122.311 122.311 116.347 5.964 RESID 155 (L): HA 4.230 4.230 4.319 -0.089 RESID 155 (L): CA 55.340 55.340 54.299 1.041 RESID 155 (L): CB 42.094 42.094 40.636 1.458 RESID 155 (L): H 8.210 8.210 8.412 -0.202 RESID 156 (E): N 120.023 120.023 120.429 -0.406 RESID 156 (E): HA 4.218 4.218 4.576 -0.358 RESID 156 (E): CA 56.831 56.831 56.685 0.146 RESID 156 (E): CB 29.930 29.930 31.953 -2.023 RESID 156 (E): H 8.396 8.396 8.992 -0.596 RESID 157 (G): N 109.371 109.371 109.614 -0.243 RESID 157 (G): CA 45.327 45.327 45.374 -0.047 RESID 157 (G): H 8.323 8.323 8.457 -0.134 RESID 158 (G): N 108.074 108.074 109.907 -1.833 RESID 158 (G): CA 45.061 45.061 44.444 0.617 RESID 158 (G): H 8.226 8.226 7.644 0.582 RESID 159 (H): N 117.875 117.875 121.315 -3.440 RESID 159 (H): HA 4.551 4.551 4.441 0.110 RESID 159 (H): CA 55.600 55.600 56.911 -1.311 RESID 159 (H): CB 29.800 29.800 28.308 1.492 RESID 159 (H): H 8.210 8.210 8.149 0.061 RESID 161 (H): N 125.094 125.094 123.641 1.453 RESID 161 (H): HA 4.585 4.585 4.600 -0.015 RESID 161 (H): H 8.162 8.162 8.331 -0.169 N HA C CA CB H RESID 3 (D): 1.278 -0.070 ----- -0.065 -1.033 -0.087 RESID 4 (E): 2.663 0.177 ----- -0.583 -0.578 -0.089 RESID 5 (L): 1.242 0.282 ----- 0.089 -0.712 0.108 RESID 6 (Y): 4.742 -0.510 ----- 1.354 0.058 0.834 RESID 7 (R): 0.115 -0.185 ----- 1.439 0.483 0.357 RESID 8 (Q): -0.392 -0.070 ----- -0.456 0.157 0.218 RESID 9 (S): -2.891 0.220 ----- 0.473 0.390 -0.270 RESID 10 (L): -3.028 0.051 ----- -0.574 -0.265 0.519 RESID 11 (E): 1.012 -0.039 ----- 0.342 0.082 -0.251 RESID 12 (I): -2.217 -0.428 ----- 0.220 1.467 -0.436 RESID 13 (I): -1.344 -0.226 ----- 0.719 0.288 0.235 RESID 14 (S): -2.454 -0.092 ----- 0.326 -0.738 0.692 RESID 15 (R): -1.173 -0.010 ----- 0.372 -0.289 -0.059 RESID 16 (Y): -2.602 -0.153 ----- -0.099 0.300 0.097 RESID 17 (L): -0.244 -0.305 ----- 1.341 -1.168 0.050 RESID 18 (R): -3.019 -0.067 ----- 1.775 0.584 0.255 RESID 19 (E): 1.227 -0.028 ----- -0.079 0.842 -0.276 RESID 20 (Q): 1.803 -0.256 ----- 0.469 0.622 0.355 RESID 21 (A): -1.814 -0.101 ----- 0.065 1.060 0.347 RESID 22 (T): -5.908 0.103 ----- -1.141 0.749 -0.068 RESID 23 (G): 1.041 ----- ----- 0.642 ----- 0.154 RESID 24 (A): 1.967 -0.022 ----- -0.481 -1.190 0.194 RESID 25 (K): 0.443 -0.160 ----- -0.241 0.360 0.149 RESID 26 (D): 2.271 0.075 ----- -0.919 0.406 0.281 RESID 27 (T): 3.423 -0.140 ----- -0.605 -0.197 0.299 RESID 28 (K): 3.434 -0.223 ----- 1.638 -1.963 0.724 RESID 29 (P): ----- -0.089 ----- 0.599 -0.537 ----- RESID 30 (M): 2.843 -0.307 ----- 1.182 0.753 0.356 RESID 31 (G): 4.410 ----- ----- 0.684 ----- 0.510 RESID 32 (R): 1.825 0.176 ----- -1.607 -0.062 -0.333 RESID 33 (S): 6.579 -0.096 ----- 0.517 -0.430 0.837 RESID 34 (G): -1.206 ----- ----- -0.386 ----- 0.211 RESID 35 (A): -3.928 0.340 ----- -0.490 0.072 0.219 RESID 36 (T): 2.253 -0.113 ----- 0.358 -0.441 0.270 RESID 37 (S): 1.251 -0.306 ----- 1.287 -0.310 0.541 RESID 38 (R): -2.441 -0.189 ----- 1.428 -0.237 0.085 RESID 39 (K): -0.284 0.107 ----- -0.486 1.000 -0.461 RESID 40 (A): 2.267 -0.137 ----- 0.576 0.294 1.386 RESID 41 (L): -0.197 0.079 ----- -0.004 -0.155 0.598 RESID 42 (E): 2.241 -0.127 ----- 0.357 0.053 -0.015 RESID 43 (T): -1.001 -0.267 ----- 0.812 -0.418 0.121 RESID 44 (L): 1.461 -0.253 ----- 0.004 -0.155 0.168 RESID 45 (R): -0.368 -0.284 ----- 0.544 0.682 0.612 RESID 46 (R): -1.729 0.022 ----- -0.211 0.309 -0.247 RESID 47 (V): -0.226 -0.210 ----- -0.617 0.324 0.817 RESID 48 (G): 0.701 ----- ----- -0.658 ----- 0.200 RESID 49 (D): -1.017 0.043 ----- -0.442 0.165 -0.692 RESID 50 (G): -0.628 ----- ----- -0.323 ----- -0.215 RESID 51 (V): -1.195 0.329 ----- -0.075 0.120 0.039 RESID 52 (Q): -0.085 -0.098 ----- 0.964 1.057 -0.139 RESID 53 (R): -2.639 0.034 ----- -0.372 -0.150 -0.235 RESID 54 (N): 0.315 -0.103 ----- -0.888 -0.447 -0.031 RESID 55 (H): -3.475 0.240 ----- -1.637 -1.533 -0.928 RESID 56 (E): 1.320 -0.068 ----- 1.280 0.808 -0.943 RESID 57 (T): -0.722 -0.085 ----- 0.936 -0.524 0.125 RESID 58 (A): 2.922 -0.010 ----- 0.283 -0.437 0.396 RESID 59 (F): 1.028 0.321 ----- -2.221 -3.396 0.992 RESID 60 (Q): 1.079 0.084 ----- 0.066 0.273 -0.195 RESID 61 (G): 0.204 ----- ----- 0.265 ----- -0.025 RESID 62 (M): 1.841 -0.378 ----- 0.823 0.590 0.363 RESID 63 (L): -1.252 0.167 ----- -1.053 1.074 -0.407 RESID 64 (R): -0.351 -0.038 ----- -0.115 -0.356 -0.414 RESID 65 (K): -0.694 -0.214 ----- 0.249 -0.414 -0.351 RESID 66 (L): -1.566 -0.100 ----- -0.804 0.608 0.030 RESID 67 (D): 0.624 0.117 ----- -0.871 -0.575 0.087 RESID 68 (I): -2.425 -0.156 ----- -0.075 1.113 -0.340 RESID 69 (K): -0.961 0.078 ----- 0.602 1.128 0.878 RESID 70 (N): -0.555 -0.099 ----- -0.014 -0.805 -0.277 RESID 71 (E): -1.612 0.025 ----- -0.497 -0.018 -0.193 RESID 72 (D): 1.864 0.100 ----- -0.754 -0.215 -0.083 RESID 73 (D): 0.075 0.105 ----- -0.899 1.412 0.260 RESID 74 (V): -2.873 0.120 ----- -1.067 -0.467 0.244 RESID 75 (K): 0.924 0.150 ----- -0.373 -0.223 -0.109 RESID 76 (S): -0.687 0.133 ----- -0.826 -0.070 0.095 RESID 77 (L): -0.870 0.227 ----- -0.993 0.322 -0.477 RESID 78 (S): 1.183 -0.066 ----- 0.789 -0.760 0.310 RESID 79 (R): -1.346 -0.086 ----- 0.428 0.253 -0.046 RESID 80 (V): -4.097 0.252 ----- -2.300 0.594 0.128 RESID 81 (M): -0.394 -0.085 ----- 0.662 1.153 -0.074 RESID 82 (I): -1.717 -0.082 ----- -1.359 0.453 0.036 RESID 83 (H): 1.178 -0.089 ----- -1.017 0.044 0.148 RESID 84 (V): -2.328 -0.086 ----- -0.799 1.224 -0.479 RESID 85 (F): -0.443 -0.042 ----- -0.147 2.349 0.337 RESID 86 (S): -1.385 -0.110 ----- 1.028 0.787 -0.336 RESID 87 (D): -1.257 0.023 ----- -1.998 -0.667 -0.032 RESID 88 (G): 1.213 ----- ----- 0.378 ----- -0.252 RESID 89 (V): -1.086 -0.302 ----- 1.348 -0.566 0.190 RESID 90 (T): 1.492 -0.471 ----- 1.980 1.216 -0.097 RESID 91 (N): ----- -0.286 ----- -0.087 -0.633 1.420 RESID 92 (W): -5.597 0.521 ----- 0.860 1.303 0.824 RESID 93 (G): -0.074 ----- ----- 0.648 ----- 0.447 RESID 94 (R): 2.426 -0.148 ----- -0.016 0.279 0.426 RESID 95 (I): -0.415 -0.313 ----- 2.240 0.691 -0.196 RESID 96 (V): -1.461 0.134 ----- -0.219 -0.245 1.070 RESID 97 (T): 4.631 -0.223 ----- 1.493 -1.447 0.645 RESID 98 (L): -0.885 -0.264 ----- 0.685 -0.642 0.076 RESID 99 (I): 0.127 -0.170 ----- 0.597 0.810 0.199 RESID 100 (S): -0.589 -0.095 ----- 1.280 -0.529 0.286 RESID 101 (F): 0.643 -0.528 ----- 0.662 -1.073 0.051 RESID 102 (G): -0.823 ----- ----- 1.223 ----- 0.087 RESID 103 (A): -0.011 -0.095 ----- 1.053 0.112 0.327 RESID 104 (F): 0.854 -0.123 ----- 0.484 0.589 -0.047 RESID 105 (V): 1.136 -0.148 ----- -0.182 -0.210 0.336 RESID 106 (A): 0.693 -0.111 ----- 0.063 0.006 0.594 RESID 107 (K): -2.146 -0.050 ----- 0.565 -0.232 0.078 RESID 108 (H): 1.447 -0.001 ----- 0.258 0.220 -0.171 RESID 109 (L): -2.169 -0.151 ----- -1.150 -1.928 0.272 RESID 110 (K): -0.866 0.033 ----- -0.666 -0.022 -0.396 RESID 111 (T): -0.485 0.004 ----- -0.169 -0.169 0.183 RESID 112 (I): -1.420 0.197 ----- 0.053 0.065 -0.237 RESID 113 (N): 1.141 0.141 ----- -0.041 -0.953 0.048 RESID 114 (Q): 0.958 0.243 ----- -0.517 1.048 0.192 RESID 115 (E): -1.528 -0.332 ----- -0.198 -0.086 0.297 RESID 116 (S): 1.704 0.043 ----- -0.805 -0.608 0.056 RESID 117 (S): -0.012 0.157 ----- -0.827 0.727 0.237 RESID 118 (I): 1.310 -0.163 ----- 0.631 -0.906 0.355 RESID 119 (E): 0.415 0.134 ----- 0.115 -1.476 -0.149 RESID 120 (P): ----- 0.001 ----- 0.190 -1.266 ----- RESID 121 (L): 0.682 -0.069 ----- 0.835 -0.712 -0.216 RESID 122 (A): 0.665 -0.137 ----- -0.074 -0.208 0.452 RESID 123 (E): 2.484 -0.032 ----- 0.586 -0.212 0.310 RESID 124 (S): -0.012 0.113 ----- -0.095 0.251 0.236 RESID 125 (I): -1.417 -0.134 ----- 0.235 0.527 -0.082 RESID 126 (T): 0.369 -0.476 ----- 1.139 -0.992 0.084 RESID 127 (D): -2.363 -0.086 ----- 0.449 0.867 0.747 RESID 128 (V): -2.565 -0.041 ----- -0.240 -0.705 0.082 RESID 129 (L): -0.492 -0.275 ----- 0.325 0.488 -0.027 RESID 130 (V): -3.608 -0.215 ----- -0.348 -0.244 0.424 RESID 131 (R): -4.114 0.161 ----- 0.242 0.056 0.799 RESID 132 (T): -4.717 0.063 ----- 0.520 0.122 -0.239 RESID 133 (K): -4.578 0.269 ----- -1.272 -0.479 -0.220 RESID 134 (R): -0.416 -0.239 ----- 1.701 0.545 -0.360 RESID 135 (D): -4.101 -0.120 ----- -0.120 0.091 -0.272 RESID 136 (W): 1.182 -0.496 ----- 2.739 -0.528 0.221 RESID 137 (L): -1.790 -0.424 ----- 0.118 1.597 0.057 RESID 138 (V): 0.327 -0.266 ----- 1.092 -0.166 1.035 RESID 139 (K): 1.636 -0.187 ----- 0.276 -0.487 -0.623 RESID 140 (Q): -0.559 -0.663 ----- 0.091 -2.380 -0.603 RESID 141 (R): -6.532 -0.076 ----- 0.964 -1.994 0.438 RESID 142 (G): -0.398 ----- ----- -0.955 ----- 0.309 RESID 143 (W): 3.843 -0.251 ----- 1.362 -1.018 1.269 RESID 144 (D): -1.748 -0.029 ----- -0.136 -0.484 0.323 RESID 145 (G): 1.086 ----- ----- -0.245 ----- -1.079 RESID 146 (F): 2.406 -1.518 ----- -0.163 -0.555 -0.629 RESID 147 (V): -1.435 0.015 ----- 0.132 0.776 0.223 RESID 148 (E): -1.202 -0.161 ----- -0.041 0.425 -0.429 RESID 149 (F): -3.452 -0.187 ----- 0.107 -0.267 0.169 RESID 150 (F): -0.537 0.098 ----- 0.491 0.688 -0.568 RESID 151 (H): 2.229 -0.018 ----- 0.664 1.446 -0.394 RESID 152 (V): 2.959 0.030 ----- -2.966 0.281 0.128 RESID 153 (E): 4.554 -0.237 ----- -0.345 -0.436 0.427 RESID 154 (D): 0.871 0.083 ----- -0.467 -0.815 0.273 RESID 155 (L): 5.964 -0.089 ----- 1.041 1.458 -0.202 RESID 156 (E): -0.406 -0.358 ----- 0.146 -2.023 -0.596 RESID 157 (G): -0.243 ----- ----- -0.047 ----- -0.134 RESID 158 (G): -1.833 ----- ----- 0.617 ----- 0.582 RESID 159 (H): -3.440 0.110 ----- -1.311 1.492 0.061 RESID 161 (H): 1.453 -0.015 ----- ----- ----- -0.169 DATA CS_STAT_INFO N RMS: 2.222 ppm Count: 155 Average Difference: 0.172 +/- 2.222 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 172 Average Difference: 0.034 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.882 ppm Count: 158 Average Difference: -0.102 +/- 0.879 ppm DATA CS_STAT_INFO CB RMS: 0.858 ppm Count: 145 Average Difference: 0.038 +/- 0.860 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 156 Average Difference: -0.107 +/- 0.428 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.333 4.333 4.513 -0.180 RESID 2 (E): CA 56.183 56.183 55.324 0.859 RESID 2 (E): CB 30.150 30.150 30.923 -0.773 RESID 3 (D): N 122.553 122.553 120.129 2.424 RESID 3 (D): HA 4.729 4.729 4.619 0.110 RESID 3 (D): CA 53.659 53.659 53.427 0.232 RESID 3 (D): CB 41.319 41.319 43.093 -1.774 RESID 3 (D): H 8.437 8.437 8.322 0.115 RESID 4 (E): N 125.121 125.121 123.697 1.424 RESID 4 (E): HA 4.235 4.235 4.118 0.117 RESID 4 (E): CA 58.915 58.915 59.617 -0.702 RESID 4 (E): CB 29.274 29.274 29.567 -0.293 RESID 4 (E): H 8.726 8.726 8.878 -0.152 RESID 5 (L): N 120.976 120.976 119.728 1.248 RESID 5 (L): HA 4.517 4.517 4.240 0.277 RESID 5 (L): CA 57.939 57.939 57.535 0.404 RESID 5 (L): CB 40.917 40.917 41.913 -0.996 RESID 5 (L): H 8.381 8.381 8.567 -0.186 RESID 6 (Y): N 123.977 123.977 119.862 4.115 RESID 6 (Y): HA 3.865 3.865 4.154 -0.289 RESID 6 (Y): CA 62.721 62.721 61.929 0.792 RESID 6 (Y): CB 38.475 38.475 38.234 0.241 RESID 6 (Y): H 8.342 8.342 7.658 0.684 RESID 7 (R): N 118.301 118.301 119.242 -0.941 RESID 7 (R): HA 3.828 3.828 4.146 -0.318 RESID 7 (R): CA 59.619 59.619 58.834 0.785 RESID 7 (R): CB 29.720 29.720 29.774 -0.054 RESID 7 (R): H 8.452 8.452 8.720 -0.268 RESID 8 (Q): N 119.421 119.421 119.541 -0.120 RESID 8 (Q): HA 3.944 3.944 4.006 -0.062 RESID 8 (Q): CA 58.827 58.827 59.660 -0.833 RESID 8 (Q): CB 28.918 28.918 28.585 0.333 RESID 8 (Q): H 8.894 8.894 8.262 0.632 RESID 9 (S): N 113.384 113.384 116.891 -3.507 RESID 9 (S): HA 4.007 4.007 4.070 -0.063 RESID 9 (S): CA 62.117 62.117 62.086 0.031 RESID 9 (S): CB 63.544 63.544 63.148 0.396 RESID 9 (S): H 8.018 8.018 7.910 0.108 RESID 10 (L): N 121.112 121.112 124.243 -3.131 RESID 10 (L): HA 4.130 4.130 4.147 -0.017 RESID 10 (L): CA 57.022 57.022 57.877 -0.855 RESID 10 (L): CB 41.146 41.146 41.728 -0.582 RESID 10 (L): H 8.599 8.599 8.493 0.106 RESID 11 (E): N 120.653 120.653 119.997 0.656 RESID 11 (E): HA 3.914 3.914 3.981 -0.067 RESID 11 (E): CA 59.627 59.627 59.794 -0.167 RESID 11 (E): CB 29.298 29.298 29.688 -0.390 RESID 11 (E): H 7.806 7.806 8.191 -0.385 RESID 12 (I): N 117.297 117.297 119.889 -2.592 RESID 12 (I): HA 3.121 3.121 3.532 -0.411 RESID 12 (I): CA 65.774 65.774 65.747 0.027 RESID 12 (I): CB 39.143 39.143 37.657 1.486 RESID 12 (I): H 7.401 7.401 7.855 -0.454 RESID 13 (I): N 117.560 117.560 119.276 -1.716 RESID 13 (I): HA 3.302 3.302 3.558 -0.256 RESID 13 (I): CA 66.420 66.420 65.657 0.763 RESID 13 (I): CB 37.714 37.714 37.512 0.202 RESID 13 (I): H 8.378 8.378 8.325 0.053 RESID 14 (S): N 113.892 113.892 116.195 -2.303 RESID 14 (S): HA 3.889 3.889 3.998 -0.109 RESID 14 (S): CA 62.310 62.310 62.097 0.213 RESID 14 (S): CB 62.282 62.282 63.132 -0.850 RESID 14 (S): H 9.048 9.048 8.375 0.673 RESID 15 (R): N 118.890 118.890 121.146 -2.256 RESID 15 (R): HA 4.033 4.033 4.020 0.013 RESID 15 (R): CA 59.496 59.496 59.398 0.098 RESID 15 (R): CB 29.727 29.727 30.086 -0.359 RESID 15 (R): H 7.655 7.655 8.196 -0.541 RESID 16 (Y): N 119.757 119.757 121.658 -1.901 RESID 16 (Y): HA 4.146 4.146 4.129 0.017 RESID 16 (Y): CA 61.265 61.265 60.916 0.349 RESID 16 (Y): CB 38.495 38.495 38.052 0.443 RESID 16 (Y): H 8.351 8.351 8.195 0.156 RESID 17 (L): N 118.494 118.494 119.145 -0.651 RESID 17 (L): HA 3.375 3.375 3.499 -0.124 RESID 17 (L): CA 59.627 59.627 58.529 1.098 RESID 17 (L): CB 39.949 39.949 41.169 -1.220 RESID 17 (L): H 8.578 8.578 8.428 0.150 RESID 18 (R): N 115.962 115.962 118.479 -2.517 RESID 18 (R): HA 3.858 3.858 3.857 0.001 RESID 18 (R): CA 60.233 60.233 59.920 0.313 RESID 18 (R): CB 29.993 29.993 30.080 -0.087 RESID 18 (R): H 8.044 8.044 7.825 0.219 RESID 19 (E): N 120.998 120.998 119.514 1.484 RESID 19 (E): HA 4.153 4.153 4.190 -0.037 RESID 19 (E): CA 58.857 58.857 58.717 0.140 RESID 19 (E): CB 29.661 29.661 28.896 0.765 RESID 19 (E): H 8.268 8.268 8.753 -0.485 RESID 20 (Q): N 119.903 119.903 119.875 0.028 RESID 20 (Q): HA 3.715 3.715 4.075 -0.360 RESID 20 (Q): CA 58.008 58.008 58.153 -0.145 RESID 20 (Q): CB 28.666 28.666 28.147 0.519 RESID 20 (Q): H 8.193 8.193 8.284 -0.091 RESID 21 (A): N 117.771 117.771 120.792 -3.021 RESID 21 (A): HA 3.985 3.985 4.174 -0.189 RESID 21 (A): CA 54.397 54.397 54.495 -0.098 RESID 21 (A): CB 20.022 20.022 18.813 1.209 RESID 21 (A): H 7.883 7.883 7.537 0.346 RESID 22 (T): N 103.721 103.721 108.959 -5.238 RESID 22 (T): HA 4.279 4.279 4.212 0.067 RESID 22 (T): CA 62.357 62.357 63.041 -0.684 RESID 22 (T): CB 71.071 71.071 70.682 0.389 RESID 22 (T): H 8.024 8.024 8.152 -0.128 RESID 23 (G): N 111.610 111.610 111.324 0.286 RESID 23 (G): CA 45.574 45.574 45.195 0.379 RESID 23 (G): H 8.155 8.155 8.052 0.103 RESID 24 (A): N 123.004 123.004 123.301 -0.297 RESID 24 (A): HA 4.526 4.526 4.714 -0.188 RESID 24 (A): CA 50.763 50.763 51.302 -0.539 RESID 24 (A): CB 20.186 20.186 21.090 -0.904 RESID 24 (A): H 7.763 7.763 7.624 0.139 RESID 25 (K): N 121.392 121.392 122.507 -1.115 RESID 25 (K): HA 4.181 4.181 4.231 -0.050 RESID 25 (K): CA 55.729 55.729 56.274 -0.545 RESID 25 (K): CB 33.175 33.175 32.874 0.301 RESID 25 (K): H 8.349 8.349 8.361 -0.012 RESID 26 (D): N 124.433 124.433 119.943 4.490 RESID 26 (D): HA 4.618 4.618 4.680 -0.062 RESID 26 (D): CA 53.735 53.735 54.393 -0.658 RESID 26 (D): CB 41.402 41.402 41.315 0.087 RESID 26 (D): H 8.803 8.803 8.487 0.316 RESID 27 (T): N 116.332 116.332 113.842 2.490 RESID 27 (T): HA 4.249 4.249 4.292 -0.043 RESID 27 (T): CA 61.268 61.268 62.443 -1.175 RESID 27 (T): CB 68.993 68.993 68.790 0.203 RESID 27 (T): H 8.363 8.363 8.361 0.002 RESID 28 (K): N 125.551 125.551 121.970 3.581 RESID 28 (K): HA 4.437 4.437 4.740 -0.303 RESID 28 (K): CA 55.188 55.188 53.571 1.617 RESID 28 (K): CB 31.409 31.409 33.099 -1.690 RESID 28 (K): H 8.346 8.346 7.649 0.698 RESID 29 (P): HA 4.392 4.392 4.392 0.000 RESID 29 (P): CA 63.164 63.164 62.738 0.426 RESID 29 (P): CB 31.904 31.904 32.186 -0.282 RESID 30 (M): N 121.136 121.136 118.275 2.861 RESID 30 (M): HA 4.381 4.381 4.612 -0.231 RESID 30 (M): CA 55.229 55.229 54.073 1.156 RESID 30 (M): CB 33.819 33.819 33.599 0.220 RESID 30 (M): H 8.585 8.585 8.056 0.529 RESID 31 (G): N 109.849 109.849 106.080 3.769 RESID 31 (G): CA 44.983 44.983 44.207 0.776 RESID 31 (G): H 8.930 8.930 8.170 0.760 RESID 32 (R): N 121.001 121.001 119.046 1.955 RESID 32 (R): HA 4.239 4.239 3.992 0.247 RESID 32 (R): CA 56.755 56.755 58.009 -1.254 RESID 32 (R): CB 30.110 30.110 29.671 0.439 RESID 32 (R): H 8.447 8.447 8.704 -0.257 RESID 33 (S): N 119.991 119.991 114.057 5.934 RESID 33 (S): HA 4.386 4.386 4.511 -0.125 RESID 33 (S): CA 58.502 58.502 59.652 -1.150 RESID 33 (S): CB 62.609 62.609 63.844 -1.235 RESID 33 (S): H 8.667 8.667 8.016 0.651 RESID 34 (G): N 108.582 108.582 109.389 -0.807 RESID 34 (G): CA 46.637 46.637 46.360 0.277 RESID 34 (G): H 8.216 8.216 8.203 0.013 RESID 35 (A): N 123.445 123.445 126.755 -3.310 RESID 35 (A): HA 4.193 4.193 4.048 0.145 RESID 35 (A): CA 54.770 54.770 55.392 -0.622 RESID 35 (A): CB 18.437 18.437 18.642 -0.205 RESID 35 (A): H 8.506 8.506 8.244 0.262 RESID 36 (T): N 115.716 115.716 113.268 2.448 RESID 36 (T): HA 3.919 3.919 3.952 -0.033 RESID 36 (T): CA 67.249 67.249 66.722 0.527 RESID 36 (T): CB 68.225 68.225 68.409 -0.184 RESID 36 (T): H 8.262 8.262 8.422 -0.160 RESID 37 (S): N 117.911 117.911 116.897 1.014 RESID 37 (S): HA 3.869 3.869 4.181 -0.312 RESID 37 (S): CA 62.333 62.333 60.916 1.417 RESID 37 (S): CB 62.333 62.333 62.657 -0.324 RESID 37 (S): H 8.389 8.389 7.462 0.927 RESID 38 (R): N 120.924 120.924 122.206 -1.282 RESID 38 (R): HA 3.901 3.901 3.981 -0.080 RESID 38 (R): CA 59.923 59.923 59.530 0.393 RESID 38 (R): CB 29.759 29.759 30.237 -0.478 RESID 38 (R): H 8.278 8.278 8.193 0.085 RESID 39 (K): N 119.172 119.172 119.050 0.122 RESID 39 (K): HA 4.151 4.151 4.318 -0.167 RESID 39 (K): CA 59.086 59.086 59.471 -0.385 RESID 39 (K): CB 32.807 32.807 32.244 0.563 RESID 39 (K): H 7.930 7.930 8.281 -0.351 RESID 40 (A): N 125.586 125.586 122.685 2.901 RESID 40 (A): HA 4.175 4.175 4.231 -0.056 RESID 40 (A): CA 55.633 55.633 55.128 0.505 RESID 40 (A): CB 18.675 18.675 18.307 0.368 RESID 40 (A): H 9.192 9.192 8.062 1.130 RESID 41 (L): N 120.080 120.080 120.187 -0.107 RESID 41 (L): HA 3.930 3.930 3.833 0.097 RESID 41 (L): CA 58.169 58.169 57.994 0.175 RESID 41 (L): CB 41.683 41.683 41.695 -0.012 RESID 41 (L): H 8.209 8.209 7.617 0.592 RESID 42 (E): N 117.875 117.875 116.936 0.939 RESID 42 (E): HA 3.977 3.977 3.950 0.027 RESID 42 (E): CA 59.335 59.335 59.180 0.155 RESID 42 (E): CB 29.176 29.176 28.968 0.208 RESID 42 (E): H 8.197 8.197 8.581 -0.384 RESID 43 (T): N 116.912 116.912 117.202 -0.290 RESID 43 (T): HA 3.793 3.793 4.039 -0.246 RESID 43 (T): CA 67.517 67.517 66.064 1.454 RESID 43 (T): CB 68.089 68.089 68.564 -0.475 RESID 43 (T): H 8.183 8.183 7.764 0.419 RESID 44 (L): N 123.099 123.099 121.675 1.424 RESID 44 (L): HA 3.699 3.699 3.777 -0.078 RESID 44 (L): CA 58.261 58.261 58.056 0.205 RESID 44 (L): CB 40.988 40.988 41.166 -0.178 RESID 44 (L): H 8.509 8.509 8.255 0.254 RESID 45 (R): N 116.885 116.885 116.941 -0.056 RESID 45 (R): HA 4.125 4.125 4.204 -0.079 RESID 45 (R): CA 59.617 59.617 59.306 0.311 RESID 45 (R): CB 30.423 30.423 29.580 0.843 RESID 45 (R): H 8.398 8.398 7.871 0.527 RESID 46 (R): N 117.297 117.297 120.480 -3.183 RESID 46 (R): HA 4.229 4.229 4.140 0.089 RESID 46 (R): CA 58.427 58.427 59.027 -0.600 RESID 46 (R): CB 30.408 30.408 30.519 -0.111 RESID 46 (R): H 7.421 7.421 7.573 -0.152 RESID 47 (V): N 114.304 114.304 114.345 -0.041 RESID 47 (V): HA 4.094 4.094 4.141 -0.047 RESID 47 (V): CA 63.242 63.242 64.827 -1.585 RESID 47 (V): CB 32.378 32.378 31.435 0.943 RESID 47 (V): H 8.515 8.515 8.167 0.348 RESID 48 (G): N 110.132 110.132 109.029 1.103 RESID 48 (G): CA 46.588 46.588 47.281 -0.693 RESID 48 (G): H 8.890 8.890 8.388 0.502 RESID 49 (D): N 121.292 121.292 123.500 -2.208 RESID 49 (D): HA 4.456 4.456 4.530 -0.074 RESID 49 (D): CA 57.787 57.787 57.816 -0.029 RESID 49 (D): CB 40.912 40.912 40.828 0.084 RESID 49 (D): H 7.392 7.392 8.027 -0.635 RESID 50 (G): N 106.682 106.682 108.253 -1.571 RESID 50 (G): CA 46.932 46.932 47.446 -0.514 RESID 50 (G): H 8.132 8.132 7.697 0.435 RESID 51 (V): N 121.747 121.747 122.618 -0.871 RESID 51 (V): HA 3.944 3.944 3.705 0.239 RESID 51 (V): CA 66.355 66.355 66.521 -0.166 RESID 51 (V): CB 31.594 31.594 31.503 0.091 RESID 51 (V): H 7.476 7.476 7.733 -0.257 RESID 52 (Q): N 118.494 118.494 119.016 -0.522 RESID 52 (Q): HA 3.913 3.913 4.076 -0.163 RESID 52 (Q): CA 60.391 60.391 59.511 0.880 RESID 52 (Q): CB 29.682 29.682 28.800 0.882 RESID 52 (Q): H 8.439 8.439 8.191 0.248 RESID 53 (R): N 116.807 116.807 118.406 -1.599 RESID 53 (R): HA 4.163 4.163 4.112 0.051 RESID 53 (R): CA 59.086 59.086 59.702 -0.616 RESID 53 (R): CB 30.009 30.009 30.220 -0.211 RESID 53 (R): H 7.873 7.873 8.399 -0.526 RESID 54 (N): N 116.356 116.356 116.118 0.238 RESID 54 (N): HA 4.448 4.448 4.647 -0.199 RESID 54 (N): CA 54.694 54.694 55.329 -0.635 RESID 54 (N): CB 38.302 38.302 38.554 -0.252 RESID 54 (N): H 8.123 8.123 7.858 0.265 RESID 55 (H): N 114.809 114.809 118.813 -4.004 RESID 55 (H): HA 4.504 4.504 4.203 0.301 RESID 55 (H): CA 55.949 55.949 57.925 -1.976 RESID 55 (H): CB 28.341 28.341 29.709 -1.368 RESID 55 (H): H 7.558 7.558 8.444 -0.886 RESID 56 (E): N 121.943 121.943 120.662 1.281 RESID 56 (E): HA 3.640 3.640 3.770 -0.130 RESID 56 (E): CA 61.360 61.360 60.218 1.142 RESID 56 (E): CB 30.006 30.006 29.381 0.625 RESID 56 (E): H 7.071 7.071 8.298 -1.227 RESID 57 (T): N 112.827 112.827 113.588 -0.761 RESID 57 (T): HA 3.984 3.984 4.135 -0.151 RESID 57 (T): CA 66.247 66.247 65.144 1.103 RESID 57 (T): CB 68.002 68.002 68.532 -0.530 RESID 57 (T): H 8.324 8.324 8.317 0.007 RESID 58 (A): N 126.520 126.520 124.194 2.326 RESID 58 (A): HA 4.147 4.147 4.118 0.029 RESID 58 (A): CA 54.707 54.707 54.565 0.142 RESID 58 (A): CB 17.734 17.734 18.041 -0.307 RESID 58 (A): H 7.910 7.910 7.366 0.544 RESID 59 (F): N 119.326 119.326 118.042 1.284 RESID 59 (F): HA 4.518 4.518 4.122 0.396 RESID 59 (F): CA 56.946 56.946 59.282 -2.336 RESID 59 (F): CB 34.583 34.583 37.790 -3.207 RESID 59 (F): H 9.017 9.017 8.072 0.945 RESID 60 (Q): N 119.670 119.670 117.991 1.679 RESID 60 (Q): HA 4.232 4.232 4.212 0.020 RESID 60 (Q): CA 59.359 59.359 59.420 -0.061 RESID 60 (Q): CB 28.009 28.009 27.889 0.120 RESID 60 (Q): H 8.678 8.678 8.679 -0.001 RESID 61 (G): N 106.140 106.140 106.057 0.083 RESID 61 (G): CA 47.085 47.085 46.960 0.125 RESID 61 (G): H 7.975 7.975 7.911 0.064 RESID 62 (M): N 120.973 120.973 119.632 1.341 RESID 62 (M): HA 4.080 4.080 4.458 -0.378 RESID 62 (M): CA 58.752 58.752 57.504 1.248 RESID 62 (M): CB 33.824 33.824 33.099 0.725 RESID 62 (M): H 8.007 8.007 7.645 0.362 RESID 63 (L): N 119.043 119.043 122.698 -3.655 RESID 63 (L): HA 4.139 4.139 3.989 0.150 RESID 63 (L): CA 57.645 57.645 58.397 -0.752 RESID 63 (L): CB 42.173 42.173 41.778 0.395 RESID 63 (L): H 8.394 8.394 8.852 -0.458 RESID 64 (R): N 117.294 117.294 114.273 3.021 RESID 64 (R): HA 4.090 4.090 4.133 -0.043 RESID 64 (R): CA 58.551 58.551 58.110 0.441 RESID 64 (R): CB 29.772 29.772 30.251 -0.479 RESID 64 (R): H 7.912 7.912 7.967 -0.055 RESID 65 (K): N 116.840 116.840 117.204 -0.364 RESID 65 (K): HA 4.165 4.165 4.513 -0.348 RESID 65 (K): CA 57.175 57.175 56.685 0.490 RESID 65 (K): CB 32.299 32.299 32.416 -0.117 RESID 65 (K): H 7.506 7.506 7.742 -0.236 RESID 66 (L): N 119.257 119.257 120.627 -1.370 RESID 66 (L): HA 4.232 4.232 4.266 -0.034 RESID 66 (L): CA 55.442 55.442 56.641 -1.199 RESID 66 (L): CB 43.042 43.042 42.809 0.233 RESID 66 (L): H 7.736 7.736 7.508 0.228 RESID 67 (D): N 119.743 119.743 114.331 5.412 RESID 67 (D): HA 4.457 4.457 4.191 0.266 RESID 67 (D): CA 53.850 53.850 57.146 -3.296 RESID 67 (D): CB 40.195 40.195 40.731 -0.536 RESID 67 (D): H 8.068 8.068 8.232 -0.164 RESID 68 (I): N 120.055 120.055 117.489 2.566 RESID 68 (I): HA 3.870 3.870 3.859 0.011 RESID 68 (I): CA 61.524 61.524 62.066 -0.543 RESID 68 (I): CB 37.986 37.986 37.001 0.985 RESID 68 (I): H 8.275 8.275 8.285 -0.010 RESID 69 (K): N 126.186 126.186 122.913 3.273 RESID 69 (K): HA 4.481 4.481 4.389 0.092 RESID 69 (K): CA 56.304 56.304 56.169 0.135 RESID 69 (K): CB 34.136 34.136 33.898 0.238 RESID 69 (K): H 9.722 9.722 9.036 0.686 RESID 70 (N): N 115.056 115.056 116.889 -1.833 RESID 70 (N): HA 4.700 4.700 4.794 -0.094 RESID 70 (N): CA 51.977 51.977 52.185 -0.208 RESID 70 (N): CB 39.474 39.474 40.195 -0.721 RESID 70 (N): H 7.959 7.959 8.188 -0.229 RESID 71 (E): N 118.214 118.214 119.420 -1.206 RESID 71 (E): HA 3.967 3.967 3.891 0.076 RESID 71 (E): CA 59.354 59.354 59.869 -0.515 RESID 71 (E): CB 29.520 29.520 29.582 -0.062 RESID 71 (E): H 8.831 8.831 8.850 -0.019 RESID 72 (D): N 120.319 120.319 119.116 1.203 RESID 72 (D): HA 4.422 4.422 4.324 0.098 RESID 72 (D): CA 57.036 57.036 57.708 -0.672 RESID 72 (D): CB 39.945 39.945 40.730 -0.785 RESID 72 (D): H 8.167 8.167 8.673 -0.506 RESID 73 (D): N 119.793 119.793 119.475 0.318 RESID 73 (D): HA 4.521 4.521 4.389 0.132 RESID 73 (D): CA 56.337 56.337 57.265 -0.928 RESID 73 (D): CB 41.927 41.927 40.603 1.324 RESID 73 (D): H 8.153 8.153 7.810 0.343 RESID 74 (V): N 117.572 117.572 120.518 -2.946 RESID 74 (V): HA 3.714 3.714 3.599 0.115 RESID 74 (V): CA 65.498 65.498 66.558 -1.060 RESID 74 (V): CB 31.077 31.077 31.590 -0.513 RESID 74 (V): H 7.629 7.629 7.447 0.182 RESID 75 (K): N 119.403 119.403 118.849 0.554 RESID 75 (K): HA 4.154 4.154 4.079 0.075 RESID 75 (K): CA 59.034 59.034 59.145 -0.111 RESID 75 (K): CB 31.909 31.909 32.291 -0.382 RESID 75 (K): H 7.961 7.961 8.336 -0.375 RESID 76 (S): N 114.355 114.355 115.888 -1.533 RESID 76 (S): HA 4.453 4.453 4.234 0.219 RESID 76 (S): CA 60.061 60.061 61.593 -1.532 RESID 76 (S): CB 63.023 63.023 63.052 -0.029 RESID 76 (S): H 7.919 7.919 8.037 -0.118 RESID 77 (L): N 121.954 121.954 122.549 -0.595 RESID 77 (L): HA 4.230 4.230 3.987 0.243 RESID 77 (L): CA 56.764 56.764 57.728 -0.964 RESID 77 (L): CB 41.695 41.695 41.362 0.333 RESID 77 (L): H 7.883 7.883 8.151 -0.268 RESID 78 (S): N 115.268 115.268 113.875 1.393 RESID 78 (S): HA 3.962 3.962 4.025 -0.063 RESID 78 (S): CA 62.337 62.337 61.550 0.787 RESID 78 (S): CB 62.218 62.218 62.863 -0.645 RESID 78 (S): H 8.185 8.185 7.886 0.299 RESID 79 (R): N 119.021 119.021 119.902 -0.881 RESID 79 (R): HA 4.090 4.090 4.132 -0.042 RESID 79 (R): CA 58.849 58.849 58.589 0.260 RESID 79 (R): CB 29.930 29.930 29.525 0.405 RESID 79 (R): H 7.684 7.684 7.629 0.055 RESID 80 (V): N 116.979 116.979 120.692 -3.713 RESID 80 (V): HA 3.953 3.953 3.916 0.037 RESID 80 (V): CA 64.228 64.228 65.224 -0.996 RESID 80 (V): CB 32.210 32.210 31.277 0.933 RESID 80 (V): H 7.479 7.479 7.821 -0.342 RESID 81 (M): N 117.822 117.822 119.348 -1.526 RESID 81 (M): HA 4.053 4.053 4.027 0.026 RESID 81 (M): CA 58.322 58.322 57.617 0.704 RESID 81 (M): CB 32.555 32.555 31.171 1.384 RESID 81 (M): H 8.104 8.104 8.216 -0.112 RESID 82 (I): N 116.348 116.348 118.036 -1.688 RESID 82 (I): HA 3.815 3.815 3.572 0.243 RESID 82 (I): CA 63.653 63.653 65.175 -1.522 RESID 82 (I): CB 37.879 37.879 37.225 0.654 RESID 82 (I): H 7.789 7.789 8.384 -0.595 RESID 83 (H): N 118.994 118.994 120.003 -1.009 RESID 83 (H): HA 4.409 4.409 4.470 -0.061 RESID 83 (H): CA 58.245 58.245 59.814 -1.569 RESID 83 (H): CB 29.735 29.735 29.729 0.006 RESID 83 (H): H 7.543 7.543 7.633 -0.090 RESID 84 (V): N 117.112 117.112 120.398 -3.286 RESID 84 (V): HA 3.631 3.631 3.764 -0.133 RESID 84 (V): CA 64.628 64.628 65.968 -1.340 RESID 84 (V): CB 31.904 31.904 31.800 0.104 RESID 84 (V): H 7.713 7.713 7.750 -0.037 RESID 85 (F): N 115.531 115.531 116.240 -0.709 RESID 85 (F): HA 4.733 4.733 4.762 -0.029 RESID 85 (F): CA 57.326 57.326 54.826 2.500 RESID 85 (F): CB 39.507 39.507 37.571 1.936 RESID 85 (F): H 7.743 7.743 7.640 0.103 RESID 86 (S): N 114.812 114.812 118.428 -3.616 RESID 86 (S): HA 4.275 4.275 4.543 -0.268 RESID 86 (S): CA 59.832 59.832 59.361 