For BMRB entry 19954: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (D): HA 4.315 4.315 4.775 -0.460 RESID 4 (D): CA 51.714 51.714 53.500 -1.786 RESID 5 (D): N 120.880 120.880 122.347 -1.467 RESID 5 (D): HA 4.454 4.454 4.344 0.110 RESID 5 (D): CA 52.575 52.575 55.057 -2.482 RESID 5 (D): CB 38.724 38.724 41.047 -2.323 RESID 5 (D): H 8.277 8.277 8.811 -0.534 RESID 6 (D): N 120.876 120.876 117.510 3.366 RESID 6 (D): HA 4.482 4.482 4.520 -0.038 RESID 6 (D): CA 52.962 52.962 54.803 -1.841 RESID 6 (D): CB 38.558 38.558 41.949 -3.391 RESID 6 (D): H 8.497 8.497 8.003 0.494 RESID 7 (F): N 122.789 122.789 120.833 1.956 RESID 7 (F): HA 4.109 4.109 4.266 -0.157 RESID 7 (F): CA 58.870 58.870 60.770 -1.900 RESID 7 (F): CB 36.667 36.667 39.201 -2.534 RESID 7 (F): H 8.337 8.337 8.567 -0.230 RESID 8 (Q): N 116.255 116.255 118.952 -2.697 RESID 8 (Q): HA 3.749 3.749 3.823 -0.074 RESID 8 (Q): CA 55.726 55.726 59.978 -4.252 RESID 8 (Q): CB 24.788 24.788 28.059 -3.272 RESID 8 (Q): H 8.488 8.488 8.751 -0.263 RESID 9 (N): N 118.242 118.242 118.310 -0.068 RESID 9 (N): HA 4.314 4.314 4.312 0.002 RESID 9 (N): CA 53.575 53.575 56.378 -2.803 RESID 9 (N): CB 36.253 36.253 38.452 -2.199 RESID 9 (N): H 7.801 7.801 7.686 0.116 RESID 10 (F): N 124.982 124.982 121.323 3.659 RESID 10 (F): HA 3.454 3.454 3.667 -0.213 RESID 10 (F): CA 58.994 58.994 61.261 -2.267 RESID 10 (F): CB 35.035 35.035 38.126 -3.091 RESID 10 (F): H 6.924 6.924 6.899 0.025 RESID 11 (V): N 118.513 118.513 118.926 -0.413 RESID 11 (V): HA 2.834 2.834 3.123 -0.289 RESID 11 (V): CA 64.231 64.231 66.433 -2.201 RESID 11 (V): CB 30.078 30.078 31.125 -1.047 RESID 11 (V): H 7.448 7.448 7.714 -0.266 RESID 12 (A): N 119.214 119.214 121.021 -1.807 RESID 12 (A): HA 3.884 3.884 3.821 0.063 RESID 12 (A): CA 52.426 52.426 55.643 -3.217 RESID 12 (A): CB 15.649 15.649 17.863 -2.213 RESID 12 (A): H 8.028 8.028 8.453 -0.425 RESID 13 (T): N 116.435 116.435 115.864 0.571 RESID 13 (T): HA 3.624 3.624 3.848 -0.224 RESID 13 (T): CA 64.041 64.041 66.132 -2.091 RESID 13 (T): CB 65.118 65.118 68.238 -3.120 RESID 13 (T): H 7.638 7.638 7.809 -0.171 RESID 14 (L): N 126.284 126.284 121.825 4.459 RESID 14 (L): HA 3.630 3.630 3.585 0.045 RESID 14 (L): CA 55.487 55.487 57.970 -2.483 RESID 14 (L): CB 38.852 38.852 41.370 -2.518 RESID 14 (L): H 7.975 7.975 7.475 0.500 RESID 15 (E): N 116.145 116.145 118.245 -2.100 RESID 15 (E): HA 3.817 3.817 3.900 -0.083 RESID 15 (E): CA 56.394 56.394 59.721 -3.327 RESID 15 (E): CB 26.908 26.908 29.033 -2.125 RESID 15 (E): H 8.503 8.503 8.534 -0.031 RESID 16 (S): N 114.452 114.452 114.547 -0.095 RESID 16 (S): HA 4.196 4.196 4.218 -0.022 RESID 16 (S): CA 58.515 58.515 61.182 -2.667 RESID 16 (S): CB 60.155 60.155 62.861 -2.706 RESID 16 (S): H 7.643 7.643 8.022 -0.379 RESID 17 (F): N 124.020 124.020 121.855 2.165 RESID 17 (F): HA 3.824 3.824 4.127 -0.303 RESID 17 (F): CA 59.335 59.335 60.783 -1.448 RESID 17 (F): CB 36.854 36.854 38.846 -1.992 RESID 17 (F): H 8.082 8.082 7.948 0.134 RESID 18 (K): N 116.570 116.570 118.083 -1.513 RESID 18 (K): HA 3.947 3.947 4.008 -0.061 RESID 18 (K): CA 56.855 56.855 59.026 -2.171 RESID 18 (K): CB 29.452 29.452 31.883 -2.431 RESID 18 (K): H 7.849 7.849 7.851 -0.002 RESID 19 (D): N 116.332 116.332 119.366 -3.034 RESID 19 (D): HA 4.539 4.539 4.486 0.053 RESID 19 (D): CA 52.157 52.157 55.896 -3.739 RESID 19 (D): CB 38.703 38.703 41.364 -2.661 RESID 19 (D): H 7.276 7.276 7.691 -0.415 RESID 20 (L): N 119.769 119.769 118.758 1.011 RESID 20 (L): HA 4.399 4.399 4.283 0.116 RESID 20 (L): CA 50.999 50.999 54.852 -3.853 RESID 20 (L): H 7.226 7.226 7.438 -0.212 RESID 21 (K): N 126.041 126.041 120.047 5.994 RESID 21 (K): HA 4.063 4.063 4.480 -0.417 RESID 21 (K): CA 56.849 56.849 55.303 1.546 RESID 21 (K): CB 31.634 31.634 30.238 1.395 RESID 21 (K): H 9.203 9.203 8.423 0.780 RESID 22 (S): N 109.885 109.885 114.747 -4.862 RESID 22 (S): HA 4.322 4.322 4.126 0.196 RESID 22 (S): CA 55.254 55.254 58.896 -3.642 RESID 22 (S): CB 62.254 62.254 62.672 -0.418 RESID 22 (S): H 8.607 8.607 8.212 0.395 RESID 23 (G): N 106.286 106.286 108.711 -2.425 RESID 23 (G): CA 43.980 43.980 44.991 -1.011 RESID 23 (G): H 6.619 6.619 8.425 -1.806 RESID 24 (I): N 118.883 118.883 118.962 -0.079 RESID 24 (I): HA 3.984 3.984 2.888 1.096 RESID 24 (I): CA 59.167 59.167 60.996 -1.829 RESID 24 (I): CB 39.646 39.646 37.115 2.531 RESID 24 (I): H 7.929 7.929 7.893 0.036 RESID 25 (S): N 117.952 117.952 118.336 -0.384 RESID 25 (S): HA 5.093 5.093 4.619 0.474 RESID 25 (S): CA 52.534 52.534 57.720 -5.186 RESID 25 (S): CB 61.938 61.938 64.407 -2.469 RESID 25 (S): H 5.660 5.660 8.150 -2.490 RESID 26 (G): N 120.266 120.266 114.013 6.253 RESID 26 (G): CA 45.487 45.487 47.316 -1.829 RESID 26 (G): H 8.596 8.596 9.092 -0.496 RESID 27 (S): N 120.500 120.500 117.030 3.470 RESID 27 (S): HA 4.410 4.410 4.162 0.248 RESID 27 (S): CA 58.793 58.793 61.750 -2.957 RESID 27 (S): CB 62.224 62.224 62.936 -0.712 RESID 27 (S): H 9.846 9.846 8.285 1.561 RESID 28 (R): N 123.779 123.779 120.279 3.500 RESID 28 (R): HA 3.885 3.885 3.930 -0.045 RESID 28 (R): CA 56.840 56.840 59.063 -2.223 RESID 28 (R): CB 28.114 28.114 29.446 -1.332 RESID 28 (R): H 8.034 8.034 7.564 0.470 RESID 29 (I): N 120.700 120.700 119.851 0.849 RESID 29 (I): HA 3.472 3.472 3.285 0.187 RESID 29 (I): CA 64.629 64.629 64.998 -0.369 RESID 29 (I): CB 35.668 35.668 37.255 -1.587 RESID 29 (I): H 8.374 8.374 7.264 1.110 RESID 30 (K): N 124.209 124.209 120.371 3.838 RESID 30 (K): HA 4.028 4.028 3.854 0.174 RESID 30 (K): CA 57.401 57.401 60.102 -2.701 RESID 30 (K): CB 29.280 29.280 32.214 -2.934 RESID 30 (K): H 8.231 8.231 8.011 0.220 RESID 31 (K): N 120.422 120.422 118.906 1.516 RESID 31 (K): HA 4.038 4.038 4.049 -0.011 RESID 31 (K): CA 57.618 57.618 58.935 -1.317 RESID 31 (K): CB 30.169 30.169 31.993 -1.824 RESID 31 (K): H 7.449 7.449 7.753 -0.304 RESID 32 (L): N 118.348 118.348 118.890 -0.542 RESID 32 (L): HA 4.061 4.061 4.142 -0.081 RESID 32 (L): CA 55.410 55.410 58.597 -3.187 RESID 32 (L): CB 39.782 39.782 41.424 -1.642 RESID 32 (L): H 8.186 8.186 7.963 0.223 RESID 33 (T): N 116.500 116.500 115.842 0.658 RESID 33 (T): HA 3.662 3.662 3.941 -0.279 RESID 33 (T): CA 64.726 64.726 67.615 -2.889 RESID 33 (T): CB 66.097 66.097 68.468 -2.371 RESID 33 (T): H 8.066 8.066 8.356 -0.290 RESID 34 (T): N 119.029 119.029 117.725 1.304 RESID 34 (T): HA 3.759 3.759 3.926 -0.167 RESID 34 (T): CA 64.291 64.291 66.512 -2.221 RESID 34 (T): CB 66.733 66.733 69.020 -2.287 RESID 34 (T): H 8.685 8.685 8.110 0.575 RESID 35 (Y): N 120.298 120.298 122.068 -1.770 RESID 35 (Y): HA 4.202 4.202 4.164 0.038 RESID 35 (Y): CA 60.154 60.154 61.667 -1.514 RESID 35 (Y): CB 36.010 36.010 38.290 -2.280 RESID 35 (Y): H 7.663 7.663 8.191 -0.528 RESID 36 (A): N 121.480 121.480 122.198 -0.718 RESID 36 (A): HA 3.912 3.912 3.918 -0.007 RESID 36 (A): CA 53.136 53.136 55.037 -1.901 RESID 36 (A): CB 14.873 14.873 18.386 -3.513 RESID 36 (A): H 8.543 8.543 8.549 -0.006 RESID 37 (L): N 120.767 120.767 119.061 1.706 RESID 37 (L): HA 4.103 4.103 3.956 0.147 RESID 37 (L): CA 54.840 54.840 58.511 -3.671 RESID 37 (L): CB 40.182 40.182 42.017 -1.835 RESID 37 (L): H 8.351 8.351 8.192 0.159 RESID 38 (D): N 119.008 119.008 116.990 2.018 RESID 38 (D): HA 4.456 4.456 4.257 0.199 RESID 38 (D): CA 52.140 52.140 55.745 -3.605 RESID 38 (D): CB 38.899 38.899 41.069 -2.170 RESID 38 (D): H 7.557 7.557 8.043 -0.486 RESID 39 (H): N 118.142 118.142 117.211 0.931 RESID 39 (H): HA 4.625 4.625 4.629 -0.004 RESID 39 (H): CA 52.146 52.146 55.088 -2.942 RESID 39 (H): CB 25.506 25.506 29.921 -4.415 RESID 39 (H): H 7.094 7.094 7.505 -0.411 RESID 40 (I): N 121.885 121.885 122.429 -0.544 RESID 40 (I): HA 3.426 3.426 3.847 -0.421 RESID 40 (I): CA 62.593 62.593 61.121 1.472 RESID 40 (I): CB 36.173 36.173 37.392 -1.219 RESID 40 (I): H 7.630 7.630 8.187 -0.557 RESID 41 (D): N 114.814 114.814 118.003 -3.189 RESID 41 (D): HA 4.186 4.186 4.561 -0.374 RESID 41 (D): CA 54.016 54.016 54.296 -0.280 RESID 41 (D): CB 36.836 36.836 40.450 -3.614 RESID 41 (D): H 8.433 8.433 8.471 -0.038 RESID 42 (I): N 113.793 113.793 112.340 1.453 RESID 42 (I): HA 4.712 4.712 4.555 0.157 RESID 42 (I): CA 58.241 58.241 60.361 -2.120 RESID 42 (I): CB 34.896 34.896 38.261 -3.365 RESID 42 (I): H 7.447 7.447 7.243 0.204 RESID 43 (E): N 120.845 120.845 122.796 -1.951 RESID 43 (E): HA 4.046 4.046 4.104 -0.058 RESID 43 (E): CA 56.768 56.768 59.598 -2.830 RESID 43 (E): CB 24.017 24.017 28.822 -4.805 RESID 43 (E): H 8.195 8.195 8.004 0.191 RESID 44 (S): N 113.781 113.781 116.322 -2.541 RESID 44 (S): HA 3.944 3.944 4.105 -0.161 RESID 44 (S): CA 59.590 59.590 62.154 -2.563 RESID 44 (S): CB 59.878 59.878 62.883 -3.005 RESID 44 (S): H 8.728 8.728 8.501 0.227 RESID 45 (K): N 121.258 121.258 120.131 1.127 RESID 45 (K): HA 4.079 4.079 4.014 0.065 RESID 45 (K): CA 56.190 56.190 58.916 -2.727 RESID 45 (K): CB 30.477 30.477 31.490 -1.013 RESID 45 (K): H 7.329 7.329 8.336 -1.007 RESID 46 (I): N 121.022 121.022 121.579 -0.557 RESID 46 (I): HA 3.363 3.363 3.698 -0.335 RESID 46 (I): CA 63.257 63.257 65.017 -1.760 RESID 46 (I): CB 36.892 36.892 37.642 -0.750 RESID 46 (I): H 7.360 7.360 7.838 -0.478 RESID 47 (I): N 118.543 118.543 119.292 -0.749 RESID 47 (I): HA 3.739 3.739 3.627 0.112 RESID 47 (I): CA 58.657 58.657 64.145 -5.488 RESID 47 (I): CB 32.128 32.128 36.477 -4.349 RESID 47 (I): H 9.378 9.378 8.134 1.244 RESID 48 (S): N 113.001 113.001 115.599 -2.598 RESID 48 (S): HA 4.016 4.016 4.136 -0.120 RESID 48 (S): CA 59.574 59.574 62.373 -2.799 RESID 48 (S): CB 60.341 60.341 63.124 -2.783 RESID 48 (S): H 7.382 7.382 8.563 -1.181 RESID 49 (L): N 120.059 120.059 123.124 -3.065 RESID 49 (L): HA 4.170 4.170 4.170 -0.000 RESID 49 (L): CA 55.666 55.666 58.466 -2.800 RESID 49 (L): CB 39.750 39.750 42.081 -2.331 RESID 49 (L): H 7.477 7.477 8.297 -0.820 RESID 50 (I): N 115.429 115.429 117.608 -2.179 RESID 50 (I): HA 4.093 4.093 3.625 0.468 RESID 50 (I): CA 62.804 62.804 64.823 -2.019 RESID 50 (I): H 8.081 8.081 7.866 0.215 RESID 51 (I): N 125.106 125.106 121.609 3.497 RESID 51 (I): HA 3.455 3.455 3.556 -0.101 RESID 51 (I): CA 64.148 64.148 65.964 -1.816 RESID 51 (I): CB 35.719 35.719 37.597 -1.878 RESID 51 (I): H 8.194 8.194 8.125 0.069 RESID 52 (D): N 119.519 119.519 119.658 -0.139 RESID 52 (D): HA 4.244 4.244 4.352 -0.108 RESID 52 (D): CA 54.984 54.984 57.932 -2.948 RESID 52 (D): CB 37.865 37.865 40.798 -2.933 RESID 52 (D): H 7.850 7.850 8.406 -0.556 RESID 53 (Y): N 118.402 118.402 120.083 -1.681 RESID 53 (Y): HA 3.892 3.892 4.246 -0.354 RESID 53 (Y): CA 59.745 59.745 61.330 -1.585 RESID 53 (Y): CB 35.864 35.864 38.551 -2.687 RESID 53 (Y): H 8.260 8.260 8.714 -0.454 RESID 54 (S): N 111.626 111.626 115.662 -4.036 RESID 54 (S): HA 4.058 4.058 4.343 -0.285 RESID 54 (S): CA 58.733 58.733 61.327 -2.594 RESID 54 (S): CB 62.430 62.430 63.465 -1.035 RESID 54 (S): H 7.316 7.316 8.098 -0.782 RESID 55 (R): N 114.937 114.937 120.233 -5.296 RESID 55 (R): HA 4.172 4.172 4.081 0.091 RESID 55 (R): CA 56.273 56.273 57.863 -1.590 RESID 55 (R): CB 28.250 28.250 29.384 -1.135 RESID 55 (R): H 7.901 7.901 7.793 0.108 RESID 56 (L): N 116.307 116.307 119.344 -3.037 RESID 56 (L): HA 4.203 4.203 3.983 0.220 RESID 56 (L): CA 52.800 52.800 57.060 -4.260 RESID 56 (L): CB 40.868 40.868 42.014 -1.146 RESID 56 (L): H 7.802 7.802 7.950 -0.148 RESID 57 (C): N 119.062 119.062 115.513 3.549 RESID 57 (C): HA 4.240 4.240 4.424 -0.184 RESID 57 (C): CA 53.750 53.750 57.270 -3.519 RESID 57 (C): CB 22.076 22.076 26.841 -4.765 RESID 57 (C): H 7.717 7.717 7.396 0.321 RESID 58 (P): HA 4.345 4.345 4.426 -0.081 RESID 58 (P): CA 60.482 60.482 62.490 -2.008 RESID 58 (P): CB 30.160 30.160 32.490 -2.330 RESID 59 (D): N 123.671 123.671 119.079 4.592 RESID 59 (D): HA 3.917 3.917 4.093 -0.175 RESID 59 (D): CA 55.814 55.814 58.125 -2.311 RESID 59 (D): CB 36.924 36.924 40.153 -3.229 RESID 59 (D): H 8.696 8.696 8.888 -0.192 RESID 60 (S): N 110.600 110.600 114.458 -3.858 RESID 60 (S): HA 4.103 4.103 4.020 0.083 RESID 60 (S): CA 57.379 57.379 62.185 -4.806 RESID 60 (S): CB 61.562 61.562 63.155 -1.593 RESID 60 (S): H 8.119 8.119 8.470 -0.351 RESID 61 (H): N 122.391 122.391 120.530 1.861 RESID 61 (H): HA 4.633 4.633 4.467 0.166 RESID 61 (H): CA 54.714 54.714 58.833 -4.119 RESID 61 (H): CB 29.942 29.942 29.652 0.290 RESID 61 (H): H 8.123 8.123 8.098 0.025 RESID 62 (K): N 121.665 121.665 120.157 1.508 RESID 62 (K): HA 3.695 3.695 4.029 -0.334 RESID 62 (K): CA 55.760 55.760 59.686 -3.926 RESID 62 (K): CB 30.296 30.296 32.158 -1.862 RESID 62 (K): H 7.512 7.512 8.257 -0.745 RESID 63 (L): N 117.792 117.792 120.118 -2.326 RESID 63 (L): HA 3.458 3.458 3.862 -0.404 RESID 63 (L): CA 56.625 56.625 57.636 -1.011 RESID 63 (L): CB 38.049 38.049 41.445 -3.396 RESID 63 (L): H 8.136 8.136 8.522 -0.386 RESID 64 (G): N 105.340 105.340 106.458 -1.118 RESID 64 (G): CA 45.547 45.547 47.679 -2.132 RESID 64 (G): H 8.616 8.616 7.965 0.651 RESID 65 (S): N 117.745 117.745 117.936 -0.191 RESID 65 (S): HA 4.265 4.265 4.128 0.137 RESID 65 (S): CA 58.998 58.998 61.774 -2.776 RESID 65 (S): CB 67.350 67.350 63.059 4.291 RESID 65 (S): H 7.894 7.894 8.592 -0.698 RESID 66 (L): N 124.161 124.161 122.240 1.921 RESID 66 (L): HA 4.301 4.301 3.915 0.386 RESID 66 (L): CA 54.055 54.055 58.369 -4.314 RESID 66 (L): CB 38.107 38.107 41.789 -3.682 RESID 66 (L): H 7.407 7.407 8.117 -0.710 RESID 67 (Y): N 121.466 121.466 117.562 3.904 RESID 67 (Y): HA 4.544 4.544 4.195 0.349 RESID 67 (Y): CA 53.439 53.439 61.208 -7.769 RESID 67 (Y): CB 34.181 34.181 37.598 -3.417 RESID 67 (Y): H 8.001 8.001 7.662 0.339 RESID 68 (I): N 121.357 121.357 120.338 1.019 RESID 68 (I): HA 3.235 3.235 3.541 -0.306 RESID 68 (I): CA 64.382 64.382 66.082 -1.700 RESID 68 (I): CB 36.080 36.080 37.824 -1.744 RESID 68 (I): H 7.811 7.811 7.694 0.117 RESID 69 (I): N 117.955 117.955 119.571 -1.616 RESID 69 (I): HA 3.349 3.349 3.532 -0.183 RESID 69 (I): CA 63.413 63.413 65.938 -2.525 RESID 69 (I): CB 35.919 35.919 37.532 -1.613 RESID 69 (I): H 6.886 6.886 8.450 -1.564 RESID 70 (D): N 118.932 118.932 120.366 -1.434 RESID 70 (D): HA 4.396 4.396 4.519 -0.123 RESID 70 (D): CA 56.035 56.035 58.282 -2.247 RESID 70 (D): CB 41.589 41.589 41.182 0.407 RESID 70 (D): H 9.100 9.100 8.376 0.724 RESID 71 (S): N 110.354 110.354 115.854 -5.500 RESID 71 (S): HA 4.104 4.104 4.232 -0.128 RESID 71 (S): CA 58.746 58.746 62.107 -3.361 RESID 71 (S): CB 61.136 61.136 63.160 -2.024 RESID 71 (S): H 7.938 7.938 7.776 0.162 RESID 72 (I): N 117.565 117.565 120.882 -3.317 RESID 72 (I): HA 3.265 3.265 3.560 -0.295 RESID 72 (I): CA 63.649 63.649 64.999 -1.350 RESID 72 (I): CB 35.764 35.764 37.488 -1.724 RESID 72 (I): H 7.912 7.912 7.865 0.047 RESID 73 (G): N 107.350 107.350 107.662 -0.312 RESID 73 (G): CA 44.747 44.747 47.145 -2.398 RESID 73 (G): H 8.847 8.847 8.638 0.209 RESID 74 (R): N 118.068 118.068 122.347 -4.279 RESID 74 (R): HA 3.950 3.950 3.850 0.100 RESID 74 (R): CA 59.172 59.172 59.726 -0.554 RESID 74 (R): CB 27.672 27.672 30.112 -2.440 RESID 74 (R): H 8.705 8.705 8.172 0.533 RESID 75 (A): N 123.817 123.817 121.974 1.843 RESID 75 (A): HA 4.216 4.216 4.115 0.101 RESID 75 (A): CA 52.862 52.862 55.098 -2.236 RESID 75 (A): CB 15.401 15.401 18.197 -2.796 RESID 75 (A): H 7.673 7.673 7.867 -0.194 RESID 76 (Y): N 119.918 119.918 119.429 0.489 RESID 76 (Y): HA 4.537 4.537 4.231 0.306 RESID 76 (Y): CA 55.093 55.093 60.059 -4.966 RESID 76 (Y): CB 33.803 33.803 37.582 -3.779 RESID 76 (Y): H 8.659 8.659 8.559 0.100 RESID 77 (L): N 123.387 123.387 120.192 3.195 RESID 77 (L): HA 3.814 3.814 3.757 0.057 RESID 77 (L): CA 55.175 55.175 58.987 -3.812 RESID 77 (L): CB 39.874 39.874 41.607 -1.733 RESID 77 (L): H 8.756 8.756 8.670 0.086 RESID 78 (D): N 120.181 120.181 118.387 1.794 RESID 78 (D): HA 4.295 4.295 4.250 0.045 RESID 78 (D): CA 54.803 54.803 57.633 -2.830 RESID 78 (D): CB 37.823 37.823 40.454 -2.631 RESID 78 (D): H 7.891 7.891 8.073 -0.182 RESID 79 (E): N 120.503 120.503 118.897 1.606 RESID 79 (E): HA 4.018 4.018 3.946 0.072 RESID 79 (E): CA 56.474 56.474 59.276 -2.802 RESID 79 (E): CB 27.204 27.204 29.381 -2.177 RESID 79 (E): H 7.502 7.502 8.198 -0.696 RESID 80 (T): N 111.013 111.013 114.254 -3.241 RESID 80 (T): HA 4.151 4.151 3.955 0.196 RESID 80 (T): CA 61.984 61.984 65.324 -3.340 RESID 80 (T): CB 67.420 67.420 68.740 -1.321 RESID 80 (T): H 7.883 7.883 7.884 -0.001 RESID 81 (R): N 120.172 120.172 121.114 -0.942 RESID 81 (R): HA 4.079 4.079 4.011 0.068 RESID 81 (R): CA 55.137 55.137 58.353 -3.216 RESID 81 (R): H 7.471 7.471 8.263 -0.792 RESID 82 (S): N 113.571 113.571 114.579 -1.008 RESID 82 (S): HA 4.329 4.329 4.189 0.140 RESID 82 (S): CA 56.193 56.193 60.583 -4.389 RESID 82 (S): CB 72.312 72.312 63.138 9.174 RESID 82 (S): H 7.744 7.744 8.107 -0.363 RESID 83 (N): N 119.990 119.990 117.831 2.159 RESID 83 (N): HA 4.742 4.742 4.941 -0.199 RESID 83 (N): CA 50.163 50.163 53.878 -3.715 RESID 83 (N): H 7.792 7.792 7.791 0.001 RESID 84 (S): N 116.799 116.799 114.693 2.106 RESID 84 (S): HA 4.291 4.291 4.546 -0.255 RESID 84 (S): CA 56.325 56.325 58.204 -1.879 RESID 84 (S): H 8.352 8.352 8.350 0.002 RESID 85 (N): N 120.087 120.087 122.465 -2.378 RESID 85 (N): HA 4.667 4.667 4.820 -0.153 RESID 85 (N): CA 50.808 50.808 52.598 -1.790 RESID 85 (N): H 8.362 8.362 8.383 -0.021 RESID 86 (S): N 116.068 116.068 119.755 -3.687 RESID 86 (S): HA 4.362 4.362 4.676 -0.314 RESID 86 (S): CA 55.853 55.853 57.480 -1.627 RESID 86 (S): H 8.102 8.102 8.054 0.048 RESID 87 (S): N 117.615 117.615 117.338 0.277 RESID 87 (S): HA 4.302 4.302 4.538 -0.236 RESID 87 (S): CA 55.608 55.608 57.957 -2.349 RESID 87 (S): H 8.269 8.269 8.154 0.115 RESID 88 (S): N 122.455 122.455 116.256 6.199 RESID 88 (S): CA 53.710 53.710 58.759 -5.049 RESID 88 (S): H 8.377 8.377 8.296 0.081 RESID 89 (N): N 115.430 115.430 119.007 -3.577 RESID 89 (N): CA 58.900 58.900 53.259 5.641 RESID 89 (N): H 8.141 8.141 8.088 0.053 RESID 90 (K): N 128.071 128.071 118.074 9.997 RESID 90 (K): CA 55.381 55.381 56.300 -0.918 RESID 90 (K): H 7.961 7.961 8.532 -0.571 RESID 91 (P): HA 3.405 3.405 4.696 -1.291 RESID 91 (P): CA 60.621 60.621 62.754 -2.133 RESID 91 (P): CB 28.693 28.693 32.594 -3.901 RESID 92 (G): N 112.403 112.403 103.922 8.481 RESID 92 (G): CA 43.305 43.305 45.877 -2.572 RESID 92 (G): H 10.139 10.139 8.462 1.677 RESID 93 (T): N 106.254 106.254 111.241 -4.987 RESID 93 (T): HA 4.527 4.527 4.985 -0.458 RESID 93 (T): CA 56.663 56.663 60.584 -3.921 RESID 93 (T): CB 70.927 70.927 70.179 0.748 RESID 93 (T): H 7.180 7.180 7.465 -0.285 RESID 94 (C): N 121.465 121.465 120.545 0.920 RESID 94 (C): HA 3.450 3.450 3.714 -0.264 RESID 94 (C): CA 60.867 60.867 64.164 -3.297 RESID 94 (C): CB 25.246 25.246 27.307 -2.061 RESID 94 (C): H 8.777 8.777 8.676 0.101 RESID 95 (A): N 119.619 119.619 121.406 -1.787 RESID 95 (A): HA 3.842 3.842 3.778 0.064 RESID 95 (A): CA 52.745 52.745 55.398 -2.653 RESID 95 (A): CB 15.704 15.704 17.947 -2.243 RESID 95 (A): H 8.392 8.392 8.384 0.008 RESID 96 (H): N 118.081 118.081 117.666 0.415 RESID 96 (H): HA 4.206 4.206 4.228 -0.022 RESID 96 (H): CA 57.691 57.691 59.206 -1.515 RESID 96 (H): CB 27.084 27.084 29.459 -2.375 RESID 96 (H): H 7.631 7.631 8.308 -0.677 RESID 97 (A): N 123.652 123.652 123.099 0.553 RESID 97 (A): HA 3.941 3.941 4.340 -0.399 RESID 97 (A): CA 53.158 53.158 55.342 -2.184 RESID 97 (A): CB 17.664 17.664 18.631 -0.967 RESID 97 (A): H 7.347 7.347 8.457 -1.110 RESID 98 (I): N 115.278 115.278 118.692 -3.414 RESID 98 (I): HA 3.524 3.524 3.419 0.105 RESID 98 (I): CA 62.983 62.983 65.927 -2.944 RESID 98 (I): CB 35.667 35.667 37.270 -1.603 RESID 98 (I): H 7.916 7.916 8.188 -0.272 RESID 99 (N): N 120.684 120.684 118.173 2.511 RESID 99 (N): HA 4.404 4.404 4.399 0.005 RESID 99 (N): CA 54.139 54.139 56.838 -2.699 RESID 99 (N): CB 36.245 36.245 38.447 -2.202 RESID 99 (N): H 7.978 7.978 8.107 -0.129 RESID 100 (T): N 117.791 117.791 117.538 0.253 RESID 100 (T): HA 3.630 3.630 4.015 -0.385 RESID 100 (T): CA 63.899 63.899 66.313 -2.414 RESID 100 (T): CB 66.038 66.038 68.986 -2.948 RESID 100 (T): H 8.295 8.295 8.313 -0.018 RESID 101 (L): HA 3.718 3.718 3.940 -0.222 RESID 101 (L): CA 54.425 54.425 58.249 -3.824 RESID 101 (L): CB 41.188 41.188 41.857 -0.669 RESID 101 (L): H 7.825 7.825 8.322 -0.497 RESID 102 (G): N 105.767 105.767 104.011 1.756 RESID 102 (G): CA 45.341 45.341 46.875 -1.534 RESID 102 (G): H 8.591 8.591 8.497 0.094 RESID 103 (E): N 116.366 116.366 119.197 -2.831 RESID 103 (E): HA 4.067 4.067 4.444 -0.377 RESID 103 (E): CA 55.446 55.446 57.429 -1.983 RESID 103 (E): CB 27.377 27.377 30.364 -2.987 RESID 103 (E): H 7.471 7.471 7.892 -0.421 RESID 104 (V): N 108.377 108.377 112.706 -4.329 RESID 104 (V): HA 4.756 4.756 4.502 0.254 RESID 104 (V): CA 57.855 57.855 61.406 -3.551 RESID 104 (V): CB 30.878 30.878 33.561 -2.683 RESID 104 (V): H 7.016 7.016 7.880 -0.864 RESID 105 (I): N 123.784 123.784 123.412 0.372 RESID 105 (I): HA 3.754 3.754 3.537 0.217 RESID 105 (I): CA 58.400 58.400 64.647 -6.247 RESID 105 (I): CB 35.411 35.411 37.573 -2.162 RESID 105 (I): H 7.197 7.197 8.621 -1.424 RESID 106 (Q): N 121.117 121.117 118.716 2.401 RESID 106 (Q): HA 3.655 3.655 3.801 -0.146 RESID 106 (Q): CA 58.334 58.334 59.216 -0.882 RESID 106 (Q): CB 26.892 26.892 27.237 -0.345 RESID 106 (Q): H 8.549 8.549 8.560 -0.011 RESID 107 (E): N 122.716 122.716 121.549 1.167 RESID 107 (E): HA 3.837 3.837 4.075 -0.238 RESID 107 (E): CA 56.588 56.588 58.633 -2.045 RESID 107 (E): CB 26.534 26.534 28.895 -2.361 RESID 107 (E): H 7.762 7.762 8.072 -0.310 RESID 108 (L): N 116.615 116.615 121.251 -4.636 RESID 108 (L): HA 3.979 3.979 3.956 0.023 RESID 108 (L): CA 54.794 54.794 57.929 -3.135 RESID 108 (L): CB 38.497 38.497 41.608 -3.111 RESID 108 (L): H 8.016 8.016 7.768 0.248 RESID 109 (L): N 118.708 118.708 119.198 -0.490 RESID 109 (L): HA 3.840 3.840 3.757 0.083 RESID 109 (L): CA 55.726 55.726 58.871 -3.145 RESID 109 (L): CB 41.322 41.322 41.626 -0.304 RESID 109 (L): H 8.801 8.801 8.505 0.296 RESID 110 (S): N 114.083 114.083 114.257 -0.174 RESID 110 (S): HA 3.848 3.848 3.887 -0.039 RESID 110 (S): CA 60.127 60.127 61.604 -1.477 RESID 110 (S): CB 60.300 60.300 62.482 -2.182 RESID 110 (S): H 8.161 8.161 8.017 0.144 RESID 111 (D): N 120.151 120.151 123.046 -2.895 RESID 111 (D): HA 4.342 4.342 4.253 0.089 RESID 111 (D): CA 54.767 54.767 56.947 -2.180 RESID 111 (D): CB 39.744 39.744 40.249 -0.505 RESID 111 (D): H 7.614 7.614 8.010 -0.396 RESID 112 (A): N 116.927 116.927 122.598 -5.671 RESID 112 (A): HA 3.589 3.589 3.952 -0.363 RESID 112 (A): CA 52.723 52.723 55.281 -2.558 RESID 112 (A): CB 17.647 17.647 18.593 -0.946 RESID 112 (A): H 7.662 7.662 8.228 -0.566 RESID 113 (I): N 119.039 119.039 117.813 1.226 RESID 113 (I): HA 3.227 3.227 3.612 -0.385 RESID 113 (I): CA 63.680 63.680 64.644 -0.964 RESID 113 (I): CB 36.159 36.159 37.912 -1.753 RESID 113 (I): H 8.681 8.681 8.208 0.473 RESID 114 (A): N 120.055 120.055 121.787 -1.732 RESID 114 (A): HA 3.907 3.907 3.993 -0.086 RESID 114 (A): CA 52.588 52.588 54.626 -2.038 RESID 114 (A): CB 16.131 16.131 18.936 -2.805 RESID 114 (A): H 7.716 7.716 8.204 -0.488 RESID 115 (K): N 113.845 113.845 117.909 -4.064 RESID 115 (K): HA 4.083 4.083 4.003 0.080 RESID 115 (K): CA 53.955 53.955 58.226 -4.271 RESID 115 (K): CB 31.633 31.633 32.484 -0.851 RESID 115 (K): H 7.248 7.248 8.349 -1.101 RESID 116 (S): N 115.794 115.794 112.596 3.198 RESID 116 (S): HA 4.503 4.503 4.528 -0.025 RESID 116 (S): CA 57.848 57.848 58.984 -1.136 RESID 116 (S): CB 63.380 63.380 64.666 -1.286 RESID 116 (S): H 7.124 7.124 7.782 -0.658 RESID 117 (N): N 119.747 119.747 119.682 0.065 RESID 117 (N): HA 4.522 4.522 4.854 -0.332 RESID 117 (N): CA 49.342 49.342 51.970 -2.628 RESID 117 (N): CB 35.282 35.282 39.397 -4.114 RESID 117 (N): H 8.457 8.457 8.304 0.153 RESID 118 (Q): N 117.591 117.591 119.678 -2.087 RESID 118 (Q): HA 3.777 3.777 3.865 -0.088 RESID 118 (Q): CA 57.184 57.184 60.441 -3.257 RESID 118 (Q): CB 31.541 31.541 28.394 3.147 RESID 118 (Q): H 8.418 8.418 8.867 -0.449 RESID 119 (D): N 119.281 119.281 117.517 1.764 RESID 119 (D): HA 4.290 4.290 4.405 -0.115 RESID 119 (D): CA 54.593 54.593 57.160 -2.567 RESID 119 (D): CB 38.903 38.903 39.990 -1.087 RESID 119 (D): H 7.973 7.973 8.610 -0.637 RESID 120 (H): N 118.871 118.871 118.712 0.159 RESID 120 (H): HA 4.340 4.340 4.095 0.245 RESID 120 (H): CA 55.758 55.758 59.275 -3.517 RESID 120 (H): CB 27.728 27.728 29.717 -1.989 RESID 120 (H): H 8.702 8.702 8.669 0.033 RESID 121 (K): N 120.739 120.739 118.626 2.113 RESID 121 (K): HA 3.768 3.768 3.904 -0.136 RESID 121 (K): CA 59.685 59.685 59.761 -0.076 RESID 121 (K): CB 30.924 30.924 31.347 -0.423 RESID 121 (K): H 8.990 8.990 8.908 0.082 RESID 122 (E): N 117.889 117.889 119.574 -1.685 RESID 122 (E): HA 4.062 4.062 4.038 0.024 RESID 122 (E): CA 56.105 56.105 59.473 -3.368 RESID 122 (E): CB 26.691 26.691 29.174 -2.483 RESID 122 (E): H 7.615 7.615 8.119 -0.504 RESID 123 (K): N 119.139 119.139 119.211 -0.072 RESID 123 (K): HA 3.959 3.959 4.072 -0.113 RESID 123 (K): CA 56.602 56.602 58.727 -2.126 RESID 123 (K): CB 30.223 30.223 31.886 -1.663 RESID 123 (K): H 7.550 7.550 7.679 -0.129 RESID 124 (I): N 123.103 123.103 119.898 3.205 RESID 124 (I): HA 3.226 3.226 3.442 -0.216 RESID 124 (I): CA 63.684 63.684 65.772 -2.088 RESID 124 (I): CB 34.743 34.743 37.527 -2.784 RESID 124 (I): H 8.356 8.356 7.841 0.515 RESID 125 (R): N 122.162 122.162 119.819 2.343 RESID 125 (R): HA 3.106 3.106 3.900 -0.794 RESID 125 (R): CA 58.024 58.024 59.649 -1.625 RESID 125 (R): CB 31.971 31.971 30.115 1.856 RESID 125 (R): H 7.988 7.988 7.922 0.066 RESID 126 (M): N 115.215 115.215 119.054 -3.839 RESID 126 (M): HA 3.973 3.973 4.131 -0.158 RESID 126 (M): CA 55.896 55.896 58.967 -3.071 RESID 126 (M): CB 29.856 29.856 32.484 -2.628 RESID 126 (M): H 7.455 7.455 7.792 -0.337 RESID 127 (L): N 122.351 122.351 120.931 1.420 RESID 127 (L): HA 3.552 3.552 3.740 -0.188 RESID 127 (L): CA 54.788 54.788 58.011 -3.223 RESID 127 (L): CB 39.278 39.278 41.263 -1.985 RESID 127 (L): H 7.479 7.479 7.910 -0.431 RESID 128 (L): HA 3.883 3.883 3.555 0.328 RESID 128 (L): CA 55.347 55.347 58.071 -2.724 RESID 128 (L): CB 38.809 38.809 41.330 -2.521 RESID 128 (L): H 7.841 7.841 8.112 -0.271 RESID 129 (D): N 116.915 116.915 119.479 -2.564 RESID 129 (D): HA 4.387 4.387 4.409 -0.022 RESID 129 (D): CA 52.599 52.599 57.430 -4.831 RESID 129 (D): CB 37.866 37.866 40.846 -2.980 RESID 129 (D): H 7.034 7.034 7.867 -0.833 RESID 130 (I): N 124.155 124.155 120.504 3.651 RESID 130 (I): HA 3.643 3.643 3.687 -0.044 RESID 130 (I): CA 63.376 63.376 65.108 -1.732 RESID 130 (I): CB 34.784 34.784 37.716 -2.932 RESID 130 (I): H 7.671 7.671 7.744 -0.073 RESID 131 (W): N 125.421 125.421 120.265 5.156 RESID 131 (W): H 8.831 8.831 8.138 0.693 RESID 142 (L): HA 7.439 7.439 4.257 3.182 RESID 143 (N): HA 4.483 4.483 4.293 0.190 RESID 143 (N): CA 51.737 51.737 56.047 -4.310 RESID 144 (A): N 121.013 121.013 122.072 -1.059 RESID 144 (A): HA 4.104 4.104 3.945 0.159 RESID 144 (A): CA 52.678 52.678 54.884 -2.206 RESID 144 (A): CB 15.376 15.376 18.679 -3.303 RESID 144 (A): H 8.212 8.212 8.166 0.046 RESID 145 (I): N 117.646 117.646 115.289 2.357 RESID 145 (I): HA 3.828 3.828 3.252 0.576 RESID 145 (I): CA 58.344 58.344 62.489 -4.145 RESID 145 (I): CB 37.142 37.142 36.207 0.935 RESID 145 (I): H 7.183 7.183 7.721 -0.538 RESID 146 (R): N 121.150 121.150 121.766 -0.616 RESID 146 (R): HA 3.902 3.902 3.891 0.011 RESID 146 (R): CA 58.465 58.465 58.958 -0.493 RESID 146 (R): CB 27.783 27.783 30.157 -2.374 RESID 146 (R): H 8.477 8.477 8.245 0.232 RESID 147 (S): N 111.836 111.836 115.543 -3.707 RESID 147 (S): HA 4.162 4.162 4.596 -0.434 RESID 147 (S): CA 58.642 58.642 58.139 0.503 RESID 147 (S): CB 60.972 60.972 63.251 -2.279 RESID 147 (S): H 8.187 8.187 7.829 0.358 RESID 148 (K): N 118.675 118.675 126.591 -7.916 RESID 148 (K): HA 4.138 4.138 4.041 0.097 RESID 148 (K): CA 56.017 56.017 59.620 -3.603 RESID 148 (K): CB 31.780 31.780 31.728 0.052 RESID 148 (K): H 7.837 7.837 8.674 -0.837 RESID 149 (C): N 113.256 113.256 118.040 -4.784 RESID 149 (C): HA 4.592 4.592 4.068 0.524 RESID 149 (C): CA 52.012 52.012 62.630 -10.617 RESID 149 (C): H 8.267 8.267 8.201 0.066 RESID 150 (F): N 116.623 116.623 120.461 -3.838 RESID 150 (F): HA 4.944 4.944 4.096 0.848 RESID 150 (F): CA 54.409 54.409 61.330 -6.921 RESID 150 (F): CB 37.053 37.053 36.822 0.231 RESID 150 (F): H 7.373 7.373 8.819 -1.446 RESID 151 (A): N 122.583 122.583 121.277 1.306 RESID 151 (A): HA 4.179 4.179 3.570 0.609 RESID 151 (A): CA 50.641 50.641 54.060 -3.419 RESID 151 (A): CB 15.939 15.939 17.642 -1.704 RESID 151 (A): H 7.710 7.710 5.504 2.206 RESID 152 (M): N 118.250 118.250 116.696 1.554 RESID 152 (M): HA 4.262 4.262 3.902 0.360 RESID 152 (M): CA 53.482 53.482 58.296 -4.814 RESID 152 (M): CB 30.488 30.488 31.537 -1.049 RESID 152 (M): H 8.086 8.086 7.591 0.495 RESID 153 (D): N 121.780 121.780 119.239 2.541 RESID 153 (D): HA 4.478 4.478 4.400 0.078 RESID 153 (D): CA 51.626 51.626 56.480 -4.854 RESID 153 (D): CB 38.460 38.460 41.197 -2.737 RESID 153 (D): H 8.299 8.299 8.080 0.219 RESID 154 (L): N 122.337 122.337 116.389 5.948 RESID 154 (L): HA 4.108 4.108 4.261 -0.153 RESID 154 (L): CA 52.853 52.853 56.351 -3.498 RESID 154 (L): CB 39.716 39.716 41.725 -2.009 RESID 154 (L): H 8.072 8.072 7.486 0.586 RESID 155 (E): N 119.995 119.995 118.793 1.202 RESID 155 (E): HA 3.995 3.995 3.996 -0.001 RESID 155 (E): CA 54.299 54.299 56.942 -2.643 RESID 155 (E): CB 27.634 27.634 29.029 -1.395 RESID 155 (E): H 8.151 8.151 7.880 0.271 RESID 156 (H): N 118.980 118.980 123.187 -4.207 RESID 156 (H): HA 4.220 4.220 4.373 -0.153 RESID 156 (H): CA 53.443 53.443 56.699 -3.256 RESID 156 (H): H 8.007 8.007 8.155 -0.148 RESID 157 (H): N 121.956 121.956 120.345 1.611 RESID 157 (H): HA 4.411 4.411 4.367 0.044 RESID 157 (H): CA 53.252 53.252 57.760 -4.508 RESID 157 (H): H 8.580 8.580 8.114 0.466 RESID 158 (H): N 125.474 125.474 125.430 0.044 RESID 158 (H): CA 54.628 54.628 55.653 -1.025 RESID 158 (H): H 7.906 7.906 8.556 -0.650 N HA C CA CB H RESID 5 (D): -1.467 0.110 ----- -2.482 -2.323 -0.534 RESID 6 (D): 3.366 -0.038 ----- -1.841 -3.391 0.494 RESID 7 (F): 1.956 -0.157 ----- -1.900 -2.534 -0.230 RESID 8 (Q): -2.697 -0.074 ----- -4.252 -3.272 -0.263 RESID 9 (N): -0.068 0.002 ----- -2.803 -2.199 0.116 RESID 10 (F): 3.659 -0.213 ----- -2.267 -3.091 0.025 RESID 11 (V): -0.413 -0.289 ----- -2.201 -1.047 -0.266 RESID 12 (A): -1.807 0.063 ----- -3.217 -2.213 -0.425 RESID 13 (T): 0.571 -0.224 ----- -2.091 -3.120 -0.171 RESID 14 (L): 4.459 0.045 ----- -2.483 -2.518 0.500 RESID 15 (E): -2.100 -0.083 ----- -3.327 -2.125 -0.031 RESID 16 (S): -0.095 -0.022 ----- -2.667 -2.706 -0.379 RESID 17 (F): 2.165 -0.303 ----- -1.448 -1.992 0.134 RESID 18 (K): -1.513 -0.061 ----- -2.171 -2.431 -0.002 RESID 19 (D): -3.034 0.053 ----- -3.739 -2.661 -0.415 RESID 20 (L): 1.011 0.116 ----- -3.853 ----- -0.212 RESID 21 (K): 5.994 -0.417 ----- 1.546 1.395 0.780 RESID 22 (S): -4.862 0.196 ----- -3.642 -0.418 0.395 RESID 23 (G): -2.425 ----- ----- -1.011 ----- -1.806 RESID 24 (I): -0.079 1.096 ----- -1.829 2.531 0.036 RESID 25 (S): -0.384 0.474 ----- -5.186 -2.469 -2.490 RESID 26 (G): 6.253 ----- ----- -1.829 ----- -0.496 RESID 27 (S): 3.470 0.248 ----- -2.957 -0.712 1.561 RESID 28 (R): 3.500 -0.045 ----- -2.223 -1.332 0.470 RESID 29 (I): 0.849 0.187 ----- -0.369 -1.587 1.110 RESID 30 (K): 3.838 0.174 ----- -2.701 -2.934 0.220 RESID 31 (K): 1.516 -0.011 ----- -1.317 -1.824 -0.304 RESID 32 (L): -0.542 -0.081 ----- -3.187 -1.642 0.223 RESID 33 (T): 0.658 -0.279 ----- -2.889 -2.371 -0.290 RESID 34 (T): 1.304 -0.167 ----- -2.221 -2.287 0.575 RESID 35 (Y): -1.770 0.038 ----- -1.514 -2.280 -0.528 RESID 36 (A): -0.718 -0.007 ----- -1.901 -3.513 -0.006 RESID 37 (L): 1.706 0.147 ----- -3.671 -1.835 0.159 RESID 38 (D): 2.018 0.199 ----- -3.605 -2.170 -0.486 RESID 39 (H): 0.931 -0.004 ----- -2.942 -4.415 -0.411 RESID 40 (I): -0.544 -0.421 ----- 1.472 -1.219 -0.557 RESID 41 (D): -3.189 -0.374 ----- -0.280 -3.614 -0.038 RESID 42 (I): 1.453 0.157 ----- -2.120 -3.365 0.204 RESID 43 (E): -1.951 -0.058 ----- -2.830 -4.805 0.191 RESID 44 (S): -2.541 -0.161 ----- -2.563 -3.005 0.227 RESID 45 (K): 1.127 0.065 ----- -2.727 -1.013 -1.007 RESID 46 (I): -0.557 -0.335 ----- -1.760 -0.750 -0.478 RESID 47 (I): -0.749 0.112 ----- -5.488 -4.349 1.244 RESID 48 (S): -2.598 -0.120 ----- -2.799 -2.783 -1.181 RESID 49 (L): -3.065 -0.000 ----- -2.800 -2.331 -0.820 RESID 50 (I): -2.179 0.468 ----- -2.019 ----- 0.215 RESID 51 (I): 3.497 -0.101 ----- -1.816 -1.878 0.069 RESID 52 (D): -0.139 -0.108 ----- -2.948 -2.933 -0.556 RESID 53 (Y): -1.681 -0.354 ----- -1.585 -2.687 -0.454 RESID 54 (S): -4.036 -0.285 ----- -2.594 -1.035 -0.782 RESID 55 (R): -5.296 0.091 ----- -1.590 -1.135 0.108 RESID 56 (L): -3.037 0.220 ----- -4.260 -1.146 -0.148 RESID 57 (C): 3.549 -0.184 ----- -3.519 -4.765 0.321 RESID 58 (P): ----- -0.081 ----- -2.008 -2.330 ----- RESID 59 (D): 4.592 -0.175 ----- -2.311 -3.229 -0.192 RESID 60 (S): -3.858 0.083 ----- -4.806 -1.593 -0.351 RESID 61 (H): 1.861 0.166 ----- -4.119 0.290 0.025 RESID 62 (K): 1.508 -0.334 ----- -3.926 -1.862 -0.745 RESID 63 (L): -2.326 -0.404 ----- -1.011 -3.396 -0.386 RESID 64 (G): -1.118 ----- ----- -2.132 ----- 0.651 RESID 65 (S): -0.191 0.137 ----- -2.776 4.291 -0.698 RESID 66 (L): 1.921 0.386 ----- -4.314 -3.682 -0.710 RESID 67 (Y): 3.904 0.349 ----- -7.769 -3.417 0.339 RESID 68 (I): 1.019 -0.306 ----- -1.700 -1.744 0.117 RESID 69 (I): -1.616 -0.183 ----- -2.525 -1.613 -1.564 RESID 70 (D): -1.434 -0.123 ----- -2.247 0.407 0.724 RESID 71 (S): -5.500 -0.128 ----- -3.361 -2.024 0.162 RESID 72 (I): -3.317 -0.295 ----- -1.350 -1.724 0.047 RESID 73 (G): -0.312 ----- ----- -2.398 ----- 0.209 RESID 74 (R): -4.279 0.100 ----- -0.554 -2.440 0.533 RESID 75 (A): 1.843 0.101 ----- -2.236 -2.796 -0.194 RESID 76 (Y): 0.489 0.306 ----- -4.966 -3.779 0.100 RESID 77 (L): 3.195 0.057 ----- -3.812 -1.733 0.086 RESID 78 (D): 1.794 0.045 ----- -2.830 -2.631 -0.182 RESID 79 (E): 1.606 0.072 ----- -2.802 -2.177 -0.696 RESID 80 (T): -3.241 0.196 ----- -3.340 -1.321 -0.001 RESID 81 (R): -0.942 0.068 ----- -3.216 ----- -0.792 RESID 82 (S): -1.008 0.140 ----- -4.389 9.174 -0.363 RESID 83 (N): 2.159 -0.199 ----- -3.715 ----- 0.001 RESID 84 (S): 2.106 -0.255 ----- -1.879 ----- 0.002 RESID 85 (N): -2.378 -0.153 ----- -1.790 ----- -0.021 RESID 86 (S): -3.687 -0.314 ----- -1.627 ----- 0.048 RESID 87 (S): 0.277 -0.236 ----- -2.349 ----- 0.115 RESID 88 (S): 6.199 ----- ----- -5.049 ----- 0.081 RESID 89 (N): -3.577 ----- ----- 5.641 ----- 0.053 RESID 90 (K): 9.997 ----- ----- -0.918 ----- -0.571 RESID 91 (P): ----- -1.291 ----- -2.133 -3.901 ----- RESID 92 (G): 8.481 ----- ----- -2.572 ----- 1.677 RESID 93 (T): -4.987 -0.458 ----- -3.921 0.748 -0.285 RESID 94 (C): 0.920 -0.264 ----- -3.297 -2.061 0.101 RESID 95 (A): -1.787 0.064 ----- -2.653 -2.243 0.008 RESID 96 (H): 0.415 -0.022 ----- -1.515 -2.375 -0.677 RESID 97 (A): 0.553 -0.399 ----- -2.184 -0.967 -1.110 RESID 98 (I): -3.414 0.105 ----- -2.944 -1.603 -0.272 RESID 99 (N): 2.511 0.005 ----- -2.699 -2.202 -0.129 RESID 100 (T): 0.253 -0.385 ----- -2.414 -2.948 -0.018 RESID 101 (L): ----- -0.222 ----- -3.824 -0.669 -0.497 RESID 102 (G): 1.756 ----- ----- -1.534 ----- 0.094 RESID 103 (E): -2.831 -0.377 ----- -1.983 -2.987 -0.421 RESID 104 (V): -4.329 0.254 ----- -3.551 -2.683 -0.864 RESID 105 (I): 0.372 0.217 ----- -6.247 -2.162 -1.424 RESID 106 (Q): 2.401 -0.146 ----- -0.882 -0.345 -0.011 RESID 107 (E): 1.167 -0.238 ----- -2.045 -2.361 -0.310 RESID 108 (L): -4.636 0.023 ----- -3.135 -3.111 0.248 RESID 109 (L): -0.490 0.083 ----- -3.145 -0.304 0.296 RESID 110 (S): -0.174 -0.039 ----- -1.477 -2.182 0.144 RESID 111 (D): -2.895 0.089 ----- -2.180 -0.505 -0.396 RESID 112 (A): -5.671 -0.363 ----- -2.558 -0.946 -0.566 RESID 113 (I): 1.226 -0.385 ----- -0.964 -1.753 0.473 RESID 114 (A): -1.732 -0.086 ----- -2.038 -2.805 -0.488 RESID 115 (K): -4.064 0.080 ----- -4.271 -0.851 -1.101 RESID 116 (S): 3.198 -0.025 ----- -1.136 -1.286 -0.658 RESID 117 (N): 0.065 -0.332 ----- -2.628 -4.114 0.153 RESID 118 (Q): -2.087 -0.088 ----- -3.257 3.147 -0.449 RESID 119 (D): 1.764 -0.115 ----- -2.567 -1.087 -0.637 RESID 120 (H): 0.159 0.245 ----- -3.517 -1.989 0.033 RESID 121 (K): 2.113 -0.136 ----- -0.076 -0.423 0.082 RESID 122 (E): -1.685 0.024 ----- -3.368 -2.483 -0.504 RESID 123 (K): -0.072 -0.113 ----- -2.126 -1.663 -0.129 RESID 124 (I): 3.205 -0.216 ----- -2.088 -2.784 0.515 RESID 125 (R): 2.343 -0.794 ----- -1.625 1.856 0.066 RESID 126 (M): -3.839 -0.158 ----- -3.071 -2.628 -0.337 RESID 127 (L): 1.420 -0.188 ----- -3.223 -1.985 -0.431 RESID 128 (L): ----- 0.328 ----- -2.724 -2.521 -0.271 RESID 129 (D): -2.564 -0.022 ----- -4.831 -2.980 -0.833 RESID 130 (I): 3.651 -0.044 ----- -1.732 -2.932 -0.073 RESID 131 (W): 5.156 ----- ----- ----- ----- 0.693 RESID 142 (L): ----- 3.182 ----- ----- ----- ----- RESID 143 (N): ----- 0.190 ----- -4.310 ----- ----- RESID 144 (A): -1.059 0.159 ----- -2.206 -3.303 0.046 RESID 145 (I): 2.357 0.576 ----- -4.145 0.935 -0.538 RESID 146 (R): -0.616 0.011 ----- -0.493 -2.374 0.232 RESID 147 (S): -3.707 -0.434 ----- 0.503 -2.279 0.358 RESID 148 (K): -7.916 0.097 ----- -3.603 0.052 -0.837 RESID 149 (C): -4.784 0.524 ----- -10.617 ----- 0.066 RESID 150 (F): -3.838 0.848 ----- -6.921 0.231 -1.446 RESID 151 (A): 1.306 0.609 ----- -3.419 -1.704 2.206 RESID 152 (M): 1.554 0.360 ----- -4.814 -1.049 0.495 RESID 153 (D): 2.541 0.078 ----- -4.854 -2.737 0.219 RESID 154 (L): 5.948 -0.153 ----- -3.498 -2.009 0.586 RESID 155 (E): 1.202 -0.001 ----- -2.643 -1.395 0.271 RESID 156 (H): -4.207 -0.153 ----- -3.256 ----- -0.148 RESID 157 (H): 1.611 0.044 ----- -4.508 ----- 0.466 RESID 158 (H): 0.044 ----- ----- -1.025 ----- -0.650 DATA CS_STAT_INFO N RMS: 3.007 ppm Count: 138 Average Difference: 0.034 +/- 3.018 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 146 Average Difference: 0.011 +/- 0.396 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: 3.156 ppm Count: 143 Average Difference: 2.676 +/- 1.679 ppm DATA CS_STAT_INFO CB RMS: 2.543 ppm Count: 120 Average Difference: 1.820 +/- 1.784 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 140 Average Difference: 0.125 +/- 0.612 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (D): HA 4.315 4.315 4.498 -0.183 RESID 4 (D): CA 51.714 51.714 55.957 -4.243 RESID 5 (D): N 120.880 120.880 119.715 1.165 RESID 5 (D): HA 4.454 4.454 5.085 -0.631 RESID 5 (D): CA 52.575 52.575 53.260 -0.685 RESID 5 (D): CB 38.724 38.724 41.145 -2.421 RESID 5 (D): H 8.277 8.277 7.804 0.473 RESID 6 (D): N 120.876 120.876 120.359 0.517 RESID 6 (D): HA 4.482 4.482 5.098 -0.616 RESID 6 (D): CA 52.962 52.962 52.412 0.550 RESID 6 (D): CB 38.558 38.558 43.359 -4.801 RESID 6 (D): H 8.497 8.497 7.665 0.832 RESID 7 (F): N 122.789 122.789 120.428 2.361 RESID 7 (F): HA 4.109 4.109 4.205 -0.096 RESID 7 (F): CA 58.870 58.870 62.220 -3.350 RESID 7 (F): CB 36.667 36.667 39.550 -2.883 RESID 7 (F): H 8.337 8.337 9.087 -0.750 RESID 8 (Q): N 116.255 116.255 118.840 -2.585 RESID 8 (Q): HA 3.749 3.749 3.987 -0.238 RESID 8 (Q): CA 55.726 55.726 59.458 -3.732 RESID 8 (Q): CB 24.788 24.788 28.031 -3.243 RESID 8 (Q): H 8.488 8.488 8.728 -0.240 RESID 9 (N): N 118.242 118.242 118.837 -0.595 RESID 9 (N): HA 4.314 4.314 4.379 -0.065 RESID 9 (N): CA 53.575 53.575 56.511 -2.936 RESID 9 (N): CB 36.253 36.253 38.525 -2.272 RESID 9 (N): H 7.801 7.801 7.913 -0.112 RESID 10 (F): N 124.982 124.982 121.457 3.525 RESID 10 (F): HA 3.454 3.454 3.737 -0.283 RESID 10 (F): CA 58.994 58.994 61.065 -2.071 RESID 10 (F): CB 35.035 35.035 38.286 -3.251 RESID 10 (F): H 6.924 6.924 7.336 -0.412 RESID 11 (V): N 118.513 118.513 118.838 -0.325 RESID 11 (V): HA 2.834 2.834 3.387 -0.553 RESID 11 (V): CA 64.231 64.231 66.616 -2.385 RESID 11 (V): CB 30.078 30.078 31.252 -1.174 RESID 11 (V): H 7.448 7.448 8.169 -0.721 RESID 12 (A): N 119.214 119.214 121.317 -2.103 RESID 12 (A): HA 3.884 3.884 3.888 -0.004 RESID 12 (A): CA 52.426 52.426 55.675 -3.248 RESID 12 (A): CB 15.649 15.649 18.155 -2.506 RESID 12 (A): H 8.028 8.028 8.596 -0.568 RESID 13 (T): N 116.435 116.435 116.276 0.159 RESID 13 (T): HA 3.624 3.624 3.825 -0.201 RESID 13 (T): CA 64.041 64.041 66.777 -2.736 RESID 13 (T): CB 65.118 65.118 68.583 -3.465 RESID 13 (T): H 7.638 7.638 7.814 -0.176 RESID 14 (L): N 126.284 126.284 121.701 4.583 RESID 14 (L): HA 3.630 3.630 3.504 0.126 RESID 14 (L): CA 55.487 55.487 57.812 -2.325 RESID 14 (L): CB 38.852 38.852 41.102 -2.250 RESID 14 (L): H 7.975 7.975 7.438 0.537 RESID 15 (E): N 116.145 116.145 118.495 -2.350 RESID 15 (E): HA 3.817 3.817 3.903 -0.086 RESID 15 (E): CA 56.394 56.394 59.786 -3.393 RESID 15 (E): CB 26.908 26.908 29.039 -2.131 RESID 15 (E): H 8.503 8.503 8.544 -0.041 RESID 16 (S): N 114.452 114.452 114.577 -0.125 RESID 16 (S): HA 4.196 4.196 4.244 -0.048 RESID 16 (S): CA 58.515 58.515 61.003 -2.488 RESID 16 (S): CB 60.155 60.155 62.829 -2.674 RESID 16 (S): H 7.643 7.643 8.113 -0.470 RESID 17 (F): N 124.020 124.020 122.079 1.941 RESID 17 (F): HA 3.824 3.824 4.139 -0.315 RESID 17 (F): CA 59.335 59.335 61.215 -1.880 RESID 17 (F): CB 36.854 36.854 38.955 -2.101 RESID 17 (F): H 8.082 8.082 8.082 0.000 RESID 18 (K): N 116.570 116.570 117.949 -1.379 RESID 18 (K): HA 3.947 3.947 4.060 -0.113 RESID 18 (K): CA 56.855 56.855 58.974 -2.119 RESID 18 (K): CB 29.452 29.452 31.828 -2.376 RESID 18 (K): H 7.849 7.849 7.860 -0.011 RESID 19 (D): N 116.332 116.332 119.144 -2.812 RESID 19 (D): HA 4.539 4.539 4.451 0.088 RESID 19 (D): CA 52.157 52.157 55.914 -3.757 RESID 19 (D): CB 38.703 38.703 41.431 -2.728 RESID 19 (D): H 7.276 7.276 7.722 -0.446 RESID 20 (L): N 119.769 119.769 119.420 0.349 RESID 20 (L): HA 4.399 4.399 4.124 0.275 RESID 20 (L): CA 50.999 50.999 55.637 -4.638 RESID 20 (L): H 7.226 7.226 7.676 -0.450 RESID 21 (K): N 126.041 126.041 119.067 6.974 RESID 21 (K): HA 4.063 4.063 4.141 -0.078 RESID 21 (K): CA 56.849 56.849 57.691 -0.842 RESID 21 (K): CB 31.634 31.634 32.325 -0.692 RESID 21 (K): H 9.203 9.203 8.732 0.471 RESID 22 (S): N 109.885 109.885 113.749 -3.864 RESID 22 (S): HA 4.322 4.322 4.435 -0.113 RESID 22 (S): CA 55.254 55.254 58.159 -2.905 RESID 22 (S): CB 62.254 62.254 64.291 -2.037 RESID 22 (S): H 8.607 8.607 8.077 0.530 RESID 23 (G): N 106.286 106.286 109.457 -3.171 RESID 23 (G): CA 43.980 43.980 44.318 -0.338 RESID 23 (G): H 6.619 6.619 8.115 -1.496 RESID 24 (I): N 118.883 118.883 118.593 0.290 RESID 24 (I): HA 3.984 3.984 4.255 -0.271 RESID 24 (I): CA 59.167 59.167 59.166 0.001 RESID 24 (I): CB 39.646 39.646 40.948 -1.302 RESID 24 (I): H 7.929 7.929 7.074 0.855 RESID 25 (S): N 117.952 117.952 118.777 -0.825 RESID 25 (S): HA 5.093 5.093 4.668 0.425 RESID 25 (S): CA 52.534 52.534 57.721 -5.187 RESID 25 (S): CB 61.938 61.938 66.556 -4.618 RESID 25 (S): H 5.660 5.660 8.732 -3.072 RESID 26 (G): N 120.266 120.266 113.883 6.383 RESID 26 (G): CA 45.487 45.487 47.353 -1.866 RESID 26 (G): H 8.596 8.596 8.881 -0.285 RESID 27 (S): N 120.500 120.500 117.559 2.941 RESID 27 (S): HA 4.410 4.410 4.230 0.180 RESID 27 (S): CA 58.793 58.793 61.472 -2.679 RESID 27 (S): CB 62.224 62.224 62.700 -0.476 RESID 27 (S): H 9.846 9.846 8.369 1.477 RESID 28 (R): N 123.779 123.779 121.018 2.761 RESID 28 (R): HA 3.885 3.885 4.044 -0.159 RESID 28 (R): CA 56.840 56.840 58.984 -2.144 RESID 28 (R): CB 28.114 28.114 29.642 -1.528 RESID 28 (R): H 8.034 8.034 8.196 -0.162 RESID 29 (I): N 120.700 120.700 120.234 0.466 RESID 29 (I): HA 3.472 3.472 3.264 0.208 RESID 29 (I): CA 64.629 64.629 65.104 -0.475 RESID 29 (I): CB 35.668 35.668 37.409 -1.741 RESID 29 (I): H 8.374 8.374 8.128 0.246 RESID 30 (K): N 124.209 124.209 120.242 3.967 RESID 30 (K): HA 4.028 4.028 3.867 0.161 RESID 30 (K): CA 57.401 57.401 60.241 -2.840 RESID 30 (K): CB 29.280 29.280 32.211 -2.930 RESID 30 (K): H 8.231 8.231 8.385 -0.154 RESID 31 (K): N 120.422 120.422 119.625 0.797 RESID 31 (K): HA 4.038 4.038 4.035 0.003 RESID 31 (K): CA 57.618 57.618 59.259 -1.641 RESID 31 (K): CB 30.169 30.169 31.968 -1.800 RESID 31 (K): H 7.449 7.449 8.018 -0.569 RESID 32 (L): N 118.348 118.348 119.435 -1.087 RESID 32 (L): HA 4.061 4.061 4.012 0.049 RESID 32 (L): CA 55.410 55.410 58.618 -3.208 RESID 32 (L): CB 39.782 39.782 41.230 -1.448 RESID 32 (L): H 8.186 8.186 7.904 0.282 RESID 33 (T): N 116.500 116.500 115.503 0.997 RESID 33 (T): HA 3.662 3.662 3.907 -0.245 RESID 33 (T): CA 64.726 64.726 67.342 -2.616 RESID 33 (T): CB 66.097 66.097 68.092 -1.995 RESID 33 (T): H 8.066 8.066 8.349 -0.283 RESID 34 (T): N 119.029 119.029 118.205 0.824 RESID 34 (T): HA 3.759 3.759 3.850 -0.091 RESID 34 (T): CA 64.291 64.291 66.544 -2.253 RESID 34 (T): CB 66.733 66.733 68.936 -2.203 RESID 34 (T): H 8.685 8.685 8.026 0.659 RESID 35 (Y): N 120.298 120.298 122.205 -1.907 RESID 35 (Y): HA 4.202 4.202 3.973 0.229 RESID 35 (Y): CA 60.154 60.154 61.499 -1.345 RESID 35 (Y): CB 36.010 36.010 38.228 -2.218 RESID 35 (Y): H 7.663 7.663 8.178 -0.515 RESID 36 (A): N 121.480 121.480 121.869 -0.389 RESID 36 (A): HA 3.912 3.912 3.909 0.003 RESID 36 (A): CA 53.136 53.136 54.960 -1.824 RESID 36 (A): CB 14.873 14.873 18.336 -3.463 RESID 36 (A): H 8.543 8.543 8.411 0.132 RESID 37 (L): N 120.767 120.767 119.111 1.656 RESID 37 (L): HA 4.103 4.103 3.893 0.210 RESID 37 (L): CA 54.840 54.840 58.348 -3.508 RESID 37 (L): CB 40.182 40.182 41.841 -1.659 RESID 37 (L): H 8.351 8.351 8.098 0.253 RESID 38 (D): N 119.008 119.008 116.749 2.259 RESID 38 (D): HA 4.456 4.456 4.192 0.264 RESID 38 (D): CA 52.140 52.140 55.852 -3.712 RESID 38 (D): CB 38.899 38.899 40.856 -1.957 RESID 38 (D): H 7.557 7.557 7.989 -0.432 RESID 39 (H): N 118.142 118.142 117.494 0.648 RESID 39 (H): HA 4.625 4.625 4.652 -0.027 RESID 39 (H): CA 52.146 52.146 53.775 -1.629 RESID 39 (H): CB 25.506 25.506 28.888 -3.382 RESID 39 (H): H 7.094 7.094 7.532 -0.438 RESID 40 (I): N 121.885 121.885 122.965 -1.080 RESID 40 (I): HA 3.426 3.426 3.915 -0.489 RESID 40 (I): CA 62.593 62.593 61.797 0.796 RESID 40 (I): CB 36.173 36.173 37.290 -1.117 RESID 40 (I): H 7.630 7.630 8.241 -0.611 RESID 41 (D): N 114.814 114.814 118.430 -3.616 RESID 41 (D): HA 4.186 4.186 4.569 -0.383 RESID 41 (D): CA 54.016 54.016 54.330 -0.314 RESID 41 (D): CB 36.836 36.836 40.347 -3.511 RESID 41 (D): H 8.433 8.433 8.464 -0.031 RESID 42 (I): N 113.793 113.793 113.027 0.766 RESID 42 (I): HA 4.712 4.712 4.650 0.062 RESID 42 (I): CA 58.241 58.241 60.358 -2.118 RESID 42 (I): CB 34.896 34.896 38.576 -3.680 RESID 42 (I): H 7.447 7.447 7.226 0.221 RESID 43 (E): N 120.845 120.845 122.984 -2.139 RESID 43 (E): HA 4.046 4.046 4.065 -0.019 RESID 43 (E): CA 56.768 56.768 59.620 -2.852 RESID 43 (E): CB 24.017 24.017 28.483 -4.466 RESID 43 (E): H 8.195 8.195 7.934 0.261 RESID 44 (S): N 113.781 113.781 116.153 -2.372 RESID 44 (S): HA 3.944 3.944 4.112 -0.168 RESID 44 (S): CA 59.590 59.590 61.757 -2.167 RESID 44 (S): CB 59.878 59.878 62.611 -2.732 RESID 44 (S): H 8.728 8.728 8.610 0.118 RESID 45 (K): N 121.258 121.258 121.785 -0.527 RESID 45 (K): HA 4.079 4.079 4.151 -0.071 RESID 45 (K): CA 56.190 56.190 58.945 -2.755 RESID 45 (K): CB 30.477 30.477 31.714 -1.237 RESID 45 (K): H 7.329 7.329 8.310 -0.981 RESID 46 (I): N 121.022 121.022 121.529 -0.507 RESID 46 (I): HA 3.363 3.363 3.499 -0.136 RESID 46 (I): CA 63.257 63.257 64.874 -1.617 RESID 46 (I): CB 36.892 36.892 37.542 -0.650 RESID 46 (I): H 7.360 7.360 7.932 -0.572 RESID 47 (I): N 118.543 118.543 119.504 -0.961 RESID 47 (I): HA 3.739 3.739 3.642 0.097 RESID 47 (I): CA 58.657 58.657 64.282 -5.625 RESID 47 (I): CB 32.128 32.128 36.371 -4.244 RESID 47 (I): H 9.378 9.378 8.184 1.194 RESID 48 (S): N 113.001 113.001 115.155 -2.154 RESID 48 (S): HA 4.016 4.016 4.229 -0.213 RESID 48 (S): CA 59.574 59.574 61.982 -2.408 RESID 48 (S): CB 60.341 60.341 62.904 -2.563 RESID 48 (S): H 7.382 7.382 8.647 -1.265 RESID 49 (L): N 120.059 120.059 123.266 -3.207 RESID 49 (L): HA 4.170 4.170 4.154 0.016 RESID 49 (L): CA 55.666 55.666 58.414 -2.748 RESID 49 (L): CB 39.750 39.750 42.011 -2.261 RESID 49 (L): H 7.477 7.477 8.237 -0.760 RESID 50 (I): N 115.429 115.429 117.500 -2.071 RESID 50 (I): HA 4.093 4.093 3.528 0.565 RESID 50 (I): CA 62.804 62.804 65.037 -2.232 RESID 50 (I): H 8.081 8.081 7.794 0.287 RESID 51 (I): N 125.106 125.106 121.921 3.185 RESID 51 (I): HA 3.455 3.455 3.580 -0.125 RESID 51 (I): CA 64.148 64.148 66.318 -2.170 RESID 51 (I): CB 35.719 35.719 37.769 -2.050 RESID 51 (I): H 8.194 8.194 8.121 0.073 RESID 52 (D): N 119.519 119.519 119.623 -0.104 RESID 52 (D): HA 4.244 4.244 4.278 -0.034 RESID 52 (D): CA 54.984 54.984 58.138 -3.154 RESID 52 (D): CB 37.865 37.865 41.273 -3.408 RESID 52 (D): H 7.850 7.850 8.269 -0.419 RESID 53 (Y): N 118.402 118.402 120.119 -1.717 RESID 53 (Y): HA 3.892 3.892 4.057 -0.165 RESID 53 (Y): CA 59.745 59.745 61.218 -1.473 RESID 53 (Y): CB 35.864 35.864 38.306 -2.442 RESID 53 (Y): H 8.260 8.260 8.783 -0.523 RESID 54 (S): N 111.626 111.626 116.089 -4.463 RESID 54 (S): HA 4.058 4.058 4.000 0.058 RESID 54 (S): CA 58.733 58.733 60.890 -2.157 RESID 54 (S): CB 62.430 62.430 63.821 -1.391 RESID 54 (S): H 7.316 7.316 7.965 -0.649 RESID 55 (R): N 114.937 114.937 121.312 -6.375 RESID 55 (R): HA 4.172 4.172 3.621 0.551 RESID 55 (R): CA 56.273 56.273 57.895 -1.622 RESID 55 (R): CB 28.250 28.250 29.669 -1.419 RESID 55 (R): H 7.901 7.901 7.450 0.451 RESID 56 (L): N 116.307 116.307 118.995 -2.688 RESID 56 (L): HA 4.203 4.203 4.075 0.128 RESID 56 (L): CA 52.800 52.800 56.796 -3.996 RESID 56 (L): CB 40.868 40.868 42.333 -1.465 RESID 56 (L): H 7.802 7.802 7.683 0.119 RESID 57 (C): N 119.062 119.062 116.534 2.528 RESID 57 (C): HA 4.240 4.240 4.270 -0.030 RESID 57 (C): CA 53.750 53.750 57.947 -4.197 RESID 57 (C): CB 22.076 22.076 26.055 -3.979 RESID 57 (C): H 7.717 7.717 7.431 0.286 RESID 58 (P): HA 4.345 4.345 4.412 -0.067 RESID 58 (P): CA 60.482 60.482 64.597 -4.115 RESID 58 (P): CB 30.160 30.160 32.035 -1.875 RESID 59 (D): N 123.671 123.671 116.621 7.050 RESID 59 (D): HA 3.917 3.917 4.316 -0.399 RESID 59 (D): CA 55.814 55.814 57.946 -2.132 RESID 59 (D): CB 36.924 36.924 39.128 -2.204 RESID 59 (D): H 8.696 8.696 8.532 0.164 RESID 60 (S): N 110.600 110.600 115.235 -4.635 RESID 60 (S): HA 4.103 4.103 4.194 -0.091 RESID 60 (S): CA 57.379 57.379 61.508 -4.129 RESID 60 (S): CB 61.562 61.562 62.507 -0.945 RESID 60 (S): H 8.119 8.119 8.546 -0.427 RESID 61 (H): N 122.391 122.391 120.383 2.008 RESID 61 (H): HA 4.633 4.633 4.260 0.373 RESID 61 (H): CA 54.714 54.714 58.787 -4.073 RESID 61 (H): CB 29.942 29.942 29.018 0.924 RESID 61 (H): H 8.123 8.123 8.600 -0.477 RESID 62 (K): N 121.665 121.665 118.827 2.838 RESID 62 (K): HA 3.695 3.695 3.236 0.459 RESID 62 (K): CA 55.760 55.760 59.234 -3.474 RESID 62 (K): CB 30.296 30.296 31.730 -1.434 RESID 62 (K): H 7.512 7.512 6.856 0.656 RESID 63 (L): N 117.792 117.792 119.704 -1.912 RESID 63 (L): HA 3.458 3.458 3.898 -0.440 RESID 63 (L): CA 56.625 56.625 57.286 -0.661 RESID 63 (L): CB 38.049 38.049 41.084 -3.035 RESID 63 (L): H 8.136 8.136 7.314 0.822 RESID 64 (G): N 105.340 105.340 106.060 -0.720 RESID 64 (G): CA 45.547 45.547 47.755 -2.208 RESID 64 (G): H 8.616 8.616 8.428 0.188 RESID 65 (S): N 117.745 117.745 118.223 -0.478 RESID 65 (S): HA 4.265 4.265 4.421 -0.156 RESID 65 (S): CA 58.998 58.998 61.475 -2.477 RESID 65 (S): CB 67.350 67.350 63.122 4.228 RESID 65 (S): H 7.894 7.894 8.047 -0.153 RESID 66 (L): N 124.161 124.161 121.762 2.399 RESID 66 (L): HA 4.301 4.301 4.083 0.218 RESID 66 (L): CA 54.055 54.055 58.657 -4.601 RESID 66 (L): CB 38.107 38.107 41.999 -3.892 RESID 66 (L): H 7.407 7.407 7.693 -0.286 RESID 67 (Y): N 121.466 121.466 117.728 3.738 RESID 67 (Y): HA 4.544 4.544 4.255 0.289 RESID 67 (Y): CA 53.439 53.439 60.418 -6.979 RESID 67 (Y): CB 34.181 34.181 37.761 -3.580 RESID 67 (Y): H 8.001 8.001 8.109 -0.108 RESID 68 (I): N 121.357 121.357 120.479 0.878 RESID 68 (I): HA 3.235 3.235 3.518 -0.283 RESID 68 (I): CA 64.382 64.382 66.207 -1.825 RESID 68 (I): CB 36.080 36.080 37.919 -1.839 RESID 68 (I): H 7.811 7.811 8.183 -0.372 RESID 69 (I): N 117.955 117.955 119.138 -1.183 RESID 69 (I): HA 3.349 3.349 3.518 -0.169 RESID 69 (I): CA 63.413 63.413 65.937 -2.524 RESID 69 (I): CB 35.919 35.919 37.524 -1.605 RESID 69 (I): H 6.886 6.886 8.715 -1.829 RESID 70 (D): N 118.932 118.932 120.754 -1.822 RESID 70 (D): HA 4.396 4.396 4.265 0.131 RESID 70 (D): CA 56.035 56.035 58.267 -2.232 RESID 70 (D): CB 41.589 41.589 41.054 0.535 RESID 70 (D): H 9.100 9.100 8.357 0.743 RESID 71 (S): N 110.354 110.354 116.607 -6.253 RESID 71 (S): HA 4.104 4.104 4.138 -0.034 RESID 71 (S): CA 58.746 58.746 61.979 -3.233 RESID 71 (S): CB 61.136 61.136 62.755 -1.619 RESID 71 (S): H 7.938 7.938 7.903 0.035 RESID 72 (I): N 117.565 117.565 120.976 -3.411 RESID 72 (I): HA 3.265 3.265 3.491 -0.226 RESID 72 (I): CA 63.649 63.649 64.995 -1.346 RESID 72 (I): CB 35.764 35.764 37.362 -1.598 RESID 72 (I): H 7.912 7.912 7.822 0.090 RESID 73 (G): N 107.350 107.350 107.380 -0.030 RESID 73 (G): CA 44.747 44.747 46.960 -2.213 RESID 73 (G): H 8.847 8.847 8.367 0.479 RESID 74 (R): N 118.068 118.068 122.773 -4.705 RESID 74 (R): HA 3.950 3.950 3.796 0.154 RESID 74 (R): CA 59.172 59.172 59.712 -0.540 RESID 74 (R): CB 27.672 27.672 29.950 -2.278 RESID 74 (R): H 8.705 8.705 8.239 0.466 RESID 75 (A): N 123.817 123.817 121.987 1.830 RESID 75 (A): HA 4.216 4.216 3.965 0.251 RESID 75 (A): CA 52.862 52.862 55.296 -2.434 RESID 75 (A): CB 15.401 15.401 18.459 -3.058 RESID 75 (A): H 7.673 7.673 7.849 -0.176 RESID 76 (Y): N 119.918 119.918 118.766 1.152 RESID 76 (Y): HA 4.537 4.537 4.127 0.410 RESID 76 (Y): CA 55.093 55.093 60.160 -5.067 RESID 76 (Y): CB 33.803 33.803 37.648 -3.845 RESID 76 (Y): H 8.659 8.659 8.447 0.212 RESID 77 (L): N 123.387 123.387 120.198 3.189 RESID 77 (L): HA 3.814 3.814 3.763 0.051 RESID 77 (L): CA 55.175 55.175 58.460 -3.285 RESID 77 (L): CB 39.874 39.874 41.590 -1.716 RESID 77 (L): H 8.756 8.756 8.488 0.268 RESID 78 (D): N 120.181 120.181 118.409 1.772 RESID 78 (D): HA 4.295 4.295 4.245 0.050 RESID 78 (D): CA 54.803 54.803 57.767 -2.964 RESID 78 (D): CB 37.823 37.823 40.522 -2.699 RESID 78 (D): H 7.891 7.891 8.038 -0.147 RESID 79 (E): N 120.503 120.503 119.240 1.263 RESID 79 (E): HA 4.018 4.018 3.946 0.072 RESID 79 (E): CA 56.474 56.474 59.291 -2.817 RESID 79 (E): CB 27.204 27.204 29.248 -2.044 RESID 79 (E): H 7.502 7.502 8.106 -0.604 RESID 80 (T): N 111.013 111.013 114.536 -3.523 RESID 80 (T): HA 4.151 4.151 3.880 0.271 RESID 80 (T): CA 61.984 61.984 65.372 -3.388 RESID 80 (T): CB 67.420 67.420 68.859 -1.439 RESID 80 (T): H 7.883 7.883 7.777 0.106 RESID 81 (R): N 120.172 120.172 120.031 0.141 RESID 81 (R): HA 4.079 4.079 4.008 0.071 RESID 81 (R): CA 55.137 55.137 59.077 -3.940 RESID 81 (R): H 7.471 7.471 8.201 -0.730 RESID 82 (S): N 113.571 113.571 114.439 -0.868 RESID 82 (S): HA 4.329 4.329 4.209 0.120 RESID 82 (S): CA 56.193 56.193 60.944 -4.752 RESID 82 (S): CB 72.312 72.312 63.190 9.122 RESID 82 (S): H 7.744 7.744 8.116 -0.372 RESID 83 (N): N 119.990 119.990 118.658 1.332 RESID 83 (N): HA 4.742 4.742 4.744 -0.002 RESID 83 (N): CA 50.163 50.163 54.864 -4.701 RESID 83 (N): H 7.792 7.792 7.907 -0.115 RESID 84 (S): N 116.799 116.799 111.488 5.311 RESID 84 (S): HA 4.291 4.291 4.551 -0.260 RESID 84 (S): CA 56.325 56.325 57.889 -1.564 RESID 84 (S): H 8.352 8.352 7.917 0.435 RESID 85 (N): N 120.087 120.087 119.375 0.712 RESID 85 (N): HA 4.667 4.667 4.819 -0.152 RESID 85 (N): CA 50.808 50.808 52.470 -1.662 RESID 85 (N): H 8.362 8.362 8.707 -0.345 RESID 86 (S): N 116.068 116.068 114.828 1.240 RESID 86 (S): HA 4.362 4.362 4.574 -0.212 RESID 86 (S): CA 55.853 55.853 58.395 -2.542 RESID 86 (S): H 8.102 8.102 7.877 0.225 RESID 87 (S): N 117.615 117.615 120.125 -2.510 RESID 87 (S): HA 4.302 4.302 4.634 -0.332 RESID 87 (S): CA 55.608 55.608 57.428 -1.820 RESID 87 (S): H 8.269 8.269 7.846 0.423 RESID 88 (S): N 122.455 122.455 115.855 6.600 RESID 88 (S): CA 53.710 53.710 56.544 -2.834 RESID 88 (S): H 8.377 8.377 8.244 0.133 RESID 89 (N): N 115.430 115.430 118.446 -3.016 RESID 89 (N): CA 58.900 58.900 53.899 5.001 RESID 89 (N): H 8.141 8.141 8.422 -0.281 RESID 90 (K): N 128.071 128.071 115.813 12.258 RESID 90 (K): CA 55.381 55.381 56.609 -1.228 RESID 90 (K): H 7.961 7.961 8.765 -0.804 RESID 91 (P): HA 3.405 3.405 4.391 -0.986 RESID 91 (P): CA 60.621 60.621 63.397 -2.776 RESID 91 (P): CB 28.693 28.693 32.486 -3.793 RESID 92 (G): N 112.403 112.403 104.979 7.424 RESID 92 (G): CA 43.305 43.305 45.660 -2.355 RESID 92 (G): H 10.139 10.139 8.702 1.437 RESID 93 (T): N 106.254 106.254 109.906 -3.652 RESID 93 (T): HA 4.527 4.527 5.125 -0.598 RESID 93 (T): CA 56.663 56.663 60.694 -4.031 RESID 93 (T): CB 70.927 70.927 70.677 0.250 RESID 93 (T): H 7.180 7.180 7.468 -0.288 RESID 94 (C): N 121.465 121.465 120.757 0.708 RESID 94 (C): HA 3.450 3.450 3.616 -0.166 RESID 94 (C): CA 60.867 60.867 62.943 -2.076 RESID 94 (C): CB 25.246 25.246 26.926 -1.680 RESID 94 (C): H 8.777 8.777 8.697 0.080 RESID 95 (A): N 119.619 119.619 123.382 -3.763 RESID 95 (A): HA 3.842 3.842 3.870 -0.028 RESID 95 (A): CA 52.745 52.745 55.170 -2.425 RESID 95 (A): CB 15.704 15.704 17.814 -2.110 RESID 95 (A): H 8.392 8.392 8.593 -0.201 RESID 96 (H): N 118.081 118.081 118.858 -0.777 RESID 96 (H): HA 4.206 4.206 4.257 -0.051 RESID 96 (H): CA 57.691 57.691 59.437 -1.746 RESID 96 (H): CB 27.084 27.084 29.369 -2.285 RESID 96 (H): H 7.631 7.631 8.337 -0.706 RESID 97 (A): N 123.652 123.652 122.900 0.752 RESID 97 (A): HA 3.941 3.941 4.099 -0.158 RESID 97 (A): CA 53.158 53.158 55.622 -2.464 RESID 97 (A): CB 17.664 17.664 18.615 -0.951 RESID 97 (A): H 7.347 7.347 8.644 -1.297 RESID 98 (I): N 115.278 115.278 118.708 -3.430 RESID 98 (I): HA 3.524 3.524 3.688 -0.164 RESID 98 (I): CA 62.983 62.983 65.978 -2.995 RESID 98 (I): CB 35.667 35.667 37.469 -1.802 RESID 98 (I): H 7.916 7.916 8.250 -0.334 RESID 99 (N): N 120.684 120.684 118.417 2.267 RESID 99 (N): HA 4.404 4.404 4.468 -0.064 RESID 99 (N): CA 54.139 54.139 56.691 -2.552 RESID 99 (N): CB 36.245 36.245 38.292 -2.047 RESID 99 (N): H 7.978 7.978 8.227 -0.249 RESID 100 (T): N 117.791 117.791 116.989 0.802 RESID 100 (T): HA 3.630 3.630 4.035 -0.405 RESID 100 (T): CA 63.899 63.899 66.235 -2.336 RESID 100 (T): CB 66.038 66.038 68.798 -2.760 RESID 100 (T): H 8.295 8.295 8.347 -0.052 RESID 101 (L): HA 3.718 3.718 3.942 -0.224 RESID 101 (L): CA 54.425 54.425 58.042 -3.617 RESID 101 (L): CB 41.188 41.188 41.733 -0.545 RESID 101 (L): H 7.825 7.825 8.532 -0.707 RESID 102 (G): N 105.767 105.767 103.474 2.293 RESID 102 (G): CA 45.341 45.341 46.321 -0.980 RESID 102 (G): H 8.591 8.591 8.339 0.252 RESID 103 (E): N 116.366 116.366 119.242 -2.876 RESID 103 (E): HA 4.067 4.067 4.365 -0.298 RESID 103 (E): CA 55.446 55.446 57.541 -2.095 RESID 103 (E): CB 27.377 27.377 30.222 -2.845 RESID 103 (E): H 7.471 7.471 7.679 -0.208 RESID 104 (V): N 108.377 108.377 114.213 -5.836 RESID 104 (V): HA 4.756 4.756 4.383 0.373 RESID 104 (V): CA 57.855 57.855 61.931 -4.075 RESID 104 (V): CB 30.878 30.878 33.274 -2.396 RESID 104 (V): H 7.016 7.016 7.945 -0.929 RESID 105 (I): N 123.784 123.784 122.753 1.031 RESID 105 (I): HA 3.754 3.754 3.637 0.117 RESID 105 (I): CA 58.400 58.400 64.509 -6.109 RESID 105 (I): CB 35.411 35.411 37.864 -2.453 RESID 105 (I): H 7.197 7.197 8.541 -1.344 RESID 106 (Q): N 121.117 121.117 119.270 1.847 RESID 106 (Q): HA 3.655 3.655 3.961 -0.306 RESID 106 (Q): CA 58.334 58.334 59.249 -0.915 RESID 106 (Q): CB 26.892 26.892 27.395 -0.503 RESID 106 (Q): H 8.549 8.549 8.561 -0.012 RESID 107 (E): N 122.716 122.716 121.080 1.636 RESID 107 (E): HA 3.837 3.837 4.047 -0.210 RESID 107 (E): CA 56.588 56.588 58.734 -2.146 RESID 107 (E): CB 26.534 26.534 28.908 -2.374 RESID 107 (E): H 7.762 7.762 8.108 -0.346 RESID 108 (L): N 116.615 116.615 121.263 -4.648 RESID 108 (L): HA 3.979 3.979 4.041 -0.062 RESID 108 (L): CA 54.794 54.794 57.894 -3.100 RESID 108 (L): CB 38.497 38.497 41.661 -3.164 RESID 108 (L): H 8.016 8.016 7.547 0.469 RESID 109 (L): N 118.708 118.708 119.481 -0.773 RESID 109 (L): HA 3.840 3.840 3.872 -0.032 RESID 109 (L): CA 55.726 55.726 58.946 -3.220 RESID 109 (L): CB 41.322 41.322 41.819 -0.497 RESID 109 (L): H 8.801 8.801 8.600 0.201 RESID 110 (S): N 114.083 114.083 115.398 -1.315 RESID 110 (S): HA 3.848 3.848 3.825 0.023 RESID 110 (S): CA 60.127 60.127 61.847 -1.720 RESID 110 (S): CB 60.300 60.300 62.411 -2.111 RESID 110 (S): H 8.161 8.161 8.316 -0.155 RESID 111 (D): N 120.151 120.151 121.835 -1.684 RESID 111 (D): HA 4.342 4.342 4.259 0.083 RESID 111 (D): CA 54.767 54.767 57.124 -2.357 RESID 111 (D): CB 39.744 39.744 40.441 -0.697 RESID 111 (D): H 7.614 7.614 7.937 -0.323 RESID 112 (A): N 116.927 116.927 122.839 -5.912 RESID 112 (A): HA 3.589 3.589 3.932 -0.343 RESID 112 (A): CA 52.723 52.723 55.243 -2.520 RESID 112 (A): CB 17.647 17.647 18.611 -0.964 RESID 112 (A): H 7.662 7.662 7.995 -0.333 RESID 113 (I): N 119.039 119.039 119.145 -0.106 RESID 113 (I): HA 3.227 3.227 3.698 -0.471 RESID 113 (I): CA 63.680 63.680 64.706 -1.026 RESID 113 (I): CB 36.159 36.159 37.473 -1.314 RESID 113 (I): H 8.681 8.681 8.405 0.276 RESID 114 (A): N 120.055 120.055 122.355 -2.300 RESID 114 (A): HA 3.907 3.907 3.899 0.008 RESID 114 (A): CA 52.588 52.588 54.699 -2.111 RESID 114 (A): CB 16.131 16.131 18.312 -2.181 RESID 114 (A): H 7.716 7.716 8.250 -0.534 RESID 115 (K): N 113.845 113.845 118.714 -4.869 RESID 115 (K): HA 4.083 4.083 4.032 0.051 RESID 115 (K): CA 53.955 53.955 58.203 -4.248 RESID 115 (K): CB 31.633 31.633 32.869 -1.236 RESID 115 (K): H 7.248 7.248 8.155 -0.907 RESID 116 (S): N 115.794 115.794 113.510 2.284 RESID 116 (S): HA 4.503 4.503 4.079 0.424 RESID 116 (S): CA 57.848 57.848 59.525 -1.677 RESID 116 (S): CB 63.380 63.380 63.511 -0.131 RESID 116 (S): H 7.124 7.124 8.114 -0.990 RESID 117 (N): N 119.747 119.747 121.136 -1.389 RESID 117 (N): HA 4.522 4.522 4.755 -0.233 RESID 117 (N): CA 49.342 49.342 51.956 -2.614 RESID 117 (N): CB 35.282 35.282 40.009 -4.727 RESID 117 (N): H 8.457 8.457 8.358 0.099 RESID 118 (Q): N 117.591 117.591 118.679 -1.088 RESID 118 (Q): HA 3.777 3.777 3.846 -0.069 RESID 118 (Q): CA 57.184 57.184 59.615 -2.431 RESID 118 (Q): CB 31.541 31.541 27.630 3.911 RESID 118 (Q): H 8.418 8.418 8.714 -0.296 RESID 119 (D): N 119.281 119.281 119.079 0.202 RESID 119 (D): HA 4.290 4.290 4.571 -0.281 RESID 119 (D): CA 54.593 54.593 57.735 -3.142 RESID 119 (D): CB 38.903 38.903 40.334 -1.431 RESID 119 (D): H 7.973 7.973 8.700 -0.727 RESID 120 (H): N 118.871 118.871 117.773 1.098 RESID 120 (H): HA 4.340 4.340 4.109 0.231 RESID 120 (H): CA 55.758 55.758 59.116 -3.358 RESID 120 (H): CB 27.728 27.728 29.653 -1.925 RESID 120 (H): H 8.702 8.702 8.401 0.301 RESID 121 (K): N 120.739 120.739 118.665 2.074 RESID 121 (K): HA 3.768 3.768 3.967 -0.199 RESID 121 (K): CA 59.685 59.685 59.440 0.245 RESID 121 (K): CB 30.924 30.924 31.660 -0.737 RESID 121 (K): H 8.990 8.990 8.773 0.217 RESID 122 (E): N 117.889 117.889 119.596 -1.707 RESID 122 (E): HA 4.062 4.062 4.001 0.061 RESID 122 (E): CA 56.105 56.105 59.477 -3.372 RESID 122 (E): CB 26.691 26.691 29.080 -2.389 RESID 122 (E): H 7.615 7.615 7.882 -0.267 RESID 123 (K): N 119.139 119.139 118.989 0.150 RESID 123 (K): HA 3.959 3.959 4.092 -0.133 RESID 123 (K): CA 56.602 56.602 58.785 -2.183 RESID 123 (K): CB 30.223 30.223 32.010 -1.787 RESID 123 (K): H 7.550 7.550 7.611 -0.061 RESID 124 (I): N 123.103 123.103 119.917 3.186 RESID 124 (I): HA 3.226 3.226 3.538 -0.312 RESID 124 (I): CA 63.684 63.684 65.683 -1.999 RESID 124 (I): CB 34.743 34.743 37.536 -2.793 RESID 124 (I): H 8.356 8.356 7.804 0.552 RESID 125 (R): N 122.162 122.162 119.723 2.439 RESID 125 (R): HA 3.106 3.106 3.857 -0.751 RESID 125 (R): CA 58.024 58.024 59.636 -1.612 RESID 125 (R): CB 31.971 31.971 30.079 1.891 RESID 125 (R): H 7.988 7.988 7.943 0.045 RESID 126 (M): N 115.215 115.215 118.821 -3.606 RESID 126 (M): HA 3.973 3.973 4.084 -0.111 RESID 126 (M): CA 55.896 55.896 59.092 -3.196 RESID 126 (M): CB 29.856 29.856 32.446 -2.590 RESID 126 (M): H 7.455 7.455 7.738 -0.283 RESID 127 (L): N 122.351 122.351 120.907 1.444 RESID 127 (L): HA 3.552 3.552 3.758 -0.206 RESID 127 (L): CA 54.788 54.788 57.906 -3.118 RESID 127 (L): CB 39.278 39.278 41.303 -2.025 RESID 127 (L): H 7.479 7.479 7.820 -0.341 RESID 128 (L): HA 3.883 3.883 3.538 0.345 RESID 128 (L): CA 55.347 55.347 58.236 -2.889 RESID 128 (L): CB 38.809 38.809 41.410 -2.601 RESID 128 (L): H 7.841 7.841 7.991 -0.150 RESID 129 (D): N 116.915 116.915 119.384 -2.469 RESID 129 (D): HA 4.387 4.387 4.347 0.040 RESID 129 (D): CA 52.599 52.599 57.431 -4.832 RESID 129 (D): CB 37.866 37.866 40.744 -2.878 RESID 129 (D): H 7.034 7.034 7.767 -0.733 RESID 130 (I): N 124.155 124.155 120.099 4.056 RESID 130 (I): HA 3.643 3.643 3.656 -0.013 RESID 130 (I): CA 63.376 63.376 65.058 -1.682 RESID 130 (I): CB 34.784 34.784 37.722 -2.938 RESID 130 (I): H 7.671 7.671 7.682 -0.011 RESID 131 (W): N 125.421 125.421 120.721 4.700 RESID 131 (W): H 8.831 8.831 8.055 0.776 RESID 142 (L): HA 7.439 7.439 4.187 3.252 RESID 143 (N): HA 4.483 4.483 4.150 0.333 RESID 143 (N): CA 51.737 51.737 56.395 -4.658 RESID 144 (A): N 121.013 121.013 121.855 -0.842 RESID 144 (A): HA 4.104 4.104 3.979 0.125 RESID 144 (A): CA 52.678 52.678 55.181 -2.503 RESID 144 (A): CB 15.376 15.376 18.832 -3.456 RESID 144 (A): H 8.212 8.212 8.182 0.030 RESID 145 (I): N 117.646 117.646 115.596 2.050 RESID 145 (I): HA 3.828 3.828 3.732 0.096 RESID 145 (I): CA 58.344 58.344 63.139 -4.795 RESID 145 (I): CB 37.142 37.142 36.735 0.407 RESID 145 (I): H 7.183 7.183 7.834 -0.651 RESID 146 (R): N 121.150 121.150 121.303 -0.153 RESID 146 (R): HA 3.902 3.902 3.829 0.073 RESID 146 (R): CA 58.465 58.465 58.568 -0.103 RESID 146 (R): CB 27.783 27.783 30.258 -2.475 RESID 146 (R): H 8.477 8.477 8.276 0.201 RESID 147 (S): N 111.836 111.836 115.754 -3.918 RESID 147 (S): HA 4.162 4.162 4.249 -0.087 RESID 147 (S): CA 58.642 58.642 58.867 -0.225 RESID 147 (S): CB 60.972 60.972 62.782 -1.810 RESID 147 (S): H 8.187 8.187 7.532 0.655 RESID 148 (K): N 118.675 118.675 125.780 -7.105 RESID 148 (K): HA 4.138 4.138 3.868 0.270 RESID 148 (K): CA 56.017 56.017 59.431 -3.414 RESID 148 (K): CB 31.780 31.780 31.831 -0.051 RESID 148 (K): H 7.837 7.837 8.575 -0.738 RESID 149 (C): N 113.256 113.256 118.398 -5.142 RESID 149 (C): HA 4.592 4.592 4.199 0.393 RESID 149 (C): CA 52.012 52.012 61.901 -9.889 RESID 149 (C): H 8.267 8.267 8.200 0.067 RESID 150 (F): N 116.623 116.623 120.895 -4.272 RESID 150 (F): HA 4.944 4.944 4.035 0.909 RESID 150 (F): CA 54.409 54.409 60.940 -6.531 RESID 150 (F): CB 37.053 37.053 37.211 -0.158 RESID 150 (F): H 7.373 7.373 8.682 -1.309 RESID 151 (A): N 122.583 122.583 121.293 1.290 RESID 151 (A): HA 4.179 4.179 3.835 0.344 RESID 151 (A): CA 50.641 50.641 55.257 -4.616 RESID 151 (A): CB 15.939 15.939 18.458 -2.519 RESID 151 (A): H 7.710 7.710 8.569 -0.859 RESID 152 (M): N 118.250 118.250 117.619 0.631 RESID 152 (M): HA 4.262 4.262 4.066 0.196 RESID 152 (M): CA 53.482 53.482 58.510 -5.028 RESID 152 (M): CB 30.488 30.488 32.535 -2.047 RESID 152 (M): H 8.086 8.086 8.042 0.044 RESID 153 (D): N 121.780 121.780 120.090 1.690 RESID 153 (D): HA 4.478 4.478 4.362 0.116 RESID 153 (D): CA 51.626 51.626 57.087 -5.461 RESID 153 (D): CB 38.460 38.460 41.432 -2.973 RESID 153 (D): H 8.299 8.299 7.982 0.317 RESID 154 (L): N 122.337 122.337 115.812 6.525 RESID 154 (L): HA 4.108 4.108 3.907 0.201 RESID 154 (L): CA 52.853 52.853 56.614 -3.760 RESID 154 (L): CB 39.716 39.716 41.424 -1.708 RESID 154 (L): H 8.072 8.072 7.614 0.458 RESID 155 (E): N 119.995 119.995 118.687 1.308 RESID 155 (E): HA 3.995 3.995 3.928 0.067 RESID 155 (E): CA 54.299 54.299 57.112 -2.813 RESID 155 (E): CB 27.634 27.634 29.509 -1.875 RESID 155 (E): H 8.151 8.151 7.781 0.370 RESID 156 (H): N 118.980 118.980 121.939 -2.959 RESID 156 (H): HA 4.220 4.220 4.465 -0.245 RESID 156 (H): CA 53.443 53.443 56.346 -2.903 RESID 156 (H): H 8.007 8.007 7.883 0.124 RESID 157 (H): N 121.956 121.956 119.927 2.029 RESID 157 (H): HA 4.411 4.411 4.304 0.107 RESID 157 (H): CA 53.252 53.252 57.842 -4.590 RESID 157 (H): H 8.580 8.580 8.550 0.030 RESID 158 (H): N 125.474 125.474 121.772 3.702 RESID 158 (H): CA 54.628 54.628 55.692 -1.064 RESID 158 (H): H 7.906 7.906 8.619 -0.713 N HA C CA CB H RESID 5 (D): 1.165 -0.631 ----- -0.685 -2.421 0.473 RESID 6 (D): 0.517 -0.616 ----- 0.550 -4.801 0.832 RESID 7 (F): 2.361 -0.096 ----- -3.350 -2.883 -0.750 RESID 8 (Q): -2.585 -0.238 ----- -3.732 -3.243 -0.240 RESID 9 (N): -0.595 -0.065 ----- -2.936 -2.272 -0.112 RESID 10 (F): 3.525 -0.283 ----- -2.071 -3.251 -0.412 RESID 11 (V): -0.325 -0.553 ----- -2.385 -1.174 -0.721 RESID 12 (A): -2.103 -0.004 ----- -3.248 -2.506 -0.568 RESID 13 (T): 0.159 -0.201 ----- -2.736 -3.465 -0.176 RESID 14 (L): 4.583 0.126 ----- -2.325 -2.250 0.537 RESID 15 (E): -2.350 -0.086 ----- -3.393 -2.131 -0.041 RESID 16 (S): -0.125 -0.048 ----- -2.488 -2.674 -0.470 RESID 17 (F): 1.941 -0.315 ----- -1.880 -2.101 0.000 RESID 18 (K): -1.379 -0.113 ----- -2.119 -2.376 -0.011 RESID 19 (D): -2.812 0.088 ----- -3.757 -2.728 -0.446 RESID 20 (L): 0.349 0.275 ----- -4.638 ----- -0.450 RESID 21 (K): 6.974 -0.078 ----- -0.842 -0.692 0.471 RESID 22 (S): -3.864 -0.113 ----- -2.905 -2.037 0.530 RESID 23 (G): -3.171 ----- ----- -0.338 ----- -1.496 RESID 24 (I): 0.290 -0.271 ----- 0.001 -1.302 0.855 RESID 25 (S): -0.825 0.425 ----- -5.187 -4.618 -3.072 RESID 26 (G): 6.383 ----- ----- -1.866 ----- -0.285 RESID 27 (S): 2.941 0.180 ----- -2.679 -0.476 1.477 RESID 28 (R): 2.761 -0.159 ----- -2.144 -1.528 -0.162 RESID 29 (I): 0.466 0.208 ----- -0.475 -1.741 0.246 RESID 30 (K): 3.967 0.161 ----- -2.840 -2.930 -0.154 RESID 31 (K): 0.797 0.003 ----- -1.641 -1.800 -0.569 RESID 32 (L): -1.087 0.049 ----- -3.208 -1.448 0.282 RESID 33 (T): 0.997 -0.245 ----- -2.616 -1.995 -0.283 RESID 34 (T): 0.824 -0.091 ----- -2.253 -2.203 0.659 RESID 35 (Y): -1.907 0.229 ----- -1.345 -2.218 -0.515 RESID 36 (A): -0.389 0.003 ----- -1.824 -3.463 0.132 RESID 37 (L): 1.656 0.210 ----- -3.508 -1.659 0.253 RESID 38 (D): 2.259 0.264 ----- -3.712 -1.957 -0.432 RESID 39 (H): 0.648 -0.027 ----- -1.629 -3.382 -0.438 RESID 40 (I): -1.080 -0.489 ----- 0.796 -1.117 -0.611 RESID 41 (D): -3.616 -0.383 ----- -0.314 -3.511 -0.031 RESID 42 (I): 0.766 0.062 ----- -2.118 -3.680 0.221 RESID 43 (E): -2.139 -0.019 ----- -2.852 -4.466 0.261 RESID 44 (S): -2.372 -0.168 ----- -2.167 -2.732 0.118 RESID 45 (K): -0.527 -0.071 ----- -2.755 -1.237 -0.981 RESID 46 (I): -0.507 -0.136 ----- -1.617 -0.650 -0.572 RESID 47 (I): -0.961 0.097 ----- -5.625 -4.244 1.194 RESID 48 (S): -2.154 -0.213 ----- -2.408 -2.563 -1.265 RESID 49 (L): -3.207 0.016 ----- -2.748 -2.261 -0.760 RESID 50 (I): -2.071 0.565 ----- -2.232 ----- 0.287 RESID 51 (I): 3.185 -0.125 ----- -2.170 -2.050 0.073 RESID 52 (D): -0.104 -0.034 ----- -3.154 -3.408 -0.419 RESID 53 (Y): -1.717 -0.165 ----- -1.473 -2.442 -0.523 RESID 54 (S): -4.463 0.058 ----- -2.157 -1.391 -0.649 RESID 55 (R): -6.375 0.551 ----- -1.622 -1.419 0.451 RESID 56 (L): -2.688 0.128 ----- -3.996 -1.465 0.119 RESID 57 (C): 2.528 -0.030 ----- -4.197 -3.979 0.286 RESID 58 (P): ----- -0.067 ----- -4.115 -1.875 ----- RESID 59 (D): 7.050 -0.399 ----- -2.132 -2.204 0.164 RESID 60 (S): -4.635 -0.091 ----- -4.129 -0.945 -0.427 RESID 61 (H): 2.008 0.373 ----- -4.073 0.924 -0.477 RESID 62 (K): 2.838 0.459 ----- -3.474 -1.434 0.656 RESID 63 (L): -1.912 -0.440 ----- -0.661 -3.035 0.822 RESID 64 (G): -0.720 ----- ----- -2.208 ----- 0.188 RESID 65 (S): -0.478 -0.156 ----- -2.477 4.228 -0.153 RESID 66 (L): 2.399 0.218 ----- -4.601 -3.892 -0.286 RESID 67 (Y): 3.738 0.289 ----- -6.979 -3.580 -0.108 RESID 68 (I): 0.878 -0.283 ----- -1.825 -1.839 -0.372 RESID 69 (I): -1.183 -0.169 ----- -2.524 -1.605 -1.829 RESID 70 (D): -1.822 0.131 ----- -2.232 0.535 0.743 RESID 71 (S): -6.253 -0.034 ----- -3.233 -1.619 0.035 RESID 72 (I): -3.411 -0.226 ----- -1.346 -1.598 0.090 RESID 73 (G): -0.030 ----- ----- -2.213 ----- 0.479 RESID 74 (R): -4.705 0.154 ----- -0.540 -2.278 0.466 RESID 75 (A): 1.830 0.251 ----- -2.434 -3.058 -0.176 RESID 76 (Y): 1.152 0.410 ----- -5.067 -3.845 0.212 RESID 77 (L): 3.189 0.051 ----- -3.285 -1.716 0.268 RESID 78 (D): 1.772 0.050 ----- -2.964 -2.699 -0.147 RESID 79 (E): 1.263 0.072 ----- -2.817 -2.044 -0.604 RESID 80 (T): -3.523 0.271 ----- -3.388 -1.439 0.106 RESID 81 (R): 0.141 0.071 ----- -3.940 ----- -0.730 RESID 82 (S): -0.868 0.120 ----- -4.752 9.122 -0.372 RESID 83 (N): 1.332 -0.002 ----- -4.701 ----- -0.115 RESID 84 (S): 5.311 -0.260 ----- -1.564 ----- 0.435 RESID 85 (N): 0.712 -0.152 ----- -1.662 ----- -0.345 RESID 86 (S): 1.240 -0.212 ----- -2.542 ----- 0.225 RESID 87 (S): -2.510 -0.332 ----- -1.820 ----- 0.423 RESID 88 (S): 6.600 ----- ----- -2.834 ----- 0.133 RESID 89 (N): -3.016 ----- ----- 5.001 ----- -0.281 RESID 90 (K): 12.258 ----- ----- -1.228 ----- -0.804 RESID 91 (P): ----- -0.986 ----- -2.776 -3.793 ----- RESID 92 (G): 7.424 ----- ----- -2.355 ----- 1.437 RESID 93 (T): -3.652 -0.598 ----- -4.031 0.250 -0.288 RESID 94 (C): 0.708 -0.166 ----- -2.076 -1.680 0.080 RESID 95 (A): -3.763 -0.028 ----- -2.425 -2.110 -0.201 RESID 96 (H): -0.777 -0.051 ----- -1.746 -2.285 -0.706 RESID 97 (A): 0.752 -0.158 ----- -2.464 -0.951 -1.297 RESID 98 (I): -3.430 -0.164 ----- -2.995 -1.802 -0.334 RESID 99 (N): 2.267 -0.064 ----- -2.552 -2.047 -0.249 RESID 100 (T): 0.802 -0.405 ----- -2.336 -2.760 -0.052 RESID 101 (L): ----- -0.224 ----- -3.617 -0.545 -0.707 RESID 102 (G): 2.293 ----- ----- -0.980 ----- 0.252 RESID 103 (E): -2.876 -0.298 ----- -2.095 -2.845 -0.208 RESID 104 (V): -5.836 0.373 ----- -4.075 -2.396 -0.929 RESID 105 (I): 1.031 0.117 ----- -6.109 -2.453 -1.344 RESID 106 (Q): 1.847 -0.306 ----- -0.915 -0.503 -0.012 RESID 107 (E): 1.636 -0.210 ----- -2.146 -2.374 -0.346 RESID 108 (L): -4.648 -0.062 ----- -3.100 -3.164 0.469 RESID 109 (L): -0.773 -0.032 ----- -3.220 -0.497 0.201 RESID 110 (S): -1.315 0.023 ----- -1.720 -2.111 -0.155 RESID 111 (D): -1.684 0.083 ----- -2.357 -0.697 -0.323 RESID 112 (A): -5.912 -0.343 ----- -2.520 -0.964 -0.333 RESID 113 (I): -0.106 -0.471 ----- -1.026 -1.314 0.276 RESID 114 (A): -2.300 0.008 ----- -2.111 -2.181 -0.534 RESID 115 (K): -4.869 0.051 ----- -4.248 -1.236 -0.907 RESID 116 (S): 2.284 0.424 ----- -1.677 -0.131 -0.990 RESID 117 (N): -1.389 -0.233 ----- -2.614 -4.727 0.099 RESID 118 (Q): -1.088 -0.069 ----- -2.431 3.911 -0.296 RESID 119 (D): 0.202 -0.281 ----- -3.142 -1.431 -0.727 RESID 120 (H): 1.098 0.231 ----- -3.358 -1.925 0.301 RESID 121 (K): 2.074 -0.199 ----- 0.245 -0.737 0.217 RESID 122 (E): -1.707 0.061 ----- -3.372 -2.389 -0.267 RESID 123 (K): 0.150 -0.133 ----- -2.183 -1.787 -0.061 RESID 124 (I): 3.186 -0.312 ----- -1.999 -2.793 0.552 RESID 125 (R): 2.439 -0.751 ----- -1.612 1.891 0.045 RESID 126 (M): -3.606 -0.111 ----- -3.196 -2.590 -0.283 RESID 127 (L): 1.444 -0.206 ----- -3.118 -2.025 -0.341 RESID 128 (L): ----- 0.345 ----- -2.889 -2.601 -0.150 RESID 129 (D): -2.469 0.040 ----- -4.832 -2.878 -0.733 RESID 130 (I): 4.056 -0.013 ----- -1.682 -2.938 -0.011 RESID 131 (W): 4.700 ----- ----- ----- ----- 0.776 RESID 142 (L): ----- 3.252 ----- ----- ----- ----- RESID 143 (N): ----- 0.333 ----- -4.658 ----- ----- RESID 144 (A): -0.842 0.125 ----- -2.503 -3.456 0.030 RESID 145 (I): 2.050 0.096 ----- -4.795 0.407 -0.651 RESID 146 (R): -0.153 0.073 ----- -0.103 -2.475 0.201 RESID 147 (S): -3.918 -0.087 ----- -0.225 -1.810 0.655 RESID 148 (K): -7.105 0.270 ----- -3.414 -0.051 -0.738 RESID 149 (C): -5.142 0.393 ----- -9.889 ----- 0.067 RESID 150 (F): -4.272 0.909 ----- -6.531 -0.158 -1.309 RESID 151 (A): 1.290 0.344 ----- -4.616 -2.519 -0.859 RESID 152 (M): 0.631 0.196 ----- -5.028 -2.047 0.044 RESID 153 (D): 1.690 0.116 ----- -5.461 -2.973 0.317 RESID 154 (L): 6.525 0.201 ----- -3.760 -1.708 0.458 RESID 155 (E): 1.308 0.067 ----- -2.813 -1.875 0.370 RESID 156 (H): -2.959 -0.245 ----- -2.903 ----- 0.124 RESID 157 (H): 2.029 0.107 ----- -4.590 ----- 0.030 RESID 158 (H): 3.702 ----- ----- -1.064 ----- -0.713 DATA CS_STAT_INFO N RMS: 3.137 ppm Count: 138 Average Difference: 0.013 +/- 3.149 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 146 Average Difference: -0.005 +/- 0.407 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: 3.145 ppm Count: 143 Average Difference: 2.687 +/- 1.641 ppm DATA CS_STAT_INFO CB RMS: 2.558 ppm Count: 120 Average Difference: 1.888 +/- 1.733 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 140 Average Difference: 0.141 +/- 0.606 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (D): HA 4.315 4.315 4.824 -0.509 RESID 4 (D): CA 51.714 51.714 55.136 -3.422 RESID 5 (D): N 120.880 120.880 120.097 0.783 RESID 5 (D): HA 4.454 4.454 5.016 -0.562 RESID 5 (D): CA 52.575 52.575 53.963 -1.388 RESID 5 (D): CB 38.724 38.724 41.540 -2.816 RESID 5 (D): H 8.277 8.277 8.344 -0.067 RESID 6 (D): N 120.876 120.876 119.816 1.060 RESID 6 (D): HA 4.482 4.482 4.829 -0.347 RESID 6 (D): CA 52.962 52.962 53.842 -0.880 RESID 6 (D): CB 38.558 38.558 42.880 -4.322 RESID 6 (D): H 8.497 8.497 8.007 0.490 RESID 7 (F): N 122.789 122.789 120.113 2.676 RESID 7 (F): HA 4.109 4.109 4.301 -0.192 RESID 7 (F): CA 58.870 58.870 61.360 -2.490 RESID 7 (F): CB 36.667 36.667 39.541 -2.874 RESID 7 (F): H 8.337 8.337 9.021 -0.684 RESID 8 (Q): N 116.255 116.255 119.512 -3.257 RESID 8 (Q): HA 3.749 3.749 3.834 -0.085 RESID 8 (Q): CA 55.726 55.726 59.682 -3.956 RESID 8 (Q): CB 24.788 24.788 28.045 -3.257 RESID 8 (Q): H 8.488 8.488 8.708 -0.220 RESID 9 (N): N 118.242 118.242 118.085 0.157 RESID 9 (N): HA 4.314 4.314 4.312 0.002 RESID 9 (N): CA 53.575 53.575 56.112 -2.537 RESID 9 (N): CB 36.253 36.253 38.374 -2.121 RESID 9 (N): H 7.801 7.801 7.747 0.054 RESID 10 (F): N 124.982 124.982 121.219 3.763 RESID 10 (F): HA 3.454 3.454 3.674 -0.220 RESID 10 (F): CA 58.994 58.994 60.697 -1.703 RESID 10 (F): CB 35.035 35.035 38.135 -3.100 RESID 10 (F): H 6.924 6.924 6.926 -0.002 RESID 11 (V): N 118.513 118.513 118.528 -0.015 RESID 11 (V): HA 2.834 2.834 3.091 -0.257 RESID 11 (V): CA 64.231 64.231 66.118 -1.887 RESID 11 (V): CB 30.078 30.078 30.816 -0.738 RESID 11 (V): H 7.448 7.448 7.854 -0.406 RESID 12 (A): N 119.214 119.214 121.363 -2.149 RESID 12 (A): HA 3.884 3.884 3.830 0.054 RESID 12 (A): CA 52.426 52.426 55.683 -3.257 RESID 12 (A): CB 15.649 15.649 18.066 -2.417 RESID 12 (A): H 8.028 8.028 8.525 -0.497 RESID 13 (T): N 116.435 116.435 115.835 0.600 RESID 13 (T): HA 3.624 3.624 3.848 -0.224 RESID 13 (T): CA 64.041 64.041 66.174 -2.133 RESID 13 (T): CB 65.118 65.118 68.241 -3.123 RESID 13 (T): H 7.638 7.638 7.789 -0.151 RESID 14 (L): N 126.284 126.284 121.804 4.480 RESID 14 (L): HA 3.630 3.630 3.571 0.059 RESID 14 (L): CA 55.487 55.487 57.909 -2.422 RESID 14 (L): CB 38.852 38.852 41.215 -2.363 RESID 14 (L): H 7.975 7.975 7.521 0.454 RESID 15 (E): N 116.145 116.145 118.296 -2.151 RESID 15 (E): HA 3.817 3.817 3.870 -0.053 RESID 15 (E): CA 56.394 56.394 59.713 -3.319 RESID 15 (E): CB 26.908 26.908 29.003 -2.095 RESID 15 (E): H 8.503 8.503 8.540 -0.037 RESID 16 (S): N 114.452 114.452 114.495 -0.043 RESID 16 (S): HA 4.196 4.196 4.224 -0.028 RESID 16 (S): CA 58.515 58.515 61.047 -2.532 RESID 16 (S): CB 60.155 60.155 62.834 -2.679 RESID 16 (S): H 7.643 7.643 8.015 -0.372 RESID 17 (F): N 124.020 124.020 122.187 1.833 RESID 17 (F): HA 3.824 3.824 4.146 -0.322 RESID 17 (F): CA 59.335 59.335 60.880 -1.544 RESID 17 (F): CB 36.854 36.854 38.895 -2.041 RESID 17 (F): H 8.082 8.082 8.051 0.031 RESID 18 (K): N 116.570 116.570 117.898 -1.328 RESID 18 (K): HA 3.947 3.947 4.102 -0.155 RESID 18 (K): CA 56.855 56.855 58.513 -1.658 RESID 18 (K): CB 29.452 29.452 31.889 -2.437 RESID 18 (K): H 7.849 7.849 7.938 -0.089 RESID 19 (D): N 116.332 116.332 119.837 -3.505 RESID 19 (D): HA 4.539 4.539 4.460 0.079 RESID 19 (D): CA 52.157 52.157 55.708 -3.551 RESID 19 (D): CB 38.703 38.703 41.401 -2.698 RESID 19 (D): H 7.276 7.276 7.820 -0.544 RESID 20 (L): N 119.769 119.769 119.411 0.358 RESID 20 (L): HA 4.399 4.399 4.127 0.272 RESID 20 (L): CA 50.999 50.999 55.492 -4.493 RESID 20 (L): H 7.226 7.226 7.445 -0.219 RESID 21 (K): N 126.041 126.041 119.992 6.049 RESID 21 (K): HA 4.063 4.063 4.048 0.015 RESID 21 (K): CA 56.849 56.849 58.624 -1.775 RESID 21 (K): CB 31.634 31.634 32.469 -0.835 RESID 21 (K): H 9.203 9.203 8.583 0.620 RESID 22 (S): N 109.885 109.885 113.345 -3.460 RESID 22 (S): HA 4.322 4.322 4.461 -0.139 RESID 22 (S): CA 55.254 55.254 58.335 -3.081 RESID 22 (S): CB 62.254 62.254 64.723 -2.469 RESID 22 (S): H 8.607 8.607 7.862 0.745 RESID 23 (G): N 106.286 106.286 107.714 -1.428 RESID 23 (G): CA 43.980 43.980 45.010 -1.030 RESID 23 (G): H 6.619 6.619 7.908 -1.289 RESID 24 (I): N 118.883 118.883 117.948 0.935 RESID 24 (I): HA 3.984 3.984 4.211 -0.227 RESID 24 (I): CA 59.167 59.167 60.016 -0.848 RESID 24 (I): CB 39.646 39.646 41.502 -1.856 RESID 24 (I): H 7.929 7.929 7.413 0.516 RESID 25 (S): N 117.952 117.952 120.766 -2.814 RESID 25 (S): HA 5.093 5.093 4.623 0.470 RESID 25 (S): CA 52.534 52.534 58.552 -6.018 RESID 25 (S): CB 61.938 61.938 66.234 -4.296 RESID 25 (S): H 5.660 5.660 8.852 -3.192 RESID 26 (G): N 120.266 120.266 114.075 6.191 RESID 26 (G): CA 45.487 45.487 47.336 -1.849 RESID 26 (G): H 8.596 8.596 8.666 -0.070 RESID 27 (S): N 120.500 120.500 116.386 4.114 RESID 27 (S): HA 4.410 4.410 4.133 0.277 RESID 27 (S): CA 58.793 58.793 61.831 -3.038 RESID 27 (S): CB 62.224 62.224 63.127 -0.903 RESID 27 (S): H 9.846 9.846 8.207 1.639 RESID 28 (R): N 123.779 123.779 119.745 4.034 RESID 28 (R): HA 3.885 3.885 3.876 0.009 RESID 28 (R): CA 56.840 56.840 59.486 -2.646 RESID 28 (R): CB 28.114 28.114 29.642 -1.528 RESID 28 (R): H 8.034 8.034 8.183 -0.149 RESID 29 (I): N 120.700 120.700 120.093 0.607 RESID 29 (I): HA 3.472 3.472 3.245 0.227 RESID 29 (I): CA 64.629 64.629 65.121 -0.492 RESID 29 (I): CB 35.668 35.668 37.171 -1.503 RESID 29 (I): H 8.374 8.374 7.564 0.810 RESID 30 (K): N 124.209 124.209 119.973 4.236 RESID 30 (K): HA 4.028 4.028 3.896 0.132 RESID 30 (K): CA 57.401 57.401 59.910 -2.509 RESID 30 (K): CB 29.280 29.280 31.983 -2.703 RESID 30 (K): H 8.231 8.231 8.392 -0.161 RESID 31 (K): N 120.422 120.422 119.434 0.988 RESID 31 (K): HA 4.038 4.038 4.045 -0.007 RESID 31 (K): CA 57.618 57.618 59.225 -1.607 RESID 31 (K): CB 30.169 30.169 32.029 -1.859 RESID 31 (K): H 7.449 7.449 7.725 -0.276 RESID 32 (L): N 118.348 118.348 119.500 -1.152 RESID 32 (L): HA 4.061 4.061 4.113 -0.052 RESID 32 (L): CA 55.410 55.410 58.737 -3.327 RESID 32 (L): CB 39.782 39.782 41.355 -1.573 RESID 32 (L): H 8.186 8.186 7.965 0.221 RESID 33 (T): N 116.500 116.500 115.829 0.671 RESID 33 (T): HA 3.662 3.662 3.912 -0.250 RESID 33 (T): CA 64.726 64.726 67.559 -2.833 RESID 33 (T): CB 66.097 66.097 68.358 -2.261 RESID 33 (T): H 8.066 8.066 8.540 -0.474 RESID 34 (T): N 119.029 119.029 117.770 1.259 RESID 34 (T): HA 3.759 3.759 3.898 -0.139 RESID 34 (T): CA 64.291 64.291 66.652 -2.361 RESID 34 (T): CB 66.733 66.733 68.961 -2.228 RESID 34 (T): H 8.685 8.685 8.118 0.567 RESID 35 (Y): N 120.298 120.298 122.194 -1.896 RESID 35 (Y): HA 4.202 4.202 3.887 0.315 RESID 35 (Y): CA 60.154 60.154 61.907 -1.753 RESID 35 (Y): CB 36.010 36.010 38.190 -2.180 RESID 35 (Y): H 7.663 7.663 8.169 -0.506 RESID 36 (A): N 121.480 121.480 121.906 -0.426 RESID 36 (A): HA 3.912 3.912 3.964 -0.052 RESID 36 (A): CA 53.136 53.136 55.167 -2.031 RESID 36 (A): CB 14.873 14.873 18.416 -3.543 RESID 36 (A): H 8.543 8.543 8.564 -0.021 RESID 37 (L): N 120.767 120.767 119.006 1.761 RESID 37 (L): HA 4.103 4.103 3.900 0.203 RESID 37 (L): CA 54.840 54.840 58.452 -3.611 RESID 37 (L): CB 40.182 40.182 41.877 -1.695 RESID 37 (L): H 8.351 8.351 8.180 0.171 RESID 38 (D): N 119.008 119.008 117.282 1.726 RESID 38 (D): HA 4.456 4.456 4.281 0.175 RESID 38 (D): CA 52.140 52.140 56.131 -3.991 RESID 38 (D): CB 38.899 38.899 41.007 -2.108 RESID 38 (D): H 7.557 7.557 8.023 -0.466 RESID 39 (H): N 118.142 118.142 117.519 0.623 RESID 39 (H): HA 4.625 4.625 4.687 -0.062 RESID 39 (H): CA 52.146 52.146 53.879 -1.733 RESID 39 (H): CB 25.506 25.506 29.195 -3.689 RESID 39 (H): H 7.094 7.094 7.780 -0.686 RESID 40 (I): N 121.885 121.885 122.684 -0.799 RESID 40 (I): HA 3.426 3.426 3.927 -0.501 RESID 40 (I): CA 62.593 62.593 61.432 1.161 RESID 40 (I): CB 36.173 36.173 37.258 -1.085 RESID 40 (I): H 7.630 7.630 8.189 -0.559 RESID 41 (D): N 114.814 114.814 118.424 -3.610 RESID 41 (D): HA 4.186 4.186 4.603 -0.417 RESID 41 (D): CA 54.016 54.016 54.372 -0.356 RESID 41 (D): CB 36.836 36.836 40.525 -3.689 RESID 41 (D): H 8.433 8.433 8.475 -0.042 RESID 42 (I): N 113.793 113.793 112.766 1.027 RESID 42 (I): HA 4.712 4.712 4.622 0.090 RESID 42 (I): CA 58.241 58.241 60.508 -2.267 RESID 42 (I): CB 34.896 34.896 38.505 -3.610 RESID 42 (I): H 7.447 7.447 7.266 0.181 RESID 43 (E): N 120.845 120.845 123.076 -2.231 RESID 43 (E): HA 4.046 4.046 4.101 -0.055 RESID 43 (E): CA 56.768 56.768 59.623 -2.855 RESID 43 (E): CB 24.017 24.017 28.556 -4.540 RESID 43 (E): H 8.195 8.195 7.976 0.219 RESID 44 (S): N 113.781 113.781 116.241 -2.460 RESID 44 (S): HA 3.944 3.944 4.052 -0.108 RESID 44 (S): CA 59.590 59.590 62.152 -2.562 RESID 44 (S): CB 59.878 59.878 62.742 -2.864 RESID 44 (S): H 8.728 8.728 8.649 0.079 RESID 45 (K): N 121.258 121.258 121.609 -0.351 RESID 45 (K): HA 4.079 4.079 4.035 0.044 RESID 45 (K): CA 56.190 56.190 58.791 -2.601 RESID 45 (K): CB 30.477 30.477 31.233 -0.756 RESID 45 (K): H 7.329 7.329 8.247 -0.918 RESID 46 (I): N 121.022 121.022 121.727 -0.705 RESID 46 (I): HA 3.363 3.363 3.917 -0.554 RESID 46 (I): CA 63.257 63.257 65.134 -1.877 RESID 46 (I): CB 36.892 36.892 37.722 -0.830 RESID 46 (I): H 7.360 7.360 8.008 -0.648 RESID 47 (I): N 118.543 118.543 119.298 -0.755 RESID 47 (I): HA 3.739 3.739 3.649 0.090 RESID 47 (I): CA 58.657 58.657 64.225 -5.569 RESID 47 (I): CB 32.128 32.128 36.342 -4.214 RESID 47 (I): H 9.378 9.378 8.283 1.095 RESID 48 (S): N 113.001 113.001 115.458 -2.457 RESID 48 (S): HA 4.016 4.016 4.219 -0.203 RESID 48 (S): CA 59.574 59.574 62.242 -2.668 RESID 48 (S): CB 60.341 60.341 63.164 -2.823 RESID 48 (S): H 7.382 7.382 8.486 -1.104 RESID 49 (L): N 120.059 120.059 123.320 -3.261 RESID 49 (L): HA 4.170 4.170 4.164 0.006 RESID 49 (L): CA 55.666 55.666 58.363 -2.697 RESID 49 (L): CB 39.750 39.750 42.130 -2.381 RESID 49 (L): H 7.477 7.477 8.269 -0.792 RESID 50 (I): N 115.429 115.429 117.524 -2.095 RESID 50 (I): HA 4.093 4.093 3.512 0.581 RESID 50 (I): CA 62.804 62.804 65.067 -2.263 RESID 50 (I): H 8.081 8.081 7.883 0.198 RESID 51 (I): N 125.106 125.106 121.647 3.459 RESID 51 (I): HA 3.455 3.455 3.601 -0.146 RESID 51 (I): CA 64.148 64.148 66.108 -1.960 RESID 51 (I): CB 35.719 35.719 37.778 -2.059 RESID 51 (I): H 8.194 8.194 8.160 0.034 RESID 52 (D): N 119.519 119.519 120.147 -0.628 RESID 52 (D): HA 4.244 4.244 4.297 -0.053 RESID 52 (D): CA 54.984 54.984 57.839 -2.855 RESID 52 (D): CB 37.865 37.865 41.172 -3.307 RESID 52 (D): H 7.850 7.850 8.393 -0.543 RESID 53 (Y): N 118.402 118.402 120.468 -2.066 RESID 53 (Y): HA 3.892 3.892 4.052 -0.160 RESID 53 (Y): CA 59.745 59.745 61.065 -1.320 RESID 53 (Y): CB 35.864 35.864 38.389 -2.525 RESID 53 (Y): H 8.260 8.260 8.784 -0.524 RESID 54 (S): N 111.626 111.626 116.469 -4.843 RESID 54 (S): HA 4.058 4.058 3.929 0.129 RESID 54 (S): CA 58.733 58.733 61.044 -2.311 RESID 54 (S): CB 62.430 62.430 63.511 -1.081 RESID 54 (S): H 7.316 7.316 7.995 -0.679 RESID 55 (R): N 114.937 114.937 121.624 -6.687 RESID 55 (R): HA 4.172 4.172 3.682 0.490 RESID 55 (R): CA 56.273 56.273 57.947 -1.673 RESID 55 (R): CB 28.250 28.250 29.692 -1.442 RESID 55 (R): H 7.901 7.901 7.485 0.416 RESID 56 (L): N 116.307 116.307 120.109 -3.802 RESID 56 (L): HA 4.203 4.203 4.009 0.194 RESID 56 (L): CA 52.800 52.800 56.722 -3.922 RESID 56 (L): CB 40.868 40.868 42.020 -1.152 RESID 56 (L): H 7.802 7.802 7.616 0.186 RESID 57 (C): N 119.062 119.062 117.653 1.409 RESID 57 (C): HA 4.240 4.240 4.225 0.015 RESID 57 (C): CA 53.750 53.750 59.563 -5.813 RESID 57 (C): CB 22.076 22.076 27.833 -5.757 RESID 57 (C): H 7.717 7.717 7.411 0.306 RESID 58 (P): HA 4.345 4.345 4.379 -0.034 RESID 58 (P): CA 60.482 60.482 64.963 -4.481 RESID 58 (P): CB 30.160 30.160 32.072 -1.912 RESID 59 (D): N 123.671 123.671 116.551 7.120 RESID 59 (D): HA 3.917 3.917 4.232 -0.315 RESID 59 (D): CA 55.814 55.814 57.985 -2.171 RESID 59 (D): CB 36.924 36.924 39.500 -2.576 RESID 59 (D): H 8.696 8.696 8.641 0.055 RESID 60 (S): N 110.600 110.600 116.333 -5.733 RESID 60 (S): HA 4.103 4.103 3.978 0.125 RESID 60 (S): CA 57.379 57.379 61.463 -4.084 RESID 60 (S): CB 61.562 61.562 62.398 -0.836 RESID 60 (S): H 8.119 8.119 8.412 -0.293 RESID 61 (H): N 122.391 122.391 120.615 1.776 RESID 61 (H): HA 4.633 4.633 4.191 0.442 RESID 61 (H): CA 54.714 54.714 58.960 -4.246 RESID 61 (H): CB 29.942 29.942 29.174 0.768 RESID 61 (H): H 8.123 8.123 8.575 -0.452 RESID 62 (K): N 121.665 121.665 119.397 2.268 RESID 62 (K): HA 3.695 3.695 3.254 0.441 RESID 62 (K): CA 55.760 55.760 59.148 -3.388 RESID 62 (K): CB 30.296 30.296 31.741 -1.445 RESID 62 (K): H 7.512 7.512 6.718 0.794 RESID 63 (L): N 117.792 117.792 119.744 -1.952 RESID 63 (L): HA 3.458 3.458 3.808 -0.350 RESID 63 (L): CA 56.625 56.625 57.020 -0.395 RESID 63 (L): CB 38.049 38.049 40.483 -2.434 RESID 63 (L): H 8.136 8.136 7.225 0.911 RESID 64 (G): N 105.340 105.340 106.259 -0.919 RESID 64 (G): CA 45.547 45.547 47.742 -2.195 RESID 64 (G): H 8.616 8.616 8.420 0.196 RESID 65 (S): N 117.745 117.745 118.128 -0.383 RESID 65 (S): HA 4.265 4.265 4.449 -0.184 RESID 65 (S): CA 58.998 58.998 61.625 -2.627 RESID 65 (S): CB 67.350 67.350 63.242 4.107 RESID 65 (S): H 7.894 7.894 8.076 -0.182 RESID 66 (L): N 124.161 124.161 121.572 2.589 RESID 66 (L): HA 4.301 4.301 3.968 0.333 RESID 66 (L): CA 54.055 54.055 58.533 -4.478 RESID 66 (L): CB 38.107 38.107 41.809 -3.702 RESID 66 (L): H 7.407 7.407 7.625 -0.218 RESID 67 (Y): N 121.466 121.466 117.332 4.134 RESID 67 (Y): HA 4.544 4.544 4.255 0.289 RESID 67 (Y): CA 53.439 53.439 60.940 -7.501 RESID 67 (Y): CB 34.181 34.181 37.628 -3.447 RESID 67 (Y): H 8.001 8.001 7.781 0.220 RESID 68 (I): N 121.357 121.357 120.490 0.867 RESID 68 (I): HA 3.235 3.235 3.545 -0.310 RESID 68 (I): CA 64.382 64.382 66.047 -1.665 RESID 68 (I): CB 36.080 36.080 37.898 -1.818 RESID 68 (I): H 7.811 7.811 8.043 -0.232 RESID 69 (I): N 117.955 117.955 119.480 -1.525 RESID 69 (I): HA 3.349 3.349 3.530 -0.181 RESID 69 (I): CA 63.413 63.413 65.540 -2.127 RESID 69 (I): CB 35.919 35.919 37.575 -1.656 RESID 69 (I): H 6.886 6.886 8.442 -1.556 RESID 70 (D): N 118.932 118.932 120.061 -1.129 RESID 70 (D): HA 4.396 4.396 3.849 0.547 RESID 70 (D): CA 56.035 56.035 57.665 -1.630 RESID 70 (D): CB 41.589 41.589 40.995 0.594 RESID 70 (D): H 9.100 9.100 8.210 0.890 RESID 71 (S): N 110.354 110.354 115.648 -5.294 RESID 71 (S): HA 4.104 4.104 4.081 0.023 RESID 71 (S): CA 58.746 58.746 61.788 -3.042 RESID 71 (S): CB 61.136 61.136 63.226 -2.090 RESID 71 (S): H 7.938 7.938 7.787 0.151 RESID 72 (I): N 117.565 117.565 120.940 -3.375 RESID 72 (I): HA 3.265 3.265 3.577 -0.312 RESID 72 (I): CA 63.649 63.649 64.624 -0.975 RESID 72 (I): CB 35.764 35.764 37.468 -1.704 RESID 72 (I): H 7.912 7.912 7.724 0.188 RESID 73 (G): N 107.350 107.350 108.173 -0.823 RESID 73 (G): CA 44.747 44.747 47.044 -2.297 RESID 73 (G): H 8.847 8.847 8.345 0.502 RESID 74 (R): N 118.068 118.068 122.161 -4.093 RESID 74 (R): HA 3.950 3.950 3.836 0.114 RESID 74 (R): CA 59.172 59.172 58.912 0.260 RESID 74 (R): CB 27.672 27.672 29.499 -1.827 RESID 74 (R): H 8.705 8.705 7.799 0.906 RESID 75 (A): N 123.817 123.817 122.772 1.045 RESID 75 (A): HA 4.216 4.216 4.032 0.184 RESID 75 (A): CA 52.862 52.862 54.988 -2.126 RESID 75 (A): CB 15.401 15.401 18.578 -3.177 RESID 75 (A): H 7.673 7.673 8.039 -0.366 RESID 76 (Y): N 119.918 119.918 118.893 1.025 RESID 76 (Y): HA 4.537 4.537 4.220 0.317 RESID 76 (Y): CA 55.093 55.093 60.021 -4.928 RESID 76 (Y): CB 33.803 33.803 37.846 -4.043 RESID 76 (Y): H 8.659 8.659 8.388 0.271 RESID 77 (L): N 123.387 123.387 120.305 3.082 RESID 77 (L): HA 3.814 3.814 3.900 -0.086 RESID 77 (L): CA 55.175 55.175 58.582 -3.407 RESID 77 (L): CB 39.874 39.874 41.775 -1.901 RESID 77 (L): H 8.756 8.756 8.545 0.211 RESID 78 (D): N 120.181 120.181 118.396 1.785 RESID 78 (D): HA 4.295 4.295 4.268 0.027 RESID 78 (D): CA 54.803 54.803 57.806 -3.003 RESID 78 (D): CB 37.823 37.823 40.649 -2.826 RESID 78 (D): H 7.891 7.891 8.162 -0.271 RESID 79 (E): N 120.503 120.503 119.154 1.349 RESID 79 (E): HA 4.018 4.018 4.030 -0.012 RESID 79 (E): CA 56.474 56.474 59.139 -2.665 RESID 79 (E): CB 27.204 27.204 29.318 -2.114 RESID 79 (E): H 7.502 7.502 7.993 -0.491 RESID 80 (T): N 111.013 111.013 115.652 -4.639 RESID 80 (T): HA 4.151 4.151 3.926 0.225 RESID 80 (T): CA 61.984 61.984 65.732 -3.748 RESID 80 (T): CB 67.420 67.420 68.818 -1.398 RESID 80 (T): H 7.883 7.883 7.995 -0.112 RESID 81 (R): N 120.172 120.172 121.293 -1.121 RESID 81 (R): HA 4.079 4.079 4.032 0.047 RESID 81 (R): CA 55.137 55.137 58.901 -3.764 RESID 81 (R): H 7.471 7.471 8.262 -0.791 RESID 82 (S): N 113.571 113.571 112.696 0.875 RESID 82 (S): HA 4.329 4.329 4.304 0.025 RESID 82 (S): CA 56.193 56.193 60.705 -4.512 RESID 82 (S): CB 72.312 72.312 63.369 8.943 RESID 82 (S): H 7.744 7.744 7.926 -0.182 RESID 83 (N): N 119.990 119.990 117.337 2.653 RESID 83 (N): HA 4.742 4.742 4.834 -0.092 RESID 83 (N): CA 50.163 50.163 53.586 -3.423 RESID 83 (N): H 7.792 7.792 7.877 -0.085 RESID 84 (S): N 116.799 116.799 112.399 4.400 RESID 84 (S): HA 4.291 4.291 4.635 -0.344 RESID 84 (S): CA 56.325 56.325 57.235 -0.910 RESID 84 (S): H 8.352 8.352 8.128 0.224 RESID 85 (N): N 120.087 120.087 119.008 1.079 RESID 85 (N): HA 4.667 4.667 5.177 -0.510 RESID 85 (N): CA 50.808 50.808 52.356 -1.548 RESID 85 (N): H 8.362 8.362 8.270 0.092 RESID 86 (S): N 116.068 116.068 113.241 2.827 RESID 86 (S): HA 4.362 4.362 4.695 -0.333 RESID 86 (S): CA 55.853 55.853 56.773 -0.920 RESID 86 (S): H 8.102 8.102 8.028 0.074 RESID 87 (S): N 117.615 117.615 115.769 1.846 RESID 87 (S): HA 4.302 4.302 4.503 -0.201 RESID 87 (S): CA 55.608 55.608 59.100 -3.492 RESID 87 (S): H 8.269 8.269 8.370 -0.101 RESID 88 (S): N 122.455 122.455 114.257 8.198 RESID 88 (S): CA 53.710 53.710 57.876 -4.166 RESID 88 (S): H 8.377 8.377 8.493 -0.116 RESID 89 (N): N 115.430 115.430 122.239 -6.809 RESID 89 (N): CA 58.900 58.900 53.910 4.990 RESID 89 (N): H 8.141 8.141 8.754 -0.613 RESID 90 (K): N 128.071 128.071 120.540 7.531 RESID 90 (K): CA 55.381 55.381 53.438 1.943 RESID 90 (K): H 7.961 7.961 8.074 -0.113 RESID 91 (P): HA 3.405 3.405 4.382 -0.977 RESID 91 (P): CA 60.621 60.621 62.815 -2.194 RESID 91 (P): CB 28.693 28.693 32.745 -4.052 RESID 92 (G): N 112.403 112.403 105.393 7.010 RESID 92 (G): CA 43.305 43.305 45.941 -2.636 RESID 92 (G): H 10.139 10.139 8.699 1.440 RESID 93 (T): N 106.254 106.254 111.743 -5.489 RESID 93 (T): HA 4.527 4.527 5.220 -0.693 RESID 93 (T): CA 56.663 56.663 60.583 -3.920 RESID 93 (T): CB 70.927 70.927 70.264 0.663 RESID 93 (T): H 7.180 7.180 7.739 -0.558 RESID 94 (C): N 121.465 121.465 121.053 0.412 RESID 94 (C): HA 3.450 3.450 3.588 -0.138 RESID 94 (C): CA 60.867 60.867 62.610 -1.743 RESID 94 (C): CB 25.246 25.246 26.685 -1.439 RESID 94 (C): H 8.777 8.777 8.614 0.163 RESID 95 (A): N 119.619 119.619 124.074 -4.455 RESID 95 (A): HA 3.842 3.842 3.777 0.065 RESID 95 (A): CA 52.745 52.745 55.197 -2.451 RESID 95 (A): CB 15.704 15.704 17.968 -2.264 RESID 95 (A): H 8.392 8.392 8.368 0.024 RESID 96 (H): N 118.081 118.081 118.826 -0.745 RESID 96 (H): HA 4.206 4.206 4.202 0.004 RESID 96 (H): CA 57.691 57.691 59.658 -1.967 RESID 96 (H): CB 27.084 27.084 29.389 -2.305 RESID 96 (H): H 7.631 7.631 7.983 -0.352 RESID 97 (A): N 123.652 123.652 122.348 1.304 RESID 97 (A): HA 3.941 3.941 4.029 -0.088 RESID 97 (A): CA 53.158 53.158 55.480 -2.322 RESID 97 (A): CB 17.664 17.664 18.630 -0.966 RESID 97 (A): H 7.347 7.347 8.457 -1.110 RESID 98 (I): N 115.278 115.278 118.804 -3.526 RESID 98 (I): HA 3.524 3.524 3.099 0.425 RESID 98 (I): CA 62.983 62.983 66.106 -3.123 RESID 98 (I): CB 35.667 35.667 37.504 -1.837 RESID 98 (I): H 7.916 7.916 8.284 -0.368 RESID 99 (N): N 120.684 120.684 118.003 2.681 RESID 99 (N): HA 4.404 4.404 4.247 0.157 RESID 99 (N): CA 54.139 54.139 56.562 -2.423 RESID 99 (N): CB 36.245 36.245 38.233 -1.988 RESID 99 (N): H 7.978 7.978 7.916 0.062 RESID 100 (T): N 117.791 117.791 117.636 0.155 RESID 100 (T): HA 3.630 3.630 3.954 -0.324 RESID 100 (T): CA 63.899 63.899 66.855 -2.956 RESID 100 (T): CB 66.038 66.038 68.817 -2.779 RESID 100 (T): H 8.295 8.295 8.249 0.046 RESID 101 (L): HA 3.718 3.718 3.862 -0.144 RESID 101 (L): CA 54.425 54.425 58.155 -3.730 RESID 101 (L): CB 41.188 41.188 41.588 -0.400 RESID 101 (L): H 7.825 7.825 8.343 -0.518 RESID 102 (G): N 105.767 105.767 103.505 2.262 RESID 102 (G): CA 45.341 45.341 46.697 -1.357 RESID 102 (G): H 8.591 8.591 7.905 0.686 RESID 103 (E): N 116.366 116.366 119.487 -3.121 RESID 103 (E): HA 4.067 4.067 4.404 -0.337 RESID 103 (E): CA 55.446 55.446 57.837 -2.391 RESID 103 (E): CB 27.377 27.377 30.183 -2.806 RESID 103 (E): H 7.471 7.471 7.871 -0.400 RESID 104 (V): N 108.377 108.377 114.358 -5.981 RESID 104 (V): HA 4.756 4.756 4.502 0.254 RESID 104 (V): CA 57.855 57.855 61.150 -3.295 RESID 104 (V): CB 30.878 30.878 33.230 -2.352 RESID 104 (V): H 7.016 7.016 8.049 -1.033 RESID 105 (I): N 123.784 123.784 122.873 0.911 RESID 105 (I): HA 3.754 3.754 3.726 0.028 RESID 105 (I): CA 58.400 58.400 64.756 -6.356 RESID 105 (I): CB 35.411 35.411 38.099 -2.688 RESID 105 (I): H 7.197 7.197 8.710 -1.513 RESID 106 (Q): N 121.117 121.117 118.533 2.584 RESID 106 (Q): HA 3.655 3.655 3.975 -0.320 RESID 106 (Q): CA 58.334 58.334 59.358 -1.024 RESID 106 (Q): CB 26.892 26.892 27.388 -0.496 RESID 106 (Q): H 8.549 8.549 8.766 -0.217 RESID 107 (E): N 122.716 122.716 121.675 1.041 RESID 107 (E): HA 3.837 3.837 4.121 -0.284 RESID 107 (E): CA 56.588 56.588 58.707 -2.119 RESID 107 (E): CB 26.534 26.534 28.998 -2.464 RESID 107 (E): H 7.762 7.762 7.954 -0.192 RESID 108 (L): N 116.615 116.615 121.308 -4.693 RESID 108 (L): HA 3.979 3.979 4.018 -0.039 RESID 108 (L): CA 54.794 54.794 57.922 -3.128 RESID 108 (L): CB 38.497 38.497 41.717 -3.220 RESID 108 (L): H 8.016 8.016 7.637 0.379 RESID 109 (L): N 118.708 118.708 119.141 -0.433 RESID 109 (L): HA 3.840 3.840 3.849 -0.009 RESID 109 (L): CA 55.726 55.726 58.898 -3.172 RESID 109 (L): CB 41.322 41.322 41.766 -0.444 RESID 109 (L): H 8.801 8.801 8.624 0.177 RESID 110 (S): N 114.083 114.083 114.714 -0.631 RESID 110 (S): HA 3.848 3.848 3.919 -0.071 RESID 110 (S): CA 60.127 60.127 61.711 -1.584 RESID 110 (S): CB 60.300 60.300 62.401 -2.101 RESID 110 (S): H 8.161 8.161 8.342 -0.181 RESID 111 (D): N 120.151 120.151 122.783 -2.632 RESID 111 (D): HA 4.342 4.342 4.208 0.134 RESID 111 (D): CA 54.767 54.767 57.024 -2.257 RESID 111 (D): CB 39.744 39.744 40.346 -0.603 RESID 111 (D): H 7.614 7.614 8.008 -0.394 RESID 112 (A): N 116.927 116.927 122.579 -5.652 RESID 112 (A): HA 3.589 3.589 3.899 -0.310 RESID 112 (A): CA 52.723 52.723 55.290 -2.567 RESID 112 (A): CB 17.647 17.647 18.560 -0.913 RESID 112 (A): H 7.662 7.662 7.960 -0.298 RESID 113 (I): N 119.039 119.039 117.913 1.126 RESID 113 (I): HA 3.227 3.227 3.571 -0.344 RESID 113 (I): CA 63.680 63.680 64.682 -1.002 RESID 113 (I): CB 36.159 36.159 37.769 -1.610 RESID 113 (I): H 8.681 8.681 8.167 0.514 RESID 114 (A): N 120.055 120.055 121.462 -1.407 RESID 114 (A): HA 3.907 3.907 3.947 -0.040 RESID 114 (A): CA 52.588 52.588 54.633 -2.045 RESID 114 (A): CB 16.131 16.131 18.759 -2.628 RESID 114 (A): H 7.716 7.716 8.100 -0.384 RESID 115 (K): N 113.845 113.845 118.380 -4.535 RESID 115 (K): HA 4.083 4.083 4.074 0.009 RESID 115 (K): CA 53.955 53.955 57.585 -3.630 RESID 115 (K): CB 31.633 31.633 32.341 -0.708 RESID 115 (K): H 7.248 7.248 8.068 -0.820 RESID 116 (S): N 115.794 115.794 113.685 2.109 RESID 116 (S): HA 4.503 4.503 4.455 0.048 RESID 116 (S): CA 57.848 57.848 59.613 -1.765 RESID 116 (S): CB 63.380 63.380 64.174 -0.794 RESID 116 (S): H 7.124 7.124 8.038 -0.914 RESID 117 (N): N 119.747 119.747 121.176 -1.429 RESID 117 (N): HA 4.522 4.522 4.904 -0.382 RESID 117 (N): CA 49.342 49.342 52.226 -2.884 RESID 117 (N): CB 35.282 35.282 39.280 -3.998 RESID 117 (N): H 8.457 8.457 8.012 0.445 RESID 118 (Q): N 117.591 117.591 119.110 -1.519 RESID 118 (Q): HA 3.777 3.777 3.896 -0.119 RESID 118 (Q): CA 57.184 57.184 60.194 -3.010 RESID 118 (Q): CB 31.541 31.541 28.358 3.183 RESID 118 (Q): H 8.418 8.418 8.834 -0.416 RESID 119 (D): N 119.281 119.281 118.713 0.568 RESID 119 (D): HA 4.290 4.290 4.671 -0.381 RESID 119 (D): CA 54.593 54.593 57.452 -2.859 RESID 119 (D): CB 38.903 38.903 39.777 -0.874 RESID 119 (D): H 7.973 7.973 8.609 -0.636 RESID 120 (H): N 118.871 118.871 118.610 0.261 RESID 120 (H): HA 4.340 4.340 4.119 0.222 RESID 120 (H): CA 55.758 55.758 58.686 -2.928 RESID 120 (H): CB 27.728 27.728 29.617 -1.889 RESID 120 (H): H 8.702 8.702 8.074 0.628 RESID 121 (K): N 120.739 120.739 118.804 1.935 RESID 121 (K): HA 3.768 3.768 3.864 -0.096 RESID 121 (K): CA 59.685 59.685 59.856 -0.171 RESID 121 (K): CB 30.924 30.924 31.452 -0.528 RESID 121 (K): H 8.990 8.990 8.804 0.186 RESID 122 (E): N 117.889 117.889 119.521 -1.632 RESID 122 (E): HA 4.062 4.062 4.034 0.028 RESID 122 (E): CA 56.105 56.105 59.498 -3.393 RESID 122 (E): CB 26.691 26.691 29.012 -2.321 RESID 122 (E): H 7.615 7.615 7.804 -0.189 RESID 123 (K): N 119.139 119.139 119.329 -0.190 RESID 123 (K): HA 3.959 3.959 4.062 -0.103 RESID 123 (K): CA 56.602 56.602 58.670 -2.068 RESID 123 (K): CB 30.223 30.223 31.944 -1.721 RESID 123 (K): H 7.550 7.550 7.631 -0.081 RESID 124 (I): N 123.103 123.103 119.781 3.322 RESID 124 (I): HA 3.226 3.226 3.437 -0.211 RESID 124 (I): CA 63.684 63.684 65.635 -1.951 RESID 124 (I): CB 34.743 34.743 37.468 -2.724 RESID 124 (I): H 8.356 8.356 7.853 0.503 RESID 125 (R): N 122.162 122.162 119.874 2.288 RESID 125 (R): HA 3.106 3.106 3.849 -0.743 RESID 125 (R): CA 58.024 58.024 59.363 -1.339 RESID 125 (R): CB 31.971 31.971 30.005 1.966 RESID 125 (R): H 7.988 7.988 7.988 -0.000 RESID 126 (M): N 115.215 115.215 119.036 -3.821 RESID 126 (M): HA 3.973 3.973 4.095 -0.122 RESID 126 (M): CA 55.896 55.896 58.981 -3.085 RESID 126 (M): CB 29.856 29.856 32.415 -2.559 RESID 126 (M): H 7.455 7.455 7.802 -0.347 RESID 127 (L): N 122.351 122.351 120.323 2.028 RESID 127 (L): HA 3.552 3.552 3.836 -0.284 RESID 127 (L): CA 54.788 54.788 57.899 -3.111 RESID 127 (L): CB 39.278 39.278 41.391 -2.113 RESID 127 (L): H 7.479 7.479 7.751 -0.272 RESID 128 (L): HA 3.883 3.883 3.182 0.701 RESID 128 (L): CA 55.347 55.347 58.345 -2.998 RESID 128 (L): CB 38.809 38.809 41.308 -2.499 RESID 128 (L): H 7.841 7.841 7.934 -0.093 RESID 129 (D): N 116.915 116.915 119.864 -2.949 RESID 129 (D): HA 4.387 4.387 4.466 -0.079 RESID 129 (D): CA 52.599 52.599 57.735 -5.136 RESID 129 (D): CB 37.866 37.866 41.035 -3.169 RESID 129 (D): H 7.034 7.034 7.793 -0.759 RESID 130 (I): N 124.155 124.155 119.725 4.430 RESID 130 (I): HA 3.643 3.643 3.736 -0.093 RESID 130 (I): CA 63.376 63.376 65.259 -1.883 RESID 130 (I): CB 34.784 34.784 37.687 -2.903 RESID 130 (I): H 7.671 7.671 7.742 -0.071 RESID 131 (W): N 125.421 125.421 121.105 4.316 RESID 131 (W): H 8.831 8.831 8.009 0.822 RESID 142 (L): HA 7.439 7.439 4.448 2.991 RESID 143 (N): HA 4.483 4.483 4.268 0.215 RESID 143 (N): CA 51.737 51.737 56.505 -4.768 RESID 144 (A): N 121.013 121.013 122.865 -1.852 RESID 144 (A): HA 4.104 4.104 4.009 0.095 RESID 144 (A): CA 52.678 52.678 55.081 -2.403 RESID 144 (A): CB 15.376 15.376 18.283 -2.907 RESID 144 (A): H 8.212 8.212 8.223 -0.011 RESID 145 (I): N 117.646 117.646 115.397 2.249 RESID 145 (I): HA 3.828 3.828 3.545 0.283 RESID 145 (I): CA 58.344 58.344 62.781 -4.437 RESID 145 (I): CB 37.142 37.142 36.327 0.815 RESID 145 (I): H 7.183 7.183 7.962 -0.779 RESID 146 (R): N 121.150 121.150 120.913 0.237 RESID 146 (R): HA 3.902 3.902 3.857 0.045 RESID 146 (R): CA 58.465 58.465 58.470 -0.005 RESID 146 (R): CB 27.783 27.783 29.907 -2.124 RESID 146 (R): H 8.477 8.477 8.164 0.313 RESID 147 (S): N 111.836 111.836 115.133 -3.297 RESID 147 (S): HA 4.162 4.162 4.184 -0.022 RESID 147 (S): CA 58.642 58.642 58.774 -0.132 RESID 147 (S): CB 60.972 60.972 62.779 -1.807 RESID 147 (S): H 8.187 8.187 7.424 0.763 RESID 148 (K): N 118.675 118.675 127.436 -8.761 RESID 148 (K): HA 4.138 4.138 3.923 0.215 RESID 148 (K): CA 56.017 56.017 59.369 -3.352 RESID 148 (K): CB 31.780 31.780 32.021 -0.241 RESID 148 (K): H 7.837 7.837 8.520 -0.683 RESID 149 (C): N 113.256 113.256 118.266 -5.010 RESID 149 (C): HA 4.592 4.592 4.130 0.462 RESID 149 (C): CA 52.012 52.012 62.861 -10.849 RESID 149 (C): H 8.267 8.267 8.197 0.070 RESID 150 (F): N 116.623 116.623 120.671 -4.048 RESID 150 (F): HA 4.944 4.944 4.078 0.866 RESID 150 (F): CA 54.409 54.409 61.054 -6.645 RESID 150 (F): CB 37.053 37.053 37.402 -0.349 RESID 150 (F): H 7.373 7.373 8.785 -1.412 RESID 151 (A): N 122.583 122.583 121.023 1.560 RESID 151 (A): HA 4.179 4.179 3.875 0.304 RESID 151 (A): CA 50.641 50.641 55.243 -4.602 RESID 151 (A): CB 15.939 15.939 18.352 -2.413 RESID 151 (A): H 7.710 7.710 8.604 -0.894 RESID 152 (M): N 118.250 118.250 117.576 0.674 RESID 152 (M): HA 4.262 4.262 4.039 0.223 RESID 152 (M): CA 53.482 53.482 58.949 -5.467 RESID 152 (M): CB 30.488 30.488 32.258 -1.770 RESID 152 (M): H 8.086 8.086 8.117 -0.031 RESID 153 (D): N 121.780 121.780 119.772 2.008 RESID 153 (D): HA 4.478 4.478 4.409 0.069 RESID 153 (D): CA 51.626 51.626 56.513 -4.887 RESID 153 (D): CB 38.460 38.460 41.031 -2.571 RESID 153 (D): H 8.299 8.299 8.083 0.216 RESID 154 (L): N 122.337 122.337 117.097 5.240 RESID 154 (L): HA 4.108 4.108 4.105 0.003 RESID 154 (L): CA 52.853 52.853 56.596 -3.743 RESID 154 (L): CB 39.716 39.716 41.574 -1.858 RESID 154 (L): H 8.072 8.072 7.636 0.436 RESID 155 (E): N 119.995 119.995 118.232 1.763 RESID 155 (E): HA 3.995 3.995 4.097 -0.102 RESID 155 (E): CA 54.299 54.299 57.302 -3.003 RESID 155 (E): CB 27.634 27.634 29.458 -1.824 RESID 155 (E): H 8.151 8.151 7.956 0.195 RESID 156 (H): N 118.980 118.980 123.790 -4.810 RESID 156 (H): HA 4.220 4.220 4.342 -0.122 RESID 156 (H): CA 53.443 53.443 58.138 -4.694 RESID 156 (H): H 8.007 8.007 8.374 -0.367 RESID 157 (H): N 121.956 121.956 117.457 4.499 RESID 157 (H): HA 4.411 4.411 4.594 -0.183 RESID 157 (H): CA 53.252 53.252 57.065 -3.813 RESID 157 (H): H 8.580 8.580 8.159 0.421 RESID 158 (H): N 125.474 125.474 120.678 4.796 RESID 158 (H): CA 54.628 54.628 55.556 -0.928 RESID 158 (H): H 7.906 7.906 8.857 -0.951 N HA C CA CB H RESID 5 (D): 0.783 -0.562 ----- -1.388 -2.816 -0.067 RESID 6 (D): 1.060 -0.347 ----- -0.880 -4.322 0.490 RESID 7 (F): 2.676 -0.192 ----- -2.490 -2.874 -0.684 RESID 8 (Q): -3.257 -0.085 ----- -3.956 -3.257 -0.220 RESID 9 (N): 0.157 0.002 ----- -2.537 -2.121 0.054 RESID 10 (F): 3.763 -0.220 ----- -1.703 -3.100 -0.002 RESID 11 (V): -0.015 -0.257 ----- -1.887 -0.738 -0.406 RESID 12 (A): -2.149 0.054 ----- -3.257 -2.417 -0.497 RESID 13 (T): 0.600 -0.224 ----- -2.133 -3.123 -0.151 RESID 14 (L): 4.480 0.059 ----- -2.422 -2.363 0.454 RESID 15 (E): -2.151 -0.053 ----- -3.319 -2.095 -0.037 RESID 16 (S): -0.043 -0.028 ----- -2.532 -2.679 -0.372 RESID 17 (F): 1.833 -0.322 ----- -1.544 -2.041 0.031 RESID 18 (K): -1.328 -0.155 ----- -1.658 -2.437 -0.089 RESID 19 (D): -3.505 0.079 ----- -3.551 -2.698 -0.544 RESID 20 (L): 0.358 0.272 ----- -4.493 ----- -0.219 RESID 21 (K): 6.049 0.015 ----- -1.775 -0.835 0.620 RESID 22 (S): -3.460 -0.139 ----- -3.081 -2.469 0.745 RESID 23 (G): -1.428 ----- ----- -1.030 ----- -1.289 RESID 24 (I): 0.935 -0.227 ----- -0.848 -1.856 0.516 RESID 25 (S): -2.814 0.470 ----- -6.018 -4.296 -3.192 RESID 26 (G): 6.191 ----- ----- -1.849 ----- -0.070 RESID 27 (S): 4.114 0.277 ----- -3.038 -0.903 1.639 RESID 28 (R): 4.034 0.009 ----- -2.646 -1.528 -0.149 RESID 29 (I): 0.607 0.227 ----- -0.492 -1.503 0.810 RESID 30 (K): 4.236 0.132 ----- -2.509 -2.703 -0.161 RESID 31 (K): 0.988 -0.007 ----- -1.607 -1.859 -0.276 RESID 32 (L): -1.152 -0.052 ----- -3.327 -1.573 0.221 RESID 33 (T): 0.671 -0.250 ----- -2.833 -2.261 -0.474 RESID 34 (T): 1.259 -0.139 ----- -2.361 -2.228 0.567 RESID 35 (Y): -1.896 0.315 ----- -1.753 -2.180 -0.506 RESID 36 (A): -0.426 -0.052 ----- -2.031 -3.543 -0.021 RESID 37 (L): 1.761 0.203 ----- -3.611 -1.695 0.171 RESID 38 (D): 1.726 0.175 ----- -3.991 -2.108 -0.466 RESID 39 (H): 0.623 -0.062 ----- -1.733 -3.689 -0.686 RESID 40 (I): -0.799 -0.501 ----- 1.161 -1.085 -0.559 RESID 41 (D): -3.610 -0.417 ----- -0.356 -3.689 -0.042 RESID 42 (I): 1.027 0.090 ----- -2.267 -3.610 0.181 RESID 43 (E): -2.231 -0.055 ----- -2.855 -4.540 0.219 RESID 44 (S): -2.460 -0.108 ----- -2.562 -2.864 0.079 RESID 45 (K): -0.351 0.044 ----- -2.601 -0.756 -0.918 RESID 46 (I): -0.705 -0.554 ----- -1.877 -0.830 -0.648 RESID 47 (I): -0.755 0.090 ----- -5.569 -4.214 1.095 RESID 48 (S): -2.457 -0.203 ----- -2.668 -2.823 -1.104 RESID 49 (L): -3.261 0.006 ----- -2.697 -2.381 -0.792 RESID 50 (I): -2.095 0.581 ----- -2.263 ----- 0.198 RESID 51 (I): 3.459 -0.146 ----- -1.960 -2.059 0.034 RESID 52 (D): -0.628 -0.053 ----- -2.855 -3.307 -0.543 RESID 53 (Y): -2.066 -0.160 ----- -1.320 -2.525 -0.524 RESID 54 (S): -4.843 0.129 ----- -2.311 -1.081 -0.679 RESID 55 (R): -6.687 0.490 ----- -1.673 -1.442 0.416 RESID 56 (L): -3.802 0.194 ----- -3.922 -1.152 0.186 RESID 57 (C): 1.409 0.015 ----- -5.813 -5.757 0.306 RESID 58 (P): ----- -0.034 ----- -4.481 -1.912 ----- RESID 59 (D): 7.120 -0.315 ----- -2.171 -2.576 0.055 RESID 60 (S): -5.733 0.125 ----- -4.084 -0.836 -0.293 RESID 61 (H): 1.776 0.442 ----- -4.246 0.768 -0.452 RESID 62 (K): 2.268 0.441 ----- -3.388 -1.445 0.794 RESID 63 (L): -1.952 -0.350 ----- -0.395 -2.434 0.911 RESID 64 (G): -0.919 ----- ----- -2.195 ----- 0.196 RESID 65 (S): -0.383 -0.184 ----- -2.627 4.107 -0.182 RESID 66 (L): 2.589 0.333 ----- -4.478 -3.702 -0.218 RESID 67 (Y): 4.134 0.289 ----- -7.501 -3.447 0.220 RESID 68 (I): 0.867 -0.310 ----- -1.665 -1.818 -0.232 RESID 69 (I): -1.525 -0.181 ----- -2.127 -1.656 -1.556 RESID 70 (D): -1.129 0.547 ----- -1.630 0.594 0.890 RESID 71 (S): -5.294 0.023 ----- -3.042 -2.090 0.151 RESID 72 (I): -3.375 -0.312 ----- -0.975 -1.704 0.188 RESID 73 (G): -0.823 ----- ----- -2.297 ----- 0.502 RESID 74 (R): -4.093 0.114 ----- 0.260 -1.827 0.906 RESID 75 (A): 1.045 0.184 ----- -2.126 -3.177 -0.366 RESID 76 (Y): 1.025 0.317 ----- -4.928 -4.043 0.271 RESID 77 (L): 3.082 -0.086 ----- -3.407 -1.901 0.211 RESID 78 (D): 1.785 0.027 ----- -3.003 -2.826 -0.271 RESID 79 (E): 1.349 -0.012 ----- -2.665 -2.114 -0.491 RESID 80 (T): -4.639 0.225 ----- -3.748 -1.398 -0.112 RESID 81 (R): -1.121 0.047 ----- -3.764 ----- -0.791 RESID 82 (S): 0.875 0.025 ----- -4.512 8.943 -0.182 RESID 83 (N): 2.653 -0.092 ----- -3.423 ----- -0.085 RESID 84 (S): 4.400 -0.344 ----- -0.910 ----- 0.224 RESID 85 (N): 1.079 -0.510 ----- -1.548 ----- 0.092 RESID 86 (S): 2.827 -0.333 ----- -0.920 ----- 0.074 RESID 87 (S): 1.846 -0.201 ----- -3.492 ----- -0.101 RESID 88 (S): 8.198 ----- ----- -4.166 ----- -0.116 RESID 89 (N): -6.809 ----- ----- 4.990 ----- -0.613 RESID 90 (K): 7.531 ----- ----- 1.943 ----- -0.113 RESID 91 (P): ----- -0.977 ----- -2.194 -4.052 ----- RESID 92 (G): 7.010 ----- ----- -2.636 ----- 1.440 RESID 93 (T): -5.489 -0.693 ----- -3.920 0.663 -0.558 RESID 94 (C): 0.412 -0.138 ----- -1.743 -1.439 0.163 RESID 95 (A): -4.455 0.065 ----- -2.451 -2.264 0.024 RESID 96 (H): -0.745 0.004 ----- -1.967 -2.305 -0.352 RESID 97 (A): 1.304 -0.088 ----- -2.322 -0.966 -1.110 RESID 98 (I): -3.526 0.425 ----- -3.123 -1.837 -0.368 RESID 99 (N): 2.681 0.157 ----- -2.423 -1.988 0.062 RESID 100 (T): 0.155 -0.324 ----- -2.956 -2.779 0.046 RESID 101 (L): ----- -0.144 ----- -3.730 -0.400 -0.518 RESID 102 (G): 2.262 ----- ----- -1.357 ----- 0.686 RESID 103 (E): -3.121 -0.337 ----- -2.391 -2.806 -0.400 RESID 104 (V): -5.981 0.254 ----- -3.295 -2.352 -1.033 RESID 105 (I): 0.911 0.028 ----- -6.356 -2.688 -1.513 RESID 106 (Q): 2.584 -0.320 ----- -1.024 -0.496 -0.217 RESID 107 (E): 1.041 -0.284 ----- -2.119 -2.464 -0.192 RESID 108 (L): -4.693 -0.039 ----- -3.128 -3.220 0.379 RESID 109 (L): -0.433 -0.009 ----- -3.172 -0.444 0.177 RESID 110 (S): -0.631 -0.071 ----- -1.584 -2.101 -0.181 RESID 111 (D): -2.632 0.134 ----- -2.257 -0.603 -0.394 RESID 112 (A): -5.652 -0.310 ----- -2.567 -0.913 -0.298 RESID 113 (I): 1.126 -0.344 ----- -1.002 -1.610 0.514 RESID 114 (A): -1.407 -0.040 ----- -2.045 -2.628 -0.384 RESID 115 (K): -4.535 0.009 ----- -3.630 -0.708 -0.820 RESID 116 (S): 2.109 0.048 ----- -1.765 -0.794 -0.914 RESID 117 (N): -1.429 -0.382 ----- -2.884 -3.998 0.445 RESID 118 (Q): -1.519 -0.119 ----- -3.010 3.183 -0.416 RESID 119 (D): 0.568 -0.381 ----- -2.859 -0.874 -0.636 RESID 120 (H): 0.261 0.222 ----- -2.928 -1.889 0.628 RESID 121 (K): 1.935 -0.096 ----- -0.171 -0.528 0.186 RESID 122 (E): -1.632 0.028 ----- -3.393 -2.321 -0.189 RESID 123 (K): -0.190 -0.103 ----- -2.068 -1.721 -0.081 RESID 124 (I): 3.322 -0.211 ----- -1.951 -2.724 0.503 RESID 125 (R): 2.288 -0.743 ----- -1.339 1.966 -0.000 RESID 126 (M): -3.821 -0.122 ----- -3.085 -2.559 -0.347 RESID 127 (L): 2.028 -0.284 ----- -3.111 -2.113 -0.272 RESID 128 (L): ----- 0.701 ----- -2.998 -2.499 -0.093 RESID 129 (D): -2.949 -0.079 ----- -5.136 -3.169 -0.759 RESID 130 (I): 4.430 -0.093 ----- -1.883 -2.903 -0.071 RESID 131 (W): 4.316 ----- ----- ----- ----- 0.822 RESID 142 (L): ----- 2.991 ----- ----- ----- ----- RESID 143 (N): ----- 0.215 ----- -4.768 ----- ----- RESID 144 (A): -1.852 0.095 ----- -2.403 -2.907 -0.011 RESID 145 (I): 2.249 0.283 ----- -4.437 0.815 -0.779 RESID 146 (R): 0.237 0.045 ----- -0.005 -2.124 0.313 RESID 147 (S): -3.297 -0.022 ----- -0.132 -1.807 0.763 RESID 148 (K): -8.761 0.215 ----- -3.352 -0.241 -0.683 RESID 149 (C): -5.010 0.462 ----- -10.849 ----- 0.070 RESID 150 (F): -4.048 0.866 ----- -6.645 -0.349 -1.412 RESID 151 (A): 1.560 0.304 ----- -4.602 -2.413 -0.894 RESID 152 (M): 0.674 0.223 ----- -5.467 -1.770 -0.031 RESID 153 (D): 2.008 0.069 ----- -4.887 -2.571 0.216 RESID 154 (L): 5.240 0.003 ----- -3.743 -1.858 0.436 RESID 155 (E): 1.763 -0.102 ----- -3.003 -1.824 0.195 RESID 156 (H): -4.810 -0.122 ----- -4.694 ----- -0.367 RESID 157 (H): 4.499 -0.183 ----- -3.813 ----- 0.421 RESID 158 (H): 4.796 ----- ----- -0.928 ----- -0.951 DATA CS_STAT_INFO N RMS: 3.219 ppm Count: 138 Average Difference: 0.042 +/- 3.230 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 146 Average Difference: 0.012 +/- 0.381 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: 3.195 ppm Count: 143 Average Difference: 2.689 +/- 1.731 ppm DATA CS_STAT_INFO CB RMS: 2.554 ppm Count: 120 Average Difference: 1.894 +/- 1.720 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 140 Average Difference: 0.119 +/- 0.610 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (D): HA 4.315 4.315 4.810 -0.495 RESID 4 (D): CA 51.714 51.714 54.782 -3.068 RESID 5 (D): N 120.880 120.880 117.765 3.115 RESID 5 (D): HA 4.454 4.454 4.920 -0.466 RESID 5 (D): CA 52.575 52.575 54.779 -2.204 RESID 5 (D): CB 38.724 38.724 42.866 -4.142 RESID 5 (D): H 8.277 8.277 8.112 0.165 RESID 6 (D): N 120.876 120.876 119.490 1.386 RESID 6 (D): HA 4.482 4.482 4.966 -0.484 RESID 6 (D): CA 52.962 52.962 55.828 -2.866 RESID 6 (D): CB 38.558 38.558 41.683 -3.125 RESID 6 (D): H 8.497 8.497 7.693 0.804 RESID 7 (F): N 122.789 122.789 119.543 3.246 RESID 7 (F): HA 4.109 4.109 4.354 -0.245 RESID 7 (F): CA 58.870 58.870 60.802 -1.932 RESID 7 (F): CB 36.667 36.667 39.168 -2.501 RESID 7 (F): H 8.337 8.337 8.780 -0.443 RESID 8 (Q): N 116.255 116.255 119.210 -2.955 RESID 8 (Q): HA 3.749 3.749 3.821 -0.072 RESID 8 (Q): CA 55.726 55.726 60.381 -4.655 RESID 8 (Q): CB 24.788 24.788 28.394 -3.606 RESID 8 (Q): H 8.488 8.488 8.794 -0.306 RESID 9 (N): N 118.242 118.242 117.816 0.426 RESID 9 (N): HA 4.314 4.314 4.349 -0.035 RESID 9 (N): CA 53.575 53.575 56.679 -3.104 RESID 9 (N): CB 36.253 36.253 38.252 -2.000 RESID 9 (N): H 7.801 7.801 7.780 0.021 RESID 10 (F): N 124.982 124.982 121.308 3.674 RESID 10 (F): HA 3.454 3.454 3.759 -0.305 RESID 10 (F): CA 58.994 58.994 61.072 -2.078 RESID 10 (F): CB 35.035 35.035 38.278 -3.243 RESID 10 (F): H 6.924 6.924 7.381 -0.457 RESID 11 (V): N 118.513 118.513 118.551 -0.038 RESID 11 (V): HA 2.834 2.834 3.057 -0.223 RESID 11 (V): CA 64.231 64.231 66.489 -2.258 RESID 11 (V): CB 30.078 30.078 31.313 -1.235 RESID 11 (V): H 7.448 7.448 7.870 -0.422 RESID 12 (A): N 119.214 119.214 121.103 -1.889 RESID 12 (A): HA 3.884 3.884 3.802 0.082 RESID 12 (A): CA 52.426 52.426 55.591 -3.165 RESID 12 (A): CB 15.649 15.649 17.892 -2.243 RESID 12 (A): H 8.028 8.028 8.469 -0.441 RESID 13 (T): N 116.435 116.435 116.006 0.429 RESID 13 (T): HA 3.624 3.624 3.769 -0.145 RESID 13 (T): CA 64.041 64.041 66.650 -2.609 RESID 13 (T): CB 65.118 65.118 68.541 -3.423 RESID 13 (T): H 7.638 7.638 7.767 -0.129 RESID 14 (L): N 126.284 126.284 122.282 4.002 RESID 14 (L): HA 3.630 3.630 3.774 -0.144 RESID 14 (L): CA 55.487 55.487 57.899 -2.412 RESID 14 (L): CB 38.852 38.852 41.300 -2.447 RESID 14 (L): H 7.975 7.975 7.567 0.408 RESID 15 (E): N 116.145 116.145 118.080 -1.935 RESID 15 (E): HA 3.817 3.817 3.883 -0.066 RESID 15 (E): CA 56.394 56.394 59.707 -3.313 RESID 15 (E): CB 26.908 26.908 29.050 -2.142 RESID 15 (E): H 8.503 8.503 8.463 0.040 RESID 16 (S): N 114.452 114.452 114.461 -0.009 RESID 16 (S): HA 4.196 4.196 4.183 0.013 RESID 16 (S): CA 58.515 58.515 61.272 -2.757 RESID 16 (S): CB 60.155 60.155 62.913 -2.758 RESID 16 (S): H 7.643 7.643 8.041 -0.398 RESID 17 (F): N 124.020 124.020 121.879 2.141 RESID 17 (F): HA 3.824 3.824 4.109 -0.285 RESID 17 (F): CA 59.335 59.335 60.613 -1.278 RESID 17 (F): CB 36.854 36.854 38.743 -1.889 RESID 17 (F): H 8.082 8.082 8.014 0.068 RESID 18 (K): N 116.570 116.570 118.077 -1.507 RESID 18 (K): HA 3.947 3.947 4.061 -0.114 RESID 18 (K): CA 56.855 56.855 58.880 -2.025 RESID 18 (K): CB 29.452 29.452 31.720 -2.268 RESID 18 (K): H 7.849 7.849 7.734 0.115 RESID 19 (D): N 116.332 116.332 119.212 -2.880 RESID 19 (D): HA 4.539 4.539 4.486 0.053 RESID 19 (D): CA 52.157 52.157 55.930 -3.773 RESID 19 (D): CB 38.703 38.703 41.403 -2.700 RESID 19 (D): H 7.276 7.276 7.704 -0.428 RESID 20 (L): N 119.769 119.769 119.596 0.173 RESID 20 (L): HA 4.399 4.399 4.157 0.242 RESID 20 (L): CA 50.999 50.999 55.940 -4.941 RESID 20 (L): H 7.226 7.226 7.625 -0.399 RESID 21 (K): N 126.041 126.041 118.995 7.046 RESID 21 (K): HA 4.063 4.063 4.282 -0.219 RESID 21 (K): CA 56.849 56.849 58.298 -1.449 RESID 21 (K): CB 31.634 31.634 32.700 -1.066 RESID 21 (K): H 9.203 9.203 8.654 0.549 RESID 22 (S): N 109.885 109.885 112.276 -2.391 RESID 22 (S): HA 4.322 4.322 4.609 -0.287 RESID 22 (S): CA 55.254 55.254 59.018 -3.764 RESID 22 (S): CB 62.254 62.254 65.309 -3.055 RESID 22 (S): H 8.607 8.607 8.234 0.373 RESID 23 (G): N 106.286 106.286 108.431 -2.145 RESID 23 (G): CA 43.980 43.980 45.268 -1.288 RESID 23 (G): H 6.619 6.619 8.299 -1.680 RESID 24 (I): N 118.883 118.883 117.346 1.537 RESID 24 (I): HA 3.984 3.984 4.590 -0.606 RESID 24 (I): CA 59.167 59.167 61.034 -1.867 RESID 24 (I): CB 39.646 39.646 40.694 -1.048 RESID 24 (I): H 7.929 7.929 7.854 0.075 RESID 25 (S): N 117.952 117.952 122.246 -4.294 RESID 25 (S): HA 5.093 5.093 4.668 0.425 RESID 25 (S): CA 52.534 52.534 57.400 -4.865 RESID 25 (S): CB 61.938 61.938 65.117 -3.179 RESID 25 (S): H 5.660 5.660 8.526 -2.866 RESID 26 (G): N 120.266 120.266 113.848 6.418 RESID 26 (G): CA 45.487 45.487 46.993 -1.506 RESID 26 (G): H 8.596 8.596 8.717 -0.121 RESID 27 (S): N 120.500 120.500 116.384 4.116 RESID 27 (S): HA 4.410 4.410 4.068 0.342 RESID 27 (S): CA 58.793 58.793 61.723 -2.930 RESID 27 (S): CB 62.224 62.224 62.929 -0.705 RESID 27 (S): H 9.846 9.846 8.294 1.552 RESID 28 (R): N 123.779 123.779 119.940 3.839 RESID 28 (R): HA 3.885 3.885 3.765 0.120 RESID 28 (R): CA 56.840 56.840 59.243 -2.404 RESID 28 (R): CB 28.114 28.114 29.006 -0.892 RESID 28 (R): H 8.034 8.034 7.955 0.079 RESID 29 (I): N 120.700 120.700 120.301 0.399 RESID 29 (I): HA 3.472 3.472 3.664 -0.192 RESID 29 (I): CA 64.629 64.629 65.349 -0.720 RESID 29 (I): CB 35.668 35.668 37.352 -1.684 RESID 29 (I): H 8.374 8.374 7.681 0.693 RESID 30 (K): N 124.209 124.209 120.049 4.160 RESID 30 (K): HA 4.028 4.028 3.944 0.084 RESID 30 (K): CA 57.401 57.401 60.092 -2.691 RESID 30 (K): CB 29.280 29.280 32.064 -2.784 RESID 30 (K): H 8.231 8.231 8.422 -0.191 RESID 31 (K): N 120.422 120.422 119.619 0.803 RESID 31 (K): HA 4.038 4.038 4.063 -0.025 RESID 31 (K): CA 57.618 57.618 59.364 -1.746 RESID 31 (K): CB 30.169 30.169 32.115 -1.946 RESID 31 (K): H 7.449 7.449 7.770 -0.321 RESID 32 (L): N 118.348 118.348 119.485 -1.137 RESID 32 (L): HA 4.061 4.061 4.205 -0.144 RESID 32 (L): CA 55.410 55.410 58.766 -3.356 RESID 32 (L): CB 39.782 39.782 41.555 -1.773 RESID 32 (L): H 8.186 8.186 8.076 0.110 RESID 33 (T): N 116.500 116.500 115.839 0.661 RESID 33 (T): HA 3.662 3.662 3.974 -0.312 RESID 33 (T): CA 64.726 64.726 67.668 -2.942 RESID 33 (T): CB 66.097 66.097 68.514 -2.417 RESID 33 (T): H 8.066 8.066 8.637 -0.571 RESID 34 (T): N 119.029 119.029 117.830 1.199 RESID 34 (T): HA 3.759 3.759 3.898 -0.139 RESID 34 (T): CA 64.291 64.291 66.641 -2.350 RESID 34 (T): CB 66.733 66.733 69.006 -2.273 RESID 34 (T): H 8.685 8.685 8.102 0.583 RESID 35 (Y): N 120.298 120.298 121.850 -1.552 RESID 35 (Y): HA 4.202 4.202 3.966 0.236 RESID 35 (Y): CA 60.154 60.154 61.634 -1.480 RESID 35 (Y): CB 36.010 36.010 38.275 -2.265 RESID 35 (Y): H 7.663 7.663 8.195 -0.532 RESID 36 (A): N 121.480 121.480 121.857 -0.377 RESID 36 (A): HA 3.912 3.912 3.820 0.092 RESID 36 (A): CA 53.136 53.136 54.831 -1.695 RESID 36 (A): CB 14.873 14.873 18.621 -3.748 RESID 36 (A): H 8.543 8.543 8.354 0.189 RESID 37 (L): N 120.767 120.767 118.148 2.619 RESID 37 (L): HA 4.103 4.103 3.946 0.157 RESID 37 (L): CA 54.840 54.840 57.791 -2.951 RESID 37 (L): CB 40.182 40.182 40.745 -0.563 RESID 37 (L): H 8.351 8.351 8.083 0.268 RESID 38 (D): N 119.008 119.008 117.606 1.402 RESID 38 (D): HA 4.456 4.456 4.215 0.241 RESID 38 (D): CA 52.140 52.140 56.148 -4.008 RESID 38 (D): CB 38.899 38.899 41.097 -2.198 RESID 38 (D): H 7.557 7.557 8.062 -0.505 RESID 39 (H): N 118.142 118.142 117.748 0.394 RESID 39 (H): HA 4.625 4.625 4.657 -0.032 RESID 39 (H): CA 52.146 52.146 54.032 -1.886 RESID 39 (H): CB 25.506 25.506 29.537 -4.031 RESID 39 (H): H 7.094 7.094 7.660 -0.566 RESID 40 (I): N 121.885 121.885 122.622 -0.737 RESID 40 (I): HA 3.426 3.426 3.916 -0.490 RESID 40 (I): CA 62.593 62.593 61.129 1.464 RESID 40 (I): CB 36.173 36.173 37.342 -1.169 RESID 40 (I): H 7.630 7.630 8.239 -0.609 RESID 41 (D): N 114.814 114.814 118.425 -3.611 RESID 41 (D): HA 4.186 4.186 4.596 -0.410 RESID 41 (D): CA 54.016 54.016 53.928 0.088 RESID 41 (D): CB 36.836 36.836 40.567 -3.731 RESID 41 (D): H 8.433 8.433 8.610 -0.177 RESID 42 (I): N 113.793 113.793 113.008 0.785 RESID 42 (I): HA 4.712 4.712 4.488 0.224 RESID 42 (I): CA 58.241 58.241 60.263 -2.022 RESID 42 (I): CB 34.896 34.896 38.057 -3.161 RESID 42 (I): H 7.447 7.447 7.221 0.226 RESID 43 (E): N 120.845 120.845 122.738 -1.893 RESID 43 (E): HA 4.046 4.046 4.163 -0.117 RESID 43 (E): CA 56.768 56.768 59.811 -3.043 RESID 43 (E): CB 24.017 24.017 28.649 -4.632 RESID 43 (E): H 8.195 8.195 8.085 0.110 RESID 44 (S): N 113.781 113.781 115.822 -2.041 RESID 44 (S): HA 3.944 3.944 4.154 -0.210 RESID 44 (S): CA 59.590 59.590 62.715 -3.125 RESID 44 (S): CB 59.878 59.878 63.116 -3.238 RESID 44 (S): H 8.728 8.728 8.503 0.225 RESID 45 (K): N 121.258 121.258 119.987 1.271 RESID 45 (K): HA 4.079 4.079 4.127 -0.048 RESID 45 (K): CA 56.190 56.190 59.206 -3.017 RESID 45 (K): CB 30.477 30.477 31.727 -1.250 RESID 45 (K): H 7.329 7.329 8.413 -1.084 RESID 46 (I): N 121.022 121.022 121.728 -0.706 RESID 46 (I): HA 3.363 3.363 3.776 -0.413 RESID 46 (I): CA 63.257 63.257 65.058 -1.801 RESID 46 (I): CB 36.892 36.892 37.682 -0.790 RESID 46 (I): H 7.360 7.360 8.064 -0.704 RESID 47 (I): N 118.543 118.543 119.337 -0.794 RESID 47 (I): HA 3.739 3.739 3.617 0.122 RESID 47 (I): CA 58.657 58.657 64.135 -5.478 RESID 47 (I): CB 32.128 32.128 36.506 -4.378 RESID 47 (I): H 9.378 9.378 8.198 1.180 RESID 48 (S): N 113.001 113.001 116.037 -3.036 RESID 48 (S): HA 4.016 4.016 4.176 -0.160 RESID 48 (S): CA 59.574 59.574 61.794 -2.220 RESID 48 (S): CB 60.341 60.341 63.133 -2.792 RESID 48 (S): H 7.382 7.382 8.557 -1.175 RESID 49 (L): N 120.059 120.059 123.195 -3.136 RESID 49 (L): HA 4.170 4.170 4.139 0.031 RESID 49 (L): CA 55.666 55.666 58.423 -2.757 RESID 49 (L): CB 39.750 39.750 41.998 -2.248 RESID 49 (L): H 7.477 7.477 8.311 -0.834 RESID 50 (I): N 115.429 115.429 117.665 -2.236 RESID 50 (I): HA 4.093 4.093 3.545 0.548 RESID 50 (I): CA 62.804 62.804 64.857 -2.053 RESID 50 (I): H 8.081 8.081 7.835 0.246 RESID 51 (I): N 125.106 125.106 121.089 4.017 RESID 51 (I): HA 3.455 3.455 3.529 -0.074 RESID 51 (I): CA 64.148 64.148 66.016 -1.868 RESID 51 (I): CB 35.719 35.719 37.581 -1.862 RESID 51 (I): H 8.194 8.194 8.183 0.011 RESID 52 (D): N 119.519 119.519 119.933 -0.414 RESID 52 (D): HA 4.244 4.244 4.271 -0.027 RESID 52 (D): CA 54.984 54.984 58.289 -3.305 RESID 52 (D): CB 37.865 37.865 41.322 -3.457 RESID 52 (D): H 7.850 7.850 8.432 -0.582 RESID 53 (Y): N 118.402 118.402 120.078 -1.676 RESID 53 (Y): HA 3.892 3.892 4.205 -0.313 RESID 53 (Y): CA 59.745 59.745 61.095 -1.350 RESID 53 (Y): CB 35.864 35.864 38.318 -2.454 RESID 53 (Y): H 8.260 8.260 8.764 -0.504 RESID 54 (S): N 111.626 111.626 115.625 -3.999 RESID 54 (S): HA 4.058 4.058 4.213 -0.155 RESID 54 (S): CA 58.733 58.733 61.372 -2.639 RESID 54 (S): CB 62.430 62.430 63.401 -0.971 RESID 54 (S): H 7.316 7.316 8.073 -0.757 RESID 55 (R): N 114.937 114.937 121.969 -7.032 RESID 55 (R): HA 4.172 4.172 4.060 0.112 RESID 55 (R): CA 56.273 56.273 58.140 -1.867 RESID 55 (R): CB 28.250 28.250 29.333 -1.083 RESID 55 (R): H 7.901 7.901 7.752 0.149 RESID 56 (L): N 116.307 116.307 119.853 -3.546 RESID 56 (L): HA 4.203 4.203 3.940 0.263 RESID 56 (L): CA 52.800 52.800 57.323 -4.523 RESID 56 (L): CB 40.868 40.868 41.867 -0.999 RESID 56 (L): H 7.802 7.802 8.103 -0.301 RESID 57 (C): N 119.062 119.062 115.311 3.751 RESID 57 (C): HA 4.240 4.240 4.382 -0.142 RESID 57 (C): CA 53.750 53.750 57.867 -4.117 RESID 57 (C): CB 22.076 22.076 27.122 -5.046 RESID 57 (C): H 7.717 7.717 7.305 0.412 RESID 58 (P): HA 4.345 4.345 4.483 -0.138 RESID 58 (P): CA 60.482 60.482 62.423 -1.941 RESID 58 (P): CB 30.160 30.160 32.504 -2.344 RESID 59 (D): N 123.671 123.671 117.818 5.853 RESID 59 (D): HA 3.917 3.917 4.141 -0.224 RESID 59 (D): CA 55.814 55.814 58.123 -2.309 RESID 59 (D): CB 36.924 36.924 39.525 -2.601 RESID 59 (D): H 8.696 8.696 8.984 -0.288 RESID 60 (S): N 110.600 110.600 117.380 -6.780 RESID 60 (S): HA 4.103 4.103 4.030 0.073 RESID 60 (S): CA 57.379 57.379 62.037 -4.658 RESID 60 (S): CB 61.562 61.562 62.485 -0.923 RESID 60 (S): H 8.119 8.119 8.453 -0.334 RESID 61 (H): N 122.391 122.391 120.098 2.293 RESID 61 (H): HA 4.633 4.633 4.294 0.339 RESID 61 (H): CA 54.714 54.714 58.433 -3.719 RESID 61 (H): CB 29.942 29.942 29.461 0.481 RESID 61 (H): H 8.123 8.123 7.985 0.138 RESID 62 (K): N 121.665 121.665 120.083 1.582 RESID 62 (K): HA 3.695 3.695 3.969 -0.274 RESID 62 (K): CA 55.760 55.760 59.594 -3.834 RESID 62 (K): CB 30.296 30.296 32.151 -1.855 RESID 62 (K): H 7.512 7.512 8.120 -0.608 RESID 63 (L): N 117.792 117.792 120.151 -2.359 RESID 63 (L): HA 3.458 3.458 3.771 -0.313 RESID 63 (L): CA 56.625 56.625 57.546 -0.921 RESID 63 (L): CB 38.049 38.049 41.245 -3.196 RESID 63 (L): H 8.136 8.136 8.373 -0.237 RESID 64 (G): N 105.340 105.340 105.978 -0.638 RESID 64 (G): CA 45.547 45.547 47.238 -1.691 RESID 64 (G): H 8.616 8.616 7.761 0.855 RESID 65 (S): N 117.745 117.745 117.718 0.027 RESID 65 (S): HA 4.265 4.265 3.918 0.347 RESID 65 (S): CA 58.998 58.998 61.814 -2.816 RESID 65 (S): CB 67.350 67.350 63.103 4.247 RESID 65 (S): H 7.894 7.894 8.330 -0.436 RESID 66 (L): N 124.161 124.161 122.130 2.031 RESID 66 (L): HA 4.301 4.301 3.864 0.437 RESID 66 (L): CA 54.055 54.055 58.221 -4.166 RESID 66 (L): CB 38.107 38.107 41.723 -3.616 RESID 66 (L): H 7.407 7.407 8.051 -0.644 RESID 67 (Y): N 121.466 121.466 117.482 3.984 RESID 67 (Y): HA 4.544 4.544 4.177 0.367 RESID 67 (Y): CA 53.439 53.439 61.316 -7.877 RESID 67 (Y): CB 34.181 34.181 37.559 -3.378 RESID 67 (Y): H 8.001 8.001 7.529 0.472 RESID 68 (I): N 121.357 121.357 120.421 0.936 RESID 68 (I): HA 3.235 3.235 3.639 -0.404 RESID 68 (I): CA 64.382 64.382 66.176 -1.794 RESID 68 (I): CB 36.080 36.080 37.937 -1.857 RESID 68 (I): H 7.811 7.811 7.600 0.211 RESID 69 (I): N 117.955 117.955 119.559 -1.604 RESID 69 (I): HA 3.349 3.349 3.553 -0.204 RESID 69 (I): CA 63.413 63.413 65.728 -2.315 RESID 69 (I): CB 35.919 35.919 37.369 -1.450 RESID 69 (I): H 6.886 6.886 8.466 -1.580 RESID 70 (D): N 118.932 118.932 120.253 -1.321 RESID 70 (D): HA 4.396 4.396 4.347 0.049 RESID 70 (D): CA 56.035 56.035 57.898 -1.863 RESID 70 (D): CB 41.589 41.589 40.927 0.662 RESID 70 (D): H 9.100 9.100 8.275 0.825 RESID 71 (S): N 110.354 110.354 115.637 -5.283 RESID 71 (S): HA 4.104 4.104 4.254 -0.150 RESID 71 (S): CA 58.746 58.746 61.646 -2.900 RESID 71 (S): CB 61.136 61.136 63.063 -1.927 RESID 71 (S): H 7.938 7.938 7.805 0.133 RESID 72 (I): N 117.565 117.565 121.048 -3.483 RESID 72 (I): HA 3.265 3.265 3.578 -0.313 RESID 72 (I): CA 63.649 63.649 65.208 -1.559 RESID 72 (I): CB 35.764 35.764 37.550 -1.786 RESID 72 (I): H 7.912 7.912 7.847 0.065 RESID 73 (G): N 107.350 107.350 107.675 -0.325 RESID 73 (G): CA 44.747 44.747 47.092 -2.345 RESID 73 (G): H 8.847 8.847 8.595 0.252 RESID 74 (R): N 118.068 118.068 122.382 -4.314 RESID 74 (R): HA 3.950 3.950 3.777 0.173 RESID 74 (R): CA 59.172 59.172 59.724 -0.552 RESID 74 (R): CB 27.672 27.672 30.084 -2.412 RESID 74 (R): H 8.705 8.705 8.133 0.572 RESID 75 (A): N 123.817 123.817 121.927 1.890 RESID 75 (A): HA 4.216 4.216 4.024 0.192 RESID 75 (A): CA 52.862 52.862 55.188 -2.326 RESID 75 (A): CB 15.401 15.401 18.486 -3.085 RESID 75 (A): H 7.673 7.673 7.871 -0.198 RESID 76 (Y): N 119.918 119.918 119.531 0.387 RESID 76 (Y): HA 4.537 4.537 4.232 0.305 RESID 76 (Y): CA 55.093 55.093 60.089 -4.996 RESID 76 (Y): CB 33.803 33.803 37.617 -3.814 RESID 76 (Y): H 8.659 8.659 8.552 0.107 RESID 77 (L): N 123.387 123.387 120.096 3.291 RESID 77 (L): HA 3.814 3.814 3.699 0.115 RESID 77 (L): CA 55.175 55.175 58.681 -3.506 RESID 77 (L): CB 39.874 39.874 41.676 -1.802 RESID 77 (L): H 8.756 8.756 8.560 0.196 RESID 78 (D): N 120.181 120.181 118.181 2.000 RESID 78 (D): HA 4.295 4.295 4.244 0.051 RESID 78 (D): CA 54.803 54.803 57.623 -2.820 RESID 78 (D): CB 37.823 37.823 40.526 -2.704 RESID 78 (D): H 7.891 7.891 8.049 -0.158 RESID 79 (E): N 120.503 120.503 118.586 1.917 RESID 79 (E): HA 4.018 4.018 4.000 0.018 RESID 79 (E): CA 56.474 56.474 59.043 -2.569 RESID 79 (E): CB 27.204 27.204 29.253 -2.049 RESID 79 (E): H 7.502 7.502 8.134 -0.632 RESID 80 (T): N 111.013 111.013 115.870 -4.857 RESID 80 (T): HA 4.151 4.151 4.048 0.103 RESID 80 (T): CA 61.984 61.984 65.713 -3.729 RESID 80 (T): CB 67.420 67.420 68.698 -1.278 RESID 80 (T): H 7.883 7.883 7.925 -0.042 RESID 81 (R): N 120.172 120.172 121.047 -0.875 RESID 81 (R): HA 4.079 4.079 4.032 0.047 RESID 81 (R): CA 55.137 55.137 58.643 -3.506 RESID 81 (R): H 7.471 7.471 8.445 -0.974 RESID 82 (S): N 113.571 113.571 113.396 0.175 RESID 82 (S): HA 4.329 4.329 4.249 0.080 RESID 82 (S): CA 56.193 56.193 60.591 -4.398 RESID 82 (S): CB 72.312 72.312 63.467 8.845 RESID 82 (S): H 7.744 7.744 8.068 -0.324 RESID 83 (N): N 119.990 119.990 116.924 3.066 RESID 83 (N): HA 4.742 4.742 4.893 -0.151 RESID 83 (N): CA 50.163 50.163 53.164 -3.001 RESID 83 (N): H 7.792 7.792 7.980 -0.188 RESID 84 (S): N 116.799 116.799 114.032 2.767 RESID 84 (S): HA 4.291 4.291 4.471 -0.180 RESID 84 (S): CA 56.325 56.325 57.946 -1.621 RESID 84 (S): H 8.352 8.352 8.012 0.340 RESID 85 (N): N 120.087 120.087 120.502 -0.415 RESID 85 (N): HA 4.667 4.667 4.948 -0.281 RESID 85 (N): CA 50.808 50.808 52.980 -2.172 RESID 85 (N): H 8.362 8.362 8.340 0.022 RESID 86 (S): N 116.068 116.068 114.846 1.222 RESID 86 (S): HA 4.362 4.362 4.778 -0.416 RESID 86 (S): CA 55.853 55.853 56.989 -1.136 RESID 86 (S): H 8.102 8.102 8.123 -0.021 RESID 87 (S): N 117.615 117.615 116.861 0.754 RESID 87 (S): HA 4.302 4.302 4.278 0.024 RESID 87 (S): CA 55.608 55.608 59.815 -4.207 RESID 87 (S): H 8.269 8.269 8.367 -0.098 RESID 88 (S): N 122.455 122.455 112.573 9.882 RESID 88 (S): CA 53.710 53.710 59.107 -5.397 RESID 88 (S): H 8.377 8.377 8.783 -0.406 RESID 89 (N): N 115.430 115.430 117.268 -1.838 RESID 89 (N): CA 58.900 58.900 54.292 4.608 RESID 89 (N): H 8.141 8.141 8.574 -0.433 RESID 90 (K): N 128.071 128.071 119.837 8.234 RESID 90 (K): CA 55.381 55.381 52.808 2.573 RESID 90 (K): H 7.961 7.961 7.811 0.150 RESID 91 (P): HA 3.405 3.405 4.429 -1.024 RESID 91 (P): CA 60.621 60.621 62.777 -2.156 RESID 91 (P): CB 28.693 28.693 32.346 -3.653 RESID 92 (G): N 112.403 112.403 109.211 3.192 RESID 92 (G): CA 43.305 43.305 46.354 -3.049 RESID 92 (G): H 10.139 10.139 8.614 1.525 RESID 93 (T): N 106.254 106.254 111.012 -4.758 RESID 93 (T): HA 4.527 4.527 5.212 -0.685 RESID 93 (T): CA 56.663 56.663 59.512 -2.849 RESID 93 (T): CB 70.927 70.927 71.506 -0.579 RESID 93 (T): H 7.180 7.180 7.347 -0.167 RESID 94 (C): N 121.465 121.465 119.535 1.930 RESID 94 (C): HA 3.450 3.450 3.971 -0.521 RESID 94 (C): CA 60.867 60.867 62.025 -1.158 RESID 94 (C): CB 25.246 25.246 26.043 -0.797 RESID 94 (C): H 8.777 8.777 8.598 0.179 RESID 95 (A): N 119.619 119.619 123.234 -3.615 RESID 95 (A): HA 3.842 3.842 3.819 0.023 RESID 95 (A): CA 52.745 52.745 55.566 -2.821 RESID 95 (A): CB 15.704 15.704 17.716 -2.012 RESID 95 (A): H 8.392 8.392 8.515 -0.123 RESID 96 (H): N 118.081 118.081 119.239 -1.158 RESID 96 (H): HA 4.206 4.206 4.227 -0.021 RESID 96 (H): CA 57.691 57.691 59.454 -1.763 RESID 96 (H): CB 27.084 27.084 29.498 -2.414 RESID 96 (H): H 7.631 7.631 8.490 -0.859 RESID 97 (A): N 123.652 123.652 122.837 0.815 RESID 97 (A): HA 3.941 3.941 4.217 -0.276 RESID 97 (A): CA 53.158 53.158 55.313 -2.155 RESID 97 (A): CB 17.664 17.664 18.547 -0.883 RESID 97 (A): H 7.347 7.347 7.653 -0.306 RESID 98 (I): N 115.278 115.278 119.131 -3.853 RESID 98 (I): HA 3.524 3.524 3.411 0.113 RESID 98 (I): CA 62.983 62.983 65.783 -2.800 RESID 98 (I): CB 35.667 35.667 37.448 -1.781 RESID 98 (I): H 7.916 7.916 8.647 -0.731 RESID 99 (N): N 120.684 120.684 117.479 3.205 RESID 99 (N): HA 4.404 4.404 4.353 0.051 RESID 99 (N): CA 54.139 54.139 56.454 -2.315 RESID 99 (N): CB 36.245 36.245 38.239 -1.994 RESID 99 (N): H 7.978 7.978 8.037 -0.059 RESID 100 (T): N 117.791 117.791 117.114 0.677 RESID 100 (T): HA 3.630 3.630 3.855 -0.225 RESID 100 (T): CA 63.899 63.899 67.050 -3.151 RESID 100 (T): CB 66.038 66.038 68.692 -2.655 RESID 100 (T): H 8.295 8.295 7.973 0.322 RESID 101 (L): HA 3.718 3.718 3.901 -0.183 RESID 101 (L): CA 54.425 54.425 58.326 -3.901 RESID 101 (L): CB 41.188 41.188 41.783 -0.595 RESID 101 (L): H 7.825 7.825 8.417 -0.592 RESID 102 (G): N 105.767 105.767 104.011 1.756 RESID 102 (G): CA 45.341 45.341 46.813 -1.472 RESID 102 (G): H 8.591 8.591 8.459 0.132 RESID 103 (E): N 116.366 116.366 119.189 -2.823 RESID 103 (E): HA 4.067 4.067 4.429 -0.362 RESID 103 (E): CA 55.446 55.446 56.974 -1.528 RESID 103 (E): CB 27.377 27.377 30.552 -3.175 RESID 103 (E): H 7.471 7.471 7.933 -0.462 RESID 104 (V): N 108.377 108.377 113.374 -4.997 RESID 104 (V): HA 4.756 4.756 4.461 0.295 RESID 104 (V): CA 57.855 57.855 62.029 -4.174 RESID 104 (V): CB 30.878 30.878 33.675 -2.797 RESID 104 (V): H 7.016 7.016 7.872 -0.856 RESID 105 (I): N 123.784 123.784 122.952 0.832 RESID 105 (I): HA 3.754 3.754 3.535 0.219 RESID 105 (I): CA 58.400 58.400 64.765 -6.365 RESID 105 (I): CB 35.411 35.411 37.714 -2.303 RESID 105 (I): H 7.197 7.197 8.666 -1.469 RESID 106 (Q): N 121.117 121.117 118.494 2.623 RESID 106 (Q): HA 3.655 3.655 3.762 -0.107 RESID 106 (Q): CA 58.334 58.334 59.119 -0.785 RESID 106 (Q): CB 26.892 26.892 27.305 -0.413 RESID 106 (Q): H 8.549 8.549 8.531 0.018 RESID 107 (E): N 122.716 122.716 121.532 1.184 RESID 107 (E): HA 3.837 3.837 4.120 -0.283 RESID 107 (E): CA 56.588 56.588 58.627 -2.039 RESID 107 (E): CB 26.534 26.534 28.943 -2.409 RESID 107 (E): H 7.762 7.762 8.032 -0.270 RESID 108 (L): N 116.615 116.615 121.426 -4.811 RESID 108 (L): HA 3.979 3.979 3.955 0.024 RESID 108 (L): CA 54.794 54.794 57.839 -3.045 RESID 108 (L): CB 38.497 38.497 41.584 -3.087 RESID 108 (L): H 8.016 8.016 7.562 0.454 RESID 109 (L): N 118.708 118.708 119.031 -0.323 RESID 109 (L): HA 3.840 3.840 3.766 0.074 RESID 109 (L): CA 55.726 55.726 58.907 -3.181 RESID 109 (L): CB 41.322 41.322 41.571 -0.249 RESID 109 (L): H 8.801 8.801 8.442 0.359 RESID 110 (S): N 114.083 114.083 114.454 -0.371 RESID 110 (S): HA 3.848 3.848 4.050 -0.202 RESID 110 (S): CA 60.127 60.127 61.827 -1.700 RESID 110 (S): CB 60.300 60.300 62.722 -2.422 RESID 110 (S): H 8.161 8.161 8.199 -0.038 RESID 111 (D): N 120.151 120.151 122.799 -2.648 RESID 111 (D): HA 4.342 4.342 4.288 0.054 RESID 111 (D): CA 54.767 54.767 56.963 -2.196 RESID 111 (D): CB 39.744 39.744 40.311 -0.567 RESID 111 (D): H 7.614 7.614 8.044 -0.430 RESID 112 (A): N 116.927 116.927 122.837 -5.910 RESID 112 (A): HA 3.589 3.589 3.944 -0.355 RESID 112 (A): CA 52.723 52.723 55.299 -2.576 RESID 112 (A): CB 17.647 17.647 18.579 -0.932 RESID 112 (A): H 7.662 7.662 8.062 -0.400 RESID 113 (I): N 119.039 119.039 117.775 1.264 RESID 113 (I): HA 3.227 3.227 3.575 -0.348 RESID 113 (I): CA 63.680 63.680 64.687 -1.007 RESID 113 (I): CB 36.159 36.159 37.774 -1.615 RESID 113 (I): H 8.681 8.681 8.142 0.539 RESID 114 (A): N 120.055 120.055 121.298 -1.243 RESID 114 (A): HA 3.907 3.907 3.986 -0.079 RESID 114 (A): CA 52.588 52.588 54.403 -1.815 RESID 114 (A): CB 16.131 16.131 18.936 -2.805 RESID 114 (A): H 7.716 7.716 8.013 -0.297 RESID 115 (K): N 113.845 113.845 117.293 -3.448 RESID 115 (K): HA 4.083 4.083 4.059 0.024 RESID 115 (K): CA 53.955 53.955 57.191 -3.236 RESID 115 (K): CB 31.633 31.633 32.083 -0.450 RESID 115 (K): H 7.248 7.248 8.295 -1.047 RESID 116 (S): N 115.794 115.794 112.694 3.100 RESID 116 (S): HA 4.503 4.503 4.476 0.027 RESID 116 (S): CA 57.848 57.848 59.029 -1.181 RESID 116 (S): CB 63.380 63.380 64.559 -1.179 RESID 116 (S): H 7.124 7.124 7.783 -0.659 RESID 117 (N): N 119.747 119.747 120.609 -0.862 RESID 117 (N): HA 4.522 4.522 4.829 -0.307 RESID 117 (N): CA 49.342 49.342 52.055 -2.713 RESID 117 (N): CB 35.282 35.282 39.947 -4.665 RESID 117 (N): H 8.457 8.457 8.296 0.161 RESID 118 (Q): N 117.591 117.591 119.288 -1.697 RESID 118 (Q): HA 3.777 3.777 3.919 -0.142 RESID 118 (Q): CA 57.184 57.184 60.166 -2.982 RESID 118 (Q): CB 31.541 31.541 28.229 3.312 RESID 118 (Q): H 8.418 8.418 8.983 -0.565 RESID 119 (D): N 119.281 119.281 118.368 0.913 RESID 119 (D): HA 4.290 4.290 4.531 -0.241 RESID 119 (D): CA 54.593 54.593 57.873 -3.280 RESID 119 (D): CB 38.903 38.903 40.046 -1.143 RESID 119 (D): H 7.973 7.973 8.661 -0.688 RESID 120 (H): N 118.871 118.871 118.343 0.528 RESID 120 (H): HA 4.340 4.340 4.078 0.262 RESID 120 (H): CA 55.758 55.758 58.737 -2.979 RESID 120 (H): CB 27.728 27.728 29.620 -1.892 RESID 120 (H): H 8.702 8.702 8.382 0.320 RESID 121 (K): N 120.739 120.739 118.615 2.124 RESID 121 (K): HA 3.768 3.768 3.888 -0.120 RESID 121 (K): CA 59.685 59.685 59.787 -0.102 RESID 121 (K): CB 30.924 30.924 31.401 -0.477 RESID 121 (K): H 8.990 8.990 8.860 0.130 RESID 122 (E): N 117.889 117.889 119.608 -1.719 RESID 122 (E): HA 4.062 4.062 4.037 0.025 RESID 122 (E): CA 56.105 56.105 59.459 -3.354 RESID 122 (E): CB 26.691 26.691 29.161 -2.470 RESID 122 (E): H 7.615 7.615 8.042 -0.427 RESID 123 (K): N 119.139 119.139 119.055 0.084 RESID 123 (K): HA 3.959 3.959 4.129 -0.170 RESID 123 (K): CA 56.602 56.602 58.585 -1.983 RESID 123 (K): CB 30.223 30.223 31.923 -1.700 RESID 123 (K): H 7.550 7.550 7.693 -0.143 RESID 124 (I): N 123.103 123.103 120.044 3.059 RESID 124 (I): HA 3.226 3.226 3.415 -0.189 RESID 124 (I): CA 63.684 63.684 65.724 -2.040 RESID 124 (I): CB 34.743 34.743 37.489 -2.746 RESID 124 (I): H 8.356 8.356 7.801 0.555 RESID 125 (R): N 122.162 122.162 119.791 2.371 RESID 125 (R): HA 3.106 3.106 3.821 -0.715 RESID 125 (R): CA 58.024 58.024 59.426 -1.402 RESID 125 (R): CB 31.971 31.971 30.020 1.951 RESID 125 (R): H 7.988 7.988 7.918 0.070 RESID 126 (M): N 115.215 115.215 118.949 -3.734 RESID 126 (M): HA 3.973 3.973 4.089 -0.116 RESID 126 (M): CA 55.896 55.896 58.902 -3.006 RESID 126 (M): CB 29.856 29.856 32.433 -2.577 RESID 126 (M): H 7.455 7.455 7.778 -0.323 RESID 127 (L): N 122.351 122.351 120.549 1.802 RESID 127 (L): HA 3.552 3.552 3.772 -0.220 RESID 127 (L): CA 54.788 54.788 57.768 -2.980 RESID 127 (L): CB 39.278 39.278 41.159 -1.881 RESID 127 (L): H 7.479 7.479 7.788 -0.309 RESID 128 (L): HA 3.883 3.883 3.218 0.665 RESID 128 (L): CA 55.347 55.347 57.937 -2.590 RESID 128 (L): CB 38.809 38.809 41.203 -2.394 RESID 128 (L): H 7.841 7.841 7.828 0.013 RESID 129 (D): N 116.915 116.915 119.192 -2.277 RESID 129 (D): HA 4.387 4.387 4.303 0.084 RESID 129 (D): CA 52.599 52.599 57.708 -5.109 RESID 129 (D): CB 37.866 37.866 40.857 -2.991 RESID 129 (D): H 7.034 7.034 7.722 -0.688 RESID 130 (I): N 124.155 124.155 120.053 4.102 RESID 130 (I): HA 3.643 3.643 3.680 -0.037 RESID 130 (I): CA 63.376 63.376 65.092 -1.716 RESID 130 (I): CB 34.784 34.784 37.753 -2.969 RESID 130 (I): H 7.671 7.671 7.763 -0.092 RESID 131 (W): N 125.421 125.421 120.222 5.199 RESID 131 (W): H 8.831 8.831 7.882 0.949 RESID 142 (L): HA 7.439 7.439 4.809 2.630 RESID 143 (N): HA 4.483 4.483 4.319 0.164 RESID 143 (N): CA 51.737 51.737 55.745 -4.008 RESID 144 (A): N 121.013 121.013 122.737 -1.724 RESID 144 (A): HA 4.104 4.104 3.762 0.342 RESID 144 (A): CA 52.678 52.678 54.630 -1.952 RESID 144 (A): CB 15.376 15.376 18.557 -3.181 RESID 144 (A): H 8.212 8.212 8.051 0.161 RESID 145 (I): N 117.646 117.646 115.395 2.251 RESID 145 (I): HA 3.828 3.828 3.322 0.506 RESID 145 (I): CA 58.344 58.344 62.705 -4.361 RESID 145 (I): CB 37.142 37.142 36.340 0.802 RESID 145 (I): H 7.183 7.183 7.601 -0.418 RESID 146 (R): N 121.150 121.150 120.862 0.288 RESID 146 (R): HA 3.902 3.902 3.874 0.028 RESID 146 (R): CA 58.465 58.465 58.607 -0.142 RESID 146 (R): CB 27.783 27.783 29.875 -2.091 RESID 146 (R): H 8.477 8.477 7.422 1.055 RESID 147 (S): N 111.836 111.836 115.137 -3.301 RESID 147 (S): HA 4.162 4.162 4.413 -0.251 RESID 147 (S): CA 58.642 58.642 58.274 0.368 RESID 147 (S): CB 60.972 60.972 63.201 -2.229 RESID 147 (S): H 8.187 8.187 7.748 0.439 RESID 148 (K): N 118.675 118.675 128.455 -9.780 RESID 148 (K): HA 4.138 4.138 4.026 0.112 RESID 148 (K): CA 56.017 56.017 59.190 -3.173 RESID 148 (K): CB 31.780 31.780 31.590 0.190 RESID 148 (K): H 7.837 7.837 8.625 -0.788 RESID 149 (C): N 113.256 113.256 118.465 -5.209 RESID 149 (C): HA 4.592 4.592 4.108 0.484 RESID 149 (C): CA 52.012 52.012 62.904 -10.892 RESID 149 (C): H 8.267 8.267 8.001 0.266 RESID 150 (F): N 116.623 116.623 120.471 -3.848 RESID 150 (F): HA 4.944 4.944 3.985 0.959 RESID 150 (F): CA 54.409 54.409 62.354 -7.945 RESID 150 (F): CB 37.053 37.053 37.885 -0.832 RESID 150 (F): H 7.373 7.373 8.752 -1.379 RESID 151 (A): N 122.583 122.583 120.785 1.798 RESID 151 (A): HA 4.179 4.179 3.872 0.307 RESID 151 (A): CA 50.641 50.641 55.143 -4.502 RESID 151 (A): CB 15.939 15.939 18.412 -2.473 RESID 151 (A): H 7.710 7.710 8.634 -0.924 RESID 152 (M): N 118.250 118.250 116.988 1.262 RESID 152 (M): HA 4.262 4.262 4.015 0.247 RESID 152 (M): CA 53.482 53.482 59.381 -5.899 RESID 152 (M): CB 30.488 30.488 32.588 -2.100 RESID 152 (M): H 8.086 8.086 8.071 0.015 RESID 153 (D): N 121.780 121.780 118.688 3.092 RESID 153 (D): HA 4.478 4.478 4.562 -0.084 RESID 153 (D): CA 51.626 51.626 57.317 -5.691 RESID 153 (D): CB 38.460 38.460 41.471 -3.011 RESID 153 (D): H 8.299 8.299 7.938 0.361 RESID 154 (L): N 122.337 122.337 118.993 3.344 RESID 154 (L): HA 4.108 4.108 4.041 0.067 RESID 154 (L): CA 52.853 52.853 57.868 -5.015 RESID 154 (L): CB 39.716 39.716 42.157 -2.441 RESID 154 (L): H 8.072 8.072 8.241 -0.169 RESID 155 (E): N 119.995 119.995 115.911 4.084 RESID 155 (E): HA 3.995 3.995 4.387 -0.392 RESID 155 (E): CA 54.299 54.299 55.165 -0.866 RESID 155 (E): CB 27.634 27.634 29.026 -1.392 RESID 155 (E): H 8.151 8.151 7.589 0.562 RESID 156 (H): N 118.980 118.980 120.116 -1.136 RESID 156 (H): HA 4.220 4.220 4.249 -0.029 RESID 156 (H): CA 53.443 53.443 56.704 -3.261 RESID 156 (H): H 8.007 8.007 8.168 -0.161 RESID 157 (H): N 121.956 121.956 117.964 3.992 RESID 157 (H): HA 4.411 4.411 4.147 0.264 RESID 157 (H): CA 53.252 53.252 57.163 -3.912 RESID 157 (H): H 8.580 8.580 8.035 0.545 RESID 158 (H): N 125.474 125.474 121.274 4.200 RESID 158 (H): CA 54.628 54.628 54.816 -0.188 RESID 158 (H): H 7.906 7.906 8.671 -0.765 N HA C CA CB H RESID 5 (D): 3.115 -0.466 ----- -2.204 -4.142 0.165 RESID 6 (D): 1.386 -0.484 ----- -2.866 -3.125 0.804 RESID 7 (F): 3.246 -0.245 ----- -1.932 -2.501 -0.443 RESID 8 (Q): -2.955 -0.072 ----- -4.655 -3.606 -0.306 RESID 9 (N): 0.426 -0.035 ----- -3.104 -2.000 0.021 RESID 10 (F): 3.674 -0.305 ----- -2.078 -3.243 -0.457 RESID 11 (V): -0.038 -0.223 ----- -2.258 -1.235 -0.422 RESID 12 (A): -1.889 0.082 ----- -3.165 -2.243 -0.441 RESID 13 (T): 0.429 -0.145 ----- -2.609 -3.423 -0.129 RESID 14 (L): 4.002 -0.144 ----- -2.412 -2.447 0.408 RESID 15 (E): -1.935 -0.066 ----- -3.313 -2.142 0.040 RESID 16 (S): -0.009 0.013 ----- -2.757 -2.758 -0.398 RESID 17 (F): 2.141 -0.285 ----- -1.278 -1.889 0.068 RESID 18 (K): -1.507 -0.114 ----- -2.025 -2.268 0.115 RESID 19 (D): -2.880 0.053 ----- -3.773 -2.700 -0.428 RESID 20 (L): 0.173 0.242 ----- -4.941 ----- -0.399 RESID 21 (K): 7.046 -0.219 ----- -1.449 -1.066 0.549 RESID 22 (S): -2.391 -0.287 ----- -3.764 -3.055 0.373 RESID 23 (G): -2.145 ----- ----- -1.288 ----- -1.680 RESID 24 (I): 1.537 -0.606 ----- -1.867 -1.048 0.075 RESID 25 (S): -4.294 0.425 ----- -4.865 -3.179 -2.866 RESID 26 (G): 6.418 ----- ----- -1.506 ----- -0.121 RESID 27 (S): 4.116 0.342 ----- -2.930 -0.705 1.552 RESID 28 (R): 3.839 0.120 ----- -2.404 -0.892 0.079 RESID 29 (I): 0.399 -0.192 ----- -0.720 -1.684 0.693 RESID 30 (K): 4.160 0.084 ----- -2.691 -2.784 -0.191 RESID 31 (K): 0.803 -0.025 ----- -1.746 -1.946 -0.321 RESID 32 (L): -1.137 -0.144 ----- -3.356 -1.773 0.110 RESID 33 (T): 0.661 -0.312 ----- -2.942 -2.417 -0.571 RESID 34 (T): 1.199 -0.139 ----- -2.350 -2.273 0.583 RESID 35 (Y): -1.552 0.236 ----- -1.480 -2.265 -0.532 RESID 36 (A): -0.377 0.092 ----- -1.695 -3.748 0.189 RESID 37 (L): 2.619 0.157 ----- -2.951 -0.563 0.268 RESID 38 (D): 1.402 0.241 ----- -4.008 -2.198 -0.505 RESID 39 (H): 0.394 -0.032 ----- -1.886 -4.031 -0.566 RESID 40 (I): -0.737 -0.490 ----- 1.464 -1.169 -0.609 RESID 41 (D): -3.611 -0.410 ----- 0.088 -3.731 -0.177 RESID 42 (I): 0.785 0.224 ----- -2.022 -3.161 0.226 RESID 43 (E): -1.893 -0.117 ----- -3.043 -4.632 0.110 RESID 44 (S): -2.041 -0.210 ----- -3.125 -3.238 0.225 RESID 45 (K): 1.271 -0.048 ----- -3.017 -1.250 -1.084 RESID 46 (I): -0.706 -0.413 ----- -1.801 -0.790 -0.704 RESID 47 (I): -0.794 0.122 ----- -5.478 -4.378 1.180 RESID 48 (S): -3.036 -0.160 ----- -2.220 -2.792 -1.175 RESID 49 (L): -3.136 0.031 ----- -2.757 -2.248 -0.834 RESID 50 (I): -2.236 0.548 ----- -2.053 ----- 0.246 RESID 51 (I): 4.017 -0.074 ----- -1.868 -1.862 0.011 RESID 52 (D): -0.414 -0.027 ----- -3.305 -3.457 -0.582 RESID 53 (Y): -1.676 -0.313 ----- -1.350 -2.454 -0.504 RESID 54 (S): -3.999 -0.155 ----- -2.639 -0.971 -0.757 RESID 55 (R): -7.032 0.112 ----- -1.867 -1.083 0.149 RESID 56 (L): -3.546 0.263 ----- -4.523 -0.999 -0.301 RESID 57 (C): 3.751 -0.142 ----- -4.117 -5.046 0.412 RESID 58 (P): ----- -0.138 ----- -1.941 -2.344 ----- RESID 59 (D): 5.853 -0.224 ----- -2.309 -2.601 -0.288 RESID 60 (S): -6.780 0.073 ----- -4.658 -0.923 -0.334 RESID 61 (H): 2.293 0.339 ----- -3.719 0.481 0.138 RESID 62 (K): 1.582 -0.274 ----- -3.834 -1.855 -0.608 RESID 63 (L): -2.359 -0.313 ----- -0.921 -3.196 -0.237 RESID 64 (G): -0.638 ----- ----- -1.691 ----- 0.855 RESID 65 (S): 0.027 0.347 ----- -2.816 4.247 -0.436 RESID 66 (L): 2.031 0.437 ----- -4.166 -3.616 -0.644 RESID 67 (Y): 3.984 0.367 ----- -7.877 -3.378 0.472 RESID 68 (I): 0.936 -0.404 ----- -1.794 -1.857 0.211 RESID 69 (I): -1.604 -0.204 ----- -2.315 -1.450 -1.580 RESID 70 (D): -1.321 0.049 ----- -1.863 0.662 0.825 RESID 71 (S): -5.283 -0.150 ----- -2.900 -1.927 0.133 RESID 72 (I): -3.483 -0.313 ----- -1.559 -1.786 0.065 RESID 73 (G): -0.325 ----- ----- -2.345 ----- 0.252 RESID 74 (R): -4.314 0.173 ----- -0.552 -2.412 0.572 RESID 75 (A): 1.890 0.192 ----- -2.326 -3.085 -0.198 RESID 76 (Y): 0.387 0.305 ----- -4.996 -3.814 0.107 RESID 77 (L): 3.291 0.115 ----- -3.506 -1.802 0.196 RESID 78 (D): 2.000 0.051 ----- -2.820 -2.704 -0.158 RESID 79 (E): 1.917 0.018 ----- -2.569 -2.049 -0.632 RESID 80 (T): -4.857 0.103 ----- -3.729 -1.278 -0.042 RESID 81 (R): -0.875 0.047 ----- -3.506 ----- -0.974 RESID 82 (S): 0.175 0.080 ----- -4.398 8.845 -0.324 RESID 83 (N): 3.066 -0.151 ----- -3.001 ----- -0.188 RESID 84 (S): 2.767 -0.180 ----- -1.621 ----- 0.340 RESID 85 (N): -0.415 -0.281 ----- -2.172 ----- 0.022 RESID 86 (S): 1.222 -0.416 ----- -1.136 ----- -0.021 RESID 87 (S): 0.754 0.024 ----- -4.207 ----- -0.098 RESID 88 (S): 9.882 ----- ----- -5.397 ----- -0.406 RESID 89 (N): -1.838 ----- ----- 4.608 ----- -0.433 RESID 90 (K): 8.234 ----- ----- 2.573 ----- 0.150 RESID 91 (P): ----- -1.024 ----- -2.156 -3.653 ----- RESID 92 (G): 3.192 ----- ----- -3.049 ----- 1.525 RESID 93 (T): -4.758 -0.685 ----- -2.849 -0.579 -0.167 RESID 94 (C): 1.930 -0.521 ----- -1.158 -0.797 0.179 RESID 95 (A): -3.615 0.023 ----- -2.821 -2.012 -0.123 RESID 96 (H): -1.158 -0.021 ----- -1.763 -2.414 -0.859 RESID 97 (A): 0.815 -0.276 ----- -2.155 -0.883 -0.306 RESID 98 (I): -3.853 0.113 ----- -2.800 -1.781 -0.731 RESID 99 (N): 3.205 0.051 ----- -2.315 -1.994 -0.059 RESID 100 (T): 0.677 -0.225 ----- -3.151 -2.655 0.322 RESID 101 (L): ----- -0.183 ----- -3.901 -0.595 -0.592 RESID 102 (G): 1.756 ----- ----- -1.472 ----- 0.132 RESID 103 (E): -2.823 -0.362 ----- -1.528 -3.175 -0.462 RESID 104 (V): -4.997 0.295 ----- -4.174 -2.797 -0.856 RESID 105 (I): 0.832 0.219 ----- -6.365 -2.303 -1.469 RESID 106 (Q): 2.623 -0.107 ----- -0.785 -0.413 0.018 RESID 107 (E): 1.184 -0.283 ----- -2.039 -2.409 -0.270 RESID 108 (L): -4.811 0.024 ----- -3.045 -3.087 0.454 RESID 109 (L): -0.323 0.074 ----- -3.181 -0.249 0.359 RESID 110 (S): -0.371 -0.202 ----- -1.700 -2.422 -0.038 RESID 111 (D): -2.648 0.054 ----- -2.196 -0.567 -0.430 RESID 112 (A): -5.910 -0.355 ----- -2.576 -0.932 -0.400 RESID 113 (I): 1.264 -0.348 ----- -1.007 -1.615 0.539 RESID 114 (A): -1.243 -0.079 ----- -1.815 -2.805 -0.297 RESID 115 (K): -3.448 0.024 ----- -3.236 -0.450 -1.047 RESID 116 (S): 3.100 0.027 ----- -1.181 -1.179 -0.659 RESID 117 (N): -0.862 -0.307 ----- -2.713 -4.665 0.161 RESID 118 (Q): -1.697 -0.142 ----- -2.982 3.312 -0.565 RESID 119 (D): 0.913 -0.241 ----- -3.280 -1.143 -0.688 RESID 120 (H): 0.528 0.262 ----- -2.979 -1.892 0.320 RESID 121 (K): 2.124 -0.120 ----- -0.102 -0.477 0.130 RESID 122 (E): -1.719 0.025 ----- -3.354 -2.470 -0.427 RESID 123 (K): 0.084 -0.170 ----- -1.983 -1.700 -0.143 RESID 124 (I): 3.059 -0.189 ----- -2.040 -2.746 0.555 RESID 125 (R): 2.371 -0.715 ----- -1.402 1.951 0.070 RESID 126 (M): -3.734 -0.116 ----- -3.006 -2.577 -0.323 RESID 127 (L): 1.802 -0.220 ----- -2.980 -1.881 -0.309 RESID 128 (L): ----- 0.665 ----- -2.590 -2.394 0.013 RESID 129 (D): -2.277 0.084 ----- -5.109 -2.991 -0.688 RESID 130 (I): 4.102 -0.037 ----- -1.716 -2.969 -0.092 RESID 131 (W): 5.199 ----- ----- ----- ----- 0.949 RESID 142 (L): ----- 2.630 ----- ----- ----- ----- RESID 143 (N): ----- 0.164 ----- -4.008 ----- ----- RESID 144 (A): -1.724 0.342 ----- -1.952 -3.181 0.161 RESID 145 (I): 2.251 0.506 ----- -4.361 0.802 -0.418 RESID 146 (R): 0.288 0.028 ----- -0.142 -2.091 1.055 RESID 147 (S): -3.301 -0.251 ----- 0.368 -2.229 0.439 RESID 148 (K): -9.780 0.112 ----- -3.173 0.190 -0.788 RESID 149 (C): -5.209 0.484 ----- -10.892 ----- 0.266 RESID 150 (F): -3.848 0.959 ----- -7.945 -0.832 -1.379 RESID 151 (A): 1.798 0.307 ----- -4.502 -2.473 -0.924 RESID 152 (M): 1.262 0.247 ----- -5.899 -2.100 0.015 RESID 153 (D): 3.092 -0.084 ----- -5.691 -3.011 0.361 RESID 154 (L): 3.344 0.067 ----- -5.015 -2.441 -0.169 RESID 155 (E): 4.084 -0.392 ----- -0.866 -1.392 0.562 RESID 156 (H): -1.136 -0.029 ----- -3.261 ----- -0.161 RESID 157 (H): 3.992 0.264 ----- -3.912 ----- 0.545 RESID 158 (H): 4.200 ----- ----- -0.188 ----- -0.765 DATA CS_STAT_INFO N RMS: 3.164 ppm Count: 138 Average Difference: -0.095 +/- 3.174 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 146 Average Difference: 0.028 +/- 0.373 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: 3.219 ppm Count: 143 Average Difference: 2.696 +/- 1.766 ppm DATA CS_STAT_INFO CB RMS: 2.568 ppm Count: 120 Average Difference: 1.913 +/- 1.719 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 140 Average Difference: 0.140 +/- 0.601 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (D): HA 4.315 4.315 4.534 -0.219 RESID 4 (D): CA 51.714 51.714 55.138 -3.424 RESID 5 (D): N 120.880 120.880 120.287 0.593 RESID 5 (D): HA 4.454 4.454 4.950 -0.496 RESID 5 (D): CA 52.575 52.575 53.675 -1.100 RESID 5 (D): CB 38.724 38.724 42.359 -3.635 RESID 5 (D): H 8.277 8.277 7.536 0.741 RESID 6 (D): N 120.876 120.876 121.029 -0.153 RESID 6 (D): HA 4.482 4.482 5.107 -0.625 RESID 6 (D): CA 52.962 52.962 52.616 0.346 RESID 6 (D): CB 38.558 38.558 43.233 -4.675 RESID 6 (D): H 8.497 8.497 8.197 0.300 RESID 7 (F): N 122.789 122.789 120.752 2.037 RESID 7 (F): HA 4.109 4.109 4.299 -0.190 RESID 7 (F): CA 58.870 58.870 60.858 -1.988 RESID 7 (F): CB 36.667 36.667 39.561 -2.894 RESID 7 (F): H 8.337 8.337 8.812 -0.475 RESID 8 (Q): N 116.255 116.255 119.330 -3.075 RESID 8 (Q): HA 3.749 3.749 3.823 -0.074 RESID 8 (Q): CA 55.726 55.726 59.611 -3.885 RESID 8 (Q): CB 24.788 24.788 28.041 -3.253 RESID 8 (Q): H 8.488 8.488 8.709 -0.221 RESID 9 (N): N 118.242 118.242 118.152 0.090 RESID 9 (N): HA 4.314 4.314 4.315 -0.001 RESID 9 (N): CA 53.575 53.575 56.199 -2.624 RESID 9 (N): CB 36.253 36.253 38.368 -2.115 RESID 9 (N): H 7.801 7.801 7.784 0.017 RESID 10 (F): N 124.982 124.982 121.276 3.706 RESID 10 (F): HA 3.454 3.454 3.739 -0.285 RESID 10 (F): CA 58.994 58.994 60.788 -1.794 RESID 10 (F): CB 35.035 35.035 38.286 -3.251 RESID 10 (F): H 6.924 6.924 6.984 -0.060 RESID 11 (V): N 118.513 118.513 118.522 -0.009 RESID 11 (V): HA 2.834 2.834 3.065 -0.231 RESID 11 (V): CA 64.231 64.231 66.334 -2.103 RESID 11 (V): CB 30.078 30.078 30.742 -0.664 RESID 11 (V): H 7.448 7.448 7.944 -0.496 RESID 12 (A): N 119.214 119.214 121.410 -2.196 RESID 12 (A): HA 3.884 3.884 3.813 0.071 RESID 12 (A): CA 52.426 52.426 55.677 -3.251 RESID 12 (A): CB 15.649 15.649 18.055 -2.406 RESID 12 (A): H 8.028 8.028 8.514 -0.486 RESID 13 (T): N 116.435 116.435 115.747 0.688 RESID 13 (T): HA 3.624 3.624 3.818 -0.194 RESID 13 (T): CA 64.041 64.041 66.082 -2.041 RESID 13 (T): CB 65.118 65.118 68.284 -3.166 RESID 13 (T): H 7.638 7.638 7.739 -0.101 RESID 14 (L): N 126.284 126.284 121.907 4.377 RESID 14 (L): HA 3.630 3.630 3.679 -0.049 RESID 14 (L): CA 55.487 55.487 58.005 -2.518 RESID 14 (L): CB 38.852 38.852 41.207 -2.355 RESID 14 (L): H 7.975 7.975 7.605 0.370 RESID 15 (E): N 116.145 116.145 118.418 -2.273 RESID 15 (E): HA 3.817 3.817 3.856 -0.039 RESID 15 (E): CA 56.394 56.394 59.690 -3.296 RESID 15 (E): CB 26.908 26.908 28.998 -2.090 RESID 15 (E): H 8.503 8.503 8.455 0.048 RESID 16 (S): N 114.452 114.452 114.428 0.024 RESID 16 (S): HA 4.196 4.196 4.199 -0.003 RESID 16 (S): CA 58.515 58.515 60.876 -2.361 RESID 16 (S): CB 60.155 60.155 62.750 -2.595 RESID 16 (S): H 7.643 7.643 7.989 -0.346 RESID 17 (F): N 124.020 124.020 121.929 2.091 RESID 17 (F): HA 3.824 3.824 4.128 -0.304 RESID 17 (F): CA 59.335 59.335 60.538 -1.203 RESID 17 (F): CB 36.854 36.854 38.824 -1.970 RESID 17 (F): H 8.082 8.082 7.995 0.087 RESID 18 (K): N 116.570 116.570 118.361 -1.791 RESID 18 (K): HA 3.947 3.947 4.105 -0.158 RESID 18 (K): CA 56.855 56.855 59.050 -2.195 RESID 18 (K): CB 29.452 29.452 31.802 -2.350 RESID 18 (K): H 7.849 7.849 7.837 0.012 RESID 19 (D): N 116.332 116.332 119.285 -2.953 RESID 19 (D): HA 4.539 4.539 4.463 0.076 RESID 19 (D): CA 52.157 52.157 55.905 -3.748 RESID 19 (D): CB 38.703 38.703 41.312 -2.609 RESID 19 (D): H 7.276 7.276 7.670 -0.394 RESID 20 (L): N 119.769 119.769 119.354 0.415 RESID 20 (L): HA 4.399 4.399 4.183 0.216 RESID 20 (L): CA 50.999 50.999 55.904 -4.905 RESID 20 (L): H 7.226 7.226 7.863 -0.637 RESID 21 (K): N 126.041 126.041 117.528 8.513 RESID 21 (K): HA 4.063 4.063 4.428 -0.365 RESID 21 (K): CA 56.849 56.849 57.427 -0.578 RESID 21 (K): CB 31.634 31.634 32.543 -0.909 RESID 21 (K): H 9.203 9.203 8.729 0.474 RESID 22 (S): N 109.885 109.885 113.825 -3.940 RESID 22 (S): HA 4.322 4.322 4.546 -0.224 RESID 22 (S): CA 55.254 55.254 59.200 -3.946 RESID 22 (S): CB 62.254 62.254 65.100 -2.846 RESID 22 (S): H 8.607 8.607 8.185 0.422 RESID 23 (G): N 106.286 106.286 108.631 -2.345 RESID 23 (G): CA 43.980 43.980 45.105 -1.125 RESID 23 (G): H 6.619 6.619 8.534 -1.915 RESID 24 (I): N 118.883 118.883 118.872 0.011 RESID 24 (I): HA 3.984 3.984 4.684 -0.700 RESID 24 (I): CA 59.167 59.167 59.645 -0.478 RESID 24 (I): CB 39.646 39.646 39.977 -0.331 RESID 24 (I): H 7.929 7.929 7.742 0.186 RESID 25 (S): N 117.952 117.952 122.727 -4.775 RESID 25 (S): HA 5.093 5.093 4.668 0.425 RESID 25 (S): CA 52.534 52.534 57.586 -5.051 RESID 25 (S): CB 61.938 61.938 66.156 -4.218 RESID 25 (S): H 5.660 5.660 8.928 -3.268 RESID 26 (G): N 120.266 120.266 114.094 6.172 RESID 26 (G): CA 45.487 45.487 47.618 -2.131 RESID 26 (G): H 8.596 8.596 8.925 -0.329 RESID 27 (S): N 120.500 120.500 116.749 3.751 RESID 27 (S): HA 4.410 4.410 4.178 0.232 RESID 27 (S): CA 58.793 58.793 61.434 -2.641 RESID 27 (S): CB 62.224 62.224 62.934 -0.710 RESID 27 (S): H 9.846 9.846 8.222 1.624 RESID 28 (R): N 123.779 123.779 120.389 3.390 RESID 28 (R): HA 3.885 3.885 3.819 0.066 RESID 28 (R): CA 56.840 56.840 58.908 -2.068 RESID 28 (R): CB 28.114 28.114 28.871 -0.757 RESID 28 (R): H 8.034 8.034 7.959 0.075 RESID 29 (I): N 120.700 120.700 120.424 0.276 RESID 29 (I): HA 3.472 3.472 3.699 -0.227 RESID 29 (I): CA 64.629 64.629 65.392 -0.763 RESID 29 (I): CB 35.668 35.668 37.364 -1.696 RESID 29 (I): H 8.374 8.374 7.903 0.471 RESID 30 (K): N 124.209 124.209 120.453 3.756 RESID 30 (K): HA 4.028 4.028 3.990 0.038 RESID 30 (K): CA 57.401 57.401 59.946 -2.545 RESID 30 (K): CB 29.280 29.280 32.090 -2.810 RESID 30 (K): H 8.231 8.231 8.440 -0.209 RESID 31 (K): N 120.422 120.422 119.622 0.800 RESID 31 (K): HA 4.038 4.038 4.094 -0.056 RESID 31 (K): CA 57.618 57.618 59.216 -1.598 RESID 31 (K): CB 30.169 30.169 32.043 -1.874 RESID 31 (K): H 7.449 7.449 7.867 -0.418 RESID 32 (L): N 118.348 118.348 119.696 -1.348 RESID 32 (L): HA 4.061 4.061 4.177 -0.116 RESID 32 (L): CA 55.410 55.410 58.811 -3.401 RESID 32 (L): CB 39.782 39.782 41.382 -1.600 RESID 32 (L): H 8.186 8.186 8.126 0.061 RESID 33 (T): N 116.500 116.500 115.344 1.156 RESID 33 (T): HA 3.662 3.662 4.043 -0.381 RESID 33 (T): CA 64.726 64.726 67.263 -2.537 RESID 33 (T): CB 66.097 66.097 68.056 -1.959 RESID 33 (T): H 8.066 8.066 8.687 -0.621 RESID 34 (T): N 119.029 119.029 118.363 0.666 RESID 34 (T): HA 3.759 3.759 3.985 -0.226 RESID 34 (T): CA 64.291 64.291 66.195 -1.903 RESID 34 (T): CB 66.733 66.733 68.763 -2.030 RESID 34 (T): H 8.685 8.685 8.081 0.604 RESID 35 (Y): N 120.298 120.298 122.658 -2.360 RESID 35 (Y): HA 4.202 4.202 4.047 0.155 RESID 35 (Y): CA 60.154 60.154 62.131 -1.977 RESID 35 (Y): CB 36.010 36.010 38.176 -2.167 RESID 35 (Y): H 7.663 7.663 8.327 -0.664 RESID 36 (A): N 121.480 121.480 121.879 -0.399 RESID 36 (A): HA 3.912 3.912 3.962 -0.050 RESID 36 (A): CA 53.136 53.136 54.931 -1.795 RESID 36 (A): CB 14.873 14.873 18.552 -3.679 RESID 36 (A): H 8.543 8.543 8.400 0.143 RESID 37 (L): N 120.767 120.767 118.958 1.809 RESID 37 (L): HA 4.103 4.103 3.995 0.108 RESID 37 (L): CA 54.840 54.840 57.446 -2.606 RESID 37 (L): CB 40.182 40.182 40.572 -0.390 RESID 37 (L): H 8.351 8.351 8.280 0.071 RESID 38 (D): N 119.008 119.008 117.754 1.254 RESID 38 (D): HA 4.456 4.456 4.315 0.141 RESID 38 (D): CA 52.140 52.140 56.511 -4.371 RESID 38 (D): CB 38.899 38.899 41.386 -2.487 RESID 38 (D): H 7.557 7.557 8.139 -0.582 RESID 39 (H): N 118.142 118.142 117.914 0.228 RESID 39 (H): HA 4.625 4.625 4.644 -0.019 RESID 39 (H): CA 52.146 52.146 54.493 -2.347 RESID 39 (H): CB 25.506 25.506 30.432 -4.926 RESID 39 (H): H 7.094 7.094 7.712 -0.618 RESID 40 (I): N 121.885 121.885 125.671 -3.786 RESID 40 (I): HA 3.426 3.426 3.990 -0.564 RESID 40 (I): CA 62.593 62.593 61.009 1.584 RESID 40 (I): CB 36.173 36.173 36.915 -0.742 RESID 40 (I): H 7.630 7.630 8.553 -0.923 RESID 41 (D): N 114.814 114.814 118.863 -4.049 RESID 41 (D): HA 4.186 4.186 4.539 -0.353 RESID 41 (D): CA 54.016 54.016 54.059 -0.043 RESID 41 (D): CB 36.836 36.836 40.836 -4.000 RESID 41 (D): H 8.433 8.433 8.636 -0.203 RESID 42 (I): N 113.793 113.793 113.076 0.717 RESID 42 (I): HA 4.712 4.712 4.417 0.295 RESID 42 (I): CA 58.241 58.241 59.931 -1.690 RESID 42 (I): CB 34.896 34.896 38.128 -3.232 RESID 42 (I): H 7.447 7.447 7.042 0.405 RESID 43 (E): N 120.845 120.845 122.996 -2.151 RESID 43 (E): HA 4.046 4.046 4.095 -0.049 RESID 43 (E): CA 56.768 56.768 59.574 -2.806 RESID 43 (E): CB 24.017 24.017 28.450 -4.433 RESID 43 (E): H 8.195 8.195 7.860 0.335 RESID 44 (S): N 113.781 113.781 116.236 -2.455 RESID 44 (S): HA 3.944 3.944 4.116 -0.172 RESID 44 (S): CA 59.590 59.590 61.899 -2.309 RESID 44 (S): CB 59.878 59.878 62.658 -2.780 RESID 44 (S): H 8.728 8.728 8.590 0.138 RESID 45 (K): N 121.258 121.258 121.617 -0.359 RESID 45 (K): HA 4.079 4.079 4.012 0.067 RESID 45 (K): CA 56.190 56.190 58.777 -2.587 RESID 45 (K): CB 30.477 30.477 31.260 -0.783 RESID 45 (K): H 7.329 7.329 8.221 -0.892 RESID 46 (I): N 121.022 121.022 121.703 -0.681 RESID 46 (I): HA 3.363 3.363 3.878 -0.515 RESID 46 (I): CA 63.257 63.257 65.110 -1.853 RESID 46 (I): CB 36.892 36.892 37.700 -0.808 RESID 46 (I): H 7.360 7.360 8.041 -0.681 RESID 47 (I): N 118.543 118.543 119.536 -0.993 RESID 47 (I): HA 3.739 3.739 3.652 0.087 RESID 47 (I): CA 58.657 58.657 64.283 -5.626 RESID 47 (I): CB 32.128 32.128 36.363 -4.235 RESID 47 (I): H 9.378 9.378 8.220 1.158 RESID 48 (S): N 113.001 113.001 114.980 -1.979 RESID 48 (S): HA 4.016 4.016 4.214 -0.198 RESID 48 (S): CA 59.574 59.574 62.054 -2.480 RESID 48 (S): CB 60.341 60.341 62.876 -2.535 RESID 48 (S): H 7.382 7.382 8.633 -1.251 RESID 49 (L): N 120.059 120.059 123.263 -3.204 RESID 49 (L): HA 4.170 4.170 4.174 -0.004 RESID 49 (L): CA 55.666 55.666 58.408 -2.743 RESID 49 (L): CB 39.750 39.750 42.040 -2.290 RESID 49 (L): H 7.477 7.477 8.294 -0.817 RESID 50 (I): N 115.429 115.429 117.551 -2.122 RESID 50 (I): HA 4.093 4.093 3.519 0.574 RESID 50 (I): CA 62.804 62.804 65.042 -2.238 RESID 50 (I): H 8.081 8.081 7.846 0.235 RESID 51 (I): N 125.106 125.106 122.229 2.877 RESID 51 (I): HA 3.455 3.455 3.565 -0.110 RESID 51 (I): CA 64.148 64.148 66.078 -1.930 RESID 51 (I): CB 35.719 35.719 37.735 -2.016 RESID 51 (I): H 8.194 8.194 8.077 0.117 RESID 52 (D): N 119.519 119.519 119.305 0.214 RESID 52 (D): HA 4.244 4.244 4.283 -0.039 RESID 52 (D): CA 54.984 54.984 57.883 -2.899 RESID 52 (D): CB 37.865 37.865 40.891 -3.026 RESID 52 (D): H 7.850 7.850 8.281 -0.431 RESID 53 (Y): N 118.402 118.402 120.300 -1.898 RESID 53 (Y): HA 3.892 3.892 4.015 -0.123 RESID 53 (Y): CA 59.745 59.745 61.250 -1.505 RESID 53 (Y): CB 35.864 35.864 38.479 -2.615 RESID 53 (Y): H 8.260 8.260 8.692 -0.432 RESID 54 (S): N 111.626 111.626 116.526 -4.900 RESID 54 (S): HA 4.058 4.058 4.004 0.054 RESID 54 (S): CA 58.733 58.733 60.941 -2.208 RESID 54 (S): CB 62.430 62.430 63.620 -1.190 RESID 54 (S): H 7.316 7.316 8.017 -0.701 RESID 55 (R): N 114.937 114.937 120.744 -5.807 RESID 55 (R): HA 4.172 4.172 3.490 0.682 RESID 55 (R): CA 56.273 56.273 57.791 -1.518 RESID 55 (R): CB 28.250 28.250 29.662 -1.412 RESID 55 (R): H 7.901 7.901 7.512 0.389 RESID 56 (L): N 116.307 116.307 118.650 -2.343 RESID 56 (L): HA 4.203 4.203 4.026 0.177 RESID 56 (L): CA 52.800 52.800 56.653 -3.853 RESID 56 (L): CB 40.868 40.868 42.267 -1.399 RESID 56 (L): H 7.802 7.802 7.735 0.067 RESID 57 (C): N 119.062 119.062 117.213 1.849 RESID 57 (C): HA 4.240 4.240 4.121 0.119 RESID 57 (C): CA 53.750 53.750 58.399 -4.649 RESID 57 (C): CB 22.076 22.076 25.974 -3.898 RESID 57 (C): H 7.717 7.717 7.527 0.190 RESID 58 (P): HA 4.345 4.345 4.505 -0.160 RESID 58 (P): CA 60.482 60.482 62.823 -2.341 RESID 58 (P): CB 30.160 30.160 32.180 -2.020 RESID 59 (D): N 123.671 123.671 117.763 5.908 RESID 59 (D): HA 3.917 3.917 4.086 -0.169 RESID 59 (D): CA 55.814 55.814 58.220 -2.406 RESID 59 (D): CB 36.924 36.924 39.219 -2.296 RESID 59 (D): H 8.696 8.696 8.668 0.028 RESID 60 (S): N 110.600 110.600 115.638 -5.038 RESID 60 (S): HA 4.103 4.103 4.003 0.100 RESID 60 (S): CA 57.379 57.379 61.387 -4.008 RESID 60 (S): CB 61.562 61.562 62.326 -0.764 RESID 60 (S): H 8.119 8.119 8.514 -0.395 RESID 61 (H): N 122.391 122.391 120.206 2.185 RESID 61 (H): HA 4.633 4.633 4.026 0.607 RESID 61 (H): CA 54.714 54.714 58.844 -4.130 RESID 61 (H): CB 29.942 29.942 28.953 0.989 RESID 61 (H): H 8.123 8.123 8.491 -0.368 RESID 62 (K): N 121.665 121.665 119.445 2.220 RESID 62 (K): HA 3.695 3.695 3.223 0.472 RESID 62 (K): CA 55.760 55.760 58.844 -3.084 RESID 62 (K): CB 30.296 30.296 31.576 -1.280 RESID 62 (K): H 7.512 7.512 6.844 0.668 RESID 63 (L): N 117.792 117.792 119.863 -2.071 RESID 63 (L): HA 3.458 3.458 3.772 -0.314 RESID 63 (L): CA 56.625 56.625 57.153 -0.528 RESID 63 (L): CB 38.049 38.049 40.990 -2.941 RESID 63 (L): H 8.136 8.136 7.091 1.045 RESID 64 (G): N 105.340 105.340 105.807 -0.467 RESID 64 (G): CA 45.547 45.547 47.323 -1.776 RESID 64 (G): H 8.616 8.616 8.341 0.275 RESID 65 (S): N 117.745 117.745 117.828 -0.083 RESID 65 (S): HA 4.265 4.265 4.143 0.122 RESID 65 (S): CA 58.998 58.998 61.223 -2.225 RESID 65 (S): CB 67.350 67.350 62.896 4.454 RESID 65 (S): H 7.894 7.894 7.869 0.025 RESID 66 (L): N 124.161 124.161 121.170 2.991 RESID 66 (L): HA 4.301 4.301 3.992 0.309 RESID 66 (L): CA 54.055 54.055 58.466 -4.411 RESID 66 (L): CB 38.107 38.107 41.797 -3.690 RESID 66 (L): H 7.407 7.407 7.663 -0.256 RESID 67 (Y): N 121.466 121.466 117.591 3.875 RESID 67 (Y): HA 4.544 4.544 4.273 0.271 RESID 67 (Y): CA 53.439 53.439 59.671 -6.232 RESID 67 (Y): CB 34.181 34.181 37.299 -3.118 RESID 67 (Y): H 8.001 8.001 7.735 0.266 RESID 68 (I): N 121.357 121.357 120.373 0.984 RESID 68 (I): HA 3.235 3.235 3.631 -0.396 RESID 68 (I): CA 64.382 64.382 66.141 -1.759 RESID 68 (I): CB 36.080 36.080 37.898 -1.818 RESID 68 (I): H 7.811 7.811 7.893 -0.082 RESID 69 (I): N 117.955 117.955 119.605 -1.650 RESID 69 (I): HA 3.349 3.349 3.573 -0.224 RESID 69 (I): CA 63.413 63.413 65.765 -2.352 RESID 69 (I): CB 35.919 35.919 37.572 -1.653 RESID 69 (I): H 6.886 6.886 8.582 -1.696 RESID 70 (D): N 118.932 118.932 120.161 -1.229 RESID 70 (D): HA 4.396 4.396 4.372 0.024 RESID 70 (D): CA 56.035 56.035 57.764 -1.730 RESID 70 (D): CB 41.589 41.589 40.856 0.733 RESID 70 (D): H 9.100 9.100 8.257 0.843 RESID 71 (S): N 110.354 110.354 115.715 -5.361 RESID 71 (S): HA 4.104 4.104 4.215 -0.111 RESID 71 (S): CA 58.746 58.746 61.763 -3.017 RESID 71 (S): CB 61.136 61.136 63.189 -2.053 RESID 71 (S): H 7.938 7.938 7.852 0.086 RESID 72 (I): N 117.565 117.565 121.095 -3.530 RESID 72 (I): HA 3.265 3.265 3.580 -0.315 RESID 72 (I): CA 63.649 63.649 65.065 -1.416 RESID 72 (I): CB 35.764 35.764 37.553 -1.789 RESID 72 (I): H 7.912 7.912 7.773 0.139 RESID 73 (G): N 107.350 107.350 107.562 -0.212 RESID 73 (G): CA 44.747 44.747 47.028 -2.281 RESID 73 (G): H 8.847 8.847 8.540 0.307 RESID 74 (R): N 118.068 118.068 122.217 -4.149 RESID 74 (R): HA 3.950 3.950 3.709 0.241 RESID 74 (R): CA 59.172 59.172 59.750 -0.578 RESID 74 (R): CB 27.672 27.672 30.099 -2.427 RESID 74 (R): H 8.705 8.705 8.035 0.670 RESID 75 (A): N 123.817 123.817 122.138 1.679 RESID 75 (A): HA 4.216 4.216 3.985 0.231 RESID 75 (A): CA 52.862 52.862 55.301 -2.439 RESID 75 (A): CB 15.401 15.401 18.457 -3.056 RESID 75 (A): H 7.673 7.673 7.840 -0.167 RESID 76 (Y): N 119.918 119.918 118.680 1.238 RESID 76 (Y): HA 4.537 4.537 4.159 0.378 RESID 76 (Y): CA 55.093 55.093 60.396 -5.303 RESID 76 (Y): CB 33.803 33.803 37.810 -4.007 RESID 76 (Y): H 8.659 8.659 8.463 0.196 RESID 77 (L): N 123.387 123.387 120.217 3.170 RESID 77 (L): HA 3.814 3.814 3.724 0.090 RESID 77 (L): CA 55.175 55.175 58.663 -3.488 RESID 77 (L): CB 39.874 39.874 41.697 -1.823 RESID 77 (L): H 8.756 8.756 8.524 0.232 RESID 78 (D): N 120.181 120.181 118.409 1.772 RESID 78 (D): HA 4.295 4.295 4.238 0.057 RESID 78 (D): CA 54.803 54.803 57.815 -3.012 RESID 78 (D): CB 37.823 37.823 40.582 -2.759 RESID 78 (D): H 7.891 7.891 8.146 -0.255 RESID 79 (E): N 120.503 120.503 118.831 1.672 RESID 79 (E): HA 4.018 4.018 3.967 0.051 RESID 79 (E): CA 56.474 56.474 59.247 -2.773 RESID 79 (E): CB 27.204 27.204 29.276 -2.072 RESID 79 (E): H 7.502 7.502 7.935 -0.433 RESID 80 (T): N 111.013 111.013 114.301 -3.288 RESID 80 (T): HA 4.151 4.151 4.009 0.142 RESID 80 (T): CA 61.984 61.984 64.850 -2.866 RESID 80 (T): CB 67.420 67.420 68.810 -1.390 RESID 80 (T): H 7.883 7.883 7.710 0.173 RESID 81 (R): N 120.172 120.172 119.157 1.015 RESID 81 (R): HA 4.079 4.079 4.114 -0.035 RESID 81 (R): CA 55.137 55.137 58.292 -3.155 RESID 81 (R): H 7.471 7.471 8.074 -0.603 RESID 82 (S): N 113.571 113.571 113.350 0.221 RESID 82 (S): HA 4.329 4.329 4.209 0.120 RESID 82 (S): CA 56.193 56.193 60.634 -4.441 RESID 82 (S): CB 72.312 72.312 63.202 9.110 RESID 82 (S): H 7.744 7.744 7.960 -0.216 RESID 83 (N): N 119.990 119.990 117.379 2.611 RESID 83 (N): HA 4.742 4.742 4.655 0.087 RESID 83 (N): CA 50.163 50.163 53.517 -3.354 RESID 83 (N): H 7.792 7.792 7.698 0.094 RESID 84 (S): N 116.799 116.799 111.574 5.225 RESID 84 (S): HA 4.291 4.291 4.459 -0.168 RESID 84 (S): CA 56.325 56.325 57.547 -1.222 RESID 84 (S): H 8.352 8.352 7.981 0.371 RESID 85 (N): N 120.087 120.087 118.456 1.631 RESID 85 (N): HA 4.667 4.667 5.058 -0.391 RESID 85 (N): CA 50.808 50.808 52.629 -1.821 RESID 85 (N): H 8.362 8.362 8.309 0.053 RESID 86 (S): N 116.068 116.068 113.441 2.627 RESID 86 (S): HA 4.362 4.362 4.683 -0.321 RESID 86 (S): CA 55.853 55.853 57.050 -1.197 RESID 86 (S): H 8.102 8.102 8.328 -0.226 RESID 87 (S): N 117.615 117.615 116.514 1.101 RESID 87 (S): HA 4.302 4.302 4.580 -0.278 RESID 87 (S): CA 55.608 55.608 58.730 -3.122 RESID 87 (S): H 8.269 8.269 8.511 -0.242 RESID 88 (S): N 122.455 122.455 112.854 9.601 RESID 88 (S): CA 53.710 53.710 57.872 -4.162 RESID 88 (S): H 8.377 8.377 8.468 -0.091 RESID 89 (N): N 115.430 115.430 120.402 -4.972 RESID 89 (N): CA 58.900 58.900 53.259 5.641 RESID 89 (N): H 8.141 8.141 7.952 0.189 RESID 90 (K): N 128.071 128.071 120.766 7.305 RESID 90 (K): CA 55.381 55.381 56.469 -1.088 RESID 90 (K): H 7.961 7.961 8.228 -0.267 RESID 91 (P): HA 3.405 3.405 4.246 -0.841 RESID 91 (P): CA 60.621 60.621 62.867 -2.246 RESID 91 (P): CB 28.693 28.693 32.454 -3.761 RESID 92 (G): N 112.403 112.403 107.108 5.295 RESID 92 (G): CA 43.305 43.305 46.248 -2.943 RESID 92 (G): H 10.139 10.139 8.738 1.401 RESID 93 (T): N 106.254 106.254 109.706 -3.452 RESID 93 (T): HA 4.527 4.527 5.179 -0.652 RESID 93 (T): CA 56.663 56.663 59.711 -3.048 RESID 93 (T): CB 70.927 70.927 71.568 -0.641 RESID 93 (T): H 7.180 7.180 7.488 -0.308 RESID 94 (C): N 121.465 121.465 120.805 0.660 RESID 94 (C): HA 3.450 3.450 3.873 -0.423 RESID 94 (C): CA 60.867 60.867 61.645 -0.778 RESID 94 (C): CB 25.246 25.246 25.972 -0.726 RESID 94 (C): H 8.777 8.777 8.623 0.154 RESID 95 (A): N 119.619 119.619 124.958 -5.339 RESID 95 (A): HA 3.842 3.842 3.861 -0.019 RESID 95 (A): CA 52.745 52.745 55.479 -2.734 RESID 95 (A): CB 15.704 15.704 17.901 -2.197 RESID 95 (A): H 8.392 8.392 8.314 0.078 RESID 96 (H): N 118.081 118.081 119.162 -1.081 RESID 96 (H): HA 4.206 4.206 4.203 0.003 RESID 96 (H): CA 57.691 57.691 59.953 -2.262 RESID 96 (H): CB 27.084 27.084 29.509 -2.425 RESID 96 (H): H 7.631 7.631 8.501 -0.870 RESID 97 (A): N 123.652 123.652 122.437 1.215 RESID 97 (A): HA 3.941 3.941 4.069 -0.128 RESID 97 (A): CA 53.158 53.158 55.623 -2.465 RESID 97 (A): CB 17.664 17.664 18.708 -1.044 RESID 97 (A): H 7.347 7.347 7.958 -0.611 RESID 98 (I): N 115.278 115.278 119.251 -3.973 RESID 98 (I): HA 3.524 3.524 3.743 -0.219 RESID 98 (I): CA 62.983 62.983 66.170 -3.187 RESID 98 (I): CB 35.667 35.667 37.820 -2.153 RESID 98 (I): H 7.916 7.916 8.637 -0.721 RESID 99 (N): N 120.684 120.684 117.557 3.127 RESID 99 (N): HA 4.404 4.404 4.385 0.019 RESID 99 (N): CA 54.139 54.139 56.413 -2.273 RESID 99 (N): CB 36.245 36.245 38.223 -1.978 RESID 99 (N): H 7.978 7.978 8.079 -0.101 RESID 100 (T): N 117.791 117.791 117.159 0.632 RESID 100 (T): HA 3.630 3.630 3.834 -0.204 RESID 100 (T): CA 63.899 63.899 66.266 -2.367 RESID 100 (T): CB 66.038 66.038 68.855 -2.817 RESID 100 (T): H 8.295 8.295 8.084 0.211 RESID 101 (L): HA 3.718 3.718 3.823 -0.105 RESID 101 (L): CA 54.425 54.425 58.060 -3.635 RESID 101 (L): CB 41.188 41.188 41.648 -0.460 RESID 101 (L): H 7.825 7.825 8.321 -0.496 RESID 102 (G): N 105.767 105.767 103.590 2.177 RESID 102 (G): CA 45.341 45.341 46.428 -1.087 RESID 102 (G): H 8.591 8.591 7.963 0.627 RESID 103 (E): N 116.366 116.366 119.316 -2.950 RESID 103 (E): HA 4.067 4.067 4.309 -0.242 RESID 103 (E): CA 55.446 55.446 57.831 -2.385 RESID 103 (E): CB 27.377 27.377 30.090 -2.713 RESID 103 (E): H 7.471 7.471 7.757 -0.286 RESID 104 (V): N 108.377 108.377 113.235 -4.858 RESID 104 (V): HA 4.756 4.756 4.455 0.301 RESID 104 (V): CA 57.855 57.855 62.167 -4.312 RESID 104 (V): CB 30.878 30.878 33.555 -2.677 RESID 104 (V): H 7.016 7.016 7.836 -0.820 RESID 105 (I): N 123.784 123.784 122.385 1.399 RESID 105 (I): HA 3.754 3.754 3.593 0.161 RESID 105 (I): CA 58.400 58.400 63.814 -5.414 RESID 105 (I): CB 35.411 35.411 37.946 -2.535 RESID 105 (I): H 7.197 7.197 8.575 -1.378 RESID 106 (Q): N 121.117 121.117 118.636 2.481 RESID 106 (Q): HA 3.655 3.655 3.783 -0.128 RESID 106 (Q): CA 58.334 58.334 59.211 -0.877 RESID 106 (Q): CB 26.892 26.892 27.230 -0.338 RESID 106 (Q): H 8.549 8.549 8.590 -0.041 RESID 107 (E): N 122.716 122.716 121.497 1.219 RESID 107 (E): HA 3.837 3.837 4.034 -0.197 RESID 107 (E): CA 56.588 56.588 58.650 -2.062 RESID 107 (E): CB 26.534 26.534 28.902 -2.368 RESID 107 (E): H 7.762 7.762 7.959 -0.197 RESID 108 (L): N 116.615 116.615 121.042 -4.427 RESID 108 (L): HA 3.979 3.979 3.956 0.023 RESID 108 (L): CA 54.794 54.794 57.837 -3.043 RESID 108 (L): CB 38.497 38.497 41.555 -3.058 RESID 108 (L): H 8.016 8.016 7.355 0.661 RESID 109 (L): N 118.708 118.708 119.107 -0.399 RESID 109 (L): HA 3.840 3.840 3.701 0.139 RESID 109 (L): CA 55.726 55.726 58.708 -2.982 RESID 109 (L): CB 41.322 41.322 41.519 -0.197 RESID 109 (L): H 8.801 8.801 8.482 0.319 RESID 110 (S): N 114.083 114.083 114.882 -0.799 RESID 110 (S): HA 3.848 3.848 3.280 0.568 RESID 110 (S): CA 60.127 60.127 61.240 -1.113 RESID 110 (S): CB 60.300 60.300 61.730 -1.430 RESID 110 (S): H 8.161 8.161 7.947 0.214 RESID 111 (D): N 120.151 120.151 122.882 -2.731 RESID 111 (D): HA 4.342 4.342 4.213 0.129 RESID 111 (D): CA 54.767 54.767 57.171 -2.404 RESID 111 (D): CB 39.744 39.744 40.369 -0.625 RESID 111 (D): H 7.614 7.614 7.785 -0.171 RESID 112 (A): N 116.927 116.927 122.557 -5.630 RESID 112 (A): HA 3.589 3.589 3.794 -0.205 RESID 112 (A): CA 52.723 52.723 55.282 -2.559 RESID 112 (A): CB 17.647 17.647 18.386 -0.739 RESID 112 (A): H 7.662 7.662 8.060 -0.398 RESID 113 (I): N 119.039 119.039 116.868 2.171 RESID 113 (I): HA 3.227 3.227 3.584 -0.357 RESID 113 (I): CA 63.680 63.680 64.148 -0.468 RESID 113 (I): CB 36.159 36.159 37.585 -1.426 RESID 113 (I): H 8.681 8.681 8.041 0.640 RESID 114 (A): N 120.055 120.055 121.851 -1.796 RESID 114 (A): HA 3.907 3.907 3.937 -0.030 RESID 114 (A): CA 52.588 52.588 54.473 -1.885 RESID 114 (A): CB 16.131 16.131 18.896 -2.765 RESID 114 (A): H 7.716 7.716 7.852 -0.136 RESID 115 (K): N 113.845 113.845 118.546 -4.701 RESID 115 (K): HA 4.083 4.083 4.036 0.047 RESID 115 (K): CA 53.955 53.955 57.975 -4.020 RESID 115 (K): CB 31.633 31.633 32.717 -1.084 RESID 115 (K): H 7.248 7.248 7.952 -0.704 RESID 116 (S): N 115.794 115.794 113.498 2.296 RESID 116 (S): HA 4.503 4.503 4.358 0.145 RESID 116 (S): CA 57.848 57.848 59.925 -2.077 RESID 116 (S): CB 63.380 63.380 63.539 -0.159 RESID 116 (S): H 7.124 7.124 8.069 -0.945 RESID 117 (N): N 119.747 119.747 121.326 -1.579 RESID 117 (N): HA 4.522 4.522 4.763 -0.241 RESID 117 (N): CA 49.342 49.342 51.892 -2.550 RESID 117 (N): CB 35.282 35.282 39.626 -4.344 RESID 117 (N): H 8.457 8.457 7.807 0.650 RESID 118 (Q): N 117.591 117.591 120.623 -3.032 RESID 118 (Q): HA 3.777 3.777 3.851 -0.074 RESID 118 (Q): CA 57.184 57.184 60.404 -3.220 RESID 118 (Q): CB 31.541 31.541 28.546 2.995 RESID 118 (Q): H 8.418 8.418 8.894 -0.476 RESID 119 (D): N 119.281 119.281 118.908 0.373 RESID 119 (D): HA 4.290 4.290 4.389 -0.099 RESID 119 (D): CA 54.593 54.593 57.762 -3.169 RESID 119 (D): CB 38.903 38.903 39.718 -0.815 RESID 119 (D): H 7.973 7.973 8.513 -0.540 RESID 120 (H): N 118.871 118.871 118.743 0.128 RESID 120 (H): HA 4.340 4.340 4.099 0.241 RESID 120 (H): CA 55.758 55.758 58.662 -2.904 RESID 120 (H): CB 27.728 27.728 29.613 -1.885 RESID 120 (H): H 8.702 8.702 8.106 0.596 RESID 121 (K): N 120.739 120.739 119.025 1.714 RESID 121 (K): HA 3.768 3.768 3.866 -0.098 RESID 121 (K): CA 59.685 59.685 59.674 0.011 RESID 121 (K): CB 30.924 30.924 31.423 -0.499 RESID 121 (K): H 8.990 8.990 8.763 0.227 RESID 122 (E): N 117.889 117.889 119.524 -1.635 RESID 122 (E): HA 4.062 4.062 4.013 0.049 RESID 122 (E): CA 56.105 56.105 59.556 -3.451 RESID 122 (E): CB 26.691 26.691 29.181 -2.490 RESID 122 (E): H 7.615 7.615 7.972 -0.357 RESID 123 (K): N 119.139 119.139 119.480 -0.341 RESID 123 (K): HA 3.959 3.959 4.073 -0.114 RESID 123 (K): CA 56.602 56.602 59.406 -2.804 RESID 123 (K): CB 30.223 30.223 32.309 -2.086 RESID 123 (K): H 7.550 7.550 7.621 -0.071 RESID 124 (I): N 123.103 123.103 119.864 3.239 RESID 124 (I): HA 3.226 3.226 3.486 -0.260 RESID 124 (I): CA 63.684 63.684 65.644 -1.960 RESID 124 (I): CB 34.743 34.743 37.547 -2.804 RESID 124 (I): H 8.356 8.356 7.843 0.513 RESID 125 (R): N 122.162 122.162 119.873 2.289 RESID 125 (R): HA 3.106 3.106 3.848 -0.742 RESID 125 (R): CA 58.024 58.024 59.450 -1.426 RESID 125 (R): CB 31.971 31.971 29.996 1.975 RESID 125 (R): H 7.988 7.988 8.020 -0.032 RESID 126 (M): N 115.215 115.215 118.853 -3.638 RESID 126 (M): HA 3.973 3.973 4.109 -0.136 RESID 126 (M): CA 55.896 55.896 58.948 -3.052 RESID 126 (M): CB 29.856 29.856 32.408 -2.553 RESID 126 (M): H 7.455 7.455 7.811 -0.356 RESID 127 (L): N 122.351 122.351 120.552 1.799 RESID 127 (L): HA 3.552 3.552 3.762 -0.210 RESID 127 (L): CA 54.788 54.788 57.961 -3.173 RESID 127 (L): CB 39.278 39.278 41.323 -2.045 RESID 127 (L): H 7.479 7.479 7.858 -0.379 RESID 128 (L): HA 3.883 3.883 3.554 0.329 RESID 128 (L): CA 55.347 55.347 58.219 -2.872 RESID 128 (L): CB 38.809 38.809 41.300 -2.490 RESID 128 (L): H 7.841 7.841 8.100 -0.259 RESID 129 (D): N 116.915 116.915 119.683 -2.768 RESID 129 (D): HA 4.387 4.387 4.346 0.041 RESID 129 (D): CA 52.599 52.599 57.800 -5.201 RESID 129 (D): CB 37.866 37.866 40.828 -2.962 RESID 129 (D): H 7.034 7.034 7.765 -0.731 RESID 130 (I): N 124.155 124.155 120.255 3.900 RESID 130 (I): HA 3.643 3.643 3.670 -0.027 RESID 130 (I): CA 63.376 63.376 65.137 -1.761 RESID 130 (I): CB 34.784 34.784 37.714 -2.930 RESID 130 (I): H 7.671 7.671 7.822 -0.151 RESID 131 (W): N 125.421 125.421 120.768 4.653 RESID 131 (W): H 8.831 8.831 8.396 0.435 RESID 142 (L): HA 7.439 7.439 4.457 2.982 RESID 143 (N): HA 4.483 4.483 4.203 0.280 RESID 143 (N): CA 51.737 51.737 56.519 -4.782 RESID 144 (A): N 121.013 121.013 122.997 -1.984 RESID 144 (A): HA 4.104 4.104 4.155 -0.051 RESID 144 (A): CA 52.678 52.678 55.094 -2.417 RESID 144 (A): CB 15.376 15.376 18.459 -3.083 RESID 144 (A): H 8.212 8.212 8.304 -0.092 RESID 145 (I): N 117.646 117.646 115.770 1.876 RESID 145 (I): HA 3.828 3.828 3.853 -0.025 RESID 145 (I): CA 58.344 58.344 63.016 -4.672 RESID 145 (I): CB 37.142 37.142 36.562 0.580 RESID 145 (I): H 7.183 7.183 7.862 -0.679 RESID 146 (R): N 121.150 121.150 121.398 -0.248 RESID 146 (R): HA 3.902 3.902 3.915 -0.013 RESID 146 (R): CA 58.465 58.465 58.891 -0.426 RESID 146 (R): CB 27.783 27.783 29.986 -2.203 RESID 146 (R): H 8.477 8.477 8.038 0.439 RESID 147 (S): N 111.836 111.836 116.248 -4.412 RESID 147 (S): HA 4.162 4.162 4.345 -0.183 RESID 147 (S): CA 58.642 58.642 58.816 -0.174 RESID 147 (S): CB 60.972 60.972 62.880 -1.909 RESID 147 (S): H 8.187 8.187 7.945 0.242 RESID 148 (K): N 118.675 118.675 127.181 -8.506 RESID 148 (K): HA 4.138 4.138 4.022 0.116 RESID 148 (K): CA 56.017 56.017 59.440 -3.423 RESID 148 (K): CB 31.780 31.780 31.782 -0.002 RESID 148 (K): H 7.837 7.837 8.420 -0.583 RESID 149 (C): N 113.256 113.256 118.282 -5.026 RESID 149 (C): HA 4.592 4.592 4.122 0.470 RESID 149 (C): CA 52.012 52.012 63.038 -11.026 RESID 149 (C): H 8.267 8.267 8.282 -0.015 RESID 150 (F): N 116.623 116.623 120.624 -4.001 RESID 150 (F): HA 4.944 4.944 3.978 0.966 RESID 150 (F): CA 54.409 54.409 62.358 -7.949 RESID 150 (F): CB 37.053 37.053 37.797 -0.744 RESID 150 (F): H 7.373 7.373 8.569 -1.196 RESID 151 (A): N 122.583 122.583 121.273 1.310 RESID 151 (A): HA 4.179 4.179 3.862 0.317 RESID 151 (A): CA 50.641 50.641 55.312 -4.671 RESID 151 (A): CB 15.939 15.939 18.409 -2.470 RESID 151 (A): H 7.710 7.710 8.519 -0.809 RESID 152 (M): N 118.250 118.250 116.570 1.680 RESID 152 (M): HA 4.262 4.262 4.077 0.185 RESID 152 (M): CA 53.482 53.482 59.108 -5.626 RESID 152 (M): CB 30.488 30.488 32.343 -1.855 RESID 152 (M): H 8.086 8.086 8.099 -0.013 RESID 153 (D): N 121.780 121.780 119.975 1.805 RESID 153 (D): HA 4.478 4.478 4.451 0.027 RESID 153 (D): CA 51.626 51.626 56.781 -5.155 RESID 153 (D): CB 38.460 38.460 42.208 -3.748 RESID 153 (D): H 8.299 8.299 7.963 0.336 RESID 154 (L): N 122.337 122.337 115.540 6.797 RESID 154 (L): HA 4.108 4.108 3.917 0.191 RESID 154 (L): CA 52.853 52.853 56.797 -3.943 RESID 154 (L): CB 39.716 39.716 41.636 -1.920 RESID 154 (L): H 8.072 8.072 7.784 0.288 RESID 155 (E): N 119.995 119.995 119.408 0.587 RESID 155 (E): HA 3.995 3.995 4.107 -0.112 RESID 155 (E): CA 54.299 54.299 57.800 -3.501 RESID 155 (E): CB 27.634 27.634 29.068 -1.434 RESID 155 (E): H 8.151 8.151 8.065 0.086 RESID 156 (H): N 118.980 118.980 120.496 -1.516 RESID 156 (H): HA 4.220 4.220 4.308 -0.088 RESID 156 (H): CA 53.443 53.443 57.035 -3.592 RESID 156 (H): H 8.007 8.007 8.681 -0.674 RESID 157 (H): N 121.956 121.956 117.832 4.124 RESID 157 (H): HA 4.411 4.411 4.516 -0.105 RESID 157 (H): CA 53.252 53.252 56.545 -3.293 RESID 157 (H): H 8.580 8.580 7.918 0.662 RESID 158 (H): N 125.474 125.474 122.016 3.458 RESID 158 (H): CA 54.628 54.628 55.729 -1.101 RESID 158 (H): H 7.906 7.906 8.218 -0.312 N HA C CA CB H RESID 5 (D): 0.593 -0.496 ----- -1.100 -3.635 0.741 RESID 6 (D): -0.153 -0.625 ----- 0.346 -4.675 0.300 RESID 7 (F): 2.037 -0.190 ----- -1.988 -2.894 -0.475 RESID 8 (Q): -3.075 -0.074 ----- -3.885 -3.253 -0.221 RESID 9 (N): 0.090 -0.001 ----- -2.624 -2.115 0.017 RESID 10 (F): 3.706 -0.285 ----- -1.794 -3.251 -0.060 RESID 11 (V): -0.009 -0.231 ----- -2.103 -0.664 -0.496 RESID 12 (A): -2.196 0.071 ----- -3.251 -2.406 -0.486 RESID 13 (T): 0.688 -0.194 ----- -2.041 -3.166 -0.101 RESID 14 (L): 4.377 -0.049 ----- -2.518 -2.355 0.370 RESID 15 (E): -2.273 -0.039 ----- -3.296 -2.090 0.048 RESID 16 (S): 0.024 -0.003 ----- -2.361 -2.595 -0.346 RESID 17 (F): 2.091 -0.304 ----- -1.203 -1.970 0.087 RESID 18 (K): -1.791 -0.158 ----- -2.195 -2.350 0.012 RESID 19 (D): -2.953 0.076 ----- -3.748 -2.609 -0.394 RESID 20 (L): 0.415 0.216 ----- -4.905 ----- -0.637 RESID 21 (K): 8.513 -0.365 ----- -0.578 -0.909 0.474 RESID 22 (S): -3.940 -0.224 ----- -3.946 -2.846 0.422 RESID 23 (G): -2.345 ----- ----- -1.125 ----- -1.915 RESID 24 (I): 0.011 -0.700 ----- -0.478 -0.331 0.186 RESID 25 (S): -4.775 0.425 ----- -5.051 -4.218 -3.268 RESID 26 (G): 6.172 ----- ----- -2.131 ----- -0.329 RESID 27 (S): 3.751 0.232 ----- -2.641 -0.710 1.624 RESID 28 (R): 3.390 0.066 ----- -2.068 -0.757 0.075 RESID 29 (I): 0.276 -0.227 ----- -0.763 -1.696 0.471 RESID 30 (K): 3.756 0.038 ----- -2.545 -2.810 -0.209 RESID 31 (K): 0.800 -0.056 ----- -1.598 -1.874 -0.418 RESID 32 (L): -1.348 -0.116 ----- -3.401 -1.600 0.061 RESID 33 (T): 1.156 -0.381 ----- -2.537 -1.959 -0.621 RESID 34 (T): 0.666 -0.226 ----- -1.903 -2.030 0.604 RESID 35 (Y): -2.360 0.155 ----- -1.977 -2.167 -0.664 RESID 36 (A): -0.399 -0.050 ----- -1.795 -3.679 0.143 RESID 37 (L): 1.809 0.108 ----- -2.606 -0.390 0.071 RESID 38 (D): 1.254 0.141 ----- -4.371 -2.487 -0.582 RESID 39 (H): 0.228 -0.019 ----- -2.347 -4.926 -0.618 RESID 40 (I): -3.786 -0.564 ----- 1.584 -0.742 -0.923 RESID 41 (D): -4.049 -0.353 ----- -0.043 -4.000 -0.203 RESID 42 (I): 0.717 0.295 ----- -1.690 -3.232 0.405 RESID 43 (E): -2.151 -0.049 ----- -2.806 -4.433 0.335 RESID 44 (S): -2.455 -0.172 ----- -2.309 -2.780 0.138 RESID 45 (K): -0.359 0.067 ----- -2.587 -0.783 -0.892 RESID 46 (I): -0.681 -0.515 ----- -1.853 -0.808 -0.681 RESID 47 (I): -0.993 0.087 ----- -5.626 -4.235 1.158 RESID 48 (S): -1.979 -0.198 ----- -2.480 -2.535 -1.251 RESID 49 (L): -3.204 -0.004 ----- -2.743 -2.290 -0.817 RESID 50 (I): -2.122 0.574 ----- -2.238 ----- 0.235 RESID 51 (I): 2.877 -0.110 ----- -1.930 -2.016 0.117 RESID 52 (D): 0.214 -0.039 ----- -2.899 -3.026 -0.431 RESID 53 (Y): -1.898 -0.123 ----- -1.505 -2.615 -0.432 RESID 54 (S): -4.900 0.054 ----- -2.208 -1.190 -0.701 RESID 55 (R): -5.807 0.682 ----- -1.518 -1.412 0.389 RESID 56 (L): -2.343 0.177 ----- -3.853 -1.399 0.067 RESID 57 (C): 1.849 0.119 ----- -4.649 -3.898 0.190 RESID 58 (P): ----- -0.160 ----- -2.341 -2.020 ----- RESID 59 (D): 5.908 -0.169 ----- -2.406 -2.296 0.028 RESID 60 (S): -5.038 0.100 ----- -4.008 -0.764 -0.395 RESID 61 (H): 2.185 0.607 ----- -4.130 0.989 -0.368 RESID 62 (K): 2.220 0.472 ----- -3.084 -1.280 0.668 RESID 63 (L): -2.071 -0.314 ----- -0.528 -2.941 1.045 RESID 64 (G): -0.467 ----- ----- -1.776 ----- 0.275 RESID 65 (S): -0.083 0.122 ----- -2.225 4.454 0.025 RESID 66 (L): 2.991 0.309 ----- -4.411 -3.690 -0.256 RESID 67 (Y): 3.875 0.271 ----- -6.232 -3.118 0.266 RESID 68 (I): 0.984 -0.396 ----- -1.759 -1.818 -0.082 RESID 69 (I): -1.650 -0.224 ----- -2.352 -1.653 -1.696 RESID 70 (D): -1.229 0.024 ----- -1.730 0.733 0.843 RESID 71 (S): -5.361 -0.111 ----- -3.017 -2.053 0.086 RESID 72 (I): -3.530 -0.315 ----- -1.416 -1.789 0.139 RESID 73 (G): -0.212 ----- ----- -2.281 ----- 0.307 RESID 74 (R): -4.149 0.241 ----- -0.578 -2.427 0.670 RESID 75 (A): 1.679 0.231 ----- -2.439 -3.056 -0.167 RESID 76 (Y): 1.238 0.378 ----- -5.303 -4.007 0.196 RESID 77 (L): 3.170 0.090 ----- -3.488 -1.823 0.232 RESID 78 (D): 1.772 0.057 ----- -3.012 -2.759 -0.255 RESID 79 (E): 1.672 0.051 ----- -2.773 -2.072 -0.433 RESID 80 (T): -3.288 0.142 ----- -2.866 -1.390 0.173 RESID 81 (R): 1.015 -0.035 ----- -3.155 ----- -0.603 RESID 82 (S): 0.221 0.120 ----- -4.441 9.110 -0.216 RESID 83 (N): 2.611 0.087 ----- -3.354 ----- 0.094 RESID 84 (S): 5.225 -0.168 ----- -1.222 ----- 0.371 RESID 85 (N): 1.631 -0.391 ----- -1.821 ----- 0.053 RESID 86 (S): 2.627 -0.321 ----- -1.197 ----- -0.226 RESID 87 (S): 1.101 -0.278 ----- -3.122 ----- -0.242 RESID 88 (S): 9.601 ----- ----- -4.162 ----- -0.091 RESID 89 (N): -4.972 ----- ----- 5.641 ----- 0.189 RESID 90 (K): 7.305 ----- ----- -1.088 ----- -0.267 RESID 91 (P): ----- -0.841 ----- -2.246 -3.761 ----- RESID 92 (G): 5.295 ----- ----- -2.943 ----- 1.401 RESID 93 (T): -3.452 -0.652 ----- -3.048 -0.641 -0.308 RESID 94 (C): 0.660 -0.423 ----- -0.778 -0.726 0.154 RESID 95 (A): -5.339 -0.019 ----- -2.734 -2.197 0.078 RESID 96 (H): -1.081 0.003 ----- -2.262 -2.425 -0.870 RESID 97 (A): 1.215 -0.128 ----- -2.465 -1.044 -0.611 RESID 98 (I): -3.973 -0.219 ----- -3.187 -2.153 -0.721 RESID 99 (N): 3.127 0.019 ----- -2.273 -1.978 -0.101 RESID 100 (T): 0.632 -0.204 ----- -2.367 -2.817 0.211 RESID 101 (L): ----- -0.105 ----- -3.635 -0.460 -0.496 RESID 102 (G): 2.177 ----- ----- -1.087 ----- 0.627 RESID 103 (E): -2.950 -0.242 ----- -2.385 -2.713 -0.286 RESID 104 (V): -4.858 0.301 ----- -4.312 -2.677 -0.820 RESID 105 (I): 1.399 0.161 ----- -5.414 -2.535 -1.378 RESID 106 (Q): 2.481 -0.128 ----- -0.877 -0.338 -0.041 RESID 107 (E): 1.219 -0.197 ----- -2.062 -2.368 -0.197 RESID 108 (L): -4.427 0.023 ----- -3.043 -3.058 0.661 RESID 109 (L): -0.399 0.139 ----- -2.982 -0.197 0.319 RESID 110 (S): -0.799 0.568 ----- -1.113 -1.430 0.214 RESID 111 (D): -2.731 0.129 ----- -2.404 -0.625 -0.171 RESID 112 (A): -5.630 -0.205 ----- -2.559 -0.739 -0.398 RESID 113 (I): 2.171 -0.357 ----- -0.468 -1.426 0.640 RESID 114 (A): -1.796 -0.030 ----- -1.885 -2.765 -0.136 RESID 115 (K): -4.701 0.047 ----- -4.020 -1.084 -0.704 RESID 116 (S): 2.296 0.145 ----- -2.077 -0.159 -0.945 RESID 117 (N): -1.579 -0.241 ----- -2.550 -4.344 0.650 RESID 118 (Q): -3.032 -0.074 ----- -3.220 2.995 -0.476 RESID 119 (D): 0.373 -0.099 ----- -3.169 -0.815 -0.540 RESID 120 (H): 0.128 0.241 ----- -2.904 -1.885 0.596 RESID 121 (K): 1.714 -0.098 ----- 0.011 -0.499 0.227 RESID 122 (E): -1.635 0.049 ----- -3.451 -2.490 -0.357 RESID 123 (K): -0.341 -0.114 ----- -2.804 -2.086 -0.071 RESID 124 (I): 3.239 -0.260 ----- -1.960 -2.804 0.513 RESID 125 (R): 2.289 -0.742 ----- -1.426 1.975 -0.032 RESID 126 (M): -3.638 -0.136 ----- -3.052 -2.553 -0.356 RESID 127 (L): 1.799 -0.210 ----- -3.173 -2.045 -0.379 RESID 128 (L): ----- 0.329 ----- -2.872 -2.490 -0.259 RESID 129 (D): -2.768 0.041 ----- -5.201 -2.962 -0.731 RESID 130 (I): 3.900 -0.027 ----- -1.761 -2.930 -0.151 RESID 131 (W): 4.653 ----- ----- ----- ----- 0.435 RESID 142 (L): ----- 2.982 ----- ----- ----- ----- RESID 143 (N): ----- 0.280 ----- -4.782 ----- ----- RESID 144 (A): -1.984 -0.051 ----- -2.417 -3.083 -0.092 RESID 145 (I): 1.876 -0.025 ----- -4.672 0.580 -0.679 RESID 146 (R): -0.248 -0.013 ----- -0.426 -2.203 0.439 RESID 147 (S): -4.412 -0.183 ----- -0.174 -1.909 0.242 RESID 148 (K): -8.506 0.116 ----- -3.423 -0.002 -0.583 RESID 149 (C): -5.026 0.470 ----- -11.026 ----- -0.015 RESID 150 (F): -4.001 0.966 ----- -7.949 -0.744 -1.196 RESID 151 (A): 1.310 0.317 ----- -4.671 -2.470 -0.809 RESID 152 (M): 1.680 0.185 ----- -5.626 -1.855 -0.013 RESID 153 (D): 1.805 0.027 ----- -5.155 -3.748 0.336 RESID 154 (L): 6.797 0.191 ----- -3.943 -1.920 0.288 RESID 155 (E): 0.587 -0.112 ----- -3.501 -1.434 0.086 RESID 156 (H): -1.516 -0.088 ----- -3.592 ----- -0.674 RESID 157 (H): 4.124 -0.105 ----- -3.293 ----- 0.662 RESID 158 (H): 3.458 ----- ----- -1.101 ----- -0.312 DATA CS_STAT_INFO N RMS: 3.177 ppm Count: 138 Average Difference: 0.031 +/- 3.188 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 146 Average Difference: 0.001 +/- 0.396 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: 3.143 ppm Count: 143 Average Difference: 2.638 +/- 1.713 ppm DATA CS_STAT_INFO CB RMS: 2.559 ppm Count: 120 Average Difference: 1.871 +/- 1.754 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 140 Average