0.471 RESID 86 (S): CB 63.482 63.482 62.105 1.377 RESID 86 (S): H 7.634 7.634 7.924 -0.290 RESID 87 (D): N 120.986 120.986 119.305 1.681 RESID 87 (D): HA 4.491 4.491 4.739 -0.248 RESID 87 (D): CA 54.032 54.032 54.239 -0.207 RESID 87 (D): CB 40.411 40.411 43.501 -3.090 RESID 87 (D): H 8.043 8.043 7.872 0.171 RESID 88 (G): N 108.171 108.171 108.077 0.094 RESID 88 (G): CA 44.981 44.981 44.470 0.511 RESID 88 (G): H 8.163 8.163 8.351 -0.188 RESID 89 (V): N 121.716 121.716 119.816 1.900 RESID 89 (V): HA 3.879 3.879 4.067 -0.188 RESID 89 (V): CA 62.471 62.471 61.135 1.336 RESID 89 (V): CB 32.418 32.418 32.009 0.409 RESID 89 (V): H 7.886 7.886 8.074 -0.188 RESID 90 (T): N 121.669 121.669 117.213 4.456 RESID 90 (T): HA 3.657 3.657 3.968 -0.311 RESID 90 (T): CA 62.473 62.473 61.701 0.772 RESID 90 (T): CB 68.528 68.528 67.713 0.815 RESID 90 (T): H 8.201 8.201 8.158 0.043 RESID 91 (N): HA 4.162 4.162 4.625 -0.463 RESID 91 (N): CA 51.748 51.748 52.450 -0.702 RESID 91 (N): CB 39.645 39.645 41.656 -2.011 RESID 91 (N): H 8.826 8.826 7.701 1.125 RESID 92 (W): N 118.437 118.437 123.952 -5.515 RESID 92 (W): HA 4.739 4.739 4.183 0.556 RESID 92 (W): CA 60.233 60.233 58.800 1.433 RESID 92 (W): CB 30.167 30.167 29.443 0.724 RESID 92 (W): H 8.942 8.942 7.813 1.129 RESID 93 (G): N 108.154 108.154 107.122 1.032 RESID 93 (G): CA 47.544 47.544 47.218 0.326 RESID 93 (G): H 8.697 8.697 8.559 0.138 RESID 94 (R): N 122.547 122.547 121.231 1.316 RESID 94 (R): HA 4.072 4.072 4.326 -0.254 RESID 94 (R): CA 58.556 58.556 58.134 0.422 RESID 94 (R): CB 30.201 30.201 29.707 0.494 RESID 94 (R): H 8.353 8.353 7.645 0.708 RESID 95 (I): N 120.130 120.130 120.420 -0.290 RESID 95 (I): HA 3.708 3.708 4.242 -0.534 RESID 95 (I): CA 65.511 65.511 63.970 1.541 RESID 95 (I): CB 37.486 37.486 36.909 0.577 RESID 95 (I): H 7.545 7.545 7.686 -0.141 RESID 96 (V): N 119.403 119.403 120.310 -0.907 RESID 96 (V): HA 3.723 3.723 3.725 -0.002 RESID 96 (V): CA 67.249 67.249 66.963 0.286 RESID 96 (V): CB 31.001 31.001 30.603 0.398 RESID 96 (V): H 8.990 8.990 8.895 0.095 RESID 97 (T): N 122.016 122.016 117.386 4.630 RESID 97 (T): HA 3.784 3.784 4.001 -0.217 RESID 97 (T): CA 68.159 68.159 67.491 0.668 RESID 97 (T): CB 67.212 67.212 68.607 -1.395 RESID 97 (T): H 8.605 8.605 8.270 0.335 RESID 98 (L): N 122.476 122.476 123.257 -0.781 RESID 98 (L): HA 3.805 3.805 4.094 -0.289 RESID 98 (L): CA 58.818 58.818 58.406 0.412 RESID 98 (L): CB 41.158 41.158 41.802 -0.644 RESID 98 (L): H 7.769 7.769 7.858 -0.089 RESID 99 (I): N 117.997 117.997 118.122 -0.125 RESID 99 (I): HA 3.509 3.509 3.635 -0.126 RESID 99 (I): CA 66.261 66.261 65.758 0.503 RESID 99 (I): CB 38.350 38.350 37.461 0.889 RESID 99 (I): H 8.175 8.175 7.984 0.191 RESID 100 (S): N 116.934 116.934 116.413 0.521 RESID 100 (S): HA 4.447 4.447 4.471 -0.024 RESID 100 (S): CA 63.290 63.290 61.924 1.366 RESID 100 (S): CB 62.867 62.867 63.387 -0.520 RESID 100 (S): H 8.989 8.989 8.672 0.317 RESID 101 (F): N 124.640 124.640 122.077 2.563 RESID 101 (F): HA 3.420 3.420 3.950 -0.530 RESID 101 (F): CA 60.499 60.499 59.465 1.034 RESID 101 (F): CB 37.333 37.333 38.427 -1.094 RESID 101 (F): H 8.513 8.513 8.462 0.051 RESID 102 (G): N 106.116 106.116 107.132 -1.016 RESID 102 (G): CA 48.166 48.166 47.011 1.155 RESID 102 (G): H 8.111 8.111 8.329 -0.218 RESID 103 (A): N 124.560 124.560 124.505 0.055 RESID 103 (A): HA 3.780 3.780 3.817 -0.037 RESID 103 (A): CA 55.646 55.646 54.583 1.063 RESID 103 (A): CB 18.476 18.476 18.281 0.195 RESID 103 (A): H 8.437 8.437 8.020 0.417 RESID 104 (F): N 120.981 120.981 120.071 0.910 RESID 104 (F): HA 3.989 3.989 4.173 -0.184 RESID 104 (F): CA 62.258 62.258 61.565 0.693 RESID 104 (F): CB 39.949 39.949 39.516 0.434 RESID 104 (F): H 8.213 8.213 8.194 0.019 RESID 105 (V): N 120.473 120.473 119.005 1.468 RESID 105 (V): HA 3.236 3.236 3.457 -0.221 RESID 105 (V): CA 66.348 66.348 66.510 -0.162 RESID 105 (V): CB 30.720 30.720 30.934 -0.214 RESID 105 (V): H 8.513 8.513 8.242 0.271 RESID 106 (A): N 123.948 123.948 123.105 0.843 RESID 106 (A): HA 3.660 3.660 3.797 -0.137 RESID 106 (A): CA 55.607 55.607 55.477 0.130 RESID 106 (A): CB 18.003 18.003 17.964 0.039 RESID 106 (A): H 8.807 8.807 8.205 0.602 RESID 107 (K): N 115.836 115.836 118.020 -2.184 RESID 107 (K): HA 3.733 3.733 3.802 -0.069 RESID 107 (K): CA 60.462 60.462 59.877 0.585 RESID 107 (K): CB 31.907 31.907 32.086 -0.179 RESID 107 (K): H 7.934 7.934 7.680 0.254 RESID 108 (H): N 120.459 120.459 119.410 1.049 RESID 108 (H): HA 4.212 4.212 4.246 -0.034 RESID 108 (H): CA 59.623 59.623 59.658 -0.035 RESID 108 (H): CB 29.838 29.838 29.787 0.051 RESID 108 (H): H 7.254 7.254 7.328 -0.074 RESID 109 (L): N 118.336 118.336 120.327 -1.991 RESID 109 (L): HA 3.640 3.640 3.875 -0.235 RESID 109 (L): CA 56.945 56.945 58.073 -1.128 RESID 109 (L): CB 39.709 39.709 41.788 -2.079 RESID 109 (L): H 8.709 8.709 8.675 0.034 RESID 110 (K): N 118.036 118.036 119.110 -1.074 RESID 110 (K): HA 3.944 3.944 3.908 0.036 RESID 110 (K): CA 58.967 58.967 59.800 -0.833 RESID 110 (K): CB 32.220 32.220 32.237 -0.017 RESID 110 (K): H 7.752 7.752 8.421 -0.669 RESID 111 (T): N 115.985 115.985 116.769 -0.784 RESID 111 (T): HA 3.990 3.990 3.985 0.005 RESID 111 (T): CA 65.921 65.921 66.327 -0.406 RESID 111 (T): CB 68.611 68.611 68.821 -0.210 RESID 111 (T): H 7.832 7.832 7.752 0.080 RESID 112 (I): N 112.606 112.606 114.645 -2.039 RESID 112 (I): HA 4.454 4.454 4.239 0.215 RESID 112 (I): CA 60.922 60.922 61.053 -0.131 RESID 112 (I): CB 36.813 36.813 37.327 -0.514 RESID 112 (I): H 7.262 7.262 7.572 -0.310 RESID 113 (N): N 116.297 116.297 115.729 0.568 RESID 113 (N): HA 4.576 4.576 4.317 0.259 RESID 113 (N): CA 54.653 54.653 54.837 -0.184 RESID 113 (N): CB 36.497 36.497 36.596 -0.099 RESID 113 (N): H 7.816 7.816 7.815 0.001 RESID 114 (Q): N 117.958 117.958 117.046 0.912 RESID 114 (Q): HA 4.739 4.739 4.302 0.437 RESID 114 (Q): CA 54.079 54.079 55.233 -1.154 RESID 114 (Q): CB 28.840 28.840 27.192 1.648 RESID 114 (Q): H 8.522 8.522 8.230 0.291 RESID 115 (E): N 120.597 120.597 120.331 0.266 RESID 115 (E): HA 3.646 3.646 3.999 -0.353 RESID 115 (E): CA 59.569 59.569 59.532 0.037 RESID 115 (E): CB 29.061 29.061 29.402 -0.341 RESID 115 (E): H 8.881 8.881 7.446 1.435 RESID 116 (S): N 115.352 115.352 113.550 1.802 RESID 116 (S): HA 4.250 4.250 4.304 -0.054 RESID 116 (S): CA 60.593 60.593 61.265 -0.672 RESID 116 (S): CB 62.231 62.231 62.973 -0.742 RESID 116 (S): H 8.702 8.702 8.473 0.229 RESID 117 (S): N 116.944 116.944 118.152 -1.208 RESID 117 (S): HA 4.461 4.461 4.185 0.276 RESID 117 (S): CA 60.219 60.219 61.570 -1.351 RESID 117 (S): CB 64.116 64.116 62.822 1.294 RESID 117 (S): H 7.963 7.963 7.783 0.180 RESID 118 (I): N 122.505 122.505 121.294 1.211 RESID 118 (I): HA 3.419 3.419 3.544 -0.125 RESID 118 (I): CA 66.227 66.227 65.047 1.180 RESID 118 (I): CB 36.723 36.723 37.544 -0.820 RESID 118 (I): H 7.945 7.945 7.397 0.548 RESID 119 (E): N 119.604 119.604 119.651 -0.047 RESID 119 (E): HA 4.244 4.244 4.159 0.085 RESID 119 (E): CA 61.540 61.540 61.194 0.346 RESID 119 (E): CB 26.092 26.092 27.780 -1.688 RESID 119 (E): H 8.244 8.244 8.022 0.222 RESID 120 (P): HA 4.446 4.446 4.563 -0.117 RESID 120 (P): CA 65.583 65.583 65.302 0.281 RESID 120 (P): CB 30.167 30.167 31.525 -1.358 RESID 121 (L): N 120.974 120.974 120.364 0.610 RESID 121 (L): HA 3.990 3.990 4.025 -0.035 RESID 121 (L): CA 58.436 58.436 57.817 0.619 RESID 121 (L): CB 40.988 40.988 41.640 -0.652 RESID 121 (L): H 7.587 7.587 7.903 -0.316 RESID 122 (A): N 121.982 121.982 121.047 0.935 RESID 122 (A): HA 3.743 3.743 3.864 -0.121 RESID 122 (A): CA 55.233 55.233 55.269 -0.036 RESID 122 (A): CB 17.687 17.687 17.883 -0.196 RESID 122 (A): H 8.593 8.593 8.301 0.292 RESID 123 (E): N 120.516 120.516 118.791 1.725 RESID 123 (E): HA 3.862 3.862 3.983 -0.121 RESID 123 (E): CA 59.995 59.995 59.551 0.444 RESID 123 (E): CB 29.298 29.298 29.615 -0.317 RESID 123 (E): H 8.568 8.568 8.093 0.475 RESID 124 (S): N 116.054 116.054 116.306 -0.252 RESID 124 (S): HA 4.367 4.367 4.190 0.177 RESID 124 (S): CA 62.240 62.240 62.618 -0.378 RESID 124 (S): CB 63.074 63.074 62.925 0.149 RESID 124 (S): H 8.282 8.282 8.012 0.270 RESID 125 (I): N 120.575 120.575 121.769 -1.194 RESID 125 (I): HA 3.627 3.627 3.700 -0.073 RESID 125 (I): CA 64.655 64.655 64.570 0.085 RESID 125 (I): CB 37.413 37.413 36.763 0.650 RESID 125 (I): H 8.343 8.343 8.471 -0.128 RESID 126 (T): N 116.459 116.459 115.419 1.040 RESID 126 (T): HA 3.482 3.482 3.893 -0.411 RESID 126 (T): CA 68.679 68.679 67.002 1.677 RESID 126 (T): CB 67.075 67.075 67.748 -0.673 RESID 126 (T): H 8.056 8.056 8.017 0.039 RESID 127 (D): N 120.236 120.236 122.362 -2.126 RESID 127 (D): HA 4.481 4.481 4.686 -0.205 RESID 127 (D): CA 58.322 58.322 57.978 0.343 RESID 127 (D): CB 41.822 41.822 41.181 0.641 RESID 127 (D): H 8.813 8.813 8.200 0.613 RESID 128 (V): N 116.904 116.904 119.442 -2.538 RESID 128 (V): HA 3.677 3.677 3.800 -0.123 RESID 128 (V): CA 66.346 66.346 65.838 0.508 RESID 128 (V): CB 31.351 31.351 31.151 0.201 RESID 128 (V): H 7.949 7.949 8.082 -0.133 RESID 129 (L): N 121.043 121.043 121.768 -0.725 RESID 129 (L): HA 3.819 3.819 4.335 -0.516 RESID 129 (L): CA 58.742 58.742 58.336 0.406 RESID 129 (L): CB 42.370 42.370 42.072 0.298 RESID 129 (L): H 8.198 8.198 7.870 0.328 RESID 130 (V): N 114.370 114.370 116.884 -2.514 RESID 130 (V): HA 3.525 3.525 3.634 -0.109 RESID 130 (V): CA 66.004 66.004 65.292 0.712 RESID 130 (V): CB 31.320 31.320 31.607 -0.287 RESID 130 (V): H 8.858 8.858 8.342 0.516 RESID 131 (R): N 115.890 115.890 119.880 -3.990 RESID 131 (R): HA 4.284 4.284 4.141 0.143 RESID 131 (R): CA 59.255 59.255 59.241 0.014 RESID 131 (R): CB 30.009 30.009 30.032 -0.023 RESID 131 (R): H 8.619 8.619 8.313 0.306 RESID 132 (T): N 106.654 106.654 108.744 -2.090 RESID 132 (T): HA 4.464 4.464 4.480 -0.016 RESID 132 (T): CA 64.081 64.081 62.932 1.149 RESID 132 (T): CB 69.870 69.870 69.692 0.178 RESID 132 (T): H 7.530 7.530 7.840 -0.310 RESID 133 (K): N 117.426 117.426 122.872 -5.446 RESID 133 (K): HA 5.029 5.029 4.617 0.412 RESID 133 (K): CA 53.009 53.009 55.559 -2.550 RESID 133 (K): CB 31.044 31.044 31.625 -0.581 RESID 133 (K): H 7.691 7.691 7.777 -0.086 RESID 134 (R): N 120.904 120.904 120.873 0.031 RESID 134 (R): HA 3.679 3.679 3.929 -0.250 RESID 134 (R): CA 61.456 61.456 59.751 1.705 RESID 134 (R): CB 30.261 30.261 29.607 0.654 RESID 134 (R): H 7.341 7.341 8.012 -0.671 RESID 135 (D): N 114.262 114.262 117.846 -3.584 RESID 135 (D): HA 4.238 4.238 4.353 -0.115 RESID 135 (D): CA 57.595 57.595 56.710 0.885 RESID 135 (D): CB 39.961 39.961 39.384 0.577 RESID 135 (D): H 8.386 8.386 8.741 -0.355 RESID 136 (W): N 121.564 121.564 121.364 0.200 RESID 136 (W): HA 3.858 3.858 4.384 -0.526 RESID 136 (W): CA 62.373 62.373 60.212 2.161 RESID 136 (W): CB 28.807 28.807 29.204 -0.397 RESID 136 (W): H 7.844 7.844 7.797 0.047 RESID 137 (L): N 117.395 117.395 119.516 -2.121 RESID 137 (L): HA 3.461 3.461 3.891 -0.430 RESID 137 (L): CA 58.325 58.325 58.095 0.230 RESID 137 (L): CB 42.979 42.979 41.606 1.373 RESID 137 (L): H 8.623 8.623 8.690 -0.067 RESID 138 (V): N 118.341 118.341 117.577 0.764 RESID 138 (V): HA 3.586 3.586 3.655 -0.069 RESID 138 (V): CA 66.501 66.501 65.551 0.950 RESID 138 (V): CB 31.588 31.588 31.957 -0.369 RESID 138 (V): H 8.631 8.631 7.537 1.094 RESID 139 (K): N 122.096 122.096 119.038 3.058 RESID 139 (K): HA 3.941 3.941 4.088 -0.147 RESID 139 (K): CA 58.925 58.925 58.508 0.417 RESID 139 (K): CB 31.752 31.752 32.113 -0.361 RESID 139 (K): H 7.695 7.695 8.268 -0.573 RESID 140 (Q): N 115.416 115.416 115.940 -0.524 RESID 140 (Q): HA 3.970 3.970 4.534 -0.564 RESID 140 (Q): CA 54.309 54.309 54.694 -0.385 RESID 140 (Q): CB 27.174 27.174 29.153 -1.979 RESID 140 (Q): H 7.344 7.344 8.136 -0.791 RESID 141 (R): N 110.160 110.160 115.060 -4.900 RESID 141 (R): HA 3.899 3.899 3.892 0.007 RESID 141 (R): CA 57.400 57.400 56.708 0.692 RESID 141 (R): CB 25.640 25.640 28.070 -2.430 RESID 141 (R): H 7.677 7.677 7.344 0.333 RESID 142 (G): N 107.741 107.741 106.913 0.828 RESID 142 (G): CA 45.633 45.633 46.791 -1.158 RESID 142 (G): H 8.931 8.931 8.469 0.462 RESID 143 (W): N 123.871 123.871 122.670 1.201 RESID 143 (W): HA 4.273 4.273 4.380 -0.107 RESID 143 (W): CA 59.317 59.317 58.524 0.793 RESID 143 (W): CB 28.435 28.435 29.350 -0.915 RESID 143 (W): H 9.004 9.004 7.579 1.425 RESID 144 (D): N 119.481 119.481 119.587 -0.106 RESID 144 (D): HA 4.553 4.553 4.393 0.160 RESID 144 (D): CA 57.825 57.825 58.418 -0.593 RESID 144 (D): CB 40.435 40.435 40.315 0.120 RESID 144 (D): H 8.071 8.071 8.495 -0.424 RESID 145 (G): N 109.653 109.653 107.657 1.996 RESID 145 (G): CA 46.856 46.856 46.918 -0.062 RESID 145 (G): H 7.493 7.493 7.763 -0.270 RESID 146 (F): N 124.053 124.053 122.838 1.215 RESID 146 (F): HA 2.455 2.455 3.787 -1.332 RESID 146 (F): CA 60.349 60.349 60.501 -0.152 RESID 146 (F): CB 38.607 38.607 39.069 -0.462 RESID 146 (F): H 7.257 7.257 7.986 -0.729 RESID 147 (V): N 116.525 116.525 117.718 -1.193 RESID 147 (V): HA 3.298 3.298 3.459 -0.161 RESID 147 (V): CA 66.080 66.080 66.094 -0.014 RESID 147 (V): CB 31.904 31.904 31.122 0.782 RESID 147 (V): H 7.700 7.700 7.681 0.019 RESID 148 (E): N 118.404 118.404 119.047 -0.643 RESID 148 (E): HA 3.985 3.985 4.001 -0.016 RESID 148 (E): CA 58.933 58.933 58.743 0.190 RESID 148 (E): CB 29.535 29.535 29.024 0.510 RESID 148 (E): H 7.801 7.801 7.628 0.173 RESID 149 (F): N 120.305 120.305 120.323 -0.018 RESID 149 (F): HA 3.970 3.970 3.812 0.158 RESID 149 (F): CA 61.341 61.341 60.807 0.534 RESID 149 (F): CB 39.011 39.011 39.557 -0.546 RESID 149 (F): H 8.358 8.358 8.063 0.295 RESID 150 (F): N 112.582 112.582 113.065 -0.483 RESID 150 (F): HA 4.255 4.255 4.371 -0.116 RESID 150 (F): CA 59.075 59.075 59.213 -0.138 RESID 150 (F): CB 39.487 39.487 39.482 0.005 RESID 150 (F): H 6.927 6.927 7.625 -0.698 RESID 151 (H): N 118.966 118.966 117.574 1.392 RESID 151 (H): HA 4.370 4.370 4.386 -0.016 RESID 151 (H): CA 56.788 56.788 56.515 0.273 RESID 151 (H): CB 28.827 28.827 27.852 0.975 RESID 151 (H): H 7.483 7.483 7.755 -0.272 RESID 152 (V): N 120.499 120.499 121.746 -1.247 RESID 152 (V): HA 3.950 3.950 4.246 -0.296 RESID 152 (V): CA 62.110 62.110 64.192 -2.082 RESID 152 (V): CB 32.593 32.593 33.345 -0.752 RESID 152 (V): H 8.103 8.103 7.970 0.133 RESID 153 (E): N 123.580 123.580 120.666 2.914 RESID 153 (E): HA 4.162 4.162 4.590 -0.428 RESID 153 (E): CA 56.433 56.433 55.084 1.349 RESID 153 (E): CB 30.101 30.101 29.246 0.855 RESID 153 (E): H 8.446 8.446 8.457 -0.011 RESID 154 (D): N 120.964 120.964 118.659 2.305 RESID 154 (D): HA 4.565 4.565 4.638 -0.073 RESID 154 (D): CA 54.106 54.106 53.033 1.073 RESID 154 (D): CB 40.836 40.836 42.375 -1.539 RESID 154 (D): H 8.325 8.325 8.066 0.259 RESID 155 (L): N 122.311 122.311 115.355 6.956 RESID 155 (L): HA 4.230 4.230 4.542 -0.312 RESID 155 (L): CA 55.340 55.340 55.037 0.303 RESID 155 (L): CB 42.094 42.094 41.962 0.133 RESID 155 (L): H 8.210 8.210 8.237 -0.027 RESID 156 (E): N 120.023 120.023 116.956 3.067 RESID 156 (E): HA 4.218 4.218 3.683 0.535 RESID 156 (E): CA 56.831 56.831 57.697 -0.866 RESID 156 (E): CB 29.930 29.930 28.083 1.847 RESID 156 (E): H 8.396 8.396 8.456 -0.060 RESID 157 (G): N 109.371 109.371 108.978 0.393 RESID 157 (G): CA 45.327 45.327 44.955 0.372 RESID 157 (G): H 8.323 8.323 7.492 0.831 RESID 158 (G): N 108.074 108.074 109.256 -1.182 RESID 158 (G): CA 45.061 45.061 45.145 -0.084 RESID 158 (G): H 8.226 8.226 8.359 -0.133 RESID 159 (H): N 117.875 117.875 121.115 -3.240 RESID 159 (H): HA 4.551 4.551 4.462 0.089 RESID 159 (H): CA 55.600 55.600 54.892 0.708 RESID 159 (H): CB 29.800 29.800 31.182 -1.382 RESID 159 (H): H 8.210 8.210 8.156 0.054 RESID 161 (H): N 125.094 125.094 124.615 0.479 RESID 161 (H): HA 4.585 4.585 4.696 -0.111 RESID 161 (H): H 8.162 8.162 8.608 -0.446 N HA C CA CB H RESID 3 (D): 2.424 0.110 ----- 0.232 -1.774 0.115 RESID 4 (E): 1.424 0.117 ----- -0.702 -0.293 -0.152 RESID 5 (L): 1.248 0.277 ----- 0.404 -0.996 -0.186 RESID 6 (Y): 4.115 -0.289 ----- 0.792 0.241 0.684 RESID 7 (R): -0.941 -0.318 ----- 0.785 -0.054 -0.268 RESID 8 (Q): -0.120 -0.062 ----- -0.833 0.333 0.632 RESID 9 (S): -3.507 -0.063 ----- 0.031 0.396 0.108 RESID 10 (L): -3.131 -0.017 ----- -0.855 -0.582 0.106 RESID 11 (E): 0.656 -0.067 ----- -0.167 -0.390 -0.385 RESID 12 (I): -2.592 -0.411 ----- 0.027 1.486 -0.454 RESID 13 (I): -1.716 -0.256 ----- 0.763 0.202 0.053 RESID 14 (S): -2.303 -0.109 ----- 0.213 -0.850 0.673 RESID 15 (R): -2.256 0.013 ----- 0.098 -0.359 -0.541 RESID 16 (Y): -1.901 0.017 ----- 0.349 0.443 0.156 RESID 17 (L): -0.651 -0.124 ----- 1.098 -1.220 0.150 RESID 18 (R): -2.517 0.001 ----- 0.313 -0.087 0.219 RESID 19 (E): 1.484 -0.037 ----- 0.140 0.765 -0.485 RESID 20 (Q): 0.028 -0.360 ----- -0.145 0.519 -0.091 RESID 21 (A): -3.021 -0.189 ----- -0.098 1.209 0.346 RESID 22 (T): -5.238 0.067 ----- -0.684 0.389 -0.128 RESID 23 (G): 0.286 ----- ----- 0.379 ----- 0.103 RESID 24 (A): -0.297 -0.188 ----- -0.539 -0.904 0.139 RESID 25 (K): -1.115 -0.050 ----- -0.545 0.301 -0.012 RESID 26 (D): 4.490 -0.062 ----- -0.658 0.087 0.316 RESID 27 (T): 2.490 -0.043 ----- -1.175 0.203 0.002 RESID 28 (K): 3.581 -0.303 ----- 1.617 -1.690 0.698 RESID 29 (P): ----- 0.000 ----- 0.426 -0.282 ----- RESID 30 (M): 2.861 -0.231 ----- 1.156 0.220 0.529 RESID 31 (G): 3.769 ----- ----- 0.776 ----- 0.760 RESID 32 (R): 1.955 0.247 ----- -1.254 0.439 -0.257 RESID 33 (S): 5.934 -0.125 ----- -1.150 -1.235 0.651 RESID 34 (G): -0.807 ----- ----- 0.277 ----- 0.013 RESID 35 (A): -3.310 0.145 ----- -0.622 -0.205 0.262 RESID 36 (T): 2.448 -0.033 ----- 0.527 -0.184 -0.160 RESID 37 (S): 1.014 -0.312 ----- 1.417 -0.324 0.927 RESID 38 (R): -1.282 -0.080 ----- 0.393 -0.478 0.085 RESID 39 (K): 0.122 -0.167 ----- -0.385 0.563 -0.351 RESID 40 (A): 2.901 -0.056 ----- 0.505 0.368 1.130 RESID 41 (L): -0.107 0.097 ----- 0.175 -0.012 0.592 RESID 42 (E): 0.939 0.027 ----- 0.155 0.208 -0.384 RESID 43 (T): -0.290 -0.246 ----- 1.454 -0.475 0.419 RESID 44 (L): 1.424 -0.078 ----- 0.205 -0.178 0.254 RESID 45 (R): -0.056 -0.079 ----- 0.311 0.843 0.527 RESID 46 (R): -3.183 0.089 ----- -0.600 -0.111 -0.152 RESID 47 (V): -0.041 -0.047 ----- -1.585 0.943 0.348 RESID 48 (G): 1.103 ----- ----- -0.693 ----- 0.502 RESID 49 (D): -2.208 -0.074 ----- -0.029 0.084 -0.635 RESID 50 (G): -1.571 ----- ----- -0.514 ----- 0.435 RESID 51 (V): -0.871 0.239 ----- -0.166 0.091 -0.257 RESID 52 (Q): -0.522 -0.163 ----- 0.880 0.882 0.248 RESID 53 (R): -1.599 0.051 ----- -0.616 -0.211 -0.526 RESID 54 (N): 0.238 -0.199 ----- -0.635 -0.252 0.265 RESID 55 (H): -4.004 0.301 ----- -1.976 -1.368 -0.886 RESID 56 (E): 1.281 -0.130 ----- 1.142 0.625 -1.227 RESID 57 (T): -0.761 -0.151 ----- 1.103 -0.530 0.007 RESID 58 (A): 2.326 0.029 ----- 0.142 -0.307 0.544 RESID 59 (F): 1.284 0.396 ----- -2.336 -3.207 0.945 RESID 60 (Q): 1.679 0.020 ----- -0.061 0.120 -0.001 RESID 61 (G): 0.083 ----- ----- 0.125 ----- 0.064 RESID 62 (M): 1.341 -0.378 ----- 1.248 0.725 0.362 RESID 63 (L): -3.655 0.150 ----- -0.752 0.395 -0.458 RESID 64 (R): 3.021 -0.043 ----- 0.441 -0.479 -0.055 RESID 65 (K): -0.364 -0.348 ----- 0.490 -0.117 -0.236 RESID 66 (L): -1.370 -0.034 ----- -1.199 0.233 0.228 RESID 67 (D): 5.412 0.266 ----- -3.296 -0.536 -0.164 RESID 68 (I): 2.566 0.011 ----- -0.543 0.985 -0.010 RESID 69 (K): 3.273 0.092 ----- 0.135 0.238 0.686 RESID 70 (N): -1.833 -0.094 ----- -0.208 -0.721 -0.229 RESID 71 (E): -1.206 0.076 ----- -0.515 -0.062 -0.019 RESID 72 (D): 1.203 0.098 ----- -0.672 -0.785 -0.506 RESID 73 (D): 0.318 0.132 ----- -0.928 1.324 0.343 RESID 74 (V): -2.946 0.115 ----- -1.060 -0.513 0.182 RESID 75 (K): 0.554 0.075 ----- -0.111 -0.382 -0.375 RESID 76 (S): -1.533 0.219 ----- -1.532 -0.029 -0.118 RESID 77 (L): -0.595 0.243 ----- -0.964 0.333 -0.268 RESID 78 (S): 1.393 -0.063 ----- 0.787 -0.645 0.299 RESID 79 (R): -0.881 -0.042 ----- 0.260 0.405 0.055 RESID 80 (V): -3.713 0.037 ----- -0.996 0.933 -0.342 RESID 81 (M): -1.526 0.026 ----- 0.704 1.384 -0.112 RESID 82 (I): -1.688 0.243 ----- -1.522 0.654 -0.595 RESID 83 (H): -1.009 -0.061 ----- -1.569 0.006 -0.090 RESID 84 (V): -3.286 -0.133 ----- -1.340 0.104 -0.037 RESID 85 (F): -0.709 -0.029 ----- 2.500 1.936 0.103 RESID 86 (S): -3.616 -0.268 ----- 0.471 1.377 -0.290 RESID 87 (D): 1.681 -0.248 ----- -0.207 -3.090 0.171 RESID 88 (G): 0.094 ----- ----- 0.511 ----- -0.188 RESID 89 (V): 1.900 -0.188 ----- 1.336 0.409 -0.188 RESID 90 (T): 4.456 -0.311 ----- 0.772 0.815 0.043 RESID 91 (N): ----- -0.463 ----- -0.702 -2.011 1.125 RESID 92 (W): -5.515 0.556 ----- 1.433 0.724 1.129 RESID 93 (G): 1.032 ----- ----- 0.326 ----- 0.138 RESID 94 (R): 1.316 -0.254 ----- 0.422 0.494 0.708 RESID 95 (I): -0.290 -0.534 ----- 1.541 0.577 -0.141 RESID 96 (V): -0.907 -0.002 ----- 0.286 0.398 0.095 RESID 97 (T): 4.630 -0.217 ----- 0.668 -1.395 0.335 RESID 98 (L): -0.781 -0.289 ----- 0.412 -0.644 -0.089 RESID 99 (I): -0.125 -0.126 ----- 0.503 0.889 0.191 RESID 100 (S): 0.521 -0.024 ----- 1.366 -0.520 0.317 RESID 101 (F): 2.563 -0.530 ----- 1.034 -1.094 0.051 RESID 102 (G): -1.016 ----- ----- 1.155 ----- -0.218 RESID 103 (A): 0.055 -0.037 ----- 1.063 0.195 0.417 RESID 104 (F): 0.910 -0.184 ----- 0.693 0.434 0.019 RESID 105 (V): 1.468 -0.221 ----- -0.162 -0.214 0.271 RESID 106 (A): 0.843 -0.137 ----- 0.130 0.039 0.602 RESID 107 (K): -2.184 -0.069 ----- 0.585 -0.179 0.254 RESID 108 (H): 1.049 -0.034 ----- -0.035 0.051 -0.074 RESID 109 (L): -1.991 -0.235 ----- -1.128 -2.079 0.034 RESID 110 (K): -1.074 0.036 ----- -0.833 -0.017 -0.669 RESID 111 (T): -0.784 0.005 ----- -0.406 -0.210 0.080 RESID 112 (I): -2.039 0.215 ----- -0.131 -0.514 -0.310 RESID 113 (N): 0.568 0.259 ----- -0.184 -0.099 0.001 RESID 114 (Q): 0.912 0.437 ----- -1.154 1.648 0.291 RESID 115 (E): 0.266 -0.353 ----- 0.037 -0.341 1.435 RESID 116 (S): 1.802 -0.054 ----- -0.672 -0.742 0.229 RESID 117 (S): -1.208 0.276 ----- -1.351 1.294 0.180 RESID 118 (I): 1.211 -0.125 ----- 1.180 -0.820 0.548 RESID 119 (E): -0.047 0.085 ----- 0.346 -1.688 0.222 RESID 120 (P): ----- -0.117 ----- 0.281 -1.358 ----- RESID 121 (L): 0.610 -0.035 ----- 0.619 -0.652 -0.316 RESID 122 (A): 0.935 -0.121 ----- -0.036 -0.196 0.292 RESID 123 (E): 1.725 -0.121 ----- 0.444 -0.317 0.475 RESID 124 (S): -0.252 0.177 ----- -0.378 0.149 0.270 RESID 125 (I): -1.194 -0.073 ----- 0.085 0.650 -0.128 RESID 126 (T): 1.040 -0.411 ----- 1.677 -0.673 0.039 RESID 127 (D): -2.126 -0.205 ----- 0.343 0.641 0.613 RESID 128 (V): -2.538 -0.123 ----- 0.508 0.201 -0.133 RESID 129 (L): -0.725 -0.516 ----- 0.406 0.298 0.328 RESID 130 (V): -2.514 -0.109 ----- 0.712 -0.287 0.516 RESID 131 (R): -3.990 0.143 ----- 0.014 -0.023 0.306 RESID 132 (T): -2.090 -0.016 ----- 1.149 0.178 -0.310 RESID 133 (K): -5.446 0.412 ----- -2.550 -0.581 -0.086 RESID 134 (R): 0.031 -0.250 ----- 1.705 0.654 -0.671 RESID 135 (D): -3.584 -0.115 ----- 0.885 0.577 -0.355 RESID 136 (W): 0.200 -0.526 ----- 2.161 -0.397 0.047 RESID 137 (L): -2.121 -0.430 ----- 0.230 1.373 -0.067 RESID 138 (V): 0.764 -0.069 ----- 0.950 -0.369 1.094 RESID 139 (K): 3.058 -0.147 ----- 0.417 -0.361 -0.573 RESID 140 (Q): -0.524 -0.564 ----- -0.385 -1.979 -0.791 RESID 141 (R): -4.900 0.007 ----- 0.692 -2.430 0.333 RESID 142 (G): 0.828 ----- ----- -1.158 ----- 0.462 RESID 143 (W): 1.201 -0.107 ----- 0.793 -0.915 1.425 RESID 144 (D): -0.106 0.160 ----- -0.593 0.120 -0.424 RESID 145 (G): 1.996 ----- ----- -0.062 ----- -0.270 RESID 146 (F): 1.215 -1.332 ----- -0.152 -0.462 -0.729 RESID 147 (V): -1.193 -0.161 ----- -0.014 0.782 0.019 RESID 148 (E): -0.643 -0.016 ----- 0.190 0.510 0.173 RESID 149 (F): -0.018 0.158 ----- 0.534 -0.546 0.295 RESID 150 (F): -0.483 -0.116 ----- -0.138 0.005 -0.698 RESID 151 (H): 1.392 -0.016 ----- 0.273 0.975 -0.272 RESID 152 (V): -1.247 -0.296 ----- -2.082 -0.752 0.133 RESID 153 (E): 2.914 -0.428 ----- 1.349 0.855 -0.011 RESID 154 (D): 2.305 -0.073 ----- 1.073 -1.539 0.259 RESID 155 (L): 6.956 -0.312 ----- 0.303 0.133 -0.027 RESID 156 (E): 3.067 0.535 ----- -0.866 1.847 -0.060 RESID 157 (G): 0.393 ----- ----- 0.372 ----- 0.831 RESID 158 (G): -1.182 ----- ----- -0.084 ----- -0.133 RESID 159 (H): -3.240 0.089 ----- 0.708 -1.382 0.054 RESID 161 (H): 0.479 -0.111 ----- ----- ----- -0.446 DATA CS_STAT_INFO N RMS: 2.246 ppm Count: 155 Average Difference: 0.057 +/- 2.252 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 172 Average Difference: 0.033 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.916 ppm Count: 158 Average Difference: -0.059 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 0.885 ppm Count: 145 Average Difference: 0.094 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 156 Average Difference: -0.085 +/- 0.443 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.333 4.333 4.333 -0.000 RESID 2 (E): CA 56.183 56.183 55.903 0.280 RESID 2 (E): CB 30.150 30.150 30.377 -0.227 RESID 3 (D): N 122.553 122.553 124.838 -2.285 RESID 3 (D): HA 4.729 4.729 4.496 0.233 RESID 3 (D): CA 53.659 53.659 54.836 -1.177 RESID 3 (D): CB 41.319 41.319 41.941 -0.622 RESID 3 (D): H 8.437 8.437 8.476 -0.039 RESID 4 (E): N 125.121 125.121 122.047 3.074 RESID 4 (E): HA 4.235 4.235 3.973 0.262 RESID 4 (E): CA 58.915 58.915 59.970 -1.055 RESID 4 (E): CB 29.274 29.274 29.871 -0.597 RESID 4 (E): H 8.726 8.726 8.685 0.041 RESID 5 (L): N 120.976 120.976 119.102 1.874 RESID 5 (L): HA 4.517 4.517 4.189 0.328 RESID 5 (L): CA 57.939 57.939 57.801 0.138 RESID 5 (L): CB 40.917 40.917 41.440 -0.523 RESID 5 (L): H 8.381 8.381 8.272 0.109 RESID 6 (Y): N 123.977 123.977 119.516 4.461 RESID 6 (Y): HA 3.865 3.865 4.172 -0.307 RESID 6 (Y): CA 62.721 62.721 61.988 0.733 RESID 6 (Y): CB 38.475 38.475 38.361 0.114 RESID 6 (Y): H 8.342 8.342 7.574 0.768 RESID 7 (R): N 118.301 118.301 118.214 0.087 RESID 7 (R): HA 3.828 3.828 4.033 -0.205 RESID 7 (R): CA 59.619 59.619 58.717 0.902 RESID 7 (R): CB 29.720 29.720 29.377 0.343 RESID 7 (R): H 8.452 8.452 8.483 -0.031 RESID 8 (Q): N 119.421 119.421 120.465 -1.044 RESID 8 (Q): HA 3.944 3.944 4.057 -0.113 RESID 8 (Q): CA 58.827 58.827 59.235 -0.408 RESID 8 (Q): CB 28.918 28.918 28.604 0.314 RESID 8 (Q): H 8.894 8.894 8.711 0.183 RESID 9 (S): N 113.384 113.384 117.084 -3.700 RESID 9 (S): HA 4.007 4.007 3.958 0.049 RESID 9 (S): CA 62.117 62.117 62.313 -0.196 RESID 9 (S): CB 63.544 63.544 63.128 0.416 RESID 9 (S): H 8.018 8.018 8.259 -0.241 RESID 10 (L): N 121.112 121.112 123.211 -2.099 RESID 10 (L): HA 4.130 4.130 4.119 0.011 RESID 10 (L): CA 57.022 57.022 57.597 -0.575 RESID 10 (L): CB 41.146 41.146 41.662 -0.516 RESID 10 (L): H 8.599 8.599 8.296 0.303 RESID 11 (E): N 120.653 120.653 120.076 0.577 RESID 11 (E): HA 3.914 3.914 3.936 -0.022 RESID 11 (E): CA 59.627 59.627 59.741 -0.114 RESID 11 (E): CB 29.298 29.298 29.532 -0.234 RESID 11 (E): H 7.806 7.806 7.820 -0.014 RESID 12 (I): N 117.297 117.297 119.584 -2.287 RESID 12 (I): HA 3.121 3.121 3.601 -0.480 RESID 12 (I): CA 65.774 65.774 65.527 0.247 RESID 12 (I): CB 39.143 39.143 37.803 1.340 RESID 12 (I): H 7.401 7.401 7.894 -0.493 RESID 13 (I): N 117.560 117.560 119.340 -1.780 RESID 13 (I): HA 3.302 3.302 3.506 -0.204 RESID 13 (I): CA 66.420 66.420 65.819 0.601 RESID 13 (I): CB 37.714 37.714 37.526 0.188 RESID 13 (I): H 8.378 8.378 8.143 0.235 RESID 14 (S): N 113.892 113.892 115.617 -1.725 RESID 14 (S): HA 3.889 3.889 3.990 -0.101 RESID 14 (S): CA 62.310 62.310 62.015 0.295 RESID 14 (S): CB 62.282 62.282 63.088 -0.806 RESID 14 (S): H 9.048 9.048 8.282 0.766 RESID 15 (R): N 118.890 118.890 120.992 -2.102 RESID 15 (R): HA 4.033 4.033 3.904 0.129 RESID 15 (R): CA 59.496 59.496 59.504 -0.008 RESID 15 (R): CB 29.727 29.727 30.155 -0.429 RESID 15 (R): H 7.655 7.655 7.487 0.168 RESID 16 (Y): N 119.757 119.757 121.115 -1.358 RESID 16 (Y): HA 4.146 4.146 4.118 0.028 RESID 16 (Y): CA 61.265 61.265 61.508 -0.243 RESID 16 (Y): CB 38.495 38.495 