Difference: 0.116 +/- 0.610 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (D): HA 4.315 4.315 4.482 -0.167 RESID 4 (D): CA 51.714 51.714 55.962 -4.248 RESID 5 (D): N 120.880 120.880 117.258 3.622 RESID 5 (D): HA 4.454 4.454 4.922 -0.468 RESID 5 (D): CA 52.575 52.575 53.116 -0.541 RESID 5 (D): CB 38.724 38.724 41.756 -3.032 RESID 5 (D): H 8.277 8.277 7.931 0.346 RESID 6 (D): N 120.876 120.876 120.082 0.794 RESID 6 (D): HA 4.482 4.482 4.732 -0.250 RESID 6 (D): CA 52.962 52.962 53.532 -0.570 RESID 6 (D): CB 38.558 38.558 42.674 -4.116 RESID 6 (D): H 8.497 8.497 7.684 0.813 RESID 7 (F): N 122.789 122.789 120.261 2.528 RESID 7 (F): HA 4.109 4.109 4.327 -0.218 RESID 7 (F): CA 58.870 58.870 60.813 -1.943 RESID 7 (F): CB 36.667 36.667 39.513 -2.846 RESID 7 (F): H 8.337 8.337 8.704 -0.367 RESID 8 (Q): N 116.255 116.255 119.509 -3.254 RESID 8 (Q): HA 3.749 3.749 3.819 -0.070 RESID 8 (Q): CA 55.726 55.726 59.614 -3.888 RESID 8 (Q): CB 24.788 24.788 28.040 -3.252 RESID 8 (Q): H 8.488 8.488 8.675 -0.187 RESID 9 (N): N 118.242 118.242 117.977 0.265 RESID 9 (N): HA 4.314 4.314 4.330 -0.016 RESID 9 (N): CA 53.575 53.575 56.334 -2.759 RESID 9 (N): CB 36.253 36.253 38.364 -2.111 RESID 9 (N): H 7.801 7.801 7.779 0.022 RESID 10 (F): N 124.982 124.982 121.081 3.901 RESID 10 (F): HA 3.454 3.454 3.720 -0.266 RESID 10 (F): CA 58.994 58.994 61.145 -2.151 RESID 10 (F): CB 35.035 35.035 38.238 -3.203 RESID 10 (F): H 6.924 6.924 6.855 0.069 RESID 11 (V): N 118.513 118.513 118.971 -0.458 RESID 11 (V): HA 2.834 2.834 3.114 -0.280 RESID 11 (V): CA 64.231 64.231 66.610 -2.379 RESID 11 (V): CB 30.078 30.078 31.093 -1.015 RESID 11 (V): H 7.448 7.448 7.724 -0.276 RESID 12 (A): N 119.214 119.214 120.700 -1.486 RESID 12 (A): HA 3.884 3.884 3.858 0.026 RESID 12 (A): CA 52.426 52.426 55.572 -3.146 RESID 12 (A): CB 15.649 15.649 17.957 -2.308 RESID 12 (A): H 8.028 8.028 8.468 -0.440 RESID 13 (T): N 116.435 116.435 116.025 0.410 RESID 13 (T): HA 3.624 3.624 3.860 -0.236 RESID 13 (T): CA 64.041 64.041 66.481 -2.439 RESID 13 (T): CB 65.118 65.118 68.498 -3.380 RESID 13 (T): H 7.638 7.638 7.672 -0.034 RESID 14 (L): N 126.284 126.284 122.399 3.885 RESID 14 (L): HA 3.630 3.630 3.662 -0.032 RESID 14 (L): CA 55.487 55.487 57.891 -2.404 RESID 14 (L): CB 38.852 38.852 41.334 -2.482 RESID 14 (L): H 7.975 7.975 7.614 0.361 RESID 15 (E): N 116.145 116.145 118.077 -1.932 RESID 15 (E): HA 3.817 3.817 3.895 -0.078 RESID 15 (E): CA 56.394 56.394 59.713 -3.319 RESID 15 (E): CB 26.908 26.908 29.057 -2.149 RESID 15 (E): H 8.503 8.503 8.461 0.042 RESID 16 (S): N 114.452 114.452 114.433 0.019 RESID 16 (S): HA 4.196 4.196 4.217 -0.021 RESID 16 (S): CA 58.515 58.515 60.833 -2.317 RESID 16 (S): CB 60.155 60.155 62.844 -2.689 RESID 16 (S): H 7.643 7.643 7.942 -0.299 RESID 17 (F): N 124.020 124.020 122.704 1.316 RESID 17 (F): HA 3.824 3.824 4.047 -0.223 RESID 17 (F): CA 59.335 59.335 61.784 -2.449 RESID 17 (F): CB 36.854 36.854 38.794 -1.940 RESID 17 (F): H 8.082 8.082 8.046 0.036 RESID 18 (K): N 116.570 116.570 117.931 -1.361 RESID 18 (K): HA 3.947 3.947 4.201 -0.254 RESID 18 (K): CA 56.855 56.855 59.002 -2.147 RESID 18 (K): CB 29.452 29.452 31.855 -2.404 RESID 18 (K): H 7.849 7.849 7.807 0.042 RESID 19 (D): N 116.332 116.332 119.645 -3.313 RESID 19 (D): HA 4.539 4.539 4.515 0.024 RESID 19 (D): CA 52.157 52.157 55.634 -3.477 RESID 19 (D): CB 38.703 38.703 41.627 -2.924 RESID 19 (D): H 7.276 7.276 7.654 -0.378 RESID 20 (L): N 119.769 119.769 117.363 2.406 RESID 20 (L): HA 4.399 4.399 4.287 0.112 RESID 20 (L): CA 50.999 50.999 55.790 -4.791 RESID 20 (L): H 7.226 7.226 7.323 -0.097 RESID 21 (K): N 126.041 126.041 116.777 9.264 RESID 21 (K): HA 4.063 4.063 4.522 -0.459 RESID 21 (K): CA 56.849 56.849 57.137 -0.288 RESID 21 (K): CB 31.634 31.634 32.746 -1.112 RESID 21 (K): H 9.203 9.203 8.342 0.861 RESID 22 (S): N 109.885 109.885 114.995 -5.110 RESID 22 (S): HA 4.322 4.322 4.374 -0.052 RESID 22 (S): CA 55.254 55.254 58.229 -2.975 RESID 22 (S): CB 62.254 62.254 63.024 -0.770 RESID 22 (S): H 8.607 8.607 7.774 0.833 RESID 23 (G): N 106.286 106.286 109.242 -2.956 RESID 23 (G): CA 43.980 43.980 45.232 -1.252 RESID 23 (G): H 6.619 6.619 8.511 -1.892 RESID 24 (I): N 118.883 118.883 120.915 -2.032 RESID 24 (I): HA 3.984 3.984 3.981 0.003 RESID 24 (I): CA 59.167 59.167 60.112 -0.945 RESID 24 (I): CB 39.646 39.646 41.918 -2.272 RESID 24 (I): H 7.929 7.929 7.231 0.698 RESID 25 (S): N 117.952 117.952 118.919 -0.967 RESID 25 (S): HA 5.093 5.093 4.642 0.451 RESID 25 (S): CA 52.534 52.534 55.400 -2.866 RESID 25 (S): CB 61.938 61.938 64.258 -2.320 RESID 25 (S): H 5.660 5.660 7.633 -1.973 RESID 26 (G): N 120.266 120.266 114.849 5.417 RESID 26 (G): CA 45.487 45.487 47.419 -1.932 RESID 26 (G): H 8.596 8.596 9.088 -0.492 RESID 27 (S): N 120.500 120.500 117.143 3.357 RESID 27 (S): HA 4.410 4.410 4.123 0.287 RESID 27 (S): CA 58.793 58.793 61.968 -3.175 RESID 27 (S): CB 62.224 62.224 62.673 -0.449 RESID 27 (S): H 9.846 9.846 8.617 1.229 RESID 28 (R): N 123.779 123.779 120.626 3.153 RESID 28 (R): HA 3.885 3.885 4.022 -0.137 RESID 28 (R): CA 56.840 56.840 59.040 -2.200 RESID 28 (R): CB 28.114 28.114 29.673 -1.559 RESID 28 (R): H 8.034 8.034 7.940 0.094 RESID 29 (I): N 120.700 120.700 120.355 0.345 RESID 29 (I): HA 3.472 3.472 3.546 -0.074 RESID 29 (I): CA 64.629 64.629 65.334 -0.705 RESID 29 (I): CB 35.668 35.668 37.434 -1.766 RESID 29 (I): H 8.374 8.374 7.932 0.442 RESID 30 (K): N 124.209 124.209 120.420 3.789 RESID 30 (K): HA 4.028 4.028 3.909 0.119 RESID 30 (K): CA 57.401 57.401 60.295 -2.894 RESID 30 (K): CB 29.280 29.280 32.204 -2.924 RESID 30 (K): H 8.231 8.231 8.064 0.167 RESID 31 (K): N 120.422 120.422 119.618 0.804 RESID 31 (K): HA 4.038 4.038 4.053 -0.015 RESID 31 (K): CA 57.618 57.618 59.372 -1.754 RESID 31 (K): CB 30.169 30.169 32.048 -1.879 RESID 31 (K): H 7.449 7.449 7.752 -0.303 RESID 32 (L): N 118.348 118.348 119.488 -1.140 RESID 32 (L): HA 4.061 4.061 4.059 0.002 RESID 32 (L): CA 55.410 55.410 58.782 -3.372 RESID 32 (L): CB 39.782 39.782 41.265 -1.483 RESID 32 (L): H 8.186 8.186 8.236 -0.050 RESID 33 (T): N 116.500 116.500 115.569 0.931 RESID 33 (T): HA 3.662 3.662 3.968 -0.306 RESID 33 (T): CA 64.726 64.726 67.016 -2.290 RESID 33 (T): CB 66.097 66.097 67.844 -1.748 RESID 33 (T): H 8.066 8.066 8.542 -0.476 RESID 34 (T): N 119.029 119.029 118.276 0.753 RESID 34 (T): HA 3.759 3.759 3.880 -0.121 RESID 34 (T): CA 64.291 64.291 66.543 -2.252 RESID 34 (T): CB 66.733 66.733 68.968 -2.235 RESID 34 (T): H 8.685 8.685 8.058 0.627 RESID 35 (Y): N 120.298 120.298 122.728 -2.430 RESID 35 (Y): HA 4.202 4.202 4.077 0.125 RESID 35 (Y): CA 60.154 60.154 61.737 -1.583 RESID 35 (Y): CB 36.010 36.010 38.239 -2.229 RESID 35 (Y): H 7.663 7.663 8.332 -0.669 RESID 36 (A): N 121.480 121.480 122.176 -0.696 RESID 36 (A): HA 3.912 3.912 4.075 -0.163 RESID 36 (A): CA 53.136 53.136 55.163 -2.027 RESID 36 (A): CB 14.873 14.873 18.394 -3.521 RESID 36 (A): H 8.543 8.543 8.637 -0.094 RESID 37 (L): N 120.767 120.767 119.015 1.752 RESID 37 (L): HA 4.103 4.103 3.910 0.193 RESID 37 (L): CA 54.840 54.840 58.632 -3.792 RESID 37 (L): CB 40.182 40.182 41.830 -1.647 RESID 37 (L): H 8.351 8.351 8.124 0.227 RESID 38 (D): N 119.008 119.008 117.627 1.381 RESID 38 (D): HA 4.456 4.456 4.179 0.277 RESID 38 (D): CA 52.140 52.140 56.242 -4.102 RESID 38 (D): CB 38.899 38.899 41.094 -2.195 RESID 38 (D): H 7.557 7.557 7.974 -0.417 RESID 39 (H): N 118.142 118.142 117.727 0.415 RESID 39 (H): HA 4.625 4.625 4.712 -0.087 RESID 39 (H): CA 52.146 52.146 54.076 -1.930 RESID 39 (H): CB 25.506 25.506 29.094 -3.588 RESID 39 (H): H 7.094 7.094 7.898 -0.804 RESID 40 (I): N 121.885 121.885 122.849 -0.964 RESID 40 (I): HA 3.426 3.426 3.928 -0.502 RESID 40 (I): CA 62.593 62.593 61.699 0.894 RESID 40 (I): CB 36.173 36.173 37.226 -1.053 RESID 40 (I): H 7.630 7.630 8.278 -0.648 RESID 41 (D): N 114.814 114.814 118.524 -3.710 RESID 41 (D): HA 4.186 4.186 4.607 -0.421 RESID 41 (D): CA 54.016 54.016 54.091 -0.075 RESID 41 (D): CB 36.836 36.836 40.322 -3.486 RESID 41 (D): H 8.433 8.433 8.534 -0.101 RESID 42 (I): N 113.793 113.793 112.401 1.392 RESID 42 (I): HA 4.712 4.712 4.583 0.129 RESID 42 (I): CA 58.241 58.241 60.301 -2.060 RESID 42 (I): CB 34.896 34.896 38.410 -3.514 RESID 42 (I): H 7.447 7.447 7.253 0.194 RESID 43 (E): N 120.845 120.845 122.977 -2.132 RESID 43 (E): HA 4.046 4.046 4.097 -0.051 RESID 43 (E): CA 56.768 56.768 59.643 -2.875 RESID 43 (E): CB 24.017 24.017 28.806 -4.789 RESID 43 (E): H 8.195 8.195 7.959 0.236 RESID 44 (S): N 113.781 113.781 116.350 -2.569 RESID 44 (S): HA 3.944 3.944 4.129 -0.185 RESID 44 (S): CA 59.590 59.590 61.837 -2.247 RESID 44 (S): CB 59.878 59.878 62.834 -2.956 RESID 44 (S): H 8.728 8.728 8.569 0.159 RESID 45 (K): N 121.258 121.258 120.132 1.126 RESID 45 (K): HA 4.079 4.079 4.007 0.072 RESID 45 (K): CA 56.190 56.190 58.952 -2.762 RESID 45 (K): CB 30.477 30.477 31.438 -0.961 RESID 45 (K): H 7.329 7.329 8.297 -0.968 RESID 46 (I): N 121.022 121.022 121.676 -0.654 RESID 46 (I): HA 3.363 3.363 3.620 -0.257 RESID 46 (I): CA 63.257 63.257 65.044 -1.787 RESID 46 (I): CB 36.892 36.892 37.639 -0.747 RESID 46 (I): H 7.360 7.360 7.919 -0.559 RESID 47 (I): N 118.543 118.543 119.492 -0.949 RESID 47 (I): HA 3.739 3.739 3.635 0.104 RESID 47 (I): CA 58.657 58.657 64.358 -5.701 RESID 47 (I): CB 32.128 32.128 36.420 -4.292 RESID 47 (I): H 9.378 9.378 8.244 1.134 RESID 48 (S): N 113.001 113.001 115.236 -2.235 RESID 48 (S): HA 4.016 4.016 4.195 -0.179 RESID 48 (S): CA 59.574 59.574 61.934 -2.360 RESID 48 (S): CB 60.341 60.341 62.988 -2.647 RESID 48 (S): H 7.382 7.382 8.676 -1.294 RESID 49 (L): N 120.059 120.059 123.389 -3.330 RESID 49 (L): HA 4.170 4.170 4.192 -0.022 RESID 49 (L): CA 55.666 55.666 58.332 -2.666 RESID 49 (L): CB 39.750 39.750 42.111 -2.361 RESID 49 (L): H 7.477 7.477 8.306 -0.829 RESID 50 (I): N 115.429 115.429 117.743 -2.314 RESID 50 (I): HA 4.093 4.093 3.500 0.593 RESID 50 (I): CA 62.804 62.804 64.939 -2.135 RESID 50 (I): H 8.081 8.081 7.868 0.213 RESID 51 (I): N 125.106 125.106 121.998 3.108 RESID 51 (I): HA 3.455 3.455 3.602 -0.147 RESID 51 (I): CA 64.148 64.148 66.042 -1.894 RESID 51 (I): CB 35.719 35.719 37.668 -1.949 RESID 51 (I): H 8.194 8.194 8.024 0.170 RESID 52 (D): N 119.519 119.519 119.366 0.153 RESID 52 (D): HA 4.244 4.244 4.367 -0.123 RESID 52 (D): CA 54.984 54.984 57.869 -2.885 RESID 52 (D): CB 37.865 37.865 40.917 -3.053 RESID 52 (D): H 7.850 7.850 8.291 -0.441 RESID 53 (Y): N 118.402 118.402 120.486 -2.084 RESID 53 (Y): HA 3.892 3.892 4.234 -0.342 RESID 53 (Y): CA 59.745 59.745 61.226 -1.481 RESID 53 (Y): CB 35.864 35.864 38.562 -2.698 RESID 53 (Y): H 8.260 8.260 8.650 -0.390 RESID 54 (S): N 111.626 111.626 116.438 -4.812 RESID 54 (S): HA 4.058 4.058 4.266 -0.208 RESID 54 (S): CA 58.733 58.733 61.115 -2.382 RESID 54 (S): CB 62.430 62.430 63.595 -1.165 RESID 54 (S): H 7.316 7.316 8.060 -0.744 RESID 55 (R): N 114.937 114.937 122.168 -7.231 RESID 55 (R): HA 4.172 4.172 4.100 0.072 RESID 55 (R): CA 56.273 56.273 57.907 -1.634 RESID 55 (R): CB 28.250 28.250 29.463 -1.213 RESID 55 (R): H 7.901 7.901 7.686 0.215 RESID 56 (L): N 116.307 116.307 120.146 -3.839 RESID 56 (L): HA 4.203 4.203 3.943 0.260 RESID 56 (L): CA 52.800 52.800 57.228 -4.428 RESID 56 (L): CB 40.868 40.868 42.027 -1.159 RESID 56 (L): H 7.802 7.802 8.018 -0.216 RESID 57 (C): N 119.062 119.062 114.416 4.646 RESID 57 (C): HA 4.240 4.240 4.473 -0.233 RESID 57 (C): CA 53.750 53.750 56.948 -3.198 RESID 57 (C): CB 22.076 22.076 27.536 -5.460 RESID 57 (C): H 7.717 7.717 7.430 0.287 RESID 58 (P): HA 4.345 4.345 4.466 -0.121 RESID 58 (P): CA 60.482 60.482 62.747 -2.265 RESID 58 (P): CB 30.160 30.160 32.582 -2.422 RESID 59 (D): N 123.671 123.671 118.603 5.068 RESID 59 (D): HA 3.917 3.917 4.208 -0.291 RESID 59 (D): CA 55.814 55.814 57.982 -2.168 RESID 59 (D): CB 36.924 36.924 39.598 -2.674 RESID 59 (D): H 8.696 8.696 8.747 -0.051 RESID 60 (S): N 110.600 110.600 116.284 -5.684 RESID 60 (S): HA 4.103 4.103 4.060 0.043 RESID 60 (S): CA 57.379 57.379 61.247 -3.868 RESID 60 (S): CB 61.562 61.562 62.429 -0.868 RESID 60 (S): H 8.119 8.119 8.492 -0.373 RESID 61 (H): N 122.391 122.391 121.919 0.472 RESID 61 (H): HA 4.633 4.633 4.436 0.197 RESID 61 (H): CA 54.714 54.714 58.736 -4.022 RESID 61 (H): CB 29.942 29.942 29.655 0.287 RESID 61 (H): H 8.123 8.123 8.049 0.074 RESID 62 (K): N 121.665 121.665 119.875 1.790 RESID 62 (K): HA 3.695 3.695 3.973 -0.278 RESID 62 (K): CA 55.760 55.760 59.925 -4.165 RESID 62 (K): CB 30.296 30.296 32.161 -1.865 RESID 62 (K): H 7.512 7.512 8.332 -0.820 RESID 63 (L): N 117.792 117.792 120.226 -2.434 RESID 63 (L): HA 3.458 3.458 3.943 -0.485 RESID 63 (L): CA 56.625 56.625 57.681 -1.056 RESID 63 (L): CB 38.049 38.049 41.318 -3.269 RESID 63 (L): H 8.136 8.136 8.459 -0.323 RESID 64 (G): N 105.340 105.340 106.224 -0.884 RESID 64 (G): CA 45.547 45.547 47.530 -1.983 RESID 64 (G): H 8.616 8.616 7.923 0.693 RESID 65 (S): N 117.745 117.745 117.701 0.044 RESID 65 (S): HA 4.265 4.265 3.844 0.421 RESID 65 (S): CA 58.998 58.998 61.715 -2.717 RESID 65 (S): CB 67.350 67.350 63.048 4.302 RESID 65 (S): H 7.894 7.894 8.487 -0.593 RESID 66 (L): N 124.161 124.161 122.232 1.929 RESID 66 (L): HA 4.301 4.301 4.004 0.297 RESID 66 (L): CA 54.055 54.055 58.418 -4.363 RESID 66 (L): CB 38.107 38.107 41.993 -3.886 RESID 66 (L): H 7.407 7.407 7.977 -0.570 RESID 67 (Y): N 121.466 121.466 117.986 3.480 RESID 67 (Y): HA 4.544 4.544 4.265 0.279 RESID 67 (Y): CA 53.439 53.439 60.295 -6.856 RESID 67 (Y): CB 34.181 34.181 37.623 -3.442 RESID 67 (Y): H 8.001 8.001 7.884 0.117 RESID 68 (I): N 121.357 121.357 120.207 1.150 RESID 68 (I): HA 3.235 3.235 3.520 -0.285 RESID 68 (I): CA 64.382 64.382 66.170 -1.788 RESID 68 (I): CB 36.080 36.080 37.786 -1.706 RESID 68 (I): H 7.811 7.811 7.691 0.120 RESID 69 (I): N 117.955 117.955 119.558 -1.603 RESID 69 (I): HA 3.349 3.349 3.506 -0.157 RESID 69 (I): CA 63.413 63.413 65.736 -2.323 RESID 69 (I): CB 35.919 35.919 37.496 -1.577 RESID 69 (I): H 6.886 6.886 8.403 -1.517 RESID 70 (D): N 118.932 118.932 120.451 -1.519 RESID 70 (D): HA 4.396 4.396 4.422 -0.026 RESID 70 (D): CA 56.035 56.035 57.924 -1.889 RESID 70 (D): CB 41.589 41.589 40.825 0.764 RESID 70 (D): H 9.100 9.100 8.473 0.627 RESID 71 (S): N 110.354 110.354 115.624 -5.270 RESID 71 (S): HA 4.104 4.104 4.191 -0.087 RESID 71 (S): CA 58.746 58.746 61.617 -2.871 RESID 71 (S): CB 61.136 61.136 63.013 -1.877 RESID 71 (S): H 7.938 7.938 7.757 0.181 RESID 72 (I): N 117.565 117.565 121.037 -3.472 RESID 72 (I): HA 3.265 3.265 3.496 -0.231 RESID 72 (I): CA 63.649 63.649 65.188 -1.539 RESID 72 (I): CB 35.764 35.764 37.508 -1.744 RESID 72 (I): H 7.912 7.912 7.766 0.146 RESID 73 (G): N 107.350 107.350 107.573 -0.223 RESID 73 (G): CA 44.747 44.747 46.934 -2.187 RESID 73 (G): H 8.847 8.847 8.493 0.354 RESID 74 (R): N 118.068 118.068 122.142 -4.074 RESID 74 (R): HA 3.950 3.950 3.705 0.245 RESID 74 (R): CA 59.172 59.172 59.632 -0.460 RESID 74 (R): CB 27.672 27.672 30.020 -2.348 RESID 74 (R): H 8.705 8.705 7.995 0.710 RESID 75 (A): N 123.817 123.817 121.974 1.843 RESID 75 (A): HA 4.216 4.216 3.992 0.224 RESID 75 (A): CA 52.862 52.862 55.179 -2.317 RESID 75 (A): CB 15.401 15.401 18.457 -3.056 RESID 75 (A): H 7.673 7.673 7.851 -0.178 RESID 76 (Y): N 119.918 119.918 118.792 1.126 RESID 76 (Y): HA 4.537 4.537 4.127 0.410 RESID 76 (Y): CA 55.093 55.093 60.034 -4.941 RESID 76 (Y): CB 33.803 33.803 37.736 -3.933 RESID 76 (Y): H 8.659 8.659 8.377 0.282 RESID 77 (L): N 123.387 123.387 120.304 3.083 RESID 77 (L): HA 3.814 3.814 3.693 0.121 RESID 77 (L): CA 55.175 55.175 58.737 -3.562 RESID 77 (L): CB 39.874 39.874 41.690 -1.816 RESID 77 (L): H 8.756 8.756 8.513 0.243 RESID 78 (D): N 120.181 120.181 118.356 1.825 RESID 78 (D): HA 4.295 4.295 4.240 0.055 RESID 78 (D): CA 54.803 54.803 57.676 -2.873 RESID 78 (D): CB 37.823 37.823 40.511 -2.688 RESID 78 (D): H 7.891 7.891 8.064 -0.173 RESID 79 (E): N 120.503 120.503 118.832 1.671 RESID 79 (E): HA 4.018 4.018 3.980 0.038 RESID 79 (E): CA 56.474 56.474 58.999 -2.525 RESID 79 (E): CB 27.204 27.204 29.357 -2.153 RESID 79 (E): H 7.502 7.502 7.944 -0.442 RESID 80 (T): N 111.013 111.013 114.519 -3.506 RESID 80 (T): HA 4.151 4.151 3.920 0.231 RESID 80 (T): CA 61.984 61.984 65.820 -3.836 RESID 80 (T): CB 67.420 67.420 68.924 -1.504 RESID 80 (T): H 7.883 7.883 7.822 0.061 RESID 81 (R): N 120.172 120.172 120.724 -0.552 RESID 81 (R): HA 4.079 4.079 4.000 0.079 RESID 81 (R): CA 55.137 55.137 58.758 -3.621 RESID 81 (R): H 7.471 7.471 8.392 -0.921 RESID 82 (S): N 113.571 113.571 113.776 -0.205 RESID 82 (S): HA 4.329 4.329 4.217 0.112 RESID 82 (S): CA 56.193 56.193 60.595 -4.402 RESID 82 (S): CB 72.312 72.312 63.418 8.894 RESID 82 (S): H 7.744 7.744 7.870 -0.126 RESID 83 (N): N 119.990 119.990 116.473 3.517 RESID 83 (N): HA 4.742 4.742 4.743 -0.001 RESID 83 (N): CA 50.163 50.163 53.581 -3.418 RESID 83 (N): H 7.792 7.792 7.937 -0.145 RESID 84 (S): N 116.799 116.799 114.134 2.665 RESID 84 (S): HA 4.291 4.291 4.611 -0.320 RESID 84 (S): CA 56.325 56.325 58.081 -1.756 RESID 84 (S): H 8.352 8.352 8.310 0.042 RESID 85 (N): N 120.087 120.087 118.472 1.615 RESID 85 (N): HA 4.667 4.667 5.141 -0.474 RESID 85 (N): CA 50.808 50.808 52.207 -1.399 RESID 85 (N): H 8.362 8.362 8.285 0.077 RESID 86 (S): N 116.068 116.068 113.635 2.433 RESID 86 (S): HA 4.362 4.362 4.767 -0.405 RESID 86 (S): CA 55.853 55.853 57.004 -1.151 RESID 86 (S): H 8.102 8.102 8.345 -0.243 RESID 87 (S): N 117.615 117.615 116.908 0.707 RESID 87 (S): HA 4.302 4.302 4.669 -0.367 RESID 87 (S): CA 55.608 55.608 57.832 -2.224 RESID 87 (S): H 8.269 8.269 8.478 -0.209 RESID 88 (S): N 122.455 122.455 115.883 6.572 RESID 88 (S): CA 53.710 53.710 59.360 -5.650 RESID 88 (S): H 8.377 8.377 8.368 0.009 RESID 89 (N): N 115.430 115.430 121.635 -6.205 RESID 89 (N): CA 58.900 58.900 52.443 6.457 RESID 89 (N): H 8.141 8.141 8.362 -0.221 RESID 90 (K): N 128.071 128.071 121.375 6.696 RESID 90 (K): CA 55.381 55.381 55.679 -0.298 RESID 90 (K): H 7.961 7.961 8.280 -0.319 RESID 91 (P): HA 3.405 3.405 4.695 -1.290 RESID 91 (P): CA 60.621 60.621 62.801 -2.180 RESID 91 (P): CB 28.693 28.693 32.623 -3.930 RESID 92 (G): N 112.403 112.403 105.190 7.213 RESID 92 (G): CA 43.305 43.305 46.355 -3.050 RESID 92 (G): H 10.139 10.139 8.637 1.502 RESID 93 (T): N 106.254 106.254 111.501 -5.247 RESID 93 (T): HA 4.527 4.527 5.108 -0.581 RESID 93 (T): CA 56.663 56.663 59.502 -2.839 RESID 93 (T): CB 70.927 70.927 70.287 0.640 RESID 93 (T): H 7.180 7.180 7.241 -0.061 RESID 94 (C): N 121.465 121.465 119.730 1.735 RESID 94 (C): HA 3.450 3.450 3.696 -0.246 RESID 94 (C): CA 60.867 60.867 61.567 -0.700 RESID 94 (C): CB 25.246 25.246 26.116 -0.869 RESID 94 (C): H 8.777 8.777 8.457 0.320 RESID 95 (A): N 119.619 119.619 124.018 -4.399 RESID 95 (A): HA 3.842 3.842 3.858 -0.016 RESID 95 (A): CA 52.745 52.745 55.127 -2.382 RESID 95 (A): CB 15.704 15.704 18.177 -2.473 RESID 95 (A): H 8.392 8.392 8.359 0.033 RESID 96 (H): N 118.081 118.081 118.529 -0.448 RESID 96 (H): HA 4.206 4.206 4.228 -0.022 RESID 96 (H): CA 57.691 57.691 58.067 -0.376 RESID 96 (H): CB 27.084 27.084 29.584 -2.500 RESID 96 (H): H 7.631 7.631 8.162 -0.531 RESID 97 (A): N 123.652 123.652 122.852 0.800 RESID 97 (A): HA 3.941 3.941 4.382 -0.441 RESID 97 (A): CA 53.158 53.158 55.262 -2.104 RESID 97 (A): CB 17.664 17.664 18.636 -0.972 RESID 97 (A): H 7.347 7.347 8.509 -1.162 RESID 98 (I): N 115.278 115.278 118.646 -3.368 RESID 98 (I): HA 3.524 3.524 3.550 -0.026 RESID 98 (I): CA 62.983 62.983 65.806 -2.823 RESID 98 (I): CB 35.667 35.667 37.312 -1.645 RESID 98 (I): H 7.916 7.916 8.209 -0.293 RESID 99 (N): N 120.684 120.684 118.395 2.289 RESID 99 (N): HA 4.404 4.404 4.446 -0.042 RESID 99 (N): CA 54.139 54.139 56.813 -2.674 RESID 99 (N): CB 36.245 36.245 38.516 -2.271 RESID 99 (N): H 7.978 7.978 8.110 -0.132 RESID 100 (T): N 117.791 117.791 117.539 0.252 RESID 100 (T): HA 3.630 3.630 4.154 -0.524 RESID 100 (T): CA 63.899 63.899 66.306 -2.407 RESID 100 (T): CB 66.038 66.038 69.002 -2.964 RESID 100 (T): H 8.295 8.295 8.166 0.129 RESID 101 (L): HA 3.718 3.718 3.906 -0.188 RESID 101 (L): CA 54.425 54.425 58.127 -3.702 RESID 101 (L): CB 41.188 41.188 41.924 -0.736 RESID 101 (L): H 7.825 7.825 8.312 -0.487 RESID 102 (G): N 105.767 105.767 103.623 2.144 RESID 102 (G): CA 45.341 45.341 46.580 -1.239 RESID 102 (G): H 8.591 8.591 8.506 0.085 RESID 103 (E): N 116.366 116.366 119.729 -3.363 RESID 103 (E): HA 4.067 4.067 4.344 -0.277 RESID 103 (E): CA 55.446 55.446 57.446 -2.000 RESID 103 (E): CB 27.377 27.377 30.337 -2.960 RESID 103 (E): H 7.471 7.471 7.988 -0.517 RESID 104 (V): N 108.377 108.377 113.083 -4.706 RESID 104 (V): HA 4.756 4.756 4.447 0.309 RESID 104 (V): CA 57.855 57.855 62.669 -4.814 RESID 104 (V): CB 30.878 30.878 33.755 -2.877 RESID 104 (V): H 7.016 7.016 7.816 -0.800 RESID 105 (I): N 123.784 123.784 122.892 0.892 RESID 105 (I): HA 3.754 3.754 3.585 0.169 RESID 105 (I): CA 58.400 58.400 64.625 -6.225 RESID 105 (I): CB 35.411 35.411 37.718 -2.307 RESID 105 (I): H 7.197 7.197 8.660 -1.463 RESID 106 (Q): N 121.117 121.117 118.647 2.470 RESID 106 (Q): HA 3.655 3.655 3.956 -0.301 RESID 106 (Q): CA 58.334 58.334 59.253 -0.919 RESID 106 (Q): CB 26.892 26.892 27.381 -0.489 RESID 106 (Q): H 8.549 8.549 8.601 -0.052 RESID 107 (E): N 122.716 122.716 121.524 1.192 RESID 107 (E): HA 3.837 3.837 4.092 -0.255 RESID 107 (E): CA 56.588 56.588 58.639 -2.051 RESID 107 (E): CB 26.534 26.534 28.950 -2.416 RESID 107 (E): H 7.762 7.762 8.062 -0.300 RESID 108 (L): N 116.615 116.615 121.428 -4.813 RESID 108 (L): HA 3.979 3.979 4.008 -0.029 RESID 108 (L): CA 54.794 54.794 57.886 -3.092 RESID 108 (L): CB 38.497 38.497 41.612 -3.115 RESID 108 (L): H 8.016 8.016 7.729 0.287 RESID 109 (L): N 118.708 118.708 119.052 -0.344 RESID 109 (L): HA 3.840 3.840 3.836 0.004 RESID 109 (L): CA 55.726 55.726 58.745 -3.019 RESID 109 (L): CB 41.322 41.322 41.700 -0.378 RESID 109 (L): H 8.801 8.801 8.484 0.317 RESID 110 (S): N 114.083 114.083 114.315 -0.232 RESID 110 (S): HA 3.848 3.848 3.870 -0.022 RESID 110 (S): CA 60.127 60.127 61.719 -1.592 RESID 110 (S): CB 60.300 60.300 62.380 -2.080 RESID 110 (S): H 8.161 8.161 8.288 -0.127 RESID 111 (D): N 120.151 120.151 122.751 -2.600 RESID 111 (D): HA 4.342 4.342 4.227 0.115 RESID 111 (D): CA 54.767 54.767 56.867 -2.100 RESID 111 (D): CB 39.744 39.744 40.285 -0.541 RESID 111 (D): H 7.614 7.614 7.975 -0.361 RESID 112 (A): N 116.927 116.927 122.909 -5.982 RESID 112 (A): HA 3.589 3.589 3.977 -0.388 RESID 112 (A): CA 52.723 52.723 55.374 -2.651 RESID 112 (A): CB 17.647 17.647 18.602 -0.955 RESID 112 (A): H 7.662 7.662 8.198 -0.536 RESID 113 (I): N 119.039 119.039 117.895 1.144 RESID 113 (I): HA 3.227 3.227 3.616 -0.389 RESID 113 (I): CA 63.680 63.680 64.724 -1.044 RESID 113 (I): CB 36.159 36.159 37.817 -1.658 RESID 113 (I): H 8.681 8.681 8.225 0.456 RESID 114 (A): N 120.055 120.055 121.357 -1.302 RESID 114 (A): HA 3.907 3.907 3.950 -0.043 RESID 114 (A): CA 52.588 52.588 54.583 -1.994 RESID 114 (A): CB 16.131 16.131 18.763 -2.632 RESID 114 (A): H 7.716 7.716 8.082 -0.366 RESID 115 (K): N 113.845 113.845 118.667 -4.822 RESID 115 (K): HA 4.083 4.083 4.026 0.057 RESID 115 (K): CA 53.955 53.955 57.444 -3.489 RESID 115 (K): CB 31.633 31.633 32.209 -0.576 RESID 115 (K): H 7.248 7.248 8.174 -0.926 RESID 116 (S): N 115.794 115.794 113.189 2.605 RESID 116 (S): HA 4.503 4.503 4.201 0.302 RESID 116 (S): CA 57.848 57.848 60.059 -2.211 RESID 116 (S): CB 63.380 63.380 63.716 -0.336 RESID 116 (S): H 7.124 7.124 8.234 -1.110 RESID 117 (N): N 119.747 119.747 120.076 -0.329 RESID 117 (N): HA 4.522 4.522 4.443 0.079 RESID 117 (N): CA 49.342 49.342 51.440 -2.098 RESID 117 (N): CB 35.282 35.282 39.779 -4.497 RESID 117 (N): H 8.457 8.457 8.293 0.164 RESID 118 (Q): N 117.591 117.591 119.665 -2.074 RESID 118 (Q): HA 3.777 3.777 4.105 -0.328 RESID 118 (Q): CA 57.184 57.184 59.968 -2.784 RESID 118 (Q): CB 31.541 31.541 28.669 2.872 RESID 118 (Q): H 8.418 8.418 8.671 -0.253 RESID 119 (D): N 119.281 119.281 119.347 -0.066 RESID 119 (D): HA 4.290 4.290 4.459 -0.169 RESID 119 (D): CA 54.593 54.593 57.994 -3.401 RESID 119 (D): CB 38.903 38.903 40.298 -1.395 RESID 119 (D): H 7.973 7.973 8.715 -0.742 RESID 120 (H): N 118.871 118.871 118.789 0.082 RESID 120 (H): HA 4.340 4.340 4.152 0.188 RESID 120 (H): CA 55.758 55.758 58.854 -3.096 RESID 120 (H): CB 27.728 27.728 29.678 -1.950 RESID 120 (H): H 8.702 8.702 8.341 0.361 RESID 121 (K): N 120.739 120.739 118.987 1.752 RESID 121 (K): HA 3.768 3.768 3.931 -0.163 RESID 121 (K): CA 59.685 59.685 59.700 -0.015 RESID 121 (K): CB 30.924 30.924 31.481 -0.557 RESID 121 (K): H 8.990 8.990 8.751 0.239 RESID 122 (E): N 117.889 117.889 119.608 -1.719 RESID 122 (E): HA 4.062 4.062 4.035 0.027 RESID 122 (E): CA 56.105 56.105 59.501 -3.396 RESID 122 (E): CB 26.691 26.691 29.247 -2.555 RESID 122 (E): H 7.615 7.615 8.003 -0.388 RESID 123 (K): N 119.139 119.139 119.037 0.102 RESID 123 (K): HA 3.959 3.959 4.132 -0.173 RESID 123 (K): CA 56.602 56.602 58.593 -1.990 RESID 123 (K): CB 30.223 30.223 31.922 -1.699 RESID 123 (K): H 7.550 7.550 7.661 -0.111 RESID 124 (I): N 123.103 123.103 120.009 3.094 RESID 124 (I): HA 3.226 3.226 3.555 -0.329 RESID 124 (I): CA 63.684 63.684 65.790 -2.106 RESID 124 (I): CB 34.743 34.743 37.569 -2.826 RESID 124 (I): H 8.356 8.356 7.886 0.470 RESID 125 (R): N 122.162 122.162 119.871 2.291 RESID 125 (R): HA 3.106 3.106 3.877 -0.771 RESID 125 (R): CA 58.024 58.024 59.548 -1.524 RESID 125 (R): CB 31.971 31.971 30.061 1.910 RESID 125 (R): H 7.988 7.988 7.953 0.035 RESID 126 (M): N 115.215 115.215 118.942 -3.727 RESID 126 (M): HA 3.973 3.973 4.117 -0.144 RESID 126 (M): CA 55.896 55.896 58.915 -3.019 RESID 126 (M): CB 29.856 29.856 32.440 -2.584 RESID 126 (M): H 7.455 7.455 7.719 -0.264 RESID 127 (L): N 122.351 122.351 120.652 1.699 RESID 127 (L): HA 3.552 3.552 3.797 -0.245 RESID 127 (L): CA 54.788 54.788 57.829 -3.041 RESID 127 (L): CB 39.278 39.278 41.281 -2.003 RESID 127 (L): H 7.479 7.479 7.807 -0.328 RESID 128 (L): HA 3.883 3.883 3.404 0.479 RESID 128 (L): CA 55.347 55.347 58.091 -2.744 RESID 128 (L): CB 38.809 38.809 41.272 -2.463 RESID 128 (L): H 7.841 7.841 8.041 -0.200 RESID 129 (D): N 116.915 116.915 119.589 -2.674 RESID 129 (D): HA 4.387 4.387 4.339 0.048 RESID 129 (D): CA 52.599 52.599 57.790 -5.191 RESID 129 (D): CB 37.866 37.866 40.800 -2.934 RESID 129 (D): H 7.034 7.034 7.748 -0.714 RESID 130 (I): N 124.155 124.155 120.013 4.142 RESID 130 (I): HA 3.643 3.643 3.674 -0.031 RESID 130 (I): CA 63.376 63.376 65.679 -2.303 RESID 130 (I): CB 34.784 34.784 37.848 -3.064 RESID 130 (I): H 7.671 7.671 7.688 -0.017 RESID 131 (W): N 125.421 125.421 120.165 5.256 RESID 131 (W): H 8.831 8.831 8.099 0.732 RESID 142 (L): HA 7.439 7.439 4.754 2.685 RESID 143 (N): HA 4.483 4.483 4.282 0.201 RESID 143 (N): CA 51.737 51.737 56.105 -4.368 RESID 144 (A): N 121.013 121.013 123.631 -2.618 RESID 144 (A): HA 4.104 4.104 3.981 0.123 RESID 144 (A): CA 52.678 52.678 54.675 -1.997 RESID 144 (A): CB 15.376 15.376 18.701 -3.325 RESID 144 (A): H 8.212 8.212 8.073 0.139 RESID 145 (I): N 117.646 117.646 115.431 2.215 RESID 145 (I): HA 3.828 3.828 3.525 0.303 RESID 145 (I): CA 58.344 58.344 62.835 -4.491 RESID 145 (I): CB 37.142 37.142 36.483 0.658 RESID 145 (I): H 7.183 7.183 7.764 -0.581 RESID 146 (R): N 121.150 121.150 120.802 0.348 RESID 146 (R): HA 3.902 3.902 3.870 0.032 RESID 146 (R): CA 58.465 58.465 58.482 -0.017 RESID 146 (R): CB 27.783 27.783 29.927 -2.144 RESID 146 (R): H 8.477 8.477 7.413 1.064 RESID 147 (S): N 111.836 111.836 114.886 -3.050 RESID 147 (S): HA 4.162 4.162 4.326 -0.164 RESID 147 (S): CA 58.642 58.642 57.923 0.719 RESID 147 (S): CB 60.972 60.972 63.097 -2.125 RESID 147 (S): H 8.187 8.187 7.534 0.653 RESID 148 (K): N 118.675 118.675 128.981 -10.306 RESID 148 (K): HA 4.138 4.138 3.942 0.196 RESID 148 (K): CA 56.017 56.017 59.169 -3.152 RESID 148 (K): CB 31.780 31.780 31.911 -0.131 RESID 148 (K): H 7.837 7.837 8.758 -0.921 RESID 149 (C): N 113.256 113.256 118.732 -5.476 RESID 149 (C): HA 4.592 4.592 4.110 0.482 RESID 149 (C): CA 52.012 52.012 62.468 -10.456 RESID 149 (C): H 8.267 8.267 7.687 0.580 RESID 150 (F): N 116.623 116.623 120.490 -3.867 RESID 150 (F): HA 4.944 4.944 4.079 0.865 RESID 150 (F): CA 54.409 54.409 60.944 -6.535 RESID 150 (F): CB 37.053 37.053 37.474 -0.421 RESID 150 (F): H 7.373 7.373 8.515 -1.142 RESID 151 (A): N 122.583 122.583 120.976 1.607 RESID 151 (A): HA 4.179 4.179 3.862 0.317 RESID 151 (A): CA 50.641 50.641 55.337 -4.696 RESID 151 (A): CB 15.939 15.939 18.469 -2.530 RESID 151 (A): H 7.710 7.710 8.589 -0.879 RESID 152 (M): N 118.250 118.250 117.256 0.994 RESID 152 (M): HA 4.262 4.262 4.180 0.082 RESID 152 (M): CA 53.482 53.482 58.445 -4.963 RESID 152 (M): CB 30.488 30.488 31.615 -1.127 RESID 152 (M): H 8.086 8.086 8.101 -0.015 RESID 153 (D): N 121.780 121.780 118.927 2.853 RESID 153 (D): HA 4.478 4.478 4.555 -0.077 RESID 153 (D): CA 51.626 51.626 56.456 -4.830 RESID 153 (D): CB 38.460 38.460 40.992 -2.532 RESID 153 (D): H 8.299 8.299 8.185 0.114 RESID 154 (L): N 122.337 122.337 117.260 5.077 RESID 154 (L): HA 4.108 4.108 4.046 0.062 RESID 154 (L): CA 52.853 52.853 56.522 -3.669 RESID 154 (L): CB 39.716 39.716 41.113 -1.397 RESID 154 (L): H 8.072 8.072 7.684 0.388 RESID 155 (E): N 119.995 119.995 117.310 2.685 RESID 155 (E): HA 3.995 3.995 3.734 0.261 RESID 155 (E): CA 54.299 54.299 57.185 -2.886 RESID 155 (E): CB 27.634 27.634 30.397 -2.763 RESID 155 (E): H 8.151 8.151 7.876 0.275 RESID 156 (H): N 118.980 118.980 110.456 8.524 RESID 156 (H): HA 4.220 4.220 4.298 -0.078 RESID 156 (H): CA 53.443 53.443 56.741 -3.298 RESID 156 (H): H 8.007 8.007 8.515 -0.508 RESID 157 (H): N 121.956 121.956 113.762 8.194 RESID 157 (H): HA 4.411 4.411 4.620 -0.209 RESID 157 (H): CA 53.252 53.252 54.933 -1.681 RESID 157 (H): H 8.580 8.580 7.863 0.717 RESID 158 (H): N 125.474 125.474 118.422 7.052 RESID 158 (H): CA 54.628 54.628 55.065 -0.437 RESID 158 (H): H 7.906 7.906 7.637 0.269 N HA C CA CB H RESID 5 (D): 3.622 -0.468 ----- -0.541 -3.032 0.346 RESID 6 (D): 0.794 -0.250 ----- -0.570 -4.116 0.813 RESID 7 (F): 2.528 -0.218 ----- -1.943 -2.846 -0.367 RESID 8 (Q): -3.254 -0.070 ----- -3.888 -3.252 -0.187 RESID 9 (N): 0.265 -0.016 ----- -2.759 -2.111 0.022 RESID 10 (F): 3.901 -0.266 ----- -2.151 -3.203 0.069 RESID 11 (V): -0.458 -0.280 ----- -2.379 -1.015 -0.276 RESID 12 (A): -1.486 0.026 ----- -3.146 -2.308 -0.440 RESID 13 (T): 0.410 -0.236 ----- -2.439 -3.380 -0.034 RESID 14 (L): 3.885 -0.032 ----- -2.404 -2.482 0.361 RESID 15 (E): -1.932 -0.078 ----- -3.319 -2.149 0.042 RESID 16 (S): 0.019 -0.021 ----- -2.317 -2.689 -0.299 RESID 17 (F): 1.316 -0.223 ----- -2.449 -1.940 0.036 RESID 18 (K): -1.361 -0.254 ----- -2.147 -2.404 0.042 RESID 19 (D): -3.313 0.024 ----- -3.477 -2.924 -0.378 RESID 20 (L): 2.406 0.112 ----- -4.791 ----- -0.097 RESID 21 (K): 9.264 -0.459 ----- -0.288 -1.112 0.861 RESID 22 (S): -5.110 -0.052 ----- -2.975 -0.770 0.833 RESID 23 (G): -2.956 ----- ----- -1.252 ----- -1.892 RESID 24 (I): -2.032 0.003 ----- -0.945 -2.272 0.698 RESID 25 (S): -0.967 0.451 ----- -2.866 -2.320 -1.973 RESID 26 (G): 5.417 ----- ----- -1.932 ----- -0.492 RESID 27 (S): 3.357 0.287 ----- -3.175 -0.449 1.229 RESID 28 (R): 3.153 -0.137 ----- -2.200 -1.559 0.094 RESID 29 (I): 0.345 -0.074 ----- -0.705 -1.766 0.442 RESID 30 (K): 3.789 0.119 ----- -2.894 -2.924 0.167 RESID 31 (K): 0.804 -0.015 ----- -1.754 -1.879 -0.303 RESID 32 (L): -1.140 0.002 ----- -3.372 -1.483 -0.050 RESID 33 (T): 0.931 -0.306 ----- -2.290 -1.748 -0.476 RESID 34 (T): 0.753 -0.121 ----- -2.252 -2.235 0.627 RESID 35 (Y): -2.430 0.125 ----- -1.583 -2.229 -0.669 RESID 36 (A): -0.696 -0.163 ----- -2.027 -3.521 -0.094 RESID 37 (L): 1.752 0.193 ----- -3.792 -1.647 0.227 RESID 38 (D): 1.381 0.277 ----- -4.102 -2.195 -0.417 RESID 39 (H): 0.415 -0.087 ----- -1.930 -3.588 -0.804 RESID 40 (I): -0.964 -0.502 ----- 0.894 -1.053 -0.648 RESID 41 (D): -3.710 -0.421 ----- -0.075 -3.486 -0.101 RESID 42 (I): 1.392 0.129 ----- -2.060 -3.514 0.194 RESID 43 (E): -2.132 -0.051 ----- -2.875 -4.789 0.236 RESID 44 (S): -2.569 -0.185 ----- -2.247 -2.956 0.159 RESID 45 (K): 1.126 0.072 ----- -2.762 -0.961 -0.968 RESID 46 (I): -0.654 -0.257 ----- -1.787 -0.747 -0.559 RESID 47 (I): -0.949 0.104 ----- -5.701 -4.292 1.134 RESID 48 (S): -2.235 -0.179 ----- -2.360 -2.647 -1.294 RESID 49 (L): -3.330 -0.022 ----- -2.666 -2.361 -0.829 RESID 50 (I): -2.314 0.593 ----- -2.135 ----- 0.213 RESID 51 (I): 3.108 -0.147 ----- -1.894 -1.949 0.170 RESID 52 (D): 0.153 -0.123 ----- -2.885 -3.053 -0.441 RESID 53 (Y): -2.084 -0.342 ----- -1.481 -2.698 -0.390 RESID 54 (S): -4.812 -0.208 ----- -2.382 -1.165 -0.744 RESID 55 (R): -7.231 0.072 ----- -1.634 -1.213 0.215 RESID 56 (L): -3.839 0.260 ----- -4.428 -1.159 -0.216 RESID 57 (C): 4.646 -0.233 ----- -3.198 -5.460 0.287 RESID 58 (P): ----- -0.121 ----- -2.265 -2.422 ----- RESID 59 (D): 5.068 -0.291 ----- -2.168 -2.674 -0.051 RESID 60 (S): -5.684 0.043 ----- -3.868 -0.868 -0.373 RESID 61 (H): 0.472 0.197 ----- -4.022 0.287 0.074 RESID 62 (K): 1.790 -0.278 ----- -4.165 -1.865 -0.820 RESID 63 (L): -2.434 -0.485 ----- -1.056 -3.269 -0.323 RESID 64 (G): -0.884 ----- ----- -1.983 ----- 0.693 RESID 65 (S): 0.044 0.421 ----- -2.717 4.302 -0.593 RESID 66 (L): 1.929 0.297 ----- -4.363 -3.886 -0.570 RESID 67 (Y): 3.480 0.279 ----- -6.856 -3.442 0.117 RESID 68 (I): 1.150 -0.285 ----- -1.788 -1.706 0.120 RESID 69 (I): -1.603 -0.157 ----- -2.323 -1.577 -1.517 RESID 70 (D): -1.519 -0.026 ----- -1.889 0.764 0.627 RESID 71 (S): -5.270 -0.087 ----- -2.871 -1.877 0.181 RESID 72 (I): -3.472 -0.231 ----- -1.539 -1.744 0.146 RESID 73 (G): -0.223 ----- ----- -2.187 ----- 0.354 RESID 74 (R): -4.074 0.245 ----- -0.460 -2.348 0.710 RESID 75 (A): 1.843 0.224 ----- -2.317 -3.056 -0.178 RESID 76 (Y): 1.126 0.410 ----- -4.941 -3.933 0.282 RESID 77 (L): 3.083 0.121 ----- -3.562 -1.816 0.243 RESID 78 (D): 1.825 0.055 ----- -2.873 -2.688 -0.173 RESID 79 (E): 1.671 0.038 ----- -2.525 -2.153 -0.442 RESID 80 (T): -3.506 0.231 ----- -3.836 -1.504 0.061 RESID 81 (R): -0.552 0.079 ----- -3.621 ----- -0.921 RESID 82 (S): -0.205 0.112 ----- -4.402 8.894 -0.126 RESID 83 (N): 3.517 -0.001 ----- -3.418 ----- -0.145 RESID 84 (S): 2.665 -0.320 ----- -1.756 ----- 0.042 RESID 85 (N): 1.615 -0.474 ----- -1.399 ----- 0.077 RESID 86 (S): 2.433 -0.405 ----- -1.151 ----- -0.243 RESID 87 (S): 0.707 -0.367 ----- -2.224 ----- -0.209 RESID 88 (S): 6.572 ----- ----- -5.650 ----- 0.009 RESID 89 (N): -6.205 ----- ----- 6.457 ----- -0.221 RESID 90 (K): 6.696 ----- ----- -0.298 ----- -0.319 RESID 91 (P): ----- -1.290 ----- -2.180 -3.930 ----- RESID 92 (G): 7.213 ----- ----- -3.050 ----- 1.502 RESID 93 (T): -5.247 -0.581 ----- -2.839 0.640 -0.061 RESID 94 (C): 1.735 -0.246 ----- -0.700 -0.869 0.320 RESID 95 (A): -4.399 -0.016 ----- -2.382 -2.473 0.033 RESID 96 (H): -0.448 -0.022 ----- -0.376 -2.500 -0.531 RESID 97 (A): 0.800 -0.441 ----- -2.104 -0.972 -1.162 RESID 98 (I): -3.368 -0.026 ----- -2.823 -1.645 -0.293 RESID 99 (N): 2.289 -0.042 ----- -2.674 -2.271 -0.132 RESID 100 (T): 0.252 -0.524 ----- -2.407 -2.964 0.129 RESID 101 (L): ----- -0.188 ----- -3.702 -0.736 -0.487 RESID 102 (G): 2.144 ----- ----- -1.239 ----- 0.085 RESID 103 (E): -3.363 -0.277 ----- -2.000 -2.960 -0.517 RESID 104 (V): -4.706 0.309 ----- -4.814 -2.877 -0.800 RESID 105 (I): 0.892 0.169 ----- -6.225 -2.307 -1.463 RESID 106 (Q): 2.470 -0.301 ----- -0.919 -0.489 -0.052 RESID 107 (E): 1.192 -0.255 ----- -2.051 -2.416 -0.300 RESID 108 (L): -4.813 -0.029 ----- -3.092 -3.115 0.287 RESID 109 (L): -0.344 0.004 ----- -3.019 -0.378 0.317 RESID 110 (S): -0.232 -0.022 ----- -1.592 -2.080 -0.127 RESID 111 (D): -2.600 0.115 ----- -2.100 -0.541 -0.361 RESID 112 (A): -5.982 -0.388 ----- -2.651 -0.955 -0.536 RESID 113 (I): 1.144 -0.389 ----- -1.044 -1.658 0.456 RESID 114 (A): -1.302 -0.043 ----- -1.994 -2.632 -0.366 RESID 115 (K): -4.822 0.057 ----- -3.489 -0.576 -0.926 RESID 116 (S): 2.605 0.302 ----- -2.211 -0.336 -1.110 RESID 117 (N): -0.329 0.079 ----- -2.098 -4.497 0.164 RESID 118 (Q): -2.074 -0.328 ----- -2.784 2.872 -0.253 RESID 119 (D): -0.066 -0.169 ----- -3.401 -1.395 -0.742 RESID 120 (H): 0.082 0.188 ----- -3.096 -1.950 0.361 RESID 121 (K): 1.752 -0.163 ----- -0.015 -0.557 0.239 RESID 122 (E): -1.719 0.027 ----- -3.396 -2.555 -0.388 RESID 123 (K): 0.102 -0.173 ----- -1.990 -1.699 -0.111 RESID 124 (I): 3.094 -0.329 ----- -2.106 -2.826 0.470 RESID 125 (R): 2.291 -0.771 ----- -1.524 1.910 0.035 RESID 126 (M): -3.727 -0.144 ----- -3.019 -2.584 -0.264 RESID 127 (L): 1.699 -0.245 ----- -3.041 -2.003 -0.328 RESID 128 (L): ----- 0.479 ----- -2.744 -2.463 -0.200 RESID 129 (D): -2.674 0.048 ----- -5.191 -2.934 -0.714 RESID 130 (I): 4.142 -0.031 ----- -2.303 -3.064 -0.017 RESID 131 (W): 5.256 ----- ----- ----- ----- 0.732 RESID 142 (L): ----- 2.685 ----- ----- ----- ----- RESID 143 (N): ----- 0.201 ----- -4.368 ----- ----- RESID 144 (A): -2.618 0.123 ----- -1.997 -3.325 0.139 RESID 145 (I): 2.215 0.303 ----- -4.491 0.658 -0.581 RESID 146 (R): 0.348 0.032 ----- -0.017 -2.144 1.064 RESID 147 (S): -3.050 -0.164 ----- 0.719 -2.125 0.653 RESID 148 (K): -10.306 0.196 ----- -3.152 -0.131 -0.921 RESID 149 (C): -5.476 0.482 ----- -10.456 ----- 0.580 RESID 150 (F): -3.867 0.865 ----- -6.535 -0.421 -1.142 RESID 151 (A): 1.607 0.317 ----- -4.696 -2.530 -0.879 RESID 152 (M): 0.994 0.082 ----- -4.963 -1.127 -0.015 RESID 153 (D): 2.853 -0.077 ----- -4.830 -2.532 0.114 RESID 154 (L): 5.077 0.062 ----- -3.669 -1.397 0.388 RESID 155 (E): 2.685 0.261 ----- -2.886 -2.763 0.275 RESID 156 (H): 8.524 -0.078 ----- -3.298 ----- -0.508 RESID 157 (H): 8.194 -0.209 ----- -1.681 ----- 0.717 RESID 158 (H): 7.052 ----- ----- -0.437 ----- 0.269 DATA CS_STAT_INFO N RMS: 3.374 ppm Count: 138 Average Difference: -0.088 +/- 3.385 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 146 Average Difference: 0.027 +/- 0.367 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: 3.094 ppm Count: 143 Average Difference: 2.589 +/- 1.701 ppm DATA CS_STAT_INFO CB RMS: 2.557 ppm Count: 120 Average Difference: 1.902 +/- 1.716 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 140 Average Difference: 0.117 +/- 0.575 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (D): HA 4.315 4.315 4.674 -0.359 RESID 4 (D): CA 51.714 51.714 53.437 -1.723 RESID 5 (D): N 120.880 120.880 122.988 -2.108 RESID 5 (D): HA 4.454 4.454 4.380 0.074 RESID 5 (D): CA 52.575 52.575 55.071 -2.496 RESID 5 (D): CB 38.724 38.724 41.217 -2.493 RESID 5 (D): H 8.277 8.277 8.824 -0.547 RESID 6 (D): N 120.876 120.876 118.483 2.393 RESID 6 (D): HA 4.482 4.482 5.001 -0.519 RESID 6 (D): CA 52.962 52.962 53.072 -0.110 RESID 6 (D): CB 38.558 38.558 42.611 -4.053 RESID 6 (D): H 8.497 8.497 8.162 0.335 RESID 7 (F): N 122.789 122.789 120.415 2.374 RESID 7 (F): HA 4.109 4.109 4.310 -0.201 RESID 7 (F): CA 58.870 58.870 60.807 -1.937 RESID 7 (F): CB 36.667 36.667 39.564 -2.897 RESID 7 (F): H 8.337 8.337 8.783 -0.446 RESID 8 (Q): N 116.255 116.255 119.421 -3.166 RESID 8 (Q): HA 3.749 3.749 3.812 -0.063 RESID 8 (Q): CA 55.726 55.726 59.550 -3.824 RESID 8 (Q): CB 24.788 24.788 28.030 -3.242 RESID 8 (Q): H 8.488 8.488 8.698 -0.210 RESID 9 (N): N 118.242 118.242 118.532 -0.290 RESID 9 (N): HA 4.314 4.314 4.337 -0.023 RESID 9 (N): CA 53.575 53.575 56.395 -2.820 RESID 9 (N): CB 36.253 36.253 38.512 -2.259 RESID 9 (N): H 7.801 7.801 7.818 -0.017 RESID 10 (F): N 124.982 124.982 121.183 3.799 RESID 10 (F): HA 3.454 3.454 3.747 -0.293 RESID 10 (F): CA 58.994 58.994 60.855 -1.861 RESID 10 (F): CB 35.035 35.035 38.204 -3.169 RESID 10 (F): H 6.924 6.924 6.891 0.033 RESID 11 (V): N 118.513 118.513 118.492 0.021 RESID 11 (V): HA 2.834 2.834 2.948 -0.114 RESID 11 (V): CA 64.231 64.231 66.446 -2.215 RESID 11 (V): CB 30.078 30.078 31.227 -1.149 RESID 11 (V): H 7.448 7.448 7.816 -0.368 RESID 12 (A): N 119.214 119.214 121.117 -1.903 RESID 12 (A): HA 3.884 3.884 3.803 0.081 RESID 12 (A): CA 52.426 52.426 55.678 -3.252 RESID 12 (A): CB 15.649 15.649 17.917 -2.268 RESID 12 (A): H 8.028 8.028 8.437 -0.408 RESID 13 (T): N 116.435 116.435 115.912 0.523 RESID 13 (T): HA 3.624 3.624 3.871 -0.247 RESID 13 (T): CA 64.041 64.041 66.339 -2.298 RESID 13 (T): CB 65.118 65.118 68.353 -3.235 RESID 13 (T): H 7.638 7.638 7.716 -0.078 RESID 14 (L): N 126.284 126.284 121.821 4.463 RESID 14 (L): HA 3.630 3.630 3.684 -0.054 RESID 14 (L): CA 55.487 55.487 57.931 -2.444 RESID 14 (L): CB 38.852 38.852 41.219 -2.367 RESID 14 (L): H 7.975 7.975 7.538 0.437 RESID 15 (E): N 116.145 116.145 118.811 -2.666 RESID 15 (E): HA 3.817 3.817 3.803 0.014 RESID 15 (E): CA 56.394 56.394 59.880 -3.486 RESID 15 (E): CB 26.908 26.908 28.995 -2.087 RESID 15 (E): H 8.503 8.503 8.556 -0.053 RESID 16 (S): N 114.452 114.452 114.339 0.113 RESID 16 (S): HA 4.196 4.196 4.154 0.043 RESID 16 (S): CA 58.515 58.515 60.958 -2.443 RESID 16 (S): CB 60.155 60.155 63.052 -2.897 RESID 16 (S): H 7.643 7.643 7.992 -0.349 RESID 17 (F): N 124.020 124.020 121.802 2.218 RESID 17 (F): HA 3.824 3.824 4.165 -0.341 RESID 17 (F): CA 59.335 59.335 60.802 -1.467 RESID 17 (F): CB 36.854 36.854 39.041 -2.187 RESID 17 (F): H 8.082 8.082 7.886 0.196 RESID 18 (K): N 116.570 116.570 117.955 -1.385 RESID 18 (K): HA 3.947 3.947 4.167 -0.220 RESID 18 (K): CA 56.855 56.855 59.314 -2.459 RESID 18 (K): CB 29.452 29.452 31.819 -2.367 RESID 18 (K): H 7.849 7.849 7.991 -0.142 RESID 19 (D): N 116.332 116.332 119.442 -3.110 RESID 19 (D): HA 4.539 4.539 4.503 0.036 RESID 19 (D): CA 52.157 52.157 55.925 -3.768 RESID 19 (D): CB 38.703 38.703 41.433 -2.730 RESID 19 (D): H 7.276 7.276 7.723 -0.447 RESID 20 (L): N 119.769 119.769 119.544 0.225 RESID 20 (L): HA 4.399 4.399 4.349 0.050 RESID 20 (L): CA 50.999 50.999 54.604 -3.605 RESID 20 (L): H 7.226 7.226 7.570 -0.344 RESID 21 (K): N 126.041 126.041 120.800 5.241 RESID 21 (K): HA 4.063 4.063 4.494 -0.431 RESID 21 (K): CA 56.849 56.849 55.403 1.446 RESID 21 (K): CB 31.634 31.634 30.173 1.461 RESID 21 (K): H 9.203 9.203 8.546 0.657 RESID 22 (S): N 109.885 109.885 113.758 -3.873 RESID 22 (S): HA 4.322 4.322 4.182 0.140 RESID 22 (S): CA 55.254 55.254 58.632 -3.378 RESID 22 (S): CB 62.254 62.254 62.156 0.098 RESID 22 (S): H 8.607 8.607 8.041 0.566 RESID 23 (G): N 106.286 106.286 109.428 -3.142 RESID 23 (G): CA 43.980 43.980 44.976 -0.996 RESID 23 (G): H 6.619 6.619 8.592 -1.973 RESID 24 (I): N 118.883 118.883 118.988 -0.105 RESID 24 (I): HA 3.984 3.984 4.010 -0.026 RESID 24 (I): CA 59.167 59.167 61.063 -1.896 RESID 24 (I): CB 39.646 39.646 36.765 2.881 RESID 24 (I): H 7.929 7.929 8.248 -0.319 RESID 25 (S): N 117.952 117.952 118.350 -0.398 RESID 25 (S): HA 5.093 5.093 4.532 0.561 RESID 25 (S): CA 52.534 52.534 57.742 -5.208 RESID 25 (S): CB 61.938 61.938 64.275 -2.337 RESID 25 (S): H 5.660 5.660 7.660 -2.000 RESID 26 (G): N 120.266 120.266 114.063 6.203 RESID 26 (G): CA 45.487 45.487 47.433 -1.946 RESID 26 (G): H 8.596 8.596 8.915 -0.319 RESID 27 (S): N 120.500 120.500 116.663 3.837 RESID 27 (S): HA 4.410 4.410 4.174 0.236 RESID 27 (S): CA 58.793 58.793 61.394 -2.601 RESID 27 (S): CB 62.224 62.224 62.936 -0.712 RESID 27 (S): H 9.846 9.846 8.219 1.627 RESID 28 (R): N 123.779 123.779 121.003 2.776 RESID 28 (R): HA 3.885 3.885 3.971 -0.086 RESID 28 (R): CA 56.840 56.840 58.886 -2.046 RESID 28 (R): CB 28.114 28.114 29.308 -1.194 RESID 28 (R): H 8.034 8.034 7.418 0.616 RESID 29 (I): N 120.700 120.700 120.289 0.411 RESID 29 (I): HA 3.472 3.472 3.682 -0.210 RESID 29 (I): CA 64.629 64.629 65.605 -0.976 RESID 29 (I): CB 35.668 35.668 37.335 -1.667 RESID 29 (I): H 8.374 8.374 7.557 0.817 RESID 30 (K): N 124.209 124.209 120.356 3.853 RESID 30 (K): HA 4.028 4.028 3.937 0.091 RESID 30 (K): CA 57.401 57.401 59.963 -2.562 RESID 30 (K): CB 29.280 29.280 32.070 -2.790 RESID 30 (K): H 8.231 8.231 8.097 0.134 RESID 31 (K): N 120.422 120.422 119.596 0.826 RESID 31 (K): HA 4.038 4.038 4.097 -0.059 RESID 31 (K): CA 57.618 57.618 59.251 -1.633 RESID 31 (K): CB 30.169 30.169 32.081 -1.913 RESID 31 (K): H 7.449 7.449 7.880 -0.431 RESID 32 (L): N 118.348 118.348 119.612 -1.264 RESID 32 (L): HA 4.061 4.061 4.211 -0.150 RESID 32 (L): CA 55.410 55.410 58.839 -3.429 RESID 32 (L): CB 39.782 39.782 41.566 -1.784 RESID 32 (L): H 8.186 8.186 8.139 0.047 RESID 33 (T): N 116.500 116.500 115.175 1.325 RESID 33 (T): HA 3.662 3.662 3.942 -0.280 RESID 33 (T): CA 64.726 64.726 67.663 -2.938 RESID 33 (T): CB 66.097 66.097 68.493 -2.396 RESID 33 (T): H 8.066 8.066 8.645 -0.579 RESID 34 (T): N 119.029 119.029 117.518 1.511 RESID 34 (T): HA 3.759 3.759 3.960 -0.201 RESID 34 (T): CA 64.291 64.291 66.137 -1.846 RESID 34 (T): CB 66.733 66.733 68.848 -2.115 RESID 34 (T): H 8.685 8.685 8.034 0.651 RESID 35 (Y): N 120.298 120.298 122.946 -2.648 RESID 35 (Y): HA 4.202 4.202 4.142 0.060 RESID 35 (Y): CA 60.154 60.154 61.982 -1.828 RESID 35 (Y): CB 36.010 36.010 38.173 -2.163 RESID 35 (Y): H 7.663 7.663 8.253 -0.590 RESID 36 (A): N 121.480 121.480 122.012 -0.532 RESID 36 (A): HA 3.912 3.912 4.006 -0.094 RESID 36 (A): CA 53.136 53.136 55.053 -1.917 RESID 36 (A): CB 14.873 14.873 18.349 -3.477 RESID 36 (A): H 8.543 8.543 8.490 0.053 RESID 37 (L): N 120.767 120.767 119.271 1.496 RESID 37 (L): HA 4.103 4.103 4.007 0.096 RESID 37 (L): CA 54.840 54.840 58.462 -3.623 RESID 37 (L): CB 40.182 40.182 42.150 -1.968 RESID 37 (L): H 8.351 8.351 8.235 0.116 RESID 38 (D): N 119.008 119.008 116.829 2.179 RESID 38 (D): HA 4.456 4.456 4.318 0.138 RESID 38 (D): CA 52.140 52.140 56.227 -4.087 RESID 38 (D): CB 38.899 38.899 41.214 -2.315 RESID 38 (D): H 7.557 7.557 8.057 -0.500 RESID 39 (H): N 118.142 118.142 117.652 0.490 RESID 39 (H): HA 4.625 4.625 4.618 0.007 RESID 39 (H): CA 52.146 52.146 54.676 -2.530 RESID 39 (H): CB 25.506 25.506 30.213 -4.707 RESID 39 (H): H 7.094 7.094 7.598 -0.504 RESID 40 (I): N 121.885 121.885 124.854 -2.969 RESID 40 (I): HA 3.426 3.426 3.970 -0.544 RESID 40 (I): CA 62.593 62.593 60.454 2.139 RESID 40 (I): CB 36.173 36.173 36.902 -0.729 RESID 40 (I): H 7.630 7.630 8.486 -0.856 RESID 41 (D): N 114.814 114.814 118.958 -4.144 RESID 41 (D): HA 4.186 4.186 4.778 -0.592 RESID 41 (D): CA 54.016 54.016 54.045 -0.029 RESID 41 (D): CB 36.836 36.836 41.115 -4.279 RESID 41 (D): H 8.433 8.433 8.721 -0.288 RESID 42 (I): N 113.793 113.793 113.004 0.789 RESID 42 (I): HA 4.712 4.712 4.398 0.314 RESID 42 (I): CA 58.241 58.241 60.102 -1.861 RESID 42 (I): CB 34.896 34.896 37.744 -2.848 RESID 42 (I): H 7.447 7.447 7.153 0.294 RESID 43 (E): N 120.845 120.845 122.708 -1.863 RESID 43 (E): HA 4.046 4.046 4.122 -0.076 RESID 43 (E): CA 56.768 56.768 59.561 -2.793 RESID 43 (E): CB 24.017 24.017 28.756 -4.739 RESID 43 (E): H 8.195 8.195 8.161 0.034 RESID 44 (S): N 113.781 113.781 116.398 -2.617 RESID 44 (S): HA 3.944 3.944 4.170 -0.226 RESID 44 (S): CA 59.590 59.590 61.901 -2.311 RESID 44 (S): CB 59.878 59.878 62.802 -2.924 RESID 44 (S): H 8.728 8.728 8.519 0.209 RESID 45 (K): N 121.258 121.258 120.033 1.225 RESID 45 (K): HA 4.079 4.079 4.009 0.070 RESID 45 (K): CA 56.190 56.190 58.973 -2.783 RESID 45 (K): CB 30.477 30.477 31.466 -0.989 RESID 45 (K): H 7.329 7.329 8.344 -1.015 RESID 46 (I): N 121.022 121.022 121.561 -0.539 RESID 46 (I): HA 3.363 3.363 3.823 -0.460 RESID 46 (I): CA 63.257 63.257 64.983 -1.726 RESID 46 (I): CB 36.892 36.892 37.623 -0.731 RESID 46 (I): H 7.360 7.360 7.836 -0.476 RESID 47 (I): N 118.543 118.543 119.496 -0.953 RESID 47 (I): HA 3.739 3.739 3.630 0.109 RESID 47 (I): CA 58.657 58.657 64.350 -5.692 RESID 47 (I): CB 32.128 32.128 36.296 -4.168 RESID 47 (I): H 9.378 9.378 8.301 1.077 RESID 48 (S): N 113.001 113.001 115.018 -2.017 RESID 48 (S): HA 4.016 4.016 4.194 -0.178 RESID 48 (S): CA 59.574 59.574 61.953 -2.379 RESID 48 (S): CB 60.341 60.341 63.003 -2.662 RESID 48 (S): H 7.382 7.382 8.596 -1.214 RESID 49 (L): N 120.059 120.059 123.349 -3.290 RESID 49 (L): HA 4.170 4.170 4.167 0.003 RESID 49 (L): CA 55.666 55.666 58.353 -2.687 RESID 49 (L): CB 39.750 39.750 42.092 -2.342 RESID 49 (L): H 7.477 7.477 8.311 -0.834 RESID 50 (I): N 115.429 115.429 117.501 -2.072 RESID 50 (I): HA 4.093 4.093 3.494 0.599 RESID 50 (I): CA 62.804 62.804 65.030 -2.226 RESID 50 (I): H 8.081 8.081 7.871 0.210 RESID 51 (I): N 125.106 125.106 122.227 2.879 RESID 51 (I): HA 3.455 3.455 3.590 -0.135 RESID 51 (I): CA 64.148 64.148 65.967 -1.819 RESID 51 (I): CB 35.719 35.719 37.753 -2.034 RESID 51 (I): H 8.194 8.194 8.194 -0.000 RESID 52 (D): N 119.519 119.519 119.736 -0.217 RESID 52 (D): HA 4.244 4.244 4.290 -0.046 RESID 52 (D): CA 54.984 54.984 57.977 -2.993 RESID 52 (D): CB 37.865 37.865 40.843 -2.978 RESID 52 (D): H 7.850 7.850 8.318 -0.468 RESID 53 (Y): N 118.402 118.402 120.417 -2.015 RESID 53 (Y): HA 3.892 3.892 3.995 -0.103 RESID 53 (Y): CA 59.745 59.745 61.145 -1.399 RESID 53 (Y): CB 35.864 35.864 38.389 -2.525 RESID 53 (Y): H 8.260 8.260 8.753 -0.493 RESID 54 (S): N 111.626 111.626 116.556 -4.930 RESID 54 (S): HA 4.058 4.058 3.869 0.189 RESID 54 (S): CA 58.733 58.733 61.187 -2.454 RESID 54 (S): CB 62.430 62.430 63.549 -1.119 RESID 54 (S): H 7.316 7.316 7.989 -0.673 RESID 55 (R): N 114.937 114.937 121.580 -6.643 RESID 55 (R): HA 4.172 4.172 3.558 0.614 RESID 55 (R): CA 56.273 56.273 57.912 -1.639 RESID 55 (R): CB 28.250 28.250 29.650 -1.400 RESID 55 (R): H 7.901 7.901 7.478 0.423 RESID 56 (L): N 116.307 116.307 119.302 -2.995 RESID 56 (L): HA 4.203 4.203 4.008 0.195 RESID 56 (L): CA 52.800 52.800 56.859 -4.059 RESID 56 (L): CB 40.868 40.868 42.177 -1.309 RESID 56 (L): H 7.802 7.802 7.763 0.039 RESID 57 (C): N 119.062 119.062 116.674 2.388 RESID 57 (C): HA 4.240 4.240 4.143 0.097 RESID 57 (C): CA 53.750 53.750 60.257 -6.507 RESID 57 (C): CB 22.076 22.076 26.643 -4.567 RESID 57 (C): H 7.717 7.717 7.474 0.243 RESID 58 (P): HA 4.345 4.345 4.419 -0.074 RESID 58 (P): CA 60.482 60.482 63.067 -2.585 RESID 58 (P): CB 30.160 30.160 32.374 -2.214 RESID 59 (D): N 123.671 123.671 118.194 5.477 RESID 59 (D): HA 3.917 3.917 4.174 -0.257 RESID 59 (D): CA 55.814 55.814 58.091 -2.277 RESID 59 (D): CB 36.924 36.924 39.989 -3.065 RESID 59 (D): H 8.696 8.696 8.721 -0.025 RESID 60 (S): N 110.600 110.600 117.404 -6.804 RESID 60 (S): HA 4.103 4.103 3.964 0.139 RESID 60 (S): CA 57.379 57.379 61.027 -3.648 RESID 60 (S): CB 61.562 61.562 62.781 -1.219 RESID 60 (S): H 8.119 8.119 8.224 -0.105 RESID 61 (H): N 122.391 122.391 118.962 3.429 RESID 61 (H): HA 4.633 4.633 4.115 0.518 RESID 61 (H): CA 54.714 54.714 59.076 -4.362 RESID 61 (H): CB 29.942 29.942 29.195 0.747 RESID 61 (H): H 8.123 8.123 8.540 -0.417 RESID 62 (K): N 121.665 121.665 119.684 1.981 RESID 62 (K): HA 3.695 3.695 3.299 0.396 RESID 62 (K): CA 55.760 55.760 58.954 -3.194 RESID 62 (K): CB 30.296 30.296 31.620 -1.325 RESID 62 (K): H 7.512 7.512 6.948 0.564 RESID 63 (L): N 117.792 117.792 119.787 -1.995 RESID 63 (L): HA 3.458 3.458 3.663 -0.205 RESID 63 (L): CA 56.625 56.625 57.260 -0.635 RESID 63 (L): CB 38.049 38.049 41.102 -3.053 RESID 63 (L): H 8.136 8.136 7.118 1.018 RESID 64 (G): N 105.340 105.340 105.804 -0.464 RESID 64 (G): CA 45.547 45.547 47.526 -1.979 RESID 64 (G): H 8.616 8.616 8.182 0.434 RESID 65 (S): N 117.745 117.745 117.795 -0.050 RESID 65 (S): HA 4.265 4.265 4.184 0.081 RESID 65 (S): CA 58.998 58.998 61.432 -2.434 RESID 65 (S): CB 67.350 67.350 63.050 4.300 RESID 65 (S): H 7.894 7.894 7.893 0.001 RESID 66 (L): N 124.161 124.161 121.576 2.585 RESID 66 (L): HA 4.301 4.301 3.959 0.342 RESID 66 (L): CA 54.055 54.055 58.608 -4.553 RESID 66 (L): CB 38.107 38.107 41.797 -3.690 RESID 66 (L): H 7.407 7.407 7.560 -0.153 RESID 67 (Y): N 121.466 121.466 117.005 4.461 RESID 67 (Y): HA 4.544 4.544 4.306 0.238 RESID 67 (Y): CA 53.439 53.439 60.200 -6.761 RESID 67 (Y): CB 34.181 34.181 37.423 -3.243 RESID 67 (Y): H 8.001 8.001 7.646 0.354 RESID 68 (I): N 121.357 121.357 120.674 0.683 RESID 68 (I): HA 3.235 3.235 3.677 -0.442 RESID 68 (I): CA 64.382 64.382 65.731 -1.349 RESID 68 (I): CB 36.080 36.080 37.956 -1.876 RESID 68 (I): H 7.811 7.811 8.121 -0.310 RESID 69 (I): N 117.955 117.955 119.520 -1.565 RESID 69 (I): HA 3.349 3.349 3.548 -0.199 RESID 69 (I): CA 63.413 63.413 65.960 -2.547 RESID 69 (I): CB 35.919 35.919 37.606 -1.687 RESID 69 (I): H 6.886 6.886 8.504 -1.618 RESID 70 (D): N 118.932 118.932 119.958 -1.026 RESID 70 (D): HA 4.396 4.396 4.067 0.329 RESID 70 (D): CA 56.035 56.035 57.851 -1.816 RESID 70 (D): CB 41.589 41.589 41.132 0.457 RESID 70 (D): H 9.100 9.100 8.344 0.756 RESID 71 (S): N 110.354 110.354 116.320 -5.966 RESID 71 (S): HA 4.104 4.104 4.097 0.007 RESID 71 (S): CA 58.746 58.746 62.071 -3.325 RESID 71 (S): CB 61.136 61.136 62.885 -1.749 RESID 71 (S): H 7.938 7.938 8.068 -0.130 RESID 72 (I): N 117.565 117.565 122.494 -4.929 RESID 72 (I): HA 3.265 3.265 3.540 -0.275 RESID 72 (I): CA 63.649 63.649 64.573 -0.924 RESID 72 (I): CB 35.764 35.764 37.155 -1.391 RESID 72 (I): H 7.912 7.912 7.848 0.064 RESID 73 (G): N 107.350 107.350 107.475 -0.125 RESID 73 (G): CA 44.747 44.747 46.863 -2.116 RESID 73 (G): H 8.847 8.847 8.369 0.478 RESID 74 (R): N 118.068 118.068 122.690 -4.622 RESID 74 (R): HA 3.950 3.950 3.772 0.178 RESID 74 (R): CA 59.172 59.172 59.407 -0.235 RESID 74 (R): CB 27.672 27.672 30.030 -2.358 RESID 74 (R): H 8.705 8.705 8.059 0.646 RESID 75 (A): N 123.817 123.817 122.067 1.750 RESID 75 (A): HA 4.216 4.216 3.991 0.225 RESID 75 (A): CA 52.862 52.862 55.239 -2.377 RESID 75 (A): CB 15.401 15.401 18.439 -3.038 RESID 75 (A): H 7.673 7.673 7.931 -0.258 RESID 76 (Y): N 119.918 119.918 119.591 0.327 RESID 76 (Y): HA 4.537 4.537 4.222 0.315 RESID 76 (Y): CA 55.093 55.093 59.810 -4.718 RESID 76 (Y): CB 33.803 33.803 37.399 -3.596 RESID 76 (Y): H 8.659 8.659 8.532 0.127 RESID 77 (L): N 123.387 123.387 120.064 3.323 RESID 77 (L): HA 3.814 3.814 3.835 -0.021 RESID 77 (L): CA 55.175 55.175 57.906 -2.731 RESID 77 (L): CB 39.874 39.874 40.763 -0.888 RESID 77 (L): H 8.756 8.756 8.593 0.163 RESID 78 (D): N 120.181 120.181 118.531 1.650 RESID 78 (D): HA 4.295 4.295 4.231 0.064 RESID 78 (D): CA 54.803 54.803 57.772 -2.969 RESID 78 (D): CB 37.823 37.823 40.685 -2.862 RESID 78 (D): H 7.891 7.891 8.153 -0.262 RESID 79 (E): N 120.503 120.503 119.125 1.378 RESID 79 (E): HA 4.018 4.018 4.041 -0.023 RESID 79 (E): CA 56.474 56.474 59.098 -2.624 RESID 79 (E): CB 27.204 27.204 29.298 -2.094 RESID 79 (E): H 7.502 7.502 8.459 -0.957 RESID 80 (T): N 111.013 111.013 115.085 -4.072 RESID 80 (T): HA 4.151 4.151 3.911 0.240 RESID 80 (T): CA 61.984 61.984 65.691 -3.707 RESID 80 (T): CB 67.420 67.420 68.882 -1.462 RESID 80 (T): H 7.883 7.883 8.020 -0.137 RESID 81 (R): N 120.172 120.172 120.838 -0.666 RESID 81 (R): HA 4.079 4.079 4.051 0.028 RESID 81 (R): CA 55.137 55.137 58.434 -3.297 RESID 81 (R): H 7.471 7.471 8.303 -0.832 RESID 82 (S): N 113.571 113.571 112.680 0.891 RESID 82 (S): HA 4.329 4.329 4.255 0.074 RESID 82 (S): CA 56.193 56.193 60.956 -4.763 RESID 82 (S): CB 72.312 72.312 63.324 8.988 RESID 82 (S): H 7.744 7.744 7.970 -0.226 RESID 83 (N): N 119.990 119.990 117.437 2.553 RESID 83 (N): HA 4.742 4.742 4.919 -0.177 RESID 83 (N): CA 50.163 50.163 53.214 -3.051 RESID 83 (N): H 7.792 7.792 7.717 0.075 RESID 84 (S): N 116.799 116.799 113.148 3.651 RESID 84 (S): HA 4.291 4.291 4.493 -0.202 RESID 84 (S): CA 56.325 56.325 58.483 -2.158 RESID 84 (S): H 8.352 8.352 8.239 0.113 RESID 85 (N): N 120.087 120.087 123.018 -2.931 RESID 85 (N): HA 4.667 4.667 5.135 -0.468 RESID 85 (N): CA 50.808 50.808 52.337 -1.529 RESID 85 (N): H 8.362 8.362 8.410 -0.048 RESID 86 (S): N 116.068 116.068 112.814 3.254 RESID 86 (S): HA 4.362 4.362 4.570 -0.208 RESID 86 (S): CA 55.853 55.853 57.955 -2.102 RESID 86 (S): H 8.102 8.102 8.309 -0.207 RESID 87 (S): N 117.615 117.615 117.104 0.511 RESID 87 (S): HA 4.302 4.302 5.070 -0.768 RESID 87 (S): CA 55.608 55.608 57.314 -1.706 RESID 87 (S): H 8.269 8.269 8.182 0.087 RESID 88 (S): N 122.455 122.455 116.305 6.150 RESID 88 (S): CA 53.710 53.710 59.228 -5.518 RESID 88 (S): H 8.377 8.377 8.696 -0.319 RESID 89 (N): N 115.430 115.430 119.667 -4.237 RESID 89 (N): CA 58.900 58.900 52.384 6.516 RESID 89 (N): H 8.141 8.141 8.199 -0.058 RESID 90 (K): N 128.071 128.071 120.252 7.819 RESID 90 (K): CA 55.381 55.381 53.227 2.154 RESID 90 (K): H 7.961 7.961 8.427 -0.466 RESID 91 (P): HA 3.405 3.405 4.341 -0.936 RESID 91 (P): CA 60.621 60.621 62.795 -2.175 RESID 91 (P): CB 28.693 28.693 32.036 -3.343 RESID 92 (G): N 112.403 112.403 109.801 2.602 RESID 92 (G): CA 43.305 43.305 46.174 -2.869 RESID 92 (G): H 10.139 10.139 8.997 1.142 RESID 93 (T): N 106.254 106.254 111.509 -5.255 RESID 93 (T): HA 4.527 4.527 5.237 -0.710 RESID 93 (T): CA 56.663 56.663 59.439 -2.776 RESID 93 (T): CB 70.927 70.927 71.578 -0.651 RESID 93 (T): H 7.180 7.180 7.446 -0.266 RESID 94 (C): N 121.465 121.465 120.435 1.030 RESID 94 (C): HA 3.450 3.450 3.875 -0.425 RESID 94 (C): CA 60.867 60.867 61.505 -0.638 RESID 94 (C): CB 25.246 25.246 26.297 -1.051 RESID 94 (C): H 8.777 8.777 8.679 0.098 RESID 95 (A): N 119.619 119.619 122.664 -3.045 RESID 95 (A): HA 3.842 3.842 3.835 0.007 RESID 95 (A): CA 52.745 52.745 55.715 -2.970 RESID 95 (A): CB 15.704 15.704 17.862 -2.158 RESID 95 (A): H 8.392 8.392 8.392 -0.000 RESID 96 (H): N 118.081 118.081 119.224 -1.143 RESID 96 (H): HA 4.206 4.206 4.186 0.020 RESID 96 (H): CA 57.691 57.691 59.296 -1.605 RESID 96 (H): CB 27.084 27.084 29.703 -2.619 RESID 96 (H): H 7.631 7.631 8.455 -0.824 RESID 97 (A): N 123.652 123.652 122.864 0.788 RESID 97 (A): HA 3.941 3.941 4.223 -0.282 RESID 97 (A): CA 53.158 53.158 55.423 -2.265 RESID 97 (A): CB 17.664 17.664 18.561 -0.897 RESID 97 (A): H 7.347 7.347 7.766 -0.419 RESID 98 (I): N 115.278 115.278 118.647 -3.369 RESID 98 (I): HA 3.524 3.524 3.690 -0.166 RESID 98 (I): CA 62.983 62.983 66.063 -3.080 RESID 98 (I): CB 35.667 35.667 37.512 -1.845 RESID 98 (I): H 7.916 7.916 8.665 -0.749 RESID 99 (N): N 120.684 120.684 118.621 2.063 RESID 99 (N): HA 4.404 4.404 4.290 0.114 RESID 99 (N): CA 54.139 54.139 56.709 -2.570 RESID 99 (N): CB 36.245 36.245 38.353 -2.108 RESID 99 (N): H 7.978 7.978 8.019 -0.041 RESID 100 (T): N 117.791 117.791 116.874 0.917 RESID 100 (T): HA 3.630 3.630 3.843 -0.213 RESID 100 (T): CA 63.899 63.899 66.085 -2.186 RESID 100 (T): CB 66.038 66.038 68.562 -2.524 RESID 100 (T): H 8.295 8.295 8.108 0.187 RESID 101 (L): HA 3.718 3.718 3.846 -0.128 RESID 101 (L): CA 54.425 54.425 58.008 -3.583 RESID 101 (L): CB 41.188 41.188 41.662 -0.474 RESID 101 (L): H 7.825 7.825 8.510 -0.685 RESID 102 (G): N 105.767 105.767 103.163 2.604 RESID 102 (G): CA 45.341 45.341 46.206 -0.865 RESID 102 (G): H 8.591 8.591 7.952 0.639 RESID 103 (E): N 116.366 116.366 119.541 -3.175 RESID 103 (E): HA 4.067 4.067 4.298 -0.231 RESID 103 (E): CA 55.446 55.446 57.550 -2.104 RESID 103 (E): CB 27.377 27.377 30.203 -2.826 RESID 103 (E): H 7.471 7.471 7.826 -0.355 RESID 104 (V): N 108.377 108.377 113.360 -4.983 RESID 104 (V): HA 4.756 4.756 4.389 0.367 RESID 104 (V): CA 57.855 57.855 62.877 -5.022 RESID 104 (V): CB 30.878 30.878 33.560 -2.683 RESID 104 (V): H 7.016 7.016 7.663 -0.647 RESID 105 (I): N 123.784 123.784 122.687 1.097 RESID 105 (I): HA 3.754 3.754 3.626 0.128 RESID 105 (I): CA 58.400 58.400 64.571 -6.171 RESID 105 (I): CB 35.411 35.411 37.959 -2.548 RESID 105 (I): H 7.197 7.197 8.564 -1.367 RESID 106 (Q): N 121.117 121.117 118.572 2.545 RESID 106 (Q): HA 3.655 3.655 3.889 -0.234 RESID 106 (Q): CA 58.334 58.334 59.294 -0.960 RESID 106 (Q): CB 26.892 26.892 27.304 -0.412 RESID 106 (Q): H 8.549 8.549 8.628 -0.079 RESID 107 (E): N 122.716 122.716 121.548 1.168 RESID 107 (E): HA 3.837 3.837 4.103 -0.266 RESID 107 (E): CA 56.588 56.588 58.627 -2.039 RESID 107 (E): CB 26.534 26.534 28.910 -2.377 RESID 107 (E): H 7.762 7.762 8.024 -0.262 RESID 108 (L): N 116.615 116.615 121.304 -4.689 RESID 108 (L): HA 3.979 3.979 3.980 -0.001 RESID 108 (L): CA 54.794 54.794 57.919 -3.125 RESID 108 (L): CB 38.497 38.497 41.682 -3.185 RESID 108 (L): H 8.016 8.016 7.556 0.460 RESID 109 (L): N 118.708 118.708 118.967 -0.259 RESID 109 (L): HA 3.840 3.840 3.833 0.007 RESID 109 (L): CA 55.726 55.726 58.963 -3.237 RESID 109 (L): CB 41.322 41.322 41.735 -0.413 RESID 109 (L): H 8.801 8.801 8.498 0.303 RESID 110 (S): N 114.083 114.083 114.753 -0.670 RESID 110 (S): HA 3.848 3.848 3.907 -0.059 RESID 110 (S): CA 60.127 60.127 61.610 -1.483 RESID 110 (S): CB 60.300 60.300 62.469 -2.169 RESID 110 (S): H 8.161 8.161 8.373 -0.212 RESID 111 (D): N 120.151 120.151 123.029 -2.878 RESID 111 (D): HA 4.342 4.342 4.220 0.122 RESID 111 (D): CA 54.767 54.767 57.397 -2.630 RESID 111 (D): CB 39.744 39.744 40.373 -0.629 RESID 111 (D): H 7.614 7.614 7.967 -0.353 RESID 112 (A): N 116.927 116.927 122.579 -5.652 RESID 112 (A): HA 3.589 3.589 3.884 -0.295 RESID 112 (A): CA 52.723 52.723 55.314 -2.591 RESID 112 (A): CB 17.647 17.647 18.495 -0.848 RESID 112 (A): H 7.662 7.662 7.949 -0.287 RESID 113 (I): N 119.039 119.039 117.811 1.228 RESID 113 (I): HA 3.227 3.227 3.544 -0.317 RESID 113 (I): CA 63.680 63.680 64.665 -0.985 RESID 113 (I): CB 36.159 36.159 37.704 -1.545 RESID 113 (I): H 8.681 8.681 8.191 0.490 RESID 114 (A): N 120.055 120.055 120.980 -0.925 RESID 114 (A): HA 3.907 3.907 3.927 -0.020 RESID 114 (A): CA 52.588 52.588 54.285 -1.697 RESID 114 (A): CB 16.131 16.131 18.808 -2.676 RESID 114 (A): H 7.716 7.716 7.892 -0.176 RESID 115 (K): N 113.845 113.845 118.418 -4.573 RESID 115 (K): HA 4.083 4.083 4.033 0.050 RESID 115 (K): CA 53.955 53.955 57.464 -3.509 RESID 115 (K): CB 31.633 31.633 32.330 -0.696 RESID 115 (K): H 7.248 7.248 8.019 -0.771 RESID 116 (S): N 115.794 115.794 114.468 1.326 RESID 116 (S): HA 4.503 4.503 4.325 0.178 RESID 116 (S): CA 57.848 57.848 59.814 -1.966 RESID 116 (S): CB 63.380 63.380 64.033 -0.653 RESID 116 (S): H 7.124 7.124 8.005 -0.881 RESID 117 (N): N 119.747 119.747 121.613 -1.866 RESID 117 (N): HA 4.522 4.522 4.800 -0.278 RESID 117 (N): CA 49.342 49.342 52.330 -2.988 RESID 117 (N): CB 35.282 35.282 39.376 -4.094 RESID 117 (N): H 8.457 8.457 8.025 0.432 RESID 118 (Q): N 117.591 117.591 118.264 -0.673 RESID 118 (Q): HA 3.777 3.777 3.930 -0.153 RESID 118 (Q): CA 57.184 57.184 59.787 -2.603 RESID 118 (Q): CB 31.541 31.541 28.537 3.004 RESID 118 (Q): H 8.418 8.418 8.623 -0.205 RESID 119 (D): N 119.281 119.281 119.175 0.106 RESID 119 (D): HA 4.290 4.290 4.438 -0.148 RESID 119 (D): CA 54.593 54.593 58.347 -3.755 RESID 119 (D): CB 38.903 38.903 40.355 -1.452 RESID 119 (D): H 7.973 7.973 8.640 -0.667 RESID 120 (H): N 118.871 118.871 118.283 0.588 RESID 120 (H): HA 4.340 4.340 4.119 0.221 RESID 120 (H): CA 55.758 55.758 58.642 -2.884 RESID 120 (H): CB 27.728 27.728 29.590 -1.862 RESID 120 (H): H 8.702 8.702 8.083 0.619 RESID 121 (K): N 120.739 120.739 119.033 1.706 RESID 121 (K): HA 3.768 3.768 3.862 -0.094 RESID 121 (K): CA 59.685 59.685 59.658 0.027 RESID 121 (K): CB 30.924 30.924 31.416 -0.492 RESID 121 (K): H 8.990 8.990 8.684 0.306 RESID 122 (E): N 117.889 117.889 119.604 -1.715 RESID 122 (E): HA 4.062 4.062 4.010 0.052 RESID 122 (E): CA 56.105 56.105 59.520 -3.415 RESID 122 (E): CB 26.691 26.691 29.226 -2.535 RESID 122 (E): H 7.615 7.615 7.985 -0.370 RESID 123 (K): N 119.139 119.139 119.163 -0.024 RESID 123 (K): HA 3.959 3.959 4.101 -0.142 RESID 123 (K): CA 56.602 56.602 58.922 -2.320 RESID 123 (K): CB 30.223 30.223 32.118 -1.895 RESID 123 (K): H 7.550 7.550 7.603 -0.053 RESID 124 (I): N 123.103 123.103 119.819 3.284 RESID 124 (I): HA 3.226 3.226 3.445 -0.219 RESID 124 (I): CA 63.684 63.684 65.611 -1.927 RESID 124 (I): CB 34.743 34.743 37.472 -2.729 RESID 124 (I): H 8.356 8.356 7.898 0.458 RESID 125 (R): N 122.162 122.162 119.834 2.328 RESID 125 (R): HA 3.106 3.106 3.844 -0.738 RESID 125 (R): CA 58.024 58.024 59.408 -1.384 RESID 125 (R): CB 31.971 31.971 29.988 1.984 RESID 125 (R): H 7.988 7.988 7.990 -0.002 RESID 126 (M): N 115.215 115.215 119.010 -3.795 RESID 126 (M): HA 3.973 3.973 4.107 -0.134 RESID 126 (M): CA 55.896 55.896 58.949 -3.053 RESID 126 (M): CB 29.856 29.856 32.407 -2.551 RESID 126 (M): H 7.455 7.455 7.770 -0.315 RESID 127 (L): N 122.351 122.351 120.494 1.857 RESID 127 (L): HA 3.552 3.552 3.847 -0.295 RESID 127 (L): CA 54.788 54.788 57.696 -2.908 RESID 127 (L): CB 39.278 39.278 41.167 -1.889 RESID 127 (L): H 7.479 7.479 7.772 -0.293 RESID 128 (L): HA 3.883 3.883 3.346 0.537 RESID 128 (L): CA 55.347 55.347 58.116 -2.769 RESID 128 (L): CB 38.809 38.809 41.221 -2.413 RESID 128 (L): H 7.841 7.841 8.033 -0.192 RESID 129 (D): N 116.915 116.915 119.088 -2.173 RESID 129 (D): HA 4.387 4.387 4.349 0.038 RESID 129 (D): CA 52.599 52.599 57.862 -5.263 RESID 129 (D): CB 37.866 37.866 40.789 -2.923 RESID 129 (D): H 7.034 7.034 7.778 -0.744 RESID 130 (I): N 124.155 124.155 120.111 4.044 RESID 130 (I): HA 3.643 3.643 3.670 -0.027 RESID 130 (I): CA 63.376 63.376 65.197 -1.821 RESID 130 (I): CB 34.784 34.784 37.873 -3.090 RESID 130 (I): H 7.671 7.671 7.646 0.025 RESID 131 (W): N 125.421 125.421 120.065 5.356 RESID 131 (W): H 8.831 8.831 7.939 0.892 RESID 142 (L): HA 7.439 7.439 4.829 2.610 RESID 143 (N): HA 4.483 4.483 4.226 0.257 RESID 143 (N): CA 51.737 51.737 56.441 -4.704 RESID 144 (A): N 121.013 121.013 122.872 -1.859 RESID 144 (A): HA 4.104 4.104 3.859 0.245 RESID 144 (A): CA 52.678 52.678 54.984 -2.306 RESID 144 (A): CB 15.376 15.376 18.540 -3.164 RESID 144 (A): H 8.212 8.212 8.124 0.088 RESID 145 (I): N 117.646 117.646 115.516 2.130 RESID 145 (I): HA 3.828 3.828 3.596 0.232 RESID 145 (I): CA 58.344 58.344 62.956 -4.612 RESID 145 (I): CB 37.142 37.142 36.633 0.509 RESID 145 (I): H 7.183 7.183 7.747 -0.564 RESID 146 (R): N 121.150 121.150 120.748 0.402 RESID 146 (R): HA 3.902 3.902 3.318 0.584 RESID 146 (R): CA 58.465 58.465 58.453 0.012 RESID 146 (R): CB 27.783 27.783 29.911 -2.128 RESID 146 (R): H 8.477 8.477 7.742 0.735 RESID 147 (S): N 111.836 111.836 115.993 -4.157 RESID 147 (S): HA 4.162 4.162 4.276 -0.114 RESID 147 (S): CA 58.642 58.642 57.880 0.762 RESID 147 (S): CB 60.972 60.972 62.423 -1.451 RESID 147 (S): H 8.187 8.187 7.381 0.806 RESID 148 (K): N 118.675 118.675 126.315 -7.640 RESID 148 (K): HA 4.138 4.138 3.808 0.330 RESID 148 (K): CA 56.017 56.017 59.003 -2.986 RESID 148 (K): CB 31.780 31.780 31.271 0.509 RESID 148 (K): H 7.837 7.837 8.374 -0.537 RESID 149 (C): N 113.256 113.256 117.733 -4.477 RESID 149 (C): HA 4.592 4.592 4.114 0.478 RESID 149 (C): CA 52.012 52.012 61.944 -9.932 RESID 149 (C): H 8.267 8.267 8.106 0.161 RESID 150 (F): N 116.623 116.623 120.897 -4.274 RESID 150 (F): HA 4.944 4.944 4.028 0.916 RESID 150 (F): CA 54.409 54.409 60.921 -6.512 RESID 150 (F): CB 37.053 37.053 37.365 -0.312 RESID 150 (F): H 7.373 7.373 8.741 -1.368 RESID 151 (A): N 122.583 122.583 120.835 1.748 RESID 151 (A): HA 4.179 4.179 3.807 0.372 RESID 151 (A): CA 50.641 50.641 55.128 -4.487 RESID 151 (A): CB 15.939 15.939 18.426 -2.487 RESID 151 (A): H 7.710 7.710 8.586 -0.876 RESID 152 (M): N 118.250 118.250 116.981 1.269 RESID 152 (M): HA 4.262 4.262 3.945 0.317 RESID 152 (M): CA 53.482 53.482 58.818 -5.336 RESID 152 (M): CB 30.488 30.488 31.371 -0.883 RESID 152 (M): H 8.086 8.086 7.973 0.113 RESID 153 (D): N 121.780 121.780 119.580 2.200 RESID 153 (D): HA 4.478 4.478 4.309 0.169 RESID 153 (D): CA 51.626 51.626 56.693 -5.067 RESID 153 (D): CB 38.460 38.460 41.127 -2.667 RESID 153 (D): H 8.299 8.299 7.969 0.330 RESID 154 (L): N 122.337 122.337 119.644 2.693 RESID 154 (L): HA 4.108 4.108 3.957 0.151 RESID 154 (L): CA 52.853 52.853 57.705 -4.852 RESID 154 (L): CB 39.716 39.716 41.757 -2.041 RESID 154 (L): H 8.072 8.072 8.093 -0.021 RESID 155 (E): N 119.995 119.995 118.042 1.953 RESID 155 (E): HA 3.995 3.995 4.063 -0.068 RESID 155 (E): CA 54.299 54.299 58.934 -4.635 RESID 155 (E): CB 27.634 27.634 29.919 -2.285 RESID 155 (E): H 8.151 8.151 7.453 0.698 RESID 156 (H): N 118.980 118.980 116.381 2.599 RESID 156 (H): HA 4.220 4.220 4.428 -0.208 RESID 156 (H): CA 53.443 53.443 56.481 -3.038 RESID 156 (H): H 8.007 8.007 7.604 0.403 RESID 157 (H): N 121.956 121.956 116.491 5.465 RESID 157 (H): HA 4.411 4.411 4.659 -0.248 RESID 157 (H): CA 53.252 53.252 54.720 -1.468 RESID 157 (H): H 8.580 8.580 8.034 0.546 RESID 158 (H): N 125.474 125.474 118.129 7.345 RESID 158 (H): CA 54.628 54.628 56.102 -1.474 RESID 158 (H): H 7.906 7.906 8.662 -0.756 N HA C CA CB H RESID 5 (D): -2.108 0.074 ----- -2.496 -2.493 -0.547 RESID 6 (D): 2.393 -0.519 ----- -0.110 -4.053 0.335 RESID 7 (F): 2.374 -0.201 ----- -1.937 -2.897 -0.446 RESID 8 (Q): -3.166 -0.063 ----- -3.824 -3.242 -0.210 RESID 9 (N): -0.290 -0.023 ----- -2.820 -2.259 -0.017 RESID 10 (F): 3.799 -0.293 ----- -1.861 -3.169 0.033 RESID 11 (V): 0.021 -0.114 ----- -2.215 -1.149 -0.368 RESID 12 (A): -1.903 0.081 ----- -3.252 -2.268 -0.408 RESID 13 (T): 0.523 -0.247 ----- -2.298 -3.235 -0.078 RESID 14 (L): 4.463 -0.054 ----- -2.444 -2.367 0.437 RESID 15 (E): -2.666 0.014 ----- -3.486 -2.087 -0.053 RESID 16 (S): 0.113 0.043 ----- -2.443 -2.897 -0.349 RESID 17 (F): 2.218 -0.341 ----- -1.467 -2.187 0.196 RESID 18 (K): -1.385 -0.220 ----- -2.459 -2.367 -0.142 RESID 19 (D): -3.110 0.036 ----- -3.768 -2.730 -0.447 RESID 20 (L): 0.225 0.050 ----- -3.605 ----- -0.344 RESID 21 (K): 5.241 -0.431 ----- 1.446 1.461 0.657 RESID 22 (S): -3.873 0.140 ----- -3.378 0.098 0.566 RESID 23 (G): -3.142 ----- ----- -0.996 ----- -1.973 RESID 24 (I): -0.105 -0.026 ----- -1.896 2.881 -0.319 RESID 25 (S): -0.398 0.561 ----- -5.208 -2.337 -2.000 RESID 26 (G): 6.203 ----- ----- -1.946 ----- -0.319 RESID 27 (S): 3.837 0.236 ----- -2.601 -0.712 1.627 RESID 28 (R): 2.776 -0.086 ----- -2.046 -1.194 0.616 RESID 29 (I): 0.411 -0.210 ----- -0.976 -1.667 0.817 RESID 30 (K): 3.853 0.091 ----- -2.562 -2.790 0.134 RESID 31 (K): 0.826 -0.059 ----- -1.633 -1.913 -0.431 RESID 32 (L): -1.264 -0.150 ----- -3.429 -1.784 0.047 RESID 33 (T): 1.325 -0.280 ----- -2.938 -2.396 -0.579 RESID 34 (T): 1.511 -0.201 ----- -1.846 -2.115 0.651 RESID 35 (Y): -2.648 0.060 ----- -1.828 -2.163 -0.590 RESID 36 (A): -0.532 -0.094 ----- -1.917 -3.477 0.053 RESID 37 (L): 1.496 0.096 ----- -3.623 -1.968 0.116 RESID 38 (D): 2.179 0.138 ----- -4.087 -2.315 -0.500 RESID 39 (H): 0.490 0.007 ----- -2.530 -4.707 -0.504 RESID 40 (I): -2.969 -0.544 ----- 2.139 -0.729 -0.856 RESID 41 (D): -4.144 -0.592 ----- -0.029 -4.279 -0.288 RESID 42 (I): 0.789 0.314 ----- -1.861 -2.848 0.294 RESID 43 (E): -1.863 -0.076 ----- -2.793 -4.739 0.034 RESID 44 (S): -2.617 -0.226 ----- -2.311 -2.924 0.209 RESID 45 (K): 1.225 0.070 ----- -2.783 -0.989 -1.015 RESID 46 (I): -0.539 -0.460 ----- -1.726 -0.731 -0.476 RESID 47 (I): -0.953 0.109 ----- -5.692 -4.168 1.077 RESID 48 (S): -2.017 -0.178 ----- -2.379 -2.662 -1.214 RESID 49 (L): -3.290 0.003 ----- -2.687 -2.342 -0.834 RESID 50 (I): -2.072 0.599 ----- -2.226 ----- 0.210 RESID 51 (I): 2.879 -0.135 ----- -1.819 -2.034 -0.000 RESID 52 (D): -0.217 -0.046 ----- -2.993 -2.978 -0.468 RESID 53 (Y): -2.015 -0.103 ----- -1.399 -2.525 -0.493 RESID 54 (S): -4.930 0.189 ----- -2.454 -1.119 -0.673 RESID 55 (R): -6.643 0.614 ----- -1.639 -1.400 0.423 RESID 56 (L): -2.995 0.195 ----- -4.059 -1.309 0.039 RESID 57 (C): 2.388 0.097 ----- -6.507 -4.567 0.243 RESID 58 (P): ----- -0.074 ----- -2.585 -2.214 ----- RESID 59 (D): 5.477 -0.257 ----- -2.277 -3.065 -0.025 RESID 60 (S): -6.804 0.139 ----- -3.648 -1.219 -0.105 RESID 61 (H): 3.429 0.518 ----- -4.362 0.747 -0.417 RESID 62 (K): 1.981 0.396 ----- -3.194 -1.325 0.564 RESID 63 (L): -1.995 -0.205 ----- -0.635 -3.053 1.018 RESID 64 (G): -0.464 ----- ----- -1.979 ----- 0.434 RESID 65 (S): -0.050 0.081 ----- -2.434 4.300 0.001 RESID 66 (L): 2.585 0.342 ----- -4.553 -3.690 -0.153 RESID 67 (Y): 4.461 0.238 ----- -6.761 -3.243 0.354 RESID 68 (I): 0.683 -0.442 ----- -1.349 -1.876 -0.310 RESID 69 (I): -1.565 -0.199 ----- -2.547 -1.687 -1.618 RESID 70 (D): -1.026 0.329 ----- -1.816 0.457 0.756 RESID 71 (S): -5.966 0.007 ----- -3.325 -1.749 -0.130 RESID 72 (I): -4.929 -0.275 ----- -0.924 -1.391 0.064 RESID 73 (G): -0.125 ----- ----- -2.116 ----- 0.478 RESID 74 (R): -4.622 0.178 ----- -0.235 -2.358 0.646 RESID 75 (A): 1.750 0.225 ----- -2.377 -3.038 -0.258 RESID 76 (Y): 0.327 0.315 ----- -4.718 -3.596 0.127 RESID 77 (L): 3.323 -0.021 ----- -2.731 -0.888 0.163 RESID 78 (D): 1.650 0.064 ----- -2.969 -2.862 -0.262 RESID 79 (E): 1.378 -0.023 ----- -2.624 -2.094 -0.957 RESID 80 (T): -4.072 0.240 ----- -3.707 -1.462 -0.137 RESID 81 (R): -0.666 0.028 ----- -3.297 ----- -0.832 RESID 82 (S): 0.891 0.074 ----- -4.763 8.988 -0.226 RESID 83 (N): 2.553 -0.177 ----- -3.051 ----- 0.075 RESID 84 (S): 3.651 -0.202 ----- -2.158 ----- 0.113 RESID 85 (N): -2.931 -0.468 ----- -1.529 ----- -0.048 RESID 86 (S): 3.254 -0.208 ----- -2.102 ----- -0.207 RESID 87 (S): 0.511 -0.768 ----- -1.706 ----- 0.087 RESID 88 (S): 6.150 ----- ----- -5.518 ----- -0.319 RESID 89 (N): -4.237 ----- ----- 6.516 ----- -0.058 RESID 90 (K): 7.819 ----- ----- 2.154 ----- -0.466 RESID 91 (P): ----- -0.936 ----- -2.175 -3.343 ----- RESID 92 (G): 2.602 ----- ----- -2.869 ----- 1.142 RESID 93 (T): -5.255 -0.710 ----- -2.776 -0.651 -0.266 RESID 94 (C): 1.030 -0.425 ----- -0.638 -1.051 0.098 RESID 95 (A): -3.045 0.007 ----- -2.970 -2.158 -0.000 RESID 96 (H): -1.143 0.020 ----- -1.605 -2.619 -0.824 RESID 97 (A): 0.788 -0.282 ----- -2.265 -0.897 -0.419 RESID 98 (I): -3.369 -0.166 ----- -3.080 -1.845 -0.749 RESID 99 (N): 2.063 0.114 ----- -2.570 -2.108 -0.041 RESID 100 (T): 0.917 -0.213 ----- -2.186 -2.524 0.187 RESID 101 (L): ----- -0.128 ----- -3.583 -0.474 -0.685 RESID 102 (G): 2.604 ----- ----- -0.865 ----- 0.639 RESID 103 (E): -3.175 -0.231 ----- -2.104 -2.826 -0.355 RESID 104 (V): -4.983 0.367 ----- -5.022 -2.683 -0.647 RESID 105 (I): 1.097 0.128 ----- -6.171 -2.548 -1.367 RESID 106 (Q): 2.545 -0.234 ----- -0.960 -0.412 -0.079 RESID 107 (E): 1.168 -0.266 ----- -2.039 -2.377 -0.262 RESID 108 (L): -4.689 -0.001 ----- -3.125 -3.185 0.460 RESID 109 (L): -0.259 0.007 ----- -3.237 -0.413 0.303 RESID 110 (S): -0.670 -0.059 ----- -1.483 -2.169 -0.212 RESID 111 (D): -2.878 0.122 ----- -2.630 -0.629 -0.353 RESID 112 (A): -5.652 -0.295 ----- -2.591 -0.848 -0.287 RESID 113 (I): 1.228 -0.317 ----- -0.985 -1.545 0.490 RESID 114 (A): -0.925 -0.020 ----- -1.697 -2.676 -0.176 RESID 115 (K): -4.573 0.050 ----- -3.509 -0.696 -0.771 RESID 116 (S): 1.326 0.178 ----- -1.966 -0.653 -0.881 RESID 117 (N): -1.866 -0.278 ----- -2.988 -4.094 0.432 RESID 118 (Q): -0.673 -0.153 ----- -2.603 3.004 -0.205 RESID 119 (D): 0.106 -0.148 ----- -3.755 -1.452 -0.667 RESID 120 (H): 0.588 0.221 ----- -2.884 -1.862 0.619 RESID 121 (K): 1.706 -0.094 ----- 0.027 -0.492 0.306 RESID 122 (E): -1.715 0.052 ----- -3.415 -2.535 -0.370 RESID 123 (K): -0.024 -0.142 ----- -2.320 -1.895 -0.053 RESID 124 (I): 3.284 -0.219 ----- -1.927 -2.729 0.458 RESID 125 (R): 2.328 -0.738 ----- -1.384 1.984 -0.002 RESID 126 (M): -3.795 -0.134 ----- -3.053 -2.551 -0.315 RESID 127 (L): 1.857 -0.295 ----- -2.908 -1.889 -0.293 RESID 128 (L): ----- 0.537 ----- -2.769 -2.413 -0.192 RESID 129 (D): -2.173 0.038 ----- -5.263 -2.923 -0.744 RESID 130 (I): 4.044 -0.027 ----- -1.821 -3.090 0.025 RESID 131 (W): 5.356 ----- ----- ----- ----- 0.892 RESID 142 (L): ----- 2.610 ----- ----- ----- ----- RESID 143 (N): ----- 0.257 ----- -4.704 ----- ----- RESID 144 (A): -1.859 0.245 ----- -2.306 -3.164 0.088 RESID 145 (I): 2.130 0.232 ----- -4.612 0.509 -0.564 RESID 146 (R): 0.402 0.584 ----- 0.012 -2.128 0.735 RESID 147 (S): -4.157 -0.114 ----- 0.762 -1.451 0.806 RESID 148 (K): -7.640 0.330 ----- -2.986 0.509 -0.537 RESID 149 (C): -4.477 0.478 ----- -9.932 ----- 0.161 RESID 150 (F): -4.274 0.916 ----- -6.512 -0.312 -1.368 RESID 151 (A): 1.748 0.372 ----- -4.487 -2.487 -0.876 RESID 152 (M): 1.269 0.317 ----- -5.336 -0.883 0.113 RESID 153 (D): 2.200 0.169 ----- -5.067 -2.667 0.330 RESID 154 (L): 2.693 0.151 ----- -4.852 -2.041 -0.021 RESID 155 (E): 1.953 -0.068 ----- -4.635 -2.285 0.698 RESID 156 (H): 2.599 -0.208 ----- -3.038 ----- 0.403 RESID 157 (H): 5.465 -0.248 ----- -1.468 ----- 0.546 RESID 158 (H): 7.345 ----- ----- -1.474 ----- -0.756 DATA CS_STAT_INFO N RMS: 3.094 ppm Count: 138 Average Difference: 0.049 +/- 3.105 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 146 Average Difference: -0.005 +/- 0.388 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: 3.162 ppm Count: 143 Average Difference: 2.598 +/- 1.808 ppm DATA CS_STAT_INFO CB RMS: 2.525 ppm Count: 120 Average Difference: 1.799 +/- 1.779 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 140 Average Difference: 0.108 +/- 0.580 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (D): HA 4.315 4.315 4.769 -0.454 RESID 4 (D): CA 51.714 51.714 55.092 -3.378 RESID 5 (D): N 120.880 120.880 119.149 1.731 RESID 5 (D): HA 4.454 4.454 4.926 -0.472 RESID 5 (D): CA 52.575 52.575 54.019 -1.444 RESID 5 (D): CB 38.724 38.724 41.995 -3.271 RESID 5 (D): H 8.277 8.277 8.233 0.044 RESID 6 (D): N 120.876 120.876 120.220 0.656 RESID 6 (D): HA 4.482 4.482 4.838 -0.356 RESID 6 (D): CA 52.962 52.962 53.106 -0.144 RESID 6 (D): CB 38.558 38.558 42.734 -4.176 RESID 6 (D): H 8.497 8.497 7.970 0.527 RESID 7 (F): N 122.789 122.789 120.335 2.454 RESID 7 (F): HA 4.109 4.109 4.303 -0.194 RESID 7 (F): CA 58.870 58.870 60.801 -1.931 RESID 7 (F): CB 36.667 36.667 39.546 -2.879 RESID 7 (F): H 8.337 8.337 8.754 -0.417 RESID 8 (Q): N 116.255 116.255 119.386 -3.131 RESID 8 (Q): HA 3.749 3.749 3.820 -0.071 RESID 8 (Q): CA 55.726 55.726 59.573 -3.847 RESID 8 (Q): CB 24.788 24.788 28.041 -3.253 RESID 8 (Q): H 8.488 8.488 8.676 -0.188 RESID 9 (N): N 118.242 118.242 118.357 -0.115 RESID 9 (N): HA 4.314 4.314 4.336 -0.022 RESID 9 (N): CA 53.575 53.575 56.635 -3.060 RESID 9 (N): CB 36.253 36.253 38.449 -2.196 RESID 9 (N): H 7.801 7.801 7.781 0.020 RESID 10 (F): N 124.982 124.982 121.285 3.697 RESID 10 (F): HA 3.454 3.454 3.666 -0.212 RESID 10 (F): CA 58.994 58.994 61.184 -2.190 RESID 10 (F): CB 35.035 35.035 38.179 -3.144 RESID 10 (F): H 6.924 6.924 6.870 0.054 RESID 11 (V): N 118.513 118.513 118.943 -0.430 RESID 11 (V): HA 2.834 2.834 3.057 -0.223 RESID 11 (V): CA 64.231 64.231 66.617 -2.386 RESID 11 (V): CB 30.078 30.078 31.009 -0.931 RESID 11 (V): H 7.448 7.448 7.843 -0.395 RESID 12 (A): N 119.214 119.214 120.800 -1.586 RESID 12 (A): HA 3.884 3.884 3.798 0.086 RESID 12 (A): CA 52.426 52.426 55.573 -3.147 RESID 12 (A): CB 15.649 15.649 17.934 -2.285 RESID 12 (A): H 8.028 8.028 8.347 -0.319 RESID 13 (T): N 116.435 116.435 116.221 0.214 RESID 13 (T): HA 3.624 3.624 3.774 -0.150 RESID 13 (T): CA 64.041 64.041 66.572 -2.531 RESID 13 (T): CB 65.118 65.118 68.549 -3.431 RESID 13 (T): H 7.638 7.638 7.681 -0.043 RESID 14 (L): N 126.284 126.284 121.700 4.584 RESID 14 (L): HA 3.630 3.630 3.475 0.155 RESID 14 (L): CA 55.487 55.487 57.770 -2.283 RESID 14 (L): CB 38.852 38.852 41.041 -2.189 RESID 14 (L): H 7.975 7.975 7.467 0.508 RESID 15 (E): N 116.145 116.145 118.094 -1.949 RESID 15 (E): HA 3.817 3.817 3.888 -0.071 RESID 15 (E): CA 56.394 56.394 59.669 -3.275 RESID 15 (E): CB 26.908 26.908 29.001 -2.093 RESID 15 (E): H 8.503 8.503 8.521 -0.018 RESID 16 (S): N 114.452 114.452 114.561 -0.109 RESID 16 (S): HA 4.196 4.196 4.223 -0.027 RESID 16 (S): CA 58.515 58.515 61.025 -2.510 RESID 16 (S): CB 60.155 60.155 62.816 -2.660 RESID 16 (S): H 7.643 7.643 8.045 -0.402 RESID 17 (F): N 124.020 124.020 122.031 1.989 RESID 17 (F): HA 3.824 3.824 4.144 -0.320 RESID 17 (F): CA 59.335 59.335 61.025 -1.690 RESID 17 (F): CB 36.854 36.854 38.936 -2.082 RESID 17 (F): H 8.082 8.082 8.036 0.046 RESID 18 (K): N 116.570 116.570 117.943 -1.373 RESID 18 (K): HA 3.947 3.947 4.058 -0.111 RESID 18 (K): CA 56.855 56.855 58.732 -1.877 RESID 18 (K): CB 29.452 29.452 31.794 -2.342 RESID 18 (K): H 7.849 7.849 7.881 -0.032 RESID 19 (D): N 116.332 116.332 119.491 -3.159 RESID 19 (D): HA 4.539 4.539 4.465 0.074 RESID 19 (D): CA 52.157 52.157 55.690 -3.533 RESID 19 (D): CB 38.703 38.703 41.364 -2.661 RESID 19 (D): H 7.276 7.276 7.703 -0.427 RESID 20 (L): N 119.769 119.769 119.410 0.359 RESID 20 (L): HA 4.399 4.399 4.130 0.269 RESID 20 (L): CA 50.999 50.999 55.591 -4.592 RESID 20 (L): H 7.226 7.226 7.724 -0.498 RESID 21 (K): N 126.041 126.041 120.370 5.671 RESID 21 (K): HA 4.063 4.063 4.140 -0.077 RESID 21 (K): CA 56.849 56.849 58.163 -1.314 RESID 21 (K): CB 31.634 31.634 32.496 -0.862 RESID 21 (K): H 9.203 9.203 8.492 0.711 RESID 22 (S): N 109.885 109.885 114.385 -4.500 RESID 22 (S): HA 4.322 4.322 4.466 -0.144 RESID 22 (S): CA 55.254 55.254 58.389 -3.135 RESID 22 (S): CB 62.254 62.254 64.669 -2.415 RESID 22 (S): H 8.607 8.607 7.947 0.660 RESID 23 (G): N 106.286 106.286 107.570 -1.284 RESID 23 (G): CA 43.980 43.980 44.950 -0.970 RESID 23 (G): H 6.619 6.619 7.955 -1.336 RESID 24 (I): N 118.883 118.883 117.661 1.222 RESID 24 (I): HA 3.984 3.984 4.230 -0.246 RESID 24 (I): CA 59.167 59.167 60.140 -0.973 RESID 24 (I): CB 39.646 39.646 41.859 -2.213 RESID 24 (I): H 7.929 7.929 7.340 0.589 RESID 25 (S): N 117.952 117.952 120.512 -2.560 RESID 25 (S): HA 5.093 5.093 4.626 0.467 RESID 25 (S): CA 52.534 52.534 58.526 -5.992 RESID 25 (S): CB 61.938 61.938 66.035 -4.097 RESID 25 (S): H 5.660 5.660 8.767 -3.107 RESID 26 (G): N 120.266 120.266 113.716 6.550 RESID 26 (G): CA 45.487 45.487 47.407 -1.919 RESID 26 (G): H 8.596 8.596 8.765 -0.169 RESID 27 (S): N 120.500 120.500 116.622 3.878 RESID 27 (S): HA 4.410 4.410 4.150 0.260 RESID 27 (S): CA 58.793 58.793 61.499 -2.706 RESID 27 (S): CB 62.224 62.224 62.965 -0.741 RESID 27 (S): H 9.846 9.846 8.442 1.404 RESID 28 (R): N 123.779 123.779 120.592 3.187 RESID 28 (R): HA 3.885 3.885 3.916 -0.031 RESID 28 (R): CA 56.840 56.840 59.616 -2.776 RESID 28 (R): CB 28.114 28.114 29.854 -1.740 RESID 28 (R): H 8.034 8.034 8.197 -0.163 RESID 29 (I): N 120.700 120.700 119.994 0.706 RESID 29 (I): HA 3.472 3.472 3.302 0.170 RESID 29 (I): CA 64.629 64.629 65.394 -0.765 RESID 29 (I): CB 35.668 35.668 37.308 -1.640 RESID 29 (I): H 8.374 8.374 7.768 0.606 RESID 30 (K): N 124.209 124.209 120.107 4.102 RESID 30 (K): HA 4.028 4.028 3.846 0.182 RESID 30 (K): CA 57.401 57.401 60.147 -2.746 RESID 30 (K): CB 29.280 29.280 32.210 -2.930 RESID 30 (K): H 8.231 8.231 8.273 -0.042 RESID 31 (K): N 120.422 120.422 119.448 0.974 RESID 31 (K): HA 4.038 4.038 4.035 0.003 RESID 31 (K): CA 57.618 57.618 59.247 -1.629 RESID 31 (K): CB 30.169 30.169 31.985 -1.816 RESID 31 (K): H 7.449 7.449 7.809 -0.360 RESID 32 (L): N 118.348 118.348 119.408 -1.060 RESID 32 (L): HA 4.061 4.061 4.112 -0.051 RESID 32 (L): CA 55.410 55.410 58.750 -3.340 RESID 32 (L): CB 39.782 39.782 41.274 -1.492 RESID 32 (L): H 8.186 8.186 7.995 0.191 RESID 33 (T): N 116.500 116.500 114.946 1.554 RESID 33 (T): HA 3.662 3.662 4.000 -0.338 RESID 33 (T): CA 64.726 64.726 67.281 -2.555 RESID 33 (T): CB 66.097 66.097 68.015 -1.918 RESID 33 (T): H 8.066 8.066 8.483 -0.417 RESID 34 (T): N 119.029 119.029 118.190 0.839 RESID 34 (T): HA 3.759 3.759 3.894 -0.135 RESID 34 (T): CA 64.291 64.291 66.554 -2.263 RESID 34 (T): CB 66.733 66.733 69.020 -2.287 RESID 34 (T): H 8.685 8.685 7.967 0.718 RESID 35 (Y): N 120.298 120.298 122.389 -2.091 RESID 35 (Y): HA 4.202 4.202 4.042 0.160 RESID 35 (Y): CA 60.154 60.154 61.705 -1.551 RESID 35 (Y): CB 36.010 36.010 38.197 -2.187 RESID 35 (Y): H 7.663 7.663 8.184 -0.521 RESID 36 (A): N 121.480 121.480 122.037 -0.557 RESID 36 (A): HA 3.912 3.912 3.977 -0.065 RESID 36 (A): CA 53.136 53.136 55.088 -1.952 RESID 36 (A): CB 14.873 14.873 18.403 -3.530 RESID 36 (A): H 8.543 8.543 8.478 0.065 RESID 37 (L): N 120.767 120.767 118.914 1.853 RESID 37 (L): HA 4.103 4.103 3.905 0.198 RESID 37 (L): CA 54.840 54.840 58.667 -3.827 RESID 37 (L): CB 40.182 40.182 41.934 -1.752 RESID 37 (L): H 8.351 8.351 8.135 0.216 RESID 38 (D): N 119.008 119.008 116.978 2.030 RESID 38 (D): HA 4.456 4.456 4.188 0.268 RESID 38 (D): CA 52.140 52.140 56.088 -3.948 RESID 38 (D): CB 38.899 38.899 40.998 -2.099 RESID 38 (D): H 7.557 7.557 8.017 -0.460 RESID 39 (H): N 118.142 118.142 117.779 0.363 RESID 39 (H): HA 4.625 4.625 4.676 -0.051 RESID 39 (H): CA 52.146 52.146 53.884 -1.738 RESID 39 (H): CB 25.506 25.506 29.206 -3.700 RESID 39 (H): H 7.094 7.094 7.552 -0.458 RESID 40 (I): N 121.885 121.885 122.922 -1.037 RESID 40 (I): HA 3.426 3.426 4.262 -0.836 RESID 40 (I): CA 62.593 62.593 61.691 0.902 RESID 40 (I): CB 36.173 36.173 37.119 -0.946 RESID 40 (I): H 7.630 7.630 8.397 -0.767 RESID 41 (D): N 114.814 114.814 118.452 -3.638 RESID 41 (D): HA 4.186 4.186 4.607 -0.421 RESID 41 (D): CA 54.016 54.016 53.750 0.266 RESID 41 (D): CB 36.836 36.836 40.120 -3.284 RESID 41 (D): H 8.433 8.433 8.468 -0.035 RESID 42 (I): N 113.793 113.793 111.781 2.012 RESID 42 (I): HA 4.712 4.712 4.494 0.218 RESID 42 (I): CA 58.241 58.241 60.608 -2.367 RESID 42 (I): CB 34.896 34.896 38.550 -3.654 RESID 42 (I): H 7.447 7.447 7.235 0.212 RESID 43 (E): N 120.845 120.845 122.732 -1.887 RESID 43 (E): HA 4.046 4.046 4.163 -0.117 RESID 43 (E): CA 56.768 56.768 59.301 -2.533 RESID 43 (E): CB 24.017 24.017 28.930 -4.913 RESID 43 (E): H 8.195 8.195 8.020 0.175 RESID 44 (S): N 113.781 113.781 115.732 -1.951 RESID 44 (S): HA 3.944 3.944 4.095 -0.151 RESID 44 (S): CA 59.590 59.590 62.281 -2.691 RESID 44 (S): CB 59.878 59.878 62.835 -2.957 RESID 44 (S): H 8.728 8.728 8.711 0.017 RESID 45 (K): N 121.258 121.258 119.938 1.320 RESID 45 (K): HA 4.079 4.079 4.029 0.050 RESID 45 (K): CA 56.190 56.190 58.901 -2.711 RESID 45 (K): CB 30.477 30.477 31.515 -1.038 RESID 45 (K): H 7.329 7.329 8.338 -1.009 RESID 46 (I): N 121.022 121.022 121.780 -0.758 RESID 46 (I): HA 3.363 3.363 3.820 -0.457 RESID 46 (I): CA 63.257 63.257 65.052 -1.795 RESID 46 (I): CB 36.892 36.892 37.681 -0.789 RESID 46 (I): H 7.360 7.360 7.811 -0.451 RESID 47 (I): N 118.543 118.543 119.309 -0.766 RESID 47 (I): HA 3.739 3.739 3.634 0.105 RESID 47 (I): CA 58.657 58.657 64.256 -5.599 RESID 47 (I): CB 32.128 32.128 36.373 -4.245 RESID 47 (I): H 9.378 9.378 8.437 0.941 RESID 48 (S): N 113.001 113.001 115.840 -2.839 RESID 48 (S): HA 4.016 4.016 4.178 -0.162 RESID 48 (S): CA 59.574 59.574 62.135 -2.561 RESID 48 (S): CB 60.341 60.341 63.171 -2.830 RESID 48 (S): H 7.382 7.382 8.497 -1.115 RESID 49 (L): N 120.059 120.059 123.318 -3.259 RESID 49 (L): HA 4.170 4.170 4.186 -0.016 RESID 49 (L): CA 55.666 55.666 58.392 -2.726 RESID 49 (L): CB 39.750 39.750 42.111 -2.361 RESID 49 (L): H 7.477 7.477 8.250 -0.773 RESID 50 (I): N 115.429 115.429 117.537 -2.108 RESID 50 (I): HA 4.093 4.093 3.551 0.542 RESID 50 (I): CA 62.804 62.804 65.059 -2.255 RESID 50 (I): H 8.081 8.081 7.896 0.185 RESID 51 (I): N 125.106 125.106 121.790 3.316 RESID 51 (I): HA 3.455 3.455 3.579 -0.123 RESID 51 (I): CA 64.148 64.148 66.191 -2.043 RESID 51 (I): CB 35.719 35.719 37.794 -2.075 RESID 51 (I): H 8.194 8.194 8.263 -0.069 RESID 52 (D): N 119.519 119.519 119.981 -0.462 RESID 52 (D): HA 4.244 4.244 4.283 -0.039 RESID 52 (D): CA 54.984 54.984 57.805 -2.821 RESID 52 (D): CB 37.865 37.865 41.202 -3.337 RESID 52 (D): H 7.850 7.850 8.238 -0.388 RESID 53 (Y): N 118.402 118.402 120.587 -2.185 RESID 53 (Y): HA 3.892 3.892 4.048 -0.156 RESID 53 (Y): CA 59.745 59.745 61.177 -1.432 RESID 53 (Y): CB 35.864 35.864 38.462 -2.599 RESID 53 (Y): H 8.260 8.260 8.794 -0.534 RESID 54 (S): N 111.626 111.626 116.491 -4.865 RESID 54 (S): HA 4.058 4.058 3.982 0.076 RESID 54 (S): CA 58.733 58.733 61.025 -2.292 RESID 54 (S): CB 62.430 62.430 63.451 -1.021 RESID 54 (S): H 7.316 7.316 8.123 -0.807 RESID 55 (R): N 114.937 114.937 122.517 -7.580 RESID 55 (R): HA 4.172 4.172 3.654 0.518 RESID 55 (R): CA 56.273 56.273 57.938 -1.665 RESID 55 (R): CB 28.250 28.250 29.506 -1.256 RESID 55 (R): H 7.901 7.901 7.510 0.391 RESID 56 (L): N 116.307 116.307 119.736 -3.429 RESID 56 (L): HA 4.203 4.203 4.020 0.183 RESID 56 (L): CA 52.800 52.800 56.871 -4.071 RESID 56 (L): CB 40.868 40.868 42.086 -1.218 RESID 56 (L): H 7.802 7.802 7.760 0.042 RESID 57 (C): N 119.062 119.062 117.468 1.594 RESID 57 (C): HA 4.240 4.240 4.232 0.008 RESID 57 (C): CA 53.750 53.750 59.708 -5.958 RESID 57 (C): CB 22.076 22.076 27.947 -5.871 RESID 57 (C): H 7.717 7.717 7.400 0.317 RESID 58 (P): HA 4.345 4.345 4.354 -0.009 RESID 58 (P): CA 60.482 60.482 65.180 -4.698 RESID 58 (P): CB 30.160 30.160 32.013 -1.853 RESID 59 (D): N 123.671 123.671 116.762 6.909 RESID 59 (D): HA 3.917 3.917 4.272 -0.355 RESID 59 (D): CA 55.814 55.814 57.816 -2.002 RESID 59 (D): CB 36.924 36.924 40.636 -3.712 RESID 59 (D): H 8.696 8.696 8.501 0.195 RESID 60 (S): N 110.600 110.600 114.646 -4.046 RESID 60 (S): HA 4.103 4.103 4.083 0.020 RESID 60 (S): CA 57.379 57.379 61.393 -4.014 RESID 60 (S): CB 61.562 61.562 62.523 -0.961 RESID 60 (S): H 8.119 8.119 8.566 -0.447 RESID 61 (H): N 122.391 122.391 120.461 1.930 RESID 61 (H): HA 4.633 4.633 4.218 0.415 RESID 61 (H): CA 54.714 54.714 58.990 -4.276 RESID 61 (H): CB 29.942 29.942 29.295 0.647 RESID 61 (H): H 8.123 8.123 8.561 -0.438 RESID 62 (K): N 121.665 121.665 119.236 2.429 RESID 62 (K): HA 3.695 3.695 3.251 0.444 RESID 62 (K): CA 55.760 55.760 59.157 -3.397 RESID 62 (K): CB 30.296 30.296 31.727 -1.431 RESID 62 (K): H 7.512 7.512 6.750 0.762 RESID 63 (L): N 117.792 117.792 119.601 -1.809 RESID 63 (L): HA 3.458 3.458 3.743 -0.285 RESID 63 (L): CA 56.625 56.625 57.206 -0.582 RESID 63 (L): CB 38.049 38.049 41.123 -3.074 RESID 63 (L): H 8.136 8.136 7.200 0.936 RESID 64 (G): N 105.340 105.340 106.040 -0.700 RESID 64 (G): CA 45.547 45.547 47.827 -2.280 RESID 64 (G): H 8.616 8.616 8.382 0.234 RESID 65 (S): N 117.745 117.745 118.189 -0.444 RESID 65 (S): HA 4.265 4.265 4.410 -0.145 RESID 65 (S): CA 58.998 58.998 61.443 -2.445 RESID 65 (S): CB 67.350 67.350 63.072 4.278 RESID 65 (S): H 7.894 7.894 8.008 -0.114 RESID 66 (L): N 124.161 124.161 121.542 2.619 RESID 66 (L): HA 4.301 4.301 3.942 0.359 RESID 66 (L): CA 54.055 54.055 58.341 -4.286 RESID 66 (L): CB 38.107 38.107 41.710 -3.603 RESID 66 (L): H 7.407 7.407 7.621 -0.214 RESID 67 (Y): N 121.466 121.466 117.257 4.209 RESID 67 (Y): HA 4.544 4.544 4.210 0.334 RESID 67 (Y): CA 53.439 53.439 60.719 -7.280 RESID 67 (Y): CB 34.181 34.181 37.619 -3.438 RESID 67 (Y): H 8.001 8.001 7.807 0.194 RESID 68 (I): N 121.357 121.357 120.852 0.505 RESID 68 (I): HA 3.235 3.235 3.611 -0.376 RESID 68 (I): CA 64.382 64.382 65.811 -1.429 RESID 68 (I): CB 36.080 36.080 38.057 -1.977 RESID 68 (I): H 7.811 7.811 8.136 -0.325 RESID 69 (I): N 117.955 117.955 119.136 -1.181 RESID 69 (I): HA 3.349 3.349 3.556 -0.207 RESID 69 (I): CA 63.413 63.413 65.966 -2.553 RESID 69 (I): CB 35.919 35.919 37.572 -1.653 RESID 69 (I): H 6.886 6.886 8.647 -1.761 RESID 70 (D): N 118.932 118.932 120.914 -1.982 RESID 70 (D): HA 4.396 4.396 4.631 -0.235 RESID 70 (D): CA 56.035 56.035 58.446 -2.411 RESID 70 (D): CB 41.589 41.589 41.340 0.249 RESID 70 (D): H 9.100 9.100 8.398 0.702 RESID 71 (S): N 110.354 110.354 117.007 -6.653 RESID 71 (S): HA 4.104 4.104 4.153 -0.049 RESID 71 (S): CA 58.746 58.746 61.516 -2.770 RESID 71 (S): CB 61.136 61.136 63.017 -1.881 RESID 71 (S): H 7.938 7.938 8.087 -0.149 RESID 72 (I): N 117.565 117.565 122.180 -4.615 RESID 72 (I): HA 3.265 3.265 3.506 -0.241 RESID 72 (I): CA 63.649 63.649 64.715 -1.066 RESID 72 (I): CB 35.764 35.764 37.149 -1.385 RESID 72 (I): H 7.912 7.912 7.805 0.107 RESID 73 (G): N 107.350 107.350 107.636 -0.286 RESID 73 (G): CA 44.747 44.747 46.999 -2.252 RESID 73 (G): H 8.847 8.847 8.411 0.436 RESID 74 (R): N 118.068 118.068 122.793 -4.725 RESID 74 (R): HA 3.950 3.950 3.830 0.120 RESID 74 (R): CA 59.172 59.172 59.727 -0.555 RESID 74 (R): CB 27.672 27.672 30.010 -2.338 RESID 74 (R): H 8.705 8.705 8.202 0.503 RESID 75 (A): N 123.817 123.817 121.997 1.820 RESID 75 (A): HA 4.216 4.216 3.992 0.224 RESID 75 (A): CA 52.862 52.862 55.331 -2.469 RESID 75 (A): CB 15.401 15.401 18.479 -3.078 RESID 75 (A): H 7.673 7.673 7.928 -0.255 RESID 76 (Y): N 119.918 119.918 119.282 0.636 RESID 76 (Y): HA 4.537 4.537 4.246 0.291 RESID 76 (Y): CA 55.093 55.093 59.969 -4.876 RESID 76 (Y): CB 33.803 33.803 37.527 -3.724 RESID 76 (Y): H 8.659 8.659 8.519 0.140 RESID 77 (L): N 123.387 123.387 120.478 2.909 RESID 77 (L): HA 3.814 3.814 3.829 -0.015 RESID 77 (L): CA 55.175 55.175 58.783 -3.608 RESID 77 (L): CB 39.874 39.874 41.610 -1.736 RESID 77 (L): H 8.756 8.756 8.654 0.102 RESID 78 (D): N 120.181 120.181 118.338 1.843 RESID 78 (D): HA 4.295 4.295 4.255 0.040 RESID 78 (D): CA 54.803 54.803 57.682 -2.879 RESID 78 (D): CB 37.823 37.823 40.549 -2.726 RESID 78 (D): H 7.891 7.891 8.099 -0.208 RESID 79 (E): N 120.503 120.503 118.540 1.963 RESID 79 (E): HA 4.018 4.018 4.022 -0.004 RESID 79 (E): CA 56.474 56.474 59.167 -2.693 RESID 79 (E): CB 27.204 27.204 29.335 -2.131 RESID 79 (E): H 7.502 7.502 8.389 -0.887 RESID 80 (T): N 111.013 111.013 115.925 -4.912 RESID 80 (T): HA 4.151 4.151 3.984 0.167 RESID 80 (T): CA 61.984 61.984 65.302 -3.318 RESID 80 (T): CB 67.420 67.420 68.605 -1.185 RESID 80 (T): H 7.883 7.883 8.029 -0.146 RESID 81 (R): N 120.172 120.172 120.786 -0.614 RESID 81 (R): HA 4.079 4.079 4.011 0.068 RESID 81 (R): CA 55.137 55.137 58.959 -3.822 RESID 81 (R): H 7.471 7.471 8.470 -0.999 RESID 82 (S): N 113.571 113.571 113.184 0.387 RESID 82 (S): HA 4.329 4.329 4.264 0.065 RESID 82 (S): CA 56.193 56.193 60.735 -4.542 RESID 82 (S): CB 72.312 72.312 63.385 8.927 RESID 82 (S): H 7.744 7.744 7.988 -0.244 RESID 83 (N): N 119.990 119.990 116.670 3.320 RESID 83 (N): HA 4.742 4.742 4.942 -0.200 RESID 83 (N): CA 50.163 50.163 53.368 -3.205 RESID 83 (N): H 7.792 7.792 7.796 -0.004 RESID 84 (S): N 116.799 116.799 111.900 4.899 RESID 84 (S): HA 4.291 4.291 4.609 -0.318 RESID 84 (S): CA 56.325 56.325 58.100 -1.775 RESID 84 (S): H 8.352 8.352 7.962 0.390 RESID 85 (N): N 120.087 120.087 120.447 -0.360 RESID 85 (N): HA 4.667 4.667 4.980 -0.313 RESID 85 (N): CA 50.808 50.808 52.459 -1.651 RESID 85 (N): H 8.362 8.362 8.587 -0.225 RESID 86 (S): N 116.068 116.068 118.576 -2.508 RESID 86 (S): HA 4.362 4.362 4.661 -0.299 RESID 86 (S): CA 55.853 55.853 58.810 -2.958 RESID 86 (S): H 8.102 8.102 8.437 -0.335 RESID 87 (S): N 117.615 117.615 119.735 -2.120 RESID 87 (S): HA 4.302 4.302 4.768 -0.466 RESID 87 (S): CA 55.608 55.608 58.339 -2.731 RESID 87 (S): H 8.269 8.269 8.708 -0.439 RESID 88 (S): N 122.455 122.455 115.540 6.915 RESID 88 (S): CA 53.710 53.710 57.717 -4.006 RESID 88 (S): H 8.377 8.377 8.304 0.073 RESID 89 (N): N 115.430 115.430 120.080 -4.650 RESID 89 (N): CA 58.900 58.900 53.906 4.994 RESID 89 (N): H 8.141 8.141 8.407 -0.266 RESID 90 (K): N 128.071 128.071 119.374 8.697 RESID 90 (K): CA 55.381 55.381 56.117 -0.736 RESID 90 (K): H 7.961 7.961 8.354 -0.393 RESID 91 (P): HA 3.405 3.405 4.177 -0.772 RESID 91 (P): CA 60.621 60.621 62.945 -2.324 RESID 91 (P): CB 28.693 28.693 32.174 -3.481 RESID 92 (G): N 112.403 112.403 108.939 3.464 RESID 92 (G): CA 43.305 43.305 46.192 -2.887 RESID 92 (G): H 10.139 10.139 8.868 1.271 RESID 93 (T): N 106.254 106.254 112.716 -6.462 RESID 93 (T): HA 4.527 4.527 5.042 -0.515 RESID 93 (T): CA 56.663 56.663 59.790 -3.127 RESID 93 (T): CB 70.927 70.927 72.363 -1.436 RESID 93 (T): H 7.180 7.180 7.391 -0.211 RESID 94 (C): N 121.465 121.465 122.185 -0.720 RESID 94 (C): HA 3.450 3.450 3.677 -0.227 RESID 94 (C): CA 60.867 60.867 63.959 -3.091 RESID 94 (C): CB 25.246 25.246 27.157 -1.911 RESID 94 (C): H 8.777 8.777 9.002 -0.225 RESID 95 (A): N 119.619 119.619 121.132 -1.513 RESID 95 (A): HA 3.842 3.842 3.811 0.031 RESID 95 (A): CA 52.745 52.745 55.693 -2.947 RESID 95 (A): CB 15.704 15.704 17.741 -2.037 RESID 95 (A): H 8.392 8.392 8.512 -0.120 RESID 96 (H): N 118.081 118.081 118.789 -0.708 RESID 96 (H): HA 4.206 4.206 4.252 -0.046 RESID 96 (H): CA 57.691 57.691 59.179 -1.488 RESID 96 (H): CB 27.084 27.084 