38.180 0.315 RESID 16 (Y): H 8.351 8.351 8.298 0.053 RESID 17 (L): N 118.494 118.494 119.610 -1.116 RESID 17 (L): HA 3.375 3.375 3.694 -0.319 RESID 17 (L): CA 59.627 59.627 58.668 0.959 RESID 17 (L): CB 39.949 39.949 41.318 -1.369 RESID 17 (L): H 8.578 8.578 8.572 0.006 RESID 18 (R): N 115.962 115.962 118.106 -2.144 RESID 18 (R): HA 3.858 3.858 3.938 -0.080 RESID 18 (R): CA 60.233 60.233 59.353 0.880 RESID 18 (R): CB 29.993 29.993 29.828 0.165 RESID 18 (R): H 8.044 8.044 7.693 0.351 RESID 19 (E): N 120.998 120.998 120.297 0.701 RESID 19 (E): HA 4.153 4.153 4.043 0.110 RESID 19 (E): CA 58.857 58.857 59.366 -0.509 RESID 19 (E): CB 29.661 29.661 29.112 0.549 RESID 19 (E): H 8.268 8.268 8.463 -0.195 RESID 20 (Q): N 119.903 119.903 117.776 2.127 RESID 20 (Q): HA 3.715 3.715 4.006 -0.291 RESID 20 (Q): CA 58.008 58.008 57.671 0.337 RESID 20 (Q): CB 28.666 28.666 28.186 0.480 RESID 20 (Q): H 8.193 8.193 7.983 0.210 RESID 21 (A): N 117.771 117.771 121.444 -3.673 RESID 21 (A): HA 3.985 3.985 4.050 -0.065 RESID 21 (A): CA 54.397 54.397 54.587 -0.189 RESID 21 (A): CB 20.022 20.022 19.041 0.980 RESID 21 (A): H 7.883 7.883 7.847 0.036 RESID 22 (T): N 103.721 103.721 109.504 -5.783 RESID 22 (T): HA 4.279 4.279 4.251 0.028 RESID 22 (T): CA 62.357 62.357 62.670 -0.313 RESID 22 (T): CB 71.071 71.071 70.397 0.674 RESID 22 (T): H 8.024 8.024 7.842 0.182 RESID 23 (G): N 111.610 111.610 110.839 0.771 RESID 23 (G): CA 45.574 45.574 44.777 0.797 RESID 23 (G): H 8.155 8.155 8.023 0.132 RESID 24 (A): N 123.004 123.004 122.034 0.970 RESID 24 (A): HA 4.526 4.526 4.787 -0.261 RESID 24 (A): CA 50.763 50.763 51.069 -0.305 RESID 24 (A): CB 20.186 20.186 21.249 -1.063 RESID 24 (A): H 7.763 7.763 7.755 0.008 RESID 25 (K): N 121.392 121.392 118.510 2.882 RESID 25 (K): HA 4.181 4.181 5.087 -0.906 RESID 25 (K): CA 55.729 55.729 55.431 0.298 RESID 25 (K): CB 33.175 33.175 35.085 -1.910 RESID 25 (K): H 8.349 8.349 8.270 0.079 RESID 26 (D): N 124.433 124.433 123.919 0.514 RESID 26 (D): HA 4.618 4.618 4.794 -0.176 RESID 26 (D): CA 53.735 53.735 53.993 -0.258 RESID 26 (D): CB 41.402 41.402 42.819 -1.417 RESID 26 (D): H 8.803 8.803 8.749 0.054 RESID 27 (T): N 116.332 116.332 115.681 0.651 RESID 27 (T): HA 4.249 4.249 4.436 -0.187 RESID 27 (T): CA 61.268 61.268 61.734 -0.466 RESID 27 (T): CB 68.993 68.993 69.430 -0.437 RESID 27 (T): H 8.363 8.363 8.260 0.103 RESID 28 (K): N 125.551 125.551 123.631 1.920 RESID 28 (K): HA 4.437 4.437 4.532 -0.095 RESID 28 (K): CA 55.188 55.188 54.822 0.366 RESID 28 (K): CB 31.409 31.409 31.984 -0.575 RESID 28 (K): H 8.346 8.346 7.769 0.577 RESID 29 (P): HA 4.392 4.392 4.277 0.116 RESID 29 (P): CA 63.164 63.164 63.646 -0.482 RESID 29 (P): CB 31.904 31.904 31.575 0.329 RESID 30 (M): N 121.136 121.136 123.778 -2.642 RESID 30 (M): HA 4.381 4.381 4.367 0.014 RESID 30 (M): CA 55.229 55.229 55.488 -0.259 RESID 30 (M): CB 33.819 33.819 33.496 0.323 RESID 30 (M): H 8.585 8.585 7.995 0.590 RESID 31 (G): N 109.849 109.849 111.428 -1.579 RESID 31 (G): CA 44.983 44.983 46.071 -1.088 RESID 31 (G): H 8.930 8.930 8.652 0.278 RESID 32 (R): N 121.001 121.001 120.511 0.490 RESID 32 (R): HA 4.239 4.239 4.168 0.071 RESID 32 (R): CA 56.755 56.755 58.094 -1.339 RESID 32 (R): CB 30.110 30.110 30.395 -0.285 RESID 32 (R): H 8.447 8.447 8.482 -0.035 RESID 33 (S): N 119.991 119.991 111.920 8.071 RESID 33 (S): HA 4.386 4.386 4.398 -0.012 RESID 33 (S): CA 58.502 58.502 59.134 -0.632 RESID 33 (S): CB 62.609 62.609 64.698 -2.090 RESID 33 (S): H 8.667 8.667 7.910 0.757 RESID 34 (G): N 108.582 108.582 107.692 0.890 RESID 34 (G): CA 46.637 46.637 44.966 1.671 RESID 34 (G): H 8.216 8.216 8.123 0.093 RESID 35 (A): N 123.445 123.445 127.203 -3.758 RESID 35 (A): HA 4.193 4.193 3.960 0.233 RESID 35 (A): CA 54.770 54.770 54.762 0.008 RESID 35 (A): CB 18.437 18.437 18.897 -0.460 RESID 35 (A): H 8.506 8.506 8.499 0.007 RESID 36 (T): N 115.716 115.716 115.237 0.479 RESID 36 (T): HA 3.919 3.919 3.954 -0.035 RESID 36 (T): CA 67.249 67.249 66.488 0.761 RESID 36 (T): CB 68.225 68.225 68.472 -0.246 RESID 36 (T): H 8.262 8.262 8.539 -0.277 RESID 37 (S): N 117.911 117.911 116.640 1.271 RESID 37 (S): HA 3.869 3.869 3.909 -0.040 RESID 37 (S): CA 62.333 62.333 61.428 0.905 RESID 37 (S): CB 62.333 62.333 62.845 -0.512 RESID 37 (S): H 8.389 8.389 7.685 0.704 RESID 38 (R): N 120.924 120.924 121.122 -0.198 RESID 38 (R): HA 3.901 3.901 3.952 -0.051 RESID 38 (R): CA 59.923 59.923 59.686 0.237 RESID 38 (R): CB 29.759 29.759 30.305 -0.546 RESID 38 (R): H 8.278 8.278 7.845 0.433 RESID 39 (K): N 119.172 119.172 118.983 0.189 RESID 39 (K): HA 4.151 4.151 4.180 -0.029 RESID 39 (K): CA 59.086 59.086 59.614 -0.527 RESID 39 (K): CB 32.807 32.807 31.811 0.996 RESID 39 (K): H 7.930 7.930 8.301 -0.371 RESID 40 (A): N 125.586 125.586 123.303 2.283 RESID 40 (A): HA 4.175 4.175 4.276 -0.101 RESID 40 (A): CA 55.633 55.633 54.955 0.678 RESID 40 (A): CB 18.675 18.675 18.413 0.262 RESID 40 (A): H 9.192 9.192 7.772 1.420 RESID 41 (L): N 120.080 120.080 120.172 -0.092 RESID 41 (L): HA 3.930 3.930 3.943 -0.013 RESID 41 (L): CA 58.169 58.169 58.019 0.150 RESID 41 (L): CB 41.683 41.683 41.801 -0.118 RESID 41 (L): H 8.209 8.209 8.091 0.118 RESID 42 (E): N 117.875 117.875 117.421 0.454 RESID 42 (E): HA 3.977 3.977 4.096 -0.119 RESID 42 (E): CA 59.335 59.335 59.288 0.048 RESID 42 (E): CB 29.176 29.176 29.142 0.034 RESID 42 (E): H 8.197 8.197 8.687 -0.490 RESID 43 (T): N 116.912 116.912 117.988 -1.076 RESID 43 (T): HA 3.793 3.793 4.122 -0.329 RESID 43 (T): CA 67.517 67.517 66.629 0.888 RESID 43 (T): CB 68.089 68.089 68.614 -0.525 RESID 43 (T): H 8.183 8.183 7.739 0.444 RESID 44 (L): N 123.099 123.099 121.009 2.090 RESID 44 (L): HA 3.699 3.699 3.905 -0.206 RESID 44 (L): CA 58.261 58.261 58.249 0.012 RESID 44 (L): CB 40.988 40.988 40.974 0.014 RESID 44 (L): H 8.509 8.509 8.699 -0.190 RESID 45 (R): N 116.885 116.885 117.144 -0.259 RESID 45 (R): HA 4.125 4.125 4.575 -0.450 RESID 45 (R): CA 59.617 59.617 58.669 0.948 RESID 45 (R): CB 30.423 30.423 29.881 0.542 RESID 45 (R): H 8.398 8.398 7.728 0.670 RESID 46 (R): N 117.297 117.297 119.966 -2.669 RESID 46 (R): HA 4.229 4.229 4.188 0.041 RESID 46 (R): CA 58.427 58.427 58.839 -0.412 RESID 46 (R): CB 30.408 30.408 30.097 0.311 RESID 46 (R): H 7.421 7.421 7.650 -0.229 RESID 47 (V): N 114.304 114.304 114.025 0.279 RESID 47 (V): HA 4.094 4.094 4.389 -0.295 RESID 47 (V): CA 63.242 63.242 64.163 -0.921 RESID 47 (V): CB 32.378 32.378 32.050 0.327 RESID 47 (V): H 8.515 8.515 7.945 0.570 RESID 48 (G): N 110.132 110.132 109.529 0.603 RESID 48 (G): CA 46.588 46.588 47.619 -1.031 RESID 48 (G): H 8.890 8.890 8.469 0.421 RESID 49 (D): N 121.292 121.292 121.899 -0.607 RESID 49 (D): HA 4.456 4.456 4.544 -0.088 RESID 49 (D): CA 57.787 57.787 57.439 0.348 RESID 49 (D): CB 40.912 40.912 40.820 0.092 RESID 49 (D): H 7.392 7.392 8.066 -0.674 RESID 50 (G): N 106.682 106.682 108.139 -1.457 RESID 50 (G): CA 46.932 46.932 47.191 -0.259 RESID 50 (G): H 8.132 8.132 8.050 0.082 RESID 51 (V): N 121.747 121.747 122.448 -0.701 RESID 51 (V): HA 3.944 3.944 3.732 0.212 RESID 51 (V): CA 66.355 66.355 66.168 0.187 RESID 51 (V): CB 31.594 31.594 31.125 0.469 RESID 51 (V): H 7.476 7.476 8.147 -0.671 RESID 52 (Q): N 118.494 118.494 118.682 -0.188 RESID 52 (Q): HA 3.913 3.913 4.029 -0.116 RESID 52 (Q): CA 60.391 60.391 59.477 0.914 RESID 52 (Q): CB 29.682 29.682 28.755 0.927 RESID 52 (Q): H 8.439 8.439 8.603 -0.164 RESID 53 (R): N 116.807 116.807 118.304 -1.497 RESID 53 (R): HA 4.163 4.163 4.181 -0.018 RESID 53 (R): CA 59.086 59.086 58.399 0.687 RESID 53 (R): CB 30.009 30.009 29.919 0.090 RESID 53 (R): H 7.873 7.873 8.119 -0.246 RESID 54 (N): N 116.356 116.356 116.130 0.226 RESID 54 (N): HA 4.448 4.448 4.528 -0.080 RESID 54 (N): CA 54.694 54.694 55.495 -0.801 RESID 54 (N): CB 38.302 38.302 38.266 0.036 RESID 54 (N): H 8.123 8.123 7.855 0.268 RESID 55 (H): N 114.809 114.809 117.885 -3.076 RESID 55 (H): HA 4.504 4.504 4.345 0.159 RESID 55 (H): CA 55.949 55.949 58.331 -2.382 RESID 55 (H): CB 28.341 28.341 30.054 -1.713 RESID 55 (H): H 7.558 7.558 8.167 -0.609 RESID 56 (E): N 121.943 121.943 121.187 0.756 RESID 56 (E): HA 3.640 3.640 3.855 -0.215 RESID 56 (E): CA 61.360 61.360 60.023 1.337 RESID 56 (E): CB 30.006 30.006 29.322 0.684 RESID 56 (E): H 7.071 7.071 8.285 -1.214 RESID 57 (T): N 112.827 112.827 113.843 -1.016 RESID 57 (T): HA 3.984 3.984 4.037 -0.053 RESID 57 (T): CA 66.247 66.247 65.740 0.507 RESID 57 (T): CB 68.002 68.002 68.690 -0.688 RESID 57 (T): H 8.324 8.324 8.154 0.170 RESID 58 (A): N 126.520 126.520 123.587 2.933 RESID 58 (A): HA 4.147 4.147 4.169 -0.022 RESID 58 (A): CA 54.707 54.707 54.502 0.206 RESID 58 (A): CB 17.734 17.734 18.063 -0.329 RESID 58 (A): H 7.910 7.910 7.581 0.329 RESID 59 (F): N 119.326 119.326 118.659 0.667 RESID 59 (F): HA 4.518 4.518 4.187 0.331 RESID 59 (F): CA 56.946 56.946 59.453 -2.507 RESID 59 (F): CB 34.583 34.583 37.761 -3.178 RESID 59 (F): H 9.017 9.017 8.136 0.881 RESID 60 (Q): N 119.670 119.670 118.013 1.657 RESID 60 (Q): HA 4.232 4.232 4.186 0.046 RESID 60 (Q): CA 59.359 59.359 59.149 0.210 RESID 60 (Q): CB 28.009 28.009 27.836 0.173 RESID 60 (Q): H 8.678 8.678 8.940 -0.262 RESID 61 (G): N 106.140 106.140 105.977 0.163 RESID 61 (G): CA 47.085 47.085 46.868 0.216 RESID 61 (G): H 7.975 7.975 8.022 -0.047 RESID 62 (M): N 120.973 120.973 119.983 0.990 RESID 62 (M): HA 4.080 4.080 4.332 -0.252 RESID 62 (M): CA 58.752 58.752 58.355 0.397 RESID 62 (M): CB 33.824 33.824 33.042 0.782 RESID 62 (M): H 8.007 8.007 7.646 0.361 RESID 63 (L): N 119.043 119.043 119.604 -0.561 RESID 63 (L): HA 4.139 4.139 3.996 0.143 RESID 63 (L): CA 57.645 57.645 58.454 -0.809 RESID 63 (L): CB 42.173 42.173 40.945 1.228 RESID 63 (L): H 8.394 8.394 8.793 -0.399 RESID 64 (R): N 117.294 117.294 117.750 -0.456 RESID 64 (R): HA 4.090 4.090 4.099 -0.009 RESID 64 (R): CA 58.551 58.551 58.551 0.000 RESID 64 (R): CB 29.772 29.772 30.120 -0.348 RESID 64 (R): H 7.912 7.912 8.225 -0.313 RESID 65 (K): N 116.840 116.840 117.380 -0.540 RESID 65 (K): HA 4.165 4.165 4.390 -0.225 RESID 65 (K): CA 57.175 57.175 56.919 0.256 RESID 65 (K): CB 32.299 32.299 32.732 -0.433 RESID 65 (K): H 7.506 7.506 7.807 -0.301 RESID 66 (L): N 119.257 119.257 120.580 -1.323 RESID 66 (L): HA 4.232 4.232 4.361 -0.129 RESID 66 (L): CA 55.442 55.442 56.024 -0.582 RESID 66 (L): CB 43.042 43.042 42.562 0.480 RESID 66 (L): H 7.736 7.736 7.640 0.096 RESID 67 (D): N 119.743 119.743 119.226 0.517 RESID 67 (D): HA 4.457 4.457 4.367 0.090 RESID 67 (D): CA 53.850 53.850 54.978 -1.128 RESID 67 (D): CB 40.195 40.195 40.328 -0.133 RESID 67 (D): H 8.068 8.068 8.061 0.007 RESID 68 (I): N 120.055 120.055 121.394 -1.339 RESID 68 (I): HA 3.870 3.870 3.875 -0.005 RESID 68 (I): CA 61.524 61.524 61.599 -0.075 RESID 68 (I): CB 37.986 37.986 37.024 0.962 RESID 68 (I): H 8.275 8.275 8.539 -0.264 RESID 69 (K): N 126.186 126.186 126.261 -0.075 RESID 69 (K): HA 4.481 4.481 4.428 0.053 RESID 69 (K): CA 56.304 56.304 55.696 0.608 RESID 69 (K): CB 34.136 34.136 33.934 0.202 RESID 69 (K): H 9.722 9.722 8.878 0.844 RESID 70 (N): N 115.056 115.056 116.916 -1.860 RESID 70 (N): HA 4.700 4.700 4.802 -0.102 RESID 70 (N): CA 51.977 51.977 52.145 -0.168 RESID 70 (N): CB 39.474 39.474 40.368 -0.895 RESID 70 (N): H 7.959 7.959 8.225 -0.266 RESID 71 (E): N 118.214 118.214 119.028 -0.814 RESID 71 (E): HA 3.967 3.967 3.952 0.015 RESID 71 (E): CA 59.354 59.354 59.483 -0.129 RESID 71 (E): CB 29.520 29.520 29.579 -0.059 RESID 71 (E): H 8.831 8.831 8.856 -0.025 RESID 72 (D): N 120.319 120.319 119.218 1.101 RESID 72 (D): HA 4.422 4.422 4.361 0.061 RESID 72 (D): CA 57.036 57.036 57.796 -0.760 RESID 72 (D): CB 39.945 39.945 40.829 -0.884 RESID 72 (D): H 8.167 8.167 8.718 -0.551 RESID 73 (D): N 119.793 119.793 119.601 0.192 RESID 73 (D): HA 4.521 4.521 4.381 0.140 RESID 73 (D): CA 56.337 56.337 57.293 -0.956 RESID 73 (D): CB 41.927 41.927 40.559 1.368 RESID 73 (D): H 8.153 8.153 7.777 0.376 RESID 74 (V): N 117.572 117.572 120.355 -2.783 RESID 74 (V): HA 3.714 3.714 3.604 0.110 RESID 74 (V): CA 65.498 65.498 66.605 -1.107 RESID 74 (V): CB 31.077 31.077 31.561 -0.484 RESID 74 (V): H 7.629 7.629 7.421 0.208 RESID 75 (K): N 119.403 119.403 119.176 0.227 RESID 75 (K): HA 4.154 4.154 4.027 0.128 RESID 75 (K): CA 59.034 59.034 59.541 -0.507 RESID 75 (K): CB 31.909 31.909 32.053 -0.144 RESID 75 (K): H 7.961 7.961 8.025 -0.064 RESID 76 (S): N 114.355 114.355 115.734 -1.379 RESID 76 (S): HA 4.453 4.453 4.276 0.177 RESID 76 (S): CA 60.061 60.061 60.890 -0.829 RESID 76 (S): CB 63.023 63.023 62.778 0.245 RESID 76 (S): H 7.919 7.919 7.925 -0.006 RESID 77 (L): N 121.954 121.954 121.693 0.261 RESID 77 (L): HA 4.230 4.230 3.977 0.253 RESID 77 (L): CA 56.764 56.764 57.841 -1.077 RESID 77 (L): CB 41.695 41.695 41.468 0.227 RESID 77 (L): H 7.883 7.883 8.181 -0.297 RESID 78 (S): N 115.268 115.268 114.151 1.117 RESID 78 (S): HA 3.962 3.962 4.039 -0.077 RESID 78 (S): CA 62.337 62.337 62.362 -0.025 RESID 78 (S): CB 62.218 62.218 63.059 -0.841 RESID 78 (S): H 8.185 8.185 8.006 0.179 RESID 79 (R): N 119.021 119.021 119.781 -0.760 RESID 79 (R): HA 4.090 4.090 4.173 -0.083 RESID 79 (R): CA 58.849 58.849 58.620 0.229 RESID 79 (R): CB 29.930 29.930 29.576 0.354 RESID 79 (R): H 7.684 7.684 7.600 0.084 RESID 80 (V): N 116.979 116.979 120.718 -3.739 RESID 80 (V): HA 3.953 3.953 3.366 0.587 RESID 80 (V): CA 64.228 64.228 66.236 -2.008 RESID 80 (V): CB 32.210 32.210 31.475 0.735 RESID 80 (V): H 7.479 7.479 7.528 -0.049 RESID 81 (M): N 117.822 117.822 118.328 -0.506 RESID 81 (M): HA 4.053 4.053 4.135 -0.082 RESID 81 (M): CA 58.322 58.322 57.321 1.001 RESID 81 (M): CB 32.555 32.555 31.311 1.244 RESID 81 (M): H 8.104 8.104 8.307 -0.203 RESID 82 (I): N 116.348 116.348 118.471 -2.123 RESID 82 (I): HA 3.815 3.815 3.891 -0.076 RESID 82 (I): CA 63.653 63.653 65.320 -1.667 RESID 82 (I): CB 37.879 37.879 37.461 0.418 RESID 82 (I): H 7.789 7.789 7.748 0.041 RESID 83 (H): N 118.994 118.994 117.932 1.062 RESID 83 (H): HA 4.409 4.409 4.402 0.007 RESID 83 (H): CA 58.245 58.245 58.817 -0.572 RESID 83 (H): CB 29.735 29.735 29.656 0.079 RESID 83 (H): H 7.543 7.543 7.578 -0.035 RESID 84 (V): N 117.112 117.112 119.725 -2.613 RESID 84 (V): HA 3.631 3.631 3.684 -0.053 RESID 84 (V): CA 64.628 64.628 65.714 -1.086 RESID 84 (V): CB 31.904 31.904 31.039 0.865 RESID 84 (V): H 7.713 7.713 7.823 -0.110 RESID 85 (F): N 115.531 115.531 114.559 0.972 RESID 85 (F): HA 4.733 4.733 4.464 0.269 RESID 85 (F): CA 57.326 57.326 57.346 -0.020 RESID 85 (F): CB 39.507 39.507 38.162 1.345 RESID 85 (F): H 7.743 7.743 7.301 0.442 RESID 86 (S): N 114.812 114.812 116.505 -1.693 RESID 86 (S): HA 4.275 4.275 4.160 0.115 RESID 86 (S): CA 59.832 59.832 61.327 -1.495 RESID 86 (S): CB 63.482 63.482 63.323 0.159 RESID 86 (S): H 7.634 7.634 7.740 -0.106 RESID 87 (D): N 120.986 120.986 120.509 0.477 RESID 87 (D): HA 4.491 4.491 4.474 0.017 RESID 87 (D): CA 54.032 54.032 55.284 -1.252 RESID 87 (D): CB 40.411 40.411 41.169 -0.757 RESID 87 (D): H 8.043 8.043 8.053 -0.010 RESID 88 (G): N 108.171 108.171 109.847 -1.676 RESID 88 (G): CA 44.981 44.981 45.226 -0.245 RESID 88 (G): H 8.163 8.163 8.491 -0.328 RESID 89 (V): N 121.716 121.716 115.177 6.539 RESID 89 (V): HA 3.879 3.879 4.423 -0.544 RESID 89 (V): CA 62.471 62.471 60.298 2.173 RESID 89 (V): CB 32.418 32.418 33.144 -0.726 RESID 89 (V): H 7.886 7.886 7.457 0.429 RESID 90 (T): N 121.669 121.669 114.320 7.349 RESID 90 (T): HA 3.657 3.657 3.758 -0.101 RESID 90 (T): CA 62.473 62.473 63.619 -1.146 RESID 90 (T): CB 68.528 68.528 68.097 0.431 RESID 90 (T): H 8.201 8.201 8.460 -0.259 RESID 91 (N): HA 4.162 4.162 4.299 -0.137 RESID 91 (N): CA 51.748 51.748 54.326 -2.578 RESID 91 (N): CB 39.645 39.645 38.290 1.355 RESID 91 (N): H 8.826 8.826 7.807 1.019 RESID 92 (W): N 118.437 118.437 115.912 2.525 RESID 92 (W): HA 4.739 4.739 4.204 0.535 RESID 92 (W): CA 60.233 60.233 57.999 2.234 RESID 92 (W): CB 30.167 30.167 26.339 3.828 RESID 92 (W): H 8.942 8.942 7.049 1.893 RESID 93 (G): N 108.154 108.154 106.268 1.886 RESID 93 (G): CA 47.544 47.544 46.793 0.751 RESID 93 (G): H 8.697 8.697 8.411 0.286 RESID 94 (R): N 122.547 122.547 120.131 2.416 RESID 94 (R): HA 4.072 4.072 3.954 0.118 RESID 94 (R): CA 58.556 58.556 58.810 -0.255 RESID 94 (R): CB 30.201 30.201 29.418 0.784 RESID 94 (R): H 8.353 8.353 8.193 0.160 RESID 95 (I): N 120.130 120.130 119.714 0.416 RESID 95 (I): HA 3.708 3.708 3.963 -0.255 RESID 95 (I): CA 65.511 65.511 63.456 2.055 RESID 95 (I): CB 37.486 37.486 36.788 0.698 RESID 95 (I): H 7.545 7.545 7.887 -0.342 RESID 96 (V): N 119.403 119.403 120.664 -1.261 RESID 96 (V): HA 3.723 3.723 3.454 0.269 RESID 96 (V): CA 67.249 67.249 67.434 -0.185 RESID 96 (V): CB 31.001 31.001 31.211 -0.210 RESID 96 (V): H 8.990 8.990 7.696 1.294 RESID 97 (T): N 122.016 122.016 116.175 5.841 RESID 97 (T): HA 3.784 3.784 3.983 -0.199 RESID 97 (T): CA 68.159 68.159 66.764 1.395 RESID 97 (T): CB 67.212 67.212 68.631 -1.419 RESID 97 (T): H 8.605 8.605 8.230 0.375 RESID 98 (L): N 122.476 122.476 123.883 -1.407 RESID 98 (L): HA 3.805 3.805 4.048 -0.243 RESID 98 (L): CA 58.818 58.818 58.278 0.540 RESID 98 (L): CB 41.158 41.158 41.788 -0.630 RESID 98 (L): H 7.769 7.769 7.924 -0.155 RESID 99 (I): N 117.997 117.997 118.256 -0.259 RESID 99 (I): HA 3.509 3.509 3.634 -0.125 RESID 99 (I): CA 66.261 66.261 65.498 0.764 RESID 99 (I): CB 38.350 38.350 37.380 0.970 RESID 99 (I): H 8.175 8.175 8.235 -0.060 RESID 100 (S): N 116.934 116.934 116.966 -0.032 RESID 100 (S): HA 4.447 4.447 4.389 0.058 RESID 100 (S): CA 63.290 63.290 62.556 0.734 RESID 100 (S): CB 62.867 62.867 62.962 -0.095 RESID 100 (S): H 8.989 8.989 8.655 0.334 RESID 101 (F): N 124.640 124.640 122.589 2.051 RESID 101 (F): HA 3.420 3.420 3.789 -0.369 RESID 101 (F): CA 60.499 60.499 59.954 0.545 RESID 101 (F): CB 37.333 37.333 38.554 -1.221 RESID 101 (F): H 8.513 8.513 8.536 -0.023 RESID 102 (G): N 106.116 106.116 106.866 -0.750 RESID 102 (G): CA 48.166 48.166 47.009 1.157 RESID 102 (G): H 8.111 8.111 8.299 -0.188 RESID 103 (A): N 124.560 124.560 124.487 0.073 RESID 103 (A): HA 3.780 3.780 3.929 -0.149 RESID 103 (A): CA 55.646 55.646 54.641 1.006 RESID 103 (A): CB 18.476 18.476 18.546 -0.070 RESID 103 (A): H 8.437 8.437 8.245 0.192 RESID 104 (F): N 120.981 120.981 120.552 0.429 RESID 104 (F): HA 3.989 3.989 4.284 -0.295 RESID 104 (F): CA 62.258 62.258 61.408 0.850 RESID 104 (F): CB 39.949 39.949 39.448 0.501 RESID 104 (F): H 8.213 8.213 8.168 0.045 RESID 105 (V): N 120.473 120.473 119.231 1.242 RESID 105 (V): HA 3.236 3.236 3.445 -0.209 RESID 105 (V): CA 66.348 66.348 66.510 -0.162 RESID 105 (V): CB 30.720 30.720 30.898 -0.178 RESID 105 (V): H 8.513 8.513 8.248 0.265 RESID 106 (A): N 123.948 123.948 123.211 0.737 RESID 106 (A): HA 3.660 3.660 3.795 -0.135 RESID 106 (A): CA 55.607 55.607 55.499 0.108 RESID 106 (A): CB 18.003 18.003 18.003 -0.000 RESID 106 (A): H 8.807 8.807 8.169 0.638 RESID 107 (K): N 115.836 115.836 118.241 -2.405 RESID 107 (K): HA 3.733 3.733 3.786 -0.053 RESID 107 (K): CA 60.462 60.462 59.994 0.468 RESID 107 (K): CB 31.907 31.907 32.087 -0.180 RESID 107 (K): H 7.934 7.934 8.074 -0.140 RESID 108 (H): N 120.459 120.459 119.059 1.400 RESID 108 (H): HA 4.212 4.212 4.243 -0.031 RESID 108 (H): CA 59.623 59.623 59.057 0.566 RESID 108 (H): CB 29.838 29.838 29.558 0.280 RESID 108 (H): H 7.254 7.254 7.404 -0.150 RESID 109 (L): N 118.336 118.336 120.505 -2.169 RESID 109 (L): HA 3.640 3.640 3.784 -0.144 RESID 109 (L): CA 56.945 56.945 57.751 -0.806 RESID 109 (L): CB 39.709 39.709 41.597 -1.888 RESID 109 (L): H 8.709 8.709 8.392 0.317 RESID 110 (K): N 118.036 118.036 119.690 -1.654 RESID 110 (K): HA 3.944 3.944 4.253 -0.309 RESID 110 (K): CA 58.967 58.967 58.880 0.087 RESID 110 (K): CB 32.220 32.220 31.781 0.439 RESID 110 (K): H 7.752 7.752 8.314 -0.562 RESID 111 (T): N 115.985 115.985 114.856 1.129 RESID 111 (T): HA 3.990 3.990 4.031 -0.041 RESID 111 (T): CA 65.921 65.921 65.756 0.165 RESID 111 (T): CB 68.611 68.611 68.742 -0.131 RESID 111 (T): H 7.832 7.832 7.672 0.160 RESID 112 (I): N 112.606 112.606 114.489 -1.883 RESID 112 (I): HA 4.454 4.454 4.411 0.043 RESID 112 (I): CA 60.922 60.922 60.265 0.657 RESID 112 (I): CB 36.813 36.813 37.622 -0.809 RESID 112 (I): H 7.262 7.262 7.211 0.051 RESID 113 (N): N 116.297 116.297 116.712 -0.415 RESID 113 (N): HA 4.576 4.576 4.479 0.097 RESID 113 (N): CA 54.653 54.653 54.731 -0.078 RESID 113 (N): CB 36.497 36.497 37.060 -0.563 RESID 113 (N): H 7.816 7.816 7.665 0.151 RESID 114 (Q): N 117.958 117.958 115.953 2.005 RESID 114 (Q): HA 4.739 4.739 4.538 0.201 RESID 114 (Q): CA 54.079 54.079 54.428 -0.349 RESID 114 (Q): CB 28.840 28.840 28.818 0.022 RESID 114 (Q): H 8.522 8.522 8.115 0.407 RESID 115 (E): N 120.597 120.597 120.267 0.330 RESID 115 (E): HA 3.646 3.646 3.862 -0.216 RESID 115 (E): CA 59.569 59.569 60.036 -0.467 RESID 115 (E): CB 29.061 29.061 28.886 0.175 RESID 115 (E): H 8.881 8.881 8.624 0.257 RESID 116 (S): N 115.352 115.352 113.085 2.267 RESID 116 (S): HA 4.250 4.250 4.211 0.039 RESID 116 (S): CA 60.593 60.593 61.140 -0.547 RESID 116 (S): CB 62.231 62.231 63.079 -0.848 RESID 116 (S): H 8.702 8.702 8.478 0.224 RESID 117 (S): N 116.944 116.944 118.799 -1.855 RESID 117 (S): HA 4.461 4.461 4.205 0.256 RESID 117 (S): CA 60.219 60.219 61.226 -1.007 RESID 117 (S): CB 64.116 64.116 62.761 1.355 RESID 117 (S): H 7.963 7.963 7.743 0.220 RESID 118 (I): N 122.505 122.505 121.353 1.152 RESID 118 (I): HA 3.419 3.419 3.564 -0.145 RESID 118 (I): CA 66.227 66.227 65.436 0.791 RESID 118 (I): CB 36.723 36.723 37.373 -0.650 RESID 118 (I): H 7.945 7.945 7.394 0.551 RESID 119 (E): N 119.604 119.604 119.825 -0.221 RESID 119 (E): HA 4.244 4.244 4.169 0.075 RESID 119 (E): CA 61.540 61.540 61.227 0.312 RESID 119 (E): CB 26.092 26.092 27.745 -1.653 RESID 119 (E): H 8.244 8.244 7.742 0.502 RESID 120 (P): HA 4.446 4.446 4.501 -0.055 RESID 120 (P): CA 65.583 65.583 65.400 0.184 RESID 120 (P): CB 30.167 30.167 31.443 -1.276 RESID 121 (L): N 120.974 120.974 120.354 0.620 RESID 121 (L): HA 3.990 3.990 4.050 -0.060 RESID 121 (L): CA 58.436 58.436 57.732 0.704 RESID 121 (L): CB 40.988 40.988 41.691 -0.703 RESID 121 (L): H 7.587 7.587 7.807 -0.220 RESID 122 (A): N 121.982 121.982 121.165 0.817 RESID 122 (A): HA 3.743 3.743 3.893 -0.150 RESID 122 (A): CA 55.233 55.233 55.287 -0.054 RESID 122 (A): CB 17.687 17.687 17.930 -0.243 RESID 122 (A): H 8.593 8.593 8.270 0.323 RESID 123 (E): N 120.516 120.516 118.506 2.010 RESID 123 (E): HA 3.862 3.862 3.900 -0.038 RESID 123 (E): CA 59.995 59.995 59.542 0.453 RESID 123 (E): CB 29.298 29.298 29.538 -0.240 RESID 123 (E): H 8.568 8.568 8.416 0.152 RESID 124 (S): N 116.054 116.054 116.006 0.048 RESID 124 (S): HA 4.367 4.367 4.246 0.121 RESID 124 (S): CA 62.240 62.240 62.435 -0.195 RESID 124 (S): CB 63.074 63.074 62.883 0.191 RESID 124 (S): H 8.282 8.282 8.041 0.241 RESID 125 (I): N 120.575 120.575 122.095 -1.520 RESID 125 (I): HA 3.627 3.627 3.783 -0.156 RESID 125 (I): CA 64.655 64.655 64.320 0.335 RESID 125 (I): CB 37.413 37.413 36.727 0.686 RESID 125 (I): H 8.343 8.343 8.358 -0.015 RESID 126 (T): N 116.459 116.459 115.987 0.472 RESID 126 (T): HA 3.482 3.482 3.960 -0.478 RESID 126 (T): CA 68.679 68.679 67.439 1.240 RESID 126 (T): CB 67.075 67.075 68.146 -1.071 RESID 126 (T): H 8.056 8.056 8.131 -0.075 RESID 127 (D): N 120.236 120.236 122.062 -1.826 RESID 127 (D): HA 4.481 4.481 4.645 -0.164 RESID 127 (D): CA 58.322 58.322 57.694 0.628 RESID 127 (D): CB 41.822 41.822 41.046 0.776 RESID 127 (D): H 8.813 8.813 8.295 0.518 RESID 128 (V): N 116.904 116.904 119.691 -2.787 RESID 128 (V): HA 3.677 3.677 3.669 0.008 RESID 128 (V): CA 66.346 66.346 66.688 -0.341 RESID 128 (V): CB 31.351 31.351 31.977 -0.626 RESID 128 (V): H 7.949 7.949 7.954 -0.005 RESID 129 (L): N 121.043 121.043 120.893 0.150 RESID 129 (L): HA 3.819 3.819 3.849 -0.030 RESID 129 (L): CA 58.742 58.742 58.285 0.458 RESID 129 (L): CB 42.370 42.370 41.805 0.565 RESID 129 (L): H 8.198 8.198 7.873 0.325 RESID 130 (V): N 114.370 114.370 117.276 -2.906 RESID 130 (V): HA 3.525 3.525 3.702 -0.177 RESID 130 (V): CA 66.004 66.004 65.675 0.329 RESID 130 (V): CB 31.320 31.320 31.154 0.166 RESID 130 (V): H 8.858 8.858 7.981 0.877 RESID 131 (R): N 115.890 115.890 119.854 -3.964 RESID 131 (R): HA 4.284 4.284 4.120 0.164 RESID 131 (R): CA 59.255 59.255 59.139 0.116 RESID 131 (R): CB 30.009 30.009 30.330 -0.321 RESID 131 (R): H 8.619 8.619 8.249 0.370 RESID 132 (T): N 106.654 106.654 109.940 -3.286 RESID 132 (T): HA 4.464 4.464 4.399 0.065 RESID 132 (T): CA 64.081 64.081 62.111 1.970 RESID 132 (T): CB 69.870 69.870 70.213 -0.343 RESID 132 (T): H 7.530 7.530 7.822 -0.291 RESID 133 (K): N 117.426 117.426 119.249 -1.823 RESID 133 (K): HA 5.029 5.029 4.803 0.226 RESID 133 (K): CA 53.009 53.009 55.025 -2.015 RESID 133 (K): CB 31.044 31.044 31.966 -0.922 RESID 133 (K): H 7.691 7.691 7.487 0.204 RESID 134 (R): N 120.904 120.904 123.034 -2.130 RESID 134 (R): HA 3.679 3.679 3.817 -0.138 RESID 134 (R): CA 61.456 61.456 61.162 0.294 RESID 134 (R): CB 30.261 30.261 30.158 0.103 RESID 134 (R): H 7.341 7.341 7.814 -0.473 RESID 135 (D): N 114.262 114.262 119.768 -5.506 RESID 135 (D): HA 4.238 4.238 4.344 -0.106 RESID 135 (D): CA 57.595 57.595 57.984 -0.389 RESID 135 (D): CB 39.961 39.961 39.662 0.299 RESID 135 (D): H 8.386 8.386 8.761 -0.375 RESID 136 (W): N 121.564 121.564 120.620 0.944 RESID 136 (W): HA 3.858 3.858 4.320 -0.462 RESID 136 (W): CA 62.373 62.373 60.238 2.135 RESID 136 (W): CB 28.807 28.807 28.989 -0.182 RESID 136 (W): H 7.844 7.844 8.153 -0.309 RESID 137 (L): N 117.395 117.395 118.842 -1.447 RESID 137 (L): HA 3.461 3.461 3.833 -0.372 RESID 137 (L): CA 58.325 58.325 58.101 0.224 RESID 137 (L): CB 42.979 42.979 41.343 1.636 RESID 137 (L): H 8.623 8.623 8.010 0.613 RESID 138 (V): N 118.341 118.341 117.697 0.644 RESID 138 (V): HA 3.586 3.586 3.777 -0.191 RESID 138 (V): CA 66.501 66.501 65.462 1.039 RESID 138 (V): CB 31.588 31.588 31.794 -0.206 RESID 138 (V): H 8.631 8.631 7.570 1.061 RESID 139 (K): N 122.096 122.096 119.862 2.234 RESID 139 (K): HA 3.941 3.941 4.004 -0.063 RESID 139 (K): CA 58.925 58.925 58.849 0.076 RESID 139 (K): CB 31.752 31.752 32.122 -0.370 RESID 139 (K): H 7.695 7.695 8.481 -0.786 RESID 140 (Q): N 115.416 115.416 115.448 -0.032 RESID 140 (Q): HA 3.970 3.970 4.546 -0.576 RESID 140 (Q): CA 54.309 54.309 54.482 -0.173 RESID 140 (Q): CB 27.174 27.174 29.630 -2.456 RESID 140 (Q): H 7.344 7.344 8.121 -0.777 RESID 141 (R): N 110.160 110.160 115.681 -5.521 RESID 141 (R): HA 3.899 3.899 3.968 -0.069 RESID 141 (R): CA 57.400 57.400 56.525 0.875 RESID 141 (R): CB 25.640 25.640 27.269 -1.629 RESID 141 (R): H 7.677 7.677 7.254 0.423 RESID 142 (G): N 107.741 107.741 107.391 0.350 RESID 142 (G): CA 45.633 45.633 46.919 -1.286 RESID 142 (G): H 8.931 8.931 8.677 0.254 RESID 143 (W): N 123.871 123.871 121.460 2.411 RESID 143 (W): HA 4.273 4.273 4.344 -0.071 RESID 143 (W): CA 59.317 59.317 59.126 0.192 RESID 143 (W): CB 28.435 28.435 29.272 -0.837 RESID 143 (W): H 9.004 9.004 7.568 1.436 RESID 144 (D): N 119.481 119.481 118.865 0.616 RESID 144 (D): HA 4.553 4.553 4.416 0.137 RESID 144 (D): CA 57.825 57.825 57.526 0.299 RESID 144 (D): CB 40.435 40.435 40.329 0.106 RESID 144 (D): H 8.071 8.071 8.102 -0.031 RESID 145 (G): N 109.653 109.653 108.147 1.506 RESID 145 (G): CA 46.856 46.856 46.676 0.180 RESID 145 (G): H 7.493 7.493 8.412 -0.919 RESID 146 (F): N 124.053 124.053 123.289 0.764 RESID 146 (F): HA 2.455 2.455 4.222 -1.767 RESID 146 (F): CA 60.349 60.349 60.499 -0.150 RESID 146 (F): CB 38.607 38.607 39.222 -0.615 RESID 146 (F): H 7.257 7.257 8.117 -0.860 RESID 147 (V): N 116.525 116.525 118.396 -1.871 RESID 147 (V): HA 3.298 3.298 3.334 -0.036 RESID 147 (V): CA 66.080 66.080 66.135 -0.055 RESID 147 (V): CB 31.904 31.904 30.872 1.032 RESID 147 (V): H 7.700 7.700 7.620 0.080 RESID 148 (E): N 118.404 118.404 120.541 -2.137 RESID 148 (E): HA 3.985 3.985 4.073 -0.088 RESID 148 (E): CA 58.933 58.933 58.987 -0.054 RESID 148 (E): CB 29.535 29.535 29.254 0.281 RESID 148 (E): H 7.801 7.801 8.096 -0.295 RESID 149 (F): N 120.305 120.305 121.404 -1.099 RESID 149 (F): HA 3.970 3.970 4.450 -0.480 RESID 149 (F): CA 61.341 61.341 60.841 0.500 RESID 149 (F): CB 39.011 39.011 39.585 -0.574 RESID 149 (F): H 8.358 8.358 8.250 0.108 RESID 150 (F): N 112.582 112.582 114.420 -1.838 RESID 150 (F): HA 4.255 4.255 4.364 -0.109 RESID 150 (F): CA 59.075 59.075 58.989 0.086 RESID 150 (F): CB 39.487 39.487 39.441 0.046 RESID 150 (F): H 6.927 6.927 7.648 -0.721 RESID 151 (H): N 118.966 118.966 117.041 1.925 RESID 151 (H): HA 4.370 4.370 4.289 0.081 RESID 151 (H): CA 56.788 56.788 56.642 0.146 RESID 151 (H): CB 28.827 28.827 27.757 1.070 RESID 151 (H): H 7.483 7.483 7.656 -0.173 RESID 152 (V): N 120.499 120.499 120.297 0.202 RESID 152 (V): HA 3.950 3.950 4.054 -0.104 RESID 152 (V): CA 62.110 62.110 64.745 -2.635 RESID 152 (V): CB 32.593 32.593 32.883 -0.290 RESID 152 (V): H 8.103 8.103 8.014 0.089 RESID 153 (E): N 123.580 123.580 120.628 2.952 RESID 153 (E): HA 4.162 4.162 4.398 -0.236 RESID 153 (E): CA 56.433 56.433 55.374 1.059 RESID 153 (E): CB 30.101 30.101 28.042 2.059 RESID 153 (E): H 8.446 8.446 8.407 0.039 RESID 154 (D): N 120.964 120.964 119.178 1.786 RESID 154 (D): HA 4.565 4.565 4.622 -0.057 RESID 154 (D): CA 54.106 54.106 53.644 0.462 RESID 154 (D): CB 40.836 40.836 43.179 -2.343 RESID 154 (D): H 8.325 8.325 7.334 0.991 RESID 155 (L): N 122.311 122.311 114.652 7.659 RESID 155 (L): HA 4.230 4.230 5.054 -0.824 RESID 155 (L): CA 55.340 55.340 55.327 0.013 RESID 155 (L): CB 42.094 42.094 43.386 -1.292 RESID 155 (L): H 8.210 8.210 8.343 -0.133 RESID 156 (E): N 120.023 120.023 118.885 1.138 RESID 156 (E): HA 4.218 4.218 4.398 -0.180 RESID 156 (E): CA 56.831 56.831 56.251 0.580 RESID 156 (E): CB 29.930 29.930 32.402 -2.472 RESID 156 (E): H 8.396 8.396 8.374 0.022 RESID 157 (G): N 109.371 109.371 109.962 -0.591 RESID 157 (G): CA 45.327 45.327 45.587 -0.260 RESID 157 (G): H 8.323 8.323 7.940 0.383 RESID 158 (G): N 108.074 108.074 108.160 -0.086 RESID 158 (G): CA 45.061 45.061 44.916 0.145 RESID 158 (G): H 8.226 8.226 7.827 0.399 RESID 159 (H): N 117.875 117.875 121.508 -3.633 RESID 159 (H): HA 4.551 4.551 4.284 0.267 RESID 159 (H): CA 55.600 55.600 56.075 -0.475 RESID 159 (H): CB 29.800 29.800 29.716 0.084 RESID 159 (H): H 8.210 8.210 8.403 -0.193 RESID 161 (H): N 125.094 125.094 117.986 7.108 RESID 161 (H): HA 4.585 4.585 4.667 -0.082 RESID 161 (H): H 8.162 8.162 8.176 -0.014 N HA C CA CB H RESID 3 (D): -2.285 0.233 ----- -1.177 -0.622 -0.039 RESID 4 (E): 3.074 0.262 ----- -1.055 -0.597 0.041 RESID 5 (L): 1.874 0.328 ----- 0.138 -0.523 0.109 RESID 6 (Y): 4.461 -0.307 ----- 0.733 0.114 0.768 RESID 7 (R): 0.087 -0.205 ----- 0.902 0.343 -0.031 RESID 8 (Q): -1.044 -0.113 ----- -0.408 0.314 0.183 RESID 9 (S): -3.700 0.049 ----- -0.196 0.416 -0.241 RESID 10 (L): -2.099 0.011 ----- -0.575 -0.516 0.303 RESID 11 (E): 0.577 -0.022 ----- -0.114 -0.234 -0.014 RESID 12 (I): -2.287 -0.480 ----- 0.247 1.340 -0.493 RESID 13 (I): -1.780 -0.204 ----- 0.601 0.188 0.235 RESID 14 (S): -1.725 -0.101 ----- 0.295 -0.806 0.766 RESID 15 (R): -2.102 0.129 ----- -0.008 -0.429 0.168 RESID 16 (Y): -1.358 0.028 ----- -0.243 0.315 0.053 RESID 17 (L): -1.116 -0.319 ----- 0.959 -1.369 0.006 RESID 18 (R): -2.144 -0.080 ----- 0.880 0.165 0.351 RESID 19 (E): 0.701 0.110 ----- -0.509 0.549 -0.195 RESID 20 (Q): 2.127 -0.291 ----- 0.337 0.480 0.210 RESID 21 (A): -3.673 -0.065 ----- -0.189 0.980 0.036 RESID 22 (T): -5.783 0.028 ----- -0.313 0.674 0.182 RESID 23 (G): 0.771 ----- ----- 0.797 ----- 0.132 RESID 24 (A): 0.970 -0.261 ----- -0.305 -1.063 0.008 RESID 25 (K): 2.882 -0.906 ----- 0.298 -1.910 0.079 RESID 26 (D): 0.514 -0.176 ----- -0.258 -1.417 0.054 RESID 27 (T): 0.651 -0.187 ----- -0.466 -0.437 0.103 RESID 28 (K): 1.920 -0.095 ----- 0.366 -0.575 0.577 RESID 29 (P): ----- 0.116 ----- -0.482 0.329 ----- RESID 30 (M): -2.642 0.014 ----- -0.259 0.323 0.590 RESID 31 (G): -1.579 ----- ----- -1.088 ----- 0.278 RESID 32 (R): 0.490 0.071 ----- -1.339 -0.285 -0.035 RESID 33 (S): 8.071 -0.012 ----- -0.632 -2.090 0.757 RESID 34 (G): 0.890 ----- ----- 1.671 ----- 0.093 RESID 35 (A): -3.758 0.233 ----- 0.008 -0.460 0.007 RESID 36 (T): 0.479 -0.035 ----- 0.761 -0.246 -0.277 RESID 37 (S): 1.271 -0.040 ----- 0.905 -0.512 0.704 RESID 38 (R): -0.198 -0.051 ----- 0.237 -0.546 0.433 RESID 39 (K): 0.189 -0.029 ----- -0.527 0.996 -0.371 RESID 40 (A): 2.283 -0.101 ----- 0.678 0.262 1.420 RESID 41 (L): -0.092 -0.013 ----- 0.150 -0.118 0.118 RESID 42 (E): 0.454 -0.119 ----- 0.048 0.034 -0.490 RESID 43 (T): -1.076 -0.329 ----- 0.888 -0.525 0.444 RESID 44 (L): 2.090 -0.206 ----- 0.012 0.014 -0.190 RESID 45 (R): -0.259 -0.450 ----- 0.948 0.542 0.670 RESID 46 (R): -2.669 0.041 ----- -0.412 0.311 -0.229 RESID 47 (V): 0.279 -0.295 ----- -0.921 0.327 0.570 RESID 48 (G): 0.603 ----- ----- -1.031 ----- 0.421 RESID 49 (D): -0.607 -0.088 ----- 0.348 0.092 -0.674 RESID 50 (G): -1.457 ----- ----- -0.259 ----- 0.082 RESID 51 (V): -0.701 0.212 ----- 0.187 0.469 -0.671 RESID 52 (Q): -0.188 -0.116 ----- 0.914 0.927 -0.164 RESID 53 (R): -1.497 -0.018 ----- 0.687 0.090 -0.246 RESID 54 (N): 0.226 -0.080 ----- -0.801 0.036 0.268 RESID 55 (H): -3.076 0.159 ----- -2.382 -1.713 -0.609 RESID 56 (E): 0.756 -0.215 ----- 1.337 0.684 -1.214 RESID 57 (T): -1.016 -0.053 ----- 0.507 -0.688 0.170 RESID 58 (A): 2.933 -0.022 ----- 0.206 -0.329 0.329 RESID 59 (F): 0.667 0.331 ----- -2.507 -3.178 0.881 RESID 60 (Q): 1.657 0.046 ----- 0.210 0.173 -0.262 RESID 61 (G): 0.163 ----- ----- 0.216 ----- -0.047 RESID 62 (M): 0.990 -0.252 ----- 0.397 0.782 0.361 RESID 63 (L): -0.561 0.143 ----- -0.809 1.228 -0.399 RESID 64 (R): -0.456 -0.009 ----- 0.000 -0.348 -0.313 RESID 65 (K): -0.540 -0.225 ----- 0.256 -0.433 -0.301 RESID 66 (L): -1.323 -0.129 ----- -0.582 0.480 0.096 RESID 67 (D): 0.517 0.090 ----- -1.128 -0.133 0.007 RESID 68 (I): -1.339 -0.005 ----- -0.075 0.962 -0.264 RESID 69 (K): -0.075 0.053 ----- 0.608 0.202 0.844 RESID 70 (N): -1.860 -0.102 ----- -0.168 -0.895 -0.266 RESID 71 (E): -0.814 0.015 ----- -0.129 -0.059 -0.025 RESID 72 (D): 1.101 0.061 ----- -0.760 -0.884 -0.551 RESID 73 (D): 0.192 0.140 ----- -0.956 1.368 0.376 RESID 74 (V): -2.783 0.110 ----- -1.107 -0.484 0.208 RESID 75 (K): 0.227 0.128 ----- -0.507 -0.144 -0.064 RESID 76 (S): -1.379 0.177 ----- -0.829 0.245 -0.006 RESID 77 (L): 0.261 0.253 ----- -1.077 0.227 -0.297 RESID 78 (S): 1.117 -0.077 ----- -0.025 -0.841 0.179 RESID 79 (R): -0.760 -0.083 ----- 0.229 0.354 0.084 RESID 80 (V): -3.739 0.587 ----- -2.008 0.735 -0.049 RESID 81 (M): -0.506 -0.082 ----- 1.001 1.244 -0.203 RESID 82 (I): -2.123 -0.076 ----- -1.667 0.418 0.041 RESID 83 (H): 1.062 0.007 ----- -0.572 0.079 -0.035 RESID 84 (V): -2.613 -0.053 ----- -1.086 0.865 -0.110 RESID 85 (F): 0.972 0.269 ----- -0.020 1.345 0.442 RESID 86 (S): -1.693 0.115 ----- -1.495 0.159 -0.106 RESID 87 (D): 0.477 0.017 ----- -1.252 -0.757 -0.010 RESID 88 (G): -1.676 ----- ----- -0.245 ----- -0.328 RESID 89 (V): 6.539 -0.544 ----- 2.173 -0.726 0.429 RESID 90 (T): 7.349 -0.101 ----- -1.146 0.431 -0.259 RESID 91 (N): ----- -0.137 ----- -2.578 1.355 1.019 RESID 92 (W): 2.525 0.535 ----- 2.234 3.828 1.893 RESID 93 (G): 1.886 ----- ----- 0.751 ----- 0.286 RESID 94 (R): 2.416 0.118 ----- -0.255 0.784 0.160 RESID 95 (I): 0.416 -0.255 ----- 2.055 0.698 -0.342 RESID 96 (V): -1.261 0.269 ----- -0.185 -0.210 1.294 RESID 97 (T): 5.841 -0.199 ----- 1.395 -1.419 0.375 RESID 98 (L): -1.407 -0.243 ----- 0.540 -0.630 -0.155 RESID 99 (I): -0.259 -0.125 ----- 0.764 0.970 -0.060 RESID 100 (S): -0.032 0.058 ----- 0.734 -0.095 0.334 RESID 101 (F): 2.051 -0.369 ----- 0.545 -1.221 -0.023 RESID 102 (G): -0.750 ----- ----- 1.157 ----- -0.188 RESID 103 (A): 0.073 -0.149 ----- 1.006 -0.070 0.192 RESID 104 (F): 0.429 -0.295 ----- 0.850 0.501 0.045 RESID 105 (V): 1.242 -0.209 ----- -0.162 -0.178 0.265 RESID 106 (A): 0.737 -0.135 ----- 0.108 -0.000 0.638 RESID 107 (K): -2.405 -0.053 ----- 0.468 -0.180 -0.140 RESID 108 (H): 1.400 -0.031 ----- 0.566 0.280 -0.150 RESID 109 (L): -2.169 -0.144 ----- -0.806 -1.888 0.317 RESID 110 (K): -1.654 -0.309 ----- 0.087 0.439 -0.562 RESID 111 (T): 1.129 -0.041 ----- 0.165 -0.131 0.160 RESID 112 (I): -1.883 0.043 ----- 0.657 -0.809 0.051 RESID 113 (N): -0.415 0.097 ----- -0.078 -0.563 0.151 RESID 114 (Q): 2.005 0.201 ----- -0.349 0.022 0.407 RESID 115 (E): 0.330 -0.216 ----- -0.467 0.175 0.257 RESID 116 (S): 2.267 0.039 ----- -0.547 -0.848 0.224 RESID 117 (S): -1.855 0.256 ----- -1.007 1.355 0.220 RESID 118 (I): 1.152 -0.145 ----- 0.791 -0.650 0.551 RESID 119 (E): -0.221 0.075 ----- 0.312 -1.653 0.502 RESID 120 (P): ----- -0.055 ----- 0.184 -1.276 ----- RESID 121 (L): 0.620 -0.060 ----- 0.704 -0.703 -0.220 RESID 122 (A): 0.817 -0.150 ----- -0.054 -0.243 0.323 RESID 123 (E): 2.010 -0.038 ----- 0.453 -0.240 0.152 RESID 124 (S): 0.048 0.121 ----- -0.195 0.191 0.241 RESID 125 (I): -1.520 -0.156 ----- 0.335 0.686 -0.015 RESID 126 (T): 0.472 -0.478 ----- 1.240 -1.071 -0.075 RESID 127 (D): -1.826 -0.164 ----- 0.628 0.776 0.518 RESID 128 (V): -2.787 0.008 ----- -0.341 -0.626 -0.005 RESID 129 (L): 0.150 -0.030 ----- 0.458 0.565 0.325 RESID 130 (V): -2.906 -0.177 ----- 0.329 0.166 0.877 RESID 131 (R): -3.964 0.164 ----- 0.116 -0.321 0.370 RESID 132 (T): -3.286 0.065 ----- 1.970 -0.343 -0.291 RESID 133 (K): -1.823 0.226 ----- -2.015 -0.922 0.204 RESID 134 (R): -2.130 -0.138 ----- 0.294 0.103 -0.473 RESID 135 (D): -5.506 -0.106 ----- -0.389 0.299 -0.375 RESID 136 (W): 0.944 -0.462 ----- 2.135 -0.182 -0.309 RESID 137 (L): -1.447 -0.372 ----- 0.224 1.636 0.613 RESID 138 (V): 0.644 -0.191 ----- 1.039 -0.206 1.061 RESID 139 (K): 2.234 -0.063 ----- 0.076 -0.370 -0.786 RESID 140 (Q): -0.032 -0.576 ----- -0.173 -2.456 -0.777 RESID 141 (R): -5.521 -0.069 ----- 0.875 -1.629 0.423 RESID 142 (G): 0.350 ----- ----- -1.286 ----- 0.254 RESID 143 (W): 2.411 -0.071 ----- 0.192 -0.837 1.436 RESID 144 (D): 0.616 0.137 ----- 0.299 0.106 -0.031 RESID 145 (G): 1.506 ----- ----- 0.180 ----- -0.919 RESID 146 (F): 0.764 -1.767 ----- -0.150 -0.615 -0.860 RESID 147 (V): -1.871 -0.036 ----- -0.055 1.032 0.080 RESID 148 (E): -2.137 -0.088 ----- -0.054 0.281 -0.295 RESID 149 (F): -1.099 -0.480 ----- 0.500 -0.574 0.108 RESID 150 (F): -1.838 -0.109 ----- 0.086 0.046 -0.721 RESID 151 (H): 1.925 0.081 ----- 0.146 1.070 -0.173 RESID 152 (V): 0.202 -0.104 ----- -2.635 -0.290 0.089 RESID 153 (E): 2.952 -0.236 ----- 1.059 2.059 0.039 RESID 154 (D): 1.786 -0.057 ----- 0.462 -2.343 0.991 RESID 155 (L): 7.659 -0.824 ----- 0.013 -1.292 -0.133 RESID 156 (E): 1.138 -0.180 ----- 0.580 -2.472 0.022 RESID 157 (G): -0.591 ----- ----- -0.260 ----- 0.383 RESID 158 (G): -0.086 ----- ----- 0.145 ----- 0.399 RESID 159 (H): -3.633 0.267 ----- -0.475 0.084 -0.193 RESID 161 (H): 7.108 -0.082 ----- ----- ----- -0.014 DATA CS_STAT_INFO N RMS: 2.308 ppm Count: 155 Average Difference: 0.047 +/- 2.315 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 172 Average Difference: 0.027 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.874 ppm Count: 158 Average Difference: -0.011 +/- 0.876 ppm DATA CS_STAT_INFO CB RMS: 0.930 ppm Count: 145 Average Difference: 0.100 +/- 0.928 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 156 Average Difference: -0.100 +/- 0.455 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.333 4.333 4.771 -0.438 RESID 2 (E): CA 56.183 56.183 55.863 0.320 RESID 2 (E): CB 30.150 30.150 32.177 -2.027 RESID 3 (D): N 122.553 122.553 118.778 3.775 RESID 3 (D): HA 4.729 4.729 4.724 0.005 RESID 3 (D): CA 53.659 53.659 53.074 0.585 RESID 3 (D): CB 41.319 41.319 43.706 -2.388 RESID 3 (D): H 8.437 8.437 8.241 0.196 RESID 4 (E): N 125.121 125.121 119.198 5.923 RESID 4 (E): HA 4.235 4.235 4.136 0.099 RESID 4 (E): CA 58.915 58.915 59.297 -0.382 RESID 4 (E): CB 29.274 29.274 29.918 -0.644 RESID 4 (E): H 8.726 8.726 8.644 0.082 RESID 5 (L): N 120.976 120.976 120.389 0.587 RESID 5 (L): HA 4.517 4.517 4.170 0.347 RESID 5 (L): CA 57.939 57.939 57.740 0.199 RESID 5 (L): CB 40.917 40.917 41.769 -0.852 RESID 5 (L): H 8.381 8.381 8.089 0.292 RESID 6 (Y): N 123.977 123.977 120.104 3.873 RESID 6 (Y): HA 3.865 3.865 4.205 -0.340 RESID 6 (Y): CA 62.721 62.721 61.644 1.077 RESID 6 (Y): CB 38.475 38.475 38.308 0.167 RESID 6 (Y): H 8.342 8.342 8.060 0.282 RESID 7 (R): N 118.301 118.301 117.913 0.388 RESID 7 (R): HA 3.828 3.828 3.895 -0.067 RESID 7 (R): CA 59.619 59.619 58.258 1.361 RESID 7 (R): CB 29.720 29.720 29.246 0.474 RESID 7 (R): H 8.452 8.452 7.979 0.473 RESID 8 (Q): N 119.421 119.421 120.178 -0.757 RESID 8 (Q): HA 3.944 3.944 3.999 -0.055 RESID 8 (Q): CA 58.827 58.827 59.251 -0.424 RESID 8 (Q): CB 28.918 28.918 28.891 0.027 RESID 8 (Q): H 8.894 8.894 8.679 0.215 RESID 9 (S): N 113.384 113.384 116.251 -2.867 RESID 9 (S): HA 4.007 4.007 3.950 0.057 RESID 9 (S): CA 62.117 62.117 61.708 0.409 RESID 9 (S): CB 63.544 63.544 63.317 0.227 RESID 9 (S): H 8.018 8.018 8.383 -0.365 RESID 10 (L): N 121.112 121.112 124.459 -3.347 RESID 10 (L): HA 4.130 4.130 4.007 0.123 RESID 10 (L): CA 57.022 57.022 57.678 -0.656 RESID 10 (L): CB 41.146 41.146 41.446 -0.300 RESID 10 (L): H 8.599 8.599 8.320 0.279 RESID 11 (E): N 120.653 120.653 119.834 0.819 RESID 11 (E): HA 3.914 3.914 3.972 -0.058 RESID 11 (E): CA 59.627 59.627 59.288 0.339 RESID 11 (E): CB 29.298 29.298 29.622 -0.324 RESID 11 (E): H 7.806 7.806 8.020 -0.214 RESID 12 (I): N 117.297 117.297 119.572 -2.275 RESID 12 (I): HA 3.121 3.121 3.482 -0.361 RESID 12 (I): CA 65.774 65.774 65.527 0.247 RESID 12 (I): CB 39.143 39.143 37.617 1.526 RESID 12 (I): H 7.401 7.401 7.607 -0.206 RESID 13 (I): N 117.560 117.560 118.973 -1.413 RESID 13 (I): HA 3.302 3.302 3.543 -0.241 RESID 13 (I): CA 66.420 66.420 65.700 0.720 RESID 13 (I): CB 37.714 37.714 37.604 0.110 RESID 13 (I): H 8.378 8.378 8.252 0.126 RESID 14 (S): N 113.892 113.892 116.864 -2.972 RESID 14 (S): HA 3.889 3.889 4.029 -0.140 RESID 14 (S): CA 62.310 62.310 62.137 0.173 RESID 14 (S): CB 62.282 62.282 62.782 -0.500 RESID 14 (S): H 9.048 9.048 8.469 0.579 RESID 15 (R): N 118.890 118.890 121.500 -2.610 RESID 15 (R): HA 4.033 4.033 3.986 0.047 RESID 15 (R): CA 59.496 59.496 59.432 0.064 RESID 15 (R): CB 29.727 29.727 30.004 -0.277 RESID 15 (R): H 7.655 7.655 7.880 -0.225 RESID 16 (Y): N 119.757 119.757 121.672 -1.915 RESID 16 (Y): HA 4.146 4.146 4.154 -0.008 RESID 16 (Y): CA 61.265 61.265 61.364 -0.099 RESID 16 (Y): CB 38.495 38.495 38.241 0.254 RESID 16 (Y): H 8.351 8.351 7.913 0.438 RESID 17 (L): N 118.494 118.494 119.145 -0.651 RESID 17 (L): HA 3.375 3.375 3.764 -0.389 RESID 17 (L): CA 59.627 59.627 58.143 1.484 RESID 17 (L): CB 39.949 39.949 41.062 -1.113 RESID 17 (L): H 8.578 8.578 8.682 -0.104 RESID 18 (R): N 115.962 115.962 119.461 -3.499 RESID 18 (R): HA 3.858 3.858 3.870 -0.012 RESID 18 (R): CA 60.233 60.233 59.254 0.979 RESID 18 (R): CB 29.993 29.993 29.634 0.359 RESID 18 (R): H 8.044 8.044 8.208 -0.164 RESID 19 (E): N 120.998 120.998 119.100 1.898 RESID 19 (E): HA 4.153 4.153 4.146 0.007 RESID 19 (E): CA 58.857 58.857 58.643 0.214 RESID 19 (E): CB 29.661 29.661 28.798 0.863 RESID 19 (E): H 8.268 8.268 8.195 0.073 RESID 20 (Q): N 119.903 119.903 117.945 1.958 RESID 20 (Q): HA 3.715 3.715 4.025 -0.310 RESID 20 (Q): CA 58.008 58.008 57.834 0.174 RESID 20 (Q): CB 28.666 28.666 27.960 0.706 RESID 20 (Q): H 8.193 8.193 8.193 -0.000 RESID 21 (A): N 117.771 117.771 121.982 -4.211 RESID 21 (A): HA 3.985 3.985 4.199 -0.214 RESID 21 (A): CA 54.397 54.397 55.019 -0.622 RESID 21 (A): CB 20.022 20.022 18.506 1.516 RESID 21 (A): H 7.883 7.883 7.943 -0.060 RESID 22 (T): N 103.721 103.721 109.622 -5.901 RESID 22 (T): HA 4.279 4.279 4.226 0.053 RESID 22 (T): CA 62.357 62.357 62.831 -0.474 RESID 22 (T): CB 71.071 71.071 70.165 0.906 RESID 22 (T): H 8.024 8.024 8.019 0.005 RESID 23 (G): N 111.610 111.610 110.556 1.054 RESID 23 (G): CA 45.574 45.574 45.289 0.285 RESID 23 (G): H 8.155 8.155 7.977 0.178 RESID 24 (A): N 123.004 123.004 121.904 1.100 RESID 24 (A): HA 4.526 4.526 4.749 -0.223 RESID 24 (A): CA 50.763 50.763 51.750 -0.987 RESID 24 (A): CB 20.186 20.186 21.062 -0.876 RESID 24 (A): H 7.763 7.763 8.184 -0.421 RESID 25 (K): N 121.392 121.392 119.054 2.338 RESID 25 (K): HA 4.181 4.181 4.583 -0.402 RESID 25 (K): CA 55.729 55.729 55.194 0.535 RESID 25 (K): CB 33.175 33.175 34.513 -1.338 RESID 25 (K): H 8.349 8.349 8.108 0.241 RESID 26 (D): N 124.433 124.433 121.101 3.332 RESID 26 (D): HA 4.618 4.618 4.646 -0.028 RESID 26 (D): CA 53.735 53.735 53.502 0.233 RESID 26 (D): CB 41.402 41.402 42.656 -1.254 RESID 26 (D): H 8.803 8.803 8.493 0.310 RESID 27 (T): N 116.332 116.332 112.432 3.900 RESID 27 (T): HA 4.249 4.249 4.396 -0.147 RESID 27 (T): CA 61.268 61.268 62.050 -0.782 RESID 27 (T): CB 68.993 68.993 69.175 -0.182 RESID 27 (T): H 8.363 8.363 8.014 0.349 RESID 28 (K): N 125.551 125.551 123.536 2.015 RESID 28 (K): HA 4.437 4.437 4.753 -0.316 RESID 28 (K): CA 55.188 55.188 53.852 1.336 RESID 28 (K): CB 31.409 31.409 32.691 -1.282 RESID 28 (K): H 8.346 8.346 8.444 -0.099 RESID 29 (P): HA 4.392 4.392 4.295 0.097 RESID 29 (P): CA 63.164 63.164 63.412 -0.248 RESID 29 (P): CB 31.904 31.904 32.067 -0.163 RESID 30 (M): N 121.136 121.136 120.642 0.494 RESID 30 (M): HA 4.381 4.381 4.522 -0.141 RESID 30 (M): CA 55.229 55.229 54.645 0.584 RESID 30 (M): CB 33.819 33.819 33.673 0.146 RESID 30 (M): H 8.585 8.585 8.102 0.483 RESID 31 (G): N 109.849 109.849 107.625 2.224 RESID 31 (G): CA 44.983 44.983 44.505 0.478 RESID 31 (G): H 8.930 8.930 8.725 0.205 RESID 32 (R): N 121.001 121.001 121.102 -0.101 RESID 32 (R): HA 4.239 4.239 4.194 0.045 RESID 32 (R): CA 56.755 56.755 57.395 -0.640 RESID 32 (R): CB 30.110 30.110 30.246 -0.136 RESID 32 (R): H 8.447 8.447 8.518 -0.071 RESID 33 (S): N 119.991 119.991 114.146 5.845 RESID 33 (S): HA 4.386 4.386 4.447 -0.061 RESID 33 (S): CA 58.502 58.502 58.360 0.142 RESID 33 (S): CB 62.609 62.609 63.412 -0.803 RESID 33 (S): H 8.667 8.667 7.922 0.745 RESID 34 (G): N 108.582 108.582 109.893 -1.311 RESID 34 (G): CA 46.637 46.637 44.816 1.821 RESID 34 (G): H 8.216 8.216 8.369 -0.153 RESID 35 (A): N 123.445 123.445 124.622 -1.177 RESID 35 (A): HA 4.193 4.193 4.021 0.172 RESID 35 (A): CA 54.770 54.770 55.286 -0.516 RESID 35 (A): CB 18.437 18.437 18.324 0.113 RESID 35 (A): H 8.506 8.506 8.435 0.071 RESID 36 (T): N 115.716 115.716 114.232 1.484 RESID 36 (T): HA 3.919 3.919 3.986 -0.067 RESID 36 (T): CA 67.249 67.249 66.708 0.541 RESID 36 (T): CB 68.225 68.225 68.541 -0.316 RESID 36 (T): H 8.262 8.262 8.307 -0.045 RESID 37 (S): N 117.911 117.911 117.243 0.668 RESID 37 (S): HA 3.869 3.869 4.136 -0.267 RESID 37 (S): CA 62.333 62.333 61.145 1.188 RESID 37 (S): CB 62.333 62.333 62.854 -0.521 RESID 37 (S): H 8.389 8.389 8.088 0.301 RESID 38 (R): N 120.924 120.924 122.880 -1.956 RESID 38 (R): HA 3.901 3.901 4.106 -0.205 RESID 38 (R): CA 59.923 59.923 58.487 1.436 RESID 38 (R): CB 29.759 29.759 29.781 -0.022 RESID 38 (R): H 8.278 8.278 8.338 -0.060 RESID 39 (K): N 119.172 119.172 118.786 0.386 RESID 39 (K): HA 4.151 4.151 4.186 -0.035 RESID 39 (K): CA 59.086 59.086 59.064 0.022 RESID 39 (K): CB 32.807 32.807 32.140 0.667 RESID 39 (K): H 7.930 7.930 8.206 -0.276 RESID 40 (A): N 125.586 125.586 124.483 1.103 RESID 40 (A): HA 4.175 4.175 4.195 -0.020 RESID 40 (A): CA 55.633 55.633 55.051 0.582 RESID 40 (A): CB 18.675 18.675 18.342 0.333 RESID 40 (A): H 9.192 9.192 8.059 1.133 RESID 41 (L): N 120.080 120.080 119.644 0.436 RESID 41 (L): HA 3.930 3.930 3.865 0.065 RESID 41 (L): CA 58.169 58.169 57.793 0.376 RESID 41 (L): CB 41.683 41.683 41.636 0.047 RESID 41 (L): H 8.209 8.209 8.219 -0.010 RESID 42 (E): N 117.875 117.875 118.435 -0.560 RESID 42 (E): HA 3.977 3.977 4.006 -0.029 RESID 42 (E): CA 59.335 59.335 59.380 -0.045 RESID 42 (E): CB 29.176 29.176 29.108 0.068 RESID 42 (E): H 8.197 8.197 8.070 0.127 RESID 43 (T): N 116.912 116.912 117.107 -0.195 RESID 43 (T): HA 3.793 3.793 3.962 -0.169 RESID 43 (T): CA 67.517 67.517 67.228 0.289 RESID 43 (T): CB 68.089 68.089 68.503 -0.414 RESID 43 (T): H 8.183 8.183 7.753 0.430 RESID 44 (L): N 123.099 123.099 121.537 1.562 RESID 44 (L): HA 3.699 3.699 3.805 -0.106 RESID 44 (L): CA 58.261 58.261 58.116 0.145 RESID 44 (L): CB 40.988 40.988 41.291 -0.303 RESID 44 (L): H 8.509 8.509 8.561 -0.052 RESID 45 (R): N 116.885 116.885 117.091 -0.206 RESID 45 (R): HA 4.125 4.125 4.219 -0.094 RESID 45 (R): CA 59.617 59.617 59.529 0.089 RESID 45 (R): CB 30.423 30.423 29.795 0.628 RESID 45 (R): H 8.398 8.398 8.087 0.311 RESID 46 (R): N 117.297 117.297 120.276 -2.979 RESID 46 (R): HA 4.229 4.229 4.220 0.009 RESID 46 (R): CA 58.427 58.427 58.846 -0.419 RESID 46 (R): CB 30.408 30.408 30.154 0.254 RESID 46 (R): H 7.421 7.421 7.501 -0.080 RESID 47 (V): N 114.304 114.304 114.293 0.011 RESID 47 (V): HA 4.094 4.094 4.057 0.037 RESID 47 (V): CA 63.242 63.242 64.992 -1.750 RESID 47 (V): CB 32.378 32.378 31.586 0.792 RESID 47 (V): H 8.515 8.515 8.235 0.280 RESID 48 (G): N 110.132 110.132 108.927 1.205 RESID 48 (G): CA 46.588 46.588 47.479 -0.891 RESID 48 (G): H 8.890 8.890 8.740 0.150 RESID 49 (D): N 121.292 121.292 122.295 -1.003 RESID 49 (D): HA 4.456 4.456 4.415 0.041 RESID 49 (D): CA 57.787 57.787 57.610 0.177 RESID 49 (D): CB 40.912 40.912 40.763 0.149 RESID 49 (D): H 7.392 7.392 8.029 -0.637 RESID 50 (G): N 106.682 106.682 107.999 -1.317 RESID 50 (G): CA 46.932 46.932 46.916 0.016 RESID 50 (G): H 8.132 8.132 7.577 0.555 RESID 51 (V): N 121.747 121.747 123.045 -1.298 RESID 51 (V): HA 3.944 3.944 3.781 0.163 RESID 51 (V): CA 66.355 66.355 66.452 -0.097 RESID 51 (V): CB 31.594 31.594 31.271 0.323 RESID 51 (V): H 7.476 7.476 8.471 -0.995 RESID 52 (Q): N 118.494 118.494 118.081 0.413 RESID 52 (Q): HA 3.913 3.913 4.091 -0.178 RESID 52 (Q): CA 60.391 60.391 59.639 0.752 RESID 52 (Q): CB 29.682 29.682 28.609 1.073 RESID 52 (Q): H 8.439 8.439 8.474 -0.035 RESID 53 (R): N 116.807 116.807 118.229 -1.422 RESID 53 (R): HA 4.163 4.163 4.092 0.071 RESID 53 (R): CA 59.086 59.086 59.138 -0.052 RESID 53 (R): CB 30.009 30.009 30.247 -0.238 RESID 53 (R): H 7.873 7.873 7.797 0.076 RESID 54 (N): N 116.356 116.356 115.526 0.830 RESID 54 (N): HA 4.448 4.448 4.563 -0.115 RESID 54 (N): CA 54.694 54.694 55.400 -0.706 RESID 54 (N): CB 38.302 38.302 38.550 -0.248 RESID 54 (N): H 8.123 8.123 7.768 0.355 RESID 55 (H): N 114.809 114.809 118.787 -3.978 RESID 55 (H): HA 4.504 4.504 4.180 0.324 RESID 55 (H): CA 55.949 55.949 58.843 -2.894 RESID 55 (H): CB 28.341 28.341 29.851 -1.510 RESID 55 (H): H 7.558 7.558 8.498 -0.940 RESID 56 (E): N 121.943 121.943 120.468 1.475 RESID 56 (E): HA 3.640 3.640 3.446 0.194 RESID 56 (E): CA 61.360 61.360 60.210 1.150 RESID 56 (E): CB 30.006 30.006 29.240 0.766 RESID 56 (E): H 7.071 7.071 8.300 -1.229 RESID 57 (T): N 112.827 112.827 113.470 -0.643 RESID 57 (T): HA 3.984 3.984 4.087 -0.103 RESID 57 (T): CA 66.247 66.247 65.351 0.896 RESID 57 (T): CB 68.002 68.002 68.499 -0.497 RESID 57 (T): H 8.324 8.324 8.290 0.034 RESID 58 (A): N 126.520 126.520 124.133 2.387 RESID 58 (A): HA 4.147 4.147 4.045 0.102 RESID 58 (A): CA 54.707 54.707 54.622 0.085 RESID 58 (A): CB 17.734 17.734 17.918 -0.184 RESID 58 (A): H 7.910 7.910 7.152 0.758 RESID 59 (F): N 119.326 119.326 117.834 1.492 RESID 59 (F): HA 4.518 4.518 4.254 0.264 RESID 59 (F): CA 56.946 56.946 58.976 -2.030 RESID 59 (F): CB 34.583 34.583 37.811 -3.228 RESID 59 (F): H 9.017 9.017 8.040 0.977 RESID 60 (Q): N 119.670 119.670 118.577 1.093 RESID 60 (Q): HA 4.232 4.232 4.186 0.046 RESID 60 (Q): CA 59.359 59.359 59.580 -0.221 RESID 60 (Q): CB 28.009 28.009 27.939 0.070 RESID 60 (Q): H 8.678 8.678 8.686 -0.008 RESID 61 (G): N 106.140 106.140 106.123 0.017 RESID 61 (G): CA 47.085 47.085 47.041 0.044 RESID 61 (G): H 7.975 7.975 7.960 0.015 RESID 62 (M): N 120.973 120.973 120.361 0.612 RESID 62 (M): HA 4.080 4.080 4.264 -0.184 RESID 62 (M): CA 58.752 58.752 58.342 0.410 RESID 62 (M): CB 33.824 33.824 32.684 1.140 RESID 62 (M): H 8.007 8.007 7.603 0.404 RESID 63 (L): N 119.043 119.043 120.427 -1.384 RESID 63 (L): HA 4.139 4.139 4.104 0.035 RESID 63 (L): CA 57.645 57.645 57.979 -0.334 RESID 63 (L): CB 42.173 42.173 41.067 1.106 RESID 63 (L): H 8.394 8.394 8.504 -0.110 RESID 64 (R): N 117.294 117.294 118.555 -1.261 RESID 64 (R): HA 4.090 4.090 4.075 0.015 RESID 64 (R): CA 58.551 58.551 58.757 -0.206 RESID 64 (R): CB 29.772 29.772 30.032 -0.260 RESID 64 (R): H 7.912 7.912 8.086 -0.174 RESID 65 (K): N 116.840 116.840 117.498 -0.658 RESID 65 (K): HA 4.165 4.165 4.321 -0.156 RESID 65 (K): CA 57.175 57.175 57.763 -0.588 RESID 65 (K): CB 32.299 32.299 33.014 -0.715 RESID 65 (K): H 7.506 7.506 7.790 -0.284 RESID 66 (L): N 119.257 119.257 119.808 -0.551 RESID 66 (L): HA 4.232 4.232 4.432 -0.200 RESID 66 (L): CA 55.442 55.442 55.123 0.319 RESID 66 (L): CB 43.042 43.042 43.603 -0.561 RESID 66 (L): H 7.736 7.736 7.582 0.154 RESID 67 (D): N 119.743 119.743 112.782 6.961 RESID 67 (D): HA 4.457 4.457 4.406 0.051 RESID 67 (D): CA 53.850 53.850 56.178 -2.328 RESID 67 (D): CB 40.195 40.195 40.878 -0.683 RESID 67 (D): H 8.068 8.068 8.028 0.040 RESID 68 (I): N 120.055 120.055 116.413 3.642 RESID 68 (I): HA 3.870 3.870 3.962 -0.092 RESID 68 (I): CA 61.524 61.524 61.806 -0.282 RESID 68 (I): CB 37.986 37.986 37.139 0.847 RESID 68 (I): H 8.275 8.275 8.141 0.134 RESID 69 (K): N 126.186 126.186 125.500 0.686 RESID 69 (K): HA 4.481 4.481 4.418 0.063 RESID 69 (K): CA 56.304 56.304 56.451 -0.147 RESID 69 (K): CB 34.136 34.136 33.389 0.747 RESID 69 (K): H 9.722 9.722 8.892 0.830 RESID 70 (N): N 115.056 115.056 115.932 -0.876 RESID 70 (N): HA 4.700 4.700 4.792 -0.092 RESID 70 (N): CA 51.977 51.977 52.029 -0.052 RESID 70 (N): CB 39.474 39.474 39.551 -0.077 RESID 70 (N): H 7.959 7.959 8.277 -0.318 RESID 71 (E): N 118.214 118.214 119.243 -1.029 RESID 71 (E): HA 3.967 3.967 3.941 0.026 RESID 71 (E): CA 59.354 59.354 59.724 -0.370 RESID 71 (E): CB 29.520 29.520 29.706 -0.186 RESID 71 (E): H 8.831 8.831 8.889 -0.058 RESID 72 (D): N 120.319 120.319 117.994 2.325 RESID 72 (D): HA 4.422 4.422 4.337 0.085 RESID 72 (D): CA 57.036 57.036 57.601 -0.565 RESID 72 (D): CB 39.945 39.945 40.667 -0.723 RESID 72 (D): H 8.167 8.167 8.182 -0.015 RESID 73 (D): N 119.793 119.793 119.378 0.415 RESID 73 (D): HA 4.521 4.521 4.415 0.106 RESID 73 (D): CA 56.337 56.337 57.509 -1.172 RESID 73 (D): CB 41.927 41.927 40.561 1.366 RESID 73 (D): H 8.153 8.153 7.770 0.383 RESID 74 (V): N 117.572 117.572 120.433 -2.861 RESID 74 (V): HA 3.714 3.714 3.727 -0.013 RESID 74 (V): CA 65.498 65.498 65.847 -0.349 RESID 74 (V): CB 31.077 31.077 31.087 -0.010 RESID 74 (V): H 7.629 7.629 7.460 0.169 RESID 75 (K): N 119.403 119.403 119.144 0.259 RESID 75 (K): HA 4.154 4.154 4.102 0.052 RESID 75 (K): CA 59.034 59.034 58.399 0.635 RESID 75 (K): CB 31.909 31.909 31.441 0.468 RESID 75 (K): H 7.961 7.961 8.290 -0.329 RESID 76 (S): N 114.355 114.355 115.974 -1.619 RESID 76 (S): HA 4.453 4.453 4.307 0.146 RESID 76 (S): CA 60.061 60.061 61.289 -1.228 RESID 76 (S): CB 63.023 63.023 62.922 0.101 RESID 76 (S): H 7.919 7.919 7.840 0.079 RESID 77 (L): N 121.954 121.954 121.865 0.089 RESID 77 (L): HA 4.230 4.230 3.983 0.247 RESID 77 (L): CA 56.764 56.764 58.004 -1.240 RESID 77 (L): CB 41.695 41.695 41.527 0.168 RESID 77 (L): H 7.883 7.883 7.997 -0.114 RESID 78 (S): N 115.268 115.268 114.170 1.098 RESID 78 (S): HA 3.962 3.962 4.080 -0.118 RESID 78 (S): CA 62.337 62.337 62.054 0.283 RESID 78 (S): CB 62.218 62.218 63.102 -0.884 RESID 78 (S): H 8.185 8.185 8.016 0.169 RESID 79 (R): N 119.021 119.021 120.645 -1.624 RESID 79 (R): HA 4.090 4.090 4.126 -0.036 RESID 79 (R): CA 58.849 58.849 58.739 0.110 RESID 79 (R): CB 29.930 29.930 29.789 0.141 RESID 79 (R): H 7.684 7.684 7.507 0.177 RESID 80 (V): N 116.979 116.979 120.945 -3.966 RESID 80 (V): HA 3.953 3.953 3.830 0.123 RESID 80 (V): CA 64.228 64.228 66.047 -1.819 RESID 80 (V): CB 32.210 32.210 31.079 1.131 RESID 80 (V): H 7.479 7.479 8.051 -0.572 RESID 81 (M): N 117.822 117.822 118.496 -0.674 RESID 81 (M): HA 4.053 4.053 4.061 -0.008 RESID 81 (M): CA 58.322 58.322 57.435 0.887 RESID 81 (M): CB 32.555 32.555 31.324 1.231 RESID 81 (M): H 8.104 8.104 8.319 -0.215 RESID 82 (I): N 116.348 116.348 118.807 -2.459 RESID 82 (I): HA 3.815 3.815 3.787 0.028 RESID 82 (I): CA 63.653 63.653 65.000 -1.347 RESID 82 (I): CB 37.879 37.879 37.407 0.472 RESID 82 (I): H 7.789 7.789 8.038 -0.249 RESID 83 (H): N 118.994 118.994 117.695 1.299 RESID 83 (H): HA 4.409 4.409 4.492 -0.083 RESID 83 (H): CA 58.245 58.245 59.381 -1.136 RESID 83 (H): CB 29.735 29.735 29.799 -0.064 RESID 83 (H): H 7.543 7.543 7.565 -0.022 RESID 84 (V): N 117.112 117.112 120.314 -3.202 RESID 84 (V): HA 3.631 3.631 3.633 -0.002 RESID 84 (V): CA 64.628 64.628 66.065 -1.437 RESID 84 (V): CB 31.904 31.904 31.480 0.423 RESID 84 (V): H 7.713 7.713 8.111 -0.398 RESID 85 (F): N 115.531 115.531 115.155 0.376 RESID 85 (F): HA 4.733 4.733 4.458 0.275 RESID 85 (F): CA 57.326 57.326 57.729 -0.403 RESID 85 (F): CB 39.507 39.507 37.316 2.191 RESID 85 (F): H 7.743 7.743 7.453 0.290 RESID 86 (S): N 114.812 114.812 115.947 -1.135 RESID 86 (S): HA 4.275 4.275 4.228 0.047 RESID 86 (S): CA 59.832 59.832 60.465 -0.633 RESID 86 (S): CB 63.482 63.482 63.620 -0.138 RESID 86 (S): H 7.634 7.634 7.713 -0.079 RESID 87 (D): N 120.986 120.986 124.159 -3.173 RESID 87 (D): HA 4.491 4.491 4.580 -0.089 RESID 87 (D): CA 54.032 54.032 54.955 -0.923 RESID 87 (D): CB 40.411 40.411 39.758 0.653 RESID 87 (D): H 8.043 8.043 7.762 0.281 RESID 88 (G): N 108.171 108.171 111.587 -3.416 RESID 88 (G): CA 44.981 44.981 45.127 -0.146 RESID 88 (G): H 8.163 8.163 8.212 -0.049 RESID 89 (V): N 121.716 121.716 118.288 3.428 RESID 89 (V): HA 3.879 3.879 4.440 -0.561 RESID 89 (V): CA 62.471 62.471 58.850 3.621 RESID 89 (V): CB 32.418 32.418 33.959 -1.540 RESID 89 (V): H 7.886 7.886 7.547 0.339 RESID 90 (T): N 121.669 121.669 119.993 1.676 RESID 90 (T): HA 3.657 3.657 4.147 -0.490 RESID 90 (T): CA 62.473 62.473 63.101 -0.628 RESID 90 (T): CB 68.528 68.528 67.781 0.747 RESID 90 (T): H 8.201 8.201 8.352 -0.151 RESID 91 (N): HA 4.162 4.162 4.662 -0.500 RESID 91 (N): CA 51.748 51.748 52.308 -0.560 RESID 91 (N): CB 39.645 39.645 41.446 -1.801 RESID 91 (N): H 8.826 8.826 7.795 1.031 RESID 92 (W): N 118.437 118.437 119.342 -0.905 RESID 92 (W): HA 4.739 4.739 4.837 -0.098 RESID 92 (W): CA 60.233 60.233 57.435 2.798 RESID 92 (W): CB 30.167 30.167 30.294 -0.128 RESID 92 (W): H 8.942 8.942 8.707 0.235 RESID 93 (G): N 108.154 108.154 109.508 -1.354 RESID 93 (G): CA 47.544 47.544 47.444 0.100 RESID 93 (G): H 8.697 8.697 8.619 0.078 RESID 94 (R): N 122.547 122.547 119.124 3.423 RESID 94 (R): HA 4.072 4.072 3.980 0.092 RESID 94 (R): CA 58.556 58.556 58.661 -0.105 RESID 94 (R): CB 30.201 30.201 29.298 0.903 RESID 94 (R): H 8.353 8.353 8.101 0.252 RESID 95 (I): N 120.130 120.130 120.255 -0.125 RESID 95 (I): HA 3.708 3.708 3.921 -0.213 RESID 95 (I): CA 65.511 65.511 63.323 2.188 RESID 95 (I): CB 37.486 37.486 36.914 0.572 RESID 95 (I): H 7.545 7.545 7.804 -0.259 RESID 96 (V): N 119.403 119.403 120.320 -0.917 RESID 96 (V): HA 3.723 3.723 3.600 0.123 RESID 96 (V): CA 67.249 67.249 67.210 0.039 RESID 96 (V): CB 31.001 31.001 31.235 -0.234 RESID 96 (V): H 8.990 8.990 7.855 1.135 RESID 97 (T): N 122.016 122.016 117.426 4.590 RESID 97 (T): HA 3.784 3.784 4.017 -0.233 RESID 97 (T): CA 68.159 68.159 66.971 1.188 RESID 97 (T): CB 67.212 67.212 68.755 -1.543 RESID 97 (T): H 8.605 8.605 8.436 0.169 RESID 98 (L): N 122.476 122.476 123.576 -1.100 RESID 98 (L): HA 3.805 3.805 4.033 -0.228 RESID 98 (L): CA 58.818 58.818 58.264 0.554 RESID 98 (L): CB 41.158 41.158 41.763 -0.605 RESID 98 (L): H 7.769 7.769 7.624 0.145 RESID 99 (I): N 117.997 117.997 117.670 0.327 RESID 99 (I): HA 3.509 3.509 3.660 -0.151 RESID 99 (I): CA 66.261 66.261 65.632 0.629 RESID 99 (I): CB 38.350 38.350 37.551 0.799 RESID 99 (I): H 8.175 8.175 8.044 0.131 RESID 100 (S): N 116.934 116.934 117.440 -0.506 RESID 100 (S): HA 4.447 4.447 4.539 -0.092 RESID 100 (S): CA 63.290 63.290 61.840 1.450 RESID 100 (S): CB 62.867 62.867 63.272 -0.405 RESID 100 (S): H 8.989 8.989 8.523 0.466 RESID 101 (F): N 124.640 124.640 123.822 0.818 RESID 101 (F): HA 3.420 3.420 3.860 -0.440 RESID 101 (F): CA 60.499 60.499 59.823 0.676 RESID 101 (F): CB 37.333 37.333 38.346 -1.013 RESID 101 (F): H 8.513 8.513 8.261 0.252 RESID 102 (G): N 106.116 106.116 106.732 -0.616 RESID 102 (G): CA 48.166 48.166 46.953 1.213 RESID 102 (G): H 8.111 8.111 7.967 0.144 RESID 103 (A): N 124.560 124.560 124.599 -0.039 RESID 103 (A): HA 3.780 3.780 3.921 -0.141 RESID 103 (A): CA 55.646 55.646 54.733 0.913 RESID 103 (A): CB 18.476 18.476 18.526 -0.050 RESID 103 (A): H 8.437 8.437 8.100 0.337 RESID 104 (F): N 120.981 120.981 119.762 1.219 RESID 104 (F): HA 3.989 3.989 4.172 -0.183 RESID 104 (F): CA 62.258 62.258 61.327 0.931 RESID 104 (F): CB 39.949 39.949 39.398 0.551 RESID 104 (F): H 8.213 8.213 8.198 0.015 RESID 105 (V): N 120.473 120.473 119.209 1.264 RESID 105 (V): HA 3.236 3.236 3.396 -0.160 RESID 105 (V): CA 66.348 66.348 66.223 0.125 RESID 105 (V): CB 30.720 30.720 31.020 -0.300 RESID 105 (V): H 8.513 8.513 7.924 0.589 RESID 106 (A): N 123.948 123.948 123.399 0.549 RESID 106 (A): HA 3.660 3.660 3.813 -0.153 RESID 106 (A): CA 55.607 55.607 55.616 -0.009 RESID 106 (A): CB 18.003 18.003 18.191 -0.188 RESID 106 (A): H 8.807 8.807 8.065 0.742 RESID 107 (K): N 115.836 115.836 117.429 -1.593 RESID 107 (K): HA 3.733 3.733 3.880 -0.147 RESID 107 (K): CA 60.462 60.462 59.021 1.441 RESID 107 (K): CB 31.907 31.907 31.771 0.136 RESID 107 (K): H 7.934 7.934 7.674 0.260 RESID 108 (H): N 120.459 120.459 120.321 0.138 RESID 108 (H): HA 4.212 4.212 4.247 -0.035 RESID 108 (H): CA 59.623 59.623 59.067 0.556 RESID 108 (H): CB 29.838 29.838 29.647 0.191 RESID 108 (H): H 7.254 7.254 7.424 -0.170 RESID 109 (L): N 118.336 118.336 120.410 -2.074 RESID 109 (L): HA 3.640 3.640 3.747 -0.107 RESID 109 (L): CA 56.945 56.945 57.909 -0.964 RESID 109 (L): CB 39.709 39.709 41.642 -1.933 RESID 109 (L): H 8.709 8.709 8.331 0.378 RESID 110 (K): N 118.036 118.036 118.854 -0.818 RESID 110 (K): HA 3.944 3.944 3.916 0.028 RESID 110 (K): CA 58.967 58.967 59.604 -0.637 RESID 110 (K): CB 32.220 32.220 32.245 -0.025 RESID 110 (K): H 7.752 7.752 8.165 -0.413 RESID 111 (T): N 115.985 115.985 116.160 -0.175 RESID 111 (T): HA 3.990 3.990 4.009 -0.019 RESID 111 (T): CA 65.921 65.921 66.067 -0.145 RESID 111 (T): CB 68.611 68.611 68.782 -0.171 RESID 111 (T): H 7.832 7.832 7.685 0.147 RESID 112 (I): N 112.606 112.606 113.627 -1.021 RESID 112 (I): HA 4.454 4.454 4.308 0.146 RESID 112 (I): CA 60.922 60.922 60.620 0.302 RESID 112 (I): CB 36.813 36.813 37.217 -0.404 RESID 112 (I): H 7.262 7.262 7.258 0.004 RESID 113 (N): N 116.297 116.297 115.728 0.569 RESID 113 (N): HA 4.576 4.576 4.397 0.179 RESID 113 (N): CA 54.653 54.653 55.096 -0.443 RESID 113 (N): CB 36.497 36.497 36.887 -0.390 RESID 113 (N): H 7.816 7.816 8.049 -0.233 RESID 114 (Q): N 117.958 117.958 118.148 -0.190 RESID 114 (Q): HA 4.739 4.739 4.347 0.392 RESID 114 (Q): CA 54.079 54.079 55.114 -1.035 RESID 114 (Q): CB 28.840 28.840 26.178 2.662 RESID 114 (Q): H 8.522 8.522 8.433 0.089 RESID 115 (E): N 120.597 120.597 121.380 -0.783 RESID 115 (E): HA 3.646 3.646 3.907 -0.261 RESID 115 (E): CA 59.569 59.569 59.600 -0.031 RESID 115 (E): CB 29.061 29.061 29.343 -0.282 RESID 115 (E): H 8.881 8.881 7.782 1.099 RESID 116 (S): N 115.352 115.352 113.061 2.291 RESID 116 (S): HA 4.250 4.250 4.221 0.029 RESID 116 (S): CA 60.593 60.593 60.861 -0.268 RESID 116 (S): CB 62.231 62.231 62.969 -0.738 RESID 116 (S): H 8.702 8.702 8.515 0.187 RESID 117 (S): N 116.944 116.944 115.884 1.060 RESID 117 (S): HA 4.461 4.461 4.402 0.059 RESID 117 (S): CA 60.219 60.219 59.785 0.434 RESID 117 (S): CB 64.116 64.116 63.731 0.385 RESID 117 (S): H 7.963 7.963 7.642 0.321 RESID 118 (I): N 122.505 122.505 122.784 -0.279 RESID 118 (I): HA 3.419 3.419 3.564 -0.145 RESID 118 (I): CA 66.227 66.227 65.455 0.772 RESID 118 (I): CB 36.723 36.723 37.564 -0.841 RESID 118 (I): H 7.945 7.945 7.567 0.378 RESID 119 (E): N 119.604 119.604 119.425 0.179 RESID 119 (E): HA 4.244 4.244 4.128 0.116 RESID 119 (E): CA 61.540 61.540 61.660 -0.120 RESID 119 (E): CB 26.092 26.092 27.626 -1.534 RESID 119 (E): H 8.244 8.244 7.901 0.343 RESID 120 (P): HA 4.446 4.446 4.493 -0.047 RESID 120 (P): CA 65.583 65.583 65.478 0.105 RESID 120 (P): CB 30.167 30.167 31.508 -1.341 RESID 121 (L): N 120.974 120.974 120.261 0.713 RESID 121 (L): HA 3.990 3.990 4.004 -0.014 RESID 121 (L): CA 58.436 58.436 57.741 0.695 RESID 121 (L): CB 40.988 40.988 41.671 -0.683 RESID 121 (L): H 7.587 7.587 7.832 -0.245 RESID 122 (A): N 121.982 121.982 120.910 1.072 RESID 122 (A): HA 3.743 3.743 3.863 -0.120 RESID 122 (A): CA 55.233 55.233 55.216 0.017 RESID 122 (A): CB 17.687 17.687 17.957 -0.270 RESID 122 (A): H 8.593 8.593 8.327 0.266 RESID 123 (E): N 120.516 120.516 118.458 2.058 RESID 123 (E): HA 3.862 3.862 3.867 -0.005 RESID 123 (E): CA 59.995 59.995 59.455 0.540 RESID 123 (E): CB 29.298 29.298 29.602 -0.305 RESID 123 (E): H 8.568 8.568 8.371 0.197 RESID 124 (S): N 116.054 116.054 116.238 -0.184 RESID 124 (S): HA 4.367 4.367 4.220 0.147 RESID 124 (S): CA 62.240 62.240 62.464 -0.224 RESID 124 (S): CB 63.074 63.074 62.827 0.247 RESID 124 (S): H 8.282 8.282 8.169 0.113 RESID 125 (I): N 120.575 120.575 121.652 -1.077 RESID 125 (I): HA 3.627 3.627 3.816 -0.189 RESID 125 (I): CA 64.655 64.655 64.661 -0.006 RESID 125 (I): CB 37.413 37.413 36.782 0.631 RESID 125 (I): H 8.343 8.343 8.000 0.343 RESID 126 (T): N 116.459 116.459 115.926 0.533 RESID 126 (T): HA 3.482 3.482 4.102 -0.620 RESID 126 (T): CA 68.679 68.679 67.009 1.670 RESID 126 (T): CB 67.075 67.075 68.207 -1.132 RESID 126 (T): H 8.056 8.056 7.579 0.477 RESID 127 (D): N 120.236 120.236 122.572 -2.336 RESID 127 (D): HA 4.481 4.481 4.612 -0.131 RESID 127 (D): CA 58.322 58.322 57.693 0.629 RESID 127 (D): CB 41.822 41.822 40.935 0.887 RESID 127 (D): H 8.813 8.813 8.556 0.257 RESID 128 (V): N 116.904 116.904 119.542 -2.638 RESID 128 (V): HA 3.677 3.677 3.764 -0.087 RESID 128 (V): CA 66.346 66.346 66.496 -0.150 RESID 128 (V): CB 31.351 31.351 31.489 -0.139 RESID 128 (V): H 7.949 7.949 8.168 -0.219 RESID 129 (L): N 121.043 121.043 121.406 -0.363 RESID 129 (L): HA 3.819 3.819 3.916 -0.097 RESID 129 (L): CA 58.742 58.742 58.362 0.380 RESID 129 (L): CB 42.370 42.370 41.758 0.612 RESID 129 (L): H 8.198 8.198 7.864 0.334 RESID 130 (V): N 114.370 114.370 118.190 -3.820 RESID 130 (V): HA 3.525 3.525 3.640 -0.115 RESID 130 (V): CA 66.004 66.004 66.372 -0.368 RESID 130 (V): CB 31.320 31.320 31.152 0.168 RESID 130 (V): H 8.858 8.858 8.438 0.420 RESID 131 (R): N 115.890 115.890 119.669 -3.779 RESID 131 (R): HA 4.284 4.284 4.009 0.275 RESID 131 (R): CA 59.255 59.255 59.450 -0.195 RESID 131 (R): CB 30.009 30.009 30.226 -0.217 RESID 131 (R): H 8.619 8.619 8.183 0.436 RESID 132 (T): N 106.654 106.654 109.842 -3.188 RESID 132 (T): HA 4.464 4.464 4.308 0.156 RESID 132 (T): CA 64.081 64.081 63.415 0.666 RESID 132 (T): CB 69.870 69.870 69.668 0.202 RESID 132 (T): H 7.530 7.530 7.919 -0.389 RESID 133 (K): N 117.426 117.426 119.093 -1.667 RESID 133 (K): HA 5.029 5.029 4.826 0.203 RESID 133 (K): CA 53.009 53.009 54.864 -1.855 RESID 133 (K): CB 31.044 31.044 32.536 -1.492 RESID 133 (K): H 7.691 7.691 7.783 -0.092 RESID 134 (R): N 120.904 120.904 121.834 -0.930 RESID 134 (R): HA 3.679 3.679 3.936 -0.257 RESID 134 (R): CA 61.456 61.456 59.417 2.039 RESID 134 (R): CB 30.261 30.261 29.741 0.520 RESID 134 (R): H 7.341 7.341 8.005 -0.664 RESID 135 (D): N 114.262 114.262 118.171 -3.909 RESID 135 (D): HA 4.238 4.238 4.339 -0.101 RESID 135 (D): CA 57.595 57.595 57.803 -0.208 RESID 135 (D): CB 39.961 39.961 39.916 0.045 RESID 135 (D): H 8.386 8.386 8.894 -0.508 RESID 136 (W): N 121.564 121.564 119.353 2.211 RESID 136 (W): HA 3.858 3.858 4.311 -0.453 RESID 136 (W): CA 62.373 62.373 59.895 2.478 RESID 136 (W): CB 28.807 28.807 29.357 -0.550 RESID 136 (W): H 7.844 7.844 7.826 0.018 RESID 137 (L): N 117.395 117.395 119.276 -1.881 RESID 137 (L): HA 3.461 3.461 3.876 -0.415 RESID 137 (L): CA 58.325 58.325 58.192 0.133 RESID 137 (L): CB 42.979 42.979 41.495 1.484 RESID 137 (L): H 8.623 8.623 8.167 0.456 RESID 138 (V): N 118.341 118.341 118.620 -0.279 RESID 138 (V): HA 3.586 3.586 3.795 -0.209 RESID 138 (V): CA 66.501 66.501 65.637 0.864 RESID 138 (V): CB 31.588 31.588 31.808 -0.220 RESID 138 (V): H 8.631 8.631 7.507 1.124 RESID 139 (K): N 122.096 122.096 120.201 1.895 RESID 139 (K): HA 3.941 3.941 4.038 -0.097 RESID 139 (K): CA 58.925 58.925 58.832 0.093 RESID 139 (K): CB 31.752 31.752 32.143 -0.391 RESID 139 (K): H 7.695 7.695 8.319 -0.624 RESID 140 (Q): N 115.416 115.416 115.547 -0.131 RESID 140 (Q): HA 3.970 3.970 4.592 -0.622 RESID 140 (Q): CA 54.309 54.309 54.218 0.091 RESID 140 (Q): CB 27.174 27.174 29.576 -2.402 RESID 140 (Q): H 7.344 7.344 7.980 -0.636 RESID 141 (R): N 110.160 110.160 116.680 -6.520 RESID 141 (R): HA 3.899 3.899 3.918 -0.019 RESID 141 (R): CA 57.400 57.400 56.507 0.893 RESID 141 (R): CB 25.640 25.640 27.497 -1.857 RESID 141 (R): H 7.677 7.677 7.231 0.446 RESID 142 (G): N 107.741 107.741 107.702 0.039 RESID 142 (G): CA 45.633 45.633 47.130 -1.497 RESID 142 (G): H 8.931 8.931 8.688 0.243 RESID 143 (W): N 123.871 123.871 121.480 2.391 RESID 143 (W): HA 4.273 4.273 4.281 -0.008 RESID 143 (W): CA 59.317 59.317 58.872 0.445 RESID 143 (W): CB 28.435 28.435 29.346 -0.911 RESID 143 (W): H 9.004 9.004 7.646 1.358 RESID 144 (D): N 119.481 119.481 120.528 -1.047 RESID 144 (D): HA 4.553 4.553 4.370 0.183 RESID 144 (D): CA 57.825 57.825 58.679 -0.854 RESID 144 (D): CB 40.435 40.435 40.208 0.227 RESID 144 (D): H 8.071 8.071 7.980 0.091 RESID 145 (G): N 109.653 109.653 107.815 1.838 RESID 145 (G): CA 46.856 46.856 47.011 -0.156 RESID 145 (G): H 7.493 7.493 8.395 -0.902 RESID 146 (F): N 124.053 124.053 122.764 1.289 RESID 146 (F): HA 2.455 2.455 3.775 -1.320 RESID 146 (F): CA 60.349 60.349 60.358 -0.010 RESID 146 (F): CB 38.607 38.607 39.052 -0.445 RESID 146 (F): H 7.257 7.257 7.900 -0.643 RESID 147 (V): N 116.525 116.525 118.095 -1.570 RESID 147 (V): HA 3.298 3.298 3.322 -0.024 RESID 147 (V): CA 66.080 66.080 66.000 0.080 RESID 147 (V): CB 31.904 31.904 31.032 0.872 RESID 147 (V): H 7.700 7.700 7.669 0.031 RESID 148 (E): N 118.404 118.404 119.097 -0.693 RESID 148 (E): HA 3.985 3.985 3.981 0.004 RESID 148 (E): CA 58.933 58.933 59.025 -0.092 RESID 148 (E): CB 29.535 29.535 29.332 0.203 RESID 148 (E): H 7.801 7.801 8.129 -0.328 RESID 149 (F): N 120.305 120.305 120.558 -0.253 RESID 149 (F): HA 3.970 3.970 4.224 -0.254 RESID 149 (F): CA 61.341 61.341 61.184 0.157 RESID 149 (F): CB 39.011 39.011 39.563 -0.552 RESID 149 (F): H 8.358 8.358 8.158 0.200 RESID 150 (F): N 112.582 112.582 114.810 -2.228 RESID 150 (F): HA 4.255 4.255 4.057 0.198 RESID 150 (F): CA 59.075 59.075 59.025 0.050 RESID 150 (F): CB 39.487 39.487 38.348 1.139 RESID 150 (F): H 6.927 6.927 7.933 -1.006 RESID 151 (H): N 118.966 118.966 112.322 6.644 RESID 151 (H): HA 4.370 4.370 4.277 0.093 RESID 151 (H): CA 56.788 56.788 56.230 0.557 RESID 151 (H): CB 28.827 28.827 26.459 2.368 RESID 151 (H): H 7.483 7.483 7.474 0.009 RESID 152 (V): N 120.499 120.499 117.083 3.416 RESID 152 (V): HA 3.950 3.950 3.689 0.261 RESID 152 (V): CA 62.110 62.110 65.340 -3.230 RESID 152 (V): CB 32.593 32.593 31.722 0.871 RESID 152 (V): H 8.103 8.103 7.575 0.528 RESID 153 (E): N 123.580 123.580 117.345 6.235 RESID 153 (E): HA 4.162 4.162 4.405 -0.243 RESID 153 (E): CA 56.433 56.433 56.249 0.184 RESID 153 (E): CB 30.101 30.101 29.776 0.325 RESID 153 (E): H 8.446 8.446 8.688 -0.242 RESID 154 (D): N 120.964 120.964 117.938 3.026 RESID 154 (D): HA 4.565 4.565 4.820 -0.255 RESID 154 (D): CA 54.106 54.106 53.201 0.905 RESID 154 (D): CB 40.836 40.836 44.093 -3.257 RESID 154 (D): H 8.325 8.325 7.651 0.674 RESID 155 (L): N 122.311 122.311 115.002 7.309 RESID 155 (L): HA 4.230 4.230 4.652 -0.422 RESID 155 (L): CA 55.340 55.340 54.996 0.344 RESID 155 (L): CB 42.094 42.094 42.847 -0.753 RESID 155 (L): H 8.210 8.210 8.114 0.096 RESID 156 (E): N 120.023 120.023 120.018 0.005 RESID 156 (E): HA 4.218 4.218 4.436 -0.218 RESID 156 (E): CA 56.831 56.831 56.543 0.288 RESID 156 (E): CB 29.930 29.930 29.533 0.397 RESID 156 (E): H 8.396 8.396 8.587 -0.191 RESID 157 (G): N 109.371 109.371 106.007 3.364 RESID 157 (G): CA 45.327 45.327 44.321 1.006 RESID 157 (G): H 8.323 8.323 7.481 0.842 RESID 158 (G): N 108.074 108.074 109.460 -1.386 RESID 158 (G): CA 45.061 45.061 45.972 -0.911 RESID 158 (G): H 8.226 8.226 8.581 -0.355 RESID 159 (H): N 117.875 117.875 124.231 -6.356 RESID 159 (H): HA 4.551 4.551 4.651 -0.100 RESID 159 (H): CA 55.600 55.600 55.837 -0.238 RESID 159 (H): CB 29.800 29.800 28.567 1.232 RESID 159 (H): H 8.210 8.210 8.053 0.157 RESID 161 (H): N 125.094 125.094 123.795 1.299 RESID 161 (H): HA 4.585 4.585 4.460 0.125 RESID 161 (H): H 8.162 8.162 8.473 -0.311 N HA C CA CB H RESID 3 (D): 3.775 0.005 ----- 0.585 -2.388 0.196 RESID 4 (E): 5.923 0.099 ----- -0.382 -0.644 0.082 RESID 5 (L): 0.587 0.347 ----- 0.199 -0.852 0.292 RESID 6 (Y): 3.873 -0.340 ----- 1.077 0.167 0.282 RESID 7 (R): 0.388 -0.067 ----- 1.361 0.474 0.473 RESID 8 (Q): -0.757 -0.055 ----- -0.424 0.027 0.215 RESID 9 (S): -2.867 0.057 ----- 0.409 0.227 -0.365 RESID 10 (L): -3.347 0.123 ----- -0.656 -0.300 0.279 RESID 11 (E): 0.819 -0.058 ----- 0.339 -0.324 -0.214 RESID 12 (I): -2.275 -0.361 ----- 0.247 1.526 -0.206 RESID 13 (I): -1.413 -0.241 ----- 0.720 0.110 0.126 RESID 14 (S): -2.972 -0.140 ----- 0.173 -0.500 0.579 RESID 15 (R): -2.610 0.047 ----- 0.064 -0.277 -0.225 RESID 16 (Y): -1.915 -0.008 ----- -0.099 0.254 0.438 RESID 17 (L): -0.651 -0.389 ----- 1.484 -1.113 -0.104 RESID 18 (R): -3.499 -0.012 ----- 0.979 0.359 -0.164 RESID 19 (E): 1.898 0.007 ----- 0.214 0.863 0.073 RESID 20 (Q): 1.958 -0.310 ----- 0.174 0.706 -0.000 RESID 21 (A): -4.211 -0.214 ----- -0.622 1.516 -0.060 RESID 22 (T): -5.901 0.053 ----- -0.474 0.906 0.005 RESID 23 (G): 1.054 ----- ----- 0.285 ----- 0.178 RESID 24 (A): 1.100 -0.223 ----- -0.987 -0.876 -0.421 RESID 25 (K): 2.338 -0.402 ----- 0.535 -1.338 0.241 RESID 26 (D): 3.332 -0.028 ----- 0.233 -1.254 0.310 RESID 27 (T): 3.900 -0.147 ----- -0.782 -0.182 0.349 RESID 28 (K): 2.015 -0.316 ----- 1.336 -1.282 -0.099 RESID 29 (P): ----- 0.097 ----- -0.248 -0.163 ----- RESID 30 (M): 0.494 -0.141 ----- 0.584 0.146 0.483 RESID 31 (G): 2.224 ----- ----- 0.478 ----- 0.205 RESID 32 (R): -0.101 0.045 ----- -0.640 -0.136 -0.071 RESID 33 (S): 5.845 -0.061 ----- 0.142 -0.803 0.745 RESID 34 (G): -1.311 ----- ----- 1.821 ----- -0.153 RESID 35 (A): -1.177 0.172 ----- -0.516 0.113 0.071 RESID 36 (T): 1.484 -0.067 ----- 0.541 -0.316 -0.045 RESID 37 (S): 0.668 -0.267 ----- 1.188 -0.521 0.301 RESID 38 (R): -1.956 -0.205 ----- 1.436 -0.022 -0.060 RESID 39 (K): 0.386 -0.035 ----- 0.022 0.667 -0.276 RESID 40 (A): 1.103 -0.020 ----- 0.582 0.333 1.133 RESID 41 (L): 0.436 0.065 ----- 0.376 0.047 -0.010 RESID 42 (E): -0.560 -0.029 ----- -0.045 0.068 0.127 RESID 43 (T): -0.195 -0.169 ----- 0.289 -0.414 0.430 RESID 44 (L): 1.562 -0.106 ----- 0.145 -0.303 -0.052 RESID 45 (R): -0.206 -0.094 ----- 0.089 0.628 0.311 RESID 46 (R): -2.979 0.009 ----- -0.419 0.254 -0.080 RESID 47 (V): 0.011 0.037 ----- -1.750 0.792 0.280 RESID 48 (G): 1.205 ----- ----- -0.891 ----- 0.150 RESID 49 (D): -1.003 0.041 ----- 0.177 0.149 -0.637 RESID 50 (G): -1.317 ----- ----- 0.016 ----- 0.555 RESID 51 (V): -1.298 0.163 ----- -0.097 0.323 -0.995 RESID 52 (Q): 0.413 -0.178 ----- 0.752 1.073 -0.035 RESID 53 (R): -1.422 0.071 ----- -0.052 -0.238 0.076 RESID 54 (N): 0.830 -0.115 ----- -0.706 -0.248 0.355 RESID 55 (H): -3.978 0.324 ----- -2.894 -1.510 -0.940 RESID 56 (E): 1.475 0.194 ----- 1.150 0.766 -1.229 RESID 57 (T): -0.643 -0.103 ----- 0.896 -0.497 0.034 RESID 58 (A): 2.387 0.102 ----- 0.085 -0.184 0.758 RESID 59 (F): 1.492 0.264 ----- -2.030 -3.228 0.977 RESID 60 (Q): 1.093 0.046 ----- -0.221 0.070 -0.008 RESID 61 (G): 0.017 ----- ----- 0.044 ----- 0.015 RESID 62 (M): 0.612 -0.184 ----- 0.410 1.140 0.404 RESID 63 (L): -1.384 0.035 ----- -0.334 1.106 -0.110 RESID 64 (R): -1.261 0.015 ----- -0.206 -0.260 -0.174 RESID 65 (K): -0.658 -0.156 ----- -0.588 -0.715 -0.284 RESID 66 (L): -0.551 -0.200 ----- 0.319 -0.561 0.154 RESID 67 (D): 6.961 0.051 ----- -2.328 -0.683 0.040 RESID 68 (I): 3.642 -0.092 ----- -0.282 0.847 0.134 RESID 69 (K): 0.686 0.063 ----- -0.147 0.747 0.830 RESID 70 (N): -0.876 -0.092 ----- -0.052 -0.077 -0.318 RESID 71 (E): -1.029 0.026 ----- -0.370 -0.186 -0.058 RESID 72 (D): 2.325 0.085 ----- -0.565 -0.723 -0.015 RESID 73 (D): 0.415 0.106 ----- -1.172 1.366 0.383 RESID 74 (V): -2.861 -0.013 ----- -0.349 -0.010 0.169 RESID 75 (K): 0.259 0.052 ----- 0.635 0.468 -0.329 RESID 76 (S): -1.619 0.146 ----- -1.228 0.101 0.079 RESID 77 (L): 0.089 0.247 ----- -1.240 0.168 -0.114 RESID 78 (S): 1.098 -0.118 ----- 0.283 -0.884 0.169 RESID 79 (R): -1.624 -0.036 ----- 0.110 0.141 0.177 RESID 80 (V): -3.966 0.123 ----- -1.819 1.131 -0.572 RESID 81 (M): -0.674 -0.008 ----- 0.887 1.231 -0.215 RESID 82 (I): -2.459 0.028 ----- -1.347 0.472 -0.249 RESID 83 (H): 1.299 -0.083 ----- -1.136 -0.064 -0.022 RESID 84 (V): -3.202 -0.002 ----- -1.437 0.423 -0.398 RESID 85 (F): 0.376 0.275 ----- -0.403 2.191 0.290 RESID 86 (S): -1.135 0.047 ----- -0.633 -0.138 -0.079 RESID 87 (D): -3.173 -0.089 ----- -0.923 0.653 0.281 RESID 88 (G): -3.416 ----- ----- -0.146 ----- -0.049 RESID 89 (V): 3.428 -0.561 ----- 3.621 -1.540 0.339 RESID 90 (T): 1.676 -0.490 ----- -0.628 0.747 -0.151 RESID 91 (N): ----- -0.500 ----- -0.560 -1.801 1.031 RESID 92 (W): -0.905 -0.098 ----- 2.798 -0.128 0.235 RESID 93 (G): -1.354 ----- ----- 0.100 ----- 0.078 RESID 94 (R): 3.423 0.092 ----- -0.105 0.903 0.252 RESID 95 (I): -0.125 -0.213 ----- 2.188 0.572 -0.259 RESID 96 (V): -0.917 0.123 ----- 0.039 -0.234 1.135 RESID 97 (T): 4.590 -0.233 ----- 1.188 -1.543 0.169 RESID 98 (L): -1.100 -0.228 ----- 0.554 -0.605 0.145 RESID 99 (I): 0.327 -0.151 ----- 0.629 0.799 0.131 RESID 100 (S): -0.506 -0.092 ----- 1.450 -0.405 0.466 RESID 101 (F): 0.818 -0.440 ----- 0.676 -1.013 0.252 RESID 102 (G): -0.616 ----- ----- 1.213 ----- 0.144 RESID 103 (A): -0.039 -0.141 ----- 0.913 -0.050 0.337 RESID 104 (F): 1.219 -0.183 ----- 0.931 0.551 0.015 RESID 105 (V): 1.264 -0.160 ----- 0.125 -0.300 0.589 RESID 106 (A): 0.549 -0.153 ----- -0.009 -0.188 0.742 RESID 107 (K): -1.593 -0.147 ----- 1.441 0.136 0.260 RESID 108 (H): 0.138 -0.035 ----- 0.556 0.191 -0.170 RESID 109 (L): -2.074 -0.107 ----- -0.964 -1.933 0.378 RESID 110 (K): -0.818 0.028 ----- -0.637 -0.025 -0.413 RESID 111 (T): -0.175 -0.019 ----- -0.145 -0.171 0.147 RESID 112 (I): -1.021 0.146 ----- 0.302 -0.404 0.004 RESID 113 (N): 0.569 0.179 ----- -0.443 -0.390 -0.233 RESID 114 (Q): -0.190 0.392 ----- -1.035 2.662 0.089 RESID 115 (E): -0.783 -0.261 ----- -0.031 -0.282 1.099 RESID 116 (S): 2.291 0.029 ----- -0.268 -0.738 0.187 RESID 117 (S): 1.060 0.059 ----- 0.434 0.385 0.321 RESID 118 (I): -0.279 -0.145 ----- 0.772 -0.841 0.378 RESID 119 (E): 0.179 0.116 ----- -0.120 -1.534 0.343 RESID 120 (P): ----- -0.047 ----- 0.105 -1.341 ----- RESID 121 (L): 0.713 -0.014 ----- 0.695 -0.683 -0.245 RESID 122 (A): 1.072 -0.120 ----- 0.017 -0.270 0.266 RESID 123 (E): 2.058 -0.005 ----- 0.540 -0.305 0.197 RESID 124 (S): -0.184 0.147 ----- -0.224 0.247 0.113 RESID 125 (I): -1.077 -0.189 ----- -0.006 0.631 0.343 RESID 126 (T): 0.533 -0.620 ----- 1.670 -1.132 0.477 RESID 127 (D): -2.336 -0.131 ----- 0.629 0.887 0.257 RESID 128 (V): -2.638 -0.087 ----- -0.150 -0.139 -0.219 RESID 129 (L): -0.363 -0.097 ----- 0.380 0.612 0.334 RESID 130 (V): -3.820 -0.115 ----- -0.368 0.168 0.420 RESID 131 (R): -3.779 0.275 ----- -0.195 -0.217 0.436 RESID 132 (T): -3.188 0.156 ----- 0.666 0.202 -0.389 RESID 133 (K): -1.667 0.203 ----- -1.855 -1.492 -0.092 RESID 134 (R): -0.930 -0.257 ----- 2.039 0.520 -0.664 RESID 135 (D): -3.909 -0.101 ----- -0.208 0.045 -0.508 RESID 136 (W): 2.211 -0.453 ----- 2.478 -0.550 0.018 RESID 137 (L): -1.881 -0.415 ----- 0.133 1.484 0.456 RESID 138 (V): -0.279 -0.209 ----- 0.864 -0.220 1.124 RESID 139 (K): 1.895 -0.097 ----- 0.093 -0.391 -0.624 RESID 140 (Q): -0.131 -0.622 ----- 0.091 -2.402 -0.636 RESID 141 (R): -6.520 -0.019 ----- 0.893 -1.857 0.446 RESID 142 (G): 0.039 ----- ----- -1.497 ----- 0.243 RESID 143 (W): 2.391 -0.008 ----- 0.445 -0.911 1.358 RESID 144 (D): -1.047 0.183 ----- -0.854 0.227 0.091 RESID 145 (G): 1.838 ----- ----- -0.156 ----- -0.902 RESID 146 (F): 1.289 -1.320 ----- -0.010 -0.445 -0.643 RESID 147 (V): -1.570 -0.024 ----- 0.080 0.872 0.031 RESID 148 (E): -0.693 0.004 ----- -0.092 0.203 -0.328 RESID 149 (F): -0.253 -0.254 ----- 0.157 -0.552 0.200 RESID 150 (F): -2.228 0.198 ----- 0.050 1.139 -1.006 RESID 151 (H): 6.644 0.093 ----- 0.557 2.368 0.009 RESID 152 (V): 3.416 0.261 ----- -3.230 0.871 0.528 RESID 153 (E): 6.235 -0.243 ----- 0.184 0.325 -0.242 RESID 154 (D): 3.026 -0.255 ----- 0.905 -3.257 0.674 RESID 155 (L): 7.309 -0.422 ----- 0.344 -0.753 0.096 RESID 156 (E): 0.005 -0.218 ----- 0.288 0.397 -0.191 RESID 157 (G): 3.364 ----- ----- 1.006 ----- 0.842 RESID 158 (G): -1.386 ----- ----- -0.911 ----- -0.355 RESID 159 (H): -6.356 -0.100 ----- -0.238 1.232 0.157 RESID 161 (H): 1.299 0.125 ----- ----- ----- -0.311 DATA CS_STAT_INFO N RMS: 2.417 ppm Count: 155 Average Difference: -0.010 +/- 2.425 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 172 Average Difference: 0.035 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.946 ppm Count: 158 Average Difference: -0.081 +/- 0.946 ppm DATA CS_STAT_INFO CB RMS: 0.950 ppm Count: 145 Average Difference: 0.091 +/- 0.949 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 156 Average Difference: -0.094 +/- 0.425 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.333 4.333 4.094 0.239 RESID 2 (E): CA 56.183 56.183 55.894 0.289 RESID 2 (E): CB 30.150 30.150 29.796 0.354 RESID 3 (D): N 122.553 122.553 118.734 3.819 RESID 3 (D): HA 4.729 4.729 4.665 0.064 RESID 3 (D): CA 53.659 53.659 52.912 0.747 RESID 3 (D): CB 41.319 41.319 42.740 -1.421 RESID 3 (D): H 8.437 8.437 7.744 0.693 RESID 4 (E): N 125.121 125.121 123.143 1.978 RESID 4 (E): HA 4.235 4.235 4.066 0.169 RESID 4 (E): CA 58.915 58.915 59.662 -0.747 RESID 4 (E): CB 29.274 29.274 29.701 -0.427 RESID 4 (E): H 8.726 8.726 8.748 -0.022 RESID 5 (L): N 120.976 120.976 119.797 1.179 RESID 5 (L): HA 4.517 4.517 4.158 0.359 RESID 5 (L): CA 57.939 57.939 57.898 0.041 RESID 5 (L): CB 40.917 40.917 41.797 -0.880 RESID 5 (L): H 8.381 8.381 8.400 -0.019 RESID 6 (Y): N 123.977 123.977 118.966 5.011 RESID 6 (Y): HA 3.865 3.865 4.362 -0.497 RESID 6 (Y): CA 62.721 62.721 61.287 1.434 RESID 6 (Y): CB 38.475 38.475 38.314 0.161 RESID 6 (Y): H 8.342 8.342 7.836 0.506 RESID 7 (R): N 118.301 118.301 118.461 -0.160 RESID 7 (R): HA 3.828 3.828 4.085 -0.257 RESID 7 (R): CA 59.619 59.619 58.577 1.042 RESID 7 (R): CB 29.720 29.720 29.376 0.344 RESID 7 (R): H 8.452 8.452 8.308 0.144 RESID 8 (Q): N 119.421 119.421 119.652 -0.231 RESID 8 (Q): HA 3.944 3.944 4.019 -0.075 RESID 8 (Q): CA 58.827 58.827 59.572 -0.745 RESID 8 (Q): CB 28.918 28.918 28.848 0.070 RESID 8 (Q): H 8.894 8.894 8.651 0.243 RESID 9 (S): N 113.384 113.384 116.119 -2.735 RESID 9 (S): HA 4.007 4.007 4.152 -0.145 RESID 9 (S): CA 62.117 62.117 