29.877 -2.793 RESID 96 (H): H 7.631 7.631 8.348 -0.717 RESID 97 (A): N 123.652 123.652 122.636 1.016 RESID 97 (A): HA 3.941 3.941 4.092 -0.151 RESID 97 (A): CA 53.158 53.158 55.692 -2.534 RESID 97 (A): CB 17.664 17.664 18.633 -0.969 RESID 97 (A): H 7.347 7.347 8.353 -1.006 RESID 98 (I): N 115.278 115.278 118.587 -3.309 RESID 98 (I): HA 3.524 3.524 3.708 -0.184 RESID 98 (I): CA 62.983 62.983 65.952 -2.969 RESID 98 (I): CB 35.667 35.667 37.445 -1.778 RESID 98 (I): H 7.916 7.916 8.703 -0.787 RESID 99 (N): N 120.684 120.684 118.467 2.217 RESID 99 (N): HA 4.404 4.404 4.381 0.023 RESID 99 (N): CA 54.139 54.139 56.694 -2.555 RESID 99 (N): CB 36.245 36.245 38.242 -1.997 RESID 99 (N): H 7.978 7.978 8.035 -0.057 RESID 100 (T): N 117.791 117.791 117.477 0.314 RESID 100 (T): HA 3.630 3.630 3.915 -0.285 RESID 100 (T): CA 63.899 63.899 66.251 -2.352 RESID 100 (T): CB 66.038 66.038 68.990 -2.952 RESID 100 (T): H 8.295 8.295 8.357 -0.062 RESID 101 (L): HA 3.718 3.718 3.891 -0.173 RESID 101 (L): CA 54.425 54.425 58.084 -3.659 RESID 101 (L): CB 41.188 41.188 41.868 -0.680 RESID 101 (L): H 7.825 7.825 8.381 -0.556 RESID 102 (G): N 105.767 105.767 103.310 2.457 RESID 102 (G): CA 45.341 45.341 46.137 -0.796 RESID 102 (G): H 8.591 8.591 8.047 0.543 RESID 103 (E): N 116.366 116.366 119.552 -3.186 RESID 103 (E): HA 4.067 4.067 4.268 -0.201 RESID 103 (E): CA 55.446 55.446 57.840 -2.394 RESID 103 (E): CB 27.377 27.377 30.124 -2.747 RESID 103 (E): H 7.471 7.471 7.805 -0.334 RESID 104 (V): N 108.377 108.377 113.161 -4.784 RESID 104 (V): HA 4.756 4.756 4.423 0.333 RESID 104 (V): CA 57.855 57.855 62.634 -4.779 RESID 104 (V): CB 30.878 30.878 33.708 -2.830 RESID 104 (V): H 7.016 7.016 7.789 -0.773 RESID 105 (I): N 123.784 123.784 122.886 0.898 RESID 105 (I): HA 3.754 3.754 3.651 0.103 RESID 105 (I): CA 58.400 58.400 64.517 -6.117 RESID 105 (I): CB 35.411 35.411 38.029 -2.618 RESID 105 (I): H 7.197 7.197 8.551 -1.354 RESID 106 (Q): N 121.117 121.117 118.473 2.644 RESID 106 (Q): HA 3.655 3.655 3.970 -0.315 RESID 106 (Q): CA 58.334 58.334 59.126 -0.792 RESID 106 (Q): CB 26.892 26.892 27.393 -0.501 RESID 106 (Q): H 8.549 8.549 8.654 -0.105 RESID 107 (E): N 122.716 122.716 121.757 0.959 RESID 107 (E): HA 3.837 3.837 4.081 -0.244 RESID 107 (E): CA 56.588 56.588 58.657 -2.069 RESID 107 (E): CB 26.534 26.534 28.921 -2.387 RESID 107 (E): H 7.762 7.762 7.999 -0.237 RESID 108 (L): N 116.615 116.615 121.350 -4.735 RESID 108 (L): HA 3.979 3.979 4.025 -0.046 RESID 108 (L): CA 54.794 54.794 57.906 -3.111 RESID 108 (L): CB 38.497 38.497 41.670 -3.173 RESID 108 (L): H 8.016 8.016 7.583 0.432 RESID 109 (L): N 118.708 118.708 119.155 -0.447 RESID 109 (L): HA 3.840 3.840 3.863 -0.023 RESID 109 (L): CA 55.726 55.726 59.035 -3.309 RESID 109 (L): CB 41.322 41.322 41.728 -0.406 RESID 109 (L): H 8.801 8.801 8.711 0.090 RESID 110 (S): N 114.083 114.083 114.437 -0.354 RESID 110 (S): HA 3.848 3.848 3.901 -0.053 RESID 110 (S): CA 60.127 60.127 61.862 -1.735 RESID 110 (S): CB 60.300 60.300 61.827 -1.527 RESID 110 (S): H 8.161 8.161 8.254 -0.093 RESID 111 (D): N 120.151 120.151 123.356 -3.205 RESID 111 (D): HA 4.342 4.342 4.293 0.049 RESID 111 (D): CA 54.767 54.767 57.032 -2.265 RESID 111 (D): CB 39.744 39.744 40.298 -0.554 RESID 111 (D): H 7.614 7.614 8.002 -0.388 RESID 112 (A): N 116.927 116.927 122.680 -5.753 RESID 112 (A): HA 3.589 3.589 3.842 -0.253 RESID 112 (A): CA 52.723 52.723 55.319 -2.596 RESID 112 (A): CB 17.647 17.647 18.448 -0.801 RESID 112 (A): H 7.662 7.662 8.127 -0.465 RESID 113 (I): N 119.039 119.039 117.228 1.811 RESID 113 (I): HA 3.227 3.227 3.611 -0.384 RESID 113 (I): CA 63.680 63.680 64.474 -0.794 RESID 113 (I): CB 36.159 36.159 37.729 -1.570 RESID 113 (I): H 8.681 8.681 8.233 0.448 RESID 114 (A): N 120.055 120.055 121.886 -1.831 RESID 114 (A): HA 3.907 3.907 3.931 -0.024 RESID 114 (A): CA 52.588 52.588 54.477 -1.889 RESID 114 (A): CB 16.131 16.131 18.950 -2.819 RESID 114 (A): H 7.716 7.716 7.993 -0.277 RESID 115 (K): N 113.845 113.845 118.573 -4.728 RESID 115 (K): HA 4.083 4.083 4.035 0.048 RESID 115 (K): CA 53.955 53.955 57.986 -4.030 RESID 115 (K): CB 31.633 31.633 32.592 -0.959 RESID 115 (K): H 7.248 7.248 7.881 -0.633 RESID 116 (S): N 115.794 115.794 113.167 2.627 RESID 116 (S): HA 4.503 4.503 4.302 0.201 RESID 116 (S): CA 57.848 57.848 60.100 -2.252 RESID 116 (S): CB 63.380 63.380 63.778 -0.398 RESID 116 (S): H 7.124 7.124 8.104 -0.980 RESID 117 (N): N 119.747 119.747 121.480 -1.733 RESID 117 (N): HA 4.522 4.522 4.890 -0.368 RESID 117 (N): CA 49.342 49.342 52.308 -2.966 RESID 117 (N): CB 35.282 35.282 39.092 -3.810 RESID 117 (N): H 8.457 8.457 8.059 0.398 RESID 118 (Q): N 117.591 117.591 119.086 -1.495 RESID 118 (Q): HA 3.777 3.777 3.939 -0.162 RESID 118 (Q): CA 57.184 57.184 60.742 -3.558 RESID 118 (Q): CB 31.541 31.541 28.107 3.434 RESID 118 (Q): H 8.418 8.418 8.865 -0.447 RESID 119 (D): N 119.281 119.281 118.704 0.577 RESID 119 (D): HA 4.290 4.290 4.663 -0.373 RESID 119 (D): CA 54.593 54.593 57.681 -3.088 RESID 119 (D): CB 38.903 38.903 40.055 -1.152 RESID 119 (D): H 7.973 7.973 8.620 -0.647 RESID 120 (H): N 118.871 118.871 118.365 0.506 RESID 120 (H): HA 4.340 4.340 4.114 0.226 RESID 120 (H): CA 55.758 55.758 58.700 -2.942 RESID 120 (H): CB 27.728 27.728 29.600 -1.872 RESID 120 (H): H 8.702 8.702 8.081 0.621 RESID 121 (K): N 120.739 120.739 119.151 1.588 RESID 121 (K): HA 3.768 3.768 3.874 -0.106 RESID 121 (K): CA 59.685 59.685 59.417 0.268 RESID 121 (K): CB 30.924 30.924 31.615 -0.691 RESID 121 (K): H 8.990 8.990 8.727 0.263 RESID 122 (E): N 117.889 117.889 119.634 -1.745 RESID 122 (E): HA 4.062 4.062 4.018 0.044 RESID 122 (E): CA 56.105 56.105 59.506 -3.401 RESID 122 (E): CB 26.691 26.691 29.245 -2.554 RESID 122 (E): H 7.615 7.615 7.992 -0.377 RESID 123 (K): N 119.139 119.139 119.078 0.061 RESID 123 (K): HA 3.959 3.959 4.111 -0.152 RESID 123 (K): CA 56.602 56.602 58.611 -2.009 RESID 123 (K): CB 30.223 30.223 31.906 -1.683 RESID 123 (K): H 7.550 7.550 7.629 -0.079 RESID 124 (I): N 123.103 123.103 119.777 3.326 RESID 124 (I): HA 3.226 3.226 3.450 -0.224 RESID 124 (I): CA 63.684 63.684 65.564 -1.880 RESID 124 (I): CB 34.743 34.743 37.407 -2.664 RESID 124 (I): H 8.356 8.356 7.877 0.479 RESID 125 (R): N 122.162 122.162 119.937 2.225 RESID 125 (R): HA 3.106 3.106 3.878 -0.772 RESID 125 (R): CA 58.024 58.024 59.456 -1.432 RESID 125 (R): CB 31.971 31.971 30.015 1.956 RESID 125 (R): H 7.988 7.988 8.006 -0.018 RESID 126 (M): N 115.215 115.215 118.691 -3.476 RESID 126 (M): HA 3.973 3.973 4.098 -0.125 RESID 126 (M): CA 55.896 55.896 59.110 -3.214 RESID 126 (M): CB 29.856 29.856 32.442 -2.586 RESID 126 (M): H 7.455 7.455 7.752 -0.297 RESID 127 (L): N 122.351 122.351 120.990 1.361 RESID 127 (L): HA 3.552 3.552 3.809 -0.257 RESID 127 (L): CA 54.788 54.788 57.920 -3.132 RESID 127 (L): CB 39.278 39.278 41.276 -1.998 RESID 127 (L): H 7.479 7.479 7.777 -0.298 RESID 128 (L): HA 3.883 3.883 3.610 0.273 RESID 128 (L): CA 55.347 55.347 58.290 -2.943 RESID 128 (L): CB 38.809 38.809 41.446 -2.637 RESID 128 (L): H 7.841 7.841 8.173 -0.332 RESID 129 (D): N 116.915 116.915 119.307 -2.392 RESID 129 (D): HA 4.387 4.387 4.344 0.043 RESID 129 (D): CA 52.599 52.599 57.636 -5.037 RESID 129 (D): CB 37.866 37.866 40.808 -2.942 RESID 129 (D): H 7.034 7.034 7.809 -0.775 RESID 130 (I): N 124.155 124.155 120.088 4.067 RESID 130 (I): HA 3.643 3.643 3.660 -0.017 RESID 130 (I): CA 63.376 63.376 65.074 -1.698 RESID 130 (I): CB 34.784 34.784 37.722 -2.938 RESID 130 (I): H 7.671 7.671 7.683 -0.012 RESID 131 (W): N 125.421 125.421 120.538 4.883 RESID 131 (W): H 8.831 8.831 7.935 0.896 RESID 142 (L): HA 7.439 7.439 4.252 3.187 RESID 143 (N): HA 4.483 4.483 4.153 0.330 RESID 143 (N): CA 51.737 51.737 55.985 -4.248 RESID 144 (A): N 121.013 121.013 121.781 -0.768 RESID 144 (A): HA 4.104 4.104 4.014 0.090 RESID 144 (A): CA 52.678 52.678 54.817 -2.139 RESID 144 (A): CB 15.376 15.376 18.556 -3.180 RESID 144 (A): H 8.212 8.212 8.174 0.038 RESID 145 (I): N 117.646 117.646 115.663 1.983 RESID 145 (I): HA 3.828 3.828 3.542 0.286 RESID 145 (I): CA 58.344 58.344 62.981 -4.637 RESID 145 (I): CB 37.142 37.142 36.559 0.584 RESID 145 (I): H 7.183 7.183 7.782 -0.599 RESID 146 (R): N 121.150 121.150 120.746 0.404 RESID 146 (R): HA 3.902 3.902 3.773 0.129 RESID 146 (R): CA 58.465 58.465 58.649 -0.184 RESID 146 (R): CB 27.783 27.783 30.082 -2.299 RESID 146 (R): H 8.477 8.477 8.198 0.279 RESID 147 (S): N 111.836 111.836 115.504 -3.668 RESID 147 (S): HA 4.162 4.162 4.219 -0.057 RESID 147 (S): CA 58.642 58.642 58.798 -0.156 RESID 147 (S): CB 60.972 60.972 62.684 -1.712 RESID 147 (S): H 8.187 8.187 7.506 0.681 RESID 148 (K): N 118.675 118.675 127.950 -9.275 RESID 148 (K): HA 4.138 4.138 3.907 0.231 RESID 148 (K): CA 56.017 56.017 59.304 -3.287 RESID 148 (K): CB 31.780 31.780 31.655 0.125 RESID 148 (K): H 7.837 7.837 8.541 -0.704 RESID 149 (C): N 113.256 113.256 118.378 -5.122 RESID 149 (C): HA 4.592 4.592 4.118 0.474 RESID 149 (C): CA 52.012 52.012 62.000 -9.988 RESID 149 (C): H 8.267 8.267 8.008 0.259 RESID 150 (F): N 116.623 116.623 120.870 -4.247 RESID 150 (F): HA 4.944 4.944 4.016 0.928 RESID 150 (F): CA 54.409 54.409 61.284 -6.875 RESID 150 (F): CB 37.053 37.053 37.379 -0.326 RESID 150 (F): H 7.373 7.373 8.706 -1.333 RESID 151 (A): N 122.583 122.583 120.957 1.626 RESID 151 (A): HA 4.179 4.179 3.867 0.312 RESID 151 (A): CA 50.641 50.641 55.309 -4.668 RESID 151 (A): CB 15.939 15.939 18.435 -2.496 RESID 151 (A): H 7.710 7.710 8.573 -0.863 RESID 152 (M): N 118.250 118.250 116.028 2.222 RESID 152 (M): HA 4.262 4.262 3.984 0.278 RESID 152 (M): CA 53.482 53.482 58.927 -5.445 RESID 152 (M): CB 30.488 30.488 31.782 -1.294 RESID 152 (M): H 8.086 8.086 8.053 0.033 RESID 153 (D): N 121.780 121.780 118.348 3.432 RESID 153 (D): HA 4.478 4.478 4.368 0.110 RESID 153 (D): CA 51.626 51.626 56.936 -5.310 RESID 153 (D): CB 38.460 38.460 41.518 -3.058 RESID 153 (D): H 8.299 8.299 8.059 0.240 RESID 154 (L): N 122.337 122.337 116.995 5.342 RESID 154 (L): HA 4.108 4.108 4.086 0.022 RESID 154 (L): CA 52.853 52.853 56.689 -3.836 RESID 154 (L): CB 39.716 39.716 41.372 -1.656 RESID 154 (L): H 8.072 8.072 7.663 0.409 RESID 155 (E): N 119.995 119.995 117.480 2.515 RESID 155 (E): HA 3.995 3.995 4.151 -0.156 RESID 155 (E): CA 54.299 54.299 57.194 -2.895 RESID 155 (E): CB 27.634 27.634 30.529 -2.895 RESID 155 (E): H 8.151 8.151 7.910 0.241 RESID 156 (H): N 118.980 118.980 118.592 0.388 RESID 156 (H): HA 4.220 4.220 4.459 -0.239 RESID 156 (H): CA 53.443 53.443 57.764 -4.322 RESID 156 (H): H 8.007 8.007 8.665 -0.658 RESID 157 (H): N 121.956 121.956 118.572 3.384 RESID 157 (H): HA 4.411 4.411 4.456 -0.045 RESID 157 (H): CA 53.252 53.252 56.544 -3.292 RESID 157 (H): H 8.580 8.580 8.081 0.499 RESID 158 (H): N 125.474 125.474 119.264 6.210 RESID 158 (H): CA 54.628 54.628 56.756 -2.128 RESID 158 (H): H 7.906 7.906 8.196 -0.290 N HA C CA CB H RESID 5 (D): 1.731 -0.472 ----- -1.444 -3.271 0.044 RESID 6 (D): 0.656 -0.356 ----- -0.144 -4.176 0.527 RESID 7 (F): 2.454 -0.194 ----- -1.931 -2.879 -0.417 RESID 8 (Q): -3.131 -0.071 ----- -3.847 -3.253 -0.188 RESID 9 (N): -0.115 -0.022 ----- -3.060 -2.196 0.020 RESID 10 (F): 3.697 -0.212 ----- -2.190 -3.144 0.054 RESID 11 (V): -0.430 -0.223 ----- -2.386 -0.931 -0.395 RESID 12 (A): -1.586 0.086 ----- -3.147 -2.285 -0.319 RESID 13 (T): 0.214 -0.150 ----- -2.531 -3.431 -0.043 RESID 14 (L): 4.584 0.155 ----- -2.283 -2.189 0.508 RESID 15 (E): -1.949 -0.071 ----- -3.275 -2.093 -0.018 RESID 16 (S): -0.109 -0.027 ----- -2.510 -2.660 -0.402 RESID 17 (F): 1.989 -0.320 ----- -1.690 -2.082 0.046 RESID 18 (K): -1.373 -0.111 ----- -1.877 -2.342 -0.032 RESID 19 (D): -3.159 0.074 ----- -3.533 -2.661 -0.427 RESID 20 (L): 0.359 0.269 ----- -4.592 ----- -0.498 RESID 21 (K): 5.671 -0.077 ----- -1.314 -0.862 0.711 RESID 22 (S): -4.500 -0.144 ----- -3.135 -2.415 0.660 RESID 23 (G): -1.284 ----- ----- -0.970 ----- -1.336 RESID 24 (I): 1.222 -0.246 ----- -0.973 -2.213 0.589 RESID 25 (S): -2.560 0.467 ----- -5.992 -4.097 -3.107 RESID 26 (G): 6.550 ----- ----- -1.919 ----- -0.169 RESID 27 (S): 3.878 0.260 ----- -2.706 -0.741 1.404 RESID 28 (R): 3.187 -0.031 ----- -2.776 -1.740 -0.163 RESID 29 (I): 0.706 0.170 ----- -0.765 -1.640 0.606 RESID 30 (K): 4.102 0.182 ----- -2.746 -2.930 -0.042 RESID 31 (K): 0.974 0.003 ----- -1.629 -1.816 -0.360 RESID 32 (L): -1.060 -0.051 ----- -3.340 -1.492 0.191 RESID 33 (T): 1.554 -0.338 ----- -2.555 -1.918 -0.417 RESID 34 (T): 0.839 -0.135 ----- -2.263 -2.287 0.718 RESID 35 (Y): -2.091 0.160 ----- -1.551 -2.187 -0.521 RESID 36 (A): -0.557 -0.065 ----- -1.952 -3.530 0.065 RESID 37 (L): 1.853 0.198 ----- -3.827 -1.752 0.216 RESID 38 (D): 2.030 0.268 ----- -3.948 -2.099 -0.460 RESID 39 (H): 0.363 -0.051 ----- -1.738 -3.700 -0.458 RESID 40 (I): -1.037 -0.836 ----- 0.902 -0.946 -0.767 RESID 41 (D): -3.638 -0.421 ----- 0.266 -3.284 -0.035 RESID 42 (I): 2.012 0.218 ----- -2.367 -3.654 0.212 RESID 43 (E): -1.887 -0.117 ----- -2.533 -4.913 0.175 RESID 44 (S): -1.951 -0.151 ----- -2.691 -2.957 0.017 RESID 45 (K): 1.320 0.050 ----- -2.711 -1.038 -1.009 RESID 46 (I): -0.758 -0.457 ----- -1.795 -0.789 -0.451 RESID 47 (I): -0.766 0.105 ----- -5.599 -4.245 0.941 RESID 48 (S): -2.839 -0.162 ----- -2.561 -2.830 -1.115 RESID 49 (L): -3.259 -0.016 ----- -2.726 -2.361 -0.773 RESID 50 (I): -2.108 0.542 ----- -2.255 ----- 0.185 RESID 51 (I): 3.316 -0.123 ----- -2.043 -2.075 -0.069 RESID 52 (D): -0.462 -0.039 ----- -2.821 -3.337 -0.388 RESID 53 (Y): -2.185 -0.156 ----- -1.432 -2.599 -0.534 RESID 54 (S): -4.865 0.076 ----- -2.292 -1.021 -0.807 RESID 55 (R): -7.580 0.518 ----- -1.665 -1.256 0.391 RESID 56 (L): -3.429 0.183 ----- -4.071 -1.218 0.042 RESID 57 (C): 1.594 0.008 ----- -5.958 -5.871 0.317 RESID 58 (P): ----- -0.009 ----- -4.698 -1.853 ----- RESID 59 (D): 6.909 -0.355 ----- -2.002 -3.712 0.195 RESID 60 (S): -4.046 0.020 ----- -4.014 -0.961 -0.447 RESID 61 (H): 1.930 0.415 ----- -4.276 0.647 -0.438 RESID 62 (K): 2.429 0.444 ----- -3.397 -1.431 0.762 RESID 63 (L): -1.809 -0.285 ----- -0.582 -3.074 0.936 RESID 64 (G): -0.700 ----- ----- -2.280 ----- 0.234 RESID 65 (S): -0.444 -0.145 ----- -2.445 4.278 -0.114 RESID 66 (L): 2.619 0.359 ----- -4.286 -3.603 -0.214 RESID 67 (Y): 4.209 0.334 ----- -7.280 -3.438 0.194 RESID 68 (I): 0.505 -0.376 ----- -1.429 -1.977 -0.325 RESID 69 (I): -1.181 -0.207 ----- -2.553 -1.653 -1.761 RESID 70 (D): -1.982 -0.235 ----- -2.411 0.249 0.702 RESID 71 (S): -6.653 -0.049 ----- -2.770 -1.881 -0.149 RESID 72 (I): -4.615 -0.241 ----- -1.066 -1.385 0.107 RESID 73 (G): -0.286 ----- ----- -2.252 ----- 0.436 RESID 74 (R): -4.725 0.120 ----- -0.555 -2.338 0.503 RESID 75 (A): 1.820 0.224 ----- -2.469 -3.078 -0.255 RESID 76 (Y): 0.636 0.291 ----- -4.876 -3.724 0.140 RESID 77 (L): 2.909 -0.015 ----- -3.608 -1.736 0.102 RESID 78 (D): 1.843 0.040 ----- -2.879 -2.726 -0.208 RESID 79 (E): 1.963 -0.004 ----- -2.693 -2.131 -0.887 RESID 80 (T): -4.912 0.167 ----- -3.318 -1.185 -0.146 RESID 81 (R): -0.614 0.068 ----- -3.822 ----- -0.999 RESID 82 (S): 0.387 0.065 ----- -4.542 8.927 -0.244 RESID 83 (N): 3.320 -0.200 ----- -3.205 ----- -0.004 RESID 84 (S): 4.899 -0.318 ----- -1.775 ----- 0.390 RESID 85 (N): -0.360 -0.313 ----- -1.651 ----- -0.225 RESID 86 (S): -2.508 -0.299 ----- -2.958 ----- -0.335 RESID 87 (S): -2.120 -0.466 ----- -2.731 ----- -0.439 RESID 88 (S): 6.915 ----- ----- -4.006 ----- 0.073 RESID 89 (N): -4.650 ----- ----- 4.994 ----- -0.266 RESID 90 (K): 8.697 ----- ----- -0.736 ----- -0.393 RESID 91 (P): ----- -0.772 ----- -2.324 -3.481 ----- RESID 92 (G): 3.464 ----- ----- -2.887 ----- 1.271 RESID 93 (T): -6.462 -0.515 ----- -3.127 -1.436 -0.211 RESID 94 (C): -0.720 -0.227 ----- -3.091 -1.911 -0.225 RESID 95 (A): -1.513 0.031 ----- -2.947 -2.037 -0.120 RESID 96 (H): -0.708 -0.046 ----- -1.488 -2.793 -0.717 RESID 97 (A): 1.016 -0.151 ----- -2.534 -0.969 -1.006 RESID 98 (I): -3.309 -0.184 ----- -2.969 -1.778 -0.787 RESID 99 (N): 2.217 0.023 ----- -2.555 -1.997 -0.057 RESID 100 (T): 0.314 -0.285 ----- -2.352 -2.952 -0.062 RESID 101 (L): ----- -0.173 ----- -3.659 -0.680 -0.556 RESID 102 (G): 2.457 ----- ----- -0.796 ----- 0.543 RESID 103 (E): -3.186 -0.201 ----- -2.394 -2.747 -0.334 RESID 104 (V): -4.784 0.333 ----- -4.779 -2.830 -0.773 RESID 105 (I): 0.898 0.103 ----- -6.117 -2.618 -1.354 RESID 106 (Q): 2.644 -0.315 ----- -0.792 -0.501 -0.105 RESID 107 (E): 0.959 -0.244 ----- -2.069 -2.387 -0.237 RESID 108 (L): -4.735 -0.046 ----- -3.111 -3.173 0.432 RESID 109 (L): -0.447 -0.023 ----- -3.309 -0.406 0.090 RESID 110 (S): -0.354 -0.053 ----- -1.735 -1.527 -0.093 RESID 111 (D): -3.205 0.049 ----- -2.265 -0.554 -0.388 RESID 112 (A): -5.753 -0.253 ----- -2.596 -0.801 -0.465 RESID 113 (I): 1.811 -0.384 ----- -0.794 -1.570 0.448 RESID 114 (A): -1.831 -0.024 ----- -1.889 -2.819 -0.277 RESID 115 (K): -4.728 0.048 ----- -4.030 -0.959 -0.633 RESID 116 (S): 2.627 0.201 ----- -2.252 -0.398 -0.980 RESID 117 (N): -1.733 -0.368 ----- -2.966 -3.810 0.398 RESID 118 (Q): -1.495 -0.162 ----- -3.558 3.434 -0.447 RESID 119 (D): 0.577 -0.373 ----- -3.088 -1.152 -0.647 RESID 120 (H): 0.506 0.226 ----- -2.942 -1.872 0.621 RESID 121 (K): 1.588 -0.106 ----- 0.268 -0.691 0.263 RESID 122 (E): -1.745 0.044 ----- -3.401 -2.554 -0.377 RESID 123 (K): 0.061 -0.152 ----- -2.009 -1.683 -0.079 RESID 124 (I): 3.326 -0.224 ----- -1.880 -2.664 0.479 RESID 125 (R): 2.225 -0.772 ----- -1.432 1.956 -0.018 RESID 126 (M): -3.476 -0.125 ----- -3.214 -2.586 -0.297 RESID 127 (L): 1.361 -0.257 ----- -3.132 -1.998 -0.298 RESID 128 (L): ----- 0.273 ----- -2.943 -2.637 -0.332 RESID 129 (D): -2.392 0.043 ----- -5.037 -2.942 -0.775 RESID 130 (I): 4.067 -0.017 ----- -1.698 -2.938 -0.012 RESID 131 (W): 4.883 ----- ----- ----- ----- 0.896 RESID 142 (L): ----- 3.187 ----- ----- ----- ----- RESID 143 (N): ----- 0.330 ----- -4.248 ----- ----- RESID 144 (A): -0.768 0.090 ----- -2.139 -3.180 0.038 RESID 145 (I): 1.983 0.286 ----- -4.637 0.584 -0.599 RESID 146 (R): 0.404 0.129 ----- -0.184 -2.299 0.279 RESID 147 (S): -3.668 -0.057 ----- -0.156 -1.712 0.681 RESID 148 (K): -9.275 0.231 ----- -3.287 0.125 -0.704 RESID 149 (C): -5.122 0.474 ----- -9.988 ----- 0.259 RESID 150 (F): -4.247 0.928 ----- -6.875 -0.326 -1.333 RESID 151 (A): 1.626 0.312 ----- -4.668 -2.496 -0.863 RESID 152 (M): 2.222 0.278 ----- -5.445 -1.294 0.033 RESID 153 (D): 3.432 0.110 ----- -5.310 -3.058 0.240 RESID 154 (L): 5.342 0.022 ----- -3.836 -1.656 0.409 RESID 155 (E): 2.515 -0.156 ----- -2.895 -2.895 0.241 RESID 156 (H): 0.388 -0.239 ----- -4.322 ----- -0.658 RESID 157 (H): 3.384 -0.045 ----- -3.292 ----- 0.499 RESID 158 (H): 6.210 ----- ----- -2.128 ----- -0.290 DATA CS_STAT_INFO N RMS: 3.185 ppm Count: 138 Average Difference: 0.033 +/- 3.196 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 146 Average Difference: 0.002 +/- 0.406 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: 3.198 ppm Count: 143 Average Difference: 2.742 +/- 1.652 ppm DATA CS_STAT_INFO CB RMS: 2.590 ppm Count: 120 Average Difference: 1.941 +/- 1.723 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 140 Average Difference: 0.137 +/- 0.589 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (D): HA 4.315 4.315 4.541 -0.226 RESID 4 (D): CA 51.714 51.714 55.073 -3.359 RESID 5 (D): N 120.880 120.880 116.902 3.978 RESID 5 (D): HA 4.454 4.454 4.506 -0.052 RESID 5 (D): CA 52.575 52.575 54.678 -2.103 RESID 5 (D): CB 38.724 38.724 40.513 -1.789 RESID 5 (D): H 8.277 8.277 8.300 -0.023 RESID 6 (D): N 120.876 120.876 118.021 2.855 RESID 6 (D): HA 4.482 4.482 4.630 -0.147 RESID 6 (D): CA 52.962 52.962 53.420 -0.459 RESID 6 (D): CB 38.558 38.558 41.743 -3.185 RESID 6 (D): H 8.497 8.497 7.895 0.602 RESID 7 (F): N 122.789 122.789 120.156 2.633 RESID 7 (F): HA 4.109 4.109 4.291 -0.182 RESID 7 (F): CA 58.870 58.870 60.820 -1.950 RESID 7 (F): CB 36.667 36.667 39.499 -2.832 RESID 7 (F): H 8.337 8.337 8.694 -0.357 RESID 8 (Q): N 116.255 116.255 119.427 -3.172 RESID 8 (Q): HA 3.749 3.749 3.817 -0.068 RESID 8 (Q): CA 55.726 55.726 59.632 -3.906 RESID 8 (Q): CB 24.788 24.788 28.054 -3.266 RESID 8 (Q): H 8.488 8.488 8.669 -0.181 RESID 9 (N): N 118.242 118.242 117.846 0.396 RESID 9 (N): HA 4.314 4.314 4.325 -0.011 RESID 9 (N): CA 53.575 53.575 56.330 -2.755 RESID 9 (N): CB 36.253 36.253 38.360 -2.107 RESID 9 (N): H 7.801 7.801 7.777 0.024 RESID 10 (F): N 124.982 124.982 121.193 3.789 RESID 10 (F): HA 3.454 3.454 3.732 -0.278 RESID 10 (F): CA 58.994 58.994 60.879 -1.885 RESID 10 (F): CB 35.035 35.035 38.195 -3.160 RESID 10 (F): H 6.924 6.924 6.840 0.084 RESID 11 (V): N 118.513 118.513 118.518 -0.005 RESID 11 (V): HA 2.834 2.834 3.004 -0.170 RESID 11 (V): CA 64.231 64.231 66.495 -2.264 RESID 11 (V): CB 30.078 30.078 31.338 -1.260 RESID 11 (V): H 7.448 7.448 7.815 -0.367 RESID 12 (A): N 119.214 119.214 120.969 -1.755 RESID 12 (A): HA 3.884 3.884 3.814 0.070 RESID 12 (A): CA 52.426 52.426 55.609 -3.183 RESID 12 (A): CB 15.649 15.649 17.952 -2.303 RESID 12 (A): H 8.028 8.028 8.362 -0.334 RESID 13 (T): N 116.435 116.435 116.248 0.187 RESID 13 (T): HA 3.624 3.624 3.803 -0.179 RESID 13 (T): CA 64.041 64.041 66.531 -2.490 RESID 13 (T): CB 65.118 65.118 68.631 -3.513 RESID 13 (T): H 7.638 7.638 7.643 -0.005 RESID 14 (L): N 126.284 126.284 121.832 4.452 RESID 14 (L): HA 3.630 3.630 3.736 -0.106 RESID 14 (L): CA 55.487 55.487 57.975 -2.488 RESID 14 (L): CB 38.852 38.852 41.233 -2.381 RESID 14 (L): H 7.975 7.975 7.482 0.493 RESID 15 (E): N 116.145 116.145 118.163 -2.018 RESID 15 (E): HA 3.817 3.817 3.879 -0.062 RESID 15 (E): CA 56.394 56.394 59.756 -3.362 RESID 15 (E): CB 26.908 26.908 29.050 -2.142 RESID 15 (E): H 8.503 8.503 8.512 -0.009 RESID 16 (S): N 114.452 114.452 114.341 0.111 RESID 16 (S): HA 4.196 4.196 4.192 0.004 RESID 16 (S): CA 58.515 58.515 61.231 -2.716 RESID 16 (S): CB 60.155 60.155 63.017 -2.862 RESID 16 (S): H 7.643 7.643 7.949 -0.306 RESID 17 (F): N 124.020 124.020 122.373 1.647 RESID 17 (F): HA 3.824 3.824 4.094 -0.270 RESID 17 (F): CA 59.335 59.335 61.073 -1.738 RESID 17 (F): CB 36.854 36.854 38.710 -1.856 RESID 17 (F): H 8.082 8.082 8.016 0.066 RESID 18 (K): N 116.570 116.570 117.950 -1.380 RESID 18 (K): HA 3.947 3.947 4.117 -0.170 RESID 18 (K): CA 56.855 56.855 59.019 -2.164 RESID 18 (K): CB 29.452 29.452 31.907 -2.455 RESID 18 (K): H 7.849 7.849 7.826 0.023 RESID 19 (D): N 116.332 116.332 119.537 -3.205 RESID 19 (D): HA 4.539 4.539 4.528 0.011 RESID 19 (D): CA 52.157 52.157 55.590 -3.433 RESID 19 (D): CB 38.703 38.703 41.399 -2.696 RESID 19 (D): H 7.276 7.276 7.626 -0.350 RESID 20 (L): N 119.769 119.769 117.738 2.031 RESID 20 (L): HA 4.399 4.399 4.463 -0.064 RESID 20 (L): CA 50.999 50.999 55.447 -4.448 RESID 20 (L): H 7.226 7.226 7.496 -0.270 RESID 21 (K): N 126.041 126.041 118.934 7.107 RESID 21 (K): HA 4.063 4.063 4.742 -0.679 RESID 21 (K): CA 56.849 56.849 55.952 0.897 RESID 21 (K): CB 31.634 31.634 31.285 0.349 RESID 21 (K): H 9.203 9.203 8.563 0.640 RESID 22 (S): N 109.885 109.885 114.830 -4.945 RESID 22 (S): HA 4.322 4.322 4.520 -0.198 RESID 22 (S): CA 55.254 55.254 58.044 -2.790 RESID 22 (S): CB 62.254 62.254 63.903 -1.649 RESID 22 (S): H 8.607 8.607 7.789 0.818 RESID 23 (G): N 106.286 106.286 109.544 -3.258 RESID 23 (G): CA 43.980 43.980 45.056 -1.076 RESID 23 (G): H 6.619 6.619 8.721 -2.102 RESID 24 (I): N 118.883 118.883 119.588 -0.705 RESID 24 (I): HA 3.984 3.984 4.848 -0.864 RESID 24 (I): CA 59.167 59.167 60.983 -1.815 RESID 24 (I): CB 39.646 39.646 42.058 -2.412 RESID 24 (I): H 7.929 7.929 7.471 0.458 RESID 25 (S): N 117.952 117.952 119.477 -1.525 RESID 25 (S): HA 5.093 5.093 4.491 0.602 RESID 25 (S): CA 52.534 52.534 56.921 -4.387 RESID 25 (S): CB 61.938 61.938 64.452 -2.514 RESID 25 (S): H 5.660 5.660 8.410 -2.750 RESID 26 (G): N 120.266 120.266 114.363 5.903 RESID 26 (G): CA 45.487 45.487 47.291 -1.804 RESID 26 (G): H 8.596 8.596 8.840 -0.244 RESID 27 (S): N 120.500 120.500 117.181 3.319 RESID 27 (S): HA 4.410 4.410 4.090 0.320 RESID 27 (S): CA 58.793 58.793 62.028 -3.235 RESID 27 (S): CB 62.224 62.224 62.756 -0.532 RESID 27 (S): H 9.846 9.846 8.521 1.325 RESID 28 (R): N 123.779 123.779 120.603 3.176 RESID 28 (R): HA 3.885 3.885 3.933 -0.048 RESID 28 (R): CA 56.840 56.840 58.963 -2.123 RESID 28 (R): CB 28.114 28.114 29.324 -1.210 RESID 28 (R): H 8.034 8.034 7.757 0.277 RESID 29 (I): N 120.700 120.700 120.388 0.312 RESID 29 (I): HA 3.472 3.472 3.622 -0.150 RESID 29 (I): CA 64.629 64.629 65.339 -0.710 RESID 29 (I): CB 35.668 35.668 37.434 -1.766 RESID 29 (I): H 8.374 8.374 8.016 0.358 RESID 30 (K): N 124.209 124.209 120.648 3.561 RESID 30 (K): HA 4.028 4.028 3.907 0.121 RESID 30 (K): CA 57.401 57.401 60.357 -2.956 RESID 30 (K): CB 29.280 29.280 32.262 -2.982 RESID 30 (K): H 8.231 8.231 8.423 -0.192 RESID 31 (K): N 120.422 120.422 119.504 0.918 RESID 31 (K): HA 4.038 4.038 4.060 -0.022 RESID 31 (K): CA 57.618 57.618 59.380 -1.762 RESID 31 (K): CB 30.169 30.169 32.051 -1.882 RESID 31 (K): H 7.449 7.449 7.774 -0.325 RESID 32 (L): N 118.348 118.348 119.509 -1.161 RESID 32 (L): HA 4.061 4.061 4.159 -0.098 RESID 32 (L): CA 55.410 55.410 58.785 -3.375 RESID 32 (L): CB 39.782 39.782 41.552 -1.770 RESID 32 (L): H 8.186 8.186 8.163 0.023 RESID 33 (T): N 116.500 116.500 115.565 0.935 RESID 33 (T): HA 3.662 3.662 3.931 -0.269 RESID 33 (T): CA 64.726 64.726 67.609 -2.883 RESID 33 (T): CB 66.097 66.097 68.413 -2.316 RESID 33 (T): H 8.066 8.066 8.643 -0.577 RESID 34 (T): N 119.029 119.029 117.534 1.495 RESID 34 (T): HA 3.759 3.759 3.954 -0.195 RESID 34 (T): CA 64.291 64.291 66.129 -1.838 RESID 34 (T): CB 66.733 66.733 68.834 -2.101 RESID 34 (T): H 8.685 8.685 8.062 0.623 RESID 35 (Y): N 120.298 120.298 122.459 -2.161 RESID 35 (Y): HA 4.202 4.202 4.125 0.077 RESID 35 (Y): CA 60.154 60.154 61.840 -1.686 RESID 35 (Y): CB 36.010 36.010 38.193 -2.183 RESID 35 (Y): H 7.663 7.663 8.232 -0.569 RESID 36 (A): N 121.480 121.480 122.162 -0.682 RESID 36 (A): HA 3.912 3.912 4.064 -0.152 RESID 36 (A): CA 53.136 53.136 55.094 -1.958 RESID 36 (A): CB 14.873 14.873 18.377 -3.504 RESID 36 (A): H 8.543 8.543 8.572 -0.029 RESID 37 (L): N 120.767 120.767 119.273 1.494 RESID 37 (L): HA 4.103 4.103 4.000 0.103 RESID 37 (L): CA 54.840 54.840 58.530 -3.690 RESID 37 (L): CB 40.182 40.182 42.110 -1.928 RESID 37 (L): H 8.351 8.351 8.206 0.145 RESID 38 (D): N 119.008 119.008 117.998 1.010 RESID 38 (D): HA 4.456 4.456 4.211 0.245 RESID 38 (D): CA 52.140 52.140 56.088 -3.948 RESID 38 (D): CB 38.899 38.899 41.057 -2.158 RESID 38 (D): H 7.557 7.557 8.027 -0.470 RESID 39 (H): N 118.142 118.142 117.115 1.027 RESID 39 (H): HA 4.625 4.625 4.663 -0.038 RESID 39 (H): CA 52.146 52.146 55.057 -2.911 RESID 39 (H): CB 25.506 25.506 29.947 -4.441 RESID 39 (H): H 7.094 7.094 7.781 -0.687 RESID 40 (I): N 121.885 121.885 122.262 -0.377 RESID 40 (I): HA 3.426 3.426 3.887 -0.461 RESID 40 (I): CA 62.593 62.593 60.959 1.634 RESID 40 (I): CB 36.173 36.173 37.399 -1.226 RESID 40 (I): H 7.630 7.630 8.218 -0.588 RESID 41 (D): N 114.814 114.814 118.256 -3.442 RESID 41 (D): HA 4.186 4.186 4.587 -0.401 RESID 41 (D): CA 54.016 54.016 54.431 -0.415 RESID 41 (D): CB 36.836 36.836 40.448 -3.612 RESID 41 (D): H 8.433 8.433 8.521 -0.088 RESID 42 (I): N 113.793 113.793 112.214 1.579 RESID 42 (I): HA 4.712 4.712 4.581 0.131 RESID 42 (I): CA 58.241 58.241 60.433 -2.192 RESID 42 (I): CB 34.896 34.896 38.294 -3.398 RESID 42 (I): H 7.447 7.447 7.292 0.155 RESID 43 (E): N 120.845 120.845 122.893 -2.048 RESID 43 (E): HA 4.046 4.046 4.155 -0.109 RESID 43 (E): CA 56.768 56.768 59.680 -2.912 RESID 43 (E): CB 24.017 24.017 28.728 -4.711 RESID 43 (E): H 8.195 8.195 8.017 0.178 RESID 44 (S): N 113.781 113.781 116.121 -2.340 RESID 44 (S): HA 3.944 3.944 4.147 -0.203 RESID 44 (S): CA 59.590 59.590 62.065 -2.475 RESID 44 (S): CB 59.878 59.878 62.914 -3.036 RESID 44 (S): H 8.728 8.728 8.551 0.177 RESID 45 (K): N 121.258 121.258 119.983 1.275 RESID 45 (K): HA 4.079 4.079 4.013 0.066 RESID 45 (K): CA 56.190 56.190 58.936 -2.746 RESID 45 (K): CB 30.477 30.477 31.412 -0.935 RESID 45 (K): H 7.329 7.329 8.406 -1.077 RESID 46 (I): N 121.022 121.022 121.705 -0.683 RESID 46 (I): HA 3.363 3.363 3.751 -0.388 RESID 46 (I): CA 63.257 63.257 65.033 -1.776 RESID 46 (I): CB 36.892 36.892 37.644 -0.752 RESID 46 (I): H 7.360 7.360 7.992 -0.632 RESID 47 (I): N 118.543 118.543 119.488 -0.945 RESID 47 (I): HA 3.739 3.739 3.633 0.106 RESID 47 (I): CA 58.657 58.657 64.209 -5.552 RESID 47 (I): CB 32.128 32.128 36.394 -4.266 RESID 47 (I): H 9.378 9.378 8.223 1.155 RESID 48 (S): N 113.001 113.001 115.248 -2.247 RESID 48 (S): HA 4.016 4.016 4.178 -0.162 RESID 48 (S): CA 59.574 59.574 62.367 -2.793 RESID 48 (S): CB 60.341 60.341 62.986 -2.645 RESID 48 (S): H 7.382 7.382 8.670 -1.288 RESID 49 (L): N 120.059 120.059 123.061 -3.002 RESID 49 (L): HA 4.170 4.170 4.184 -0.014 RESID 49 (L): CA 55.666 55.666 58.418 -2.752 RESID 49 (L): CB 39.750 39.750 42.089 -2.339 RESID 49 (L): H 7.477 7.477 8.292 -0.815 RESID 50 (I): N 115.429 115.429 117.520 -2.091 RESID 50 (I): HA 4.093 4.093 3.466 0.627 RESID 50 (I): CA 62.804 62.804 65.019 -2.215 RESID 50 (I): H 8.081 8.081 7.865 0.216 RESID 51 (I): N 125.106 125.106 122.045 3.061 RESID 51 (I): HA 3.455 3.455 3.588 -0.133 RESID 51 (I): CA 64.148 64.148 66.108 -1.960 RESID 51 (I): CB 35.719 35.719 37.709 -1.990 RESID 51 (I): H 8.194 8.194 8.083 0.111 RESID 52 (D): N 119.519 119.519 119.304 0.215 RESID 52 (D): HA 4.244 4.244 4.332 -0.088 RESID 52 (D): CA 54.984 54.984 58.077 -3.093 RESID 52 (D): CB 37.865 37.865 41.047 -3.182 RESID 52 (D): H 7.850 7.850 8.280 -0.430 RESID 53 (Y): N 118.402 118.402 120.407 -2.005 RESID 53 (Y): HA 3.892 3.892 4.211 -0.319 RESID 53 (Y): CA 59.745 59.745 61.172 -1.427 RESID 53 (Y): CB 35.864 35.864 38.555 -2.691 RESID 53 (Y): H 8.260 8.260 8.645 -0.385 RESID 54 (S): N 111.626 111.626 116.448 -4.822 RESID 54 (S): HA 4.058 4.058 4.225 -0.167 RESID 54 (S): CA 58.733 58.733 61.043 -2.310 RESID 54 (S): CB 62.430 62.430 63.547 -1.117 RESID 54 (S): H 7.316 7.316 8.050 -0.734 RESID 55 (R): N 114.937 114.937 122.215 -7.278 RESID 55 (R): HA 4.172 4.172 4.071 0.101 RESID 55 (R): CA 56.273 56.273 57.906 -1.633 RESID 55 (R): CB 28.250 28.250 29.407 -1.157 RESID 55 (R): H 7.901 7.901 7.677 0.224 RESID 56 (L): N 116.307 116.307 120.091 -3.784 RESID 56 (L): HA 4.203 4.203 3.949 0.254 RESID 56 (L): CA 52.800 52.800 57.212 -4.412 RESID 56 (L): CB 40.868 40.868 42.033 -1.165 RESID 56 (L): H 7.802 7.802 7.947 -0.145 RESID 57 (C): N 119.062 119.062 114.378 4.684 RESID 57 (C): HA 4.240 4.240 4.415 -0.175 RESID 57 (C): CA 53.750 53.750 56.750 -3.000 RESID 57 (C): CB 22.076 22.076 27.549 -5.473 RESID 57 (C): H 7.717 7.717 7.319 0.398 RESID 58 (P): HA 4.345 4.345 4.446 -0.101 RESID 58 (P): CA 60.482 60.482 62.570 -2.088 RESID 58 (P): CB 30.160 30.160 32.429 -2.269 RESID 59 (D): N 123.671 123.671 118.903 4.768 RESID 59 (D): HA 3.917 3.917 4.101 -0.184 RESID 59 (D): CA 55.814 55.814 58.037 -2.223 RESID 59 (D): CB 36.924 36.924 40.072 -3.148 RESID 59 (D): H 8.696 8.696 8.912 -0.216 RESID 60 (S): N 110.600 110.600 115.198 -4.598 RESID 60 (S): HA 4.103 4.103 4.060 0.043 RESID 60 (S): CA 57.379 57.379 62.197 -4.818 RESID 60 (S): CB 61.562 61.562 62.566 -1.004 RESID 60 (S): H 8.119 8.119 8.550 -0.431 RESID 61 (H): N 122.391 122.391 120.301 2.090 RESID 61 (H): HA 4.633 4.633 4.274 0.359 RESID 61 (H): CA 54.714 54.714 58.683 -3.969 RESID 61 (H): CB 29.942 29.942 29.521 0.421 RESID 61 (H): H 8.123 8.123 7.985 0.138 RESID 62 (K): N 121.665 121.665 119.911 1.754 RESID 62 (K): HA 3.695 3.695 3.935 -0.240 RESID 62 (K): CA 55.760 55.760 59.834 -4.074 RESID 62 (K): CB 30.296 30.296 32.117 -1.821 RESID 62 (K): H 7.512 7.512 8.223 -0.711 RESID 63 (L): N 117.792 117.792 120.367 -2.575 RESID 63 (L): HA 3.458 3.458 3.892 -0.434 RESID 63 (L): CA 56.625 56.625 57.828 -1.203 RESID 63 (L): CB 38.049 38.049 41.366 -3.317 RESID 63 (L): H 8.136 8.136 8.424 -0.288 RESID 64 (G): N 105.340 105.340 105.141 0.199 RESID 64 (G): CA 45.547 45.547 47.292 -1.745 RESID 64 (G): H 8.616 8.616 7.800 0.816 RESID 65 (S): N 117.745 117.745 118.178 -0.433 RESID 65 (S): HA 4.265 4.265 3.961 0.304 RESID 65 (S): CA 58.998 58.998 61.898 -2.900 RESID 65 (S): CB 67.350 67.350 63.135 4.215 RESID 65 (S): H 7.894 7.894 8.471 -0.577 RESID 66 (L): N 124.161 124.161 122.812 1.349 RESID 66 (L): HA 4.301 4.301 4.001 0.300 RESID 66 (L): CA 54.055 54.055 58.293 -4.238 RESID 66 (L): CB 38.107 38.107 41.469 -3.362 RESID 66 (L): H 7.407 7.407 8.092 -0.685 RESID 67 (Y): N 121.466 121.466 117.613 3.853 RESID 67 (Y): HA 4.544 4.544 4.229 0.315 RESID 67 (Y): CA 53.439 53.439 59.941 -6.502 RESID 67 (Y): CB 34.181 34.181 37.459 -3.278 RESID 67 (Y): H 8.001 8.001 7.714 0.287 RESID 68 (I): N 121.357 121.357 120.259 1.098 RESID 68 (I): HA 3.235 3.235 3.583 -0.348 RESID 68 (I): CA 64.382 64.382 66.107 -1.725 RESID 68 (I): CB 36.080 36.080 37.861 -1.781 RESID 68 (I): H 7.811 7.811 7.839 -0.028 RESID 69 (I): N 117.955 117.955 119.535 -1.580 RESID 69 (I): HA 3.349 3.349 3.489 -0.140 RESID 69 (I): CA 63.413 63.413 65.589 -2.176 RESID 69 (I): CB 35.919 35.919 37.420 -1.501 RESID 69 (I): H 6.886 6.886 8.574 -1.688 RESID 70 (D): N 118.932 118.932 120.339 -1.407 RESID 70 (D): HA 4.396 4.396 4.024 0.372 RESID 70 (D): CA 56.035 56.035 57.903 -1.868 RESID 70 (D): CB 41.589 41.589 40.916 0.673 RESID 70 (D): H 9.100 9.100 8.378 0.722 RESID 71 (S): N 110.354 110.354 115.561 -5.207 RESID 71 (S): HA 4.104 4.104 4.176 -0.072 RESID 71 (S): CA 58.746 58.746 61.568 -2.822 RESID 71 (S): CB 61.136 61.136 63.033 -1.897 RESID 71 (S): H 7.938 7.938 7.721 0.217 RESID 72 (I): N 117.565 117.565 120.967 -3.402 RESID 72 (I): HA 3.265 3.265 3.543 -0.278 RESID 72 (I): CA 63.649 63.649 65.094 -1.445 RESID 72 (I): CB 35.764 35.764 37.451 -1.687 RESID 72 (I): H 7.912 7.912 7.788 0.124 RESID 73 (G): N 107.350 107.350 107.690 -0.340 RESID 73 (G): CA 44.747 44.747 47.110 -2.363 RESID 73 (G): H 8.847 8.847 8.510 0.337 RESID 74 (R): N 118.068 118.068 122.139 -4.071 RESID 74 (R): HA 3.950 3.950 3.728 0.222 RESID 74 (R): CA 59.172 59.172 59.753 -0.581 RESID 74 (R): CB 27.672 27.672 30.085 -2.413 RESID 74 (R): H 8.705 8.705 7.932 0.773 RESID 75 (A): N 123.817 123.817 122.059 1.758 RESID 75 (A): HA 4.216 4.216 4.023 0.193 RESID 75 (A): CA 52.862 52.862 55.301 -2.439 RESID 75 (A): CB 15.401 15.401 18.477 -3.076 RESID 75 (A): H 7.673 7.673 7.917 -0.244 RESID 76 (Y): N 119.918 119.918 119.449 0.469 RESID 76 (Y): HA 4.537 4.537 4.272 0.265 RESID 76 (Y): CA 55.093 55.093 60.075 -4.982 RESID 76 (Y): CB 33.803 33.803 37.582 -3.779 RESID 76 (Y): H 8.659 8.659 8.584 0.075 RESID 77 (L): N 123.387 123.387 120.457 2.930 RESID 77 (L): HA 3.814 3.814 3.892 -0.078 RESID 77 (L): CA 55.175 55.175 58.815 -3.640 RESID 77 (L): CB 39.874 39.874 41.896 -2.022 RESID 77 (L): H 8.756 8.756 8.858 -0.102 RESID 78 (D): N 120.181 120.181 118.365 1.816 RESID 78 (D): HA 4.295 4.295 4.274 0.021 RESID 78 (D): CA 54.803 54.803 57.631 -2.828 RESID 78 (D): CB 37.823 37.823 40.521 -2.698 RESID 78 (D): H 7.891 7.891 8.150 -0.259 RESID 79 (E): N 120.503 120.503 119.029 1.474 RESID 79 (E): HA 4.018 4.018 4.054 -0.036 RESID 79 (E): CA 56.474 56.474 59.186 -2.712 RESID 79 (E): CB 27.204 27.204 29.370 -2.166 RESID 79 (E): H 7.502 7.502 8.424 -0.922 RESID 80 (T): N 111.013 111.013 115.629 -4.616 RESID 80 (T): HA 4.151 4.151 4.012 0.139 RESID 80 (T): CA 61.984 61.984 65.251 -3.267 RESID 80 (T): CB 67.420 67.420 68.615 -1.195 RESID 80 (T): H 7.883 7.883 7.997 -0.114 RESID 81 (R): N 120.172 120.172 121.052 -0.880 RESID 81 (R): HA 4.079 4.079 4.094 -0.015 RESID 81 (R): CA 55.137 55.137 58.969 -3.832 RESID 81 (R): H 7.471 7.471 8.525 -1.054 RESID 82 (S): N 113.571 113.571 112.124 1.447 RESID 82 (S): HA 4.329 4.329 4.269 0.060 RESID 82 (S): CA 56.193 56.193 60.839 -4.646 RESID 82 (S): CB 72.312 72.312 63.319 8.993 RESID 82 (S): H 7.744 7.744 7.972 -0.228 RESID 83 (N): N 119.990 119.990 117.146 2.844 RESID 83 (N): HA 4.742 4.742 4.924 -0.182 RESID 83 (N): CA 50.163 50.163 53.766 -3.603 RESID 83 (N): H 7.792 7.792 7.961 -0.169 RESID 84 (S): N 116.799 116.799 113.984 2.815 RESID 84 (S): HA 4.291 4.291 4.596 -0.305 RESID 84 (S): CA 56.325 56.325 58.244 -1.919 RESID 84 (S): H 8.352 8.352 8.131 0.221 RESID 85 (N): N 120.087 120.087 120.381 -0.294 RESID 85 (N): HA 4.667 4.667 4.837 -0.170 RESID 85 (N): CA 50.808 50.808 51.491 -0.683 RESID 85 (N): H 8.362 8.362 8.485 -0.123 RESID 86 (S): N 116.068 116.068 118.944 -2.876 RESID 86 (S): HA 4.362 4.362 4.239 0.123 RESID 86 (S): CA 55.853 55.853 59.593 -3.740 RESID 86 (S): H 8.102 8.102 7.958 0.144 RESID 87 (S): N 117.615 117.615 119.186 -1.571 RESID 87 (S): HA 4.302 4.302 4.572 -0.270 RESID 87 (S): CA 55.608 55.608 58.688 -3.080 RESID 87 (S): H 8.269 8.269 8.180 0.089 RESID 88 (S): N 122.455 122.455 117.453 5.002 RESID 88 (S): CA 53.710 53.710 57.966 -4.256 RESID 88 (S): H 8.377 8.377 8.055 0.323 RESID 89 (N): N 115.430 115.430 120.616 -5.186 RESID 89 (N): CA 58.900 58.900 53.550 5.350 RESID 89 (N): H 8.141 8.141 8.774 -0.633 RESID 90 (K): N 128.071 128.071 119.152 8.919 RESID 90 (K): CA 55.381 55.381 53.418 1.963 RESID 90 (K): H 7.961 7.961 7.484 0.477 RESID 91 (P): HA 3.405 3.405 4.320 -0.915 RESID 91 (P): CA 60.621 60.621 62.436 -1.815 RESID 91 (P): CB 28.693 28.693 32.138 -3.445 RESID 92 (G): N 112.403 112.403 108.036 4.367 RESID 92 (G): CA 43.305 43.305 45.807 -2.502 RESID 92 (G): H 10.139 10.139 8.989 1.150 RESID 93 (T): N 106.254 106.254 112.163 -5.909 RESID 93 (T): HA 4.527 4.527 5.065 -0.538 RESID 93 (T): CA 56.663 56.663 59.789 -3.127 RESID 93 (T): CB 70.927 70.927 70.507 0.420 RESID 93 (T): H 7.180 7.180 7.366 -0.186 RESID 94 (C): N 121.465 121.465 120.364 1.101 RESID 94 (C): HA 3.450 3.450 3.816 -0.366 RESID 94 (C): CA 60.867 60.867 63.658 -2.791 RESID 94 (C): CB 25.246 25.246 27.260 -2.014 RESID 94 (C): H 8.777 8.777 8.590 0.187 RESID 95 (A): N 119.619 119.619 122.841 -3.222 RESID 95 (A): HA 3.842 3.842 3.788 0.054 RESID 95 (A): CA 52.745 52.745 55.587 -2.842 RESID 95 (A): CB 15.704 15.704 17.834 -2.130 RESID 95 (A): H 8.392 8.392 8.215 0.177 RESID 96 (H): N 118.081 118.081 120.061 -1.980 RESID 96 (H): HA 4.206 4.206 4.164 0.042 RESID 96 (H): CA 57.691 57.691 59.354 -1.663 RESID 96 (H): CB 27.084 27.084 29.785 -2.701 RESID 96 (H): H 7.631 7.631 8.005 -0.374 RESID 97 (A): N 123.652 123.652 123.084 0.568 RESID 97 (A): HA 3.941 3.941 4.111 -0.170 RESID 97 (A): CA 53.158 53.158 55.364 -2.206 RESID 97 (A): CB 17.664 17.664 18.518 -0.855 RESID 97 (A): H 7.347 7.347 7.619 -0.272 RESID 98 (I): N 115.278 115.278 118.712 -3.434 RESID 98 (I): HA 3.524 3.524 3.150 0.374 RESID 98 (I): CA 62.983 62.983 65.677 -2.694 RESID 98 (I): CB 35.667 35.667 37.253 -1.586 RESID 98 (I): H 7.916 7.916 8.655 -0.739 RESID 99 (N): N 120.684 120.684 118.123 2.561 RESID 99 (N): HA 4.404 4.404 4.211 0.193 RESID 99 (N): CA 54.139 54.139 56.423 -2.284 RESID 99 (N): CB 36.245 36.245 38.033 -1.788 RESID 99 (N): H 7.978 7.978 7.829 0.149 RESID 100 (T): N 117.791 117.791 117.306 0.485 RESID 100 (T): HA 3.630 3.630 3.947 -0.317 RESID 100 (T): CA 63.899 63.899 66.589 -2.690 RESID 100 (T): CB 66.038 66.038 68.521 -2.483 RESID 100 (T): H 8.295 8.295 8.043 0.252 RESID 101 (L): HA 3.718 3.718 3.804 -0.086 RESID 101 (L): CA 54.425 54.425 58.095 -3.670 RESID 101 (L): CB 41.188 41.188 41.590 -0.402 RESID 101 (L): H 7.825 7.825 8.345 -0.520 RESID 102 (G): N 105.767 105.767 103.501 2.266 RESID 102 (G): CA 45.341 45.341 46.672 -1.331 RESID 102 (G): H 8.591 8.591 7.969 0.622 RESID 103 (E): N 116.366 116.366 119.603 -3.237 RESID 103 (E): HA 4.067 4.067 4.325 -0.258 RESID 103 (E): CA 55.446 55.446 57.854 -2.408 RESID 103 (E): CB 27.377 27.377 30.178 -2.801 RESID 103 (E): H 7.471 7.471 7.837 -0.366 RESID 104 (V): N 108.377 108.377 112.883 -4.506 RESID 104 (V): HA 4.756 4.756 4.453 0.303 RESID 104 (V): CA 57.855 57.855 62.627 -4.772 RESID 104 (V): CB 30.878 30.878 33.625 -2.747 RESID 104 (V): H 7.016 7.016 7.794 -0.778 RESID 105 (I): N 123.784 123.784 122.902 0.882 RESID 105 (I): HA 3.754 3.754 3.651 0.103 RESID 105 (I): CA 58.400 58.400 64.684 -6.284 RESID 105 (I): CB 35.411 35.411 38.115 -2.704 RESID 105 (I): H 7.197 7.197 8.689 -1.492 RESID 106 (Q): N 121.117 121.117 118.719 2.398 RESID 106 (Q): HA 3.655 3.655 3.833 -0.178 RESID 106 (Q): CA 58.334 58.334 59.296 -0.962 RESID 106 (Q): CB 26.892 26.892 27.265 -0.373 RESID 106 (Q): H 8.549 8.549 8.654 -0.105 RESID 107 (E): N 122.716 122.716 121.496 1.220 RESID 107 (E): HA 3.837 3.837 4.055 -0.218 RESID 107 (E): CA 56.588 56.588 58.595 -2.007 RESID 107 (E): CB 26.534 26.534 28.895 -2.361 RESID 107 (E): H 7.762 7.762 8.024 -0.262 RESID 108 (L): N 116.615 116.615 121.125 -4.510 RESID 108 (L): HA 3.979 3.979 3.924 0.055 RESID 108 (L): CA 54.794 54.794 57.941 -3.147 RESID 108 (L): CB 38.497 38.497 41.653 -3.156 RESID 108 (L): H 8.016 8.016 7.746 0.270 RESID 109 (L): N 118.708 118.708 118.766 -0.058 RESID 109 (L): HA 3.840 3.840 3.773 0.067 RESID 109 (L): CA 55.726 55.726 58.532 -2.806 RESID 109 (L): CB 41.322 41.322 41.512 -0.190 RESID 109 (L): H 8.801 8.801 8.589 0.212 RESID 110 (S): N 114.083 114.083 114.219 -0.136 RESID 110 (S): HA 3.848 3.848 3.552 0.296 RESID 110 (S): CA 60.127 60.127 61.339 -1.212 RESID 110 (S): CB 60.300 60.300 62.008 -1.708 RESID 110 (S): H 8.161 8.161 7.799 0.362 RESID 111 (D): N 120.151 120.151 122.885 -2.734 RESID 111 (D): HA 4.342 4.342 4.232 0.110 RESID 111 (D): CA 54.767 54.767 57.103 -2.336 RESID 111 (D): CB 39.744 39.744 40.268 -0.524 RESID 111 (D): H 7.614 7.614 8.034 -0.420 RESID 112 (A): N 116.927 116.927 122.361 -5.434 RESID 112 (A): HA 3.589 3.589 3.917 -0.328 RESID 112 (A): CA 52.723 52.723 55.244 -2.521 RESID 112 (A): CB 17.647 17.647 18.529 -0.882 RESID 112 (A): H 7.662 7.662 8.092 -0.430 RESID 113 (I): N 119.039 119.039 117.449 1.590 RESID 113 (I): HA 3.227 3.227 3.559 -0.332 RESID 113 (I): CA 63.680 63.680 64.606 -0.925 RESID 113 (I): CB 36.159 36.159 37.708 -1.549 RESID 113 (I): H 8.681 8.681 7.999 0.682 RESID 114 (A): N 120.055 120.055 121.775 -1.720 RESID 114 (A): HA 3.907 3.907 3.914 -0.007 RESID 114 (A): CA 52.588 52.588 54.569 -1.981 RESID 114 (A): CB 16.131 16.131 18.897 -2.766 RESID 114 (A): H 7.716 7.716 7.831 -0.115 RESID 115 (K): N 113.845 113.845 117.337 -3.492 RESID 115 (K): HA 4.083 4.083 4.027 0.056 RESID 115 (K): CA 53.955 53.955 57.508 -3.553 RESID 115 (K): CB 31.633 31.633 32.223 -0.590 RESID 115 (K): H 7.248 7.248 8.128 -0.880 RESID 116 (S): N 115.794 115.794 112.643 3.151 RESID 116 (S): HA 4.503 4.503 4.609 -0.106 RESID 116 (S): CA 57.848 57.848 58.346 -0.498 RESID 116 (S): CB 63.380 63.380 64.736 -1.355 RESID 116 (S): H 7.124 7.124 7.726 -0.602 RESID 117 (N): N 119.747 119.747 119.865 -0.118 RESID 117 (N): HA 4.522 4.522 4.869 -0.347 RESID 117 (N): CA 49.342 49.342 51.559 -2.217 RESID 117 (N): CB 35.282 35.282 40.036 -4.754 RESID 117 (N): H 8.457 8.457 8.128 0.329 RESID 118 (Q): N 117.591 117.591 119.848 -2.257 RESID 118 (Q): HA 3.777 3.777 3.901 -0.124 RESID 118 (Q): CA 57.184 57.184 60.483 -3.299 RESID 118 (Q): CB 31.541 31.541 28.525 3.016 RESID 118 (Q): H 8.418 8.418 8.847 -0.429 RESID 119 (D): N 119.281 119.281 117.847 1.434 RESID 119 (D): HA 4.290 4.290 4.410 -0.120 RESID 119 (D): CA 54.593 54.593 57.326 -2.733 RESID 119 (D): CB 38.903 38.903 39.894 -0.991 RESID 119 (D): H 7.973 7.973 8.697 -0.724 RESID 120 (H): N 118.871 118.871 119.413 -0.542 RESID 120 (H): HA 4.340 4.340 4.093 0.247 RESID 120 (H): CA 55.758 55.758 59.315 -3.557 RESID 120 (H): CB 27.728 27.728 29.919 -2.191 RESID 120 (H): H 8.702 8.702 8.622 0.080 RESID 121 (K): N 120.739 120.739 118.511 2.228 RESID 121 (K): HA 3.768 3.768 3.889 -0.121 RESID 121 (K): CA 59.685 59.685 59.750 -0.065 RESID 121 (K): CB 30.924 30.924 31.354 -0.430 RESID 121 (K): H 8.990 8.990 8.813 0.177 RESID 122 (E): N 117.889 117.889 119.540 -1.651 RESID 122 (E): HA 4.062 4.062 4.021 0.041 RESID 122 (E): CA 56.105 56.105 59.416 -3.311 RESID 122 (E): CB 26.691 26.691 29.155 -2.464 RESID 122 (E): H 7.615 7.615 8.057 -0.442 RESID 123 (K): N 119.139 119.139 119.092 0.047 RESID 123 (K): HA 3.959 3.959 4.101 -0.142 RESID 123 (K): CA 56.602 56.602 58.575 -1.972 RESID 123 (K): CB 30.223 30.223 31.809 -1.586 RESID 123 (K): H 7.550 7.550 7.693 -0.143 RESID 124 (I): N 123.103 123.103 119.694 3.409 RESID 124 (I): HA 3.226 3.226 3.529 -0.303 RESID 124 (I): CA 63.684 63.684 65.675 -1.991 RESID 124 (I): CB 34.743 34.743 37.479 -2.736 RESID 124 (I): H 8.356 8.356 7.848 0.508 RESID 125 (R): N 122.162 122.162 120.182 1.980 RESID 125 (R): HA 3.106 3.106 3.866 -0.760 RESID 125 (R): CA 58.024 58.024 59.356 -1.332 RESID 125 (R): CB 31.971 31.971 30.044 1.927 RESID 125 (R): H 7.988 7.988 7.837 0.151 RESID 126 (M): N 115.215 115.215 118.540 -3.325 RESID 126 (M): HA 3.973 3.973 4.071 -0.098 RESID 126 (M): CA 55.896 55.896 58.695 -2.799 RESID 126 (M): CB 29.856 29.856 32.345 -2.489 RESID 126 (M): H 7.455 7.455 7.814 -0.359 RESID 127 (L): N 122.351 122.351 121.226 1.125 RESID 127 (L): HA 3.552 3.552 3.660 -0.108 RESID 127 (L): CA 54.788 54.788 57.593 -2.805 RESID 127 (L): CB 39.278 39.278 41.097 -1.819 RESID 127 (L): H 7.479 7.479 7.855 -0.376 RESID 128 (L): HA 3.883 3.883 3.283 0.600 RESID 128 (L): CA 55.347 55.347 58.255 -2.909 RESID 128 (L): CB 38.809 38.809 41.096 -2.287 RESID 128 (L): H 7.841 7.841 7.672 0.169 RESID 129 (D): N 116.915 116.915 119.868 -2.953 RESID 129 (D): HA 4.387 4.387 4.519 -0.132 RESID 129 (D): CA 52.599 52.599 57.187 -4.588 RESID 129 (D): CB 37.866 37.866 40.752 -2.886 RESID 129 (D): H 7.034 7.034 7.617 -0.583 RESID 130 (I): N 124.155 124.155 119.950 4.205 RESID 130 (I): HA 3.643 3.643 3.621 0.022 RESID 130 (I): CA 63.376 63.376 65.041 -1.665 RESID 130 (I): CB 34.784 34.784 37.637 -2.853 RESID 130 (I): H 7.671 7.671 7.696 -0.025 RESID 131 (W): N 125.421 125.421 120.651 4.770 RESID 131 (W): H 8.831 8.831 7.838 0.993 RESID 142 (L): HA 7.439 7.439 4.356 3.083 RESID 143 (N): HA 4.483 4.483 4.269 0.214 RESID 143 (N): CA 51.737 51.737 56.843 -5.106 RESID 144 (A): N 121.013 121.013 121.851 -0.838 RESID 144 (A): HA 4.104 4.104 3.882 0.222 RESID 144 (A): CA 52.678 52.678 55.097 -2.419 RESID 144 (A): CB 15.376 15.376 18.528 -3.152 RESID 144 (A): H 8.212 8.212 8.206 0.006 RESID 145 (I): N 117.646 117.646 115.728 1.918 RESID 145 (I): HA 3.828 3.828 3.780 0.048 RESID 145 (I): CA 58.344 58.344 63.131 -4.787 RESID 145 (I): CB 37.142 37.142 36.599 0.543 RESID 145 (I): H 7.183 7.183 7.783 -0.600 RESID 146 (R): N 121.150 121.150 121.300 -0.150 RESID 146 (R): HA 3.902 3.902 3.880 0.022 RESID 146 (R): CA 58.465 58.465 59.262 -0.797 RESID 146 (R): CB 27.783 27.783 30.116 -2.333 RESID 146 (R): H 8.477 8.477 8.463 0.014 RESID 147 (S): N 111.836 111.836 115.920 -4.084 RESID 147 (S): HA 4.162 4.162 4.487 -0.325 RESID 147 (S): CA 58.642 58.642 58.303 0.339 RESID 147 (S): CB 60.972 60.972 62.641 -1.669 RESID 147 (S): H 8.187 8.187 7.930 0.257 RESID 148 (K): N 118.675 118.675 126.910 -8.235 RESID 148 (K): HA 4.138 4.138 3.983 0.155 RESID 148 (K): CA 56.017 56.017 59.601 -3.584 RESID 148 (K): CB 31.780 31.780 31.680 0.100 RESID 148 (K): H 7.837 7.837 8.435 -0.598 RESID 149 (C): N 113.256 113.256 118.263 -5.007 RESID 149 (C): HA 4.592 4.592 4.087 0.505 RESID 149 (C): CA 52.012 52.012 62.174 -10.162 RESID 149 (C): H 8.267 8.267 8.330 -0.063 RESID 150 (F): N 116.623 116.623 120.310 -3.687 RESID 150 (F): HA 4.944 4.944 3.998 0.946 RESID 150 (F): CA 54.409 54.409 61.994 -7.585 RESID 150 (F): CB 37.053 37.053 37.853 -0.800 RESID 150 (F): H 7.373 7.373 8.593 -1.220 RESID 151 (A): N 122.583 122.583 120.757 1.826 RESID 151 (A): HA 4.179 4.179 3.832 0.347 RESID 151 (A): CA 50.641 50.641 55.025 -4.384 RESID 151 (A): CB 15.939 15.939 18.513 -2.574 RESID 151 (A): H 7.710 7.710 8.632 -0.922 RESID 152 (M): N 118.250 118.250 116.970 1.280 RESID 152 (M): HA 4.262 4.262 4.121 0.141 RESID 152 (M): CA 53.482 53.482 58.739 -5.257 RESID 152 (M): CB 30.488 30.488 31.838 -1.350 RESID 152 (M): H 8.086 8.086 8.028 0.058 RESID 153 (D): N 121.780 121.780 119.387 2.393 RESID 153 (D): HA 4.478 4.478 4.320 0.158 RESID 153 (D): CA 51.626 51.626 57.020 -5.394 RESID 153 (D): CB 38.460 38.460 41.328 -2.869 RESID 153 (D): H 8.299 8.299 7.975 0.324 RESID 154 (L): N 122.337 122.337 119.688 2.649 RESID 154 (L): HA 4.108 4.108 3.918 0.190 RESID 154 (L): CA 52.853 52.853 57.354 -4.501 RESID 154 (L): CB 39.716 39.716 41.897 -2.180 RESID 154 (L): H 8.072 8.072 7.997 0.075 RESID 155 (E): N 119.995 119.995 117.998 1.997 RESID 155 (E): HA 3.995 3.995 3.998 -0.003 RESID 155 (E): CA 54.299 54.299 59.028 -4.729 RESID 155 (E): CB 27.634 27.634 30.241 -2.607 RESID 155 (E): H 8.151 8.151 7.476 0.675 RESID 156 (H): N 118.980 118.980 117.338 1.642 RESID 156 (H): HA 4.220 4.220 4.496 -0.276 RESID 156 (H): CA 53.443 53.443 56.684 -3.241 RESID 156 (H): H 8.007 8.007 7.827 0.180 RESID 157 (H): N 121.956 121.956 119.720 2.236 RESID 157 (H): HA 4.411 4.411 4.639 -0.228 RESID 157 (H): CA 53.252 53.252 55.226 -1.974 RESID 157 (H): H 8.580 8.580 8.156 0.424 RESID 158 (H): N 125.474 125.474 116.986 8.488 RESID 158 (H): CA 54.628 54.628 56.019 -1.391 RESID 158 (H): H 7.906 7.906 8.380 -0.473 N HA C CA CB H RESID 5 (D): 3.978 -0.052 ----- -2.103 -1.789 -0.023 RESID 6 (D): 2.855 -0.147 ----- -0.459 -3.185 0.602 RESID 7 (F): 2.633 -0.182 ----- -1.950 -2.832 -0.357 RESID 8 (Q): -3.172 -0.068 ----- -3.906 -3.266 -0.181 RESID 9 (N): 0.396 -0.011 ----- -2.755 -2.107 0.024 RESID 10 (F): 3.789 -0.278 ----- -1.885 -3.160 0.084 RESID 11 (V): -0.005 -0.170 ----- -2.264 -1.260 -0.367 RESID 12 (A): -1.755 0.070 ----- -3.183 -2.303 -0.334 RESID 13 (T): 0.187 -0.179 ----- -2.490 -3.513 -0.005 RESID 14 (L): 4.452 -0.106 ----- -2.488 -2.381 0.493 RESID 15 (E): -2.018 -0.062 ----- -3.362 -2.142 -0.009 RESID 16 (S): 0.111 0.004 ----- -2.716 -2.862 -0.306 RESID 17 (F): 1.647 -0.270 ----- -1.738 -1.856 0.066 RESID 18 (K): -1.380 -0.170 ----- -2.164 -2.455 0.023 RESID 19 (D): -3.205 0.011 ----- -3.433 -2.696 -0.350 RESID 20 (L): 2.031 -0.064 ----- -4.448 ----- -0.270 RESID 21 (K): 7.107 -0.679 ----- 0.897 0.349 0.640 RESID 22 (S): -4.945 -0.198 ----- -2.790 -1.649 0.818 RESID 23 (G): -3.258 ----- ----- -1.076 ----- -2.102 RESID 24 (I): -0.705 -0.864 ----- -1.815 -2.412 0.458 RESID 25 (S): -1.525 0.602 ----- -4.387 -2.514 -2.750 RESID 26 (G): 5.903 ----- ----- -1.804 ----- -0.244 RESID 27 (S): 3.319 0.320 ----- -3.235 -0.532 1.325 RESID 28 (R): 3.176 -0.048 ----- -2.123 -1.210 0.277 RESID 29 (I): 0.312 -0.150 ----- -0.710 -1.766 0.358 RESID 30 (K): 3.561 0.121 ----- -2.956 -2.982 -0.192 RESID 31 (K): 0.918 -0.022 ----- -1.762 -1.882 -0.325 RESID 32 (L): -1.161 -0.098 ----- -3.375 -1.770 0.023 RESID 33 (T): 0.935 -0.269 ----- -2.883 -2.316 -0.577 RESID 34 (T): 1.495 -0.195 ----- -1.838 -2.101 0.623 RESID 35 (Y): -2.161 0.077 ----- -1.686 -2.183 -0.569 RESID 36 (A): -0.682 -0.152 ----- -1.958 -3.504 -0.029 RESID 37 (L): 1.494 0.103 ----- -3.690 -1.928 0.145 RESID 38 (D): 1.010 0.245 ----- -3.948 -2.158 -0.470 RESID 39 (H): 1.027 -0.038 ----- -2.911 -4.441 -0.687 RESID 40 (I): -0.377 -0.461 ----- 1.634 -1.226 -0.588 RESID 41 (D): -3.442 -0.401 ----- -0.415 -3.612 -0.088 RESID 42 (I): 1.579 0.131 ----- -2.192 -3.398 0.155 RESID 43 (E): -2.048 -0.109 ----- -2.912 -4.711 0.178 RESID 44 (S): -2.340 -0.203 ----- -2.475 -3.036 0.177 RESID 45 (K): 1.275 0.066 ----- -2.746 -0.935 -1.077 RESID 46 (I): -0.683 -0.388 ----- -1.776 -0.752 -0.632 RESID 47 (I): -0.945 0.106 ----- -5.552 -4.266 1.155 RESID 48 (S): -2.247 -0.162 ----- -2.793 -2.645 -1.288 RESID 49 (L): -3.002 -0.014 ----- -2.752 -2.339 -0.815 RESID 50 (I): -2.091 0.627 ----- -2.215 ----- 0.216 RESID 51 (I): 3.061 -0.133 ----- -1.960 -1.990 0.111 RESID 52 (D): 0.215 -0.088 ----- -3.093 -3.182 -0.430 RESID 53 (Y): -2.005 -0.319 ----- -1.427 -2.691 -0.385 RESID 54 (S): -4.822 -0.167 ----- -2.310 -1.117 -0.734 RESID 55 (R): -7.278 0.101 ----- -1.633 -1.157 0.224 RESID 56 (L): -3.784 0.254 ----- -4.412 -1.165 -0.145 RESID 57 (C): 4.684 -0.175 ----- -3.000 -5.473 0.398 RESID 58 (P): ----- -0.101 ----- -2.088 -2.269 ----- RESID 59 (D): 4.768 -0.184 ----- -2.223 -3.148 -0.216 RESID 60 (S): -4.598 0.043 ----- -4.818 -1.004 -0.431 RESID 61 (H): 2.090 0.359 ----- -3.969 0.421 0.138 RESID 62 (K): 1.754 -0.240 ----- -4.074 -1.821 -0.711 RESID 63 (L): -2.575 -0.434 ----- -1.203 -3.317 -0.288 RESID 64 (G): 0.199 ----- ----- -1.745 ----- 0.816 RESID 65 (S): -0.433 0.304 ----- -2.900 4.215 -0.577 RESID 66 (L): 1.349 0.300 ----- -4.238 -3.362 -0.685 RESID 67 (Y): 3.853 0.315 ----- -6.502 -3.278 0.287 RESID 68 (I): 1.098 -0.348 ----- -1.725 -1.781 -0.028 RESID 69 (I): -1.580 -0.140 ----- -2.176 -1.501 -1.688 RESID 70 (D): -1.407 0.372 ----- -1.868 0.673 0.722 RESID 71 (S): -5.207 -0.072 ----- -2.822 -1.897 0.217 RESID 72 (I): -3.402 -0.278 ----- -1.445 -1.687 0.124 RESID 73 (G): -0.340 ----- ----- -2.363 ----- 0.337 RESID 74 (R): -4.071 0.222 ----- -0.581 -2.413 0.773 RESID 75 (A): 1.758 0.193 ----- -2.439 -3.076 -0.244 RESID 76 (Y): 0.469 0.265 ----- -4.982 -3.779 0.075 RESID 77 (L): 2.930 -0.078 ----- -3.640 -2.022 -0.102 RESID 78 (D): 1.816 0.021 ----- -2.828 -2.698 -0.259 RESID 79 (E): 1.474 -0.036 ----- -2.712 -2.166 -0.922 RESID 80 (T): -4.616 0.139 ----- -3.267 -1.195 -0.114 RESID 81 (R): -0.880 -0.015 ----- -3.832 ----- -1.054 RESID 82 (S): 1.447 0.060 ----- -4.646 8.993 -0.228 RESID 83 (N): 2.844 -0.182 ----- -3.603 ----- -0.169 RESID 84 (S): 2.815 -0.305 ----- -1.919 ----- 0.221 RESID 85 (N): -0.294 -0.170 ----- -0.683 ----- -0.123 RESID 86 (S): -2.876 0.123 ----- -3.740 ----- 0.144 RESID 87 (S): -1.571 -0.270 ----- -3.080 ----- 0.089 RESID 88 (S): 5.002 ----- ----- -4.256 ----- 0.323 RESID 89 (N): -5.186 ----- ----- 5.350 ----- -0.633 RESID 90 (K): 8.919 ----- ----- 1.963 ----- 0.477 RESID 91 (P): ----- -0.915 ----- -1.815 -3.445 ----- RESID 92 (G): 4.367 ----- ----- -2.502 ----- 1.150 RESID 93 (T): -5.909 -0.538 ----- -3.127 0.420 -0.186 RESID 94 (C): 1.101 -0.366 ----- -2.791 -2.014 0.187 RESID 95 (A): -3.222 0.054 ----- -2.842 -2.130 0.177 RESID 96 (H): -1.980 0.042 ----- -1.663 -2.701 -0.374 RESID 97 (A): 0.568 -0.170 ----- -2.206 -0.855 -0.272 RESID 98 (I): -3.434 0.374 ----- -2.694 -1.586 -0.739 RESID 99 (N): 2.561 0.193 ----- -2.284 -1.788 0.149 RESID 100 (T): 0.485 -0.317 ----- -2.690 -2.483 0.252 RESID 101 (L): ----- -0.086 ----- -3.670 -0.402 -0.520 RESID 102 (G): 2.266 ----- ----- -1.331 ----- 0.622 RESID 103 (E): -3.237 -0.258 ----- -2.408 -2.801 -0.366 RESID 104 (V): -4.506 0.303 ----- -4.772 -2.747 -0.778 RESID 105 (I): 0.882 0.103 ----- -6.284 -2.704 -1.492 RESID 106 (Q): 2.398 -0.178 ----- -0.962 -0.373 -0.105 RESID 107 (E): 1.220 -0.218 ----- -2.007 -2.361 -0.262 RESID 108 (L): -4.510 0.055 ----- -3.147 -3.156 0.270 RESID 109 (L): -0.058 0.067 ----- -2.806 -0.190 0.212 RESID 110 (S): -0.136 0.296 ----- -1.212 -1.708 0.362 RESID 111 (D): -2.734 0.110 ----- -2.336 -0.524 -0.420 RESID 112 (A): -5.434 -0.328 ----- -2.521 -0.882 -0.430 RESID 113 (I): 1.590 -0.332 ----- -0.925 -1.549 0.682 RESID 114 (A): -1.720 -0.007 ----- -1.981 -2.766 -0.115 RESID 115 (K): -3.492 0.056 ----- -3.553 -0.590 -0.880 RESID 116 (S): 3.151 -0.106 ----- -0.498 -1.355 -0.602 RESID 117 (N): -0.118 -0.347 ----- -2.217 -4.754 0.329 RESID 118 (Q): -2.257 -0.124 ----- -3.299 3.016 -0.429 RESID 119 (D): 1.434 -0.120 ----- -2.733 -0.991 -0.724 RESID 120 (H): -0.542 0.247 ----- -3.557 -2.191 0.080 RESID 121 (K): 2.228 -0.121 ----- -0.065 -0.430 0.177 RESID 122 (E): -1.651 0.041 ----- -3.311 -2.464 -0.442 RESID 123 (K): 0.047 -0.142 ----- -1.972 -1.586 -0.143 RESID 124 (I): 3.409 -0.303 ----- -1.991 -2.736 0.508 RESID 125 (R): 1.980 -0.760 ----- -1.332 1.927 0.151 RESID 126 (M): -3.325 -0.098 ----- -2.799 -2.489 -0.359 RESID 127 (L): 1.125 -0.108 ----- -2.805 -1.819 -0.376 RESID 128 (L): ----- 0.600 ----- -2.909 -2.287 0.169 RESID 129 (D): -2.953 -0.132 ----- -4.588 -2.886 -0.583 RESID 130 (I): 4.205 0.022 ----- -1.665 -2.853 -0.025 RESID 131 (W): 4.770 ----- ----- ----- ----- 0.993 RESID 142 (L): ----- 3.083 ----- ----- ----- ----- RESID 143 (N): ----- 0.214 ----- -5.106 ----- ----- RESID 144 (A): -0.838 0.222 ----- -2.419 -3.152 0.006 RESID 145 (I): 1.918 0.048 ----- -4.787 0.543 -0.600 RESID 146 (R): -0.150 0.022 ----- -0.797 -2.333 0.014 RESID 147 (S): -4.084 -0.325 ----- 0.339 -1.669 0.257 RESID 148 (K): -8.235 0.155 ----- -3.584 0.100 -0.598 RESID 149 (C): -5.007 0.505 ----- -10.162 ----- -0.063 RESID 150 (F): -3.687 0.946 ----- -7.585 -0.800 -1.220 RESID 151 (A): 1.826 0.347 ----- -4.384 -2.574 -0.922 RESID 152 (M): 1.280 0.141 ----- -5.257 -1.350 0.058 RESID 153 (D): 2.393 0.158 ----- -5.394 -2.869 0.324 RESID 154 (L): 2.649 0.190 ----- -4.501 -2.180 0.075 RESID 155 (E): 1.997 -0.003 ----- -4.729 -2.607 0.675 RESID 156 (H): 1.642 -0.276 ----- -3.241 ----- 0.180 RESID 157 (H): 2.236 -0.228 ----- -1.974 ----- 0.424 RESID 158 (H): 8.488 ----- ----- -1.391 ----- -0.473 DATA CS_STAT_INFO N RMS: 3.092 ppm Count: 138 Average Difference: 0.010 +/- 3.103 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 146 Average Difference: 0.019 +/- 0.390 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: 3.161 ppm Count: 143 Average Difference: 2.665 +/- 1.706 ppm DATA CS_STAT_INFO CB RMS: 2.546 ppm Count: 120 Average Difference: 1.889 +/- 1.714 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 140 Average Difference: 0.125 +/- 0.588 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (D): HA 4.315 4.315 4.527 -0.212 RESID 4 (D): CA 51.714 51.714 54.888 -3.174 RESID 5 (D): N 120.880 120.880 117.313 3.567 RESID 5 (D): HA 4.454 4.454 4.563 -0.109 RESID 5 (D): CA 52.575 52.575 55.168 -2.593 RESID 5 (D): CB 38.724 38.724 40.814 -2.090 RESID 5 (D): H 8.277 8.277 8.456 -0.179 RESID 6 (D): N 120.876 120.876 118.388 2.488 RESID 6 (D): HA 4.482 4.482 4.809 -0.327 RESID 6 (D): CA 52.962 52.962 53.607 -0.645 RESID 6 (D): CB 38.558 38.558 42.111 -3.553 RESID 6 (D): H 8.497 8.497 8.021 0.476 RESID 7 (F): N 122.789 122.789 119.549 3.240 RESID 7 (F): HA 4.109 4.109 4.360 -0.251 RESID 7 (F): CA 58.870 58.870 60.431 -1.560 RESID 7 (F): CB 36.667 36.667 39.599 -2.932 RESID 7 (F): H 8.337 8.337 8.765 -0.428 RESID 8 (Q): N 116.255 116.255 120.015 -3.760 RESID 8 (Q): HA 3.749 3.749 3.849 -0.100 RESID 8 (Q): CA 55.726 55.726 59.733 -4.007 RESID 8 (Q): CB 24.788 24.788 28.265 -3.477 RESID 8 (Q): H 8.488 8.488 8.430 0.058 RESID 9 (N): N 118.242 118.242 118.510 -0.268 RESID 9 (N): HA 4.314 4.314 4.289 0.025 RESID 9 (N): CA 53.575 53.575 55.773 -2.197 RESID 9 (N): CB 36.253 36.253 37.630 -1.377 RESID 9 (N): H 7.801 7.801 7.857 -0.056 RESID 10 (F): N 124.982 124.982 121.074 3.908 RESID 10 (F): HA 3.454 3.454 3.643 -0.189 RESID 10 (F): CA 58.994 58.994 60.919 -1.925 RESID 10 (F): CB 35.035 35.035 38.006 -2.971 RESID 10 (F): H 6.924 6.924 6.934 -0.010 RESID 11 (V): N 118.513 118.513 118.579 -0.066 RESID 11 (V): HA 2.834 2.834 3.024 -0.190 RESID 11 (V): CA 64.231 64.231 66.285 -2.054 RESID 11 (V): CB 30.078 30.078 31.634 -1.556 RESID 11 (V): H 7.448 7.448 7.849 -0.401 RESID 12 (A): N 119.214 119.214 121.336 -2.122 RESID 12 (A): HA 3.884 3.884 3.836 0.048 RESID 12 (A): CA 52.426 52.426 55.717 -3.291 RESID 12 (A): CB 15.649 15.649 17.946 -2.297 RESID 12 (A): H 8.028 8.028 8.541 -0.513 RESID 13 (T): N 116.435 116.435 115.903 0.532 RESID 13 (T): HA 3.624 3.624 3.866 -0.242 RESID 13 (T): CA 64.041 64.041 65.901 -1.860 RESID 13 (T): CB 65.118 65.118 68.209 -3.091 RESID 13 (T): H 7.638 7.638 7.960 -0.322 RESID 14 (L): N 126.284 126.284 121.938 4.346 RESID 14 (L): HA 3.630 3.630 3.544 0.086 RESID 14 (L): CA 55.487 55.487 57.876 -2.389 RESID 14 (L): CB 38.852 38.852 41.302 -2.450 RESID 14 (L): H 7.975 7.975 7.419 0.556 RESID 15 (E): N 116.145 116.145 118.395 -2.250 RESID 15 (E): HA 3.817 3.817 3.870 -0.053 RESID 15 (E): CA 56.394 56.394 59.850 -3.456 RESID 15 (E): CB 26.908 26.908 29.083 -2.175 RESID 15 (E): H 8.503 8.503 8.373 0.130 RESID 16 (S): N 114.452 114.452 114.079 0.373 RESID 16 (S): HA 4.196 4.196 4.202 -0.006 RESID 16 (S): CA 58.515 58.515 61.130 -2.615 RESID 16 (S): CB 60.155 60.155 63.147 -2.992 RESID 16 (S): H 7.643 7.643 8.078 -0.435 RESID 17 (F): N 124.020 124.020 122.325 1.695 RESID 17 (F): HA 3.824 3.824 4.150 -0.326 RESID 17 (F): CA 59.335 59.335 60.803 -1.468 RESID 17 (F): CB 36.854 36.854 38.802 -1.948 RESID 17 (F): H 8.082 8.082 7.411 0.671 RESID 18 (K): N 116.570 116.570 118.271 -1.701 RESID 18 (K): HA 3.947 3.947 3.886 0.061 RESID 18 (K): CA 56.855 56.855 58.799 -1.944 RESID 18 (K): CB 29.452 29.452 31.681 -2.229 RESID 18 (K): H 7.849 7.849 7.754 0.095 RESID 19 (D): N 116.332 116.332 119.000 -2.668 RESID 19 (D): HA 4.539 4.539 4.462 0.077 RESID 19 (D): CA 52.157 52.157 55.724 -3.567 RESID 19 (D): CB 38.703 38.703 41.196 -2.493 RESID 19 (D): H 7.276 7.276 7.670 -0.394 RESID 20 (L): N 119.769 119.769 121.205 -1.436 RESID 20 (L): HA 4.399 4.399 4.103 0.296 RESID 20 (L): CA 50.999 50.999 54.945 -3.946 RESID 20 (L): H 7.226 7.226 7.544 -0.318 RESID 21 (K): N 126.041 126.041 121.903 4.138 RESID 21 (K): HA 4.063 4.063 4.045 0.018 RESID 21 (K): CA 56.849 56.849 57.805 -0.956 RESID 21 (K): CB 31.634 31.634 32.354 -0.720 RESID 21 (K): H 9.203 9.203 8.065 1.138 RESID 22 (S): N 109.885 109.885 112.161 -2.276 RESID 22 (S): HA 4.322 4.322 4.467 -0.145 RESID 22 (S): CA 55.254 55.254 58.187 -2.933 RESID 22 (S): CB 62.254 62.254 62.839 -0.584 RESID 22 (S): H 8.607 8.607 7.808 0.799 RESID 23 (G): N 106.286 106.286 108.444 -2.158 RESID 23 (G): CA 43.980 43.980 44.932 -0.952 RESID 23 (G): H 6.619 6.619 7.782 -1.163 RESID 24 (I): N 118.883 118.883 120.787 -1.904 RESID 24 (I): HA 3.984 3.984 3.352 0.632 RESID 24 (I): CA 59.167 59.167 62.133 -2.966 RESID 24 (I): CB 39.646 39.646 37.921 1.725 RESID 24 (I): H 7.929 7.929 7.658 0.271 RESID 25 (S): N 117.952 117.952 122.257 -4.305 RESID 25 (S): HA 5.093 5.093 4.632 0.461 RESID 25 (S): CA 52.534 52.534 56.778 -4.244 RESID 25 (S): CB 61.938 61.938 64.775 -2.837 RESID 25 (S): H 5.660 5.660 7.855 -2.195 RESID 26 (G): N 120.266 120.266 113.414 6.852 RESID 26 (G): CA 45.487 45.487 46.998 -1.511 RESID 26 (G): H 8.596 8.596 9.086 -0.490 RESID 27 (S): N 120.500 120.500 117.527 2.973 RESID 27 (S): HA 4.410 4.410 4.014 0.396 RESID 27 (S): CA 58.793 58.793 61.546 -2.753 RESID 27 (S): CB 62.224 62.224 63.194 -0.970 RESID 27 (S): H 9.846 9.846 7.825 2.021 RESID 28 (R): N 123.779 123.779 120.299 3.480 RESID 28 (R): HA 3.885 3.885 3.953 -0.068 RESID 28 (R): CA 56.840 56.840 59.149 -2.309 RESID 28 (R): CB 28.114 28.114 29.612 -1.498 RESID 28 (R): H 8.034 8.034 7.557 0.477 RESID 29 (I): N 120.700 120.700 119.879 0.821 RESID 29 (I): HA 3.472 3.472 3.292 0.180 RESID 29 (I): CA 64.629 64.629 65.024 -0.395 RESID 29 (I): CB 35.668 35.668 37.343 -1.675 RESID 29 (I): H 8.374 8.374 7.422 0.952 RESID 30 (K): N 124.209 124.209 120.182 4.027 RESID 30 (K): HA 4.028 4.028 3.898 0.130 RESID 30 (K): CA 57.401 57.401 60.067 -2.666 RESID 30 (K): CB 29.280 29.280 32.219 -2.939 RESID 30 (K): H 8.231 8.231 7.915 0.316 RESID 31 (K): N 120.422 120.422 119.633 0.789 RESID 31 (K): HA 4.038 4.038 4.007 0.031 RESID 31 (K): CA 57.618 57.618 59.405 -1.787 RESID 31 (K): CB 30.169 30.169 32.026 -1.857 RESID 31 (K): H 7.449 7.449 7.728 -0.279 RESID 32 (L): N 118.348 118.348 119.243 -0.895 RESID 32 (L): HA 4.061 4.061 4.098 -0.037 RESID 32 (L): CA 55.410 55.410 58.623 -3.213 RESID 32 (L): CB 39.782 39.782 41.293 -1.511 RESID 32 (L): H 8.186 8.186 7.929 0.257 RESID 33 (T): N 116.500 116.500 115.694 0.806 RESID 33 (T): HA 3.662 3.662 3.901 -0.239 RESID 33 (T): CA 64.726 64.726 67.339 -2.613 RESID 33 (T): CB 66.097 66.097 68.181 -2.084 RESID 33 (T): H 8.066 8.066 8.364 -0.298 RESID 34 (T): N 119.029 119.029 118.025 1.004 RESID 34 (T): HA 3.759 3.759 3.923 -0.164 RESID 34 (T): CA 64.291 64.291 66.251 -1.960 RESID 34 (T): CB 66.733 66.733 68.767 -2.034 RESID 34 (T): H 8.685 8.685 8.067 0.618 RESID 35 (Y): N 120.298 120.298 123.018 -2.720 RESID 35 (Y): HA 4.202 4.202 4.046 0.156 RESID 35 (Y): CA 60.154 60.154 61.716 -1.562 RESID 35 (Y): CB 36.010 36.010 38.072 -2.062 RESID 35 (Y): H 7.663 7.663 8.171 -0.508 RESID 36 (A): N 121.480 121.480 121.936 -0.456 RESID 36 (A): HA 3.912 3.912 3.819 0.093 RESID 36 (A): CA 53.136 53.136 54.876 -1.740 RESID 36 (A): CB 14.873 14.873 18.594 -3.721 RESID 36 (A): H 8.543 8.543 8.371 0.172 RESID 37 (L): N 120.767 120.767 118.186 2.581 RESID 37 (L): HA 4.103 4.103 3.879 0.224 RESID 37 (L): CA 54.840 54.840 58.458 -3.618 RESID 37 (L): CB 40.182 40.182 41.900 -1.718 RESID 37 (L): H 8.351 8.351 8.048 0.303 RESID 38 (D): N 119.008 119.008 117.656 1.352 RESID 38 (D): HA 4.456 4.456 4.188 0.268 RESID 38 (D): CA 52.140 52.140 56.094 -3.954 RESID 38 (D): CB 38.899 38.899 41.014 -2.115 RESID 38 (D): H 7.557 7.557 7.980 -0.423 RESID 39 (H): N 118.142 118.142 117.471 0.671 RESID 39 (H): HA 4.625 4.625 4.703 -0.078 RESID 39 (H): CA 52.146 52.146 53.865 -1.719 RESID 39 (H): CB 25.506 25.506 29.136 -3.630 RESID 39 (H): H 7.094 7.094 7.711 -0.617 RESID 40 (I): N 121.885 121.885 122.629 -0.744 RESID 40 (I): HA 3.426 3.426 3.917 -0.491 RESID 40 (I): CA 62.593 62.593 61.375 1.218 RESID 40 (I): CB 36.173 36.173 37.263 -1.090 RESID 40 (I): H 7.630 7.630 8.235 -0.605 RESID 41 (D): N 114.814 114.814 118.217 -3.403 RESID 41 (D): HA 4.186 4.186 4.627 -0.441 RESID 41 (D): CA 54.016 54.016 54.229 -0.213 RESID 41 (D): CB 36.836 36.836 40.504 -3.668 RESID 41 (D): H 8.433 8.433 8.495 -0.062 RESID 42 (I): N 113.793 113.793 112.502 1.291 RESID 42 (I): HA 4.712 4.712 4.624 0.088 RESID 42 (I): CA 58.241 58.241 60.584 -2.343 RESID 42 (I): CB 34.896 34.896 38.511 -3.615 RESID 42 (I): H 7.447 7.447 7.255 0.192 RESID 43 (E): N 120.845 120.845 123.040 -2.195 RESID 43 (E): HA 4.046 4.046 4.111 -0.065 RESID 43 (E): CA 56.768 56.768 59.605 -2.837 RESID 43 (E): CB 24.017 24.017 28.518 -4.501 RESID 43 (E): H 8.195 8.195 8.017 0.178 RESID 44 (S): N 113.781 113.781 116.235 -2.454 RESID 44 (S): HA 3.944 3.944 4.100 -0.156 RESID 44 (S): CA 59.590 59.590 61.764 -2.174 RESID 44 (S): CB 59.878 59.878 62.747 -2.869 RESID 44 (S): H 8.728 8.728 8.605 0.123 RESID 45 (K): N 121.258 121.258 121.299 -0.041 RESID 45 (K): HA 4.079 4.079 4.048 0.031 RESID 45 (K): CA 56.190 56.190 58.819 -2.630 RESID 45 (K): CB 30.477 30.477 31.289 -0.812 RESID 45 (K): H 7.329 7.329 8.224 -0.895 RESID 46 (I): N 121.022 121.022 121.789 -0.767 RESID 46 (I): HA 3.363 3.363 3.947 -0.585 RESID 46 (I): CA 63.257 63.257 65.199 -1.942 RESID 46 (I): CB 36.892 36.892 37.763 -0.871 RESID 46 (I): H 7.360 7.360 8.099 -0.739 RESID 47 (I): N 118.543 118.543 119.193 -0.650 RESID 47 (I): HA 3.739 3.739 3.639 0.100 RESID 47 (I): CA 58.657 58.657 64.066 -5.409 RESID 47 (I): CB 32.128 32.128 36.432 -4.304 RESID 47 (I): H 9.378 9.378 8.124 1.254 RESID 48 (S): N 113.001 113.001 116.018 -3.017 RESID 48 (S): HA 4.016 4.016 4.185 -0.169 RESID 48 (S): CA 59.574 59.574 61.935 -2.361 RESID 48 (S): CB 60.341 60.341 63.206 -2.865 RESID 48 (S): H 7.382 7.382 8.512 -1.130 RESID 49 (L): N 120.059 120.059 123.401 -3.342 RESID 49 (L): HA 4.170 4.170 4.176 -0.006 RESID 49 (L): CA 55.666 55.666 58.450 -2.784 RESID 49 (L): CB 39.750 39.750 42.080 -2.330 RESID 49 (L): H 7.477 7.477 8.344 -0.867 RESID 50 (I): N 115.429 115.429 117.482 -2.053 RESID 50 (I): HA 4.093 4.093 3.496 0.597 RESID 50 (I): CA 62.804 62.804 65.025 -2.221 RESID 50 (I): H 8.081 8.081 7.799 0.282 RESID 51 (I): N 125.106 125.106 121.254 3.852 RESID 51 (I): HA 3.455 3.455 3.538 -0.083 RESID 51 (I): CA 64.148 64.148 65.942 -1.794 RESID 51 (I): CB 35.719 35.719 37.613 -1.894 RESID 51 (I): H 8.194 8.194 8.078 0.116 RESID 52 (D): N 119.519 119.519 119.762 -0.243 RESID 52 (D): HA 4.244 4.244 4.313 -0.069 RESID 52 (D): CA 54.984 54.984 57.529 -2.546 RESID 52 (D): CB 37.865 37.865 41.053 -3.188 RESID 52 (D): H 7.850 7.850 8.409 -0.559 RESID 53 (Y): N 118.402 118.402 120.453 -2.051 RESID 53 (Y): HA 3.892 3.892 4.174 -0.282 RESID 53 (Y): CA 59.745 59.745 61.113 -1.368 RESID 53 (Y): CB 35.864 35.864 38.504 -2.640 RESID 53 (Y): H 8.260 8.260 8.865 -0.605 RESID 54 (S): N 111.626 111.626 115.992 -4.366 RESID 54 (S): HA 4.058 4.058 4.314 -0.256 RESID 54 (S): CA 58.733 58.733 61.632 -2.899 RESID 54 (S): CB 62.430 62.430 63.479 -1.049 RESID 54 (S): H 7.316 7.316 7.976 -0.660 RESID 55 (R): N 114.937 114.937 121.690 -6.753 RESID 55 (R): HA 4.172 4.172 4.081 0.091 RESID 55 (R): CA 56.273 56.273 58.072 -1.799 RESID 55 (R): CB 28.250 28.250 29.014 -0.764 RESID 55 (R): H 7.901 7.901 7.668 0.233 RESID 56 (L): N 116.307 116.307 119.952 -3.645 RESID 56 (L): HA 4.203 4.203 3.971 0.232 RESID 56 (L): CA 52.800 52.800 57.328 -4.528 RESID 56 (L): CB 40.868 40.868 41.985 -1.117 RESID 56 (L): H 7.802 7.802 8.091 -0.289 RESID 57 (C): N 119.062 119.062 114.360 4.702 RESID 57 (C): HA 4.240 4.240 4.446 -0.206 RESID 57 (C): CA 53.750 53.750 56.925 -3.175 RESID 57 (C): CB 22.076 22.076 27.283 -5.207 RESID 57 (C): H 7.717 7.717 7.320 0.397 RESID 58 (P): HA 4.345 4.345 4.489 -0.144 RESID 58 (P): CA 60.482 60.482 62.798 -2.317 RESID 58 (P): CB 30.160 30.160 32.403 -2.243 RESID 59 (D): N 123.671 123.671 117.866 5.805 RESID 59 (D): HA 3.917 3.917 4.152 -0.235 RESID 59 (D): CA 55.814 55.814 58.086 -2.272 RESID 59 (D): CB 36.924 36.924 39.879 -2.955 RESID 59 (D): H 8.696 8.696 8.756 -0.060 RESID 60 (S): N 110.600 110.600 116.288 -5.688 RESID 60 (S): HA 4.103 4.103 4.069 0.034 RESID 60 (S): CA 57.379 57.379 61.889 -4.510 RESID 60 (S): CB 61.562 61.562 63.175 -1.613 RESID 60 (S): H 8.119 8.119 8.453 -0.334 RESID 61 (H): N 122.391 122.391 120.252 2.139 RESID 61 (H): HA 4.633 4.633 4.539 0.094 RESID 61 (H): CA 54.714 54.714 58.131 -3.417 RESID 61 (H): CB 29.942 29.942 28.948 0.994 RESID 61 (H): H 8.123 8.123 8.059 0.064 RESID 62 (K): N 121.665 121.665 120.935 0.730 RESID 62 (K): HA 3.695 3.695 3.906 -0.211 RESID 62 (K): CA 55.760 55.760 59.804 -4.044 RESID 62 (K): CB 30.296 30.296 32.208 -1.912 RESID 62 (K): H 7.512 7.512 8.037 -0.525 RESID 63 (L): N 117.792 117.792 119.665 -1.873 RESID 63 (L): HA 3.458 3.458 3.801 -0.343 RESID 63 (L): CA 56.625 56.625 57.646 -1.021 RESID 63 (L): CB 38.049 38.049 41.300 -3.251 RESID 63 (L): H 8.136 8.136 8.222 -0.086 RESID 64 (G): N 105.340 105.340 105.761 -0.421 RESID 64 (G): CA 45.547 45.547 47.945 -2.398 RESID 64 (G): H 8.616 8.616 7.895 0.721 RESID 65 (S): N 117.745 117.745 118.649 -0.904 RESID 65 (S): HA 4.265 4.265 4.024 0.241 RESID 65 (S): CA 58.998 58.998 61.858 -2.860 RESID 65 (S): CB 67.350 67.350 62.978 4.372 RESID 65 (S): H 7.894 7.894 8.701 -0.807 RESID 66 (L): N 124.161 124.161 122.941 1.220 RESID 66 (L): HA 4.301 4.301 3.918 0.383 RESID 66 (L): CA 54.055 54.055 58.286 -4.231 RESID 66 (L): CB 38.107 38.107 41.164 -3.057 RESID 66 (L): H 7.407 7.407 7.837 -0.430 RESID 67 (Y): N 121.466 121.466 117.351 4.115 RESID 67 (Y): HA 4.544 4.544 4.205 0.339 RESID 67 (Y): CA 53.439 53.439 61.079 -7.640 RESID 67 (Y): CB 34.181 34.181 37.464 -3.283 RESID 67 (Y): H 8.001 8.001 7.537 0.464 RESID 68 (I): N 121.357 121.357 120.373 0.984 RESID 68 (I): HA 3.235 3.235 3.501 -0.266 RESID 68 (I): CA 64.382 64.382 66.311 -1.929 RESID 68 (I): CB 36.080 36.080 37.794 -1.714 RESID 68 (I): H 7.811 7.811 7.934 -0.123 RESID 69 (I): N 117.955 117.955 119.321 -1.366 RESID 69 (I): HA 3.349 3.349 3.505 -0.156 RESID 69 (I): CA 63.413 63.413 65.897 -2.484 RESID 69 (I): CB 35.919 35.919 37.402 -1.483 RESID 69 (I): H 6.886 6.886 8.570 -1.684 RESID 70 (D): N 118.932 118.932 120.765 -1.833 RESID 70 (D): HA 4.396 4.396 4.559 -0.163 RESID 70 (D): CA 56.035 56.035 58.518 -2.483 RESID 70 (D): CB 41.589 41.589 41.119 0.470 RESID 70 (D): H 9.100 9.100 8.483 0.617 RESID 71 (S): N 110.354 110.354 116.114 -5.760 RESID 71 (S): HA 4.104 4.104 4.246 -0.142 RESID 71 (S): CA 58.746 58.746 61.489 -2.743 RESID 71 (S): CB 61.136 61.136 63.057 -1.921 RESID 71 (S): H 7.938 7.938 7.883 0.055 RESID 72 (I): N 117.565 117.565 121.163 -3.598 RESID 72 (I): HA 3.265 3.265 3.484 -0.219 RESID 72 (I): CA 63.649 63.649 65.326 -1.677 RESID 72 (I): CB 35.764 35.764 37.485 -1.721 RESID 72 (I): H 7.912 7.912 7.943 -0.031 RESID 73 (G): N 107.350 107.350 107.632 -0.282 RESID 73 (G): CA 44.747 44.747 47.151 -2.404 RESID 73 (G): H 8.847 8.847 8.564 0.283 RESID 74 (R): N 118.068 118.068 122.491 -4.423 RESID 74 (R): HA 3.950 3.950 3.785 0.165 RESID 74 (R): CA 59.172 59.172 59.948 -0.776 RESID 74 (R): CB 27.672 27.672 29.957 -2.285 RESID 74 (R): H 8.705 8.705 8.107 0.598 RESID 75 (A): N 123.817 123.817 121.942 1.875 RESID 75 (A): HA 4.216 4.216 3.993 0.223 RESID 75 (A): CA 52.862 52.862 55.302 -2.440 RESID 75 (A): CB 15.401 15.401 18.503 -3.102 RESID 75 (A): H 7.673 7.673 7.885 -0.212 RESID 76 (Y): N 119.918 119.918 119.414 0.504 RESID 76 (Y): HA 4.537 4.537 4.233 0.304 RESID 76 (Y): CA 55.093 55.093 59.980 -4.888 RESID 76 (Y): CB 33.803 33.803 37.630 -3.827 RESID 76 (Y): H 8.659 8.659 8.522 0.137 RESID 77 (L): N 123.387 123.387 120.353 3.034 RESID 77 (L): HA 3.814 3.814 3.755 0.059 RESID 77 (L): CA 55.175 55.175 59.051 -3.876 RESID 77 (L): CB 39.874 39.874 41.597 -1.723 RESID 77 (L): H 8.756 8.756 8.607 0.149 RESID 78 (D): N 120.181 120.181 118.310 1.871 RESID 78 (D): HA 4.295 4.295 4.236 0.059 RESID 78 (D): CA 54.803 54.803 57.653 -2.850 RESID 78 (D): CB 37.823 37.823 40.485 -2.662 RESID 78 (D): H 7.891 7.891 8.011 -0.120 RESID 79 (E): N 120.503 120.503 118.473 2.030 RESID 79 (E): HA 4.018 4.018 4.006 0.012 RESID 79 (E): CA 56.474 56.474 59.127 -2.653 RESID 79 (E): CB 27.204 27.204 29.321 -2.117 RESID 79 (E): H 7.502 7.502 8.199 -0.697 RESID 80 (T): N 111.013 111.013 115.907 -4.894 RESID 80 (T): HA 4.151 4.151 3.943 0.208 RESID 80 (T): CA 61.984 61.984 65.310 -3.326 RESID 80 (T): CB 67.420 67.420 68.576 -1.156 RESID 80 (T): H 7.883 7.883 7.954 -0.071 RESID 81 (R): N 120.172 120.172 120.936 -0.764 RESID 81 (R): HA 4.079 4.079 3.994 0.085 RESID 81 (R): CA 55.137 55.137 59.007 -3.870 RESID 81 (R): H 7.471 7.471 8.359 -0.888 RESID 82 (S): N 113.571 113.571 112.838 0.733 RESID 82 (S): HA 4.329 4.329 4.259 0.070 RESID 82 (S): CA 56.193 56.193 60.708 -4.515 RESID 82 (S): CB 72.312 72.312 63.354 8.958 RESID 82 (S): H 7.744 7.744 8.001 -0.257 RESID 83 (N): N 119.990 119.990 116.527 3.463 RESID 83 (N): HA 4.742 4.742 5.001 -0.259 RESID 83 (N): CA 50.163 50.163 53.508 -3.345 RESID 83 (N): H 7.792 7.792 7.979 -0.187 RESID 84 (S): N 116.799 116.799 113.119 3.680 RESID 84 (S): HA 4.291 4.291 4.518 -0.227 RESID 84 (S): CA 56.325 56.325 57.758 -1.433 RESID 84 (S): H 8.352 8.352 8.021 0.331 RESID 85 (N): N 120.087 120.087 118.757 1.330 RESID 85 (N): HA 4.667 4.667 4.908 -0.241 RESID 85 (N): CA 50.808 50.808 51.900 -1.092 RESID 85 (N): H 8.362 8.362 8.211 0.151 RESID 86 (S): N 116.068 116.068 113.272 2.796 RESID 86 (S): HA 4.362 4.362 4.432 -0.070 RESID 86 (S): CA 55.853 55.853 57.847 -1.994 RESID 86 (S): H 8.102 8.102 8.057 0.045 RESID 87 (S): N 117.615 117.615 114.553 3.062 RESID 87 (S): HA 4.302 4.302 4.885 -0.583 RESID 87 (S): CA 55.608 55.608 58.608 -3.000 RESID 87 (S): H 8.269 8.269 8.339 -0.070 RESID 88 (S): N 122.455 122.455 118.468 3.987 RESID 88 (S): CA 53.710 53.710 59.311 -5.601 RESID 88 (S): H 8.377 8.377 8.698 -0.321 RESID 89 (N): N 115.430 115.430 119.920 -4.490 RESID 89 (N): CA 58.900 58.900 54.791 4.109 RESID 89 (N): H 8.141 8.141 8.588 -0.447 RESID 90 (K): N 128.071 128.071 118.614 9.457 RESID 90 (K): CA 55.381 55.381 53.952 1.429 RESID 90 (K): H 7.961 7.961 7.927 0.034 RESID 91 (P): HA 3.405 3.405 4.611 -1.206 RESID 91 (P): CA 60.621 60.621 63.158 -2.537 RESID 91 (P): CB 28.693 28.693 32.523 -3.830 RESID 92 (G): N 112.403 112.403 106.693 5.710 RESID 92 (G): CA 43.305 43.305 45.979 -2.674 RESID 92 (G): H 10.139 10.139 8.759 1.380 RESID 93 (T): N 106.254 106.254 109.808 -3.554 RESID 93 (T): HA 4.527 4.527 5.026 -0.499 RESID 93 (T): CA 56.663 56.663 60.589 -3.925 RESID 93 (T): CB 70.927 70.927 71.078 -0.151 RESID 93 (T): H 7.180 7.180 7.590 -0.410 RESID 94 (C): N 121.465 121.465 122.569 -1.104 RESID 94 (C): HA 3.450 3.450 3.591 -0.141 RESID 94 (C): CA 60.867 60.867 64.071 -3.204 RESID 94 (C): CB 25.246 25.246 27.096 -1.850 RESID 94 (C): H 8.777 8.777 8.729 0.048 RESID 95 (A): N 119.619 119.619 121.031 -1.412 RESID 95 (A): HA 3.842 3.842 3.768 0.074 RESID 95 (A): CA 52.745 52.745 55.452 -2.707 RESID 95 (A): CB 15.704 15.704 17.826 -2.122 RESID 95 (A): H 8.392 8.392 8.428 -0.036 RESID 96 (H): N 118.081 118.081 117.826 0.255 RESID 96 (H): HA 4.206 4.206 4.236 -0.030 RESID 96 (H): CA 57.691 57.691 58.970 -1.279 RESID 96 (H): CB 27.084 27.084 29.169 -2.084 RESID 96 (H): H 7.631 7.631 7.948 -0.317 RESID 97 (A): N 123.652 123.652 122.822 0.830 RESID 97 (A): HA 3.941 3.941 4.093 -0.152 RESID 97 (A): CA 53.158 53.158 55.586 -2.428 RESID 97 (A): CB 17.664 17.664 18.584 -0.920 RESID 97 (A): H 7.347 7.347 8.570 -1.224 RESID 98 (I): N 115.278 115.278 118.586 -3.308 RESID 98 (I): HA 3.524 3.524 3.546 -0.022 RESID 98 (I): CA 62.983 62.983 65.898 -2.915 RESID 98 (I): CB 35.667 35.667 37.336 -1.669 RESID 98 (I): H 7.916 7.916 8.433 -0.517 RESID 99 (N): N 120.684 120.684 118.349 2.335 RESID 99 (N): HA 4.404 4.404 4.464 -0.060 RESID 99 (N): CA 54.139 54.139 56.766 -2.627 RESID 99 (N): CB 36.245 36.245 38.509 -2.264 RESID 99 (N): H 7.978 7.978 8.140 -0.162 RESID 100 (T): N 117.791 117.791 116.924 0.867 RESID 100 (T): HA 3.630 3.630 4.063 -0.433 RESID 100 (T): CA 63.899 63.899 66.620 -2.721 RESID 100 (T): CB 66.038 66.038 68.861 -2.823 RESID 100 (T): H 8.295 8.295 8.340 -0.045 RESID 101 (L): HA 3.718 3.718 3.895 -0.177 RESID 101 (L): CA 54.425 54.425 58.095 -3.670 RESID 101 (L): CB 41.188 41.188 41.717 -0.529 RESID 101 (L): H 7.825 7.825 8.450 -0.625 RESID 102 (G): N 105.767 105.767 103.911 1.856 RESID 102 (G): CA 45.341 45.341 46.826 -1.485 RESID 102 (G): H 8.591 8.591 8.541 0.050 RESID 103 (E): N 116.366 116.366 120.166 -3.800 RESID 103 (E): HA 4.067 4.067 4.318 -0.251 RESID 103 (E): CA 55.446 55.446 57.920 -2.474 RESID 103 (E): CB 27.377 27.377 30.155 -2.778 RESID 103 (E): H 7.471 7.471 7.908 -0.437 RESID 104 (V): N 108.377 108.377 113.592 -5.215 RESID 104 (V): HA 4.756 4.756 4.323 0.433 RESID 104 (V): CA 57.855 57.855 63.239 -5.384 RESID 104 (V): CB 30.878 30.878 33.374 -2.496 RESID 104 (V): H 7.016 7.016 7.836 -0.820 RESID 105 (I): N 123.784 123.784 122.652 1.132 RESID 105 (I): HA 3.754 3.754 3.509 0.245 RESID 105 (I): CA 58.400 58.400 64.314 -5.914 RESID 105 (I): CB 35.411 35.411 37.489 -2.078 RESID 105 (I): H 7.197 7.197 8.618 -1.421 RESID 106 (Q): N 121.117 121.117 118.822 2.295 RESID 106 (Q): HA 3.655 3.655 3.885 -0.230 RESID 106 (Q): CA 58.334 58.334 59.306 -0.972 RESID 106 (Q): CB 26.892 26.892 27.217 -0.325 RESID 106 (Q): H 8.549 8.549 8.536 0.013 RESID 107 (E): N 122.716 122.716 121.459 1.257 RESID 107 (E): HA 3.837 3.837 4.016 -0.179 RESID 107 (E): CA 56.588 56.588 58.597 -2.009 RESID 107 (E): CB 26.534 26.534 28.864 -2.330 RESID 107 (E): H 7.762 7.762 8.045 -0.283 RESID 108 (L): N 116.615 116.615 120.838 -4.223 RESID 108 (L): HA 3.979 3.979 3.881 0.099 RESID 108 (L): CA 54.794 54.794 57.820 -3.026 RESID 108 (L): CB 38.497 38.497 41.626 -3.128 RESID 108 (L): H 8.016 8.016 7.754 0.262 RESID 109 (L): N 118.708 118.708 118.724 -0.016 RESID 109 (L): HA 3.840 3.840 3.710 0.130 RESID 109 (L): CA 55.726 55.726 58.368 -2.642 RESID 109 (L): CB 41.322 41.322 41.377 -0.055 RESID 109 (L): H 8.801 8.801 8.477 0.324 RESID 110 (S): N 114.083 114.083 114.176 -0.093 RESID 110 (S): HA 3.848 3.848 3.468 0.380 RESID 110 (S): CA 60.127 60.127 61.041 -0.914 RESID 110 (S): CB 60.300 60.300 61.347 -1.047 RESID 110 (S): H 8.161 8.161 7.735 0.426 RESID 111 (D): N 120.151 120.151 123.295 -3.144 RESID 111 (D): HA 4.342 4.342 4.149 0.193 RESID 111 (D): CA 54.767 54.767 57.104 -2.337 RESID 111 (D): CB 39.744 39.744 40.106 -0.362 RESID 111 (D): H 7.614 7.614 7.787 -0.173 RESID 112 (A): N 116.927 116.927 122.424 -5.497 RESID 112 (A): HA 3.589 3.589 3.845 -0.256 RESID 112 (A): CA 52.723 52.723 55.402 -2.679 RESID 112 (A): CB 17.647 17.647 18.441 -0.794 RESID 112 (A): H 7.662 7.662 8.085 -0.423 RESID 113 (I): N 119.039 119.039 118.680 0.359 RESID 113 (I): HA 3.227 3.227 3.718 -0.491 RESID 113 (I): CA 63.680 63.680 64.509 -0.829 RESID 113 (I): CB 36.159 36.159 37.100 -0.941 RESID 113 (I): H 8.681 8.681 8.030 0.651 RESID 114 (A): N 120.055 120.055 123.311 -3.256 RESID 114 (A): HA 3.907 3.907 3.953 -0.046 RESID 114 (A): CA 52.588 52.588 55.017 -2.429 RESID 114 (A): CB 16.131 16.131 18.134 -2.003 RESID 114 (A): H 7.716 7.716 8.043 -0.327 RESID 115 (K): N 113.845 113.845 118.040 -4.195 RESID 115 (K): HA 4.083 4.083 4.042 0.041 RESID 115 (K): CA 53.955 53.955 58.071 -4.116 RESID 115 (K): CB 31.633 31.633 32.825 -1.192 RESID 115 (K): H 7.248 7.248 8.387 -1.139 RESID 116 (S): N 115.794 115.794 114.074 1.720 RESID 116 (S): HA 4.503 4.503 4.312 0.191 RESID 116 (S): CA 57.848 57.848 58.979 -1.131 RESID 116 (S): CB 63.380 63.380 64.186 -0.806 RESID 116 (S): H 7.124 7.124 8.065 -0.941 RESID 117 (N): N 119.747 119.747 118.235 1.512 RESID 117 (N): HA 4.522 4.522 4.773 -0.251 RESID 117 (N): CA 49.342 49.342 51.493 -2.151 RESID 117 (N): CB 35.282 35.282 40.335 -5.053 RESID 117 (N): H 8.457 8.457 8.420 0.037 RESID 118 (Q): N 117.591 117.591 120.643 -3.052 RESID 118 (Q): HA 3.777 3.777 3.850 -0.073 RESID 118 (Q): CA 57.184 57.184 60.460 -3.276 RESID 118 (Q): CB 31.541 31.541 28.121 3.420 RESID 118 (Q): H 8.418 8.418 8.877 -0.459 RESID 119 (D): N 119.281 119.281 117.621 1.660 RESID 119 (D): HA 4.290 4.290 4.476 -0.186 RESID 119 (D): CA 54.593 54.593 56.966 -2.373 RESID 119 (D): CB 38.903 38.903 40.358 -1.455 RESID 119 (D): H 7.973 7.973 8.544 -0.571 RESID 120 (H): N 118.871 118.871 117.782 1.089 RESID 120 (H): HA 4.340 4.340 4.074 0.266 RESID 120 (H): CA 55.758 55.758 58.958 -3.200 RESID 120 (H): CB 27.728 27.728 29.629 -1.901 RESID 120 (H): H 8.702 8.702 8.392 0.310 RESID 121 (K): N 120.739 120.739 118.794 1.945 RESID 121 (K): HA 3.768 3.768 3.948 -0.180 RESID 121 (K): CA 59.685 59.685 59.394 0.291 RESID 121 (K): CB 30.924 30.924 31.641 -0.717 RESID 121 (K): H 8.990 8.990 8.863 0.127 RESID 122 (E): N 117.889 117.889 119.546 -1.657 RESID 122 (E): HA 4.062 4.062 4.010 0.052 RESID 122 (E): CA 56.105 56.105 59.440 -3.335 RESID 122 (E): CB 26.691 26.691 29.152 -2.461 RESID 122 (E): H 7.615 7.615 8.105 -0.490 RESID 123 (K): N 119.139 119.139 119.085 0.054 RESID 123 (K): HA 3.959 3.959 4.050 -0.091 RESID 123 (K): CA 56.602 56.602 58.529 -1.927 RESID 123 (K): CB 30.223 30.223 31.701 -1.478 RESID 123 (K): H 7.550 7.550 7.692 -0.142 RESID 124 (I): N 123.103 123.103 120.049 3.054 RESID 124 (I): HA 3.226 3.226 3.415 -0.189 RESID 124 (I): CA 63.684 63.684 65.861 -2.177 RESID 124 (I): CB 34.743 34.743 37.544 -2.801 RESID 124 (I): H 8.356 8.356 7.752 0.604 RESID 125 (R): N 122.162 122.162 119.811 2.351 RESID 125 (R): HA 3.106 3.106 3.842 -0.736 RESID 125 (R): CA 58.024 58.024 59.442 -1.418 RESID 125 (R): CB 31.971 31.971 30.089 1.882 RESID 125 (R): H 7.988 7.988 7.725 0.263 RESID 126 (M): N 115.215 115.215 119.024 -3.809 RESID 126 (M): HA 3.973 3.973 4.135 -0.162 RESID 126 (M): CA 55.896 55.896 57.732 -1.836 RESID 126 (M): CB 29.856 29.856 31.938 -2.082 RESID 126 (M): H 7.455 7.455 7.778 -0.323 RESID 127 (L): N 122.351 122.351 120.613 1.738 RESID 127 (L): HA 3.552 3.552 3.689 -0.137 RESID 127 (L): CA 54.788 54.788 58.096 -3.308 RESID 127 (L): CB 39.278 39.278 41.203 -1.925 RESID 127 (L): H 7.479 7.479 7.857 -0.378 RESID 128 (L): HA 3.883 3.883 3.631 0.252 RESID 128 (L): CA 55.347 55.347 58.543 -3.196 RESID 128 (L): CB 38.809 38.809 41.400 -2.591 RESID 128 (L): H 7.841 7.841 7.893 -0.052 RESID 129 (D): N 116.915 116.915 119.693 -2.778 RESID 129 (D): HA 4.387 4.387 4.329 0.058 RESID 129 (D): CA 52.599 52.599 58.258 -5.659 RESID 129 (D): CB 37.866 37.866 40.796 -2.930 RESID 129 (D): H 7.034 7.034 7.655 -0.621 RESID 130 (I): N 124.155 124.155 120.253 3.902 RESID 130 (I): HA 3.643 3.643 3.682 -0.039 RESID 130 (I): CA 63.376 63.376 65.778 -2.402 RESID 130 (I): CB 34.784 34.784 37.903 -3.119 RESID 130 (I): H 7.671 7.671 7.627 0.044 RESID 131 (W): N 125.421 125.421 120.738 4.683 RESID 131 (W): H 8.831 8.831 8.149 0.682 RESID 142 (L): HA 7.439 7.439 4.900 2.539 RESID 143 (N): HA 4.483 4.483 4.284 0.199 RESID 143 (N): CA 51.737 51.737 56.119 -4.382 RESID 144 (A): N 121.013 121.013 122.519 -1.506 RESID 144 (A): HA 4.104 4.104 4.082 0.022 RESID 144 (A): CA 52.678 52.678 54.873 -2.195 RESID 144 (A): CB 15.376 15.376 18.577 -3.201 RESID 144 (A): H 8.212 8.212 8.160 0.052 RESID 145 (I): N 117.646 117.646 115.499 2.147 RESID 145 (I): HA 3.828 3.828 3.887 -0.059 RESID 145 (I): CA 58.344 58.344 63.002 -4.658 RESID 145 (I): CB 37.142 37.142 36.556 0.586 RESID 145 (I): H 7.183 7.183 7.860 -0.677 RESID 146 (R): N 121.150 121.150 121.603 -0.453 RESID 146 (R): HA 3.902 3.902 3.933 -0.031 RESID 146 (R): CA 58.465 58.465 58.983 -0.519 RESID 146 (R): CB 27.783 27.783 30.089 -2.306 RESID 146 (R): H 8.477 8.477 7.757 0.720 RESID 147 (S): N 111.836 111.836 116.638 -4.802 RESID 147 (S): HA 4.162 4.162 4.488 -0.326 RESID 147 (S): CA 58.642 58.642 58.332 0.310 RESID 147 (S): CB 60.972 60.972 62.866 -1.894 RESID 147 (S): H 8.187 8.187 7.892 0.295 RESID 148 (K): N 118.675 118.675 124.346 -5.671 RESID 148 (K): HA 4.138 4.138 3.922 0.216 RESID 148 (K): CA 56.017 56.017 59.631 -3.614 RESID 148 (K): CB 31.780 31.780 31.833 -0.053 RESID 148 (K): H 7.837 7.837 8.172 -0.335 RESID 149 (C): N 113.256 113.256 117.683 -4.427 RESID 149 (C): HA 4.592 4.592 4.028 0.564 RESID 149 (C): CA 52.012 52.012 62.874 -10.862 RESID 149 (C): H 8.267 8.267 8.280 -0.013 RESID 150 (F): N 116.623 116.623 120.112 -3.489 RESID 150 (F): HA 4.944 4.944 4.013 0.931 RESID 150 (F): CA 54.409 54.409 62.030 -7.621 RESID 150 (F): CB 37.053 37.053 37.593 -0.540 RESID 150 (F): H 7.373 7.373 8.503 -1.130 RESID 151 (A): N 122.583 122.583 121.239 1.344 RESID 151 (A): HA 4.179 4.179 3.816 0.363 RESID 151 (A): CA 50.641 50.641 55.265 -4.624 RESID 151 (A): CB 15.939 15.939 18.282 -2.343 RESID 151 (A): H 7.710 7.710 8.506 -0.796 RESID 152 (M): N 118.250 118.250 115.869 2.381 RESID 152 (M): HA 4.262 4.262 3.911 0.351 RESID 152 (M): CA 53.482 53.482 59.061 -5.579 RESID 152 (M): CB 30.488 30.488 32.067 -1.579 RESID 152 (M): H 8.086 8.086 8.407 -0.321 RESID 153 (D): N 121.780 121.780 118.350 3.430 RESID 153 (D): HA 4.478 4.478 4.440 0.038 RESID 153 (D): CA 51.626 51.626 56.780 -5.154 RESID 153 (D): CB 38.460 38.460 41.695 -3.235 RESID 153 (D): H 8.299 8.299 7.857 0.442 RESID 154 (L): N 122.337 122.337 116.201 6.136 RESID 154 (L): HA 4.108 4.108 4.097 0.011 RESID 154 (L): CA 52.853 52.853 56.865 -4.012 RESID 154 (L): CB 39.716 39.716 41.501 -1.785 RESID 154 (L): H 8.072 8.072 7.720 0.352 RESID 155 (E): N 119.995 119.995 119.294 0.701 RESID 155 (E): HA 3.995 3.995 4.008 -0.013 RESID 155 (E): CA 54.299 54.299 57.814 -3.515 RESID 155 (E): CB 27.634 27.634 29.108 -1.474 RESID 155 (E): H 8.151 8.151 8.112 0.039 RESID 156 (H): N 118.980 118.980 123.315 -4.335 RESID 156 (H): HA 4.220 4.220 4.405 -0.185 RESID 156 (H): CA 53.443 53.443 58.043 -4.600 RESID 156 (H): H 8.007 8.007 8.326 -0.319 RESID 157 (H): N 121.956 121.956 118.838 3.118 RESID 157 (H): HA 4.411 4.411 4.527 -0.116 RESID 157 (H): CA 53.252 53.252 55.309 -2.057 RESID 157 (H): H 8.580 8.580 8.340 0.240 RESID 158 (H): N 125.474 125.474 123.067 2.407 RESID 158 (H): CA 54.628 54.628 56.749 -2.121 RESID 158 (H): H 7.906 7.906 8.594 -0.688 N HA C CA CB H RESID 5 (D): 3.567 -0.109 ----- -2.593 -2.090 -0.179 RESID 6 (D): 2.488 -0.327 ----- -0.645 -3.553 0.476 RESID 7 (F): 3.240 -0.251 ----- -1.560 -2.932 -0.428 RESID 8 (Q): -3.760 -0.100 ----- -4.007 -3.477 0.058 RESID 9 (N): -0.268 0.025 ----- -2.197 -1.377 -0.056 RESID 10 (F): 3.908 -0.189 ----- -1.925 -2.971 -0.010 RESID 11 (V): -0.066 -0.190 ----- -2.054 -1.556 -0.401 RESID 12 (A): -2.122 0.048 ----- -3.291 -2.297 -0.513 RESID 13 (T): 0.532 -0.242 ----- -1.860 -3.091 -0.322 RESID 14 (L): 4.346 0.086 ----- -2.389 -2.450 0.556 RESID 15 (E): -2.250 -0.053 ----- -3.456 -2.175 0.130 RESID 16 (S): 0.373 -0.006 ----- -2.615 -2.992 -0.435 RESID 17 (F): 1.695 -0.326 ----- -1.468 -1.948 0.671 RESID 18 (K): -1.701 0.061 ----- -1.944 -2.229 0.095 RESID 19 (D): -2.668 0.077 ----- -3.567 -2.493 -0.394 RESID 20 (L): -1.436 0.296 ----- -3.946 ----- -0.318 RESID 21 (K): 4.138 0.018 ----- -0.956 -0.720 1.138 RESID 22 (S): -2.276 -0.145 ----- -2.933 -0.584 0.799 RESID 23 (G): -2.158 ----- ----- -0.952 ----- -1.163 RESID 24 (I): -1.904 0.632 ----- -2.966 1.725 0.271 RESID 25 (S): -4.305 0.461 ----- -4.244 -2.837 -2.195 RESID 26 (G): 6.852 ----- ----- -1.511 ----- -0.490 RESID 27 (S): 2.973 0.396 ----- -2.753 -0.970 2.021 RESID 28 (R): 3.480 -0.068 ----- -2.309 -1.498 0.477 RESID 29 (I): 0.821 0.180 ----- -0.395 -1.675 0.952 RESID 30 (K): 4.027 0.130 ----- -2.666 -2.939 0.316 RESID 31 (K): 0.789 0.031 ----- -1.787 -1.857 -0.279 RESID 32 (L): -0.895 -0.037 ----- -3.213 -1.511 0.257 RESID 33 (T): 0.806 -0.239 ----- -2.613 -2.084 -0.298 RESID 34 (T): 1.004 -0.164 ----- -1.960 -2.034 0.618 RESID 35 (Y): -2.720 0.156 ----- -1.562 -2.062 -0.508 RESID 36 (A): -0.456 0.093 ----- -1.740 -3.721 0.172 RESID 37 (L): 2.581 0.224 ----- -3.618 -1.718 0.303 RESID 38 (D): 1.352 0.268 ----- -3.954 -2.115 -0.423 RESID 39 (H): 0.671 -0.078 ----- -1.719 -3.630 -0.617 RESID 40 (I): -0.744 -0.491 ----- 1.218 -1.090 -0.605 RESID 41 (D): -3.403 -0.441 ----- -0.213 -3.668 -0.062 RESID 42 (I): 1.291 0.088 ----- -2.343 -3.615 0.192 RESID 43 (E): -2.195 -0.065 ----- -2.837 -4.501 0.178 RESID 44 (S): -2.454 -0.156 ----- -2.174 -2.869 0.123 RESID 45 (K): -0.041 0.031 ----- -2.630 -0.812 -0.895 RESID 46 (I): -0.767 -0.585 ----- -1.942 -0.871 -0.739 RESID 47 (I): -0.650 0.100 ----- -5.409 -4.304 1.254 RESID 48 (S): -3.017 -0.169 ----- -2.361 -2.865 -1.130 RESID 49 (L): -3.342 -0.006 ----- -2.784 -2.330 -0.867 RESID 50 (I): -2.053 0.597 ----- -2.221 ----- 0.282 RESID 51 (I): 3.852 -0.083 ----- -1.794 -1.894 0.116 RESID 52 (D): -0.243 -0.069 ----- -2.546 -3.188 -0.559 RESID 53 (Y): -2.051 -0.282 ----- -1.368 -2.640 -0.605 RESID 54 (S): -4.366 -0.256 ----- -2.899 -1.049 -0.660 RESID 55 (R): -6.753 0.091 ----- -1.799 -0.764 0.233 RESID 56 (L): -3.645 0.232 ----- -4.528 -1.117 -0.289 RESID 57 (C): 4.702 -0.206 ----- -3.175 -5.207 0.397 RESID 58 (P): ----- -0.144 ----- -2.317 -2.243 ----- RESID 59 (D): 5.805 -0.235 ----- -2.272 -2.955 -0.060 RESID 60 (S): -5.688 0.034 ----- -4.510 -1.613 -0.334 RESID 61 (H): 2.139 0.094 ----- -3.417 0.994 0.064 RESID 62 (K): 0.730 -0.211 ----- -4.044 -1.912 -0.525 RESID 63 (L): -1.873 -0.343 ----- -1.021 -3.251 -0.086 RESID 64 (G): -0.421 ----- ----- -2.398 ----- 0.721 RESID 65 (S): -0.904 0.241 ----- -2.860 4.372 -0.807 RESID 66 (L): 1.220 0.383 ----- -4.231 -3.057 -0.430 RESID 67 (Y): 4.115 0.339 ----- -7.640 -3.283 0.464 RESID 68 (I): 0.984 -0.266 ----- -1.929 -1.714 -0.123 RESID 69 (I): -1.366 -0.156 ----- -2.484 -1.483 -1.684 RESID 70 (D): -1.833 -0.163 ----- -2.483 0.470 0.617 RESID 71 (S): -5.760 -0.142 ----- -2.743 -1.921 0.055 RESID 72 (I): -3.598 -0.219 ----- -1.677 -1.721 -0.031 RESID 73 (G): -0.282 ----- ----- -2.404 ----- 0.283 RESID 74 (R): -4.423 0.165 ----- -0.776 -2.285 0.598 RESID 75 (A): 1.875 0.223 ----- -2.440 -3.102 -0.212 RESID 76 (Y): 0.504 0.304 ----- -4.888 -3.827 0.137 RESID 77 (L): 3.034 0.059 ----- -3.876 -1.723 0.149 RESID 78 (D): 1.871 0.059 ----- -2.850 -2.662 -0.120 RESID 79 (E): 2.030 0.012 ----- -2.653 -2.117 -0.697 RESID 80 (T): -4.894 0.208 ----- -3.326 -1.156 -0.071 RESID 81 (R): -0.764 0.085 ----- -3.870 ----- -0.888 RESID 82 (S): 0.733 0.070 ----- -4.515 8.958 -0.257 RESID 83 (N): 3.463 -0.259 ----- -3.345 ----- -0.187 RESID 84 (S): 3.680 -0.227 ----- -1.433 ----- 0.331 RESID 85 (N): 1.330 -0.241 ----- -1.092 ----- 0.151 RESID 86 (S): 2.796 -0.070 ----- -1.994 ----- 0.045 RESID 87 (S): 3.062 -0.583 ----- -3.000 ----- -0.070 RESID 88 (S): 3.987 ----- ----- -5.601 ----- -0.321 RESID 89 (N): -4.490 ----- ----- 4.109 ----- -0.447 RESID 90 (K): 9.457 ----- ----- 1.429 ----- 0.034 RESID 91 (P): ----- -1.206 ----- -2.537 -3.830 ----- RESID 92 (G): 5.710 ----- ----- -2.674 ----- 1.380 RESID 93 (T): -3.554 -0.499 ----- -3.925 -0.151 -0.410 RESID 94 (C): -1.104 -0.141 ----- -3.204 -1.850 0.048 RESID 95 (A): -1.412 0.074 ----- -2.707 -2.122 -0.036 RESID 96 (H): 0.255 -0.030 ----- -1.279 -2.084 -0.317 RESID 97 (A): 0.830 -0.152 ----- -2.428 -0.920 -1.224 RESID 98 (I): -3.308 -0.022 ----- -2.915 -1.669 -0.517 RESID 99 (N): 2.335 -0.060 ----- -2.627 -2.264 -0.162 RESID 100 (T): 0.867 -0.433 ----- -2.721 -2.823 -0.045 RESID 101 (L): ----- -0.177 ----- -3.670 -0.529 -0.625 RESID 102 (G): 1.856 ----- ----- -1.485 ----- 0.050 RESID 103 (E): -3.800 -0.251 ----- -2.474 -2.778 -0.437 RESID 104 (V): -5.215 0.433 ----- -5.384 -2.496 -0.820 RESID 105 (I): 1.132 0.245 ----- -5.914 -2.078 -1.421 RESID 106 (Q): 2.295 -0.230 ----- -0.972 -0.325 0.013 RESID 107 (E): 1.257 -0.179 ----- -2.009 -2.330 -0.283 RESID 108 (L): -4.223 0.099 ----- -3.026 -3.128 0.262 RESID 109 (L): -0.016 0.130 ----- -2.642 -0.055 0.324 RESID 110 (S): -0.093 0.380 ----- -0.914 -1.047 0.426 RESID 111 (D): -3.144 0.193 ----- -2.337 -0.362 -0.173 RESID 112 (A): -5.497 -0.256 ----- -2.679 -0.794 -0.423 RESID 113 (I): 0.359 -0.491 ----- -0.829 -0.941 0.651 RESID 114 (A): -3.256 -0.046 ----- -2.429 -2.003 -0.327 RESID 115 (K): -4.195 0.041 ----- -4.116 -1.192 -1.139 RESID 116 (S): 1.720 0.191 ----- -1.131 -0.806 -0.941 RESID 117 (N): 1.512 -0.251 ----- -2.151 -5.053 0.037 RESID 118 (Q): -3.052 -0.073 ----- -3.276 3.420 -0.459 RESID 119 (D): 1.660 -0.186 ----- -2.373 -1.455 -0.571 RESID 120 (H): 1.089 0.266 ----- -3.200 -1.901 0.310 RESID 121 (K): 1.945 -0.180 ----- 0.291 -0.717 0.127 RESID 122 (E): -1.657 0.052 ----- -3.335 -2.461 -0.490 RESID 123 (K): 0.054 -0.091 ----- -1.927 -1.478 -0.142 RESID 124 (I): 3.054 -0.189 ----- -2.177 -2.801 0.604 RESID 125 (R): 2.351 -0.736 ----- -1.418 1.882 0.263 RESID 126 (M): -3.809 -0.162 ----- -1.836 -2.082 -0.323 RESID 127 (L): 1.738 -0.137 ----- -3.308 -1.925 -0.378 RESID 128 (L): ----- 0.252 ----- -3.196 -2.591 -0.052 RESID 129 (D): -2.778 0.058 ----- -5.659 -2.930 -0.621 RESID 130 (I): 3.902 -0.039 ----- -2.402 -3.119 0.044 RESID 131 (W): 4.683 ----- ----- ----- ----- 0.682 RESID 142 (L): ----- 2.539 ----- ----- ----- ----- RESID 143 (N): ----- 0.199 ----- -4.382 ----- ----- RESID 144 (A): -1.506 0.022 ----- -2.195 -3.201 0.052 RESID 145 (I): 2.147 -0.059 ----- -4.658 0.586 -0.677 RESID 146 (R): -0.453 -0.031 ----- -0.519 -2.306 0.720 RESID 147 (S): -4.802 -0.326 ----- 0.310 -1.894 0.295 RESID 148 (K): -5.671 0.216 ----- -3.614 -0.053 -0.335 RESID 149 (C): -4.427 0.564 ----- -10.862 ----- -0.013 RESID 150 (F): -3.489 0.931 ----- -7.621 -0.540 -1.130 RESID 151 (A): 1.344 0.363 ----- -4.624 -2.343 -0.796 RESID 152 (M): 2.381 0.351 ----- -5.579 -1.579 -0.321 RESID 153 (D): 3.430 0.038 ----- -5.154 -3.235 0.442 RESID 154 (L): 6.136 0.011 ----- -4.012 -1.785 0.352 RESID 155 (E): 0.701 -0.013 ----- -3.515 -1.474 0.039 RESID 156 (H): -4.335 -0.185 ----- -4.600 ----- -0.319 RESID 157 (H): 3.118 -0.116 ----- -2.057 ----- 0.240 RESID 158 (H): 2.407 ----- ----- -2.121 ----- -0.688 DATA CS_STAT_INFO N RMS: 3.071 ppm Count: 138 Average Difference: 0.009 +/- 3.082 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 146 Average Difference: 0.015 +/- 0.363 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: 3.186 ppm Count: 143 Average Difference: 2.707 +/- 1.686 ppm DATA CS_STAT_INFO CB RMS: 2.508 ppm Count: 120 Average Difference: 1.812 +/- 1.741 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 140 Average Difference: 0.117 +/- 0.583 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (D): HA 4.315 4.315 4.589 -0.274 RESID 4 (D): CA 51.714 51.714 55.447 -3.732 RESID 5 (D): N 120.880 120.880 121.204 -0.324 RESID 5 (D): HA 4.454 4.454 4.706 -0.252 RESID 5 (D): CA 52.575 52.575 54.519 -1.944 RESID 5 (D): CB 38.724 38.724 42.014 -3.290 RESID 5 (D): H 8.277 8.277 8.615 -0.338 RESID 6 (D): N 120.876 120.876 120.246 0.630 RESID 6 (D): HA 4.482 4.482 4.853 -0.371 RESID 6 (D): CA 52.962 52.962 55.864 -2.902 RESID 6 (D): CB 38.558 38.558 41.652 -3.094 RESID 6 (D): H 8.497 8.497 8.134 0.363 RESID 7 (F): N 122.789 122.789 119.644 3.145 RESID 7 (F): HA 4.109 4.109 4.417 -0.308 RESID 7 (F): CA 58.870 58.870 60.806 -1.936 RESID 7 (F): CB 36.667 36.667 38.986 -2.319 RESID 7 (F): H 8.337 8.337 8.692 -0.355 RESID 8 (Q): N 116.255 116.255 119.090 -2.835 RESID 8 (Q): HA 3.749 3.749 3.961 -0.212 RESID 8 (Q): CA 55.726 55.726 60.119 -4.393 RESID 8 (Q): CB 24.788 24.788 28.138 -3.350 RESID 8 (Q): H 8.488 8.488 8.735 -0.247 RESID 9 (N): N 118.242 118.242 117.769 0.473 RESID 9 (N): HA 4.314 4.314 4.364 -0.050 RESID 9 (N): CA 53.575 53.575 56.709 -3.134 RESID 9 (N): CB 36.253 36.253 38.254 -2.001 RESID 9 (N): H 7.801 7.801 7.778 0.023 RESID 10 (F): N 124.982 124.982 121.126 3.856 RESID 10 (F): HA 3.454 3.454 3.792 -0.338 RESID 10 (F): CA 58.994 58.994 61.298 -2.304 RESID 10 (F): CB 35.035 35.035 38.252 -3.217 RESID 10 (F): H 6.924 6.924 7.413 -0.489 RESID 11 (V): N 118.513 118.513 118.940 -0.427 RESID 11 (V): HA 2.834 2.834 3.118 -0.284 RESID 11 (V): CA 64.231 64.231 66.638 -2.407 RESID 11 (V): CB 30.078 30.078 31.056 -0.978 RESID 11 (V): H 7.448 7.448 7.836 -0.388 RESID 12 (A): N 119.214 119.214 121.385 -2.171 RESID 12 (A): HA 3.884 3.884 3.783 0.101 RESID 12 (A): CA 52.426 52.426 55.652 -3.226 RESID 12 (A): CB 15.649 15.649 17.950 -2.301 RESID 12 (A): H 8.028 8.028 8.497 -0.469 RESID 13 (T): N 116.435 116.435 116.068 0.367 RESID 13 (T): HA 3.624 3.624 3.930 -0.306 RESID 13 (T): CA 64.041 64.041 66.477 -2.436 RESID 13 (T): CB 65.118 65.118 68.283 -3.165 RESID 13 (T): H 7.638 7.638 7.785 -0.147 RESID 14 (L): N 126.284 126.284 121.903 4.381 RESID 14 (L): HA 3.630 3.630 3.608 0.022 RESID 14 (L): CA 55.487 55.487 58.026 -2.539 RESID 14 (L): CB 38.852 38.852 41.250 -2.398 RESID 14 (L): H 7.975 7.975 7.521 0.454 RESID 15 (E): N 116.145 116.145 118.265 -2.120 RESID 15 (E): HA 3.817 3.817 3.864 -0.047 RESID 15 (E): CA 56.394 56.394 59.983 -3.589 RESID 15 (E): CB 26.908 26.908 29.186 -2.278 RESID 15 (E): H 8.503 8.503 8.574 -0.071 RESID 16 (S): N 114.452 114.452 115.537 -1.085 RESID 16 (S): HA 4.196 4.196 4.126 0.070 RESID 16 (S): CA 58.515 58.515 61.188 -2.673 RESID 16 (S): CB 60.155 60.155 62.917 -2.762 RESID 16 (S): H 7.643 7.643 8.123 -0.480 RESID 17 (F): N 124.020 124.020 122.212 1.808 RESID 17 (F): HA 3.824 3.824 4.103 -0.279 RESID 17 (F): CA 59.335 59.335 61.499 -2.164 RESID 17 (F): CB 36.854 36.854 39.082 -2.228 RESID 17 (F): H 8.082 8.082 7.930 0.152 RESID 18 (K): N 116.570 116.570 118.100 -1.530 RESID 18 (K): HA 3.947 3.947 4.173 -0.226 RESID 18 (K): CA 56.855 56.855 59.200 -2.345 RESID 18 (K): CB 29.452 29.452 31.739 -2.287 RESID 18 (K): H 7.849 7.849 7.927 -0.078 RESID 19 (D): N 116.332 116.332 119.677 -3.345 RESID 19 (D): HA 4.539 4.539 4.479 0.060 RESID 19 (D): CA 52.157 52.157 55.940 -3.783 RESID 19 (D): CB 38.703 38.703 41.515 -2.812 RESID 19 (D): H 7.276 7.276 7.726 -0.450 RESID 20 (L): N 119.769 119.769 119.617 0.152 RESID 20 (L): HA 4.399 4.399 4.302 0.097 RESID 20 (L): CA 50.999 50.999 54.709 -3.710 RESID 20 (L): H 7.226 7.226 7.494 -0.268 RESID 21 (K): N 126.041 126.041 120.764 5.277 RESID 21 (K): HA 4.063 4.063 4.534 -0.471 RESID 21 (K): CA 56.849 56.849 55.308 1.541 RESID 21 (K): CB 31.634 31.634 30.228 1.406 RESID 21 (K): H 9.203 9.203 8.435 0.768 RESID 22 (S): N 109.885 109.885 114.405 -4.520 RESID 22 (S): HA 4.322 4.322 4.129 0.193 RESID 22 (S): CA 55.254 55.254 59.008 -3.755 RESID 22 (S): CB 62.254 62.254 62.128 0.126 RESID 22 (S): H 8.607 8.607 8.114 0.493 RESID 23 (G): N 106.286 106.286 109.239 -2.953 RESID 23 (G): CA 43.980 43.980 44.982 -1.002 RESID 23 (G): H 6.619 6.619 8.447 -1.828 RESID 24 (I): N 118.883 118.883 119.030 -0.147 RESID 24 (I): HA 3.984 3.984 3.622 0.362 RESID 24 (I): CA 59.167 59.167 61.291 -2.124 RESID 24 (I): CB 39.646 39.646 37.427 2.219 RESID 24 (I): H 7.929 7.929 8.127 -0.198 RESID 25 (S): N 117.952 117.952 118.361 -0.409 RESID 25 (S): HA 5.093 5.093 4.483 0.610 RESID 25 (S): CA 52.534 52.534 57.663 -5.129 RESID 25 (S): CB 61.938 61.938 64.033 -2.095 RESID 25 (S): H 5.660 5.660 7.696 -2.036 RESID 26 (G): N 120.266 120.266 114.859 5.407 RESID 26 (G): CA 45.487 45.487 47.474 -1.987 RESID 26 (G): H 8.596 8.596 9.107 -0.511 RESID 27 (S): N 120.500 120.500 117.392 3.108 RESID 27 (S): HA 4.410 4.410 4.209 0.201 RESID 27 (S): CA 58.793 58.793 61.706 -2.913 RESID 27 (S): CB 62.224 62.224 62.735 -0.511 RESID 27 (S): H 9.846 9.846 8.252 1.594 RESID 28 (R): N 123.779 123.779 120.922 2.857 RESID 28 (R): HA 3.885 3.885 4.048 -0.163 RESID 28 (R): CA 56.840 56.840 59.109 -2.269 RESID 28 (R): CB 28.114 28.114 29.485 -1.371 RESID 28 (R): H 8.034 8.034 7.477 0.557 RESID 29 (I): N 120.700 120.700 120.273 0.427 RESID 29 (I): HA 3.472 3.472 3.646 -0.174 RESID 29 (I): CA 64.629 64.629 65.287 -0.658 RESID 29 (I): CB 35.668 35.668 37.491 -1.823 RESID 29 (I): H 8.374 8.374 7.740 0.634 RESID 30 (K): N 124.209 124.209 120.443 3.766 RESID 30 (K): HA 4.028 4.028 3.940 0.088 RESID 30 (K): CA 57.401 57.401 60.282 -2.881 RESID 30 (K): CB 29.280 29.280 32.294 -3.014 RESID 30 (K): H 8.231 8.231 8.157 0.074 RESID 31 (K): N 120.422 120.422 119.679 0.743 RESID 31 (K): HA 4.038 4.038 4.068 -0.030 RESID 31 (K): CA 57.618 57.618 59.520 -1.902 RESID 31 (K): CB 30.169 30.169 32.145 -1.976 RESID 31 (K): H 7.449 7.449 7.886 -0.437 RESID 32 (L): N 118.348 118.348 119.580 -1.232 RESID 32 (L): HA 4.061 4.061 4.179 -0.118 RESID 32 (L): CA 55.410 55.410 58.768 -3.358 RESID 32 (L): CB 39.782 39.782 41.379 -1.597 RESID 32 (L): H 8.186 8.186 8.086 0.100 RESID 33 (T): N 116.500 116.500 115.622 0.878 RESID 33 (T): HA 3.662 3.662 3.983 -0.321 RESID 33 (T): CA 64.726 64.726 67.518 -2.792 RESID 33 (T): CB 66.097 66.097 68.223 -2.126 RESID 33 (T): H 8.066 8.066 8.480 -0.414 RESID 34 (T): N 119.029 119.029 118.302 0.727 RESID 34 (T): HA 3.759 3.759 3.886 -0.127 RESID 34 (T): CA 64.291 64.291 66.561 -2.270 RESID 34 (T): CB 66.733 66.733 68.969 -2.236 RESID 34 (T): H 8.685 8.685 8.099 0.586 RESID 35 (Y): N 120.298 120.298 122.293 -1.995 RESID 35 (Y): HA 4.202 4.202 4.029 0.173 RESID 35 (Y): CA 60.154 60.154 61.510 -1.356 RESID 35 (Y): CB 36.010 36.010 38.257 -2.247 RESID 35 (Y): H 7.663 7.663 8.216 -0.553 RESID 36 (A): N 121.480 121.480 121.999 -0.519 RESID 36 (A): HA 3.912 3.912 3.889 0.023 RESID 36 (A): CA 53.136 53.136 54.916 -1.780 RESID 36 (A): CB 14.873 14.873 18.462 -3.589 RESID 36 (A): H 8.543 8.543 8.421 0.122 RESID 37 (L): N 120.767 120.767 118.659 2.108 RESID 37 (L): HA 4.103 4.103 3.971 0.132 RESID 37 (L): CA 54.840 54.840 58.394 -3.554 RESID 37 (L): CB 40.182 40.182 42.084 -1.902 RESID 37 (L): H 8.351 8.351 8.150 0.201 RESID 38 (D): N 119.008 119.008 116.683 2.325 RESID 38 (D): HA 4.456 4.456 4.281 0.175 RESID 38 (D): CA 52.140 52.140 55.711 -3.571 RESID 38 (D): CB 38.899 38.899 40.977 -2.078 RESID 38 (D): H 7.557 7.557 7.995 -0.438 RESID 39 (H): N 118.142 118.142 117.249 0.893 RESID 39 (H): HA 4.625 4.625 4.634 -0.009 RESID 39 (H): CA 52.146 52.146 54.821 -2.675 RESID 39 (H): CB 25.506 25.506 30.130 -4.624 RESID 39 (H): H 7.094 7.094 7.448 -0.354 RESID 40 (I): N 121.885 121.885 122.292 -0.407 RESID 40 (I): HA 3.426 3.426 3.866 -0.440 RESID 40 (I): CA 62.593 62.593 60.850 1.743 RESID 40 (I): CB 36.173 36.173 37.406 -1.232 RESID 40 (I): H 7.630 7.630 8.282 -0.652 RESID 41 (D): N 114.814 114.814 118.044 -3.230 RESID 41 (D): HA 4.186 4.186 4.566 -0.380 RESID 41 (D): CA 54.016 54.016 54.592 -0.576 RESID 41 (D): CB 36.836 36.836 40.556 -3.720 RESID 41 (D): H 8.433 8.433 8.494 -0.061 RESID 42 (I): N 113.793 113.793 112.330 1.463 RESID 42 (I): HA 4.712 4.712 4.598 0.114 RESID 42 (I): CA 58.241 58.241 60.366 -2.125 RESID 42 (I): CB 34.896 34.896 38.261 -3.365 RESID 42 (I): H 7.447 7.447 7.270 0.177 RESID 43 (E): N 120.845 120.845 122.882 -2.037 RESID 43 (E): HA 4.046 4.046 4.164 -0.118 RESID 43 (E): CA 56.768 56.768 59.754 -2.986 RESID 43 (E): CB 24.017 24.017 28.736 -4.719 RESID 43 (E): H 8.195 8.195 8.048 0.147 RESID 44 (S): N 113.781 113.781 115.959 -2.178 RESID 44 (S): HA 3.944 3.944 4.158 -0.214 RESID 44 (S): CA 59.590 59.590 62.099 -2.510 RESID 44 (S): CB 59.878 59.878 63.011 -3.133 RESID 44 (S): H 8.728 8.728 8.536 0.192 RESID 45 (K): N 121.258 121.258 120.010 1.248 RESID 45 (K): HA 4.079 4.079 4.135 -0.056 RESID 45 (K): CA 56.190 56.190 59.112 -2.922 RESID 45 (K): CB 30.477 30.477 31.768 -1.291 RESID 45 (K): H 7.329 7.329 8.471 -1.142 RESID 46 (I): N 121.022 121.022 121.683 -0.661 RESID 46 (I): HA 3.363 3.363 3.762 -0.399 RESID 46 (I): CA 63.257 63.257 65.055 -1.798 RESID 46 (I): CB 36.892 36.892 37.691 -0.799 RESID 46 (I): H 7.360 7.360 8.035 -0.675 RESID 47 (I): N 118.543 118.543 119.284 -0.741 RESID 47 (I): HA 3.739 3.739 3.610 0.129 RESID 47 (I): CA 58.657 58.657 64.141 -5.484 RESID 47 (I): CB 32.128 32.128 36.407 -4.279 RESID 47 (I): H 9.378 9.378 8.143 1.235 RESID 48 (S): N 113.001 113.001 115.973 -2.972 RESID 48 (S): HA 4.016 4.016 4.150 -0.134 RESID 48 (S): CA 59.574 59.574 61.917 -2.343 RESID 48 (S): CB 60.341 60.341 63.153 -2.812 RESID 48 (S): H 7.382 7.382 8.642 -1.260 RESID 49 (L): N 120.059 120.059 123.302 -3.243 RESID 49 (L): HA 4.170 4.170 4.137 0.033 RESID 49 (L): CA 55.666 55.666 58.360 -2.694 RESID 49 (L): CB 39.750 39.750 42.014 -2.264 RESID 49 (L): H 7.477 7.477 8.260 -0.783 RESID 50 (I): N 115.429 115.429 117.494 -2.065 RESID 50 (I): HA 4.093 4.093 3.497 0.596 RESID 50 (I): CA 62.804 62.804 65.037 -2.233 RESID 50 (I): H 8.081 8.081 7.833 0.248 RESID 51 (I): N 125.106 125.106 122.112 2.994 RESID 51 (I): HA 3.455 3.455 3.542 -0.087 RESID 51 (I): CA 64.148 64.148 66.228 -2.080 RESID 51 (I): CB 35.719 35.719 37.767 -2.048 RESID 51 (I): H 8.194 8.194 8.270 -0.076 RESID 52 (D): N 119.519 119.519 119.395 0.124 RESID 52 (D): HA 4.244 4.244 4.271 -0.027 RESID 52 (D): CA 54.984 54.984 57.393 -2.409 RESID 52 (D): CB 37.865 37.865 41.080 -3.215 RESID 52 (D): H 7.850 7.850 8.154 -0.304 RESID 53 (Y): N 118.402 118.402 120.557 -2.155 RESID 53 (Y): HA 3.892 3.892 4.005 -0.113 RESID 53 (Y): CA 59.745 59.745 61.214 -1.469 RESID 53 (Y): CB 35.864 35.864 38.461 -2.597 RESID 53 (Y): H 8.260 8.260 8.662 -0.402 RESID 54 (S): N 111.626 111.626 116.659 -5.033 RESID 54 (S): HA 4.058 4.058 4.001 0.057 RESID 54 (S): CA 58.733 58.733 60.838 -2.105 RESID 54 (S): CB 62.430 62.430 63.527 -1.097 RESID 54 (S): H 7.316 7.316 8.139 -0.823 RESID 55 (R): N 114.937 114.937 122.313 -7.376 RESID 55 (R): HA 4.172 4.172 3.466 0.706 RESID 55 (R): CA 56.273 56.273 57.778 -1.505 RESID 55 (R): CB 28.250 28.250 29.325 -1.075 RESID 55 (R): H 7.901 7.901 7.551 0.350 RESID 56 (L): N 116.307 116.307 118.879 -2.572 RESID 56 (L): HA 4.203 4.203 3.997 0.206 RESID 56 (L): CA 52.800 52.800 56.809 -4.010 RESID 56 (L): CB 40.868 40.868 42.120 -1.252 RESID 56 (L): H 7.802 7.802 7.697 0.105 RESID 57 (C): N 119.062 119.062 117.170 1.892 RESID 57 (C): HA 4.240 4.240 4.184 0.056 RESID 57 (C): CA 53.750 53.750 59.147 -5.397 RESID 57 (C): CB 22.076 22.076 26.707 -4.631 RESID 57 (C): H 7.717 7.717 7.368 0.349 RESID 58 (P): HA 4.345 4.345 4.544 -0.199 RESID 58 (P): CA 60.482 60.482 62.794 -2.312 RESID 58 (P): CB 30.160 30.160 32.393 -2.233 RESID 59 (D): N 123.671 123.671 118.278 5.393 RESID 59 (D): HA 3.917 3.917 4.107 -0.190 RESID 59 (D): CA 55.814 55.814 58.442 -2.628 RESID 59 (D): CB 36.924 36.924 39.678 -2.754 RESID 59 (D): H 8.696 8.696 8.651 0.045 RESID 60 (S): N 110.600 110.600 115.437 -4.837 RESID 60 (S): HA 4.103 4.103 4.068 0.035 RESID 60 (S): CA 57.379 57.379 60.937 -3.558 RESID 60 (S): CB 61.562 61.562 62.845 -1.283 RESID 60 (S): H 8.119 8.119 8.429 -0.310 RESID 61 (H): N 122.391 122.391 119.263 3.128 RESID 61 (H): HA 4.633 4.633 4.198 0.435 RESID 61 (H): CA 54.714 54.714 58.692 -3.978 RESID 61 (H): CB 29.942 29.942 29.016 0.926 RESID 61 (H): H 8.123 8.123 8.497 -0.374 RESID 62 (K): N 121.665 121.665 119.110 2.555 RESID 62 (K): HA 3.695 3.695 3.348 0.347 RESID 62 (K): CA 55.760 55.760 58.942 -3.182 RESID 62 (K): CB 30.296 30.296 31.568 -1.272 RESID 62 (K): H 7.512 7.512 7.080 0.432 RESID 63 (L): N 117.792 117.792 120.144 -2.352 RESID 63 (L): HA 3.458 3.458 3.780 -0.322 RESID 63 (L): CA 56.625 56.625 57.192 -0.567 RESID 63 (L): CB 38.049 38.049 41.085 -3.036 RESID 63 (L): H 8.136 8.136 7.213 0.922 RESID 64 (G): N 105.340 105.340 105.944 -0.604 RESID 64 (G): CA 45.547 45.547 47.464 -1.917 RESID 64 (G): H 8.616 8.616 8.374 0.242 RESID 65 (S): N 117.745 117.745 117.856 -0.111 RESID 65 (S): HA 4.265 4.265 4.152 0.113 RESID 65 (S): CA 58.998 58.998 61.325 -2.326 RESID 65 (S): CB 67.350 67.350 62.952 4.398 RESID 65 (S): H 7.894 7.894 8.046 -0.152 RESID 66 (L): N 124.161 124.161 121.168 2.993 RESID 66 (L): HA 4.301 4.301 4.045 0.256 RESID 66 (L): CA 54.055 54.055 58.286 -4.231 RESID 66 (L): CB 38.107 38.107 41.748 -3.641 RESID 66 (L): H 7.407 7.407 7.771 -0.364 RESID 67 (Y): N 121.466 121.466 117.667 3.799 RESID 67 (Y): HA 4.544 4.544 4.164 0.380 RESID 67 (Y): CA 53.439 53.439 59.532 -6.093 RESID 67 (Y): CB 34.181 34.181 37.319 -3.138 RESID 67 (Y): H 8.001 8.001 7.655 0.346 RESID 68 (I): N 121.357 121.357 120.434 0.923 RESID 68 (I): HA 3.235 3.235 3.545 -0.310 RESID 68 (I): CA 64.382 64.382 66.185 -1.803 RESID 68 (I): CB 36.080 36.080 37.845 -1.765 RESID 68 (I): H 7.811 7.811 7.875 -0.064 RESID 69 (I): N 117.955 117.955 119.386 -1.431 RESID 69 (I): HA 3.349 3.349 3.565 -0.216 RESID 69 (I): CA 63.413 63.413 65.462 -2.049 RESID 69 (I): CB 35.919 35.919 37.435 -1.516 RESID 69 (I): H 6.886 6.886 8.591 -1.705 RESID 70 (D): N 118.932 118.932 121.442 -2.510 RESID 70 (D): HA 4.396 4.396 4.739 -0.343 RESID 70 (D): CA 56.035 56.035 58.297 -2.261 RESID 70 (D): CB 41.589 41.589 40.940 0.649 RESID 70 (D): H 9.100 9.100 8.563 0.537 RESID 71 (S): N 110.354 110.354 115.593 -5.239 RESID 71 (S): HA 4.104 4.104 4.215 -0.111 RESID 71 (S): CA 58.746 58.746 61.985 -3.239 RESID 71 (S): CB 61.136 61.136 63.213 -2.077 RESID 71 (S): H 7.938 7.938 7.865 0.073 RESID 72 (I): N 117.565 117.565 120.986 -3.421 RESID 72 (I): HA 3.265 3.265 3.554 -0.289 RESID 72 (I): CA 63.649 63.649 65.104 -1.455 RESID 72 (I): CB 35.764 35.764 37.526 -1.762 RESID 72 (I): H 7.912 7.912 7.755 0.157 RESID 73 (G): N 107.350 107.350 107.718 -0.368 RESID 73 (G): CA 44.747 44.747 47.072 -2.325 RESID 73 (G): H 8.847 8.847 8.555 0.292 RESID 74 (R): N 118.068 118.068 122.216 -4.148 RESID 74 (R): HA 3.950 3.950 3.741 0.209 RESID 74 (R): CA 59.172 59.172 59.676 -0.504 RESID 74 (R): CB 27.672 27.672 30.075 -2.403 RESID 74 (R): H 8.705 8.705 8.049 0.656 RESID 75 (A): N 123.817 123.817 122.001 1.816 RESID 75 (A): HA 4.216 4.216 4.107 0.109 RESID 75 (A): CA 52.862 52.862 55.100 -2.238 RESID 75 (A): CB 15.401 15.401 18.178 -2.777 RESID 75 (A): H 7.673 7.673 7.954 -0.281 RESID 76 (Y): N 119.918 119.918 119.418 0.500 RESID 76 (Y): HA 4.537 4.537 4.250 0.287 RESID 76 (Y): CA 55.093 55.093 60.025 -4.932 RESID 76 (Y): CB 33.803 33.803 37.514 -3.711 RESID 76 (Y): H 8.659 8.659 8.543 0.116 RESID 77 (L): N 123.387 123.387 120.796 2.591 RESID 77 (L): HA 3.814 3.814 3.879 -0.065 RESID 77 (L): CA 55.175 55.175 58.698 -3.523 RESID 77 (L): CB 39.874 39.874 41.536 -1.662 RESID 77 (L): H 8.756 8.756 8.803 -0.047 RESID 78 (D): N 120.181 120.181 118.300 1.881 RESID 78 (D): HA 4.295 4.295 4.239 0.056 RESID 78 (D): CA 54.803 54.803 57.738 -2.935 RESID 78 (D): CB 37.823 37.823 40.553 -2.730 RESID 78 (D): H 7.891 7.891 8.176 -0.285 RESID 79 (E): N 120.503 120.503 118.682 1.821 RESID 79 (E): HA 4.018 4.018 4.004 0.014 RESID 79 (E): CA 56.474 56.474 59.235 -2.761 RESID 79 (E): CB 27.204 27.204 29.364 -2.160 RESID 79 (E): H 7.502 7.502 8.364 -0.862 RESID 80 (T): N 111.013 111.013 115.218 -4.205 RESID 80 (T): HA 4.151 4.151 3.941 0.210 RESID 80 (T): CA 61.984 61.984 65.775 -3.791 RESID 80 (T): CB 67.420 67.420 68.677 -1.257 RESID 80 (T): H 7.883 7.883 8.066 -0.183 RESID 81 (R): N 120.172 120.172 120.414 -0.242 RESID 81 (R): HA 4.079 4.079 4.071 0.008 RESID 81 (R): CA 55.137 55.137 58.472 -3.335 RESID 81 (R): H 7.471 7.471 8.577 -1.106 RESID 82 (S): N 113.571 113.571 112.936 0.635 RESID 82 (S): HA 4.329 4.329 4.250 0.079 RESID 82 (S): CA 56.193 56.193 60.783 -4.590 RESID 82 (S): CB 72.312 72.312 63.511 8.801 RESID 82 (S): H 7.744 7.744 8.034 -0.290 RESID 83 (N): N 119.990 119.990 117.083 2.907 RESID 83 (N): HA 4.742 4.742 4.951 -0.209 RESID 83 (N): CA 50.163 50.163 53.401 -3.238 RESID 83 (N): H 7.792 7.792 7.862 -0.070 RESID 84 (S): N 116.799 116.799 113.936 2.863 RESID 84 (S): HA 4.291 4.291 4.462 -0.171 RESID 84 (S): CA 56.325 56.325 58.047 -1.722 RESID 84 (S): H 8.352 8.352 8.222 0.130 RESID 85 (N): N 120.087 120.087 122.546 -2.459 RESID 85 (N): HA 4.667 4.667 4.689 -0.022 RESID 85 (N): CA 50.808 50.808 53.176 -2.368 RESID 85 (N): H 8.362 8.362 8.509 -0.147 RESID 86 (S): N 116.068 116.068 119.399 -3.331 RESID 86 (S): HA 4.362 4.362 4.285 0.077 RESID 86 (S): CA 55.853 55.853 58.615 -2.762 RESID 86 (S): H 8.102 8.102 8.209 -0.107 RESID 87 (S): N 117.615 117.615 116.454 1.161 RESID 87 (S): HA 4.302 4.302 4.369 -0.067 RESID 87 (S): CA 55.608 55.608 59.602 -3.994 RESID 87 (S): H 8.269 8.269 8.362 -0.093 RESID 88 (S): N 122.455 122.455 122.301 0.154 RESID 88 (S): CA 53.710 53.710 58.330 -4.620 RESID 88 (S): H 8.377 8.377 8.835 -0.458 RESID 89 (N): N 115.430 115.430 121.923 -6.493 RESID 89 (N): CA 58.900 58.900 52.971 5.929 RESID 89 (N): H 8.141 8.141 8.279 -0.138 RESID 90 (K): N 128.071 128.071 122.185 5.886 RESID 90 (K): CA 55.381 55.381 56.400 -1.019 RESID 90 (K): H 7.961 7.961 8.513 -0.552 RESID 91 (P): HA 3.405 3.405 4.216 -0.811 RESID 91 (P): CA 60.621 60.621 62.632 -2.011 RESID 91 (P): CB 28.693 28.693 32.430 -3.737 RESID 92 (G): N 112.403 112.403 108.318 4.085 RESID 92 (G): CA 43.305 43.305 46.328 -3.022 RESID 92 (G): H 10.139 10.139 9.054 1.085 RESID 93 (T): N 106.254 106.254 111.515 -5.261 RESID 93 (T): HA 4.527 4.527 5.089 -0.562 RESID 93 (T): CA 56.663 56.663 60.023 -3.360 RESID 93 (T): CB 70.927 70.927 70.841 0.086 RESID 93 (T): H 7.180 7.180 7.344 -0.164 RESID 94 (C): N 121.465 121.465 119.595 1.870 RESID 94 (C): HA 3.450 3.450 3.832 -0.382 RESID 94 (C): CA 60.867 60.867 63.419 -2.552 RESID 94 (C): CB 25.246 25.246 27.371 -2.125 RESID 94 (C): H 8.777 8.777 8.624 0.152 RESID 95 (A): N 119.619 119.619 123.118 -3.499 RESID 95 (A): HA 3.842 3.842 3.836 0.006 RESID 95 (A): CA 52.745 52.745 55.538 -2.793 RESID 95 (A): CB 15.704 15.704 17.782 -2.078 RESID 95 (A): H 8.392 8.392 8.213 0.179 RESID 96 (H): N 118.081 118.081 119.502 -1.421 RESID 96 (H): HA 4.206 4.206 4.208 -0.002 RESID 96 (H): CA 57.691 57.691 59.206 -1.515 RESID 96 (H): CB 27.084 27.084 29.811 -2.727 RESID 96 (H): H 7.631 7.631 8.188 -0.557 RESID 97 (A): N 123.652 123.652 123.072 0.580 RESID 97 (A): HA 3.941 3.941 4.158 -0.217 RESID 97 (A): CA 53.158 53.158 55.412 -2.254 RESID 97 (A): CB 17.664 17.664 18.602 -0.938 RESID 97 (A): H 7.347 7.347 7.680 -0.333 RESID 98 (I): N 115.278 115.278 119.485 -4.207 RESID 98 (I): HA 3.524 3.524 3.680 -0.156 RESID 98 (I): CA 62.983 62.983 66.043 -3.060 RESID 98 (I): CB 35.667 35.667 37.708 -2.041 RESID 98 (I): H 7.916 7.916 8.695 -0.779 RESID 99 (N): N 120.684 120.684 117.762 2.922 RESID 99 (N): HA 4.404 4.404 4.318 0.086 RESID 99 (N): CA 54.139 54.139 56.295 -2.156 RESID 99 (N): CB 36.245 36.245 38.027 -1.782 RESID 99 (N): H 7.978 7.978 8.071 -0.093 RESID 100 (T): N 117.791 117.791 117.176 0.615 RESID 100 (T): HA 3.630 3.630 3.726 -0.096 RESID 100 (T): CA 63.899 63.899 66.727 -2.828 RESID 100 (T): CB 66.038 66.038 68.703 -2.665 RESID 100 (T): H 8.295 8.295 7.970 0.325 RESID 101 (L): HA 3.718 3.718 3.738 -0.020 RESID 101 (L): CA 54.425 54.425 57.969 -3.544 RESID 101 (L): CB 41.188 41.188 41.624 -0.436 RESID 101 (L): H 7.825 7.825 8.444 -0.619 RESID 102 (G): N 105.767 105.767 103.296 2.471 RESID 102 (G): CA 45.341 45.341 46.132 -0.791 RESID 102 (G): H 8.591 8.591 7.721 0.870 RESID 103 (E): N 116.366 116.366 119.460 -3.094 RESID 103 (E): HA 4.067 4.067 4.245 -0.178 RESID 103 (E): CA 55.446 55.446 57.706 -2.260 RESID 103 (E): CB 27.377 27.377 29.856 -2.479 RESID 103 (E): H 7.471 7.471 7.687 -0.216 RESID 104 (V): N 108.377 108.377 112.811 -4.434 RESID 104 (V): HA 4.756 4.756 4.353 0.403 RESID 104 (V): CA 57.855 57.855 62.422 -4.567 RESID 104 (V): CB 30.878 30.878 33.492 -2.614 RESID 104 (V): H 7.016 7.016 7.755 -0.739 RESID 105 (I): N 123.784 123.784 122.426 1.358 RESID 105 (I): HA 3.754 3.754 3.602 0.152 RESID 105 (I): CA 58.400 58.400 64.035 -5.635 RESID 105 (I): CB 35.411 35.411 37.902 -2.491 RESID 105 (I): H 7.197 7.197 8.481 -1.284 RESID 106 (Q): N 121.117 121.117 119.152 1.965 RESID 106 (Q): HA 3.655 3.655 3.809 -0.154 RESID 106 (Q): CA 58.334 58.334 59.181 -0.848 RESID 106 (Q): CB 26.892 26.892 27.331 -0.439 RESID 106 (Q): H 8.549 8.549 8.488 0.061 RESID 107 (E): N 122.716 122.716 121.378 1.338 RESID 107 (E): HA 3.837 3.837 4.063 -0.226 RESID 107 (E): CA 56.588 56.588 58.693 -2.105 RESID 107 (E): CB 26.534 26.534 28.939 -2.405 RESID 107 (E): H 7.762 7.762 7.987 -0.225 RESID 108 (L): N 116.615 116.615 120.901 -4.286 RESID 108 (L): HA 3.979 3.979 4.017 -0.038 RESID 108 (L): CA 54.794 54.794 57.648 -2.854 RESID 108 (L): CB 38.497 38.497 41.605 -3.108 RESID 108 (L): H 8.016 8.016 7.499 0.517 RESID 109 (L): N 118.708 118.708 119.200 -0.492 RESID 109 (L): HA 3.840 3.840 3.768 0.072 RESID 109 (L): CA 55.726 55.726 58.653 -2.927 RESID 109 (L): CB 41.322 41.322 41.573 -0.251 RESID 109 (L): H 8.801 8.801 8.466 0.335 RESID 110 (S): N 114.083 114.083 115.172 -1.089 RESID 110 (S): HA 3.848 3.848 3.493 0.355 RESID 110 (S): CA 60.127 60.127 61.855 -1.728 RESID 110 (S): CB 60.300 60.300 62.385 -2.085 RESID 110 (S): H 8.161 8.161 8.064 0.097 RESID 111 (D): N 120.151 120.151 121.828 -1.677 RESID 111 (D): HA 4.342 4.342 4.306 0.036 RESID 111 (D): CA 54.767 54.767 57.503 -2.736 RESID 111 (D): CB 39.744 39.744 40.511 -0.767 RESID 111 (D): H 7.614 7.614 7.902 -0.288 RESID 112 (A): N 116.927 116.927 122.627 -5.700 RESID 112 (A): HA 3.589 3.589 3.883 -0.294 RESID 112 (A): CA 52.723 52.723 55.373 -2.650 RESID 112 (A): CB 17.647 17.647 18.533 -0.886 RESID 112 (A): H 7.662 7.662 7.900 -0.238 RESID 113 (I): N 119.039 119.039 119.125 -0.086 RESID 113 (I): HA 3.227 3.227 3.726 -0.499 RESID 113 (I): CA 63.680 63.680 64.628 -0.948 RESID 113 (I): CB 36.159 36.159 37.323 -1.164 RESID 113 (I): H 8.681 8.681 8.344 0.337 RESID 114 (A): N 120.055 120.055 122.297 -2.242 RESID 114 (A): HA 3.907 3.907 4.022 -0.115 RESID 114 (A): CA 52.588 52.588 54.810 -2.222 RESID 114 (A): CB 16.131 16.131 18.235 -2.104 RESID 114 (A): H 7.716 7.716 8.216 -0.500 RESID 115 (K): N 113.845 113.845 119.219 -5.374 RESID 115 (K): HA 4.083 4.083 4.070 0.013 RESID 115 (K): CA 53.955 53.955 57.981 -4.026 RESID 115 (K): CB 31.633 31.633 32.935 -1.302 RESID 115 (K): H 7.248 7.248 8.348 -1.100 RESID 116 (S): N 115.794 115.794 113.260 2.534 RESID 116 (S): HA 4.503 4.503 4.220 0.283 RESID 116 (S): CA 57.848 57.848 59.620 -1.772 RESID 116 (S): CB 63.380 63.380 63.850 -0.470 RESID 116 (S): H 7.124 7.124 8.102 -0.978 RESID 117 (N): N 119.747 119.747 120.781 -1.034 RESID 117 (N): HA 4.522 4.522 4.809 -0.287 RESID 117 (N): CA 49.342 49.342 51.560 -2.218 RESID 117 (N): CB 35.282 35.282 39.903 -4.621 RESID 117 (N): H 8.457 8.457 8.413 0.044 RESID 118 (Q): N 117.591 117.591 120.148 -2.557 RESID 118 (Q): HA 3.777 3.777 3.813 -0.036 RESID 118 (Q): CA 57.184 57.184 60.262 -3.078 RESID 118 (Q): CB 31.541 31.541 28.248 3.293 RESID 118 (Q): H 8.418 8.418 8.737 -0.319 RESID 119 (D): N 119.281 119.281 117.719 1.562 RESID 119 (D): HA 4.290 4.290 4.454 -0.164 RESID 119 (D): CA 54.593 54.593 57.471 -2.878 RESID 119 (D): CB 38.903 38.903 39.928 -1.024 RESID 119 (D): H 7.973 7.973 8.655 -0.682 RESID 120 (H): N 118.871 118.871 118.087 0.784 RESID 120 (H): HA 4.340 4.340 4.047 0.293 RESID 120 (H): CA 55.758 55.758 58.754 -2.996 RESID 120 (H): CB 27.728 27.728 29.613 -1.885 RESID 120 (H): H 8.702 8.702 8.403 0.299 RESID 121 (K): N 120.739 120.739 118.862 1.877 RESID 121 (K): HA 3.768 3.768 3.983 -0.215 RESID 121 (K): CA 59.685 59.685 59.358 0.327 RESID 121 (K): CB 30.924 30.924 31.691 -0.767 RESID 121 (K): H 8.990 8.990 8.901 0.089 RESID 122 (E): N 117.889 117.889 119.637 -1.748 RESID 122 (E): HA 4.062 4.062 4.053 0.009 RESID 122 (E): CA 56.105 56.105 59.483 -3.378 RESID 122 (E): CB 26.691 26.691 29.171 -2.480 RESID 122 (E): H 7.615 7.615 8.144 -0.529 RESID 123 (K): N 119.139 119.139 119.115 0.024 RESID 123 (K): HA 3.959 3.959 4.138 -0.179 RESID 123 (K): CA 56.602 56.602 58.730 -2.128 RESID 123 (K): CB 30.223 30.223 31.960 -1.737 RESID 123 (K): H 7.550 7.550 7.776 -0.226 RESID 124 (I): N 123.103 123.103 119.535 3.568 RESID 124 (I): HA 3.226 3.226 3.577 -0.351 RESID 124 (I): CA 63.684 63.684 65.559 -1.875 RESID 124 (I): CB 34.743 34.743 37.534 -2.791 RESID 124 (I): H 8.356 8.356 7.777 0.579 RESID 125 (R): N 122.162 122.162 120.504 1.658 RESID 125 (R): HA 3.106 3.106 3.948 -0.842 RESID 125 (R): CA 58.024 58.024 59.406 -1.382 RESID 125 (R): CB 31.971 31.971 30.154 1.817 RESID 125 (R): H 7.988 7.988 7.948 0.040 RESID 126 (M): N 115.215 115.215 117.287 -2.072 RESID 126 (M): HA 3.973 3.973 4.051 -0.078 RESID 126 (M): CA 55.896 55.896 58.658 -2.762 RESID 126 (M): CB 29.856 29.856 32.111 -2.255 RESID 126 (M): H 7.455 7.455 7.913 -0.458 RESID 127 (L): N 122.351 122.351 121.030 1.321 RESID 127 (L): HA 3.552 3.552 3.717 -0.165 RESID 127 (L): CA 54.788 54.788 57.601 -2.813 RESID 127 (L): CB 39.278 39.278 41.154 -1.876 RESID 127 (L): H 7.479 7.479 7.790 -0.311 RESID 128 (L): HA 3.883 3.883 3.745 0.138 RESID 128 (L): CA 55.347 55.347 58.772 -3.425 RESID 128 (L): CB 38.809 38.809 41.488 -2.679 RESID 128 (L): H 7.841 7.841 7.780 0.061 RESID 129 (D): N 116.915 116.915 119.359 -2.444 RESID 129 (D): HA 4.387 4.387 4.300 0.087 RESID 129 (D): CA 52.599 52.599 57.774 -5.175 RESID 129 (D): CB 37.866 37.866 40.923 -3.057 RESID 129 (D): H 7.034 7.034 7.627 -0.593 RESID 130 (I): N 124.155 124.155 120.031 4.124 RESID 130 (I): HA 3.643 3.643 3.614 0.029 RESID 130 (I): CA 63.376 63.376 64.903 -1.527 RESID 130 (I): CB 34.784 34.784 37.626 -2.842 RESID 130 (I): H 7.671 7.671 7.653 0.018 RESID 131 (W): N 125.421 125.421 120.231 5.190 RESID 131 (W): H 8.831 8.831 7.805 1.026 RESID 142 (L): HA 7.439 7.439 4.253 3.186 RESID 143 (N): HA 4.483 4.483 4.335 0.148 RESID 143 (N): CA 51.737 51.737 56.705 -4.968 RESID 144 (A): N 121.013 121.013 122.635 -1.622 RESID 144 (A): HA 4.104 4.104 4.115 -0.011 RESID 144 (A): CA 52.678 52.678 55.178 -2.500 RESID 144 (A): CB 15.376 15.376 18.605 -3.229 RESID 144 (A): H 8.212 8.212 8.269 -0.057 RESID 145 (I): N 117.646 117.646 116.058 1.588 RESID 145 (I): HA 3.828 3.828 3.748 0.080 RESID 145 (I): CA 58.344 58.344 63.229 -4.885 RESID 145 (I): CB 37.142 37.142 36.599 0.543 RESID 145 (I): H 7.183 7.183 7.836 -0.653 RESID 146 (R): N 121.150 121.150 121.023 0.127 RESID 146 (R): HA 3.902 3.902 3.993 -0.091 RESID 146 (R): CA 58.465 58.465 58.746 -0.281 RESID 146 (R): CB 27.783 27.783 30.035 -2.252 RESID 146 (R): H 8.477 8.477 8.491 -0.014 RESID 147 (S): N 111.836 111.836 115.853 -4.017 RESID 147 (S): HA 4.162 4.162 4.392 -0.230 RESID 147 (S): CA 58.642 58.642 59.149 -0.507 RESID 147 (S): CB 60.972 60.972 63.088 -2.116 RESID 147 (S): H 8.187 8.187 7.962 0.225 RESID 148 (K): N 118.675 118.675 128.193 -9.518 RESID 148 (K): HA 4.138 4.138 4.007 0.131 RESID 148 (K): CA 56.017 56.017 59.462 -3.445 RESID 148 (K): CB 31.780 31.780 31.811 -0.030 RESID 148 (K): H 7.837 7.837 8.609 -0.772 RESID 149 (C): N 113.256 113.256 118.891 -5.635 RESID 149 (C): HA 4.592 4.592 4.070 0.522 RESID 149 (C): CA 52.012 52.012 61.593 -9.581 RESID 149 (C): H 8.267 8.267 7.897 0.370 RESID 150 (F): N 116.623 116.623 120.397 -3.774 RESID 150 (F): HA 4.944 4.944 4.041 0.903 RESID 150 (F): CA 54.409 54.409 62.289 -7.880 RESID 150 (F): CB 37.053 37.053 37.828 -0.775 RESID 150 (F): H 7.373 7.373 8.479 -1.106 RESID 151 (A): N 122.583 122.583 120.992 1.591 RESID 151 (A): HA 4.179 4.179 3.876 0.303 RESID 151 (A): CA 50.641 50.641 55.346 -4.705 RESID 151 (A): CB 15.939 15.939 18.446 -2.507 RESID 151 (A): H 7.710 7.710 8.629 -0.919 RESID 152 (M): N 118.250 118.250 116.783 1.467 RESID 152 (M): HA 4.262 4.262 4.070 0.192 RESID 152 (M): CA 53.482 53.482 58.023 -4.541 RESID 152 (M): CB 30.488 30.488 31.183 -0.695 RESID 152 (M): H 8.086 8.086 8.265 -0.179 RESID 153 (D): N 121.780 121.780 119.833 1.947 RESID 153 (D): HA 4.478 4.478 4.428 0.050 RESID 153 (D): CA 51.626 51.626 57.103 -5.477 RESID 153 (D): CB 38.460 38.460 41.175 -2.715 RESID 153 (D): H 8.299 8.299 7.966 0.333 RESID 154 (L): N 122.337 122.337 118.371 3.966 RESID 154 (L): HA 4.108 4.108 4.010 0.098 RESID 154 (L): CA 52.853 52.853 57.998 -5.145 RESID 154 (L): CB 39.716 39.716 41.250 -1.534 RESID 154 (L): H 8.072 8.072 7.952 0.120 RESID 155 (E): N 119.995 119.995 116.309 3.686 RESID 155 (E): HA 3.995 3.995 3.784 0.211 RESID 155 (E): CA 54.299 54.299 58.819 -4.520 RESID 155 (E): CB 27.634 27.634 29.466 -1.832 RESID 155 (E): H 8.151 8.151 8.030 0.121 RESID 156 (H): N 118.980 118.980 118.757 0.223 RESID 156 (H): HA 4.220 4.220 4.152 0.068 RESID 156 (H): CA 53.443 53.443 56.748 -3.305 RESID 156 (H): H 8.007 8.007 7.842 0.165 RESID 157 (H): N 121.956 121.956 120.664 1.292 RESID 157 (H): HA 4.411 4.411 4.546 -0.135 RESID 157 (H): CA 53.252 53.252 54.613 -1.361 RESID 157 (H): H 8.580 8.580 8.038 0.542 RESID 158 (H): N 125.474 125.474 118.257 7.217 RESID 158 (H): CA 54.628 54.628 56.512 -1.884 RESID 158 (H): H 7.906 7.906 8.694 -0.788 N HA C CA CB H RESID 5 (D): -0.324 -0.252 ----- -1.944 -3.290 -0.338 RESID 6 (D): 0.630 -0.371 ----- -2.902 -3.094 0.363 RESID 7 (F): 3.145 -0.308 ----- -1.936 -2.319 -0.355 RESID 8 (Q): -2.835 -0.212 ----- -4.393 -3.350 -0.247 RESID 9 (N): 0.473 -0.050 ----- -3.134 -2.001 0.023 RESID 10 (F): 3.856 -0.338 ----- -2.304 -3.217 -0.489 RESID 11 (V): -0.427 -0.284 ----- -2.407 -0.978 -0.388 RESID 12 (A): -2.171 0.101 ----- -3.226 -2.301 -0.469 RESID 13 (T): 0.367 -0.306 ----- -2.436 -3.165 -0.147 RESID 14 (L): 4.381 0.022 ----- -2.539 -2.398 0.454 RESID 15 (E): -2.120 -0.047 ----- -3.589 -2.278 -0.071 RESID 16 (S): -1.085 0.070 ----- -2.673 -2.762 -0.480 RESID 17 (F): 1.808 -0.279 ----- -2.164 -2.228 0.152 RESID 18 (K): -1.530 -0.226 ----- -2.345 -2.287 -0.078 RESID 19 (D): -3.345 0.060 ----- -3.783 -2.812 -0.450 RESID 20 (L): 0.152 0.097 ----- -3.710 ----- -0.268 RESID 21 (K): 5.277 -0.471 ----- 1.541 1.406 0.768 RESID 22 (S): -4.520 0.193 ----- -3.755 0.126 0.493 RESID 23 (G): -2.953 ----- ----- -1.002 ----- -1.828 RESID 24 (I): -0.147 0.362 ----- -2.124 2.219 -0.198 RESID 25 (S): -0.409 0.610 ----- -5.129 -2.095 -2.036 RESID 26 (G): 5.407 ----- ----- -1.987 ----- -0.511 RESID 27 (S): 3.108 0.201 ----- -2.913 -0.511 1.594 RESID 28 (R): 2.857 -0.163 ----- -2.269 -1.371 0.557 RESID 29 (I): 0.427 -0.174 ----- -0.658 -1.823 0.634 RESID 30 (K): 3.766 0.088 ----- -2.881 -3.014 0.074 RESID 31 (K): 0.743 -0.030 ----- -1.902 -1.976 -0.437 RESID 32 (L): -1.232 -0.118 ----- -3.358 -1.597 0.100 RESID 33 (T): 0.878 -0.321 ----- -2.792 -2.126 -0.414 RESID 34 (T): 0.727 -0.127 ----- -2.270 -2.236 0.586 RESID 35 (Y): -1.995 0.173 ----- -1.356 -2.247 -0.553 RESID 36 (A): -0.519 0.023 ----- -1.780 -3.589 0.122 RESID 37 (L): 2.108 0.132 ----- -3.554 -1.902 0.201 RESID 38 (D): 2.325 0.175 ----- -3.571 -2.078 -0.438 RESID 39 (H): 0.893 -0.009 ----- -2.675 -4.624 -0.354 RESID 40 (I): -0.407 -0.440 ----- 1.743 -1.232 -0.652 RESID 41 (D): -3.230 -0.380 ----- -0.576 -3.720 -0.061 RESID 42 (I): 1.463 0.114 ----- -2.125 -3.365 0.177 RESID 43 (E): -2.037 -0.118 ----- -2.986 -4.719 0.147 RESID 44 (S): -2.178 -0.214 ----- -2.510 -3.133 0.192 RESID 45 (K): 1.248 -0.056 ----- -2.922 -1.291 -1.142 RESID 46 (I): -0.661 -0.399 ----- -1.798 -0.799 -0.675 RESID 47 (I): -0.741 0.129 ----- -5.484 -4.279 1.235 RESID 48 (S): -2.972 -0.134 ----- -2.343 -2.812 -1.260 RESID 49 (L): -3.243 0.033 ----- -2.694 -2.264 -0.783 RESID 50 (I): -2.065 0.596 ----- -2.233 ----- 0.248 RESID 51 (I): 2.994 -0.087 ----- -2.080 -2.048 -0.076 RESID 52 (D): 0.124 -0.027 ----- -2.409 -3.215 -0.304 RESID 53 (Y): -2.155 -0.113 ----- -1.469 -2.597 -0.402 RESID 54 (S): -5.033 0.057 ----- -2.105 -1.097 -0.823 RESID 55 (R): -7.376 0.706 ----- -1.505 -1.075 0.350 RESID 56 (L): -2.572 0.206 ----- -4.010 -1.252 0.105 RESID 57 (C): 1.892 0.056 ----- -5.397 -4.631 0.349 RESID 58 (P): ----- -0.199 ----- -2.312 -2.233 ----- RESID 59 (D): 5.393 -0.190 ----- -2.628 -2.754 0.045 RESID 60 (S): -4.837 0.035 ----- -3.558 -1.283 -0.310 RESID 61 (H): 3.128 0.435 ----- -3.978 0.926 -0.374 RESID 62 (K): 2.555 0.347 ----- -3.182 -1.272 0.432 RESID 63 (L): -2.352 -0.322 ----- -0.567 -3.036 0.922 RESID 64 (G): -0.604 ----- ----- -1.917 ----- 0.242 RESID 65 (S): -0.111 0.113 ----- -2.326 4.398 -0.152 RESID 66 (L): 2.993 0.256 ----- -4.231 -3.641 -0.364 RESID 67 (Y): 3.799 0.380 ----- -6.093 -3.138 0.346 RESID 68 (I): 0.923 -0.310 ----- -1.803 -1.765 -0.064 RESID 69 (I): -1.431 -0.216 ----- -2.049 -1.516 -1.705 RESID 70 (D): -2.510 -0.343 ----- -2.261 0.649 0.537 RESID 71 (S): -5.239 -0.111 ----- -3.239 -2.077 0.073 RESID 72 (I): -3.421 -0.289 ----- -1.455 -1.762 0.157 RESID 73 (G): -0.368 ----- ----- -2.325 ----- 0.292 RESID 74 (R): -4.148 0.209 ----- -0.504 -2.403 0.656 RESID 75 (A): 1.816 0.109 ----- -2.238 -2.777 -0.281 RESID 76 (Y): 0.500 0.287 ----- -4.932 -3.711 0.116 RESID 77 (L): 2.591 -0.065 ----- -3.523 -1.662 -0.047 RESID 78 (D): 1.881 0.056 ----- -2.935 -2.730 -0.285 RESID 79 (E): 1.821 0.014 ----- -2.761 -2.160 -0.862 RESID 80 (T): -4.205 0.210 ----- -3.791 -1.257 -0.183 RESID 81 (R): -0.242 0.008 ----- -3.335 ----- -1.106 RESID 82 (S): 0.635 0.079 ----- -4.590 8.801 -0.290 RESID 83 (N): 2.907 -0.209 ----- -3.238 ----- -0.070 RESID 84 (S): 2.863 -0.171 ----- -1.722 ----- 0.130 RESID 85 (N): -2.459 -0.022 ----- -2.368 ----- -0.147 RESID 86 (S): -3.331 0.077 ----- -2.762 ----- -0.107 RESID 87 (S): 1.161 -0.067 ----- -3.994 ----- -0.093 RESID 88 (S): 0.154 ----- ----- -4.620 ----- -0.458 RESID 89 (N): -6.493 ----- ----- 5.929 ----- -0.138 RESID 90 (K): 5.886 ----- ----- -1.019 ----- -0.552 RESID 91 (P): ----- -0.811 ----- -2.011 -3.737 ----- RESID 92 (G): 4.085 ----- ----- -3.022 ----- 1.085 RESID 93 (T): -5.261 -0.562 ----- -3.360 0.086 -0.164 RESID 94 (C): 1.870 -0.382 ----- -2.552 -2.125 0.152 RESID 95 (A): -3.499 0.006 ----- -2.793 -2.078 0.179 RESID 96 (H): -1.421 -0.002 ----- -1.515 -2.727 -0.557 RESID 97 (A): 0.580 -0.217 ----- -2.254 -0.938 -0.333 RESID 98 (I): -4.207 -0.156 ----- -3.060 -2.041 -0.779 RESID 99 (N): 2.922 0.086 ----- -2.156 -1.782 -0.093 RESID 100 (T): 0.615 -0.096 ----- -2.828 -2.665 0.325 RESID 101 (L): ----- -0.020 ----- -3.544 -0.436 -0.619 RESID 102 (G): 2.471 ----- ----- -0.791 ----- 0.870 RESID 103 (E): -3.094 -0.178 ----- -2.260 -2.479 -0.216 RESID 104 (V): -4.434 0.403 ----- -4.567 -2.614 -0.739 RESID 105 (I): 1.358 0.152 ----- -5.635 -2.491 -1.284 RESID 106 (Q): 1.965 -0.154 ----- -0.848 -0.439 0.061 RESID 107 (E): 1.338 -0.226 ----- -2.105 -2.405 -0.225 RESID 108 (L): -4.286 -0.038 ----- -2.854 -3.108 0.517 RESID 109 (L): -0.492 0.072 ----- -2.927 -0.251 0.335 RESID 110 (S): -1.089 0.355 ----- -1.728 -2.085 0.097 RESID 111 (D): -1.677 0.036 ----- -2.736 -0.767 -0.288 RESID 112 (A): -5.700 -0.294 ----- -2.650 -0.886 -0.238 RESID 113 (I): -0.086 -0.499 ----- -0.948 -1.164 0.337 RESID 114 (A): -2.242 -0.115 ----- -2.222 -2.104 -0.500 RESID 115 (K): -5.374 0.013 ----- -4.026 -1.302 -1.100 RESID 116 (S): 2.534 0.283 ----- -1.772 -0.470 -0.978 RESID 117 (N): -1.034 -0.287 ----- -2.218 -4.621 0.044 RESID 118 (Q): -2.557 -0.036 ----- -3.078 3.293 -0.319 RESID 119 (D): 1.562 -0.164 ----- -2.878 -1.024 -0.682 RESID 120 (H): 0.784 0.293 ----- -2.996 -1.885 0.299 RESID 121 (K): 1.877 -0.215 ----- 0.327 -0.767 0.089 RESID 122 (E): -1.748 0.009 ----- -3.378 -2.480 -0.529 RESID 123 (K): 0.024 -0.179 ----- -2.128 -1.737 -0.226 RESID 124 (I): 3.568 -0.351 ----- -1.875 -2.791 0.579 RESID 125 (R): 1.658 -0.842 ----- -1.382 1.817 0.040 RESID 126 (M): -2.072 -0.078 ----- -2.762 -2.255 -0.458 RESID 127 (L): 1.321 -0.165 ----- -2.813 -1.876 -0.311 RESID 128 (L): ----- 0.138 ----- -3.425 -2.679 0.061 RESID 129 (D): -2.444 0.087 ----- -5.175 -3.057 -0.593 RESID 130 (I): 4.124 0.029 ----- -1.527 -2.842 0.018 RESID 131 (W): 5.190 ----- ----- ----- ----- 1.026 RESID 142 (L): ----- 3.186 ----- ----- ----- ----- RESID 143 (N): ----- 0.148 ----- -4.968 ----- ----- RESID 144 (A): -1.622 -0.011 ----- -2.500 -3.229 -0.057 RESID 145 (I): 1.588 0.080 ----- -4.885 0.543 -0.653 RESID 146 (R): 0.127 -0.091 ----- -0.281 -2.252 -0.014 RESID 147 (S): -4.017 -0.230 ----- -0.507 -2.116 0.225 RESID 148 (K): -9.518 0.131 ----- -3.445 -0.030 -0.772 RESID 149 (C): -5.635 0.522 ----- -9.581 ----- 0.370 RESID 150 (F): -3.774 0.903 ----- -7.880 -0.775 -1.106 RESID 151 (A): 1.591 0.303 ----- -4.705 -2.507 -0.919 RESID 152 (M): 1.467 0.192 ----- -4.541 -0.695 -0.179 RESID 153 (D): 1.947 0.050 ----- -5.477 -2.715 0.333 RESID 154 (L): 3.966 0.098 ----- -5.145 -1.534 0.120 RESID 155 (E): 3.686 0.211 ----- -4.520 -1.832 0.121 RESID 156 (H): 0.223 0.068 ----- -3.305 ----- 0.165 RESID 157 (H): 1.292 -0.135 ----- -1.361 ----- 0.542 RESID 158 (H): 7.217 ----- ----- -1.884 ----- -0.788 DATA CS_STAT_INFO N RMS: 3.004 ppm Count: 138 Average Difference: 0.176 +/- 3.009 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 146 Average Difference: -0.011 +/- 0.408 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: 3.194 ppm Count: 143 Average Difference: 2.730 +/- 1.664 ppm DATA CS_STAT_INFO CB RMS: 2.518 ppm Count: 120 Average Difference: 1.808 +/- 1.760 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 140 Average Difference: 0.137 +/- 0.564 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (D): HA 4.315 4.315 4.540 -0.225 RESID 4 (D): CA 51.714 51.714 55.102 -3.388 RESID 5 (D): N 120.880 120.880 119.876 1.004 RESID 5 (D): HA 4.454 4.454 4.918 -0.464 RESID 5 (D): CA 52.575 52.575 53.584 -1.009 RESID 5 (D): CB 38.724 38.724 41.923 -3.199 RESID 5 (D): H 8.277 8.277 7.592 0.685 RESID 6 (D): N 120.876 120.876 120.905 -0.029 RESID 6 (D): HA 4.482 4.482 5.095 -0.613 RESID 6 (D): CA 52.962 52.962 52.605 0.357 RESID 6 (D): CB 38.558 38.558 43.305 -4.747 RESID 6 (D): H 8.497 8.497 8.095 0.402 RESID 7 (F): N 122.789 122.789 120.748 2.041 RESID 7 (F): HA 4.109 4.109 4.273 -0.164 RESID 7 (F): CA 58.870 58.870 60.789 -1.919 RESID 7 (F): CB 36.667 36.667 39.523 -2.856 RESID 7 (F): H 8.337 8.337 8.796 -0.459 RESID 8 (Q): N 116.255 116.255 119.294 -3.039 RESID 8 (Q): HA 3.749 3.749 3.801 -0.052 RESID 8 (Q): CA 55.726 55.726 59.558 -3.832 RESID 8 (Q): CB 24.788 24.788 28.026 -3.237 RESID 8 (Q): H 8.488 8.488 8.683 -0.195 RESID 9 (N): N 118.242 118.242 118.174 0.068 RESID 9 (N): HA 4.314 4.314 4.296 0.018 RESID 9 (N): CA 53.575 53.575 56.098 -2.523 RESID 9 (N): CB 36.253 36.253 38.347 -2.094 RESID 9 (N): H 7.801 7.801 7.775 0.026 RESID 10 (F): N 124.982 124.982 121.188 3.794 RESID 10 (F): HA 3.454 3.454 3.707 -0.253 RESID 10 (F): CA 58.994 58.994 61.074 -2.079 RESID 10 (F): CB 35.035 35.035 38.240 -3.205 RESID 10 (F): H 6.924 6.924 6.925 -0.001 RESID 11 (V): N 118.513 118.513 118.485 0.028 RESID 11 (V): HA 2.834 2.834 2.965 -0.131 RESID 11 (V): CA 64.231 64.231 66.476 -2.245 RESID 11 (V): CB 30.078 30.078 31.224 -1.146 RESID 11 (V): H 7.448 7.448 7.895 -0.447 RESID 12 (A): N 119.214 119.214 120.953 -1.739 RESID 12 (A): HA 3.884 3.884 3.787 0.097 RESID 12 (A): CA 52.426 52.426 55.594 -3.168 RESID 12 (A): CB 15.649 15.649 17.931 -2.282 RESID 12 (A): H 8.028 8.028 8.332 -0.304 RESID 13 (T): N 116.435 116.435 116.492 -0.057 RESID 13 (T): HA 3.624 3.624 3.776 -0.152 RESID 13 (T): CA 64.041 64.041 67.416 -3.375 RESID 13 (T): CB 65.118 65.118 68.509 -3.391 RESID 13 (T): H 7.638 7.638 7.699 -0.061 RESID 14 (L): N 126.284 126.284 121.958 4.326 RESID 14 (L): HA 3.630 3.630 3.399 0.231 RESID 14 (L): CA 55.487 55.487 58.078 -2.591 RESID 14 (L): CB 38.852 38.852 41.084 -2.232 RESID 14 (L): H 7.975 7.975 7.354 0.621 RESID 15 (E): N 116.145 116.145 118.530 -2.385 RESID 15 (E): HA 3.817 3.817 3.837 -0.020 RESID 15 (E): CA 56.394 56.394 59.777 -3.383 RESID 15 (E): CB 26.908 26.908 28.993 -2.085 RESID 15 (E): H 8.503 8.503 8.427 0.076 RESID 16 (S): N 114.452 114.452 114.460 -0.008 RESID 16 (S): HA 4.196 4.196 4.170 0.026 RESID 16 (S): CA 58.515 58.515 61.041 -2.526 RESID 16 (S): CB 60.155 60.155 63.070 -2.915 RESID 16 (S): H 7.643 7.643 8.042 -0.399 RESID 17 (F): N 124.020 124.020 121.803 2.217 RESID 17 (F): HA 3.824 3.824 4.140 -0.316 RESID 17 (F): CA 59.335 59.335 61.013 -1.678 RESID 17 (F): CB 36.854 36.854 38.990 -2.136 RESID 17 (F): H 8.082 8.082 7.970 0.112 RESID 18 (K): N 116.570 116.570 118.636 -2.066 RESID 18 (K): HA 3.947 3.947 4.042 -0.095 RESID 18 (K): CA 56.855 56.855 59.004 -2.149 RESID 18 (K): CB 29.452 29.452 31.816 -2.364 RESID 18 (K): H 7.849 7.849 7.888 -0.039 RESID 19 (D): N 116.332 116.332 119.500 -3.168 RESID 19 (D): HA 4.539 4.539 4.441 0.098 RESID 19 (D): CA 52.157 52.157 55.998 -3.841 RESID 19 (D): CB 38.703 38.703 41.463 -2.760 RESID 19 (D): H 7.276 7.276 7.696 -0.420 RESID 20 (L): N 119.769 119.769 119.438 0.331 RESID 20 (L): HA 4.399 4.399 4.305 0.094 RESID 20 (L): CA 50.999 50.999 54.559 -3.560 RESID 20 (L): H 7.226 7.226 7.418 -0.192 RESID 21 (K): N 126.041 126.041 120.638 5.403 RESID 21 (K): HA 4.063 4.063 4.456 -0.393 RESID 21 (K): CA 56.849 56.849 55.273 1.576 RESID 21 (K): CB 31.634 31.634 30.379 1.255 RESID 21 (K): H 9.203 9.203 8.446 0.757 RESID 22 (S): N 109.885 109.885 113.765 -3.880 RESID 22 (S): HA 4.322 4.322 4.007 0.315 RESID 22 (S): CA 55.254 55.254 59.181 -3.927 RESID 22 (S): CB 62.254 62.254 61.190 1.064 RESID 22 (S): H 8.607 8.607 8.072 0.535 RESID 23 (G): N 106.286 106.286 108.991 -2.705 RESID 23 (G): CA 43.980 43.980 44.813 -0.833 RESID 23 (G): H 6.619 6.619 8.322 -1.703 RESID 24 (I): N 118.883 118.883 118.703 0.180 RESID 24 (I): HA 3.984 3.984 3.092 0.892 RESID 24 (I): CA 59.167 59.167 60.844 -1.677 RESID 24 (I): CB 39.646 39.646 37.337 2.309 RESID 24 (I): H 7.929 7.929 7.868 0.061 RESID 25 (S): N 117.952 117.952 118.344 -0.392 RESID 25 (S): HA 5.093 5.093 4.643 0.450 RESID 25 (S): CA 52.534 52.534 57.882 -5.348 RESID 25 (S): CB 61.938 61.938 64.066 -2.127 RESID 25 (S): H 5.660 5.660 8.153 -2.493 RESID 26 (G): N 120.266 120.266 113.829 6.437 RESID 26 (G): CA 45.487 45.487 47.669 -2.182 RESID 26 (G): H 8.596 8.596 9.132 -0.536 RESID 27 (S): N 120.500 120.500 117.270 3.230 RESID 27 (S): HA 4.410 4.410 4.095 0.315 RESID 27 (S): CA 58.793 58.793 61.475 -2.682 RESID 27 (S): CB 62.224 62.224 62.950 -0.726 RESID 27 (S): H 9.846 9.846 8.223 1.623 RESID 28 (R): N 123.779 123.779 122.193 1.586 RESID 28 (R): HA 3.885 3.885 3.966 -0.081 RESID 28 (R): CA 56.840 56.840 59.521 -2.681 RESID 28 (R): CB 28.114 28.114 29.880 -1.766 RESID 28 (R): H 8.034 8.034 7.527 0.507 RESID 29 (I): N 120.700 120.700 119.814 0.886 RESID 29 (I): HA 3.472 3.472 3.278 0.194 RESID 29 (I): CA 64.629 64.629 65.020 -0.391 RESID 29 (I): CB 35.668 35.668 37.331 -1.663 RESID 29 (I): H 8.374 8.374 7.449 0.925 RESID 30 (K): N 124.209 124.209 120.209 4.000 RESID 30 (K): HA 4.028 4.028 3.912 0.116 RESID 30 (K): CA 57.401 57.401 60.102 -2.701 RESID 30 (K): CB 29.280 29.280 32.275 -2.995 RESID 30 (K): H 8.231 8.231 8.102 0.129 RESID 31 (K): N 120.422 120.422 119.610 0.812 RESID 31 (K): HA 4.038 4.038 4.039 -0.001 RESID 31 (K): CA 57.618 57.618 59.502 -1.884 RESID 31 (K): CB 30.169 30.169 32.124 -1.955 RESID 31 (K): H 7.449 7.449 7.982 -0.533 RESID 32 (L): N 118.348 118.348 119.319 -0.971 RESID 32 (L): HA 4.061 4.061 4.118 -0.057 RESID 32 (L): CA 55.410 55.410 58.720 -3.310 RESID 32 (L): CB 39.782 39.782 41.277 -1.495 RESID 32 (L): H 8.186 8.186 7.891 0.295 RESID 33 (T): N 116.500 116.500 115.302 1.198 RESID 33 (T): HA 3.662 3.662 3.970 -0.308 RESID 33 (T): CA 64.726 64.726 67.483 -2.757 RESID 33 (T): CB 66.097 66.097 68.070 -1.973 RESID 33 (T): H 8.066 8.066 8.344 -0.278 RESID 34 (T): N 119.029 119.029 118.117 0.912 RESID 34 (T): HA 3.759 3.759 3.881 -0.122 RESID 34 (T): CA 64.291 64.291 66.510 -2.219 RESID 34 (T): CB 66.733 66.733 69.017 -2.284 RESID 34 (T): H 8.685 8.685 7.970 0.716 RESID 35 (Y): N 120.298 120.298 122.290 -1.992 RESID 35 (Y): HA 4.202 4.202 4.114 0.088 RESID 35 (Y): CA 60.154 60.154 61.581 -1.427 RESID 35 (Y): CB 36.010 36.010 38.273 -2.263 RESID 35 (Y): H 7.663 7.663 8.240 -0.577 RESID 36 (A): N 121.480 121.480 122.102 -0.622 RESID 36 (A): HA 3.912 3.912 3.936 -0.024 RESID 36 (A): CA 53.136 53.136 55.074 -1.938 RESID 36 (A): CB 14.873 14.873 18.367 -3.494 RESID 36 (A): H 8.543 8.543 8.518 0.025 RESID 37 (L): N 120.767 120.767 119.038 1.729 RESID 37 (L): HA 4.103 4.103 3.912 0.191 RESID 37 (L): CA 54.840 54.840 58.476 -3.636 RESID 37 (L): CB 40.182 40.182 41.924 -1.742 RESID 37 (L): H 8.351 8.351 8.127 0.224 RESID 38 (D): N 119.008 119.008 117.831 1.177 RESID 38 (D): HA 4.456 4.456 4.336 0.120 RESID 38 (D): CA 52.140 52.140 56.335 -4.195 RESID 38 (D): CB 38.899 38.899 41.225 -2.326 RESID 38 (D): H 7.557 7.557 8.036 -0.479 RESID 39 (H): N 118.142 118.142 117.656 0.486 RESID 39 (H): HA 4.625 4.625 4.632 -0.007 RESID 39 (H): CA 52.146 52.146 54.546 -2.400 RESID 39 (H): CB 25.506 25.506 30.214 -4.708 RESID 39 (H): H 7.094 7.094 7.693 -0.599 RESID 40 (I): N 121.885 121.885 125.134 -3.249 RESID 40 (I): HA 3.426 3.426 3.955 -0.529 RESID 40 (I): CA 62.593 62.593 60.920 1.673 RESID 40 (I): CB 36.173 36.173 36.935 -0.762 RESID 40 (I): H 7.630 7.630 8.442 -0.812 RESID 41 (D): N 114.814 114.814 118.888 -4.074 RESID 41 (D): HA 4.186 4.186 4.628 -0.442 RESID 41 (D): CA 54.016 54.016 54.024 -0.008 RESID 41 (D): CB 36.836 36.836 40.856 -4.020 RESID 41 (D): H 8.433 8.433 8.637 -0.204 RESID 42 (I): N 113.793 113.793 112.371 1.422 RESID 42 (I): HA 4.712 4.712 4.487 0.225 RESID 42 (I): CA 58.241 58.241 60.051 -1.810 RESID 42 (I): CB 34.896 34.896 38.128 -3.232 RESID 42 (I): H 7.447 7.447 7.120 0.327 RESID 43 (E): N 120.845 120.845 122.520 -1.675 RESID 43 (E): HA 4.046 4.046 4.050 -0.004 RESID 43 (E): CA 56.768 56.768 59.719 -2.951 RESID 43 (E): CB 24.017 24.017 28.768 -4.752 RESID 43 (E): H 8.195 8.195 8.175 0.020 RESID 44 (S): N 113.781 113.781 115.978 -2.197 RESID 44 (S): HA 3.944 3.944 4.073 -0.129 RESID 44 (S): CA 59.590 59.590 61.865 -2.276 RESID 44 (S): CB 59.878 59.878 62.837 -2.959 RESID 44 (S): H 8.728 8.728 8.394 0.334 RESID 45 (K): N 121.258 121.258 119.963 1.295 RESID 45 (K): HA 4.079 4.079 3.988 0.091 RESID 45 (K): CA 56.190 56.190 58.931 -2.741 RESID 45 (K): CB 30.477 30.477 31.453 -0.976 RESID 45 (K): H 7.329 7.329 8.357 -1.028 RESID 46 (I): N 121.022 121.022 121.503 -0.481 RESID 46 (I): HA 3.363 3.363 3.729 -0.366 RESID 46 (I): CA 63.257 63.257 64.978 -1.721 RESID 46 (I): CB 36.892 36.892 37.607 -0.715 RESID 46 (I): H 7.360 7.360 7.803 -0.443 RESID 47 (I): N 118.543 118.543 119.212 -0.669 RESID 47 (I): HA 3.739 3.739 3.549 0.190 RESID 47 (I): CA 58.657 58.657 64.078 -5.421 RESID 47 (I): CB 32.128 32.128 36.350 -4.222 RESID 47 (I): H 9.378 9.378 8.076 1.302 RESID 48 (S): N 113.001 113.001 115.564 -2.563 RESID 48 (S): HA 4.016 4.016 4.091 -0.075 RESID 48 (S): CA 59.574 59.574 61.950 -2.377 RESID 48 (S): CB 60.341 60.341 63.250 -2.909 RESID 48 (S): H 7.382 7.382 8.536 -1.154 RESID 49 (L): N 120.059 120.059 123.301 -3.242 RESID 49 (L): HA 4.170 4.170 4.154 0.016 RESID 49 (L): CA 55.666 55.666 58.379 -2.713 RESID 49 (L): CB 39.750 39.750 42.055 -2.305 RESID 49 (L): H 7.477 7.477 8.222 -0.745 RESID 50 (I): N 115.429 115.429 117.454 -2.025 RESID 50 (I): HA 4.093 4.093 3.541 0.552 RESID 50 (I): CA 62.804 62.804 65.043 -2.239 RESID 50 (I): H 8.081 8.081 7.849 0.232 RESID 51 (I): N 125.106 125.106 122.423 2.683 RESID 51 (I): HA 3.455 3.455 3.579 -0.124 RESID 51 (I): CA 64.148 64.148 66.139 -1.991 RESID 51 (I): CB 35.719 35.719 37.743 -2.024 RESID 51 (I): H 8.194 8.194 8.181 0.013 RESID 52 (D): N 119.519 119.519 119.193 0.326 RESID 52 (D): HA 4.244 4.244 4.273 -0.029 RESID 52 (D): CA 54.984 54.984 58.548 -3.564 RESID 52 (D): CB 37.865 37.865 41.034 -3.169 RESID 52 (D): H 7.850 7.850 8.221 -0.371 RESID 53 (Y): N 118.402 118.402 120.473 -2.071 RESID 53 (Y): HA 3.892 3.892 4.021 -0.129 RESID 53 (Y): CA 59.745 59.745 61.378 -1.633 RESID 53 (Y): CB 35.864 35.864 38.546 -2.682 RESID 53 (Y): H 8.260 8.260 8.721 -0.461 RESID 54 (S): N 111.626 111.626 116.498 -4.872 RESID 54 (S): HA 4.058 4.058 4.045 0.014 RESID 54 (S): CA 58.733 58.733 61.188 -2.455 RESID 54 (S): CB 62.430 62.430 63.752 -1.322 RESID 54 (S): H 7.316 7.316 8.200 -0.884 RESID 55 (R): N 114.937 114.937 119.918 -4.981 RESID 55 (R): HA 4.172 4.172 3.535 0.637 RESID 55 (R): CA 56.273 56.273 57.705 -1.432 RESID 55 (R): CB 28.250 28.250 29.430 -1.180 RESID 55 (R): H 7.901 7.901 7.474 0.427 RESID 56 (L): N 116.307 116.307 118.858 -2.551 RESID 56 (L): HA 4.203 4.203 3.978 0.225 RESID 56 (L): CA 52.800 52.800 56.690 -3.890 RESID 56 (L): CB 40.868 40.868 41.945 -1.077 RESID 56 (L): H 7.802 7.802 7.732 0.070 RESID 57 (C): N 119.062 119.062 116.764 2.298 RESID 57 (C): HA 4.240 4.240 4.210 0.030 RESID 57 (C): CA 53.750 53.750 58.168 -4.418 RESID 57 (C): CB 22.076 22.076 25.702 -3.626 RESID 57 (C): H 7.717 7.717 7.536 0.181 RESID 58 (P): HA 4.345 4.345 4.504 -0.159 RESID 58 (P): CA 60.482 60.482 62.899 -2.417 RESID 58 (P): CB 30.160 30.160 32.312 -2.152 RESID 59 (D): N 123.671 123.671 118.486 5.185 RESID 59 (D): HA 3.917 3.917 4.161 -0.244 RESID 59 (D): CA 55.814 55.814 58.781 -2.967 RESID 59 (D): CB 36.924 36.924 40.153 -3.229 RESID 59 (D): H 8.696 8.696 8.855 -0.159 RESID 60 (S): N 110.600 110.600 114.517 -3.917 RESID 60 (S): HA 4.103 4.103 3.907 0.196 RESID 60 (S): CA 57.379 57.379 61.312 -3.933 RESID 60 (S): CB 61.562 61.562 63.094 -1.532 RESID 60 (S): H 8.119 8.119 8.102 0.017 RESID 61 (H): N 122.391 122.391 119.344 3.047 RESID 61 (H): HA 4.633 4.633 4.239 0.394 RESID 61 (H): CA 54.714 54.714 58.978 -4.264 RESID 61 (H): CB 29.942 29.942 29.148 0.794 RESID 61 (H): H 8.123 8.123 8.579 -0.456 RESID 62 (K): N 121.665 121.665 119.580 2.085 RESID 62 (K): HA 3.695 3.695 3.312 0.383 RESID 62 (K): CA 55.760 55.760 59.081 -3.321 RESID 62 (K): CB 30.296 30.296 31.668 -1.372 RESID 62 (K): H 7.512 7.512 7.014 0.498 RESID 63 (L): N 117.792 117.792 119.877 -2.085 RESID 63 (L): HA 3.458 3.458 3.762 -0.304 RESID 63 (L): CA 56.625 56.625 57.380 -0.756 RESID 63 (L): CB 38.049 38.049 41.033 -2.984 RESID 63 (L): H 8.136 8.136 7.153 0.983 RESID 64 (G): N 105.340 105.340 105.901 -0.561 RESID 64 (G): CA 45.547 45.547 47.679 -2.132 RESID 64 (G): H 8.616 8.616 8.188 0.428 RESID 65 (S): N 117.745 117.745 118.166 -0.421 RESID 65 (S): HA 4.265 4.265 4.323 -0.058 RESID 65 (S): CA 58.998 58.998 61.449 -2.451 RESID 65 (S): CB 67.350 67.350 63.080 4.270 RESID 65 (S): H 7.894 7.894 8.209 -0.315 RESID 66 (L): N 124.161 124.161 121.880 2.281 RESID 66 (L): HA 4.301 4.301 4.125 0.176 RESID 66 (L): CA 54.055 54.055 58.933 -4.878 RESID 66 (L): CB 38.107 38.107 42.026 -3.918 RESID 66 (L): H 7.407 7.407 7.775 -0.368 RESID 67 (Y): N 121.466 121.466 117.646 3.820 RESID 67 (Y): HA 4.544 4.544 4.307 0.237 RESID 67 (Y): CA 53.439 53.439 59.884 -6.445 RESID 67 (Y): CB 34.181 34.181 37.609 -3.428 RESID 67 (Y): H 8.001 8.001 8.043 -0.042 RESID 68 (I): N 121.357 121.357 120.473 0.884 RESID 68 (I): HA 3.235 3.235 3.546 -0.311 RESID 68 (I): CA 64.382 64.382 66.117 -1.735 RESID 68 (I): CB 36.080 36.080 37.831 -1.751 RESID 68 (I): H 7.811 7.811 8.360 -0.549 RESID 69 (I): N 117.955 117.955 119.673 -1.718 RESID 69 (I): HA 3.349 3.349 3.489 -0.140 RESID 69 (I): CA 63.413 63.413 65.820 -2.407 RESID 69 (I): CB 35.919 35.919 37.602 -1.683 RESID 69 (I): H 6.886 6.886 8.647 -1.761 RESID 70 (D): N 118.932 118.932 120.013 -1.081 RESID 70 (D): HA 4.396 4.396 4.033 0.363 RESID 70 (D): CA 56.035 56.035 57.842 -1.806 RESID 70 (D): CB 41.589 41.589 40.990 0.599 RESID 70 (D): H 9.100 9.100 8.301 0.799 RESID 71 (S): N 110.354 110.354 115.615 -5.261 RESID 71 (S): HA 4.104 4.104 4.174 -0.070 RESID 71 (S): CA 58.746 58.746 62.104 -3.358 RESID 71 (S): CB 61.136 61.136 63.221 -2.085 RESID 71 (S): H 7.938 7.938 7.850 0.088 RESID 72 (I): N 117.565 117.565 121.123 -3.558 RESID 72 (I): HA 3.265 3.265 3.508 -0.243 RESID 72 (I): CA 63.649 63.649 65.014 -1.365 RESID 72 (I): CB 35.764 35.764 37.495 -1.732 RESID 72 (I): H 7.912 7.912 7.767 0.145 RESID 73 (G): N 107.350 107.350 107.597 -0.247 RESID 73 (G): CA 44.747 44.747 47.217 -2.470 RESID 73 (G): H 8.847 8.847 8.507 0.340 RESID 74 (R): N 118.068 118.068 122.555 -4.487 RESID 74 (R): HA 3.950 3.950 3.872 0.078 RESID 74 (R): CA 59.172 59.172 59.596 -0.424 RESID 74 (R): CB 27.672 27.672 30.154 -2.482 RESID 74 (R): H 8.705 8.705 8.070 0.635 RESID 75 (A): N 123.817 123.817 122.184 1.633 RESID 75 (A): HA 4.216 4.216 4.120 0.096 RESID 75 (A): CA 52.862 52.862 55.140 -2.278 RESID 75 (A): CB 15.401 15.401 18.166 -2.765 RESID 75 (A): H 7.673 7.673 7.922 -0.249 RESID 76 (Y): N 119.918 119.918 118.787 1.131 RESID 76 (Y): HA 4.537 4.537 4.172 0.365 RESID 76 (Y): CA 55.093 55.093 60.183 -5.090 RESID 76 (Y): CB 33.803 33.803 37.721 -3.918 RESID 76 (Y): H 8.659 8.659 8.447 0.212 RESID 77 (L): N 123.387 123.387 120.817 2.570 RESID 77 (L): HA 3.814 3.814 3.927 -0.113 RESID 77 (L): CA 55.175 55.175 58.759 -3.584 RESID 77 (L): CB 39.874 39.874 41.648 -1.774 RESID 77 (L): H 8.756 8.756 8.627 0.129 RESID 78 (D): N 120.181 120.181 118.346 1.835 RESID 78 (D): HA 4.295 4.295 4.277 0.018 RESID 78 (D): CA 54.803 54.803 57.643 -2.840 RESID 78 (D): CB 37.823 37.823 40.499 -2.676 RESID 78 (D): H 7.891 7.891 8.172 -0.281 RESID 79 (E): N 120.503 120.503 118.858 1.645 RESID 79 (E): HA 4.018 4.018 3.975 0.043 RESID 79 (E): CA 56.474 56.474 59.331 -2.857 RESID 79 (E): CB 27.204 27.204 29.288 -2.084 RESID 79 (E): H 7.502 7.502 8.133 -0.631 RESID 80 (T): N 111.013 111.013 114.361 -3.348 RESID 80 (T): HA 4.151 4.151 4.177 -0.026 RESID 80 (T): CA 61.984 61.984 65.476 -3.492 RESID 80 (T): CB 67.420 67.420 68.820 -1.401 RESID 80 (T): H 7.883 7.883 7.798 0.085 RESID 81 (R): N 120.172 120.172 121.207 -1.035 RESID 81 (R): HA 4.079 4.079 4.081 -0.002 RESID 81 (R): CA 55.137 55.137 58.933 -3.796 RESID 81 (R): H 7.471 7.471 8.394 -0.923 RESID 82 (S): N 113.571 113.571 114.405 -0.834 RESID 82 (S): HA 4.329 4.329 4.221 0.108 RESID 82 (S): CA 56.193 56.193 60.381 -4.188 RESID 82 (S): CB 72.312 72.312 63.565 8.747 RESID 82 (S): H 7.744 7.744 8.264 -0.520 RESID 83 (N): N 119.990 119.990 113.873 6.117 RESID 83 (N): HA 4.742 4.742 4.714 0.028 RESID 83 (N): CA 50.163 50.163 52.594 -2.431 RESID 83 (N): H 7.792 7.792 7.355 0.437 RESID 84 (S): N 116.799 116.799 114.008 2.791 RESID 84 (S): HA 4.291 4.291 4.129 0.162 RESID 84 (S): CA 56.325 56.325 58.609 -2.284 RESID 84 (S): H 8.352 8.352 8.537 -0.185 RESID 85 (N): N 120.087 120.087 119.686 0.401 RESID 85 (N): HA 4.667 4.667 4.785 -0.118 RESID 85 (N): CA 50.808 50.808 51.972 -1.164 RESID 85 (N): H 8.362 8.362 8.328 0.034 RESID 86 (S): N 116.068 116.068 116.446 -0.378 RESID 86 (S): HA 4.362 4.362 4.453 -0.091 RESID 86 (S): CA 55.853 55.853 58.936 -3.083 RESID 86 (S): H 8.102 8.102 8.513 -0.411 RESID 87 (S): N 117.615 117.615 115.525 2.090 RESID 87 (S): HA 4.302 4.302 4.848 -0.546 RESID 87 (S): CA 55.608 55.608 57.695 -2.087 RESID 87 (S): H 8.269 8.269 8.470 -0.201 RESID 88 (S): N 122.455 122.455 117.004 5.451 RESID 88 (S): CA 53.710 53.710 57.419 -3.709 RESID 88 (S): H 8.377 8.377 8.434 -0.057 RESID 89 (N): N 115.430 115.430 118.270 -2.840 RESID 89 (N): CA 58.900 58.900 54.012 4.888 RESID 89 (N): H 8.141 8.141 8.379 -0.238 RESID 90 (K): N 128.071 128.071 121.905 6.166 RESID 90 (K): CA 55.381 55.381 54.547 0.834 RESID 90 (K): H 7.961 7.961 8.264 -0.303 RESID 91 (P): HA 3.405 3.405 4.657 -1.252 RESID 91 (P): CA 60.621 60.621 62.714 -2.093 RESID 91 (P): CB 28.693 28.693 32.663 -3.970 RESID 92 (G): N 112.403 112.403 105.263 7.140 RESID 92 (G): CA 43.305 43.305 46.446 -3.140 RESID 92 (G): H 10.139 10.139 8.871 1.268 RESID 93 (T): N 106.254 106.254 111.116 -4.862 RESID 93 (T): HA 4.527 4.527 5.088 -0.561 RESID 93 (T): CA 56.663 56.663 59.617 -2.954 RESID 93 (T): CB 70.927 70.927 70.753 0.174 RESID 93 (T): H 7.180 7.180 7.186 -0.006 RESID 94 (C): N 121.465 121.465 117.733 3.732 RESID 94 (C): HA 3.450 3.450 3.546 -0.096 RESID 94 (C): CA 60.867 60.867 62.747 -1.880 RESID 94 (C): CB 25.246 25.246 26.992 -1.746 RESID 94 (C): H 8.777 8.777 8.428 0.349 RESID 95 (A): N 119.619 119.619 123.718 -4.099 RESID 95 (A): HA 3.842 3.842 3.890 -0.048 RESID 95 (A): CA 52.745 52.745 55.322 -2.577 RESID 95 (A): CB 15.704 15.704 18.135 -2.431 RESID 95 (A): H 8.392 8.392 8.371 0.021 RESID 96 (H): N 118.081 118.081 118.196 -0.115 RESID 96 (H): HA 4.206 4.206 4.225 -0.019 RESID 96 (H): CA 57.691 57.691 57.541 0.150 RESID 96 (H): CB 27.084 27.084 28.787 -1.703 RESID 96 (H): H 7.631 7.631 8.198 -0.567 RESID 97 (A): N 123.652 123.652 122.933 0.719 RESID 97 (A): HA 3.941 3.941 4.301 -0.360 RESID 97 (A): CA 53.158 53.158 55.248 -2.090 RESID 97 (A): CB 17.664 17.664 18.514 -0.850 RESID 97 (A): H 7.347 7.347 8.402 -1.055 RESID 98 (I): N 115.278 115.278 119.363 -4.085 RESID 98 (I): HA 3.524 3.524 3.473 0.051 RESID 98 (I): CA 62.983 62.983 65.910 -2.927 RESID 98 (I): CB 35.667 35.667 37.849 -2.182 RESID 98 (I): H 7.916 7.916 8.547 -0.631 RESID 99 (N): N 120.684 120.684 117.289 3.395 RESID 99 (N): HA 4.404 4.404 4.402 0.002 RESID 99 (N): CA 54.139 54.139 56.512 -2.373 RESID 99 (N): CB 36.245 36.245 38.309 -2.064 RESID 99 (N): H 7.978 7.978 8.122 -0.144 RESID 100 (T): N 117.791 117.791 116.929 0.862 RESID 100 (T): HA 3.630 3.630 3.975 -0.345 RESID 100 (T): CA 63.899 63.899 66.786 -2.887 RESID 100 (T): CB 66.038 66.038 68.803 -2.765 RESID 100 (T): H 8.295 8.295 8.163 0.132 RESID 101 (L): HA 3.718 3.718 3.792 -0.074 RESID 101 (L): CA 54.425 54.425 57.953 -3.528 RESID 101 (L): CB 41.188 41.188 41.176 0.012 RESID 101 (L): H 7.825 7.825 8.269 -0.444 RESID 102 (G): N 105.767 105.767 103.632 2.135 RESID 102 (G): CA 45.341 45.341 46.894 -1.553 RESID 102 (G): H 8.591 8.591 8.017 0.574 RESID 103 (E): N 116.366 116.366 119.244 -2.878 RESID 103 (E): HA 4.067 4.067 4.434 -0.367 RESID 103 (E): CA 55.446 55.446 57.874 -2.428 RESID 103 (E): CB 27.377 27.377 30.273 -2.896 RESID 103 (E): H 7.471 7.471 7.783 -0.312 RESID 104 (V): N 108.377 108.377 113.942 -5.565 RESID 104 (V): HA 4.756 4.756 4.474 0.282 RESID 104 (V): CA 57.855 57.855 61.470 -3.615 RESID 104 (V): CB 30.878 30.878 33.435 -2.557 RESID 104 (V): H 7.016 7.016 7.952 -0.936 RESID 105 (I): N 123.784 123.784 122.746 1.038 RESID 105 (I): HA 3.754 3.754 3.711 0.043 RESID 105 (I): CA 58.400 58.400 64.850 -6.450 RESID 105 (I): CB 35.411 35.411 38.178 -2.768 RESID 105 (I): H 7.197 7.197 8.630 -1.433 RESID 106 (Q): N 121.117 121.117 118.518 2.599 RESID 106 (Q): HA 3.655 3.655 3.960 -0.305 RESID 106 (Q): CA 58.334 58.334 59.347 -1.013 RESID 106 (Q): CB 26.892 26.892 27.351 -0.459 RESID 106 (Q): H 8.549 8.549 8.745 -0.196 RESID 107 (E): N 122.716 122.716 121.595 1.121 RESID 107 (E): HA 3.837 3.837 4.171 -0.334 RESID 107 (E): CA 56.588 56.588 58.668 -2.080 RESID 107 (E): CB 26.534 26.534 28.948 -2.414 RESID 107 (E): H 7.762 7.762 8.133 -0.371 RESID 108 (L): N 116.615 116.615 121.508 -4.893 RESID 108 (L): HA 3.979 3.979 4.035 -0.056 RESID 108 (L): CA 54.794 54.794 58.013 -3.219 RESID 108 (L): CB 38.497 38.497 41.735 -3.238 RESID 108 (L): H 8.016 8.016 7.606 0.410 RESID 109 (L): N 118.708 118.708 119.076 -0.368 RESID 109 (L): HA 3.840 3.840 3.904 -0.064 RESID 109 (L): CA 55.726 55.726 58.962 -3.236 RESID 109 (L): CB 41.322 41.322 41.794 -0.472 RESID 109 (L): H 8.801 8.801 8.524 0.277 RESID 110 (S): N 114.083 114.083 114.618 -0.535 RESID 110 (S): HA 3.848 3.848 4.111 -0.263 RESID 110 (S): CA 60.127 60.127 61.918 -1.791 RESID 110 (S): CB 60.300 60.300 62.648 -2.348 RESID 110 (S): H 8.161 8.161 8.397 -0.236 RESID 111 (D): N 120.151 120.151 122.712 -2.561 RESID 111 (D): HA 4.342 4.342 4.292 0.050 RESID 111 (D): CA 54.767 54.767 57.039 -2.272 RESID 111 (D): CB 39.744 39.744 40.498 -0.754 RESID 111 (D): H 7.614 7.614 8.097 -0.483 RESID 112 (A): N 116.927 116.927 123.073 -6.146 RESID 112 (A): HA 3.589 3.589 3.972 -0.383 RESID 112 (A): CA 52.723 52.723 55.261 -2.538 RESID 112 (A): CB 17.647 17.647 18.636 -0.989 RESID 112 (A): H 7.662 7.662 8.034 -0.372 RESID 113 (I): N 119.039 119.039 119.658 -0.619 RESID 113 (I): HA 3.227 3.227 3.719 -0.492 RESID 113 (I): CA 63.680 63.680 64.883 -1.203 RESID 113 (I): CB 36.159 36.159 37.330 -1.171 RESID 113 (I): H 8.681 8.681 8.468 0.213 RESID 114 (A): N 120.055 120.055 123.413 -3.358 RESID 114 (A): HA 3.907 3.907 3.983 -0.076 RESID 114 (A): CA 52.588 52.588 54.874 -2.286 RESID 114 (A): CB 16.131 16.131 18.055 -1.924 RESID 114 (A): H 7.716 7.716 8.209 -0.493 RESID 115 (K): N 113.845 113.845 118.329 -4.484 RESID 115 (K): HA 4.083 4.083 4.062 0.021 RESID 115 (K): CA 53.955 53.955 57.964 -4.009 RESID 115 (K): CB 31.633 31.633 32.987 -1.354 RESID 115 (K): H 7.248 7.248 8.203 -0.955 RESID 116 (S): N 115.794 115.794 113.664 2.130 RESID 116 (S): HA 4.503 4.503 4.274 0.229 RESID 116 (S): CA 57.848 57.848 59.702 -1.854 RESID 116 (S): CB 63.380 63.380 63.513 -0.133 RESID 116 (S): H 7.124 7.124 8.166 -1.042 RESID 117 (N): N 119.747 119.747 120.513 -0.766 RESID 117 (N): HA 4.522 4.522 4.769 -0.247 RESID 117 (N): CA 49.342 49.342 52.118 -2.776 RESID 117 (N): CB 35.282 35.282 39.052 -3.770 RESID 117 (N): H 8.457 8.457 8.194 0.263 RESID 118 (Q): N 117.591 117.591 119.824 -2.233 RESID 118 (Q): HA 3.777 3.777 3.908 -0.131 RESID 118 (Q): CA 57.184 57.184 60.161 -2.977 RESID 118 (Q): CB 31.541 31.541 28.345 3.196 RESID 118 (Q): H 8.418 8.418 8.834 -0.416 RESID 119 (D): N 119.281 119.281 118.364 0.917 RESID 119 (D): HA 4.290 4.290 4.439 -0.149 RESID 119 (D): CA 54.593 54.593 57.785 -3.192 RESID 119 (D): CB 38.903 38.903 39.991 -1.088 RESID 119 (D): H 7.973 7.973 8.636 -0.663 RESID 120 (H): N 118.871 118.871 118.301 0.570 RESID 120 (H): HA 4.340 4.340 4.109 0.231 RESID 120 (H): CA 55.758 55.758 58.629 -2.871 RESID 120 (H): CB 27.728 27.728 29.598 -1.870 RESID 120 (H): H 8.702 8.702 8.144 0.558 RESID 121 (K): N 120.739 120.739 119.319 1.420 RESID 121 (K): HA 3.768 3.768 3.984 -0.216 RESID 121 (K): CA 59.685 59.685 59.293 0.392 RESID 121 (K): CB 30.924 30.924 31.420 -0.496 RESID 121 (K): H 8.990 8.990 8.703 0.287 RESID 122 (E): N 117.889 117.889 120.034 -2.145 RESID 122 (E): HA 4.062 4.062 3.999 0.063 RESID 122 (E): CA 56.105 56.105 59.509 -3.404 RESID 122 (E): CB 26.691 26.691 29.518 -2.827 RESID 122 (E): H 7.615 7.615 7.796 -0.181 RESID 123 (K): N 119.139 119.139 118.166 0.973 RESID 123 (K): HA 3.959 3.959 4.104 -0.145 RESID 123 (K): CA 56.602 56.602 58.784 -2.182 RESID 123 (K): CB 30.223 30.223 31.972 -1.749 RESID 123 (K): H 7.550 7.550 7.681 -0.131 RESID 124 (I): N 123.103 123.103 119.899 3.204 RESID 124 (I): HA 3.226 3.226 3.551 -0.325 RESID 124 (I): CA 63.684 63.684 65.694 -2.010 RESID 124 (I): CB 34.743 34.743 37.562 -2.818 RESID 124 (I): H 8.356 8.356 7.773 0.583 RESID 125 (R): N 122.162 122.162 119.928 2.234 RESID 125 (R): HA 3.106 3.106 3.845 -0.739 RESID 125 (R): CA 58.024 58.024 59.458 -1.434 RESID 125 (R): CB 31.971 31.971 30.022 1.949 RESID 125 (R): H 7.988 7.988 7.992 -0.004 RESID 126 (M): N 115.215 115.215 118.935 -3.720 RESID 126 (M): HA 3.973 3.973 4.097 -0.124 RESID 126 (M): CA 55.896 55.896 58.899 -3.003 RESID 126 (M): CB 29.856 29.856 32.392 -2.537 RESID 126 (M): H 7.455 7.455 7.829 -0.374 RESID 127 (L): N 122.351 122.351 120.786 1.565 RESID 127 (L): HA 3.552 3.552 3.819 -0.267 RESID 127 (L): CA 54.788 54.788 57.544 -2.756 RESID 127 (L): CB 39.278 39.278 41.104 -1.826 RESID 127 (L): H 7.479 7.479 7.699 -0.220 RESID 128 (L): HA 3.883 3.883 3.233 0.650 RESID 128 (L): CA 55.347 55.347 58.134 -2.787 RESID 128 (L): CB 38.809 38.809 41.111 -2.302 RESID 128 (L): H 7.841 7.841 7.912 -0.071 RESID 129 (D): N 116.915 116.915 119.516 -2.601 RESID 129 (D): HA 4.387 4.387 4.270 0.117 RESID 129 (D): CA 52.599 52.599 57.756 -5.157 RESID 129 (D): CB 37.866 37.866 40.890 -3.024 RESID 129 (D): H 7.034 7.034 7.727 -0.693 RESID 130 (I): N 124.155 124.155 120.017 4.138 RESID 130 (I): HA 3.643 3.643 3.687 -0.044 RESID 130 (I): CA 63.376 63.376 65.394 -2.018 RESID 130 (I): CB 34.784 34.784 37.876 -3.092 RESID 130 (I): H 7.671 7.671 7.655 0.016 RESID 131 (W): N 125.421 125.421 119.995 5.426 RESID 131 (W): H 8.831 8.831 7.815 1.016 RESID 142 (L): HA 7.439 7.439 4.855 2.584 RESID 143 (N): HA 4.483 4.483 4.330 0.153 RESID 143 (N): CA 51.737 51.737 55.982 -4.245 RESID 144 (A): N 121.013 121.013 122.777 -1.764 RESID 144 (A): HA 4.104 4.104 3.945 0.159 RESID 144 (A): CA 52.678 52.678 54.855 -2.178 RESID 144 (A): CB 15.376 15.376 18.679 -3.303 RESID 144 (A): H 8.212 8.212 8.192 0.020 RESID 145 (I): N 117.646 117.646 115.615 2.031 RESID 145 (I): HA 3.828 3.828 3.424 0.404 RESID 145 (I): CA 58.344 58.344 62.683 -4.339 RESID 145 (I): CB 37.142 37.142 36.330 0.812 RESID 145 (I): H 7.183 7.183 7.769 -0.586 RESID 146 (R): N 121.150 121.150 120.837 0.313 RESID 146 (R): HA 3.902 3.902 3.848 0.054 RESID 146 (R): CA 58.465 58.465 58.577 -0.112 RESID 146 (R): CB 27.783 27.783 29.934 -2.151 RESID 146 (R): H 8.477 8.477 7.455 1.022 RESID 147 (S): N 111.836 111.836 114.706 -2.870 RESID 147 (S): HA 4.162 4.162 4.282 -0.120 RESID 147 (S): CA 58.642 58.642 58.970 -0.328 RESID 147 (S): CB 60.972 60.972 62.902 -1.930 RESID 147 (S): H 8.187 8.187 7.576 0.611 RESID 148 (K): N 118.675 118.675 128.568 -9.893 RESID 148 (K): HA 4.138 4.138 3.965 0.173 RESID 148 (K): CA 56.017 56.017 59.425 -3.408 RESID 148 (K): CB 31.780 31.780 32.056 -0.276 RESID 148 (K): H 7.837 7.837 8.487 -0.650 RESID 149 (C): N 113.256 113.256 118.737 -5.481 RESID 149 (C): HA 4.592 4.592 4.160 0.432 RESID 149 (C): CA 52.012 52.012 62.835 -10.823 RESID 149 (C): H 8.267 8.267 8.177 0.090 RESID 150 (F): N 116.623 116.623 120.850 -4.227 RESID 150 (F): HA 4.944 4.944 4.063 0.881 RESID 150 (F): CA 54.409 54.409 61.766 -7.357 RESID 150 (F): CB 37.053 37.053 37.626 -0.573 RESID 150 (F): H 7.373 7.373 8.933 -1.560 RESID 151 (A): N 122.583 122.583 121.055 1.528 RESID 151 (A): HA 4.179 4.179 3.920 0.259 RESID 151 (A): CA 50.641 50.641 55.091 -4.450 RESID 151 (A): CB 15.939 15.939 18.319 -2.380 RESID 151 (A): H 7.710 7.710 8.594 -0.884 RESID 152 (M): N 118.250 118.250 117.372 0.878 RESID 152 (M): HA 4.262 4.262 4.022 0.240 RESID 152 (M): CA 53.482 53.482 59.487 -6.005 RESID 152 (M): CB 30.488 30.488 32.402 -1.914 RESID 152 (M): H 8.086 8.086 8.061 0.025 RESID 153 (D): N 121.780 121.780 120.287 1.493 RESID 153 (D): HA 4.478 4.478 4.576 -0.098 RESID 153 (D): CA 51.626 51.626 57.769 -6.143 RESID 153 (D): CB 38.460 38.460 41.257 -2.797 RESID 153 (D): H 8.299 8.299 8.286 0.013 RESID 154 (L): N 122.337 122.337 119.001 3.336 RESID 154 (L): HA 4.108 4.108 4.032 0.076 RESID 154 (L): CA 52.853 52.853 58.099 -5.246 RESID 154 (L): CB 39.716 39.716 42.126 -2.410 RESID 154 (L): H 8.072 8.072 8.288 -0.216 RESID 155 (E): N 119.995 119.995 116.260 3.735 RESID 155 (E): HA 3.995 3.995 4.293 -0.298 RESID 155 (E): CA 54.299 54.299 57.584 -3.285 RESID 155 (E): CB 27.634 27.634 30.067 -2.433 RESID 155 (E): H 8.151 8.151 7.638 0.513 RESID 156 (H): N 118.980 118.980 121.081 -2.101 RESID 156 (H): HA 4.220 4.220 4.189 0.031 RESID 156 (H): CA 53.443 53.443 57.401 -3.958 RESID 156 (H): H 8.007 8.007 8.184 -0.177 RESID 157 (H): N 121.956 121.956 114.034 7.922 RESID 157 (H): HA 4.411 4.411 4.189 0.222 RESID 157 (H): CA 53.252 53.252 56.163 -2.911 RESID 157 (H): H 8.580 8.580 8.259 0.321 RESID 158 (H): N 125.474 125.474 119.879 5.595 RESID 158 (H): CA 54.628 54.628 54.802 -0.174 RESID 158 (H): H 7.906 7.906 8.140 -0.234 N HA C CA CB H RESID 5 (D): 1.004 -0.464 ----- -1.009 -3.199 0.685 RESID 6 (D): -0.029 -0.613 ----- 0.357 -4.747 0.402 RESID 7 (F): 2.041 -0.164 ----- -1.919 -2.856 -0.459 RESID 8 (Q): -3.039 -0.052 ----- -3.832 -3.237 -0.195 RESID 9 (N): 0.068 0.018 ----- -2.523 -2.094 0.026 RESID 10 (F): 3.794 -0.253 ----- -2.079 -3.205 -0.001 RESID 11 (V): 0.028 -0.131 ----- -2.245 -1.146 -0.447 RESID 12 (A): -1.739 0.097 ----- -3.168 -2.282 -0.304 RESID 13 (T): -0.057 -0.152 ----- -3.375 -3.391 -0.061 RESID 14 (L): 4.326 0.231 ----- -2.591 -2.232 0.621 RESID 15 (E): -2.385 -0.020 ----- -3.383 -2.085 0.076 RESID 16 (S): -0.008 0.026 ----- -2.526 -2.915 -0.399 RESID 17 (F): 2.217 -0.316 ----- -1.678 -2.136 0.112 RESID 18 (K): -2.066 -0.095 ----- -2.149 -2.364 -0.039 RESID 19 (D): -3.168 0.098 ----- -3.841 -2.760 -0.420 RESID 20 (L): 0.331 0.094 ----- -3.560 ----- -0.192 RESID 21 (K): 5.403 -0.393 ----- 1.576 1.255 0.757 RESID 22 (S): -3.880 0.315 ----- -3.927 1.064 0.535 RESID 23 (G): -2.705 ----- ----- -0.833 ----- -1.703 RESID 24 (I): 0.180 0.892 ----- -1.677 2.309 0.061 RESID 25 (S): -0.392 0.450 ----- -5.348 -2.127 -2.493 RESID 26 (G): 6.437 ----- ----- -2.182 ----- -0.536 RESID 27 (S): 3.230 0.315 ----- -2.682 -0.726 1.623 RESID 28 (R): 1.586 -0.081 ----- -2.681 -1.766 0.507 RESID 29 (I): 0.886 0.194 ----- -0.391 -1.663 0.925 RESID 30 (K): 4.000 0.116 ----- -2.701 -2.995 0.129 RESID 31 (K): 0.812 -0.001 ----- -1.884 -1.955 -0.533 RESID 32 (L): -0.971 -0.057 ----- -3.310 -1.495 0.295 RESID 33 (T): 1.198 -0.308 ----- -2.757 -1.973 -0.278 RESID 34 (T): 0.912 -0.122 ----- -2.219 -2.284 0.716 RESID 35 (Y): -1.992 0.088 ----- -1.427 -2.263 -0.577 RESID 36 (A): -0.622 -0.024 ----- -1.938 -3.494 0.025 RESID 37 (L): 1.729 0.191 ----- -3.636 -1.742 0.224 RESID 38 (D): 1.177 0.120 ----- -4.195 -2.326 -0.479 RESID 39 (H): 0.486 -0.007 ----- -2.400 -4.708 -0.599 RESID 40 (I): -3.249 -0.529 ----- 1.673 -0.762 -0.812 RESID 41 (D): -4.074 -0.442 ----- -0.008 -4.020 -0.204 RESID 42 (I): 1.422 0.225 ----- -1.810 -3.232 0.327 RESID 43 (E): -1.675 -0.004 ----- -2.951 -4.752 0.020 RESID 44 (S): -2.197 -0.129 ----- -2.276 -2.959 0.334 RESID 45 (K): 1.295 0.091 ----- -2.741 -0.976 -1.028 RESID 46 (I): -0.481 -0.366 ----- -1.721 -0.715 -0.443 RESID 47 (I): -0.669 0.190 ----- -5.421 -4.222 1.302 RESID 48 (S): -2.563 -0.075 ----- -2.377 -2.909 -1.154 RESID 49 (L): -3.242 0.016 ----- -2.713 -2.305 -0.745 RESID 50 (I): -2.025 0.552 ----- -2.239 ----- 0.232 RESID 51 (I): 2.683 -0.124 ----- -1.991 -2.024 0.013 RESID 52 (D): 0.326 -0.029 ----- -3.564 -3.169 -0.371 RESID 53 (Y): -2.071 -0.129 ----- -1.633 -2.682 -0.461 RESID 54 (S): -4.872 0.014 ----- -2.455 -1.322 -0.884 RESID 55 (R): -4.981 0.637 ----- -1.432 -1.180 0.427 RESID 56 (L): -2.551 0.225 ----- -3.890 -1.077 0.070 RESID 57 (C): 2.298 0.030 ----- -4.418 -3.626 0.181 RESID 58 (P): ----- -0.159 ----- -2.417 -2.152 ----- RESID 59 (D): 5.185 -0.244 ----- -2.967 -3.229 -0.159 RESID 60 (S): -3.917 0.196 ----- -3.933 -1.532 0.017 RESID 61 (H): 3.047 0.394 ----- -4.264 0.794 -0.456 RESID 62 (K): 2.085 0.383 ----- -3.321 -1.372 0.498 RESID 63 (L): -2.085 -0.304 ----- -0.756 -2.984 0.983 RESID 64 (G): -0.561 ----- ----- -2.132 ----- 0.428 RESID 65 (S): -0.421 -0.058 ----- -2.451 4.270 -0.315 RESID 66 (L): 2.281 0.176 ----- -4.878 -3.918 -0.368 RESID 67 (Y): 3.820 0.237 ----- -6.445 -3.428 -0.042 RESID 68 (I): 0.884 -0.311 ----- -1.735 -1.751 -0.549 RESID 69 (I): -1.718 -0.140 ----- -2.407 -1.683 -1.761 RESID 70 (D): -1.081 0.363 ----- -1.806 0.599 0.799 RESID 71 (S): -5.261 -0.070 ----- -3.358 -2.085 0.088 RESID 72 (I): -3.558 -0.243 ----- -1.365 -1.732 0.145 RESID 73 (G): -0.247 ----- ----- -2.470 ----- 0.340 RESID 74 (R): -4.487 0.078 ----- -0.424 -2.482 0.635 RESID 75 (A): 1.633 0.096 ----- -2.278 -2.765 -0.249 RESID 76 (Y): 1.131 0.365 ----- -5.090 -3.918 0.212 RESID 77 (L): 2.570 -0.113 ----- -3.584 -1.774 0.129 RESID 78 (D): 1.835 0.018 ----- -2.840 -2.676 -0.281 RESID 79 (E): 1.645 0.043 ----- -2.857 -2.084 -0.631 RESID 80 (T): -3.348 -0.026 ----- -3.492 -1.401 0.085 RESID 81 (R): -1.035 -0.002 ----- -3.796 ----- -0.923 RESID 82 (S): -0.834 0.108 ----- -4.188 8.747 -0.520 RESID 83 (N): 6.117 0.028 ----- -2.431 ----- 0.437 RESID 84 (S): 2.791 0.162 ----- -2.284 ----- -0.185 RESID 85 (N): 0.401 -0.118 ----- -1.164 ----- 0.034 RESID 86 (S): -0.378 -0.091 ----- -3.083 ----- -0.411 RESID 87 (S): 2.090 -0.546 ----- -2.087 ----- -0.201 RESID 88 (S): 5.451 ----- ----- -3.709 ----- -0.057 RESID 89 (N): -2.840 ----- ----- 4.888 ----- -0.238 RESID 90 (K): 6.166 ----- ----- 0.834 ----- -0.303 RESID 91 (P): ----- -1.252 ----- -2.093 -3.970 ----- RESID 92 (G): 7.140 ----- ----- -3.140 ----- 1.268 RESID 93 (T): -4.862 -0.561 ----- -2.954 0.174 -0.006 RESID 94 (C): 3.732 -0.096 ----- -1.880 -1.746 0.349 RESID 95 (A): -4.099 -0.048 ----- -2.577 -2.431 0.021 RESID 96 (H): -0.115 -0.019 ----- 0.150 -1.703 -0.567 RESID 97 (A): 0.719 -0.360 ----- -2.090 -0.850 -1.055 RESID 98 (I): -4.085 0.051 ----- -2.927 -2.182 -0.631 RESID 99 (N): 3.395 0.002 ----- -2.373 -2.064 -0.144 RESID 100 (T): 0.862 -0.345 ----- -2.887 -2.765 0.132 RESID 101 (L): ----- -0.074 ----- -3.528 0.012 -0.444 RESID 102 (G): 2.135 ----- ----- -1.553 ----- 0.574 RESID 103 (E): -2.878 -0.367 ----- -2.428 -2.896 -0.312 RESID 104 (V): -5.565 0.282 ----- -3.615 -2.557 -0.936 RESID 105 (I): 1.038 0.043 ----- -6.450 -2.768 -1.433 RESID 106 (Q): 2.599 -0.305 ----- -1.013 -0.459 -0.196 RESID 107 (E): 1.121 -0.334 ----- -2.080 -2.414 -0.371 RESID 108 (L): -4.893 -0.056 ----- -3.219 -3.238 0.410 RESID 109 (L): -0.368 -0.064 ----- -3.236 -0.472 0.277 RESID 110 (S): -0.535 -0.263 ----- -1.791 -2.348 -0.236 RESID 111 (D): -2.561 0.050 ----- -2.272 -0.754 -0.483 RESID 112 (A): -6.146 -0.383 ----- -2.538 -0.989 -0.372 RESID 113 (I): -0.619 -0.492 ----- -1.203 -1.171 0.213 RESID 114 (A): -3.358 -0.076 ----- -2.286 -1.924 -0.493 RESID 115 (K): -4.484 0.021 ----- -4.009 -1.354 -0.955 RESID 116 (S): 2.130 0.229 ----- -1.854 -0.133 -1.042 RESID 117 (N): -0.766 -0.247 ----- -2.776 -3.770 0.263 RESID 118 (Q): -2.233 -0.131 ----- -2.977 3.196 -0.416 RESID 119 (D): 0.917 -0.149 ----- -3.192 -1.088 -0.663 RESID 120 (H): 0.570 0.231 ----- -2.871 -1.870 0.558 RESID 121 (K): 1.420 -0.216 ----- 0.392 -0.496 0.287 RESID 122 (E): -2.145 0.063 ----- -3.404 -2.827 -0.181 RESID 123 (K): 0.973 -0.145 ----- -2.182 -1.749 -0.131 RESID 124 (I): 3.204 -0.325 ----- -2.010 -2.818 0.583 RESID 125 (R): 2.234 -0.739 ----- -1.434 1.949 -0.004 RESID 126 (M): -3.720 -0.124 ----- -3.003 -2.537 -0.374 RESID 127 (L): 1.565 -0.267 ----- -2.756 -1.826 -0.220 RESID 128 (L): ----- 0.650 ----- -2.787 -2.302 -0.071 RESID 129 (D): -2.601 0.117 ----- -5.157 -3.024 -0.693 RESID 130 (I): 4.138 -0.044 ----- -2.018 -3.092 0.016 RESID 131 (W): 5.426 ----- ----- ----- ----- 1.016 RESID 142 (L): ----- 2.584 ----- ----- ----- ----- RESID 143 (N): ----- 0.153 ----- -4.245 ----- ----- RESID 144 (A): -1.764 0.159 ----- -2.178 -3.303 0.020 RESID 145 (I): 2.031 0.404 ----- -4.339 0.812 -0.586 RESID 146 (R): 0.313 0.054 ----- -0.112 -2.151 1.022 RESID 147 (S): -2.870 -0.120 ----- -0.328 -1.930 0.611 RESID 148 (K): -9.893 0.173 ----- -3.408 -0.276 -0.650 RESID 149 (C): -5.481 0.432 ----- -10.823 ----- 0.090 RESID 150 (F): -4.227 0.881 ----- -7.357 -0.573 -1.560 RESID 151 (A): 1.528 0.259 ----- -4.450 -2.380 -0.884 RESID 152 (M): 0.878 0.240 ----- -6.005 -1.914 0.025 RESID 153 (D): 1.493 -0.098 ----- -6.143 -2.797 0.013 RESID 154 (L): 3.336 0.076 ----- -5.246 -2.410 -0.216 RESID 155 (E): 3.735 -0.298 ----- -3.285 -2.433 0.513 RESID 156 (H): -2.101 0.031 ----- -3.958 ----- -0.177 RESID 157 (H): 7.922 0.222 ----- -2.911 ----- 0.321 RESID 158 (H): 5.595 ----- ----- -0.174 ----- -0.234 DATA CS_STAT_INFO N RMS: 3.101 ppm Count: 138 Average Difference: 0.005 +/- 3.112 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 146 Average Difference: 0.010 +/- 0.366 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: 3.180 ppm Count: 143 Average Difference: 2.663 +/- 1.744 ppm DATA CS_STAT_INFO CB RMS: 2.557 ppm Count: 120 Average Difference: 1.839 +/- 1.784 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 140 Average Difference: 0.115 +/- 0.608 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (D): HA 4.315 4.315 4.512 -0.197 RESID 4 (D): CA 51.714 51.714 55.086 -3.372 RESID 5 (D): N 120.880 120.880 120.242 0.638 RESID 5 (D): HA 4.454 4.454 4.411 0.043 RESID 5 (D): CA 52.575 52.575 54.817 -2.242 RESID 5 (D): CB 38.724 38.724 40.742 -2.018 RESID 5 (D): H 8.277 8.277 8.572 -0.295 RESID 6 (D): N 120.876 120.876 118.460 2.416 RESID 6 (D): HA 4.482 4.482 4.966 -0.484 RESID 6 (D): CA 52.962 52.962 53.020 -0.058 RESID 6 (D): CB 38.558 38.558 42.222 -3.664 RESID 6 (D): H 8.497 8.497 7.918 0.579 RESID 7 (F): N 122.789 122.789 120.456 2.333 RESID 7 (F): HA 4.109 4.109 4.287 -0.178 RESID 7 (F): CA 58.870 58.870 60.930 -2.060 RESID 7 (F): CB 36.667 36.667 39.568 -2.901 RESID 7 (F): H 8.337 8.337 8.798 -0.461 RESID 8 (Q): N 116.255 116.255 119.300 -3.045 RESID 8 (Q): HA 3.749 3.749 3.807 -0.058 RESID 8 (Q): CA 55.726 55.726 59.516 -3.790 RESID 8 (Q): CB 24.788 24.788 28.020 -3.232 RESID 8 (Q): H 8.488 8.488 8.683 -0.195 RESID 9 (N): N 118.242 118.242 118.193 0.049 RESID 9 (N): HA 4.314 4.314 4.294 0.020 RESID 9 (N): CA 53.575 53.575 56.179 -2.604 RESID 9 (N): CB 36.253 36.253 38.345 -2.092 RESID 9 (N): H 7.801 7.801 7.798 0.003 RESID 10 (F): N 124.982 124.982 121.069 3.913 RESID 10 (F): HA 3.454 3.454 3.752 -0.298 RESID 10 (F): CA 58.994 58.994 61.270 -2.276 RESID 10 (F): CB 35.035 35.035 38.286 -3.251 RESID 10 (F): H 6.924 6.924 6.879 0.045 RESID 11 (V): N 118.513 118.513 118.904 -0.391 RESID 11 (V): HA 2.834 2.834 3.102 -0.268 RESID 11 (V): CA 64.231 64.231 66.593 -2.362 RESID 11 (V): CB 30.078 30.078 31.004 -0.926 RESID 11 (V): H 7.448 7.448 7.807 -0.359 RESID 12 (A): N 119.214 119.214 120.805 -1.591 RESID 12 (A): HA 3.884 3.884 3.799 0.085 RESID 12 (A): CA 52.426 52.426 55.557 -3.131 RESID 12 (A): CB 15.649 15.649 17.926 -2.277 RESID 12 (A): H 8.028 8.028 8.361 -0.333 RESID 13 (T): N 116.435 116.435 116.246 0.189 RESID 13 (T): HA 3.624 3.624 3.707 -0.083 RESID 13 (T): CA 64.041 64.041 66.664 -2.623 RESID 13 (T): CB 65.118 65.118 68.545 -3.427 RESID 13 (T): H 7.638 7.638 7.644 -0.006 RESID 14 (L): N 126.284 126.284 121.709 4.575 RESID 14 (L): HA 3.630 3.630 3.668 -0.038 RESID 14 (L): CA 55.487 55.487 58.113 -2.626 RESID 14 (L): CB 38.852 38.852 41.197 -2.345 RESID 14 (L): H 7.975 7.975 7.453 0.522 RESID 15 (E): N 116.145 116.145 118.174 -2.029 RESID 15 (E): HA 3.817 3.817 3.865 -0.048 RESID 15 (E): CA 56.394 56.394 59.764 -3.370 RESID 15 (E): CB 26.908 26.908 29.047 -2.139 RESID 15 (E): H 8.503 8.503 8.406 0.097 RESID 16 (S): N 114.452 114.452 114.494 -0.042 RESID 16 (S): HA 4.196 4.196 4.207 -0.011 RESID 16 (S): CA 58.515 58.515 60.944 -2.429 RESID 16 (S): CB 60.155 60.155 62.759 -2.604 RESID 16 (S): H 7.643 7.643 8.079 -0.436 RESID 17 (F): N 124.020 124.020 121.859 2.161 RESID 17 (F): HA 3.824 3.824 4.161 -0.337 RESID 17 (F): CA 59.335 59.335 60.158 -0.823 RESID 17 (F): CB 36.854 36.854 38.794 -1.940 RESID 17 (F): H 8.082 8.082 8.031 0.051 RESID 18 (K): N 116.570 116.570 118.247 -1.677 RESID 18 (K): HA 3.947 3.947 4.116 -0.169 RESID 18 (K): CA 56.855 56.855 59.229 -2.374 RESID 18 (K): CB 29.452 29.452 31.759 -2.307 RESID 18 (K): H 7.849 7.849 7.902 -0.053 RESID 19 (D): N 116.332 116.332 119.553 -3.221 RESID 19 (D): HA 4.539 4.539 4.491 0.048 RESID 19 (D): CA 52.157 52.157 55.871 -3.714 RESID 19 (D): CB 38.703 38.703 41.467 -2.764 RESID 19 (D): H 7.276 7.276 7.686 -0.410 RESID 20 (L): N 119.769 119.769 119.572 0.197 RESID 20 (L): HA 4.399 4.399 4.289 0.110 RESID 20 (L): CA 50.999 50.999 55.177 -4.178 RESID 20 (L): H 7.226 7.226 7.596 -0.370 RESID 21 (K): N 126.041 126.041 120.485 5.556 RESID 21 (K): HA 4.063 4.063 4.454 -0.391 RESID 21 (K): CA 56.849 56.849 55.293 1.556 RESID 21 (K): CB 31.634 31.634 30.142 1.492 RESID 21 (K): H 9.203 9.203 8.573 0.630 RESID 22 (S): N 109.885 109.885 114.263 -4.378 RESID 22 (S): HA 4.322 4.322 4.177 0.145 RESID 22 (S): CA 55.254 55.254 58.935 -3.681 RESID 22 (S): CB 62.254 62.254 62.328 -0.074 RESID 22 (S): H 8.607 8.607 7.981 0.626 RESID 23 (G): N 106.286 106.286 108.180 -1.894 RESID 23 (G): CA 43.980 43.980 44.956 -0.976 RESID 23 (G): H 6.619 6.619 8.617 -1.998 RESID 24 (I): N 118.883 118.883 119.327 -0.444 RESID 24 (I): HA 3.984 3.984 4.031 -0.047 RESID 24 (I): CA 59.167 59.167 61.472 -2.305 RESID 24 (I): CB 39.646 39.646 37.373 2.273 RESID 24 (I): H 7.929 7.929 8.360 -0.431 RESID 25 (S): N 117.952 117.952 118.164 -0.212 RESID 25 (S): HA 5.093 5.093 4.669 0.424 RESID 25 (S): CA 52.534 52.534 58.091 -5.557 RESID 25 (S): CB 61.938 61.938 64.279 -2.341 RESID 25 (S): H 5.660 5.660 8.337 -2.677 RESID 26 (G): N 120.266 120.266 113.573 6.693 RESID 26 (G): CA 45.487 45.487 47.207 -1.720 RESID 26 (G): H 8.596 8.596 9.039 -0.443 RESID 27 (S): N 120.500 120.500 116.961 3.539 RESID 27 (S): HA 4.410 4.410 4.090 0.320 RESID 27 (S): CA 58.793 58.793 61.518 -2.725 RESID 27 (S): CB 62.224 62.224 62.925 -0.701 RESID 27 (S): H 9.846 9.846 8.214 1.632 RESID 28 (R): N 123.779 123.779 120.619 3.160 RESID 28 (R): HA 3.885 3.885 3.728 0.157 RESID 28 (R): CA 56.840 56.840 58.636 -1.796 RESID 28 (R): CB 28.114 28.114 28.700 -0.586 RESID 28 (R): H 8.034 8.034 7.250 0.784 RESID 29 (I): N 120.700 120.700 120.043 0.657 RESID 29 (I): HA 3.472 3.472 3.674 -0.202 RESID 29 (I): CA 64.629 64.629 65.281 -0.652 RESID 29 (I): CB 35.668 35.668 37.552 -1.884 RESID 29 (I): H 8.374 8.374 7.485 0.889 RESID 30 (K): N 124.209 124.209 120.330 3.879 RESID 30 (K): HA 4.028 4.028 3.892 0.136 RESID 30 (K): CA 57.401 57.401 60.406 -3.005 RESID 30 (K): CB 29.280 29.280 32.275 -2.995 RESID 30 (K): H 8.231 8.231 8.070 0.161 RESID 31 (K): N 120.422 120.422 119.293 1.129 RESID 31 (K): HA 4.038 4.038 4.019 0.019 RESID 31 (K): CA 57.618 57.618 59.681 -2.063 RESID 31 (K): CB 30.169 30.169 32.002 -1.833 RESID 31 (K): H 7.449 7.449 7.706 -0.257 RESID 32 (L): N 118.348 118.348 119.551 -1.203 RESID 32 (L): HA 4.061 4.061 4.104 -0.043 RESID 32 (L): CA 55.410 55.410 58.659 -3.249 RESID 32 (L): CB 39.782 39.782 41.293 -1.511 RESID 32 (L): H 8.186 8.186 8.103 0.083 RESID 33 (T): N 116.500 116.500 115.503 0.997 RESID 33 (T): HA 3.662 3.662 4.008 -0.346 RESID 33 (T): CA 64.726 64.726 67.314 -2.588 RESID 33 (T): CB 66.097 66.097 68.120 -2.023 RESID 33 (T): H 8.066 8.066 8.657 -0.591 RESID 34 (T): N 119.029 119.029 118.248 0.781 RESID 34 (T): HA 3.759 3.759 3.985 -0.226 RESID 34 (T): CA 64.291 64.291 66.190 -1.899 RESID 34 (T): CB 66.733 66.733 68.755 -2.022 RESID 34 (T): H 8.685 8.685 8.162 0.523 RESID 35 (Y): N 120.298 120.298 122.644 -2.346 RESID 35 (Y): HA 4.202 4.202 4.121 0.081 RESID 35 (Y): CA 60.154 60.154 61.887 -1.733 RESID 35 (Y): CB 36.010 36.010 38.156 -2.146 RESID 35 (Y): H 7.663 7.663 8.249 -0.586 RESID 36 (A): N 121.480 121.480 122.037 -0.557 RESID 36 (A): HA 3.912 3.912 3.983 -0.071 RESID 36 (A): CA 53.136 53.136 54.964 -1.828 RESID 36 (A): CB 14.873 14.873 18.534 -3.661 RESID 36 (A): H 8.543 8.543 8.469 0.074 RESID 37 (L): N 120.767 120.767 118.576 2.191 RESID 37 (L): HA 4.103 4.103 4.014 0.089 RESID 37 (L): CA 54.840 54.840 57.880 -3.041 RESID 37 (L): CB 40.182 40.182 40.711 -0.529 RESID 37 (L): H 8.351 8.351 8.232 0.119 RESID 38 (D): N 119.008 119.008 117.857 1.151 RESID 38 (D): HA 4.456 4.456 4.322 0.134 RESID 38 (D): CA 52.140 52.140 56.520 -4.380 RESID 38 (D): CB 38.899 38.899 41.390 -2.491 RESID 38 (D): H 7.557 7.557 7.972 -0.415 RESID 39 (H): N 118.142 118.142 118.133 0.009 RESID 39 (H): HA 4.625 4.625 4.656 -0.031 RESID 39 (H): CA 52.146 52.146 54.536 -2.390 RESID 39 (H): CB 25.506 25.506 30.328 -4.822 RESID 39 (H): H 7.094 7.094 7.723 -0.629 RESID 40 (I): N 121.885 121.885 125.490 -3.605 RESID 40 (I): HA 3.426 3.426 3.980 -0.554 RESID 40 (I): CA 62.593 62.593 60.556 2.037 RESID 40 (I): CB 36.173 36.173 36.823 -0.650 RESID 40 (I): H 7.630 7.630 8.609 -0.979 RESID 41 (D): N 114.814 114.814 118.851 -4.037 RESID 41 (D): HA 4.186 4.186 4.568 -0.382 RESID 41 (D): CA 54.016 54.016 54.055 -0.039 RESID 41 (D): CB 36.836 36.836 40.998 -4.162 RESID 41 (D): H 8.433 8.433 8.606 -0.173 RESID 42 (I): N 113.793 113.793 113.099 0.694 RESID 42 (I): HA 4.712 4.712 4.390 0.322 RESID 42 (I): CA 58.241 58.241 59.844 -1.603 RESID 42 (I): CB 34.896 34.896 37.780 -2.884 RESID 42 (I): H 7.447 7.447 7.064 0.383 RESID 43 (E): N 120.845 120.845 122.699 -1.854 RESID 43 (E): HA 4.046 4.046 4.125 -0.079 RESID 43 (E): CA 56.768 56.768 59.618 -2.850 RESID 43 (E): CB 24.017 24.017 28.706 -4.689 RESID 43 (E): H 8.195 8.195 8.002 0.193 RESID 44 (S): N 113.781 113.781 115.706 -1.925 RESID 44 (S): HA 3.944 3.944 4.090 -0.146 RESID 44 (S): CA 59.590 59.590 62.021 -2.431 RESID 44 (S): CB 59.878 59.878 62.600 -2.722 RESID 44 (S): H 8.728 8.728 8.634 0.094 RESID 45 (K): N 121.258 121.258 121.323 -0.065 RESID 45 (K): HA 4.079 4.079 4.009 0.070 RESID 45 (K): CA 56.190 56.190 58.727 -2.538 RESID 45 (K): CB 30.477 30.477 31.290 -0.813 RESID 45 (K): H 7.329 7.329 8.108 -0.779 RESID 46 (I): N 121.022 121.022 121.582 -0.560 RESID 46 (I): HA 3.363 3.363 3.723 -0.360 RESID 46 (I): CA 63.257 63.257 64.974 -1.717 RESID 46 (I): CB 36.892 36.892 37.604 -0.712 RESID 46 (I): H 7.360 7.360 7.930 -0.570 RESID 47 (I): N 118.543 118.543 119.373 -0.830 RESID 47 (I): HA 3.739 3.739 3.615 0.124 RESID 47 (I): CA 58.657 58.657 64.179 -5.522 RESID 47 (I): CB 32.128 32.128 36.500 -4.372 RESID 47 (I): H 9.378 9.378 8.175 1.203 RESID 48 (S): N 113.001 113.001 115.564 -2.563 RESID 48 (S): HA 4.016 4.016 4.127 -0.111 RESID 48 (S): CA 59.574 59.574 62.075 -2.501 RESID 48 (S): CB 60.341 60.341 63.222 -2.881 RESID 48 (S): H 7.382 7.382 8.640 -1.258 RESID 49 (L): N 120.059 120.059 123.206 -3.147 RESID 49 (L): HA 4.170 4.170 4.154 0.016 RESID 49 (L): CA 55.666 55.666 58.477 -2.811 RESID 49 (L): CB 39.750 39.750 42.074 -2.324 RESID 49 (L): H 7.477 7.477 8.278 -0.801 RESID 50 (I): N 115.429 115.429 117.536 -2.107 RESID 50 (I): HA 4.093 4.093 3.557 0.536 RESID 50 (I): CA 62.804 62.804 65.072 -2.268 RESID 50 (I): H 8.081 8.081 7.936 0.145 RESID 51 (I): N 125.106 125.106 122.261 2.845 RESID 51 (I): HA 3.455 3.455 3.572 -0.117 RESID 51 (I): CA 64.148 64.148 66.169 -2.021 RESID 51 (I): CB 35.719 35.719 37.662 -1.943 RESID 51 (I): H 8.194 8.194 8.122 0.072 RESID 52 (D): N 119.519 119.519 119.225 0.294 RESID 52 (D): HA 4.244 4.244 4.289 -0.045 RESID 52 (D): CA 54.984 54.984 58.170 -3.186 RESID 52 (D): CB 37.865 37.865 40.934 -3.069 RESID 52 (D): H 7.850 7.850 8.269 -0.419 RESID 53 (Y): N 118.402 118.402 120.030 -1.628 RESID 53 (Y): HA 3.892 3.892 3.995 -0.103 RESID 53 (Y): CA 59.745 59.745 61.404 -1.659 RESID 53 (Y): CB 35.864 35.864 38.526 -2.662 RESID 53 (Y): H 8.260 8.260 8.662 -0.402 RESID 54 (S): N 111.626 111.626 116.770 -5.144 RESID 54 (S): HA 4.058 4.058 4.100 -0.042 RESID 54 (S): CA 58.733 58.733 61.114 -2.381 RESID 54 (S): CB 62.430 62.430 63.802 -1.372 RESID 54 (S): H 7.316 7.316 8.016 -0.700 RESID 55 (R): N 114.937 114.937 120.622 -5.685 RESID 55 (R): HA 4.172 4.172 3.459 0.713 RESID 55 (R): CA 56.273 56.273 57.715 -1.442 RESID 55 (R): CB 28.250 28.250 29.536 -1.286 RESID 55 (R): H 7.901 7.901 7.510 0.391 RESID 56 (L): N 116.307 116.307 118.554 -2.247 RESID 56 (L): HA 4.203 4.203 3.969 0.234 RESID 56 (L): CA 52.800 52.800 56.511 -3.711 RESID 56 (L): CB 40.868 40.868 42.006 -1.138 RESID 56 (L): H 7.802 7.802 7.754 0.048 RESID 57 (C): N 119.062 119.062 117.413 1.649 RESID 57 (C): HA 4.240 4.240 4.195 0.045 RESID 57 (C): CA 53.750 53.750 58.286 -4.536 RESID 57 (C): CB 22.076 22.076 26.658 -4.582 RESID 57 (C): H 7.717 7.717 7.388 0.329 RESID 58 (P): HA 4.345 4.345 4.491 -0.146 RESID 58 (P): CA 60.482 60.482 63.011 -2.529 RESID 58 (P): CB 30.160 30.160 32.584 -2.424 RESID 59 (D): N 123.671 123.671 118.748 4.923 RESID 59 (D): HA 3.917 3.917 4.148 -0.231 RESID 59 (D): CA 55.814 55.814 58.608 -2.794 RESID 59 (D): CB 36.924 36.924 40.531 -3.607 RESID 59 (D): H 8.696 8.696 8.628 0.068 RESID 60 (S): N 110.600 110.600 113.449 -2.849 RESID 60 (S): HA 4.103 4.103 4.010 0.093 RESID 60 (S): CA 57.379 57.379 61.281 -3.902 RESID 60 (S): CB 61.562 61.562 62.758 -1.196 RESID 60 (S): H 8.119 8.119 8.454 -0.335 RESID 61 (H): N 122.391 122.391 118.910 3.481 RESID 61 (H): HA 4.633 4.633 4.139 0.494 RESID 61 (H): CA 54.714 54.714 59.361 -4.647 RESID 61 (H): CB 29.942 29.942 29.428 0.514 RESID 61 (H): H 8.123 8.123 8.473 -0.350 RESID 62 (K): N 121.665 121.665 119.331 2.334 RESID 62 (K): HA 3.695 3.695 3.367 0.328 RESID 62 (K): CA 55.760 55.760 58.785 -3.025 RESID 62 (K): CB 30.296 30.296 31.599 -1.303 RESID 62 (K): H 7.512 7.512 6.917 0.595 RESID 63 (L): N 117.792 117.792 119.578 -1.786 RESID 63 (L): HA 3.458 3.458 3.687 -0.229 RESID 63 (L): CA 56.625 56.625 57.181 -0.556 RESID 63 (L): CB 38.049 38.049 41.080 -3.031 RESID 63 (L): H 8.136 8.136 7.142 0.994 RESID 64 (G): N 105.340 105.340 105.460 -0.120 RESID 64 (G): CA 45.547 45.547 47.640 -2.093 RESID 64 (G): H 8.616 8.616 8.467 0.149 RESID 65 (S): N 117.745 117.745 118.449 -0.704 RESID 65 (S): HA 4.265 4.265 4.104 0.161 RESID 65 (S): CA 58.998 58.998 61.414 -2.416 RESID 65 (S): CB 67.350 67.350 62.676 4.674 RESID 65 (S): H 7.894 7.894 7.777 0.117 RESID 66 (L): N 124.161 124.161 122.280 1.881 RESID 66 (L): HA 4.301 4.301 3.966 0.335 RESID 66 (L): CA 54.055 54.055 58.031 -3.976 RESID 66 (L): CB 38.107 38.107 41.498 -3.391 RESID 66 (L): H 7.407 7.407 7.555 -0.148 RESID 67 (Y): N 121.466 121.466 117.408 4.058 RESID 67 (Y): HA 4.544 4.544 4.263 0.281 RESID 67 (Y): CA 53.439 53.439 60.412 -6.973 RESID 67 (Y): CB 34.181 34.181 37.310 -3.129 RESID 67 (Y): H 8.001 8.001 7.486 0.515 RESID 68 (I): N 121.357 121.357 120.675 0.682 RESID 68 (I): HA 3.235 3.235 3.667 -0.432 RESID 68 (I): CA 64.382 64.382 66.145 -1.763 RESID 68 (I): CB 36.080 36.080 38.009 -1.929 RESID 68 (I): H 7.811 7.811 7.765 0.046 RESID 69 (I): N 117.955 117.955 119.522 -1.567 RESID 69 (I): HA 3.349 3.349 3.544 -0.195 RESID 69 (I): CA 63.413 63.413 65.633 -2.220 RESID 69 (I): CB 35.919 35.919 37.476 -1.557 RESID 69 (I): H 6.886 6.886 8.547 -1.661 RESID 70 (D): N 118.932 118.932 120.405 -1.473 RESID 70 (D): HA 4.396 4.396 4.114 0.282 RESID 70 (D): CA 56.035 56.035 57.878 -1.843 RESID 70 (D): CB 41.589 41.589 41.062 0.527 RESID 70 (D): H 9.100 9.100 8.355 0.745 RESID 71 (S): N 110.354 110.354 116.374 -6.020 RESID 71 (S): HA 4.104 4.104 4.134 -0.030 RESID 71 (S): CA 58.746 58.746 62.581 -3.835 RESID 71 (S): CB 61.136 61.136 63.245 -2.109 RESID 71 (S): H 7.938 7.938 7.884 0.054 RESID 72 (I): N 117.565 117.565 121.300 -3.735 RESID 72 (I): HA 3.265 3.265 3.580 -0.315 RESID 72 (I): CA 63.649 63.649 65.043 -1.395 RESID 72 (I): CB 35.764 35.764 37.474 -1.710 RESID 72 (I): H 7.912 7.912 7.773 0.139 RESID 73 (G): N 107.350 107.350 107.358 -0.008 RESID 73 (G): CA 44.747 44.747 47.043 -2.296 RESID 73 (G): H 8.847 8.847 8.470 0.377 RESID 74 (R): N 118.068 118.068 123.079 -5.011 RESID 74 (R): HA 3.950 3.950 3.874 0.076 RESID 74 (R): CA 59.172 59.172 59.658 -0.486 RESID 74 (R): CB 27.672 27.672 30.146 -2.474 RESID 74 (R): H 8.705 8.705 8.256 0.449 RESID 75 (A): N 123.817 123.817 121.652 2.165 RESID 75 (A): HA 4.216 4.216 4.001 0.215 RESID 75 (A): CA 52.862 52.862 55.346 -2.484 RESID 75 (A): CB 15.401 15.401 18.498 -3.097 RESID 75 (A): H 7.673 7.673 7.904 -0.231 RESID 76 (Y): N 119.918 119.918 119.554 0.364 RESID 76 (Y): HA 4.537 4.537 4.237 0.300 RESID 76 (Y): CA 55.093 55.093 59.828 -4.735 RESID 76 (Y): CB 33.803 33.803 37.480 -3.677 RESID 76 (Y): H 8.659 8.659 8.568 0.091 RESID 77 (L): N 123.387 123.387 120.034 3.353 RESID 77 (L): HA 3.814 3.814 3.774 0.040 RESID 77 (L): CA 55.175 55.175 57.874 -2.699 RESID 77 (L): CB 39.874 39.874 40.751 -0.877 RESID 77 (L): H 8.756 8.756 8.572 0.184 RESID 78 (D): N 120.181 120.181 118.499 1.682 RESID 78 (D): HA 4.295 4.295 4.243 0.052 RESID 78 (D): CA 54.803 54.803 57.581 -2.778 RESID 78 (D): CB 37.823 37.823 40.685 -2.862 RESID 78 (D): H 7.891 7.891 8.065 -0.174 RESID 79 (E): N 120.503 120.503 118.477 2.026 RESID 79 (E): HA 4.018 4.018 4.018 -0.000 RESID 79 (E): CA 56.474 56.474 59.074 -2.600 RESID 79 (E): CB 27.204 27.204 29.284 -2.080 RESID 79 (E): H 7.502 7.502 8.315 -0.813 RESID 80 (T): N 111.013 111.013 115.574 -4.561 RESID 80 (T): HA 4.151 4.151 3.966 0.185 RESID 80 (T): CA 61.984 61.984 65.271 -3.287 RESID 80 (T): CB 67.420 67.420 68.537 -1.117 RESID 80 (T): H 7.883 7.883 8.012 -0.129 RESID 81 (R): N 120.172 120.172 121.612 -1.440 RESID 81 (R): HA 4.079 4.079 4.208 -0.129 RESID 81 (R): CA 55.137 55.137 58.811 -3.674 RESID 81 (R): H 7.471 7.471 8.448 -0.977 RESID 82 (S): N 113.571 113.571 112.752 0.819 RESID 82 (S): HA 4.329 4.329 4.254 0.075 RESID 82 (S): CA 56.193 56.193 60.644 -4.451 RESID 82 (S): CB 72.312 72.312 63.403 8.909 RESID 82 (S): H 7.744 7.744 7.909 -0.165 RESID 83 (N): N 119.990 119.990 116.819 3.171 RESID 83 (N): HA 4.742 4.742 4.842 -0.100 RESID 83 (N): CA 50.163 50.163 53.460 -3.297 RESID 83 (N): H 7.792 7.792 7.751 0.041 RESID 84 (S): N 116.799 116.799 114.274 2.525 RESID 84 (S): HA 4.291 4.291 4.514 -0.223 RESID 84 (S): CA 56.325 56.325 58.209 -1.884 RESID 84 (S): H 8.352 8.352 8.152 0.200 RESID 85 (N): N 120.087 120.087 124.667 -4.580 RESID 85 (N): HA 4.667 4.667 4.984 -0.317 RESID 85 (N): CA 50.808 50.808 52.177 -1.369 RESID 85 (N): H 8.362 8.362 8.470 -0.108 RESID 86 (S): N 116.068 116.068 119.956 -3.888 RESID 86 (S): HA 4.362 4.362 4.694 -0.332 RESID 86 (S): CA 55.853 55.853 57.967 -2.114 RESID 86 (S): H 8.102 8.102 8.125 -0.023 RESID 87 (S): N 117.615 117.615 118.912 -1.297 RESID 87 (S): HA 4.302 4.302 4.827 -0.525 RESID 87 (S): CA 55.608 55.608 58.591 -2.983 RESID 87 (S): H 8.269 8.269 8.602 -0.333 RESID 88 (S): N 122.455 122.455 118.804 3.651 RESID 88 (S): CA 53.710 53.710 59.160 -5.450 RESID 88 (S): H 8.377 8.377 8.609 -0.232 RESID 89 (N): N 115.430 115.430 118.432 -3.002 RESID 89 (N): CA 58.900 58.900 52.971 5.929 RESID 89 (N): H 8.141 8.141 7.874 0.267 RESID 90 (K): N 128.071 128.071 118.991 9.080 RESID 90 (K): CA 55.381 55.381 56.081 -0.700 RESID 90 (K): H 7.961 7.961 8.457 -0.496 RESID 91 (P): HA 3.405 3.405 4.356 -0.951 RESID 91 (P): CA 60.621 60.621 62.698 -2.077 RESID 91 (P): CB 28.693 28.693 32.618 -3.925 RESID 92 (G): N 112.403 112.403 105.132 7.271 RESID 92 (G): CA 43.305 43.305 46.350 -3.045 RESID 92 (G): H 10.139 10.139 8.567 1.572 RESID 93 (T): N 106.254 106.254 111.378 -5.124 RESID 93 (T): HA 4.527 4.527 5.108 -0.581 RESID 93 (T): CA 56.663 56.663 59.977 -3.314 RESID 93 (T): CB 70.927 70.927 70.685 0.242 RESID 93 (T): H 7.180 7.180 7.319 -0.139 RESID 94 (C): N 121.465 121.465 119.766 1.699 RESID 94 (C): HA 3.450 3.450 3.867 -0.417 RESID 94 (C): CA 60.867 60.867 63.851 -2.984 RESID 94 (C): CB 25.246 25.246 27.120 -1.874 RESID 94 (C): H 8.777 8.777 8.540 0.237 RESID 95 (A): N 119.619 119.619 123.426 -3.807 RESID 95 (A): HA 3.842 3.842 3.805 0.037 RESID 95 (A): CA 52.745 52.745 55.530 -2.785 RESID 95 (A): CB 15.704 15.704 17.856 -2.152 RESID 95 (A): H 8.392 8.392 8.323 0.069 RESID 96 (H): N 118.081 118.081 119.125 -1.044 RESID 96 (H): HA 4.206 4.206 4.253 -0.047 RESID 96 (H): CA 57.691 57.691 59.635 -1.944 RESID 96 (H): CB 27.084 27.084 29.483 -2.400 