61.701 0.416 RESID 9 (S): CB 63.544 63.544 63.404 0.140 RESID 9 (S): H 8.018 8.018 8.054 -0.036 RESID 10 (L): N 121.112 121.112 124.432 -3.320 RESID 10 (L): HA 4.130 4.130 4.097 0.033 RESID 10 (L): CA 57.022 57.022 57.784 -0.762 RESID 10 (L): CB 41.146 41.146 41.573 -0.427 RESID 10 (L): H 8.599 8.599 8.481 0.118 RESID 11 (E): N 120.653 120.653 119.664 0.989 RESID 11 (E): HA 3.914 3.914 4.026 -0.112 RESID 11 (E): CA 59.627 59.627 59.161 0.466 RESID 11 (E): CB 29.298 29.298 29.298 0.000 RESID 11 (E): H 7.806 7.806 8.225 -0.419 RESID 12 (I): N 117.297 117.297 119.508 -2.211 RESID 12 (I): HA 3.121 3.121 3.588 -0.467 RESID 12 (I): CA 65.774 65.774 65.511 0.263 RESID 12 (I): CB 39.143 39.143 37.760 1.383 RESID 12 (I): H 7.401 7.401 7.432 -0.031 RESID 13 (I): N 117.560 117.560 119.536 -1.976 RESID 13 (I): HA 3.302 3.302 3.473 -0.171 RESID 13 (I): CA 66.420 66.420 65.790 0.630 RESID 13 (I): CB 37.714 37.714 37.565 0.149 RESID 13 (I): H 8.378 8.378 8.478 -0.100 RESID 14 (S): N 113.892 113.892 116.260 -2.368 RESID 14 (S): HA 3.889 3.889 4.093 -0.204 RESID 14 (S): CA 62.310 62.310 61.833 0.477 RESID 14 (S): CB 62.282 62.282 62.832 -0.550 RESID 14 (S): H 9.048 9.048 8.327 0.721 RESID 15 (R): N 118.890 118.890 122.224 -3.334 RESID 15 (R): HA 4.033 4.033 3.952 0.081 RESID 15 (R): CA 59.496 59.496 59.409 0.087 RESID 15 (R): CB 29.727 29.727 29.884 -0.158 RESID 15 (R): H 7.655 7.655 7.596 0.059 RESID 16 (Y): N 119.757 119.757 121.201 -1.444 RESID 16 (Y): HA 4.146 4.146 4.126 0.020 RESID 16 (Y): CA 61.265 61.265 61.522 -0.257 RESID 16 (Y): CB 38.495 38.495 38.158 0.337 RESID 16 (Y): H 8.351 8.351 7.870 0.481 RESID 17 (L): N 118.494 118.494 119.698 -1.204 RESID 17 (L): HA 3.375 3.375 3.793 -0.418 RESID 17 (L): CA 59.627 59.627 58.470 1.157 RESID 17 (L): CB 39.949 39.949 41.283 -1.334 RESID 17 (L): H 8.578 8.578 8.344 0.234 RESID 18 (R): N 115.962 115.962 118.762 -2.800 RESID 18 (R): HA 3.858 3.858 3.940 -0.082 RESID 18 (R): CA 60.233 60.233 59.198 1.035 RESID 18 (R): CB 29.993 29.993 29.519 0.474 RESID 18 (R): H 8.044 8.044 7.782 0.262 RESID 19 (E): N 120.998 120.998 120.087 0.911 RESID 19 (E): HA 4.153 4.153 3.986 0.167 RESID 19 (E): CA 58.857 58.857 59.294 -0.437 RESID 19 (E): CB 29.661 29.661 28.992 0.669 RESID 19 (E): H 8.268 8.268 8.406 -0.138 RESID 20 (Q): N 119.903 119.903 116.333 3.570 RESID 20 (Q): HA 3.715 3.715 4.027 -0.312 RESID 20 (Q): CA 58.008 58.008 56.672 1.336 RESID 20 (Q): CB 28.666 28.666 28.205 0.461 RESID 20 (Q): H 8.193 8.193 7.714 0.479 RESID 21 (A): N 117.771 117.771 120.560 -2.789 RESID 21 (A): HA 3.985 3.985 4.097 -0.112 RESID 21 (A): CA 54.397 54.397 54.381 0.016 RESID 21 (A): CB 20.022 20.022 19.101 0.921 RESID 21 (A): H 7.883 7.883 7.707 0.176 RESID 22 (T): N 103.721 103.721 110.133 -6.412 RESID 22 (T): HA 4.279 4.279 4.233 0.046 RESID 22 (T): CA 62.357 62.357 62.995 -0.638 RESID 22 (T): CB 71.071 71.071 70.805 0.266 RESID 22 (T): H 8.024 8.024 8.105 -0.081 RESID 23 (G): N 111.610 111.610 111.384 0.226 RESID 23 (G): CA 45.574 45.574 45.330 0.244 RESID 23 (G): H 8.155 8.155 8.022 0.133 RESID 24 (A): N 123.004 123.004 123.085 -0.081 RESID 24 (A): HA 4.526 4.526 4.617 -0.091 RESID 24 (A): CA 50.763 50.763 51.293 -0.530 RESID 24 (A): CB 20.186 20.186 20.556 -0.370 RESID 24 (A): H 7.763 7.763 7.652 0.111 RESID 25 (K): N 121.392 121.392 124.386 -2.994 RESID 25 (K): HA 4.181 4.181 4.680 -0.499 RESID 25 (K): CA 55.729 55.729 55.336 0.394 RESID 25 (K): CB 33.175 33.175 32.904 0.271 RESID 25 (K): H 8.349 8.349 8.194 0.155 RESID 26 (D): N 124.433 124.433 121.373 3.060 RESID 26 (D): HA 4.618 4.618 4.664 -0.046 RESID 26 (D): CA 53.735 53.735 53.517 0.218 RESID 26 (D): CB 41.402 41.402 41.727 -0.325 RESID 26 (D): H 8.803 8.803 8.548 0.255 RESID 27 (T): N 116.332 116.332 112.086 4.246 RESID 27 (T): HA 4.249 4.249 4.369 -0.120 RESID 27 (T): CA 61.268 61.268 61.897 -0.629 RESID 27 (T): CB 68.993 68.993 69.354 -0.361 RESID 27 (T): H 8.363 8.363 8.089 0.274 RESID 28 (K): N 125.551 125.551 123.672 1.879 RESID 28 (K): HA 4.437 4.437 4.624 -0.187 RESID 28 (K): CA 55.188 55.188 54.598 0.590 RESID 28 (K): CB 31.409 31.409 32.076 -0.667 RESID 28 (K): H 8.346 8.346 8.238 0.108 RESID 29 (P): HA 4.392 4.392 4.375 0.017 RESID 29 (P): CA 63.164 63.164 63.425 -0.260 RESID 29 (P): CB 31.904 31.904 31.878 0.026 RESID 30 (M): N 121.136 121.136 122.285 -1.149 RESID 30 (M): HA 4.381 4.381 4.551 -0.170 RESID 30 (M): CA 55.229 55.229 55.427 -0.198 RESID 30 (M): CB 33.819 33.819 32.980 0.840 RESID 30 (M): H 8.585 8.585 8.261 0.324 RESID 31 (G): N 109.849 109.849 110.164 -0.315 RESID 31 (G): CA 44.983 44.983 45.974 -0.990 RESID 31 (G): H 8.930 8.930 8.621 0.309 RESID 32 (R): N 121.001 121.001 118.895 2.106 RESID 32 (R): HA 4.239 4.239 4.587 -0.348 RESID 32 (R): CA 56.755 56.755 55.042 1.713 RESID 32 (R): CB 30.110 30.110 32.926 -2.816 RESID 32 (R): H 8.447 8.447 8.262 0.185 RESID 33 (S): N 119.991 119.991 115.500 4.491 RESID 33 (S): HA 4.386 4.386 4.214 0.172 RESID 33 (S): CA 58.502 58.502 58.462 0.039 RESID 33 (S): CB 62.609 62.609 63.206 -0.597 RESID 33 (S): H 8.667 8.667 8.919 -0.252 RESID 34 (G): N 108.582 108.582 111.879 -3.297 RESID 34 (G): CA 46.637 46.637 46.373 0.264 RESID 34 (G): H 8.216 8.216 8.489 -0.273 RESID 35 (A): N 123.445 123.445 124.890 -1.445 RESID 35 (A): HA 4.193 4.193 3.997 0.196 RESID 35 (A): CA 54.770 54.770 55.578 -0.808 RESID 35 (A): CB 18.437 18.437 18.069 0.368 RESID 35 (A): H 8.506 8.506 8.470 0.036 RESID 36 (T): N 115.716 115.716 115.597 0.119 RESID 36 (T): HA 3.919 3.919 3.985 -0.066 RESID 36 (T): CA 67.249 67.249 66.948 0.301 RESID 36 (T): CB 68.225 68.225 68.766 -0.541 RESID 36 (T): H 8.262 8.262 8.148 0.114 RESID 37 (S): N 117.911 117.911 117.580 0.331 RESID 37 (S): HA 3.869 3.869 4.044 -0.175 RESID 37 (S): CA 62.333 62.333 62.134 0.199 RESID 37 (S): CB 62.333 62.333 62.969 -0.636 RESID 37 (S): H 8.389 8.389 8.146 0.243 RESID 38 (R): N 120.924 120.924 122.080 -1.156 RESID 38 (R): HA 3.901 3.901 4.008 -0.107 RESID 38 (R): CA 59.923 59.923 59.444 0.479 RESID 38 (R): CB 29.759 29.759 30.354 -0.595 RESID 38 (R): H 8.278 8.278 8.268 0.010 RESID 39 (K): N 119.172 119.172 118.409 0.763 RESID 39 (K): HA 4.151 4.151 4.302 -0.151 RESID 39 (K): CA 59.086 59.086 58.984 0.102 RESID 39 (K): CB 32.807 32.807 32.114 0.693 RESID 39 (K): H 7.930 7.930 8.242 -0.312 RESID 40 (A): N 125.586 125.586 123.448 2.138 RESID 40 (A): HA 4.175 4.175 4.298 -0.123 RESID 40 (A): CA 55.633 55.633 55.097 0.536 RESID 40 (A): CB 18.675 18.675 18.373 0.302 RESID 40 (A): H 9.192 9.192 8.468 0.724 RESID 41 (L): N 120.080 120.080 119.822 0.258 RESID 41 (L): HA 3.930 3.930 3.951 -0.021 RESID 41 (L): CA 58.169 58.169 57.896 0.273 RESID 41 (L): CB 41.683 41.683 41.848 -0.165 RESID 41 (L): H 8.209 8.209 7.652 0.557 RESID 42 (E): N 117.875 117.875 117.862 0.013 RESID 42 (E): HA 3.977 3.977 4.062 -0.085 RESID 42 (E): CA 59.335 59.335 59.348 -0.013 RESID 42 (E): CB 29.176 29.176 29.080 0.096 RESID 42 (E): H 8.197 8.197 8.370 -0.173 RESID 43 (T): N 116.912 116.912 118.461 -1.549 RESID 43 (T): HA 3.793 3.793 3.992 -0.199 RESID 43 (T): CA 67.517 67.517 66.985 0.532 RESID 43 (T): CB 68.089 68.089 68.341 -0.252 RESID 43 (T): H 8.183 8.183 8.164 0.019 RESID 44 (L): N 123.099 123.099 121.142 1.957 RESID 44 (L): HA 3.699 3.699 3.836 -0.137 RESID 44 (L): CA 58.261 58.261 58.122 0.139 RESID 44 (L): CB 40.988 40.988 41.239 -0.251 RESID 44 (L): H 8.509 8.509 8.473 0.036 RESID 45 (R): N 116.885 116.885 116.246 0.639 RESID 45 (R): HA 4.125 4.125 4.430 -0.305 RESID 45 (R): CA 59.617 59.617 58.432 1.185 RESID 45 (R): CB 30.423 30.423 29.752 0.672 RESID 45 (R): H 8.398 8.398 7.545 0.853 RESID 46 (R): N 117.297 117.297 121.333 -4.036 RESID 46 (R): HA 4.229 4.229 4.094 0.135 RESID 46 (R): CA 58.427 58.427 59.160 -0.733 RESID 46 (R): CB 30.408 30.408 30.343 0.065 RESID 46 (R): H 7.421 7.421 8.228 -0.807 RESID 47 (V): N 114.304 114.304 111.827 2.477 RESID 47 (V): HA 4.094 4.094 4.375 -0.281 RESID 47 (V): CA 63.242 63.242 63.864 -0.621 RESID 47 (V): CB 32.378 32.378 32.264 0.113 RESID 47 (V): H 8.515 8.515 8.177 0.338 RESID 48 (G): N 110.132 110.132 109.429 0.703 RESID 48 (G): CA 46.588 46.588 47.582 -0.994 RESID 48 (G): H 8.890 8.890 8.323 0.567 RESID 49 (D): N 121.292 121.292 122.056 -0.764 RESID 49 (D): HA 4.456 4.456 4.432 0.024 RESID 49 (D): CA 57.787 57.787 58.166 -0.379 RESID 49 (D): CB 40.912 40.912 40.701 0.211 RESID 49 (D): H 7.392 7.392 7.992 -0.600 RESID 50 (G): N 106.682 106.682 107.411 -0.729 RESID 50 (G): CA 46.932 46.932 47.148 -0.216 RESID 50 (G): H 8.132 8.132 8.352 -0.220 RESID 51 (V): N 121.747 121.747 123.208 -1.461 RESID 51 (V): HA 3.944 3.944 3.675 0.269 RESID 51 (V): CA 66.355 66.355 66.706 -0.351 RESID 51 (V): CB 31.594 31.594 31.525 0.069 RESID 51 (V): H 7.476 7.476 8.030 -0.554 RESID 52 (Q): N 118.494 118.494 118.667 -0.173 RESID 52 (Q): HA 3.913 3.913 3.995 -0.082 RESID 52 (Q): CA 60.391 60.391 59.599 0.792 RESID 52 (Q): CB 29.682 29.682 28.623 1.058 RESID 52 (Q): H 8.439 8.439 8.552 -0.113 RESID 53 (R): N 116.807 116.807 118.912 -2.105 RESID 53 (R): HA 4.163 4.163 4.074 0.089 RESID 53 (R): CA 59.086 59.086 59.354 -0.268 RESID 53 (R): CB 30.009 30.009 29.955 0.054 RESID 53 (R): H 7.873 7.873 7.793 0.080 RESID 54 (N): N 116.356 116.356 116.778 -0.422 RESID 54 (N): HA 4.448 4.448 4.556 -0.108 RESID 54 (N): CA 54.694 54.694 55.790 -1.096 RESID 54 (N): CB 38.302 38.302 38.720 -0.418 RESID 54 (N): H 8.123 8.123 8.047 0.076 RESID 55 (H): N 114.809 114.809 118.003 -3.194 RESID 55 (H): HA 4.504 4.504 4.256 0.248 RESID 55 (H): CA 55.949 55.949 57.627 -1.678 RESID 55 (H): CB 28.341 28.341 30.210 -1.869 RESID 55 (H): H 7.558 7.558 8.274 -0.716 RESID 56 (E): N 121.943 121.943 120.770 1.173 RESID 56 (E): HA 3.640 3.640 3.578 0.062 RESID 56 (E): CA 61.360 61.360 59.961 1.399 RESID 56 (E): CB 30.006 30.006 29.267 0.739 RESID 56 (E): H 7.071 7.071 8.386 -1.315 RESID 57 (T): N 112.827 112.827 113.604 -0.777 RESID 57 (T): HA 3.984 3.984 4.027 -0.043 RESID 57 (T): CA 66.247 66.247 65.424 0.824 RESID 57 (T): CB 68.002 68.002 68.600 -0.598 RESID 57 (T): H 8.324 8.324 8.333 -0.009 RESID 58 (A): N 126.520 126.520 123.515 3.005 RESID 58 (A): HA 4.147 4.147 4.082 0.065 RESID 58 (A): CA 54.707 54.707 54.468 0.239 RESID 58 (A): CB 17.734 17.734 18.068 -0.334 RESID 58 (A): H 7.910 7.910 7.281 0.629 RESID 59 (F): N 119.326 119.326 117.528 1.798 RESID 59 (F): HA 4.518 4.518 4.257 0.261 RESID 59 (F): CA 56.946 56.946 58.747 -1.801 RESID 59 (F): CB 34.583 34.583 37.910 -3.327 RESID 59 (F): H 9.017 9.017 7.747 1.270 RESID 60 (Q): N 119.670 119.670 118.378 1.292 RESID 60 (Q): HA 4.232 4.232 4.137 0.095 RESID 60 (Q): CA 59.359 59.359 59.392 -0.033 RESID 60 (Q): CB 28.009 28.009 27.778 0.231 RESID 60 (Q): H 8.678 8.678 8.691 -0.013 RESID 61 (G): N 106.140 106.140 106.357 -0.217 RESID 61 (G): CA 47.085 47.085 46.719 0.366 RESID 61 (G): H 7.975 7.975 7.925 0.050 RESID 62 (M): N 120.973 120.973 119.763 1.210 RESID 62 (M): HA 4.080 4.080 4.488 -0.408 RESID 62 (M): CA 58.752 58.752 57.995 0.757 RESID 62 (M): CB 33.824 33.824 33.446 0.378 RESID 62 (M): H 8.007 8.007 7.616 0.391 RESID 63 (L): N 119.043 119.043 120.531 -1.488 RESID 63 (L): HA 4.139 4.139 4.026 0.113 RESID 63 (L): CA 57.645 57.645 58.202 -0.557 RESID 63 (L): CB 42.173 42.173 41.096 1.077 RESID 63 (L): H 8.394 8.394 8.579 -0.185 RESID 64 (R): N 117.294 117.294 117.292 0.002 RESID 64 (R): HA 4.090 4.090 4.116 -0.026 RESID 64 (R): CA 58.551 58.551 58.490 0.061 RESID 64 (R): CB 29.772 29.772 30.266 -0.494 RESID 64 (R): H 7.912 7.912 7.895 0.017 RESID 65 (K): N 116.840 116.840 115.591 1.249 RESID 65 (K): HA 4.165 4.165 4.510 -0.345 RESID 65 (K): CA 57.175 57.175 56.285 0.890 RESID 65 (K): CB 32.299 32.299 33.151 -0.852 RESID 65 (K): H 7.506 7.506 7.985 -0.479 RESID 66 (L): N 119.257 119.257 121.624 -2.367 RESID 66 (L): HA 4.232 4.232 4.347 -0.115 RESID 66 (L): CA 55.442 55.442 56.185 -0.743 RESID 66 (L): CB 43.042 43.042 42.450 0.592 RESID 66 (L): H 7.736 7.736 7.534 0.202 RESID 67 (D): N 119.743 119.743 117.638 2.105 RESID 67 (D): HA 4.457 4.457 4.462 -0.005 RESID 67 (D): CA 53.850 53.850 54.956 -1.106 RESID 67 (D): CB 40.195 40.195 40.269 -0.074 RESID 67 (D): H 8.068 8.068 8.243 -0.175 RESID 68 (I): N 120.055 120.055 121.881 -1.826 RESID 68 (I): HA 3.870 3.870 4.084 -0.214 RESID 68 (I): CA 61.524 61.524 61.150 0.374 RESID 68 (I): CB 37.986 37.986 36.274 1.712 RESID 68 (I): H 8.275 8.275 8.653 -0.378 RESID 69 (K): N 126.186 126.186 126.041 0.145 RESID 69 (K): HA 4.481 4.481 4.430 0.051 RESID 69 (K): CA 56.304 56.304 55.799 0.505 RESID 69 (K): CB 34.136 34.136 33.550 0.586 RESID 69 (K): H 9.722 9.722 8.926 0.796 RESID 70 (N): N 115.056 115.056 116.223 -1.167 RESID 70 (N): HA 4.700 4.700 4.830 -0.130 RESID 70 (N): CA 51.977 51.977 52.148 -0.171 RESID 70 (N): CB 39.474 39.474 39.898 -0.424 RESID 70 (N): H 7.959 7.959 8.283 -0.324 RESID 71 (E): N 118.214 118.214 120.033 -1.819 RESID 71 (E): HA 3.967 3.967 3.951 0.016 RESID 71 (E): CA 59.354 59.354 59.740 -0.386 RESID 71 (E): CB 29.520 29.520 29.529 -0.009 RESID 71 (E): H 8.831 8.831 8.900 -0.069 RESID 72 (D): N 120.319 120.319 117.822 2.497 RESID 72 (D): HA 4.422 4.422 4.377 0.045 RESID 72 (D): CA 57.036 57.036 57.278 -0.242 RESID 72 (D): CB 39.945 39.945 40.408 -0.463 RESID 72 (D): H 8.167 8.167 8.642 -0.475 RESID 73 (D): N 119.793 119.793 120.166 -0.373 RESID 73 (D): HA 4.521 4.521 4.432 0.089 RESID 73 (D): CA 56.337 56.337 57.605 -1.268 RESID 73 (D): CB 41.927 41.927 40.243 1.684 RESID 73 (D): H 8.153 8.153 7.886 0.267 RESID 74 (V): N 117.572 117.572 120.834 -3.262 RESID 74 (V): HA 3.714 3.714 3.651 0.063 RESID 74 (V): CA 65.498 65.498 66.302 -0.804 RESID 74 (V): CB 31.077 31.077 31.629 -0.552 RESID 74 (V): H 7.629 7.629 7.340 0.289 RESID 75 (K): N 119.403 119.403 118.993 0.410 RESID 75 (K): HA 4.154 4.154 4.032 0.122 RESID 75 (K): CA 59.034 59.034 59.561 -0.527 RESID 75 (K): CB 31.909 31.909 32.097 -0.188 RESID 75 (K): H 7.961 7.961 8.279 -0.318 RESID 76 (S): N 114.355 114.355 116.632 -2.277 RESID 76 (S): HA 4.453 4.453 4.283 0.170 RESID 76 (S): CA 60.061 60.061 61.820 -1.759 RESID 76 (S): CB 63.023 63.023 63.142 -0.119 RESID 76 (S): H 7.919 7.919 7.983 -0.064 RESID 77 (L): N 121.954 121.954 122.700 -0.746 RESID 77 (L): HA 4.230 4.230 3.966 0.264 RESID 77 (L): CA 56.764 56.764 57.992 -1.228 RESID 77 (L): CB 41.695 41.695 41.482 0.213 RESID 77 (L): H 7.883 7.883 8.389 -0.506 RESID 78 (S): N 115.268 115.268 114.071 1.197 RESID 78 (S): HA 3.962 3.962 3.997 -0.035 RESID 78 (S): CA 62.337 62.337 62.131 0.206 RESID 78 (S): CB 62.218 62.218 63.033 -0.815 RESID 78 (S): H 8.185 8.185 8.244 -0.059 RESID 79 (R): N 119.021 119.021 119.528 -0.507 RESID 79 (R): HA 4.090 4.090 3.982 0.108 RESID 79 (R): CA 58.849 58.849 58.647 0.202 RESID 79 (R): CB 29.930 29.930 29.541 0.389 RESID 79 (R): H 7.684 7.684 7.592 0.092 RESID 80 (V): N 116.979 116.979 120.490 -3.511 RESID 80 (V): HA 3.953 3.953 3.790 0.163 RESID 80 (V): CA 64.228 64.228 66.220 -1.992 RESID 80 (V): CB 32.210 32.210 31.711 0.499 RESID 80 (V): H 7.479 7.479 7.227 0.252 RESID 81 (M): N 117.822 117.822 118.385 -0.563 RESID 81 (M): HA 4.053 4.053 4.091 -0.038 RESID 81 (M): CA 58.322 58.322 57.604 0.718 RESID 81 (M): CB 32.555 32.555 31.351 1.204 RESID 81 (M): H 8.104 8.104 8.133 -0.029 RESID 82 (I): N 116.348 116.348 118.509 -2.161 RESID 82 (I): HA 3.815 3.815 3.697 0.118 RESID 82 (I): CA 63.653 63.653 64.920 -1.267 RESID 82 (I): CB 37.879 37.879 37.544 0.335 RESID 82 (I): H 7.789 7.789 7.911 -0.122 RESID 83 (H): N 118.994 118.994 118.447 0.547 RESID 83 (H): HA 4.409 4.409 4.376 0.033 RESID 83 (H): CA 58.245 58.245 57.972 0.273 RESID 83 (H): CB 29.735 29.735 28.948 0.787 RESID 83 (H): H 7.543 7.543 7.299 0.244 RESID 84 (V): N 117.112 117.112 118.489 -1.377 RESID 84 (V): HA 3.631 3.631 3.657 -0.026 RESID 84 (V): CA 64.628 64.628 65.952 -1.324 RESID 84 (V): CB 31.904 31.904 30.533 1.371 RESID 84 (V): H 7.713 7.713 7.933 -0.220 RESID 85 (F): N 115.531 115.531 115.381 0.150 RESID 85 (F): HA 4.733 4.733 4.652 0.081 RESID 85 (F): CA 57.326 57.326 57.379 -0.053 RESID 85 (F): CB 39.507 39.507 37.248 2.259 RESID 85 (F): H 7.743 7.743 7.604 0.139 RESID 86 (S): N 114.812 114.812 117.064 -2.252 RESID 86 (S): HA 4.275 4.275 4.379 -0.104 RESID 86 (S): CA 59.832 59.832 60.339 -0.507 RESID 86 (S): CB 63.482 63.482 63.666 -0.184 RESID 86 (S): H 7.634 7.634 7.831 -0.197 RESID 87 (D): N 120.986 120.986 122.042 -1.056 RESID 87 (D): HA 4.491 4.491 4.629 -0.138 RESID 87 (D): CA 54.032 54.032 54.006 0.026 RESID 87 (D): CB 40.411 40.411 41.871 -1.460 RESID 87 (D): H 8.043 8.043 8.108 -0.065 RESID 88 (G): N 108.171 108.171 107.708 0.463 RESID 88 (G): CA 44.981 44.981 44.572 0.409 RESID 88 (G): H 8.163 8.163 8.637 -0.474 RESID 89 (V): N 121.716 121.716 120.999 0.717 RESID 89 (V): HA 3.879 3.879 4.362 -0.483 RESID 89 (V): CA 62.471 62.471 59.889 2.582 RESID 89 (V): CB 32.418 32.418 35.075 -2.657 RESID 89 (V): H 7.886 7.886 7.337 0.549 RESID 90 (T): N 121.669 121.669 119.181 2.488 RESID 90 (T): HA 3.657 3.657 4.035 -0.378 RESID 90 (T): CA 62.473 62.473 60.958 1.515 RESID 90 (T): CB 68.528 68.528 68.171 0.356 RESID 90 (T): H 8.201 8.201 8.224 -0.023 RESID 91 (N): HA 4.162 4.162 4.183 -0.020 RESID 91 (N): CA 51.748 51.748 52.781 -1.033 RESID 91 (N): CB 39.645 39.645 37.834 1.811 RESID 91 (N): H 8.826 8.826 7.706 1.120 RESID 92 (W): N 118.437 118.437 126.281 -7.844 RESID 92 (W): HA 4.739 4.739 4.396 0.343 RESID 92 (W): CA 60.233 60.233 59.622 0.611 RESID 92 (W): CB 30.167 30.167 29.140 1.027 RESID 92 (W): H 8.942 8.942 8.087 0.855 RESID 93 (G): N 108.154 108.154 108.181 -0.027 RESID 93 (G): CA 47.544 47.544 47.002 0.542 RESID 93 (G): H 8.697 8.697 8.550 0.147 RESID 94 (R): N 122.547 122.547 121.317 1.230 RESID 94 (R): HA 4.072 4.072 4.128 -0.056 RESID 94 (R): CA 58.556 58.556 59.517 -0.961 RESID 94 (R): CB 30.201 30.201 30.087 0.114 RESID 94 (R): H 8.353 8.353 7.817 0.536 RESID 95 (I): N 120.130 120.130 120.024 0.106 RESID 95 (I): HA 3.708 3.708 4.100 -0.392 RESID 95 (I): CA 65.511 65.511 63.907 1.603 RESID 95 (I): CB 37.486 37.486 36.905 0.581 RESID 95 (I): H 7.545 7.545 7.584 -0.039 RESID 96 (V): N 119.403 119.403 120.383 -0.980 RESID 96 (V): HA 3.723 3.723 3.612 0.111 RESID 96 (V): CA 67.249 67.249 67.440 -0.191 RESID 96 (V): CB 31.001 31.001 31.179 -0.178 RESID 96 (V): H 8.990 8.990 8.199 0.791 RESID 97 (T): N 122.016 122.016 117.722 4.294 RESID 97 (T): HA 3.784 3.784 4.010 -0.226 RESID 97 (T): CA 68.159 68.159 66.572 1.587 RESID 97 (T): CB 67.212 67.212 68.755 -1.543 RESID 97 (T): H 8.605 8.605 8.040 0.565 RESID 98 (L): N 122.476 122.476 123.939 -1.463 RESID 98 (L): HA 3.805 3.805 4.094 -0.289 RESID 98 (L): CA 58.818 58.818 58.317 0.501 RESID 98 (L): CB 41.158 41.158 41.927 -0.769 RESID 98 (L): H 7.769 7.769 8.145 -0.376 RESID 99 (I): N 117.997 117.997 117.792 0.205 RESID 99 (I): HA 3.509 3.509 3.676 -0.167 RESID 99 (I): CA 66.261 66.261 65.675 0.586 RESID 99 (I): CB 38.350 38.350 37.489 0.861 RESID 99 (I): H 8.175 8.175 8.396 -0.221 RESID 100 (S): N 116.934 116.934 117.353 -0.419 RESID 100 (S): HA 4.447 4.447 4.419 0.028 RESID 100 (S): CA 63.290 63.290 62.183 1.107 RESID 100 (S): CB 62.867 62.867 63.155 -0.288 RESID 100 (S): H 8.989 8.989 8.592 0.397 RESID 101 (F): N 124.640 124.640 124.053 0.587 RESID 101 (F): HA 3.420 3.420 3.852 -0.432 RESID 101 (F): CA 60.499 60.499 59.850 0.649 RESID 101 (F): CB 37.333 37.333 38.394 -1.061 RESID 101 (F): H 8.513 8.513 8.468 0.045 RESID 102 (G): N 106.116 106.116 107.062 -0.946 RESID 102 (G): CA 48.166 48.166 47.043 1.123 RESID 102 (G): H 8.111 8.111 8.160 -0.049 RESID 103 (A): N 124.560 124.560 124.393 0.167 RESID 103 (A): HA 3.780 3.780 3.944 -0.164 RESID 103 (A): CA 55.646 55.646 54.585 1.061 RESID 103 (A): CB 18.476 18.476 18.550 -0.075 RESID 103 (A): H 8.437 8.437 8.225 0.212 RESID 104 (F): N 120.981 120.981 120.037 0.944 RESID 104 (F): HA 3.989 3.989 4.167 -0.178 RESID 104 (F): CA 62.258 62.258 61.671 0.587 RESID 104 (F): CB 39.949 39.949 39.476 0.473 RESID 104 (F): H 8.213 8.213 8.166 0.047 RESID 105 (V): N 120.473 120.473 119.110 1.363 RESID 105 (V): HA 3.236 3.236 3.461 -0.225 RESID 105 (V): CA 66.348 66.348 66.499 -0.150 RESID 105 (V): CB 30.720 30.720 31.016 -0.296 RESID 105 (V): H 8.513 8.513 8.233 0.280 RESID 106 (A): N 123.948 123.948 122.982 0.966 RESID 106 (A): HA 3.660 3.660 3.792 -0.132 RESID 106 (A): CA 55.607 55.607 55.495 0.112 RESID 106 (A): CB 18.003 18.003 18.024 -0.021 RESID 106 (A): H 8.807 8.807 8.152 0.655 RESID 107 (K): N 115.836 115.836 118.297 -2.461 RESID 107 (K): HA 3.733 3.733 3.810 -0.077 RESID 107 (K): CA 60.462 60.462 59.755 0.707 RESID 107 (K): CB 31.907 31.907 32.063 -0.156 RESID 107 (K): H 7.934 7.934 7.665 0.269 RESID 108 (H): N 120.459 120.459 119.043 1.416 RESID 108 (H): HA 4.212 4.212 4.274 -0.062 RESID 108 (H): CA 59.623 59.623 58.958 0.665 RESID 108 (H): CB 29.838 29.838 29.522 0.316 RESID 108 (H): H 7.254 7.254 7.398 -0.144 RESID 109 (L): N 118.336 118.336 120.621 -2.285 RESID 109 (L): HA 3.640 3.640 3.773 -0.133 RESID 109 (L): CA 56.945 56.945 57.951 -1.006 RESID 109 (L): CB 39.709 39.709 41.704 -1.995 RESID 109 (L): H 8.709 8.709 8.484 0.225 RESID 110 (K): N 118.036 118.036 118.547 -0.511 RESID 110 (K): HA 3.944 3.944 3.950 -0.006 RESID 110 (K): CA 58.967 58.967 59.399 -0.432 RESID 110 (K): CB 32.220 32.220 32.255 -0.035 RESID 110 (K): H 7.752 7.752 8.210 -0.458 RESID 111 (T): N 115.985 115.985 115.302 0.683 RESID 111 (T): HA 3.990 3.990 4.049 -0.059 RESID 111 (T): CA 65.921 65.921 65.769 0.152 RESID 111 (T): CB 68.611 68.611 68.893 -0.282 RESID 111 (T): H 7.832 7.832 7.665 0.167 RESID 112 (I): N 112.606 112.606 116.760 -4.154 RESID 112 (I): HA 4.454 4.454 4.431 0.023 RESID 112 (I): CA 60.922 60.922 60.036 0.886 RESID 112 (I): CB 36.813 36.813 37.147 -0.334 RESID 112 (I): H 7.262 7.262 7.166 0.096 RESID 113 (N): N 116.297 116.297 115.091 1.206 RESID 113 (N): HA 4.576 4.576 4.276 0.300 RESID 113 (N): CA 54.653 54.653 54.477 0.176 RESID 113 (N): CB 36.497 36.497 36.602 -0.105 RESID 113 (N): H 7.816 7.816 7.711 0.105 RESID 114 (Q): N 117.958 117.958 116.943 1.015 RESID 114 (Q): HA 4.739 4.739 4.291 0.448 RESID 114 (Q): CA 54.079 54.079 54.919 -0.840 RESID 114 (Q): CB 28.840 28.840 27.294 1.546 RESID 114 (Q): H 8.522 8.522 8.374 0.148 RESID 115 (E): N 120.597 120.597 121.845 -1.248 RESID 115 (E): HA 3.646 3.646 3.939 -0.293 RESID 115 (E): CA 59.569 59.569 59.835 -0.266 RESID 115 (E): CB 29.061 29.061 29.138 -0.077 RESID 115 (E): H 8.881 8.881 8.557 0.324 RESID 116 (S): N 115.352 115.352 113.031 2.321 RESID 116 (S): HA 4.250 4.250 4.263 -0.013 RESID 116 (S): CA 60.593 60.593 60.491 0.102 RESID 116 (S): CB 62.231 62.231 62.926 -0.695 RESID 116 (S): H 8.702 8.702 8.569 0.133 RESID 117 (S): N 116.944 116.944 118.626 -1.682 RESID 117 (S): HA 4.461 4.461 4.276 0.185 RESID 117 (S): CA 60.219 60.219 60.701 -0.482 RESID 117 (S): CB 64.116 64.116 62.728 1.387 RESID 117 (S): H 7.963 7.963 7.775 0.188 RESID 118 (I): N 122.505 122.505 121.414 1.091 RESID 118 (I): HA 3.419 3.419 3.570 -0.151 RESID 118 (I): CA 66.227 66.227 65.345 0.882 RESID 118 (I): CB 36.723 36.723 37.565 -0.842 RESID 118 (I): H 7.945 7.945 7.396 0.549 RESID 119 (E): N 119.604 119.604 119.273 0.331 RESID 119 (E): HA 4.244 4.244 4.076 0.168 RESID 119 (E): CA 61.540 61.540 61.310 0.230 RESID 119 (E): CB 26.092 26.092 27.713 -1.621 RESID 119 (E): H 8.244 8.244 7.827 0.417 RESID 120 (P): HA 4.446 4.446 4.491 -0.045 RESID 120 (P): CA 65.583 65.583 65.340 0.243 RESID 120 (P): CB 30.167 30.167 31.445 -1.278 RESID 121 (L): N 120.974 120.974 120.252 0.722 RESID 121 (L): HA 3.990 3.990 4.067 -0.077 RESID 121 (L): CA 58.436 58.436 57.640 0.796 RESID 121 (L): CB 40.988 40.988 41.727 -0.739 RESID 121 (L): H 7.587 7.587 7.931 -0.344 RESID 122 (A): N 121.982 121.982 121.211 0.771 RESID 122 (A): HA 3.743 3.743 3.885 -0.142 RESID 122 (A): CA 55.233 55.233 55.281 -0.048 RESID 122 (A): CB 17.687 17.687 17.901 -0.214 RESID 122 (A): H 8.593 8.593 8.157 0.436 RESID 123 (E): N 120.516 120.516 118.687 1.829 RESID 123 (E): HA 3.862 3.862 3.923 -0.061 RESID 123 (E): CA 59.995 59.995 59.596 0.399 RESID 123 (E): CB 29.298 29.298 29.561 -0.262 RESID 123 (E): H 8.568 8.568 8.355 0.213 RESID 124 (S): N 116.054 116.054 115.974 0.080 RESID 124 (S): HA 4.367 4.367 4.213 0.154 RESID 124 (S): CA 62.240 62.240 62.447 -0.207 RESID 124 (S): CB 63.074 63.074 62.867 0.207 RESID 124 (S): H 8.282 8.282 8.047 0.235 RESID 125 (I): N 120.575 120.575 121.684 -1.109 RESID 125 (I): HA 3.627 3.627 3.768 -0.141 RESID 125 (I): CA 64.655 64.655 64.439 0.216 RESID 125 (I): CB 37.413 37.413 37.009 0.404 RESID 125 (I): H 8.343 8.343 8.269 0.074 RESID 126 (T): N 116.459 116.459 115.869 0.590 RESID 126 (T): HA 3.482 3.482 3.898 -0.416 RESID 126 (T): CA 68.679 68.679 67.338 1.341 RESID 126 (T): CB 67.075 67.075 68.042 -0.967 RESID 126 (T): H 8.056 8.056 8.064 -0.008 RESID 127 (D): N 120.236 120.236 122.076 -1.840 RESID 127 (D): HA 4.481 4.481 4.726 -0.245 RESID 127 (D): CA 58.322 58.322 57.739 0.583 RESID 127 (D): CB 41.822 41.822 41.059 0.762 RESID 127 (D): H 8.813 8.813 8.326 0.487 RESID 128 (V): N 116.904 116.904 119.282 -2.378 RESID 128 (V): HA 3.677 3.677 3.681 -0.004 RESID 128 (V): CA 66.346 66.346 66.361 -0.015 RESID 128 (V): CB 31.351 31.351 31.840 -0.489 RESID 128 (V): H 7.949 7.949 7.973 -0.024 RESID 129 (L): N 121.043 121.043 121.937 -0.894 RESID 129 (L): HA 3.819 3.819 3.945 -0.126 RESID 129 (L): CA 58.742 58.742 58.117 0.625 RESID 129 (L): CB 42.370 42.370 42.029 0.341 RESID 129 (L): H 8.198 8.198 7.626 0.572 RESID 130 (V): N 114.370 114.370 117.544 -3.174 RESID 130 (V): HA 3.525 3.525 3.584 -0.059 RESID 130 (V): CA 66.004 66.004 65.737 0.267 RESID 130 (V): CB 31.320 31.320 31.662 -0.342 RESID 130 (V): H 8.858 8.858 8.355 0.503 RESID 131 (R): N 115.890 115.890 119.280 -3.390 RESID 131 (R): HA 4.284 4.284 4.082 0.202 RESID 131 (R): CA 59.255 59.255 58.848 0.407 RESID 131 (R): CB 30.009 30.009 30.276 -0.267 RESID 131 (R): H 8.619 8.619 8.403 0.216 RESID 132 (T): N 106.654 106.654 109.136 -2.482 RESID 132 (T): HA 4.464 4.464 4.437 0.027 RESID 132 (T): CA 64.081 64.081 63.244 0.837 RESID 132 (T): CB 69.870 69.870 70.458 -0.588 RESID 132 (T): H 7.530 7.530 7.597 -0.067 RESID 133 (K): N 117.426 117.426 121.710 -4.284 RESID 133 (K): HA 5.029 5.029 4.600 0.429 RESID 133 (K): CA 53.009 53.009 55.637 -2.628 RESID 133 (K): CB 31.044 31.044 31.629 -0.585 RESID 133 (K): H 7.691 7.691 7.777 -0.086 RESID 134 (R): N 120.904 120.904 120.869 0.035 RESID 134 (R): HA 3.679 3.679 3.860 -0.181 RESID 134 (R): CA 61.456 61.456 59.496 1.960 RESID 134 (R): CB 30.261 30.261 29.540 0.721 RESID 134 (R): H 7.341 7.341 7.748 -0.407 RESID 135 (D): N 114.262 114.262 118.259 -3.997 RESID 135 (D): HA 4.238 4.238 4.261 -0.023 RESID 135 (D): CA 57.595 57.595 57.346 0.249 RESID 135 (D): CB 39.961 39.961 39.870 0.091 RESID 135 (D): H 8.386 8.386 8.484 -0.098 RESID 136 (W): N 121.564 121.564 119.457 2.107 RESID 136 (W): HA 3.858 3.858 4.299 -0.441 RESID 136 (W): CA 62.373 62.373 59.378 2.995 RESID 136 (W): CB 28.807 28.807 29.307 -0.500 RESID 136 (W): H 7.844 7.844 7.474 0.370 RESID 137 (L): N 117.395 117.395 119.707 -2.312 RESID 137 (L): HA 3.461 3.461 3.910 -0.449 RESID 137 (L): CA 58.325 58.325 58.102 0.223 RESID 137 (L): CB 42.979 42.979 41.677 1.302 RESID 137 (L): H 8.623 8.623 8.681 -0.058 RESID 138 (V): N 118.341 118.341 117.474 0.867 RESID 138 (V): HA 3.586 3.586 3.647 -0.061 RESID 138 (V): CA 66.501 66.501 65.507 0.994 RESID 138 (V): CB 31.588 31.588 31.902 -0.314 RESID 138 (V): H 8.631 8.631 7.513 1.118 RESID 139 (K): N 122.096 122.096 119.601 2.495 RESID 139 (K): HA 3.941 3.941 4.100 -0.159 RESID 139 (K): CA 58.925 58.925 58.584 0.341 RESID 139 (K): CB 31.752 31.752 32.212 -0.460 RESID 139 (K): H 7.695 7.695 8.082 -0.387 RESID 140 (Q): N 115.416 115.416 116.312 -0.896 RESID 140 (Q): HA 3.970 3.970 4.586 -0.616 RESID 140 (Q): CA 54.309 54.309 54.519 -0.210 RESID 140 (Q): CB 27.174 27.174 29.404 -2.230 RESID 140 (Q): H 7.344 7.344 8.140 -0.796 RESID 141 (R): N 110.160 110.160 115.106 -4.946 RESID 141 (R): HA 3.899 3.899 3.861 0.038 RESID 141 (R): CA 57.400 57.400 56.796 0.604 RESID 141 (R): CB 25.640 25.640 27.883 -2.243 RESID 141 (R): H 7.677 7.677 7.621 0.056 RESID 142 (G): N 107.741 107.741 106.825 0.916 RESID 142 (G): CA 45.633 45.633 46.977 -1.344 RESID 142 (G): H 8.931 8.931 8.553 0.378 RESID 143 (W): N 123.871 123.871 122.994 0.877 RESID 143 (W): HA 4.273 4.273 4.478 -0.205 RESID 143 (W): CA 59.317 59.317 58.717 0.600 RESID 143 (W): CB 28.435 28.435 29.454 -1.019 RESID 143 (W): H 9.004 9.004 7.585 1.419 RESID 144 (D): N 119.481 119.481 119.325 0.156 RESID 144 (D): HA 4.553 4.553 4.413 0.140 RESID 144 (D): CA 57.825 57.825 58.419 -0.594 RESID 144 (D): CB 40.435 40.435 40.375 0.060 RESID 144 (D): H 8.071 8.071 8.692 -0.621 RESID 145 (G): N 109.653 109.653 107.954 1.699 RESID 145 (G): CA 46.856 46.856 46.775 0.081 RESID 145 (G): H 7.493 7.493 7.609 -0.116 RESID 146 (F): N 124.053 124.053 122.542 1.511 RESID 146 (F): HA 2.455 2.455 3.627 -1.172 RESID 146 (F): CA 60.349 60.349 60.141 0.208 RESID 146 (F): CB 38.607 38.607 39.118 -0.511 RESID 146 (F): H 7.257 7.257 7.800 -0.543 RESID 147 (V): N 116.525 116.525 118.655 -2.130 RESID 147 (V): HA 3.298 3.298 3.300 -0.002 RESID 147 (V): CA 66.080 66.080 65.817 0.263 RESID 147 (V): CB 31.904 31.904 30.821 1.083 RESID 147 (V): H 7.700 7.700 7.886 -0.186 RESID 148 (E): N 118.404 118.404 120.338 -1.934 RESID 148 (E): HA 3.985 3.985 4.243 -0.258 RESID 148 (E): CA 58.933 58.933 59.475 -0.542 RESID 148 (E): CB 29.535 29.535 29.474 0.061 RESID 148 (E): H 7.801 7.801 8.145 -0.344 RESID 149 (F): N 120.305 120.305 120.048 0.257 RESID 149 (F): HA 3.970 3.970 4.144 -0.174 RESID 149 (F): CA 61.341 61.341 61.226 0.115 RESID 149 (F): CB 39.011 39.011 39.426 -0.415 RESID 149 (F): H 8.358 8.358 8.124 0.234 RESID 150 (F): N 112.582 112.582 112.469 0.113 RESID 150 (F): HA 4.255 4.255 4.325 -0.070 RESID 150 (F): CA 59.075 59.075 58.390 0.685 RESID 150 (F): CB 39.487 39.487 39.019 0.468 RESID 150 (F): H 6.927 6.927 7.501 -0.574 RESID 151 (H): N 118.966 118.966 114.473 4.493 RESID 151 (H): HA 4.370 4.370 4.365 0.005 RESID 151 (H): CA 56.788 56.788 56.099 0.689 RESID 151 (H): CB 28.827 28.827 26.430 2.397 RESID 151 (H): H 7.483 7.483 7.978 -0.495 RESID 152 (V): N 120.499 120.499 120.713 -0.214 RESID 152 (V): HA 3.950 3.950 3.914 0.036 RESID 152 (V): CA 62.110 62.110 64.572 -2.462 RESID 152 (V): CB 32.593 32.593 32.756 -0.163 RESID 152 (V): H 8.103 8.103 7.645 0.458 RESID 153 (E): N 123.580 123.580 118.752 4.828 RESID 153 (E): HA 4.162 4.162 4.389 -0.227 RESID 153 (E): CA 56.433 56.433 57.071 -0.638 RESID 153 (E): CB 30.101 30.101 29.943 0.158 RESID 153 (E): H 8.446 8.446 8.547 -0.101 RESID 154 (D): N 120.964 120.964 121.916 -0.952 RESID 154 (D): HA 4.565 4.565 4.808 -0.243 RESID 154 (D): CA 54.106 54.106 54.015 0.091 RESID 154 (D): CB 40.836 40.836 39.021 1.815 RESID 154 (D): H 8.325 8.325 8.466 -0.141 RESID 155 (L): N 122.311 122.311 118.836 3.475 RESID 155 (L): HA 4.230 4.230 4.083 0.147 RESID 155 (L): CA 55.340 55.340 57.153 -1.813 RESID 155 (L): CB 42.094 42.094 41.206 0.888 RESID 155 (L): H 8.210 8.210 7.573 0.637 RESID 156 (E): N 120.023 120.023 118.861 1.162 RESID 156 (E): HA 4.218 4.218 4.266 -0.048 RESID 156 (E): CA 56.831 56.831 56.695 0.136 RESID 156 (E): CB 29.930 29.930 29.120 0.810 RESID 156 (E): H 8.396 8.396 8.051 0.345 RESID 157 (G): N 109.371 109.371 109.714 -0.343 RESID 157 (G): CA 45.327 45.327 44.396 0.931 RESID 157 (G): H 8.323 8.323 7.985 0.338 RESID 158 (G): N 108.074 108.074 108.882 -0.808 RESID 158 (G): CA 45.061 45.061 44.629 0.432 RESID 158 (G): H 8.226 8.226 7.558 0.668 RESID 159 (H): N 117.875 117.875 123.665 -5.790 RESID 159 (H): HA 4.551 4.551 4.877 -0.326 RESID 159 (H): CA 55.600 55.600 54.713 0.887 RESID 159 (H): CB 29.800 29.800 29.141 0.659 RESID 159 (H): H 8.210 8.210 7.839 0.371 RESID 161 (H): N 125.094 125.094 120.757 4.337 RESID 161 (H): HA 4.585 4.585 4.394 0.191 RESID 161 (H): H 8.162 8.162 8.227 -0.065 N HA C CA CB H RESID 3 (D): 3.819 0.064 ----- 0.747 -1.421 0.693 RESID 4 (E): 1.978 0.169 ----- -0.747 -0.427 -0.022 RESID 5 (L): 1.179 0.359 ----- 0.041 -0.880 -0.019 RESID 6 (Y): 5.011 -0.497 ----- 1.434 0.161 0.506 RESID 7 (R): -0.160 -0.257 ----- 1.042 0.344 0.144 RESID 8 (Q): -0.231 -0.075 ----- -0.745 0.070 0.243 RESID 9 (S): -2.735 -0.145 ----- 0.416 0.140 -0.036 RESID 10 (L): -3.320 0.033 ----- -0.762 -0.427 0.118 RESID 11 (E): 0.989 -0.112 ----- 0.466 0.000 -0.419 RESID 12 (I): -2.211 -0.467 ----- 0.263 1.383 -0.031 RESID 13 (I): -1.976 -0.171 ----- 0.630 0.149 -0.100 RESID 14 (S): -2.368 -0.204 ----- 0.477 -0.550 0.721 RESID 15 (R): -3.334 0.081 ----- 0.087 -0.158 0.059 RESID 16 (Y): -1.444 0.020 ----- -0.257 0.337 0.481 RESID 17 (L): -1.204 -0.418 ----- 1.157 -1.334 0.234 RESID 18 (R): -2.800 -0.082 ----- 1.035 0.474 0.262 RESID 19 (E): 0.911 0.167 ----- -0.437 0.669 -0.138 RESID 20 (Q): 3.570 -0.312 ----- 1.336 0.461 0.479 RESID 21 (A): -2.789 -0.112 ----- 0.016 0.921 0.176 RESID 22 (T): -6.412 0.046 ----- -0.638 0.266 -0.081 RESID 23 (G): 0.226 ----- ----- 0.244 ----- 0.133 RESID 24 (A): -0.081 -0.091 ----- -0.530 -0.370 0.111 RESID 25 (K): -2.994 -0.499 ----- 0.394 0.271 0.155 RESID 26 (D): 3.060 -0.046 ----- 0.218 -0.325 0.255 RESID 27 (T): 4.246 -0.120 ----- -0.629 -0.361 0.274 RESID 28 (K): 1.879 -0.187 ----- 0.590 -0.667 0.108 RESID 29 (P): ----- 0.017 ----- -0.260 0.026 ----- RESID 30 (M): -1.149 -0.170 ----- -0.198 0.840 0.324 RESID 31 (G): -0.315 ----- ----- -0.990 ----- 0.309 RESID 32 (R): 2.106 -0.348 ----- 1.713 -2.816 0.185 RESID 33 (S): 4.491 0.172 ----- 0.039 -0.597 -0.252 RESID 34 (G): -3.297 ----- ----- 0.264 ----- -0.273 RESID 35 (A): -1.445 0.196 ----- -0.808 0.368 0.036 RESID 36 (T): 0.119 -0.066 ----- 0.301 -0.541 0.114 RESID 37 (S): 0.331 -0.175 ----- 0.199 -0.636 0.243 RESID 38 (R): -1.156 -0.107 ----- 0.479 -0.595 0.010 RESID 39 (K): 0.763 -0.151 ----- 0.102 0.693 -0.312 RESID 40 (A): 2.138 -0.123 ----- 0.536 0.302 0.724 RESID 41 (L): 0.258 -0.021 ----- 0.273 -0.165 0.557 RESID 42 (E): 0.013 -0.085 ----- -0.013 0.096 -0.173 RESID 43 (T): -1.549 -0.199 ----- 0.532 -0.252 0.019 RESID 44 (L): 1.957 -0.137 ----- 0.139 -0.251 0.036 RESID 45 (R): 0.639 -0.305 ----- 1.185 0.672 0.853 RESID 46 (R): -4.036 0.135 ----- -0.733 0.065 -0.807 RESID 47 (V): 2.477 -0.281 ----- -0.621 0.113 0.338 RESID 48 (G): 0.703 ----- ----- -0.994 ----- 0.567 RESID 49 (D): -0.764 0.024 ----- -0.379 0.211 -0.600 RESID 50 (G): -0.729 ----- ----- -0.216 ----- -0.220 RESID 51 (V): -1.461 0.269 ----- -0.351 0.069 -0.554 RESID 52 (Q): -0.173 -0.082 ----- 0.792 1.058 -0.113 RESID 53 (R): -2.105 0.089 ----- -0.268 0.054 0.080 RESID 54 (N): -0.422 -0.108 ----- -1.096 -0.418 0.076 RESID 55 (H): -3.194 0.248 ----- -1.678 -1.869 -0.716 RESID 56 (E): 1.173 0.062 ----- 1.399 0.739 -1.315 RESID 57 (T): -0.777 -0.043 ----- 0.824 -0.598 -0.009 RESID 58 (A): 3.005 0.065 ----- 0.239 -0.334 0.629 RESID 59 (F): 1.798 0.261 ----- -1.801 -3.327 1.270 RESID 60 (Q): 1.292 0.095 ----- -0.033 0.231 -0.013 RESID 61 (G): -0.217 ----- ----- 0.366 ----- 0.050 RESID 62 (M): 1.210 -0.408 ----- 0.757 0.378 0.391 RESID 63 (L): -1.488 0.113 ----- -0.557 1.077 -0.185 RESID 64 (R): 0.002 -0.026 ----- 0.061 -0.494 0.017 RESID 65 (K): 1.249 -0.345 ----- 0.890 -0.852 -0.479 RESID 66 (L): -2.367 -0.115 ----- -0.743 0.592 0.202 RESID 67 (D): 2.105 -0.005 ----- -1.106 -0.074 -0.175 RESID 68 (I): -1.826 -0.214 ----- 0.374 1.712 -0.378 RESID 69 (K): 0.145 0.051 ----- 0.505 0.586 0.796 RESID 70 (N): -1.167 -0.130 ----- -0.171 -0.424 -0.324 RESID 71 (E): -1.819 0.016 ----- -0.386 -0.009 -0.069 RESID 72 (D): 2.497 0.045 ----- -0.242 -0.463 -0.475 RESID 73 (D): -0.373 0.089 ----- -1.268 1.684 0.267 RESID 74 (V): -3.262 0.063 ----- -0.804 -0.552 0.289 RESID 75 (K): 0.410 0.122 ----- -0.527 -0.188 -0.318 RESID 76 (S): -2.277 0.170 ----- -1.759 -0.119 -0.064 RESID 77 (L): -0.746 0.264 ----- -1.228 0.213 -0.506 RESID 78 (S): 1.197 -0.035 ----- 0.206 -0.815 -0.059 RESID 79 (R): -0.507 0.108 ----- 0.202 0.389 0.092 RESID 80 (V): -3.511 0.163 ----- -1.992 0.499 0.252 RESID 81 (M): -0.563 -0.038 ----- 0.718 1.204 -0.029 RESID 82 (I): -2.161 0.118 ----- -1.267 0.335 -0.122 RESID 83 (H): 0.547 0.033 ----- 0.273 0.787 0.244 RESID 84 (V): -1.377 -0.026 ----- -1.324 1.371 -0.220 RESID 85 (F): 0.150 0.081 ----- -0.053 2.259 0.139 RESID 86 (S): -2.252 -0.104 ----- -0.507 -0.184 -0.197 RESID 87 (D): -1.056 -0.138 ----- 0.026 -1.460 -0.065 RESID 88 (G): 0.463 ----- ----- 0.409 ----- -0.474 RESID 89 (V): 0.717 -0.483 ----- 2.582 -2.657 0.549 RESID 90 (T): 2.488 -0.378 ----- 1.515 0.356 -0.023 RESID 91 (N): ----- -0.020 ----- -1.033 1.811 1.120 RESID 92 (W): -7.844 0.343 ----- 0.611 1.027 0.855 RESID 93 (G): -0.027 ----- ----- 0.542 ----- 0.147 RESID 94 (R): 1.230 -0.056 ----- -0.961 0.114 0.536 RESID 95 (I): 0.106 -0.392 ----- 1.603 0.581 -0.039 RESID 96 (V): -0.980 0.111 ----- -0.191 -0.178 0.791 RESID 97 (T): 4.294 -0.226 ----- 1.587 -1.543 0.565 RESID 98 (L): -1.463 -0.289 ----- 0.501 -0.769 -0.376 RESID 99 (I): 0.205 -0.167 ----- 0.586 0.861 -0.221 RESID 100 (S): -0.419 0.028 ----- 1.107 -0.288 0.397 RESID 101 (F): 0.587 -0.432 ----- 0.649 -1.061 0.045 RESID 102 (G): -0.946 ----- ----- 1.123 ----- -0.049 RESID 103 (A): 0.167 -0.164 ----- 1.061 -0.075 0.212 RESID 104 (F): 0.944 -0.178 ----- 0.587 0.473 0.047 RESID 105 (V): 1.363 -0.225 ----- -0.150 -0.296 0.280 RESID 106 (A): 0.966 -0.132 ----- 0.112 -0.021 0.655 RESID 107 (K): -2.461 -0.077 ----- 0.707 -0.156 0.269 RESID 108 (H): 1.416 -0.062 ----- 0.665 0.316 -0.144 RESID 109 (L): -2.285 -0.133 ----- -1.006 -1.995 0.225 RESID 110 (K): -0.511 -0.006 ----- -0.432 -0.035 -0.458 RESID 111 (T): 0.683 -0.059 ----- 0.152 -0.282 0.167 RESID 112 (I): -4.154 0.023 ----- 0.886 -0.334 0.096 RESID 113 (N): 1.206 0.300 ----- 0.176 -0.105 0.105 RESID 114 (Q): 1.015 0.448 ----- -0.840 1.546 0.148 RESID 115 (E): -1.248 -0.293 ----- -0.266 -0.077 0.324 RESID 116 (S): 2.321 -0.013 ----- 0.102 -0.695 0.133 RESID 117 (S): -1.682 0.185 ----- -0.482 1.387 0.188 RESID 118 (I): 1.091 -0.151 ----- 0.882 -0.842 0.549 RESID 119 (E): 0.331 0.168 ----- 0.230 -1.621 0.417 RESID 120 (P): ----- -0.045 ----- 0.243 -1.278 ----- RESID 121 (L): 0.722 -0.077 ----- 0.796 -0.739 -0.344 RESID 122 (A): 0.771 -0.142 ----- -0.048 -0.214 0.436 RESID 123 (E): 1.829 -0.061 ----- 0.399 -0.262 0.213 RESID 124 (S): 0.080 0.154 ----- -0.207 0.207 0.235 RESID 125 (I): -1.109 -0.141 ----- 0.216 0.404 0.074 RESID 126 (T): 0.590 -0.416 ----- 1.341 -0.967 -0.008 RESID 127 (D): -1.840 -0.245 ----- 0.583 0.762 0.487 RESID 128 (V): -2.378 -0.004 ----- -0.015 -0.489 -0.024 RESID 129 (L): -0.894 -0.126 ----- 0.625 0.341 0.572 RESID 130 (V): -3.174 -0.059 ----- 0.267 -0.342 0.503 RESID 131 (R): -3.390 0.202 ----- 0.407 -0.267 0.216 RESID 132 (T): -2.482 0.027 ----- 0.837 -0.588 -0.067 RESID 133 (K): -4.284 0.429 ----- -2.628 -0.585 -0.086 RESID 134 (R): 0.035 -0.181 ----- 1.960 0.721 -0.407 RESID 135 (D): -3.997 -0.023 ----- 0.249 0.091 -0.098 RESID 136 (W): 2.107 -0.441 ----- 2.995 -0.500 0.370 RESID 137 (L): -2.312 -0.449 ----- 0.223 1.302 -0.058 RESID 138 (V): 0.867 -0.061 ----- 0.994 -0.314 1.118 RESID 139 (K): 2.495 -0.159 ----- 0.341 -0.460 -0.387 RESID 140 (Q): -0.896 -0.616 ----- -0.210 -2.230 -0.796 RESID 141 (R): -4.946 0.038 ----- 0.604 -2.243 0.056 RESID 142 (G): 0.916 ----- ----- -1.344 ----- 0.378 RESID 143 (W): 0.877 -0.205 ----- 0.600 -1.019 1.419 RESID 144 (D): 0.156 0.140 ----- -0.594 0.060 -0.621 RESID 145 (G): 1.699 ----- ----- 0.081 ----- -0.116 RESID 146 (F): 1.511 -1.172 ----- 0.208 -0.511 -0.543 RESID 147 (V): -2.130 -0.002 ----- 0.263 1.083 -0.186 RESID 148 (E): -1.934 -0.258 ----- -0.542 0.061 -0.344 RESID 149 (F): 0.257 -0.174 ----- 0.115 -0.415 0.234 RESID 150 (F): 0.113 -0.070 ----- 0.685 0.468 -0.574 RESID 151 (H): 4.493 0.005 ----- 0.689 2.397 -0.495 RESID 152 (V): -0.214 0.036 ----- -2.462 -0.163 0.458 RESID 153 (E): 4.828 -0.227 ----- -0.638 0.158 -0.101 RESID 154 (D): -0.952 -0.243 ----- 0.091 1.815 -0.141 RESID 155 (L): 3.475 0.147 ----- -1.813 0.888 0.637 RESID 156 (E): 1.162 -0.048 ----- 0.136 0.810 0.345 RESID 157 (G): -0.343 ----- ----- 0.931 ----- 0.338 RESID 158 (G): -0.808 ----- ----- 0.432 ----- 0.668 RESID 159 (H): -5.790 -0.326 ----- 0.887 0.659 0.371 RESID 161 (H): 4.337 0.191 ----- ----- ----- -0.065 DATA CS_STAT_INFO N RMS: 2.235 ppm Count: 155 Average Difference: 0.238 +/- 2.230 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 172 Average Difference: 0.040 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.873 ppm Count: 158 Average Difference: -0.100 +/- 0.870 ppm DATA CS_STAT_INFO CB RMS: 0.917 ppm Count: 145 Average Difference: 0.043 +/- 0.920 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 156 Average Difference: -0.097 +/- 0.410 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.333 4.333 4.401 -0.068 RESID 2 (E): CA 56.183 56.183 55.734 0.449 RESID 2 (E): CB 30.150 30.150 30.857 -0.707 RESID 3 (D): N 122.553 122.553 122.970 -0.417 RESID 3 (D): HA 4.729 4.729 4.542 0.187 RESID 3 (D): CA 53.659 53.659 54.449 -0.790 RESID 3 (D): CB 41.319 41.319 42.165 -0.846 RESID 3 (D): H 8.437 8.437 8.368 0.069 RESID 4 (E): N 125.121 125.121 121.598 3.523 RESID 4 (E): HA 4.235 4.235 4.028 0.207 RESID 4 (E): CA 58.915 58.915 59.874 -0.959 RESID 4 (E): CB 29.274 29.274 29.718 -0.444 RESID 4 (E): H 8.726 8.726 8.690 0.036 RESID 5 (L): N 120.976 120.976 119.804 1.172 RESID 5 (L): HA 4.517 4.517 4.257 0.260 RESID 5 (L): CA 57.939 57.939 58.012 -0.073 RESID 5 (L): CB 40.917 40.917 41.710 -0.793 RESID 5 (L): H 8.381 8.381 8.198 0.183 RESID 6 (Y): N 123.977 123.977 119.770 4.207 RESID 6 (Y): HA 3.865 3.865 4.342 -0.477 RESID 6 (Y): CA 62.721 62.721 61.634 1.087 RESID 6 (Y): CB 38.475 38.475 38.375 0.100 RESID 6 (Y): H 8.342 8.342 8.246 0.096 RESID 7 (R): N 118.301 118.301 117.844 0.457 RESID 7 (R): HA 3.828 3.828 4.163 -0.335 RESID 7 (R): CA 59.619 59.619 57.983 1.636 RESID 7 (R): CB 29.720 29.720 29.428 0.292 RESID 7 (R): H 8.452 8.452 8.579 -0.127 RESID 8 (Q): N 119.421 119.421 119.972 -0.551 RESID 8 (Q): HA 3.944 3.944 4.119 -0.175 RESID 8 (Q): CA 58.827 58.827 58.839 -0.012 RESID 8 (Q): CB 28.918 28.918 28.308 0.610 RESID 8 (Q): H 8.894 8.894 8.030 0.864 RESID 9 (S): N 113.384 113.384 116.450 -3.066 RESID 9 (S): HA 4.007 4.007 4.111 -0.104 RESID 9 (S): CA 62.117 62.117 61.723 0.394 RESID 9 (S): CB 63.544 63.544 63.278 0.266 RESID 9 (S): H 8.018 8.018 8.169 -0.151 RESID 10 (L): N 121.112 121.112 124.062 -2.950 RESID 10 (L): HA 4.130 4.130 4.126 0.004 RESID 10 (L): CA 57.022 57.022 57.648 -0.626 RESID 10 (L): CB 41.146 41.146 41.406 -0.260 RESID 10 (L): H 8.599 8.599 8.207 0.392 RESID 11 (E): N 120.653 120.653 119.630 1.023 RESID 11 (E): HA 3.914 3.914 3.971 -0.057 RESID 11 (E): CA 59.627 59.627 59.441 0.185 RESID 11 (E): CB 29.298 29.298 29.306 -0.008 RESID 11 (E): H 7.806 7.806 7.685 0.121 RESID 12 (I): N 117.297 117.297 119.577 -2.280 RESID 12 (I): HA 3.121 3.121 3.526 -0.405 RESID 12 (I): CA 65.774 65.774 65.461 0.313 RESID 12 (I): CB 39.143 39.143 37.544 1.599 RESID 12 (I): H 7.401 7.401 7.458 -0.057 RESID 13 (I): N 117.560 117.560 119.320 -1.760 RESID 13 (I): HA 3.302 3.302 3.451 -0.149 RESID 13 (I): CA 66.420 66.420 65.855 0.565 RESID 13 (I): CB 37.714 37.714 37.496 0.218 RESID 13 (I): H 8.378 8.378 8.045 0.333 RESID 14 (S): N 113.892 113.892 115.843 -1.951 RESID 14 (S): HA 3.889 3.889 3.967 -0.078 RESID 14 (S): CA 62.310 62.310 61.747 0.563 RESID 14 (S): CB 62.282 62.282 63.012 -0.730 RESID 14 (S): H 9.048 9.048 8.300 0.748 RESID 15 (R): N 118.890 118.890 120.365 -1.475 RESID 15 (R): HA 4.033 4.033 3.959 0.074 RESID 15 (R): CA 59.496 59.496 59.347 0.149 RESID 15 (R): CB 29.727 29.727 30.079 -0.352 RESID 15 (R): H 7.655 7.655 7.598 0.057 RESID 16 (Y): N 119.757 119.757 121.710 -1.953 RESID 16 (Y): HA 4.146 4.146 4.105 0.041 RESID 16 (Y): CA 61.265 61.265 61.607 -0.342 RESID 16 (Y): CB 38.495 38.495 38.207 0.288 RESID 16 (Y): H 8.351 8.351 8.057 0.294 RESID 17 (L): N 118.494 118.494 119.483 -0.989 RESID 17 (L): HA 3.375 3.375 3.773 -0.398 RESID 17 (L): CA 59.627 59.627 58.529 1.098 RESID 17 (L): CB 39.949 39.949 41.101 -1.152 RESID 17 (L): H 8.578 8.578 8.370 0.208 RESID 18 (R): N 115.962 115.962 118.322 -2.360 RESID 18 (R): HA 3.858 3.858 3.973 -0.115 RESID 18 (R): CA 60.233 60.233 58.622 1.611 RESID 18 (R): CB 29.993 29.993 29.343 0.650 RESID 18 (R): H 8.044 8.044 7.705 0.339 RESID 19 (E): N 120.998 120.998 120.007 0.991 RESID 19 (E): HA 4.153 4.153 4.065 0.088 RESID 19 (E): CA 58.857 58.857 59.165 -0.308 RESID 19 (E): CB 29.661 29.661 28.949 0.712 RESID 19 (E): H 8.268 8.268 8.386 -0.118 RESID 20 (Q): N 119.903 119.903 117.237 2.666 RESID 20 (Q): HA 3.715 3.715 4.111 -0.396 RESID 20 (Q): CA 58.008 58.008 57.393 0.615 RESID 20 (Q): CB 28.666 28.666 28.298 0.368 RESID 20 (Q): H 8.193 8.193 7.837 0.356 RESID 21 (A): N 117.771 117.771 121.489 -3.718 RESID 21 (A): HA 3.985 3.985 4.123 -0.138 RESID 21 (A): CA 54.397 54.397 54.447 -0.050 RESID 21 (A): CB 20.022 20.022 19.200 0.822 RESID 21 (A): H 7.883 7.883 7.840 0.043 RESID 22 (T): N 103.721 103.721 109.230 -5.509 RESID 22 (T): HA 4.279 4.279 4.262 0.017 RESID 22 (T): CA 62.357 62.357 62.727 -0.370 RESID 22 (T): CB 71.071 71.071 70.359 0.713 RESID 22 (T): H 8.024 8.024 7.941 0.083 RESID 23 (G): N 111.610 111.610 110.860 0.750 RESID 23 (G): CA 45.574 45.574 45.312 0.262 RESID 23 (G): H 8.155 8.155 7.894 0.261 RESID 24 (A): N 123.004 123.004 121.452 1.552 RESID 24 (A): HA 4.526 4.526 4.788 -0.262 RESID 24 (A): CA 50.763 50.763 51.199 -0.436 RESID 24 (A): CB 20.186 20.186 21.028 -0.842 RESID 24 (A): H 7.763 7.763 7.767 -0.004 RESID 25 (K): N 121.392 121.392 117.919 3.473 RESID 25 (K): HA 4.181 4.181 5.086 -0.905 RESID 25 (K): CA 55.729 55.729 54.371 1.358 RESID 25 (K): CB 33.175 33.175 34.158 -0.983 RESID 25 (K): H 8.349 8.349 8.017 0.332 RESID 26 (D): N 124.433 124.433 122.956 1.477 RESID 26 (D): HA 4.618 4.618 4.481 0.137 RESID 26 (D): CA 53.735 53.735 55.874 -2.139 RESID 26 (D): CB 41.402 41.402 41.721 -0.319 RESID 26 (D): H 8.803 8.803 8.557 0.246 RESID 27 (T): N 116.332 116.332 114.872 1.460 RESID 27 (T): HA 4.249 4.249 4.463 -0.214 RESID 27 (T): CA 61.268 61.268 62.033 -0.765 RESID 27 (T): CB 68.993 68.993 68.733 0.260 RESID 27 (T): H 8.363 8.363 8.270 0.093 RESID 28 (K): N 125.551 125.551 122.184 3.367 RESID 28 (K): HA 4.437 4.437 4.784 -0.347 RESID 28 (K): CA 55.188 55.188 53.174 2.014 RESID 28 (K): CB 31.409 31.409 34.019 -2.610 RESID 28 (K): H 8.346 8.346 8.133 0.213 RESID 29 (P): HA 4.392 4.392 4.449 -0.057 RESID 29 (P): CA 63.164 63.164 63.373 -0.209 RESID 29 (P): CB 31.904 31.904 31.717 0.187 RESID 30 (M): N 121.136 121.136 123.082 -1.946 RESID 30 (M): HA 4.381 4.381 4.500 -0.119 RESID 30 (M): CA 55.229 55.229 55.161 0.068 RESID 30 (M): CB 33.819 33.819 33.865 -0.046 RESID 30 (M): H 8.585 8.585 8.128 0.457 RESID 31 (G): N 109.849 109.849 106.668 3.181 RESID 31 (G): CA 44.983 44.983 45.293 -0.310 RESID 31 (G): H 8.930 8.930 8.171 0.759 RESID 32 (R): N 121.001 121.001 123.084 -2.083 RESID 32 (R): HA 4.239 4.239 4.004 0.235 RESID 32 (R): CA 56.755 56.755 58.233 -1.478 RESID 32 (R): CB 30.110 30.110 29.718 0.392 RESID 32 (R): H 8.447 8.447 8.728 -0.281 RESID 33 (S): N 119.991 119.991 114.648 5.343 RESID 33 (S): HA 4.386 4.386 4.539 -0.153 RESID 33 (S): CA 58.502 58.502 58.957 -0.455 RESID 33 (S): CB 62.609 62.609 63.694 -1.085 RESID 33 (S): H 8.667 8.667 7.731 0.936 RESID 34 (G): N 108.582 108.582 109.631 -1.049 RESID 34 (G): CA 46.637 46.637 46.176 0.461 RESID 34 (G): H 8.216 8.216 8.075 0.141 RESID 35 (A): N 123.445 123.445 127.445 -4.000 RESID 35 (A): HA 4.193 4.193 3.919 0.274 RESID 35 (A): CA 54.770 54.770 54.984 -0.214 RESID 35 (A): CB 18.437 18.437 18.597 -0.160 RESID 35 (A): H 8.506 8.506 8.517 -0.011 RESID 36 (T): N 115.716 115.716 114.230 1.486 RESID 36 (T): HA 3.919 3.919 3.925 -0.006 RESID 36 (T): CA 67.249 67.249 66.827 0.422 RESID 36 (T): CB 68.225 68.225 68.594 -0.369 RESID 36 (T): H 8.262 8.262 7.877 0.385 RESID 37 (S): N 117.911 117.911 116.755 1.156 RESID 37 (S): HA 3.869 3.869 4.008 -0.139 RESID 37 (S): CA 62.333 62.333 61.087 1.246 RESID 37 (S): CB 62.333 62.333 62.970 -0.637 RESID 37 (S): H 8.389 8.389 7.853 0.536 RESID 38 (R): N 120.924 120.924 123.729 -2.805 RESID 38 (R): HA 3.901 3.901 4.044 -0.143 RESID 38 (R): CA 59.923 59.923 59.366 0.557 RESID 38 (R): CB 29.759 29.759 30.220 -0.461 RESID 38 (R): H 8.278 8.278 7.465 0.813 RESID 39 (K): N 119.172 119.172 118.975 0.197 RESID 39 (K): HA 4.151 4.151 3.974 0.177 RESID 39 (K): CA 59.086 59.086 59.592 -0.506 RESID 39 (K): CB 32.807 32.807 32.096 0.711 RESID 39 (K): H 7.930 7.930 8.192 -0.262 RESID 40 (A): N 125.586 125.586 122.411 3.175 RESID 40 (A): HA 4.175 4.175 4.217 -0.042 RESID 40 (A): CA 55.633 55.633 55.062 0.571 RESID 40 (A): CB 18.675 18.675 18.371 0.304 RESID 40 (A): H 9.192 9.192 7.731 1.461 RESID 41 (L): N 120.080 120.080 120.339 -0.259 RESID 41 (L): HA 3.930 3.930 3.873 0.057 RESID 41 (L): CA 58.169 58.169 58.121 0.048 RESID 41 (L): CB 41.683 41.683 41.832 -0.149 RESID 41 (L): H 8.209 8.209 7.596 0.613 RESID 42 (E): N 117.875 117.875 116.047 1.828 RESID 42 (E): HA 3.977 3.977 4.057 -0.080 RESID 42 (E): CA 59.335 59.335 59.129 0.206 RESID 42 (E): CB 29.176 29.176 29.081 0.095 RESID 42 (E): H 8.197 8.197 8.535 -0.338 RESID 43 (T): N 116.912 116.912 118.320 -1.408 RESID 43 (T): HA 3.793 3.793 4.114 -0.321 RESID 43 (T): CA 67.517 67.517 66.924 0.592 RESID 43 (T): CB 68.089 68.089 68.689 -0.600 RESID 43 (T): H 8.183 8.183 7.934 0.249 RESID 44 (L): N 123.099 123.099 121.500 1.599 RESID 44 (L): HA 3.699 3.699 3.863 -0.164 RESID 44 (L): CA 58.261 58.261 58.109 0.152 RESID 44 (L): CB 40.988 40.988 41.202 -0.214 RESID 44 (L): H 8.509 8.509 8.406 0.103 RESID 45 (R): N 116.885 116.885 116.916 -0.031 RESID 45 (R): HA 4.125 4.125 4.436 -0.311 RESID 45 (R): CA 59.617 59.617 58.589 1.028 RESID 45 (R): CB 30.423 30.423 29.627 0.797 RESID 45 (R): H 8.398 8.398 7.977 0.421 RESID 46 (R): N 117.297 117.297 121.163 -3.866 RESID 46 (R): HA 4.229 4.229 4.119 0.110 RESID 46 (R): CA 58.427 58.427 59.146 -0.719 RESID 46 (R): CB 30.408 30.408 30.406 0.002 RESID 46 (R): H 7.421 7.421 7.708 -0.287 RESID 47 (V): N 114.304 114.304 112.799 1.505 RESID 47 (V): HA 4.094 4.094 4.143 -0.049 RESID 47 (V): CA 63.242 63.242 64.314 -1.072 RESID 47 (V): CB 32.378 32.378 31.607 0.771 RESID 47 (V): H 8.515 8.515 8.201 0.314 RESID 48 (G): N 110.132 110.132 108.610 1.522 RESID 48 (G): CA 46.588 46.588 47.146 -0.558 RESID 48 (G): H 8.890 8.890 8.434 0.456 RESID 49 (D): N 121.292 121.292 123.088 -1.796 RESID 49 (D): HA 4.456 4.456 4.370 0.086 RESID 49 (D): CA 57.787 57.787 58.102 -0.315 RESID 49 (D): CB 40.912 40.912 40.726 0.186 RESID 49 (D): H 7.392 7.392 8.161 -0.769 RESID 50 (G): N 106.682 106.682 107.827 -1.145 RESID 50 (G): CA 46.932 46.932 47.076 -0.144 RESID 50 (G): H 8.132 8.132 8.163 -0.031 RESID 51 (V): N 121.747 121.747 122.584 -0.837 RESID 51 (V): HA 3.944 3.944 3.699 0.245 RESID 51 (V): CA 66.355 66.355 66.139 0.215 RESID 51 (V): CB 31.594 31.594 31.063 0.531 RESID 51 (V): H 7.476 7.476 7.683 -0.207 RESID 52 (Q): N 118.494 118.494 118.452 0.042 RESID 52 (Q): HA 3.913 3.913 4.052 -0.139 RESID 52 (Q): CA 60.391 60.391 59.585 0.806 RESID 52 (Q): CB 29.682 29.682 28.584 1.099 RESID 52 (Q): H 8.439 8.439 8.528 -0.089 RESID 53 (R): N 116.807 116.807 119.387 -2.580 RESID 53 (R): HA 4.163 4.163 4.064 0.099 RESID 53 (R): CA 59.086 59.086 59.454 -0.368 RESID 53 (R): CB 30.009 30.009 29.964 0.045 RESID 53 (R): H 7.873 7.873 7.715 0.158 RESID 54 (N): N 116.356 116.356 117.007 -0.651 RESID 54 (N): HA 4.448 4.448 4.583 -0.135 RESID 54 (N): CA 54.694 54.694 55.772 -1.078 RESID 54 (N): CB 38.302 38.302 38.800 -0.498 RESID 54 (N): H 8.123 8.123 7.895 0.228 RESID 55 (H): N 114.809 114.809 118.514 -3.705 RESID 55 (H): HA 4.504 4.504 4.161 0.343 RESID 55 (H): CA 55.949 55.949 58.240 -2.292 RESID 55 (H): CB 28.341 28.341 29.972 -1.631 RESID 55 (H): H 7.558 7.558 8.355 -0.797 RESID 56 (E): N 121.943 121.943 120.594 1.349 RESID 56 (E): HA 3.640 3.640 3.531 0.109 RESID 56 (E): CA 61.360 61.360 60.182 1.178 RESID 56 (E): CB 30.006 30.006 29.335 0.671 RESID 56 (E): H 7.071 7.071 8.372 -1.301 RESID 57 (T): N 112.827 112.827 113.061 -0.234 RESID 57 (T): HA 3.984 3.984 4.121 -0.137 RESID 57 (T): CA 66.247 66.247 64.826 1.421 RESID 57 (T): CB 68.002 68.002 68.600 -0.598 RESID 57 (T): H 8.324 8.324 8.307 0.017 RESID 58 (A): N 126.520 126.520 123.499 3.021 RESID 58 (A): HA 4.147 4.147 4.164 -0.017 RESID 58 (A): CA 54.707 54.707 54.372 0.335 RESID 58 (A): CB 17.734 17.734 18.263 -0.529 RESID 58 (A): H 7.910 7.910 7.281 0.629 RESID 59 (F): N 119.326 119.326 118.849 0.477 RESID 59 (F): HA 4.518 4.518 4.172 0.346 RESID 59 (F): CA 56.946 56.946 59.315 -2.369 RESID 59 (F): CB 34.583 34.583 37.812 -3.229 RESID 59 (F): H 9.017 9.017 8.342 0.675 RESID 60 (Q): N 119.670 119.670 118.376 1.294 RESID 60 (Q): HA 4.232 4.232 4.157 0.075 RESID 60 (Q): CA 59.359 59.359 59.163 0.196 RESID 60 (Q): CB 28.009 28.009 27.798 0.211 RESID 60 (Q): H 8.678 8.678 8.445 0.233 RESID 61 (G): N 106.140 106.140 106.107 0.033 RESID 61 (G): CA 47.085 47.085 46.872 0.213 RESID 61 (G): H 7.975 7.975 7.979 -0.004 RESID 62 (M): N 120.973 120.973 119.346 1.627 RESID 62 (M): HA 4.080 4.080 4.451 -0.371 RESID 62 (M): CA 58.752 58.752 57.955 0.797 RESID 62 (M): CB 33.824 33.824 33.179 0.645 RESID 62 (M): H 8.007 8.007 7.694 0.313 RESID 63 (L): N 119.043 119.043 120.921 -1.878 RESID 63 (L): HA 4.139 4.139 4.019 0.120 RESID 63 (L): CA 57.645 57.645 58.205 -0.560 RESID 63 (L): CB 42.173 42.173 41.059 1.114 RESID 63 (L): H 8.394 8.394 8.722 -0.328 RESID 64 (R): N 117.294 117.294 117.977 -0.683 RESID 64 (R): HA 4.090 4.090 4.120 -0.030 RESID 64 (R): CA 58.551 58.551 58.443 0.108 RESID 64 (R): CB 29.772 29.772 30.077 -0.305 RESID 64 (R): H 7.912 7.912 8.403 -0.491 RESID 65 (K): N 116.840 116.840 115.857 0.983 RESID 65 (K): HA 4.165 4.165 4.575 -0.410 RESID 65 (K): CA 57.175 57.175 56.245 0.930 RESID 65 (K): CB 32.299 32.299 32.660 -0.361 RESID 65 (K): H 7.506 7.506 7.774 -0.268 RESID 66 (L): N 119.257 119.257 121.136 -1.879 RESID 66 (L): HA 4.232 4.232 4.356 -0.124 RESID 66 (L): CA 55.442 55.442 55.840 -0.398 RESID 66 (L): CB 43.042 43.042 42.679 0.363 RESID 66 (L): H 7.736 7.736 7.633 0.103 RESID 67 (D): N 119.743 119.743 117.126 2.617 RESID 67 (D): HA 4.457 4.457 4.494 -0.037 RESID 67 (D): CA 53.850 53.850 55.045 -1.195 RESID 67 (D): CB 40.195 40.195 39.884 0.311 RESID 67 (D): H 8.068 8.068 8.375 -0.307 RESID 68 (I): N 120.055 120.055 121.300 -1.245 RESID 68 (I): HA 3.870 3.870 3.972 -0.102 RESID 68 (I): CA 61.524 61.524 60.926 0.598 RESID 68 (I): CB 37.986 37.986 37.508 0.478 RESID 68 (I): H 8.275 8.275 8.607 -0.332 RESID 69 (K): N 126.186 126.186 127.523 -1.337 RESID 69 (K): HA 4.481 4.481 4.399 0.082 RESID 69 (K): CA 56.304 56.304 55.856 0.448 RESID 69 (K): CB 34.136 34.136 33.498 0.638 RESID 69 (K): H 9.722 9.722 8.717 1.005 RESID 70 (N): N 115.056 115.056 115.260 -0.204 RESID 70 (N): HA 4.700 4.700 4.786 -0.086 RESID 70 (N): CA 51.977 51.977 52.207 -0.230 RESID 70 (N): CB 39.474 39.474 39.410 0.064 RESID 70 (N): H 7.959 7.959 8.241 -0.282 RESID 71 (E): N 118.214 118.214 119.514 -1.300 RESID 71 (E): HA 3.967 3.967 3.879 0.088 RESID 71 (E): CA 59.354 59.354 60.175 -0.821 RESID 71 (E): CB 29.520 29.520 29.637 -0.117 RESID 71 (E): H 8.831 8.831 8.900 -0.069 RESID 72 (D): N 120.319 120.319 117.251 3.068 