RESID 96 (H): H 7.631 7.631 8.579 -0.948 RESID 97 (A): N 123.652 123.652 122.940 0.712 RESID 97 (A): HA 3.941 3.941 4.244 -0.303 RESID 97 (A): CA 53.158 53.158 55.354 -2.196 RESID 97 (A): CB 17.664 17.664 18.555 -0.891 RESID 97 (A): H 7.347 7.347 7.912 -0.565 RESID 98 (I): N 115.278 115.278 118.843 -3.565 RESID 98 (I): HA 3.524 3.524 3.544 -0.020 RESID 98 (I): CA 62.983 62.983 66.239 -3.256 RESID 98 (I): CB 35.667 35.667 37.488 -1.821 RESID 98 (I): H 7.916 7.916 8.687 -0.771 RESID 99 (N): N 120.684 120.684 118.126 2.558 RESID 99 (N): HA 4.404 4.404 4.491 -0.087 RESID 99 (N): CA 54.139 54.139 56.703 -2.564 RESID 99 (N): CB 36.245 36.245 38.338 -2.093 RESID 99 (N): H 7.978 7.978 7.974 0.004 RESID 100 (T): N 117.791 117.791 116.975 0.816 RESID 100 (T): HA 3.630 3.630 3.964 -0.334 RESID 100 (T): CA 63.899 63.899 66.213 -2.314 RESID 100 (T): CB 66.038 66.038 68.738 -2.700 RESID 100 (T): H 8.295 8.295 8.184 0.111 RESID 101 (L): HA 3.718 3.718 3.946 -0.228 RESID 101 (L): CA 54.425 54.425 58.127 -3.702 RESID 101 (L): CB 41.188 41.188 41.738 -0.550 RESID 101 (L): H 7.825 7.825 8.576 -0.751 RESID 102 (G): N 105.767 105.767 103.805 1.962 RESID 102 (G): CA 45.341 45.341 46.623 -1.282 RESID 102 (G): H 8.591 8.591 8.421 0.170 RESID 103 (E): N 116.366 116.366 120.144 -3.778 RESID 103 (E): HA 4.067 4.067 4.259 -0.192 RESID 103 (E): CA 55.446 55.446 57.989 -2.543 RESID 103 (E): CB 27.377 27.377 30.108 -2.731 RESID 103 (E): H 7.471 7.471 7.898 -0.427 RESID 104 (V): N 108.377 108.377 113.550 -5.173 RESID 104 (V): HA 4.756 4.756 4.317 0.439 RESID 104 (V): CA 57.855 57.855 63.318 -5.463 RESID 104 (V): CB 30.878 30.878 33.576 -2.698 RESID 104 (V): H 7.016 7.016 7.826 -0.810 RESID 105 (I): N 123.784 123.784 122.551 1.233 RESID 105 (I): HA 3.754 3.754 3.586 0.168 RESID 105 (I): CA 58.400 58.400 64.742 -6.341 RESID 105 (I): CB 35.411 35.411 37.754 -2.343 RESID 105 (I): H 7.197 7.197 8.749 -1.552 RESID 106 (Q): N 121.117 121.117 118.371 2.746 RESID 106 (Q): HA 3.655 3.655 3.795 -0.140 RESID 106 (Q): CA 58.334 58.334 59.142 -0.808 RESID 106 (Q): CB 26.892 26.892 27.280 -0.388 RESID 106 (Q): H 8.549 8.549 8.596 -0.047 RESID 107 (E): N 122.716 122.716 121.389 1.327 RESID 107 (E): HA 3.837 3.837 4.087 -0.250 RESID 107 (E): CA 56.588 56.588 58.637 -2.049 RESID 107 (E): CB 26.534 26.534 28.984 -2.450 RESID 107 (E): H 7.762 7.762 7.906 -0.144 RESID 108 (L): N 116.615 116.615 121.418 -4.803 RESID 108 (L): HA 3.979 3.979 4.076 -0.097 RESID 108 (L): CA 54.794 54.794 57.790 -2.996 RESID 108 (L): CB 38.497 38.497 41.622 -3.125 RESID 108 (L): H 8.016 8.016 7.378 0.638 RESID 109 (L): N 118.708 118.708 119.133 -0.425 RESID 109 (L): HA 3.840 3.840 3.793 0.047 RESID 109 (L): CA 55.726 55.726 58.821 -3.095 RESID 109 (L): CB 41.322 41.322 41.674 -0.352 RESID 109 (L): H 8.801 8.801 8.530 0.271 RESID 110 (S): N 114.083 114.083 114.516 -0.433 RESID 110 (S): HA 3.848 3.848 4.048 -0.200 RESID 110 (S): CA 60.127 60.127 61.806 -1.679 RESID 110 (S): CB 60.300 60.300 62.644 -2.344 RESID 110 (S): H 8.161 8.161 8.365 -0.204 RESID 111 (D): N 120.151 120.151 122.685 -2.534 RESID 111 (D): HA 4.342 4.342 4.260 0.082 RESID 111 (D): CA 54.767 54.767 56.886 -2.119 RESID 111 (D): CB 39.744 39.744 40.397 -0.653 RESID 111 (D): H 7.614 7.614 7.946 -0.332 RESID 112 (A): N 116.927 116.927 122.756 -5.829 RESID 112 (A): HA 3.589 3.589 3.817 -0.228 RESID 112 (A): CA 52.723 52.723 55.314 -2.591 RESID 112 (A): CB 17.647 17.647 18.406 -0.759 RESID 112 (A): H 7.662 7.662 7.980 -0.318 RESID 113 (I): N 119.039 119.039 119.197 -0.158 RESID 113 (I): HA 3.227 3.227 3.681 -0.454 RESID 113 (I): CA 63.680 63.680 64.794 -1.114 RESID 113 (I): CB 36.159 36.159 37.293 -1.134 RESID 113 (I): H 8.681 8.681 8.415 0.266 RESID 114 (A): N 120.055 120.055 124.038 -3.983 RESID 114 (A): HA 3.907 3.907 3.960 -0.053 RESID 114 (A): CA 52.588 52.588 54.876 -2.288 RESID 114 (A): CB 16.131 16.131 18.142 -2.011 RESID 114 (A): H 7.716 7.716 8.201 -0.485 RESID 115 (K): N 113.845 113.845 118.108 -4.263 RESID 115 (K): HA 4.083 4.083 4.053 0.030 RESID 115 (K): CA 53.955 53.955 57.660 -3.705 RESID 115 (K): CB 31.633 31.633 32.368 -0.735 RESID 115 (K): H 7.248 7.248 8.259 -1.011 RESID 116 (S): N 115.794 115.794 113.641 2.153 RESID 116 (S): HA 4.503 4.503 4.229 0.274 RESID 116 (S): CA 57.848 57.848 59.467 -1.619 RESID 116 (S): CB 63.380 63.380 63.602 -0.222 RESID 116 (S): H 7.124 7.124 8.079 -0.955 RESID 117 (N): N 119.747 119.747 120.514 -0.767 RESID 117 (N): HA 4.522 4.522 4.696 -0.174 RESID 117 (N): CA 49.342 49.342 51.587 -2.245 RESID 117 (N): CB 35.282 35.282 39.640 -4.358 RESID 117 (N): H 8.457 8.457 8.309 0.148 RESID 118 (Q): N 117.591 117.591 120.708 -3.117 RESID 118 (Q): HA 3.777 3.777 3.868 -0.091 RESID 118 (Q): CA 57.184 57.184 60.178 -2.994 RESID 118 (Q): CB 31.541 31.541 28.550 2.991 RESID 118 (Q): H 8.418 8.418 8.648 -0.230 RESID 119 (D): N 119.281 119.281 117.713 1.568 RESID 119 (D): HA 4.290 4.290 4.635 -0.345 RESID 119 (D): CA 54.593 54.593 58.421 -3.828 RESID 119 (D): CB 38.903 38.903 40.390 -1.487 RESID 119 (D): H 7.973 7.973 8.649 -0.676 RESID 120 (H): N 118.871 118.871 117.988 0.883 RESID 120 (H): HA 4.340 4.340 4.039 0.301 RESID 120 (H): CA 55.758 55.758 58.636 -2.878 RESID 120 (H): CB 27.728 27.728 29.573 -1.845 RESID 120 (H): H 8.702 8.702 8.303 0.399 RESID 121 (K): N 120.739 120.739 118.893 1.846 RESID 121 (K): HA 3.768 3.768 3.937 -0.169 RESID 121 (K): CA 59.685 59.685 59.334 0.351 RESID 121 (K): CB 30.924 30.924 31.619 -0.695 RESID 121 (K): H 8.990 8.990 8.872 0.118 RESID 122 (E): N 117.889 117.889 119.660 -1.771 RESID 122 (E): HA 4.062 4.062 4.061 0.001 RESID 122 (E): CA 56.105 56.105 59.520 -3.416 RESID 122 (E): CB 26.691 26.691 29.202 -2.511 RESID 122 (E): H 7.615 7.615 8.143 -0.528 RESID 123 (K): N 119.139 119.139 119.070 0.069 RESID 123 (K): HA 3.959 3.959 4.131 -0.172 RESID 123 (K): CA 56.602 56.602 58.801 -2.200 RESID 123 (K): CB 30.223 30.223 32.041 -1.818 RESID 123 (K): H 7.550 7.550 7.690 -0.140 RESID 124 (I): N 123.103 123.103 119.934 3.169 RESID 124 (I): HA 3.226 3.226 3.445 -0.219 RESID 124 (I): CA 63.684 63.684 65.649 -1.965 RESID 124 (I): CB 34.743 34.743 37.490 -2.747 RESID 124 (I): H 8.356 8.356 7.775 0.581 RESID 125 (R): N 122.162 122.162 119.837 2.325 RESID 125 (R): HA 3.106 3.106 3.828 -0.722 RESID 125 (R): CA 58.024 58.024 59.439 -1.415 RESID 125 (R): CB 31.971 31.971 30.030 1.941 RESID 125 (R): H 7.988 7.988 7.940 0.048 RESID 126 (M): N 115.215 115.215 118.872 -3.657 RESID 126 (M): HA 3.973 3.973 4.118 -0.145 RESID 126 (M): CA 55.896 55.896 58.944 -3.047 RESID 126 (M): CB 29.856 29.856 32.421 -2.565 RESID 126 (M): H 7.455 7.455 7.816 -0.361 RESID 127 (L): N 122.351 122.351 120.508 1.843 RESID 127 (L): HA 3.552 3.552 3.846 -0.294 RESID 127 (L): CA 54.788 54.788 57.980 -3.192 RESID 127 (L): CB 39.278 39.278 41.390 -2.112 RESID 127 (L): H 7.479 7.479 7.807 -0.328 RESID 128 (L): HA 3.883 3.883 3.357 0.526 RESID 128 (L): CA 55.347 55.347 58.376 -3.029 RESID 128 (L): CB 38.809 38.809 41.325 -2.516 RESID 128 (L): H 7.841 7.841 7.890 -0.049 RESID 129 (D): N 116.915 116.915 119.824 -2.909 RESID 129 (D): HA 4.387 4.387 4.298 0.089 RESID 129 (D): CA 52.599 52.599 57.838 -5.239 RESID 129 (D): CB 37.866 37.866 40.922 -3.056 RESID 129 (D): H 7.034 7.034 7.695 -0.661 RESID 130 (I): N 124.155 124.155 120.141 4.014 RESID 130 (I): HA 3.643 3.643 3.717 -0.074 RESID 130 (I): CA 63.376 63.376 65.241 -1.865 RESID 130 (I): CB 34.784 34.784 37.853 -3.069 RESID 130 (I): H 7.671 7.671 7.795 -0.124 RESID 131 (W): N 125.421 125.421 120.384 5.037 RESID 131 (W): H 8.831 8.831 8.157 0.674 RESID 142 (L): HA 7.439 7.439 4.193 3.246 RESID 143 (N): HA 4.483 4.483 4.087 0.396 RESID 143 (N): CA 51.737 51.737 56.856 -5.119 RESID 144 (A): N 121.013 121.013 121.836 -0.823 RESID 144 (A): HA 4.104 4.104 3.856 0.248 RESID 144 (A): CA 52.678 52.678 54.676 -1.998 RESID 144 (A): CB 15.376 15.376 18.319 -2.943 RESID 144 (A): H 8.212 8.212 8.084 0.128 RESID 145 (I): N 117.646 117.646 115.196 2.450 RESID 145 (I): HA 3.828 3.828 3.154 0.674 RESID 145 (I): CA 58.344 58.344 62.563 -4.219 RESID 145 (I): CB 37.142 37.142 36.346 0.796 RESID 145 (I): H 7.183 7.183 7.557 -0.374 RESID 146 (R): N 121.150 121.150 120.944 0.206 RESID 146 (R): HA 3.902 3.902 3.769 0.133 RESID 146 (R): CA 58.465 58.465 58.700 -0.235 RESID 146 (R): CB 27.783 27.783 29.966 -2.183 RESID 146 (R): H 8.477 8.477 8.076 0.401 RESID 147 (S): N 111.836 111.836 114.792 -2.956 RESID 147 (S): HA 4.162 4.162 4.316 -0.153 RESID 147 (S): CA 58.642 58.642 58.450 0.192 RESID 147 (S): CB 60.972 60.972 62.998 -2.026 RESID 147 (S): H 8.187 8.187 7.477 0.710 RESID 148 (K): N 118.675 118.675 128.370 -9.695 RESID 148 (K): HA 4.138 4.138 3.941 0.197 RESID 148 (K): CA 56.017 56.017 59.309 -3.292 RESID 148 (K): CB 31.780 31.780 31.921 -0.141 RESID 148 (K): H 7.837 7.837 8.634 -0.797 RESID 149 (C): N 113.256 113.256 117.770 -4.514 RESID 149 (C): HA 4.592 4.592 4.190 0.402 RESID 149 (C): CA 52.012 52.012 62.315 -10.303 RESID 149 (C): H 8.267 8.267 8.003 0.264 RESID 150 (F): N 116.623 116.623 121.100 -4.477 RESID 150 (F): HA 4.944 4.944 3.985 0.959 RESID 150 (F): CA 54.409 54.409 62.040 -7.631 RESID 150 (F): CB 37.053 37.053 37.540 -0.487 RESID 150 (F): H 7.373 7.373 8.919 -1.546 RESID 151 (A): N 122.583 122.583 120.738 1.845 RESID 151 (A): HA 4.179 4.179 3.802 0.377 RESID 151 (A): CA 50.641 50.641 55.041 -4.400 RESID 151 (A): CB 15.939 15.939 18.378 -2.439 RESID 151 (A): H 7.710 7.710 8.605 -0.895 RESID 152 (M): N 118.250 118.250 116.906 1.344 RESID 152 (M): HA 4.262 4.262 4.003 0.259 RESID 152 (M): CA 53.482 53.482 59.400 -5.918 RESID 152 (M): CB 30.488 30.488 32.583 -2.095 RESID 152 (M): H 8.086 8.086 7.918 0.168 RESID 153 (D): N 121.780 121.780 118.929 2.851 RESID 153 (D): HA 4.478 4.478 4.494 -0.016 RESID 153 (D): CA 51.626 51.626 56.642 -5.016 RESID 153 (D): CB 38.460 38.460 41.700 -3.240 RESID 153 (D): H 8.299 8.299 7.916 0.383 RESID 154 (L): N 122.337 122.337 119.302 3.035 RESID 154 (L): HA 4.108 4.108 3.884 0.224 RESID 154 (L): CA 52.853 52.853 57.639 -4.786 RESID 154 (L): CB 39.716 39.716 42.098 -2.382 RESID 154 (L): H 8.072 8.072 8.137 -0.065 RESID 155 (E): N 119.995 119.995 114.536 5.459 RESID 155 (E): HA 3.995 3.995 3.547 0.448 RESID 155 (E): CA 54.299 54.299 55.207 -0.908 RESID 155 (E): CB 27.634 27.634 28.225 -0.591 RESID 155 (E): H 8.151 8.151 7.502 0.649 RESID 156 (H): N 118.980 118.980 119.164 -0.184 RESID 156 (H): HA 4.220 4.220 4.114 0.106 RESID 156 (H): CA 53.443 53.443 57.654 -4.211 RESID 156 (H): H 8.007 8.007 7.835 0.172 RESID 157 (H): N 121.956 121.956 117.345 4.611 RESID 157 (H): HA 4.411 4.411 4.496 -0.085 RESID 157 (H): CA 53.252 53.252 55.187 -1.935 RESID 157 (H): H 8.580 8.580 7.619 0.961 RESID 158 (H): N 125.474 125.474 115.723 9.751 RESID 158 (H): CA 54.628 54.628 57.053 -2.425 RESID 158 (H): H 7.906 7.906 8.412 -0.506 N HA C CA CB H RESID 5 (D): 0.638 0.043 ----- -2.242 -2.018 -0.295 RESID 6 (D): 2.416 -0.484 ----- -0.058 -3.664 0.579 RESID 7 (F): 2.333 -0.178 ----- -2.060 -2.901 -0.461 RESID 8 (Q): -3.045 -0.058 ----- -3.790 -3.232 -0.195 RESID 9 (N): 0.049 0.020 ----- -2.604 -2.092 0.003 RESID 10 (F): 3.913 -0.298 ----- -2.276 -3.251 0.045 RESID 11 (V): -0.391 -0.268 ----- -2.362 -0.926 -0.359 RESID 12 (A): -1.591 0.085 ----- -3.131 -2.277 -0.333 RESID 13 (T): 0.189 -0.083 ----- -2.623 -3.427 -0.006 RESID 14 (L): 4.575 -0.038 ----- -2.626 -2.345 0.522 RESID 15 (E): -2.029 -0.048 ----- -3.370 -2.139 0.097 RESID 16 (S): -0.042 -0.011 ----- -2.429 -2.604 -0.436 RESID 17 (F): 2.161 -0.337 ----- -0.823 -1.940 0.051 RESID 18 (K): -1.677 -0.169 ----- -2.374 -2.307 -0.053 RESID 19 (D): -3.221 0.048 ----- -3.714 -2.764 -0.410 RESID 20 (L): 0.197 0.110 ----- -4.178 ----- -0.370 RESID 21 (K): 5.556 -0.391 ----- 1.556 1.492 0.630 RESID 22 (S): -4.378 0.145 ----- -3.681 -0.074 0.626 RESID 23 (G): -1.894 ----- ----- -0.976 ----- -1.998 RESID 24 (I): -0.444 -0.047 ----- -2.305 2.273 -0.431 RESID 25 (S): -0.212 0.424 ----- -5.557 -2.341 -2.677 RESID 26 (G): 6.693 ----- ----- -1.720 ----- -0.443 RESID 27 (S): 3.539 0.320 ----- -2.725 -0.701 1.632 RESID 28 (R): 3.160 0.157 ----- -1.796 -0.586 0.784 RESID 29 (I): 0.657 -0.202 ----- -0.652 -1.884 0.889 RESID 30 (K): 3.879 0.136 ----- -3.005 -2.995 0.161 RESID 31 (K): 1.129 0.019 ----- -2.063 -1.833 -0.257 RESID 32 (L): -1.203 -0.043 ----- -3.249 -1.511 0.083 RESID 33 (T): 0.997 -0.346 ----- -2.588 -2.023 -0.591 RESID 34 (T): 0.781 -0.226 ----- -1.899 -2.022 0.523 RESID 35 (Y): -2.346 0.081 ----- -1.733 -2.146 -0.586 RESID 36 (A): -0.557 -0.071 ----- -1.828 -3.661 0.074 RESID 37 (L): 2.191 0.089 ----- -3.041 -0.529 0.119 RESID 38 (D): 1.151 0.134 ----- -4.380 -2.491 -0.415 RESID 39 (H): 0.009 -0.031 ----- -2.390 -4.822 -0.629 RESID 40 (I): -3.605 -0.554 ----- 2.037 -0.650 -0.979 RESID 41 (D): -4.037 -0.382 ----- -0.039 -4.162 -0.173 RESID 42 (I): 0.694 0.322 ----- -1.603 -2.884 0.383 RESID 43 (E): -1.854 -0.079 ----- -2.850 -4.689 0.193 RESID 44 (S): -1.925 -0.146 ----- -2.431 -2.722 0.094 RESID 45 (K): -0.065 0.070 ----- -2.538 -0.813 -0.779 RESID 46 (I): -0.560 -0.360 ----- -1.717 -0.712 -0.570 RESID 47 (I): -0.830 0.124 ----- -5.522 -4.372 1.203 RESID 48 (S): -2.563 -0.111 ----- -2.501 -2.881 -1.258 RESID 49 (L): -3.147 0.016 ----- -2.811 -2.324 -0.801 RESID 50 (I): -2.107 0.536 ----- -2.268 ----- 0.145 RESID 51 (I): 2.845 -0.117 ----- -2.021 -1.943 0.072 RESID 52 (D): 0.294 -0.045 ----- -3.186 -3.069 -0.419 RESID 53 (Y): -1.628 -0.103 ----- -1.659 -2.662 -0.402 RESID 54 (S): -5.144 -0.042 ----- -2.381 -1.372 -0.700 RESID 55 (R): -5.685 0.713 ----- -1.442 -1.286 0.391 RESID 56 (L): -2.247 0.234 ----- -3.711 -1.138 0.048 RESID 57 (C): 1.649 0.045 ----- -4.536 -4.582 0.329 RESID 58 (P): ----- -0.146 ----- -2.529 -2.424 ----- RESID 59 (D): 4.923 -0.231 ----- -2.794 -3.607 0.068 RESID 60 (S): -2.849 0.093 ----- -3.902 -1.196 -0.335 RESID 61 (H): 3.481 0.494 ----- -4.647 0.514 -0.350 RESID 62 (K): 2.334 0.328 ----- -3.025 -1.303 0.595 RESID 63 (L): -1.786 -0.229 ----- -0.556 -3.031 0.994 RESID 64 (G): -0.120 ----- ----- -2.093 ----- 0.149 RESID 65 (S): -0.704 0.161 ----- -2.416 4.674 0.117 RESID 66 (L): 1.881 0.335 ----- -3.976 -3.391 -0.148 RESID 67 (Y): 4.058 0.281 ----- -6.973 -3.129 0.515 RESID 68 (I): 0.682 -0.432 ----- -1.763 -1.929 0.046 RESID 69 (I): -1.567 -0.195 ----- -2.220 -1.557 -1.661 RESID 70 (D): -1.473 0.282 ----- -1.843 0.527 0.745 RESID 71 (S): -6.020 -0.030 ----- -3.835 -2.109 0.054 RESID 72 (I): -3.735 -0.315 ----- -1.395 -1.710 0.139 RESID 73 (G): -0.008 ----- ----- -2.296 ----- 0.377 RESID 74 (R): -5.011 0.076 ----- -0.486 -2.474 0.449 RESID 75 (A): 2.165 0.215 ----- -2.484 -3.097 -0.231 RESID 76 (Y): 0.364 0.300 ----- -4.735 -3.677 0.091 RESID 77 (L): 3.353 0.040 ----- -2.699 -0.877 0.184 RESID 78 (D): 1.682 0.052 ----- -2.778 -2.862 -0.174 RESID 79 (E): 2.026 -0.000 ----- -2.600 -2.080 -0.813 RESID 80 (T): -4.561 0.185 ----- -3.287 -1.117 -0.129 RESID 81 (R): -1.440 -0.129 ----- -3.674 ----- -0.977 RESID 82 (S): 0.819 0.075 ----- -4.451 8.909 -0.165 RESID 83 (N): 3.171 -0.100 ----- -3.297 ----- 0.041 RESID 84 (S): 2.525 -0.223 ----- -1.884 ----- 0.200 RESID 85 (N): -4.580 -0.317 ----- -1.369 ----- -0.108 RESID 86 (S): -3.888 -0.332 ----- -2.114 ----- -0.023 RESID 87 (S): -1.297 -0.525 ----- -2.983 ----- -0.333 RESID 88 (S): 3.651 ----- ----- -5.450 ----- -0.232 RESID 89 (N): -3.002 ----- ----- 5.929 ----- 0.267 RESID 90 (K): 9.080 ----- ----- -0.700 ----- -0.496 RESID 91 (P): ----- -0.951 ----- -2.077 -3.925 ----- RESID 92 (G): 7.271 ----- ----- -3.045 ----- 1.572 RESID 93 (T): -5.124 -0.581 ----- -3.314 0.242 -0.139 RESID 94 (C): 1.699 -0.417 ----- -2.984 -1.874 0.237 RESID 95 (A): -3.807 0.037 ----- -2.785 -2.152 0.069 RESID 96 (H): -1.044 -0.047 ----- -1.944 -2.400 -0.948 RESID 97 (A): 0.712 -0.303 ----- -2.196 -0.891 -0.565 RESID 98 (I): -3.565 -0.020 ----- -3.256 -1.821 -0.771 RESID 99 (N): 2.558 -0.087 ----- -2.564 -2.093 0.004 RESID 100 (T): 0.816 -0.334 ----- -2.314 -2.700 0.111 RESID 101 (L): ----- -0.228 ----- -3.702 -0.550 -0.751 RESID 102 (G): 1.962 ----- ----- -1.282 ----- 0.170 RESID 103 (E): -3.778 -0.192 ----- -2.543 -2.731 -0.427 RESID 104 (V): -5.173 0.439 ----- -5.463 -2.698 -0.810 RESID 105 (I): 1.233 0.168 ----- -6.341 -2.343 -1.552 RESID 106 (Q): 2.746 -0.140 ----- -0.808 -0.388 -0.047 RESID 107 (E): 1.327 -0.250 ----- -2.049 -2.450 -0.144 RESID 108 (L): -4.803 -0.097 ----- -2.996 -3.125 0.638 RESID 109 (L): -0.425 0.047 ----- -3.095 -0.352 0.271 RESID 110 (S): -0.433 -0.200 ----- -1.679 -2.344 -0.204 RESID 111 (D): -2.534 0.082 ----- -2.119 -0.653 -0.332 RESID 112 (A): -5.829 -0.228 ----- -2.591 -0.759 -0.318 RESID 113 (I): -0.158 -0.454 ----- -1.114 -1.134 0.266 RESID 114 (A): -3.983 -0.053 ----- -2.288 -2.011 -0.485 RESID 115 (K): -4.263 0.030 ----- -3.705 -0.735 -1.011 RESID 116 (S): 2.153 0.274 ----- -1.619 -0.222 -0.955 RESID 117 (N): -0.767 -0.174 ----- -2.245 -4.358 0.148 RESID 118 (Q): -3.117 -0.091 ----- -2.994 2.991 -0.230 RESID 119 (D): 1.568 -0.345 ----- -3.828 -1.487 -0.676 RESID 120 (H): 0.883 0.301 ----- -2.878 -1.845 0.399 RESID 121 (K): 1.846 -0.169 ----- 0.351 -0.695 0.118 RESID 122 (E): -1.771 0.001 ----- -3.416 -2.511 -0.528 RESID 123 (K): 0.069 -0.172 ----- -2.200 -1.818 -0.140 RESID 124 (I): 3.169 -0.219 ----- -1.965 -2.747 0.581 RESID 125 (R): 2.325 -0.722 ----- -1.415 1.941 0.048 RESID 126 (M): -3.657 -0.145 ----- -3.047 -2.565 -0.361 RESID 127 (L): 1.843 -0.294 ----- -3.192 -2.112 -0.328 RESID 128 (L): ----- 0.526 ----- -3.029 -2.516 -0.049 RESID 129 (D): -2.909 0.089 ----- -5.239 -3.056 -0.661 RESID 130 (I): 4.014 -0.074 ----- -1.865 -3.069 -0.124 RESID 131 (W): 5.037 ----- ----- ----- ----- 0.674 RESID 142 (L): ----- 3.246 ----- ----- ----- ----- RESID 143 (N): ----- 0.396 ----- -5.119 ----- ----- RESID 144 (A): -0.823 0.248 ----- -1.998 -2.943 0.128 RESID 145 (I): 2.450 0.674 ----- -4.219 0.796 -0.374 RESID 146 (R): 0.206 0.133 ----- -0.235 -2.183 0.401 RESID 147 (S): -2.956 -0.153 ----- 0.192 -2.026 0.710 RESID 148 (K): -9.695 0.197 ----- -3.292 -0.141 -0.797 RESID 149 (C): -4.514 0.402 ----- -10.303 ----- 0.264 RESID 150 (F): -4.477 0.959 ----- -7.631 -0.487 -1.546 RESID 151 (A): 1.845 0.377 ----- -4.400 -2.439 -0.895 RESID 152 (M): 1.344 0.259 ----- -5.918 -2.095 0.168 RESID 153 (D): 2.851 -0.016 ----- -5.016 -3.240 0.383 RESID 154 (L): 3.035 0.224 ----- -4.786 -2.382 -0.065 RESID 155 (E): 5.459 0.448 ----- -0.908 -0.591 0.649 RESID 156 (H): -0.184 0.106 ----- -4.211 ----- 0.172 RESID 157 (H): 4.611 -0.085 ----- -1.935 ----- 0.961 RESID 158 (H): 9.751 ----- ----- -2.425 ----- -0.506 DATA CS_STAT_INFO N RMS: 3.217 ppm Count: 138 Average Difference: 0.055 +/- 3.228 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 146 Average Difference: -0.011 +/- 0.407 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: 3.203 ppm Count: 143 Average Difference: 2.683 +/- 1.757 ppm DATA CS_STAT_INFO CB RMS: 2.530 ppm Count: 120 Average Difference: 1.789 +/- 1.797 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 140 Average Difference: 0.115 +/- 0.617 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (D): HA 4.315 4.315 4.435 -0.120 RESID 4 (D): CA 51.714 51.714 56.270 -4.556 RESID 5 (D): N 120.880 120.880 116.696 4.184 RESID 5 (D): HA 4.454 4.454 4.746 -0.292 RESID 5 (D): CA 52.575 52.575 53.096 -0.521 RESID 5 (D): CB 38.724 38.724 41.213 -2.489 RESID 5 (D): H 8.277 8.277 7.946 0.331 RESID 6 (D): N 120.876 120.876 121.225 -0.349 RESID 6 (D): HA 4.482 4.482 4.666 -0.184 RESID 6 (D): CA 52.962 52.962 52.645 0.317 RESID 6 (D): CB 38.558 38.558 42.748 -4.190 RESID 6 (D): H 8.497 8.497 7.560 0.937 RESID 7 (F): N 122.789 122.789 120.384 2.405 RESID 7 (F): HA 4.109 4.109 4.213 -0.104 RESID 7 (F): CA 58.870 58.870 61.462 -2.591 RESID 7 (F): CB 36.667 36.667 39.430 -2.763 RESID 7 (F): H 8.337 8.337 8.903 -0.566 RESID 8 (Q): N 116.255 116.255 119.442 -3.187 RESID 8 (Q): HA 3.749 3.749 3.786 -0.037 RESID 8 (Q): CA 55.726 55.726 59.585 -3.859 RESID 8 (Q): CB 24.788 24.788 28.022 -3.234 RESID 8 (Q): H 8.488 8.488 8.631 -0.143 RESID 9 (N): N 118.242 118.242 117.961 0.281 RESID 9 (N): HA 4.314 4.314 4.300 0.014 RESID 9 (N): CA 53.575 53.575 56.295 -2.720 RESID 9 (N): CB 36.253 36.253 38.301 -2.048 RESID 9 (N): H 7.801 7.801 7.729 0.072 RESID 10 (F): N 124.982 124.982 121.258 3.724 RESID 10 (F): HA 3.454 3.454 3.697 -0.243 RESID 10 (F): CA 58.994 58.994 61.087 -2.092 RESID 10 (F): CB 35.035 35.035 38.289 -3.254 RESID 10 (F): H 6.924 6.924 6.843 0.081 RESID 11 (V): N 118.513 118.513 118.682 -0.169 RESID 11 (V): HA 2.834 2.834 3.086 -0.252 RESID 11 (V): CA 64.231 64.231 66.459 -2.228 RESID 11 (V): CB 30.078 30.078 31.438 -1.360 RESID 11 (V): H 7.448 7.448 7.772 -0.324 RESID 12 (A): N 119.214 119.214 120.856 -1.642 RESID 12 (A): HA 3.884 3.884 3.805 0.079 RESID 12 (A): CA 52.426 52.426 55.565 -3.139 RESID 12 (A): CB 15.649 15.649 17.947 -2.297 RESID 12 (A): H 8.028 8.028 8.357 -0.329 RESID 13 (T): N 116.435 116.435 116.350 0.085 RESID 13 (T): HA 3.624 3.624 3.799 -0.175 RESID 13 (T): CA 64.041 64.041 66.398 -2.357 RESID 13 (T): CB 65.118 65.118 68.585 -3.467 RESID 13 (T): H 7.638 7.638 7.678 -0.040 RESID 14 (L): N 126.284 126.284 121.844 4.440 RESID 14 (L): HA 3.630 3.630 3.691 -0.061 RESID 14 (L): CA 55.487 55.487 57.931 -2.444 RESID 14 (L): CB 38.852 38.852 41.277 -2.425 RESID 14 (L): H 7.975 7.975 7.442 0.533 RESID 15 (E): N 116.145 116.145 118.517 -2.372 RESID 15 (E): HA 3.817 3.817 3.851 -0.034 RESID 15 (E): CA 56.394 56.394 59.935 -3.541 RESID 15 (E): CB 26.908 26.908 29.112 -2.204 RESID 15 (E): H 8.503 8.503 8.482 0.021 RESID 16 (S): N 114.452 114.452 113.818 0.634 RESID 16 (S): HA 4.196 4.196 4.168 0.028 RESID 16 (S): CA 58.515 58.515 60.863 -2.348 RESID 16 (S): CB 60.155 60.155 63.119 -2.964 RESID 16 (S): H 7.643 7.643 8.025 -0.382 RESID 17 (F): N 124.020 124.020 121.640 2.380 RESID 17 (F): HA 3.824 3.824 4.105 -0.281 RESID 17 (F): CA 59.335 59.335 60.942 -1.607 RESID 17 (F): CB 36.854 36.854 38.982 -2.128 RESID 17 (F): H 8.082 8.082 7.442 0.640 RESID 18 (K): N 116.570 116.570 117.965 -1.395 RESID 18 (K): HA 3.947 3.947 4.064 -0.117 RESID 18 (K): CA 56.855 56.855 59.100 -2.245 RESID 18 (K): CB 29.452 29.452 31.732 -2.280 RESID 18 (K): H 7.849 7.849 7.877 -0.028 RESID 19 (D): N 116.332 116.332 119.169 -2.837 RESID 19 (D): HA 4.539 4.539 4.467 0.072 RESID 19 (D): CA 52.157 52.157 56.072 -3.914 RESID 19 (D): CB 38.703 38.703 41.173 -2.470 RESID 19 (D): H 7.276 7.276 7.647 -0.371 RESID 20 (L): N 119.769 119.769 119.570 0.199 RESID 20 (L): HA 4.399 4.399 4.136 0.263 RESID 20 (L): CA 50.999 50.999 55.752 -4.753 RESID 20 (L): H 7.226 7.226 7.668 -0.442 RESID 21 (K): N 126.041 126.041 122.037 4.004 RESID 21 (K): HA 4.063 4.063 4.376 -0.313 RESID 21 (K): CA 56.849 56.849 56.507 0.342 RESID 21 (K): CB 31.634 31.634 31.567 0.067 RESID 21 (K): H 9.203 9.203 8.450 0.753 RESID 22 (S): N 109.885 109.885 110.934 -1.049 RESID 22 (S): HA 4.322 4.322 4.279 0.043 RESID 22 (S): CA 55.254 55.254 59.468 -4.215 RESID 22 (S): CB 62.254 62.254 62.216 0.038 RESID 22 (S): H 8.607 8.607 8.601 0.006 RESID 23 (G): N 106.286 106.286 109.685 -3.399 RESID 23 (G): CA 43.980 43.980 44.757 -0.777 RESID 23 (G): H 6.619 6.619 8.416 -1.797 RESID 24 (I): N 118.883 118.883 118.380 0.503 RESID 24 (I): HA 3.984 3.984 4.092 -0.108 RESID 24 (I): CA 59.167 59.167 61.361 -2.194 RESID 24 (I): CB 39.646 39.646 42.424 -2.778 RESID 24 (I): H 7.929 7.929 7.852 0.077 RESID 25 (S): N 117.952 117.952 121.245 -3.293 RESID 25 (S): HA 5.093 5.093 4.617 0.476 RESID 25 (S): CA 52.534 52.534 55.739 -3.205 RESID 25 (S): CB 61.938 61.938 63.257 -1.319 RESID 25 (S): H 5.660 5.660 7.518 -1.858 RESID 26 (G): N 120.266 120.266 113.996 6.270 RESID 26 (G): CA 45.487 45.487 47.279 -1.792 RESID 26 (G): H 8.596 8.596 8.955 -0.359 RESID 27 (S): N 120.500 120.500 115.991 4.509 RESID 27 (S): HA 4.410 4.410 4.121 0.289 RESID 27 (S): CA 58.793 58.793 61.470 -2.677 RESID 27 (S): CB 62.224 62.224 62.915 -0.691 RESID 27 (S): H 9.846 9.846 8.527 1.319 RESID 28 (R): N 123.779 123.779 120.660 3.119 RESID 28 (R): HA 3.885 3.885 3.995 -0.110 RESID 28 (R): CA 56.840 56.840 59.027 -2.187 RESID 28 (R): CB 28.114 28.114 29.582 -1.468 RESID 28 (R): H 8.034 8.034 7.940 0.094 RESID 29 (I): N 120.700 120.700 120.184 0.516 RESID 29 (I): HA 3.472 3.472 3.569 -0.097 RESID 29 (I): CA 64.629 64.629 65.256 -0.627 RESID 29 (I): CB 35.668 35.668 37.445 -1.777 RESID 29 (I): H 8.374 8.374 7.762 0.612 RESID 30 (K): N 124.209 124.209 120.668 3.541 RESID 30 (K): HA 4.028 4.028 3.923 0.105 RESID 30 (K): CA 57.401 57.401 60.154 -2.753 RESID 30 (K): CB 29.280 29.280 32.193 -2.913 RESID 30 (K): H 8.231 8.231 7.978 0.253 RESID 31 (K): N 120.422 120.422 119.310 1.112 RESID 31 (K): HA 4.038 4.038 4.076 -0.038 RESID 31 (K): CA 57.618 57.618 59.033 -1.415 RESID 31 (K): CB 30.169 30.169 32.081 -1.912 RESID 31 (K): H 7.449 7.449 7.770 -0.321 RESID 32 (L): N 118.348 118.348 118.967 -0.619 RESID 32 (L): HA 4.061 4.061 4.084 -0.023 RESID 32 (L): CA 55.410 55.410 58.651 -3.241 RESID 32 (L): CB 39.782 39.782 41.484 -1.702 RESID 32 (L): H 8.186 8.186 8.138 0.048 RESID 33 (T): N 116.500 116.500 115.600 0.900 RESID 33 (T): HA 3.662 3.662 3.923 -0.261 RESID 33 (T): CA 64.726 64.726 67.835 -3.109 RESID 33 (T): CB 66.097 66.097 68.461 -2.364 RESID 33 (T): H 8.066 8.066 8.456 -0.390 RESID 34 (T): N 119.029 119.029 117.991 1.038 RESID 34 (T): HA 3.759 3.759 3.888 -0.129 RESID 34 (T): CA 64.291 64.291 66.530 -2.239 RESID 34 (T): CB 66.733 66.733 69.078 -2.345 RESID 34 (T): H 8.685 8.685 8.040 0.645 RESID 35 (Y): N 120.298 120.298 122.816 -2.518 RESID 35 (Y): HA 4.202 4.202 4.227 -0.025 RESID 35 (Y): CA 60.154 60.154 61.795 -1.641 RESID 35 (Y): CB 36.010 36.010 38.228 -2.218 RESID 35 (Y): H 7.663 7.663 8.480 -0.817 RESID 36 (A): N 121.480 121.480 122.086 -0.606 RESID 36 (A): HA 3.912 3.912 4.021 -0.109 RESID 36 (A): CA 53.136 53.136 55.210 -2.074 RESID 36 (A): CB 14.873 14.873 18.625 -3.752 RESID 36 (A): H 8.543 8.543 8.510 0.033 RESID 37 (L): N 120.767 120.767 118.035 2.732 RESID 37 (L): HA 4.103 4.103 4.000 0.103 RESID 37 (L): CA 54.840 54.840 57.735 -2.895 RESID 37 (L): CB 40.182 40.182 40.732 -0.550 RESID 37 (L): H 8.351 8.351 8.030 0.321 RESID 38 (D): N 119.008 119.008 117.701 1.307 RESID 38 (D): HA 4.456 4.456 4.245 0.211 RESID 38 (D): CA 52.140 52.140 56.464 -4.324 RESID 38 (D): CB 38.899 38.899 41.371 -2.473 RESID 38 (D): H 7.557 7.557 8.211 -0.654 RESID 39 (H): N 118.142 118.142 118.021 0.121 RESID 39 (H): HA 4.625 4.625 4.730 -0.105 RESID 39 (H): CA 52.146 52.146 54.631 -2.485 RESID 39 (H): CB 25.506 25.506 30.067 -4.561 RESID 39 (H): H 7.094 7.094 8.041 -0.947 RESID 40 (I): N 121.885 121.885 122.423 -0.538 RESID 40 (I): HA 3.426 3.426 3.948 -0.522 RESID 40 (I): CA 62.593 62.593 61.221 1.372 RESID 40 (I): CB 36.173 36.173 37.286 -1.113 RESID 40 (I): H 7.630 7.630 8.211 -0.581 RESID 41 (D): N 114.814 114.814 118.429 -3.615 RESID 41 (D): HA 4.186 4.186 4.599 -0.413 RESID 41 (D): CA 54.016 54.016 53.931 0.085 RESID 41 (D): CB 36.836 36.836 40.628 -3.792 RESID 41 (D): H 8.433 8.433 8.596 -0.163 RESID 42 (I): N 113.793 113.793 113.158 0.635 RESID 42 (I): HA 4.712 4.712 4.471 0.241 RESID 42 (I): CA 58.241 58.241 60.280 -2.039 RESID 42 (I): CB 34.896 34.896 38.092 -3.196 RESID 42 (I): H 7.447 7.447 7.245 0.202 RESID 43 (E): N 120.845 120.845 122.712 -1.867 RESID 43 (E): HA 4.046 4.046 4.117 -0.071 RESID 43 (E): CA 56.768 56.768 59.830 -3.062 RESID 43 (E): CB 24.017 24.017 28.766 -4.749 RESID 43 (E): H 8.195 8.195 8.103 0.092 RESID 44 (S): N 113.781 113.781 115.935 -2.154 RESID 44 (S): HA 3.944 3.944 4.085 -0.141 RESID 44 (S): CA 59.590 59.590 62.099 -2.509 RESID 44 (S): CB 59.878 59.878 62.987 -3.109 RESID 44 (S): H 8.728 8.728 8.495 0.233 RESID 45 (K): N 121.258 121.258 119.946 1.312 RESID 45 (K): HA 4.079 4.079 4.007 0.072 RESID 45 (K): CA 56.190 56.190 58.938 -2.748 RESID 45 (K): CB 30.477 30.477 31.436 -0.959 RESID 45 (K): H 7.329 7.329 8.362 -1.033 RESID 46 (I): N 121.022 121.022 121.675 -0.653 RESID 46 (I): HA 3.363 3.363 3.583 -0.220 RESID 46 (I): CA 63.257 63.257 65.026 -1.769 RESID 46 (I): CB 36.892 36.892 37.629 -0.737 RESID 46 (I): H 7.360 7.360 7.938 -0.578 RESID 47 (I): N 118.543 118.543 119.620 -1.077 RESID 47 (I): HA 3.739 3.739 3.644 0.095 RESID 47 (I): CA 58.657 58.657 64.366 -5.709 RESID 47 (I): CB 32.128 32.128 36.437 -4.309 RESID 47 (I): H 9.378 9.378 8.275 1.103 RESID 48 (S): N 113.001 113.001 115.257 -2.256 RESID 48 (S): HA 4.016 4.016 4.212 -0.196 RESID 48 (S): CA 59.574 59.574 61.818 -2.244 RESID 48 (S): CB 60.341 60.341 62.725 -2.384 RESID 48 (S): H 7.382 7.382 8.657 -1.275 RESID 49 (L): N 120.059 120.059 123.144 -3.085 RESID 49 (L): HA 4.170 4.170 4.186 -0.016 RESID 49 (L): CA 55.666 55.666 58.378 -2.712 RESID 49 (L): CB 39.750 39.750 42.078 -2.328 RESID 49 (L): H 7.477 7.477 8.286 -0.809 RESID 50 (I): N 115.429 115.429 117.783 -2.354 RESID 50 (I): HA 4.093 4.093 3.515 0.578 RESID 50 (I): CA 62.804 62.804 64.946 -2.142 RESID 50 (I): H 8.081 8.081 7.878 0.203 RESID 51 (I): N 125.106 125.106 121.362 3.744 RESID 51 (I): HA 3.455 3.455 3.546 -0.091 RESID 51 (I): CA 64.148 64.148 65.888 -1.740 RESID 51 (I): CB 35.719 35.719 37.588 -1.869 RESID 51 (I): H 8.194 8.194 8.011 0.183 RESID 52 (D): N 119.519 119.519 119.645 -0.126 RESID 52 (D): HA 4.244 4.244 4.343 -0.099 RESID 52 (D): CA 54.984 54.984 57.809 -2.825 RESID 52 (D): CB 37.865 37.865 40.873 -3.008 RESID 52 (D): H 7.850 7.850 8.214 -0.364 RESID 53 (Y): N 118.402 118.402 120.210 -1.808 RESID 53 (Y): HA 3.892 3.892 4.160 -0.268 RESID 53 (Y): CA 59.745 59.745 61.123 -1.378 RESID 53 (Y): CB 35.864 35.864 38.483 -2.619 RESID 53 (Y): H 8.260 8.260 8.735 -0.475 RESID 54 (S): N 111.626 111.626 115.939 -4.313 RESID 54 (S): HA 4.058 4.058 4.292 -0.234 RESID 54 (S): CA 58.733 58.733 61.444 -2.711 RESID 54 (S): CB 62.430 62.430 63.437 -1.007 RESID 54 (S): H 7.316 7.316 7.918 -0.602 RESID 55 (R): N 114.937 114.937 121.688 -6.751 RESID 55 (R): HA 4.172 4.172 4.072 0.100 RESID 55 (R): CA 56.273 56.273 57.918 -1.645 RESID 55 (R): CB 28.250 28.250 29.137 -0.887 RESID 55 (R): H 7.901 7.901 7.664 0.237 RESID 56 (L): N 116.307 116.307 120.267 -3.960 RESID 56 (L): HA 4.203 4.203 3.937 0.266 RESID 56 (L): CA 52.800 52.800 57.276 -4.476 RESID 56 (L): CB 40.868 40.868 41.928 -1.060 RESID 56 (L): H 7.802 7.802 7.950 -0.148 RESID 57 (C): N 119.062 119.062 115.107 3.955 RESID 57 (C): HA 4.240 4.240 4.407 -0.167 RESID 57 (C): CA 53.750 53.750 57.399 -3.649 RESID 57 (C): CB 22.076 22.076 26.953 -4.877 RESID 57 (C): H 7.717 7.717 7.399 0.318 RESID 58 (P): HA 4.345 4.345 4.432 -0.087 RESID 58 (P): CA 60.482 60.482 62.705 -2.223 RESID 58 (P): CB 30.160 30.160 32.192 -2.032 RESID 59 (D): N 123.671 123.671 118.831 4.840 RESID 59 (D): HA 3.917 3.917 4.267 -0.350 RESID 59 (D): CA 55.814 55.814 58.514 -2.700 RESID 59 (D): CB 36.924 36.924 40.456 -3.532 RESID 59 (D): H 8.696 8.696 8.630 0.066 RESID 60 (S): N 110.600 110.600 115.351 -4.751 RESID 60 (S): HA 4.103 4.103 4.097 0.006 RESID 60 (S): CA 57.379 57.379 62.033 -4.654 RESID 60 (S): CB 61.562 61.562 63.032 -1.470 RESID 60 (S): H 8.119 8.119 8.543 -0.424 RESID 61 (H): N 122.391 122.391 119.918 2.473 RESID 61 (H): HA 4.633 4.633 4.436 0.197 RESID 61 (H): CA 54.714 54.714 58.123 -3.409 RESID 61 (H): CB 29.942 29.942 28.937 1.005 RESID 61 (H): H 8.123 8.123 8.003 0.120 RESID 62 (K): N 121.665 121.665 120.384 1.281 RESID 62 (K): HA 3.695 3.695 3.912 -0.217 RESID 62 (K): CA 55.760 55.760 59.827 -4.067 RESID 62 (K): CB 30.296 30.296 32.103 -1.808 RESID 62 (K): H 7.512 7.512 8.003 -0.491 RESID 63 (L): N 117.792 117.792 119.803 -2.011 RESID 63 (L): HA 3.458 3.458 3.891 -0.433 RESID 63 (L): CA 56.625 56.625 57.711 -1.086 RESID 63 (L): CB 38.049 38.049 41.330 -3.280 RESID 63 (L): H 8.136 8.136 8.009 0.127 RESID 64 (G): N 105.340 105.340 106.208 -0.868 RESID 64 (G): CA 45.547 45.547 47.340 -1.793 RESID 64 (G): H 8.616 8.616 7.784 0.832 RESID 65 (S): N 117.745 117.745 117.971 -0.226 RESID 65 (S): HA 4.265 4.265 3.955 0.310 RESID 65 (S): CA 58.998 58.998 61.786 -2.788 RESID 65 (S): CB 67.350 67.350 62.957 4.393 RESID 65 (S): H 7.894 7.894 8.518 -0.624 RESID 66 (L): N 124.161 124.161 121.658 2.503 RESID 66 (L): HA 4.301 4.301 4.039 0.262 RESID 66 (L): CA 54.055 54.055 58.620 -4.565 RESID 66 (L): CB 38.107 38.107 41.553 -3.446 RESID 66 (L): H 7.407 7.407 8.009 -0.602 RESID 67 (Y): N 121.466 121.466 117.871 3.595 RESID 67 (Y): HA 4.544 4.544 4.242 0.302 RESID 67 (Y): CA 53.439 53.439 60.259 -6.820 RESID 67 (Y): CB 34.181 34.181 37.546 -3.365 RESID 67 (Y): H 8.001 8.001 7.846 0.155 RESID 68 (I): N 121.357 121.357 120.292 1.065 RESID 68 (I): HA 3.235 3.235 3.547 -0.312 RESID 68 (I): CA 64.382 64.382 66.169 -1.787 RESID 68 (I): CB 36.080 36.080 37.818 -1.738 RESID 68 (I): H 7.811 7.811 7.813 -0.002 RESID 69 (I): N 117.955 117.955 119.568 -1.613 RESID 69 (I): HA 3.349 3.349 3.484 -0.135 RESID 69 (I): CA 63.413 63.413 65.737 -2.324 RESID 69 (I): CB 35.919 35.919 37.485 -1.566 RESID 69 (I): H 6.886 6.886 8.580 -1.694 RESID 70 (D): N 118.932 118.932 120.127 -1.195 RESID 70 (D): HA 4.396 4.396 4.070 0.326 RESID 70 (D): CA 56.035 56.035 57.860 -1.825 RESID 70 (D): CB 41.589 41.589 40.905 0.684 RESID 70 (D): H 9.100 9.100 8.338 0.762 RESID 71 (S): N 110.354 110.354 115.528 -5.174 RESID 71 (S): HA 4.104 4.104 4.151 -0.047 RESID 71 (S): CA 58.746 58.746 61.885 -3.139 RESID 71 (S): CB 61.136 61.136 63.163 -2.027 RESID 71 (S): H 7.938 7.938 7.715 0.223 RESID 72 (I): N 117.565 117.565 121.230 -3.665 RESID 72 (I): HA 3.265 3.265 3.476 -0.211 RESID 72 (I): CA 63.649 63.649 65.401 -1.752 RESID 72 (I): CB 35.764 35.764 37.605 -1.841 RESID 72 (I): H 7.912 7.912 7.783 0.129 RESID 73 (G): N 107.350 107.350 107.419 -0.069 RESID 73 (G): CA 44.747 44.747 46.931 -2.183 RESID 73 (G): H 8.847 8.847 8.419 0.428 RESID 74 (R): N 118.068 118.068 122.750 -4.682 RESID 74 (R): HA 3.950 3.950 3.797 0.153 RESID 74 (R): CA 59.172 59.172 59.510 -0.337 RESID 74 (R): CB 27.672 27.672 30.056 -2.384 RESID 74 (R): H 8.705 8.705 8.044 0.661 RESID 75 (A): N 123.817 123.817 121.922 1.895 RESID 75 (A): HA 4.216 4.216 4.026 0.190 RESID 75 (A): CA 52.862 52.862 55.129 -2.267 RESID 75 (A): CB 15.401 15.401 18.430 -3.029 RESID 75 (A): H 7.673 7.673 7.811 -0.138 RESID 76 (Y): N 119.918 119.918 118.788 1.130 RESID 76 (Y): HA 4.537 4.537 4.161 0.376 RESID 76 (Y): CA 55.093 55.093 60.108 -5.015 RESID 76 (Y): CB 33.803 33.803 37.800 -3.997 RESID 76 (Y): H 8.659 8.659 8.385 0.274 RESID 77 (L): N 123.387 123.387 120.395 2.992 RESID 77 (L): HA 3.814 3.814 3.810 0.004 RESID 77 (L): CA 55.175 55.175 58.787 -3.612 RESID 77 (L): CB 39.874 39.874 41.624 -1.750 RESID 77 (L): H 8.756 8.756 8.691 0.065 RESID 78 (D): N 120.181 120.181 118.298 1.883 RESID 78 (D): HA 4.295 4.295 4.249 0.046 RESID 78 (D): CA 54.803 54.803 57.546 -2.743 RESID 78 (D): CB 37.823 37.823 40.414 -2.591 RESID 78 (D): H 7.891 7.891 8.011 -0.120 RESID 79 (E): N 120.503 120.503 118.937 1.566 RESID 79 (E): HA 4.018 4.018 3.992 0.026 RESID 79 (E): CA 56.474 56.474 59.010 -2.536 RESID 79 (E): CB 27.204 27.204 29.163 -1.959 RESID 79 (E): H 7.502 7.502 7.965 -0.463 RESID 80 (T): N 111.013 111.013 114.176 -3.163 RESID 80 (T): HA 4.151 4.151 3.915 0.236 RESID 80 (T): CA 61.984 61.984 65.569 -3.585 RESID 80 (T): CB 67.420 67.420 68.733 -1.313 RESID 80 (T): H 7.883 7.883 7.840 0.043 RESID 81 (R): N 120.172 120.172 122.515 -2.343 RESID 81 (R): HA 4.079 4.079 4.044 0.035 RESID 81 (R): CA 55.137 55.137 58.921 -3.784 RESID 81 (R): H 7.471 7.471 8.308 -0.837 RESID 82 (S): N 113.571 113.571 113.143 0.428 RESID 82 (S): HA 4.329 4.329 4.283 0.046 RESID 82 (S): CA 56.193 56.193 60.216 -4.023 RESID 82 (S): CB 72.312 72.312 63.597 8.715 RESID 82 (S): H 7.744 7.744 8.000 -0.256 RESID 83 (N): N 119.990 119.990 118.325 1.665 RESID 83 (N): HA 4.742 4.742 4.823 -0.081 RESID 83 (N): CA 50.163 50.163 51.901 -1.738 RESID 83 (N): H 7.792 7.792 7.662 0.130 RESID 84 (S): N 116.799 116.799 115.348 1.451 RESID 84 (S): HA 4.291 4.291 4.480 -0.189 RESID 84 (S): CA 56.325 56.325 58.178 -1.853 RESID 84 (S): H 8.352 8.352 8.357 -0.005 RESID 85 (N): N 120.087 120.087 125.400 -5.313 RESID 85 (N): HA 4.667 4.667 4.481 0.186 RESID 85 (N): CA 50.808 50.808 54.292 -3.484 RESID 85 (N): H 8.362 8.362 8.175 0.187 RESID 86 (S): N 116.068 116.068 115.013 1.055 RESID 86 (S): HA 4.362 4.362 4.406 -0.044 RESID 86 (S): CA 55.853 55.853 59.283 -3.430 RESID 86 (S): H 8.102 8.102 8.134 -0.032 RESID 87 (S): N 117.615 117.615 119.268 -1.653 RESID 87 (S): HA 4.302 4.302 4.516 -0.214 RESID 87 (S): CA 55.608 55.608 58.678 -3.070 RESID 87 (S): H 8.269 8.269 8.572 -0.303 RESID 88 (S): N 122.455 122.455 115.411 7.044 RESID 88 (S): CA 53.710 53.710 57.748 -4.038 RESID 88 (S): H 8.377 8.377 8.082 0.295 RESID 89 (N): N 115.430 115.430 118.510 -3.080 RESID 89 (N): CA 58.900 58.900 53.158 5.742 RESID 89 (N): H 8.141 8.141 8.169 -0.028 RESID 90 (K): N 128.071 128.071 116.970 11.101 RESID 90 (K): CA 55.381 55.381 56.607 -1.226 RESID 90 (K): H 7.961 7.961 8.397 -0.436 RESID 91 (P): HA 3.405 3.405 4.651 -1.246 RESID 91 (P): CA 60.621 60.621 62.800 -2.179 RESID 91 (P): CB 28.693 28.693 32.615 -3.922 RESID 92 (G): N 112.403 112.403 105.599 6.804 RESID 92 (G): CA 43.305 43.305 46.468 -3.163 RESID 92 (G): H 10.139 10.139 9.041 1.098 RESID 93 (T): N 106.254 106.254 112.299 -6.045 RESID 93 (T): HA 4.527 4.527 5.179 -0.652 RESID 93 (T): CA 56.663 56.663 59.275 -2.612 RESID 93 (T): CB 70.927 70.927 70.411 0.516 RESID 93 (T): H 7.180 7.180 7.295 -0.115 RESID 94 (C): N 121.465 121.465 119.094 2.371 RESID 94 (C): HA 3.450 3.450 3.674 -0.224 RESID 94 (C): CA 60.867 60.867 62.247 -1.380 RESID 94 (C): CB 25.246 25.246 26.892 -1.646 RESID 94 (C): H 8.777 8.777 8.325 0.452 RESID 95 (A): N 119.619 119.619 122.914 -3.295 RESID 95 (A): HA 3.842 3.842 3.968 -0.126 RESID 95 (A): CA 52.745 52.745 55.123 -2.378 RESID 95 (A): CB 15.704 15.704 17.790 -2.086 RESID 95 (A): H 8.392 8.392 8.309 0.083 RESID 96 (H): N 118.081 118.081 118.196 -0.115 RESID 96 (H): HA 4.206 4.206 4.191 0.015 RESID 96 (H): CA 57.691 57.691 58.346 -0.654 RESID 96 (H): CB 27.084 27.084 29.556 -2.472 RESID 96 (H): H 7.631 7.631 8.053 -0.422 RESID 97 (A): N 123.652 123.652 122.852 0.800 RESID 97 (A): HA 3.941 3.941 4.348 -0.407 RESID 97 (A): CA 53.158 53.158 55.265 -2.107 RESID 97 (A): CB 17.664 17.664 18.654 -0.990 RESID 97 (A): H 7.347 7.347 8.367 -1.020 RESID 98 (I): N 115.278 115.278 118.712 -3.434 RESID 98 (I): HA 3.524 3.524 3.630 -0.106 RESID 98 (I): CA 62.983 62.983 65.828 -2.845 RESID 98 (I): CB 35.667 35.667 37.420 -1.753 RESID 98 (I): H 7.916 7.916 8.388 -0.472 RESID 99 (N): N 120.684 120.684 118.699 1.985 RESID 99 (N): HA 4.404 4.404 4.461 -0.057 RESID 99 (N): CA 54.139 54.139 56.643 -2.504 RESID 99 (N): CB 36.245 36.245 38.257 -2.012 RESID 99 (N): H 7.978 7.978 8.088 -0.110 RESID 100 (T): N 117.791 117.791 117.579 0.212 RESID 100 (T): HA 3.630 3.630 3.990 -0.360 RESID 100 (T): CA 63.899 63.899 66.258 -2.359 RESID 100 (T): CB 66.038 66.038 68.995 -2.957 RESID 100 (T): H 8.295 8.295 8.106 0.189 RESID 101 (L): HA 3.718 3.718 3.872 -0.154 RESID 101 (L): CA 54.425 54.425 58.124 -3.699 RESID 101 (L): CB 41.188 41.188 41.886 -0.698 RESID 101 (L): H 7.825 7.825 8.222 -0.397 RESID 102 (G): N 105.767 105.767 103.539 2.228 RESID 102 (G): CA 45.341 45.341 46.564 -1.223 RESID 102 (G): H 8.591 8.591 8.306 0.285 RESID 103 (E): N 116.366 116.366 119.507 -3.141 RESID 103 (E): HA 4.067 4.067 4.365 -0.298 RESID 103 (E): CA 55.446 55.446 57.437 -1.991 RESID 103 (E): CB 27.377 27.377 30.313 -2.936 RESID 103 (E): H 7.471 7.471 7.906 -0.435 RESID 104 (V): N 108.377 108.377 113.236 -4.859 RESID 104 (V): HA 4.756 4.756 4.432 0.324 RESID 104 (V): CA 57.855 57.855 62.533 -4.678 RESID 104 (V): CB 30.878 30.878 33.623 -2.745 RESID 104 (V): H 7.016 7.016 7.799 -0.783 RESID 105 (I): N 123.784 123.784 122.800 0.984 RESID 105 (I): HA 3.754 3.754 3.545 0.209 RESID 105 (I): CA 58.400 58.400 64.514 -6.114 RESID 105 (I): CB 35.411 35.411 37.608 -2.196 RESID 105 (I): H 7.197 7.197 8.589 -1.392 RESID 106 (Q): N 121.117 121.117 118.639 2.478 RESID 106 (Q): HA 3.655 3.655 3.918 -0.263 RESID 106 (Q): CA 58.334 58.334 59.288 -0.954 RESID 106 (Q): CB 26.892 26.892 27.314 -0.423 RESID 106 (Q): H 8.549 8.549 8.599 -0.050 RESID 107 (E): N 122.716 122.716 121.572 1.144 RESID 107 (E): HA 3.837 3.837 4.093 -0.256 RESID 107 (E): CA 56.588 56.588 58.641 -2.053 RESID 107 (E): CB 26.534 26.534 28.907 -2.373 RESID 107 (E): H 7.762 7.762 8.064 -0.302 RESID 108 (L): N 116.615 116.615 121.276 -4.661 RESID 108 (L): HA 3.979 3.979 3.949 0.030 RESID 108 (L): CA 54.794 54.794 57.893 -3.099 RESID 108 (L): CB 38.497 38.497 41.661 -3.164 RESID 108 (L): H 8.016 8.016 7.732 0.284 RESID 109 (L): N 118.708 118.708 119.243 -0.535 RESID 109 (L): HA 3.840 3.840 3.845 -0.005 RESID 109 (L): CA 55.726 55.726 58.896 -3.170 RESID 109 (L): CB 41.322 41.322 41.766 -0.444 RESID 109 (L): H 8.801 8.801 8.540 0.261 RESID 110 (S): N 114.083 114.083 114.390 -0.307 RESID 110 (S): HA 3.848 3.848 3.814 0.034 RESID 110 (S): CA 60.127 60.127 61.677 -1.550 RESID 110 (S): CB 60.300 60.300 62.355 -2.055 RESID 110 (S): H 8.161 8.161 8.269 -0.108 RESID 111 (D): N 120.151 120.151 122.924 -2.773 RESID 111 (D): HA 4.342 4.342 4.190 0.152 RESID 111 (D): CA 54.767 54.767 57.291 -2.524 RESID 111 (D): CB 39.744 39.744 40.267 -0.523 RESID 111 (D): H 7.614 7.614 7.993 -0.379 RESID 112 (A): N 116.927 116.927 122.564 -5.637 RESID 112 (A): HA 3.589 3.589 4.054 -0.465 RESID 112 (A): CA 52.723 52.723 55.292 -2.569 RESID 112 (A): CB 17.647 17.647 18.404 -0.757 RESID 112 (A): H 7.662 7.662 8.175 -0.513 RESID 113 (I): N 119.039 119.039 118.876 0.163 RESID 113 (I): HA 3.227 3.227 3.761 -0.534 RESID 113 (I): CA 63.680 63.680 64.526 -0.846 RESID 113 (I): CB 36.159 36.159 37.315 -1.156 RESID 113 (I): H 8.681 8.681 8.416 0.265 RESID 114 (A): N 120.055 120.055 122.789 -2.734 RESID 114 (A): HA 3.907 3.907 3.930 -0.023 RESID 114 (A): CA 52.588 52.588 54.688 -2.100 RESID 114 (A): CB 16.131 16.131 18.148 -2.017 RESID 114 (A): H 7.716 7.716 8.176 -0.460 RESID 115 (K): N 113.845 113.845 119.189 -5.344 RESID 115 (K): HA 4.083 4.083 4.042 0.041 RESID 115 (K): CA 53.955 53.955 57.260 -3.305 RESID 115 (K): CB 31.633 31.633 32.698 -1.065 RESID 115 (K): H 7.248 7.248 8.163 -0.915 RESID 116 (S): N 115.794 115.794 113.241 2.553 RESID 116 (S): HA 4.503 4.503 4.596 -0.093 RESID 116 (S): CA 57.848 57.848 59.446 -1.598 RESID 116 (S): CB 63.380 63.380 63.691 -0.311 RESID 116 (S): H 7.124 7.124 8.125 -1.001 RESID 117 (N): N 119.747 119.747 121.385 -1.638 RESID 117 (N): HA 4.522 4.522 4.696 -0.174 RESID 117 (N): CA 49.342 49.342 52.208 -2.866 RESID 117 (N): CB 35.282 35.282 39.382 -4.100 RESID 117 (N): H 8.457 8.457 8.287 0.170 RESID 118 (Q): N 117.591 117.591 117.387 0.204 RESID 118 (Q): HA 3.777 3.777 3.926 -0.149 RESID 118 (Q): CA 57.184 57.184 60.475 -3.291 RESID 118 (Q): CB 31.541 31.541 28.410 3.131 RESID 118 (Q): H 8.418 8.418 8.718 -0.300 RESID 119 (D): N 119.281 119.281 118.923 0.358 RESID 119 (D): HA 4.290 4.290 4.594 -0.304 RESID 119 (D): CA 54.593 54.593 57.729 -3.136 RESID 119 (D): CB 38.903 38.903 40.916 -2.013 RESID 119 (D): H 7.973 7.973 8.580 -0.607 RESID 120 (H): N 118.871 118.871 117.364 1.507 RESID 120 (H): HA 4.340 4.340 4.131 0.209 RESID 120 (H): CA 55.758 55.758 59.175 -3.417 RESID 120 (H): CB 27.728 27.728 29.554 -1.826 RESID 120 (H): H 8.702 8.702 8.441 0.261 RESID 121 (K): N 120.739 120.739 118.726 2.013 RESID 121 (K): HA 3.768 3.768 3.978 -0.210 RESID 121 (K): CA 59.685 59.685 59.468 0.218 RESID 121 (K): CB 30.924 30.924 31.685 -0.761 RESID 121 (K): H 8.990 8.990 8.813 0.177 RESID 122 (E): N 117.889 117.889 119.522 -1.633 RESID 122 (E): HA 4.062 4.062 3.973 0.089 RESID 122 (E): CA 56.105 56.105 59.432 -3.327 RESID 122 (E): CB 26.691 26.691 29.027 -2.336 RESID 122 (E): H 7.615 7.615 7.877 -0.262 RESID 123 (K): N 119.139 119.139 119.103 0.036 RESID 123 (K): HA 3.959 3.959 4.086 -0.127 RESID 123 (K): CA 56.602 56.602 58.895 -2.293 RESID 123 (K): CB 30.223 30.223 32.092 -1.869 RESID 123 (K): H 7.550 7.550 7.643 -0.093 RESID 124 (I): N 123.103 123.103 120.039 3.064 RESID 124 (I): HA 3.226 3.226 3.538 -0.312 RESID 124 (I): CA 63.684 63.684 65.947 -2.263 RESID 124 (I): CB 34.743 34.743 37.647 -2.904 RESID 124 (I): H 8.356 8.356 7.892 0.464 RESID 125 (R): N 122.162 122.162 119.833 2.329 RESID 125 (R): HA 3.106 3.106 3.855 -0.749 RESID 125 (R): CA 58.024 58.024 59.413 -1.389 RESID 125 (R): CB 31.971 31.971 29.981 1.990 RESID 125 (R): H 7.988 7.988 7.922 0.066 RESID 126 (M): N 115.215 115.215 118.679 -3.464 RESID 126 (M): HA 3.973 3.973 4.053 -0.080 RESID 126 (M): CA 55.896 55.896 59.020 -3.123 RESID 126 (M): CB 29.856 29.856 32.414 -2.558 RESID 126 (M): H 7.455 7.455 7.743 -0.288 RESID 127 (L): N 122.351 122.351 120.552 1.799 RESID 127 (L): HA 3.552 3.552 3.752 -0.200 RESID 127 (L): CA 54.788 54.788 57.688 -2.900 RESID 127 (L): CB 39.278 39.278 41.145 -1.867 RESID 127 (L): H 7.479 7.479 7.867 -0.388 RESID 128 (L): HA 3.883 3.883 3.352 0.531 RESID 128 (L): CA 55.347 55.347 57.953 -2.606 RESID 128 (L): CB 38.809 38.809 41.233 -2.424 RESID 128 (L): H 7.841 7.841 8.001 -0.160 RESID 129 (D): N 116.915 116.915 119.358 -2.443 RESID 129 (D): HA 4.387 4.387 4.285 0.102 RESID 129 (D): CA 52.599 52.599 57.513 -4.914 RESID 129 (D): CB 37.866 37.866 40.782 -2.916 RESID 129 (D): H 7.034 7.034 7.775 -0.741 RESID 130 (I): N 124.155 124.155 120.009 4.146 RESID 130 (I): HA 3.643 3.643 3.643 0.000 RESID 130 (I): CA 63.376 63.376 65.000 -1.624 RESID 130 (I): CB 34.784 34.784 37.716 -2.932 RESID 130 (I): H 7.671 7.671 7.679 -0.008 RESID 131 (W): N 125.421 125.421 119.977 5.444 RESID 131 (W): H 8.831 8.831 7.836 0.995 RESID 142 (L): HA 7.439 7.439 4.645 2.794 RESID 143 (N): HA 4.483 4.483 4.110 0.373 RESID 143 (N): CA 51.737 51.737 56.581 -4.844 RESID 144 (A): N 121.013 121.013 123.053 -2.040 RESID 144 (A): HA 4.104 4.104 4.000 0.104 RESID 144 (A): CA 52.678 52.678 54.859 -2.181 RESID 144 (A): CB 15.376 15.376 18.882 -3.506 RESID 144 (A): H 8.212 8.212 7.982 0.230 RESID 145 (I): N 117.646 117.646 115.499 2.147 RESID 145 (I): HA 3.828 3.828 3.882 -0.054 RESID 145 (I): CA 58.344 58.344 63.088 -4.744 RESID 145 (I): CB 37.142 37.142 36.680 0.462 RESID 145 (I): H 7.183 7.183 7.884 -0.701 RESID 146 (R): N 121.150 121.150 121.000 0.150 RESID 146 (R): HA 3.902 3.902 3.916 -0.014 RESID 146 (R): CA 58.465 58.465 58.591 -0.126 RESID 146 (R): CB 27.783 27.783 30.053 -2.270 RESID 146 (R): H 8.477 8.477 7.536 0.941 RESID 147 (S): N 111.836 111.836 116.464 -4.628 RESID 147 (S): HA 4.162 4.162 4.305 -0.143 RESID 147 (S): CA 58.642 58.642 58.611 0.031 RESID 147 (S): CB 60.972 60.972 62.932 -1.960 RESID 147 (S): H 8.187 8.187 7.490 0.697 RESID 148 (K): N 118.675 118.675 125.808 -7.133 RESID 148 (K): HA 4.138 4.138 3.911 0.227 RESID 148 (K): CA 56.017 56.017 59.078 -3.061 RESID 148 (K): CB 31.780 31.780 31.216 0.564 RESID 148 (K): H 7.837 7.837 8.499 -0.662 RESID 149 (C): N 113.256 113.256 116.065 -2.809 RESID 149 (C): HA 4.592 4.592 4.201 0.391 RESID 149 (C): CA 52.012 52.012 61.441 -9.429 RESID 149 (C): H 8.267 8.267 8.144 0.123 RESID 150 (F): N 116.623 116.623 122.313 -5.690 RESID 150 (F): HA 4.944 4.944 4.046 0.898 RESID 150 (F): CA 54.409 54.409 60.752 -6.343 RESID 150 (F): CB 37.053 37.053 37.358 -0.305 RESID 150 (F): H 7.373 7.373 8.686 -1.313 RESID 151 (A): N 122.583 122.583 121.095 1.488 RESID 151 (A): HA 4.179 4.179 3.870 0.309 RESID 151 (A): CA 50.641 50.641 55.220 -4.579 RESID 151 (A): CB 15.939 15.939 18.540 -2.601 RESID 151 (A): H 7.710 7.710 8.698 -0.988 RESID 152 (M): N 118.250 118.250 116.771 1.479 RESID 152 (M): HA 4.262 4.262 4.062 0.200 RESID 152 (M): CA 53.482 53.482 58.915 -5.433 RESID 152 (M): CB 30.488 30.488 31.948 -1.460 RESID 152 (M): H 8.086 8.086 8.164 -0.078 RESID 153 (D): N 121.780 121.780 118.070 3.710 RESID 153 (D): HA 4.478 4.478 4.518 -0.040 RESID 153 (D): CA 51.626 51.626 56.907 -5.282 RESID 153 (D): CB 38.460 38.460 41.845 -3.385 RESID 153 (D): H 8.299 8.299 8.114 0.185 RESID 154 (L): N 122.337 122.337 117.467 4.870 RESID 154 (L): HA 4.108 4.108 4.129 -0.021 RESID 154 (L): CA 52.853 52.853 56.792 -3.939 RESID 154 (L): CB 39.716 39.716 41.493 -1.777 RESID 154 (L): H 8.072 8.072 7.786 0.286 RESID 155 (E): N 119.995 119.995 119.207 0.788 RESID 155 (E): HA 3.995 3.995 4.229 -0.234 RESID 155 (E): CA 54.299 54.299 57.417 -3.118 RESID 155 (E): CB 27.634 27.634 30.670 -3.036 RESID 155 (E): H 8.151 8.151 7.874 0.277 RESID 156 (H): N 118.980 118.980 117.199 1.781 RESID 156 (H): HA 4.220 4.220 4.770 -0.550 RESID 156 (H): CA 53.443 53.443 55.428 -1.986 RESID 156 (H): H 8.007 8.007 8.317 -0.310 RESID 157 (H): N 121.956 121.956 119.478 2.478 RESID 157 (H): HA 4.411 4.411 4.325 0.086 RESID 157 (H): CA 53.252 53.252 57.562 -4.310 RESID 157 (H): H 8.580 8.580 8.134 0.446 RESID 158 (H): N 125.474 125.474 122.101 3.373 RESID 158 (H): CA 54.628 54.628 55.457 -0.829 RESID 158 (H): H 7.906 7.906 8.522 -0.616 N HA C CA CB H RESID 5 (D): 4.184 -0.292 ----- -0.521 -2.489 0.331 RESID 6 (D): -0.349 -0.184 ----- 0.317 -4.190 0.937 RESID 7 (F): 2.405 -0.104 ----- -2.591 -2.763 -0.566 RESID 8 (Q): -3.187 -0.037 ----- -3.859 -3.234 -0.143 RESID 9 (N): 0.281 0.014 ----- -2.720 -2.048 0.072 RESID 10 (F): 3.724 -0.243 ----- -2.092 -3.254 0.081 RESID 11 (V): -0.169 -0.252 ----- -2.228 -1.360 -0.324 RESID 12 (A): -1.642 0.079 ----- -3.139 -2.297 -0.329 RESID 13 (T): 0.085 -0.175 ----- -2.357 -3.467 -0.040 RESID 14 (L): 4.440 -0.061 ----- -2.444 -2.425 0.533 RESID 15 (E): -2.372 -0.034 ----- -3.541 -2.204 0.021 RESID 16 (S): 0.634 0.028 ----- -2.348 -2.964 -0.382 RESID 17 (F): 2.380 -0.281 ----- -1.607 -2.128 0.640 RESID 18 (K): -1.395 -0.117 ----- -2.245 -2.280 -0.028 RESID 19 (D): -2.837 0.072 ----- -3.914 -2.470 -0.371 RESID 20 (L): 0.199 0.263 ----- -4.753 ----- -0.442 RESID 21 (K): 4.004 -0.313 ----- 0.342 0.067 0.753 RESID 22 (S): -1.049 0.043 ----- -4.215 0.038 0.006 RESID 23 (G): -3.399 ----- ----- -0.777 ----- -1.797 RESID 24 (I): 0.503 -0.108 ----- -2.194 -2.778 0.077 RESID 25 (S): -3.293 0.476 ----- -3.205 -1.319 -1.858 RESID 26 (G): 6.270 ----- ----- -1.792 ----- -0.359 RESID 27 (S): 4.509 0.289 ----- -2.677 -0.691 1.319 RESID 28 (R): 3.119 -0.110 ----- -2.187 -1.468 0.094 RESID 29 (I): 0.516 -0.097 ----- -0.627 -1.777 0.612 RESID 30 (K): 3.541 0.105 ----- -2.753 -2.913 0.253 RESID 31 (K): 1.112 -0.038 ----- -1.415 -1.912 -0.321 RESID 32 (L): -0.619 -0.023 ----- -3.241 -1.702 0.048 RESID 33 (T): 0.900 -0.261 ----- -3.109 -2.364 -0.390 RESID 34 (T): 1.038 -0.129 ----- -2.239 -2.345 0.645 RESID 35 (Y): -2.518 -0.025 ----- -1.641 -2.218 -0.817 RESID 36 (A): -0.606 -0.109 ----- -2.074 -3.752 0.033 RESID 37 (L): 2.732 0.103 ----- -2.895 -0.550 0.321 RESID 38 (D): 1.307 0.211 ----- -4.324 -2.473 -0.654 RESID 39 (H): 0.121 -0.105 ----- -2.485 -4.561 -0.947 RESID 40 (I): -0.538 -0.522 ----- 1.372 -1.113 -0.581 RESID 41 (D): -3.615 -0.413 ----- 0.085 -3.792 -0.163 RESID 42 (I): 0.635 0.241 ----- -2.039 -3.196 0.202 RESID 43 (E): -1.867 -0.071 ----- -3.062 -4.749 0.092 RESID 44 (S): -2.154 -0.141 ----- -2.509 -3.109 0.233 RESID 45 (K): 1.312 0.072 ----- -2.748 -0.959 -1.033 RESID 46 (I): -0.653 -0.220 ----- -1.769 -0.737 -0.578 RESID 47 (I): -1.077 0.095 ----- -5.709 -4.309 1.103 RESID 48 (S): -2.256 -0.196 ----- -2.244 -2.384 -1.275 RESID 49 (L): -3.085 -0.016 ----- -2.712 -2.328 -0.809 RESID 50 (I): -2.354 0.578 ----- -2.142 ----- 0.203 RESID 51 (I): 3.744 -0.091 ----- -1.740 -1.869 0.183 RESID 52 (D): -0.126 -0.099 ----- -2.825 -3.008 -0.364 RESID 53 (Y): -1.808 -0.268 ----- -1.378 -2.619 -0.475 RESID 54 (S): -4.313 -0.234 ----- -2.711 -1.007 -0.602 RESID 55 (R): -6.751 0.100 ----- -1.645 -0.887 0.237 RESID 56 (L): -3.960 0.266 ----- -4.476 -1.060 -0.148 RESID 57 (C): 3.955 -0.167 ----- -3.649 -4.877 0.318 RESID 58 (P): ----- -0.087 ----- -2.223 -2.032 ----- RESID 59 (D): 4.840 -0.350 ----- -2.700 -3.532 0.066 RESID 60 (S): -4.751 0.006 ----- -4.654 -1.470 -0.424 RESID 61 (H): 2.473 0.197 ----- -3.409 1.005 0.120 RESID 62 (K): 1.281 -0.217 ----- -4.067 -1.808 -0.491 RESID 63 (L): -2.011 -0.433 ----- -1.086 -3.280 0.127 RESID 64 (G): -0.868 ----- ----- -1.793 ----- 0.832 RESID 65 (S): -0.226 0.310 ----- -2.788 4.393 -0.624 RESID 66 (L): 2.503 0.262 ----- -4.565 -3.446 -0.602 RESID 67 (Y): 3.595 0.302 ----- -6.820 -3.365 0.155 RESID 68 (I): 1.065 -0.312 ----- -1.787 -1.738 -0.002 RESID 69 (I): -1.613 -0.135 ----- -2.324 -1.566 -1.694 RESID 70 (D): -1.195 0.326 ----- -1.825 0.684 0.762 RESID 71 (S): -5.174 -0.047 ----- -3.139 -2.027 0.223 RESID 72 (I): -3.665 -0.211 ----- -1.752 -1.841 0.129 RESID 73 (G): -0.069 ----- ----- -2.183 ----- 0.428 RESID 74 (R): -4.682 0.153 ----- -0.337 -2.384 0.661 RESID 75 (A): 1.895 0.190 ----- -2.267 -3.029 -0.138 RESID 76 (Y): 1.130 0.376 ----- -5.015 -3.997 0.274 RESID 77 (L): 2.992 0.004 ----- -3.612 -1.750 0.065 RESID 78 (D): 1.883 0.046 ----- -2.743 -2.591 -0.120 RESID 79 (E): 1.566 0.026 ----- -2.536 -1.959 -0.463 RESID 80 (T): -3.163 0.236 ----- -3.585 -1.313 0.043 RESID 81 (R): -2.343 0.035 ----- -3.784 ----- -0.837 RESID 82 (S): 0.428 0.046 ----- -4.023 8.715 -0.256 RESID 83 (N): 1.665 -0.081 ----- -1.738 ----- 0.130 RESID 84 (S): 1.451 -0.189 ----- -1.853 ----- -0.005 RESID 85 (N): -5.313 0.186 ----- -3.484 ----- 0.187 RESID 86 (S): 1.055 -0.044 ----- -3.430 ----- -0.032 RESID 87 (S): -1.653 -0.214 ----- -3.070 ----- -0.303 RESID 88 (S): 7.044 ----- ----- -4.038 ----- 0.295 RESID 89 (N): -3.080 ----- ----- 5.742 ----- -0.028 RESID 90 (K): 11.101 ----- ----- -1.226 ----- -0.436 RESID 91 (P): ----- -1.246 ----- -2.179 -3.922 ----- RESID 92 (G): 6.804 ----- ----- -3.163 ----- 1.098 RESID 93 (T): -6.045 -0.652 ----- -2.612 0.516 -0.115 RESID 94 (C): 2.371 -0.224 ----- -1.380 -1.646 0.452 RESID 95 (A): -3.295 -0.126 ----- -2.378 -2.086 0.083 RESID 96 (H): -0.115 0.015 ----- -0.654 -2.472 -0.422 RESID 97 (A): 0.800 -0.407 ----- -2.107 -0.990 -1.020 RESID 98 (I): -3.434 -0.106 ----- -2.845 -1.753 -0.472 RESID 99 (N): 1.985 -0.057 ----- -2.504 -2.012 -0.110 RESID 100 (T): 0.212 -0.360 ----- -2.359 -2.957 0.189 RESID 101 (L): ----- -0.154 ----- -3.699 -0.698 -0.397 RESID 102 (G): 2.228 ----- ----- -1.223 ----- 0.285 RESID 103 (E): -3.141 -0.298 ----- -1.991 -2.936 -0.435 RESID 104 (V): -4.859 0.324 ----- -4.678 -2.745 -0.783 RESID 105 (I): 0.984 0.209 ----- -6.114 -2.196 -1.392 RESID 106 (Q): 2.478 -0.263 ----- -0.954 -0.423 -0.050 RESID 107 (E): 1.144 -0.256 ----- -2.053 -2.373 -0.302 RESID 108 (L): -4.661 0.030 ----- -3.099 -3.164 0.284 RESID 109 (L): -0.535 -0.005 ----- -3.170 -0.444 0.261 RESID 110 (S): -0.307 0.034 ----- -1.550 -2.055 -0.108 RESID 111 (D): -2.773 0.152 ----- -2.524 -0.523 -0.379 RESID 112 (A): -5.637 -0.465 ----- -2.569 -0.757 -0.513 RESID 113 (I): 0.163 -0.534 ----- -0.846 -1.156 0.265 RESID 114 (A): -2.734 -0.023 ----- -2.100 -2.017 -0.460 RESID 115 (K): -5.344 0.041 ----- -3.305 -1.065 -0.915 RESID 116 (S): 2.553 -0.093 ----- -1.598 -0.311 -1.001 RESID 117 (N): -1.638 -0.174 ----- -2.866 -4.100 0.170 RESID 118 (Q): 0.204 -0.149 ----- -3.291 3.131 -0.300 RESID 119 (D): 0.358 -0.304 ----- -3.136 -2.013 -0.607 RESID 120 (H): 1.507 0.209 ----- -3.417 -1.826 0.261 RESID 121 (K): 2.013 -0.210 ----- 0.218 -0.761 0.177 RESID 122 (E): -1.633 0.089 ----- -3.327 -2.336 -0.262 RESID 123 (K): 0.036 -0.127 ----- -2.293 -1.869 -0.093 RESID 124 (I): 3.064 -0.312 ----- -2.263 -2.904 0.464 RESID 125 (R): 2.329 -0.749 ----- -1.389 1.990 0.066 RESID 126 (M): -3.464 -0.080 ----- -3.123 -2.558 -0.288 RESID 127 (L): 1.799 -0.200 ----- -2.900 -1.867 -0.388 RESID 128 (L): ----- 0.531 ----- -2.606 -2.424 -0.160 RESID 129 (D): -2.443 0.102 ----- -4.914 -2.916 -0.741 RESID 130 (I): 4.146 0.000 ----- -1.624 -2.932 -0.008 RESID 131 (W): 5.444 ----- ----- ----- ----- 0.995 RESID 142 (L): ----- 2.794 ----- ----- ----- ----- RESID 143 (N): ----- 0.373 ----- -4.844 ----- ----- RESID 144 (A): -2.040 0.104 ----- -2.181 -3.506 0.230 RESID 145 (I): 2.147 -0.054 ----- -4.744 0.462 -0.701 RESID 146 (R): 0.150 -0.014 ----- -0.126 -2.270 0.941 RESID 147 (S): -4.628 -0.143 ----- 0.031 -1.960 0.697 RESID 148 (K): -7.133 0.227 ----- -3.061 0.564 -0.662 RESID 149 (C): -2.809 0.391 ----- -9.429 ----- 0.123 RESID 150 (F): -5.690 0.898 ----- -6.343 -0.305 -1.313 RESID 151 (A): 1.488 0.309 ----- -4.579 -2.601 -0.988 RESID 152 (M): 1.479 0.200 ----- -5.433 -1.460 -0.078 RESID 153 (D): 3.710 -0.040 ----- -5.282 -3.385 0.185 RESID 154 (L): 4.870 -0.021 ----- -3.939 -1.777 0.286 RESID 155 (E): 0.788 -0.234 ----- -3.118 -3.036 0.277 RESID 156 (H): 1.781 -0.550 ----- -1.986 ----- -0.310 RESID 157 (H): 2.478 0.086 ----- -4.310 ----- 0.446 RESID 158 (H): 3.373 ----- ----- -0.829 ----- -0.616 DATA CS_STAT_INFO N RMS: 3.113 ppm Count: 138 Average Difference: 0.012 +/- 3.124 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 146 Average Difference: 0.023 +/- 0.385 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: 3.120 ppm Count: 143 Average Difference: 2.650 +/- 1.654 ppm DATA CS_STAT_INFO CB RMS: 2.557 ppm Count: 120 Average Difference: 1.879 +/- 1.741 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 140 Average Difference: 0.118 +/- 0.565 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (D): HA 4.315 4.315 4.527 -0.212 RESID 4 (D): CA 51.714 51.714 56.329 -4.615 RESID 5 (D): N 120.880 120.880 116.463 4.417 RESID 5 (D): HA 4.454 4.454 4.943 -0.489 RESID 5 (D): CA 52.575 52.575 52.665 -0.090 RESID 5 (D): CB 38.724 38.724 40.257 -1.533 RESID 5 (D): H 8.277 8.277 8.081 0.196 RESID 6 (D): N 120.876 120.876 120.744 0.132 RESID 6 (D): HA 4.482 4.482 4.716 -0.234 RESID 6 (D): CA 52.962 52.962 55.080 -2.118 RESID 6 (D): CB 38.558 38.558 42.343 -3.785 RESID 6 (D): H 8.497 8.497 7.504 0.993 RESID 7 (F): N 122.789 122.789 119.843 2.946 RESID 7 (F): HA 4.109 4.109 4.327 -0.218 RESID 7 (F): CA 58.870 58.870 61.370 -2.499 RESID 7 (F): CB 36.667 36.667 39.301 -2.634 RESID 7 (F): H 8.337 8.337 8.955 -0.618 RESID 8 (Q): N 116.255 116.255 119.288 -3.033 RESID 8 (Q): HA 3.749 3.749 3.778 -0.029 RESID 8 (Q): CA 55.726 55.726 59.866 -4.140 RESID 8 (Q): CB 24.788 24.788 28.264 -3.476 RESID 8 (Q): H 8.488 8.488 8.733 -0.245 RESID 9 (N): N 118.242 118.242 118.359 -0.117 RESID 9 (N): HA 4.314 4.314 4.324 -0.010 RESID 9 (N): CA 53.575 53.575 56.398 -2.824 RESID 9 (N): CB 36.253 36.253 38.460 -2.207 RESID 9 (N): H 7.801 7.801 7.744 0.057 RESID 10 (F): N 124.982 124.982 121.548 3.434 RESID 10 (F): HA 3.454 3.454 3.614 -0.160 RESID 10 (F): CA 58.994 58.994 61.058 -2.064 RESID 10 (F): CB 35.035 35.035 38.032 -2.997 RESID 10 (F): H 6.924 6.924 6.988 -0.064 RESID 11 (V): N 118.513 118.513 118.438 0.075 RESID 11 (V): HA 2.834 2.834 2.979 -0.145 RESID 11 (V): CA 64.231 64.231 66.478 -2.247 RESID 11 (V): CB 30.078 30.078 31.294 -1.216 RESID 11 (V): H 7.448 7.448 7.790 -0.342 RESID 12 (A): N 119.214 119.214 121.131 -1.917 RESID 12 (A): HA 3.884 3.884 3.802 0.082 RESID 12 (A): CA 52.426 52.426 55.614 -3.188 RESID 12 (A): CB 15.649 15.649 17.923 -2.274 RESID 12 (A): H 8.028 8.028 8.349 -0.321 RESID 13 (T): N 116.435 116.435 116.275 0.160 RESID 13 (T): HA 3.624 3.624 3.779 -0.155 RESID 13 (T): CA 64.041 64.041 66.723 -2.682 RESID 13 (T): CB 65.118 65.118 68.566 -3.448 RESID 13 (T): H 7.638 7.638 7.801 -0.163 RESID 14 (L): N 126.284 126.284 121.634 4.650 RESID 14 (L): HA 3.630 3.630 3.550 0.080 RESID 14 (L): CA 55.487 55.487 57.895 -2.408 RESID 14 (L): CB 38.852 38.852 41.122 -2.270 RESID 14 (L): H 7.975 7.975 7.436 0.539 RESID 15 (E): N 116.145 116.145 118.297 -2.152 RESID 15 (E): HA 3.817 3.817 3.868 -0.051 RESID 15 (E): CA 56.394 56.394 59.701 -3.307 RESID 15 (E): CB 26.908 26.908 28.992 -2.084 RESID 15 (E): H 8.503 8.503 8.511 -0.008 RESID 16 (S): N 114.452 114.452 114.530 -0.078 RESID 16 (S): HA 4.196 4.196 4.214 -0.018 RESID 16 (S): CA 58.515 58.515 61.160 -2.644 RESID 16 (S): CB 60.155 60.155 62.870 -2.715 RESID 16 (S): H 7.643 7.643 8.028 -0.385 RESID 17 (F): N 124.020 124.020 122.195 1.825 RESID 17 (F): HA 3.824 3.824 4.158 -0.334 RESID 17 (F): CA 59.335 59.335 60.849 -1.514 RESID 17 (F): CB 36.854 36.854 38.923 -2.069 RESID 17 (F): H 8.082 8.082 8.097 -0.015 RESID 18 (K): N 116.570 116.570 118.412 -1.842 RESID 18 (K): HA 3.947 3.947 4.002 -0.055 RESID 18 (K): CA 56.855 56.855 58.584 -1.729 RESID 18 (K): CB 29.452 29.452 31.975 -2.523 RESID 18 (K): H 7.849 7.849 8.008 -0.159 RESID 19 (D): N 116.332 116.332 119.393 -3.061 RESID 19 (D): HA 4.539 4.539 4.436 0.103 RESID 19 (D): CA 52.157 52.157 55.660 -3.503 RESID 19 (D): CB 38.703 38.703 41.084 -2.381 RESID 19 (D): H 7.276 7.276 7.680 -0.404 RESID 20 (L): N 119.769 119.769 120.399 -0.630 RESID 20 (L): HA 4.399 4.399 4.248 0.151 RESID 20 (L): CA 50.999 50.999 54.768 -3.769 RESID 20 (L): H 7.226 7.226 7.521 -0.295 RESID 21 (K): N 126.041 126.041 122.490 3.551 RESID 21 (K): HA 4.063 4.063 4.216 -0.153 RESID 21 (K): CA 56.849 56.849 56.337 0.512 RESID 21 (K): CB 31.634 31.634 29.903 1.731 RESID 21 (K): H 9.203 9.203 8.598 0.605 RESID 22 (S): N 109.885 109.885 114.682 -4.797 RESID 22 (S): HA 4.322 4.322 4.079 0.243 RESID 22 (S): CA 55.254 55.254 58.574 -3.320 RESID 22 (S): CB 62.254 62.254 62.587 -0.333 RESID 22 (S): H 8.607 8.607 8.543 0.064 RESID 23 (G): N 106.286 106.286 108.055 -1.769 RESID 23 (G): CA 43.980 43.980 44.992 -1.012 RESID 23 (G): H 6.619 6.619 8.500 -1.881 RESID 24 (I): N 118.883 118.883 119.179 -0.296 RESID 24 (I): HA 3.984 3.984 3.211 0.773 RESID 24 (I): CA 59.167 59.167 61.142 -1.976 RESID 24 (I): CB 39.646 39.646 37.112 2.534 RESID 24 (I): H 7.929 7.929 7.963 -0.034 RESID 25 (S): N 117.952 117.952 117.979 -0.027 RESID 25 (S): HA 5.093 5.093 4.640 0.453 RESID 25 (S): CA 52.534 52.534 57.691 -5.157 RESID 25 (S): CB 61.938 61.938 64.356 -2.418 RESID 25 (S): H 5.660 5.660 8.276 -2.616 RESID 26 (G): N 120.266 120.266 114.925 5.341 RESID 26 (G): CA 45.487 45.487 47.495 -2.009 RESID 26 (G): H 8.596 8.596 9.103 -0.507 RESID 27 (S): N 120.500 120.500 116.666 3.834 RESID 27 (S): HA 4.410 4.410 4.134 0.276 RESID 27 (S): CA 58.793 58.793 62.292 -3.499 RESID 27 (S): CB 62.224 62.224 63.112 -0.888 RESID 27 (S): H 9.846 9.846 8.340 1.506 RESID 28 (R): N 123.779 123.779 120.574 3.205 RESID 28 (R): HA 3.885 3.885 3.882 0.003 RESID 28 (R): CA 56.840 56.840 59.250 -2.410 RESID 28 (R): CB 28.114 28.114 29.531 -1.417 RESID 28 (R): H 8.034 8.034 7.511 0.523 RESID 29 (I): N 120.700 120.700 119.600 1.100 RESID 29 (I): HA 3.472 3.472 3.294 0.178 RESID 29 (I): CA 64.629 64.629 65.171 -0.543 RESID 29 (I): CB 35.668 35.668 37.340 -1.672 RESID 29 (I): H 8.374 8.374 7.209 1.165 RESID 30 (K): N 124.209 124.209 120.023 4.186 RESID 30 (K): HA 4.028 4.028 3.882 0.146 RESID 30 (K): CA 57.401 57.401 59.893 -2.492 RESID 30 (K): CB 29.280 29.280 32.070 -2.790 RESID 30 (K): H 8.231 8.231 8.061 0.170 RESID 31 (K): N 120.422 120.422 119.291 1.131 RESID 31 (K): HA 4.038 4.038 4.018 0.020 RESID 31 (K): CA 57.618 57.618 59.011 -1.393 RESID 31 (K): CB 30.169 30.169 32.036 -1.867 RESID 31 (K): H 7.449 7.449 7.758 -0.309 RESID 32 (L): N 118.348 118.348 119.690 -1.342 RESID 32 (L): HA 4.061 4.061 4.152 -0.091 RESID 32 (L): CA 55.410 55.410 58.394 -2.984 RESID 32 (L): CB 39.782 39.782 41.477 -1.695 RESID 32 (L): H 8.186 8.186 8.075 0.111 RESID 33 (T): N 116.500 116.500 115.270 1.230 RESID 33 (T): HA 3.662 3.662 3.981 -0.319 RESID 33 (T): CA 64.726 64.726 67.256 -2.530 RESID 33 (T): CB 66.097 66.097 68.046 -1.949 RESID 33 (T): H 8.066 8.066 8.357 -0.291 RESID 34 (T): N 119.029 119.029 118.286 0.743 RESID 34 (T): HA 3.759 3.759 3.921 -0.162 RESID 34 (T): CA 64.291 64.291 66.098 -1.807 RESID 34 (T): CB 66.733 66.733 68.701 -1.968 RESID 34 (T): H 8.685 8.685 8.036 0.649 RESID 35 (Y): N 120.298 120.298 122.685 -2.387 RESID 35 (Y): HA 4.202 4.202 3.911 0.291 RESID 35 (Y): CA 60.154 60.154 61.788 -1.634 RESID 35 (Y): CB 36.010 36.010 38.041 -2.031 RESID 35 (Y): H 7.663 7.663 8.238 -0.575 RESID 36 (A): N 121.480 121.480 121.805 -0.325 RESID 36 (A): HA 3.912 3.912 3.805 0.107 RESID 36 (A): CA 53.136 53.136 54.986 -1.850 RESID 36 (A): CB 14.873 14.873 18.621 -3.748 RESID 36 (A): H 8.543 8.543 8.277 0.266 RESID 37 (L): N 120.767 120.767 117.562 3.205 RESID 37 (L): HA 4.103 4.103 3.945 0.158 RESID 37 (L): CA 54.840 54.840 57.538 -2.698 RESID 37 (L): CB 40.182 40.182 40.846 -0.664 RESID 37 (L): H 8.351 8.351 8.093 0.258 RESID 38 (D): N 119.008 119.008 117.755 1.253 RESID 38 (D): HA 4.456 4.456 4.245 0.211 RESID 38 (D): CA 52.140 52.140 56.022 -3.882 RESID 38 (D): CB 38.899 38.899 41.101 -2.202 RESID 38 (D): H 7.557 7.557 8.100 -0.543 RESID 39 (H): N 118.142 118.142 117.466 0.676 RESID 39 (H): HA 4.625 4.625 4.643 -0.018 RESID 39 (H): CA 52.146 52.146 54.401 -2.255 RESID 39 (H): CB 25.506 25.506 30.080 -4.574 RESID 39 (H): H 7.094 7.094 7.577 -0.483 RESID 40 (I): N 121.885 121.885 122.357 -0.472 RESID 40 (I): HA 3.426 3.426 3.872 -0.446 RESID 40 (I): CA 62.593 62.593 60.780 1.813 RESID 40 (I): CB 36.173 36.173 37.376 -1.203 RESID 40 (I): H 7.630 7.630 8.264 -0.634 RESID 41 (D): N 114.814 114.814 118.088 -3.274 RESID 41 (D): HA 4.186 4.186 4.566 -0.380 RESID 41 (D): CA 54.016 54.016 54.264 -0.248 RESID 41 (D): CB 36.836 36.836 40.481 -3.645 RESID 41 (D): H 8.433 8.433 8.480 -0.047 RESID 42 (I): N 113.793 113.793 112.544 1.249 RESID 42 (I): HA 4.712 4.712 4.596 0.116 RESID 42 (I): CA 58.241 58.241 60.279 -2.038 RESID 42 (I): CB 34.896 34.896 38.334 -3.438 RESID 42 (I): H 7.447 7.447 7.248 0.199 RESID 43 (E): N 120.845 120.845 122.794 -1.949 RESID 43 (E): HA 4.046 4.046 4.149 -0.103 RESID 43 (E): CA 56.768 56.768 59.676 -2.908 RESID 43 (E): CB 24.017 24.017 28.783 -4.766 RESID 43 (E): H 8.195 8.195 8.111 0.084 RESID 44 (S): N 113.781 113.781 116.101 -2.320 RESID 44 (S): HA 3.944 3.944 4.141 -0.197 RESID 44 (S): CA 59.590 59.590 62.198 -2.608 RESID 44 (S): CB 59.878 59.878 62.930 -3.052 RESID 44 (S): H 8.728 8.728 8.539 0.189 RESID 45 (K): N 121.258 121.258 120.074 1.184 RESID 45 (K): HA 4.079 4.079 4.072 0.008 RESID 45 (K): CA 56.190 56.190 59.000 -2.810 RESID 45 (K): CB 30.477 30.477 31.600 -1.123 RESID 45 (K): H 7.329 7.329 8.410 -1.081 RESID 46 (I): N 121.022 121.022 121.650 -0.628 RESID 46 (I): HA 3.363 3.363 3.869 -0.506 RESID 46 (I): CA 63.257 63.257 65.113 -1.856 RESID 46 (I): CB 36.892 36.892 37.708 -0.816 RESID 46 (I): H 7.360 7.360 8.016 -0.656 RESID 47 (I): N 118.543 118.543 119.382 -0.839 RESID 47 (I): HA 3.739 3.739 3.606 0.133 RESID 47 (I): CA 58.657 58.657 64.198 -5.541 RESID 47 (I): CB 32.128 32.128 36.429 -4.301 RESID 47 (I): H 9.378 9.378 8.205 1.173 RESID 48 (S): N 113.001 113.001 115.585 -2.584 RESID 48 (S): HA 4.016 4.016 4.147 -0.131 RESID 48 (S): CA 59.574 59.574 62.240 -2.666 RESID 48 (S): CB 60.341 60.341 63.280 -2.939 RESID 48 (S): H 7.382 7.382 8.692 -1.310 RESID 49 (L): N 120.059 120.059 123.322 -3.263 RESID 49 (L): HA 4.170 4.170 4.172 -0.002 RESID 49 (L): CA 55.666 55.666 58.371 -2.705 RESID 49 (L): CB 39.750 39.750 42.080 -2.330 RESID 49 (L): H 7.477 7.477 8.291 -0.814 RESID 50 (I): N 115.429 115.429 117.546 -2.117 RESID 50 (I): HA 4.093 4.093 3.548 0.545 RESID 50 (I): CA 62.804 62.804 65.112 -2.308 RESID 50 (I): H 8.081 8.081 7.893 0.188 RESID 51 (I): N 125.106 125.106 122.410 2.696 RESID 51 (I): HA 3.455 3.455 3.640 -0.185 RESID 51 (I): CA 64.148 64.148 66.063 -1.915 RESID 51 (I): CB 35.719 35.719 37.769 -2.050 RESID 51 (I): H 8.194 8.194 8.251 -0.057 RESID 52 (D): N 119.519 119.519 119.323 0.196 RESID 52 (D): HA 4.244 4.244 4.303 -0.059 RESID 52 (D): CA 54.984 54.984 58.337 -3.353 RESID 52 (D): CB 37.865 37.865 41.028 -3.163 RESID 52 (D): H 7.850 7.850 8.195 -0.345 RESID 53 (Y): N 118.402 118.402 120.442 -2.040 RESID 53 (Y): HA 3.892 3.892 4.002 -0.110 RESID 53 (Y): CA 59.745 59.745 61.270 -1.525 RESID 53 (Y): CB 35.864 35.864 38.505 -2.641 RESID 53 (Y): H 8.260 8.260 8.789 -0.529 RESID 54 (S): N 111.626 111.626 116.703 -5.077 RESID 54 (S): HA 4.058 4.058 3.896 0.162 RESID 54 (S): CA 58.733 58.733 61.132 -2.399 RESID 54 (S): CB 62.430 62.430 63.626 -1.196 RESID 54 (S): H 7.316 7.316 8.224 -0.908 RESID 55 (R): N 114.937 114.937 120.840 -5.903 RESID 55 (R): HA 4.172 4.172 3.622 0.550 RESID 55 (R): CA 56.273 56.273 57.724 -1.451 RESID 55 (R): CB 28.250 28.250 29.425 -1.175 RESID 55 (R): H 7.901 7.901 7.519 0.382 RESID 56 (L): N 116.307 116.307 118.949 -2.642 RESID 56 (L): HA 4.203 4.203 4.029 0.174 RESID 56 (L): CA 52.800 52.800 56.594 -3.794 RESID 56 (L): CB 40.868 40.868 42.109 -1.241 RESID 56 (L): H 7.802 7.802 7.784 0.018 RESID 57 (C): N 119.062 119.062 117.633 1.429 RESID 57 (C): HA 4.240 4.240 4.250 -0.010 RESID 57 (C): CA 53.750 53.750 59.066 -5.316 RESID 57 (C): CB 22.076 22.076 27.737 -5.661 RESID 57 (C): H 7.717 7.717 7.412 0.305 RESID 58 (P): HA 4.345 4.345 4.392 -0.047 RESID 58 (P): CA 60.482 60.482 64.976 -4.494 RESID 58 (P): CB 30.160 30.160 31.944 -1.784 RESID 59 (D): N 123.671 123.671 117.151 6.520 RESID 59 (D): HA 3.917 3.917 4.270 -0.353 RESID 59 (D): CA 55.814 55.814 58.024 -2.210 RESID 59 (D): CB 36.924 36.924 39.496 -2.572 RESID 59 (D): H 8.696 8.696 8.692 0.004 RESID 60 (S): N 110.600 110.600 116.070 -5.470 RESID 60 (S): HA 4.103 4.103 3.847 0.256 RESID 60 (S): CA 57.379 57.379 61.307 -3.928 RESID 60 (S): CB 61.562 61.562 62.488 -0.926 RESID 60 (S): H 8.119 8.119 8.499 -0.380 RESID 61 (H): N 122.391 122.391 120.364 2.027 RESID 61 (H): HA 4.633 4.633 4.106 0.527 RESID 61 (H): CA 54.714 54.714 58.877 -4.163 RESID 61 (H): CB 29.942 29.942 29.250 0.692 RESID 61 (H): H 8.123 8.123 8.553 -0.430 RESID 62 (K): N 121.665 121.665 118.957 2.708 RESID 62 (K): HA 3.695 3.695 3.249 0.446 RESID 62 (K): CA 55.760 55.760 58.835 -3.075 RESID 62 (K): CB 30.296 30.296 31.588 -1.292 RESID 62 (K): H 7.512 7.512 6.744 0.768 RESID 63 (L): N 117.792 117.792 119.887 -2.095 RESID 63 (L): HA 3.458 3.458 3.703 -0.245 RESID 63 (L): CA 56.625 56.625 57.120 -0.494 RESID 63 (L): CB 38.049 38.049 41.082 -3.033 RESID 63 (L): H 8.136 8.136 7.173 0.963 RESID 64 (G): N 105.340 105.340 105.640 -0.300 RESID 64 (G): CA 45.547 45.547 47.938 -2.391 RESID 64 (G): H 8.616 8.616 8.489 0.127 RESID 65 (S): N 117.745 117.745 118.602 -0.857 RESID 65 (S): HA 4.265 4.265 4.410 -0.145 RESID 65 (S): CA 58.998 58.998 61.679 -2.681 RESID 65 (S): CB 67.350 67.350 63.017 4.333 RESID 65 (S): H 7.894 7.894 8.006 -0.112 RESID 66 (L): N 124.161 124.161 122.868 1.293 RESID 66 (L): HA 4.301 4.301 4.017 0.284 RESID 66 (L): CA 54.055 54.055 58.142 -4.087 RESID 66 (L): CB 38.107 38.107 41.697 -3.590 RESID 66 (L): H 7.407 7.407 7.539 -0.132 RESID 67 (Y): N 121.466 121.466 117.222 4.244 RESID 67 (Y): HA 4.544 4.544 4.246 0.298 RESID 67 (Y): CA 53.439 53.439 60.300 -6.861 RESID 67 (Y): CB 34.181 34.181 37.478 -3.297 RESID 67 (Y): H 8.001 8.001 7.827 0.174 RESID 68 (I): N 121.357 121.357 121.085 0.272 RESID 68 (I): HA 3.235 3.235 3.645 -0.410 RESID 68 (I): CA 64.382 64.382 65.845 -1.463 RESID 68 (I): CB 36.080 36.080 38.054 -1.974 RESID 68 (I): H 7.811 7.811 8.163 -0.352 RESID 69 (I): N 117.955 117.955 119.019 -1.064 RESID 69 (I): HA 3.349 3.349 3.522 -0.173 RESID 69 (I): CA 63.413 63.413 65.865 -2.453 RESID 69 (I): CB 35.919 35.919 37.522 -1.603 RESID 69 (I): H 6.886 6.886 8.550 -1.664 RESID 70 (D): N 118.932 118.932 121.118 -2.186 RESID 70 (D): HA 4.396 4.396 4.598 -0.202 RESID 70 (D): CA 56.035 56.035 58.577 -2.542 RESID 70 (D): CB 41.589 41.589 41.399 0.190 RESID 70 (D): H 9.100 9.100 8.405 0.695 RESID 71 (S): N 110.354 110.354 117.097 -6.743 RESID 71 (S): HA 4.104 4.104 4.167 -0.063 RESID 71 (S): CA 58.746 58.746 61.555 -2.809 RESID 71 (S): CB 61.136 61.136 62.914 -1.778 RESID 71 (S): H 7.938 7.938 8.082 -0.144 RESID 72 (I): N 117.565 117.565 122.282 -4.717 RESID 72 (I): HA 3.265 3.265 3.559 -0.294 RESID 72 (I): CA 63.649 63.649 64.827 -1.178 RESID 72 (I): CB 35.764 35.764 37.251 -1.487 RESID 72 (I): H 7.912 7.912 7.749 0.163 RESID 73 (G): N 107.350 107.350 107.446 -0.096 RESID 73 (G): CA 44.747 44.747 46.922 -2.175 RESID 73 (G): H 8.847 8.847 8.423 0.424 RESID 74 (R): N 118.068 118.068 122.500 -4.432 RESID 74 (R): HA 3.950 3.950 3.802 0.148 RESID 74 (R): CA 59.172 59.172 59.613 -0.441 RESID 74 (R): CB 27.672 27.672 30.132 -2.460 RESID 74 (R): H 8.705 8.705 8.023 0.682 RESID 75 (A): N 123.817 123.817 122.100 1.717 RESID 75 (A): HA 4.216 4.216 3.990 0.226 RESID 75 (A): CA 52.862 52.862 55.245 -2.383 RESID 75 (A): CB 15.401 15.401 18.446 -3.045 RESID 75 (A): H 7.673 7.673 7.865 -0.192 RESID 76 (Y): N 119.918 119.918 119.577 0.341 RESID 76 (Y): HA 4.537 4.537 4.201 0.336 RESID 76 (Y): CA 55.093 55.093 60.162 -5.069 RESID 76 (Y): CB 33.803 33.803 37.567 -3.764 RESID 76 (Y): H 8.659 8.659 8.588 0.071 RESID 77 (L): N 123.387 123.387 120.162 3.225 RESID 77 (L): HA 3.814 3.814 3.820 -0.006 RESID 77 (L): CA 55.175 55.175 57.922 -2.747 RESID 77 (L): CB 39.874 39.874 40.655 -0.781 RESID 77 (L): H 8.756 8.756 8.577 0.179 RESID 78 (D): N 120.181 120.181 118.481 1.700 RESID 78 (D): HA 4.295 4.295 4.225 0.070 RESID 78 (D): CA 54.803 54.803 57.719 -2.917 RESID 78 (D): CB 37.823 37.823 40.552 -2.729 RESID 78 (D): H 7.891 7.891 8.104 -0.213 RESID 79 (E): N 120.503 120.503 119.274 1.229 RESID 79 (E): HA 4.018 4.018 3.992 0.026 RESID 79 (E): CA 56.474 56.474 59.087 -2.613 RESID 79 (E): CB 27.204 27.204 29.144 -1.940 RESID 79 (E): H 7.502 7.502 8.167 -0.665 RESID 80 (T): N 111.013 111.013 114.525 -3.512 RESID 80 (T): HA 4.151 4.151 4.287 -0.136 RESID 80 (T): CA 61.984 61.984 64.518 -2.534 RESID 80 (T): CB 67.420 67.420 68.799 -1.379 RESID 80 (T): H 7.883 7.883 7.740 0.143 RESID 81 (R): N 120.172 120.172 120.862 -0.690 RESID 81 (R): HA 4.079 4.079 4.102 -0.023 RESID 81 (R): CA 55.137 55.137 58.550 -3.413 RESID 81 (R): H 7.471 7.471 8.249 -0.778 RESID 82 (S): N 113.571 113.571 115.339 -1.768 RESID 82 (S): HA 4.329 4.329 4.198 0.131 RESID 82 (S): CA 56.193 56.193 60.798 -4.605 RESID 82 (S): CB 72.312 72.312 63.624 8.688 RESID 82 (S): H 7.744 7.744 8.162 -0.418 RESID 83 (N): N 119.990 119.990 115.567 4.423 RESID 83 (N): HA 4.742 4.742 4.769 -0.027 RESID 83 (N): CA 50.163 50.163 52.986 -2.823 RESID 83 (N): H 7.792 7.792 7.536 0.256 RESID 84 (S): N 116.799 116.799 113.413 3.386 RESID 84 (S): HA 4.291 4.291 4.059 0.232 RESID 84 (S): CA 56.325 56.325 59.170 -2.845 RESID 84 (S): H 8.352 8.352 8.549 -0.197 RESID 85 (N): N 120.087 120.087 119.909 0.178 RESID 85 (N): HA 4.667 4.667 4.915 -0.248 RESID 85 (N): CA 50.808 50.808 53.310 -2.502 RESID 85 (N): H 8.362 8.362 8.141 0.221 RESID 86 (S): N 116.068 116.068 117.430 -1.362 RESID 86 (S): HA 4.362 4.362 4.626 -0.264 RESID 86 (S): CA 55.853 55.853 58.300 -2.447 RESID 86 (S): H 8.102 8.102 8.420 -0.318 RESID 87 (S): N 117.615 117.615 116.044 1.571 RESID 87 (S): HA 4.302 4.302 4.841 -0.539 RESID 87 (S): CA 55.608 55.608 57.941 -2.333 RESID 87 (S): H 8.269 8.269 8.382 -0.113 RESID 88 (S): N 122.455 122.455 116.943 5.512 RESID 88 (S): CA 53.710 53.710 58.589 -4.879 RESID 88 (S): H 8.377 8.377 7.867 0.510 RESID 89 (N): N 115.430 115.430 119.803 -4.373 RESID 89 (N): CA 58.900 58.900 53.053 5.846 RESID 89 (N): H 8.141 8.141 8.293 -0.152 RESID 90 (K): N 128.071 128.071 119.339 8.732 RESID 90 (K): CA 55.381 55.381 56.478 -1.097 RESID 90 (K): H 7.961 7.961 8.465 -0.504 RESID 91 (P): HA 3.405 3.405 4.081 -0.676 RESID 91 (P): CA 60.621 60.621 62.316 -1.695 RESID 91 (P): CB 28.693 28.693 32.517 -3.824 RESID 92 (G): N 112.403 112.403 105.090 7.313 RESID 92 (G): CA 43.305 43.305 45.828 -2.523 RESID 92 (G): H 10.139 10.139 8.397 1.742 RESID 93 (T): N 106.254 106.254 111.404 -5.150 RESID 93 (T): HA 4.527 4.527 5.060 -0.533 RESID 93 (T): CA 56.663 56.663 60.230 -3.567 RESID 93 (T): CB 70.927 70.927 70.621 0.306 RESID 93 (T): H 7.180 7.180 7.307 -0.127 RESID 94 (C): N 121.465 121.465 119.783 1.682 RESID 94 (C): HA 3.450 3.450 3.856 -0.406 RESID 94 (C): CA 60.867 60.867 64.229 -3.362 RESID 94 (C): CB 25.246 25.246 27.276 -2.030 RESID 94 (C): H 8.777 8.777 8.547 0.230 RESID 95 (A): N 119.619 119.619 122.120 -2.501 RESID 95 (A): HA 3.842 3.842 3.833 0.009 RESID 95 (A): CA 52.745 52.745 55.778 -3.033 RESID 95 (A): CB 15.704 15.704 17.736 -2.032 RESID 95 (A): H 8.392 8.392 8.481 -0.089 RESID 96 (H): N 118.081 118.081 119.270 -1.189 RESID 96 (H): HA 4.206 4.206 4.208 -0.002 RESID 96 (H): CA 57.691 57.691 59.379 -1.688 RESID 96 (H): CB 27.084 27.084 29.605 -2.522 RESID 96 (H): H 7.631 7.631 8.450 -0.819 RESID 97 (A): N 123.652 123.652 122.880 0.772 RESID 97 (A): HA 3.941 3.941 4.221 -0.280 RESID 97 (A): CA 53.158 53.158 55.416 -2.258 RESID 97 (A): CB 17.664 17.664 18.605 -0.941 RESID 97 (A): H 7.347 7.347 7.885 -0.538 RESID 98 (I): N 115.278 115.278 118.784 -3.506 RESID 98 (I): HA 3.524 3.524 3.436 0.088 RESID 98 (I): CA 62.983 62.983 66.252 -3.269 RESID 98 (I): CB 35.667 35.667 37.601 -1.934 RESID 98 (I): H 7.916 7.916 8.591 -0.675 RESID 99 (N): N 120.684 120.684 118.633 2.051 RESID 99 (N): HA 4.404 4.404 4.385 0.019 RESID 99 (N): CA 54.139 54.139 56.480 -2.341 RESID 99 (N): CB 36.245 36.245 38.112 -1.867 RESID 99 (N): H 7.978 7.978 7.944 0.034 RESID 100 (T): N 117.791 117.791 117.039 0.752 RESID 100 (T): HA 3.630 3.630 3.926 -0.296 RESID 100 (T): CA 63.899 63.899 66.357 -2.458 RESID 100 (T): CB 66.038 66.038 68.721 -2.683 RESID 100 (T): H 8.295 8.295 8.113 0.182 RESID 101 (L): HA 3.718 3.718 3.956 -0.238 RESID 101 (L): CA 54.425 54.425 58.127 -3.702 RESID 101 (L): CB 41.188 41.188 41.638 -0.450 RESID 101 (L): H 7.825 7.825 8.447 -0.622 RESID 102 (G): N 105.767 105.767 103.926 1.841 RESID 102 (G): CA 45.341 45.341 46.787 -1.446 RESID 102 (G): H 8.591 8.591 8.397 0.194 RESID 103 (E): N 116.366 116.366 119.581 -3.215 RESID 103 (E): HA 4.067 4.067 4.362 -0.295 RESID 103 (E): CA 55.446 55.446 57.718 -2.272 RESID 103 (E): CB 27.377 27.377 29.982 -2.604 RESID 103 (E): H 7.471 7.471 7.913 -0.442 RESID 104 (V): N 108.377 108.377 111.684 -3.307 RESID 104 (V): HA 4.756 4.756 4.510 0.246 RESID 104 (V): CA 57.855 57.855 62.391 -4.536 RESID 104 (V): CB 30.878 30.878 33.761 -2.883 RESID 104 (V): H 7.016 7.016 7.753 -0.737 RESID 105 (I): N 123.784 123.784 122.629 1.155 RESID 105 (I): HA 3.754 3.754 3.682 0.072 RESID 105 (I): CA 58.400 58.400 64.255 -5.855 RESID 105 (I): CB 35.411 35.411 38.021 -2.610 RESID 105 (I): H 7.197 7.197 8.714 -1.517 RESID 106 (Q): N 121.117 121.117 118.470 2.647 RESID 106 (Q): HA 3.655 3.655 3.934 -0.279 RESID 106 (Q): CA 58.334 58.334 59.148 -0.813 RESID 106 (Q): CB 26.892 26.892 27.306 -0.414 RESID 106 (Q): H 8.549 8.549 8.671 -0.122 RESID 107 (E): N 122.716 122.716 121.954 0.762 RESID 107 (E): HA 3.837 3.837 4.093 -0.256 RESID 107 (E): CA 56.588 56.588 58.685 -2.097 RESID 107 (E): CB 26.534 26.534 28.871 -2.337 RESID 107 (E): H 7.762 7.762 8.091 -0.329 RESID 108 (L): N 116.615 116.615 121.368 -4.753 RESID 108 (L): HA 3.979 3.979 4.050 -0.071 RESID 108 (L): CA 54.794 54.794 57.887 -3.093 RESID 108 (L): CB 38.497 38.497 41.692 -3.195 RESID 108 (L): H 8.016 8.016 7.617 0.399 RESID 109 (L): N 118.708 118.708 119.125 -0.417 RESID 109 (L): HA 3.840 3.840 3.839 0.001 RESID 109 (L): CA 55.726 55.726 58.944 -3.218 RESID 109 (L): CB 41.322 41.322 41.738 -0.416 RESID 109 (L): H 8.801 8.801 8.585 0.216 RESID 110 (S): N 114.083 114.083 114.506 -0.423 RESID 110 (S): HA 3.848 3.848 3.894 -0.046 RESID 110 (S): CA 60.127 60.127 61.908 -1.781 RESID 110 (S): CB 60.300 60.300 61.820 -1.520 RESID 110 (S): H 8.161 8.161 8.258 -0.097 RESID 111 (D): N 120.151 120.151 123.499 -3.348 RESID 111 (D): HA 4.342 4.342 4.251 0.091 RESID 111 (D): CA 54.767 54.767 57.571 -2.804 RESID 111 (D): CB 39.744 39.744 40.360 -0.616 RESID 111 (D): H 7.614 7.614 8.024 -0.410 RESID 112 (A): N 116.927 116.927 122.502 -5.575 RESID 112 (A): HA 3.589 3.589 3.827 -0.238 RESID 112 (A): CA 52.723 52.723 55.304 -2.582 RESID 112 (A): CB 17.647 17.647 18.535 -0.888 RESID 112 (A): H 7.662 7.662 7.914 -0.252 RESID 113 (I): N 119.039 119.039 119.147 -0.108 RESID 113 (I): HA 3.227 3.227 3.687 -0.460 RESID 113 (I): CA 63.680 63.680 64.683 -1.003 RESID 113 (I): CB 36.159 36.159 37.425 -1.266 RESID 113 (I): H 8.681 8.681 8.374 0.307 RESID 114 (A): N 120.055 120.055 122.709 -2.654 RESID 114 (A): HA 3.907 3.907 3.922 -0.015 RESID 114 (A): CA 52.588 52.588 54.693 -2.104 RESID 114 (A): CB 16.131 16.131 18.309 -2.178 RESID 114 (A): H 7.716 7.716 8.231 -0.515 RESID 115 (K): N 113.845 113.845 118.619 -4.774 RESID 115 (K): HA 4.083 4.083 3.985 0.098 RESID 115 (K): CA 53.955 53.955 58.272 -4.317 RESID 115 (K): CB 31.633 31.633 32.804 -1.171 RESID 115 (K): H 7.248 7.248 8.029 -0.781 RESID 116 (S): N 115.794 115.794 113.254 2.540 RESID 116 (S): HA 4.503 4.503 4.236 0.267 RESID 116 (S): CA 57.848 57.848 59.376 -1.528 RESID 116 (S): CB 63.380 63.380 63.602 -0.222 RESID 116 (S): H 7.124 7.124 7.930 -0.806 RESID 117 (N): N 119.747 119.747 122.165 -2.418 RESID 117 (N): HA 4.522 4.522 4.616 -0.094 RESID 117 (N): CA 49.342 49.342 52.401 -3.059 RESID 117 (N): CB 35.282 35.282 39.206 -3.924 RESID 117 (N): H 8.457 8.457 8.007 0.450 RESID 118 (Q): N 117.591 117.591 118.539 -0.948 RESID 118 (Q): HA 3.777 3.777 3.901 -0.124 RESID 118 (Q): CA 57.184 57.184 59.484 -2.300 RESID 118 (Q): CB 31.541 31.541 28.154 3.386 RESID 118 (Q): H 8.418 8.418 8.635 -0.217 RESID 119 (D): N 119.281 119.281 119.270 0.011 RESID 119 (D): HA 4.290 4.290 4.385 -0.095 RESID 119 (D): CA 54.593 54.593 57.859 -3.267 RESID 119 (D): CB 38.903 38.903 40.144 -1.241 RESID 119 (D): H 7.973 7.973 8.447 -0.474 RESID 120 (H): N 118.871 118.871 118.542 0.329 RESID 120 (H): HA 4.340 4.340 4.044 0.296 RESID 120 (H): CA 55.758 55.758 58.662 -2.904 RESID 120 (H): CB 27.728 27.728 29.623 -1.895 RESID 120 (H): H 8.702 8.702 8.301 0.401 RESID 121 (K): N 120.739 120.739 119.297 1.442 RESID 121 (K): HA 3.768 3.768 3.949 -0.181 RESID 121 (K): CA 59.685 59.685 59.228 0.457 RESID 121 (K): CB 30.924 30.924 31.407 -0.483 RESID 121 (K): H 8.990 8.990 8.662 0.328 RESID 122 (E): N 117.889 117.889 120.260 -2.371 RESID 122 (E): HA 4.062 4.062 3.882 0.180 RESID 122 (E): CA 56.105 56.105 59.713 -3.608 RESID 122 (E): CB 26.691 26.691 29.525 -2.834 RESID 122 (E): H 7.615 7.615 7.748 -0.133 RESID 123 (K): N 119.139 119.139 117.915 1.224 RESID 123 (K): HA 3.959 3.959 4.118 -0.159 RESID 123 (K): CA 56.602 56.602 58.599 -1.997 RESID 123 (K): CB 30.223 30.223 31.950 -1.727 RESID 123 (K): H 7.550 7.550 7.643 -0.093 RESID 124 (I): N 123.103 123.103 119.448 3.655 RESID 124 (I): HA 3.226 3.226 3.506 -0.280 RESID 124 (I): CA 63.684 63.684 65.443 -1.759 RESID 124 (I): CB 34.743 34.743 37.427 -2.684 RESID 124 (I): H 8.356 8.356 7.739 0.617 RESID 125 (R): N 122.162 122.162 120.587 1.575 RESID 125 (R): HA 3.106 3.106 3.930 -0.824 RESID 125 (R): CA 58.024 58.024 59.457 -1.433 RESID 125 (R): CB 31.971 31.971 30.121 1.850 RESID 125 (R): H 7.988 7.988 7.974 0.014 RESID 126 (M): N 115.215 115.215 116.721 -1.506 RESID 126 (M): HA 3.973 3.973 4.062 -0.089 RESID 126 (M): CA 55.896 55.896 58.830 -2.933 RESID 126 (M): CB 29.856 29.856 32.035 -2.179 RESID 126 (M): H 7.455 7.455 7.839 -0.384 RESID 127 (L): N 122.351 122.351 121.595 0.756 RESID 127 (L): HA 3.552 3.552 3.833 -0.281 RESID 127 (L): CA 54.788 54.788 57.748 -2.961 RESID 127 (L): CB 39.278 39.278 41.212 -1.934 RESID 127 (L): H 7.479 7.479 7.893 -0.414 RESID 128 (L): HA 3.883 3.883 3.646 0.237 RESID 128 (L): CA 55.347 55.347 58.585 -3.238 RESID 128 (L): CB 38.809 38.809 41.460 -2.651 RESID 128 (L): H 7.841 7.841 7.977 -0.136 RESID 129 (D): N 116.915 116.915 119.671 -2.756 RESID 129 (D): HA 4.387 4.387 4.383 0.004 RESID 129 (D): CA 52.599 52.599 57.411 -4.812 RESID 129 (D): CB 37.866 37.866 40.738 -2.872 RESID 129 (D): H 7.034 7.034 7.842 -0.808 RESID 130 (I): N 124.155 124.155 120.050 4.105 RESID 130 (I): HA 3.643 3.643 3.675 -0.032 RESID 130 (I): CA 63.376 63.376 65.123 -1.747 RESID 130 (I): CB 34.784 34.784 37.753 -2.969 RESID 130 (I): H 7.671 7.671 7.676 -0.005 RESID 131 (W): N 125.421 125.421 120.391 5.030 RESID 131 (W): H 8.831 8.831 7.880 0.951 RESID 142 (L): HA 7.439 7.439 4.811 2.628 RESID 143 (N): HA 4.483 4.483 4.248 0.235 RESID 143 (N): CA 51.737 51.737 55.662 -3.925 RESID 144 (A): N 121.013 121.013 122.722 -1.709 RESID 144 (A): HA 4.104 4.104 3.991 0.113 RESID 144 (A): CA 52.678 52.678 54.775 -2.097 RESID 144 (A): CB 15.376 15.376 18.655 -3.279 RESID 144 (A): H 8.212 8.212 8.133 0.079 RESID 145 (I): N 117.646 117.646 115.567 2.079 RESID 145 (I): HA 3.828 3.828 3.623 0.205 RESID 145 (I): CA 58.344 58.344 62.831 -4.487 RESID 145 (I): CB 37.142 37.142 36.534 0.608 RESID 145 (I): H 7.183 7.183 7.801 -0.618 RESID 146 (R): N 121.150 121.150 120.708 0.442 RESID 146 (R): HA 3.902 3.902 3.707 0.195 RESID 146 (R): CA 58.465 58.465 58.264 0.201 RESID 146 (R): CB 27.783 27.783 29.740 -1.957 RESID 146 (R): H 8.477 8.477 7.423 1.054 RESID 147 (S): N 111.836 111.836 115.638 -3.802 RESID 147 (S): HA 4.162 4.162 4.159 0.003 RESID 147 (S): CA 58.642 58.642 58.795 -0.153 RESID 147 (S): CB 60.972 60.972 62.775 -1.802 RESID 147 (S): H 8.187 8.187 7.443 0.744 RESID 148 (K): N 118.675 118.675 127.447 -8.772 RESID 148 (K): HA 4.138 4.138 3.875 0.263 RESID 148 (K): CA 56.017 56.017 59.481 -3.464 RESID 148 (K): CB 31.780 31.780 32.002 -0.222 RESID 148 (K): H 7.837 7.837 8.442 -0.605 RESID 149 (C): N 113.256 113.256 118.343 -5.087 RESID 149 (C): HA 4.592 4.592 4.115 0.477 RESID 149 (C): CA 52.012 52.012 62.811 -10.799 RESID 149 (C): H 8.267 8.267 8.112 0.155 RESID 150 (F): N 116.623 116.623 120.181 -3.558 RESID 150 (F): HA 4.944 4.944 4.006 0.938 RESID 150 (F): CA 54.409 54.409 60.897 -6.488 RESID 150 (F): CB 37.053 37.053 37.393 -0.340 RESID 150 (F): H 7.373 7.373 8.692 -1.319 RESID 151 (A): N 122.583 122.583 121.560 1.023 RESID 151 (A): HA 4.179 4.179 3.824 0.355 RESID 151 (A): CA 50.641 50.641 55.366 -4.725 RESID 151 (A): CB 15.939 15.939 18.395 -2.456 RESID 151 (A): H 7.710 7.710 8.532 -0.822 RESID 152 (M): N 118.250 118.250 117.307 0.943 RESID 152 (M): HA 4.262 4.262 4.022 0.240 RESID 152 (M): CA 53.482 53.482 58.849 -5.367 RESID 152 (M): CB 30.488 30.488 32.210 -1.722 RESID 152 (M): H 8.086 8.086 8.053 0.033 RESID 153 (D): N 121.780 121.780 121.137 0.643 RESID 153 (D): HA 4.478 4.478 4.591 -0.113 RESID 153 (D): CA 51.626 51.626 57.145 -5.519 RESID 153 (D): CB 38.460 38.460 41.733 -3.273 RESID 153 (D): H 8.299 8.299 7.948 0.351 RESID 154 (L): N 122.337 122.337 118.124 4.213 RESID 154 (L): HA 4.108 4.108 4.043 0.065 RESID 154 (L): CA 52.853 52.853 57.582 -4.729 RESID 154 (L): CB 39.716 39.716 41.061 -1.345 RESID 154 (L): H 8.072 8.072 8.041 0.031 RESID 155 (E): N 119.995 119.995 115.857 4.138 RESID 155 (E): HA 3.995 3.995 4.059 -0.064 RESID 155 (E): CA 54.299 54.299 56.239 -1.940 RESID 155 (E): CB 27.634 27.634 30.115 -2.481 RESID 155 (E): H 8.151 8.151 8.422 -0.271 RESID 156 (H): N 118.980 118.980 120.711 -1.731 RESID 156 (H): HA 4.220 4.220 4.364 -0.144 RESID 156 (H): CA 53.443 53.443 56.679 -3.236 RESID 156 (H): H 8.007 8.007 7.695 0.312 RESID 157 (H): N 121.956 121.956 121.244 0.712 RESID 157 (H): HA 4.411 4.411 4.720 -0.309 RESID 157 (H): CA 53.252 53.252 53.889 -0.637 RESID 157 (H): H 8.580 8.580 8.368 0.212 RESID 158 (H): N 125.474 125.474 118.312 7.162 RESID 158 (H): CA 54.628 54.628 56.334 -1.706 RESID 158 (H): H 7.906 7.906 8.299 -0.393 N HA C CA CB H RESID 5 (D): 4.417 -0.489 ----- -0.090 -1.533 0.196 RESID 6 (D): 0.132 -0.234 ----- -2.118 -3.785 0.993 RESID 7 (F): 2.946 -0.218 ----- -2.499 -2.634 -0.618 RESID 8 (Q): -3.033 -0.029 ----- -4.140 -3.476 -0.245 RESID 9 (N): -0.117 -0.010 ----- -2.824 -2.207 0.057 RESID 10 (F): 3.434 -0.160 ----- -2.064 -2.997 -0.064 RESID 11 (V): 0.075 -0.145 ----- -2.247 -1.216 -0.342 RESID 12 (A): -1.917 0.082 ----- -3.188 -2.274 -0.321 RESID 13 (T): 0.160 -0.155 ----- -2.682 -3.448 -0.163 RESID 14 (L): 4.650 0.080 ----- -2.408 -2.270 0.539 RESID 15 (E): -2.152 -0.051 ----- -3.307 -2.084 -0.008 RESID 16 (S): -0.078 -0.018 ----- -2.644 -2.715 -0.385 RESID 17 (F): 1.825 -0.334 ----- -1.514 -2.069 -0.015 RESID 18 (K): -1.842 -0.055 ----- -1.729 -2.523 -0.159 RESID 19 (D): -3.061 0.103 ----- -3.503 -2.381 -0.404 RESID 20 (L): -0.630 0.151 ----- -3.769 ----- -0.295 RESID 21 (K): 3.551 -0.153 ----- 0.512 1.731 0.605 RESID 22 (S): -4.797 0.243 ----- -3.320 -0.333 0.064 RESID 23 (G): -1.769 ----- ----- -1.012 ----- -1.881 RESID 24 (I): -0.296 0.773 ----- -1.976 2.534 -0.034 RESID 25 (S): -0.027 0.453 ----- -5.157 -2.418 -2.616 RESID 26 (G): 5.341 ----- ----- -2.009 ----- -0.507 RESID 27 (S): 3.834 0.276 ----- -3.499 -0.888 1.506 RESID 28 (R): 3.205 0.003 ----- -2.410 -1.417 0.523 RESID 29 (I): 1.100 0.178 ----- -0.543 -1.672 1.165 RESID 30 (K): 4.186 0.146 ----- -2.492 -2.790 0.170 RESID 31 (K): 1.131 0.020 ----- -1.393 -1.867 -0.309 RESID 32 (L): -1.342 -0.091 ----- -2.984 -1.695 0.111 RESID 33 (T): 1.230 -0.319 ----- -2.530 -1.949 -0.291 RESID 34 (T): 0.743 -0.162 ----- -1.807 -1.968 0.649 RESID 35 (Y): -2.387 0.291 ----- -1.634 -2.031 -0.575 RESID 36 (A): -0.325 0.107 ----- -1.850 -3.748 0.266 RESID 37 (L): 3.205 0.158 ----- -2.698 -0.664 0.258 RESID 38 (D): 1.253 0.211 ----- -3.882 -2.202 -0.543 RESID 39 (H): 0.676 -0.018 ----- -2.255 -4.574 -0.483 RESID 40 (I): -0.472 -0.446 ----- 1.813 -1.203 -0.634 RESID 41 (D): -3.274 -0.380 ----- -0.248 -3.645 -0.047 RESID 42 (I): 1.249 0.116 ----- -2.038 -3.438 0.199 RESID 43 (E): -1.949 -0.103 ----- -2.908 -4.766 0.084 RESID 44 (S): -2.320 -0.197 ----- -2.608 -3.052 0.189 RESID 45 (K): 1.184 0.008 ----- -2.810 -1.123 -1.081 RESID 46 (I): -0.628 -0.506 ----- -1.856 -0.816 -0.656 RESID 47 (I): -0.839 0.133 ----- -5.541 -4.301 1.173 RESID 48 (S): -2.584 -0.131 ----- -2.666 -2.939 -1.310 RESID 49 (L): -3.263 -0.002 ----- -2.705 -2.330 -0.814 RESID 50 (I): -2.117 0.545 ----- -2.308 ----- 0.188 RESID 51 (I): 2.696 -0.185 ----- -1.915 -2.050 -0.057 RESID 52 (D): 0.196 -0.059 ----- -3.353 -3.163 -0.345 RESID 53 (Y): -2.040 -0.110 ----- -1.525 -2.641 -0.529 RESID 54 (S): -5.077 0.162 ----- -2.399 -1.196 -0.908 RESID 55 (R): -5.903 0.550 ----- -1.451 -1.175 0.382 RESID 56 (L): -2.642 0.174 ----- -3.794 -1.241 0.018 RESID 57 (C): 1.429 -0.010 ----- -5.316 -5.661 0.305 RESID 58 (P): ----- -0.047 ----- -4.494 -1.784 ----- RESID 59 (D): 6.520 -0.353 ----- -2.210 -2.572 0.004 RESID 60 (S): -5.470 0.256 ----- -3.928 -0.926 -0.380 RESID 61 (H): 2.027 0.527 ----- -4.163 0.692 -0.430 RESID 62 (K): 2.708 0.446 ----- -3.075 -1.292 0.768 RESID 63 (L): -2.095 -0.245 ----- -0.494 -3.033 0.963 RESID 64 (G): -0.300 ----- ----- -2.391 ----- 0.127 RESID 65 (S): -0.857 -0.145 ----- -2.681 4.333 -0.112 RESID 66 (L): 1.293 0.284 ----- -4.087 -3.590 -0.132 RESID 67 (Y): 4.244 0.298 ----- -6.861 -3.297 0.174 RESID 68 (I): 0.272 -0.410 ----- -1.463 -1.974 -0.352 RESID 69 (I): -1.064 -0.173 ----- -2.453 -1.603 -1.664 RESID 70 (D): -2.186 -0.202 ----- -2.542 0.190 0.695 RESID 71 (S): -6.743 -0.063 ----- -2.809 -1.778 -0.144 RESID 72 (I): -4.717 -0.294 ----- -1.178 -1.487 0.163 RESID 73 (G): -0.096 ----- ----- -2.175 ----- 0.424 RESID 74 (R): -4.432 0.148 ----- -0.441 -2.460 0.682 RESID 75 (A): 1.717 0.226 ----- -2.383 -3.045 -0.192 RESID 76 (Y): 0.341 0.336 ----- -5.069 -3.764 0.071 RESID 77 (L): 3.225 -0.006 ----- -2.747 -0.781 0.179 RESID 78 (D): 1.700 0.070 ----- -2.917 -2.729 -0.213 RESID 79 (E): 1.229 0.026 ----- -2.613 -1.940 -0.665 RESID 80 (T): -3.512 -0.136 ----- -2.534 -1.379 0.143 RESID 81 (R): -0.690 -0.023 ----- -3.413 ----- -0.778 RESID 82 (S): -1.768 0.131 ----- -4.605 8.688 -0.418 RESID 83 (N): 4.423 -0.027 ----- -2.823 ----- 0.256 RESID 84 (S): 3.386 0.232 ----- -2.845 ----- -0.197 RESID 85 (N): 0.178 -0.248 ----- -2.502 ----- 0.221 RESID 86 (S): -1.362 -0.264 ----- -2.447 ----- -0.318 RESID 87 (S): 1.571 -0.539 ----- -2.333 ----- -0.113 RESID 88 (S): 5.512 ----- ----- -4.879 ----- 0.510 RESID 89 (N): -4.373 ----- ----- 5.846 ----- -0.152 RESID 90 (K): 8.732 ----- ----- -1.097 ----- -0.504 RESID 91 (P): ----- -0.676 ----- -1.695 -3.824 ----- RESID 92 (G): 7.313 ----- ----- -2.523 ----- 1.742 RESID 93 (T): -5.150 -0.533 ----- -3.567 0.306 -0.127 RESID 94 (C): 1.682 -0.406 ----- -3.362 -2.030 0.230 RESID 95 (A): -2.501 0.009 ----- -3.033 -2.032 -0.089 RESID 96 (H): -1.189 -0.002 ----- -1.688 -2.522 -0.819 RESID 97 (A): 0.772 -0.280 ----- -2.258 -0.941 -0.538 RESID 98 (I): -3.506 0.088 ----- -3.269 -1.934 -0.675 RESID 99 (N): 2.051 0.019 ----- -2.341 -1.867 0.034 RESID 100 (T): 0.752 -0.296 ----- -2.458 -2.683 0.182 RESID 101 (L): ----- -0.238 ----- -3.702 -0.450 -0.622 RESID 102 (G): 1.841 ----- ----- -1.446 ----- 0.194 RESID 103 (E): -3.215 -0.295 ----- -2.272 -2.604 -0.442 RESID 104 (V): -3.307 0.246 ----- -4.536 -2.883 -0.737 RESID 105 (I): 1.155 0.072 ----- -5.855 -2.610 -1.517 RESID 106 (Q): 2.647 -0.279 ----- -0.813 -0.414 -0.122 RESID 107 (E): 0.762 -0.256 ----- -2.097 -2.337 -0.329 RESID 108 (L): -4.753 -0.071 ----- -3.093 -3.195 0.399 RESID 109 (L): -0.417 0.001 ----- -3.218 -0.416 0.216 RESID 110 (S): -0.423 -0.046 ----- -1.781 -1.520 -0.097 RESID 111 (D): -3.348 0.091 ----- -2.804 -0.616 -0.410 RESID 112 (A): -5.575 -0.238 ----- -2.582 -0.888 -0.252 RESID 113 (I): -0.108 -0.460 ----- -1.003 -1.266 0.307 RESID 114 (A): -2.654 -0.015 ----- -2.104 -2.178 -0.515 RESID 115 (K): -4.774 0.098 ----- -4.317 -1.171 -0.781 RESID 116 (S): 2.540 0.267 ----- -1.528 -0.222 -0.806 RESID 117 (N): -2.418 -0.094 ----- -3.059 -3.924 0.450 RESID 118 (Q): -0.948 -0.124 ----- -2.300 3.386 -0.217 RESID 119 (D): 0.011 -0.095 ----- -3.267 -1.241 -0.474 RESID 120 (H): 0.329 0.296 ----- -2.904 -1.895 0.401 RESID 121 (K): 1.442 -0.181 ----- 0.457 -0.483 0.328 RESID 122 (E): -2.371 0.180 ----- -3.608 -2.834 -0.133 RESID 123 (K): 1.224 -0.159 ----- -1.997 -1.727 -0.093 RESID 124 (I): 3.655 -0.280 ----- -1.759 -2.684 0.617 RESID 125 (R): 1.575 -0.824 ----- -1.433 1.850 0.014 RESID 126 (M): -1.506 -0.089 ----- -2.933 -2.179 -0.384 RESID 127 (L): 0.756 -0.281 ----- -2.961 -1.934 -0.414 RESID 128 (L): ----- 0.237 ----- -3.238 -2.651 -0.136 RESID 129 (D): -2.756 0.004 ----- -4.812 -2.872 -0.808 RESID 130 (I): 4.105 -0.032 ----- -1.747 -2.969 -0.005 RESID 131 (W): 5.030 ----- ----- ----- ----- 0.951 RESID 142 (L): ----- 2.628 ----- ----- ----- ----- RESID 143 (N): ----- 0.235 ----- -3.925 ----- ----- RESID 144 (A): -1.709 0.113 ----- -2.097 -3.279 0.079 RESID 145 (I): 2.079 0.205 ----- -4.487 0.608 -0.618 RESID 146 (R): 0.442 0.195 ----- 0.201 -1.957 1.054 RESID 147 (S): -3.802 0.003 ----- -0.153 -1.802 0.744 RESID 148 (K): -8.772 0.263 ----- -3.464 -0.222 -0.605 RESID 149 (C): -5.087 0.477 ----- -10.799 ----- 0.155 RESID 150 (F): -3.558 0.938 ----- -6.488 -0.340 -1.319 RESID 151 (A): 1.023 0.355 ----- -4.725 -2.456 -0.822 RESID 152 (M): 0.943 0.240 ----- -5.367 -1.722 0.033 RESID 153 (D): 0.643 -0.113 ----- -5.519 -3.273 0.351 RESID 154 (L): 4.213 0.065 ----- -4.729 -1.345 0.031 RESID 155 (E): 4.138 -0.064 ----- -1.940 -2.481 -0.271 RESID 156 (H): -1.731 -0.144 ----- -3.236 ----- 0.312 RESID 157 (H): 0.712 -0.309 ----- -0.637 ----- 0.212 RESID 158 (H): 7.162 ----- ----- -1.706 ----- -0.393 DATA CS_STAT_INFO N RMS: 3.083 ppm Count: 138 Average Difference: 0.059 +/- 3.093 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 146 Average Difference: -0.004 +/- 0.357 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: 3.169 ppm Count: 143 Average Difference: 2.676 +/- 1.704 ppm DATA CS_STAT_INFO CB RMS: 2.518 ppm Count: 120 Average Difference: 1.788 +/- 1.780 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 140 Average Difference: 0.107 +/- 0.609 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (D): HA 4.315 4.315 4.477 -0.162 RESID 4 (D): CA 51.714 51.714 56.099 -4.385 RESID 5 (D): N 120.880 120.880 118.570 2.310 RESID 5 (D): HA 4.454 4.454 4.989 -0.535 RESID 5 (D): CA 52.575 52.575 53.265 -0.690 RESID 5 (D): CB 38.724 38.724 41.615 -2.891 RESID 5 (D): H 8.277 8.277 7.879 0.398 RESID 6 (D): N 120.876 120.876 120.397 0.479 RESID 6 (D): HA 4.482 4.482 4.756 -0.274 RESID 6 (D): CA 52.962 52.962 52.775 0.188 RESID 6 (D): CB 38.558 38.558 43.225 -4.667 RESID 6 (D): H 8.497 8.497 7.711 0.786 RESID 7 (F): N 122.789 122.789 120.261 2.528 RESID 7 (F): HA 4.109 4.109 4.201 -0.092 RESID 7 (F): CA 58.870 58.870 61.386 -2.515 RESID 7 (F): CB 36.667 36.667 39.462 -2.795 RESID 7 (F): H 8.337 8.337 8.962 -0.625 RESID 8 (Q): N 116.255 116.255 119.356 -3.101 RESID 8 (Q): HA 3.749 3.749 3.790 -0.041 RESID 8 (Q): CA 55.726 55.726 59.529 -3.803 RESID 8 (Q): CB 24.788 24.788 28.028 -3.240 RESID 8 (Q): H 8.488 8.488 8.622 -0.134 RESID 9 (N): N 118.242 118.242 118.092 0.150 RESID 9 (N): HA 4.314 4.314 4.294 0.020 RESID 9 (N): CA 53.575 53.575 56.306 -2.731 RESID 9 (N): CB 36.253 36.253 38.296 -2.043 RESID 9 (N): H 7.801 7.801 7.737 0.064 RESID 10 (F): N 124.982 124.982 121.250 3.732 RESID 10 (F): HA 3.454 3.454 3.722 -0.268 RESID 10 (F): CA 58.994 58.994 61.163 -2.168 RESID 10 (F): CB 35.035 35.035 38.339 -3.304 RESID 10 (F): H 6.924 6.924 6.861 0.063 RESID 11 (V): N 118.513 118.513 118.471 0.042 RESID 11 (V): HA 2.834 2.834 3.023 -0.189 RESID 11 (V): CA 64.231 64.231 66.441 -2.210 RESID 11 (V): CB 30.078 30.078 31.235 -1.157 RESID 11 (V): H 7.448 7.448 7.815 -0.367 RESID 12 (A): N 119.214 119.214 121.018 -1.804 RESID 12 (A): HA 3.884 3.884 3.796 0.088 RESID 12 (A): CA 52.426 52.426 55.603 -3.177 RESID 12 (A): CB 15.649 15.649 17.922 -2.273 RESID 12 (A): H 8.028 8.028 8.351 -0.323 RESID 13 (T): N 116.435 116.435 116.282 0.153 RESID 13 (T): HA 3.624 3.624 3.772 -0.148 RESID 13 (T): CA 64.041 64.041 66.775 -2.733 RESID 13 (T): CB 65.118 65.118 68.533 -3.415 RESID 13 (T): H 7.638 7.638 7.654 -0.016 RESID 14 (L): N 126.284 126.284 121.601 4.683 RESID 14 (L): HA 3.630 3.630 3.554 0.076 RESID 14 (L): CA 55.487 55.487 57.935 -2.448 RESID 14 (L): CB 38.852 38.852 41.214 -2.362 RESID 14 (L): H 7.975 7.975 7.372 0.603 RESID 15 (E): N 116.145 116.145 118.415 -2.270 RESID 15 (E): HA 3.817 3.817 3.876 -0.059 RESID 15 (E): CA 56.394 56.394 59.791 -3.397 RESID 15 (E): CB 26.908 26.908 29.045 -2.137 RESID 15 (E): H 8.503 8.503 8.507 -0.004 RESID 16 (S): N 114.452 114.452 114.543 -0.091 RESID 16 (S): HA 4.196 4.196 4.216 -0.020 RESID 16 (S): CA 58.515 58.515 61.023 -2.508 RESID 16 (S): CB 60.155 60.155 62.818 -2.663 RESID 16 (S): H 7.643 7.643 8.074 -0.431 RESID 17 (F): N 124.020 124.020 121.949 2.071 RESID 17 (F): HA 3.824 3.824 4.119 -0.295 RESID 17 (F): CA 59.335 59.335 60.831 -1.496 RESID 17 (F): CB 36.854 36.854 38.884 -2.030 RESID 17 (F): H 8.082 8.082 7.973 0.109 RESID 18 (K): N 116.570 116.570 118.024 -1.454 RESID 18 (K): HA 3.947 3.947 3.900 0.047 RESID 18 (K): CA 56.855 56.855 59.057 -2.202 RESID 18 (K): CB 29.452 29.452 31.633 -2.181 RESID 18 (K): H 7.849 7.849 7.766 0.083 RESID 19 (D): N 116.332 116.332 119.245 -2.913 RESID 19 (D): HA 4.539 4.539 4.454 0.085 RESID 19 (D): CA 52.157 52.157 55.842 -3.685 RESID 19 (D): CB 38.703 38.703 41.252 -2.549 RESID 19 (D): H 7.276 7.276 7.682 -0.406 RESID 20 (L): N 119.769 119.769 120.120 -0.351 RESID 20 (L): HA 4.399 4.399 4.230 0.169 RESID 20 (L): CA 50.999 50.999 54.675 -3.676 RESID 20 (L): H 7.226 7.226 7.567 -0.341 RESID 21 (K): N 126.041 126.041 122.274 3.767 RESID 21 (K): HA 4.063 4.063 4.212 -0.149 RESID 21 (K): CA 56.849 56.849 56.234 0.615 RESID 21 (K): CB 31.634 31.634 29.892 1.742 RESID 21 (K): H 9.203 9.203 8.524 0.679 RESID 22 (S): N 109.885 109.885 115.045 -5.160 RESID 22 (S): HA 4.322 4.322 4.166 0.156 RESID 22 (S): CA 55.254 55.254 58.892 -3.638 RESID 22 (S): CB 62.254 62.254 62.293 -0.039 RESID 22 (S): H 8.607 8.607 8.614 -0.007 RESID 23 (G): N 106.286 106.286 108.380 -2.094 RESID 23 (G): CA 43.980 43.980 44.898 -0.917 RESID 23 (G): H 6.619 6.619 8.513 -1.894 RESID 24 (I): N 118.883 118.883 119.222 -0.339 RESID 24 (I): HA 3.984 3.984 2.999 0.985 RESID 24 (I): CA 59.167 59.167 60.932 -1.765 RESID 24 (I): CB 39.646 39.646 37.205 2.441 RESID 24 (I): H 7.929 7.929 7.873 0.056 RESID 25 (S): N 117.952 117.952 118.076 -0.124 RESID 25 (S): HA 5.093 5.093 4.647 0.446 RESID 25 (S): CA 52.534 52.534 58.183 -5.649 RESID 25 (S): CB 61.938 61.938 64.545 -2.607 RESID 25 (S): H 5.660 5.660 8.173 -2.513 RESID 26 (G): N 120.266 120.266 113.325 6.941 RESID 26 (G): CA 45.487 45.487 47.046 -1.559 RESID 26 (G): H 8.596 8.596 9.096 -0.500 RESID 27 (S): N 120.500 120.500 117.170 3.330 RESID 27 (S): HA 4.410 4.410 4.093 0.317 RESID 27 (S): CA 58.793 58.793 61.705 -2.912 RESID 27 (S): CB 62.224 62.224 63.090 -0.866 RESID 27 (S): H 9.846 9.846 8.097 1.749 RESID 28 (R): N 123.779 123.779 120.445 3.334 RESID 28 (R): HA 3.885 3.885 3.928 -0.043 RESID 28 (R): CA 56.840 56.840 59.166 -2.326 RESID 28 (R): CB 28.114 28.114 29.541 -1.427 RESID 28 (R): H 8.034 8.034 7.566 0.468 RESID 29 (I): N 120.700 120.700 119.505 1.195 RESID 29 (I): HA 3.472 3.472 3.325 0.147 RESID 29 (I): CA 64.629 64.629 64.997 -0.368 RESID 29 (I): CB 35.668 35.668 37.134 -1.466 RESID 29 (I): H 8.374 8.374 7.228 1.146 RESID 30 (K): N 124.209 124.209 120.155 4.054 RESID 30 (K): HA 4.028 4.028 3.890 0.138 RESID 30 (K): CA 57.401 57.401 59.526 -2.125 RESID 30 (K): CB 29.280 29.280 31.888 -2.608 RESID 30 (K): H 8.231 8.231 7.999 0.232 RESID 31 (K): N 120.422 120.422 119.283 1.139 RESID 31 (K): HA 4.038 4.038 4.068 -0.030 RESID 31 (K): CA 57.618 57.618 58.926 -1.308 RESID 31 (K): CB 30.169 30.169 31.976 -1.807 RESID 31 (K): H 7.449 7.449 7.708 -0.259 RESID 32 (L): N 118.348 118.348 119.310 -0.962 RESID 32 (L): HA 4.061 4.061 4.085 -0.024 RESID 32 (L): CA 55.410 55.410 58.727 -3.317 RESID 32 (L): CB 39.782 39.782 41.299 -1.517 RESID 32 (L): H 8.186 8.186 8.045 0.141 RESID 33 (T): N 116.500 116.500 115.068 1.432 RESID 33 (T): HA 3.662 3.662 3.977 -0.315 RESID 33 (T): CA 64.726 64.726 66.928 -2.202 RESID 33 (T): CB 66.097 66.097 67.843 -1.746 RESID 33 (T): H 8.066 8.066 8.389 -0.323 RESID 34 (T): N 119.029 119.029 118.325 0.704 RESID 34 (T): HA 3.759 3.759 3.883 -0.124 RESID 34 (T): CA 64.291 64.291 66.577 -2.286 RESID 34 (T): CB 66.733 66.733 68.975 -2.242 RESID 34 (T): H 8.685 8.685 8.026 0.659 RESID 35 (Y): N 120.298 120.298 122.425 -2.127 RESID 35 (Y): HA 4.202 4.202 4.100 0.102 RESID 35 (Y): CA 60.154 60.154 61.882 -1.728 RESID 35 (Y): CB 36.010 36.010 38.288 -2.279 RESID 35 (Y): H 7.663 7.663 8.287 -0.624 RESID 36 (A): N 121.480 121.480 122.070 -0.590 RESID 36 (A): HA 3.912 3.912 4.034 -0.122 RESID 36 (A): CA 53.136 53.136 55.098 -1.962 RESID 36 (A): CB 14.873 14.873 18.392 -3.519 RESID 36 (A): H 8.543 8.543 8.563 -0.020 RESID 37 (L): N 120.767 120.767 119.128 1.639 RESID 37 (L): HA 4.103 4.103 3.918 0.185 RESID 37 (L): CA 54.840 54.840 58.404 -3.564 RESID 37 (L): CB 40.182 40.182 41.941 -1.759 RESID 37 (L): H 8.351 8.351 8.113 0.238 RESID 38 (D): N 119.008 119.008 116.922 2.086 RESID 38 (D): HA 4.456 4.456 4.223 0.233 RESID 38 (D): CA 52.140 52.140 56.173 -4.033 RESID 38 (D): CB 38.899 38.899 41.127 -2.228 RESID 38 (D): H 7.557 7.557 8.033 -0.476 RESID 39 (H): N 118.142 118.142 117.491 0.651 RESID 39 (H): HA 4.625 4.625 4.702 -0.077 RESID 39 (H): CA 52.146 52.146 54.556 -2.410 RESID 39 (H): CB 25.506 25.506 29.140 -3.634 RESID 39 (H): H 7.094 7.094 7.924 -0.830 RESID 40 (I): N 121.885 121.885 122.848 -0.963 RESID 40 (I): HA 3.426 3.426 3.946 -0.520 RESID 40 (I): CA 62.593 62.593 61.610 0.983 RESID 40 (I): CB 36.173 36.173 37.262 -1.089 RESID 40 (I): H 7.630 7.630 8.274 -0.644 RESID 41 (D): N 114.814 114.814 118.631 -3.817 RESID 41 (D): HA 4.186 4.186 4.598 -0.412 RESID 41 (D): CA 54.016 54.016 54.165 -0.149 RESID 41 (D): CB 36.836 36.836 40.285 -3.449 RESID 41 (D): H 8.433 8.433 8.504 -0.071 RESID 42 (I): N 113.793 113.793 112.678 1.115 RESID 42 (I): HA 4.712 4.712 4.582 0.130 RESID 42 (I): CA 58.241 58.241 60.475 -2.235 RESID 42 (I): CB 34.896 34.896 38.556 -3.660 RESID 42 (I): H 7.447 7.447 7.236 0.211 RESID 43 (E): N 120.845 120.845 123.054 -2.209 RESID 43 (E): HA 4.046 4.046 4.076 -0.030 RESID 43 (E): CA 56.768 56.768 59.577 -2.809 RESID 43 (E): CB 24.017 24.017 28.512 -4.495 RESID 43 (E): H 8.195 8.195 7.930 0.265 RESID 44 (S): N 113.781 113.781 116.267 -2.486 RESID 44 (S): HA 3.944 3.944 4.081 -0.137 RESID 44 (S): CA 59.590 59.590 61.901 -2.311 RESID 44 (S): CB 59.878 59.878 62.676 -2.799 RESID 44 (S): H 8.728 8.728 8.562 0.166 RESID 45 (K): N 121.258 121.258 121.514 -0.256 RESID 45 (K): HA 4.079 4.079 3.988 0.091 RESID 45 (K): CA 56.190 56.190 58.737 -2.547 RESID 45 (K): CB 30.477 30.477 31.152 -0.675 RESID 45 (K): H 7.329 7.329 8.187 -0.858 RESID 46 (I): N 121.022 121.022 121.631 -0.609 RESID 46 (I): HA 3.363 3.363 3.618 -0.255 RESID 46 (I): CA 63.257 63.257 64.988 -1.731 RESID 46 (I): CB 36.892 36.892 37.617 -0.725 RESID 46 (I): H 7.360 7.360 7.968 -0.608 RESID 47 (I): N 118.543 118.543 119.222 -0.679 RESID 47 (I): HA 3.739 3.739 3.631 0.108 RESID 47 (I): CA 58.657 58.657 64.101 -5.444 RESID 47 (I): CB 32.128 32.128 36.495 -4.367 RESID 47 (I): H 9.378 9.378 8.099 1.279 RESID 48 (S): N 113.001 113.001 115.597 -2.596 RESID 48 (S): HA 4.016 4.016 4.117 -0.101 RESID 48 (S): CA 59.574 59.574 62.000 -2.426 RESID 48 (S): CB 60.341 60.341 63.206 -2.865 RESID 48 (S): H 7.382 7.382 8.636 -1.254 RESID 49 (L): N 120.059 120.059 123.235 -3.176 RESID 49 (L): HA 4.170 4.170 4.174 -0.004 RESID 49 (L): CA 55.666 55.666 58.462 -2.796 RESID 49 (L): CB 39.750 39.750 42.083 -2.333 RESID 49 (L): H 7.477 7.477 8.268 -0.791 RESID 50 (I): N 115.429 115.429 117.583 -2.154 RESID 50 (I): HA 4.093 4.093 3.518 0.575 RESID 50 (I): CA 62.804 62.804 65.053 -2.249 RESID 50 (I): H 8.081 8.081 7.874 0.207 RESID 51 (I): N 125.106 125.106 121.989 3.117 RESID 51 (I): HA 3.455 3.455 3.592 -0.137 RESID 51 (I): CA 64.148 64.148 66.148 -2.000 RESID 51 (I): CB 35.719 35.719 37.623 -1.904 RESID 51 (I): H 8.194 8.194 7.950 0.244 RESID 52 (D): N 119.519 119.519 119.807 -0.288 RESID 52 (D): HA 4.244 4.244 4.356 -0.112 RESID 52 (D): CA 54.984 54.984 57.865 -2.881 RESID 52 (D): CB 37.865 37.865 40.861 -2.996 RESID 52 (D): H 7.850 7.850 8.320 -0.470 RESID 53 (Y): N 118.402 118.402 120.044 -1.642 RESID 53 (Y): HA 3.892 3.892 4.187 -0.295 RESID 53 (Y): CA 59.745 59.745 61.251 -1.506 RESID 53 (Y): CB 35.864 35.864 38.520 -2.656 RESID 53 (Y): H 8.260 8.260 8.810 -0.550 RESID 54 (S): N 111.626 111.626 115.383 -3.757 RESID 54 (S): HA 4.058 4.058 4.313 -0.255 RESID 54 (S): CA 58.733 58.733 61.208 -2.475 RESID 54 (S): CB 62.430 62.430 63.364 -0.934 RESID 54 (S): H 7.316 7.316 8.016 -0.700 RESID 55 (R): N 114.937 114.937 122.004 -7.067 RESID 55 (R): HA 4.172 4.172 4.083 0.089 RESID 55 (R): CA 56.273 56.273 58.083 -1.810 RESID 55 (R): CB 28.250 28.250 29.201 -0.951 RESID 55 (R): H 7.901 7.901 7.715 0.186 RESID 56 (L): N 116.307 116.307 119.806 -3.499 RESID 56 (L): HA 4.203 4.203 3.983 0.220 RESID 56 (L): CA 52.800 52.800 57.018 -4.218 RESID 56 (L): CB 40.868 40.868 42.134 -1.266 RESID 56 (L): H 7.802 7.802 8.234 -0.432 RESID 57 (C): N 119.062 119.062 114.506 4.556 RESID 57 (C): HA 4.240 4.240 4.415 -0.175 RESID 57 (C): CA 53.750 53.750 56.797 -3.047 RESID 57 (C): CB 22.076 22.076 27.312 -5.236 RESID 57 (C): H 7.717 7.717 7.328 0.389 RESID 58 (P): HA 4.345 4.345 4.447 -0.102 RESID 58 (P): CA 60.482 60.482 62.733 -2.251 RESID 58 (P): CB 30.160 30.160 32.580 -2.420 RESID 59 (D): N 123.671 123.671 118.365 5.306 RESID 59 (D): HA 3.917 3.917 4.208 -0.291 RESID 59 (D): CA 55.814 55.814 58.017 -2.203 RESID 59 (D): CB 36.924 36.924 39.411 -2.487 RESID 59 (D): H 8.696 8.696 8.705 -0.009 RESID 60 (S): N 110.600 110.600 116.924 -6.324 RESID 60 (S): HA 4.103 4.103 4.175 -0.072 RESID 60 (S): CA 57.379 57.379 61.922 -4.543 RESID 60 (S): CB 61.562 61.562 62.590 -1.028 RESID 60 (S): H 8.119 8.119 8.516 -0.397 RESID 61 (H): N 122.391 122.391 120.092 2.299 RESID 61 (H): HA 4.633 4.633 4.427 0.206 RESID 61 (H): CA 54.714 54.714 58.305 -3.591 RESID 61 (H): CB 29.942 29.942 28.909 1.033 RESID 61 (H): H 8.123 8.123 8.060 0.063 RESID 62 (K): N 121.665 121.665 120.715 0.950 RESID 62 (K): HA 3.695 3.695 3.999 -0.304 RESID 62 (K): CA 55.760 55.760 59.613 -3.853 RESID 62 (K): CB 30.296 30.296 32.135 -1.839 RESID 62 (K): H 7.512 7.512 8.211 -0.699 RESID 63 (L): N 117.792 117.792 120.244 -2.452 RESID 63 (L): HA 3.458 3.458 3.846 -0.388 RESID 63 (L): CA 56.625 56.625 57.582 -0.957 RESID 63 (L): CB 38.049 38.049 41.298 -3.249 RESID 63 (L): H 8.136 8.136 8.503 -0.367 RESID 64 (G): N 105.340 105.340 105.813 -0.473 RESID 64 (G): CA 45.547 45.547 47.885 -2.338 RESID 64 (G): H 8.616 8.616 7.951 0.665 RESID 65 (S): N 117.745 117.745 118.729 -0.984 RESID 65 (S): HA 4.265 4.265 4.094 0.171 RESID 65 (S): CA 58.998 58.998 61.999 -3.001 RESID 65 (S): CB 67.350 67.350 62.977 4.373 RESID 65 (S): H 7.894 7.894 8.813 -0.919 RESID 66 (L): N 124.161 124.161 123.589 0.572 RESID 66 (L): HA 4.301 4.301 3.945 0.356 RESID 66 (L): CA 54.055 54.055 58.106 -4.051 RESID 66 (L): CB 38.107 38.107 41.786 -3.679 RESID 66 (L): H 7.407 7.407 7.984 -0.577 RESID 67 (Y): N 121.466 121.466 117.552 3.914 RESID 67 (Y): HA 4.544 4.544 4.216 0.328 RESID 67 (Y): CA 53.439 53.439 61.101 -7.662 RESID 67 (Y): CB 34.181 34.181 37.589 -3.408 RESID 67 (Y): H 8.001 8.001 7.598 0.403 RESID 68 (I): N 121.357 121.357 120.422 0.935 RESID 68 (I): HA 3.235 3.235 3.604 -0.369 RESID 68 (I): CA 64.382 64.382 65.730 -1.348 RESID 68 (I): CB 36.080 36.080 37.925 -1.845 RESID 68 (I): H 7.811 7.811 7.815 -0.004 RESID 69 (I): N 117.955 117.955 119.793 -1.838 RESID 69 (I): HA 3.349 3.349 3.573 -0.224 RESID 69 (I): CA 63.413 63.413 65.945 -2.532 RESID 69 (I): CB 35.919 35.919 37.608 -1.690 RESID 69 (I): H 6.886 6.886 8.415 -1.529 RESID 70 (D): N 118.932 118.932 120.321 -1.389 RESID 70 (D): HA 4.396 4.396 4.430 -0.034 RESID 70 (D): CA 56.035 56.035 58.071 -2.036 RESID 70 (D): CB 41.589 41.589 41.039 0.550 RESID 70 (D): H 9.100 9.100 8.317 0.783 RESID 71 (S): N 110.354 110.354 116.049 -5.695 RESID 71 (S): HA 4.104 4.104 4.101 0.003 RESID 71 (S): CA 58.746 58.746 61.608 -2.862 RESID 71 (S): CB 61.136 61.136 63.183 -2.047 RESID 71 (S): H 7.938 7.938 7.847 0.091 RESID 72 (I): N 117.565 117.565 122.312 -4.747 RESID 72 (I): HA 3.265 3.265 3.501 -0.236 RESID 72 (I): CA 63.649 63.649 64.679 -1.030 RESID 72 (I): CB 35.764 35.764 37.217 -1.453 RESID 72 (I): H 7.912 7.912 7.838 0.074 RESID 73 (G): N 107.350 107.350 107.690 -0.340 RESID 73 (G): CA 44.747 44.747 46.754 -2.007 RESID 73 (G): H 8.847 8.847 8.504 0.343 RESID 74 (R): N 118.068 118.068 122.243 -4.175 RESID 74 (R): HA 3.950 3.950 3.682 0.268 RESID 74 (R): CA 59.172 59.172 59.589 -0.417 RESID 74 (R): CB 27.672 27.672 30.114 -2.442 RESID 74 (R): H 8.705 8.705 7.909 0.796 RESID 75 (A): N 123.817 123.817 121.892 1.925 RESID 75 (A): HA 4.216 4.216 4.077 0.139 RESID 75 (A): CA 52.862 52.862 55.096 -2.234 RESID 75 (A): CB 15.401 15.401 18.160 -2.759 RESID 75 (A): H 7.673 7.673 7.791 -0.118 RESID 76 (Y): N 119.918 119.918 118.745 1.173 RESID 76 (Y): HA 4.537 4.537 4.140 0.397 RESID 76 (Y): CA 55.093 55.093 59.970 -4.877 RESID 76 (Y): CB 33.803 33.803 37.687 -3.884 RESID 76 (Y): H 8.659 8.659 8.369 0.290 RESID 77 (L): N 123.387 123.387 120.277 3.110 RESID 77 (L): HA 3.814 3.814 3.721 0.093 RESID 77 (L): CA 55.175 55.175 58.667 -3.492 RESID 77 (L): CB 39.874 39.874 41.677 -1.803 RESID 77 (L): H 8.756 8.756 8.489 0.268 RESID 78 (D): N 120.181 120.181 118.347 1.834 RESID 78 (D): HA 4.295 4.295 4.224 0.071 RESID 78 (D): CA 54.803 54.803 57.930 -3.127 RESID 78 (D): CB 37.823 37.823 40.562 -2.739 RESID 78 (D): H 7.891 7.891 7.975 -0.084 RESID 79 (E): N 120.503 120.503 118.826 1.677 RESID 79 (E): HA 4.018 4.018 3.927 0.091 RESID 79 (E): CA 56.474 56.474 59.351 -2.877 RESID 79 (E): CB 27.204 27.204 29.340 -2.136 RESID 79 (E): H 7.502 7.502 7.923 -0.421 RESID 80 (T): N 111.013 111.013 113.905 -2.892 RESID 80 (T): HA 4.151 4.151 3.933 0.218 RESID 80 (T): CA 61.984 61.984 65.532 -3.548 RESID 80 (T): CB 67.420 67.420 68.846 -1.426 RESID 80 (T): H 7.883 7.883 7.919 -0.036 RESID 81 (R): N 120.172 120.172 122.643 -2.471 RESID 81 (R): HA 4.079 4.079 4.045 0.034 RESID 81 (R): CA 55.137 55.137 58.316 -3.179 RESID 81 (R): H 7.471 7.471 8.198 -0.727 RESID 82 (S): N 113.571 113.571 114.830 -1.259 RESID 82 (S): HA 4.329 4.329 4.238 0.091 RESID 82 (S): CA 56.193 56.193 60.421 -4.228 RESID 82 (S): CB 72.312 72.312 63.380 8.932 RESID 82 (S): H 7.744 7.744 7.993 -0.249 RESID 83 (N): N 119.990 119.990 117.356 2.634 RESID 83 (N): HA 4.742 4.742 4.843 -0.101 RESID 83 (N): CA 50.163 50.163 51.591 -1.428 RESID 83 (N): H 7.792 7.792 7.532 0.260 RESID 84 (S): N 116.799 116.799 115.748 1.051 RESID 84 (S): HA 4.291 4.291 4.422 -0.131 RESID 84 (S): CA 56.325 56.325 57.745 -1.419 RESID 84 (S): H 8.352 8.352 8.390 -0.038 RESID 85 (N): N 120.087 120.087 125.773 -5.686 RESID 85 (N): HA 4.667 4.667 4.469 0.198 RESID 85 (N): CA 50.808 50.808 52.858 -2.050 RESID 85 (N): H 8.362 8.362 8.149 0.213 RESID 86 (S): N 116.068 116.068 120.349 -4.281 RESID 86 (S): HA 4.362 4.362 4.293 0.069 RESID 86 (S): CA 55.853 55.853 58.505 -2.652 RESID 86 (S): H 8.102 8.102 8.317 -0.215 RESID 87 (S): N 117.615 117.615 120.370 -2.755 RESID 87 (S): HA 4.302 4.302 4.442 -0.140 RESID 87 (S): CA 55.608 55.608 58.018 -2.410 RESID 87 (S): H 8.269 8.269 8.156 0.113 RESID 88 (S): N 122.455 122.455 121.527 0.928 RESID 88 (S): CA 53.710 53.710 59.043 -5.333 RESID 88 (S): H 8.377 8.377 8.878 -0.501 RESID 89 (N): N 115.430 115.430 118.608 -3.178 RESID 89 (N): CA 58.900 58.900 53.616 5.284 RESID 89 (N): H 8.141 8.141 8.596 -0.455 RESID 90 (K): N 128.071 128.071 120.921 7.150 RESID 90 (K): CA 55.381 55.381 56.824 -1.443 RESID 90 (K): H 7.961 7.961 8.599 -0.638 RESID 91 (P): HA 3.405 3.405 4.420 -1.015 RESID 91 (P): CA 60.621 60.621 62.937 -2.316 RESID 91 (P): CB 28.693 28.693 32.650 -3.957 RESID 92 (G): N 112.403 112.403 105.018 7.385 RESID 92 (G): CA 43.305 43.305 45.531 -2.226 RESID 92 (G): H 10.139 10.139 8.573 1.566 RESID 93 (T): N 106.254 106.254 111.684 -5.430 RESID 93 (T): HA 4.527 4.527 5.202 -0.675 RESID 93 (T): CA 56.663 56.663 60.722 -4.059 RESID 93 (T): CB 70.927 70.927 70.469 0.458 RESID 93 (T): H 7.180 7.180 7.740 -0.560 RESID 94 (C): N 121.465 121.465 121.038 0.427 RESID 94 (C): HA 3.450 3.450 3.622 -0.172 RESID 94 (C): CA 60.867 60.867 63.019 -2.152 RESID 94 (C): CB 25.246 25.246 26.608 -1.363 RESID 94 (C): H 8.777 8.777 8.596 0.181 RESID 95 (A): N 119.619 119.619 124.015 -4.396 RESID 95 (A): HA 3.842 3.842 3.887 -0.045 RESID 95 (A): CA 52.745 52.745 55.136 -2.391 RESID 95 (A): CB 15.704 15.704 18.276 -2.572 RESID 95 (A): H 8.392 8.392 8.303 0.089 RESID 96 (H): N 118.081 118.081 118.258 -0.177 RESID 96 (H): HA 4.206 4.206 4.178 0.028 RESID 96 (H): CA 57.691 57.691 60.381 -2.690 RESID 96 (H): CB 27.084 27.084 29.232 -2.148 RESID 96 (H): H 7.631 7.631 8.074 -0.443 RESID 97 (A): N 123.652 123.652 122.497 1.155 RESID 97 (A): HA 3.941 3.941 4.067 -0.126 RESID 97 (A): CA 53.158 53.158 55.572 -2.414 RESID 97 (A): CB 17.664 17.664 18.588 -0.924 RESID 97 (A): H 7.347 7.347 8.659 -1.312 RESID 98 (I): N 115.278 115.278 118.564 -3.286 RESID 98 (I): HA 3.524 3.524 3.708 -0.184 RESID 98 (I): CA 62.983 62.983 65.895 -2.912 RESID 98 (I): CB 35.667 35.667 37.443 -1.776 RESID 98 (I): H 7.916 7.916 8.264 -0.348 RESID 99 (N): N 120.684 120.684 118.613 2.071 RESID 99 (N): HA 4.404 4.404 4.429 -0.025 RESID 99 (N): CA 54.139 54.139 56.671 -2.532 RESID 99 (N): CB 36.245 36.245 38.148 -1.903 RESID 99 (N): H 7.978 7.978 8.236 -0.258 RESID 100 (T): N 117.791 117.791 117.794 -0.003 RESID 100 (T): HA 3.630 3.630 4.001 -0.371 RESID 100 (T): CA 63.899 63.899 66.889 -2.991 RESID 100 (T): CB 66.038 66.038 68.876 -2.838 RESID 100 (T): H 8.295 8.295 8.430 -0.135 RESID 101 (L): HA 3.718 3.718 3.810 -0.092 RESID 101 (L): CA 54.425 54.425 58.115 -3.690 RESID 101 (L): CB 41.188 41.188 41.621 -0.433 RESID 101 (L): H 7.825 7.825 8.414 -0.589 RESID 102 (G): N 105.767 105.767 103.606 2.161 RESID 102 (G): CA 45.341 45.341 46.600 -1.259 RESID 102 (G): H 8.591 8.591 8.281 0.310 RESID 103 (E): N 116.366 116.366 119.273 -2.907 RESID 103 (E): HA 4.067 4.067 4.351 -0.284 RESID 103 (E): CA 55.446 55.446 57.697 -2.251 RESID 103 (E): CB 27.377 27.377 30.103 -2.726 RESID 103 (E): H 7.471 7.471 7.763 -0.292 RESID 104 (V): N 108.377 108.377 112.309 -3.932 RESID 104 (V): HA 4.756 4.756 4.443 0.313 RESID 104 (V): CA 57.855 57.855 62.175 -4.321 RESID 104 (V): CB 30.878 30.878 33.781 -2.903 RESID 104 (V): H 7.016 7.016 7.790 -0.774 RESID 105 (I): N 123.784 123.784 122.960 0.824 RESID 105 (I): HA 3.754 3.754 3.526 0.228 RESID 105 (I): CA 58.400 58.400 64.419 -6.019 RESID 105 (I): CB 35.411 35.411 37.658 -2.247 RESID 105 (I): H 7.197 7.197 8.672 -1.475 RESID 106 (Q): N 121.117 121.117 118.711 2.406 RESID 106 (Q): HA 3.655 3.655 3.817 -0.162 RESID 106 (Q): CA 58.334 58.334 59.294 -0.960 RESID 106 (Q): CB 26.892 26.892 27.204 -0.312 RESID 106 (Q): H 8.549 8.549 8.580 -0.031 RESID 107 (E): N 122.716 122.716 121.506 1.210 RESID 107 (E): HA 3.837 3.837 4.076 -0.239 RESID 107 (E): CA 56.588 56.588 58.598 -2.010 RESID 107 (E): CB 26.534 26.534 28.858 -2.324 RESID 107 (E): H 7.762 7.762 8.059 -0.297 RESID 108 (L): N 116.615 116.615 121.205 -4.590 RESID 108 (L): HA 3.979 3.979 3.941 0.038 RESID 108 (L): CA 54.794 54.794 57.905 -3.111 RESID 108 (L): CB 38.497 38.497 41.641 -3.144 RESID 108 (L): H 8.016 8.016 7.809 0.207 RESID 109 (L): N 118.708 118.708 118.845 -0.137 RESID 109 (L): HA 3.840 3.840 3.755 0.085 RESID 109 (L): CA 55.726 55.726 58.695 -2.969 RESID 109 (L): CB 41.322 41.322 41.567 -0.245 RESID 109 (L): H 8.801 8.801 8.499 0.302 RESID 110 (S): N 114.083 114.083 114.328 -0.245 RESID 110 (S): HA 3.848 3.848 3.872 -0.024 RESID 110 (S): CA 60.127 60.127 61.548 -1.421 RESID 110 (S): CB 60.300 60.300 62.446 -2.146 RESID 110 (S): H 8.161 8.161 7.962 0.199 RESID 111 (D): N 120.151 120.151 123.061 -2.910 RESID 111 (D): HA 4.342 4.342 4.273 0.069 RESID 111 (D): CA 54.767 54.767 57.019 -2.252 RESID 111 (D): CB 39.744 39.744 40.344 -0.600 RESID 111 (D): H 7.614 7.614 8.095 -0.481 RESID 112 (A): N 116.927 116.927 122.865 -5.938 RESID 112 (A): HA 3.589 3.589 3.983 -0.394 RESID 112 (A): CA 52.723 52.723 55.343 -2.620 RESID 112 (A): CB 17.647 17.647 18.596 -0.949 RESID 112 (A): H 7.662 7.662 8.190 -0.528 RESID 113 (I): N 119.039 119.039 117.912 1.127 RESID 113 (I): HA 3.227 3.227 3.631 -0.404 RESID 113 (I): CA 63.680 63.680 64.807 -1.127 RESID 113 (I): CB 36.159 36.159 37.948 -1.789 RESID 113 (I): H 8.681 8.681 8.224 0.457 RESID 114 (A): N 120.055 120.055 121.043 -0.988 RESID 114 (A): HA 3.907 3.907 3.964 -0.057 RESID 114 (A): CA 52.588 52.588 54.459 -1.871 RESID 114 (A): CB 16.131 16.131 18.930 -2.799 RESID 114 (A): H 7.716 7.716 8.200 -0.484 RESID 115 (K): N 113.845 113.845 118.267 -4.422 RESID 115 (K): HA 4.083 4.083 4.044 0.039 RESID 115 (K): CA 53.955 53.955 57.550 -3.595 RESID 115 (K): CB 31.633 31.633 32.398 -0.764 RESID 115 (K): H 7.248 7.248 8.245 -0.997 RESID 116 (S): N 115.794 115.794 113.524 2.270 RESID 116 (S): HA 4.503 4.503 4.215 0.288 RESID 116 (S): CA 57.848 57.848 60.003 -2.155 RESID 116 (S): CB 63.380 63.380 63.834 -0.454 RESID 116 (S): H 7.124 7.124 8.244 -1.120 RESID 117 (N): N 119.747 119.747 119.498 0.249 RESID 117 (N): HA 4.522 4.522 4.757 -0.235 RESID 117 (N): CA 49.342 49.342 52.387 -3.045 RESID 117 (N): CB 35.282 35.282 39.277 -3.995 RESID 117 (N): H 8.457 8.457 8.358 0.099 RESID 118 (Q): N 117.591 117.591 118.256 -0.665 RESID 118 (Q): HA 3.777 3.777 3.998 -0.221 RESID 118 (Q): CA 57.184 57.184 60.023 -2.838 RESID 118 (Q): CB 31.541 31.541 28.396 3.145 RESID 118 (Q): H 8.418 8.418 8.737 -0.319 RESID 119 (D): N 119.281 119.281 119.227 0.054 RESID 119 (D): HA 4.290 4.290 4.459 -0.169 RESID 119 (D): CA 54.593 54.593 57.675 -3.082 RESID 119 (D): CB 38.903 38.903 40.430 -1.527 RESID 119 (D): H 7.973 7.973 8.724 -0.751 RESID 120 (H): N 118.871 118.871 118.025 0.846 RESID 120 (H): HA 4.340 4.340 4.120 0.220 RESID 120 (H): CA 55.758 55.758 59.148 -3.390 RESID 120 (H): CB 27.728 27.728 29.688 -1.960 RESID 120 (H): H 8.702 8.702 8.518 0.184 RESID 121 (K): N 120.739 120.739 118.580 2.159 RESID 121 (K): HA 3.768 3.768 3.925 -0.157 RESID 121 (K): CA 59.685 59.685 59.848 -0.163 RESID 121 (K): CB 30.924 30.924 31.432 -0.508 RESID 121 (K): H 8.990 8.990 8.826 0.164 RESID 122 (E): N 117.889 117.889 119.915 -2.026 RESID 122 (E): HA 4.062 4.062 3.962 0.100 RESID 122 (E): CA 56.105 56.105 59.623 -3.518 RESID 122 (E): CB 26.691 26.691 29.087 -2.396 RESID 122 (E): H 7.615 7.615 7.869 -0.254 RESID 123 (K): N 119.139 119.139 119.433 -0.294 RESID 123 (K): HA 3.959 3.959 4.055 -0.096 RESID 123 (K): CA 56.602 56.602 59.170 -2.568 RESID 123 (K): CB 30.223 30.223 32.237 -2.014 RESID 123 (K): H 7.550 7.550 7.665 -0.115 RESID 124 (I): N 123.103 123.103 119.912 3.191 RESID 124 (I): HA 3.226 3.226 3.446 -0.220 RESID 124 (I): CA 63.684 63.684 65.667 -1.983 RESID 124 (I): CB 34.743 34.743 37.596 -2.853 RESID 124 (I): H 8.356 8.356 7.747 0.609 RESID 125 (R): N 122.162 122.162 119.902 2.260 RESID 125 (R): HA 3.106 3.106 3.935 -0.829 RESID 125 (R): CA 58.024 58.024 59.475 -1.451 RESID 125 (R): CB 31.971 31.971 30.063 1.908 RESID 125 (R): H 7.988 7.988 7.972 0.016 RESID 126 (M): N 115.215 115.215 118.903 -3.688 RESID 126 (M): HA 3.973 3.973 4.135 -0.162 RESID 126 (M): CA 55.896 55.896 58.950 -3.054 RESID 126 (M): CB 29.856 29.856 32.453 -2.596 RESID 126 (M): H 7.455 7.455 7.743 -0.288 RESID 127 (L): N 122.351 122.351 120.434 1.917 RESID 127 (L): HA 3.552 3.552 3.801 -0.249 RESID 127 (L): CA 54.788 54.788 57.739 -2.951 RESID 127 (L): CB 39.278 39.278 41.173 -1.895 RESID 127 (L): H 7.479 7.479 7.775 -0.296 RESID 128 (L): HA 3.883 3.883 3.539 0.344 RESID 128 (L): CA 55.347 55.347 58.233 -2.886 RESID 128 (L): CB 38.809 38.809 41.342 -2.533 RESID 128 (L): H 7.841 7.841 8.056 -0.215 RESID 129 (D): N 116.915 116.915 119.522 -2.607 RESID 129 (D): HA 4.387 4.387 4.383 0.004 RESID 129 (D): CA 52.599 52.599 57.870 -5.271 RESID 129 (D): CB 37.866 37.866 41.050 -3.184 RESID 129 (D): H 7.034 7.034 7.805 -0.771 RESID 130 (I): N 124.155 124.155 120.298 3.857 RESID 130 (I): HA 3.643 3.643 3.657 -0.014 RESID 130 (I): CA 63.376 63.376 65.108 -1.732 RESID 130 (I): CB 34.784 34.784 37.788 -3.004 RESID 130 (I): H 7.671 7.671 7.631 0.040 RESID 131 (W): N 125.421 125.421 120.086 5.335 RESID 131 (W): H 8.831 8.831 8.043 0.788 RESID 142 (L): HA 7.439 7.439 4.937 2.502 RESID 143 (N): HA 4.483 4.483 4.378 0.105 RESID 143 (N): CA 51.737 51.737 55.498 -3.761 RESID 144 (A): N 121.013 121.013 125.441 -4.428 RESID 144 (A): HA 4.104 4.104 4.021 0.083 RESID 144 (A): CA 52.678 52.678 54.759 -2.081 RESID 144 (A): CB 15.376 15.376 18.593 -3.217 RESID 144 (A): H 8.212 8.212 8.131 0.081 RESID 145 (I): N 117.646 117.646 115.607 2.039 RESID 145 (I): HA 3.828 3.828 3.355 0.473 RESID 145 (I): CA 58.344 58.344 62.581 -4.237 RESID 145 (I): CB 37.142 37.142 36.239 0.903 RESID 145 (I): H 7.183 7.183 7.790 -0.607 RESID 146 (R): N 121.150 121.150 121.109 0.041 RESID 146 (R): HA 3.902 3.902 3.697 0.205 RESID 146 (R): CA 58.465 58.465 58.762 -0.297 RESID 146 (R): CB 27.783 27.783 29.752 -1.969 RESID 146 (R): H 8.477 8.477 7.525 0.952 RESID 147 (S): N 111.836 111.836 115.908 -4.072 RESID 147 (S): HA 4.162 4.162 4.415 -0.253 RESID 147 (S): CA 58.642 58.642 58.587 0.055 RESID 147 (S): CB 60.972 60.972 62.760 -1.788 RESID 147 (S): H 8.187 8.187 7.745 0.442 RESID 148 (K): N 118.675 118.675 127.142 -8.467 RESID 148 (K): HA 4.138 4.138 4.049 0.089 RESID 148 (K): CA 56.017 56.017 59.476 -3.459 RESID 148 (K): CB 31.780 31.780 31.794 -0.014 RESID 148 (K): H 7.837 7.837 8.461 -0.624 RESID 149 (C): N 113.256 113.256 118.904 -5.648 RESID 149 (C): HA 4.592 4.592 3.997 0.595 RESID 149 (C): CA 52.012 52.012 62.250 -10.238 RESID 149 (C): H 8.267 8.267 7.993 0.274 RESID 150 (F): N 116.623 116.623 120.105 -3.482 RESID 150 (F): HA 4.944 4.944 4.096 0.848 RESID 150 (F): CA 54.409 54.409 61.243 -6.834 RESID 150 (F): CB 37.053 37.053 37.072 -0.019 RESID 150 (F): H 7.373 7.373 8.721 -1.348 RESID 151 (A): N 122.583 122.583 121.433 1.150 RESID 151 (A): HA 4.179 4.179 3.567 0.612 RESID 151 (A): CA 50.641 50.641 54.093 -3.452 RESID 151 (A): CB 15.939 15.939 17.609 -1.670 RESID 151 (A): H 7.710 7.710 5.438 2.272 RESID 152 (M): N 118.250 118.250 115.935 2.315 RESID 152 (M): HA 4.262 4.262 4.008 0.254 RESID 152 (M): CA 53.482 53.482 58.373 -4.891 RESID 152 (M): CB 30.488 30.488 31.337 -0.849 RESID 152 (M): H 8.086 8.086 7.596 0.490 RESID 153 (D): N 121.780 121.780 118.084 3.696 RESID 153 (D): HA 4.478 4.478 4.388 0.090 RESID 153 (D): CA 51.626 51.626 56.090 -4.465 RESID 153 (D): CB 38.460 38.460 41.554 -3.094 RESID 153 (D): H 8.299 8.299 7.748 0.551 RESID 154 (L): N 122.337 122.337 116.944 5.393 RESID 154 (L): HA 4.108 4.108 3.998 0.110 RESID 154 (L): CA 52.853 52.853 56.609 -3.756 RESID 154 (L): CB 39.716 39.716 41.368 -1.652 RESID 154 (L): H 8.072 8.072 7.589 0.483 RESID 155 (E): N 119.995 119.995 119.444 0.551 RESID 155 (E): HA 3.995 3.995 4.125 -0.130 RESID 155 (E): CA 54.299 54.299 55.333 -1.034 RESID 155 (E): CB 27.634 27.634 31.443 -3.809 RESID 155 (E): H 8.151 8.151 7.862 0.289 RESID 156 (H): N 118.980 118.980 116.584 2.396 RESID 156 (H): HA 4.220 4.220 4.587 -0.367 RESID 156 (H): CA 53.443 53.443 54.923 -1.480 RESID 156 (H): H 8.007 8.007 8.540 -0.533 RESID 157 (H): N 121.956 121.956 117.243 4.713 RESID 157 (H): HA 4.411 4.411 4.370 0.041 RESID 157 (H): CA 53.252 53.252 57.018 -3.766 RESID 157 (H): H 8.580 8.580 8.033 0.547 RESID 158 (H): N 125.474 125.474 119.303 6.171 RESID 158 (H): CA 54.628 54.628 54.811 -0.183 RESID 158 (H): H 7.906 7.906 8.937 -1.031 N HA C CA CB H RESID 5 (D): 2.310 -0.535 ----- -0.690 -2.891 0.398 RESID 6 (D): 0.479 -0.274 ----- 0.188 -4.667 0.786 RESID 7 (F): 2.528 -0.092 ----- -2.515 -2.795 -0.625 RESID 8 (Q): -3.101 -0.041 ----- -3.803 -3.240 -0.134 RESID 9 (N): 0.150 0.020 ----- -2.731 -2.043 0.064 RESID 10 (F): 3.732 -0.268 ----- -2.168 -3.304 0.063 RESID 11 (V): 0.042 -0.189 ----- -2.210 -1.157 -0.367 RESID 12 (A): -1.804 0.088 ----- -3.177 -2.273 -0.323 RESID 13 (T): 0.153 -0.148 ----- -2.733 -3.415 -0.016 RESID 14 (L): 4.683 0.076 ----- -2.448 -2.362 0.603 RESID 15 (E): -2.270 -0.059 ----- -3.397 -2.137 -0.004 RESID 16 (S): -0.091 -0.020 ----- -2.508 -2.663 -0.431 RESID 17 (F): 2.071 -0.295 ----- -1.496 -2.030 0.109 RESID 18 (K): -1.454 0.047 ----- -2.202 -2.181 0.083 RESID 19 (D): -2.913 0.085 ----- -3.685 -2.549 -0.406 RESID 20 (L): -0.351 0.169 ----- -3.676 ----- -0.341 RESID 21 (K): 3.767 -0.149 ----- 0.615 1.742 0.679 RESID 22 (S): -5.160 0.156 ----- -3.638 -0.039 -0.007 RESID 23 (G): -2.094 ----- ----- -0.917 ----- -1.894 RESID 24 (I): -0.339 0.985 ----- -1.765 2.441 0.056 RESID 25 (S): -0.124 0.446 ----- -5.649 -2.607 -2.513 RESID 26 (G): 6.941 ----- ----- -1.559 ----- -0.500 RESID 27 (S): 3.330 0.317 ----- -2.912 -0.866 1.749 RESID 28 (R): 3.334 -0.043 ----- -2.326 -1.427 0.468 RESID 29 (I): 1.195 0.147 ----- -0.368 -1.466 1.146 RESID 30 (K): 4.054 0.138 ----- -2.125 -2.608 0.232 RESID 31 (K): 1.139 -0.030 ----- -1.308 -1.807 -0.259 RESID 32 (L): -0.962 -0.024 ----- -3.317 -1.517 0.141 RESID 33 (T): 1.432 -0.315 ----- -2.202 -1.746 -0.323 RESID 34 (T): 0.704 -0.124 ----- -2.286 -2.242 0.659 RESID 35 (Y): -2.127 0.102 ----- -1.728 -2.279 -0.624 RESID 36 (A): -0.590 -0.122 ----- -1.962 -3.519 -0.020 RESID 37 (L): 1.639 0.185 ----- -3.564 -1.759 0.238 RESID 38 (D): 2.086 0.233 ----- -4.033 -2.228 -0.476 RESID 39 (H): 0.651 -0.077 ----- -2.410 -3.634 -0.830 RESID 40 (I): -0.963 -0.520 ----- 0.983 -1.089 -0.644 RESID 41 (D): -3.817 -0.412 ----- -0.149 -3.449 -0.071 RESID 42 (I): 1.115 0.130 ----- -2.235 -3.660 0.211 RESID 43 (E): -2.209 -0.030 ----- -2.809 -4.495 0.265 RESID 44 (S): -2.486 -0.137 ----- -2.311 -2.799 0.166 RESID 45 (K): -0.256 0.091 ----- -2.547 -0.675 -0.858 RESID 46 (I): -0.609 -0.255 ----- -1.731 -0.725 -0.608 RESID 47 (I): -0.679 0.108 ----- -5.444 -4.367 1.279 RESID 48 (S): -2.596 -0.101 ----- -2.426 -2.865 -1.254 RESID 49 (L): -3.176 -0.004 ----- -2.796 -2.333 -0.791 RESID 50 (I): -2.154 0.575 ----- -2.249 ----- 0.207 RESID 51 (I): 3.117 -0.137 ----- -2.000 -1.904 0.244 RESID 52 (D): -0.288 -0.112 ----- -2.881 -2.996 -0.470 RESID 53 (Y): -1.642 -0.295 ----- -1.506 -2.656 -0.550 RESID 54 (S): -3.757 -0.255 ----- -2.475 -0.934 -0.700 RESID 55 (R): -7.067 0.089 ----- -1.810 -0.951 0.186 RESID 56 (L): -3.499 0.220 ----- -4.218 -1.266 -0.432 RESID 57 (C): 4.556 -0.175 ----- -3.047 -5.236 0.389 RESID 58 (P): ----- -0.102 ----- -2.251 -2.420 ----- RESID 59 (D): 5.306 -0.291 ----- -2.203 -2.487 -0.009 RESID 60 (S): -6.324 -0.072 ----- -4.543 -1.028 -0.397 RESID 61 (H): 2.299 0.206 ----- -3.591 1.033 0.063 RESID 62 (K): 0.950 -0.304 ----- -3.853 -1.839 -0.699 RESID 63 (L): -2.452 -0.388 ----- -0.957 -3.249 -0.367 RESID 64 (G): -0.473 ----- ----- -2.338 ----- 0.665 RESID 65 (S): -0.984 0.171 ----- -3.001 4.373 -0.919 RESID 66 (L): 0.572 0.356 ----- -4.051 -3.679 -0.577 RESID 67 (Y): 3.914 0.328 ----- -7.662 -3.408 0.403 RESID 68 (I): 0.935 -0.369 ----- -1.348 -1.845 -0.004 RESID 69 (I): -1.838 -0.224 ----- -2.532 -1.690 -1.529 RESID 70 (D): -1.389 -0.034 ----- -2.036 0.550 0.783 RESID 71 (S): -5.695 0.003 ----- -2.862 -2.047 0.091 RESID 72 (I): -4.747 -0.236 ----- -1.030 -1.453 0.074 RESID 73 (G): -0.340 ----- ----- -2.007 ----- 0.343 RESID 74 (R): -4.175 0.268 ----- -0.417 -2.442 0.796 RESID 75 (A): 1.925 0.139 ----- -2.234 -2.759 -0.118 RESID 76 (Y): 1.173 0.397 ----- -4.877 -3.884 0.290 RESID 77 (L): 3.110 0.093 ----- -3.492 -1.803 0.268 RESID 78 (D): 1.834 0.071 ----- -3.127 -2.739 -0.084 RESID 79 (E): 1.677 0.091 ----- -2.877 -2.136 -0.421 RESID 80 (T): -2.892 0.218 ----- -3.548 -1.426 -0.036 RESID 81 (R): -2.471 0.034 ----- -3.179 ----- -0.727 RESID 82 (S): -1.259 0.091 ----- -4.228 8.932 -0.249 RESID 83 (N): 2.634 -0.101 ----- -1.428 ----- 0.260 RESID 84 (S): 1.051 -0.131 ----- -1.419 ----- -0.038 RESID 85 (N): -5.686 0.198 ----- -2.050 ----- 0.213 RESID 86 (S): -4.281 0.069 ----- -2.652 ----- -0.215 RESID 87 (S): -2.755 -0.140 ----- -2.410 ----- 0.113 RESID 88 (S): 0.928 ----- ----- -5.333 ----- -0.501 RESID 89 (N): -3.178 ----- ----- 5.284 ----- -0.455 RESID 90 (K): 7.150 ----- ----- -1.443 ----- -0.638 RESID 91 (P): ----- -1.015 ----- -2.316 -3.957 ----- RESID 92 (G): 7.385 ----- ----- -2.226 ----- 1.566 RESID 93 (T): -5.430 -0.675 ----- -4.059 0.458 -0.560 RESID 94 (C): 0.427 -0.172 ----- -2.152 -1.363 0.181 RESID 95 (A): -4.396 -0.045 ----- -2.391 -2.572 0.089 RESID 96 (H): -0.177 0.028 ----- -2.690 -2.148 -0.443 RESID 97 (A): 1.155 -0.126 ----- -2.414 -0.924 -1.312 RESID 98 (I): -3.286 -0.184 ----- -2.912 -1.776 -0.348 RESID 99 (N): 2.071 -0.025 ----- -2.532 -1.903 -0.258 RESID 100 (T): -0.003 -0.371 ----- -2.991 -2.838 -0.135 RESID 101 (L): ----- -0.092 ----- -3.690 -0.433 -0.589 RESID 102 (G): 2.161 ----- ----- -1.259 ----- 0.310 RESID 103 (E): -2.907 -0.284 ----- -2.251 -2.726 -0.292 RESID 104 (V): -3.932 0.313 ----- -4.321 -2.903 -0.774 RESID 105 (I): 0.824 0.228 ----- -6.019 -2.247 -1.475 RESID 106 (Q): 2.406 -0.162 ----- -0.960 -0.312 -0.031 RESID 107 (E): 1.210 -0.239 ----- -2.010 -2.324 -0.297 RESID 108 (L): -4.590 0.038 ----- -3.111 -3.144 0.207 RESID 109 (L): -0.137 0.085 ----- -2.969 -0.245 0.302 RESID 110 (S): -0.245 -0.024 ----- -1.421 -2.146 0.199 RESID 111 (D): -2.910 0.069 ----- -2.252 -0.600 -0.481 RESID 112 (A): -5.938 -0.394 ----- -2.620 -0.949 -0.528 RESID 113 (I): 1.127 -0.404 ----- -1.127 -1.789 0.457 RESID 114 (A): -0.988 -0.057 ----- -1.871 -2.799 -0.484 RESID 115 (K): -4.422 0.039 ----- -3.595 -0.764 -0.997 RESID 116 (S): 2.270 0.288 ----- -2.155 -0.454 -1.120 RESID 117 (N): 0.249 -0.235 ----- -3.045 -3.995 0.099 RESID 118 (Q): -0.665 -0.221 ----- -2.838 3.145 -0.319 RESID 119 (D): 0.054 -0.169 ----- -3.082 -1.527 -0.751 RESID 120 (H): 0.846 0.220 ----- -3.390 -1.960 0.184 RESID 121 (K): 2.159 -0.157 ----- -0.163 -0.508 0.164 RESID 122 (E): -2.026 0.100 ----- -3.518 -2.396 -0.254 RESID 123 (K): -0.294 -0.096 ----- -2.568 -2.014 -0.115 RESID 124 (I): 3.191 -0.220 ----- -1.983 -2.853 0.609 RESID 125 (R): 2.260 -0.829 ----- -1.451 1.908 0.016 RESID 126 (M): -3.688 -0.162 ----- -3.054 -2.596 -0.288 RESID 127 (L): 1.917 -0.249 ----- -2.951 -1.895 -0.296 RESID 128 (L): ----- 0.344 ----- -2.886 -2.533 -0.215 RESID 129 (D): -2.607 0.004 ----- -5.271 -3.184 -0.771 RESID 130 (I): 3.857 -0.014 ----- -1.732 -3.004 0.040 RESID 131 (W): 5.335 ----- ----- ----- ----- 0.788 RESID 142 (L): ----- 2.502 ----- ----- ----- ----- RESID 143 (N): ----- 0.105 ----- -3.761 ----- ----- RESID 144 (A): -4.428 0.083 ----- -2.081 -3.217 0.081 RESID 145 (I): 2.039 0.473 ----- -4.237 0.903 -0.607 RESID 146 (R): 0.041 0.205 ----- -0.297 -1.969 0.952 RESID 147 (S): -4.072 -0.253 ----- 0.055 -1.788 0.442 RESID 148 (K): -8.467 0.089 ----- -3.459 -0.014 -0.624 RESID 149 (C): -5.648 0.595 ----- -10.238 ----- 0.274 RESID 150 (F): -3.482 0.848 ----- -6.834 -0.019 -1.348 RESID 151 (A): 1.150 0.612 ----- -3.452 -1.670 2.272 RESID 152 (M): 2.315 0.254 ----- -4.891 -0.849 0.490 RESID 153 (D): 3.696 0.090 ----- -4.465 -3.094 0.551 RESID 154 (L): 5.393 0.110 ----- -3.756 -1.652 0.483 RESID 155 (E): 0.551 -0.130 ----- -1.034 -3.809 0.289 RESID 156 (H): 2.396 -0.367 ----- -1.480 ----- -0.533 RESID 157 (H): 4.713 0.041 ----- -3.766 ----- 0.547 RESID 158 (H): 6.171 ----- ----- -0.183 ----- -1.031 DATA CS_STAT_INFO N RMS: 3.122 ppm Count: 138 Average Difference: 0.176 +/- 3.129 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 146 Average Difference: -0.006 +/- 0.362 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: 3.091 ppm Count: 143 Average Difference: 2.619 +/- 1.648 ppm DATA CS_STAT_INFO CB RMS: 2.552 ppm Count: 120 Average Difference: 1.805 +/- 1.811 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 140 Average Difference: 0.110 +/- 0.651 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (D): HA 4.315 4.315 4.573 -0.258 RESID 4 (D): CA 51.714 51.714 54.400 -2.686 RESID 5 (D): N 120.880 120.880 117.719 3.161 RESID 5 (D): HA 4.454 4.454 4.866 -0.412 RESID 5 (D): CA 52.575 52.575 53.493 -0.918 RESID 5 (D): CB 38.724 38.724 41.342 -2.618 RESID 5 (D): H 8.277 8.277 8.328 -0.051 RESID 6 (D): N 120.876 120.876 119.551 1.325 RESID 6 (D): HA 4.482 4.482 4.653 -0.171 RESID 6 (D): CA 52.962 52.962 54.617 -1.655 RESID 6 (D): CB 38.558 38.558 42.057 -3.499 RESID 6 (D): H 8.497 8.497 7.876 0.621 RESID 7 (F): N 122.789 122.789 120.732 2.057 RESID 7 (F): HA 4.109 4.109 4.382 -0.273 RESID 7 (F): CA 58.870 58.870 61.134 -2.264 RESID 7 (F): CB 36.667 36.667 39.276 -2.610 RESID 7 (F): H 8.337 8.337 8.648 -0.311 RESID 8 (Q): N 116.255 116.255 118.868 -2.613 RESID 8 (Q): HA 3.749 3.749 3.879 -0.130 RESID 8 (Q): CA 55.726 55.726 60.004 -4.278 RESID 8 (Q): CB 24.788 24.788 28.076 -3.288 RESID 8 (Q): H 8.488 8.488 8.829 -0.341 RESID 9 (N): N 118.242 118.242 118.112 0.130 RESID 9 (N): HA 4.314 4.314 4.313 0.001 RESID 9 (N): CA 53.575 53.575 56.117 -2.542 RESID 9 (N): CB 36.253 36.253 38.374 -2.121 RESID 9 (N): H 7.801 7.801 7.759 0.042 RESID 10 (F): N 124.982 124.982 121.393 3.589 RESID 10 (F): HA 3.454 3.454 3.704 -0.250 RESID 10 (F): CA 58.994 58.994 60.713 -1.719 RESID 10 (F): CB 35.035 35.035 38.058 -3.023 RESID 10 (F): H 6.924 6.924 7.068 -0.144 RESID 11 (V): N 118.513 118.513 118.540 -0.027 RESID 11 (V): HA 2.834 2.834 3.054 -0.220 RESID 11 (V): CA 64.231 64.231 66.345 -2.114 RESID 11 (V): CB 30.078 30.078 30.810 -0.732 RESID 11 (V): H 7.448 7.448 7.744 -0.296 RESID 12 (A): N 119.214 119.214 121.052 -1.838 RESID 12 (A): HA 3.884 3.884 3.824 0.060 RESID 12 (A): CA 52.426 52.426 55.526 -3.100 RESID 12 (A): CB 15.649 15.649 18.115 -2.466 RESID 12 (A): H 8.028 8.028 8.410 -0.382 RESID 13 (T): N 116.435 116.435 116.316 0.119 RESID 13 (T): HA 3.624 3.624 3.753 -0.129 RESID 13 (T): CA 64.041 64.041 66.322 -2.281 RESID 13 (T): CB 65.118 65.118 68.593 -3.475 RESID 13 (T): H 7.638 7.638 7.711 -0.073 RESID 14 (L): N 126.284 126.284 121.876 4.408 RESID 14 (L): HA 3.630 3.630 3.704 -0.074 RESID 14 (L): CA 55.487 55.487 57.982 -2.495 RESID 14 (L): CB 38.852 38.852 41.160 -2.308 RESID 14 (L): H 7.975 7.975 7.521 0.454 RESID 15 (E): N 116.145 116.145 118.426 -2.281 RESID 15 (E): HA 3.817 3.817 3.849 -0.032 RESID 15 (E): CA 56.394 56.394 59.724 -3.330 RESID 15 (E): CB 26.908 26.908 28.985 -2.077 RESID 15 (E): H 8.503 8.503 8.436 0.067 RESID 16 (S): N 114.452 114.452 114.457 -0.005 RESID 16 (S): HA 4.196 4.196 4.196 0.000 RESID 16 (S): CA 58.515 58.515 60.948 -2.433 RESID 16 (S): CB 60.155 60.155 62.806 -2.651 RESID 16 (S): H 7.643 7.643 8.014 -0.371 RESID 17 (F): N 124.020 124.020 121.850 2.170 RESID 17 (F): HA 3.824 3.824 4.132 -0.308 RESID 17 (F): CA 59.335 59.335 60.378 -1.043 RESID 17 (F): CB 36.854 36.854 38.810 -1.956 RESID 17 (F): H 8.082 8.082 8.065 0.017 RESID 18 (K): N 116.570 116.570 117.828 -1.258 RESID 18 (K): HA 3.947 3.947 4.109 -0.162 RESID 18 (K): CA 56.855 56.855 58.879 -2.024 RESID 18 (K): CB 29.452 29.452 31.751 -2.299 RESID 18 (K): H 7.849 7.849 7.858 -0.009 RESID 19 (D): N 116.332 116.332 119.696 -3.364 RESID 19 (D): HA 4.539 4.539 4.493 0.046 RESID 19 (D): CA 52.157 52.157 55.839 -3.682 RESID 19 (D): CB 38.703 38.703 41.936 -3.233 RESID 19 (D): H 7.276 7.276 7.713 -0.437 RESID 20 (L): N 119.769 119.769 116.904 2.865 RESID 20 (L): HA 4.399 4.399 4.421 -0.022 RESID 20 (L): CA 50.999 50.999 56.143 -5.144 RESID 20 (L): H 7.226 7.226 7.655 -0.429 RESID 21 (K): N 126.041 126.041 118.087 7.954 RESID 21 (K): HA 4.063 4.063 4.452 -0.389 RESID 21 (K): CA 56.849 56.849 57.506 -0.657 RESID 21 (K): CB 31.634 31.634 33.176 -1.542 RESID 21 (K): H 9.203 9.203 8.510 0.693 RESID 22 (S): N 109.885 109.885 114.839 -4.954 RESID 22 (S): HA 4.322 4.322 4.355 -0.033 RESID 22 (S): CA 55.254 55.254 59.678 -4.423 RESID 22 (S): CB 62.254 62.254 63.020 -0.766 RESID 22 (S): H 8.607 8.607 8.053 0.554 RESID 23 (G): N 106.286 106.286 107.679 -1.393 RESID 23 (G): CA 43.980 43.980 45.359 -1.379 RESID 23 (G): H 6.619 6.619 8.565 -1.946 RESID 24 (I): N 118.883 118.883 117.980 0.903 RESID 24 (I): HA 3.984 3.984 4.666 -0.682 RESID 24 (I): CA 59.167 59.167 59.868 -0.701 RESID 24 (I): CB 39.646 39.646 41.416 -1.770 RESID 24 (I): H 7.929 7.929 7.544 0.385 RESID 25 (S): N 117.952 117.952 119.821 -1.869 RESID 25 (S): HA 5.093 5.093 4.697 0.396 RESID 25 (S): CA 52.534 52.534 57.104 -4.570 RESID 25 (S): CB 61.938 61.938 64.206 -2.268 RESID 25 (S): H 5.660 5.660 8.850 -3.190 RESID 26 (G): N 120.266 120.266 114.340 5.926 RESID 26 (G): CA 45.487 45.487 47.165 -1.678 RESID 26 (G): H 8.596 8.596 8.989 -0.393 RESID 27 (S): N 120.500 120.500 115.849 4.651 RESID 27 (S): HA 4.410 4.410 4.038 0.372 RESID 27 (S): CA 58.793 58.793 61.401 -2.608 RESID 27 (S): CB 62.224 62.224 62.920 -0.696 RESID 27 (S): H 9.846 9.846 8.487 1.359 RESID 28 (R): N 123.779 123.779 120.221 3.558 RESID 28 (R): HA 3.885 3.885 3.785 0.100 RESID 28 (R): CA 56.840 56.840 58.828 -1.988 RESID 28 (R): CB 28.114 28.114 28.912 -0.798 RESID 28 (R): H 8.034 8.034 7.785 0.249 RESID 29 (I): N 120.700 120.700 120.250 0.450 RESID 29 (I): HA 3.472 3.472 3.673 -0.201 RESID 29 (I): CA 64.629 64.629 65.293 -0.664 RESID 29 (I): CB 35.668 35.668 37.529 -1.861 RESID 29 (I): H 8.374 8.374 7.817 0.557 RESID 30 (K): N 124.209 124.209 120.666 3.543 RESID 30 (K): HA 4.028 4.028 3.939 0.089 RESID 30 (K): CA 57.401 57.401 60.105 -2.704 RESID 30 (K): CB 29.280 29.280 32.087 -2.807 RESID 30 (K): H 8.231 8.231 8.330 -0.099 RESID 31 (K): N 120.422 120.422 119.305 1.117 RESID 31 (K): HA 4.038 4.038 4.049 -0.011 RESID 31 (K): CA 57.618 57.618 59.044 -1.426 RESID 31 (K): CB 30.169 30.169 32.089 -1.920 RESID 31 (K): H 7.449 7.449 7.722 -0.273 RESID 32 (L): N 118.348 118.348 119.378 -1.030 RESID 32 (L): HA 4.061 4.061 4.257 -0.196 RESID 32 (L): CA 55.410 55.410 58.933 -3.523 RESID 32 (L): CB 39.782 39.782 41.545 -1.763 RESID 32 (L): H 8.186 8.186 8.272 -0.086 RESID 33 (T): N 116.500 116.500 115.397 1.103 RESID 33 (T): HA 3.662 3.662 3.991 -0.329 RESID 33 (T): CA 64.726 64.726 67.018 -2.292 RESID 33 (T): CB 66.097 66.097 67.860 -1.763 RESID 33 (T): H 8.066 8.066 8.614 -0.548 RESID 34 (T): N 119.029 119.029 118.250 0.779 RESID 34 (T): HA 3.759 3.759 3.855 -0.096 RESID 34 (T): CA 64.291 64.291 66.447 -2.156 RESID 34 (T): CB 66.733 66.733 68.963 -2.230 RESID 34 (T): H 8.685 8.685 8.035 0.650 RESID 35 (Y): N 120.298 120.298 122.656 -2.358 RESID 35 (Y): HA 4.202 4.202 3.984 0.218 RESID 35 (Y): CA 60.154 60.154 61.615 -1.461 RESID 35 (Y): CB 36.010 36.010 38.138 -2.127 RESID 35 (Y): H 7.663 7.663 8.262 -0.599 RESID 36 (A): N 121.480 121.480 121.977 -0.497 RESID 36 (A): HA 3.912 3.912 3.910 0.002 RESID 36 (A): CA 53.136 53.136 54.943 -1.807 RESID 36 (A): CB 14.873 14.873 18.293 -3.420 RESID 36 (A): H 8.543 8.543 8.439 0.104 RESID 37 (L): N 120.767 120.767 119.291 1.476 RESID 37 (L): HA 4.103 4.103 3.970 0.133 RESID 37 (L): CA 54.840 54.840 58.492 -3.652 RESID 37 (L): CB 40.182 40.182 42.099 -1.917 RESID 37 (L): H 8.351 8.351 8.146 0.205 RESID 38 (D): N 119.008 119.008 118.035 0.973 RESID 38 (D): HA 4.456 4.456 4.234 0.222 RESID 38 (D): CA 52.140 52.140 56.389 -4.249 RESID 38 (D): CB 38.899 38.899 41.088 -2.189 RESID 38 (D): H 7.557 7.557 8.046 -0.489 RESID 39 (H): N 118.142 118.142 117.173 0.969 RESID 39 (H): HA 4.625 4.625 4.677 -0.052 RESID 39 (H): CA 52.146 52.146 54.771 -2.625 RESID 39 (H): CB 25.506 25.506 29.628 -4.122 RESID 39 (H): H 7.094 7.094 7.747 -0.653 RESID 40 (I): N 121.885 121.885 122.465 -0.580 RESID 40 (I): HA 3.426 3.426 3.875 -0.449 RESID 40 (I): CA 62.593 62.593 61.720 0.873 RESID 40 (I): CB 36.173 36.173 37.396 -1.223 RESID 40 (I): H 7.630 7.630 8.248 -0.618 RESID 41 (D): N 114.814 114.814 118.528 -3.714 RESID 41 (D): HA 4.186 4.186 4.545 -0.359 RESID 41 (D): CA 54.016 54.016 54.019 -0.003 RESID 41 (D): CB 36.836 36.836 39.842 -3.006 RESID 41 (D): H 8.433 8.433 8.526 -0.093 RESID 42 (I): N 113.793 113.793 112.199 1.594 RESID 42 (I): HA 4.712 4.712 4.586 0.126 RESID 42 (I): CA 58.241 58.241 60.380 -2.139 RESID 42 (I): CB 34.896 34.896 38.325 -3.429 RESID 42 (I): H 7.447 7.447 7.241 0.206 RESID 43 (E): N 120.845 120.845 122.976 -2.131 RESID 43 (E): HA 4.046 4.046 4.132 -0.086 RESID 43 (E): CA 56.768 56.768 59.647 -2.879 RESID 43 (E): CB 24.017 24.017 28.802 -4.785 RESID 43 (E): H 8.195 8.195 7.954 0.241 RESID 44 (S): N 113.781 113.781 116.226 -2.445 RESID 44 (S): HA 3.944 3.944 4.173 -0.229 RESID 44 (S): CA 59.590 59.590 61.881 -2.291 RESID 44 (S): CB 59.878 59.878 62.749 -2.872 RESID 44 (S): H 8.728 8.728 8.591 0.137 RESID 45 (K): N 121.258 121.258 120.163 1.095 RESID 45 (K): HA 4.079 4.079 4.085 -0.006 RESID 45 (K): CA 56.190 56.190 59.053 -2.863 RESID 45 (K): CB 30.477 30.477 31.660 -1.183 RESID 45 (K): H 7.329 7.329 8.369 -1.040 RESID 46 (I): N 121.022 121.022 121.745 -0.723 RESID 46 (I): HA 3.363 3.363 3.896 -0.533 RESID 46 (I): CA 63.257 63.257 65.138 -1.881 RESID 46 (I): CB 36.892 36.892 37.727 -0.835 RESID 46 (I): H 7.360 7.360 8.048 -0.688 RESID 47 (I): N 118.543 118.543 119.557 -1.014 RESID 47 (I): HA 3.739 3.739 3.650 0.089 RESID 47 (I): CA 58.657 58.657 64.271 -5.614 RESID 47 (I): CB 32.128 32.128 36.340 -4.212 RESID 47 (I): H 9.378 9.378 8.220 1.158 RESID 48 (S): N 113.001 113.001 114.994 -1.993 RESID 48 (S): HA 4.016 4.016 4.226 -0.210 RESID 48 (S): CA 59.574 59.574 61.970 -2.396 RESID 48 (S): CB 60.341 60.341 62.890 -2.549 RESID 48 (S): H 7.382 7.382 8.632 -1.250 RESID 49 (L): N 120.059 120.059 123.224 -3.165 RESID 49 (L): HA 4.170 4.170 4.162 0.008 RESID 49 (L): CA 55.666 55.666 58.432 -2.766 RESID 49 (L): CB 39.750 39.750 42.069 -2.319 RESID 49 (L): H 7.477 7.477 8.297 -0.820 RESID 50 (I): N 115.429 115.429 117.522 -2.093 RESID 50 (I): HA 4.093 4.093 3.503 0.590 RESID 50 (I): CA 62.804 62.804 65.038 -2.234 RESID 50 (I): H 8.081 8.081 7.854 0.227 RESID 51 (I): N 125.106 125.106 122.039 3.067 RESID 51 (I): HA 3.455 3.455 3.566 -0.111 RESID 51 (I): CA 64.148 64.148 65.886 -1.738 RESID 51 (I): CB 35.719 35.719 37.647 -1.928 RESID 51 (I): H 8.194 8.194 8.130 0.064 RESID 52 (D): N 119.519 119.519 119.701 -0.182 RESID 52 (D): HA 4.244 4.244 4.291 -0.047 RESID 52 (D): CA 54.984 54.984 58.014 -3.030 RESID 52 (D): CB 37.865 37.865 40.874 -3.009 RESID 52 (D): H 7.850 7.850 8.314 -0.464 RESID 53 (Y): N 118.402 118.402 120.236 -1.834 RESID 53 (Y): HA 3.892 3.892 4.021 -0.129 RESID 53 (Y): CA 59.745 59.745 61.096 -1.351 RESID 53 (Y): CB 35.864 35.864 38.460 -2.596 RESID 53 (Y): H 8.260 8.260 8.733 -0.473 RESID 54 (S): N 111.626 111.626 116.382 -4.756 RESID 54 (S): HA 4.058 4.058 3.919 0.139 RESID 54 (S): CA 58.733 58.733 61.000 -2.267 RESID 54 (S): CB 62.430 62.430 63.559 -1.129 RESID 54 (S): H 7.316 7.316 8.017 -0.701 RESID 55 (R): N 114.937 114.937 121.156 -6.219 RESID 55 (R): HA 4.172 4.172 3.600 0.572 RESID 55 (R): CA 56.273 56.273 57.947 -1.674 RESID 55 (R): CB 28.250 28.250 29.555 -1.305 RESID 55 (R): H 7.901 7.901 7.443 0.458 RESID 56 (L): N 116.307 116.307 118.987 -2.680 RESID 56 (L): HA 4.203 4.203 4.054 0.149 RESID 56 (L): CA 52.800 52.800 56.792 -3.992 RESID 56 (L): CB 40.868 40.868 42.286 -1.418 RESID 56 (L): H 7.802 7.802 7.657 0.145 RESID 57 (C): N 119.062 119.062 116.573 2.489 RESID 57 (C): HA 4.240 4.240 4.226 0.014 RESID 57 (C): CA 53.750 53.750 57.787 -4.037 RESID 57 (C): CB 22.076 22.076 25.910 -3.834 RESID 57 (C): H 7.717 7.717 7.382 0.335 RESID 58 (P): HA 4.345 4.345 4.402 -0.057 RESID 58 (P): CA 60.482 60.482 64.512 -4.030 RESID 58 (P): CB 30.160 30.160 32.088 -1.928 RESID 59 (D): N 123.671 123.671 116.653 7.018 RESID 59 (D): HA 3.917 3.917 4.210 -0.293 RESID 59 (D): CA 55.814 55.814 57.914 -2.100 RESID 59 (D): CB 36.924 36.924 39.188 -2.264 RESID 59 (D): H 8.696 8.696 8.530 0.166 RESID 60 (S): N 110.600 110.600 115.384 -4.784 RESID 60 (S): HA 4.103 4.103 3.968 0.135 RESID 60 (S): CA 57.379 57.379 61.140 -3.761 RESID 60 (S): CB 61.562 61.562 62.742 -1.180 RESID 60 (S): H 8.119 8.119 8.413 -0.294 RESID 61 (H): N 122.391 122.391 119.651 2.740 RESID 61 (H): HA 4.633 4.633 4.120 0.513 RESID 61 (H): CA 54.714 54.714 58.803 -4.089 RESID 61 (H): CB 29.942 29.942 29.019 0.923 RESID 61 (H): H 8.123 8.123 8.479 -0.356 RESID 62 (K): N 121.665 121.665 118.759 2.906 RESID 62 (K): HA 3.695 3.695 3.186 0.509 RESID 62 (K): CA 55.760 55.760 59.109 -3.349 RESID 62 (K): CB 30.296 30.296 31.588 -1.292 RESID 62 (K): H 7.512 7.512 6.778 0.734 RESID 63 (L): N 117.792 117.792 119.603 -1.811 RESID 63 (L): HA 3.458 3.458 3.838 -0.380 RESID 63 (L): CA 56.625 56.625 57.075 -0.450 RESID 63 (L): CB 38.049 38.049 41.073 -3.024 RESID 63 (L): H 8.136 8.136 7.207 0.929 RESID 64 (G): N 105.340 105.340 105.662 -0.322 RESID 64 (G): CA 45.547 45.547 47.634 -2.087 RESID 64 (G): H 8.616 8.616 8.374 0.242 RESID 65 (S): N 117.745 117.745 118.488 -0.743 RESID 65 (S): HA 4.265 4.265 4.170 0.095 RESID 65 (S): CA 58.998 58.998 61.523 -2.525 RESID 65 (S): CB 67.350 67.350 62.808 4.542 RESID 65 (S): H 7.894 7.894 7.580 0.314 RESID 66 (L): N 124.161 124.161 122.841 1.320 RESID 66 (L): HA 4.301 4.301 4.067 0.234 RESID 66 (L): CA 54.055 54.055 58.155 -4.100 RESID 66 (L): CB 38.107 38.107 41.786 -3.679 RESID 66 (L): H 7.407 7.407 7.538 -0.131 RESID 67 (Y): N 121.466 121.466 117.838 3.628 RESID 67 (Y): HA 4.544 4.544 4.189 0.355 RESID 67 (Y): CA 53.439 53.439 60.077 -6.638 RESID 67 (Y): CB 34.181 34.181 37.583 -3.402 RESID 67 (Y): H 8.001 8.001 7.948 0.053 RESID 68 (I): N 121.357 121.357 120.462 0.895 RESID 68 (I): HA 3.235 3.235 3.644 -0.409 RESID 68 (I): CA 64.382 64.382 66.157 -1.775 RESID 68 (I): CB 36.080 36.080 37.926 -1.846 RESID 68 (I): H 7.811 7.811 7.982 -0.171 RESID 69 (I): N 117.955 117.955 119.496 -1.541 RESID 69 (I): HA 3.349 3.349 3.531 -0.182 RESID 69 (I): CA 63.413 63.413 65.806 -2.394 RESID 69 (I): CB 35.919 35.919 37.561 -1.642 RESID 69 (I): H 6.886 6.886 8.474 -1.588 RESID 70 (D): N 118.932 118.932 120.301 -1.369 RESID 70 (D): HA 4.396 4.396 4.717 -0.321 RESID 70 (D): CA 56.035 56.035 58.298 -2.264 RESID 70 (D): CB 41.589 41.589 41.145 0.444 RESID 70 (D): H 9.100 9.100 8.364 0.736 RESID 71 (S): N 110.354 110.354 115.698 -5.344 RESID 71 (S): HA 4.104 4.104 4.219 -0.115 RESID 71 (S): CA 58.746 58.746 61.640 -2.894 RESID 71 (S): CB 61.136 61.136 63.065 -1.929 RESID 71 (S): H 7.938 7.938 7.899 0.039 RESID 72 (I): N 117.565 117.565 120.984 -3.419 RESID 72 (I): HA 3.265 3.265 3.525 -0.260 RESID 72 (I): CA 63.649 63.649 65.056 -1.407 RESID 72 (I): CB 35.764 35.764 37.436 -1.672 RESID 72 (I): H 7.912 7.912 7.835 0.077 RESID 73 (G): N 107.350 107.350 107.583 -0.233 RESID 73 (G): CA 44.747 44.747 47.008 -2.261 RESID 73 (G): H 8.847 8.847 8.479 0.368 RESID 74 (R): N 118.068 118.068 122.830 -4.762 RESID 74 (R): HA 3.950 3.950 3.898 0.052 RESID 74 (R): CA 59.172 59.172 59.536 -0.364 RESID 74 (R): CB 27.672 27.672 30.157 -2.485 RESID 74 (R): H 8.705 8.705 8.146 0.559 RESID 75 (A): N 123.817 123.817 122.156 1.661 RESID 75 (A): HA 4.216 4.216 4.022 0.194 RESID 75 (A): CA 52.862 52.862 55.241 -2.379 RESID 75 (A): CB 15.401 15.401 18.450 -3.049 RESID 75 (A): H 7.673 7.673 7.939 -0.266 RESID 76 (Y): N 119.918 119.918 118.849 1.069 RESID 76 (Y): HA 4.537 4.537 4.156 0.381 RESID 76 (Y): CA 55.093 55.093 60.029 -4.936 RESID 76 (Y): CB 33.803 33.803 37.732 -3.929 RESID 76 (Y): H 8.659 8.659 8.414 0.245 RESID 77 (L): N 123.387 123.387 120.536 2.851 RESID 77 (L): HA 3.814 3.814 3.842 -0.028 RESID 77 (L): CA 55.175 55.175 58.292 -3.117 RESID 77 (L): CB 39.874 39.874 40.931 -1.057 RESID 77 (L): H 8.756 8.756 8.636 0.120 RESID 78 (D): N 120.181 120.181 118.660 1.521 RESID 78 (D): HA 4.295 4.295 4.244 0.051 RESID 78 (D): CA 54.803 54.803 57.830 -3.027 RESID 78 (D): CB 37.823 37.823 40.657 -2.834 RESID 78 (D): H 7.891 7.891 8.198 -0.307 RESID 79 (E): N 120.503 120.503 118.951 1.552 RESID 79 (E): HA 4.018 4.018 3.922 0.096 RESID 79 (E): CA 56.474 56.474 59.415 -2.941 RESID 79 (E): CB 27.204 27.204 29.291 -2.087 RESID 79 (E): H 7.502 7.502 8.010 -0.508 RESID 80 (T): N 111.013 111.013 114.211 -3.198 RESID 80 (T): HA 4.151 4.151 3.903 0.248 RESID 80 (T): CA 61.984 61.984 65.229 -3.245 RESID 80 (T): CB 67.420 67.420 68.946 -1.526 RESID 80 (T): H 7.883 7.883 7.730 0.153 RESID 81 (R): N 120.172 120.172 119.367 0.805 RESID 81 (R): HA 4.079 4.079 3.990 0.089 RESID 81 (R): CA 55.137 55.137 59.050 -3.913 RESID 81 (R): H 7.471 7.471 8.209 -0.738 RESID 82 (S): N 113.571 113.571 113.558 0.013 RESID 82 (S): HA 4.329 4.329 4.231 0.098 RESID 82 (S): CA 56.193 56.193 60.968 -4.775 RESID 82 (S): CB 72.312 72.312 63.258 9.054 RESID 82 (S): H 7.744 7.744 7.997 -0.253 RESID 83 (N): N 119.990 119.990 117.361 2.629 RESID 83 (N): HA 4.742 4.742 4.853 -0.111 RESID 83 (N): CA 50.163 50.163 54.029 -3.865 RESID 83 (N): H 7.792 7.792 7.851 -0.059 RESID 84 (S): N 116.799 116.799 110.913 5.886 RESID 84 (S): HA 4.291 4.291 4.536 -0.245 RESID 84 (S): CA 56.325 56.325 57.713 -1.388 RESID 84 (S): H 8.352 8.352 7.857 0.495 RESID 85 (N): N 120.087 120.087 119.418 0.669 RESID 85 (N): HA 4.667 4.667 5.040 -0.373 RESID 85 (N): CA 50.808 50.808 52.821 -2.013 RESID 85 (N): H 8.362 8.362 8.511 -0.149 RESID 86 (S): N 116.068 116.068 118.572 -2.504 RESID 86 (S): HA 4.362 4.362 4.666 -0.304 RESID 86 (S): CA 55.853 55.853 57.564 -1.711 RESID 86 (S): H 8.102 8.102 8.424 -0.322 RESID 87 (S): N 117.615 117.615 115.397 2.218 RESID 87 (S): HA 4.302 4.302 4.655 -0.353 RESID 87 (S): CA 55.608 55.608 58.704 -3.096 RESID 87 (S): H 8.269 8.269 8.392 -0.123 RESID 88 (S): N 122.455 122.455 119.491 2.964 RESID 88 (S): CA 53.710 53.710 58.751 -5.041 RESID 88 (S): H 8.377 8.377 8.822 -0.445 RESID 89 (N): N 115.430 115.430 117.904 -2.474 RESID 89 (N): CA 58.900 58.900 55.104 3.796 RESID 89 (N): H 8.141 8.141 8.861 -0.720 RESID 90 (K): N 128.071 128.071 114.430 13.641 RESID 90 (K): CA 55.381 55.381 53.709 1.672 RESID 90 (K): H 7.961 7.961 7.487 0.474 RESID 91 (P): HA 3.405 3.405 4.586 -1.181 RESID 91 (P): CA 60.621 60.621 62.843 -2.223 RESID 91 (P): CB 28.693 28.693 32.293 -3.600 RESID 92 (G): N 112.403 112.403 104.704 7.699 RESID 92 (G): CA 43.305 43.305 46.292 -2.987 RESID 92 (G): H 10.139 10.139 8.525 1.614 RESID 93 (T): N 106.254 106.254 111.539 -5.285 RESID 93 (T): HA 4.527 4.527 5.116 -0.589 RESID 93 (T): CA 56.663 56.663 59.854 -3.191 RESID 93 (T): CB 70.927 70.927 71.001 -0.074 RESID 93 (T): H 7.180 7.180 7.372 -0.192 RESID 94 (C): N 121.465 121.465 117.728 3.737 RESID 94 (C): HA 3.450 3.450 3.730 -0.280 RESID 94 (C): CA 60.867 60.867 62.038 -1.171 RESID 94 (C): CB 25.246 25.246 27.194 -1.948 RESID 94 (C): H 8.777 8.777 8.467 0.310 RESID 95 (A): N 119.619 119.619 124.404 -4.785 RESID 95 (A): HA 3.842 3.842 3.813 0.029 RESID 95 (A): CA 52.745 52.745 55.389 -2.644 RESID 95 (A): CB 15.704 15.704 17.845 -2.141 RESID 95 (A): H 8.392 8.392 8.345 0.047 RESID 96 (H): N 118.081 118.081 119.037 -0.956 RESID 96 (H): HA 4.206 4.206 4.180 0.026 RESID 96 (H): CA 57.691 57.691 59.801 -2.110 RESID 96 (H): CB 27.084 27.084 29.496 -2.412 RESID 96 (H): H 7.631 7.631 8.441 -0.810 RESID 97 (A): N 123.652 123.652 122.768 0.884 RESID 97 (A): HA 3.941 3.941 4.226 -0.285 RESID 97 (A): CA 53.158 53.158 55.318 -2.160 RESID 97 (A): CB 17.664 17.664 18.552 -0.888 RESID 97 (A): H 7.347 7.347 7.840 -0.493 RESID 98 (I): N 115.278 115.278 118.754 -3.476 RESID 98 (I): HA 3.524 3.524 3.423 0.101 RESID 98 (I): CA 62.983 62.983 66.046 -3.062 RESID 98 (I): CB 35.667 35.667 37.421 -1.754 RESID 98 (I): H 7.916 7.916 8.566 -0.650 RESID 99 (N): N 120.684 120.684 118.038 2.646 RESID 99 (N): HA 4.404 4.404 4.384 0.020 RESID 99 (N): CA 54.139 54.139 56.496 -2.357 RESID 99 (N): CB 36.245 36.245 38.098 -1.853 RESID 99 (N): H 7.978 7.978 7.918 0.060 RESID 100 (T): N 117.791 117.791 116.995 0.796 RESID 100 (T): HA 3.630 3.630 3.942 -0.312 RESID 100 (T): CA 63.899 63.899 66.163 -2.264 RESID 100 (T): CB 66.038 66.038 68.739 -2.701 RESID 100 (T): H 8.295 8.295 8.170 0.125 RESID 101 (L): HA 3.718 3.718 3.916 -0.198 RESID 101 (L): CA 54.425 54.425 58.085 -3.660 RESID 101 (L): CB 41.188 41.188 41.555 -0.367 RESID 101 (L): H 7.825 7.825 8.358 -0.533 RESID 102 (G): N 105.767 105.767 103.868 1.899 RESID 102 (G): CA 45.341 45.341 46.947 -1.606 RESID 102 (G): H 8.591 8.591 8.263 0.328 RESID 103 (E): N 116.366 116.366 119.756 -3.390 RESID 103 (E): HA 4.067 4.067 4.352 -0.285 RESID 103 (E): CA 55.446 55.446 57.976 -2.530 RESID 103 (E): CB 27.377 27.377 30.155 -2.778 RESID 103 (E): H 7.471 7.471 7.903 -0.432 RESID 104 (V): N 108.377 108.377 112.675 -4.298 RESID 104 (V): HA 4.756 4.756 4.465 0.291 RESID 104 (V): CA 57.855 57.855 62.658 -4.803 RESID 104 (V): CB 30.878 30.878 33.649 -2.771 RESID 104 (V): H 7.016 7.016 7.833 -0.817 RESID 105 (I): N 123.784 123.784 122.878 0.906 RESID 105 (I): HA 3.754 3.754 3.634 0.120 RESID 105 (I): CA 58.400 58.400 64.722 -6.322 RESID 105 (I): CB 35.411 35.411 37.840 -2.429 RESID 105 (I): H 7.197 7.197 8.737 -1.540 RESID 106 (Q): N 121.117 121.117 118.463 2.654 RESID 106 (Q): HA 3.655 3.655 3.783 -0.128 RESID 106 (Q): CA 58.334 58.334 59.185 -0.851 RESID 106 (Q): CB 26.892 26.892 27.264 -0.372 RESID 106 (Q): H 8.549 8.549 8.627 -0.078 RESID 107 (E): N 122.716 122.716 121.557 1.159 RESID 107 (E): HA 3.837 3.837 4.079 -0.242 RESID 107 (E): CA 56.588 56.588 58.631 -2.043 RESID 107 (E): CB 26.534 26.534 28.925 -2.391 RESID 107 (E): H 7.762 7.762 7.996 -0.234 RESID 108 (L): N 116.615 116.615 121.319 -4.704 RESID 108 (L): HA 3.979 3.979 3.983 -0.004 RESID 108 (L): CA 54.794 54.794 57.902 -3.108 RESID 108 (L): CB 38.497 38.497 41.623 -3.126 RESID 108 (L): H 8.016 8.016 7.583 0.433 RESID 109 (L): N 118.708 118.708 119.130 -0.422 RESID 109 (L): HA 3.840 3.840 3.799 0.041 RESID 109 (L): CA 55.726 55.726 58.845 -3.119 RESID 109 (L): CB 41.322 41.322 41.673 -0.351 RESID 109 (L): H 8.801 8.801 8.494 0.307 RESID 110 (S): N 114.083 114.083 114.139 -0.056 RESID 110 (S): HA 3.848 3.848 3.358 0.490 RESID 110 (S): CA 60.127 60.127 61.392 -1.265 RESID 110 (S): CB 60.300 60.300 61.949 -1.649 RESID 110 (S): H 8.161 8.161 7.952 0.209 RESID 111 (D): N 120.151 120.151 122.839 -2.688 RESID 111 (D): HA 4.342 4.342 4.231 0.111 RESID 111 (D): CA 54.767 54.767 57.074 -2.307 RESID 111 (D): CB 39.744 39.744 40.300 -0.556 RESID 111 (D): H 7.614 7.614 8.007 -0.393 RESID 112 (A): N 116.927 116.927 122.440 -5.513 RESID 112 (A): HA 3.589 3.589 3.896 -0.307 RESID 112 (A): CA 52.723 52.723 55.134 -2.411 RESID 112 (A): CB 17.647 17.647 18.582 -0.935 RESID 112 (A): H 7.662 7.662 7.852 -0.190 RESID 113 (I): N 119.039 119.039 117.893 1.146 RESID 113 (I): HA 3.227 3.227 3.555 -0.328 RESID 113 (I): CA 63.680 63.680 64.651 -0.971 RESID 113 (I): CB 36.159 36.159 37.716 -1.557 RESID 113 (I): H 8.681 8.681 8.109 0.572 RESID 114 (A): N 120.055 120.055 121.677 -1.622 RESID 114 (A): HA 3.907 3.907 3.995 -0.088 RESID 114 (A): CA 52.588 52.588 54.754 -2.166 RESID 114 (A): CB 16.131 16.131 18.797 -2.666 RESID 114 (A): H 7.716 7.716 8.154 -0.438 RESID 115 (K): N 113.845 113.845 117.593 -3.748 RESID 115 (K): HA 4.083 4.083 4.161 -0.078 RESID 115 (K): CA 53.955 53.955 57.376 -3.421 RESID 115 (K): CB 31.633 31.633 32.417 -0.784 RESID 115 (K): H 7.248 7.248 7.996 -0.748 RESID 116 (S): N 115.794 115.794 113.964 1.830 RESID 116 (S): HA 4.503 4.503 4.600 -0.097 RESID 116 (S): CA 57.848 57.848 59.059 -1.211 RESID 116 (S): CB 63.380 63.380 64.093 -0.713 RESID 116 (S): H 7.124 7.124 7.926 -0.802 RESID 117 (N): N 119.747 119.747 120.481 -0.734 RESID 117 (N): HA 4.522 4.522 4.904 -0.382 RESID 117 (N): CA 49.342 49.342 52.151 -2.809 RESID 117 (N): CB 35.282 35.282 39.175 -3.893 RESID 117 (N): H 8.457 8.457 7.818 0.639 RESID 118 (Q): N 117.591 117.591 118.345 -0.754 RESID 118 (Q): HA 3.777 3.777 3.872 -0.095 RESID 118 (Q): CA 57.184 57.184 59.709 -2.525 RESID 118 (Q): CB 31.541 31.541 28.122 3.419 RESID 118 (Q): H 8.418 8.418 8.826 -0.408 RESID 119 (D): N 119.281 119.281 118.612 0.669 RESID 119 (D): HA 4.290 4.290 4.394 -0.104 RESID 119 (D): CA 54.593 54.593 57.383 -2.790 RESID 119 (D): CB 38.903 38.903 40.238 -1.335 RESID 119 (D): H 7.973 7.973 8.640 -0.667 RESID 120 (H): N 118.871 118.871 117.636 1.235 RESID 120 (H): HA 4.340 4.340 4.102 0.238 RESID 120 (H): CA 55.758 55.758 58.927 -3.169 RESID 120 (H): CB 27.728 27.728 29.645 -1.917 RESID 120 (H): H 8.702 8.702 8.084 0.618 RESID 121 (K): N 120.739 120.739 118.599 2.140 RESID 121 (K): HA 3.768 3.768 3.887 -0.119 RESID 121 (K): CA 59.685 59.685 59.694 -0.009 RESID 121 (K): CB 30.924 30.924 31.265 -0.341 RESID 121 (K): H 8.990 8.990 8.733 0.257 RESID 122 (E): N 117.889 117.889 120.065 -2.176 RESID 122 (E): HA 4.062 4.062 3.977 0.085 RESID 122 (E): CA 56.105 56.105 59.489 -3.384 RESID 122 (E): CB 26.691 26.691 29.510 -2.819 RESID 122 (E): H 7.615 7.615 7.756 -0.141 RESID 123 (K): N 119.139 119.139 118.608 0.531 RESID 123 (K): HA 3.959 3.959 4.028 -0.069 RESID 123 (K): CA 56.602 56.602 58.669 -2.067 RESID 123 (K): CB 30.223 30.223 31.863 -1.640 RESID 123 (K): H 7.550 7.550 7.676 -0.126 RESID 124 (I): N 123.103 123.103 119.854 3.249 RESID 124 (I): HA 3.226 3.226 3.542 -0.316 RESID 124 (I): CA 63.684 63.684 65.651 -1.967 RESID 124 (I): CB 34.743 34.743 37.503 -2.760 RESID 124 (I): H 8.356 8.356 7.894 0.462 RESID 125 (R): N 122.162 122.162 119.902 2.260 RESID 125 (R): HA 3.106 3.106 3.875 -0.769 RESID 125 (R): CA 58.024 58.024 59.521 -1.497 RESID 125 (R): CB 31.971 31.971 30.092 1.879 RESID 125 (R): H 7.988 7.988 8.014 -0.026 RESID 126 (M): N 115.215 115.215 119.106 -3.891 RESID 126 (M): HA 3.973 3.973 4.142 -0.169 RESID 126 (M): CA 55.896 55.896 57.787 -1.891 RESID 126 (M): CB 29.856 29.856 31.903 -2.047 RESID 126 (M): H 7.455 7.455 7.822 -0.367 RESID 127 (L): N 122.351 122.351 120.473 1.878 RESID 127 (L): HA 3.552 3.552 3.668 -0.116 RESID 127 (L): CA 54.788 54.788 58.056 -3.268 RESID 127 (L): CB 39.278 39.278 41.178 -1.900 RESID 127 (L): H 7.479 7.479 7.771 -0.292 RESID 128 (L): HA 3.883 3.883 3.856 0.027 RESID 128 (L): CA 55.347 55.347 58.801 -3.454 RESID 128 (L): CB 38.809 38.809 41.669 -2.860 RESID 128 (L): H 7.841 7.841 7.973 -0.132 RESID 129 (D): N 116.915 116.915 119.553 -2.638 RESID 129 (D): HA 4.387 4.387 4.510 -0.123 RESID 129 (D): CA 52.599 52.599 57.526 -4.927 RESID 129 (D): CB 37.866 37.866 40.755 -2.889 RESID 129 (D): H 7.034 7.034 7.843 -0.809 RESID 130 (I): N 124.155 124.155 120.091 4.064 RESID 130 (I): HA 3.643 3.643 3.650 -0.007 RESID 130 (I): CA 63.376 63.376 65.648 -2.272 RESID 130 (I): CB 34.784 34.784 37.858 -3.074 RESID 130 (I): H 7.671 7.671 7.598 0.073 RESID 131 (W): N 125.421 125.421 120.665 4.756 RESID 131 (W): H 8.831 8.831 7.917 0.914 RESID 142 (L): HA 7.439 7.439 4.856 2.583 RESID 143 (N): HA 4.483 4.483 4.331 0.152 RESID 143 (N): CA 51.737 51.737 56.041 -4.304 RESID 144 (A): N 121.013 121.013 124.305 -3.292 RESID 144 (A): HA 4.104 4.104 4.168 -0.064 RESID 144 (A): CA 52.678 52.678 54.710 -2.032 RESID 144 (A): CB 15.376 15.376 18.767 -3.391 RESID 144 (A): H 8.212 8.212 8.135 0.077 RESID 145 (I): N 117.646 117.646 115.805 1.841 RESID 145 (I): HA 3.828 3.828 3.870 -0.042 RESID 145 (I): CA 58.344 58.344 62.992 -4.648 RESID 145 (I): CB 37.142 37.142 36.495 0.647 RESID 145 (I): H 7.183 7.183 7.846 -0.663 RESID 146 (R): N 121.150 121.150 120.950 0.200 RESID 146 (R): HA 3.902 3.902 3.846 0.056 RESID 146 (R): CA 58.465 58.465 58.666 -0.201 RESID 146 (R): CB 27.783 27.783 29.923 -2.140 RESID 146 (R): H 8.477 8.477 7.613 0.864 RESID 147 (S): N 111.836 111.836 115.988 -4.152 RESID 147 (S): HA 4.162 4.162 4.324 -0.162 RESID 147 (S): CA 58.642 58.642 58.703 -0.061 RESID 147 (S): CB 60.972 60.972 62.659 -1.687 RESID 147 (S): H 8.187 8.187 7.861 0.326 RESID 148 (K): N 118.675 118.675 127.972 -9.297 RESID 148 (K): HA 4.138 4.138 3.959 0.179 RESID 148 (K): CA 56.017 56.017 59.636 -3.619 RESID 148 (K): CB 31.780 31.780 31.708 0.072 RESID 148 (K): H 7.837 7.837 8.356 -0.519 RESID 149 (C): N 113.256 113.256 118.733 -5.477 RESID 149 (C): HA 4.592 4.592 4.057 0.535 RESID 149 (C): CA 52.012 52.012 62.468 -10.456 RESID 149 (C): H 8.267 8.267 8.101 0.166 RESID 150 (F): N 116.623 116.623 120.303 -3.680 RESID 150 (F): HA 4.944 4.944 3.984 0.960 RESID 150 (F): CA 54.409 54.409 62.030 -7.621 RESID 150 (F): CB 37.053 37.053 37.904 -0.851 RESID 150 (F): H 7.373 7.373 8.421 -1.048 RESID 151 (A): N 122.583 122.583 121.261 1.322 RESID 151 (A): HA 4.179 4.179 3.871 0.308 RESID 151 (A): CA 50.641 50.641 55.329 -4.688 RESID 151 (A): CB 15.939 15.939 18.401 -2.462 RESID 151 (A): H 7.710 7.710 8.531 -0.821 RESID 152 (M): N 118.250 118.250 117.260 0.990 RESID 152 (M): HA 4.262 4.262 4.097 0.165 RESID 152 (M): CA 53.482 53.482 58.739 -5.257 RESID 152 (M): CB 30.488 30.488 32.501 -2.013 RESID 152 (M): H 8.086 8.086 8.131 -0.045 RESID 153 (D): N 121.780 121.780 120.184 1.596 RESID 153 (D): HA 4.478 4.478 4.355 0.123 RESID 153 (D): CA 51.626 51.626 56.919 -5.293 RESID 153 (D): CB 38.460 38.460 41.360 -2.900 RESID 153 (D): H 8.299 8.299 7.941 0.358 RESID 154 (L): N 122.337 122.337 116.984 5.353 RESID 154 (L): HA 4.108 4.108 4.037 0.071 RESID 154 (L): CA 52.853 52.853 56.566 -3.713 RESID 154 (L): CB 39.716 39.716 41.532 -1.815 RESID 154 (L): H 8.072 8.072 7.813 0.259 RESID 155 (E): N 119.995 119.995 118.543 1.452 RESID 155 (E): HA 3.995 3.995 4.091 -0.096 RESID 155 (E): CA 54.299 54.299 57.134 -2.835 RESID 155 (E): CB 27.634 27.634 29.217 -1.583 RESID 155 (E): H 8.151 8.151 7.896 0.255 RESID 156 (H): N 118.980 118.980 121.708 -2.728 RESID 156 (H): HA 4.220 4.220 4.258 -0.038 RESID 156 (H): CA 53.443 53.443 57.094 -3.651 RESID 156 (H): H 8.007 8.007 8.252 -0.245 RESID 157 (H): N 121.956 121.956 118.100 3.856 RESID 157 (H): HA 4.411 4.411 4.495 -0.084 RESID 157 (H): CA 53.252 53.252 57.553 -4.301 RESID 157 (H): H 8.580 8.580 8.413 0.167 RESID 158 (H): N 125.474 125.474 120.203 5.271 RESID 158 (H): CA 54.628 54.628 55.407 -0.779 RESID 158 (H): H 7.906 7.906 8.443 -0.537 N HA C CA CB H RESID 5 (D): 3.161 -0.412 ----- -0.918 -2.618 -0.051 RESID 6 (D): 1.325 -0.171 ----- -1.655 -3.499 0.621 RESID 7 (F): 2.057 -0.273 ----- -2.264 -2.610 -0.311 RESID 8 (Q): -2.613 -0.130 ----- -4.278 -3.288 -0.341 RESID 9 (N): 0.130 0.001 ----- -2.542 -2.121 0.042 RESID 10 (F): 3.589 -0.250 ----- -1.719 -3.023 -0.144 RESID 11 (V): -0.027 -0.220 ----- -2.114 -0.732 -0.296 RESID 12 (A): -1.838 0.060 ----- -3.100 -2.466 -0.382 RESID 13 (T): 0.119 -0.129 ----- -2.281 -3.475 -0.073 RESID 14 (L): 4.408 -0.074 ----- -2.495 -2.308 0.454 RESID 15 (E): -2.281 -0.032 ----- -3.330 -2.077 0.067 RESID 16 (S): -0.005 0.000 ----- -2.433 -2.651 -0.371 RESID 17 (F): 2.170 -0.308 ----- -1.043 -1.956 0.017 RESID 18 (K): -1.258 -0.162 ----- -2.024 -2.299 -0.009 RESID 19 (D): -3.364 0.046 ----- -3.682 -3.233 -0.437 RESID 20 (L): 2.865 -0.022 ----- -5.144 ----- -0.429 RESID 21 (K): 7.954 -0.389 ----- -0.657 -1.542 0.693 RESID 22 (S): -4.954 -0.033 ----- -4.423 -0.766 0.554 RESID 23 (G): -1.393 ----- ----- -1.379 ----- -1.946 RESID 24 (I): 0.903 -0.682 ----- -0.701 -1.770 0.385 RESID 25 (S): -1.869 0.396 ----- -4.570 -2.268 -3.190 RESID 26 (G): 5.926 ----- ----- -1.678 ----- -0.393 RESID 27 (S): 4.651 0.372 ----- -2.608 -0.696 1.359 RESID 28 (R): 3.558 0.100 ----- -1.988 -0.798 0.249 RESID 29 (I): 0.450 -0.201 ----- -0.664 -1.861 0.557 RESID 30 (K): 3.543 0.089 ----- -2.704 -2.807 -0.099 RESID 31 (K): 1.117 -0.011 ----- -1.426 -1.920 -0.273 RESID 32 (L): -1.030 -0.196 ----- -3.523 -1.763 -0.086 RESID 33 (T): 1.103 -0.329 ----- -2.292 -1.763 -0.548 RESID 34 (T): 0.779 -0.096 ----- -2.156 -2.230 0.650 RESID 35 (Y): -2.358 0.218 ----- -1.461 -2.127 -0.599 RESID 36 (A): -0.497 0.002 ----- -1.807 -3.420 0.104 RESID 37 (L): 1.476 0.133 ----- -3.652 -1.917 0.205 RESID 38 (D): 0.973 0.222 ----- -4.249 -2.189 -0.489 RESID 39 (H): 0.969 -0.052 ----- -2.625 -4.122 -0.653 RESID 40 (I): -0.580 -0.449 ----- 0.873 -1.223 -0.618 RESID 41 (D): -3.714 -0.359 ----- -0.003 -3.006 -0.093 RESID 42 (I): 1.594 0.126 ----- -2.139 -3.429 0.206 RESID 43 (E): -2.131 -0.086 ----- -2.879 -4.785 0.241 RESID 44 (S): -2.445 -0.229 ----- -2.291 -2.872 0.137 RESID 45 (K): 1.095 -0.006 ----- -2.863 -1.183 -1.040 RESID 46 (I): -0.723 -0.533 ----- -1.881 -0.835 -0.688 RESID 47 (I): -1.014 0.089 ----- -5.614 -4.212 1.158 RESID 48 (S): -1.993 -0.210 ----- -2.396 -2.549 -1.250 RESID 49 (L): -3.165 0.008 ----- -2.766 -2.319 -0.820 RESID 50 (I): -2.093 0.590 ----- -2.234 ----- 0.227 RESID 51 (I): 3.067 -0.111 ----- -1.738 -1.928 0.064 RESID 52 (D): -0.182 -0.047 ----- -3.030 -3.009 -0.464 RESID 53 (Y): -1.834 -0.129 ----- -1.351 -2.596 -0.473 RESID 54 (S): -4.756 0.139 ----- -2.267 -1.129 -0.701 RESID 55 (R): -6.219 0.572 ----- -1.674 -1.305 0.458 RESID 56 (L): -2.680 0.149 ----- -3.992 -1.418 0.145 RESID 57 (C): 2.489 0.014 ----- -4.037 -3.834 0.335 RESID 58 (P): ----- -0.057 ----- -4.030 -1.928 ----- RESID 59 (D): 7.018 -0.293 ----- -2.100 -2.264 0.166 RESID 60 (S): -4.784 0.135 ----- -3.761 -1.180 -0.294 RESID 61 (H): 2.740 0.513 ----- -4.089 0.923 -0.356 RESID 62 (K): 2.906 0.509 ----- -3.349 -1.292 0.734 RESID 63 (L): -1.811 -0.380 ----- -0.450 -3.024 0.929 RESID 64 (G): -0.322 ----- ----- -2.087 ----- 0.242 RESID 65 (S): -0.743 0.095 ----- -2.525 4.542 0.314 RESID 66 (L): 1.320 0.234 ----- -4.100 -3.679 -0.131 RESID 67 (Y): 3.628 0.355 ----- -6.638 -3.402 0.053 RESID 68 (I): 0.895 -0.409 ----- -1.775 -1.846 -0.171 RESID 69 (I): -1.541 -0.182 ----- -2.394 -1.642 -1.588 RESID 70 (D): -1.369 -0.321 ----- -2.264 0.444 0.736 RESID 71 (S): -5.344 -0.115 ----- -2.894 -1.929 0.039 RESID 72 (I): -3.419 -0.260 ----- -1.407 -1.672 0.077 RESID 73 (G): -0.233 ----- ----- -2.261 ----- 0.368 RESID 74 (R): -4.762 0.052 ----- -0.364 -2.485 0.559 RESID 75 (A): 1.661 0.194 ----- -2.379 -3.049 -0.266 RESID 76 (Y): 1.069 0.381 ----- -4.936 -3.929 0.245 RESID 77 (L): 2.851 -0.028 ----- -3.117 -1.057 0.120 RESID 78 (D): 1.521 0.051 ----- -3.027 -2.834 -0.307 RESID 79 (E): 1.552 0.096 ----- -2.941 -2.087 -0.508 RESID 80 (T): -3.198 0.248 ----- -3.245 -1.526 0.153 RESID 81 (R): 0.805 0.089 ----- -3.913 ----- -0.738 RESID 82 (S): 0.013 0.098 ----- -4.775 9.054 -0.253 RESID 83 (N): 2.629 -0.111 ----- -3.865 ----- -0.059 RESID 84 (S): 5.886 -0.245 ----- -1.388 ----- 0.495 RESID 85 (N): 0.669 -0.373 ----- -2.013 ----- -0.149 RESID 86 (S): -2.504 -0.304 ----- -1.711 ----- -0.322 RESID 87 (S): 2.218 -0.353 ----- -3.096 ----- -0.123 RESID 88 (S): 2.964 ----- ----- -5.041 ----- -0.445 RESID 89 (N): -2.474 ----- ----- 3.796 ----- -0.720 RESID 90 (K): 13.641 ----- ----- 1.672 ----- 0.474 RESID 91 (P): ----- -1.181 ----- -2.223 -3.600 ----- RESID 92 (G): 7.699 ----- ----- -2.987 ----- 1.614 RESID 93 (T): -5.285 -0.589 ----- -3.191 -0.074 -0.192 RESID 94 (C): 3.737 -0.280 ----- -1.171 -1.948 0.310 RESID 95 (A): -4.785 0.029 ----- -2.644 -2.141 0.047 RESID 96 (H): -0.956 0.026 ----- -2.110 -2.412 -0.810 RESID 97 (A): 0.884 -0.285 ----- -2.160 -0.888 -0.493 RESID 98 (I): -3.476 0.101 ----- -3.062 -1.754 -0.650 RESID 99 (N): 2.646 0.020 ----- -2.357 -1.853 0.060 RESID 100 (T): 0.796 -0.312 ----- -2.264 -2.701 0.125 RESID 101 (L): ----- -0.198 ----- -3.660 -0.367 -0.533 RESID 102 (G): 1.899 ----- ----- -1.606 ----- 0.328 RESID 103 (E): -3.390 -0.285 ----- -2.530 -2.778 -0.432 RESID 104 (V): -4.298 0.291 ----- -4.803 -2.771 -0.817 RESID 105 (I): 0.906 0.120 ----- -6.322 -2.429 -1.540 RESID 106 (Q): 2.654 -0.128 ----- -0.851 -0.372 -0.078 RESID 107 (E): 1.159 -0.242 ----- -2.043 -2.391 -0.234 RESID 108 (L): -4.704 -0.004 ----- -3.108 -3.126 0.433 RESID 109 (L): -0.422 0.041 ----- -3.119 -0.351 0.307 RESID 110 (S): -0.056 0.490 ----- -1.265 -1.649 0.209 RESID 111 (D): -2.688 0.111 ----- -2.307 -0.556 -0.393 RESID 112 (A): -5.513 -0.307 ----- -2.411 -0.935 -0.190 RESID 113 (I): 1.146 -0.328 ----- -0.971 -1.557 0.572 RESID 114 (A): -1.622 -0.088 ----- -2.166 -2.666 -0.438 RESID 115 (K): -3.748 -0.078 ----- -3.421 -0.784 -0.748 RESID 116 (S): 1.830 -0.097 ----- -1.211 -0.713 -0.802 RESID 117 (N): -0.734 -0.382 ----- -2.809 -3.893 0.639 RESID 118 (Q): -0.754 -0.095 ----- -2.525 3.419 -0.408 RESID 119 (D): 0.669 -0.104 ----- -2.790 -1.335 -0.667 RESID 120 (H): 1.235 0.238 ----- -3.169 -1.917 0.618 RESID 121 (K): 2.140 -0.119 ----- -0.009 -0.341 0.257 RESID 122 (E): -2.176 0.085 ----- -3.384 -2.819 -0.141 RESID 123 (K): 0.531 -0.069 ----- -2.067 -1.640 -0.126 RESID 124 (I): 3.249 -0.316 ----- -1.967 -2.760 0.462 RESID 125 (R): 2.260 -0.769 ----- -1.497 1.879 -0.026 RESID 126 (M): -3.891 -0.169 ----- -1.891 -2.047 -0.367 RESID 127 (L): 1.878 -0.116 ----- -3.268 -1.900 -0.292 RESID 128 (L): ----- 0.027 ----- -3.454 -2.860 -0.132 RESID 129 (D): -2.638 -0.123 ----- -4.927 -2.889 -0.809 RESID 130 (I): 4.064 -0.007 ----- -2.272 -3.074 0.073 RESID 131 (W): 4.756 ----- ----- ----- ----- 0.914 RESID 142 (L): ----- 2.583 ----- ----- ----- ----- RESID 143 (N): ----- 0.152 ----- -4.304 ----- ----- RESID 144 (A): -3.292 -0.064 ----- -2.032 -3.391 0.077 RESID 145 (I): 1.841 -0.042 ----- -4.648 0.647 -0.663 RESID 146 (R): 0.200 0.056 ----- -0.201 -2.140 0.864 RESID 147 (S): -4.152 -0.162 ----- -0.061 -1.687 0.326 RESID 148 (K): -9.297 0.179 ----- -3.619 0.072 -0.519 RESID 149 (C): -5.477 0.535 ----- -10.456 ----- 0.166 RESID 150 (F): -3.680 0.960 ----- -7.621 -0.851 -1.048 RESID 151 (A): 1.322 0.308 ----- -4.688 -2.462 -0.821 RESID 152 (M): 0.990 0.165 ----- -5.257 -2.013 -0.045 RESID 153 (D): 1.596 0.123 ----- -5.293 -2.900 0.358 RESID 154 (L): 5.353 0.071 ----- -3.713 -1.815 0.259 RESID 155 (E): 1.452 -0.096 ----- -2.835 -1.583 0.255 RESID 156 (H): -2.728 -0.038 ----- -3.651 ----- -0.245 RESID 157 (H): 3.856 -0.084 ----- -4.301 ----- 0.167 RESID 158 (H): 5.271 ----- ----- -0.779 ----- -0.537 DATA CS_STAT_INFO N RMS: 3.278 ppm Count: 138 Average Difference: -0.117 +/- 3.288 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 146 Average Difference: 0.023 +/- 0.354 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: 3.145 ppm Count: 143 Average Difference: 2.675 +/- 1.660 ppm DATA CS_STAT_INFO CB RMS: 2.492 ppm Count: 120 Average Difference: 1.841 +/- 1.686 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 140 Average Difference: 0.106 +/- 0.608 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (D): HA 4.315 4.315 4.597 -0.282 RESID 4 (D): CA 51.714 51.714 54.498 -2.784 RESID 5 (D): N 120.880 120.880 119.320 1.560 RESID 5 (D): HA 4.454 4.454 4.450 0.004 RESID 5 (D): CA 52.575 52.575 55.075 -2.500 RESID 5 (D): CB 38.724 38.724 41.387 -2.663 RESID 5 (D): H 8.277 8.277 8.622 -0.345 RESID 6 (D): N 120.876 120.876 118.261 2.615 RESID 6 (D): HA 4.482 4.482 4.842 -0.360 RESID 6 (D): CA 52.962 52.962 53.104 -0.142 RESID 6 (D): CB 38.558 38.558 42.060 -3.502 RESID 6 (D): H 8.497 8.497 7.921 0.576 RESID 7 (F): N 122.789 122.789 119.671 3.118 RESID 7 (F): HA 4.109 4.109 4.370 -0.261 RESID 7 (F): CA 58.870 58.870 60.389 -1.520 RESID 7 (F): CB 36.667 36.667 39.630 -2.963 RESID 7 (F): H 8.337 8.337 8.753 -0.416 RESID 8 (Q): N 116.255 116.255 120.080 -3.825 RESID 8 (Q): HA 3.749 3.749 3.843 -0.094 RESID 8 (Q): CA 55.726 55.726 59.864 -4.138 RESID 8 (Q): CB 24.788 24.788 28.254 -3.466 RESID 8 (Q): H 8.488 8.488 8.461 0.027 RESID 9 (N): N 118.242 118.242 118.468 -0.226 RESID 9 (N): HA 4.314 4.314 4.297 0.017 RESID 9 (N): CA 53.575 53.575 55.756 -2.181 RESID 9 (N): CB 36.253 36.253 37.604 -1.351 RESID 9 (N): H 7.801 7.801 7.917 -0.116 RESID 10 (F): N 124.982 124.982 121.030 3.952 RESID 10 (F): HA 3.454 3.454 3.651 -0.197 RESID 10 (F): CA 58.994 58.994 60.902 -1.908 RESID 10 (F): CB 35.035 35.035 38.167 -3.132 RESID 10 (F): H 6.924 6.924 7.046 -0.122 RESID 11 (V): N 118.513 118.513 118.409 0.104 RESID 11 (V): HA 2.834 2.834 3.012 -0.178 RESID 11 (V): CA 64.231 64.231 66.080 -1.849 RESID 11 (V): CB 30.078 30.078 30.908 -0.830 RESID 11 (V): H 7.448 7.448 7.753 -0.305 RESID 12 (A): N 119.214 119.214 121.611 -2.397 RESID 12 (A): HA 3.884 3.884 3.851 0.033 RESID 12 (A): CA 52.426 52.426 55.697 -3.271 RESID 12 (A): CB 15.649 15.649 18.101 -2.452 RESID 12 (A): H 8.028 8.028 8.559 -0.531 RESID 13 (T): N 116.435 116.435 115.901 0.534 RESID 13 (T): HA 3.624 3.624 3.875 -0.251 RESID 13 (T): CA 64.041 64.041 65.870 -1.829 RESID 13 (T): CB 65.118 65.118 68.213 -3.095 RESID 13 (T): H 7.638 7.638 7.960 -0.322 RESID 14 (L): N 126.284 126.284 122.001 4.283 RESID 14 (L): HA 3.630 3.630 3.536 0.094 RESID 14 (L): CA 55.487 55.487 57.841 -2.354 RESID 14 (L): CB 38.852 38.852 41.243 -2.391 RESID 14 (L): H 7.975 7.975 7.406 0.569 RESID 15 (E): N 116.145 116.145 118.103 -1.958 RESID 15 (E): HA 3.817 3.817 3.875 -0.058 RESID 15 (E): CA 56.394 56.394 59.696 -3.302 RESID 15 (E): CB 26.908 26.908 29.041 -2.133 RESID 15 (E): H 8.503 8.503 8.360 0.143 RESID 16 (S): N 114.452 114.452 114.544 -0.092 RESID 16 (S): HA 4.196 4.196 4.229 -0.033 RESID 16 (S): CA 58.515 58.515 60.964 -2.449 RESID 16 (S): CB 60.155 60.155 62.819 -2.664 RESID 16 (S): H 7.643 7.643 7.975 -0.332 RESID 17 (F): N 124.020 124.020 122.032 1.988 RESID 17 (F): HA 3.824 3.824 4.113 -0.289 RESID 17 (F): CA 59.335 59.335 61.172 -1.837 RESID 17 (F): CB 36.854 36.854 38.919 -2.065 RESID 17 (F): H 8.082 8.082 7.984 0.098 RESID 18 (K): N 116.570 116.570 118.038 -1.468 RESID 18 (K): HA 3.947 3.947 4.075 -0.128 RESID 18 (K): CA 56.855 56.855 58.924 -2.069 RESID 18 (K): CB 29.452 29.452 31.821 -2.369 RESID 18 (K): H 7.849 7.849 7.751 0.098 RESID 19 (D): N 116.332 116.332 119.144 -2.812 RESID 19 (D): HA 4.539 4.539 4.471 0.068 RESID 19 (D): CA 52.157 52.157 55.842 -3.685 RESID 19 (D): CB 38.703 38.703 41.388 -2.685 RESID 19 (D): H 7.276 7.276 7.707 -0.431 RESID 20 (L): N 119.769 119.769 119.874 -0.105 RESID 20 (L): HA 4.399 4.399 4.122 0.277 RESID 20 (L): CA 50.999 50.999 55.677 -4.678 RESID 20 (L): H 7.226 7.226 7.685 -0.459 RESID 21 (K): N 126.041 126.041 119.640 6.401 RESID 21 (K): HA 4.063 4.063 4.218 -0.155 RESID 21 (K): CA 56.849 56.849 58.668 -1.819 RESID 21 (K): CB 31.634 31.634 32.572 -0.938 RESID 21 (K): H 9.203 9.203 8.536 0.667 RESID 22 (S): N 109.885 109.885 114.102 -4.217 RESID 22 (S): HA 4.322 4.322 4.465 -0.143 RESID 22 (S): CA 55.254 55.254 58.008 -2.754 RESID 22 (S): CB 62.254 62.254 63.675 -1.421 RESID 22 (S): H 8.607 8.607 8.010 0.597 RESID 23 (G): N 106.286 106.286 107.979 -1.693 RESID 23 (G): CA 43.980 43.980 44.574 -0.594 RESID 23 (G): H 6.619 6.619 8.214 -1.595 RESID 24 (I): N 118.883 118.883 117.496 1.387 RESID 24 (I): HA 3.984 3.984 4.155 -0.171 RESID 24 (I): CA 59.167 59.167 58.353 0.814 RESID 24 (I): CB 39.646 39.646 40.769 -1.123 RESID 24 (I): H 7.929 7.929 7.365 0.564 RESID 25 (S): N 117.952 117.952 119.399 -1.447 RESID 25 (S): HA 5.093 5.093 4.648 0.445 RESID 25 (S): CA 52.534 52.534 58.150 -5.616 RESID 25 (S): CB 61.938 61.938 66.124 -4.186 RESID 25 (S): H 5.660 5.660 8.746 -3.086 RESID 26 (G): N 120.266 120.266 114.928 5.338 RESID 26 (G): CA 45.487 45.487 47.517 -2.030 RESID 26 (G): H 8.596 8.596 8.892 -0.296 RESID 27 (S): N 120.500 120.500 115.952 4.548 RESID 27 (S): HA 4.410 4.410 4.128 0.282 RESID 27 (S): CA 58.793 58.793 62.034 -3.241 RESID 27 (S): CB 62.224 62.224 62.997 -0.773 RESID 27 (S): H 9.846 9.846 8.645 1.201 RESID 28 (R): N 123.779 123.779 120.110 3.669 RESID 28 (R): HA 3.885 3.885 3.981 -0.096 RESID 28 (R): CA 56.840 56.840 58.447 -1.607 RESID 28 (R): CB 28.114 28.114 29.655 -1.541 RESID 28 (R): H 8.034 8.034 7.985 0.049 RESID 29 (I): N 120.700 120.700 120.358 0.342 RESID 29 (I): HA 3.472 3.472 3.285 0.187 RESID 29 (I): CA 64.629 64.629 65.189 -0.560 RESID 29 (I): CB 35.668 35.668 37.253 -1.585 RESID 29 (I): H 8.374 8.374 8.047 0.327 RESID 30 (K): N 124.209 124.209 120.396 3.813 RESID 30 (K): HA 4.028 4.028 3.859 0.169 RESID 30 (K): CA 57.401 57.401 60.079 -2.678 RESID 30 (K): CB 29.280 29.280 32.218 -2.938 RESID 30 (K): H 8.231 8.231 8.390 -0.159 RESID 31 (K): N 120.422 120.422 119.174 1.248 RESID 31 (K): HA 4.038 4.038 4.036 0.002 RESID 31 (K): CA 57.618 57.618 59.005 -1.387 RESID 31 (K): CB 30.169 30.169 32.035 -1.865 RESID 31 (K): H 7.449 7.449 7.765 -0.316 RESID 32 (L): N 118.348 118.348 119.318 -0.970 RESID 32 (L): HA 4.061 4.061 4.104 -0.043 RESID 32 (L): CA 55.410 55.410 58.559 -3.149 RESID 32 (L): CB 39.782 39.782 41.492 -1.710 RESID 32 (L): H 8.186 8.186 7.967 0.219 RESID 33 (T): N 116.500 116.500 115.546 0.954 RESID 33 (T): HA 3.662 3.662 3.851 -0.189 RESID 33 (T): CA 64.726 64.726 67.456 -2.730 RESID 33 (T): CB 66.097 66.097 68.353 -2.256 RESID 33 (T): H 8.066 8.066 8.414 -0.348 RESID 34 (T): N 119.029 119.029 117.508 1.521 RESID 34 (T): HA 3.759 3.759 3.907 -0.148 RESID 34 (T): CA 64.291 64.291 66.055 -1.764 RESID 34 (T): CB 66.733 66.733 68.782 -2.049 RESID 34 (T): H 8.685 8.685 7.990 0.695 RESID 35 (Y): N 120.298 120.298 122.981 -2.683 RESID 35 (Y): HA 4.202 4.202 4.066 0.136 RESID 35 (Y): CA 60.154 60.154 61.774 -1.620 RESID 35 (Y): CB 36.010 36.010 38.077 -2.067 RESID 35 (Y): H 7.663 7.663 8.160 -0.497 RESID 36 (A): N 121.480 121.480 121.992 -0.512 RESID 36 (A): HA 3.912 3.912 3.900 0.012 RESID 36 (A): CA 53.136 53.136 54.959 -1.823 RESID 36 (A): CB 14.873 14.873 18.441 -3.568 RESID 36 (A): H 8.543 8.543 8.414 0.129 RESID 37 (L): N 120.767 120.767 118.776 1.991 RESID 37 (L): HA 4.103 4.103 3.943 0.160 RESID 37 (L): CA 54.840 54.840 58.416 -3.576 RESID 37 (L): CB 40.182 40.182 42.021 -1.839 RESID 37 (L): H 8.351 8.351 8.096 0.255 RESID 38 (D): N 119.008 119.008 117.466 1.542 RESID 38 (D): HA 4.456 4.456 4.212 0.244 RESID 38 (D): CA 52.140 52.140 56.057 -3.917 RESID 38 (D): CB 38.899 38.899 40.972 -2.073 RESID 38 (D): H 7.557 7.557 8.060 -0.503 RESID 39 (H): N 118.142 118.142 117.292 0.850 RESID 39 (H): HA 4.625 4.625 4.694 -0.069 RESID 39 (H): CA 52.146 52.146 53.898 -1.752 RESID 39 (H): CB 25.506 25.506 28.884 -3.378 RESID 39 (H): H 7.094 7.094 7.770 -0.676 RESID 40 (I): N 121.885 121.885 122.550 -0.665 RESID 40 (I): HA 3.426 3.426 3.919 -0.493 RESID 40 (I): CA 62.593 62.593 61.550 1.043 RESID 40 (I): CB 36.173 36.173 37.255 -1.082 RESID 40 (I): H 7.630 7.630 8.211 -0.581 RESID 41 (D): N 114.814 114.814 118.515 -3.701 RESID 41 (D): HA 4.186 4.186 4.600 -0.414 RESID 41 (D): CA 54.016 54.016 54.022 -0.006 RESID 41 (D): CB 36.836 36.836 40.256 -3.420 RESID 41 (D): H 8.433 8.433 8.505 -0.072 RESID 42 (I): N 113.793 113.793 112.355 1.438 RESID 42 (I): HA 4.712 4.712 4.602 0.110 RESID 42 (I): CA 58.241 58.241 60.584 -2.343 RESID 42 (I): CB 34.896 34.896 38.529 -3.633 RESID 42 (I): H 7.447 7.447 7.232 0.215 RESID 43 (E): N 120.845 120.845 123.226 -2.381 RESID 43 (E): HA 4.046 4.046 4.144 -0.098 RESID 43 (E): CA 56.768 56.768 59.613 -2.845 RESID 43 (E): CB 24.017 24.017 28.515 -4.498 RESID 43 (E): H 8.195 8.195 7.883 0.312 RESID 44 (S): N 113.781 113.781 116.130 -2.349 RESID 44 (S): HA 3.944 3.944 4.225 -0.281 RESID 44 (S): CA 59.590 59.590 61.954 -2.364 RESID 44 (S): CB 59.878 59.878 62.697 -2.818 RESID 44 (S): H 8.728 8.728 8.615 0.113 RESID 45 (K): N 121.258 121.258 121.470 -0.212 RESID 45 (K): HA 4.079 4.079 4.078 0.001 RESID 45 (K): CA 56.190 56.190 58.852 -2.662 RESID 45 (K): CB 30.477 30.477 31.365 -0.888 RESID 45 (K): H 7.329 7.329 8.259 -0.930 RESID 46 (I): N 121.022 121.022 121.801 -0.779 RESID 46 (I): HA 3.363 3.363 3.909 -0.546 RESID 46 (I): CA 63.257 63.257 65.184 -1.927 RESID 46 (I): CB 36.892 36.892 37.758 -0.867 RESID 46 (I): H 7.360 7.360 8.217 -0.857 RESID 47 (I): N 118.543 118.543 119.424 -0.881 RESID 47 (I): HA 3.739 3.739 3.673 0.066 RESID 47 (I): CA 58.657 58.657 64.208 -5.551 RESID 47 (I): CB 32.128 32.128 36.337 -4.208 RESID 47 (I): H 9.378 9.378 8.169 1.209 RESID 48 (S): N 113.001 113.001 115.176 -2.175 RESID 48 (S): HA 4.016 4.016 4.242 -0.226 RESID 48 (S): CA 59.574 59.574 62.010 -2.436 RESID 48 (S): CB 60.341 60.341 62.856 -2.515 RESID 48 (S): H 7.382 7.382 8.642 -1.260 RESID 49 (L): N 120.059 120.059 123.182 -3.123 RESID 49 (L): HA 4.170 4.170 4.187 -0.017 RESID 49 (L): CA 55.666 55.666 58.408 -2.742 RESID 49 (L): CB 39.750 39.750 42.049 -2.299 RESID 49 (L): H 7.477 7.477 8.398 -0.921 RESID 50 (I): N 115.429 115.429 117.443 -2.014 RESID 50 (I): HA 4.093 4.093 3.469 0.624 RESID 50 (I): CA 62.804 62.804 64.998 -2.194 RESID 50 (I): H 8.081 8.081 7.774 0.307 RESID 51 (I): N 125.106 125.106 122.349 2.757 RESID 51 (I): HA 3.455 3.455 3.616 -0.161 RESID 51 (I): CA 64.148 64.148 66.137 -1.989 RESID 51 (I): CB 35.719 35.719 37.725 -2.006 RESID 51 (I): H 8.194 8.194 8.264 -0.070 RESID 52 (D): N 119.519 119.519 119.274 0.245 RESID 52 (D): HA 4.244 4.244 4.386 -0.142 RESID 52 (D): CA 54.984 54.984 57.650 -2.666 RESID 52 (D): CB 37.865 37.865 40.870 -3.005 RESID 52 (D): H 7.850 7.850 8.285 -0.435 RESID 53 (Y): N 118.402 118.402 120.351 -1.949 RESID 53 (Y): HA 3.892 3.892 4.147 -0.255 RESID 53 (Y): CA 59.745 59.745 61.497 -1.752 RESID 53 (Y): CB 35.864 35.864 38.439 -2.575 RESID 53 (Y): H 8.260 8.260 8.713 -0.453 RESID 54 (S): N 111.626 111.626 116.292 -4.666 RESID 54 (S): HA 4.058 4.058 4.435 -0.377 RESID 54 (S): CA 58.733 58.733 61.212 -2.479 RESID 54 (S): CB 62.430 62.430 63.475 -1.045 RESID 54 (S): H 7.316 7.316 8.147 -0.831 RESID 55 (R): N 114.937 114.937 121.390 -6.453 RESID 55 (R): HA 4.172 4.172 4.120 0.052 RESID 55 (R): CA 56.273 56.273 57.753 -1.480 RESID 55 (R): CB 28.250 28.250 29.139 -0.889 RESID 55 (R): H 7.901 7.901 7.685 0.216 RESID 56 (L): N 116.307 116.307 119.422 -3.115 RESID 56 (L): HA 4.203 4.203 4.042 0.161 RESID 56 (L): CA 52.800 52.800 57.130 -4.330 RESID 56 (L): CB 40.868 40.868 42.309 -1.441 RESID 56 (L): H 7.802 7.802 7.931 -0.129 RESID 57 (C): N 119.062 119.062 115.344 3.718 RESID 57 (C): HA 4.240 4.240 4.507 -0.267 RESID 57 (C): CA 53.750 53.750 55.842 -2.091 RESID 57 (C): CB 22.076 22.076 26.706 -4.630 RESID 57 (C): H 7.717 7.717 7.485 0.232 RESID 58 (P): HA 4.345 4.345 4.379 -0.034 RESID 58 (P): CA 60.482 60.482 63.114 -2.632 RESID 58 (P): CB 30.160 30.160 31.996 -1.836 RESID 59 (D): N 123.671 123.671 118.055 5.616 RESID 59 (D): HA 3.917 3.917 4.242 -0.325 RESID 59 (D): CA 55.814 55.814 58.051 -2.237 RESID 59 (D): CB 36.924 36.924 39.198 -2.274 RESID 59 (D): H 8.696 8.696 8.636 0.060 RESID 60 (S): N 110.600 110.600 117.153 -6.553 RESID 60 (S): HA 4.103 4.103 4.027 0.076 RESID 60 (S): CA 57.379 57.379 61.890 -4.511 RESID 60 (S): CB 61.562 61.562 62.041 -0.479 RESID 60 (S): H 8.119 8.119 8.597 -0.478 RESID 61 (H): N 122.391 122.391 121.827 0.564 RESID 61 (H): HA 4.633 4.633 4.233 0.400 RESID 61 (H): CA 54.714 54.714 58.131 -3.417 RESID 61 (H): CB 29.942 29.942 29.448 0.494 RESID 61 (H): H 8.123 8.123 7.972 0.151 RESID 62 (K): N 121.665 121.665 120.276 1.389 RESID 62 (K): HA 3.695 3.695 4.060 -0.365 RESID 62 (K): CA 55.760 55.760 59.642 -3.882 RESID 62 (K): CB 30.296 30.296 32.179 -1.883 RESID 62 (K): H 7.512 7.512 8.345 -0.833 RESID 63 (L): N 117.792 117.792 120.578 -2.786 RESID 63 (L): HA 3.458 3.458 3.957 -0.499 RESID 63 (L): CA 56.625 56.625 57.898 -1.273 RESID 63 (L): CB 38.049 38.049 41.292 -3.243 RESID 63 (L): H 8.136 8.136 8.498 -0.362 RESID 64 (G): N 105.340 105.340 105.273 0.067 RESID 64 (G): CA 45.547 45.547 47.864 -2.317 RESID 64 (G): H 8.616 8.616 7.997 0.619 RESID 65 (S): N 117.745 117.745 118.901 -1.156 RESID 65 (S): HA 4.265 4.265 4.186 0.079 RESID 65 (S): CA 58.998 58.998 62.049 -3.051 RESID 65 (S): CB 67.350 67.350 63.198 4.152 RESID 65 (S): H 7.894 7.894 8.760 -0.866 RESID 66 (L): N 124.161 124.161 123.527 0.634 RESID 66 (L): HA 4.301 4.301 4.121 0.180 RESID 66 (L): CA 54.055 54.055 58.528 -4.473 RESID 66 (L): CB 38.107 38.107 41.501 -3.394 RESID 66 (L): H 7.407 7.407 8.459 -1.052 RESID 67 (Y): N 121.466 121.466 118.038 3.428 RESID 67 (Y): HA 4.544 4.544 4.291 0.253 RESID 67 (Y): CA 53.439 53.439 60.717 -7.278 RESID 67 (Y): CB 34.181 34.181 37.701 -3.520 RESID 67 (Y): H 8.001 8.001 8.028 -0.027 RESID 68 (I): N 121.357 121.357 120.364 0.993 RESID 68 (I): HA 3.235 3.235 3.467 -0.232 RESID 68 (I): CA 64.382 64.382 66.201 -1.819 RESID 68 (I): CB 36.080 36.080 37.816 -1.736 RESID 68 (I): H 7.811 7.811 7.932 -0.121 RESID 69 (I): N 117.955 117.955 119.586 -1.631 RESID 69 (I): HA 3.349 3.349 3.466 -0.117 RESID 69 (I): CA 63.413 63.413 65.862 -2.450 RESID 69 (I): CB 35.919 35.919 37.538 -1.619 RESID 69 (I): H 6.886 6.886 8.579 -1.693 RESID 70 (D): N 118.932 118.932 120.121 -1.189 RESID 70 (D): HA 4.396 4.396 3.921 0.475 RESID 70 (D): CA 56.035 56.035 57.837 -1.802 RESID 70 (D): CB 41.589 41.589 40.867 0.722 RESID 70 (D): H 9.100 9.100 8.343 0.757 RESID 71 (S): N 110.354 110.354 115.513 -5.159 RESID 71 (S): HA 4.104 4.104 4.052 0.052 RESID 71 (S): CA 58.746 58.746 61.713 -2.967 RESID 71 (S): CB 61.136 61.136 63.129 -1.993 RESID 71 (S): H 7.938 7.938 7.631 0.307 RESID 72 (I): N 117.565 117.565 121.056 -3.491 RESID 72 (I): HA 3.265 3.265 3.445 -0.180 RESID 72 (I): CA 63.649 63.649 64.923 -1.274 RESID 72 (I): CB 35.764 35.764 37.511 -1.747 RESID 72 (I): H 7.912 7.912 7.726 0.186 RESID 73 (G): N 107.350 107.350 107.342 0.008 RESID 73 (G): CA 44.747 44.747 46.995 -2.248 RESID 73 (G): H 8.847 8.847 8.372 0.475 RESID 74 (R): N 118.068 118.068 122.661 -4.593 RESID 74 (R): HA 3.950 3.950 3.813 0.137 RESID 74 (R): CA 59.172 59.172 59.637 -0.465 RESID 74 (R): CB 27.672 27.672 29.911 -2.239 RESID 74 (R): H 8.705 8.705 7.976 0.729 RESID 75 (A): N 123.817 123.817 121.971 1.846 RESID 75 (A): HA 4.216 4.216 3.971 0.245 RESID 75 (A): CA 52.862 52.862 55.261 -2.399 RESID 75 (A): CB 15.401 15.401 18.443 -3.042 RESID 75 (A): H 7.673 7.673 7.744 -0.071 RESID 76 (Y): N 119.918 119.918 119.315 0.603 RESID 76 (Y): HA 4.537 4.537 4.212 0.325 RESID 76 (Y): CA 55.093 55.093 59.984 -4.891 RESID 76 (Y): CB 33.803 33.803 37.395 -3.592 RESID 76 (Y): H 8.659 8.659 8.636 0.023 RESID 77 (L): N 123.387 123.387 120.250 3.137 RESID 77 (L): HA 3.814 3.814 3.807 0.007 RESID 77 (L): CA 55.175 55.175 58.254 -3.079 RESID 77 (L): CB 39.874 39.874 41.495 -1.621 RESID 77 (L): H 8.756 8.756 8.556 0.200 RESID 78 (D): N 120.181 120.181 118.330 1.851 RESID 78 (D): HA 4.295 4.295 4.235 0.060 RESID 78 (D): CA 54.803 54.803 57.638 -2.835 RESID 78 (D): CB 37.823 37.823 40.545 -2.722 RESID 78 (D): H 7.891 7.891 8.013 -0.122 RESID 79 (E): N 120.503 120.503 119.525 0.978 RESID 79 (E): HA 4.018 4.018 3.975 0.043 RESID 79 (E): CA 56.474 56.474 59.072 -2.598 RESID 79 (E): CB 27.204 27.204 29.149 -1.945 RESID 79 (E): H 7.502 7.502 8.503 -1.001 RESID 80 (T): N 111.013 111.013 115.356 -4.343 RESID 80 (T): HA 4.151 4.151 3.928 0.223 RESID 80 (T): CA 61.984 61.984 65.862 -3.878 RESID 80 (T): CB 67.420 67.420 68.691 -1.271 RESID 80 (T): H 7.883 7.883 8.058 -0.175 RESID 81 (R): N 120.172 120.172 121.055 -0.883 RESID 81 (R): HA 4.079 4.079 4.058 0.021 RESID 81 (R): CA 55.137 55.137 58.873 -3.736 RESID 81 (R): H 7.471 7.471 8.474 -1.003 RESID 82 (S): N 113.571 113.571 113.083 0.488 RESID 82 (S): HA 4.329 4.329 4.289 0.040 RESID 82 (S): CA 56.193 56.193 60.793 -4.600 RESID 82 (S): CB 72.312 72.312 63.401 8.911 RESID 82 (S): H 7.744 7.744 8.048 -0.304 RESID 83 (N): N 119.990 119.990 117.171 2.819 RESID 83 (N): HA 4.742 4.742 4.981 -0.239 RESID 83 (N): CA 50.163 50.163 53.442 -3.279 RESID 83 (N): H 7.792 7.792 7.845 -0.053 RESID 84 (S): N 116.799 116.799 114.199 2.600 RESID 84 (S): HA 4.291 4.291 4.496 -0.205 RESID 84 (S): CA 56.325 56.325 58.028 -1.703 RESID 84 (S): H 8.352 8.352 8.188 0.164 RESID 85 (N): N 120.087 120.087 123.010 -2.923 RESID 85 (N): HA 4.667 4.667 5.113 -0.446 RESID 85 (N): CA 50.808 50.808 53.021 -2.213 RESID 85 (N): H 8.362 8.362 8.445 -0.083 RESID 86 (S): N 116.068 116.068 112.660 3.408 RESID 86 (S): HA 4.362 4.362 4.651 -0.289 RESID 86 (S): CA 55.853 55.853 57.382 -1.529 RESID 86 (S): H 8.102 8.102 8.258 -0.156 RESID 87 (S): N 117.615 117.615 121.422 -3.807 RESID 87 (S): HA 4.302 4.302 4.784 -0.482 RESID 87 (S): CA 55.608 55.608 57.283 -1.675 RESID 87 (S): H 8.269 8.269 8.514 -0.245 RESID 88 (S): N 122.455 122.455 117.697 4.758 RESID 88 (S): CA 53.710 53.710 57.500 -3.790 RESID 88 (S): H 8.377 8.377 7.691 0.686 RESID 89 (N): N 115.430 115.430 118.408 -2.978 RESID 89 (N): CA 58.900 58.900 52.552 6.348 RESID 89 (N): H 8.141 8.141 8.636 -0.495 RESID 90 (K): N 128.071 128.071 119.139 8.932 RESID 90 (K): CA 55.381 55.381 53.280 2.101 RESID 90 (K): H 7.961 7.961 7.621 0.340 RESID 91 (P): HA 3.405 3.405 3.557 -0.152 RESID 91 (P): CA 60.621 60.621 62.417 -1.796 RESID 91 (P): CB 28.693 28.693 32.085 -3.392 RESID 92 (G): N 112.403 112.403 109.000 3.403 RESID 92 (G): CA 43.305 43.305 46.449 -3.144 RESID 92 (G): H 10.139 10.139 8.903 1.236 RESID 93 (T): N 106.254 106.254 109.960 -3.706 RESID 93 (T): HA 4.527 4.527 5.089 -0.562 RESID 93 (T): CA 56.663 56.663 59.849 -3.186 RESID 93 (T): CB 70.927 70.927 71.190 -0.263 RESID 93 (T): H 7.180 7.180 7.465 -0.285 RESID 94 (C): N 121.465 121.465 121.669 -0.204 RESID 94 (C): HA 3.450 3.450 3.780 -0.330 RESID 94 (C): CA 60.867 60.867 63.196 -2.329 RESID 94 (C): CB 25.246 25.246 27.043 -1.797 RESID 94 (C): H 8.777 8.777 8.692 0.085 RESID 95 (A): N 119.619 119.619 122.322 -2.703 RESID 95 (A): HA 3.842 3.842 3.811 0.031 RESID 95 (A): CA 52.745 52.745 55.498 -2.753 RESID 95 (A): CB 15.704 15.704 17.756 -2.052 RESID 95 (A): H 8.392 8.392 8.248 0.144 RESID 96 (H): N 118.081 118.081 120.234 -2.153 RESID 96 (H): HA 4.206 4.206 4.230 -0.024 RESID 96 (H): CA 57.691 57.691 59.334 -1.643 RESID 96 (H): CB 27.084 27.084 29.682 -2.598 RESID 