RESID 72 (D): HA 4.422 4.422 4.358 0.064 RESID 72 (D): CA 57.036 57.036 57.476 -0.440 RESID 72 (D): CB 39.945 39.945 40.685 -0.740 RESID 72 (D): H 8.167 8.167 8.136 0.031 RESID 73 (D): N 119.793 119.793 119.385 0.408 RESID 73 (D): HA 4.521 4.521 4.422 0.099 RESID 73 (D): CA 56.337 56.337 57.297 -0.960 RESID 73 (D): CB 41.927 41.927 40.761 1.167 RESID 73 (D): H 8.153 8.153 7.846 0.307 RESID 74 (V): N 117.572 117.572 120.542 -2.970 RESID 74 (V): HA 3.714 3.714 3.597 0.117 RESID 74 (V): CA 65.498 65.498 66.482 -0.984 RESID 74 (V): CB 31.077 31.077 31.506 -0.429 RESID 74 (V): H 7.629 7.629 7.416 0.213 RESID 75 (K): N 119.403 119.403 118.636 0.767 RESID 75 (K): HA 4.154 4.154 4.041 0.113 RESID 75 (K): CA 59.034 59.034 59.395 -0.361 RESID 75 (K): CB 31.909 31.909 32.161 -0.252 RESID 75 (K): H 7.961 7.961 7.803 0.158 RESID 76 (S): N 114.355 114.355 115.391 -1.036 RESID 76 (S): HA 4.453 4.453 4.291 0.162 RESID 76 (S): CA 60.061 60.061 60.997 -0.936 RESID 76 (S): CB 63.023 63.023 62.721 0.302 RESID 76 (S): H 7.919 7.919 7.332 0.587 RESID 77 (L): N 121.954 121.954 121.314 0.640 RESID 77 (L): HA 4.230 4.230 4.051 0.179 RESID 77 (L): CA 56.764 56.764 57.495 -0.731 RESID 77 (L): CB 41.695 41.695 41.506 0.189 RESID 77 (L): H 7.883 7.883 7.707 0.176 RESID 78 (S): N 115.268 115.268 113.823 1.445 RESID 78 (S): HA 3.962 3.962 4.059 -0.097 RESID 78 (S): CA 62.337 62.337 61.425 0.912 RESID 78 (S): CB 62.218 62.218 62.979 -0.761 RESID 78 (S): H 8.185 8.185 7.818 0.367 RESID 79 (R): N 119.021 119.021 120.476 -1.455 RESID 79 (R): HA 4.090 4.090 4.154 -0.064 RESID 79 (R): CA 58.849 58.849 58.315 0.534 RESID 79 (R): CB 29.930 29.930 29.645 0.285 RESID 79 (R): H 7.684 7.684 7.616 0.068 RESID 80 (V): N 116.979 116.979 121.018 -4.039 RESID 80 (V): HA 3.953 3.953 3.704 0.249 RESID 80 (V): CA 64.228 64.228 66.418 -2.190 RESID 80 (V): CB 32.210 32.210 31.612 0.598 RESID 80 (V): H 7.479 7.479 7.342 0.137 RESID 81 (M): N 117.822 117.822 118.029 -0.207 RESID 81 (M): HA 4.053 4.053 4.049 0.004 RESID 81 (M): CA 58.322 58.322 57.468 0.854 RESID 81 (M): CB 32.555 32.555 31.230 1.325 RESID 81 (M): H 8.104 8.104 7.791 0.313 RESID 82 (I): N 116.348 116.348 118.716 -2.368 RESID 82 (I): HA 3.815 3.815 3.759 0.056 RESID 82 (I): CA 63.653 63.653 65.306 -1.653 RESID 82 (I): CB 37.879 37.879 37.291 0.588 RESID 82 (I): H 7.789 7.789 7.655 0.134 RESID 83 (H): N 118.994 118.994 117.709 1.285 RESID 83 (H): HA 4.409 4.409 4.381 0.028 RESID 83 (H): CA 58.245 58.245 59.537 -1.292 RESID 83 (H): CB 29.735 29.735 29.369 0.366 RESID 83 (H): H 7.543 7.543 7.513 0.030 RESID 84 (V): N 117.112 117.112 119.451 -2.339 RESID 84 (V): HA 3.631 3.631 3.666 -0.035 RESID 84 (V): CA 64.628 64.628 65.758 -1.130 RESID 84 (V): CB 31.904 31.904 31.592 0.312 RESID 84 (V): H 7.713 7.713 7.652 0.061 RESID 85 (F): N 115.531 115.531 116.045 -0.514 RESID 85 (F): HA 4.733 4.733 4.626 0.107 RESID 85 (F): CA 57.326 57.326 56.056 1.270 RESID 85 (F): CB 39.507 39.507 37.068 2.439 RESID 85 (F): H 7.743 7.743 7.510 0.233 RESID 86 (S): N 114.812 114.812 117.142 -2.330 RESID 86 (S): HA 4.275 4.275 4.278 -0.003 RESID 86 (S): CA 59.832 59.832 60.677 -0.845 RESID 86 (S): CB 63.482 63.482 63.467 0.015 RESID 86 (S): H 7.634 7.634 7.841 -0.207 RESID 87 (D): N 120.986 120.986 120.334 0.652 RESID 87 (D): HA 4.491 4.491 4.723 -0.232 RESID 87 (D): CA 54.032 54.032 54.154 -0.122 RESID 87 (D): CB 40.411 40.411 41.864 -1.453 RESID 87 (D): H 8.043 8.043 8.209 -0.166 RESID 88 (G): N 108.171 108.171 106.588 1.583 RESID 88 (G): CA 44.981 44.981 44.910 0.071 RESID 88 (G): H 8.163 8.163 8.378 -0.215 RESID 89 (V): N 121.716 121.716 118.851 2.865 RESID 89 (V): HA 3.879 3.879 4.058 -0.179 RESID 89 (V): CA 62.471 62.471 61.434 1.037 RESID 89 (V): CB 32.418 32.418 32.085 0.333 RESID 89 (V): H 7.886 7.886 7.458 0.428 RESID 90 (T): N 121.669 121.669 115.250 6.419 RESID 90 (T): HA 3.657 3.657 3.895 -0.238 RESID 90 (T): CA 62.473 62.473 60.765 1.708 RESID 90 (T): CB 68.528 68.528 67.780 0.748 RESID 90 (T): H 8.201 8.201 8.221 -0.020 RESID 91 (N): HA 4.162 4.162 4.642 -0.480 RESID 91 (N): CA 51.748 51.748 52.080 -0.332 RESID 91 (N): CB 39.645 39.645 38.098 1.547 RESID 91 (N): H 8.826 8.826 7.491 1.335 RESID 92 (W): N 118.437 118.437 125.968 -7.531 RESID 92 (W): HA 4.739 4.739 4.302 0.437 RESID 92 (W): CA 60.233 60.233 60.438 -0.205 RESID 92 (W): CB 30.167 30.167 28.820 1.347 RESID 92 (W): H 8.942 8.942 8.315 0.627 RESID 93 (G): N 108.154 108.154 108.373 -0.219 RESID 93 (G): CA 47.544 47.544 47.073 0.471 RESID 93 (G): H 8.697 8.697 8.881 -0.184 RESID 94 (R): N 122.547 122.547 121.011 1.536 RESID 94 (R): HA 4.072 4.072 4.197 -0.125 RESID 94 (R): CA 58.556 58.556 59.299 -0.743 RESID 94 (R): CB 30.201 30.201 30.149 0.052 RESID 94 (R): H 8.353 8.353 8.150 0.203 RESID 95 (I): N 120.130 120.130 120.162 -0.032 RESID 95 (I): HA 3.708 3.708 4.106 -0.398 RESID 95 (I): CA 65.511 65.511 63.858 1.653 RESID 95 (I): CB 37.486 37.486 37.052 0.434 RESID 95 (I): H 7.545 7.545 7.616 -0.071 RESID 96 (V): N 119.403 119.403 120.588 -1.185 RESID 96 (V): HA 3.723 3.723 3.724 -0.001 RESID 96 (V): CA 67.249 67.249 67.556 -0.307 RESID 96 (V): CB 31.001 31.001 31.216 -0.215 RESID 96 (V): H 8.990 8.990 8.557 0.433 RESID 97 (T): N 122.016 122.016 117.607 4.409 RESID 97 (T): HA 3.784 3.784 4.016 -0.232 RESID 97 (T): CA 68.159 68.159 66.613 1.546 RESID 97 (T): CB 67.212 67.212 68.702 -1.490 RESID 97 (T): H 8.605 8.605 8.127 0.478 RESID 98 (L): N 122.476 122.476 123.800 -1.324 RESID 98 (L): HA 3.805 3.805 4.089 -0.284 RESID 98 (L): CA 58.818 58.818 58.227 0.591 RESID 98 (L): CB 41.158 41.158 41.845 -0.687 RESID 98 (L): H 7.769 7.769 7.917 -0.148 RESID 99 (I): N 117.997 117.997 118.019 -0.022 RESID 99 (I): HA 3.509 3.509 3.659 -0.150 RESID 99 (I): CA 66.261 66.261 65.813 0.448 RESID 99 (I): CB 38.350 38.350 37.502 0.848 RESID 99 (I): H 8.175 8.175 8.251 -0.076 RESID 100 (S): N 116.934 116.934 117.219 -0.285 RESID 100 (S): HA 4.447 4.447 4.417 0.030 RESID 100 (S): CA 63.290 63.290 62.183 1.107 RESID 100 (S): CB 62.867 62.867 63.218 -0.351 RESID 100 (S): H 8.989 8.989 8.696 0.293 RESID 101 (F): N 124.640 124.640 124.042 0.598 RESID 101 (F): HA 3.420 3.420 3.955 -0.535 RESID 101 (F): CA 60.499 60.499 59.854 0.645 RESID 101 (F): CB 37.333 37.333 38.356 -1.023 RESID 101 (F): H 8.513 8.513 8.508 0.005 RESID 102 (G): N 106.116 106.116 107.004 -0.888 RESID 102 (G): CA 48.166 48.166 47.020 1.146 RESID 102 (G): H 8.111 8.111 8.342 -0.231 RESID 103 (A): N 124.560 124.560 124.204 0.356 RESID 103 (A): HA 3.780 3.780 3.964 -0.184 RESID 103 (A): CA 55.646 55.646 54.476 1.170 RESID 103 (A): CB 18.476 18.476 18.524 -0.048 RESID 103 (A): H 8.437 8.437 8.192 0.245 RESID 104 (F): N 120.981 120.981 120.495 0.486 RESID 104 (F): HA 3.989 3.989 4.197 -0.208 RESID 104 (F): CA 62.258 62.258 61.310 0.948 RESID 104 (F): CB 39.949 39.949 39.545 0.404 RESID 104 (F): H 8.213 8.213 8.084 0.129 RESID 105 (V): N 120.473 120.473 119.308 1.165 RESID 105 (V): HA 3.236 3.236 3.408 -0.172 RESID 105 (V): CA 66.348 66.348 66.494 -0.146 RESID 105 (V): CB 30.720 30.720 30.912 -0.192 RESID 105 (V): H 8.513 8.513 8.255 0.258 RESID 106 (A): N 123.948 123.948 122.899 1.049 RESID 106 (A): HA 3.660 3.660 3.786 -0.126 RESID 106 (A): CA 55.607 55.607 55.539 0.068 RESID 106 (A): CB 18.003 18.003 18.013 -0.010 RESID 106 (A): H 8.807 8.807 8.133 0.674 RESID 107 (K): N 115.836 115.836 118.020 -2.184 RESID 107 (K): HA 3.733 3.733 3.815 -0.082 RESID 107 (K): CA 60.462 60.462 59.788 0.674 RESID 107 (K): CB 31.907 31.907 32.069 -0.163 RESID 107 (K): H 7.934 7.934 7.575 0.359 RESID 108 (H): N 120.459 120.459 119.218 1.241 RESID 108 (H): HA 4.212 4.212 4.245 -0.033 RESID 108 (H): CA 59.623 59.623 59.237 0.386 RESID 108 (H): CB 29.838 29.838 29.587 0.251 RESID 108 (H): H 7.254 7.254 7.338 -0.084 RESID 109 (L): N 118.336 118.336 120.358 -2.022 RESID 109 (L): HA 3.640 3.640 3.827 -0.187 RESID 109 (L): CA 56.945 56.945 57.918 -0.973 RESID 109 (L): CB 39.709 39.709 41.626 -1.917 RESID 109 (L): H 8.709 8.709 8.461 0.248 RESID 110 (K): N 118.036 118.036 119.241 -1.205 RESID 110 (K): HA 3.944 3.944 3.899 0.045 RESID 110 (K): CA 58.967 58.967 59.642 -0.675 RESID 110 (K): CB 32.220 32.220 32.222 -0.002 RESID 110 (K): H 7.752 7.752 8.157 -0.405 RESID 111 (T): N 115.985 115.985 115.226 0.759 RESID 111 (T): HA 3.990 3.990 4.001 -0.011 RESID 111 (T): CA 65.921 65.921 65.924 -0.003 RESID 111 (T): CB 68.611 68.611 68.727 -0.116 RESID 111 (T): H 7.832 7.832 7.842 -0.010 RESID 112 (I): N 112.606 112.606 116.286 -3.680 RESID 112 (I): HA 4.454 4.454 4.415 0.039 RESID 112 (I): CA 60.922 60.922 60.034 0.888 RESID 112 (I): CB 36.813 36.813 37.194 -0.381 RESID 112 (I): H 7.262 7.262 7.159 0.103 RESID 113 (N): N 116.297 116.297 115.144 1.153 RESID 113 (N): HA 4.576 4.576 4.345 0.231 RESID 113 (N): CA 54.653 54.653 54.472 0.181 RESID 113 (N): CB 36.497 36.497 36.543 -0.046 RESID 113 (N): H 7.816 7.816 7.925 -0.109 RESID 114 (Q): N 117.958 117.958 116.948 1.010 RESID 114 (Q): HA 4.739 4.739 4.335 0.404 RESID 114 (Q): CA 54.079 54.079 54.730 -0.651 RESID 114 (Q): CB 28.840 28.840 27.394 1.446 RESID 114 (Q): H 8.522 8.522 8.322 0.200 RESID 115 (E): N 120.597 120.597 122.168 -1.571 RESID 115 (E): HA 3.646 3.646 3.961 -0.315 RESID 115 (E): CA 59.569 59.569 60.296 -0.727 RESID 115 (E): CB 29.061 29.061 28.949 0.112 RESID 115 (E): H 8.881 8.881 8.563 0.318 RESID 116 (S): N 115.352 115.352 114.516 0.836 RESID 116 (S): HA 4.250 4.250 4.194 0.056 RESID 116 (S): CA 60.593 60.593 60.897 -0.304 RESID 116 (S): CB 62.231 62.231 62.827 -0.596 RESID 116 (S): H 8.702 8.702 8.706 -0.004 RESID 117 (S): N 116.944 116.944 118.311 -1.367 RESID 117 (S): HA 4.461 4.461 4.231 0.230 RESID 117 (S): CA 60.219 60.219 60.956 -0.737 RESID 117 (S): CB 64.116 64.116 62.701 1.415 RESID 117 (S): H 7.963 7.963 7.813 0.150 RESID 118 (I): N 122.505 122.505 121.580 0.925 RESID 118 (I): HA 3.419 3.419 3.559 -0.140 RESID 118 (I): CA 66.227 66.227 65.519 0.708 RESID 118 (I): CB 36.723 36.723 37.493 -0.770 RESID 118 (I): H 7.945 7.945 8.008 -0.063 RESID 119 (E): N 119.604 119.604 119.560 0.044 RESID 119 (E): HA 4.244 4.244 4.190 0.054 RESID 119 (E): CA 61.540 61.540 61.147 0.393 RESID 119 (E): CB 26.092 26.092 27.788 -1.696 RESID 119 (E): H 8.244 8.244 7.740 0.504 RESID 120 (P): HA 4.446 4.446 4.556 -0.110 RESID 120 (P): CA 65.583 65.583 65.379 0.204 RESID 120 (P): CB 30.167 30.167 31.437 -1.270 RESID 121 (L): N 120.974 120.974 120.036 0.938 RESID 121 (L): HA 3.990 3.990 4.078 -0.088 RESID 121 (L): CA 58.436 58.436 57.602 0.834 RESID 121 (L): CB 40.988 40.988 41.689 -0.701 RESID 121 (L): H 7.587 7.587 7.810 -0.223 RESID 122 (A): N 121.982 121.982 121.472 0.510 RESID 122 (A): HA 3.743 3.743 3.883 -0.140 RESID 122 (A): CA 55.233 55.233 55.305 -0.072 RESID 122 (A): CB 17.687 17.687 17.886 -0.199 RESID 122 (A): H 8.593 8.593 8.349 0.244 RESID 123 (E): N 120.516 120.516 118.567 1.949 RESID 123 (E): HA 3.862 3.862 3.875 -0.013 RESID 123 (E): CA 59.995 59.995 59.664 0.331 RESID 123 (E): CB 29.298 29.298 29.536 -0.238 RESID 123 (E): H 8.568 8.568 8.520 0.048 RESID 124 (S): N 116.054 116.054 115.706 0.348 RESID 124 (S): HA 4.367 4.367 4.226 0.141 RESID 124 (S): CA 62.240 62.240 62.388 -0.148 RESID 124 (S): CB 63.074 63.074 63.023 0.051 RESID 124 (S): H 8.282 8.282 7.784 0.498 RESID 125 (I): N 120.575 120.575 122.241 -1.666 RESID 125 (I): HA 3.627 3.627 3.714 -0.087 RESID 125 (I): CA 64.655 64.655 64.583 0.072 RESID 125 (I): CB 37.413 37.413 36.556 0.857 RESID 125 (I): H 8.343 8.343 8.359 -0.016 RESID 126 (T): N 116.459 116.459 115.574 0.885 RESID 126 (T): HA 3.482 3.482 3.969 -0.487 RESID 126 (T): CA 68.679 68.679 67.171 1.508 RESID 126 (T): CB 67.075 67.075 67.936 -0.861 RESID 126 (T): H 8.056 8.056 8.151 -0.095 RESID 127 (D): N 120.236 120.236 122.391 -2.155 RESID 127 (D): HA 4.481 4.481 4.577 -0.096 RESID 127 (D): CA 58.322 58.322 58.004 0.318 RESID 127 (D): CB 41.822 41.822 41.127 0.695 RESID 127 (D): H 8.813 8.813 8.311 0.502 RESID 128 (V): N 116.904 116.904 120.045 -3.141 RESID 128 (V): HA 3.677 3.677 3.840 -0.163 RESID 128 (V): CA 66.346 66.346 66.020 0.326 RESID 128 (V): CB 31.351 31.351 31.364 -0.013 RESID 128 (V): H 7.949 7.949 8.147 -0.198 RESID 129 (L): N 121.043 121.043 121.876 -0.833 RESID 129 (L): HA 3.819 3.819 4.042 -0.223 RESID 129 (L): CA 58.742 58.742 58.403 0.339 RESID 129 (L): CB 42.370 42.370 41.913 0.457 RESID 129 (L): H 8.198 8.198 8.010 0.188 RESID 130 (V): N 114.370 114.370 117.692 -3.322 RESID 130 (V): HA 3.525 3.525 3.611 -0.086 RESID 130 (V): CA 66.004 66.004 65.997 0.007 RESID 130 (V): CB 31.320 31.320 31.628 -0.308 RESID 130 (V): H 8.858 8.858 8.454 0.404 RESID 131 (R): N 115.890 115.890 120.491 -4.601 RESID 131 (R): HA 4.284 4.284 4.118 0.166 RESID 131 (R): CA 59.255 59.255 58.988 0.267 RESID 131 (R): CB 30.009 30.009 30.088 -0.079 RESID 131 (R): H 8.619 8.619 8.220 0.399 RESID 132 (T): N 106.654 106.654 108.578 -1.924 RESID 132 (T): HA 4.464 4.464 4.386 0.078 RESID 132 (T): CA 64.081 64.081 63.203 0.878 RESID 132 (T): CB 69.870 69.870 69.652 0.218 RESID 132 (T): H 7.530 7.530 7.770 -0.240 RESID 133 (K): N 117.426 117.426 120.491 -3.065 RESID 133 (K): HA 5.029 5.029 4.859 0.170 RESID 133 (K): CA 53.009 53.009 54.910 -1.901 RESID 133 (K): CB 31.044 31.044 31.878 -0.834 RESID 133 (K): H 7.691 7.691 7.957 -0.266 RESID 134 (R): N 120.904 120.904 121.287 -0.383 RESID 134 (R): HA 3.679 3.679 3.845 -0.166 RESID 134 (R): CA 61.456 61.456 60.892 0.564 RESID 134 (R): CB 30.261 30.261 30.062 0.199 RESID 134 (R): H 7.341 7.341 7.692 -0.351 RESID 135 (D): N 114.262 114.262 117.361 -3.099 RESID 135 (D): HA 4.238 4.238 4.313 -0.075 RESID 135 (D): CA 57.595 57.595 56.492 1.103 RESID 135 (D): CB 39.961 39.961 39.449 0.512 RESID 135 (D): H 8.386 8.386 8.666 -0.280 RESID 136 (W): N 121.564 121.564 121.330 0.234 RESID 136 (W): HA 3.858 3.858 4.327 -0.469 RESID 136 (W): CA 62.373 62.373 59.248 3.125 RESID 136 (W): CB 28.807 28.807 29.237 -0.430 RESID 136 (W): H 7.844 7.844 7.556 0.288 RESID 137 (L): N 117.395 117.395 119.362 -1.967 RESID 137 (L): HA 3.461 3.461 3.872 -0.411 RESID 137 (L): CA 58.325 58.325 58.099 0.226 RESID 137 (L): CB 42.979 42.979 41.633 1.346 RESID 137 (L): H 8.623 8.623 8.601 0.022 RESID 138 (V): N 118.341 118.341 117.824 0.517 RESID 138 (V): HA 3.586 3.586 3.665 -0.079 RESID 138 (V): CA 66.501 66.501 65.903 0.599 RESID 138 (V): CB 31.588 31.588 31.825 -0.236 RESID 138 (V): H 8.631 8.631 7.516 1.115 RESID 139 (K): N 122.096 122.096 120.773 1.323 RESID 139 (K): HA 3.941 3.941 4.085 -0.144 RESID 139 (K): CA 58.925 58.925 58.661 0.264 RESID 139 (K): CB 31.752 31.752 32.096 -0.344 RESID 139 (K): H 7.695 7.695 8.145 -0.450 RESID 140 (Q): N 115.416 115.416 115.950 -0.534 RESID 140 (Q): HA 3.970 3.970 4.650 -0.680 RESID 140 (Q): CA 54.309 54.309 54.291 0.017 RESID 140 (Q): CB 27.174 27.174 29.102 -1.927 RESID 140 (Q): H 7.344 7.344 8.117 -0.773 RESID 141 (R): N 110.160 110.160 116.428 -6.268 RESID 141 (R): HA 3.899 3.899 3.832 0.067 RESID 141 (R): CA 57.400 57.400 56.997 0.403 RESID 141 (R): CB 25.640 25.640 28.130 -2.490 RESID 141 (R): H 7.677 7.677 7.662 0.015 RESID 142 (G): N 107.741 107.741 106.814 0.927 RESID 142 (G): CA 45.633 45.633 47.112 -1.480 RESID 142 (G): H 8.931 8.931 8.532 0.399 RESID 143 (W): N 123.871 123.871 123.042 0.829 RESID 143 (W): HA 4.273 4.273 4.354 -0.081 RESID 143 (W): CA 59.317 59.317 58.882 0.435 RESID 143 (W): CB 28.435 28.435 29.416 -0.981 RESID 143 (W): H 9.004 9.004 7.628 1.376 RESID 144 (D): N 119.481 119.481 119.707 -0.226 RESID 144 (D): HA 4.553 4.553 4.432 0.121 RESID 144 (D): CA 57.825 57.825 58.614 -0.789 RESID 144 (D): CB 40.435 40.435 40.262 0.173 RESID 144 (D): H 8.071 8.071 8.537 -0.466 RESID 145 (G): N 109.653 109.653 107.342 2.311 RESID 145 (G): CA 46.856 46.856 46.536 0.320 RESID 145 (G): H 7.493 7.493 7.713 -0.220 RESID 146 (F): N 124.053 124.053 123.282 0.771 RESID 146 (F): HA 2.455 2.455 3.803 -1.348 RESID 146 (F): CA 60.349 60.349 60.937 -0.588 RESID 146 (F): CB 38.607 38.607 39.249 -0.642 RESID 146 (F): H 7.257 7.257 7.863 -0.606 RESID 147 (V): N 116.525 116.525 118.408 -1.883 RESID 147 (V): HA 3.298 3.298 3.505 -0.207 RESID 147 (V): CA 66.080 66.080 66.661 -0.581 RESID 147 (V): CB 31.904 31.904 31.541 0.363 RESID 147 (V): H 7.700 7.700 8.135 -0.435 RESID 148 (E): N 118.404 118.404 119.074 -0.670 RESID 148 (E): HA 3.985 3.985 4.115 -0.130 RESID 148 (E): CA 58.933 58.933 58.872 0.061 RESID 148 (E): CB 29.535 29.535 29.673 -0.138 RESID 148 (E): H 7.801 7.801 7.669 0.132 RESID 149 (F): N 120.305 120.305 119.838 0.467 RESID 149 (F): HA 3.970 3.970 4.180 -0.210 RESID 149 (F): CA 61.341 61.341 60.902 0.439 RESID 149 (F): CB 39.011 39.011 39.155 -0.144 RESID 149 (F): H 8.358 8.358 8.128 0.230 RESID 150 (F): N 112.582 112.582 113.183 -0.601 RESID 150 (F): HA 4.255 4.255 4.263 -0.008 RESID 150 (F): CA 59.075 59.075 59.489 -0.414 RESID 150 (F): CB 39.487 39.487 39.483 0.004 RESID 150 (F): H 6.927 6.927 7.602 -0.675 RESID 151 (H): N 118.966 118.966 118.044 0.922 RESID 151 (H): HA 4.370 4.370 4.418 -0.048 RESID 151 (H): CA 56.788 56.788 56.648 0.140 RESID 151 (H): CB 28.827 28.827 27.374 1.453 RESID 151 (H): H 7.483 7.483 7.791 -0.308 RESID 152 (V): N 120.499 120.499 121.410 -0.911 RESID 152 (V): HA 3.950 3.950 4.078 -0.128 RESID 152 (V): CA 62.110 62.110 64.070 -1.960 RESID 152 (V): CB 32.593 32.593 33.345 -0.752 RESID 152 (V): H 8.103 8.103 7.800 0.303 RESID 153 (E): N 123.580 123.580 119.542 4.038 RESID 153 (E): HA 4.162 4.162 4.439 -0.277 RESID 153 (E): CA 56.433 56.433 54.894 1.539 RESID 153 (E): CB 30.101 30.101 29.350 0.751 RESID 153 (E): H 8.446 8.446 8.410 0.036 RESID 154 (D): N 120.964 120.964 118.060 2.904 RESID 154 (D): HA 4.565 4.565 4.660 -0.095 RESID 154 (D): CA 54.106 54.106 53.824 0.282 RESID 154 (D): CB 40.836 40.836 42.297 -1.461 RESID 154 (D): H 8.325 8.325 8.006 0.319 RESID 155 (L): N 122.311 122.311 116.976 5.335 RESID 155 (L): HA 4.230 4.230 4.688 -0.458 RESID 155 (L): CA 55.340 55.340 56.264 -0.924 RESID 155 (L): CB 42.094 42.094 42.048 0.046 RESID 155 (L): H 8.210 8.210 8.280 -0.070 RESID 156 (E): N 120.023 120.023 119.687 0.336 RESID 156 (E): HA 4.218 4.218 4.314 -0.096 RESID 156 (E): CA 56.831 56.831 55.881 0.950 RESID 156 (E): CB 29.930 29.930 30.285 -0.355 RESID 156 (E): H 8.396 8.396 7.794 0.602 RESID 157 (G): N 109.371 109.371 111.048 -1.677 RESID 157 (G): CA 45.327 45.327 45.986 -0.659 RESID 157 (G): H 8.323 8.323 8.121 0.202 RESID 158 (G): N 108.074 108.074 109.048 -0.974 RESID 158 (G): CA 45.061 45.061 44.460 0.601 RESID 158 (G): H 8.226 8.226 8.097 0.129 RESID 159 (H): N 117.875 117.875 119.325 -1.450 RESID 159 (H): HA 4.551 4.551 4.931 -0.380 RESID 159 (H): CA 55.600 55.600 55.916 -0.316 RESID 159 (H): CB 29.800 29.800 32.158 -2.358 RESID 159 (H): H 8.210 8.210 8.349 -0.139 RESID 161 (H): N 125.094 125.094 116.427 8.667 RESID 161 (H): HA 4.585 4.585 4.254 0.331 RESID 161 (H): H 8.162 8.162 8.303 -0.141 N HA C CA CB H RESID 3 (D): -0.417 0.187 ----- -0.790 -0.846 0.069 RESID 4 (E): 3.523 0.207 ----- -0.959 -0.444 0.036 RESID 5 (L): 1.172 0.260 ----- -0.073 -0.793 0.183 RESID 6 (Y): 4.207 -0.477 ----- 1.087 0.100 0.096 RESID 7 (R): 0.457 -0.335 ----- 1.636 0.292 -0.127 RESID 8 (Q): -0.551 -0.175 ----- -0.012 0.610 0.864 RESID 9 (S): -3.066 -0.104 ----- 0.394 0.266 -0.151 RESID 10 (L): -2.950 0.004 ----- -0.626 -0.260 0.392 RESID 11 (E): 1.023 -0.057 ----- 0.185 -0.008 0.121 RESID 12 (I): -2.280 -0.405 ----- 0.313 1.599 -0.057 RESID 13 (I): -1.760 -0.149 ----- 0.565 0.218 0.333 RESID 14 (S): -1.951 -0.078 ----- 0.563 -0.730 0.748 RESID 15 (R): -1.475 0.074 ----- 0.149 -0.352 0.057 RESID 16 (Y): -1.953 0.041 ----- -0.342 0.288 0.294 RESID 17 (L): -0.989 -0.398 ----- 1.098 -1.152 0.208 RESID 18 (R): -2.360 -0.115 ----- 1.611 0.650 0.339 RESID 19 (E): 0.991 0.088 ----- -0.308 0.712 -0.118 RESID 20 (Q): 2.666 -0.396 ----- 0.615 0.368 0.356 RESID 21 (A): -3.718 -0.138 ----- -0.050 0.822 0.043 RESID 22 (T): -5.509 0.017 ----- -0.370 0.713 0.083 RESID 23 (G): 0.750 ----- ----- 0.262 ----- 0.261 RESID 24 (A): 1.552 -0.262 ----- -0.436 -0.842 -0.004 RESID 25 (K): 3.473 -0.905 ----- 1.358 -0.983 0.332 RESID 26 (D): 1.477 0.137 ----- -2.139 -0.319 0.246 RESID 27 (T): 1.460 -0.214 ----- -0.765 0.260 0.093 RESID 28 (K): 3.367 -0.347 ----- 2.014 -2.610 0.213 RESID 29 (P): ----- -0.057 ----- -0.209 0.187 ----- RESID 30 (M): -1.946 -0.119 ----- 0.068 -0.046 0.457 RESID 31 (G): 3.181 ----- ----- -0.310 ----- 0.759 RESID 32 (R): -2.083 0.235 ----- -1.478 0.392 -0.281 RESID 33 (S): 5.343 -0.153 ----- -0.455 -1.085 0.936 RESID 34 (G): -1.049 ----- ----- 0.461 ----- 0.141 RESID 35 (A): -4.000 0.274 ----- -0.214 -0.160 -0.011 RESID 36 (T): 1.486 -0.006 ----- 0.422 -0.369 0.385 RESID 37 (S): 1.156 -0.139 ----- 1.246 -0.637 0.536 RESID 38 (R): -2.805 -0.143 ----- 0.557 -0.461 0.813 RESID 39 (K): 0.197 0.177 ----- -0.506 0.711 -0.262 RESID 40 (A): 3.175 -0.042 ----- 0.571 0.304 1.461 RESID 41 (L): -0.259 0.057 ----- 0.048 -0.149 0.613 RESID 42 (E): 1.828 -0.080 ----- 0.206 0.095 -0.338 RESID 43 (T): -1.408 -0.321 ----- 0.592 -0.600 0.249 RESID 44 (L): 1.599 -0.164 ----- 0.152 -0.214 0.103 RESID 45 (R): -0.031 -0.311 ----- 1.028 0.797 0.421 RESID 46 (R): -3.866 0.110 ----- -0.719 0.002 -0.287 RESID 47 (V): 1.505 -0.049 ----- -1.072 0.771 0.314 RESID 48 (G): 1.522 ----- ----- -0.558 ----- 0.456 RESID 49 (D): -1.796 0.086 ----- -0.315 0.186 -0.769 RESID 50 (G): -1.145 ----- ----- -0.144 ----- -0.031 RESID 51 (V): -0.837 0.245 ----- 0.215 0.531 -0.207 RESID 52 (Q): 0.042 -0.139 ----- 0.806 1.099 -0.089 RESID 53 (R): -2.580 0.099 ----- -0.368 0.045 0.158 RESID 54 (N): -0.651 -0.135 ----- -1.078 -0.498 0.228 RESID 55 (H): -3.705 0.343 ----- -2.292 -1.631 -0.797 RESID 56 (E): 1.349 0.109 ----- 1.178 0.671 -1.301 RESID 57 (T): -0.234 -0.137 ----- 1.421 -0.598 0.017 RESID 58 (A): 3.021 -0.017 ----- 0.335 -0.529 0.629 RESID 59 (F): 0.477 0.346 ----- -2.369 -3.229 0.675 RESID 60 (Q): 1.294 0.075 ----- 0.196 0.211 0.233 RESID 61 (G): 0.033 ----- ----- 0.213 ----- -0.004 RESID 62 (M): 1.627 -0.371 ----- 0.797 0.645 0.313 RESID 63 (L): -1.878 0.120 ----- -0.560 1.114 -0.328 RESID 64 (R): -0.683 -0.030 ----- 0.108 -0.305 -0.491 RESID 65 (K): 0.983 -0.410 ----- 0.930 -0.361 -0.268 RESID 66 (L): -1.879 -0.124 ----- -0.398 0.363 0.103 RESID 67 (D): 2.617 -0.037 ----- -1.195 0.311 -0.307 RESID 68 (I): -1.245 -0.102 ----- 0.598 0.478 -0.332 RESID 69 (K): -1.337 0.082 ----- 0.448 0.638 1.005 RESID 70 (N): -0.204 -0.086 ----- -0.230 0.064 -0.282 RESID 71 (E): -1.300 0.088 ----- -0.821 -0.117 -0.069 RESID 72 (D): 3.068 0.064 ----- -0.440 -0.740 0.031 RESID 73 (D): 0.408 0.099 ----- -0.960 1.167 0.307 RESID 74 (V): -2.970 0.117 ----- -0.984 -0.429 0.213 RESID 75 (K): 0.767 0.113 ----- -0.361 -0.252 0.158 RESID 76 (S): -1.036 0.162 ----- -0.936 0.302 0.587 RESID 77 (L): 0.640 0.179 ----- -0.731 0.189 0.176 RESID 78 (S): 1.445 -0.097 ----- 0.912 -0.761 0.367 RESID 79 (R): -1.455 -0.064 ----- 0.534 0.285 0.068 RESID 80 (V): -4.039 0.249 ----- -2.190 0.598 0.137 RESID 81 (M): -0.207 0.004 ----- 0.854 1.325 0.313 RESID 82 (I): -2.368 0.056 ----- -1.653 0.588 0.134 RESID 83 (H): 1.285 0.028 ----- -1.292 0.366 0.030 RESID 84 (V): -2.339 -0.035 ----- -1.130 0.312 0.061 RESID 85 (F): -0.514 0.107 ----- 1.270 2.439 0.233 RESID 86 (S): -2.330 -0.003 ----- -0.845 0.015 -0.207 RESID 87 (D): 0.652 -0.232 ----- -0.122 -1.453 -0.166 RESID 88 (G): 1.583 ----- ----- 0.071 ----- -0.215 RESID 89 (V): 2.865 -0.179 ----- 1.037 0.333 0.428 RESID 90 (T): 6.419 -0.238 ----- 1.708 0.748 -0.020 RESID 91 (N): ----- -0.480 ----- -0.332 1.547 1.335 RESID 92 (W): -7.531 0.437 ----- -0.205 1.347 0.627 RESID 93 (G): -0.219 ----- ----- 0.471 ----- -0.184 RESID 94 (R): 1.536 -0.125 ----- -0.743 0.052 0.203 RESID 95 (I): -0.032 -0.398 ----- 1.653 0.434 -0.071 RESID 96 (V): -1.185 -0.001 ----- -0.307 -0.215 0.433 RESID 97 (T): 4.409 -0.232 ----- 1.546 -1.490 0.478 RESID 98 (L): -1.324 -0.284 ----- 0.591 -0.687 -0.148 RESID 99 (I): -0.022 -0.150 ----- 0.448 0.848 -0.076 RESID 100 (S): -0.285 0.030 ----- 1.107 -0.351 0.293 RESID 101 (F): 0.598 -0.535 ----- 0.645 -1.023 0.005 RESID 102 (G): -0.888 ----- ----- 1.146 ----- -0.231 RESID 103 (A): 0.356 -0.184 ----- 1.170 -0.048 0.245 RESID 104 (F): 0.486 -0.208 ----- 0.948 0.404 0.129 RESID 105 (V): 1.165 -0.172 ----- -0.146 -0.192 0.258 RESID 106 (A): 1.049 -0.126 ----- 0.068 -0.010 0.674 RESID 107 (K): -2.184 -0.082 ----- 0.674 -0.163 0.359 RESID 108 (H): 1.241 -0.033 ----- 0.386 0.251 -0.084 RESID 109 (L): -2.022 -0.187 ----- -0.973 -1.917 0.248 RESID 110 (K): -1.205 0.045 ----- -0.675 -0.002 -0.405 RESID 111 (T): 0.759 -0.011 ----- -0.003 -0.116 -0.010 RESID 112 (I): -3.680 0.039 ----- 0.888 -0.381 0.103 RESID 113 (N): 1.153 0.231 ----- 0.181 -0.046 -0.109 RESID 114 (Q): 1.010 0.404 ----- -0.651 1.446 0.200 RESID 115 (E): -1.571 -0.315 ----- -0.727 0.112 0.318 RESID 116 (S): 0.836 0.056 ----- -0.304 -0.596 -0.004 RESID 117 (S): -1.367 0.230 ----- -0.737 1.415 0.150 RESID 118 (I): 0.925 -0.140 ----- 0.708 -0.770 -0.063 RESID 119 (E): 0.044 0.054 ----- 0.393 -1.696 0.504 RESID 120 (P): ----- -0.110 ----- 0.204 -1.270 ----- RESID 121 (L): 0.938 -0.088 ----- 0.834 -0.701 -0.223 RESID 122 (A): 0.510 -0.140 ----- -0.072 -0.199 0.244 RESID 123 (E): 1.949 -0.013 ----- 0.331 -0.238 0.048 RESID 124 (S): 0.348 0.141 ----- -0.148 0.051 0.498 RESID 125 (I): -1.666 -0.087 ----- 0.072 0.857 -0.016 RESID 126 (T): 0.885 -0.487 ----- 1.508 -0.861 -0.095 RESID 127 (D): -2.155 -0.096 ----- 0.318 0.695 0.502 RESID 128 (V): -3.141 -0.163 ----- 0.326 -0.013 -0.198 RESID 129 (L): -0.833 -0.223 ----- 0.339 0.457 0.188 RESID 130 (V): -3.322 -0.086 ----- 0.007 -0.308 0.404 RESID 131 (R): -4.601 0.166 ----- 0.267 -0.079 0.399 RESID 132 (T): -1.924 0.078 ----- 0.878 0.218 -0.240 RESID 133 (K): -3.065 0.170 ----- -1.901 -0.834 -0.266 RESID 134 (R): -0.383 -0.166 ----- 0.564 0.199 -0.351 RESID 135 (D): -3.099 -0.075 ----- 1.103 0.512 -0.280 RESID 136 (W): 0.234 -0.469 ----- 3.125 -0.430 0.288 RESID 137 (L): -1.967 -0.411 ----- 0.226 1.346 0.022 RESID 138 (V): 0.517 -0.079 ----- 0.599 -0.236 1.115 RESID 139 (K): 1.323 -0.144 ----- 0.264 -0.344 -0.450 RESID 140 (Q): -0.534 -0.680 ----- 0.017 -1.927 -0.773 RESID 141 (R): -6.268 0.067 ----- 0.403 -2.490 0.015 RESID 142 (G): 0.927 ----- ----- -1.480 ----- 0.399 RESID 143 (W): 0.829 -0.081 ----- 0.435 -0.981 1.376 RESID 144 (D): -0.226 0.121 ----- -0.789 0.173 -0.466 RESID 145 (G): 2.311 ----- ----- 0.320 ----- -0.220 RESID 146 (F): 0.771 -1.348 ----- -0.588 -0.642 -0.606 RESID 147 (V): -1.883 -0.207 ----- -0.581 0.363 -0.435 RESID 148 (E): -0.670 -0.130 ----- 0.061 -0.138 0.132 RESID 149 (F): 0.467 -0.210 ----- 0.439 -0.144 0.230 RESID 150 (F): -0.601 -0.008 ----- -0.414 0.004 -0.675 RESID 151 (H): 0.922 -0.048 ----- 0.140 1.453 -0.308 RESID 152 (V): -0.911 -0.128 ----- -1.960 -0.752 0.303 RESID 153 (E): 4.038 -0.277 ----- 1.539 0.751 0.036 RESID 154 (D): 2.904 -0.095 ----- 0.282 -1.461 0.319 RESID 155 (L): 5.335 -0.458 ----- -0.924 0.046 -0.070 RESID 156 (E): 0.336 -0.096 ----- 0.950 -0.355 0.602 RESID 157 (G): -1.677 ----- ----- -0.659 ----- 0.202 RESID 158 (G): -0.974 ----- ----- 0.601 ----- 0.129 RESID 159 (H): -1.450 -0.380 ----- -0.316 -2.358 -0.139 RESID 161 (H): 8.667 0.331 ----- ----- ----- -0.141 DATA CS_STAT_INFO N RMS: 2.325 ppm Count: 155 Average Difference: 0.133 +/- 2.329 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 172 Average Difference: 0.041 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.890 ppm Count: 158 Average Difference: -0.070 +/- 0.890 ppm DATA CS_STAT_INFO CB RMS: 0.859 ppm Count: 145 Average Difference: 0.076 +/- 0.859 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 156 Average Difference: -0.120 +/- 0.403 ppm