96 (H): H 7.631 7.631 7.977 -0.346 RESID 97 (A): N 123.652 123.652 122.736 0.916 RESID 97 (A): HA 3.941 3.941 4.019 -0.078 RESID 97 (A): CA 53.158 53.158 55.445 -2.287 RESID 97 (A): CB 17.664 17.664 18.745 -1.081 RESID 97 (A): H 7.347 7.347 7.715 -0.368 RESID 98 (I): N 115.278 115.278 119.602 -4.324 RESID 98 (I): HA 3.524 3.524 3.656 -0.132 RESID 98 (I): CA 62.983 62.983 66.190 -3.207 RESID 98 (I): CB 35.667 35.667 37.752 -2.085 RESID 98 (I): H 7.916 7.916 8.596 -0.680 RESID 99 (N): N 120.684 120.684 117.443 3.241 RESID 99 (N): HA 4.404 4.404 4.367 0.037 RESID 99 (N): CA 54.139 54.139 56.361 -2.222 RESID 99 (N): CB 36.245 36.245 38.062 -1.817 RESID 99 (N): H 7.978 7.978 8.110 -0.132 RESID 100 (T): N 117.791 117.791 117.200 0.591 RESID 100 (T): HA 3.630 3.630 3.790 -0.160 RESID 100 (T): CA 63.899 63.899 66.710 -2.811 RESID 100 (T): CB 66.038 66.038 68.641 -2.603 RESID 100 (T): H 8.295 8.295 7.987 0.308 RESID 101 (L): HA 3.718 3.718 3.844 -0.126 RESID 101 (L): CA 54.425 54.425 58.382 -3.957 RESID 101 (L): CB 41.188 41.188 41.841 -0.653 RESID 101 (L): H 7.825 7.825 8.436 -0.611 RESID 102 (G): N 105.767 105.767 103.473 2.294 RESID 102 (G): CA 45.341 45.341 46.455 -1.114 RESID 102 (G): H 8.591 8.591 8.121 0.470 RESID 103 (E): N 116.366 116.366 119.484 -3.118 RESID 103 (E): HA 4.067 4.067 4.297 -0.230 RESID 103 (E): CA 55.446 55.446 57.583 -2.137 RESID 103 (E): CB 27.377 27.377 30.132 -2.755 RESID 103 (E): H 7.471 7.471 7.822 -0.351 RESID 104 (V): N 108.377 108.377 112.954 -4.577 RESID 104 (V): HA 4.756 4.756 4.419 0.337 RESID 104 (V): CA 57.855 57.855 62.319 -4.464 RESID 104 (V): CB 30.878 30.878 33.670 -2.792 RESID 104 (V): H 7.016 7.016 7.817 -0.801 RESID 105 (I): N 123.784 123.784 122.993 0.791 RESID 105 (I): HA 3.754 3.754 3.583 0.171 RESID 105 (I): CA 58.400 58.400 64.516 -6.116 RESID 105 (I): CB 35.411 35.411 37.674 -2.263 RESID 105 (I): H 7.197 7.197 8.670 -1.473 RESID 106 (Q): N 121.117 121.117 118.636 2.481 RESID 106 (Q): HA 3.655 3.655 3.908 -0.253 RESID 106 (Q): CA 58.334 58.334 59.253 -0.919 RESID 106 (Q): CB 26.892 26.892 27.330 -0.438 RESID 106 (Q): H 8.549 8.549 8.594 -0.045 RESID 107 (E): N 122.716 122.716 121.577 1.139 RESID 107 (E): HA 3.837 3.837 4.116 -0.279 RESID 107 (E): CA 56.588 56.588 58.671 -2.083 RESID 107 (E): CB 26.534 26.534 28.951 -2.417 RESID 107 (E): H 7.762 7.762 8.042 -0.280 RESID 108 (L): N 116.615 116.615 121.372 -4.757 RESID 108 (L): HA 3.979 3.979 4.012 -0.033 RESID 108 (L): CA 54.794 54.794 57.917 -3.123 RESID 108 (L): CB 38.497 38.497 41.632 -3.135 RESID 108 (L): H 8.016 8.016 7.751 0.265 RESID 109 (L): N 118.708 118.708 119.276 -0.568 RESID 109 (L): HA 3.840 3.840 3.843 -0.003 RESID 109 (L): CA 55.726 55.726 58.976 -3.250 RESID 109 (L): CB 41.322 41.322 41.753 -0.431 RESID 109 (L): H 8.801 8.801 8.556 0.245 RESID 110 (S): N 114.083 114.083 114.242 -0.159 RESID 110 (S): HA 3.848 3.848 3.980 -0.132 RESID 110 (S): CA 60.127 60.127 61.635 -1.508 RESID 110 (S): CB 60.300 60.300 62.525 -2.224 RESID 110 (S): H 8.161 8.161 8.220 -0.059 RESID 111 (D): N 120.151 120.151 123.257 -3.106 RESID 111 (D): HA 4.342 4.342 4.286 0.056 RESID 111 (D): CA 54.767 54.767 57.178 -2.411 RESID 111 (D): CB 39.744 39.744 40.320 -0.576 RESID 111 (D): H 7.614 7.614 8.066 -0.452 RESID 112 (A): N 116.927 116.927 122.778 -5.851 RESID 112 (A): HA 3.589 3.589 3.985 -0.396 RESID 112 (A): CA 52.723 52.723 55.361 -2.638 RESID 112 (A): CB 17.647 17.647 18.593 -0.946 RESID 112 (A): H 7.662 7.662 8.214 -0.552 RESID 113 (I): N 119.039 119.039 118.040 0.999 RESID 113 (I): HA 3.227 3.227 3.595 -0.368 RESID 113 (I): CA 63.680 63.680 64.750 -1.070 RESID 113 (I): CB 36.159 36.159 37.766 -1.607 RESID 113 (I): H 8.681 8.681 8.211 0.470 RESID 114 (A): N 120.055 120.055 120.569 -0.514 RESID 114 (A): HA 3.907 3.907 3.978 -0.071 RESID 114 (A): CA 52.588 52.588 54.389 -1.801 RESID 114 (A): CB 16.131 16.131 18.883 -2.752 RESID 114 (A): H 7.716 7.716 7.989 -0.273 RESID 115 (K): N 113.845 113.845 119.764 -5.919 RESID 115 (K): HA 4.083 4.083 3.959 0.124 RESID 115 (K): CA 53.955 53.955 58.014 -4.059 RESID 115 (K): CB 31.633 31.633 32.311 -0.678 RESID 115 (K): H 7.248 7.248 8.240 -0.992 RESID 116 (S): N 115.794 115.794 114.818 0.976 RESID 116 (S): HA 4.503 4.503 4.232 0.271 RESID 116 (S): CA 57.848 57.848 59.771 -1.923 RESID 116 (S): CB 63.380 63.380 63.992 -0.612 RESID 116 (S): H 7.124 7.124 8.177 -1.053 RESID 117 (N): N 119.747 119.747 119.913 -0.166 RESID 117 (N): HA 4.522 4.522 4.767 -0.245 RESID 117 (N): CA 49.342 49.342 51.777 -2.435 RESID 117 (N): CB 35.282 35.282 40.274 -4.992 RESID 117 (N): H 8.457 8.457 8.353 0.104 RESID 118 (Q): N 117.591 117.591 120.378 -2.787 RESID 118 (Q): HA 3.777 3.777 3.853 -0.076 RESID 118 (Q): CA 57.184 57.184 60.559 -3.374 RESID 118 (Q): CB 31.541 31.541 28.401 3.140 RESID 118 (Q): H 8.418 8.418 8.724 -0.306 RESID 119 (D): N 119.281 119.281 117.767 1.514 RESID 119 (D): HA 4.290 4.290 4.595 -0.305 RESID 119 (D): CA 54.593 54.593 57.310 -2.717 RESID 119 (D): CB 38.903 38.903 40.263 -1.360 RESID 119 (D): H 7.973 7.973 8.621 -0.648 RESID 120 (H): N 118.871 118.871 117.649 1.222 RESID 120 (H): HA 4.340 4.340 4.116 0.224 RESID 120 (H): CA 55.758 55.758 59.354 -3.596 RESID 120 (H): CB 27.728 27.728 29.566 -1.837 RESID 120 (H): H 8.702 8.702 8.419 0.283 RESID 121 (K): N 120.739 120.739 118.517 2.222 RESID 121 (K): HA 3.768 3.768 3.912 -0.144 RESID 121 (K): CA 59.685 59.685 59.766 -0.081 RESID 121 (K): CB 30.924 30.924 31.376 -0.452 RESID 121 (K): H 8.990 8.990 8.818 0.172 RESID 122 (E): N 117.889 117.889 119.592 -1.703 RESID 122 (E): HA 4.062 4.062 4.024 0.038 RESID 122 (E): CA 56.105 56.105 59.440 -3.335 RESID 122 (E): CB 26.691 26.691 29.128 -2.437 RESID 122 (E): H 7.615 7.615 8.058 -0.443 RESID 123 (K): N 119.139 119.139 118.995 0.144 RESID 123 (K): HA 3.959 3.959 4.099 -0.140 RESID 123 (K): CA 56.602 56.602 58.718 -2.116 RESID 123 (K): CB 30.223 30.223 31.968 -1.745 RESID 123 (K): H 7.550 7.550 7.663 -0.113 RESID 124 (I): N 123.103 123.103 120.065 3.038 RESID 124 (I): HA 3.226 3.226 3.555 -0.329 RESID 124 (I): CA 63.684 63.684 65.987 -2.303 RESID 124 (I): CB 34.743 34.743 37.637 -2.894 RESID 124 (I): H 8.356 8.356 7.811 0.545 RESID 125 (R): N 122.162 122.162 119.858 2.304 RESID 125 (R): HA 3.106 3.106 3.861 -0.755 RESID 125 (R): CA 58.024 58.024 59.503 -1.479 RESID 125 (R): CB 31.971 31.971 30.033 1.938 RESID 125 (R): H 7.988 7.988 7.861 0.127 RESID 126 (M): N 115.215 115.215 118.909 -3.694 RESID 126 (M): HA 3.973 3.973 4.101 -0.128 RESID 126 (M): CA 55.896 55.896 58.887 -2.991 RESID 126 (M): CB 29.856 29.856 32.436 -2.580 RESID 126 (M): H 7.455 7.455 7.720 -0.265 RESID 127 (L): N 122.351 122.351 120.645 1.706 RESID 127 (L): HA 3.552 3.552 3.779 -0.227 RESID 127 (L): CA 54.788 54.788 57.753 -2.965 RESID 127 (L): CB 39.278 39.278 41.231 -1.953 RESID 127 (L): H 7.479 7.479 7.891 -0.412 RESID 128 (L): HA 3.883 3.883 3.346 0.537 RESID 128 (L): CA 55.347 55.347 58.056 -2.709 RESID 128 (L): CB 38.809 38.809 41.404 -2.595 RESID 128 (L): H 7.841 7.841 8.096 -0.255 RESID 129 (D): N 116.915 116.915 118.993 -2.078 RESID 129 (D): HA 4.387 4.387 4.323 0.064 RESID 129 (D): CA 52.599 52.599 57.662 -5.063 RESID 129 (D): CB 37.866 37.866 40.734 -2.868 RESID 129 (D): H 7.034 7.034 7.741 -0.707 RESID 130 (I): N 124.155 124.155 119.915 4.240 RESID 130 (I): HA 3.643 3.643 3.682 -0.039 RESID 130 (I): CA 63.376 63.376 65.457 -2.081 RESID 130 (I): CB 34.784 34.784 37.890 -3.106 RESID 130 (I): H 7.671 7.671 7.678 -0.007 RESID 131 (W): N 125.421 125.421 119.964 5.457 RESID 131 (W): H 8.831 8.831 7.812 1.019 RESID 142 (L): HA 7.439 7.439 4.749 2.690 RESID 143 (N): HA 4.483 4.483 4.115 0.368 RESID 143 (N): CA 51.737 51.737 55.911 -4.174 RESID 144 (A): N 121.013 121.013 124.047 -3.034 RESID 144 (A): HA 4.104 4.104 3.922 0.182 RESID 144 (A): CA 52.678 52.678 54.742 -2.064 RESID 144 (A): CB 15.376 15.376 18.834 -3.458 RESID 144 (A): H 8.212 8.212 8.001 0.211 RESID 145 (I): N 117.646 117.646 115.642 2.004 RESID 145 (I): HA 3.828 3.828 3.710 0.118 RESID 145 (I): CA 58.344 58.344 63.000 -4.656 RESID 145 (I): CB 37.142 37.142 36.616 0.526 RESID 145 (I): H 7.183 7.183 7.832 -0.649 RESID 146 (R): N 121.150 121.150 121.026 0.124 RESID 146 (R): HA 3.902 3.902 3.890 0.012 RESID 146 (R): CA 58.465 58.465 58.744 -0.279 RESID 146 (R): CB 27.783 27.783 30.068 -2.285 RESID 146 (R): H 8.477 8.477 7.541 0.936 RESID 147 (S): N 111.836 111.836 115.795 -3.959 RESID 147 (S): HA 4.162 4.162 4.309 -0.147 RESID 147 (S): CA 58.642 58.642 58.408 0.234 RESID 147 (S): CB 60.972 60.972 62.583 -1.611 RESID 147 (S): H 8.187 8.187 7.533 0.654 RESID 148 (K): N 118.675 118.675 126.226 -7.551 RESID 148 (K): HA 4.138 4.138 3.959 0.179 RESID 148 (K): CA 56.017 56.017 59.384 -3.367 RESID 148 (K): CB 31.780 31.780 31.611 0.169 RESID 148 (K): H 7.837 7.837 8.452 -0.615 RESID 149 (C): N 113.256 113.256 117.092 -3.836 RESID 149 (C): HA 4.592 4.592 4.219 0.373 RESID 149 (C): CA 52.012 52.012 63.187 -11.175 RESID 149 (C): H 8.267 8.267 8.325 -0.058 RESID 150 (F): N 116.623 116.623 120.980 -4.357 RESID 150 (F): HA 4.944 4.944 4.061 0.883 RESID 150 (F): CA 54.409 54.409 61.165 -6.756 RESID 150 (F): CB 37.053 37.053 37.524 -0.471 RESID 150 (F): H 7.373 7.373 8.788 -1.415 RESID 151 (A): N 122.583 122.583 120.882 1.701 RESID 151 (A): HA 4.179 4.179 3.886 0.293 RESID 151 (A): CA 50.641 50.641 55.098 -4.457 RESID 151 (A): CB 15.939 15.939 18.443 -2.504 RESID 151 (A): H 7.710 7.710 8.684 -0.974 RESID 152 (M): N 118.250 118.250 117.182 1.068 RESID 152 (M): HA 4.262 4.262 4.115 0.147 RESID 152 (M): CA 53.482 53.482 59.176 -5.694 RESID 152 (M): CB 30.488 30.488 32.372 -1.884 RESID 152 (M): H 8.086 8.086 8.017 0.069 RESID 153 (D): N 121.780 121.780 119.513 2.267 RESID 153 (D): HA 4.478 4.478 4.569 -0.091 RESID 153 (D): CA 51.626 51.626 56.544 -4.918 RESID 153 (D): CB 38.460 38.460 41.283 -2.823 RESID 153 (D): H 8.299 8.299 8.108 0.191 RESID 154 (L): N 122.337 122.337 118.906 3.431 RESID 154 (L): HA 4.108 4.108 4.172 -0.064 RESID 154 (L): CA 52.853 52.853 57.767 -4.914 RESID 154 (L): CB 39.716 39.716 42.155 -2.439 RESID 154 (L): H 8.072 8.072 8.230 -0.158 RESID 155 (E): N 119.995 119.995 116.852 3.143 RESID 155 (E): HA 3.995 3.995 4.267 -0.272 RESID 155 (E): CA 54.299 54.299 54.947 -0.648 RESID 155 (E): CB 27.634 27.634 28.725 -1.091 RESID 155 (E): H 8.151 8.151 7.652 0.499 RESID 156 (H): N 118.980 118.980 119.553 -0.573 RESID 156 (H): HA 4.220 4.220 4.292 -0.072 RESID 156 (H): CA 53.443 53.443 56.961 -3.518 RESID 156 (H): H 8.007 8.007 7.745 0.262 RESID 157 (H): N 121.956 121.956 122.820 -0.864 RESID 157 (H): HA 4.411 4.411 4.546 -0.135 RESID 157 (H): CA 53.252 53.252 55.754 -2.502 RESID 157 (H): H 8.580 8.580 8.416 0.164 RESID 158 (H): N 125.474 125.474 120.110 5.364 RESID 158 (H): CA 54.628 54.628 55.682 -1.054 RESID 158 (H): H 7.906 7.906 8.819 -0.913 N HA C CA CB H RESID 5 (D): 1.560 0.004 ----- -2.500 -2.663 -0.345 RESID 6 (D): 2.615 -0.360 ----- -0.142 -3.502 0.576 RESID 7 (F): 3.118 -0.261 ----- -1.520 -2.963 -0.416 RESID 8 (Q): -3.825 -0.094 ----- -4.138 -3.466 0.027 RESID 9 (N): -0.226 0.017 ----- -2.181 -1.351 -0.116 RESID 10 (F): 3.952 -0.197 ----- -1.908 -3.132 -0.122 RESID 11 (V): 0.104 -0.178 ----- -1.849 -0.830 -0.305 RESID 12 (A): -2.397 0.033 ----- -3.271 -2.452 -0.531 RESID 13 (T): 0.534 -0.251 ----- -1.829 -3.095 -0.322 RESID 14 (L): 4.283 0.094 ----- -2.354 -2.391 0.569 RESID 15 (E): -1.958 -0.058 ----- -3.302 -2.133 0.143 RESID 16 (S): -0.092 -0.033 ----- -2.449 -2.664 -0.332 RESID 17 (F): 1.988 -0.289 ----- -1.837 -2.065 0.098 RESID 18 (K): -1.468 -0.128 ----- -2.069 -2.369 0.098 RESID 19 (D): -2.812 0.068 ----- -3.685 -2.685 -0.431 RESID 20 (L): -0.105 0.277 ----- -4.678 ----- -0.459 RESID 21 (K): 6.401 -0.155 ----- -1.819 -0.938 0.667 RESID 22 (S): -4.217 -0.143 ----- -2.754 -1.421 0.597 RESID 23 (G): -1.693 ----- ----- -0.594 ----- -1.595 RESID 24 (I): 1.387 -0.171 ----- 0.814 -1.123 0.564 RESID 25 (S): -1.447 0.445 ----- -5.616 -4.186 -3.086 RESID 26 (G): 5.338 ----- ----- -2.030 ----- -0.296 RESID 27 (S): 4.548 0.282 ----- -3.241 -0.773 1.201 RESID 28 (R): 3.669 -0.096 ----- -1.607 -1.541 0.049 RESID 29 (I): 0.342 0.187 ----- -0.560 -1.585 0.327 RESID 30 (K): 3.813 0.169 ----- -2.678 -2.938 -0.159 RESID 31 (K): 1.248 0.002 ----- -1.387 -1.865 -0.316 RESID 32 (L): -0.970 -0.043 ----- -3.149 -1.710 0.219 RESID 33 (T): 0.954 -0.189 ----- -2.730 -2.256 -0.348 RESID 34 (T): 1.521 -0.148 ----- -1.764 -2.049 0.695 RESID 35 (Y): -2.683 0.136 ----- -1.620 -2.067 -0.497 RESID 36 (A): -0.512 0.012 ----- -1.823 -3.568 0.129 RESID 37 (L): 1.991 0.160 ----- -3.576 -1.839 0.255 RESID 38 (D): 1.542 0.244 ----- -3.917 -2.073 -0.503 RESID 39 (H): 0.850 -0.069 ----- -1.752 -3.378 -0.676 RESID 40 (I): -0.665 -0.493 ----- 1.043 -1.082 -0.581 RESID 41 (D): -3.701 -0.414 ----- -0.006 -3.420 -0.072 RESID 42 (I): 1.438 0.110 ----- -2.343 -3.633 0.215 RESID 43 (E): -2.381 -0.098 ----- -2.845 -4.498 0.312 RESID 44 (S): -2.349 -0.281 ----- -2.364 -2.818 0.113 RESID 45 (K): -0.212 0.001 ----- -2.662 -0.888 -0.930 RESID 46 (I): -0.779 -0.546 ----- -1.927 -0.867 -0.857 RESID 47 (I): -0.881 0.066 ----- -5.551 -4.208 1.209 RESID 48 (S): -2.175 -0.226 ----- -2.436 -2.515 -1.260 RESID 49 (L): -3.123 -0.017 ----- -2.742 -2.299 -0.921 RESID 50 (I): -2.014 0.624 ----- -2.194 ----- 0.307 RESID 51 (I): 2.757 -0.161 ----- -1.989 -2.006 -0.070 RESID 52 (D): 0.245 -0.142 ----- -2.666 -3.005 -0.435 RESID 53 (Y): -1.949 -0.255 ----- -1.752 -2.575 -0.453 RESID 54 (S): -4.666 -0.377 ----- -2.479 -1.045 -0.831 RESID 55 (R): -6.453 0.052 ----- -1.480 -0.889 0.216 RESID 56 (L): -3.115 0.161 ----- -4.330 -1.441 -0.129 RESID 57 (C): 3.718 -0.267 ----- -2.091 -4.630 0.232 RESID 58 (P): ----- -0.034 ----- -2.632 -1.836 ----- RESID 59 (D): 5.616 -0.325 ----- -2.237 -2.274 0.060 RESID 60 (S): -6.553 0.076 ----- -4.511 -0.479 -0.478 RESID 61 (H): 0.564 0.400 ----- -3.417 0.494 0.151 RESID 62 (K): 1.389 -0.365 ----- -3.882 -1.883 -0.833 RESID 63 (L): -2.786 -0.499 ----- -1.273 -3.243 -0.362 RESID 64 (G): 0.067 ----- ----- -2.317 ----- 0.619 RESID 65 (S): -1.156 0.079 ----- -3.051 4.152 -0.866 RESID 66 (L): 0.634 0.180 ----- -4.473 -3.394 -1.052 RESID 67 (Y): 3.428 0.253 ----- -7.278 -3.520 -0.027 RESID 68 (I): 0.993 -0.232 ----- -1.819 -1.736 -0.121 RESID 69 (I): -1.631 -0.117 ----- -2.450 -1.619 -1.693 RESID 70 (D): -1.189 0.475 ----- -1.802 0.722 0.757 RESID 71 (S): -5.159 0.052 ----- -2.967 -1.993 0.307 RESID 72 (I): -3.491 -0.180 ----- -1.274 -1.747 0.186 RESID 73 (G): 0.008 ----- ----- -2.248 ----- 0.475 RESID 74 (R): -4.593 0.137 ----- -0.465 -2.239 0.729 RESID 75 (A): 1.846 0.245 ----- -2.399 -3.042 -0.071 RESID 76 (Y): 0.603 0.325 ----- -4.891 -3.592 0.023 RESID 77 (L): 3.137 0.007 ----- -3.079 -1.621 0.200 RESID 78 (D): 1.851 0.060 ----- -2.835 -2.722 -0.122 RESID 79 (E): 0.978 0.043 ----- -2.598 -1.945 -1.001 RESID 80 (T): -4.343 0.223 ----- -3.878 -1.271 -0.175 RESID 81 (R): -0.883 0.021 ----- -3.736 ----- -1.003 RESID 82 (S): 0.488 0.040 ----- -4.600 8.911 -0.304 RESID 83 (N): 2.819 -0.239 ----- -3.279 ----- -0.053 RESID 84 (S): 2.600 -0.205 ----- -1.703 ----- 0.164 RESID 85 (N): -2.923 -0.446 ----- -2.213 ----- -0.083 RESID 86 (S): 3.408 -0.289 ----- -1.529 ----- -0.156 RESID 87 (S): -3.807 -0.482 ----- -1.675 ----- -0.245 RESID 88 (S): 4.758 ----- ----- -3.790 ----- 0.686 RESID 89 (N): -2.978 ----- ----- 6.348 ----- -0.495 RESID 90 (K): 8.932 ----- ----- 2.101 ----- 0.340 RESID 91 (P): ----- -0.152 ----- -1.796 -3.392 ----- RESID 92 (G): 3.403 ----- ----- -3.144 ----- 1.236 RESID 93 (T): -3.706 -0.562 ----- -3.186 -0.263 -0.285 RESID 94 (C): -0.204 -0.330 ----- -2.329 -1.797 0.085 RESID 95 (A): -2.703 0.031 ----- -2.753 -2.052 0.144 RESID 96 (H): -2.153 -0.024 ----- -1.643 -2.598 -0.346 RESID 97 (A): 0.916 -0.078 ----- -2.287 -1.081 -0.368 RESID 98 (I): -4.324 -0.132 ----- -3.207 -2.085 -0.680 RESID 99 (N): 3.241 0.037 ----- -2.222 -1.817 -0.132 RESID 100 (T): 0.591 -0.160 ----- -2.811 -2.603 0.308 RESID 101 (L): ----- -0.126 ----- -3.957 -0.653 -0.611 RESID 102 (G): 2.294 ----- ----- -1.114 ----- 0.470 RESID 103 (E): -3.118 -0.230 ----- -2.137 -2.755 -0.351 RESID 104 (V): -4.577 0.337 ----- -4.464 -2.792 -0.801 RESID 105 (I): 0.791 0.171 ----- -6.116 -2.263 -1.473 RESID 106 (Q): 2.481 -0.253 ----- -0.919 -0.438 -0.045 RESID 107 (E): 1.139 -0.279 ----- -2.083 -2.417 -0.280 RESID 108 (L): -4.757 -0.033 ----- -3.123 -3.135 0.265 RESID 109 (L): -0.568 -0.003 ----- -3.250 -0.431 0.245 RESID 110 (S): -0.159 -0.132 ----- -1.508 -2.224 -0.059 RESID 111 (D): -3.106 0.056 ----- -2.411 -0.576 -0.452 RESID 112 (A): -5.851 -0.396 ----- -2.638 -0.946 -0.552 RESID 113 (I): 0.999 -0.368 ----- -1.070 -1.607 0.470 RESID 114 (A): -0.514 -0.071 ----- -1.801 -2.752 -0.273 RESID 115 (K): -5.919 0.124 ----- -4.059 -0.678 -0.992 RESID 116 (S): 0.976 0.271 ----- -1.923 -0.612 -1.053 RESID 117 (N): -0.166 -0.245 ----- -2.435 -4.992 0.104 RESID 118 (Q): -2.787 -0.076 ----- -3.374 3.140 -0.306 RESID 119 (D): 1.514 -0.305 ----- -2.717 -1.360 -0.648 RESID 120 (H): 1.222 0.224 ----- -3.596 -1.837 0.283 RESID 121 (K): 2.222 -0.144 ----- -0.081 -0.452 0.172 RESID 122 (E): -1.703 0.038 ----- -3.335 -2.437 -0.443 RESID 123 (K): 0.144 -0.140 ----- -2.116 -1.745 -0.113 RESID 124 (I): 3.038 -0.329 ----- -2.303 -2.894 0.545 RESID 125 (R): 2.304 -0.755 ----- -1.479 1.938 0.127 RESID 126 (M): -3.694 -0.128 ----- -2.991 -2.580 -0.265 RESID 127 (L): 1.706 -0.227 ----- -2.965 -1.953 -0.412 RESID 128 (L): ----- 0.537 ----- -2.709 -2.595 -0.255 RESID 129 (D): -2.078 0.064 ----- -5.063 -2.868 -0.707 RESID 130 (I): 4.240 -0.039 ----- -2.081 -3.106 -0.007 RESID 131 (W): 5.457 ----- ----- ----- ----- 1.019 RESID 142 (L): ----- 2.690 ----- ----- ----- ----- RESID 143 (N): ----- 0.368 ----- -4.174 ----- ----- RESID 144 (A): -3.034 0.182 ----- -2.064 -3.458 0.211 RESID 145 (I): 2.004 0.118 ----- -4.656 0.526 -0.649 RESID 146 (R): 0.124 0.012 ----- -0.279 -2.285 0.936 RESID 147 (S): -3.959 -0.147 ----- 0.234 -1.611 0.654 RESID 148 (K): -7.551 0.179 ----- -3.367 0.169 -0.615 RESID 149 (C): -3.836 0.373 ----- -11.175 ----- -0.058 RESID 150 (F): -4.357 0.883 ----- -6.756 -0.471 -1.415 RESID 151 (A): 1.701 0.293 ----- -4.457 -2.504 -0.974 RESID 152 (M): 1.068 0.147 ----- -5.694 -1.884 0.069 RESID 153 (D): 2.267 -0.091 ----- -4.918 -2.823 0.191 RESID 154 (L): 3.431 -0.064 ----- -4.914 -2.439 -0.158 RESID 155 (E): 3.143 -0.272 ----- -0.648 -1.091 0.499 RESID 156 (H): -0.573 -0.072 ----- -3.518 ----- 0.262 RESID 157 (H): -0.864 -0.135 ----- -2.502 ----- 0.164 RESID 158 (H): 5.364 ----- ----- -1.054 ----- -0.913 DATA CS_STAT_INFO N RMS: 3.022 ppm Count: 138 Average Difference: 0.107 +/- 3.032 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 146 Average Difference: 0.016 +/- 0.356 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: 3.145 ppm Count: 143 Average Difference: 2.602 +/- 1.773 ppm DATA CS_STAT_INFO CB RMS: 2.511 ppm Count: 120 Average Difference: 1.870 +/- 1.684 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 140 Average Difference: 0.152 +/- 0.612 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (D): HA 4.315 4.315 4.501 -0.186 RESID 4 (D): CA 51.714 51.714 55.524 -3.810 RESID 5 (D): N 120.880 120.880 121.908 -1.028 RESID 5 (D): HA 4.454 4.454 4.418 0.036 RESID 5 (D): CA 52.575 52.575 55.298 -2.723 RESID 5 (D): CB 38.724 38.724 41.339 -2.615 RESID 5 (D): H 8.277 8.277 8.770 -0.493 RESID 6 (D): N 120.876 120.876 117.823 3.053 RESID 6 (D): HA 4.482 4.482 4.889 -0.407 RESID 6 (D): CA 52.962 52.962 52.947 0.015 RESID 6 (D): CB 38.558 38.558 42.470 -3.912 RESID 6 (D): H 8.497 8.497 7.862 0.635 RESID 7 (F): N 122.789 122.789 119.632 3.157 RESID 7 (F): HA 4.109 4.109 4.347 -0.238 RESID 7 (F): CA 58.870 58.870 61.023 -2.153 RESID 7 (F): CB 36.667 36.667 39.526 -2.858 RESID 7 (F): H 8.337 8.337 9.021 -0.684 RESID 8 (Q): N 116.255 116.255 120.034 -3.779 RESID 8 (Q): HA 3.749 3.749 3.837 -0.088 RESID 8 (Q): CA 55.726 55.726 59.828 -4.101 RESID 8 (Q): CB 24.788 24.788 28.254 -3.466 RESID 8 (Q): H 8.488 8.488 8.505 -0.017 RESID 9 (N): N 118.242 118.242 118.491 -0.249 RESID 9 (N): HA 4.314 4.314 4.291 0.023 RESID 9 (N): CA 53.575 53.575 55.764 -2.189 RESID 9 (N): CB 36.253 36.253 37.620 -1.367 RESID 9 (N): H 7.801 7.801 7.881 -0.080 RESID 10 (F): N 124.982 124.982 121.022 3.960 RESID 10 (F): HA 3.454 3.454 3.577 -0.123 RESID 10 (F): CA 58.994 58.994 61.020 -2.026 RESID 10 (F): CB 35.035 35.035 38.015 -2.980 RESID 10 (F): H 6.924 6.924 6.935 -0.011 RESID 11 (V): N 118.513 118.513 118.399 0.114 RESID 11 (V): HA 2.834 2.834 2.950 -0.116 RESID 11 (V): CA 64.231 64.231 66.362 -2.131 RESID 11 (V): CB 30.078 30.078 31.428 -1.350 RESID 11 (V): H 7.448 7.448 7.900 -0.452 RESID 12 (A): N 119.214 119.214 121.435 -2.221 RESID 12 (A): HA 3.884 3.884 3.835 0.049 RESID 12 (A): CA 52.426 52.426 55.717 -3.291 RESID 12 (A): CB 15.649 15.649 17.936 -2.287 RESID 12 (A): H 8.028 8.028 8.533 -0.505 RESID 13 (T): N 116.435 116.435 115.911 0.524 RESID 13 (T): HA 3.624 3.624 3.888 -0.264 RESID 13 (T): CA 64.041 64.041 66.094 -2.053 RESID 13 (T): CB 65.118 65.118 68.283 -3.165 RESID 13 (T): H 7.638 7.638 8.000 -0.362 RESID 14 (L): N 126.284 126.284 121.900 4.384 RESID 14 (L): HA 3.630 3.630 3.569 0.061 RESID 14 (L): CA 55.487 55.487 57.883 -2.396 RESID 14 (L): CB 38.852 38.852 41.226 -2.374 RESID 14 (L): H 7.975 7.975 7.484 0.491 RESID 15 (E): N 116.145 116.145 118.234 -2.089 RESID 15 (E): HA 3.817 3.817 3.862 -0.045 RESID 15 (E): CA 56.394 56.394 59.759 -3.365 RESID 15 (E): CB 26.908 26.908 29.013 -2.105 RESID 15 (E): H 8.503 8.503 8.458 0.045 RESID 16 (S): N 114.452 114.452 114.511 -0.059 RESID 16 (S): HA 4.196 4.196 4.197 -0.001 RESID 16 (S): CA 58.515 58.515 61.404 -2.889 RESID 16 (S): CB 60.155 60.155 63.033 -2.878 RESID 16 (S): H 7.643 7.643 7.990 -0.347 RESID 17 (F): N 124.020 124.020 121.983 2.037 RESID 17 (F): HA 3.824 3.824 4.161 -0.337 RESID 17 (F): CA 59.335 59.335 61.187 -1.852 RESID 17 (F): CB 36.854 36.854 38.986 -2.132 RESID 17 (F): H 8.082 8.082 8.081 0.001 RESID 18 (K): N 116.570 116.570 118.035 -1.465 RESID 18 (K): HA 3.947 3.947 4.029 -0.082 RESID 18 (K): CA 56.855 56.855 59.121 -2.266 RESID 18 (K): CB 29.452 29.452 31.802 -2.350 RESID 18 (K): H 7.849 7.849 8.071 -0.222 RESID 19 (D): N 116.332 116.332 119.588 -3.256 RESID 19 (D): HA 4.539 4.539 4.513 0.026 RESID 19 (D): CA 52.157 52.157 55.907 -3.750 RESID 19 (D): CB 38.703 38.703 41.050 -2.347 RESID 19 (D): H 7.276 7.276 7.714 -0.438 RESID 20 (L): N 119.769 119.769 118.785 0.984 RESID 20 (L): HA 4.399 4.399 4.239 0.160 RESID 20 (L): CA 50.999 50.999 54.877 -3.878 RESID 20 (L): H 7.226 7.226 7.465 -0.239 RESID 21 (K): N 126.041 126.041 119.917 6.124 RESID 21 (K): HA 4.063 4.063 4.472 -0.409 RESID 21 (K): CA 56.849 56.849 55.388 1.461 RESID 21 (K): CB 31.634 31.634 30.351 1.283 RESID 21 (K): H 9.203 9.203 8.418 0.785 RESID 22 (S): N 109.885 109.885 113.676 -3.791 RESID 22 (S): HA 4.322 4.322 4.000 0.322 RESID 22 (S): CA 55.254 55.254 58.900 -3.646 RESID 22 (S): CB 62.254 62.254 61.913 0.342 RESID 22 (S): H 8.607 8.607 8.287 0.320 RESID 23 (G): N 106.286 106.286 108.810 -2.524 RESID 23 (G): CA 43.980 43.980 44.825 -0.845 RESID 23 (G): H 6.619 6.619 8.347 -1.728 RESID 24 (I): N 118.883 118.883 118.756 0.127 RESID 24 (I): HA 3.984 3.984 3.118 0.866 RESID 24 (I): CA 59.167 59.167 61.034 -1.867 RESID 24 (I): CB 39.646 39.646 37.395 2.251 RESID 24 (I): H 7.929 7.929 7.845 0.084 RESID 25 (S): N 117.952 117.952 118.920 -0.968 RESID 25 (S): HA 5.093 5.093 4.658 0.435 RESID 25 (S): CA 52.534 52.534 57.608 -5.074 RESID 25 (S): CB 61.938 61.938 64.277 -2.339 RESID 25 (S): H 5.660 5.660 8.270 -2.610 RESID 26 (G): N 120.266 120.266 114.457 5.809 RESID 26 (G): CA 45.487 45.487 47.338 -1.851 RESID 26 (G): H 8.596 8.596 9.190 -0.594 RESID 27 (S): N 120.500 120.500 116.822 3.678 RESID 27 (S): HA 4.410 4.410 4.163 0.247 RESID 27 (S): CA 58.793 58.793 61.528 -2.735 RESID 27 (S): CB 62.224 62.224 63.004 -0.780 RESID 27 (S): H 9.846 9.846 8.401 1.445 RESID 28 (R): N 123.779 123.779 120.829 2.950 RESID 28 (R): HA 3.885 3.885 3.969 -0.084 RESID 28 (R): CA 56.840 56.840 59.315 -2.475 RESID 28 (R): CB 28.114 28.114 29.735 -1.621 RESID 28 (R): H 8.034 8.034 7.569 0.465 RESID 29 (I): N 120.700 120.700 119.731 0.969 RESID 29 (I): HA 3.472 3.472 3.309 0.163 RESID 29 (I): CA 64.629 64.629 65.278 -0.649 RESID 29 (I): CB 35.668 35.668 37.411 -1.743 RESID 29 (I): H 8.374 8.374 7.369 1.005 RESID 30 (K): N 124.209 124.209 120.039 4.170 RESID 30 (K): HA 4.028 4.028 3.866 0.162 RESID 30 (K): CA 57.401 57.401 60.001 -2.600 RESID 30 (K): CB 29.280 29.280 32.156 -2.876 RESID 30 (K): H 8.231 8.231 8.033 0.198 RESID 31 (K): N 120.422 120.422 119.188 1.234 RESID 31 (K): HA 4.038 4.038 4.033 0.005 RESID 31 (K): CA 57.618 57.618 59.033 -1.415 RESID 31 (K): CB 30.169 30.169 32.045 -1.876 RESID 31 (K): H 7.449 7.449 7.800 -0.351 RESID 32 (L): N 118.348 118.348 119.337 -0.989 RESID 32 (L): HA 4.061 4.061 4.190 -0.129 RESID 32 (L): CA 55.410 55.410 58.610 -3.200 RESID 32 (L): CB 39.782 39.782 41.467 -1.685 RESID 32 (L): H 8.186 8.186 8.093 0.093 RESID 33 (T): N 116.500 116.500 114.760 1.740 RESID 33 (T): HA 3.662 3.662 3.960 -0.298 RESID 33 (T): CA 64.726 64.726 67.130 -2.404 RESID 33 (T): CB 66.097 66.097 67.988 -1.891 RESID 33 (T): H 8.066 8.066 8.384 -0.318 RESID 34 (T): N 119.029 119.029 117.952 1.077 RESID 34 (T): HA 3.759 3.759 3.909 -0.150 RESID 34 (T): CA 64.291 64.291 66.100 -1.809 RESID 34 (T): CB 66.733 66.733 68.788 -2.055 RESID 34 (T): H 8.685 8.685 7.939 0.746 RESID 35 (Y): N 120.298 120.298 122.912 -2.614 RESID 35 (Y): HA 4.202 4.202 4.023 0.179 RESID 35 (Y): CA 60.154 60.154 61.852 -1.698 RESID 35 (Y): CB 36.010 36.010 38.066 -2.056 RESID 35 (Y): H 7.663 7.663 8.223 -0.560 RESID 36 (A): N 121.480 121.480 121.946 -0.466 RESID 36 (A): HA 3.912 3.912 3.868 0.044 RESID 36 (A): CA 53.136 53.136 54.925 -1.790 RESID 36 (A): CB 14.873 14.873 18.524 -3.651 RESID 36 (A): H 8.543 8.543 8.356 0.187 RESID 37 (L): N 120.767 120.767 118.496 2.271 RESID 37 (L): HA 4.103 4.103 3.913 0.190 RESID 37 (L): CA 54.840 54.840 58.331 -3.491 RESID 37 (L): CB 40.182 40.182 41.908 -1.726 RESID 37 (L): H 8.351 8.351 8.034 0.317 RESID 38 (D): N 119.008 119.008 117.680 1.328 RESID 38 (D): HA 4.456 4.456 4.221 0.235 RESID 38 (D): CA 52.140 52.140 56.168 -4.028 RESID 38 (D): CB 38.899 38.899 40.984 -2.085 RESID 38 (D): H 7.557 7.557 8.031 -0.474 RESID 39 (H): N 118.142 118.142 117.278 0.864 RESID 39 (H): HA 4.625 4.625 4.710 -0.085 RESID 39 (H): CA 52.146 52.146 53.803 -1.657 RESID 39 (H): CB 25.506 25.506 28.736 -3.230 RESID 39 (H): H 7.094 7.094 7.706 -0.612 RESID 40 (I): N 121.885 121.885 122.882 -0.997 RESID 40 (I): HA 3.426 3.426 3.906 -0.480 RESID 40 (I): CA 62.593 62.593 61.701 0.892 RESID 40 (I): CB 36.173 36.173 37.247 -1.074 RESID 40 (I): H 7.630 7.630 8.236 -0.606 RESID 41 (D): N 114.814 114.814 118.265 -3.451 RESID 41 (D): HA 4.186 4.186 4.605 -0.419 RESID 41 (D): CA 54.016 54.016 54.063 -0.047 RESID 41 (D): CB 36.836 36.836 40.410 -3.574 RESID 41 (D): H 8.433 8.433 8.506 -0.073 RESID 42 (I): N 113.793 113.793 112.566 1.227 RESID 42 (I): HA 4.712 4.712 4.603 0.109 RESID 42 (I): CA 58.241 58.241 60.247 -2.006 RESID 42 (I): CB 34.896 34.896 38.359 -3.463 RESID 42 (I): H 7.447 7.447 7.239 0.208 RESID 43 (E): N 120.845 120.845 122.868 -2.023 RESID 43 (E): HA 4.046 4.046 4.133 -0.087 RESID 43 (E): CA 56.768 56.768 59.637 -2.869 RESID 43 (E): CB 24.017 24.017 28.791 -4.774 RESID 43 (E): H 8.195 8.195 8.037 0.158 RESID 44 (S): N 113.781 113.781 116.370 -2.589 RESID 44 (S): HA 3.944 3.944 4.128 -0.184 RESID 44 (S): CA 59.590 59.590 61.955 -2.365 RESID 44 (S): CB 59.878 59.878 62.844 -2.966 RESID 44 (S): H 8.728 8.728 8.575 0.153 RESID 45 (K): N 121.258 121.258 120.160 1.098 RESID 45 (K): HA 4.079 4.079 4.048 0.031 RESID 45 (K): CA 56.190 56.190 59.004 -2.814 RESID 45 (K): CB 30.477 30.477 31.530 -1.053 RESID 45 (K): H 7.329 7.329 8.355 -1.026 RESID 46 (I): N 121.022 121.022 121.730 -0.708 RESID 46 (I): HA 3.363 3.363 4.069 -0.706 RESID 46 (I): CA 63.257 63.257 65.232 -1.975 RESID 46 (I): CB 36.892 36.892 37.828 -0.936 RESID 46 (I): H 7.360 7.360 8.014 -0.654 RESID 47 (I): N 118.543 118.543 119.384 -0.841 RESID 47 (I): HA 3.739 3.739 3.648 0.091 RESID 47 (I): CA 58.657 58.657 64.173 -5.516 RESID 47 (I): CB 32.128 32.128 36.552 -4.424 RESID 47 (I): H 9.378 9.378 8.229 1.149 RESID 48 (S): N 113.001 113.001 115.772 -2.771 RESID 48 (S): HA 4.016 4.016 4.131 -0.115 RESID 48 (S): CA 59.574 59.574 61.795 -2.221 RESID 48 (S): CB 60.341 60.341 63.216 -2.875 RESID 48 (S): H 7.382 7.382 8.679 -1.297 RESID 49 (L): N 120.059 120.059 123.291 -3.232 RESID 49 (L): HA 4.170 4.170 4.157 0.013 RESID 49 (L): CA 55.666 55.666 58.403 -2.737 RESID 49 (L): CB 39.750 39.750 42.027 -2.277 RESID 49 (L): H 7.477 7.477 8.236 -0.759 RESID 50 (I): N 115.429 115.429 117.547 -2.118 RESID 50 (I): HA 4.093 4.093 3.504 0.589 RESID 50 (I): CA 62.804 62.804 65.039 -2.235 RESID 50 (I): H 8.081 8.081 7.806 0.275 RESID 51 (I): N 125.106 125.106 122.227 2.879 RESID 51 (I): HA 3.455 3.455 3.591 -0.136 RESID 51 (I): CA 64.148 64.148 66.224 -2.076 RESID 51 (I): CB 35.719 35.719 37.742 -2.023 RESID 51 (I): H 8.194 8.194 8.016 0.178 RESID 52 (D): N 119.519 119.519 119.626 -0.107 RESID 52 (D): HA 4.244 4.244 4.266 -0.022 RESID 52 (D): CA 54.984 54.984 58.666 -3.683 RESID 52 (D): CB 37.865 37.865 40.961 -3.096 RESID 52 (D): H 7.850 7.850 8.243 -0.393 RESID 53 (Y): N 118.402 118.402 119.597 -1.195 RESID 53 (Y): HA 3.892 3.892 4.000 -0.108 RESID 53 (Y): CA 59.745 59.745 61.124 -1.379 RESID 53 (Y): CB 35.864 35.864 38.353 -2.489 RESID 53 (Y): H 8.260 8.260 8.782 -0.522 RESID 54 (S): N 111.626 111.626 115.975 -4.349 RESID 54 (S): HA 4.058 4.058 3.883 0.175 RESID 54 (S): CA 58.733 58.733 60.875 -2.142 RESID 54 (S): CB 62.430 62.430 63.528 -1.098 RESID 54 (S): H 7.316 7.316 7.906 -0.590 RESID 55 (R): N 114.937 114.937 122.041 -7.104 RESID 55 (R): HA 4.172 4.172 3.693 0.479 RESID 55 (R): CA 56.273 56.273 57.940 -1.667 RESID 55 (R): CB 28.250 28.250 29.497 -1.247 RESID 55 (R): H 7.901 7.901 7.498 0.403 RESID 56 (L): N 116.307 116.307 120.296 -3.989 RESID 56 (L): HA 4.203 4.203 3.972 0.231 RESID 56 (L): CA 52.800 52.800 56.932 -4.132 RESID 56 (L): CB 40.868 40.868 41.944 -1.076 RESID 56 (L): H 7.802 7.802 7.711 0.091 RESID 57 (C): N 119.062 119.062 117.252 1.810 RESID 57 (C): HA 4.240 4.240 4.281 -0.041 RESID 57 (C): CA 53.750 53.750 59.742 -5.992 RESID 57 (C): CB 22.076 22.076 28.360 -6.284 RESID 57 (C): H 7.717 7.717 7.418 0.299 RESID 58 (P): HA 4.345 4.345 4.348 -0.003 RESID 58 (P): CA 60.482 60.482 64.973 -4.491 RESID 58 (P): CB 30.160 30.160 31.938 -1.778 RESID 59 (D): N 123.671 123.671 116.790 6.881 RESID 59 (D): HA 3.917 3.917 4.282 -0.365 RESID 59 (D): CA 55.814 55.814 58.047 -2.233 RESID 59 (D): CB 36.924 36.924 39.570 -2.646 RESID 59 (D): H 8.696 8.696 8.655 0.041 RESID 60 (S): N 110.600 110.600 116.343 -5.743 RESID 60 (S): HA 4.103 4.103 3.915 0.188 RESID 60 (S): CA 57.379 57.379 61.407 -4.028 RESID 60 (S): CB 61.562 61.562 62.543 -0.981 RESID 60 (S): H 8.119 8.119 8.460 -0.341 RESID 61 (H): N 122.391 122.391 119.761 2.630 RESID 61 (H): HA 4.633 4.633 4.173 0.460 RESID 61 (H): CA 54.714 54.714 58.531 -3.817 RESID 61 (H): CB 29.942 29.942 29.341 0.601 RESID 61 (H): H 8.123 8.123 8.358 -0.235 RESID 62 (K): N 121.665 121.665 119.462 2.203 RESID 62 (K): HA 3.695 3.695 3.149 0.546 RESID 62 (K): CA 55.760 55.760 59.153 -3.393 RESID 62 (K): CB 30.296 30.296 31.814 -1.518 RESID 62 (K): H 7.512 7.512 6.807 0.705 RESID 63 (L): N 117.792 117.792 119.700 -1.908 RESID 63 (L): HA 3.458 3.458 3.772 -0.314 RESID 63 (L): CA 56.625 56.625 57.275 -0.650 RESID 63 (L): CB 38.049 38.049 41.081 -3.032 RESID 63 (L): H 8.136 8.136 7.279 0.857 RESID 64 (G): N 105.340 105.340 105.833 -0.493 RESID 64 (G): CA 45.547 45.547 47.698 -2.151 RESID 64 (G): H 8.616 8.616 8.231 0.385 RESID 65 (S): N 117.745 117.745 118.080 -0.335 RESID 65 (S): HA 4.265 4.265 4.384 -0.119 RESID 65 (S): CA 58.998 58.998 61.723 -2.725 RESID 65 (S): CB 67.350 67.350 63.305 4.045 RESID 65 (S): H 7.894 7.894 8.166 -0.272 RESID 66 (L): N 124.161 124.161 121.974 2.187 RESID 66 (L): HA 4.301 4.301 4.029 0.272 RESID 66 (L): CA 54.055 54.055 58.787 -4.732 RESID 66 (L): CB 38.107 38.107 41.961 -3.854 RESID 66 (L): H 7.407 7.407 7.643 -0.236 RESID 67 (Y): N 121.466 121.466 117.436 4.030 RESID 67 (Y): HA 4.544 4.544 4.256 0.288 RESID 67 (Y): CA 53.439 53.439 59.722 -6.283 RESID 67 (Y): CB 34.181 34.181 37.544 -3.363 RESID 67 (Y): H 8.001 8.001 8.033 -0.032 RESID 68 (I): N 121.357 121.357 120.631 0.726 RESID 68 (I): HA 3.235 3.235 3.599 -0.364 RESID 68 (I): CA 64.382 64.382 65.769 -1.387 RESID 68 (I): CB 36.080 36.080 37.963 -1.883 RESID 68 (I): H 7.811 7.811 8.305 -0.494 RESID 69 (I): N 117.955 117.955 119.411 -1.456 RESID 69 (I): HA 3.349 3.349 3.523 -0.174 RESID 69 (I): CA 63.413 63.413 65.230 -1.817 RESID 69 (I): CB 35.919 35.919 37.294 -1.375 RESID 69 (I): H 6.886 6.886 8.562 -1.676 RESID 70 (D): N 118.932 118.932 119.916 -0.984 RESID 70 (D): HA 4.396 4.396 3.871 0.525 RESID 70 (D): CA 56.035 56.035 58.182 -2.147 RESID 70 (D): CB 41.589 41.589 41.180 0.409 RESID 70 (D): H 9.100 9.100 8.352 0.748 RESID 71 (S): N 110.354 110.354 116.256 -5.902 RESID 71 (S): HA 4.104 4.104 4.074 0.030 RESID 71 (S): CA 58.746 58.746 62.000 -3.254 RESID 71 (S): CB 61.136 61.136 62.757 -1.621 RESID 71 (S): H 7.938 7.938 7.935 0.003 RESID 72 (I): N 117.565 117.565 122.442 -4.877 RESID 72 (I): HA 3.265 3.265 3.561 -0.296 RESID 72 (I): CA 63.649 63.649 64.642 -0.993 RESID 72 (I): CB 35.764 35.764 37.160 -1.395 RESID 72 (I): H 7.912 7.912 7.849 0.063 RESID 73 (G): N 107.350 107.350 107.713 -0.363 RESID 73 (G): CA 44.747 44.747 47.209 -2.462 RESID 73 (G): H 8.847 8.847 8.460 0.387 RESID 74 (R): N 118.068 118.068 122.483 -4.415 RESID 74 (R): HA 3.950 3.950 3.864 0.086 RESID 74 (R): CA 59.172 59.172 59.623 -0.451 RESID 74 (R): CB 27.672 27.672 30.084 -2.413 RESID 74 (R): H 8.705 8.705 8.017 0.688 RESID 75 (A): N 123.817 123.817 122.476 1.341 RESID 75 (A): HA 4.216 4.216 4.034 0.182 RESID 75 (A): CA 52.862 52.862 55.237 -2.375 RESID 75 (A): CB 15.401 15.401 18.474 -3.073 RESID 75 (A): H 7.673 7.673 7.929 -0.256 RESID 76 (Y): N 119.918 119.918 118.791 1.127 RESID 76 (Y): HA 4.537 4.537 4.168 0.369 RESID 76 (Y): CA 55.093 55.093 60.152 -5.059 RESID 76 (Y): CB 33.803 33.803 37.746 -3.943 RESID 76 (Y): H 8.659 8.659 8.427 0.232 RESID 77 (L): N 123.387 123.387 120.191 3.196 RESID 77 (L): HA 3.814 3.814 3.781 0.033 RESID 77 (L): CA 55.175 55.175 58.591 -3.416 RESID 77 (L): CB 39.874 39.874 41.754 -1.880 RESID 77 (L): H 8.756 8.756 8.648 0.108 RESID 78 (D): N 120.181 120.181 118.356 1.825 RESID 78 (D): HA 4.295 4.295 4.278 0.017 RESID 78 (D): CA 54.803 54.803 57.749 -2.946 RESID 78 (D): CB 37.823 37.823 40.548 -2.725 RESID 78 (D): H 7.891 7.891 8.193 -0.302 RESID 79 (E): N 120.503 120.503 118.761 1.742 RESID 79 (E): HA 4.018 4.018 3.962 0.056 RESID 79 (E): CA 56.474 56.474 59.151 -2.677 RESID 79 (E): CB 27.204 27.204 29.100 -1.896 RESID 79 (E): H 7.502 7.502 8.019 -0.517 RESID 80 (T): N 111.013 111.013 114.735 -3.722 RESID 80 (T): HA 4.151 4.151 3.886 0.265 RESID 80 (T): CA 61.984 61.984 64.907 -2.923 RESID 80 (T): CB 67.420 67.420 68.649 -1.229 RESID 80 (T): H 7.883 7.883 7.763 0.120 RESID 81 (R): N 120.172 120.172 120.246 -0.074 RESID 81 (R): HA 4.079 4.079 4.006 0.073 RESID 81 (R): CA 55.137 55.137 59.108 -3.971 RESID 81 (R): H 7.471 7.471 8.170 -0.699 RESID 82 (S): N 113.571 113.571 114.036 -0.465 RESID 82 (S): HA 4.329 4.329 4.205 0.124 RESID 82 (S): CA 56.193 56.193 60.832 -4.639 RESID 82 (S): CB 72.312 72.312 63.157 9.155 RESID 82 (S): H 7.744 7.744 8.084 -0.340 RESID 83 (N): N 119.990 119.990 119.351 0.639 RESID 83 (N): HA 4.742 4.742 4.731 0.011 RESID 83 (N): CA 50.163 50.163 54.713 -4.550 RESID 83 (N): H 7.792 7.792 7.854 -0.062 RESID 84 (S): N 116.799 116.799 110.118 6.681 RESID 84 (S): HA 4.291 4.291 4.458 -0.167 RESID 84 (S): CA 56.325 56.325 57.805 -1.480 RESID 84 (S): H 8.352 8.352 7.993 0.359 RESID 85 (N): N 120.087 120.087 118.096 1.991 RESID 85 (N): HA 4.667 4.667 4.796 -0.129 RESID 85 (N): CA 50.808 50.808 52.278 -1.470 RESID 85 (N): H 8.362 8.362 8.208 0.154 RESID 86 (S): N 116.068 116.068 113.259 2.809 RESID 86 (S): HA 4.362 4.362 4.573 -0.211 RESID 86 (S): CA 55.853 55.853 57.422 -1.569 RESID 86 (S): H 8.102 8.102 8.105 -0.003 RESID 87 (S): N 117.615 117.615 117.208 0.407 RESID 87 (S): HA 4.302 4.302 4.658 -0.356 RESID 87 (S): CA 55.608 55.608 58.444 -2.836 RESID 87 (S): H 8.269 8.269 8.388 -0.119 RESID 88 (S): N 122.455 122.455 114.829 7.626 RESID 88 (S): CA 53.710 53.710 57.755 -4.045 RESID 88 (S): H 8.377 8.377 8.379 -0.002 RESID 89 (N): N 115.430 115.430 121.535 -6.105 RESID 89 (N): CA 58.900 58.900 52.976 5.924 RESID 89 (N): H 8.141 8.141 8.410 -0.269 RESID 90 (K): N 128.071 128.071 121.971 6.100 RESID 90 (K): CA 55.381 55.381 56.481 -1.101 RESID 90 (K): H 7.961 7.961 8.373 -0.412 RESID 91 (P): HA 3.405 3.405 4.487 -1.082 RESID 91 (P): CA 60.621 60.621 62.760 -2.139 RESID 91 (P): CB 28.693 28.693 32.657 -3.964 RESID 92 (G): N 112.403 112.403 104.200 8.203 RESID 92 (G): CA 43.305 43.305 46.200 -2.896 RESID 92 (G): H 10.139 10.139 8.492 1.647 RESID 93 (T): N 106.254 106.254 111.468 -5.214 RESID 93 (T): HA 4.527 4.527 5.188 -0.661 RESID 93 (T): CA 56.663 56.663 60.014 -3.351 RESID 93 (T): CB 70.927 70.927 70.686 0.241 RESID 93 (T): H 7.180 7.180 7.701 -0.521 RESID 94 (C): N 121.465 121.465 119.282 2.183 RESID 94 (C): HA 3.450 3.450 3.696 -0.246 RESID 94 (C): CA 60.867 60.867 61.338 -0.471 RESID 94 (C): CB 25.246 25.246 26.017 -0.771 RESID 94 (C): H 8.777 8.777 8.567 0.210 RESID 95 (A): N 119.619 119.619 124.374 -4.755 RESID 95 (A): HA 3.842 3.842 3.767 0.075 RESID 95 (A): CA 52.745 52.745 55.169 -2.424 RESID 95 (A): CB 15.704 15.704 17.900 -2.196 RESID 95 (A): H 8.392 8.392 8.374 0.018 RESID 96 (H): N 118.081 118.081 118.746 -0.665 RESID 96 (H): HA 4.206 4.206 4.218 -0.012 RESID 96 (H): CA 57.691 57.691 59.654 -1.963 RESID 96 (H): CB 27.084 27.084 29.365 -2.281 RESID 96 (H): H 7.631 7.631 8.064 -0.433 RESID 97 (A): N 123.652 123.652 123.072 0.580 RESID 97 (A): HA 3.941 3.941 4.269 -0.328 RESID 97 (A): CA 53.158 53.158 55.278 -2.120 RESID 97 (A): CB 17.664 17.664 18.597 -0.933 RESID 97 (A): H 7.347 7.347 8.172 -0.825 RESID 98 (I): N 115.278 115.278 118.616 -3.338 RESID 98 (I): HA 3.524 3.524 3.309 0.215 RESID 98 (I): CA 62.983 62.983 65.621 -2.638 RESID 98 (I): CB 35.667 35.667 37.023 -1.356 RESID 98 (I): H 7.916 7.916 8.222 -0.306 RESID 99 (N): N 120.684 120.684 118.548 2.136 RESID 99 (N): HA 4.404 4.404 4.290 0.114 RESID 99 (N): CA 54.139 54.139 56.680 -2.541 RESID 99 (N): CB 36.245 36.245 38.234 -1.989 RESID 99 (N): H 7.978 7.978 7.959 0.019 RESID 100 (T): N 117.791 117.791 117.476 0.315 RESID 100 (T): HA 3.630 3.630 4.031 -0.401 RESID 100 (T): CA 63.899 63.899 66.393 -2.494 RESID 100 (T): CB 66.038 66.038 68.852 -2.814 RESID 100 (T): H 8.295 8.295 8.309 -0.014 RESID 101 (L): HA 3.718 3.718 3.936 -0.218 RESID 101 (L): CA 54.425 54.425 58.289 -3.864 RESID 101 (L): CB 41.188 41.188 41.870 -0.682 RESID 101 (L): H 7.825 7.825 8.480 -0.655 RESID 102 (G): N 105.767 105.767 103.913 1.854 RESID 102 (G): CA 45.341 45.341 46.929 -1.588 RESID 102 (G): H 8.591 8.591 8.424 0.167 RESID 103 (E): N 116.366 116.366 119.576 -3.210 RESID 103 (E): HA 4.067 4.067 4.371 -0.304 RESID 103 (E): CA 55.446 55.446 57.823 -2.377 RESID 103 (E): CB 27.377 27.377 30.256 -2.879 RESID 103 (E): H 7.471 7.471 7.996 -0.525 RESID 104 (V): N 108.377 108.377 113.126 -4.749 RESID 104 (V): HA 4.756 4.756 4.496 0.260 RESID 104 (V): CA 57.855 57.855 61.353 -3.498 RESID 104 (V): CB 30.878 30.878 33.436 -2.558 RESID 104 (V): H 7.016 7.016 7.946 -0.930 RESID 105 (I): N 123.784 123.784 122.795 0.989 RESID 105 (I): HA 3.754 3.754 3.646 0.108 RESID 105 (I): CA 58.400 58.400 64.662 -6.263 RESID 105 (I): CB 35.411 35.411 38.028 -2.617 RESID 105 (I): H 7.197 7.197 8.624 -1.427 RESID 106 (Q): N 121.117 121.117 118.443 2.674 RESID 106 (Q): HA 3.655 3.655 3.765 -0.110 RESID 106 (Q): CA 58.334 58.334 59.110 -0.776 RESID 106 (Q): CB 26.892 26.892 27.259 -0.366 RESID 106 (Q): H 8.549 8.549 8.646 -0.097 RESID 107 (E): N 122.716 122.716 121.425 1.291 RESID 107 (E): HA 3.837 3.837 4.032 -0.195 RESID 107 (E): CA 56.588 56.588 58.636 -2.048 RESID 107 (E): CB 26.534 26.534 28.929 -2.395 RESID 107 (E): H 7.762 7.762 7.961 -0.199 RESID 108 (L): N 116.615 116.615 121.323 -4.708 RESID 108 (L): HA 3.979 3.979 4.066 -0.087 RESID 108 (L): CA 54.794 54.794 57.782 -2.988 RESID 108 (L): CB 38.497 38.497 41.643 -3.146 RESID 108 (L): H 8.016 8.016 7.540 0.476 RESID 109 (L): N 118.708 118.708 118.994 -0.286 RESID 109 (L): HA 3.840 3.840 3.803 0.037 RESID 109 (L): CA 55.726 55.726 58.808 -3.082 RESID 109 (L): CB 41.322 41.322 41.626 -0.304 RESID 109 (L): H 8.801 8.801 8.454 0.347 RESID 110 (S): N 114.083 114.083 114.273 -0.190 RESID 110 (S): HA 3.848 3.848 3.795 0.053 RESID 110 (S): CA 60.127 60.127 61.983 -1.856 RESID 110 (S): CB 60.300 60.300 62.657 -2.357 RESID 110 (S): H 8.161 8.161 8.158 0.003 RESID 111 (D): N 120.151 120.151 121.657 -1.506 RESID 111 (D): HA 4.342 4.342 4.298 0.044 RESID 111 (D): CA 54.767 54.767 57.677 -2.910 RESID 111 (D): CB 39.744 39.744 40.455 -0.711 RESID 111 (D): H 7.614 7.614 7.924 -0.310 RESID 112 (A): N 116.927 116.927 122.600 -5.673 RESID 112 (A): HA 3.589 3.589 3.906 -0.317 RESID 112 (A): CA 52.723 52.723 55.371 -2.648 RESID 112 (A): CB 17.647 17.647 18.547 -0.900 RESID 112 (A): H 7.662 7.662 7.886 -0.224 RESID 113 (I): N 119.039 119.039 119.120 -0.081 RESID 113 (I): HA 3.227 3.227 3.705 -0.478 RESID 113 (I): CA 63.680 63.680 64.715 -1.035 RESID 113 (I): CB 36.159 36.159 37.408 -1.249 RESID 113 (I): H 8.681 8.681 8.475 0.206 RESID 114 (A): N 120.055 120.055 122.511 -2.456 RESID 114 (A): HA 3.907 3.907 4.066 -0.159 RESID 114 (A): CA 52.588 52.588 54.665 -2.077 RESID 114 (A): CB 16.131 16.131 18.332 -2.201 RESID 114 (A): H 7.716 7.716 8.093 -0.377 RESID 115 (K): N 113.845 113.845 119.557 -5.712 RESID 115 (K): HA 4.083 4.083 4.080 0.003 RESID 115 (K): CA 53.955 53.955 57.328 -3.373 RESID 115 (K): CB 31.633 31.633 32.669 -1.036 RESID 115 (K): H 7.248 7.248 8.301 -1.053 RESID 116 (S): N 115.794 115.794 113.845 1.949 RESID 116 (S): HA 4.503 4.503 4.136 0.367 RESID 116 (S): CA 57.848 57.848 59.337 -1.489 RESID 116 (S): CB 63.380 63.380 63.694 -0.314 RESID 116 (S): H 7.124 7.124 8.204 -1.080 RESID 117 (N): N 119.747 119.747 120.313 -0.566 RESID 117 (N): HA 4.522 4.522 4.739 -0.217 RESID 117 (N): CA 49.342 49.342 51.986 -2.643 RESID 117 (N): CB 35.282 35.282 39.349 -4.067 RESID 117 (N): H 8.457 8.457 8.509 -0.052 RESID 118 (Q): N 117.591 117.591 119.632 -2.041 RESID 118 (Q): HA 3.777 3.777 3.903 -0.126 RESID 118 (Q): CA 57.184 57.184 60.344 -3.160 RESID 118 (Q): CB 31.541 31.541 28.442 3.099 RESID 118 (Q): H 8.418 8.418 8.862 -0.444 RESID 119 (D): N 119.281 119.281 118.609 0.672 RESID 119 (D): HA 4.290 4.290 4.483 -0.193 RESID 119 (D): CA 54.593 54.593 57.594 -3.001 RESID 119 (D): CB 38.903 38.903 40.322 -1.419 RESID 119 (D): H 7.973 7.973 8.609 -0.636 RESID 120 (H): N 118.871 118.871 117.726 1.145 RESID 120 (H): HA 4.340 4.340 4.118 0.222 RESID 120 (H): CA 55.758 55.758 59.184 -3.426 RESID 120 (H): CB 27.728 27.728 29.536 -1.808 RESID 120 (H): H 8.702 8.702 8.433 0.269 RESID 121 (K): N 120.739 120.739 118.639 2.100 RESID 121 (K): HA 3.768 3.768 3.973 -0.205 RESID 121 (K): CA 59.685 59.685 59.426 0.259 RESID 121 (K): CB 30.924 30.924 31.649 -0.725 RESID 121 (K): H 8.990 8.990 8.883 0.107 RESID 122 (E): N 117.889 117.889 119.627 -1.738 RESID 122 (E): HA 4.062 4.062 4.017 0.045 RESID 122 (E): CA 56.105 56.105 59.461 -3.356 RESID 122 (E): CB 26.691 26.691 29.139 -2.447 RESID 122 (E): H 7.615 7.615 8.057 -0.442 RESID 123 (K): N 119.139 119.139 119.058 0.081 RESID 123 (K): HA 3.959 3.959 4.090 -0.131 RESID 123 (K): CA 56.602 56.602 58.766 -2.164 RESID 123 (K): CB 30.223 30.223 31.958 -1.735 RESID 123 (K): H 7.550 7.550 7.632 -0.082 RESID 124 (I): N 123.103 123.103 120.077 3.026 RESID 124 (I): HA 3.226 3.226 3.520 -0.294 RESID 124 (I): CA 63.684 63.684 65.726 -2.042 RESID 124 (I): CB 34.743 34.743 37.573 -2.830 RESID 124 (I): H 8.356 8.356 7.791 0.565 RESID 125 (R): N 122.162 122.162 119.666 2.496 RESID 125 (R): HA 3.106 3.106 3.811 -0.705 RESID 125 (R): CA 58.024 58.024 59.531 -1.506 RESID 125 (R): CB 31.971 31.971 30.046 1.925 RESID 125 (R): H 7.988 7.988 7.925 0.063 RESID 126 (M): N 115.215 115.215 118.554 -3.339 RESID 126 (M): HA 3.973 3.973 4.057 -0.084 RESID 126 (M): CA 55.896 55.896 59.031 -3.135 RESID 126 (M): CB 29.856 29.856 32.363 -2.507 RESID 126 (M): H 7.455 7.455 7.800 -0.345 RESID 127 (L): N 122.351 122.351 120.769 1.582 RESID 127 (L): HA 3.552 3.552 3.783 -0.231 RESID 127 (L): CA 54.788 54.788 57.650 -2.862 RESID 127 (L): CB 39.278 39.278 41.076 -1.798 RESID 127 (L): H 7.479 7.479 7.670 -0.191 RESID 128 (L): HA 3.883 3.883 3.162 0.721 RESID 128 (L): CA 55.347 55.347 58.526 -3.179 RESID 128 (L): CB 38.809 38.809 41.231 -2.422 RESID 128 (L): H 7.841 7.841 7.774 0.067 RESID 129 (D): N 116.915 116.915 119.461 -2.546 RESID 129 (D): HA 4.387 4.387 4.264 0.123 RESID 129 (D): CA 52.599 52.599 57.279 -4.680 RESID 129 (D): CB 37.866 37.866 40.581 -2.715 RESID 129 (D): H 7.034 7.034 7.760 -0.726 RESID 130 (I): N 124.155 124.155 119.883 4.272 RESID 130 (I): HA 3.643 3.643 3.643 -0.000 RESID 130 (I): CA 63.376 63.376 64.957 -1.581 RESID 130 (I): CB 34.784 34.784 37.677 -2.893 RESID 130 (I): H 7.671 7.671 7.706 -0.035 RESID 131 (W): N 125.421 125.421 119.789 5.632 RESID 131 (W): H 8.831 8.831 7.825 1.006 RESID 142 (L): HA 7.439 7.439 4.558 2.881 RESID 143 (N): HA 4.483 4.483 4.534 -0.051 RESID 143 (N): CA 51.737 51.737 55.879 -4.142 RESID 144 (A): N 121.013 121.013 123.085 -2.072 RESID 144 (A): HA 4.104 4.104 3.805 0.299 RESID 144 (A): CA 52.678 52.678 54.799 -2.121 RESID 144 (A): CB 15.376 15.376 18.591 -3.216 RESID 144 (A): H 8.212 8.212 8.237 -0.025 RESID 145 (I): N 117.646 117.646 115.775 1.871 RESID 145 (I): HA 3.828 3.828 3.833 -0.005 RESID 145 (I): CA 58.344 58.344 62.970 -4.626 RESID 145 (I): CB 37.142 37.142 36.428 0.714 RESID 145 (I): H 7.183 7.183 7.862 -0.679 RESID 146 (R): N 121.150 121.150 121.138 0.012 RESID 146 (R): HA 3.902 3.902 3.922 -0.020 RESID 146 (R): CA 58.465 58.465 59.077 -0.612 RESID 146 (R): CB 27.783 27.783 30.244 -2.461 RESID 146 (R): H 8.477 8.477 7.575 0.902 RESID 147 (S): N 111.836 111.836 115.958 -4.122 RESID 147 (S): HA 4.162 4.162 4.534 -0.372 RESID 147 (S): CA 58.642 58.642 58.233 0.409 RESID 147 (S): CB 60.972 60.972 62.911 -1.939 RESID 147 (S): H 8.187 8.187 7.939 0.248 RESID 148 (K): N 118.675 118.675 126.878 -8.203 RESID 148 (K): HA 4.138 4.138 4.017 0.121 RESID 148 (K): CA 56.017 56.017 59.700 -3.683 RESID 148 (K): CB 31.780 31.780 31.879 -0.099 RESID 148 (K): H 7.837 7.837 8.272 -0.435 RESID 149 (C): N 113.256 113.256 117.885 -4.629 RESID 149 (C): HA 4.592 4.592 4.082 0.510 RESID 149 (C): CA 52.012 52.012 62.237 -10.225 RESID 149 (C): H 8.267 8.267 8.301 -0.034 RESID 150 (F): N 116.623 116.623 120.005 -3.382 RESID 150 (F): HA 4.944 4.944 4.037 0.907 RESID 150 (F): CA 54.409 54.409 62.414 -8.005 RESID 150 (F): CB 37.053 37.053 37.939 -0.886 RESID 150 (F): H 7.373 7.373 8.470 -1.097 RESID 151 (A): N 122.583 122.583 121.179 1.404 RESID 151 (A): HA 4.179 4.179 3.862 0.317 RESID 151 (A): CA 50.641 50.641 55.235 -4.594 RESID 151 (A): CB 15.939 15.939 18.345 -2.406 RESID 151 (A): H 7.710 7.710 8.513 -0.803 RESID 152 (M): N 118.250 118.250 115.651 2.599 RESID 152 (M): HA 4.262 4.262 4.036 0.226 RESID 152 (M): CA 53.482 53.482 58.548 -5.066 RESID 152 (M): CB 30.488 30.488 31.856 -1.368 RESID 152 (M): H 8.086 8.086 7.584 0.502 RESID 153 (D): N 121.780 121.780 120.152 1.628 RESID 153 (D): HA 4.478 4.478 4.361 0.117 RESID 153 (D): CA 51.626 51.626 57.511 -5.885 RESID 153 (D): CB 38.460 38.460 41.286 -2.826 RESID 153 (D): H 8.299 8.299 8.266 0.033 RESID 154 (L): N 122.337 122.337 120.093 2.244 RESID 154 (L): HA 4.108 4.108 4.029 0.079 RESID 154 (L): CA 52.853 52.853 57.908 -5.055 RESID 154 (L): CB 39.716 39.716 41.875 -2.159 RESID 154 (L): H 8.072 8.072 8.161 -0.089 RESID 155 (E): N 119.995 119.995 118.503 1.492 RESID 155 (E): HA 3.995 3.995 4.078 -0.083 RESID 155 (E): CA 54.299 54.299 59.099 -4.800 RESID 155 (E): CB 27.634 27.634 29.842 -2.208 RESID 155 (E): H 8.151 8.151 7.908 0.243 RESID 156 (H): N 118.980 118.980 116.758 2.222 RESID 156 (H): HA 4.220 4.220 4.727 -0.507 RESID 156 (H): CA 53.443 53.443 56.156 -2.712 RESID 156 (H): H 8.007 8.007 8.030 -0.023 RESID 157 (H): N 121.956 121.956 117.183 4.773 RESID 157 (H): HA 4.411 4.411 4.376 0.035 RESID 157 (H): CA 53.252 53.252 57.722 -4.470 RESID 157 (H): H 8.580 8.580 8.181 0.399 RESID 158 (H): N 125.474 125.474 116.651 8.823 RESID 158 (H): CA 54.628 54.628 55.499 -0.871 RESID 158 (H): H 7.906 7.906 8.099 -0.193 N HA C CA CB H RESID 5 (D): -1.028 0.036 ----- -2.723 -2.615 -0.493 RESID 6 (D): 3.053 -0.407 ----- 0.015 -3.912 0.635 RESID 7 (F): 3.157 -0.238 ----- -2.153 -2.858 -0.684 RESID 8 (Q): -3.779 -0.088 ----- -4.101 -3.466 -0.017 RESID 9 (N): -0.249 0.023 ----- -2.189 -1.367 -0.080 RESID 10 (F): 3.960 -0.123 ----- -2.026 -2.980 -0.011 RESID 11 (V): 0.114 -0.116 ----- -2.131 -1.350 -0.452 RESID 12 (A): -2.221 0.049 ----- -3.291 -2.287 -0.505 RESID 13 (T): 0.524 -0.264 ----- -2.053 -3.165 -0.362 RESID 14 (L): 4.384 0.061 ----- -2.396 -2.374 0.491 RESID 15 (E): -2.089 -0.045 ----- -3.365 -2.105 0.045 RESID 16 (S): -0.059 -0.001 ----- -2.889 -2.878 -0.347 RESID 17 (F): 2.037 -0.337 ----- -1.852 -2.132 0.001 RESID 18 (K): -1.465 -0.082 ----- -2.266 -2.350 -0.222 RESID 19 (D): -3.256 0.026 ----- -3.750 -2.347 -0.438 RESID 20 (L): 0.984 0.160 ----- -3.878 ----- -0.239 RESID 21 (K): 6.124 -0.409 ----- 1.461 1.283 0.785 RESID 22 (S): -3.791 0.322 ----- -3.646 0.342 0.320 RESID 23 (G): -2.524 ----- ----- -0.845 ----- -1.728 RESID 24 (I): 0.127 0.866 ----- -1.867 2.251 0.084 RESID 25 (S): -0.968 0.435 ----- -5.074 -2.339 -2.610 RESID 26 (G): 5.809 ----- ----- -1.851 ----- -0.594 RESID 27 (S): 3.678 0.247 ----- -2.735 -0.780 1.445 RESID 28 (R): 2.950 -0.084 ----- -2.475 -1.621 0.465 RESID 29 (I): 0.969 0.163 ----- -0.649 -1.743 1.005 RESID 30 (K): 4.170 0.162 ----- -2.600 -2.876 0.198 RESID 31 (K): 1.234 0.005 ----- -1.415 -1.876 -0.351 RESID 32 (L): -0.989 -0.129 ----- -3.200 -1.685 0.093 RESID 33 (T): 1.740 -0.298 ----- -2.404 -1.891 -0.318 RESID 34 (T): 1.077 -0.150 ----- -1.809 -2.055 0.746 RESID 35 (Y): -2.614 0.179 ----- -1.698 -2.056 -0.560 RESID 36 (A): -0.466 0.044 ----- -1.790 -3.651 0.187 RESID 37 (L): 2.271 0.190 ----- -3.491 -1.726 0.317 RESID 38 (D): 1.328 0.235 ----- -4.028 -2.085 -0.474 RESID 39 (H): 0.864 -0.085 ----- -1.657 -3.230 -0.612 RESID 40 (I): -0.997 -0.480 ----- 0.892 -1.074 -0.606 RESID 41 (D): -3.451 -0.419 ----- -0.047 -3.574 -0.073 RESID 42 (I): 1.227 0.109 ----- -2.006 -3.463 0.208 RESID 43 (E): -2.023 -0.087 ----- -2.869 -4.774 0.158 RESID 44 (S): -2.589 -0.184 ----- -2.365 -2.966 0.153 RESID 45 (K): 1.098 0.031 ----- -2.814 -1.053 -1.026 RESID 46 (I): -0.708 -0.706 ----- -1.975 -0.936 -0.654 RESID 47 (I): -0.841 0.091 ----- -5.516 -4.424 1.149 RESID 48 (S): -2.771 -0.115 ----- -2.221 -2.875 -1.297 RESID 49 (L): -3.232 0.013 ----- -2.737 -2.277 -0.759 RESID 50 (I): -2.118 0.589 ----- -2.235 ----- 0.275 RESID 51 (I): 2.879 -0.136 ----- -2.076 -2.023 0.178 RESID 52 (D): -0.107 -0.022 ----- -3.683 -3.096 -0.393 RESID 53 (Y): -1.195 -0.108 ----- -1.379 -2.489 -0.522 RESID 54 (S): -4.349 0.175 ----- -2.142 -1.098 -0.590 RESID 55 (R): -7.104 0.479 ----- -1.667 -1.247 0.403 RESID 56 (L): -3.989 0.231 ----- -4.132 -1.076 0.091 RESID 57 (C): 1.810 -0.041 ----- -5.992 -6.284 0.299 RESID 58 (P): ----- -0.003 ----- -4.491 -1.778 ----- RESID 59 (D): 6.881 -0.365 ----- -2.233 -2.646 0.041 RESID 60 (S): -5.743 0.188 ----- -4.028 -0.981 -0.341 RESID 61 (H): 2.630 0.460 ----- -3.817 0.601 -0.235 RESID 62 (K): 2.203 0.546 ----- -3.393 -1.518 0.705 RESID 63 (L): -1.908 -0.314 ----- -0.650 -3.032 0.857 RESID 64 (G): -0.493 ----- ----- -2.151 ----- 0.385 RESID 65 (S): -0.335 -0.119 ----- -2.725 4.045 -0.272 RESID 66 (L): 2.187 0.272 ----- -4.732 -3.854 -0.236 RESID 67 (Y): 4.030 0.288 ----- -6.283 -3.363 -0.032 RESID 68 (I): 0.726 -0.364 ----- -1.387 -1.883 -0.494 RESID 69 (I): -1.456 -0.174 ----- -1.817 -1.375 -1.676 RESID 70 (D): -0.984 0.525 ----- -2.147 0.409 0.748 RESID 71 (S): -5.902 0.030 ----- -3.254 -1.621 0.003 RESID 72 (I): -4.877 -0.296 ----- -0.993 -1.395 0.063 RESID 73 (G): -0.363 ----- ----- -2.462 ----- 0.387 RESID 74 (R): -4.415 0.086 ----- -0.451 -2.413 0.688 RESID 75 (A): 1.341 0.182 ----- -2.375 -3.073 -0.256 RESID 76 (Y): 1.127 0.369 ----- -5.059 -3.943 0.232 RESID 77 (L): 3.196 0.033 ----- -3.416 -1.880 0.108 RESID 78 (D): 1.825 0.017 ----- -2.946 -2.725 -0.302 RESID 79 (E): 1.742 0.056 ----- -2.677 -1.896 -0.517 RESID 80 (T): -3.722 0.265 ----- -2.923 -1.229 0.120 RESID 81 (R): -0.074 0.073 ----- -3.971 ----- -0.699 RESID 82 (S): -0.465 0.124 ----- -4.639 9.155 -0.340 RESID 83 (N): 0.639 0.011 ----- -4.550 ----- -0.062 RESID 84 (S): 6.681 -0.167 ----- -1.480 ----- 0.359 RESID 85 (N): 1.991 -0.129 ----- -1.470 ----- 0.154 RESID 86 (S): 2.809 -0.211 ----- -1.569 ----- -0.003 RESID 87 (S): 0.407 -0.356 ----- -2.836 ----- -0.119 RESID 88 (S): 7.626 ----- ----- -4.045 ----- -0.002 RESID 89 (N): -6.105 ----- ----- 5.924 ----- -0.269 RESID 90 (K): 6.100 ----- ----- -1.101 ----- -0.412 RESID 91 (P): ----- -1.082 ----- -2.139 -3.964 ----- RESID 92 (G): 8.203 ----- ----- -2.896 ----- 1.647 RESID 93 (T): -5.214 -0.661 ----- -3.351 0.241 -0.521 RESID 94 (C): 2.183 -0.246 ----- -0.471 -0.771 0.210 RESID 95 (A): -4.755 0.075 ----- -2.424 -2.196 0.018 RESID 96 (H): -0.665 -0.012 ----- -1.963 -2.281 -0.433 RESID 97 (A): 0.580 -0.328 ----- -2.120 -0.933 -0.825 RESID 98 (I): -3.338 0.215 ----- -2.638 -1.356 -0.306 RESID 99 (N): 2.136 0.114 ----- -2.541 -1.989 0.019 RESID 100 (T): 0.315 -0.401 ----- -2.494 -2.814 -0.014 RESID 101 (L): ----- -0.218 ----- -3.864 -0.682 -0.655 RESID 102 (G): 1.854 ----- ----- -1.588 ----- 0.167 RESID 103 (E): -3.210 -0.304 ----- -2.377 -2.879 -0.525 RESID 104 (V): -4.749 0.260 ----- -3.498 -2.558 -0.930 RESID 105 (I): 0.989 0.108 ----- -6.263 -2.617 -1.427 RESID 106 (Q): 2.674 -0.110 ----- -0.776 -0.366 -0.097 RESID 107 (E): 1.291 -0.195 ----- -2.048 -2.395 -0.199 RESID 108 (L): -4.708 -0.087 ----- -2.988 -3.146 0.476 RESID 109 (L): -0.286 0.037 ----- -3.082 -0.304 0.347 RESID 110 (S): -0.190 0.053 ----- -1.856 -2.357 0.003 RESID 111 (D): -1.506 0.044 ----- -2.910 -0.711 -0.310 RESID 112 (A): -5.673 -0.317 ----- -2.648 -0.900 -0.224 RESID 113 (I): -0.081 -0.478 ----- -1.035 -1.249 0.206 RESID 114 (A): -2.456 -0.159 ----- -2.077 -2.201 -0.377 RESID 115 (K): -5.712 0.003 ----- -3.373 -1.036 -1.053 RESID 116 (S): 1.949 0.367 ----- -1.489 -0.314 -1.080 RESID 117 (N): -0.566 -0.217 ----- -2.643 -4.067 -0.052 RESID 118 (Q): -2.041 -0.126 ----- -3.160 3.099 -0.444 RESID 119 (D): 0.672 -0.193 ----- -3.001 -1.419 -0.636 RESID 120 (H): 1.145 0.222 ----- -3.426 -1.808 0.269 RESID 121 (K): 2.100 -0.205 ----- 0.259 -0.725 0.107 RESID 122 (E): -1.738 0.045 ----- -3.356 -2.447 -0.442 RESID 123 (K): 0.081 -0.131 ----- -2.164 -1.735 -0.082 RESID 124 (I): 3.026 -0.294 ----- -2.042 -2.830 0.565 RESID 125 (R): 2.496 -0.705 ----- -1.506 1.925 0.063 RESID 126 (M): -3.339 -0.084 ----- -3.135 -2.507 -0.345 RESID 127 (L): 1.582 -0.231 ----- -2.862 -1.798 -0.191 RESID 128 (L): ----- 0.721 ----- -3.179 -2.422 0.067 RESID 129 (D): -2.546 0.123 ----- -4.680 -2.715 -0.726 RESID 130 (I): 4.272 -0.000 ----- -1.581 -2.893 -0.035 RESID 131 (W): 5.632 ----- ----- ----- ----- 1.006 RESID 142 (L): ----- 2.881 ----- ----- ----- ----- RESID 143 (N): ----- -0.051 ----- -4.142 ----- ----- RESID 144 (A): -2.072 0.299 ----- -2.121 -3.216 -0.025 RESID 145 (I): 1.871 -0.005 ----- -4.626 0.714 -0.679 RESID 146 (R): 0.012 -0.020 ----- -0.612 -2.461 0.902 RESID 147 (S): -4.122 -0.372 ----- 0.409 -1.939 0.248 RESID 148 (K): -8.203 0.121 ----- -3.683 -0.099 -0.435 RESID 149 (C): -4.629 0.510 ----- -10.225 ----- -0.034 RESID 150 (F): -3.382 0.907 ----- -8.005 -0.886 -1.097 RESID 151 (A): 1.404 0.317 ----- -4.594 -2.406 -0.803 RESID 152 (M): 2.599 0.226 ----- -5.066 -1.368 0.502 RESID 153 (D): 1.628 0.117 ----- -5.885 -2.826 0.033 RESID 154 (L): 2.244 0.079 ----- -5.055 -2.159 -0.089 RESID 155 (E): 1.492 -0.083 ----- -4.800 -2.208 0.243 RESID 156 (H): 2.222 -0.507 ----- -2.712 ----- -0.023 RESID 157 (H): 4.773 0.035 ----- -4.470 ----- 0.399 RESID 158 (H): 8.823 ----- ----- -0.871 ----- -0.193 DATA CS_STAT_INFO N RMS: 3.247 ppm Count: 138 Average Difference: -0.065 +/- 3.258 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 146 Average Difference: 0.002 +/- 0.385 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: 3.211 ppm Count: 143 Average Difference: 2.696 +/- 1.749 ppm DATA CS_STAT_INFO CB RMS: 2.527 ppm Count: 120 Average Difference: 1.800 +/- 1.781 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 140 Average Difference: 0.118 +/- 0.588 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (D): HA 4.315 4.315 4.504 -0.189 RESID 4 (D): CA 51.714 51.714 55.992 -4.278 RESID 5 (D): N 120.880 120.880 115.936 4.944 RESID 5 (D): HA 4.454 4.454 4.807 -0.353 RESID 5 (D): CA 52.575 52.575 52.765 -0.190 RESID 5 (D): CB 38.724 38.724 39.967 -1.243 RESID 5 (D): H 8.277 8.277 8.111 0.166 RESID 6 (D): N 120.876 120.876 119.806 1.070 RESID 6 (D): HA 4.482 4.482 4.816 -0.334 RESID 6 (D): CA 52.962 52.962 53.397 -0.435 RESID 6 (D): CB 38.558 38.558 43.073 -4.515 RESID 6 (D): H 8.497 8.497 7.527 0.970 RESID 7 (F): N 122.789 122.789 120.247 2.542 RESID 7 (F): HA 4.109 4.109 4.311 -0.202 RESID 7 (F): CA 58.870 58.870 60.880 -2.010 RESID 7 (F): CB 36.667 36.667 39.494 -2.827 RESID 7 (F): H 8.337 8.337 8.739 -0.402 RESID 8 (Q): N 116.255 116.255 119.454 -3.199 RESID 8 (Q): HA 3.749 3.749 3.815 -0.066 RESID 8 (Q): CA 55.726 55.726 59.594 -3.869 RESID 8 (Q): CB 24.788 24.788 28.031 -3.243 RESID 8 (Q): H 8.488 8.488 8.691 -0.203 RESID 9 (N): N 118.242 118.242 118.010 0.232 RESID 9 (N): HA 4.314 4.314 4.295 0.019 RESID 9 (N): CA 53.575 53.575 56.107 -2.532 RESID 9 (N): CB 36.253 36.253 38.353 -2.100 RESID 9 (N): H 7.801 7.801 7.778 0.023 RESID 10 (F): N 124.982 124.982 120.939 4.043 RESID 10 (F): HA 3.454 3.454 3.685 -0.231 RESID 10 (F): CA 58.994 58.994 61.137 -2.143 RESID 10 (F): CB 35.035 35.035 38.199 -3.164 RESID 10 (F): H 6.924 6.924 6.780 0.144 RESID 11 (V): N 118.513 118.513 118.861 -0.348 RESID 11 (V): HA 2.834 2.834 3.094 -0.260 RESID 11 (V): CA 64.231 64.231 66.572 -2.341 RESID 11 (V): CB 30.078 30.078 31.085 -1.007 RESID 11 (V): H 7.448 7.448 7.730 -0.282 RESID 12 (A): N 119.214 119.214 121.047 -1.833 RESID 12 (A): HA 3.884 3.884 3.820 0.064 RESID 12 (A): CA 52.426 52.426 55.660 -3.234 RESID 12 (A): CB 15.649 15.649 17.869 -2.220 RESID 12 (A): H 8.028 8.028 8.468 -0.440 RESID 13 (T): N 116.435 116.435 115.725 0.710 RESID 13 (T): HA 3.624 3.624 3.840 -0.216 RESID 13 (T): CA 64.041 64.041 66.041 -2.001 RESID 13 (T): CB 65.118 65.118 68.199 -3.081 RESID 13 (T): H 7.638 7.638 7.692 -0.054 RESID 14 (L): N 126.284 126.284 121.838 4.446 RESID 14 (L): HA 3.630 3.630 3.532 0.098 RESID 14 (L): CA 55.487 55.487 57.855 -2.369 RESID 14 (L): CB 38.852 38.852 41.264 -2.412 RESID 14 (L): H 7.975 7.975 7.440 0.535 RESID 15 (E): N 116.145 116.145 118.537 -2.392 RESID 15 (E): HA 3.817 3.817 3.866 -0.049 RESID 15 (E): CA 56.394 56.394 59.984 -3.590 RESID 15 (E): CB 26.908 26.908 29.135 -2.227 RESID 15 (E): H 8.503 8.503 8.554 -0.051 RESID 16 (S): N 114.452 114.452 114.345 0.107 RESID 16 (S): HA 4.196 4.196 4.177 0.019 RESID 16 (S): CA 58.515 58.515 61.039 -2.524 RESID 16 (S): CB 60.155 60.155 63.073 -2.918 RESID 16 (S): H 7.643 7.643 8.013 -0.370 RESID 17 (F): N 124.020 124.020 121.522 2.498 RESID 17 (F): HA 3.824 3.824 4.079 -0.255 RESID 17 (F): CA 59.335 59.335 60.770 -1.435 RESID 17 (F): CB 36.854 36.854 38.896 -2.042 RESID 17 (F): H 8.082 8.082 7.914 0.168 RESID 18 (K): N 116.570 116.570 118.206 -1.636 RESID 18 (K): HA 3.947 3.947 3.946 0.001 RESID 18 (K): CA 56.855 56.855 58.529 -1.674 RESID 18 (K): CB 29.452 29.452 31.748 -2.296 RESID 18 (K): H 7.849 7.849 7.795 0.054 RESID 19 (D): N 116.332 116.332 119.915 -3.583 RESID 19 (D): HA 4.539 4.539 4.461 0.078 RESID 19 (D): CA 52.157 52.157 55.863 -3.706 RESID 19 (D): CB 38.703 38.703 41.385 -2.682 RESID 19 (D): H 7.276 7.276 7.852 -0.576 RESID 20 (L): N 119.769 119.769 119.868 -0.099 RESID 20 (L): HA 4.399 4.399 4.132 0.267 RESID 20 (L): CA 50.999 50.999 55.577 -4.578 RESID 20 (L): H 7.226 7.226 7.685 -0.459 RESID 21 (K): N 126.041 126.041 120.162 5.879 RESID 21 (K): HA 4.063 4.063 4.237 -0.174 RESID 21 (K): CA 56.849 56.849 58.537 -1.688 RESID 21 (K): CB 31.634 31.634 32.543 -0.909 RESID 21 (K): H 9.203 9.203 8.510 0.693 RESID 22 (S): N 109.885 109.885 113.126 -3.241 RESID 22 (S): HA 4.322 4.322 4.525 -0.203 RESID 22 (S): CA 55.254 55.254 58.112 -2.858 RESID 22 (S): CB 62.254 62.254 64.245 -1.990 RESID 22 (S): H 8.607 8.607 7.925 0.682 RESID 23 (G): N 106.286 106.286 108.104 -1.818 RESID 23 (G): CA 43.980 43.980 44.868 -0.888 RESID 23 (G): H 6.619 6.619 7.890 -1.271 RESID 24 (I): N 118.883 118.883 117.053 1.830 RESID 24 (I): HA 3.984 3.984 4.160 -0.176 RESID 24 (I): CA 59.167 59.167 60.213 -1.046 RESID 24 (I): CB 39.646 39.646 41.535 -1.889 RESID 24 (I): H 7.929 7.929 7.294 0.635 RESID 25 (S): N 117.952 117.952 120.746 -2.794 RESID 25 (S): HA 5.093 5.093 4.677 0.416 RESID 25 (S): CA 52.534 52.534 58.500 -5.966 RESID 25 (S): CB 61.938 61.938 66.279 -4.341 RESID 25 (S): H 5.660 5.660 8.684 -3.024 RESID 26 (G): N 120.266 120.266 113.662 6.604 RESID 26 (G): CA 45.487 45.487 47.102 -1.615 RESID 26 (G): H 8.596 8.596 8.699 -0.103 RESID 27 (S): N 120.500 120.500 116.582 3.918 RESID 27 (S): HA 4.410 4.410 4.145 0.265 RESID 27 (S): CA 58.793 58.793 61.482 -2.689 RESID 27 (S): CB 62.224 62.224 62.997 -0.773 RESID 27 (S): H 9.846 9.846 8.279 1.567 RESID 28 (R): N 123.779 123.779 120.344 3.435 RESID 28 (R): HA 3.885 3.885 3.938 -0.053 RESID 28 (R): CA 56.840 56.840 59.139 -2.299 RESID 28 (R): CB 28.114 28.114 29.889 -1.775 RESID 28 (R): H 8.034 8.034 8.291 -0.257 RESID 29 (I): N 120.700 120.700 119.768 0.932 RESID 29 (I): HA 3.472 3.472 3.344 0.128 RESID 29 (I): CA 64.629 64.629 65.277 -0.648 RESID 29 (I): CB 35.668 35.668 37.366 -1.698 RESID 29 (I): H 8.374 8.374 7.752 0.622 RESID 30 (K): N 124.209 124.209 120.216 3.993 RESID 30 (K): HA 4.028 4.028 3.896 0.132 RESID 30 (K): CA 57.401 57.401 59.753 -2.352 RESID 30 (K): CB 29.280 29.280 31.948 -2.668 RESID 30 (K): H 8.231 8.231 8.215 0.016 RESID 31 (K): N 120.422 120.422 119.784 0.638 RESID 31 (K): HA 4.038 4.038 4.015 0.023 RESID 31 (K): CA 57.618 57.618 59.353 -1.735 RESID 31 (K): CB 30.169 30.169 31.996 -1.827 RESID 31 (K): H 7.449 7.449 7.746 -0.297 RESID 32 (L): N 118.348 118.348 119.373 -1.025 RESID 32 (L): HA 4.061 4.061 4.007 0.054 RESID 32 (L): CA 55.410 55.410 58.567 -3.157 RESID 32 (L): CB 39.782 39.782 41.337 -1.555 RESID 32 (L): H 8.186 8.186 7.969 0.217 RESID 33 (T): N 116.500 116.500 115.231 1.269 RESID 33 (T): HA 3.662 3.662 3.887 -0.225 RESID 33 (T): CA 64.726 64.726 67.622 -2.896 RESID 33 (T): CB 66.097 66.097 68.471 -2.374 RESID 33 (T): H 8.066 8.066 8.434 -0.368 RESID 34 (T): N 119.029 119.029 117.862 1.167 RESID 34 (T): HA 3.759 3.759 3.836 -0.077 RESID 34 (T): CA 64.291 64.291 66.458 -2.167 RESID 34 (T): CB 66.733 66.733 69.018 -2.285 RESID 34 (T): H 8.685 8.685 8.032 0.653 RESID 35 (Y): N 120.298 120.298 122.140 -1.842 RESID 35 (Y): HA 4.202 4.202 3.975 0.227 RESID 35 (Y): CA 60.154 60.154 61.676 -1.522 RESID 35 (Y): CB 36.010 36.010 38.252 -2.242 RESID 35 (Y): H 7.663 7.663 8.174 -0.511 RESID 36 (A): N 121.480 121.480 122.144 -0.664 RESID 36 (A): HA 3.912 3.912 4.042 -0.130 RESID 36 (A): CA 53.136 53.136 55.087 -1.951 RESID 36 (A): CB 14.873 14.873 18.363 -3.490 RESID 36 (A): H 8.543 8.543 8.540 0.003 RESID 37 (L): N 120.767 120.767 119.140 1.627 RESID 37 (L): HA 4.103 4.103 3.937 0.166 RESID 37 (L): CA 54.840 54.840 58.628 -3.788 RESID 37 (L): CB 40.182 40.182 41.978 -1.796 RESID 37 (L): H 8.351 8.351 8.122 0.229 RESID 38 (D): N 119.008 119.008 117.619 1.389 RESID 38 (D): HA 4.456 4.456 4.209 0.247 RESID 38 (D): CA 52.140 52.140 56.103 -3.963 RESID 38 (D): CB 38.899 38.899 41.050 -2.151 RESID 38 (D): H 7.557 7.557 8.035 -0.478 RESID 39 (H): N 118.142 118.142 117.654 0.488 RESID 39 (H): HA 4.625 4.625 4.690 -0.065 RESID 39 (H): CA 52.146 52.146 53.870 -1.724 RESID 39 (H): CB 25.506 25.506 29.211 -3.705 RESID 39 (H): H 7.094 7.094 7.811 -0.717 RESID 40 (I): N 121.885 121.885 122.599 -0.714 RESID 40 (I): HA 3.426 3.426 3.919 -0.493 RESID 40 (I): CA 62.593 62.593 61.421 1.172 RESID 40 (I): CB 36.173 36.173 37.250 -1.077 RESID 40 (I): H 7.630 7.630 8.243 -0.613 RESID 41 (D): N 114.814 114.814 118.598 -3.784 RESID 41 (D): HA 4.186 4.186 4.592 -0.406 RESID 41 (D): CA 54.016 54.016 53.992 0.024 RESID 41 (D): CB 36.836 36.836 40.150 -3.314 RESID 41 (D): H 8.433 8.433 8.510 -0.077 RESID 42 (I): N 113.793 113.793 112.265 1.528 RESID 42 (I): HA 4.712 4.712 4.574 0.138 RESID 42 (I): CA 58.241 58.241 60.606 -2.365 RESID 42 (I): CB 34.896 34.896 38.536 -3.640 RESID 42 (I): H 7.447 7.447 7.239 0.208 RESID 43 (E): N 120.845 120.845 123.030 -2.185 RESID 43 (E): HA 4.046 4.046 4.109 -0.063 RESID 43 (E): CA 56.768 56.768 59.588 -2.820 RESID 43 (E): CB 24.017 24.017 28.466 -4.449 RESID 43 (E): H 8.195 8.195 7.955 0.240 RESID 44 (S): N 113.781 113.781 116.207 -2.426 RESID 44 (S): HA 3.944 3.944 4.116 -0.172 RESID 44 (S): CA 59.590 59.590 61.698 -2.108 RESID 44 (S): CB 59.878 59.878 62.717 -2.839 RESID 44 (S): H 8.728 8.728 8.575 0.153 RESID 45 (K): N 121.258 121.258 121.276 -0.018 RESID 45 (K): HA 4.079 4.079 3.991 0.088 RESID 45 (K): CA 56.190 56.190 58.737 -2.547 RESID 45 (K): CB 30.477 30.477 31.130 -0.653 RESID 45 (K): H 7.329 7.329 8.177 -0.848 RESID 46 (I): N 121.022 121.022 121.633 -0.611 RESID 46 (I): HA 3.363 3.363 3.632 -0.269 RESID 46 (I): CA 63.257 63.257 64.972 -1.715 RESID 46 (I): CB 36.892 36.892 37.590 -0.698 RESID 46 (I): H 7.360 7.360 8.023 -0.663 RESID 47 (I): N 118.543 118.543 119.477 -0.934 RESID 47 (I): HA 3.739 3.739 3.646 0.093 RESID 47 (I): CA 58.657 58.657 64.262 -5.605 RESID 47 (I): CB 32.128 32.128 36.334 -4.205 RESID 47 (I): H 9.378 9.378 8.187 1.191 RESID 48 (S): N 113.001 113.001 115.591 -2.590 RESID 48 (S): HA 4.016 4.016 4.258 -0.242 RESID 48 (S): CA 59.574 59.574 61.948 -2.374 RESID 48 (S): CB 60.341 60.341 62.789 -2.448 RESID 48 (S): H 7.382 7.382 8.623 -1.241 RESID 49 (L): N 120.059 120.059 123.162 -3.103 RESID 49 (L): HA 4.170 4.170 4.193 -0.023 RESID 49 (L): CA 55.666 55.666 58.480 -2.814 RESID 49 (L): CB 39.750 39.750 42.145 -2.395 RESID 49 (L): H 7.477 7.477 8.342 -0.865 RESID 50 (I): N 115.429 115.429 117.772 -2.343 RESID 50 (I): HA 4.093 4.093 3.569 0.524 RESID 50 (I): CA 62.804 62.804 64.865 -2.061 RESID 50 (I): H 8.081 8.081 7.877 0.204 RESID 51 (I): N 125.106 125.106 121.470 3.636 RESID 51 (I): HA 3.455 3.455 3.537 -0.082 RESID 51 (I): CA 64.148 64.148 65.969 -1.821 RESID 51 (I): CB 35.719 35.719 37.590 -1.871 RESID 51 (I): H 8.194 8.194 8.141 0.053 RESID 52 (D): N 119.519 119.519 119.672 -0.153 RESID 52 (D): HA 4.244 4.244 4.322 -0.078 RESID 52 (D): CA 54.984 54.984 58.059 -3.075 RESID 52 (D): CB 37.865 37.865 40.959 -3.094 RESID 52 (D): H 7.850 7.850 8.257 -0.406 RESID 53 (Y): N 118.402 118.402 120.041 -1.639 RESID 53 (Y): HA 3.892 3.892 4.154 -0.262 RESID 53 (Y): CA 59.745 59.745 61.466 -1.721 RESID 53 (Y): CB 35.864 35.864 38.500 -2.636 RESID 53 (Y): H 8.260 8.260 8.754 -0.494 RESID 54 (S): N 111.626 111.626 115.263 -3.637 RESID 54 (S): HA 4.058 4.058 4.298 -0.240 RESID 54 (S): CA 58.733 58.733 61.182 -2.449 RESID 54 (S): CB 62.430 62.430 63.422 -0.993 RESID 54 (S): H 7.316 7.316 8.076 -0.760 RESID 55 (R): N 114.937 114.937 120.240 -5.303 RESID 55 (R): HA 4.172 4.172 4.081 0.091 RESID 55 (R): CA 56.273 56.273 57.822 -1.549 RESID 55 (R): CB 28.250 28.250 29.415 -1.165 RESID 55 (R): H 7.901 7.901 7.750 0.151 RESID 56 (L): N 116.307 116.307 119.855 -3.548 RESID 56 (L): HA 4.203 4.203 3.962 0.241 RESID 56 (L): CA 52.800 52.800 57.182 -4.382 RESID 56 (L): CB 40.868 40.868 42.022 -1.154 RESID 56 (L): H 7.802 7.802 7.875 -0.073 RESID 57 (C): N 119.062 119.062 115.268 3.794 RESID 57 (C): HA 4.240 4.240 4.379 -0.139 RESID 57 (C): CA 53.750 53.750 57.381 -3.631 RESID 57 (C): CB 22.076 22.076 27.125 -5.049 RESID 57 (C): H 7.717 7.717 7.330 0.387 RESID 58 (P): HA 4.345 4.345 4.423 -0.078 RESID 58 (P): CA 60.482 60.482 62.794 -2.312 RESID 58 (P): CB 30.160 30.160 32.455 -2.295 RESID 59 (D): N 123.671 123.671 118.317 5.354 RESID 59 (D): HA 3.917 3.917 4.189 -0.272 RESID 59 (D): CA 55.814 55.814 57.979 -2.165 RESID 59 (D): CB 36.924 36.924 39.714 -2.790 RESID 59 (D): H 8.696 8.696 8.689 0.007 RESID 60 (S): N 110.600 110.600 116.946 -6.346 RESID 60 (S): HA 4.103 4.103 4.056 0.047 RESID 60 (S): CA 57.379 57.379 61.475 -4.096 RESID 60 (S): CB 61.562 61.562 62.594 -1.032 RESID 60 (S): H 8.119 8.119 8.505 -0.386 RESID 61 (H): N 122.391 122.391 121.782 0.609 RESID 61 (H): HA 4.633 4.633 4.557 0.076 RESID 61 (H): CA 54.714 54.714 58.261 -3.547 RESID 61 (H): CB 29.942 29.942 28.872 1.070 RESID 61 (H): H 8.123 8.123 8.122 0.001 RESID 62 (K): N 121.665 121.665 120.624 1.041 RESID 62 (K): HA 3.695 3.695 3.967 -0.272 RESID 62 (K): CA 55.760 55.760 59.583 -3.823 RESID 62 (K): CB 30.296 30.296 32.074 -1.778 RESID 62 (K): H 7.512 7.512 8.185 -0.673 RESID 63 (L): N 117.792 117.792 120.067 -2.275 RESID 63 (L): HA 3.458 3.458 3.801 -0.343 RESID 63 (L): CA 56.625 56.625 57.469 -0.844 RESID 63 (L): CB 38.049 38.049 41.266 -3.217 RESID 63 (L): H 8.136 8.136 8.455 -0.319 RESID 64 (G): N 105.340 105.340 106.388 -1.048 RESID 64 (G): CA 45.547 45.547 47.639 -2.092 RESID 64 (G): H 8.616 8.616 7.895 0.721 RESID 65 (S): N 117.745 117.745 118.006 -0.261 RESID 65 (S): HA 4.265 4.265 4.141 0.124 RESID 65 (S): CA 58.998 58.998 61.837 -2.839 RESID 65 (S): CB 67.350 67.350 63.086 4.264 RESID 65 (S): H 7.894 7.894 8.610 -0.716 RESID 66 (L): N 124.161 124.161 122.310 1.851 RESID 66 (L): HA 4.301 4.301 3.890 0.411 RESID 66 (L): CA 54.055 54.055 58.385 -4.330 RESID 66 (L): CB 38.107 38.107 41.808 -3.701 RESID 66 (L): H 7.407 7.407 7.992 -0.585 RESID 67 (Y): N 121.466 121.466 117.370 4.096 RESID 67 (Y): HA 4.544 4.544 4.217 0.327 RESID 67 (Y): CA 53.439 53.439 60.943 -7.504 RESID 67 (Y): CB 34.181 34.181 37.556 -3.375 RESID 67 (Y): H 8.001 8.001 7.577 0.424 RESID 68 (I): N 121.357 121.357 120.538 0.819 RESID 68 (I): HA 3.235 3.235 3.580 -0.345 RESID 68 (I): CA 64.382 64.382 65.694 -1.312 RESID 68 (I): CB 36.080 36.080 37.910 -1.830 RESID 68 (I): H 7.811 7.811 7.709 0.102 RESID 69 (I): N 117.955 117.955 119.603 -1.648 RESID 69 (I): HA 3.349 3.349 3.577 -0.228 RESID 69 (I): CA 63.413 63.413 65.854 -2.441 RESID 69 (I): CB 35.919 35.919 37.447 -1.528 RESID 69 (I): H 6.886 6.886 8.525 -1.639 RESID 70 (D): N 118.932 118.932 120.339 -1.407 RESID 70 (D): HA 4.396 4.396 4.349 0.047 RESID 70 (D): CA 56.035 56.035 58.079 -2.044 RESID 70 (D): CB 41.589 41.589 41.002 0.587 RESID 70 (D): H 9.100 9.100 8.276 0.824 RESID 71 (S): N 110.354 110.354 116.314 -5.960 RESID 71 (S): HA 4.104 4.104 4.136 -0.032 RESID 71 (S): CA 58.746 58.746 61.759 -3.013 RESID 71 (S): CB 61.136 61.136 63.006 -1.870 RESID 71 (S): H 7.938 7.938 7.876 0.062 RESID 72 (I): N 117.565 117.565 122.131 -4.566 RESID 72 (I): HA 3.265 3.265 3.498 -0.233 RESID 72 (I): CA 63.649 63.649 64.751 -1.102 RESID 72 (I): CB 35.764 35.764 37.081 -1.317 RESID 72 (I): H 7.912 7.912 7.810 0.102 RESID 73 (G): N 107.350 107.350 107.730 -0.380 RESID 73 (G): CA 44.747 44.747 46.947 -2.200 RESID 73 (G): H 8.847 8.847 8.507 0.340 RESID 74 (R): N 118.068 118.068 122.425 -4.357 RESID 74 (R): HA 3.950 3.950 3.696 0.254 RESID 74 (R): CA 59.172 59.172 59.802 -0.630 RESID 74 (R): CB 27.672 27.672 30.044 -2.372 RESID 74 (R): H 8.705 8.705 7.981 0.724 RESID 75 (A): N 123.817 123.817 121.737 2.080 RESID 75 (A): HA 4.216 4.216 3.965 0.251 RESID 75 (A): CA 52.862 52.862 55.331 -2.469 RESID 75 (A): CB 15.401 15.401 18.447 -3.046 RESID 75 (A): H 7.673 7.673 7.846 -0.173 RESID 76 (Y): N 119.918 119.918 119.491 0.427 RESID 76 (Y): HA 4.537 4.537 4.199 0.338 RESID 76 (Y): CA 55.093 55.093 59.602 -4.508 RESID 76 (Y): CB 33.803 33.803 37.326 -3.523 RESID 76 (Y): H 8.659 8.659 8.495 0.164 RESID 77 (L): N 123.387 123.387 120.082 3.305 RESID 77 (L): HA 3.814 3.814 3.754 0.060 RESID 77 (L): CA 55.175 55.175 57.796 -2.621 RESID 77 (L): CB 39.874 39.874 40.614 -0.740 RESID 77 (L): H 8.756 8.756 8.527 0.229 RESID 78 (D): N 120.181 120.181 118.433 1.748 RESID 78 (D): HA 4.295 4.295 4.212 0.083 RESID 78 (D): CA 54.803 54.803 57.692 -2.889 RESID 78 (D): CB 37.823 37.823 40.667 -2.844 RESID 78 (D): H 7.891 7.891 7.998 -0.107 RESID 79 (E): N 120.503 120.503 119.200 1.303 RESID 79 (E): HA 4.018 4.018 4.017 0.001 RESID 79 (E): CA 56.474 56.474 59.060 -2.586 RESID 79 (E): CB 27.204 27.204 29.285 -2.082 RESID 79 (E): H 7.502 7.502 8.316 -0.814 RESID 80 (T): N 111.013 111.013 115.444 -4.431 RESID 80 (T): HA 4.151 4.151 3.913 0.238 RESID 80 (T): CA 61.984 61.984 65.868 -3.884 RESID 80 (T): CB 67.420 67.420 68.599 -1.179 RESID 80 (T): H 7.883 7.883 7.989 -0.106 RESID 81 (R): N 120.172 120.172 120.419 -0.247 RESID 81 (R): HA 4.079 4.079 3.982 0.097 RESID 81 (R): CA 55.137 55.137 59.007 -3.870 RESID 81 (R): H 7.471 7.471 8.316 -0.845 RESID 82 (S): N 113.571 113.571 112.554 1.017 RESID 82 (S): HA 4.329 4.329 4.296 0.033 RESID 82 (S): CA 56.193 56.193 60.612 -4.419 RESID 82 (S): CB 72.312 72.312 63.382 8.931 RESID 82 (S): H 7.744 7.744 7.935 -0.191 RESID 83 (N): N 119.990 119.990 116.544 3.446 RESID 83 (N): HA 4.742 4.742 4.849 -0.107 RESID 83 (N): CA 50.163 50.163 53.854 -3.691 RESID 83 (N): H 7.792 7.792 8.033 -0.241 RESID 84 (S): N 116.799 116.799 112.739 4.060 RESID 84 (S): HA 4.291 4.291 4.632 -0.341 RESID 84 (S): CA 56.325 56.325 58.669 -2.345 RESID 84 (S): H 8.352 8.352 8.091 0.261 RESID 85 (N): N 120.087 120.087 122.606 -2.519 RESID 85 (N): HA 4.667 4.667 5.029 -0.362 RESID 85 (N): CA 50.808 50.808 52.402 -1.594 RESID 85 (N): H 8.362 8.362 8.465 -0.103 RESID 86 (S): N 116.068 116.068 114.594 1.474 RESID 86 (S): HA 4.362 4.362 4.531 -0.169 RESID 86 (S): CA 55.853 55.853 58.308 -2.455 RESID 86 (S): H 8.102 8.102 8.317 -0.215 RESID 87 (S): N 117.615 117.615 117.980 -0.365 RESID 87 (S): HA 4.302 4.302 4.564 -0.262 RESID 87 (S): CA 55.608 55.608 57.613 -2.005 RESID 87 (S): H 8.269 8.269 8.576 -0.307 RESID 88 (S): N 122.455 122.455 118.683 3.772 RESID 88 (S): CA 53.710 53.710 57.898 -4.188 RESID 88 (S): H 8.377 8.377 7.660 0.717 RESID 89 (N): N 115.430 115.430 125.024 -9.594 RESID 89 (N): CA 58.900 58.900 54.194 4.707 RESID 89 (N): H 8.141 8.141 8.499 -0.358 RESID 90 (K): N 128.071 128.071 116.101 11.970 RESID 90 (K): CA 55.381 55.381 56.202 -0.821 RESID 90 (K): H 7.961 7.961 8.398 -0.437 RESID 91 (P): HA 3.405 3.405 4.111 -0.706 RESID 91 (P): CA 60.621 60.621 62.776 -2.155 RESID 91 (P): CB 28.693 28.693 32.617 -3.924 RESID 92 (G): N 112.403 112.403 107.873 4.530 RESID 92 (G): CA 43.305 43.305 46.221 -2.916 RESID 92 (G): H 10.139 10.139 8.756 1.383 RESID 93 (T): N 106.254 106.254 109.561 -3.307 RESID 93 (T): HA 4.527 4.527 5.059 -0.532 RESID 93 (T): CA 56.663 56.663 59.823 -3.160 RESID 93 (T): CB 70.927 70.927 71.799 -0.872 RESID 93 (T): H 7.180 7.180 7.402 -0.222 RESID 94 (C): N 121.465 121.465 121.699 -0.234 RESID 94 (C): HA 3.450 3.450 3.863 -0.413 RESID 94 (C): CA 60.867 60.867 63.733 -2.866 RESID 94 (C): CB 25.246 25.246 26.882 -1.636 RESID 94 (C): H 8.777 8.777 8.647 0.130 RESID 95 (A): N 119.619 119.619 123.174 -3.555 RESID 95 (A): HA 3.842 3.842 3.818 0.024 RESID 95 (A): CA 52.745 52.745 55.654 -2.909 RESID 95 (A): CB 15.704 15.704 18.016 -2.312 RESID 95 (A): H 8.392 8.392 8.311 0.081 RESID 96 (H): N 118.081 118.081 119.258 -1.177 RESID 96 (H): HA 4.206 4.206 4.211 -0.005 RESID 96 (H): CA 57.691 57.691 59.599 -1.908 RESID 96 (H): CB 27.084 27.084 29.507 -2.423 RESID 96 (H): H 7.631 7.631 8.433 -0.802 RESID 97 (A): N 123.652 123.652 122.374 1.278 RESID 97 (A): HA 3.941 3.941 4.038 -0.097 RESID 97 (A): CA 53.158 53.158 55.550 -2.393 RESID 97 (A): CB 17.664 17.664 18.659 -0.995 RESID 97 (A): H 7.347 7.347 7.756 -0.409 RESID 98 (I): N 115.278 115.278 119.152 -3.874 RESID 98 (I): HA 3.524 3.524 3.519 0.004 RESID 98 (I): CA 62.983 62.983 65.903 -2.921 RESID 98 (I): CB 35.667 35.667 37.543 -1.876 RESID 98 (I): H 7.916 7.916 8.584 -0.668 RESID 99 (N): N 120.684 120.684 117.328 3.356 RESID 99 (N): HA 4.404 4.404 4.338 0.066 RESID 99 (N): CA 54.139 54.139 56.453 -2.314 RESID 99 (N): CB 36.245 36.245 38.290 -2.045 RESID 99 (N): H 7.978 7.978 8.005 -0.027 RESID 100 (T): N 117.791 117.791 116.778 1.013 RESID 100 (T): HA 3.630 3.630 3.852 -0.222 RESID 100 (T): CA 63.899 63.899 66.247 -2.348 RESID 100 (T): CB 66.038 66.038 68.648 -2.610 RESID 100 (T): H 8.295 8.295 8.110 0.185 RESID 101 (L): HA 3.718 3.718 3.908 -0.190 RESID 101 (L): CA 54.425 54.425 58.507 -4.082 RESID 101 (L): CB 41.188 41.188 41.736 -0.548 RESID 101 (L): H 7.825 7.825 8.436 -0.611 RESID 102 (G): N 105.767 105.767 103.706 2.061 RESID 102 (G): CA 45.341 45.341 46.744 -1.403 RESID 102 (G): H 8.591 8.591 8.312 0.279 RESID 103 (E): N 116.366 116.366 119.409 -3.043 RESID 103 (E): HA 4.067 4.067 4.366 -0.299 RESID 103 (E): CA 55.446 55.446 57.323 -1.877 RESID 103 (E): CB 27.377 27.377 30.308 -2.931 RESID 103 (E): H 7.471 7.471 7.833 -0.362 RESID 104 (V): N 108.377 108.377 113.277 -4.900 RESID 104 (V): HA 4.756 4.756 4.345 0.411 RESID 104 (V): CA 57.855 57.855 62.917 -5.062 RESID 104 (V): CB 30.878 30.878 33.589 -2.711 RESID 104 (V): H 7.016 7.016 7.837 -0.821 RESID 105 (I): N 123.784 123.784 122.932 0.852 RESID 105 (I): HA 3.754 3.754 3.511 0.243 RESID 105 (I): CA 58.400 58.400 64.742 -6.342 RESID 105 (I): CB 35.411 35.411 37.608 -2.197 RESID 105 (I): H 7.197 7.197 8.688 -1.491 RESID 106 (Q): N 121.117 121.117 118.638 2.479 RESID 106 (Q): HA 3.655 3.655 3.771 -0.116 RESID 106 (Q): CA 58.334 58.334 59.152 -0.818 RESID 106 (Q): CB 26.892 26.892 27.217 -0.325 RESID 106 (Q): H 8.549 8.549 8.527 0.022 RESID 107 (E): N 122.716 122.716 121.564 1.152 RESID 107 (E): HA 3.837 3.837 4.064 -0.227 RESID 107 (E): CA 56.588 56.588 58.587 -1.999 RESID 107 (E): CB 26.534 26.534 28.946 -2.412 RESID 107 (E): H 7.762 7.762 8.110 -0.348 RESID 108 (L): N 116.615 116.615 121.362 -4.747 RESID 108 (L): HA 3.979 3.979 3.921 0.058 RESID 108 (L): CA 54.794 54.794 57.934 -3.140 RESID 108 (L): CB 38.497 38.497 41.612 -3.115 RESID 108 (L): H 8.016 8.016 7.612 0.404 RESID 109 (L): N 118.708 118.708 118.840 -0.132 RESID 109 (L): HA 3.840 3.840 3.715 0.125 RESID 109 (L): CA 55.726 55.726 58.846 -3.120 RESID 109 (L): CB 41.322 41.322 41.522 -0.200 RESID 109 (L): H 8.801 8.801 8.330 0.471 RESID 110 (S): N 114.083 114.083 114.250 -0.167 RESID 110 (S): HA 3.848 3.848 3.743 0.105 RESID 110 (S): CA 60.127 60.127 61.486 -1.359 RESID 110 (S): CB 60.300 60.300 62.420 -2.120 RESID 110 (S): H 8.161 8.161 7.958 0.203 RESID 111 (D): N 120.151 120.151 123.076 -2.925 RESID 111 (D): HA 4.342 4.342 4.238 0.104 RESID 111 (D): CA 54.767 54.767 57.101 -2.334 RESID 111 (D): CB 39.744 39.744 40.240 -0.496 RESID 111 (D): H 7.614 7.614 7.964 -0.350 RESID 112 (A): N 116.927 116.927 122.522 -5.595 RESID 112 (A): HA 3.589 3.589 3.940 -0.351 RESID 112 (A): CA 52.723 52.723 55.300 -2.577 RESID 112 (A): CB 17.647 17.647 18.526 -0.879 RESID 112 (A): H 7.662 7.662 7.937 -0.275 RESID 113 (I): N 119.039 119.039 117.884 1.155 RESID 113 (I): HA 3.227 3.227 3.580 -0.353 RESID 113 (I): CA 63.680 63.680 64.716 -1.036 RESID 113 (I): CB 36.159 36.159 37.829 -1.670 RESID 113 (I): H 8.681 8.681 8.162 0.519 RESID 114 (A): N 120.055 120.055 120.715 -0.660 RESID 114 (A): HA 3.907 3.907 3.995 -0.088 RESID 114 (A): CA 52.588 52.588 54.366 -1.778 RESID 114 (A): CB 16.131 16.131 18.869 -2.738 RESID 114 (A): H 7.716 7.716 8.066 -0.350 RESID 115 (K): N 113.845 113.845 118.764 -4.919 RESID 115 (K): HA 4.083 4.083 3.997 0.086 RESID 115 (K): CA 53.955 53.955 57.656 -3.701 RESID 115 (K): CB 31.633 31.633 32.379 -0.746 RESID 115 (K): H 7.248 7.248 8.223 -0.975 RESID 116 (S): N 115.794 115.794 113.035 2.759 RESID 116 (S): HA 4.503 4.503 4.179 0.324 RESID 116 (S): CA 57.848 57.848 60.407 -2.559 RESID 116 (S): CB 63.380 63.380 63.922 -0.542 RESID 116 (S): H 7.124 7.124 8.179 -1.055 RESID 117 (N): N 119.747 119.747 119.367 0.380 RESID 117 (N): HA 4.522 4.522 4.741 -0.219 RESID 117 (N): CA 49.342 49.342 52.250 -2.908 RESID 117 (N): CB 35.282 35.282 39.322 -4.040 RESID 117 (N): H 8.457 8.457 8.407 0.050 RESID 118 (Q): N 117.591 117.591 119.599 -2.008 RESID 118 (Q): HA 3.777 3.777 3.928 -0.151 RESID 118 (Q): CA 57.184 57.184 60.439 -3.255 RESID 118 (Q): CB 31.541 31.541 28.413 3.128 RESID 118 (Q): H 8.418 8.418 8.721 -0.303 RESID 119 (D): N 119.281 119.281 117.778 1.503 RESID 119 (D): HA 4.290 4.290 4.658 -0.368 RESID 119 (D): CA 54.593 54.593 57.366 -2.773 RESID 119 (D): CB 38.903 38.903 40.309 -1.406 RESID 119 (D): H 7.973 7.973 8.627 -0.654 RESID 120 (H): N 118.871 118.871 117.586 1.285 RESID 120 (H): HA 4.340 4.340 4.083 0.257 RESID 120 (H): CA 55.758 55.758 58.976 -3.218 RESID 120 (H): CB 27.728 27.728 29.640 -1.912 RESID 120 (H): H 8.702 8.702 8.387 0.315 RESID 121 (K): N 120.739 120.739 118.542 2.197 RESID 121 (K): HA 3.768 3.768 3.896 -0.128 RESID 121 (K): CA 59.685 59.685 59.793 -0.108 RESID 121 (K): CB 30.924 30.924 31.413 -0.489 RESID 121 (K): H 8.990 8.990 8.808 0.182 RESID 122 (E): N 117.889 117.889 119.586 -1.697 RESID 122 (E): HA 4.062 4.062 4.050 0.012 RESID 122 (E): CA 56.105 56.105 59.456 -3.351 RESID 122 (E): CB 26.691 26.691 29.136 -2.445 RESID 122 (E): H 7.615 7.615 7.974 -0.359 RESID 123 (K): N 119.139 119.139 119.079 0.060 RESID 123 (K): HA 3.959 3.959 4.129 -0.170 RESID 123 (K): CA 56.602 56.602 58.653 -2.051 RESID 123 (K): CB 30.223 30.223 31.933 -1.710 RESID 123 (K): H 7.550 7.550 7.685 -0.135 RESID 124 (I): N 123.103 123.103 119.926 3.177 RESID 124 (I): HA 3.226 3.226 3.451 -0.225 RESID 124 (I): CA 63.684 63.684 65.737 -2.053 RESID 124 (I): CB 34.743 34.743 37.506 -2.763 RESID 124 (I): H 8.356 8.356 7.763 0.593 RESID 125 (R): N 122.162 122.162 119.820 2.342 RESID 125 (R): HA 3.106 3.106 3.916 -0.810 RESID 125 (R): CA 58.024 58.024 59.519 -1.495 RESID 125 (R): CB 31.971 31.971 30.109 1.862 RESID 125 (R): H 7.988 7.988 7.877 0.111 RESID 126 (M): N 115.215 115.215 118.986 -3.771 RESID 126 (M): HA 3.973 3.973 4.119 -0.146 RESID 126 (M): CA 55.896 55.896 58.900 -3.004 RESID 126 (M): CB 29.856 29.856 32.440 -2.583 RESID 126 (M): H 7.455 7.455 7.808 -0.353 RESID 127 (L): N 122.351 122.351 120.706 1.645 RESID 127 (L): HA 3.552 3.552 3.761 -0.209 RESID 127 (L): CA 54.788 54.788 57.929 -3.142 RESID 127 (L): CB 39.278 39.278 41.290 -2.012 RESID 127 (L): H 7.479 7.479 7.862 -0.383 RESID 128 (L): HA 3.883 3.883 3.256 0.627 RESID 128 (L): CA 55.347 55.347 58.283 -2.936 RESID 128 (L): CB 38.809 38.809 41.341 -2.532 RESID 128 (L): H 7.841 7.841 7.682 0.159 RESID 129 (D): N 116.915 116.915 119.887 -2.972 RESID 129 (D): HA 4.387 4.387 4.302 0.085 RESID 129 (D): CA 52.599 52.599 57.952 -5.353 RESID 129 (D): CB 37.866 37.866 41.022 -3.156 RESID 129 (D): H 7.034 7.034 7.698 -0.664 RESID 130 (I): N 124.155 124.155 119.888 4.267 RESID 130 (I): HA 3.643 3.643 3.696 -0.053 RESID 130 (I): CA 63.376 63.376 64.909 -1.533 RESID 130 (I): CB 34.784 34.784 37.710 -2.926 RESID 130 (I): H 7.671 7.671 7.922 -0.251 RESID 131 (W): N 125.421 125.421 120.534 4.887 RESID 131 (W): H 8.831 8.831 7.904 0.927 RESID 142 (L): HA 7.439 7.439 4.871 2.568 RESID 143 (N): HA 4.483 4.483 4.363 0.120 RESID 143 (N): CA 51.737 51.737 55.989 -4.252 RESID 144 (A): N 121.013 121.013 124.246 -3.233 RESID 144 (A): HA 4.104 4.104 4.011 0.093 RESID 144 (A): CA 52.678 52.678 54.674 -1.996 RESID 144 (A): CB 15.376 15.376 18.714 -3.338 RESID 144 (A): H 8.212 8.212 8.150 0.062 RESID 145 (I): N 117.646 117.646 115.736 1.910 RESID 145 (I): HA 3.828 3.828 3.585 0.243 RESID 145 (I): CA 58.344 58.344 62.798 -4.454 RESID 145 (I): CB 37.142 37.142 36.331 0.811 RESID 145 (I): H 7.183 7.183 7.802 -0.619 RESID 146 (R): N 121.150 121.150 121.139 0.011 RESID 146 (R): HA 3.902 3.902 3.983 -0.081 RESID 146 (R): CA 58.465 58.465 58.927 -0.462 RESID 146 (R): CB 27.783 27.783 29.991 -2.208 RESID 146 (R): H 8.477 8.477 7.639 0.838 RESID 147 (S): N 111.836 111.836 114.507 -2.671 RESID 147 (S): HA 4.162 4.162 4.522 -0.360 RESID 147 (S): CA 58.642 58.642 57.696 0.946 RESID 147 (S): CB 60.972 60.972 63.383 -2.411 RESID 147 (S): H 8.187 8.187 7.821 0.366 RESID 148 (K): N 118.675 118.675 128.728 -10.053 RESID 148 (K): HA 4.138 4.138 3.725 0.413 RESID 148 (K): CA 56.017 56.017 58.829 -2.812 RESID 148 (K): CB 31.780 31.780 31.597 0.183 RESID 148 (K): H 7.837 7.837 8.843 -1.006 RESID 149 (C): N 113.256 113.256 118.740 -5.484 RESID 149 (C): HA 4.592 4.592 3.943 0.649 RESID 149 (C): CA 52.012 52.012 62.071 -10.059 RESID 149 (C): H 8.267 8.267 7.556 0.711 RESID 150 (F): N 116.623 116.623 120.854 -4.231 RESID 150 (F): HA 4.944 4.944 4.274 0.670 RESID 150 (F): CA 54.409 54.409 60.548 -6.139 RESID 150 (F): CB 37.053 37.053 37.097 -0.044 RESID 150 (F): H 7.373 7.373 8.113 -0.740 RESID 151 (A): N 122.583 122.583 122.258 0.325 RESID 151 (A): HA 4.179 4.179 3.695 0.484 RESID 151 (A): CA 50.641 50.641 54.458 -3.817 RESID 151 (A): CB 15.939 15.939 17.602 -1.663 RESID 151 (A): H 7.710 7.710 6.122 1.588 RESID 152 (M): N 118.250 118.250 115.106 3.144 RESID 152 (M): HA 4.262 4.262 3.954 0.308 RESID 152 (M): CA 53.482 53.482 57.905 -4.423 RESID 152 (M): CB 30.488 30.488 31.983 -1.495 RESID 152 (M): H 8.086 8.086 7.492 0.594 RESID 153 (D): N 121.780 121.780 120.198 1.582 RESID 153 (D): HA 4.478 4.478 4.387 0.091 RESID 153 (D): CA 51.626 51.626 56.291 -4.665 RESID 153 (D): CB 38.460 38.460 41.122 -2.662 RESID 153 (D): H 8.299 8.299 8.091 0.208 RESID 154 (L): N 122.337 122.337 118.076 4.261 RESID 154 (L): HA 4.108 4.108 4.291 -0.183 RESID 154 (L): CA 52.853 52.853 55.958 -3.105 RESID 154 (L): CB 39.716 39.716 42.078 -2.362 RESID 154 (L): H 8.072 8.072 7.965 0.107 RESID 155 (E): N 119.995 119.995 119.385 0.610 RESID 155 (E): HA 3.995 3.995 3.956 0.039 RESID 155 (E): CA 54.299 54.299 57.193 -2.894 RESID 155 (E): CB 27.634 27.634 28.298 -0.664 RESID 155 (E): H 8.151 8.151 7.607 0.544 RESID 156 (H): N 118.980 118.980 123.506 -4.526 RESID 156 (H): HA 4.220 4.220 4.467 -0.247 RESID 156 (H): CA 53.443 53.443 56.973 -3.530 RESID 156 (H): H 8.007 8.007 8.009 -0.002 RESID 157 (H): N 121.956 121.956 121.912 0.044 RESID 157 (H): HA 4.411 4.411 4.886 -0.475 RESID 157 (H): CA 53.252 53.252 55.625 -2.373 RESID 157 (H): H 8.580 8.580 8.150 0.430 RESID 158 (H): N 125.474 125.474 122.300 3.174 RESID 158 (H): CA 54.628 54.628 54.909 -0.281 RESID 158 (H): H 7.906 7.906 7.820 0.086 N HA C CA CB H RESID 5 (D): 4.944 -0.353 ----- -0.190 -1.243 0.166 RESID 6 (D): 1.070 -0.334 ----- -0.435 -4.515 0.970 RESID 7 (F): 2.542 -0.202 ----- -2.010 -2.827 -0.402 RESID 8 (Q): -3.199 -0.066 ----- -3.869 -3.243 -0.203 RESID 9 (N): 0.232 0.019 ----- -2.532 -2.100 0.023 RESID 10 (F): 4.043 -0.231 ----- -2.143 -3.164 0.144 RESID 11 (V): -0.348 -0.260 ----- -2.341 -1.007 -0.282 RESID 12 (A): -1.833 0.064 ----- -3.234 -2.220 -0.440 RESID 13 (T): 0.710 -0.216 ----- -2.001 -3.081 -0.054 RESID 14 (L): 4.446 0.098 ----- -2.369 -2.412 0.535 RESID 15 (E): -2.392 -0.049 ----- -3.590 -2.227 -0.051 RESID 16 (S): 0.107 0.019 ----- -2.524 -2.918 -0.370 RESID 17 (F): 2.498 -0.255 ----- -1.435 -2.042 0.168 RESID 18 (K): -1.636 0.001 ----- -1.674 -2.296 0.054 RESID 19 (D): -3.583 0.078 ----- -3.706 -2.682 -0.576 RESID 20 (L): -0.099 0.267 ----- -4.578 ----- -0.459 RESID 21 (K): 5.879 -0.174 ----- -1.688 -0.909 0.693 RESID 22 (S): -3.241 -0.203 ----- -2.858 -1.990 0.682 RESID 23 (G): -1.818 ----- ----- -0.888 ----- -1.271 RESID 24 (I): 1.830 -0.176 ----- -1.046 -1.889 0.635 RESID 25 (S): -2.794 0.416 ----- -5.966 -4.341 -3.024 RESID 26 (G): 6.604 ----- ----- -1.615 ----- -0.103 RESID 27 (S): 3.918 0.265 ----- -2.689 -0.773 1.567 RESID 28 (R): 3.435 -0.053 ----- -2.299 -1.775 -0.257 RESID 29 (I): 0.932 0.128 ----- -0.648 -1.698 0.622 RESID 30 (K): 3.993 0.132 ----- -2.352 -2.668 0.016 RESID 31 (K): 0.638 0.023 ----- -1.735 -1.827 -0.297 RESID 32 (L): -1.025 0.054 ----- -3.157 -1.555 0.217 RESID 33 (T): 1.269 -0.225 ----- -2.896 -2.374 -0.368 RESID 34 (T): 1.167 -0.077 ----- -2.167 -2.285 0.653 RESID 35 (Y): -1.842 0.227 ----- -1.522 -2.242 -0.511 RESID 36 (A): -0.664 -0.130 ----- -1.951 -3.490 0.003 RESID 37 (L): 1.627 0.166 ----- -3.788 -1.796 0.229 RESID 38 (D): 1.389 0.247 ----- -3.963 -2.151 -0.478 RESID 39 (H): 0.488 -0.065 ----- -1.724 -3.705 -0.717 RESID 40 (I): -0.714 -0.493 ----- 1.172 -1.077 -0.613 RESID 41 (D): -3.784 -0.406 ----- 0.024 -3.314 -0.077 RESID 42 (I): 1.528 0.138 ----- -2.365 -3.640 0.208 RESID 43 (E): -2.185 -0.063 ----- -2.820 -4.449 0.240 RESID 44 (S): -2.426 -0.172 ----- -2.108 -2.839 0.153 RESID 45 (K): -0.018 0.088 ----- -2.547 -0.653 -0.848 RESID 46 (I): -0.611 -0.269 ----- -1.715 -0.698 -0.663 RESID 47 (I): -0.934 0.093 ----- -5.605 -4.205 1.191 RESID 48 (S): -2.590 -0.242 ----- -2.374 -2.448 -1.241 RESID 49 (L): -3.103 -0.023 ----- -2.814 -2.395 -0.865 RESID 50 (I): -2.343 0.524 ----- -2.061 ----- 0.204 RESID 51 (I): 3.636 -0.082 ----- -1.821 -1.871 0.053 RESID 52 (D): -0.153 -0.078 ----- -3.075 -3.094 -0.406 RESID 53 (Y): -1.639 -0.262 ----- -1.721 -2.636 -0.494 RESID 54 (S): -3.637 -0.240 ----- -2.449 -0.993 -0.760 RESID 55 (R): -5.303 0.091 ----- -1.549 -1.165 0.151 RESID 56 (L): -3.548 0.241 ----- -4.382 -1.154 -0.073 RESID 57 (C): 3.794 -0.139 ----- -3.631 -5.049 0.387 RESID 58 (P): ----- -0.078 ----- -2.312 -2.295 ----- RESID 59 (D): 5.354 -0.272 ----- -2.165 -2.790 0.007 RESID 60 (S): -6.346 0.047 ----- -4.096 -1.032 -0.386 RESID 61 (H): 0.609 0.076 ----- -3.547 1.070 0.001 RESID 62 (K): 1.041 -0.272 ----- -3.823 -1.778 -0.673 RESID 63 (L): -2.275 -0.343 ----- -0.844 -3.217 -0.319 RESID 64 (G): -1.048 ----- ----- -2.092 ----- 0.721 RESID 65 (S): -0.261 0.124 ----- -2.839 4.264 -0.716 RESID 66 (L): 1.851 0.411 ----- -4.330 -3.701 -0.585 RESID 67 (Y): 4.096 0.327 ----- -7.504 -3.375 0.424 RESID 68 (I): 0.819 -0.345 ----- -1.312 -1.830 0.102 RESID 69 (I): -1.648 -0.228 ----- -2.441 -1.528 -1.639 RESID 70 (D): -1.407 0.047 ----- -2.044 0.587 0.824 RESID 71 (S): -5.960 -0.032 ----- -3.013 -1.870 0.062 RESID 72 (I): -4.566 -0.233 ----- -1.102 -1.317 0.102 RESID 73 (G): -0.380 ----- ----- -2.200 ----- 0.340 RESID 74 (R): -4.357 0.254 ----- -0.630 -2.372 0.724 RESID 75 (A): 2.080 0.251 ----- -2.469 -3.046 -0.173 RESID 76 (Y): 0.427 0.338 ----- -4.508 -3.523 0.164 RESID 77 (L): 3.305 0.060 ----- -2.621 -0.740 0.229 RESID 78 (D): 1.748 0.083 ----- -2.889 -2.844 -0.107 RESID 79 (E): 1.303 0.001 ----- -2.586 -2.082 -0.814 RESID 80 (T): -4.431 0.238 ----- -3.884 -1.179 -0.106 RESID 81 (R): -0.247 0.097 ----- -3.870 ----- -0.845 RESID 82 (S): 1.017 0.033 ----- -4.419 8.931 -0.191 RESID 83 (N): 3.446 -0.107 ----- -3.691 ----- -0.241 RESID 84 (S): 4.060 -0.341 ----- -2.345 ----- 0.261 RESID 85 (N): -2.519 -0.362 ----- -1.594 ----- -0.103 RESID 86 (S): 1.474 -0.169 ----- -2.455 ----- -0.215 RESID 87 (S): -0.365 -0.262 ----- -2.005 ----- -0.307 RESID 88 (S): 3.772 ----- ----- -4.188 ----- 0.717 RESID 89 (N): -9.594 ----- ----- 4.707 ----- -0.358 RESID 90 (K): 11.970 ----- ----- -0.821 ----- -0.437 RESID 91 (P): ----- -0.706 ----- -2.155 -3.924 ----- RESID 92 (G): 4.530 ----- ----- -2.916 ----- 1.383 RESID 93 (T): -3.307 -0.532 ----- -3.160 -0.872 -0.222 RESID 94 (C): -0.234 -0.413 ----- -2.866 -1.636 0.130 RESID 95 (A): -3.555 0.024 ----- -2.909 -2.312 0.081 RESID 96 (H): -1.177 -0.005 ----- -1.908 -2.423 -0.802 RESID 97 (A): 1.278 -0.097 ----- -2.393 -0.995 -0.409 RESID 98 (I): -3.874 0.004 ----- -2.921 -1.876 -0.668 RESID 99 (N): 3.356 0.066 ----- -2.314 -2.045 -0.027 RESID 100 (T): 1.013 -0.222 ----- -2.348 -2.610 0.185 RESID 101 (L): ----- -0.190 ----- -4.082 -0.548 -0.611 RESID 102 (G): 2.061 ----- ----- -1.403 ----- 0.279 RESID 103 (E): -3.043 -0.299 ----- -1.877 -2.931 -0.362 RESID 104 (V): -4.900 0.411 ----- -5.062 -2.711 -0.821 RESID 105 (I): 0.852 0.243 ----- -6.342 -2.197 -1.491 RESID 106 (Q): 2.479 -0.116 ----- -0.818 -0.325 0.022 RESID 107 (E): 1.152 -0.227 ----- -1.999 -2.412 -0.348 RESID 108 (L): -4.747 0.058 ----- -3.140 -3.115 0.404 RESID 109 (L): -0.132 0.125 ----- -3.120 -0.200 0.471 RESID 110 (S): -0.167 0.105 ----- -1.359 -2.120 0.203 RESID 111 (D): -2.925 0.104 ----- -2.334 -0.496 -0.350 RESID 112 (A): -5.595 -0.351 ----- -2.577 -0.879 -0.275 RESID 113 (I): 1.155 -0.353 ----- -1.036 -1.670 0.519 RESID 114 (A): -0.660 -0.088 ----- -1.778 -2.738 -0.350 RESID 115 (K): -4.919 0.086 ----- -3.701 -0.746 -0.975 RESID 116 (S): 2.759 0.324 ----- -2.559 -0.542 -1.055 RESID 117 (N): 0.380 -0.219 ----- -2.908 -4.040 0.050 RESID 118 (Q): -2.008 -0.151 ----- -3.255 3.128 -0.303 RESID 119 (D): 1.503 -0.368 ----- -2.773 -1.406 -0.654 RESID 120 (H): 1.285 0.257 ----- -3.218 -1.912 0.315 RESID 121 (K): 2.197 -0.128 ----- -0.108 -0.489 0.182 RESID 122 (E): -1.697 0.012 ----- -3.351 -2.445 -0.359 RESID 123 (K): 0.060 -0.170 ----- -2.051 -1.710 -0.135 RESID 124 (I): 3.177 -0.225 ----- -2.053 -2.763 0.593 RESID 125 (R): 2.342 -0.810 ----- -1.495 1.862 0.111 RESID 126 (M): -3.771 -0.146 ----- -3.004 -2.583 -0.353 RESID 127 (L): 1.645 -0.209 ----- -3.142 -2.012 -0.383 RESID 128 (L): ----- 0.627 ----- -2.936 -2.532 0.159 RESID 129 (D): -2.972 0.085 ----- -5.353 -3.156 -0.664 RESID 130 (I): 4.267 -0.053 ----- -1.533 -2.926 -0.251 RESID 131 (W): 4.887 ----- ----- ----- ----- 0.927 RESID 142 (L): ----- 2.568 ----- ----- ----- ----- RESID 143 (N): ----- 0.120 ----- -4.252 ----- ----- RESID 144 (A): -3.233 0.093 ----- -1.996 -3.338 0.062 RESID 145 (I): 1.910 0.243 ----- -4.454 0.811 -0.619 RESID 146 (R): 0.011 -0.081 ----- -0.462 -2.208 0.838 RESID 147 (S): -2.671 -0.360 ----- 0.946 -2.411 0.366 RESID 148 (K): -10.053 0.413 ----- -2.812 0.183 -1.006 RESID 149 (C): -5.484 0.649 ----- -10.059 ----- 0.711 RESID 150 (F): -4.231 0.670 ----- -6.139 -0.044 -0.740 RESID 151 (A): 0.325 0.484 ----- -3.817 -1.663 1.588 RESID 152 (M): 3.144 0.308 ----- -4.423 -1.495 0.594 RESID 153 (D): 1.582 0.091 ----- -4.665 -2.662 0.208 RESID 154 (L): 4.261 -0.183 ----- -3.105 -2.362 0.107 RESID 155 (E): 0.610 0.039 ----- -2.894 -0.664 0.544 RESID 156 (H): -4.526 -0.247 ----- -3.530 ----- -0.002 RESID 157 (H): 0.044 -0.475 ----- -2.373 ----- 0.430 RESID 158 (H): 3.174 ----- ----- -0.281 ----- 0.086 DATA CS_STAT_INFO N RMS: 3.250 ppm Count: 138 Average Difference: 0.103 +/- 3.260 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 146 Average Difference: 0.007 +/- 0.343 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: 3.084 ppm Count: 143 Average Difference: 2.631 +/- 1.616 ppm DATA CS_STAT_INFO CB RMS: 2.529 ppm Count: 120 Average Difference: 1.866 +/- 1.713 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 140 Average Difference: 0.087 +/- 0.619 ppm